Charm++> Running on Gemini (GNI) with 20 processes Charm++> static SMSG Charm++> SMSG memory: 98.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> only comm thread send/recv messages Charm++> Cray TLB page size: 8192K Charm++> Running in SMP mode: numNodes 20, 7 worker threads per process Charm++> The comm. thread both sends and receives messages Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.7.1-0-gbdf6a1b-namd-charm-6.7.1-build-2016-Sep-14-128936 CharmLB> Load balancer assumes all CPUs are same. Charm++> cpu affinity enabled. Charm++> cpuaffinity PE-core map : 2-14:2 Charm++> set comm 0 on node 0 to core #0 Charm++> Running on 20 unique compute nodes (16-way SMP). Info: Built with CUDA version 7050 Did not find +devices i,j,k,... argument, using all Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 4 physical rank 4 binding to CUDA device 0 on physical node 0: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Info: NAMD 2.11 for CRAY-XE-ugni-smp-BlueWaters-CUDA Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60701 for gemini_gni-crayxe-persistent-smp Info: Built Fri Sep 30 14:05:31 CDT 2016 by jphillip on h2ologin1 Info: Running on 140 processors, 20 nodes, 20 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0289485 s Pe 12 physical rank 5 will use CUDA device of pe 7 Pe 13 physical rank 6 will use CUDA device of pe 7 Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 8 physical rank 1 will use CUDA device of pe 7 Pe 11 physical rank 4 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.1797 MB of memory in use based on /proc/self/stat Info: Configuration file is MD.1.conf Info: Working in the current directory /mnt/c/scratch/sciteam/ribeiro/1kjf/1kjf/HIVprotease_with_substrate/run TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: consexp (constraints) Warning: consref (constraints) Warning: conskfile (constraints) Warning: conskcol (constraints) Warning: constraintScaling (constraints) Warning: ionConcentration (GBIS) Warning: alphaCutoff (GBIS) Info: EXTENDED SYSTEM FILE MD.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 96.2664 0 0 Info: PERIODIC CELL BASIS 2 0 78.5667 0 Info: PERIODIC CELL BASIS 3 0 0 74.3336 Info: PERIODIC CELL CENTER -1.95766 -0.551184 0.692551 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING LOAD FROM NODE 0 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: VELOCITY FILE MD.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME MD.1.dcd Info: DCD FREQUENCY 5000 Info: DCD FIRST STEP 5000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME MD.1.xst Info: XST FREQUENCY 5000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME MD.1 Info: RESTART FILENAME MD.1.restart Info: RESTART FREQUENCY 5000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0.495 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.995 Info: ENERGY OUTPUT STEPS 1000 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 1000 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 300 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 8.23964e-06 8.23964e-06 8.23964e-06 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 108 80 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from system Info: Attempting to read FFTW data from FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1475678407 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB HIVprotease_with_substrate_QwikMD.pdb Info: STRUCTURE FILE HIVprotease_with_substrate_QwikMD.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS toppar_all36_prot_heme_qwikmd.str Info: PARAMETERS Retinal_schiff_based_qwikmd.str Info: PARAMETERS toppar_water_ions_namd.str Info: PARAMETERS toppar_all36_carb_glycopeptide.str Info: PARAMETERS par_all36_lipid.prm Info: PARAMETERS par_all36_na.prm Info: PARAMETERS par_all36_prot.prm Info: PARAMETERS par_all36_carb.prm Info: PARAMETERS par_all36_cgenff.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES MD.restart.coor Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 960 BONDS Info: 2764 ANGLES Info: 6606 DIHEDRAL Info: 220 IMPROPER Info: 6 CROSSTERM Info: 366 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 1.34412 Info: Reading pdb file HIVprotease_with_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.182067 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 57267 ATOMS Info: 39241 BONDS Info: 24072 ANGLES Info: 8937 DIHEDRALS Info: 561 IMPROPERS Info: 202 CROSSTERMS Info: 0 EXCLUSIONS Info: 55544 RIGID BONDS Info: 116257 DEGREES OF FREEDOM Info: 19667 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19667 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 349457 amu Info: TOTAL CHARGE = 2.40654e-06 e Info: MASS DENSITY = 1.03218 g/cm^3 Info: ATOM DENSITY = 0.101861 atoms/A^3 Info: ***************************** Info: Reading from binary file MD.restart.coor Info: Info: Entering startup at 2.39226 s, 145.547 MB of memory in use Info: Startup phase 0 took 0.000345367 s, 145.582 MB of memory in use Info: ADDED 72107 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0933133 s, 156.316 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556 Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946 Info: Updated CUDA LJ table with 366 x 366 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.01046 s, 161.934 MB of memory in use Info: Startup phase 3 took 0.00020864 s, 162.176 MB of memory in use Info: Startup phase 4 took 0.00146938 s, 164.578 MB of memory in use Info: Startup phase 5 took 0.000211217 s, 164.617 MB of memory in use Info: PATCH GRID IS 11 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file MD.restart.vel Info: REMOVING COM VELOCITY 0.0123347 -0.0103788 0.00195681 Info: LARGEST PATCH (81) HAS 362 ATOMS Info: TORUS A SIZE 24 USING 3 Info: TORUS B SIZE 24 USING 2 3 Info: TORUS C SIZE 24 USING 16 17 18 19 20 Info: TORUS MINIMAL MESH SIZE IS 1 BY 2 BY 5 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0634295 s, 175.914 MB of memory in use Info: PME using 54 and 40 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 5 8 10 12 17 19 22 24 26 ... Info: PME TRANS LOCATIONS: 1 6 9 13 15 20 23 27 29 34 ... Info: PME USING 20 GRID NODES AND 20 TRANS NODES Info: Startup phase 7 took 0.679029 s, 175.934 MB of memory in use Info: Startup phase 8 took 0.00294771 s, 175.398 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0114307 s, 175.398 MB of memory in use Info: CREATING 6254 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 258 unique exclusion lists needing 756 bytes Pe 8 hosts 0 local and 10 remote patches for pe 7 Pe 9 hosts 0 local and 5 remote patches for pe 7 Pe 7 hosts 0 local and 5 remote patches for pe 7 Pe 11 hosts 0 local and 5 remote patches for pe 7 Pe 13 hosts 0 local and 5 remote patches for pe 7 Pe 10 hosts 0 local and 4 remote patches for pe 7 Pe 12 hosts 0 local and 8 remote patches for pe 7 Pe 4 hosts 0 local and 5 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 2 hosts 0 local and 9 remote patches for pe 4 Pe 6 hosts 0 local and 6 remote patches for pe 4 Pe 5 hosts 0 local and 8 remote patches for pe 4 Pe 3 hosts 0 local and 7 remote patches for pe 4 Info: Startup phase 10 took 0.0279363 s, 179.438 MB of memory in use Info: Building spanning tree ... send: 1 recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 Info: Startup phase 11 took 0.000404461 s, 179.613 MB of memory in use Info: Startup phase 12 took 0.000104771 s, 179.613 MB of memory in use Info: Finished startup at 3.28355 s, 179.613 MB of memory in use TCL: Running for 10000000 steps Pe 4 has 0 local and 45 remote patches and 0 local and 184 remote computes. Pe 7 has 0 local and 42 remote patches and 0 local and 207 remote computes. PRESSURE: 0 263.139 42.2039 -19.1825 42.2036 8.55033 -23.9067 -19.1831 -23.9061 108.566 GPRESSURE: 0 302.57 18.7427 -6.72053 -30.8408 33.5181 -29.2768 -46.005 -52.6207 141.832 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 628.7802 1813.7383 1831.4288 103.7303 -213260.5754 18501.6343 0.0000 0.0000 34519.8848 -155861.3788 298.8413 -190381.2636 -155766.3055 298.8413 126.7518 159.3065 562209.9892 126.7518 159.3065 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 4.5459 LDB: ============== END OF LOAD BALANCING =============== 4.5461 LDB: =============== DONE WITH MIGRATION ================ 4.54775 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4.77099 LDB: Largest compute 5797 load 0.018871 is 19.5% of average load 0.097012 LDB: Average compute 0.001105 is 1.1% of average load 0.097012 LDB: Partitioning computes with target load 0.009701 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.018871 LDB: ============== END OF LOAD BALANCING =============== 4.77623 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.78082 Info: Initial time: 140 CPUs 0.0147399 s/step 0.0853005 days/ns 195.355 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.83651 LDB: ============== END OF LOAD BALANCING =============== 4.83667 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.83831 LDB: ============= START OF LOAD BALANCING ============== 5.05895 LDB: Largest compute 5797 load 0.019104 is 19.8% of average load 0.096695 LDB: Average compute 0.001101 is 1.1% of average load 0.096695 LDB: TIME 5.06246 LOAD: AVG 0.0966949 MAX 0.217649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 194.73 MB LDB: TIME 5.06377 LOAD: AVG 0.0966949 MAX 0.145318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 TorusLB MEM: 194.746 MB LDB: ============== END OF LOAD BALANCING =============== 5.06692 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.07144 Info: Initial time: 140 CPUs 0.00274887 s/step 0.0159078 days/ns 198.168 MB memory LDB: ============= START OF LOAD BALANCING ============== 5.33358 LDB: Largest compute 5797 load 0.024278 is 19.9% of average load 0.122207 LDB: Average compute 0.001375 is 1.1% of average load 0.122207 LDB: TIME 5.33703 LOAD: AVG 0.122207 MAX 0.183114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 198.168 MB LDB: TIME 5.33733 LOAD: AVG 0.122207 MAX 0.183114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 198.168 MB LDB: TIME 5.33742 LOAD: AVG 0.122207 MAX 0.183114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 198.168 MB LDB: ============== END OF LOAD BALANCING =============== 5.33935 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.34363 Info: Initial time: 140 CPUs 0.00261913 s/step 0.015157 days/ns 199.137 MB memory LDB: ============= START OF LOAD BALANCING ============== 5.60471 LDB: Largest compute 5797 load 0.023650 is 19.5% of average load 0.121343 LDB: Average compute 0.001361 is 1.1% of average load 0.121343 LDB: TIME 5.60817 LOAD: AVG 0.121343 MAX 0.181754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 199.32 MB LDB: TIME 5.60848 LOAD: AVG 0.121343 MAX 0.181754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.32 MB LDB: TIME 5.60857 LOAD: AVG 0.121343 MAX 0.181754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5.61033 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.61468 Info: Benchmark time: 140 CPUs 0.00260925 s/step 0.0150999 days/ns 197.062 MB memory Info: Benchmark time: 140 CPUs 0.00261458 s/step 0.0151307 days/ns 197.121 MB memory Info: Benchmark time: 140 CPUs 0.00261902 s/step 0.0151564 days/ns 197.121 MB memory Info: Benchmark time: 140 CPUs 0.00265747 s/step 0.0153789 days/ns 197.121 MB memory Info: Benchmark time: 140 CPUs 0.00264083 s/step 0.0152826 days/ns 197.121 MB memory Info: Benchmark time: 140 CPUs 0.00259026 s/step 0.0149899 days/ns 197.121 MB memory PRESSURE: 1000 -43.8929 -148.498 4.96312 -148.497 200.846 -24.4794 4.96236 -24.4787 158.506 GPRESSURE: 1000 -3.78283 -159.155 12.77 -62.2445 271.839 -68.3222 50.5681 -28.9933 154.231 PRESSAVG: 1000 5.56401 4.76413 25.8762 4.76413 -15.1269 27.7114 25.8762 27.7114 15.3332 GPRESSAVG: 1000 5.59685 4.88659 26.1321 4.99277 -14.8648 27.3206 25.7109 27.979 15.2878 TIMING: 1000 CPU: 3.93838, 0.0038916/step Wall: 3.93838, 0.0038916/step, 10.8089 hours remaining, 197.121094 MB of memory in use. ENERGY: 1000 614.4863 1896.0012 1819.8150 113.0479 -213138.8201 18270.6615 0.0000 0.0000 34357.2370 -156067.5713 297.4332 -190424.8082 -155978.2067 298.3334 105.1531 140.7624 561261.2283 1.9234 2.0066 PRESSURE: 2000 -20.4485 62.6789 -167.34 62.6796 61.3457 81.9559 -167.34 81.9556 -212.526 GPRESSURE: 2000 24.9372 65.5625 -155.955 78.2969 30.0832 126.502 -209.633 86.8093 -127.979 PRESSAVG: 2000 -37.8559 -1.86702 29.0191 -1.867 0.288262 22.0565 29.0191 22.0565 35.2942 GPRESSAVG: 2000 -37.7847 -1.61746 29.2804 -1.67317 0.210794 22.2505 29.0035 21.6198 35.3122 TIMING: 2000 CPU: 6.54885, 0.00261047/step Wall: 6.54885, 0.00261047/step, 7.24985 hours remaining, 197.402344 MB of memory in use. ENERGY: 2000 671.8447 1868.6694 1814.2222 121.1769 -212691.7885 17916.7033 0.0000 0.0000 34705.0663 -155594.1057 300.4444 -190299.1720 -155495.4917 298.7045 -57.2096 -24.3194 561688.8518 -0.7578 -0.7539 PRESSURE: 3000 111.359 35.0436 16.3357 35.0439 -235.957 67.0043 16.336 67.0041 -146.281 GPRESSURE: 3000 114.04 24.0541 -62.9378 90.4853 -242.385 69.2515 62.9353 80.5911 -56.3673 PRESSAVG: 3000 -17.6532 3.62935 -22.1291 3.62938 20.9066 11.8839 -22.129 11.8839 -0.552963 GPRESSAVG: 3000 -17.7935 3.26493 -22.0956 3.62373 21.0324 11.4488 -22.3896 12.2848 -0.519543 TIMING: 3000 CPU: 9.15425, 0.0026054/step Wall: 9.15425, 0.0026054/step, 7.23504 hours remaining, 197.402344 MB of memory in use. ENERGY: 3000 627.2605 1863.3809 1842.8471 105.1985 -213095.6622 18171.9954 0.0000 0.0000 34263.8783 -156221.1016 296.6250 -190484.9799 -156134.8650 299.1101 -90.2929 -61.5708 563365.8417 0.9002 0.9065 PRESSURE: 4000 285.828 83.5006 255.517 83.5 -97.2273 122.913 255.515 122.912 -93.5734 GPRESSURE: 4000 298.057 88.7698 232.413 51.721 -46.6922 86.1553 229.871 190.314 -66.8314 PRESSAVG: 4000 30.0031 35.0194 1.16055 35.0194 -6.77723 -18.4991 1.16054 -18.499 -11.6034 GPRESSAVG: 4000 30.1362 35.39 0.840996 34.8661 -6.74117 -18.1222 1.28556 -18.5656 -11.626 TIMING: 4000 CPU: 11.7655, 0.00261128/step Wall: 11.7655, 0.00261128/step, 7.25065 hours remaining, 197.433594 MB of memory in use. ENERGY: 4000 628.5995 1963.0412 1848.6590 102.4544 -213326.6614 18089.7184 0.0000 0.0000 34761.9859 -155932.2030 300.9372 -190694.1889 -155840.8397 298.3867 31.6757 61.5110 559978.4829 3.8741 3.9230 LDB: ============= START OF LOAD BALANCING ============== 15.7973 LDB: ============== END OF LOAD BALANCING =============== 15.7975 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.799 LDB: ============= START OF LOAD BALANCING ============== 16.0621 LDB: Largest compute 5797 load 0.023225 is 19.5% of average load 0.118871 LDB: Average compute 0.001358 is 1.1% of average load 0.118871 LDB: TIME 16.0656 LOAD: AVG 0.118871 MAX 0.183669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 197.699 MB LDB: TIME 16.0659 LOAD: AVG 0.118871 MAX 0.183669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 197.902 MB LDB: TIME 16.066 LOAD: AVG 0.118871 MAX 0.183669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 197.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16.0679 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.0721 PRESSURE: 5000 301.457 176.395 91.8967 176.396 -89.0522 -38.9635 91.8965 -38.9639 32.4516 GPRESSURE: 5000 298.263 153.6 154.431 148.816 -37.8233 16.7775 189.414 -84.8493 84.3464 PRESSAVG: 5000 1.76046 22.9442 39.3099 22.9443 23.5041 29.2255 39.3098 29.2256 -29.957 GPRESSAVG: 5000 1.61925 22.3355 39.5418 23.2293 23.7959 29.2917 38.9679 28.7006 -30.1188 TIMING: 5000 CPU: 14.3942, 0.00262864/step Wall: 14.3942, 0.00262864/step, 7.29813 hours remaining, 198.910156 MB of memory in use. ENERGY: 5000 656.8103 1949.1017 1860.2242 105.6468 -213187.1188 18253.9185 0.0000 0.0000 34487.8998 -155873.5174 298.5644 -190361.4172 -155784.3902 298.8534 81.6187 114.9287 562648.0896 -1.5641 -1.5679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.013 seconds, 199.129 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.004 seconds, 199.301 MB of memory in use PRESSURE: 6000 -90.1906 -23.7849 -161.092 -23.7852 44.2955 71.783 -161.092 71.7834 29.1676 GPRESSURE: 6000 -33.3204 -26.2265 -149.574 -10.9656 76.1799 110.175 -89.2836 78.4161 42.3481 PRESSAVG: 6000 -8.31106 15.3637 -18.3374 15.3637 14.7779 -12.5597 -18.3373 -12.5596 -1.00048 GPRESSAVG: 6000 -8.13857 15.6635 -18.7875 15.3614 14.7733 -12.5008 -17.993 -12.5427 -0.999345 TIMING: 6000 CPU: 17.0162, 0.00262202/step Wall: 17.0162, 0.00262202/step, 7.27902 hours remaining, 199.304688 MB of memory in use. ENERGY: 6000 618.4431 1906.7412 1839.3543 115.2959 -212682.1302 18170.2173 0.0000 0.0000 34432.1625 -155599.9158 298.0819 -190032.0784 -155497.9643 298.8445 -5.5758 28.4026 563730.4395 1.8221 1.8785 PRESSURE: 7000 -280.702 -42.712 -33.8612 -42.712 -255.092 -18.1619 -33.8616 -18.161 -246.91 GPRESSURE: 7000 -222.413 -0.493201 -1.37087 -12.9357 -292.523 -6.90755 -3.04938 -64.3265 -169.952 PRESSAVG: 7000 13.3175 0.765197 1.60628 0.765222 -9.92701 8.18317 1.60628 8.1832 9.65889 GPRESSAVG: 7000 13.0389 1.2214 2.09914 0.717169 -9.8891 7.95715 1.32316 8.11713 10.0021 TIMING: 7000 CPU: 19.6239, 0.00260776/step Wall: 19.6239, 0.00260776/step, 7.2387 hours remaining, 199.304688 MB of memory in use. ENERGY: 7000 647.7965 1877.1381 1841.0041 101.1082 -212703.8263 17890.3437 0.0000 0.0000 34609.6149 -155736.8209 299.6181 -190346.4358 -155638.9692 299.5669 -260.9015 -228.2960 563781.7505 4.3498 4.3840 PRESSURE: 8000 -62.4722 103.682 -11.8243 103.683 -231.999 -63.4364 -11.8238 -63.436 162.85 GPRESSURE: 8000 -9.39647 51.8158 19.694 76.276 -219.84 -3.01021 -30.5529 -61.9878 182.241 PRESSAVG: 8000 1.70226 -6.35559 4.89504 -6.35563 -5.62208 -7.71215 4.89508 -7.71215 1.31471 GPRESSAVG: 8000 1.68203 -6.8097 5.18768 -6.24449 -5.55378 -7.98843 4.39293 -7.11267 1.20192 TIMING: 8000 CPU: 22.2138, 0.00258989/step Wall: 22.2138, 0.00258989/step, 7.18838 hours remaining, 199.304688 MB of memory in use. ENERGY: 8000 642.7742 1939.3835 1816.5982 106.5799 -213157.4906 18243.1927 0.0000 0.0000 34713.9200 -155695.0422 300.5211 -190408.9621 -155601.0890 299.3414 -43.8739 -15.6649 562417.4208 -0.8684 -0.8899 LDB: ============= START OF LOAD BALANCING ============== 26.2469 LDB: ============== END OF LOAD BALANCING =============== 26.2471 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26.2486 LDB: ============= START OF LOAD BALANCING ============== 26.5094 LDB: Largest compute 5807 load 0.023446 is 19.7% of average load 0.119033 LDB: Average compute 0.001359 is 1.1% of average load 0.119033 LDB: TIME 26.5129 LOAD: AVG 0.119033 MAX 0.180092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 200.016 MB LDB: TIME 26.5133 LOAD: AVG 0.119033 MAX 0.180092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.223 MB LDB: TIME 26.5134 LOAD: AVG 0.119033 MAX 0.180092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26.5153 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26.5196 PRESSURE: 9000 89.9607 -12.4249 117.841 -12.4249 -95.7831 -51.6022 117.84 -51.6026 -369.54 GPRESSURE: 9000 84.1077 -13.3276 116.076 -52.2573 -54.7195 -98.9852 135.391 37.5055 -300.816 PRESSAVG: 9000 9.07691 30.6546 13.6497 30.6546 -19.8168 -4.70451 13.6498 -4.7045 -10.7927 GPRESSAVG: 9000 9.23322 30.6681 13.2758 30.5698 -19.8726 -4.59689 13.7324 -4.90899 -10.9526 TIMING: 9000 CPU: 24.8338, 0.00261994/step Wall: 24.8338, 0.00261994/step, 7.27107 hours remaining, 200.492188 MB of memory in use. ENERGY: 9000 691.8681 1872.6420 1814.2820 89.2577 -212913.0248 18214.9523 0.0000 0.0000 34535.1256 -155694.8971 298.9732 -190230.0227 -155601.8307 299.0413 -125.1209 -90.4760 563359.2469 -7.1775 -7.1973 PRESSURE: 10000 -174.421 19.992 17.9052 19.9926 179.3 30.4721 17.9047 30.4713 56.589 GPRESSURE: 10000 -77.3391 -21.4789 -72.6612 -8.07078 210.68 47.557 34.4721 17.9139 29.8042 PRESSAVG: 10000 -10.8261 11.2221 7.99367 11.2221 8.36347 34.9356 7.99367 34.9356 21.6164 GPRESSAVG: 10000 -10.7173 11.4623 7.6427 11.1622 8.16624 35.2002 8.09523 34.5958 21.5972 TIMING: 10000 CPU: 27.4438, 0.00261003/step Wall: 27.4438, 0.00261003/step, 7.24283 hours remaining, 200.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 662.3792 1852.7526 1828.4585 99.6663 -212835.3131 18200.4756 0.0000 0.0000 34583.4555 -155608.1254 299.3916 -190191.5809 -155514.8346 299.0277 20.4892 54.3815 561949.6556 6.3846 6.3487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.050 seconds, 200.492 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=10000) takes 0.004 seconds, 200.496 MB of memory in use PRESSURE: 11000 -60.2397 -124.81 -90.8296 -124.808 -72.1047 31.5675 -90.8297 31.5681 -175.371 GPRESSURE: 11000 0.354947 -113.887 -160.281 -254.157 -45.9989 50.7459 -26.3966 -19.1077 -165.049 PRESSAVG: 11000 -27.9517 -0.403492 -6.32086 -0.403474 19.6118 29.0249 -6.32082 29.0249 11.4177 GPRESSAVG: 11000 -28.0358 -0.277236 -6.29168 -0.719072 19.8701 28.7015 -6.23275 29.771 11.2038 TIMING: 11000 CPU: 30.1072, 0.00266337/step Wall: 30.1072, 0.00266337/step, 7.39011 hours remaining, 200.496094 MB of memory in use. ENERGY: 11000 585.1944 1932.7996 1843.3156 116.6886 -212823.7631 17925.8206 0.0000 0.0000 34894.9792 -155524.9652 302.0885 -190419.9443 -155430.7358 299.8051 -102.5719 -70.2308 562594.5136 1.0260 1.0127 PRESSURE: 12000 -163.213 1.98987 127.464 1.9895 -194.292 -292.198 127.463 -292.198 420.627 GPRESSURE: 12000 -99.4933 54.5868 190.861 -39.3826 -141.568 -267.089 110.184 -215.858 409.486 PRESSAVG: 12000 -12.7934 -22.9762 6.53188 -22.9762 9.30139 -34.2108 6.53189 -34.2108 -5.10867 GPRESSAVG: 12000 -12.795 -23.6356 6.88237 -22.7458 9.14798 -34.2869 6.66317 -34.2707 -5.06388 TIMING: 12000 CPU: 32.7221, 0.00261492/step Wall: 32.7221, 0.00261492/step, 7.25496 hours remaining, 200.496094 MB of memory in use. ENERGY: 12000 688.4232 1861.9292 1863.5023 99.4827 -213120.0972 18278.2435 0.0000 0.0000 34726.8838 -155601.6325 300.6333 -190328.5162 -155508.0394 299.4683 21.0407 56.1415 560922.2790 -2.8669 -2.9036 LDB: ============= START OF LOAD BALANCING ============== 36.7547 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 36.7549 LDB: =============== DONE WITH MIGRATION ================ 36.7564 LDB: ============= START OF LOAD BALANCING ============== 37.0177 LDB: Largest compute 5797 load 0.023468 is 19.7% of average load 0.119149 LDB: Average compute 0.001354 is 1.1% of average load 0.119149 LDB: TIME 37.0213 LOAD: AVG 0.119149 MAX 0.183365 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 200.816 MB LDB: TIME 37.0216 LOAD: AVG 0.119149 MAX 0.183365 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.02 MB LDB: TIME 37.0217 LOAD: AVG 0.119149 MAX 0.183365 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 37.0236 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37.0281 PRESSURE: 13000 13.7684 12.047 -4.07712 12.0455 -409.41 32.8744 -4.07661 32.8755 -76.2631 GPRESSURE: 13000 -2.85235 54.7592 -26.1523 4.06502 -335.582 70.217 17.241 27.1501 -42.9502 PRESSAVG: 13000 8.44591 3.5653 -5.9265 3.5653 11.3485 -1.24281 -5.92652 -1.24284 8.63565 GPRESSAVG: 13000 8.11853 4.20406 -6.63975 3.66381 11.2755 -1.52537 -5.22759 -1.16428 9.10467 TIMING: 13000 CPU: 35.3366, 0.0026145/step Wall: 35.3366, 0.0026145/step, 7.25305 hours remaining, 199.910156 MB of memory in use. ENERGY: 13000 650.4839 1932.2304 1828.2638 104.5909 -212764.9347 18002.9955 0.0000 0.0000 34589.8451 -155656.5251 299.4469 -190246.3702 -155552.8495 299.6090 -157.3015 -127.1280 561356.1592 9.4767 9.4996 PRESSURE: 14000 52.0309 -24.419 -29.7583 -24.4185 186.057 94.7641 -29.7577 94.7645 124.474 GPRESSURE: 14000 94.052 -20.6839 -84.8545 38.225 179.373 167.727 13.1236 108.77 192.334 PRESSAVG: 14000 -4.96325 13.358 20.1082 13.358 8.26136 11.6055 20.1082 11.6055 -4.39853 GPRESSAVG: 14000 -4.90647 13.3789 20.0853 13.2139 8.41585 11.609 19.5814 11.5075 -4.58935 TIMING: 14000 CPU: 37.9384, 0.00260182/step Wall: 37.9384, 0.00260182/step, 7.21715 hours remaining, 200.113281 MB of memory in use. ENERGY: 14000 634.5497 1928.4619 1831.3686 107.7873 -213017.9389 18500.6943 0.0000 0.0000 34503.5297 -155511.5473 298.6997 -190015.0770 -155416.8833 299.9874 120.8540 155.2531 562785.8100 -0.3668 -0.3600 PRESSURE: 15000 -119.909 186.891 59.0715 186.891 28.954 -24.276 59.0725 -24.2762 -25.83 GPRESSURE: 15000 -57.9443 167.249 41.754 161.92 85.4049 -16.2921 -21.1201 43.7381 -36.02 PRESSAVG: 15000 -21.0877 19.6813 -23.8553 19.6813 -0.444786 12.6786 -23.8553 12.6786 0.119944 GPRESSAVG: 15000 -21.3437 19.3219 -23.3003 19.8351 -0.147034 12.9373 -24.3683 12.4542 0.149091 TIMING: 15000 CPU: 40.5512, 0.00261281/step Wall: 40.5512, 0.00261281/step, 7.24693 hours remaining, 200.113281 MB of memory in use. ENERGY: 15000 619.1554 1926.2174 1850.4410 101.6343 -213038.1390 18113.9191 0.0000 0.0000 34611.3739 -155815.3980 299.6333 -190426.7719 -155719.4715 299.4789 -38.9284 -2.8531 560774.4451 -7.1375 -7.1139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES The last position output (seq=15000) takes 0.010 seconds, 200.113 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=15000) takes 0.005 seconds, 200.113 MB of memory in use PRESSURE: 16000 -159.064 72.1515 83.2818 72.1501 -35.7082 -24.7895 83.282 -24.787 -39.7404 GPRESSURE: 16000 -140.612 70.0718 173.2 54.6951 -34.7249 -23.7879 -10.1484 -11.5091 34.4362 PRESSAVG: 16000 8.80324 -7.54915 3.94226 -7.54914 8.01136 -0.548309 3.94229 -0.548305 -25.5383 GPRESSAVG: 16000 8.89242 -7.2556 4.14116 -7.79088 7.63183 -0.608294 4.33072 -0.346215 -25.5448 TIMING: 16000 CPU: 43.1709, 0.00261964/step Wall: 43.1709, 0.00261964/step, 7.26514 hours remaining, 200.113281 MB of memory in use. ENERGY: 16000 624.1907 1897.7732 1803.8818 86.9086 -212695.4984 18144.1181 0.0000 0.0000 34546.8280 -155591.7979 299.0745 -190138.6259 -155503.5204 299.0887 -78.1709 -46.9670 563537.6834 -2.9079 -3.0069 LDB: ============= START OF LOAD BALANCING ============== 47.208 LDB: ============== END OF LOAD BALANCING =============== 47.2081 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47.2096 LDB: ============= START OF LOAD BALANCING ============== 47.4741 LDB: Largest compute 5797 load 0.024309 is 20.4% of average load 0.119230 LDB: Average compute 0.001356 is 1.1% of average load 0.119230 LDB: TIME 47.4776 LOAD: AVG 0.11923 MAX 0.181303 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 201.543 MB LDB: TIME 47.4779 LOAD: AVG 0.11923 MAX 0.181303 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.746 MB LDB: TIME 47.478 LOAD: AVG 0.11923 MAX 0.181303 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 47.4799 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47.4842 PRESSURE: 17000 56.9172 -43.5377 27.568 -43.5384 -190.418 -64.547 27.5686 -64.5488 -89.302 GPRESSURE: 17000 65.0231 -20.659 -24.0001 -112.375 -133.08 -113.413 54.1788 -53.1364 -50.9773 PRESSAVG: 17000 -2.42465 -16.7178 7.00956 -16.7179 21.538 -25.0396 7.00959 -25.0396 -14.4235 GPRESSAVG: 17000 -2.5604 -16.7953 6.08203 -16.1455 21.5093 -24.4654 7.1258 -25.1311 -14.4498 TIMING: 17000 CPU: 45.8091, 0.00263826/step Wall: 45.8091, 0.00263826/step, 7.31603 hours remaining, 198.917969 MB of memory in use. ENERGY: 17000 643.0176 1857.4198 1833.0664 111.2032 -212655.8626 18001.6471 0.0000 0.0000 34641.9907 -155567.5178 299.8984 -190209.5084 -155475.0743 299.4326 -74.2675 -39.6782 561365.8754 1.5633 1.4997 PRESSURE: 18000 -136.507 -153.293 100.21 -153.292 -130.58 -22.2393 100.21 -22.239 -96.6357 GPRESSURE: 18000 -123.06 -79.5595 147.683 -104.925 -46.8804 7.57629 77.7017 -26.2251 -88.9358 PRESSAVG: 18000 22.4877 -24.3014 -26.5945 -24.3014 20.5898 7.73291 -26.5945 7.73293 -18.756 GPRESSAVG: 18000 22.6289 -24.4466 -26.3934 -24.4843 20.517 7.22807 -26.688 7.56486 -18.7926 TIMING: 18000 CPU: 48.4208, 0.00261168/step Wall: 48.4208, 0.00261168/step, 7.24162 hours remaining, 198.917969 MB of memory in use. ENERGY: 18000 612.7235 1833.1606 1842.7248 109.1201 -212529.7010 17918.1385 0.0000 0.0000 34566.9415 -155646.8920 299.2487 -190213.8335 -155549.3100 300.1448 -121.2407 -86.2920 562510.5590 8.1072 8.1178 PRESSURE: 19000 -149.269 52.5278 39.2164 52.5292 -32.8699 -13.3743 39.2163 -13.3739 1.78511 GPRESSURE: 19000 -105.079 114.092 74.7927 11.3235 -17.769 -109.229 -0.0894074 -4.78988 46.1907 PRESSAVG: 19000 -24.4373 -20.2725 -16.5196 -20.2725 6.5224 -18.3492 -16.5196 -18.3492 13.7708 GPRESSAVG: 19000 -24.7543 -19.9463 -16.3985 -20.5062 6.73965 -18.6778 -16.6998 -18.1323 13.9276 TIMING: 19000 CPU: 51.0261, 0.00260525/step Wall: 51.0261, 0.00260525/step, 7.22305 hours remaining, 198.917969 MB of memory in use. ENERGY: 19000 630.2389 1915.3077 1838.4487 104.3924 -212802.7479 17909.8089 0.0000 0.0000 34554.7011 -155849.8501 299.1427 -190404.5513 -155753.2445 299.7526 -60.1180 -25.5526 561707.4785 -1.3813 -1.3623 PRESSURE: 20000 77.7772 -147.628 70.6969 -147.629 -41.0288 -53.5167 70.6957 -53.5179 -22.8336 GPRESSURE: 20000 63.256 -129.088 22.7482 -135.574 47.3987 -108.424 114.451 -60.7921 -11.9883 PRESSAVG: 20000 21.1173 -11.1242 -3.56679 -11.1242 -31.0585 -3.21774 -3.56678 -3.21772 19.8007 GPRESSAVG: 20000 21.5075 -11.2542 -3.41701 -11.2537 -31.3041 -3.44063 -3.22644 -3.18562 19.8064 TIMING: 20000 CPU: 53.6285, 0.00260241/step Wall: 53.6285, 0.00260241/step, 7.21446 hours remaining, 198.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 641.7308 1836.1424 1847.8105 105.3413 -212805.6124 18049.5108 0.0000 0.0000 34510.0623 -155815.0143 298.7563 -190325.0766 -155717.5283 298.9402 4.6383 32.8888 561778.1783 3.2865 3.3366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=20000) takes 0.004 seconds, 198.918 MB of memory in use WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES The last position output (seq=20000) takes 0.010 seconds, 198.918 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 57.6763 LDB: ============== END OF LOAD BALANCING =============== 57.6764 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57.678 LDB: ============= START OF LOAD BALANCING ============== 57.939 LDB: Largest compute 5797 load 0.022609 is 19.0% of average load 0.119138 LDB: Average compute 0.001355 is 1.1% of average load 0.119138 LDB: TIME 57.9425 LOAD: AVG 0.119138 MAX 0.182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 200.266 MB LDB: TIME 57.9429 LOAD: AVG 0.119138 MAX 0.182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.266 MB LDB: TIME 57.9429 LOAD: AVG 0.119138 MAX 0.182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 57.9447 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57.949 PRESSURE: 21000 155.333 -174.012 120.952 -174.013 -5.22583 -129.364 120.952 -129.364 -57.0703 GPRESSURE: 21000 166.375 -83.9089 90.1227 -181.041 66.9881 -16.2457 107.305 -202.857 -40.5901 PRESSAVG: 21000 -20.0759 16.9414 31.1369 16.9414 -0.395153 5.43381 31.1369 5.43385 18.9091 GPRESSAVG: 21000 -20.3589 16.8079 31.0649 17.3515 0.164099 5.17051 31.2612 5.37967 18.7452 TIMING: 21000 CPU: 56.2784, 0.0026499/step Wall: 56.2784, 0.0026499/step, 7.34538 hours remaining, 200.011719 MB of memory in use. ENERGY: 21000 606.5796 1802.7468 1832.9530 101.4621 -212751.1723 18212.7026 0.0000 0.0000 34645.6962 -155549.0320 299.9305 -190194.7282 -155450.2407 299.3067 31.0124 64.2576 562859.3790 -0.5206 -0.4832 PRESSURE: 22000 -90.5831 25.8588 135.851 25.8599 -271.595 -111.314 135.85 -111.315 4.16635 GPRESSURE: 22000 -100.038 -56.8995 98.4359 -19.4368 -183.568 -165.943 113.004 -53.1299 22.5976 PRESSAVG: 22000 -16.8127 16.2839 19.1508 16.2839 40.0148 -2.36507 19.1508 -2.36514 -2.67022 GPRESSAVG: 22000 -16.5952 16.4264 19.3365 15.989 39.7756 -1.67034 18.7472 -2.39539 -2.41461 TIMING: 22000 CPU: 58.9006, 0.00262226/step Wall: 58.9006, 0.00262226/step, 7.26803 hours remaining, 200.214844 MB of memory in use. ENERGY: 22000 676.6571 1895.4315 1837.4579 115.8652 -212429.1308 17991.8825 0.0000 0.0000 34744.1138 -155167.7227 300.7825 -189911.8365 -155074.8480 300.2862 -119.3372 -87.0028 564826.9333 6.8440 6.9219 PRESSURE: 23000 -213.873 -60.0309 -4.67222 -60.0316 -164.711 39.1772 -4.6725 39.1768 -229.459 GPRESSURE: 23000 -177.283 -7.59116 -13.1917 -10.0172 -148.483 5.98599 -48.224 -25.4198 -189.721 PRESSAVG: 23000 -19.0866 13.7404 2.76348 13.7404 -7.60407 -20.832 2.7635 -20.8319 14.8894 GPRESSAVG: 23000 -18.8961 13.9813 2.43582 13.6565 -7.66964 -20.733 2.82806 -20.1321 14.6201 TIMING: 23000 CPU: 61.5228, 0.00262217/step Wall: 61.5228, 0.00262217/step, 7.26705 hours remaining, 200.214844 MB of memory in use. ENERGY: 23000 683.3626 1889.9269 1811.6523 103.6429 -212686.0088 17943.8954 0.0000 0.0000 34694.3141 -155559.2146 300.3513 -190253.5287 -155466.6090 300.0054 -202.6809 -171.8290 563617.5377 -3.9338 -3.9819 PRESSURE: 24000 0.219188 -43.3585 -50.2365 -43.3575 86.883 22.9825 -50.2366 22.9818 148.43 GPRESSURE: 24000 9.52229 -61.7735 -77.6538 -94.8643 148.954 99.4255 -4.67925 -82.7579 179.474 PRESSAVG: 24000 2.59834 -35.0673 13.1292 -35.0673 -19.3159 -11.5545 13.1292 -11.5545 7.39735 GPRESSAVG: 24000 2.59112 -35.3637 13.4635 -34.7618 -19.0431 -11.6774 12.7291 -11.862 7.58048 TIMING: 24000 CPU: 64.1165, 0.00259368/step Wall: 64.1165, 0.00259368/step, 7.18737 hours remaining, 200.214844 MB of memory in use. ENERGY: 24000 616.6234 1885.8876 1818.9079 108.8122 -212882.6517 18174.0033 0.0000 0.0000 34570.6985 -155707.7187 299.2812 -190278.4173 -155606.6061 298.9950 78.5106 112.6500 561506.8617 -3.1067 -2.9572 LDB: ============= START OF LOAD BALANCING ============== 68.1505 LDB: ============== END OF LOAD BALANCING =============== 68.1507 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68.1523 LDB: ============= START OF LOAD BALANCING ============== 68.4138 LDB: Largest compute 5797 load 0.023553 is 19.8% of average load 0.119184 LDB: Average compute 0.001351 is 1.1% of average load 0.119184 LDB: TIME 68.4173 LOAD: AVG 0.119184 MAX 0.18134 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 199.809 MB LDB: TIME 68.4176 LOAD: AVG 0.119184 MAX 0.18134 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.012 MB LDB: TIME 68.4177 LOAD: AVG 0.119184 MAX 0.18134 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.012 MB LDB: ============== END OF LOAD BALANCING =============== 68.4196 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68.4238 PRESSURE: 25000 -122.124 60.607 -104.519 60.6067 -123.844 -25.0961 -104.52 -25.0969 -216.921 GPRESSURE: 25000 -120.147 -9.49782 -171.488 119.433 -119.989 -2.00703 -68.9968 7.67547 -123.287 PRESSAVG: 25000 14.5693 5.69076 -9.54067 5.69075 9.94918 -7.02286 -9.54067 -7.02283 -33.5607 GPRESSAVG: 25000 14.728 5.71573 -9.46916 5.57496 9.96975 -7.17588 -9.54016 -7.06983 -33.7016 TIMING: 25000 CPU: 66.7392, 0.0026227/step Wall: 66.7392, 0.00262269/step, 7.26705 hours remaining, 200.070312 MB of memory in use. ENERGY: 25000 684.1306 1866.0930 1820.9334 93.1311 -213029.2453 18050.3477 0.0000 0.0000 34613.1490 -155901.4606 299.6487 -190514.6096 -155808.9462 298.6265 -154.2966 -121.1412 563647.1395 -3.0141 -3.0013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES The last position output (seq=25000) takes 0.066 seconds, 200.070 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=25000) takes 0.004 seconds, 200.070 MB of memory in use PRESSURE: 26000 -97.077 -19.3655 -53.956 -19.3648 -13.7741 142.661 -53.9562 142.66 -119.857 GPRESSURE: 26000 -133.117 -25.6377 -47.4419 -34.7208 58.0571 110.652 -54.9238 184.268 -59.4559 PRESSAVG: 26000 22.7153 -28.7419 20.6114 -28.7419 -15.6276 -18.6141 20.6114 -18.6142 -29.0606 GPRESSAVG: 26000 22.1182 -29.0111 20.5413 -28.612 -15.5042 -18.4757 20.5152 -18.8171 -28.8719 TIMING: 26000 CPU: 69.4154, 0.00267619/step Wall: 69.4154, 0.00267619/step, 7.41453 hours remaining, 200.070312 MB of memory in use. ENERGY: 26000 655.9100 1871.1503 1853.9969 101.3451 -213109.7492 18160.2536 0.0000 0.0000 34379.5722 -156087.5211 297.6266 -190467.0933 -155997.5212 298.5529 -76.9029 -44.8387 561551.1199 -7.3243 -7.4193 PRESSURE: 27000 -48.7429 139.013 -215.717 139.015 -52.2121 -72.3466 -215.716 -72.3484 81.4041 GPRESSURE: 27000 1.11706 106.721 -201.705 145.605 -25.9335 -143.816 -191.099 7.28084 110.163 PRESSAVG: 27000 -27.9593 -0.0961236 -32.5807 -0.096144 -1.952 3.03088 -32.5807 3.03083 36.4269 GPRESSAVG: 27000 -27.8393 0.20971 -32.0173 -0.460558 -1.99741 2.71004 -33.1127 3.30091 36.2402 TIMING: 27000 CPU: 72.0433, 0.0026279/step Wall: 72.0433, 0.0026279/step, 7.28001 hours remaining, 200.070312 MB of memory in use. ENERGY: 27000 637.2347 1830.0841 1844.7470 107.7643 -213474.3078 18347.8940 0.0000 0.0000 34441.9915 -156264.5921 298.1670 -190706.5836 -156170.6941 297.7974 -6.5170 28.4490 560861.2201 2.1719 2.1345 PRESSURE: 28000 176.366 204.998 111.211 204.997 138.444 -75.677 111.211 -75.6772 167.364 GPRESSURE: 28000 207.817 204.14 90.7639 201.745 163.651 -72.6011 36.438 -169.653 215.89 PRESSAVG: 28000 -39.2381 16.5117 16.1578 16.5116 49.2769 10.0708 16.1578 10.0708 -17.307 GPRESSAVG: 28000 -39.1786 16.4879 15.6293 16.8536 49.3838 10.2744 16.4318 9.43056 -17.4605 TIMING: 28000 CPU: 74.6624, 0.00261911/step Wall: 74.6624, 0.00261911/step, 7.25494 hours remaining, 200.070312 MB of memory in use. ENERGY: 28000 618.3989 1908.1597 1834.2406 101.2777 -213193.3735 18296.6520 0.0000 0.0000 34466.5651 -155968.0795 298.3797 -190434.6445 -155876.6934 298.4383 160.7249 195.7863 559820.6214 -2.4227 -2.4184 LDB: ============= START OF LOAD BALANCING ============== 78.6901 LDB: ============== END OF LOAD BALANCING =============== 78.6903 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78.6918 LDB: ============= START OF LOAD BALANCING ============== 78.9525 LDB: Largest compute 5797 load 0.024633 is 20.7% of average load 0.119172 LDB: Average compute 0.001356 is 1.1% of average load 0.119172 LDB: TIME 78.9561 LOAD: AVG 0.119172 MAX 0.176066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 200.59 MB LDB: TIME 78.9565 LOAD: AVG 0.119172 MAX 0.176066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.598 MB LDB: TIME 78.9566 LOAD: AVG 0.119172 MAX 0.176066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.598 MB LDB: ============== END OF LOAD BALANCING =============== 78.9585 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78.9627 PRESSURE: 29000 9.82237 212.173 39.4047 212.174 -71.1207 -97.7089 39.4049 -97.7077 135.391 GPRESSURE: 29000 81.4702 164.103 63.3196 253.183 22.7163 -110.314 13.1647 9.72233 69.393 PRESSAVG: 29000 -19.3223 -39.0894 -3.46441 -39.0895 9.66192 -20.5327 -3.46445 -20.5327 16.2627 GPRESSAVG: 29000 -19.3173 -38.9615 -3.50795 -39.0613 9.51621 -20.3998 -3.16121 -20.4125 16.1592 TIMING: 29000 CPU: 77.2703, 0.00260789/step Wall: 77.2703, 0.00260789/step, 7.22312 hours remaining, 200.019531 MB of memory in use. ENERGY: 29000 649.6547 1857.6913 1835.9051 106.6642 -212973.3509 18227.5673 0.0000 0.0000 34454.3227 -155841.5455 298.2737 -190295.8682 -155744.1063 298.9937 24.6977 57.8598 561774.3135 2.2008 2.1194 PRESSURE: 30000 -180.926 -28.65 47.8237 -28.6504 -6.66938 134.531 47.8251 134.53 -3.25434 GPRESSURE: 30000 -147.421 -59.719 44.1384 -9.91135 8.59203 127.833 84.8655 92.0485 52.6448 PRESSAVG: 30000 -15.454 23.7828 14.4445 23.7828 -31.4297 -4.47797 14.4445 -4.478 23.0884 GPRESSAVG: 30000 -15.4499 23.4178 15.1015 23.4743 -31.1668 -4.57747 14.2227 -4.56038 23.0469 TIMING: 30000 CPU: 79.8938, 0.00262353/step Wall: 79.8938, 0.00262353/step, 7.26572 hours remaining, 200.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 655.7642 1927.2798 1829.4723 115.4000 -212598.3104 18102.1474 0.0000 0.0000 34608.6745 -155359.5723 299.6100 -189968.2468 -155261.2361 299.5036 -63.6166 -28.7282 563437.2207 -7.9318 -7.8566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES The last position output (seq=30000) takes 0.010 seconds, 200.020 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31000 -207.407 -16.2058 88.3218 -16.2057 -230.468 257.84 88.3214 257.84 -271.75 GPRESSURE: 31000 -100.669 -58.8614 90.7911 -38.7651 -182.59 268.153 92.4589 205.144 -316.448 PRESSAVG: 31000 7.93939 -16.9338 32.6134 -16.9339 6.60708 -14.7011 32.6134 -14.7011 -0.853519 GPRESSAVG: 31000 7.84582 -16.8105 32.5923 -17.12 6.45379 -14.6288 32.8627 -14.4346 -0.769961 TIMING: 31000 CPU: 82.5347, 0.00264095/step Wall: 82.5347, 0.00264095/step, 7.31324 hours remaining, 200.019531 MB of memory in use. ENERGY: 31000 626.3590 1904.5100 1841.5943 116.9336 -212192.9149 17666.6075 0.0000 0.0000 34552.9390 -155483.9717 299.1274 -190036.9107 -155395.8949 299.8644 -236.5415 -199.9023 561758.4945 4.5643 4.5099 PRESSURE: 32000 -400.061 -4.34428 -93.8157 -4.34483 -159.465 -62.1354 -93.8155 -62.1358 -94.22 GPRESSURE: 32000 -306.809 59.3714 -123.597 -17.8658 -191.568 3.21147 -74.8695 -19.5527 -58.6024 PRESSAVG: 32000 -30.8492 -0.568917 9.60293 -0.568858 26.4668 -16.6045 9.60289 -16.6045 8.04884 GPRESSAVG: 32000 -30.8191 -0.470636 9.14323 0.153615 26.3252 -16.9812 9.58405 -16.2873 8.18467 TIMING: 32000 CPU: 85.1561, 0.00262132/step Wall: 85.1561, 0.00262132/step, 7.25815 hours remaining, 200.019531 MB of memory in use. ENERGY: 32000 653.5432 1881.0432 1828.1407 103.8061 -212731.8139 17972.1301 0.0000 0.0000 34599.5827 -155693.5679 299.5312 -190293.1506 -155588.2758 300.0485 -217.9154 -185.6599 562281.2809 1.2222 1.2302 LDB: ============= START OF LOAD BALANCING ============== 89.1886 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 89.1887 LDB: =============== DONE WITH MIGRATION ================ 89.1902 LDB: ============= START OF LOAD BALANCING ============== 89.4511 LDB: Largest compute 5797 load 0.024137 is 20.3% of average load 0.119182 LDB: Average compute 0.001356 is 1.1% of average load 0.119182 LDB: TIME 89.4547 LOAD: AVG 0.119182 MAX 0.176166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 199.375 MB LDB: TIME 89.455 LOAD: AVG 0.119182 MAX 0.176166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.375 MB LDB: TIME 89.4551 LOAD: AVG 0.119182 MAX 0.176166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.375 MB LDB: ============== END OF LOAD BALANCING =============== 89.457 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89.4613 PRESSURE: 33000 -70.994 24.5317 98.105 24.5325 -44.0844 -228.334 98.1053 -228.333 79.3434 GPRESSURE: 33000 0.643224 4.80243 77.009 62.8794 -40.2403 -216.993 90.5396 -214.012 98.3941 PRESSAVG: 33000 60.7063 -7.69376 14.9728 -7.69379 -25.6499 -25.3167 14.9728 -25.3167 -19.8899 GPRESSAVG: 33000 60.6536 -8.00607 15.1347 -7.93493 -25.3697 -25.2483 14.5892 -25.6702 -20.0044 TIMING: 33000 CPU: 87.7786, 0.00262254/step Wall: 87.7786, 0.00262254/step, 7.2608 hours remaining, 198.023438 MB of memory in use. ENERGY: 33000 677.9362 1935.6382 1836.1588 110.9378 -213518.7169 18253.7606 0.0000 0.0000 34513.8966 -156190.3887 298.7895 -190704.2853 -156090.5398 299.2886 -11.9116 19.5990 560342.8010 5.0555 5.0932 PRESSURE: 34000 -299.327 -145.146 44.334 -145.146 -52.1872 -97.717 44.3338 -97.7167 32.1392 GPRESSURE: 34000 -240.664 -45.8702 40.0313 -197.459 -9.58041 -94.7498 -32.8777 -104.466 31.076 PRESSAVG: 34000 34.5184 12.5551 -10.1441 12.5551 -3.69206 -13.7199 -10.1441 -13.72 -12.4503 GPRESSAVG: 34000 34.4188 12.6143 -10.3519 12.1391 -4.01577 -13.199 -9.37352 -13.9365 -12.2005 TIMING: 34000 CPU: 90.3799, 0.0026013/step Wall: 90.3799, 0.0026013/step, 7.20127 hours remaining, 198.023438 MB of memory in use. ENERGY: 34000 632.0717 1892.4145 1829.0162 100.3749 -212891.5408 18104.0730 0.0000 0.0000 34562.8924 -155770.6981 299.2136 -190333.5905 -155668.9223 298.7191 -106.4585 -73.0562 565009.4068 6.1254 6.0675 PRESSURE: 35000 27.1526 -29.8339 -24.5934 -29.8338 3.49575 -119.145 -24.5937 -119.145 184.729 GPRESSURE: 35000 97.9899 -90.1149 -59.6611 36.5422 32.3084 -145.507 10.384 -76.9694 179.138 PRESSAVG: 35000 10.3172 -7.17452 -5.97779 -7.17453 -6.75847 5.79723 -5.9778 5.79718 3.98272 GPRESSAVG: 35000 10.5156 -7.51813 -6.49116 -6.44601 -6.76284 5.36383 -5.68538 6.12569 3.76781 TIMING: 35000 CPU: 92.9827, 0.00260284/step Wall: 92.9827, 0.00260284/step, 7.20481 hours remaining, 198.023438 MB of memory in use. ENERGY: 35000 673.2379 1838.5574 1845.1048 104.2589 -213233.0030 18357.8332 0.0000 0.0000 34532.3752 -155881.6357 298.9494 -190414.0109 -155787.2360 298.8515 71.7925 103.1455 563233.2364 2.5138 2.5069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES The last position output (seq=35000) takes 0.010 seconds, 198.023 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 8.4135 -23.9983 99.1535 -23.9972 279.121 10.2858 99.1535 10.2843 -106.246 GPRESSURE: 36000 85.7111 -143.627 106.698 67.3226 288.127 -7.09448 38.3986 20.2956 -93.4385 PRESSAVG: 36000 -45.3217 -10.9609 -4.94473 -10.9609 56.4602 -3.76071 -4.94471 -3.76071 -17.7171 GPRESSAVG: 36000 -45.6549 -10.6295 -4.16533 -11.3222 56.4269 -3.56786 -5.42279 -3.75452 -17.7918 TIMING: 36000 CPU: 95.6053, 0.00262256/step Wall: 95.6053, 0.00262256/step, 7.25867 hours remaining, 198.023438 MB of memory in use. ENERGY: 36000 665.8791 1850.3502 1822.2316 126.6569 -213023.4284 18290.9958 0.0000 0.0000 34556.5163 -155710.7985 299.1584 -190267.3148 -155610.4129 299.1341 60.4294 93.4665 561938.9861 -2.1928 -2.3399 LDB: ============= START OF LOAD BALANCING ============== 99.6384 LDB: ============== END OF LOAD BALANCING =============== 99.6385 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99.6401 LDB: ============= START OF LOAD BALANCING ============== 99.8996 LDB: Largest compute 5797 load 0.024225 is 20.3% of average load 0.119234 LDB: Average compute 0.001356 is 1.1% of average load 0.119234 LDB: TIME 99.9033 LOAD: AVG 0.119234 MAX 0.179067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 199.566 MB LDB: TIME 99.9037 LOAD: AVG 0.119234 MAX 0.179067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.77 MB LDB: TIME 99.9038 LOAD: AVG 0.119234 MAX 0.179067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 99.9056 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99.9098 PRESSURE: 37000 -12.9426 100.388 63.6111 100.389 -34.7354 92.6829 63.6121 92.6824 -207.94 GPRESSURE: 37000 5.31236 125.413 35.5098 74.0307 9.92472 127.182 -10.8495 83.1558 -180.455 PRESSAVG: 37000 -4.98678 0.378035 1.57421 0.37806 7.64954 0.0725058 1.57422 0.0725091 -1.12159 GPRESSAVG: 37000 -4.94239 0.311959 1.72506 0.547356 7.597 0.200812 1.66645 0.217773 -1.11467 TIMING: 37000 CPU: 98.2149, 0.00260957/step Wall: 98.2149, 0.00260957/step, 7.22198 hours remaining, 200.335938 MB of memory in use. ENERGY: 37000 643.5787 1870.1206 1821.7019 91.7048 -212968.7067 18114.1595 0.0000 0.0000 34578.8073 -155848.6337 299.3514 -190427.4411 -155757.8593 299.3392 -85.2059 -55.0727 562439.2526 0.5137 0.5133 PRESSURE: 38000 -48.9851 -111.806 -70.3373 -111.807 9.95856 95.0571 -70.3373 95.057 -297.365 GPRESSURE: 38000 -39.8407 -28.4254 -165.491 -122.553 66.6718 107.85 -43.1647 35.1222 -266.231 PRESSAVG: 38000 5.71554 33.4616 -41.9184 33.4616 -18.9521 -2.43305 -41.9184 -2.43299 14.2457 GPRESSAVG: 38000 5.60535 33.5307 -42.3907 33.3709 -18.9801 -2.73325 -41.573 -2.09904 14.3766 TIMING: 38000 CPU: 100.823, 0.0026083/step Wall: 100.823, 0.0026083/step, 7.21775 hours remaining, 200.480469 MB of memory in use. ENERGY: 38000 650.3697 1873.3030 1816.0570 103.3241 -213081.0983 18212.7181 0.0000 0.0000 34619.9441 -155805.3824 299.7075 -190425.3264 -155707.9190 298.8590 -112.1304 -79.7999 563952.0363 0.3363 0.3340 PRESSURE: 39000 103.002 -150.996 39.7713 -150.996 259.823 -105.847 39.7699 -105.847 75.731 GPRESSURE: 39000 173.843 -49.2906 16.8173 -224.567 270.158 -88.206 42.1401 -151.703 93.7366 PRESSAVG: 39000 6.02514 -10.6929 -40.9191 -10.6929 35.9908 9.45634 -40.9191 9.4563 -37.6127 GPRESSAVG: 39000 6.25939 -10.6701 -40.9631 -10.9309 36.1308 9.84281 -41.1793 8.90435 -37.6155 TIMING: 39000 CPU: 103.449, 0.00262549/step Wall: 103.449, 0.00262549/step, 7.26459 hours remaining, 200.480469 MB of memory in use. ENERGY: 39000 624.9811 1865.6178 1837.7280 116.8386 -213631.5941 18500.2955 0.0000 0.0000 34646.7758 -156039.3574 299.9398 -190686.1332 -155944.5711 298.3704 146.1852 179.2458 561932.0151 1.4677 1.5916 PRESSURE: 40000 -102.959 141.197 -13.2216 141.198 -72.198 -88.6801 -13.2216 -88.6814 21.8724 GPRESSURE: 40000 -69.7196 116.681 46.1105 108.048 -21.6419 -28.5902 -32.1565 -85.4543 37.4022 PRESSAVG: 40000 14.1309 -0.770756 -9.69176 -0.770726 1.79555 17.6231 -9.69172 17.6231 19.4298 GPRESSAVG: 40000 13.8809 -0.896892 -9.56265 -0.871371 2.06277 17.2702 -9.82032 18.3095 19.3095 TIMING: 40000 CPU: 106.082, 0.00263359/step Wall: 106.082, 0.00263359/step, 7.28626 hours remaining, 200.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 633.3498 1865.2956 1849.1039 105.6480 -213196.4438 18184.7214 0.0000 0.0000 34601.4707 -155956.8543 299.5476 -190558.3250 -155858.5052 298.0972 -51.0947 -17.9864 561870.1725 11.7854 11.7511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40000) takes 0.107 seconds, 200.480 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 110.32 LDB: ============== END OF LOAD BALANCING =============== 110.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 110.322 LDB: ============= START OF LOAD BALANCING ============== 110.582 LDB: Largest compute 5797 load 0.024359 is 20.4% of average load 0.119179 LDB: Average compute 0.001358 is 1.1% of average load 0.119179 LDB: TIME 110.586 LOAD: AVG 0.119179 MAX 0.17919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 200.277 MB LDB: TIME 110.586 LOAD: AVG 0.119179 MAX 0.17919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.348 MB LDB: TIME 110.586 LOAD: AVG 0.119179 MAX 0.17919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.348 MB LDB: ============== END OF LOAD BALANCING =============== 110.588 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 110.592 PRESSURE: 41000 197.605 -156.192 -116.358 -156.192 205.517 69.8534 -116.358 69.8521 148.073 GPRESSURE: 41000 257.786 -86.0697 -69.1383 -110.841 228.906 197.68 -142.029 40.0806 144.525 PRESSAVG: 41000 -7.31222 -36.0576 -9.0767 -36.0576 -27.8143 49.1029 -9.07672 49.1029 35.4572 GPRESSAVG: 41000 -7.27063 -35.6262 -8.8421 -36.097 -28.0091 49.8916 -9.03446 48.7103 35.6288 TIMING: 41000 CPU: 108.904, 0.00282206/step Wall: 108.904, 0.00282206/step, 7.80692 hours remaining, 199.488281 MB of memory in use. ENERGY: 41000 651.8279 1898.5207 1836.4214 110.9283 -213313.0019 18468.9580 0.0000 0.0000 34403.0902 -155943.2554 297.8302 -190346.3456 -155844.5358 298.3655 183.7317 210.4055 560859.6353 0.1102 0.1164 PRESSURE: 42000 61.1825 7.97482 27.3411 7.97498 151.5 -98.8359 27.3407 -98.837 -190.705 GPRESSURE: 42000 106.066 42.1606 144.735 62.4686 195.538 -28.4976 -53.0636 -90.8601 -196.09 PRESSAVG: 42000 7.71165 21.5807 3.47027 21.5807 21.147 14.2422 3.47024 14.2422 -28.6071 GPRESSAVG: 42000 7.76003 21.2752 3.21302 21.5229 21.1414 14.2104 3.68163 14.3057 -28.7297 TIMING: 42000 CPU: 111.512, 0.00260815/step Wall: 111.512, 0.00260815/step, 7.21443 hours remaining, 199.691406 MB of memory in use. ENERGY: 42000 674.9363 1890.9852 1847.5297 118.2342 -213148.2043 18172.4020 0.0000 0.0000 34524.8282 -155919.2888 298.8841 -190444.1170 -155818.2995 298.7574 7.3260 35.1714 561710.2262 0.0839 0.0573 PRESSURE: 43000 -230.958 1.81602 75.1349 1.81489 128.398 -190.547 75.1348 -190.545 -169.793 GPRESSURE: 43000 -152.227 11.5088 52.2728 -2.9055 94.9221 -218.022 2.62176 -223.121 -113.097 PRESSAVG: 43000 1.4047 0.432403 22.4275 0.432409 -14.4448 -12.1766 22.4276 -12.1766 10.6576 GPRESSAVG: 43000 1.34709 1.09114 22.7422 0.278542 -14.4744 -12.2436 22.1337 -12.3112 10.5403 TIMING: 43000 CPU: 114.126, 0.0026134/step Wall: 114.126, 0.0026134/step, 7.22823 hours remaining, 199.691406 MB of memory in use. ENERGY: 43000 638.6705 1934.0710 1863.2223 107.0173 -212979.9147 17849.6586 0.0000 0.0000 34694.4735 -155892.8015 300.3527 -190587.2750 -155798.6445 299.8745 -90.7841 -56.8005 559632.9064 -0.7942 -0.8623 PRESSURE: 44000 286.841 5.76408 67.7395 5.76475 -165.424 -22.7166 67.7389 -22.7171 321.38 GPRESSURE: 44000 359.578 36.8453 28.8711 5.46492 -103.292 42.7275 14.652 -41.8256 286.951 PRESSAVG: 44000 8.25385 25.6083 -20.5725 25.6083 -36.4921 -8.77455 -20.5725 -8.77455 29.4116 GPRESSAVG: 44000 8.21843 25.3168 -20.731 25.9469 -36.3211 -8.92839 -20.7795 -8.71284 29.3712 TIMING: 44000 CPU: 116.734, 0.00260826/step Wall: 116.734, 0.00260826/step, 7.21329 hours remaining, 199.691406 MB of memory in use. ENERGY: 44000 604.3463 1909.9672 1844.2188 98.2604 -213253.1909 18396.9067 0.0000 0.0000 34411.8650 -155987.6265 297.9062 -190399.4915 -155890.5205 299.3961 147.5991 181.0791 561928.5996 0.3911 0.4229 LDB: ============= START OF LOAD BALANCING ============== 120.767 LDB: ============== END OF LOAD BALANCING =============== 120.767 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 120.769 LDB: ============= START OF LOAD BALANCING ============== 121.028 LDB: Largest compute 5797 load 0.024227 is 20.3% of average load 0.119178 LDB: Average compute 0.001355 is 1.1% of average load 0.119178 LDB: TIME 121.032 LOAD: AVG 0.119178 MAX 0.177706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 199.75 MB LDB: TIME 121.032 LOAD: AVG 0.119178 MAX 0.177706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.957 MB LDB: TIME 121.032 LOAD: AVG 0.119178 MAX 0.177706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 121.034 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 121.038 PRESSURE: 45000 39.1963 65.2758 -146.242 65.2759 -310.391 -16.6774 -146.243 -16.6772 9.57975 GPRESSURE: 45000 52.8657 23.2324 -183.218 52.5214 -305.617 -43.8708 -133.402 27.7505 92.2083 PRESSAVG: 45000 -5.37765 0.865887 -13.8291 0.86588 12.2828 -11.5515 -13.8291 -11.5515 2.89601 GPRESSAVG: 45000 -5.07382 1.25524 -13.776 0.630093 12.2 -11.2917 -13.4614 -11.395 2.77513 TIMING: 45000 CPU: 119.345, 0.00261103/step Wall: 119.345, 0.00261103/step, 7.22022 hours remaining, 199.324219 MB of memory in use. ENERGY: 45000 642.1857 1946.2144 1828.8953 111.1121 -213038.2562 18189.7505 0.0000 0.0000 34336.9421 -155983.1560 297.2575 -190320.0981 -155894.1726 298.5254 -87.2052 -53.5143 563253.8662 3.2671 3.3004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES The last position output (seq=45000) takes 0.010 seconds, 199.324 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000 9.09681 38.4814 -38.3853 38.4806 -311.893 34.6591 -38.3866 34.6593 -55.3219 GPRESSURE: 46000 24.2628 101.958 -30.7672 29.7832 -288.206 92.3808 -67.2448 14.0196 8.80392 PRESSAVG: 46000 -9.94732 -14.8281 3.45367 -14.8281 25.8788 31.7218 3.45368 31.7218 -25.0541 GPRESSAVG: 46000 -10.2376 -15.0896 3.69411 -14.7112 26.034 31.8871 3.02214 31.4109 -24.9466 TIMING: 46000 CPU: 121.971, 0.00262588/step Wall: 121.971, 0.00262588/step, 7.26055 hours remaining, 199.324219 MB of memory in use. ENERGY: 46000 656.2082 1834.4630 1836.8469 104.4159 -213098.0241 18222.0059 0.0000 0.0000 34293.0180 -156151.0662 296.8773 -190444.0842 -156053.2602 298.1135 -119.3727 -85.0465 562889.1478 -3.0409 -3.0501 PRESSURE: 47000 -63.5366 73.5148 86.7845 73.5149 166.134 7.21964 86.7848 7.2207 24.4999 GPRESSURE: 47000 -66.5467 11.3622 185.702 5.0516 215.792 27.8424 40.0806 52.7449 76.446 PRESSAVG: 47000 -26.3249 11.4495 -26.4897 11.4495 -3.01386 -12.5951 -26.4897 -12.5951 20.4191 GPRESSAVG: 47000 -26.0957 12.0347 -26.443 10.9707 -3.07178 -12.7589 -26.2779 -12.7928 20.3082 TIMING: 47000 CPU: 124.585, 0.00261368/step Wall: 124.585, 0.00261368/step, 7.22609 hours remaining, 199.324219 MB of memory in use. ENERGY: 47000 635.1888 1888.5129 1831.3229 102.0340 -213568.6884 18494.1271 0.0000 0.0000 34687.5298 -155929.9730 300.2926 -190617.5028 -155835.3636 298.0596 42.3659 75.2305 562479.1995 -2.9732 -2.9531 PRESSURE: 48000 -257.169 102.494 22.716 102.493 -185.907 -131.888 22.7149 -131.889 -104.112 GPRESSURE: 48000 -188.546 96.4799 -11.0944 10.7164 -160.471 -151.083 13.906 -140.002 -97.166 PRESSAVG: 48000 -24.5645 -0.959898 -21.0834 -0.959901 3.76642 -20.9258 -21.0834 -20.9258 11.3764 GPRESSAVG: 48000 -24.5152 -0.746238 -21.1551 -0.844056 3.56463 -21.086 -21.0526 -20.8154 11.5459 TIMING: 48000 CPU: 127.193, 0.00260814/step Wall: 127.193, 0.00260814/step, 7.21007 hours remaining, 199.324219 MB of memory in use. ENERGY: 48000 599.1267 1938.0082 1837.0416 107.4554 -212523.0280 17888.0643 0.0000 0.0000 34522.7398 -155630.5919 298.8660 -190153.3317 -155530.3502 299.1992 -182.3961 -148.7278 563109.9260 -3.1406 -3.1349 LDB: ============= START OF LOAD BALANCING ============== 131.24 LDB: ============== END OF LOAD BALANCING =============== 131.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 131.242 LDB: ============= START OF LOAD BALANCING ============== 131.505 LDB: Largest compute 5797 load 0.023637 is 19.8% of average load 0.119156 LDB: Average compute 0.001356 is 1.1% of average load 0.119156 LDB: TIME 131.508 LOAD: AVG 0.119156 MAX 0.177358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 201.246 MB LDB: TIME 131.509 LOAD: AVG 0.119156 MAX 0.177358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.316 MB LDB: TIME 131.509 LOAD: AVG 0.119156 MAX 0.177358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 131.511 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 131.515 PRESSURE: 49000 7.06324 23.6794 -22.9503 23.6807 -5.77615 -17.3411 -22.9511 -17.3415 -103.163 GPRESSURE: 49000 -13.0224 4.81933 23.3021 -44.7375 17.2402 -21.3986 -25.5118 69.7003 -10.0742 PRESSAVG: 49000 -13.4534 10.9036 -23.2619 10.9036 4.39016 17.467 -23.262 17.4671 22.2931 GPRESSAVG: 49000 -13.4511 10.2626 -23.7162 10.9084 4.26984 17.6787 -23.1549 17.6747 22.4605 TIMING: 49000 CPU: 129.838, 0.00264509/step Wall: 129.838, 0.00264509/step, 7.31147 hours remaining, 199.261719 MB of memory in use. ENERGY: 49000 638.8749 1854.8402 1831.7086 119.7195 -213187.8852 18314.8843 0.0000 0.0000 34533.4838 -155894.3739 298.9590 -190427.8577 -155803.2184 298.8947 -33.9587 -1.9521 564034.2799 4.4099 4.4264 PRESSURE: 50000 -203.277 143.056 178.844 143.055 -158.889 -124.268 178.844 -124.269 -225.657 GPRESSURE: 50000 -113.365 187.631 241.32 101.809 -153.119 -69.5632 30.8076 -104.786 -222.426 PRESSAVG: 50000 18.0028 17.9272 9.54155 17.9272 24.0336 -18.5362 9.54153 -18.5361 -24.0919 GPRESSAVG: 50000 18.3671 17.7307 9.77219 17.8788 24.0639 -18.2294 9.64009 -18.6307 -24.3668 TIMING: 50000 CPU: 132.454, 0.0026161/step Wall: 132.454, 0.0026161/step, 7.23061 hours remaining, 199.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 644.8868 1915.7639 1869.6209 107.3910 -213183.2914 18153.4153 0.0000 0.0000 34540.7005 -155951.5130 299.0215 -190492.2135 -155857.5004 298.5042 -195.9411 -162.9702 564972.8768 5.9815 6.0214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES The last position output (seq=50000) takes 0.010 seconds, 199.262 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51000 79.6394 165.621 -27.5483 165.621 -98.2617 -101.369 -27.5475 -101.369 -151.118 GPRESSURE: 51000 131.973 103.064 -73.5295 145.983 -33.8857 -187.943 -32.3692 -10.5705 -161.981 PRESSAVG: 51000 -16.6824 -1.4353 -4.60023 -1.43531 1.26889 -13.4411 -4.60023 -13.4411 16.6611 GPRESSAVG: 51000 -16.9303 -1.60688 -4.6392 -1.49331 1.36576 -13.7026 -4.53901 -13.3366 17.0135 TIMING: 51000 CPU: 135.084, 0.00262964/step Wall: 135.084, 0.00262964/step, 7.26731 hours remaining, 199.386719 MB of memory in use. ENERGY: 51000 655.9347 1871.3583 1840.5525 89.8159 -212670.8116 18116.1057 0.0000 0.0000 34616.4715 -155480.5730 299.6775 -190097.0445 -155378.9846 299.2828 -56.5800 -21.2979 561822.9835 0.4159 0.4830 PRESSURE: 52000 99.0538 -29.6966 138.071 -29.6964 50.5388 0.667984 138.07 0.668759 -130.166 GPRESSURE: 52000 119.655 -83.0142 103.512 -13.4105 58.8376 1.79975 65.5489 -72.8259 -75.3766 PRESSAVG: 52000 0.365384 -25.2853 7.6881 -25.2853 -14.1994 -7.83757 7.68811 -7.83755 19.2642 GPRESSAVG: 52000 0.499114 -25.3002 7.88345 -24.6538 -14.14 -7.84636 7.52302 -8.03556 19.1886 TIMING: 52000 CPU: 137.699, 0.0026152/step Wall: 137.699, 0.0026152/step, 7.22666 hours remaining, 199.386719 MB of memory in use. ENERGY: 52000 637.3677 1841.5054 1841.6392 108.0622 -212586.9283 18201.2964 0.0000 0.0000 34408.7037 -155548.3536 297.8788 -189957.0573 -155453.3564 300.0000 6.4755 34.3719 562017.3935 1.8101 1.8492 LDB: ============= START OF LOAD BALANCING ============== 141.734 LDB: ============== END OF LOAD BALANCING =============== 141.734 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 141.736 LDB: ============= START OF LOAD BALANCING ============== 142 LDB: Largest compute 5797 load 0.025310 is 21.2% of average load 0.119195 LDB: Average compute 0.001360 is 1.1% of average load 0.119195 LDB: TIME 142.003 LOAD: AVG 0.119195 MAX 0.174635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 199.527 MB LDB: TIME 142.004 LOAD: AVG 0.119195 MAX 0.174635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.613 MB LDB: TIME 142.004 LOAD: AVG 0.119195 MAX 0.174635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.613 MB LDB: ============== END OF LOAD BALANCING =============== 142.006 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 142.01 PRESSURE: 53000 -32.2061 248.135 -46.8203 248.133 -45.6087 -27.3495 -46.8192 -27.3499 67.5814 GPRESSURE: 53000 23.5621 193.548 -20.3704 297.905 24.0618 -24.3872 -62.7791 -0.00140108 56.0101 PRESSAVG: 53000 19.6465 3.89938 7.13822 3.89938 -35.5949 -16.2805 7.13819 -16.2805 20.2157 GPRESSAVG: 53000 19.5319 4.65298 6.6 3.01621 -35.5866 -16.7179 7.15441 -15.9439 19.9955 TIMING: 53000 CPU: 140.344, 0.00264519/step Wall: 140.344, 0.00264519/step, 7.30879 hours remaining, 199.628906 MB of memory in use. ENERGY: 53000 578.2226 1887.6628 1824.5482 94.0993 -212385.9758 17957.5500 0.0000 0.0000 34575.1172 -155468.7758 299.3194 -190043.8930 -155373.9528 300.6415 -3.4111 34.5446 564073.7402 1.4224 1.3136 PRESSURE: 54000 -145.225 63.9191 39.7959 63.9194 36.8963 -12.8618 39.7955 -12.8616 40.2194 GPRESSURE: 54000 -143.105 62.2299 84.1925 -3.89179 51.3737 -71.3731 99.5431 3.5088 115.638 PRESSAVG: 54000 -49.0478 -1.80589 -25.6096 -1.80587 34.6504 28.145 -25.6096 28.145 19.5567 GPRESSAVG: 54000 -48.8846 -2.41016 -25.5147 -1.5638 34.3751 28.2852 -25.7385 28.1858 19.9039 TIMING: 54000 CPU: 142.969, 0.00262445/step Wall: 142.969, 0.00262445/step, 7.25078 hours remaining, 199.832031 MB of memory in use. ENERGY: 54000 631.6146 1810.7325 1877.4407 112.4044 -212792.8084 18232.9747 0.0000 0.0000 34634.4085 -155493.2331 299.8327 -190127.6415 -155395.8376 299.1635 -22.7031 7.9691 562500.1816 1.7197 1.7981 PRESSURE: 55000 -209.814 -116.741 -1.58939 -116.74 -155.092 182.084 -1.58768 182.082 35.5767 GPRESSURE: 55000 -169.918 -160.689 40.1698 -76.8453 -137.692 125.679 29.11 137.585 78.1154 PRESSAVG: 55000 4.24747 -6.09538 0.545768 -6.0954 -13.6765 10.8459 0.54576 10.846 25.4021 GPRESSAVG: 55000 4.0842 -6.21105 0.477697 -5.90502 -13.6245 10.5595 0.231665 10.6807 25.5759 TIMING: 55000 CPU: 145.587, 0.00261846/step Wall: 145.587, 0.00261846/step, 7.23349 hours remaining, 199.832031 MB of memory in use. ENERGY: 55000 660.0182 1874.6481 1868.6750 108.5834 -212740.2148 17979.4338 0.0000 0.0000 34675.5362 -155573.3201 300.1888 -190248.8563 -155478.3071 300.1350 -109.7765 -76.4983 561935.3055 5.3244 5.3452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56000 37.5247 46.2996 144.086 46.2996 100.289 -81.6216 144.087 -81.6206 -20.3219 GPRESSURE: 56000 72.4432 63.5721 183.481 20.3183 113.277 -53.1495 39.7579 -43.9875 33.6137 PRESSAVG: 56000 29.0964 2.32662 -6.5437 2.32665 10.1835 5.99068 -6.54372 5.99072 -30.6333 GPRESSAVG: 56000 29.3154 2.36566 -6.49967 1.95246 10.2655 6.47315 -6.61226 5.66804 -30.8476 TIMING: 56000 CPU: 148.287, 0.0026997/step Wall: 148.287, 0.0026997/step, 7.45718 hours remaining, 199.832031 MB of memory in use. ENERGY: 56000 646.0662 1876.0404 1869.7820 114.9304 -212698.9766 18143.0265 0.0000 0.0000 34559.0917 -155490.0393 299.1807 -190049.1310 -155396.7461 299.9561 39.1640 73.1114 562675.4732 2.8822 2.9111 LDB: ============= START OF LOAD BALANCING ============== 152.32 LDB: ============== END OF LOAD BALANCING =============== 152.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 152.322 LDB: ============= START OF LOAD BALANCING ============== 152.583 LDB: Largest compute 5797 load 0.022840 is 19.2% of average load 0.119220 LDB: Average compute 0.001354 is 1.1% of average load 0.119220 LDB: TIME 152.586 LOAD: AVG 0.11922 MAX 0.176648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 200.465 MB LDB: TIME 152.587 LOAD: AVG 0.11922 MAX 0.176648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.469 MB LDB: TIME 152.587 LOAD: AVG 0.11922 MAX 0.176648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 152.589 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 152.593 PRESSURE: 57000 98.7022 102.009 21.6007 102.01 -92.1558 -40.0671 21.6002 -40.0651 -15.0459 GPRESSURE: 57000 125.422 69.6791 97.4386 127.092 -80.6816 0.248076 -34.9659 -51.2247 49.6802 PRESSAVG: 57000 -0.998916 19.0825 -0.249916 19.0825 15.437 -10.136 -0.249917 -10.136 -13.6192 GPRESSAVG: 57000 -1.034 19.3257 0.138609 19.7242 15.3069 -9.89464 -0.422655 -9.94882 -13.5728 TIMING: 57000 CPU: 150.912, 0.00262562/step Wall: 150.912, 0.00262562/step, 7.25183 hours remaining, 201.023438 MB of memory in use. ENERGY: 57000 661.8253 1927.8836 1837.0223 115.4132 -212892.2514 18262.9895 0.0000 0.0000 34606.6295 -155480.4879 299.5923 -190087.1174 -155381.9839 299.7793 -2.8332 31.4736 562753.5493 0.2730 0.2334 PRESSURE: 58000 -68.9228 47.8759 218.998 47.874 34.2695 -77.3177 218.998 -77.3174 -134.05 GPRESSURE: 58000 20.0333 96.5056 245.752 4.43687 -8.48157 -69.8487 236.191 -117.25 -92.0957 PRESSAVG: 58000 2.1153 13.6265 21.6755 13.6266 -0.778337 -6.63181 21.6755 -6.63181 -3.71835 GPRESSAVG: 58000 2.16598 13.7303 21.322 13.0511 -0.564758 -6.41433 22.4039 -7.05067 -3.81008 TIMING: 58000 CPU: 153.521, 0.00260869/step Wall: 153.521, 0.00260869/step, 7.20432 hours remaining, 201.023438 MB of memory in use. ENERGY: 58000 651.6090 1873.5321 1835.3781 116.6525 -212744.7026 18050.6588 0.0000 0.0000 34410.1776 -155806.6945 297.8916 -190216.8721 -155707.8191 299.4372 -56.2344 -26.8480 561099.1187 -0.7938 -0.7363 PRESSURE: 59000 -21.1203 70.8624 0.336572 70.8618 59.5769 52.7667 0.336787 52.7666 81.9917 GPRESSURE: 59000 -12.2438 166.053 14.5527 -22.1776 127.236 37.3985 8.44001 19.0517 109.752 PRESSAVG: 59000 -26.6111 25.0012 -2.43418 25.0012 12.7789 20.7647 -2.43421 20.7646 15.2678 GPRESSAVG: 59000 -26.5309 25.065 -2.4887 24.9488 13.0659 20.3417 -2.76728 21.1426 15.2294 TIMING: 59000 CPU: 156.131, 0.00260996/step Wall: 156.131, 0.00260996/step, 7.20711 hours remaining, 201.023438 MB of memory in use. ENERGY: 59000 639.0819 1912.7564 1817.5138 104.5787 -213390.1448 18201.1492 0.0000 0.0000 34403.6247 -156311.4402 297.8348 -190715.0649 -156217.9610 298.5685 40.1495 74.9145 561646.0581 0.4785 0.5881 PRESSURE: 60000 61.8194 36.6039 36.1412 36.6041 66.4235 106.449 36.1396 106.45 64.552 GPRESSURE: 60000 63.9713 3.39802 -12.0433 92.1308 93.5609 79.8465 109.659 63.7398 145.534 PRESSAVG: 60000 -28.4649 57.0872 8.86706 57.0872 49.2183 -7.96356 8.86703 -7.96359 -18.242 GPRESSAVG: 60000 -28.6559 56.3717 9.10184 57.3123 49.2298 -8.33793 8.92281 -8.01038 -18.1614 TIMING: 60000 CPU: 158.741, 0.00260996/step Wall: 158.741, 0.00260996/step, 7.20638 hours remaining, 201.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 645.6885 1882.7107 1857.1500 114.4551 -213125.0377 18228.2701 0.0000 0.0000 34428.4762 -155968.2871 298.0500 -190396.7632 -155871.3488 297.6196 64.2649 101.0222 561047.0725 0.8371 0.8042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 162.795 LDB: ============== END OF LOAD BALANCING =============== 162.795 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 162.797 LDB: ============= START OF LOAD BALANCING ============== 163.057 LDB: Largest compute 5797 load 0.022130 is 18.6% of average load 0.119197 LDB: Average compute 0.001354 is 1.1% of average load 0.119197 LDB: TIME 163.061 LOAD: AVG 0.119197 MAX 0.178092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 198.594 MB LDB: TIME 163.061 LOAD: AVG 0.119197 MAX 0.178092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 198.598 MB LDB: TIME 163.061 LOAD: AVG 0.119197 MAX 0.178092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 198.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 163.063 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 163.068 PRESSURE: 61000 50.3606 11.6336 2.59543 11.6337 -76.1773 -110.564 2.5958 -110.565 -6.66751 GPRESSURE: 61000 100.05 38.912 27.2231 -59.5312 -56.375 -104.251 -38.9052 -125.403 17.7947 PRESSAVG: 61000 20.357 14.4759 9.09069 14.4758 -0.358884 4.76159 9.09067 4.76159 -28.786 GPRESSAVG: 61000 20.384 14.875 9.22193 14.3832 -0.273916 5.26988 8.95378 4.76293 -28.6557 TIMING: 61000 CPU: 161.384, 0.00264347/step Wall: 161.384, 0.00264347/step, 7.29818 hours remaining, 201.292969 MB of memory in use. ENERGY: 61000 639.4248 1858.7688 1864.6906 115.5007 -213403.2988 18458.7710 0.0000 0.0000 34476.5991 -155989.5438 298.4666 -190466.1428 -155900.9363 298.6688 -10.8281 20.4898 563357.5413 -2.9293 -2.8485 PRESSURE: 62000 -406.795 -35.7475 -39.524 -35.7479 -123.823 50.2142 -39.524 50.2159 -421.766 GPRESSURE: 62000 -365.679 -122.65 -90.5571 33.4278 -86.2447 -36.3103 41.8605 102.243 -400.502 PRESSAVG: 62000 25.3808 -5.78506 29.9081 -5.78506 -2.01142 -9.47332 29.9081 -9.47329 -10.8665 GPRESSAVG: 62000 25.5468 -5.64342 29.5451 -5.59565 -2.11489 -9.86314 29.8703 -9.25438 -10.6322 TIMING: 62000 CPU: 164.01, 0.00262568/step Wall: 164.01, 0.00262568/step, 7.24834 hours remaining, 201.292969 MB of memory in use. ENERGY: 62000 629.8377 1849.5074 1809.1887 104.4133 -212502.6006 17767.9760 0.0000 0.0000 34602.9275 -155738.7501 299.5602 -190341.6776 -155646.4054 298.8661 -317.4611 -284.1417 562173.4756 4.1676 4.2666 PRESSURE: 63000 -327.618 -94.231 -98.0459 -94.2311 -370.056 -59.7684 -98.0465 -59.7678 -234.098 GPRESSURE: 63000 -286.34 -30.9732 -42.5071 -46.1668 -359.021 -65.5905 -88.7401 -67.312 -183.774 PRESSAVG: 63000 25.9143 -5.12459 22.8157 -5.12461 -4.15142 8.50743 22.8157 8.50741 -12.9433 GPRESSAVG: 63000 25.6936 -5.07941 22.9686 -5.00936 -3.98406 8.89535 22.8211 8.3552 -12.8701 TIMING: 63000 CPU: 166.618, 0.00260758/step Wall: 166.618, 0.00260758/step, 7.19765 hours remaining, 201.292969 MB of memory in use. ENERGY: 63000 641.2266 1906.5683 1838.9879 114.4563 -212368.3272 17767.7840 0.0000 0.0000 34332.4711 -155766.8331 297.2188 -190099.3042 -155672.0924 298.7670 -310.5904 -276.3785 563218.0167 2.9399 2.9465 PRESSURE: 64000 -128.822 -57.2721 -145.584 -57.2726 -117.537 -134.875 -145.585 -134.876 -385.26 GPRESSURE: 64000 -108.499 -53.696 -26.19 -100.367 -85.822 -42.2992 -239.195 -153.212 -347.369 PRESSAVG: 64000 34.7646 -8.3036 -13.6632 -8.30359 -14.7138 21.9769 -13.6633 21.9769 11.8666 GPRESSAVG: 64000 34.8827 -8.01201 -13.804 -8.52819 -14.7059 21.5059 -13.7049 22.0019 11.9045 TIMING: 64000 CPU: 169.249, 0.00263094/step Wall: 169.249, 0.00263094/step, 7.26139 hours remaining, 201.292969 MB of memory in use. ENERGY: 64000 640.4634 1923.6193 1849.7428 108.2636 -212582.5814 17842.5910 0.0000 0.0000 34401.3264 -155816.5749 297.8149 -190217.9013 -155725.1651 299.0120 -210.5399 -180.5636 562300.8341 10.6391 10.6938 LDB: ============= START OF LOAD BALANCING ============== 173.289 LDB: ============== END OF LOAD BALANCING =============== 173.289 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 173.291 LDB: ============= START OF LOAD BALANCING ============== 173.556 LDB: Largest compute 5797 load 0.025332 is 21.2% of average load 0.119249 LDB: Average compute 0.001359 is 1.1% of average load 0.119249 LDB: TIME 173.559 LOAD: AVG 0.119249 MAX 0.177749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 199.434 MB LDB: TIME 173.559 LOAD: AVG 0.119249 MAX 0.177749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.434 MB LDB: TIME 173.56 LOAD: AVG 0.119249 MAX 0.177749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.434 MB LDB: ============== END OF LOAD BALANCING =============== 173.562 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 173.566 PRESSURE: 65000 -125.279 -144.813 -93.7182 -144.812 -205.84 -206.206 -93.7182 -206.206 -98.5648 GPRESSURE: 65000 -134.209 -155.356 -83.323 -70.906 -138.885 -163.96 -147.266 -141.766 -55.474 PRESSAVG: 65000 -9.30234 10.7544 9.29572 10.7544 45.086 -11.3799 9.2957 -11.3799 -37.4487 GPRESSAVG: 65000 -9.28224 10.6967 9.18501 10.8465 45.2416 -11.4872 9.60295 -10.9239 -37.6443 TIMING: 65000 CPU: 171.91, 0.00266124/step Wall: 171.91, 0.00266124/step, 7.34428 hours remaining, 201.484375 MB of memory in use. ENERGY: 65000 617.3322 1840.4520 1863.4722 103.3853 -212884.4028 18086.4527 0.0000 0.0000 34359.7249 -156013.5834 297.4548 -190373.3083 -155921.5501 298.7874 -143.2281 -109.5227 563187.6505 -0.5550 -0.5616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66000 175.495 8.31568 69.4063 8.31625 -90.3135 36.2577 69.4067 36.2571 118.521 GPRESSURE: 66000 240.988 43.8986 106.51 -73.1606 -66.1203 13.1162 -53.4346 35.6248 129.625 PRESSAVG: 66000 11.2989 -19.927 2.41416 -19.927 -17.5758 -10.9551 2.41414 -10.9551 0.334737 GPRESSAVG: 66000 11.0399 -19.7513 2.77696 -19.9895 -17.7445 -10.8825 2.70582 -11.2791 0.661991 TIMING: 66000 CPU: 174.551, 0.00264162/step Wall: 174.551, 0.00264162/step, 7.2894 hours remaining, 201.687500 MB of memory in use. ENERGY: 66000 636.0604 1803.0347 1828.9626 99.9606 -213296.5651 18324.1329 0.0000 0.0000 34386.4499 -156217.9640 297.6861 -190604.4140 -156118.8073 298.4784 67.9008 101.4977 562076.6870 -1.9807 -2.0142 PRESSURE: 67000 329.754 -55.0199 27.5086 -55.0193 68.9246 3.97405 27.5099 3.97469 86.7523 GPRESSURE: 67000 343.576 -82.1559 -16.4676 -132.806 105.403 -93.4912 -34.4955 35.0699 133.226 PRESSAVG: 67000 -4.60658 10.3969 -2.45229 10.3969 17.7728 20.2742 -2.4523 20.2742 0.36326 GPRESSAVG: 67000 -4.44358 10.23 -2.62938 10.1444 17.8978 19.7603 -2.23684 20.3264 0.0901175 TIMING: 67000 CPU: 177.185, 0.00263337/step Wall: 177.185, 0.00263337/step, 7.26592 hours remaining, 201.687500 MB of memory in use. ENERGY: 67000 644.2994 1878.1451 1827.9344 99.8592 -213146.2369 18391.3834 0.0000 0.0000 34451.4937 -155853.1218 298.2492 -190304.6154 -155758.3179 298.2702 161.8104 194.0681 562188.8748 4.5098 4.5148 PRESSURE: 68000 -96.4983 63.7599 -27.6984 63.7597 -13.6266 -191.625 -27.6992 -191.624 -180.08 GPRESSURE: 68000 -26.7982 59.6527 10.6224 8.937 1.27447 -137.649 -28.7339 -226.316 -153.956 PRESSAVG: 68000 7.39465 -14.4822 -19.1515 -14.4822 -14.6387 -24.0978 -19.1515 -24.0977 -8.44617 GPRESSAVG: 68000 7.7747 -14.7709 -18.9823 -14.3298 -14.7113 -23.4165 -19.182 -24.2679 -8.74911 TIMING: 68000 CPU: 179.81, 0.00262475/step Wall: 179.81, 0.00262475/step, 7.24141 hours remaining, 201.687500 MB of memory in use. ENERGY: 68000 646.8192 1881.6262 1828.4033 118.5551 -213068.0653 17967.9350 0.0000 0.0000 34450.1845 -156174.5420 298.2379 -190624.7265 -156084.1694 298.4855 -96.7348 -59.8266 560810.0752 -5.2301 -5.2286 LDB: ============= START OF LOAD BALANCING ============== 183.848 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 183.848 LDB: =============== DONE WITH MIGRATION ================ 183.85 LDB: ============= START OF LOAD BALANCING ============== 184.11 LDB: Largest compute 5797 load 0.024020 is 20.1% of average load 0.119223 LDB: Average compute 0.001360 is 1.1% of average load 0.119223 LDB: TIME 184.114 LOAD: AVG 0.119223 MAX 0.174831 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 198.633 MB LDB: TIME 184.114 LOAD: AVG 0.119223 MAX 0.174831 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 198.633 MB LDB: TIME 184.114 LOAD: AVG 0.119223 MAX 0.174831 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 198.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 184.116 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 184.12 PRESSURE: 69000 106.322 -16.6605 -87.3933 -16.6609 32.9483 -11.5868 -87.3935 -11.5875 73.7485 GPRESSURE: 69000 162.161 -9.76365 -59.7778 22.027 24.0657 -46.6529 -70.7305 -17.1256 116.391 PRESSAVG: 69000 -5.61528 9.426 33.2081 9.42606 0.224235 -6.97873 33.2081 -6.97873 20.88 GPRESSAVG: 69000 -6.08409 9.71737 33.4912 9.1149 0.355349 -7.13702 33.0007 -6.7161 21.2807 TIMING: 69000 CPU: 182.45, 0.00264055/step Wall: 182.45, 0.00264055/step, 7.28424 hours remaining, 199.605469 MB of memory in use. ENERGY: 69000 626.0140 1857.0753 1855.5674 97.8481 -213464.5191 18351.4722 0.0000 0.0000 34299.0802 -156377.4619 296.9298 -190676.5421 -156287.9109 297.8036 71.0062 100.8727 560282.8728 5.1630 5.1840 PRESSURE: 70000 -187.71 13.5768 115.429 13.5771 -72.0702 49.0461 115.428 49.0441 -62.633 GPRESSURE: 70000 -121.83 -21.4607 119.062 64.8108 -63.8187 0.472355 78.637 44.2412 -31.975 PRESSAVG: 70000 -11.267 -9.23125 22.3302 -9.23125 -17.1815 6.58456 22.3302 6.58456 20.7227 GPRESSAVG: 70000 -11.3083 -9.46221 21.9191 -8.62055 -16.9556 6.0852 22.6534 7.04628 20.577 TIMING: 70000 CPU: 185.072, 0.00262214/step Wall: 185.072, 0.00262214/step, 7.23274 hours remaining, 199.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 638.0513 1853.8169 1851.0293 102.0332 -213290.3743 18151.5604 0.0000 0.0000 34554.1460 -156139.7373 299.1379 -190693.8832 -156053.4576 297.5193 -107.4711 -72.5413 562857.6090 -2.5753 -2.5623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71000 74.9403 96.9513 85.8637 96.9507 -69.2106 8.93343 85.8629 8.93356 -99.1876 GPRESSURE: 71000 111.762 38.6143 92.4596 118.744 -50.8527 -51.4168 29.3485 19.448 -68.5716 PRESSAVG: 71000 -16.9985 -41.0229 11.6941 -41.0229 -4.38107 -13.5649 11.6941 -13.5649 -0.409641 GPRESSAVG: 71000 -17.0499 -40.6228 11.5814 -41.8263 -4.68769 -13.1891 11.6163 -14.024 -0.550214 TIMING: 71000 CPU: 187.797, 0.00272459/step Wall: 187.797, 0.00272459/step, 7.51458 hours remaining, 200.023438 MB of memory in use. ENERGY: 71000 621.1594 1884.1267 1845.2793 109.8190 -213346.1883 18382.8222 0.0000 0.0000 34565.6618 -155937.3200 299.2376 -190502.9818 -155841.1002 298.3373 -31.1526 -2.5542 563278.8941 -7.2631 -7.4293 PRESSURE: 72000 156.204 95.8188 60.4927 95.8195 26.3989 -17.1753 60.493 -17.1763 -91.9052 GPRESSURE: 72000 177.739 148.525 -4.98458 44.2034 53.6446 8.71725 82.0292 69.0401 -40.2539 PRESSAVG: 72000 -4.34734 -1.11619 -3.58103 -1.1162 12.0044 -25.9915 -3.58105 -25.9915 5.53343 GPRESSAVG: 72000 -4.08228 -1.13642 -3.22813 -0.341018 11.8423 -26.4558 -3.74003 -25.5745 5.63049 TIMING: 72000 CPU: 190.439, 0.00264225/step Wall: 190.439, 0.00264225/step, 7.28673 hours remaining, 200.230469 MB of memory in use. ENERGY: 72000 664.1636 1877.4615 1835.1601 100.7028 -213304.8112 18413.3911 0.0000 0.0000 34476.6776 -155937.2546 298.4672 -190413.9322 -155837.1907 298.1937 30.2326 63.7099 562438.0914 4.3968 4.4635 LDB: ============= START OF LOAD BALANCING ============== 194.484 LDB: ============== END OF LOAD BALANCING =============== 194.484 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 194.485 LDB: ============= START OF LOAD BALANCING ============== 194.748 LDB: Largest compute 5797 load 0.025606 is 21.5% of average load 0.119224 LDB: Average compute 0.001355 is 1.1% of average load 0.119224 LDB: TIME 194.752 LOAD: AVG 0.119224 MAX 0.179744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 201 MB LDB: TIME 194.752 LOAD: AVG 0.119224 MAX 0.179744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.203 MB LDB: TIME 194.752 LOAD: AVG 0.119224 MAX 0.179744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.203 MB LDB: ============== END OF LOAD BALANCING =============== 194.754 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 194.759 PRESSURE: 73000 -165.461 252.25 -143.128 252.25 1.23304 -104.307 -143.127 -104.308 -264.469 GPRESSURE: 73000 -136.176 311.574 -139.989 188.255 4.10303 -94.842 -199.355 -114.033 -197.508 PRESSAVG: 73000 27.8484 21.2355 -30.3268 21.2355 -14.4684 -14.9186 -30.3268 -14.9186 -3.35699 GPRESSAVG: 73000 27.6525 21.5525 -30.8782 20.6074 -14.3729 -14.6355 -30.07 -14.9979 -3.56784 TIMING: 73000 CPU: 193.091, 0.0026514/step Wall: 193.091, 0.0026514/step, 7.31124 hours remaining, 201.796875 MB of memory in use. ENERGY: 73000 682.1456 1842.3413 1844.8965 107.1499 -212636.6548 18122.5712 0.0000 0.0000 34460.5535 -155576.9970 298.3277 -190037.5504 -155478.2418 299.5101 -142.8993 -109.8602 563768.9871 3.3410 3.2373 PRESSURE: 74000 46.8188 65.6831 -30.638 65.6818 277.799 47.8203 -30.6383 47.8202 -42.6623 GPRESSURE: 74000 69.3531 131.265 -95.2548 85.2108 315.409 2.62969 -46.8758 29.8087 -2.80542 PRESSAVG: 74000 10.9213 -2.32434 14.9278 -2.32441 22.1709 -26.9403 14.9278 -26.9403 -36.1478 GPRESSAVG: 74000 10.7742 -2.90916 15.4147 -2.48569 21.938 -27.0121 15.1541 -27.3088 -35.7117 TIMING: 74000 CPU: 195.712, 0.0026212/step Wall: 195.712, 0.0026212/step, 7.22723 hours remaining, 202.007812 MB of memory in use. ENERGY: 74000 583.9792 1912.1004 1835.2685 107.6695 -212973.0446 18242.4094 0.0000 0.0000 34612.9239 -155678.6936 299.6467 -190291.6175 -155578.1116 299.9196 93.9852 127.3189 562981.6436 -1.0186 -0.9998 PRESSURE: 75000 129.225 69.5696 41.9099 69.5693 185.847 124.107 41.9106 124.108 87.4048 GPRESSURE: 75000 187.365 118.877 122.477 41.5763 203.035 145.537 -52.2197 69.9495 108.974 PRESSAVG: 75000 17.7836 7.22646 -24.2631 7.22644 -3.19826 -21.2734 -24.2631 -21.2733 5.26332 GPRESSAVG: 75000 17.9823 7.46201 -24.3877 7.28397 -3.33118 -21.4908 -24.3448 -20.61 5.15106 TIMING: 75000 CPU: 198.317, 0.00260497/step Wall: 198.317, 0.00260497/step, 7.18176 hours remaining, 202.007812 MB of memory in use. ENERGY: 75000 629.5283 1891.0083 1797.8435 112.0864 -213229.1638 18337.2306 0.0000 0.0000 34547.6995 -155913.7672 299.0821 -190461.4667 -155820.2021 299.0342 134.1589 166.4580 561166.5175 6.6162 6.6007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76000 -174.365 119.85 -245.352 119.851 -159.624 -50.6386 -245.352 -50.6376 -15.0733 GPRESSURE: 76000 -152.667 233.809 -317.839 32.6848 -105.445 48.8844 -153.393 -78.8819 14.272 PRESSAVG: 76000 -24.2092 10.6406 9.49468 10.6406 41.0549 -4.39209 9.49469 -4.39213 -14.3254 GPRESSAVG: 76000 -24.295 10.7549 9.37459 10.4267 41.0165 -3.8697 9.50994 -4.76124 -14.3597 TIMING: 76000 CPU: 200.969, 0.00265253/step Wall: 200.969, 0.00265253/step, 7.31214 hours remaining, 202.035156 MB of memory in use. ENERGY: 76000 641.0411 1922.9734 1831.4955 108.6671 -213079.9479 18050.2035 0.0000 0.0000 34796.9767 -155728.5907 301.2401 -190525.5673 -155630.7159 299.4941 -116.3542 -81.2799 562199.0315 0.8401 0.7872 LDB: ============= START OF LOAD BALANCING ============== 205 LDB: ============== END OF LOAD BALANCING =============== 205 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 205.001 LDB: ============= START OF LOAD BALANCING ============== 205.262 LDB: Largest compute 5797 load 0.023052 is 19.3% of average load 0.119190 LDB: Average compute 0.001348 is 1.1% of average load 0.119190 LDB: TIME 205.265 LOAD: AVG 0.11919 MAX 0.18159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.465 MB LDB: TIME 205.266 LOAD: AVG 0.11919 MAX 0.18159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.668 MB LDB: TIME 205.266 LOAD: AVG 0.11919 MAX 0.18159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.668 MB LDB: ============== END OF LOAD BALANCING =============== 205.268 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 205.272 PRESSURE: 77000 73.7765 -268.414 69.3576 -268.413 -51.6573 -150.441 69.3581 -150.44 114.297 GPRESSURE: 77000 103.004 -233.439 131.678 -308.627 -60.247 -168.401 -52.8445 -147.758 197.62 PRESSAVG: 77000 -9.64658 6.7729 -28.0876 6.77285 -4.58119 7.6534 -28.0876 7.65343 31.6371 GPRESSAVG: 77000 -9.79748 6.76592 -28.1751 7.14769 -4.36832 7.33383 -27.839 7.51839 31.6531 TIMING: 77000 CPU: 203.591, 0.00262138/step Wall: 203.591, 0.00262138/step, 7.22555 hours remaining, 202.671875 MB of memory in use. ENERGY: 77000 614.6115 1851.3825 1835.2397 103.6691 -212774.5049 17945.6510 0.0000 0.0000 34635.5034 -155788.4478 299.8422 -190423.9512 -155693.3336 299.5534 45.4720 80.1257 560445.9672 5.8031 5.8291 PRESSURE: 78000 188.149 34.8525 -69.7524 34.8522 161.539 8.21405 -69.7521 8.21476 -29.605 GPRESSURE: 78000 190.013 -11.538 -86.8341 24.5216 183.529 27.8975 -131.279 24.4939 36.0536 PRESSAVG: 78000 -17.8064 -1.59815 4.92678 -1.59816 28.1484 -30.5596 4.92678 -30.5596 17.348 GPRESSAVG: 78000 -17.841 -1.83874 5.44476 -1.24365 28.0451 -30.4695 4.11319 -30.4352 17.3393 TIMING: 78000 CPU: 206.175, 0.00258489/step Wall: 206.175, 0.00258489/step, 7.12424 hours remaining, 202.671875 MB of memory in use. ENERGY: 78000 627.7788 1932.7783 1818.6961 109.2416 -213162.2485 18447.0751 0.0000 0.0000 34193.3565 -156033.3220 296.0145 -190226.6785 -155939.2199 298.9658 106.6942 136.5316 561349.4671 9.2300 9.1811 PRESSURE: 79000 24.2509 117.382 20.3136 117.382 34.2144 66.967 20.3127 66.9673 -275.968 GPRESSURE: 79000 39.9311 109.317 -70.3567 136.541 70.2071 78.6157 96.2215 49.3886 -230.246 PRESSAVG: 79000 -4.12227 11.5206 20.9467 11.5206 -29.1541 -2.91181 20.9467 -2.91176 35.3624 GPRESSAVG: 79000 -4.38537 11.5809 20.4874 11.3658 -28.9678 -2.95604 21.5727 -3.49955 35.4227 TIMING: 79000 CPU: 208.769, 0.00259374/step Wall: 208.769, 0.00259374/step, 7.14792 hours remaining, 202.671875 MB of memory in use. ENERGY: 79000 652.1130 1883.1741 1828.1482 110.0630 -213067.8495 18109.6474 0.0000 0.0000 34601.2551 -155883.4488 299.5457 -190484.7038 -155784.6232 298.1917 -72.5007 -40.0359 561286.5251 0.6953 0.6898 PRESSURE: 80000 -52.9225 45.2234 72.5462 45.2241 -38.6672 124.296 72.548 124.297 99.5415 GPRESSURE: 80000 26.826 24.4003 62.6328 -97.4762 -7.30263 149.88 48.8081 74.8122 77.577 PRESSAVG: 80000 -6.85247 17.5042 -18.9104 17.5043 -16.546 29.6807 -18.9104 29.6807 36.9696 GPRESSAVG: 80000 -6.74926 17.4589 -18.9826 17.4928 -16.4803 29.8022 -19.0033 29.73 37.0346 TIMING: 80000 CPU: 211.377, 0.00260811/step Wall: 211.377, 0.00260811/step, 7.1868 hours remaining, 202.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 652.2568 1861.9983 1822.7011 103.0216 -213157.3336 18167.6520 0.0000 0.0000 34738.2085 -155811.4954 300.7313 -190549.7039 -155718.3785 299.2886 2.6506 32.3668 561532.9910 4.5237 4.6017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 215.488 LDB: ============== END OF LOAD BALANCING =============== 215.488 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 215.49 LDB: ============= START OF LOAD BALANCING ============== 215.752 LDB: Largest compute 5797 load 0.024947 is 20.9% of average load 0.119197 LDB: Average compute 0.001357 is 1.1% of average load 0.119197 LDB: TIME 215.756 LOAD: AVG 0.119197 MAX 0.180931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 202.48 MB LDB: TIME 215.757 LOAD: AVG 0.119197 MAX 0.180931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.484 MB LDB: TIME 215.757 LOAD: AVG 0.119197 MAX 0.180931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 215.759 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 215.763 PRESSURE: 81000 133.04 57.3891 6.72461 57.3894 -116.284 83.4848 6.72433 83.4852 2.09384 GPRESSURE: 81000 177.956 -13.8784 -22.8406 51.102 -100.639 52.7757 -22.1867 19.1115 47.136 PRESSAVG: 81000 -11.2104 14.0451 -1.13586 14.0451 14.3652 17.023 -1.13585 17.023 0.771453 GPRESSAVG: 81000 -11.2956 13.7226 -1.25913 13.7067 14.2972 17.3425 -1.03084 17.0243 1.0133 TIMING: 81000 CPU: 214.088, 0.00271096/step Wall: 214.088, 0.00271096/step, 7.46946 hours remaining, 204.082031 MB of memory in use. ENERGY: 81000 642.7420 1887.7891 1857.1480 102.2335 -212836.2684 18065.2889 0.0000 0.0000 34647.5509 -155633.5160 299.9465 -190281.0670 -155539.4303 299.5482 6.2834 41.4843 562248.5954 1.3088 1.3383 PRESSURE: 82000 1.42996 -52.9728 -75.3035 -52.9724 154.598 97.2201 -75.3048 97.2216 -128.457 GPRESSURE: 82000 42.146 -17.9561 -79.527 -44.2141 163.013 24.2156 -96.4358 32.4946 -83.4917 PRESSAVG: 82000 9.84672 -1.80249 -32.5343 -1.80254 0.257042 23.9289 -32.5343 23.9289 -24.4882 GPRESSAVG: 82000 10.005 -1.70258 -32.2704 -1.814 0.309475 23.764 -32.5667 24.221 -24.6482 TIMING: 82000 CPU: 216.694, 0.0026056/step Wall: 216.694, 0.0026056/step, 7.17844 hours remaining, 204.285156 MB of memory in use. ENERGY: 82000 669.6537 1883.9153 1837.8558 113.6570 -212567.8079 18024.6502 0.0000 0.0000 34707.5397 -155330.5362 300.4658 -190038.0759 -155238.2521 300.0766 9.1901 40.5556 561779.1352 -4.7948 -4.7779 PRESSURE: 83000 59.2963 -156.952 66.5798 -156.951 270.88 -8.8439 66.5803 -8.84279 53.3816 GPRESSURE: 83000 116.097 -108.088 20.4219 -168.712 271.622 -79.0841 63.3926 55.0002 106.61 PRESSAVG: 83000 32.4078 -7.08501 5.84187 -7.085 -43.0568 24.1971 5.84192 24.1971 22.5482 GPRESSAVG: 83000 32.6264 -7.01481 5.84593 -6.65773 -42.9206 24.5183 5.62094 23.9994 22.4398 TIMING: 83000 CPU: 219.295, 0.00260096/step Wall: 219.295, 0.00260096/step, 7.16491 hours remaining, 204.285156 MB of memory in use. ENERGY: 83000 597.9142 1938.4722 1826.5553 94.9272 -212768.0536 18395.7067 0.0000 0.0000 34611.2795 -155303.1985 299.6325 -189914.4780 -155215.8342 301.0083 127.8527 164.7764 562226.4929 3.9664 4.0485 PRESSURE: 84000 -75.792 -217.718 53.9572 -217.718 -204.881 -38.5645 53.9591 -38.5635 -75.2628 GPRESSURE: 84000 -4.83252 -298.068 -17.2601 -252.536 -181.545 -84.3249 92.7525 -2.64446 -71.3284 PRESSAVG: 84000 -4.78541 -38.298 -12.0442 -38.298 -16.8866 24.8365 -12.0443 24.8365 15.8674 GPRESSAVG: 84000 -4.9396 -38.456 -12.532 -38.3693 -16.8087 24.4128 -11.9087 25.6206 16.1001 TIMING: 84000 CPU: 221.897, 0.00260165/step Wall: 221.897, 0.00260165/step, 7.1661 hours remaining, 204.285156 MB of memory in use. ENERGY: 84000 665.5124 1963.4852 1836.1984 101.3658 -212288.4685 17932.3216 0.0000 0.0000 34481.0703 -155308.5149 298.5053 -189789.5852 -155212.0433 300.0498 -118.6454 -85.9021 563099.7856 -1.9349 -1.8827 LDB: ============= START OF LOAD BALANCING ============== 225.938 LDB: ============== END OF LOAD BALANCING =============== 225.938 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 225.939 LDB: ============= START OF LOAD BALANCING ============== 226.202 LDB: Largest compute 5797 load 0.024103 is 20.2% of average load 0.119205 LDB: Average compute 0.001354 is 1.1% of average load 0.119205 LDB: TIME 226.206 LOAD: AVG 0.119205 MAX 0.180652 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.883 MB LDB: TIME 226.206 LOAD: AVG 0.119205 MAX 0.180652 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.961 MB LDB: TIME 226.206 LOAD: AVG 0.119205 MAX 0.180652 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.961 MB LDB: ============== END OF LOAD BALANCING =============== 226.208 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 226.212 PRESSURE: 85000 20.803 21.8683 -144.128 21.8666 -214.139 33.6497 -144.128 33.6493 -127.106 GPRESSURE: 85000 46.3323 24.9726 -132.584 117.764 -164.719 58.5952 -114.623 19.5096 -96.56 PRESSAVG: 85000 6.24106 -4.44053 -2.86239 -4.44056 -27.9387 4.78012 -2.86238 4.78011 10.3566 GPRESSAVG: 85000 6.06918 -4.4518 -2.39522 -4.49034 -27.549 5.25284 -2.87915 3.99924 10.0361 TIMING: 85000 CPU: 224.545, 0.00264808/step Wall: 224.545, 0.00264808/step, 7.29324 hours remaining, 204.152344 MB of memory in use. ENERGY: 85000 662.4405 1833.9271 1813.8331 112.9910 -212651.3083 18010.0564 0.0000 0.0000 35003.2040 -155214.8563 303.0254 -190218.0603 -155121.8552 300.3915 -106.8142 -71.6488 563442.3139 -3.7803 -3.8146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86000 -167.593 -52.4759 84.6682 -52.4749 -43.5164 -7.91947 84.6679 -7.9221 -246.24 GPRESSURE: 86000 -106.224 -65.7159 32.173 -53.733 -40.6174 -59.5024 118.514 8.94415 -207.846 PRESSAVG: 86000 28.2761 41.6389 -6.30397 41.6389 14.866 -6.8414 -6.30394 -6.84137 -46.463 GPRESSAVG: 86000 28.4869 41.7402 -6.91722 41.804 14.5211 -7.49379 -6.18527 -6.25304 -46.199 TIMING: 86000 CPU: 227.239, 0.00269417/step Wall: 227.239, 0.00269417/step, 7.41944 hours remaining, 204.218750 MB of memory in use. ENERGY: 86000 629.2997 1889.2148 1841.5496 104.4673 -212688.8617 17926.7468 0.0000 0.0000 34511.1824 -155786.4012 298.7660 -190297.5836 -155700.4139 300.0404 -152.4500 -118.2293 562606.9193 -1.1070 -1.0637 PRESSURE: 87000 245.931 34.4296 -252.143 34.4291 154.67 56.6935 -252.143 56.6941 56.3419 GPRESSURE: 87000 267.416 64.9346 -258.987 12.9139 188.968 126.103 -172.189 60.216 101.511 PRESSAVG: 87000 28.3904 18.5912 2.30542 18.5912 8.38075 14.7129 2.30543 14.7129 -16.4096 GPRESSAVG: 87000 28.1433 18.741 2.74379 18.537 8.59603 14.8252 2.41497 14.4482 -16.5089 TIMING: 87000 CPU: 229.851, 0.00261215/step Wall: 229.851, 0.00261215/step, 7.19285 hours remaining, 204.218750 MB of memory in use. ENERGY: 87000 647.7820 1816.0136 1841.3709 99.9958 -213050.7809 18306.6468 0.0000 0.0000 34404.4905 -155934.4814 297.8423 -190338.9719 -155836.3968 298.9869 152.3141 185.9651 561806.0263 6.7872 6.7435 PRESSURE: 88000 -63.7813 7.41305 131.436 7.41214 -369.392 -69.9305 131.436 -69.9278 -355.577 GPRESSURE: 88000 -128.21 19.0836 163.065 95.1471 -283.496 -73.0057 79.1359 -88.1751 -279.18 PRESSAVG: 88000 10.1999 -26.1969 10.5996 -26.1968 -2.60894 32.8443 10.5996 32.8442 -26.1662 GPRESSAVG: 88000 10.6335 -26.6902 10.8658 -25.9474 -2.82962 32.7544 10.0822 32.7513 -26.1367 TIMING: 88000 CPU: 232.459, 0.00260783/step Wall: 232.459, 0.00260783/step, 7.18022 hours remaining, 204.218750 MB of memory in use. ENERGY: 88000 621.9478 1860.3761 1849.9783 101.5333 -212550.0983 17606.3219 0.0000 0.0000 34825.5901 -155684.3507 301.4878 -190509.9408 -155580.2073 299.2057 -262.9170 -230.2953 562418.7808 -6.1917 -6.1109 LDB: ============= START OF LOAD BALANCING ============== 236.49 LDB: ============== END OF LOAD BALANCING =============== 236.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 236.492 LDB: ============= START OF LOAD BALANCING ============== 236.751 LDB: Largest compute 5797 load 0.023359 is 19.6% of average load 0.119247 LDB: Average compute 0.001347 is 1.1% of average load 0.119247 LDB: TIME 236.755 LOAD: AVG 0.119247 MAX 0.183547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.332 MB LDB: TIME 236.755 LOAD: AVG 0.119247 MAX 0.183547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.531 MB LDB: TIME 236.755 LOAD: AVG 0.119247 MAX 0.183547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.531 MB LDB: ============== END OF LOAD BALANCING =============== 236.758 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 236.762 PRESSURE: 89000 -39.8104 -150.784 -70.5521 -150.784 181.809 -85.4271 -70.5499 -85.4282 166.387 GPRESSURE: 89000 -38.9819 -108.477 -81.3072 -120.21 201.411 -48.1006 -38.2231 -167.564 230.431 PRESSAVG: 89000 -12.2593 6.82065 -21.4009 6.82067 -5.85802 9.62313 -21.401 9.6231 13.9189 GPRESSAVG: 89000 -12.4241 7.03239 -21.835 6.64683 -5.73191 9.54323 -21.0832 9.8709 14.1969 TIMING: 89000 CPU: 235.081, 0.0026225/step Wall: 235.081, 0.0026225/step, 7.2199 hours remaining, 203.011719 MB of memory in use. ENERGY: 89000 632.4811 1911.8820 1837.2935 115.6588 -213576.4075 18444.3246 0.0000 0.0000 34656.5987 -155978.1689 300.0248 -190634.7676 -155880.2586 299.1581 102.7953 130.9532 562368.6884 -1.3995 -1.3197 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90000 -325.073 -126.045 164.972 -126.044 87.2752 111.605 164.971 111.607 30.5258 GPRESSURE: 90000 -285.497 -181.063 188.95 -153.181 93.8707 33.9624 123.765 168.208 75.6127 PRESSAVG: 90000 -21.0706 6.7897 11.9957 6.78967 -0.687582 3.74601 11.9957 3.74597 13.212 GPRESSAVG: 90000 -21.0502 6.77302 12.1405 6.69817 -0.469694 3.71807 12.0185 3.35622 13.079 TIMING: 90000 CPU: 237.716, 0.00263501/step Wall: 237.716, 0.00263501/step, 7.2536 hours remaining, 204.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 656.5633 1892.4410 1809.4988 113.1514 -212828.5895 17919.9246 0.0000 0.0000 34602.1737 -155834.8366 299.5537 -190437.0103 -155741.5763 298.7484 -69.0908 -38.6713 562293.8239 -2.8487 -2.8136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 PRESSURE: 91000 -33.2635 -47.8827 112.364 -47.8833 -96.4958 -42.669 112.365 -42.6678 -105.218 GPRESSURE: 91000 -9.63528 0.381556 -28.8173 -75.991 -67.2794 -82.8746 165.798 -26.7531 -56.6627 PRESSAVG: 91000 -21.7446 23.0283 22.2497 23.0283 9.61045 13.9345 22.2498 13.9345 3.81679 GPRESSAVG: 91000 -21.8269 22.7682 22.5593 22.9445 9.44595 13.9698 22.1318 13.7812 3.99757 TIMING: 91000 CPU: 240.329, 0.00261318/step Wall: 240.329, 0.00261318/step, 7.19279 hours remaining, 204.328125 MB of memory in use. ENERGY: 91000 646.0663 1875.8739 1826.2162 106.7490 -212912.7037 17992.2103 0.0000 0.0000 34634.6123 -155830.9757 299.8345 -190465.5880 -155730.4130 298.9331 -78.3257 -44.5258 562079.2423 -2.7725 -2.7944 PRESSURE: 92000 -76.6345 136.27 58.7571 136.269 -101.511 -136.61 58.7566 -136.61 -276.683 GPRESSURE: 92000 -74.3507 120.851 104.4 86.457 -61.1111 -212.334 31.6877 -121.812 -215.004 PRESSAVG: 92000 0.934994 15.9928 17.4625 15.9928 3.17321 -33.1805 17.4625 -33.1806 -11.7493 GPRESSAVG: 92000 0.9408 16.141 16.8687 15.8292 3.41936 -33.2391 17.9363 -33.0189 -11.9639 TIMING: 92000 CPU: 242.925, 0.00259584/step Wall: 242.925, 0.00259584/step, 7.14432 hours remaining, 204.328125 MB of memory in use. ENERGY: 92000 635.7276 1808.2289 1843.4540 110.9340 -212170.0854 17816.2477 0.0000 0.0000 34498.4928 -155457.0004 298.6561 -189955.4932 -155356.5526 299.5713 -151.6093 -116.8219 562782.0920 -2.5470 -2.5346 LDB: ============= START OF LOAD BALANCING ============== 246.951 LDB: ============== END OF LOAD BALANCING =============== 246.951 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 246.953 LDB: ============= START OF LOAD BALANCING ============== 247.212 LDB: Largest compute 5798 load 0.021490 is 18.0% of average load 0.119307 LDB: Average compute 0.001352 is 1.1% of average load 0.119307 LDB: TIME 247.216 LOAD: AVG 0.119307 MAX 0.184601 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.129 MB LDB: TIME 247.216 LOAD: AVG 0.119307 MAX 0.184601 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.336 MB LDB: TIME 247.216 LOAD: AVG 0.119307 MAX 0.184601 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 247.218 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 247.223 PRESSURE: 93000 30.5512 120.337 -4.28996 120.337 -57.4375 -125.134 -4.2902 -125.133 67.3438 GPRESSURE: 93000 64.5094 44.8224 3.05823 145.644 -16.3724 -75.7074 68.2999 -166.027 104.541 PRESSAVG: 93000 -13.8602 14.6363 31.8745 14.6363 14.6779 -25.2968 31.8745 -25.2968 3.53188 GPRESSAVG: 93000 -14.1971 14.5029 31.8667 14.8466 14.7479 -24.7874 31.7218 -25.6638 3.57363 TIMING: 93000 CPU: 245.538, 0.00261273/step Wall: 245.538, 0.00261273/step, 7.19009 hours remaining, 206.062500 MB of memory in use. ENERGY: 93000 649.8192 1839.0147 1830.3439 102.9333 -212842.7829 18185.5469 0.0000 0.0000 34667.0122 -155568.1127 300.1150 -190235.1249 -155472.1431 299.6131 13.4859 50.8925 559777.7894 1.4499 1.3748 PRESSURE: 94000 67.5066 -171.002 -20.1587 -171.002 -30.8486 16.1121 -20.1592 16.1125 -142.3 GPRESSURE: 94000 96.9961 -205.844 -47.2646 -144.322 4.91391 33.6696 32.2166 11.4645 -108.539 PRESSAVG: 94000 -22.5055 6.64801 0.590698 6.64801 10.3673 28.9916 0.590664 28.9916 8.20337 GPRESSAVG: 94000 -22.1891 6.84852 1.09703 6.90671 10.0935 28.6645 0.159861 29.1619 8.18086 TIMING: 94000 CPU: 248.144, 0.0026059/step Wall: 248.144, 0.0026059/step, 7.17056 hours remaining, 206.132812 MB of memory in use. ENERGY: 94000 643.7095 1827.5766 1817.8570 109.0377 -213185.5108 18306.8698 0.0000 0.0000 34430.7125 -156049.7476 298.0693 -190480.4602 -155950.8725 299.2292 -35.2139 -2.2097 562237.2403 -1.3116 -1.3049 PRESSURE: 95000 140.498 -79.841 113.948 -79.8406 -58.634 75.2689 113.948 75.2699 -119.153 GPRESSURE: 95000 161.09 -99.4504 82.0661 -104.031 -24.3314 81.0069 61.4991 44.0507 -62.6375 PRESSAVG: 95000 15.2772 -29.4312 -10.517 -29.4312 20.6283 -2.33212 -10.517 -2.33215 -32.147 GPRESSAVG: 95000 15.2023 -29.7046 -10.5455 -29.8786 20.8901 -2.28364 -10.6905 -2.55169 -32.2877 TIMING: 95000 CPU: 250.771, 0.00262736/step Wall: 250.771, 0.00262736/step, 7.22889 hours remaining, 206.132812 MB of memory in use. ENERGY: 95000 638.2114 1906.8417 1824.2187 111.2570 -212523.3663 18121.5771 0.0000 0.0000 34492.4777 -155428.7827 298.6040 -189921.2604 -155332.5457 299.3439 -12.4297 24.7070 563449.0484 1.2528 1.2682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96000 -39.8318 73.4724 -148.667 73.4732 22.5137 224.269 -148.667 224.269 -321.159 GPRESSURE: 96000 1.06881 92.7015 -208.662 29.8884 29.9528 239.165 -55.0645 198.337 -290.432 PRESSAVG: 96000 16.8853 -2.19499 20.2665 -2.19499 7.75572 9.51059 20.2665 9.51059 -8.3488 GPRESSAVG: 96000 16.9465 -2.11637 20.1331 -2.19141 7.70783 9.51935 20.7787 9.46364 -8.10878 TIMING: 96000 CPU: 253.393, 0.00262223/step Wall: 253.393, 0.00262223/step, 7.21405 hours remaining, 206.132812 MB of memory in use. ENERGY: 96000 653.3129 1858.7135 1788.9870 101.9668 -213244.0435 18188.7528 0.0000 0.0000 34551.9474 -156100.3631 299.1189 -190652.3105 -156004.6005 298.9560 -112.8259 -86.4702 562340.0988 5.4307 5.5152 LDB: ============= START OF LOAD BALANCING ============== 257.422 LDB: ============== END OF LOAD BALANCING =============== 257.422 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 257.424 LDB: ============= START OF LOAD BALANCING ============== 257.683 LDB: Largest compute 5797 load 0.023151 is 19.4% of average load 0.119171 LDB: Average compute 0.001355 is 1.1% of average load 0.119171 LDB: TIME 257.686 LOAD: AVG 0.119171 MAX 0.18547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.039 MB LDB: TIME 257.687 LOAD: AVG 0.119171 MAX 0.18547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.039 MB LDB: TIME 257.687 LOAD: AVG 0.119171 MAX 0.18547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.039 MB LDB: ============== END OF LOAD BALANCING =============== 257.689 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 257.693 PRESSURE: 97000 54.0258 -56.7233 46.599 -56.7248 -95.1128 -9.92994 46.5998 -9.92922 -35.8616 GPRESSURE: 97000 87.5018 61.0267 62.4514 -64.6335 -72.4543 22.4401 32.7526 11.0691 4.55103 PRESSAVG: 97000 34.9684 -24.5649 -17.5125 -24.5649 -53.4993 -2.31275 -17.5125 -2.31278 10.2309 GPRESSAVG: 97000 34.8759 -24.2521 -17.1312 -24.5572 -53.3978 -2.23634 -18.1652 -1.98026 9.86527 TIMING: 97000 CPU: 256.001, 0.00260719/step Wall: 256.001, 0.00260719/step, 7.17194 hours remaining, 204.578125 MB of memory in use. ENERGY: 97000 641.4189 1878.4343 1837.9402 97.7417 -213262.2206 18286.3832 0.0000 0.0000 34556.9321 -155963.3702 299.1620 -190520.3023 -155871.6581 298.2688 -25.6495 6.5328 564230.0916 -2.7667 -2.8855 PRESSURE: 98000 102.05 13.2823 -129.032 13.2836 -12.6196 -96.3756 -129.033 -96.3777 1.36243 GPRESSURE: 98000 92.0191 49.6212 -158.133 -4.0304 -12.0661 -79.0474 -125.964 -218.578 113.331 PRESSAVG: 98000 -23.5218 -23.1137 -0.4815 -23.1137 39.6731 2.45214 -0.481502 2.45215 8.11477 GPRESSAVG: 98000 -23.4932 -23.4486 -0.735341 -23.4297 39.8368 2.50711 0.174219 2.25258 8.3788 TIMING: 98000 CPU: 258.609, 0.00260796/step Wall: 258.609, 0.00260796/step, 7.17335 hours remaining, 204.781250 MB of memory in use. ENERGY: 98000 649.9382 1915.3435 1859.2420 110.5695 -213205.1654 18324.4524 0.0000 0.0000 34421.0321 -155924.5877 297.9855 -190345.6198 -155835.4937 299.0566 30.2644 64.4280 561974.9584 8.0887 8.2408 PRESSURE: 99000 -316.008 56.1569 -37.2767 56.1565 71.4487 17.0954 -37.2764 17.0938 -11.9067 GPRESSURE: 99000 -335.886 38.4279 106.238 123.773 123.632 2.53965 -131.81 78.3551 35.9452 PRESSAVG: 99000 7.24957 38.6585 8.25018 38.6585 5.17749 -29.3264 8.25019 -29.3264 -7.67054 GPRESSAVG: 99000 7.55285 38.7068 8.77303 39.4382 5.07377 -29.352 7.74334 -28.7022 -7.74949 TIMING: 99000 CPU: 261.219, 0.00261081/step Wall: 261.219, 0.00261081/step, 7.18045 hours remaining, 204.781250 MB of memory in use. ENERGY: 99000 631.9597 1894.6463 1845.0974 97.9971 -213366.6419 18377.9719 0.0000 0.0000 34515.1861 -156003.7835 298.8006 -190518.9695 -155917.2434 298.2815 -85.4887 -58.7697 563352.5593 1.5855 1.6257 PRESSURE: 100000 -138.318 -140.841 119.346 -140.841 218.658 143.407 119.347 143.408 -272.236 GPRESSURE: 100000 -68.9189 -88.3135 7.62791 -224.499 246.39 102.617 106.718 141.812 -266.408 PRESSAVG: 100000 5.9975 10.2518 17.3237 10.2518 -11.7176 -0.721199 17.3236 -0.721196 16.3369 GPRESSAVG: 100000 5.83743 10.3874 17.3056 9.80287 -11.6824 -0.94756 17.6485 -1.05668 16.3557 TIMING: 100000 CPU: 263.827, 0.0026079/step Wall: 263.827, 0.0026079/step, 7.17171 hours remaining, 204.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 657.8243 1868.7076 1822.8488 108.1167 -213415.2155 18278.4064 0.0000 0.0000 34608.3509 -156070.9608 299.6072 -190679.3116 -155973.0094 298.3585 -63.9656 -29.6455 561478.9363 3.5389 3.5035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 267.936 LDB: ============== END OF LOAD BALANCING =============== 267.936 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 267.938 LDB: ============= START OF LOAD BALANCING ============== 268.198 LDB: Largest compute 5809 load 0.022307 is 18.7% of average load 0.119320 LDB: Average compute 0.001353 is 1.1% of average load 0.119320 LDB: TIME 268.201 LOAD: AVG 0.11932 MAX 0.182514 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.992 MB LDB: TIME 268.202 LOAD: AVG 0.11932 MAX 0.182514 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.195 MB LDB: TIME 268.202 LOAD: AVG 0.11932 MAX 0.182514 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 268.204 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 268.208 PRESSURE: 101000 -120.603 119.351 37.8664 119.351 26.3969 25.7273 37.866 25.7285 -332.876 GPRESSURE: 101000 -119.942 21.7968 25.1796 92.069 77.3842 99.5861 47.2951 35.852 -280.229 PRESSAVG: 101000 4.56062 3.52151 27.3651 3.52149 -11.6852 -7.87293 27.3651 -7.8729 4.74109 GPRESSAVG: 101000 4.60057 3.30899 27.0431 3.7854 -11.6826 -7.61885 27.1746 -7.52154 4.72097 TIMING: 101000 CPU: 266.525, 0.00269717/step Wall: 266.525, 0.00269717/step, 7.41648 hours remaining, 204.523438 MB of memory in use. ENERGY: 101000 622.1175 1848.3084 1799.8094 101.0899 -212580.6354 17841.7739 0.0000 0.0000 34574.5303 -155793.0060 299.3144 -190367.5363 -155694.1716 298.8717 -142.3608 -107.5955 563553.5780 -0.7945 -0.7870 PRESSURE: 102000 -379.09 181.737 81.7658 181.739 -189.791 -233.847 81.7665 -233.848 77.1253 GPRESSURE: 102000 -343.261 126.303 121.745 179.016 -177.596 -251.503 74.2477 -243.282 132.973 PRESSAVG: 102000 33.725 -10.3765 -10.5148 -10.3766 -13.9031 -1.32532 -10.5148 -1.32535 -26.6785 GPRESSAVG: 102000 33.5391 -9.92846 -10.7911 -10.6593 -14.0895 -1.37031 -10.4535 -1.77672 -26.4574 TIMING: 102000 CPU: 269.125, 0.00260026/step Wall: 269.125, 0.00260026/step, 7.14927 hours remaining, 204.726562 MB of memory in use. ENERGY: 102000 631.2371 1886.1666 1789.0892 105.7111 -212424.4271 17753.5028 0.0000 0.0000 34334.4962 -155924.2242 297.2364 -190258.7204 -155828.8919 298.8318 -163.9188 -129.2946 563050.8571 -2.2855 -2.3359 PRESSURE: 103000 -222.647 51.8494 -141.343 51.8497 -19.0869 -4.84098 -141.343 -4.84107 141.114 GPRESSURE: 103000 -168.471 79.6031 -178.698 38.756 46.8291 -52.3743 -162.629 9.68991 128.477 PRESSAVG: 103000 -35.4408 -17.0883 -23.2922 -17.0882 16.7123 -9.92821 -23.2922 -9.92826 14.3647 GPRESSAVG: 103000 -35.2093 -17.3439 -23.0417 -16.7559 17.0322 -9.66959 -23.5384 -10.1622 13.6731 TIMING: 103000 CPU: 271.721, 0.00259603/step Wall: 271.721, 0.00259603/step, 7.13693 hours remaining, 204.726562 MB of memory in use. ENERGY: 103000 663.8949 1902.8014 1820.3411 116.6895 -212591.4272 18014.0440 0.0000 0.0000 34688.5697 -155385.0868 300.3016 -190073.6564 -155286.8336 299.4417 -33.5401 2.2784 561294.3675 -1.4546 -1.5013 PRESSURE: 104000 -23.8836 -115.142 -99.8441 -115.143 -113.921 -65.1492 -99.845 -65.1491 -165.155 GPRESSURE: 104000 -7.15794 -59.1759 -142.965 -175.881 -31.0001 27.4423 -76.6419 -102.997 -158.406 PRESSAVG: 104000 8.64759 -1.66088 -28.1792 -1.66087 16.6437 28.7266 -28.1792 28.7266 -8.14621 GPRESSAVG: 104000 8.30406 -1.78949 -28.1637 -1.85009 16.5686 28.7304 -27.8946 28.3418 -7.85802 TIMING: 104000 CPU: 274.323, 0.00260255/step Wall: 274.323, 0.00260255/step, 7.15412 hours remaining, 204.726562 MB of memory in use. ENERGY: 104000 665.8525 1846.6346 1844.6572 107.2261 -212487.4369 18081.9728 0.0000 0.0000 34707.1849 -155233.9088 300.4628 -189941.0937 -155142.4516 300.2899 -100.9865 -65.5212 562506.6209 5.7150 5.6715 LDB: ============= START OF LOAD BALANCING ============== 278.356 LDB: ============== END OF LOAD BALANCING =============== 278.357 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 278.358 LDB: ============= START OF LOAD BALANCING ============== 278.62 LDB: Largest compute 5797 load 0.022718 is 19.1% of average load 0.119236 LDB: Average compute 0.001354 is 1.1% of average load 0.119236 LDB: TIME 278.623 LOAD: AVG 0.119236 MAX 0.184906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.27 MB LDB: TIME 278.623 LOAD: AVG 0.119236 MAX 0.184906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.473 MB LDB: TIME 278.624 LOAD: AVG 0.119236 MAX 0.184906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 278.625 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 278.63 PRESSURE: 105000 -124.141 -102.022 -0.792907 -102.022 156.281 155.22 -0.792155 155.22 -210.002 GPRESSURE: 105000 -92.3868 -138.276 -3.96055 -75.5377 181.332 158.25 0.109544 140.731 -158.794 PRESSAVG: 105000 1.65026 -14.9711 4.60344 -14.9711 2.08011 -9.62432 4.60342 -9.6243 2.90318 GPRESSAVG: 105000 1.63083 -14.791 4.97348 -14.9975 1.90597 -10.0094 3.97815 -9.08585 2.7457 TIMING: 105000 CPU: 276.946, 0.00262216/step Wall: 276.946, 0.00262216/step, 7.20729 hours remaining, 205.292969 MB of memory in use. ENERGY: 105000 661.4204 1916.3838 1810.7411 102.7481 -212576.9780 18078.0283 0.0000 0.0000 34772.0245 -155235.6317 301.0241 -190007.6563 -155139.6250 300.7676 -59.2871 -23.2830 565034.5724 2.2112 2.0942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106000 -111.86 73.3003 -120.248 73.3003 -374.51 -18.3132 -120.248 -18.3131 -424.639 GPRESSURE: 106000 -122.173 125.153 -59.5244 -26.3255 -361.286 -6.19418 -95.1094 -115.147 -333.737 PRESSAVG: 106000 -4.8189 -6.65557 -28.4121 -6.65553 -13.4427 29.3121 -28.412 29.3121 23.2282 GPRESSAVG: 106000 -4.74574 -6.52887 -28.6449 -6.84928 -13.392 29.0332 -27.831 29.3477 23.0581 TIMING: 106000 CPU: 279.565, 0.00261978/step Wall: 279.565, 0.00261978/step, 7.20003 hours remaining, 205.417969 MB of memory in use. ENERGY: 106000 651.4156 1865.9656 1855.4814 118.0879 -212190.7355 17559.6988 0.0000 0.0000 34586.8573 -155553.2290 299.4211 -190140.0863 -155459.8050 300.6687 -303.6695 -272.3989 562694.0327 1.6555 1.6401 PRESSURE: 107000 60.0349 -28.6852 -18.0308 -28.6847 187.864 -63.0844 -18.0312 -63.0852 103.946 GPRESSURE: 107000 85.0978 -69.2563 -26.7526 8.02321 192.376 -99.0887 40.3142 1.85322 179.121 PRESSAVG: 107000 24.2434 18.5624 -35.1673 18.5624 -12.419 -31.619 -35.1673 -31.619 22.4149 GPRESSAVG: 107000 24.0653 18.5401 -34.961 18.901 -12.4677 -30.9143 -35.7207 -31.7605 22.3561 TIMING: 107000 CPU: 282.179, 0.00261402/step Wall: 282.179, 0.00261402/step, 7.18347 hours remaining, 205.417969 MB of memory in use. ENERGY: 107000 629.4434 1941.1212 1801.6133 112.9795 -213212.9260 18454.0349 0.0000 0.0000 34762.7317 -155511.0020 300.9436 -190273.7336 -155415.6563 299.8012 117.2816 152.1983 561538.1856 11.4131 11.3179 PRESSURE: 108000 -15.1324 -88.1147 235.352 -88.1147 -80.0519 -132.568 235.351 -132.57 66.7939 GPRESSURE: 108000 71.8696 -97.6049 179.385 -11.0711 -68.1525 -118.635 213.514 -21.7182 75.6361 PRESSAVG: 108000 13.8262 -2.68776 14.6498 -2.68777 -20.6977 1.41097 14.6498 1.41099 13.652 GPRESSAVG: 108000 13.6123 -3.11657 13.9925 -2.66898 -20.3637 0.797571 14.7152 1.78024 13.6359 TIMING: 108000 CPU: 284.785, 0.00260547/step Wall: 284.785, 0.00260547/step, 7.15925 hours remaining, 205.417969 MB of memory in use. ENERGY: 108000 620.8435 1859.6083 1822.2561 110.8984 -212500.9201 18071.2285 0.0000 0.0000 34603.6025 -155412.4827 299.5660 -190016.0853 -155320.6442 300.5830 -9.4635 26.4510 561940.2492 2.2602 2.2948 LDB: ============= START OF LOAD BALANCING ============== 288.818 LDB: ============== END OF LOAD BALANCING =============== 288.819 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 288.82 LDB: ============= START OF LOAD BALANCING ============== 289.082 LDB: Largest compute 5809 load 0.022089 is 18.5% of average load 0.119259 LDB: Average compute 0.001358 is 1.1% of average load 0.119259 LDB: TIME 289.086 LOAD: AVG 0.119259 MAX 0.184048 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.445 MB LDB: TIME 289.086 LOAD: AVG 0.119259 MAX 0.184048 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.445 MB LDB: TIME 289.086 LOAD: AVG 0.119259 MAX 0.184048 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.445 MB LDB: ============== END OF LOAD BALANCING =============== 289.088 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 289.092 PRESSURE: 109000 -50.4229 230.242 41.8294 230.243 142.587 -6.70934 41.8286 -6.70995 -151.564 GPRESSURE: 109000 22.1217 211.564 35.8965 221.314 151.896 -79.0806 57.7731 27.6162 -119.21 PRESSAVG: 109000 19.495 4.91111 -6.39573 4.91114 25.5801 1.85654 -6.39575 1.85657 -53.2913 GPRESSAVG: 109000 19.6114 5.08673 -6.14448 4.77049 25.6613 1.97387 -6.01087 1.75722 -53.3996 TIMING: 109000 CPU: 287.41, 0.002625/step Wall: 287.41, 0.002625/step, 7.2122 hours remaining, 204.375000 MB of memory in use. ENERGY: 109000 652.5652 1797.3282 1844.1211 108.9174 -213027.6295 18335.1568 0.0000 0.0000 34760.1183 -155529.4224 300.9210 -190289.5408 -155428.0133 299.7637 -19.8002 18.2692 562741.1609 -2.7387 -2.7090 PRESSURE: 110000 139.118 -37.178 34.6556 -37.178 107.78 66.0985 34.6542 66.0991 -390.618 GPRESSURE: 110000 165.597 -2.44121 46.382 -51.4298 134.169 32.2734 30.835 138.57 -332.76 PRESSAVG: 110000 16.1611 19.5016 -23.8446 19.5016 34.7737 15.1462 -23.8447 15.1462 -42.6823 GPRESSAVG: 110000 16.215 19.5829 -23.7873 19.3516 34.7317 15.7089 -23.584 14.8488 -42.7293 TIMING: 110000 CPU: 290.021, 0.00261148/step Wall: 290.021, 0.00261148/step, 7.17431 hours remaining, 204.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110000 646.9743 1869.1776 1826.3488 113.8863 -212266.2537 17870.9088 0.0000 0.0000 34650.0845 -155288.8735 299.9684 -189938.9580 -155191.6184 299.8914 -47.9067 -10.9982 562109.1351 2.7508 2.7391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111000 -107.889 97.1647 -32.2035 97.1636 -184.474 -16.0746 -32.2043 -16.0732 -135.728 GPRESSURE: 111000 -68.3509 173.157 -16.8406 51.5084 -191.499 -5.44245 -80.8321 1.62506 -52.657 PRESSAVG: 111000 7.01454 10.755 -15.5423 10.755 -16.797 0.596685 -15.5423 0.596684 -17.5883 GPRESSAVG: 111000 6.8514 10.8408 -16.1673 11.106 -16.9181 0.442274 -15.6073 0.867861 -17.2413 TIMING: 111000 CPU: 292.634, 0.00261263/step Wall: 292.634, 0.00261263/step, 7.17674 hours remaining, 204.578125 MB of memory in use. ENERGY: 111000 671.0225 1928.5511 1791.5064 115.8330 -212409.0248 17893.5612 0.0000 0.0000 34722.6448 -155285.9058 300.5966 -190008.5506 -155193.9366 300.2177 -142.6970 -104.1690 562262.6378 -9.1236 -9.1027 PRESSURE: 112000 -124.221 348.227 169.181 348.227 156.334 -21.3264 169.181 -21.3258 -31.9138 GPRESSURE: 112000 -90.7369 409.306 112.084 295.933 214.609 46.4781 170.631 -117.943 -15.4475 PRESSAVG: 112000 23.6811 13.7732 11.9552 13.7732 -0.929851 -18.968 11.9552 -18.9681 -28.4489 GPRESSAVG: 112000 23.6827 13.916 12.5089 13.401 -0.861004 -19.416 11.9652 -18.8467 -28.5063 TIMING: 112000 CPU: 295.219, 0.00258531/step Wall: 295.219, 0.00258531/step, 7.10097 hours remaining, 204.578125 MB of memory in use. ENERGY: 112000 637.0553 1887.5832 1833.1123 111.3227 -212847.9059 18272.3126 0.0000 0.0000 34506.2729 -155600.2469 298.7235 -190106.5198 -155504.2812 300.1120 0.0663 36.1416 563619.3844 -1.8992 -1.8949 LDB: ============= START OF LOAD BALANCING ============== 299.249 LDB: ============== END OF LOAD BALANCING =============== 299.249 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 299.251 LDB: ============= START OF LOAD BALANCING ============== 299.51 LDB: Largest compute 5797 load 0.022335 is 18.7% of average load 0.119287 LDB: Average compute 0.001353 is 1.1% of average load 0.119287 LDB: TIME 299.514 LOAD: AVG 0.119287 MAX 0.182771 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.379 MB LDB: TIME 299.514 LOAD: AVG 0.119287 MAX 0.182771 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.379 MB LDB: TIME 299.514 LOAD: AVG 0.119287 MAX 0.182771 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 299.516 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 299.52 PRESSURE: 113000 -118.412 96.5053 97.8391 96.5055 -164.715 71.9151 97.8394 71.9164 177.488 GPRESSURE: 113000 -44.823 79.331 0.000512236 8.87807 -193.992 24.4081 251.104 221.028 245.486 PRESSAVG: 113000 -23.6784 26.4971 -3.92326 26.4971 6.70191 -41.2986 -3.92326 -41.2985 4.18958 GPRESSAVG: 113000 -23.6538 26.5848 -3.75595 26.5098 6.61251 -41.0267 -4.05603 -41.3577 4.32978 TIMING: 113000 CPU: 297.823, 0.00260355/step Wall: 297.823, 0.00260355/step, 7.15035 hours remaining, 204.011719 MB of memory in use. ENERGY: 113000 665.4927 1893.6232 1821.7994 100.4609 -212777.3280 17915.5236 0.0000 0.0000 34453.3006 -155927.1275 298.2649 -190380.4281 -155838.5766 299.2095 -35.2130 2.2236 559625.1653 -4.2623 -4.2372 PRESSURE: 114000 14.6901 -107.519 108.161 -107.518 -158.173 -126.869 108.161 -126.869 -2.21668 GPRESSURE: 114000 77.3682 -59.0109 64.0096 -130.065 -191.87 -130.525 102.822 -161.417 69.946 PRESSAVG: 114000 53.8378 8.91544 3.53438 8.91543 -29.2946 9.95817 3.53437 9.95816 -20.9946 GPRESSAVG: 114000 53.8127 8.92247 3.27959 9.14291 -29.2038 10.1317 3.58086 9.60203 -20.9727 TIMING: 114000 CPU: 300.414, 0.00259174/step Wall: 300.414, 0.00259174/step, 7.11721 hours remaining, 204.011719 MB of memory in use. ENERGY: 114000 651.0254 1883.2637 1850.6437 107.0999 -212981.5580 18248.8203 0.0000 0.0000 34299.8871 -155940.8179 296.9368 -190240.7050 -155840.4073 298.8399 -48.5665 -14.8520 562848.8828 1.1829 1.2121 PRESSURE: 115000 14.2288 93.4626 130.809 93.4634 -96.1889 175.373 130.809 175.373 -70.452 GPRESSURE: 115000 -32.9997 146.127 151.885 38.8354 -1.78142 178.091 145.144 124.96 -11.0614 PRESSAVG: 115000 30.9412 19.4288 -17.9826 19.4288 -12.904 -1.15867 -17.9826 -1.15863 -19.0121 GPRESSAVG: 115000 30.7076 19.4516 -18.053 19.346 -12.9405 -1.0078 -18.0121 -1.08186 -18.894 TIMING: 115000 CPU: 303, 0.00258524/step Wall: 303, 0.00258524/step, 7.09863 hours remaining, 204.011719 MB of memory in use. ENERGY: 115000 656.5601 1861.7380 1879.1630 124.8771 -213197.6454 18233.0525 0.0000 0.0000 34383.2641 -156058.9904 297.6586 -190442.2546 -155962.3358 298.5818 -50.8040 -15.2808 561844.9327 -0.3250 -0.3756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116000 -150.39 -100.178 -13.8981 -100.178 -162.092 -143.599 -13.8981 -143.599 -220.08 GPRESSURE: 116000 -143.103 -61.9057 14.5174 -116.153 -123.026 -148.261 -52.9537 -29.2028 -172.31 PRESSAVG: 116000 42.2248 -3.80815 6.88061 -3.80816 -24.0754 5.26411 6.88058 5.26409 -13.1368 GPRESSAVG: 116000 42.6847 -3.83386 6.9358 -3.56798 -24.37 4.4234 6.83499 5.83775 -13.5244 TIMING: 116000 CPU: 305.666, 0.0026662/step Wall: 305.666, 0.0026662/step, 7.32021 hours remaining, 204.011719 MB of memory in use. ENERGY: 116000 655.1912 1866.7301 1842.1166 118.6443 -213034.2073 17980.0896 0.0000 0.0000 34386.2587 -156185.1768 297.6845 -190571.4355 -156091.6672 298.3371 -177.5203 -146.1462 563257.4071 1.6709 1.5968 LDB: ============= START OF LOAD BALANCING ============== 309.688 LDB: ============== END OF LOAD BALANCING =============== 309.688 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 309.69 LDB: ============= START OF LOAD BALANCING ============== 309.949 LDB: Largest compute 5797 load 0.022970 is 19.3% of average load 0.119300 LDB: Average compute 0.001358 is 1.1% of average load 0.119300 LDB: TIME 309.952 LOAD: AVG 0.1193 MAX 0.183435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.551 MB LDB: TIME 309.953 LOAD: AVG 0.1193 MAX 0.183435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.598 MB LDB: TIME 309.953 LOAD: AVG 0.1193 MAX 0.183435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.598 MB LDB: ============== END OF LOAD BALANCING =============== 309.955 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 309.959 PRESSURE: 117000 200.907 38.8907 -90.1711 38.8903 -105.337 71.0683 -90.1704 71.0687 170.941 GPRESSURE: 117000 192.827 49.4958 -111.111 3.38592 -51.9026 69.4854 -143.929 76.5287 235.895 PRESSAVG: 117000 5.77683 -27.094 -8.57214 -27.094 -0.144857 -3.18193 -8.57214 -3.18195 11.9167 GPRESSAVG: 117000 5.85517 -27.3809 -8.55839 -27.4301 0.0432041 -2.7361 -8.67364 -3.65614 11.783 TIMING: 117000 CPU: 308.257, 0.00259093/step Wall: 308.257, 0.00259093/step, 7.11282 hours remaining, 204.882812 MB of memory in use. ENERGY: 117000 642.6917 1924.2673 1844.8875 99.6320 -213533.2909 18439.0963 0.0000 0.0000 34250.1328 -156332.5833 296.5060 -190582.7161 -156235.9528 297.3954 88.8370 125.6062 561226.9393 5.8495 5.8938 PRESSURE: 118000 213.407 -100.09 -78.6317 -100.09 -129.336 -2.92613 -78.6334 -2.92676 -89.4882 GPRESSURE: 118000 208.844 -55.809 -79.9789 -167.479 -96.0411 12.675 -187.817 9.96216 -5.48854 PRESSAVG: 118000 43.489 -3.22866 -10.9218 -3.2287 -17.4235 -19.9934 -10.9218 -19.9935 -26.9657 GPRESSAVG: 118000 43.4999 -2.81001 -11.2561 -3.49928 -17.5005 -20.0824 -10.7158 -19.7365 -27.0658 TIMING: 118000 CPU: 310.846, 0.0025892/step Wall: 310.846, 0.0025892/step, 7.10735 hours remaining, 205.085938 MB of memory in use. ENERGY: 118000 614.5297 1858.4091 1835.3858 104.8552 -213045.2501 18214.2892 0.0000 0.0000 34443.8813 -155973.8999 298.1833 -190417.7812 -155881.4491 298.1728 -1.8056 35.7713 562840.0517 -0.3001 -0.3555 PRESSURE: 119000 26.7065 -141.282 102.707 -141.282 -45.866 -38.4059 102.707 -38.4059 73.8813 GPRESSURE: 119000 97.9079 -167.985 96.3997 -24.1621 12.2642 2.88986 111.342 -32.4256 59.2861 PRESSAVG: 119000 -8.60111 -19.3475 3.4724 -19.3475 -38.0582 -2.38785 3.47237 -2.38793 34.1466 GPRESSAVG: 119000 -8.74379 -19.7912 3.14997 -19.1047 -37.5988 -1.87133 3.64909 -2.78163 33.9743 TIMING: 119000 CPU: 313.444, 0.00259748/step Wall: 313.444, 0.00259748/step, 7.12936 hours remaining, 205.085938 MB of memory in use. ENERGY: 119000 660.5078 1864.4332 1842.1105 105.4153 -213074.6393 18266.6120 0.0000 0.0000 34686.0151 -155649.5454 300.2795 -190335.5605 -155555.6606 299.3121 18.2406 56.4861 561529.4483 -4.1709 -4.1228 PRESSURE: 120000 -90.0096 -155.077 -125.135 -155.078 -20.9588 163.242 -125.136 163.242 181.634 GPRESSURE: 120000 -11.9644 -152.697 -126.984 -99.4618 26.8817 150.592 -81.9331 150.626 170.76 PRESSAVG: 120000 8.71279 -25.4303 5.68701 -25.4302 -21.7947 -4.59004 5.68702 -4.59003 8.39017 GPRESSAVG: 120000 8.85403 -25.3304 5.6681 -25.5031 -22.1764 -4.9599 5.4606 -4.53419 8.51562 TIMING: 120000 CPU: 316.026, 0.0025825/step Wall: 316.026, 0.0025825/step, 7.08753 hours remaining, 205.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 617.3203 1886.9675 1843.4954 107.3814 -213389.0140 18395.2051 0.0000 0.0000 34382.1714 -156156.4730 297.6491 -190538.6444 -156059.0332 298.9784 23.5553 61.8925 561359.9275 -1.5639 -1.6022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 320.071 LDB: ============== END OF LOAD BALANCING =============== 320.072 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 320.073 LDB: ============= START OF LOAD BALANCING ============== 320.334 LDB: Largest compute 5797 load 0.023803 is 19.9% of average load 0.119359 LDB: Average compute 0.001352 is 1.1% of average load 0.119359 LDB: TIME 320.337 LOAD: AVG 0.119359 MAX 0.18692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.008 MB LDB: TIME 320.338 LOAD: AVG 0.119359 MAX 0.18692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.211 MB LDB: TIME 320.338 LOAD: AVG 0.119359 MAX 0.18692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.211 MB LDB: ============== END OF LOAD BALANCING =============== 320.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 320.344 PRESSURE: 121000 -184.633 46.326 119.829 46.3259 9.14858 127.064 119.829 127.064 -134.741 GPRESSURE: 121000 -183.437 61.1368 164.816 20.2806 64.8968 82.5578 134.076 51.5835 -93.2673 PRESSAVG: 121000 -7.9016 -9.54001 -4.16311 -9.54002 -14.3764 27.3247 -4.16306 27.3247 27.3036 GPRESSAVG: 121000 -7.75638 -9.08066 -3.38176 -9.87137 -14.4191 27.6829 -4.0018 26.7425 27.2564 TIMING: 121000 CPU: 318.647, 0.00262063/step Wall: 318.647, 0.00262063/step, 7.19145 hours remaining, 203.511719 MB of memory in use. ENERGY: 121000 665.2734 1918.1298 1847.3842 109.2498 -213093.0338 18185.4062 0.0000 0.0000 34347.1570 -156020.4335 297.3460 -190367.5905 -155924.4813 298.2811 -103.4086 -70.6025 561383.5969 1.6752 1.6936 PRESSURE: 122000 163.576 -37.7202 -164.641 -37.7201 49.2647 -181.34 -164.642 -181.341 154.748 GPRESSURE: 122000 187.523 -67.2164 -186.283 22.5587 81.2333 -90.3229 -78.7462 -242.158 189.14 PRESSAVG: 122000 -34.7587 -13.3572 -18.1034 -13.3572 -2.74693 -19.1075 -18.1034 -19.1075 18.6387 GPRESSAVG: 122000 -35.0541 -13.9461 -18.5136 -12.9392 -2.65534 -19.3012 -18.0505 -18.6285 18.8299 TIMING: 122000 CPU: 321.237, 0.00259083/step Wall: 321.237, 0.00259083/step, 7.10896 hours remaining, 203.511719 MB of memory in use. ENERGY: 122000 604.0782 1878.6568 1836.5827 103.2518 -212682.6358 18198.4199 0.0000 0.0000 34430.4202 -155631.2262 298.0668 -190061.6464 -155538.6740 298.7973 122.5297 152.6320 561378.0935 -6.2890 -6.2932 PRESSURE: 123000 -179.591 -77.6989 103.707 -77.6993 -111.595 -11.729 103.709 -11.7287 -136.755 GPRESSURE: 123000 -109.741 -53.5409 45.3077 -106.915 -111.486 -10.2415 130.099 -33.7504 -113.826 PRESSAVG: 123000 31.1018 -7.39505 4.08299 -7.395 -17.309 14.9015 4.08302 14.9014 -12.8643 GPRESSAVG: 123000 31.0879 -7.32039 3.78263 -7.77791 -17.4098 14.9389 4.34173 14.7007 -12.9945 TIMING: 123000 CPU: 323.841, 0.00260378/step Wall: 323.841, 0.00260378/step, 7.14376 hours remaining, 203.511719 MB of memory in use. ENERGY: 123000 650.3350 1858.1319 1832.3683 101.1356 -212989.3621 18187.0848 0.0000 0.0000 34701.6898 -155658.6168 300.4152 -190360.3066 -155566.6169 299.2013 -142.6471 -111.6844 564148.3537 0.3095 0.2279 PRESSURE: 124000 24.1387 -63.0076 -8.35535 -63.0077 142.157 -100.691 -8.35656 -100.692 301.671 GPRESSURE: 124000 9.75896 -78.7342 1.75106 -19.5716 190.893 -42.2872 24.1413 -54.7319 361.868 PRESSAVG: 124000 -15.3252 -22.6228 3.55935 -22.6228 6.58405 15.9734 3.55936 15.9733 16.9538 GPRESSAVG: 124000 -15.1442 -22.049 4.27435 -22.9832 6.45859 16.0581 3.0963 16.0692 17.0092 TIMING: 124000 CPU: 326.431, 0.00259003/step Wall: 326.431, 0.00259003/step, 7.10532 hours remaining, 203.511719 MB of memory in use. ENERGY: 124000 619.4656 1940.7869 1833.9130 112.8077 -212553.4302 18115.7150 0.0000 0.0000 34538.2160 -155392.5260 299.0000 -189930.7421 -155305.4976 300.5681 155.9888 187.5068 560812.6504 2.7376 2.7745 LDB: ============= START OF LOAD BALANCING ============== 330.475 LDB: ============== END OF LOAD BALANCING =============== 330.475 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 330.476 LDB: ============= START OF LOAD BALANCING ============== 330.736 LDB: Largest compute 5798 load 0.023097 is 19.4% of average load 0.119262 LDB: Average compute 0.001353 is 1.1% of average load 0.119262 LDB: TIME 330.739 LOAD: AVG 0.119262 MAX 0.183513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.793 MB LDB: TIME 330.74 LOAD: AVG 0.119262 MAX 0.183513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.797 MB LDB: TIME 330.74 LOAD: AVG 0.119262 MAX 0.183513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 330.742 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 330.746 PRESSURE: 125000 163.092 -19.7237 23.2222 -19.723 52.1299 -60.1074 23.2211 -60.1078 191.044 GPRESSURE: 125000 234.391 -54.0173 68.2458 49.5378 67.7635 -99.9107 -20.4292 -92.5936 207.668 PRESSAVG: 125000 6.51943 -6.72606 -9.56635 -6.72612 -3.76144 -1.6897 -9.56635 -1.68969 11.0136 GPRESSAVG: 125000 6.6887 -7.24802 -9.40005 -6.39965 -3.81981 -1.94276 -9.7615 -1.58457 10.7037 TIMING: 125000 CPU: 329.048, 0.00261623/step Wall: 329.048, 0.00261623/step, 7.17647 hours remaining, 203.824219 MB of memory in use. ENERGY: 125000 657.9124 1894.4490 1822.7661 107.8110 -213007.1383 18437.2603 0.0000 0.0000 34731.7648 -155355.1747 300.6756 -190086.9395 -155255.7732 300.9548 135.4221 169.9408 561876.2882 4.5905 4.5242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126000 -136.219 -6.24849 68.6501 -6.2476 -146.997 -43.1932 68.6495 -43.193 -115.438 GPRESSURE: 126000 -107.154 -23.3686 -4.50668 -28.2526 -89.9432 -16.5959 73.1321 -27.9474 -103.886 PRESSAVG: 126000 32.149 8.9148 -16.9926 8.91481 -11.3826 20.1562 -16.9926 20.1561 -3.05214 GPRESSAVG: 126000 31.8905 9.05255 -17.4801 9.02083 -11.1702 20.186 -16.5227 20.0672 -2.95946 TIMING: 126000 CPU: 331.655, 0.00260752/step Wall: 331.655, 0.00260752/step, 7.15185 hours remaining, 203.824219 MB of memory in use. ENERGY: 126000 637.4849 1886.6591 1842.0041 114.1661 -212612.8027 18042.4264 0.0000 0.0000 34523.8440 -155566.2180 298.8756 -190090.0620 -155475.6738 299.8070 -132.8847 -100.3278 562374.3627 5.9048 5.9203 PRESSURE: 127000 187.897 -44.6883 71.302 -44.6893 -212.379 -2.28454 71.302 -2.28433 22.1602 GPRESSURE: 127000 268.404 -30.9476 -4.35921 20.8122 -224.531 7.44698 42.4806 11.8814 64.3965 PRESSAVG: 127000 35.1246 -19.4762 -5.27369 -19.4762 -35.2168 -16.3075 -5.2737 -16.3075 24.1386 GPRESSAVG: 127000 35.0328 -19.3572 -5.10375 -19.7256 -35.2545 -16.1628 -5.45567 -16.4598 24.3318 TIMING: 127000 CPU: 334.245, 0.00259023/step Wall: 334.245, 0.00259023/step, 7.1037 hours remaining, 203.824219 MB of memory in use. ENERGY: 127000 649.3174 1911.4369 1823.0679 99.4882 -212683.4552 18085.9683 0.0000 0.0000 34482.4889 -155631.6876 298.5176 -190114.1765 -155539.5719 299.4434 -0.7739 36.0899 563405.2132 8.0155 8.0367 PRESSURE: 128000 107.334 -32.2023 60.64 -32.2038 1.81084 133.091 60.6407 133.092 -171.166 GPRESSURE: 128000 125.618 -33.9741 68.98 -39.5415 11.4329 125.015 10.8178 137.573 -86.9367 PRESSAVG: 128000 -2.95248 4.84818 1.86255 4.84816 33.5614 25.9203 1.86255 25.9203 -17.5196 GPRESSAVG: 128000 -2.75952 4.86538 2.19607 5.06919 33.3683 25.9708 1.99424 26.0216 -17.5496 TIMING: 128000 CPU: 336.834, 0.00258905/step Wall: 336.834, 0.00258905/step, 7.09976 hours remaining, 203.824219 MB of memory in use. ENERGY: 128000 646.6287 1838.9932 1855.3923 112.6102 -212758.2667 18212.7254 0.0000 0.0000 34476.6706 -155615.2462 298.4672 -190091.9169 -155526.8755 299.0306 -20.6736 16.7046 562563.8452 4.3631 4.3530 LDB: ============= START OF LOAD BALANCING ============== 340.859 LDB: ============== END OF LOAD BALANCING =============== 340.859 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 340.861 LDB: ============= START OF LOAD BALANCING ============== 341.121 LDB: Largest compute 5797 load 0.022880 is 19.2% of average load 0.119328 LDB: Average compute 0.001359 is 1.1% of average load 0.119328 LDB: TIME 341.124 LOAD: AVG 0.119328 MAX 0.18247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.367 MB LDB: TIME 341.125 LOAD: AVG 0.119328 MAX 0.18247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.512 MB LDB: TIME 341.125 LOAD: AVG 0.119328 MAX 0.18247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 341.127 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 341.131 PRESSURE: 129000 18.5791 -8.66979 -44.7072 -8.66932 -113.08 102.533 -44.7074 102.533 53.1709 GPRESSURE: 129000 66.3342 -22.5714 -42.8122 18.0839 -104.816 77.7288 -89.3004 108.803 104.552 PRESSAVG: 129000 6.29843 -14.1641 10.2924 -14.1641 -4.64236 29.2516 10.2924 29.2516 10.7173 GPRESSAVG: 129000 6.24771 -13.9612 9.49346 -14.297 -4.49703 29.4493 10.6224 29.6309 10.7585 TIMING: 129000 CPU: 339.439, 0.0026043/step Wall: 339.439, 0.0026043/step, 7.14084 hours remaining, 204.742188 MB of memory in use. ENERGY: 129000 640.0047 1806.4678 1835.9856 107.0355 -212699.9531 18068.4650 0.0000 0.0000 34661.6449 -155580.3498 300.0685 -190241.9946 -155484.2732 299.5158 -13.7767 22.0234 562376.3754 4.1244 4.1697 PRESSURE: 130000 94.328 -49.8456 -93.7704 -49.8456 45.2252 -59.449 -93.7705 -59.4496 6.1565 GPRESSURE: 130000 150.762 -188.545 -57.1018 53.3428 65.5707 -11.4359 -146.219 28.3071 37.043 PRESSAVG: 130000 -1.32411 15.1976 -0.409192 15.1976 49.3893 -9.12959 -0.409189 -9.12956 -52.1326 GPRESSAVG: 130000 -1.48134 14.7291 0.096859 15.6328 49.7602 -9.08114 -1.05712 -9.59086 -52.0201 TIMING: 130000 CPU: 342.04, 0.00260153/step Wall: 342.04, 0.00260153/step, 7.13253 hours remaining, 204.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130000 631.9289 1890.1731 1854.1401 112.5263 -212842.9747 18227.9555 0.0000 0.0000 34789.9077 -155336.3431 301.1789 -190126.2508 -155238.9142 299.6618 48.5699 84.4584 563209.7395 -1.3558 -1.2471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131000 58.1435 -90.7955 -57.4358 -90.795 -320.232 106.474 -57.4371 106.475 -124.684 GPRESSURE: 131000 145.982 -3.80218 -0.929434 -149.997 -298.379 49.6304 -5.43923 73.3679 -124.28 PRESSAVG: 131000 -5.6422 -4.59767 -11.2057 -4.59765 35.4048 -9.17989 -11.2057 -9.1799 -15.2216 GPRESSAVG: 131000 -5.58187 -4.30027 -11.3723 -5.06167 35.3017 -9.97997 -10.5846 -8.95086 -15.4395 TIMING: 131000 CPU: 344.728, 0.00268766/step Wall: 344.728, 0.00268766/step, 7.36793 hours remaining, 204.945312 MB of memory in use. ENERGY: 131000 660.2739 1904.7720 1822.8552 108.6769 -212589.9129 18110.1518 0.0000 0.0000 34688.1885 -155294.9946 300.2983 -189983.1831 -155198.1257 300.3291 -128.9242 -92.2257 562770.2864 4.8470 4.7601 PRESSURE: 132000 260.653 -64.5125 -39.2864 -64.5131 -319.76 -64.4912 -39.2869 -64.492 -300.038 GPRESSURE: 132000 291.282 -35.8187 -42.6049 -56.3108 -263.342 35.1686 -36.4679 -75.2012 -280.186 PRESSAVG: 132000 28.7894 14.2789 6.41648 14.2788 -28.1288 1.25267 6.41648 1.25261 10.6444 GPRESSAVG: 132000 29.0896 14.351 6.4198 14.3646 -28.0486 1.42207 6.44558 1.48068 10.3927 TIMING: 132000 CPU: 347.338, 0.00260968/step Wall: 347.338, 0.00260968/step, 7.15342 hours remaining, 204.945312 MB of memory in use. ENERGY: 132000 686.4652 1975.6610 1828.7602 111.7104 -212487.2094 17990.2983 0.0000 0.0000 34498.2159 -155396.0985 298.6537 -189894.3144 -155301.6324 300.3778 -119.7152 -84.0821 563245.3247 3.7683 3.8113 LDB: ============= START OF LOAD BALANCING ============== 351.369 LDB: ============== END OF LOAD BALANCING =============== 351.369 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 351.371 LDB: ============= START OF LOAD BALANCING ============== 351.634 LDB: Largest compute 5797 load 0.022203 is 18.6% of average load 0.119282 LDB: Average compute 0.001349 is 1.1% of average load 0.119282 LDB: TIME 351.637 LOAD: AVG 0.119282 MAX 0.187301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.453 MB LDB: TIME 351.638 LOAD: AVG 0.119282 MAX 0.187301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: TIME 351.638 LOAD: AVG 0.119282 MAX 0.187301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: ============== END OF LOAD BALANCING =============== 351.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 351.644 PRESSURE: 133000 -36.5351 1.07551 -78.2469 1.07546 42.5032 -81.5383 -78.2459 -81.5382 -162.513 GPRESSURE: 133000 14.9211 -27.2924 -41.638 12.5452 2.74621 -63.7477 -89.7036 -111.607 -81.086 PRESSAVG: 133000 20.0448 -13.634 2.65847 -13.634 -29.5075 16.4243 2.65849 16.4243 -7.64495 GPRESSAVG: 133000 20.1688 -13.6437 3.01827 -13.2823 -29.4302 16.5347 2.78748 16.3335 -7.6767 TIMING: 133000 CPU: 349.945, 0.00260699/step Wall: 349.945, 0.00260699/step, 7.14532 hours remaining, 204.429688 MB of memory in use. ENERGY: 133000 639.2012 1930.0279 1822.6398 99.7331 -213186.5372 18173.6844 0.0000 0.0000 34870.3309 -155650.9199 301.8751 -190521.2508 -155551.0790 300.1090 -52.1816 -21.1396 561856.4338 -5.7025 -5.6460 PRESSURE: 134000 144.339 24.9798 5.28772 24.9811 174.625 -98.8416 5.2861 -98.8418 -16.1583 GPRESSURE: 134000 161.77 140.894 -28.1043 37.7716 245.108 -102.314 -79.941 -32.6904 -7.76107 PRESSAVG: 134000 24.2476 -5.84186 8.36052 -5.8419 -13.3624 4.30715 8.36054 4.30715 -7.92158 GPRESSAVG: 134000 24.1736 -5.59927 8.5157 -5.93416 -13.2627 4.11655 8.63776 4.23096 -7.93888 TIMING: 134000 CPU: 352.532, 0.00258783/step Wall: 352.532, 0.00258783/step, 7.09208 hours remaining, 204.429688 MB of memory in use. ENERGY: 134000 640.2983 1911.7180 1821.3258 100.6252 -213330.3449 18523.4348 0.0000 0.0000 34555.3239 -155777.6190 299.1481 -190332.9429 -155677.8024 298.9468 100.9352 133.0390 562136.7154 0.9879 0.9906 PRESSURE: 135000 126.232 141.012 -135.921 141.011 -213.448 -43.2202 -135.921 -43.2205 -204.935 GPRESSURE: 135000 159.196 101.164 -168.102 144.028 -185.344 27.6382 -111.224 -52.8183 -167.146 PRESSAVG: 135000 -3.45067 -3.08316 1.77911 -3.08314 -8.11277 30.4434 1.77915 30.4434 7.31186 GPRESSAVG: 135000 -3.57662 -2.84091 1.73889 -3.06004 -8.15264 31.0478 1.77739 30.4817 7.59064 TIMING: 135000 CPU: 355.118, 0.00258527/step Wall: 355.118, 0.00258527/step, 7.08436 hours remaining, 204.429688 MB of memory in use. ENERGY: 135000 611.3757 1921.9673 1830.8244 98.9047 -212642.0421 18055.6766 0.0000 0.0000 34524.0812 -155599.2120 298.8776 -190123.2933 -155504.9204 299.3443 -97.3841 -64.4313 563036.9152 -1.4172 -1.3795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136000 31.617 -87.1008 -70.5983 -87.1013 -16.3281 174.994 -70.598 174.994 264.686 GPRESSURE: 136000 -19.4953 -190.306 -119.882 8.40777 13.4818 209.96 -160.577 143.482 370.021 PRESSAVG: 136000 21.4725 -34.6182 -2.67007 -34.6182 2.20636 -10.8448 -2.67004 -10.8448 -15.4289 GPRESSAVG: 136000 21.3179 -34.7131 -2.69433 -34.5357 2.07701 -11.176 -3.11693 -10.7573 -15.2691 TIMING: 136000 CPU: 357.72, 0.00260195/step Wall: 357.72, 0.00260195/step, 7.12936 hours remaining, 204.554688 MB of memory in use. ENERGY: 136000 616.6110 1888.5992 1835.5017 116.2689 -212936.3338 18316.0852 0.0000 0.0000 34556.3577 -155606.9100 299.1570 -190163.2677 -155510.5197 299.4329 93.3251 121.3360 561823.0922 2.7500 2.7086 LDB: ============= START OF LOAD BALANCING ============== 361.743 LDB: ============== END OF LOAD BALANCING =============== 361.743 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 361.745 LDB: ============= START OF LOAD BALANCING ============== 362.003 LDB: Largest compute 5797 load 0.021931 is 18.4% of average load 0.119362 LDB: Average compute 0.001348 is 1.1% of average load 0.119362 LDB: TIME 362.006 LOAD: AVG 0.119362 MAX 0.184113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.969 MB LDB: TIME 362.007 LOAD: AVG 0.119362 MAX 0.184113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.176 MB LDB: TIME 362.007 LOAD: AVG 0.119362 MAX 0.184113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.176 MB LDB: ============== END OF LOAD BALANCING =============== 362.009 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 362.013 PRESSURE: 137000 144.233 -29.1725 131.827 -29.1707 109.783 31.6771 131.827 31.6755 0.0808249 GPRESSURE: 137000 169.93 28.4028 235.482 43.8609 151.301 44.0778 29.5223 -66.6724 36.6245 PRESSAVG: 137000 -26.1196 -12.9894 2.0778 -12.9894 0.225438 -21.6601 2.07779 -21.6601 22.1806 GPRESSAVG: 137000 -26.1025 -13.0645 2.19082 -13.0869 0.415775 -21.9512 2.39893 -21.8268 21.7724 TIMING: 137000 CPU: 360.311, 0.00259146/step Wall: 360.311, 0.00259146/step, 7.09987 hours remaining, 203.460938 MB of memory in use. ENERGY: 137000 661.9851 1870.7614 1805.1209 87.6545 -213117.7182 18355.7747 0.0000 0.0000 34670.2685 -155666.1531 300.1432 -190336.4216 -155566.7198 299.6849 84.6991 119.2854 560831.6009 -1.2379 -1.3048 PRESSURE: 138000 -157.736 102.408 89.7513 102.407 -67.0147 -80.9637 89.7513 -80.9644 221.569 GPRESSURE: 138000 -109.995 64.627 118.686 107.339 7.37349 -94.2213 79.6076 -67.1593 202.659 PRESSAVG: 138000 17.7813 10.7567 -11.9474 10.7567 -28.6449 -19.5141 -11.9474 -19.5141 15.3117 GPRESSAVG: 138000 17.9453 10.9824 -12.2466 10.5316 -28.7199 -19.6701 -11.4898 -19.2262 15.4362 TIMING: 138000 CPU: 362.893, 0.00258199/step Wall: 362.893, 0.00258199/step, 7.07323 hours remaining, 203.460938 MB of memory in use. ENERGY: 138000 624.4414 1897.3015 1834.9367 106.7038 -213066.0508 18117.2487 0.0000 0.0000 34602.1837 -155883.2350 299.5538 -190485.4187 -155786.2986 299.1717 -1.0608 33.3457 562253.7438 1.4827 1.5539 PRESSURE: 139000 105.537 45.9403 -91.281 45.9395 -78.4119 -11.8833 -91.281 -11.884 -131.134 GPRESSURE: 139000 66.1398 -18.5073 -31.7793 -28.7207 -23.445 -8.42596 -123.37 9.22217 -45.177 PRESSAVG: 139000 -15.7057 -0.710083 -2.38657 -0.71011 -6.10082 -0.823384 -2.38657 -0.823381 29.6193 GPRESSAVG: 139000 -15.7712 -1.17815 -2.00892 -0.183798 -6.02814 -0.752965 -2.68397 -1.07207 29.5656 TIMING: 139000 CPU: 365.464, 0.0025707/step Wall: 365.464, 0.0025707/step, 7.04159 hours remaining, 203.460938 MB of memory in use. ENERGY: 139000 630.6990 1874.4358 1819.9987 109.7742 -212860.6158 18103.6402 0.0000 0.0000 34706.3918 -155615.6761 300.4559 -190322.0679 -155520.2865 299.0832 -34.6696 -0.8274 563742.1054 2.6042 2.5887 PRESSURE: 140000 -500.141 51.537 120.333 51.5358 -259.856 -50.2975 120.334 -50.2973 -244.221 GPRESSURE: 140000 -436.263 14.7306 73.2688 63.5412 -174.638 -33.6643 79.4516 -26.3789 -278.795 PRESSAVG: 140000 27.7535 -31.3067 -28.6791 -31.3067 -42.3858 14.4271 -28.6791 14.427 2.12911 GPRESSAVG: 140000 27.9982 -31.1779 -28.699 -31.3564 -42.372 14.4415 -28.5195 14.2997 2.06964 TIMING: 140000 CPU: 368.045, 0.0025808/step Wall: 368.045, 0.0025808/step, 7.06853 hours remaining, 203.460938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140000 652.8574 1860.1772 1837.9787 115.1822 -212647.4505 17600.7135 0.0000 0.0000 34787.1495 -155793.3920 301.1550 -190580.5415 -155700.3512 299.3076 -334.7394 -296.5652 560653.1267 -4.1677 -4.1014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 372.084 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 372.085 LDB: =============== DONE WITH MIGRATION ================ 372.086 LDB: ============= START OF LOAD BALANCING ============== 372.345 LDB: Largest compute 5798 load 0.022572 is 18.9% of average load 0.119353 LDB: Average compute 0.001348 is 1.1% of average load 0.119353 LDB: TIME 372.349 LOAD: AVG 0.119353 MAX 0.183032 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.996 MB LDB: TIME 372.349 LOAD: AVG 0.119353 MAX 0.183032 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.199 MB LDB: TIME 372.349 LOAD: AVG 0.119353 MAX 0.183032 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 372.351 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 372.355 PRESSURE: 141000 -74.2661 63.1437 -77.3794 63.1438 140.699 32.6495 -77.3788 32.6496 -17.7543 GPRESSURE: 141000 -14.1662 29.4399 -53.9909 43.1318 110.275 49.522 -138.509 7.95404 50.3151 PRESSAVG: 141000 12.6263 -7.26082 15.4943 -7.26083 -25.0073 24.6568 15.4943 24.6568 24.3252 GPRESSAVG: 141000 12.672 -7.38903 15.4822 -7.52872 -25.1349 24.694 15.5668 24.3998 24.5226 TIMING: 141000 CPU: 370.656, 0.00261154/step Wall: 370.656, 0.00261154/step, 7.15199 hours remaining, 207.828125 MB of memory in use. ENERGY: 141000 633.1896 1909.3186 1833.8119 102.5562 -212760.1029 18045.2407 0.0000 0.0000 34728.3474 -155507.6386 300.6460 -190235.9860 -155418.9350 299.6503 16.2261 48.8078 561374.0030 3.9814 4.0199 PRESSURE: 142000 -163.553 -217.297 -176.544 -217.296 -29.4325 -30.5551 -176.542 -30.5541 -35.4059 GPRESSURE: 142000 -138.868 -202.22 -148.548 -116.778 -4.51782 -58.0747 -224.522 -32.706 16.7425 PRESSAVG: 142000 5.5548 18.2169 -33.6087 18.2169 -1.48764 24.0884 -33.6087 24.0884 8.11961 GPRESSAVG: 142000 5.13356 18.3858 -33.7158 18.5317 -1.15849 23.6105 -33.8974 24.7008 8.06547 TIMING: 142000 CPU: 373.235, 0.00257941/step Wall: 373.235, 0.00257941/step, 7.06327 hours remaining, 207.898438 MB of memory in use. ENERGY: 142000 650.3303 1921.6841 1818.5583 117.8734 -212571.4071 18102.3783 0.0000 0.0000 34491.6198 -155468.9630 298.5966 -189960.5829 -155371.3435 300.3174 -76.1304 -42.2145 563381.7842 4.0623 4.0135 PRESSURE: 143000 -177.926 23.5262 -58.2859 23.5279 -62.0128 34.4417 -58.2849 34.4419 228.726 GPRESSURE: 143000 -152.114 98.7901 -125.692 -48.7546 -3.06884 10.407 -52.9343 -9.3888 248.336 PRESSAVG: 143000 -21.8968 -33.5027 -13.8349 -33.5027 13.2263 33.097 -13.8349 33.097 -13.486 GPRESSAVG: 143000 -21.9419 -33.8655 -14.1471 -33.8919 13.1734 33.3919 -13.3625 33.1319 -13.527 TIMING: 143000 CPU: 375.82, 0.00258488/step Wall: 375.82, 0.00258488/step, 7.07755 hours remaining, 207.898438 MB of memory in use. ENERGY: 143000 628.5228 1823.1349 1843.3191 105.1050 -212784.2080 18025.3971 0.0000 0.0000 34664.8618 -155693.8672 300.0964 -190358.7291 -155599.6356 300.0147 -3.7376 31.0510 563396.6172 -7.3855 -7.4318 PRESSURE: 144000 291.872 41.6557 45.1092 41.6536 410.016 76.3423 45.1091 76.3423 -169.562 GPRESSURE: 144000 299.001 71.8203 87.5775 -8.70406 432.894 105.359 34.2941 40.6313 -108.528 PRESSAVG: 144000 -14.295 -9.32172 -7.26153 -9.32174 56.9651 -35.9444 -7.26153 -35.9444 -44.9641 GPRESSAVG: 144000 -13.9149 -9.38724 -7.43219 -9.00466 56.7629 -35.9973 -7.88812 -36.2593 -45.111 TIMING: 144000 CPU: 378.404, 0.00258409/step Wall: 378.404, 0.00258409/step, 7.07467 hours remaining, 207.898438 MB of memory in use. ENERGY: 144000 624.3735 1928.0288 1821.9305 105.8521 -212806.3698 18306.7318 0.0000 0.0000 34215.2460 -155804.2071 296.2040 -190019.4531 -155717.6074 298.5237 177.4420 207.7887 562438.2835 -0.7647 -0.7543 LDB: ============= START OF LOAD BALANCING ============== 382.431 LDB: ============== END OF LOAD BALANCING =============== 382.431 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 382.433 LDB: ============= START OF LOAD BALANCING ============== 382.691 LDB: Largest compute 5798 load 0.022706 is 19.0% of average load 0.119277 LDB: Average compute 0.001354 is 1.1% of average load 0.119277 LDB: TIME 382.694 LOAD: AVG 0.119277 MAX 0.183479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.164 MB LDB: TIME 382.695 LOAD: AVG 0.119277 MAX 0.183479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.367 MB LDB: TIME 382.695 LOAD: AVG 0.119277 MAX 0.183479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.367 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 382.697 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 382.701 PRESSURE: 145000 48.5106 -57.3117 -90.0957 -57.3121 8.07669 24.1587 -90.0963 24.1594 -190.64 GPRESSURE: 145000 64.3259 -8.57279 -20.1322 -143.104 43.4387 69.0299 -137.575 -42.7622 -147.46 PRESSAVG: 145000 30.5747 2.66008 -10.1669 2.6601 2.92098 -16.212 -10.1669 -16.2119 -8.40105 GPRESSAVG: 145000 30.3121 2.8202 -9.99178 2.54961 2.83477 -16.0182 -10.2558 -16.2054 -8.19081 TIMING: 145000 CPU: 380.998, 0.00259353/step Wall: 380.998, 0.00259353/step, 7.0998 hours remaining, 206.160156 MB of memory in use. ENERGY: 145000 632.9245 1896.5224 1839.2700 110.7552 -212886.2341 18055.8833 0.0000 0.0000 34613.0481 -155737.8305 299.6478 -190350.8786 -155642.8496 298.8309 -44.6842 -13.2319 561889.7438 8.3649 8.3187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 146000 -171.987 82.3222 68.9334 82.3221 -84.856 -10.3151 68.9338 -10.315 -179.836 GPRESSURE: 146000 -147.69 35.8848 86.0457 128.9 3.509 -80.379 99.9186 20.0745 -201.792 PRESSAVG: 146000 -0.491713 4.10759 -14.0109 4.10763 31.9233 6.66756 -14.0109 6.66757 -21.1027 GPRESSAVG: 146000 -0.375247 3.40287 -14.226 4.40316 32.084 6.29126 -13.623 6.61563 -21.2342 TIMING: 146000 CPU: 383.687, 0.00268946/step Wall: 383.687, 0.00268946/step, 7.36165 hours remaining, 206.488281 MB of memory in use. ENERGY: 146000 604.3450 1947.1091 1811.3184 111.2392 -213145.7202 18071.9441 0.0000 0.0000 34562.4066 -156037.3578 299.2094 -190599.7644 -155941.0377 299.1641 -145.5596 -115.3244 563898.8008 3.4430 3.4915 PRESSURE: 147000 -163.137 -67.6341 -32.2278 -67.6334 -90.8005 149.531 -32.2272 149.532 -222.315 GPRESSURE: 147000 -161.298 -97.7498 -57.1854 -78.9812 -30.5354 22.159 44.3103 212.31 -177.485 PRESSAVG: 147000 -7.47025 -0.586592 17.2241 -0.58661 13.7564 35.6857 17.224 35.6857 0.0937383 GPRESSAVG: 147000 -7.66955 -0.00127207 17.5494 -0.76803 13.8301 35.7121 17.1324 36.0005 0.078564 TIMING: 147000 CPU: 386.274, 0.00258697/step Wall: 386.274, 0.00258697/step, 7.0804 hours remaining, 206.488281 MB of memory in use. ENERGY: 147000 627.0940 1889.2711 1844.8262 110.0539 -212953.6531 17935.5563 0.0000 0.0000 34437.2534 -156109.5981 298.1259 -190546.8515 -156015.9848 298.3559 -158.7510 -123.1062 562050.1855 2.1266 2.0797 PRESSURE: 148000 -181.421 22.7683 -158.247 22.7684 -190.74 127.357 -158.247 127.356 -142.354 GPRESSURE: 148000 -171.714 94.2778 -160.762 -32.8735 -162.425 234.207 -178.249 52.4062 -86.2803 PRESSAVG: 148000 -20.3963 -27.1363 -33.1046 -27.1363 34.2306 28.5762 -33.1046 28.5762 -17.3117 GPRESSAVG: 148000 -20.3841 -27.7385 -33.1122 -27.1156 33.9929 28.6814 -33.1151 28.1392 -17.1964 TIMING: 148000 CPU: 388.857, 0.00258273/step Wall: 388.857, 0.00258273/step, 7.06807 hours remaining, 206.488281 MB of memory in use. ENERGY: 148000 650.3177 1829.0748 1837.4980 112.3369 -212617.2551 18027.9506 0.0000 0.0000 34326.9078 -155833.1694 297.1707 -190160.0771 -155744.3415 298.1267 -171.5048 -140.1396 563813.8946 -1.1591 -1.1959 LDB: ============= START OF LOAD BALANCING ============== 392.883 LDB: ============== END OF LOAD BALANCING =============== 392.883 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 392.884 LDB: ============= START OF LOAD BALANCING ============== 393.144 LDB: Largest compute 5798 load 0.022775 is 19.1% of average load 0.119403 LDB: Average compute 0.001361 is 1.1% of average load 0.119403 LDB: TIME 393.148 LOAD: AVG 0.119403 MAX 0.182501 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.008 MB LDB: TIME 393.148 LOAD: AVG 0.119403 MAX 0.182501 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.008 MB LDB: TIME 393.148 LOAD: AVG 0.119403 MAX 0.182501 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 393.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 393.155 PRESSURE: 149000 -11.6578 37.6845 62.5724 37.6839 147.768 -67.6546 62.5721 -67.6539 -259.212 GPRESSURE: 149000 70.9987 26.2445 100.366 20.6925 132.212 -88.695 18.7201 -26.9527 -223.149 PRESSAVG: 149000 4.29728 -5.0366 8.12772 -5.03661 17.0841 -12.0134 8.12772 -12.0134 -11.41 GPRESSAVG: 149000 4.32868 -4.90583 7.95184 -5.18978 17.1373 -11.9624 8.49486 -12.1959 -11.5929 TIMING: 149000 CPU: 391.465, 0.00260819/step Wall: 391.465, 0.00260819/step, 7.13703 hours remaining, 205.511719 MB of memory in use. ENERGY: 149000 602.3512 1853.8340 1819.3561 112.2213 -212587.7099 18099.4291 0.0000 0.0000 34338.8643 -155761.6540 297.2742 -190100.5182 -155669.2742 298.9209 -41.0340 -6.6460 562644.0392 3.3238 3.2910 PRESSURE: 150000 -281.157 -126.187 -53.5885 -126.187 163.793 -40.373 -53.5878 -40.3714 0.783702 GPRESSURE: 150000 -202.744 -187.562 -137.648 -127.004 144.198 9.92555 -32.1332 -25.6354 46.1178 PRESSAVG: 150000 -5.15529 -6.85945 -30.5633 -6.85945 -3.81032 -11.2708 -30.5633 -11.2708 12.1077 GPRESSAVG: 150000 -4.97267 -6.82914 -30.2417 -6.74475 -3.90593 -11.0597 -30.7232 -11.1056 11.8629 TIMING: 150000 CPU: 394.047, 0.0025819/step Wall: 394.047, 0.0025819/step, 7.06438 hours remaining, 205.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150000 615.6146 1897.6639 1825.5592 123.2965 -212849.5856 18067.2179 0.0000 0.0000 34499.9878 -155820.2456 298.6690 -190320.2334 -155722.9044 299.1313 -38.8600 -4.1428 562683.1658 1.0474 0.9948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151000 -154.822 -89.4189 -34.3562 -89.4196 -46.2553 35.1397 -34.3552 35.1392 128.767 GPRESSURE: 151000 -71.7368 -57.2706 -24.0754 -166.27 -12.2224 -54.2543 -29.7646 84.9863 111.37 PRESSAVG: 151000 -25.355 10.2049 -28.3187 10.2049 22.6147 5.95973 -28.3187 5.95978 16.2782 GPRESSAVG: 151000 -25.418 10.3889 -28.4476 9.77422 22.5666 5.712 -28.1935 5.75438 16.4732 TIMING: 151000 CPU: 396.647, 0.00260025/step Wall: 396.647, 0.00260025/step, 7.11386 hours remaining, 205.636719 MB of memory in use. ENERGY: 151000 633.7504 1881.8290 1821.9509 110.7300 -212687.4770 18065.6190 0.0000 0.0000 34370.4779 -155803.1197 297.5479 -190173.5976 -155712.6678 298.8549 -24.1036 9.1368 562898.8326 4.5126 4.5406 PRESSURE: 152000 61.4692 -39.7852 -44.4863 -39.7848 199.496 105.614 -44.4868 105.614 42.0142 GPRESSURE: 152000 132.087 -92.9521 -32.6603 -19.0381 243.549 78.0137 -22.3541 138.306 43.3256 PRESSAVG: 152000 -5.79101 -7.36592 -23.6166 -7.36594 -8.96389 -11.5629 -23.6166 -11.563 14.08 GPRESSAVG: 152000 -5.61276 -7.30315 -23.6166 -7.10189 -8.92432 -11.2709 -23.6459 -11.5531 13.8815 TIMING: 152000 CPU: 399.238, 0.00259013/step Wall: 399.238, 0.00259013/step, 7.08543 hours remaining, 205.636719 MB of memory in use. ENERGY: 152000 655.9489 1875.0236 1836.9706 113.8024 -212759.7008 18152.9827 0.0000 0.0000 34537.1844 -155587.7882 298.9911 -190124.9726 -155494.8173 299.6373 100.9932 139.6540 561386.4011 -0.2250 -0.2185 LDB: ============= START OF LOAD BALANCING ============== 403.273 LDB: ============== END OF LOAD BALANCING =============== 403.273 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 403.275 LDB: ============= START OF LOAD BALANCING ============== 403.536 LDB: Largest compute 5798 load 0.023251 is 19.5% of average load 0.119332 LDB: Average compute 0.001355 is 1.1% of average load 0.119332 LDB: TIME 403.54 LOAD: AVG 0.119332 MAX 0.181902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.176 MB LDB: TIME 403.54 LOAD: AVG 0.119332 MAX 0.181902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.379 MB LDB: TIME 403.54 LOAD: AVG 0.119332 MAX 0.181902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.379 MB LDB: ============== END OF LOAD BALANCING =============== 403.542 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 403.546 PRESSURE: 153000 70.3044 -70.2035 229.293 -70.2026 234.073 -45.6758 229.294 -45.6758 -170.49 GPRESSURE: 153000 103.439 -80.6441 202.31 0.0295325 256.425 -44.4804 179.088 15.7119 -129.639 PRESSAVG: 153000 34.9128 -0.880986 -15.913 -0.881053 -0.0924903 -1.08224 -15.913 -1.0822 -38.8358 GPRESSAVG: 153000 34.7909 -0.862799 -15.9017 -0.762824 -0.144786 -1.41867 -16.0664 -0.66956 -38.7185 TIMING: 153000 CPU: 401.867, 0.00262964/step Wall: 401.867, 0.00262964/step, 7.19279 hours remaining, 205.824219 MB of memory in use. ENERGY: 153000 623.3747 1939.2586 1836.9410 105.5682 -213005.9345 18171.6550 0.0000 0.0000 34892.3951 -155436.7421 302.0661 -190329.1371 -155347.2234 299.9154 44.6294 76.7417 560671.5373 -1.3385 -1.3575 PRESSURE: 154000 90.4202 -36.8766 43.1171 -36.8761 38.8293 147.152 43.1166 147.15 -94.3841 GPRESSURE: 154000 156.603 -55.3466 64.9879 -72.5171 28.5738 134.315 25.2997 198.845 -52.7694 PRESSAVG: 154000 -16.1695 11.1992 -25.824 11.1992 21.061 7.84338 -25.824 7.84344 -8.58028 GPRESSAVG: 154000 -16.1719 11.3444 -26.1733 10.7587 21.1193 7.94577 -25.6385 7.61937 -8.72928 TIMING: 154000 CPU: 404.468, 0.00260084/step Wall: 404.468, 0.00260084/step, 7.1133 hours remaining, 206.027344 MB of memory in use. ENERGY: 154000 635.3326 1855.6545 1848.9353 117.5721 -213046.3954 18306.6266 0.0000 0.0000 34638.1905 -155644.0838 299.8655 -190282.2743 -155544.2025 299.9781 11.6218 44.1357 562083.4004 -1.2296 -1.2606 PRESSURE: 155000 173.429 108.557 -13.2014 108.557 74.2573 -136.861 -13.2003 -136.86 -32.4702 GPRESSURE: 155000 188.033 170.843 101.419 127.783 140.193 -219.347 8.38209 -101.239 -30.8052 PRESSAVG: 155000 -1.1477 31.0227 9.60427 31.0227 -5.51774 14.8327 9.60431 14.8327 2.01914 GPRESSAVG: 155000 -1.05949 30.762 9.94803 31.2059 -5.487 14.9549 9.50592 14.4931 2.09902 TIMING: 155000 CPU: 407.057, 0.00258889/step Wall: 407.057, 0.00258889/step, 7.0799 hours remaining, 206.027344 MB of memory in use. ENERGY: 155000 605.3418 1898.2811 1831.2434 107.5521 -212785.8168 18261.2211 0.0000 0.0000 34430.5776 -155651.5997 298.0682 -190082.1773 -155562.0467 299.8387 71.7388 99.1403 561863.3720 -1.5488 -1.4825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 156000 -54.9982 -128.977 103.257 -128.978 -7.73941 69.1659 103.258 69.1662 275.171 GPRESSURE: 156000 -19.6864 -97.4873 140.156 -212.908 59.7004 109.398 209.622 22.8476 279.616 PRESSAVG: 156000 -19.9178 -11.1307 -3.13179 -11.1307 4.65366 11.1998 -3.13181 11.1998 15.5742 GPRESSAVG: 156000 -19.7588 -11.0957 -3.23143 -11.4075 4.4197 11.4928 -2.92315 11.2084 15.8428 TIMING: 156000 CPU: 409.651, 0.00259401/step Wall: 409.651, 0.00259401/step, 7.09318 hours remaining, 206.152344 MB of memory in use. ENERGY: 156000 627.7783 1901.3208 1852.3077 114.1934 -213105.0849 18291.7597 0.0000 0.0000 34750.0401 -155567.6849 300.8338 -190317.7250 -155480.0255 299.7995 70.8110 106.5433 561773.4103 0.1033 0.1679 LDB: ============= START OF LOAD BALANCING ============== 413.675 LDB: ============== END OF LOAD BALANCING =============== 413.676 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 413.677 LDB: ============= START OF LOAD BALANCING ============== 413.938 LDB: Largest compute 5798 load 0.022747 is 19.1% of average load 0.119283 LDB: Average compute 0.001360 is 1.1% of average load 0.119283 LDB: TIME 413.942 LOAD: AVG 0.119283 MAX 0.180278 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.742 MB LDB: TIME 413.942 LOAD: AVG 0.119283 MAX 0.180278 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.762 MB LDB: TIME 413.942 LOAD: AVG 0.119283 MAX 0.180278 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 413.944 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 413.948 PRESSURE: 157000 160.47 36.6602 -69.335 36.659 122.073 -69.0511 -69.3362 -69.0506 -29.2774 GPRESSURE: 157000 228.21 17.155 -17.5007 54.5943 123.471 -90.5011 -52.5625 -138.369 11.8995 PRESSAVG: 157000 25.7177 -40.853 -46.7587 -40.853 -48.3764 -13.5164 -46.7588 -13.5164 21.0274 GPRESSAVG: 157000 25.9757 -40.5001 -46.6252 -41.152 -48.5563 -14.0901 -46.9798 -13.4634 20.8281 TIMING: 157000 CPU: 412.247, 0.00259603/step Wall: 412.247, 0.00259603/step, 7.09797 hours remaining, 205.253906 MB of memory in use. ENERGY: 157000 611.8137 1857.0965 1825.1377 116.6884 -213310.0285 18348.2427 0.0000 0.0000 34346.2906 -156204.7590 297.3385 -190551.0497 -156112.9574 298.7920 84.4219 121.1938 561427.5772 -0.5438 -0.5842 PRESSURE: 158000 -53.416 -100.569 -7.70972 -100.569 2.88884 139.968 -7.71037 139.969 16.8831 GPRESSURE: 158000 -76.963 -101.772 39.4761 -108.982 10.301 104.671 -39.5757 113.487 125.379 PRESSAVG: 158000 -10.6874 5.08612 -4.38091 5.08611 7.77449 -7.11265 -4.3809 -7.11262 14.4794 GPRESSAVG: 158000 -10.8382 4.4245 -4.42343 5.80477 7.84886 -6.93967 -4.43157 -7.34248 14.6503 TIMING: 158000 CPU: 414.829, 0.00258168/step Wall: 414.829, 0.00258168/step, 7.05803 hours remaining, 205.457031 MB of memory in use. ENERGY: 158000 604.9034 1863.5042 1808.1747 108.8731 -213052.0307 18125.7848 0.0000 0.0000 34694.5545 -155846.2361 300.3534 -190540.7905 -155748.9874 298.4929 -11.2147 19.5724 562106.4007 3.8555 3.8870 PRESSURE: 159000 364.929 -37.7777 39.7527 -37.7791 -186.344 -38.59 39.7512 -38.5905 -37.9363 GPRESSURE: 159000 387.884 -47.3172 25.862 -77.6419 -157.895 43.4589 42.9917 -146.599 13.0268 PRESSAVG: 159000 -17.3097 -2.97338 -14.5183 -2.9734 -8.74338 -47.5141 -14.5183 -47.5141 18.9401 GPRESSAVG: 159000 -17.2754 -2.82626 -14.9468 -3.18833 -8.62918 -47.7811 -13.9894 -47.4981 18.7748 TIMING: 159000 CPU: 417.427, 0.00259801/step Wall: 417.427, 0.00259801/step, 7.10195 hours remaining, 205.457031 MB of memory in use. ENERGY: 159000 641.2645 1909.6284 1861.5231 120.1118 -213278.6406 18288.6150 0.0000 0.0000 34295.8044 -156161.6934 296.9014 -190457.4978 -156064.1000 298.2400 46.8830 81.0054 561098.2957 -2.3710 -2.3766 PRESSURE: 160000 91.7304 -177.716 -76.622 -177.714 -35.2527 -160.076 -76.6217 -160.076 130.921 GPRESSURE: 160000 134.033 -141.066 -77.4146 -116.357 -20.8073 -117.384 -113.063 -149.063 180.241 PRESSAVG: 160000 -24.9744 -35.7094 -0.367623 -35.7094 8.82575 9.48345 -0.367633 9.48345 -3.82257 GPRESSAVG: 160000 -24.7402 -35.4992 -0.402578 -35.3759 8.74912 9.98411 -0.769601 9.372 -3.9636 TIMING: 160000 CPU: 420.026, 0.00259928/step Wall: 420.026, 0.00259928/step, 7.10471 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160000 669.7720 1929.7508 1823.2018 113.2399 -213597.2082 18462.0175 0.0000 0.0000 34499.9539 -156099.2722 298.6688 -190599.2262 -155998.5319 298.6931 62.4663 97.8222 561434.4148 -6.6571 -6.6516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 424.109 LDB: ============== END OF LOAD BALANCING =============== 424.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 424.111 LDB: ============= START OF LOAD BALANCING ============== 424.372 LDB: Largest compute 5798 load 0.021926 is 18.4% of average load 0.119290 LDB: Average compute 0.001359 is 1.1% of average load 0.119290 LDB: TIME 424.376 LOAD: AVG 0.11929 MAX 0.18206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.609 MB LDB: TIME 424.376 LOAD: AVG 0.11929 MAX 0.18206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.812 MB LDB: TIME 424.376 LOAD: AVG 0.11929 MAX 0.18206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.812 MB LDB: ============== END OF LOAD BALANCING =============== 424.378 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 424.383 PRESSURE: 161000 -192.839 35.2534 -44.6217 35.2542 -49.9902 -57.9237 -44.6214 -57.9232 69.7082 GPRESSURE: 161000 -166.033 40.6503 -63.2364 132.139 -25.5382 -72.6286 7.15891 -42.4477 138.812 PRESSAVG: 161000 37.8031 -16.4355 -15.2147 -16.4355 -0.767123 15.2225 -15.2147 15.2225 -44.1357 GPRESSAVG: 161000 37.7559 -16.241 -14.9194 -16.6701 -0.566148 15.0428 -15.0064 15.3083 -44.1544 TIMING: 161000 CPU: 422.689, 0.00266258/step Wall: 422.689, 0.00266258/step, 7.27698 hours remaining, 203.460938 MB of memory in use. ENERGY: 161000 678.7114 1910.6508 1833.7088 110.7493 -212819.7973 18257.9628 0.0000 0.0000 34602.4334 -155425.5808 299.5559 -190028.0142 -155326.7626 299.1496 -57.7070 -17.5863 564409.6999 -2.3666 -2.3215 PRESSURE: 162000 17.0618 -29.6776 99.9092 -29.6776 -22.9571 -54.2032 99.9084 -54.2033 -95.3469 GPRESSURE: 162000 31.9486 -51.2317 93.5831 -9.6581 13.9811 -7.06607 126.106 -61.488 -53.8343 PRESSAVG: 162000 9.6612 -39.4886 20.0084 -39.4886 -2.11097 18.5616 20.0084 18.5616 1.5059 GPRESSAVG: 162000 9.62494 -39.3374 20.0198 -39.6421 -2.33083 18.359 19.6078 18.615 1.53141 TIMING: 162000 CPU: 425.265, 0.00257642/step Wall: 425.265, 0.00257642/step, 7.04077 hours remaining, 203.460938 MB of memory in use. ENERGY: 162000 695.1307 1930.5379 1825.2307 110.8836 -213130.8309 18388.1757 0.0000 0.0000 34760.4994 -155420.3729 300.9243 -190180.8723 -155325.5989 300.0808 -33.7474 -2.6349 563157.7997 3.0187 2.9418 PRESSURE: 163000 -208.968 11.6934 -21.3221 11.6933 -38.3282 -2.05012 -21.3223 -2.04995 -157.734 GPRESSURE: 163000 -175.712 74.5803 2.72518 -67.3877 24.3218 -41.1964 -95.2082 -120.412 -136.729 PRESSAVG: 163000 -22.6357 -18.3466 -21.9093 -18.3466 9.73074 5.39138 -21.9093 5.39137 8.39859 GPRESSAVG: 163000 -22.6259 -17.9956 -21.5933 -18.3504 9.73402 5.50806 -22.0916 4.8401 8.34405 TIMING: 163000 CPU: 427.846, 0.0025812/step Wall: 427.846, 0.0025812/step, 7.05314 hours remaining, 203.460938 MB of memory in use. ENERGY: 163000 613.9018 1933.7829 1814.4908 112.4647 -213244.2555 18251.9578 0.0000 0.0000 34979.3578 -155538.2997 302.8190 -190517.6575 -155439.0961 299.9975 -135.0099 -96.0396 564299.4563 -1.5021 -1.5159 PRESSURE: 164000 -161.137 0.945702 -74.5638 0.944799 125.704 92.2585 -74.5629 92.2598 285.505 GPRESSURE: 164000 -143.865 51.2689 -226.719 27.7771 173.015 76.3422 8.85167 105.056 314.949 PRESSAVG: 164000 13.6452 10.2109 30.0008 10.2109 28.2758 13.3446 30.0008 13.3446 -30.4692 GPRESSAVG: 164000 13.5318 9.45814 29.5541 10.4471 28.1708 13.0595 30.121 13.1819 -30.4472 TIMING: 164000 CPU: 430.448, 0.00260217/step Wall: 430.448, 0.00260217/step, 7.1097 hours remaining, 203.460938 MB of memory in use. ENERGY: 164000 625.1279 1854.5174 1813.4348 96.3468 -212738.8251 18282.1864 0.0000 0.0000 34629.9141 -155437.2977 299.7938 -190067.2118 -155340.6645 299.8586 83.3574 114.6998 561303.1504 3.8173 3.7518 LDB: ============= START OF LOAD BALANCING ============== 434.472 LDB: ============== END OF LOAD BALANCING =============== 434.472 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 434.474 LDB: ============= START OF LOAD BALANCING ============== 434.731 LDB: Largest compute 5798 load 0.023079 is 19.3% of average load 0.119347 LDB: Average compute 0.001357 is 1.1% of average load 0.119347 LDB: TIME 434.735 LOAD: AVG 0.119347 MAX 0.180036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.484 MB LDB: TIME 434.735 LOAD: AVG 0.119347 MAX 0.180036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.559 MB LDB: TIME 434.735 LOAD: AVG 0.119347 MAX 0.180036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.559 MB LDB: ============== END OF LOAD BALANCING =============== 434.737 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 434.742 PRESSURE: 165000 -69.8389 -5.38873 48.2101 -5.38904 -15.6088 33.3498 48.2093 33.3503 -207.993 GPRESSURE: 165000 -81.475 53.1905 43.3753 -49.6529 43.6843 33.1961 17.6531 37.5706 -157.019 PRESSAVG: 165000 -10.2753 26.2692 7.18175 26.2692 34.9561 11.9767 7.18171 11.9766 -13.6964 GPRESSAVG: 165000 -10.2779 26.7205 7.3993 25.6814 34.7117 12.4255 7.37063 12.1647 -13.6704 TIMING: 165000 CPU: 433.043, 0.00259427/step Wall: 433.043, 0.00259427/step, 7.08739 hours remaining, 204.800781 MB of memory in use. ENERGY: 165000 650.6128 1898.0839 1816.7390 108.5357 -212581.7355 18151.9382 0.0000 0.0000 34596.3963 -155359.4296 299.5037 -189955.8259 -155257.9637 300.1212 -97.8137 -64.9367 562521.7874 3.6615 3.5878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 166000 -496.704 -75.4472 138.703 -75.4461 42.7562 -88.0847 138.703 -88.0863 -237.54 GPRESSURE: 166000 -424.5 -109.818 151.642 -6.8274 28.4433 -96.4974 66.5434 -43.1651 -203.037 PRESSAVG: 166000 -20.2909 -9.68316 -6.01979 -9.68317 19.4282 -13.4327 -6.01979 -13.4327 2.23688 GPRESSAVG: 166000 -20.2201 -9.58567 -6.14374 -9.51302 19.5805 -13.3665 -6.33791 -13.5006 2.11091 TIMING: 166000 CPU: 435.672, 0.00262898/step Wall: 435.672, 0.00262898/step, 7.1815 hours remaining, 205.070312 MB of memory in use. ENERGY: 166000 626.3095 1938.1940 1839.1762 123.4188 -212392.8481 17788.1982 0.0000 0.0000 34590.2682 -155487.2830 299.4506 -190077.5512 -155389.1312 300.0598 -230.4959 -199.6980 563384.8207 0.4581 0.4904 PRESSURE: 167000 -14.5466 39.0106 -61.5737 39.0106 -268.103 183.237 -61.5719 183.236 -110.979 GPRESSURE: 167000 -4.08116 146.243 -57.1746 105.834 -262.748 186.964 -25.436 228.427 -40.3741 PRESSAVG: 167000 -0.980101 -15.9376 3.58465 -15.9376 -17.9052 14.069 3.58467 14.069 35.5497 GPRESSAVG: 167000 -1.06763 -15.7546 3.58523 -16.2236 -17.6464 13.8937 3.62844 14.4532 35.7287 TIMING: 167000 CPU: 438.249, 0.00257775/step Wall: 438.249, 0.00257775/step, 7.04085 hours remaining, 205.070312 MB of memory in use. ENERGY: 167000 611.4205 1874.7734 1847.9046 104.3850 -212706.4193 17865.9138 0.0000 0.0000 34712.7484 -155689.2736 300.5109 -190402.0220 -155593.9715 299.2322 -131.2097 -102.4011 561989.9359 5.5548 5.6715 PRESSURE: 168000 -197.194 -29.7506 53.472 -29.7513 12.326 -86.0375 53.4722 -86.0395 -25.7559 GPRESSURE: 168000 -175.316 -150.05 30.5437 8.37991 101.222 -160.32 -48.0095 39.7368 -41.0713 PRESSAVG: 168000 -2.49351 0.858797 11.1961 0.858817 -6.11702 -30.1314 11.1961 -30.1313 9.35791 GPRESSAVG: 168000 -2.45474 0.690255 11.0207 1.30754 -6.36665 -30.1386 11.0177 -30.3975 9.42584 TIMING: 168000 CPU: 440.841, 0.00259131/step Wall: 440.841, 0.00259131/step, 7.07714 hours remaining, 205.070312 MB of memory in use. ENERGY: 168000 635.8200 1864.1121 1827.1432 112.1231 -212470.6742 17888.4896 0.0000 0.0000 34350.2725 -155792.7137 297.3729 -190142.9862 -155702.8736 299.9162 -70.2079 -38.3884 562165.4297 0.2491 0.2015 LDB: ============= START OF LOAD BALANCING ============== 444.865 LDB: ============== END OF LOAD BALANCING =============== 444.865 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 444.867 LDB: ============= START OF LOAD BALANCING ============== 445.127 LDB: Largest compute 5798 load 0.022656 is 19.0% of average load 0.119311 LDB: Average compute 0.001362 is 1.1% of average load 0.119311 LDB: TIME 445.13 LOAD: AVG 0.119311 MAX 0.183948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.742 MB LDB: TIME 445.131 LOAD: AVG 0.119311 MAX 0.183948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.816 MB LDB: TIME 445.131 LOAD: AVG 0.119311 MAX 0.183948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.816 MB LDB: ============== END OF LOAD BALANCING =============== 445.133 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 445.137 PRESSURE: 169000 161.617 -133.462 -62.0093 -133.463 98.4979 -55.7444 -62.0103 -55.7443 127.398 GPRESSURE: 169000 209.702 -139.58 -164.677 -109.559 148.179 -82.9798 39.525 20.3125 124.38 PRESSAVG: 169000 -36.7095 -13.2907 -13.205 -13.2907 39.752 15.888 -13.205 15.888 7.98344 GPRESSAVG: 169000 -36.5406 -13.6369 -12.8342 -13.1651 39.899 15.6861 -13.1605 16.1103 7.66032 TIMING: 169000 CPU: 443.437, 0.00259678/step Wall: 443.437, 0.00259678/step, 7.09136 hours remaining, 203.769531 MB of memory in use. ENERGY: 169000 671.9250 1935.0195 1831.1013 98.0911 -213080.7214 18467.9604 0.0000 0.0000 34202.6779 -155873.9462 296.0952 -190076.6241 -155780.0417 299.3376 129.1708 160.7535 563068.9240 3.6753 3.6729 PRESSURE: 170000 -201.279 -54.531 67.7994 -54.5306 25.5322 120.51 67.8001 120.511 141.837 GPRESSURE: 170000 -192.048 -55.213 30.0581 -23.0779 93.6939 153.812 62.3058 120.547 160.986 PRESSAVG: 170000 -20.9647 22.254 1.99381 22.254 2.96599 -35.9349 1.99382 -35.9349 22.7271 GPRESSAVG: 170000 -21.4476 22.3911 1.92494 22.2215 3.08419 -36.084 1.65965 -35.7846 23.0071 TIMING: 170000 CPU: 446.031, 0.00259397/step Wall: 446.031, 0.00259397/step, 7.08299 hours remaining, 203.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170000 618.0973 1866.6998 1845.5883 112.9751 -213072.7385 18230.4844 0.0000 0.0000 34606.1500 -155792.7437 299.5881 -190398.8937 -155706.6240 298.5909 -11.3035 20.8773 560353.3582 1.5761 1.5479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171000 48.9143 -67.6092 28.0097 -67.6093 -8.28673 -94.5719 28.0089 -94.5733 -105.171 GPRESSURE: 171000 24.1966 -60.3739 28.9321 -49.2997 25.0832 -92.2579 86.2393 -115.86 -11.0677 PRESSAVG: 171000 -16.2635 -16.2936 8.70419 -16.2936 7.42583 -8.74662 8.7042 -8.74662 18.8711 GPRESSAVG: 171000 -15.9452 -15.9184 8.4555 -16.1189 7.35572 -7.96364 9.22041 -9.59133 18.6624 TIMING: 171000 CPU: 448.629, 0.00259779/step Wall: 448.629, 0.00259779/step, 7.09268 hours remaining, 203.894531 MB of memory in use. ENERGY: 171000 596.7047 1894.7255 1860.3438 103.5639 -212652.5890 18088.7628 0.0000 0.0000 34624.5232 -155483.9651 299.7472 -190108.4883 -155386.7124 299.3972 -21.5146 12.7374 561933.2864 3.3445 3.3576 PRESSURE: 172000 -268.59 133.368 -78.2409 133.368 -5.02882 -23.9232 -78.2405 -23.9231 -200.035 GPRESSURE: 172000 -249.938 115.344 -92.3863 96.114 21.8261 -19.6425 -30.8722 -43.3103 -151.844 PRESSAVG: 172000 13.4861 19.854 17.7278 19.854 -13.6547 -34.3017 17.7278 -34.3017 -10.0632 GPRESSAVG: 172000 13.3736 19.4478 18.0843 20.1251 -13.7672 -34.955 17.3086 -34.2528 -9.96917 TIMING: 172000 CPU: 451.219, 0.00258932/step Wall: 451.219, 0.00258932/step, 7.06885 hours remaining, 203.894531 MB of memory in use. ENERGY: 172000 674.2095 1861.7679 1855.3866 94.5939 -212723.2846 17950.7765 0.0000 0.0000 34631.7324 -155654.8177 299.8096 -190286.5501 -155554.8690 299.8507 -157.8846 -126.6521 562446.1885 -3.4106 -3.4542 LDB: ============= START OF LOAD BALANCING ============== 455.247 LDB: ============== END OF LOAD BALANCING =============== 455.247 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 455.249 LDB: ============= START OF LOAD BALANCING ============== 455.508 LDB: Largest compute 5798 load 0.023562 is 19.8% of average load 0.119206 LDB: Average compute 0.001354 is 1.1% of average load 0.119206 LDB: TIME 455.512 LOAD: AVG 0.119206 MAX 0.181826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.77 MB LDB: TIME 455.512 LOAD: AVG 0.119206 MAX 0.181826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.77 MB LDB: TIME 455.512 LOAD: AVG 0.119206 MAX 0.181826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.77 MB LDB: ============== END OF LOAD BALANCING =============== 455.514 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 455.518 PRESSURE: 173000 -270.943 61.3303 -27.9067 61.3292 -185.112 6.96327 -27.9078 6.96279 -201.905 GPRESSURE: 173000 -262.311 49.4029 -9.86555 72.1538 -165.609 44.7538 -70.4704 5.67068 -143.608 PRESSAVG: 173000 5.95394 -7.33975 -3.17724 -7.33977 -11.2292 -16.08 -3.17721 -16.08 19.4476 GPRESSAVG: 173000 5.88185 -7.0126 -3.58411 -7.79676 -11.2134 -15.4657 -2.98697 -15.9454 19.514 TIMING: 173000 CPU: 453.827, 0.00260847/step Wall: 453.827, 0.00260847/step, 7.1204 hours remaining, 203.460938 MB of memory in use. ENERGY: 173000 632.7672 1896.5313 1839.3186 107.6420 -212734.6884 18008.9212 0.0000 0.0000 34464.2441 -155785.2640 298.3596 -190249.5081 -155700.7315 299.5612 -219.3202 -190.5095 563895.8698 4.7241 4.7275 PRESSURE: 174000 322.787 -97.4785 137.337 -97.4773 19.9217 -2.80624 137.336 -2.80596 83.5792 GPRESSURE: 174000 342.437 -60.3574 125.314 -92.0822 78.9135 16.2178 101.328 13.5878 101.278 PRESSAVG: 174000 12.0365 0.76871 1.74286 0.768704 7.75069 -0.357324 1.7429 -0.357346 -30.5694 GPRESSAVG: 174000 11.9786 0.625994 2.06631 0.660944 7.6915 -0.198123 1.75851 -0.660033 -30.4609 TIMING: 174000 CPU: 456.403, 0.00257594/step Wall: 456.403, 0.00257594/step, 7.03089 hours remaining, 203.460938 MB of memory in use. ENERGY: 174000 659.8882 1826.2329 1846.3678 119.7690 -213120.4874 18339.1621 0.0000 0.0000 34566.8583 -155762.2090 299.2479 -190329.0673 -155667.9034 299.1334 142.0958 174.2097 561648.1217 -3.5940 -3.5970 PRESSURE: 175000 -211.202 37.0139 -33.7688 37.0131 224.598 79.7066 -33.7704 79.7074 173.245 GPRESSURE: 175000 -196.941 88.3522 -32.0192 7.23143 282.166 42.6733 -37.0509 68.1263 195.771 PRESSAVG: 175000 9.072 -8.48221 -7.44549 -8.48217 -1.3008 23.7486 -7.4455 23.7486 -18.5951 GPRESSAVG: 175000 9.28716 -8.72356 -7.3192 -8.78089 -1.23259 23.388 -7.48923 24.0453 -18.9851 TIMING: 175000 CPU: 458.992, 0.00258891/step Wall: 458.992, 0.00258891/step, 7.06558 hours remaining, 203.460938 MB of memory in use. ENERGY: 175000 643.6411 1870.7940 1883.3414 108.8450 -212953.0329 18210.3492 0.0000 0.0000 34344.8433 -155891.2189 297.3259 -190236.0622 -155800.3714 299.0824 62.2140 93.6651 561298.4156 -3.6080 -3.6435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 176000 -31.4233 40.349 -111.007 40.3491 -11.4988 -60.6777 -111.008 -60.6783 -175.007 GPRESSURE: 176000 -22.1844 114.423 -87.0031 123.512 -8.81542 -13.7062 -76.1407 -120.935 -75.4437 PRESSAVG: 176000 7.72441 26.5986 -14.1068 26.5986 0.0317952 23.0855 -14.1068 23.0855 9.03203 GPRESSAVG: 176000 7.51862 26.733 -14.1646 26.8312 -0.0338505 23.3624 -13.9843 23.1153 9.05485 TIMING: 176000 CPU: 461.662, 0.00266966/step Wall: 461.662, 0.00266966/step, 7.28521 hours remaining, 203.460938 MB of memory in use. ENERGY: 176000 652.7610 1895.5411 1851.2342 111.5329 -213301.0205 18490.3548 0.0000 0.0000 34446.9744 -155852.6221 298.2101 -190299.5965 -155763.7576 298.9020 -72.6431 -35.4812 562979.0659 5.5961 5.5132 LDB: ============= START OF LOAD BALANCING ============== 465.689 LDB: ============== END OF LOAD BALANCING =============== 465.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 465.691 LDB: ============= START OF LOAD BALANCING ============== 465.95 LDB: Largest compute 5798 load 0.022542 is 18.9% of average load 0.119254 LDB: Average compute 0.001358 is 1.1% of average load 0.119254 LDB: TIME 465.954 LOAD: AVG 0.119254 MAX 0.184184 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.285 MB LDB: TIME 465.954 LOAD: AVG 0.119254 MAX 0.184184 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.305 MB LDB: TIME 465.954 LOAD: AVG 0.119254 MAX 0.184184 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.305 MB LDB: ============== END OF LOAD BALANCING =============== 465.956 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 465.961 PRESSURE: 177000 -94.3697 -23.3236 -116.587 -23.3237 -41.2848 108.483 -116.588 108.484 39.1281 GPRESSURE: 177000 -39.336 -28.9679 -160.25 9.27992 14.4691 170.466 -69.5582 79.1898 26.5997 PRESSAVG: 177000 -4.33619 0.583093 6.32818 0.58305 11.1007 14.9979 6.3282 14.998 23.0597 GPRESSAVG: 177000 -4.07615 -0.0166829 6.32016 0.753163 10.836 15.0626 6.53292 15.1198 23.0116 TIMING: 177000 CPU: 464.256, 0.00259423/step Wall: 464.256, 0.00259423/step, 7.07863 hours remaining, 205.894531 MB of memory in use. ENERGY: 177000 646.0822 1875.7172 1869.0860 109.8066 -213098.6450 18159.6058 0.0000 0.0000 34566.0106 -155872.3366 299.2406 -190438.3472 -155773.1910 298.9765 -32.1755 0.5776 560716.5028 9.9414 9.9238 PRESSURE: 178000 16.6123 84.2178 53.6132 84.2177 304.013 -136.814 53.6121 -136.812 71.8478 GPRESSURE: 178000 83.3672 116.76 44.6165 109.879 280.3 -86.5618 10.2138 -157.886 139.465 PRESSAVG: 178000 -10.6241 5.41828 -12.2467 5.41827 37.7049 -19.1661 -12.2467 -19.1661 -21.2622 GPRESSAVG: 178000 -10.6166 5.94619 -12.0266 5.24916 37.5226 -19.3625 -12.7025 -19.6537 -20.9373 TIMING: 178000 CPU: 466.836, 0.00258048/step Wall: 466.836, 0.00258048/step, 7.0404 hours remaining, 206.097656 MB of memory in use. ENERGY: 178000 644.5138 1856.8913 1841.1804 99.6922 -213391.2327 18608.0011 0.0000 0.0000 34552.5145 -155788.4394 299.1238 -190340.9539 -155695.4756 299.0661 130.8244 167.7107 562344.5487 1.9396 1.9896 PRESSURE: 179000 -74.9194 32.0804 -93.0777 32.0805 134.789 -155.482 -93.0779 -155.481 58.9768 GPRESSURE: 179000 7.22903 112.572 -83.5241 16.434 146.74 -196.736 -66.1874 -175.616 68.8221 PRESSAVG: 179000 -1.41736 9.16768 21.3725 9.1677 -5.70077 -7.40834 21.3725 -7.40837 15.3133 GPRESSAVG: 179000 -1.46961 9.39033 21.2337 9.00007 -5.60066 -7.3785 21.7694 -7.02793 15.3238 TIMING: 179000 CPU: 469.416, 0.00257947/step Wall: 469.416, 0.00257947/step, 7.03693 hours remaining, 206.097656 MB of memory in use. ENERGY: 179000 640.8649 1937.2595 1817.2836 94.4419 -213214.9723 18199.8164 0.0000 0.0000 34699.8885 -155825.4175 300.3996 -190525.3060 -155731.0857 299.0749 39.6153 74.2636 561888.4449 2.7317 2.7512 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 180000 -194.733 -57.7876 -33.1718 -57.789 -11.5044 178.262 -33.1717 178.262 103.036 GPRESSURE: 180000 -149.079 -102.789 -98.6427 -30.4419 30.8634 213.596 -96.428 161.986 109.331 PRESSAVG: 180000 6.10288 16.4161 -4.43835 16.416 -14.206 32.7662 -4.43833 32.7661 10.863 GPRESSAVG: 180000 6.17887 16.101 -4.36387 16.482 -14.2496 32.7713 -4.5235 32.7215 10.6743 TIMING: 180000 CPU: 472.023, 0.00260779/step Wall: 472.023, 0.00260779/step, 7.11346 hours remaining, 206.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180000 643.6988 1863.3488 1835.1131 97.0175 -212539.8086 18059.0253 0.0000 0.0000 34288.3832 -155753.2219 296.8372 -190041.6051 -155664.8474 298.4719 -34.4004 -2.9613 563007.0585 0.9200 0.8678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 476.058 LDB: ============== END OF LOAD BALANCING =============== 476.058 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 476.06 LDB: ============= START OF LOAD BALANCING ============== 476.318 LDB: Largest compute 5798 load 0.023097 is 19.4% of average load 0.119348 LDB: Average compute 0.001359 is 1.1% of average load 0.119348 LDB: TIME 476.321 LOAD: AVG 0.119348 MAX 0.179034 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.973 MB LDB: TIME 476.322 LOAD: AVG 0.119348 MAX 0.179034 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.176 MB LDB: TIME 476.322 LOAD: AVG 0.119348 MAX 0.179034 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.176 MB LDB: ============== END OF LOAD BALANCING =============== 476.324 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 476.329 PRESSURE: 181000 -147.628 126.99 -11.7091 126.99 -57.2815 111.829 -11.7092 111.829 -95.5748 GPRESSURE: 181000 -96.7839 179.182 -3.32264 135.038 -14.9603 104.266 37.1267 137.671 -89.6825 PRESSAVG: 181000 -2.41379 -19.8207 -4.70377 -19.8207 13.2809 17.3849 -4.70378 17.3849 -31.3199 GPRESSAVG: 181000 -2.37281 -19.4498 -4.72752 -19.5472 13.1827 17.3335 -4.83865 17.449 -31.3317 TIMING: 181000 CPU: 474.628, 0.00260432/step Wall: 474.628, 0.00260432/step, 7.10329 hours remaining, 207.054688 MB of memory in use. ENERGY: 181000 632.8048 1929.6528 1820.7935 111.8572 -213518.5759 18256.2070 0.0000 0.0000 34456.1655 -156311.0951 298.2897 -190767.2607 -156223.2780 298.7057 -100.1615 -67.1423 561958.7411 -6.8176 -6.8406 PRESSURE: 182000 58.5355 -24.2746 -86.0905 -24.2743 284.79 -38.1191 -86.0907 -38.1198 141.848 GPRESSURE: 182000 107.616 21.9792 -169.298 -12.6421 324.46 -52.4918 11.2311 -37.0713 154.213 PRESSAVG: 182000 -25.5983 9.55344 7.04787 9.55343 -2.97145 -4.1256 7.04786 -4.12561 18.0458 GPRESSAVG: 182000 -25.8174 9.60244 7.12521 9.34773 -2.77739 -4.08981 6.63007 -4.40168 18.1919 TIMING: 182000 CPU: 477.212, 0.00258453/step Wall: 477.212, 0.00258453/step, 7.04859 hours remaining, 207.121094 MB of memory in use. ENERGY: 182000 618.3485 1820.7473 1845.6810 111.0002 -213226.8093 18419.7195 0.0000 0.0000 34606.1504 -155805.1622 299.5881 -190411.3127 -155707.8339 298.3346 161.7245 195.4297 561352.8126 -3.5080 -3.4676 PRESSURE: 183000 203.687 -123.358 119.928 -123.358 -26.2295 -218.066 119.929 -218.066 86.0285 GPRESSURE: 183000 196.196 -112.704 119.369 -178.194 16.7132 -217.831 96.4277 -194.074 148.252 PRESSAVG: 183000 6.46621 8.26986 -3.90126 8.26983 25.1484 5.93558 -3.90123 5.93558 -21.0232 GPRESSAVG: 183000 6.63438 8.26938 -3.96033 8.32594 25.0609 6.13949 -3.88316 6.3088 -21.058 TIMING: 183000 CPU: 479.792, 0.00257978/step Wall: 479.792, 0.00257978/step, 7.03493 hours remaining, 207.121094 MB of memory in use. ENERGY: 183000 670.7880 1892.7059 1845.7911 108.9473 -213440.2200 18496.3949 0.0000 0.0000 34367.6785 -156057.9142 297.5236 -190425.5927 -155962.4857 298.6850 87.8287 120.3872 562656.9484 3.5305 3.5458 PRESSURE: 184000 60.9213 58.8348 130.942 58.8354 -201 -106.612 130.943 -106.611 -219.225 GPRESSURE: 184000 99.8289 36.0957 116.258 123.398 -178.089 -99.0031 132.39 -75.6243 -182.198 PRESSAVG: 184000 -2.31253 9.60887 3.22207 9.60886 -26.5662 -16.8842 3.22209 -16.8842 18.2621 GPRESSAVG: 184000 -2.52189 9.53339 3.0896 9.58505 -26.6696 -17.1716 3.26013 -17.0737 18.5651 TIMING: 184000 CPU: 482.38, 0.00258742/step Wall: 482.38, 0.00258742/step, 7.05502 hours remaining, 207.121094 MB of memory in use. ENERGY: 184000 640.8583 1892.0477 1854.2124 99.3455 -212864.4293 18181.8124 0.0000 0.0000 34566.2058 -155629.9473 299.2423 -190196.1531 -155535.7795 299.0103 -119.7681 -86.8192 563186.2982 -3.5389 -3.5421 LDB: ============= START OF LOAD BALANCING ============== 486.403 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 486.403 LDB: =============== DONE WITH MIGRATION ================ 486.405 LDB: ============= START OF LOAD BALANCING ============== 486.663 LDB: Largest compute 5798 load 0.023830 is 20.0% of average load 0.119264 LDB: Average compute 0.001356 is 1.1% of average load 0.119264 LDB: TIME 486.666 LOAD: AVG 0.119264 MAX 0.183718 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.828 MB LDB: TIME 486.667 LOAD: AVG 0.119264 MAX 0.183718 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.828 MB LDB: TIME 486.667 LOAD: AVG 0.119264 MAX 0.183718 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.828 MB LDB: ============== END OF LOAD BALANCING =============== 486.669 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 486.673 PRESSURE: 185000 -334.865 57.4685 19.7742 57.4691 -149.446 -11.3063 19.7732 -11.3069 -154.667 GPRESSURE: 185000 -261.484 25.1734 32.2944 73.4992 -182.683 27.5768 22.6254 -37.2172 -86.0469 PRESSAVG: 185000 9.25883 -0.55042 23.0221 -0.550427 -19.1302 -12.6006 23.0221 -12.6006 13.1421 GPRESSAVG: 185000 9.21511 -0.698091 23.0987 -0.56755 -18.9236 -12.2052 22.9391 -12.6576 13.115 TIMING: 185000 CPU: 484.984, 0.00260496/step Wall: 484.984, 0.00260496/step, 7.10212 hours remaining, 203.972656 MB of memory in use. ENERGY: 185000 649.5050 1914.8370 1843.8684 110.6331 -212807.8415 18021.1957 0.0000 0.0000 34657.2095 -155610.5927 300.0301 -190267.8023 -155520.9559 299.8551 -212.9929 -176.7380 563410.3543 1.0902 1.1355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 186000 -120.552 -113.376 3.29524 -113.375 39.673 143.252 3.29518 143.254 -385.475 GPRESSURE: 186000 -44.3378 -102.57 53.486 -134.993 32.0248 31.3381 11.0933 145.809 -348.505 PRESSAVG: 186000 -0.621148 -19.4331 7.18912 -19.4331 -1.03954 5.44098 7.18912 5.44097 4.82408 GPRESSAVG: 186000 -0.605354 -19.3416 6.94875 -19.2397 -0.874958 5.04086 7.6249 5.9423 5.01571 TIMING: 186000 CPU: 487.592, 0.0026074/step Wall: 487.592, 0.0026074/step, 7.10805 hours remaining, 204.175781 MB of memory in use. ENERGY: 186000 658.0896 1924.6949 1838.2532 104.1860 -212509.8837 17880.2605 0.0000 0.0000 34643.1341 -155461.2655 299.9083 -190104.3996 -155367.1025 299.5825 -155.4515 -120.2728 564150.2306 1.0545 1.1785 PRESSURE: 187000 169.601 -3.46339 8.85338 -3.46456 176.999 -13.6378 8.85283 -13.6393 99.5476 GPRESSURE: 187000 223.916 24.059 32.1892 -27.4445 157.825 -8.12939 -64.7598 -10.8467 167.333 PRESSAVG: 187000 14.5187 -12.0629 10.7065 -12.0629 12.1501 -20.8174 10.7065 -20.8173 -27.159 GPRESSAVG: 187000 14.0518 -12.4064 10.7249 -12.4264 12.3933 -20.6069 10.7662 -20.9163 -27.0095 TIMING: 187000 CPU: 490.177, 0.00258533/step Wall: 490.177, 0.00258533/step, 7.04719 hours remaining, 204.175781 MB of memory in use. ENERGY: 187000 654.7388 1912.2049 1855.8925 101.4209 -213319.5719 18378.5303 0.0000 0.0000 34648.8288 -155767.9558 299.9576 -190416.7846 -155672.6074 299.7755 148.7156 183.0244 560042.9762 -0.1634 -0.1882 PRESSURE: 188000 -237.849 -162.23 -68.8972 -162.23 -85.2702 -52.9468 -68.8976 -52.946 -68.1427 GPRESSURE: 188000 -209.298 -121.849 16.1791 -155.261 -59.4132 -19.6098 -164.831 -93.9806 -20.9152 PRESSAVG: 188000 -25.1155 -12.6748 -15.15 -12.6748 9.48633 -10.9699 -15.1501 -10.97 16.2079 GPRESSAVG: 188000 -25.0217 -12.3984 -15.0115 -12.5436 9.66247 -10.8999 -15.2712 -11.2441 15.878 TIMING: 188000 CPU: 492.764, 0.00258699/step Wall: 492.764, 0.00258699/step, 7.05098 hours remaining, 204.175781 MB of memory in use. ENERGY: 188000 608.7087 1921.4313 1852.3925 121.6676 -212942.2904 18095.8697 0.0000 0.0000 34469.0093 -155873.2113 298.4009 -190342.2206 -155775.1668 299.1961 -130.4205 -96.5420 562782.0695 0.1929 0.1729 LDB: ============= START OF LOAD BALANCING ============== 496.791 LDB: ============== END OF LOAD BALANCING =============== 496.791 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 496.793 LDB: ============= START OF LOAD BALANCING ============== 497.052 LDB: Largest compute 5798 load 0.024137 is 20.2% of average load 0.119279 LDB: Average compute 0.001357 is 1.1% of average load 0.119279 LDB: TIME 497.055 LOAD: AVG 0.119279 MAX 0.182674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.945 MB LDB: TIME 497.056 LOAD: AVG 0.119279 MAX 0.182674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.945 MB LDB: TIME 497.056 LOAD: AVG 0.119279 MAX 0.182674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 497.058 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 497.062 PRESSURE: 189000 48.4942 -45.0075 -60.4685 -45.0088 34.1411 -170.587 -60.4675 -170.586 -152.338 GPRESSURE: 189000 27.5669 -28.2969 -60.1807 -73.0758 85.9143 -142.447 -126.529 -212.109 -88.0361 PRESSAVG: 189000 -41.1228 -6.12277 7.88453 -6.12275 45.3819 10.1682 7.8845 10.1682 -3.42362 GPRESSAVG: 189000 -41.1035 -6.49922 8.02181 -6.02478 45.086 10.1645 7.83467 10.4189 -3.16974 TIMING: 189000 CPU: 495.362, 0.00259782/step Wall: 495.362, 0.00259782/step, 7.07977 hours remaining, 205.843750 MB of memory in use. ENERGY: 189000 672.9970 1856.4350 1833.9850 112.9840 -213197.5226 18300.6063 0.0000 0.0000 34600.0683 -155820.4471 299.5354 -190420.5153 -155729.4907 299.3023 -23.2343 8.4817 561940.4557 0.2785 0.2709 PRESSURE: 190000 116.049 -31.8785 -34.5127 -31.8796 96.5083 -147.838 -34.5119 -147.838 -62.515 GPRESSURE: 190000 172.978 -69.332 -36.8808 -21.3465 109.839 -189.305 28.6165 -81.8602 -35.9924 PRESSAVG: 190000 -8.3353 -31.0751 -10.7497 -31.0751 -8.41924 -16.0599 -10.7498 -16.0599 -16.8502 GPRESSAVG: 190000 -8.01695 -30.8951 -10.9525 -31.2319 -8.62479 -16.5436 -10.6609 -16.23 -16.9965 TIMING: 190000 CPU: 497.957, 0.00259517/step Wall: 497.957, 0.00259517/step, 7.07184 hours remaining, 205.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190000 655.4575 1890.7855 1847.2968 107.6195 -213026.0014 18295.7205 0.0000 0.0000 34356.2452 -155872.8765 297.4247 -190229.1217 -155780.9073 298.8780 50.0141 82.2747 563338.5158 -11.2016 -11.2127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191000 15.6464 -62.5521 59.964 -62.5527 36.8621 -39.9675 59.9649 -39.9676 190.638 GPRESSURE: 191000 29.8374 16.2297 86.4822 -30.5771 86.3659 -28.0643 122.245 -56.002 223.727 PRESSAVG: 191000 -18.6188 -55.6917 -12.9534 -55.6917 6.12486 12.3738 -12.9535 12.3737 13.7511 GPRESSAVG: 191000 -18.7794 -56.2305 -12.9792 -55.3338 6.52521 12.62 -13.055 12.5912 13.6631 TIMING: 191000 CPU: 500.622, 0.00266456/step Wall: 500.622, 0.00266456/step, 7.26019 hours remaining, 205.843750 MB of memory in use. ENERGY: 191000 649.6420 1906.3568 1816.2462 106.7485 -213139.2824 18388.4566 0.0000 0.0000 34440.4723 -155831.3599 298.1538 -190271.8323 -155731.2202 299.5647 81.0487 113.3102 561148.1173 0.4191 0.4696 PRESSURE: 192000 -191.54 -83.8796 83.5112 -83.8794 52.3076 -207.867 83.5125 -207.868 -151.21 GPRESSURE: 192000 -151.38 -43.7435 132.451 -95.2667 101.332 -208.011 62.9612 -200.878 -149.175 PRESSAVG: 192000 -22.2176 -27.204 -9.02116 -27.204 19.6022 -25.8253 -9.02117 -25.8253 4.97387 GPRESSAVG: 192000 -21.9241 -26.5424 -9.23913 -28.0494 19.2951 -26.0706 -8.87814 -25.7619 4.93723 TIMING: 192000 CPU: 503.215, 0.00259298/step Wall: 503.215, 0.00259298/step, 7.06442 hours remaining, 205.843750 MB of memory in use. ENERGY: 192000 668.1767 1935.5976 1819.9102 109.3615 -212850.3259 18325.1636 0.0000 0.0000 34552.2521 -155439.8642 299.1215 -189992.1163 -155346.5267 299.2556 -96.8143 -66.4079 564663.5821 0.7862 0.7694 LDB: ============= START OF LOAD BALANCING ============== 507.244 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 507.244 LDB: =============== DONE WITH MIGRATION ================ 507.246 LDB: ============= START OF LOAD BALANCING ============== 507.506 LDB: Largest compute 5798 load 0.022101 is 18.5% of average load 0.119293 LDB: Average compute 0.001359 is 1.1% of average load 0.119293 LDB: TIME 507.51 LOAD: AVG 0.119293 MAX 0.181617 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.289 MB LDB: TIME 507.51 LOAD: AVG 0.119293 MAX 0.181617 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.492 MB LDB: TIME 507.51 LOAD: AVG 0.119293 MAX 0.181617 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.492 MB LDB: ============== END OF LOAD BALANCING =============== 507.512 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 507.517 PRESSURE: 193000 -64.8462 138.769 13.1953 138.768 21.0728 -95.6301 13.1941 -95.629 118.563 GPRESSURE: 193000 -18.0049 118.943 1.71386 142.905 120.403 -117.275 46.4581 -101.595 95.7052 PRESSAVG: 193000 23.1618 -34.4604 8.50178 -34.4603 -19.8971 -10.3451 8.50176 -10.345 8.03941 GPRESSAVG: 193000 22.9383 -34.6045 8.48016 -34.1416 -19.7833 -10.2136 9.04259 -10.708 8.29884 TIMING: 193000 CPU: 505.819, 0.00260477/step Wall: 505.819, 0.00260477/step, 7.09582 hours remaining, 205.062500 MB of memory in use. ENERGY: 193000 671.3533 1899.0240 1810.7176 105.4373 -212895.8790 18053.1060 0.0000 0.0000 34648.0379 -155708.2029 299.9507 -190356.2408 -155611.9091 299.6801 24.9300 66.0345 560367.4744 3.7681 3.8179 PRESSURE: 194000 -66.442 -31.8467 18.6415 -31.8467 13.3031 148.382 18.6415 148.382 386.332 GPRESSURE: 194000 13.1943 31.0716 81.2094 -37.0853 -29.2874 142.683 -3.22064 171.223 456.495 PRESSAVG: 194000 29.8008 -2.95645 -1.12627 -2.95644 -15.5891 24.755 -1.12626 24.7551 0.224733 GPRESSAVG: 194000 29.7487 -2.7159 -0.913584 -3.10571 -15.8261 24.9758 -1.73855 24.1688 0.495202 TIMING: 194000 CPU: 508.41, 0.00259093/step Wall: 508.41, 0.00259093/step, 7.05741 hours remaining, 205.062500 MB of memory in use. ENERGY: 194000 619.7064 1923.5920 1836.6182 104.2865 -213291.4334 18272.8054 0.0000 0.0000 34607.1359 -155927.2891 299.5966 -190534.4250 -155834.8297 298.3897 111.0643 146.8007 560925.9826 4.8122 4.8059 PRESSURE: 195000 -32.2066 -46.4338 -34.1984 -46.4341 109.564 -12.3272 -34.1975 -12.3267 -25.3056 GPRESSURE: 195000 34.7515 -150.633 -42.7582 -101.74 121.067 -11.0207 -61.6633 43.1369 4.51273 PRESSAVG: 195000 -0.32105 -3.6353 -13.9757 -3.63531 4.54648 -3.90974 -13.9757 -3.90971 -9.39632 GPRESSAVG: 195000 -0.493038 -3.96861 -13.8527 -3.55603 4.91161 -4.03287 -14.1469 -3.66409 -9.74624 TIMING: 195000 CPU: 510.996, 0.00258552/step Wall: 510.996, 0.00258552/step, 7.04196 hours remaining, 205.062500 MB of memory in use. ENERGY: 195000 623.6107 1887.8177 1840.2841 115.0682 -213100.5694 18313.5114 0.0000 0.0000 34650.4574 -155669.8199 299.9717 -190320.2773 -155582.8425 299.3752 17.3506 53.4438 562682.0031 -1.7236 -1.7759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 196000 391.942 -91.4159 27.6813 -91.4158 -156.241 -63.6823 27.6819 -63.6816 306.618 GPRESSURE: 196000 444.561 -111.785 30.5034 -60.8551 -83.3433 -43.0495 -0.74281 -105.72 280.409 PRESSAVG: 196000 32.6594 13.8034 5.13334 13.8034 -1.01162 -3.94192 5.13336 -3.94191 -19.8213 GPRESSAVG: 196000 32.6444 14.3578 4.59835 13.4875 -0.952264 -4.42669 5.60171 -3.90646 -19.7497 TIMING: 196000 CPU: 513.65, 0.00265365/step Wall: 513.65, 0.00265365/step, 7.22677 hours remaining, 205.062500 MB of memory in use. ENERGY: 196000 657.6669 1890.9019 1857.8217 102.3633 -213327.9701 18565.5681 0.0000 0.0000 34560.2807 -155693.3675 299.1910 -190253.6482 -155597.9680 299.3484 180.7729 213.8756 562021.5232 3.9422 3.9808 LDB: ============= START OF LOAD BALANCING ============== 517.685 LDB: ============== END OF LOAD BALANCING =============== 517.685 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 517.687 LDB: ============= START OF LOAD BALANCING ============== 517.948 LDB: Largest compute 5798 load 0.023864 is 20.0% of average load 0.119223 LDB: Average compute 0.001353 is 1.1% of average load 0.119223 LDB: TIME 517.952 LOAD: AVG 0.119223 MAX 0.179638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.121 MB LDB: TIME 517.952 LOAD: AVG 0.119223 MAX 0.179638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.121 MB LDB: TIME 517.952 LOAD: AVG 0.119223 MAX 0.179638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.121 MB LDB: ============== END OF LOAD BALANCING =============== 517.955 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 517.959 PRESSURE: 197000 -89.9315 53.2686 -85.4729 53.2682 -16.4345 0.575838 -85.4716 0.575791 -256.063 GPRESSURE: 197000 -115.244 75.9667 -87.7602 39.8154 11.7893 63.4219 -74.0051 -4.0487 -153.405 PRESSAVG: 197000 12.0161 -43.1902 26.5412 -43.1902 -24.2963 -0.19015 26.5412 -0.190157 11.1941 GPRESSAVG: 197000 12.1762 -43.4067 27.1221 -43.099 -24.418 0.66696 26.2639 -0.366728 10.9602 TIMING: 197000 CPU: 516.268, 0.00261881/step Wall: 516.268, 0.00261881/step, 7.13116 hours remaining, 205.574219 MB of memory in use. ENERGY: 197000 626.8548 1894.5831 1840.1442 113.0605 -212889.9045 18009.0874 0.0000 0.0000 34486.2676 -155919.9069 298.5503 -190406.1745 -155827.2330 299.0968 -120.8097 -85.6196 562464.4368 -0.3620 -0.4272 PRESSURE: 198000 -36.9808 -84.8195 22.427 -84.8195 -155.146 39.0299 22.4274 39.029 -169.678 GPRESSURE: 198000 -2.38778 -31.469 -9.38865 -89.2833 -84.7113 8.84542 23.0267 39.7465 -172.739 PRESSAVG: 198000 19.2195 -9.82291 -2.03858 -9.82295 -10.1248 -7.79095 -2.03855 -7.79091 -0.846486 GPRESSAVG: 198000 19.2217 -9.91052 -2.37343 -9.54663 -10.2133 -8.08289 -2.12248 -7.75862 -0.955132 TIMING: 198000 CPU: 518.866, 0.00259784/step Wall: 518.866, 0.00259784/step, 7.07334 hours remaining, 205.777344 MB of memory in use. ENERGY: 198000 683.3589 1893.0603 1833.4587 98.7833 -212797.5313 18087.6520 0.0000 0.0000 34570.5271 -155630.6909 299.2797 -190201.2180 -155540.7778 299.3782 -120.6017 -86.6128 562721.1611 2.7494 2.6844 PRESSURE: 199000 -183.49 117.48 -47.275 117.481 -55.5162 -70.2664 -47.2752 -70.2664 -67.3916 GPRESSURE: 199000 -119.386 65.4496 -41.7187 132.99 -13.4036 -51.4915 -23.6912 -114.295 -70.0237 PRESSAVG: 199000 -20.1966 -4.51423 33.2913 -4.51421 32.4481 18.6687 33.2912 18.6687 3.87681 GPRESSAVG: 199000 -20.3602 -4.69125 33.513 -4.89173 32.688 18.8958 33.439 18.3117 3.95624 TIMING: 199000 CPU: 521.456, 0.00258932/step Wall: 521.456, 0.00258932/step, 7.04941 hours remaining, 205.777344 MB of memory in use. ENERGY: 199000 621.1341 1873.2124 1849.2803 105.9010 -212439.5718 17825.5769 0.0000 0.0000 34519.0856 -155645.3814 298.8344 -190164.4670 -155555.7247 299.4745 -102.1327 -67.6044 562640.5953 5.3761 5.4280 PRESSURE: 200000 -350.578 45.367 19.3416 45.3663 -74.67 -223.217 19.3425 -223.218 -290.549 GPRESSURE: 200000 -316.993 -44.619 26.7952 93.1587 -23.8117 -168.14 88.5987 -279.398 -272.952 PRESSAVG: 200000 -0.745727 -24.8663 28.0814 -24.8663 25.8207 13.9995 28.0814 13.9995 -17.5905 GPRESSAVG: 200000 -0.782015 -24.8154 27.9347 -24.6955 25.7007 14.2167 27.9696 13.9679 -17.5607 TIMING: 200000 CPU: 524.047, 0.00259138/step Wall: 524.047, 0.00259138/step, 7.05431 hours remaining, 205.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 651.2309 1878.4937 1839.9777 109.3067 -212591.0761 17666.2810 0.0000 0.0000 34366.4929 -156079.2932 297.5134 -190445.7861 -155983.4670 298.8384 -238.5989 -204.5854 561782.8738 2.4948 2.4527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 528.091 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 528.091 LDB: =============== DONE WITH MIGRATION ================ 528.093 LDB: ============= START OF LOAD BALANCING ============== 528.354 LDB: Largest compute 5798 load 0.023315 is 19.5% of average load 0.119282 LDB: Average compute 0.001358 is 1.1% of average load 0.119282 LDB: TIME 528.357 LOAD: AVG 0.119282 MAX 0.179132 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.988 MB LDB: TIME 528.357 LOAD: AVG 0.119282 MAX 0.179132 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.992 MB LDB: TIME 528.358 LOAD: AVG 0.119282 MAX 0.179132 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 528.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 528.364 PRESSURE: 201000 -226.898 10.9817 -5.09578 10.982 -98.5687 63.2681 -5.09674 63.2685 -76.3149 GPRESSURE: 201000 -201.679 25.4826 40.3499 -37.6562 -48.2458 10.6248 -124.148 78.5761 -46.3732 PRESSAVG: 201000 0.608553 -7.06284 33.8972 -7.06282 20.2456 5.95543 33.8973 5.95544 -18.8693 GPRESSAVG: 201000 0.669528 -7.12022 33.9376 -7.03168 20.0802 5.30845 33.5885 6.39117 -18.7205 TIMING: 201000 CPU: 526.67, 0.00262272/step Wall: 526.67, 0.00262272/step, 7.13889 hours remaining, 204.687500 MB of memory in use. ENERGY: 201000 673.1396 1935.2743 1833.1741 99.7088 -213067.7162 18259.7568 0.0000 0.0000 34496.2770 -155770.3855 298.6369 -190266.6625 -155677.4568 298.4296 -133.9273 -98.7660 563377.1980 0.6616 0.6764 PRESSURE: 202000 -227.247 -113.182 76.9651 -113.182 -115.29 -22.9375 76.9659 -22.9369 -162.436 GPRESSURE: 202000 -218.607 -29.0805 113.649 -225.063 -67.1056 48.1189 47.5545 14.7309 -115.678 PRESSAVG: 202000 6.1778 -6.22256 13.1781 -6.22256 -20.973 15.0337 13.1781 15.0336 16.7915 GPRESSAVG: 202000 6.58302 -6.12283 13.0505 -6.02709 -20.79 15.4617 13.2648 14.9486 16.3297 TIMING: 202000 CPU: 529.262, 0.00259279/step Wall: 529.262, 0.00259279/step, 7.05672 hours remaining, 204.687500 MB of memory in use. ENERGY: 202000 653.0703 1861.7963 1820.4267 101.9969 -212890.7971 18043.4278 0.0000 0.0000 34434.9327 -155975.1466 298.1059 -190410.0792 -155874.2895 298.3863 -168.3244 -133.7970 563020.3406 0.6654 0.7076 PRESSURE: 203000 -186.128 -13.6135 -72.0878 -13.613 -129.918 -39.5973 -72.0882 -39.5972 -67.3254 GPRESSURE: 203000 -125.45 -13.4045 -81.7331 31.1118 -42.5405 -6.72172 -97.3903 -42.4359 -104.864 PRESSAVG: 203000 24.6368 1.84435 -3.13557 1.84432 12.6511 5.78149 -3.13558 5.78151 -22.2072 GPRESSAVG: 203000 24.5507 2.13925 -2.96884 1.32808 13.2105 5.70012 -3.47816 5.78115 -22.5475 TIMING: 203000 CPU: 531.843, 0.00258023/step Wall: 531.843, 0.00258023/step, 7.0218 hours remaining, 204.687500 MB of memory in use. ENERGY: 203000 646.3411 1871.3128 1843.1757 110.0330 -212997.4065 17990.1743 0.0000 0.0000 34554.8381 -155981.5315 299.1439 -190536.3695 -155891.1236 298.3488 -127.7904 -90.9515 561383.9827 5.0269 5.0712 PRESSURE: 204000 23.8735 -217.792 113.255 -217.793 41.2448 -96.5394 113.255 -96.5406 168.792 GPRESSURE: 204000 39.8055 -185.345 132.506 -276.829 110.762 -76.8879 151.012 -81.4544 181.941 PRESSAVG: 204000 2.87005 -40.5853 15.1708 -40.5853 -23.508 -19.6809 15.1708 -19.6809 20.2127 GPRESSAVG: 204000 2.77017 -41.288 15.4832 -40.1594 -23.7003 -19.6743 15.4775 -19.7342 20.8046 TIMING: 204000 CPU: 534.426, 0.00258321/step Wall: 534.426, 0.00258321/step, 7.02921 hours remaining, 204.687500 MB of memory in use. ENERGY: 204000 620.0795 1869.4756 1845.7887 120.1914 -213217.8973 18295.8957 0.0000 0.0000 34537.7268 -155928.7395 298.9958 -190466.4663 -155829.5367 298.5833 77.9701 110.8359 560859.0863 -0.1417 -0.0418 LDB: ============= START OF LOAD BALANCING ============== 538.455 LDB: ============== END OF LOAD BALANCING =============== 538.455 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 538.456 LDB: ============= START OF LOAD BALANCING ============== 538.717 LDB: Largest compute 5798 load 0.023602 is 19.8% of average load 0.119181 LDB: Average compute 0.001363 is 1.1% of average load 0.119181 LDB: TIME 538.721 LOAD: AVG 0.119181 MAX 0.181513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.691 MB LDB: TIME 538.721 LOAD: AVG 0.119181 MAX 0.181513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: TIME 538.721 LOAD: AVG 0.119181 MAX 0.181513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: ============== END OF LOAD BALANCING =============== 538.723 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 538.728 PRESSURE: 205000 159.068 4.49985 4.07488 4.49945 -23.0079 78.323 4.0745 78.3226 -17.0092 GPRESSURE: 205000 188.877 33.8662 -39.4621 -28.129 -25.5973 107.501 38.3644 -16.265 54.909 PRESSAVG: 205000 22.0588 1.13335 -6.1206 1.13338 -29.493 -19.9648 -6.1206 -19.9649 21.1523 GPRESSAVG: 205000 21.856 1.05179 -6.12702 1.11751 -29.7153 -19.8002 -6.22536 -20.2299 21.5774 TIMING: 205000 CPU: 537.03, 0.00260375/step Wall: 537.03, 0.00260375/step, 7.08437 hours remaining, 203.464844 MB of memory in use. ENERGY: 205000 628.8532 1900.8186 1835.4134 104.4361 -212867.9018 18096.2206 0.0000 0.0000 34434.5599 -155867.6000 298.1026 -190302.1599 -155769.1705 299.0281 39.6837 72.7297 559638.8085 4.5727 4.5727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 205000 WRITING COORDINATES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 206000 28.9864 -20.6137 136.357 -20.6141 -191.36 35.2101 136.358 35.2091 -248.921 GPRESSURE: 206000 48.1483 -17.725 130.062 -22.1747 -184.719 68.1398 134.971 29.7985 -173.258 PRESSAVG: 206000 2.72109 -37.3108 -10.8437 -37.3108 -73.2449 -6.87303 -10.8437 -6.87309 68.5731 GPRESSAVG: 206000 3.13406 -37.0047 -10.7042 -37.3716 -73.4535 -7.19235 -10.9378 -6.44897 68.5933 TIMING: 206000 CPU: 539.668, 0.00263801/step Wall: 539.668, 0.00263801/step, 7.17686 hours remaining, 203.667969 MB of memory in use. ENERGY: 206000 676.3601 1876.1730 1839.1313 117.1119 -213168.1250 18112.7412 0.0000 0.0000 34402.5557 -156144.0518 297.8256 -190546.6074 -156048.0239 298.7085 -137.0982 -103.2763 563017.8793 -0.6502 -0.5754 PRESSURE: 207000 42.6319 -42.7128 -197.814 -42.7125 -197.795 170.756 -197.813 170.754 49.2372 GPRESSURE: 207000 33.3231 6.74542 -144.846 -83.4039 -128.201 201.323 -176.436 180.554 88.2656 PRESSAVG: 207000 -25.943 27.76 33.0874 27.76 -17.6615 -14.2918 33.0874 -14.2918 23.7946 GPRESSAVG: 207000 -25.9376 27.3389 32.9693 27.5697 -17.4156 -14.5794 32.9911 -14.117 23.5476 TIMING: 207000 CPU: 542.251, 0.00258331/step Wall: 542.251, 0.00258331/step, 7.02733 hours remaining, 203.667969 MB of memory in use. ENERGY: 207000 645.3507 1824.5005 1828.8580 102.6845 -213085.1996 18230.7799 0.0000 0.0000 34415.4555 -156037.5706 297.9372 -190453.0261 -155944.5538 298.2985 -35.3088 -2.2041 563540.8721 -6.6033 -6.6019 PRESSURE: 208000 -124.887 -88.0033 44.5171 -88.0038 -50.0426 89.0852 44.5168 89.0857 66.7582 GPRESSURE: 208000 -104.133 -116.766 12.026 -114.918 -13.2679 44.4429 46.1007 110.819 111.371 PRESSAVG: 208000 -9.63115 11.9245 -14.483 11.9245 -6.04237 -20.1619 -14.483 -20.1619 36.8599 GPRESSAVG: 208000 -9.77644 12.1266 -14.7297 12.0638 -6.24705 -20.1654 -14.6706 -20.0264 37.2966 TIMING: 208000 CPU: 544.828, 0.00257752/step Wall: 544.828, 0.00257752/step, 7.01085 hours remaining, 203.667969 MB of memory in use. ENERGY: 208000 617.5864 1851.6838 1861.7243 118.2351 -212697.7883 18112.8531 0.0000 0.0000 34391.1952 -155744.5105 297.7272 -190135.7057 -155652.1723 298.5343 -36.0572 -2.0097 561853.4302 7.0621 7.0911 LDB: ============= START OF LOAD BALANCING ============== 548.857 LDB: ============== END OF LOAD BALANCING =============== 548.857 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 548.858 LDB: ============= START OF LOAD BALANCING ============== 549.118 LDB: Largest compute 5798 load 0.023638 is 19.8% of average load 0.119191 LDB: Average compute 0.001363 is 1.1% of average load 0.119191 LDB: TIME 549.122 LOAD: AVG 0.119191 MAX 0.181536 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.52 MB LDB: TIME 549.122 LOAD: AVG 0.119191 MAX 0.181536 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.59 MB LDB: TIME 549.122 LOAD: AVG 0.119191 MAX 0.181536 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.59 MB LDB: ============== END OF LOAD BALANCING =============== 549.124 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 549.128 PRESSURE: 209000 86.0066 -93.9909 30.7616 -93.9894 -11.1229 -37.3489 30.7623 -37.348 -95.2868 GPRESSURE: 209000 156.523 -20.345 -20.4411 -44.985 -8.99002 -15.8189 96.3194 -28.4352 -65.9336 PRESSAVG: 209000 33.4493 -15.8606 -3.3741 -15.8606 -36.0414 40.0554 -3.37408 40.0554 11.9615 GPRESSAVG: 209000 33.3199 -15.7761 -3.32405 -15.6935 -35.7904 40.5423 -3.26147 39.4631 11.97 TIMING: 209000 CPU: 547.422, 0.00259329/step Wall: 547.422, 0.00259329/step, 7.05304 hours remaining, 206.089844 MB of memory in use. ENERGY: 209000 623.8856 1889.0963 1841.5297 113.6955 -212414.9699 18068.5181 0.0000 0.0000 34650.5186 -155227.7259 299.9722 -189878.2445 -155133.1049 300.1781 -6.8011 27.1998 561795.7971 3.1231 3.1665 PRESSURE: 210000 71.4141 -34.5887 -46.4375 -34.5895 16.5423 -29.0344 -46.4384 -29.0357 34.4006 GPRESSURE: 210000 80.6588 -66.9751 15.1842 -82.037 33.4313 -93.4097 -31.211 -30.4623 95.5593 PRESSAVG: 210000 28.8816 34.6272 -29.7896 34.6272 -22.4989 -13.6685 -29.7896 -13.6685 -10.8266 GPRESSAVG: 210000 29.0853 34.2552 -29.5728 34.4762 -22.6303 -14.0295 -30.1978 -13.5522 -11.1349 TIMING: 210000 CPU: 550.003, 0.00258138/step Wall: 550.003, 0.00258138/step, 7.01992 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210000 614.1430 1849.5287 1834.5053 110.0165 -212365.0711 18151.7766 0.0000 0.0000 34757.8102 -155047.2909 300.9010 -189805.1011 -154955.2341 300.5707 40.7857 69.8831 563823.9491 -1.4813 -1.5600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 211000 13.1651 -216.085 50.7403 -216.085 -70.1698 -74.3838 50.7394 -74.3842 -221.593 GPRESSURE: 211000 36.8392 -153.541 64.7936 -259.101 -5.22254 -111.694 -0.475188 5.86193 -218.99 PRESSAVG: 211000 7.27841 21.7865 -34.5764 21.7865 26.9311 19.2573 -34.5764 19.2573 -19.5952 GPRESSAVG: 211000 7.32003 21.8969 -34.6928 21.9053 26.9343 19.6874 -34.6645 19.6541 -19.6732 TIMING: 211000 CPU: 552.647, 0.00264383/step Wall: 552.647, 0.00264383/step, 7.18902 hours remaining, 206.285156 MB of memory in use. ENERGY: 211000 655.1071 1897.2249 1864.8632 112.4409 -212634.7664 17890.8073 0.0000 0.0000 34934.9180 -155279.4051 302.4343 -190214.3230 -155181.5246 300.7606 -92.8660 -62.4580 561301.0709 4.8715 4.8604 PRESSURE: 212000 -264.001 170.964 -120.312 170.963 -226.649 -120.228 -120.311 -120.228 -134.609 GPRESSURE: 212000 -243.165 161.093 -100.063 134.231 -200.574 -224.189 -28.3647 -45.4174 -83.183 PRESSAVG: 212000 11.9463 19.2984 4.87693 19.2984 -24.7414 -2.59212 4.87695 -2.59211 16.6464 GPRESSAVG: 212000 12.0814 19.2571 4.97179 19.2587 -24.8149 -2.88203 4.90969 -2.92776 16.7632 TIMING: 212000 CPU: 555.236, 0.00258861/step Wall: 555.236, 0.00258861/step, 7.03815 hours remaining, 206.285156 MB of memory in use. ENERGY: 212000 658.2899 1886.5063 1845.6103 112.3973 -212245.8244 17756.9267 0.0000 0.0000 34738.4393 -155247.6546 300.7333 -189986.0939 -155155.1289 300.8764 -208.4196 -175.6405 562745.3408 1.2838 1.3432 LDB: ============= START OF LOAD BALANCING ============== 559.271 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 559.271 LDB: =============== DONE WITH MIGRATION ================ 559.272 LDB: ============= START OF LOAD BALANCING ============== 559.532 LDB: Largest compute 5809 load 0.023340 is 19.6% of average load 0.119268 LDB: Average compute 0.001355 is 1.1% of average load 0.119268 LDB: TIME 559.536 LOAD: AVG 0.119268 MAX 0.181196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.094 MB LDB: TIME 559.536 LOAD: AVG 0.119268 MAX 0.181196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.094 MB LDB: TIME 559.536 LOAD: AVG 0.119268 MAX 0.181196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 559.538 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 559.542 PRESSURE: 213000 120.305 -103.775 -102.25 -103.774 -12.7124 -23.2381 -102.25 -23.2381 93.6024 GPRESSURE: 213000 188.288 -102.841 -105.983 -159.077 -19.59 -30.6683 -82.6315 35.3756 126.215 PRESSAVG: 213000 -19.7131 -14.2894 -10.3111 -14.2894 8.48039 9.07091 -10.3112 9.07091 20.3804 GPRESSAVG: 213000 -19.7204 -14.632 -10.9567 -13.913 8.57559 9.13494 -9.61075 9.42573 20.329 TIMING: 213000 CPU: 557.846, 0.00261051/step Wall: 557.846, 0.00261051/step, 7.09695 hours remaining, 204.480469 MB of memory in use. ENERGY: 213000 624.3156 1883.4000 1810.6903 108.3742 -212851.5483 18486.3456 0.0000 0.0000 34635.5719 -155302.8507 299.8428 -189938.4226 -155208.9740 300.6349 67.0649 98.3042 564900.1598 3.0492 3.0614 PRESSURE: 214000 -70.3068 -2.86589 13.2958 -2.8653 -36.666 2.95182 13.2969 2.95183 52.755 GPRESSURE: 214000 -47.071 80.1894 55.5144 22.9588 4.70816 43.9088 0.367374 -59.3268 92.1398 PRESSAVG: 214000 -2.45837 12.9277 -8.94643 12.9277 -27.6689 37.828 -8.94643 37.828 44.9352 GPRESSAVG: 214000 -2.63164 13.0099 -8.27946 13.2052 -27.4727 38.0835 -9.37048 37.711 44.7622 TIMING: 214000 CPU: 560.433, 0.00258672/step Wall: 560.433, 0.00258672/step, 7.03158 hours remaining, 204.480469 MB of memory in use. ENERGY: 214000 622.9180 1942.1332 1830.0246 96.9038 -213000.7026 18224.8859 0.0000 0.0000 34697.3481 -155586.4890 300.3776 -190283.8370 -155486.2423 299.8657 -18.0726 16.5923 563763.0404 4.9360 4.8860 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES PRESSURE: 215000 -157.857 8.27067 -0.809633 8.26989 -155.448 59.7552 -0.809517 59.7555 -227.463 GPRESSURE: 215000 -155.955 9.47704 44.4541 -34.8406 -88.2497 -47.801 -32.3323 87.7013 -180.898 PRESSAVG: 215000 0.553244 10.1247 -0.292009 10.1247 5.79298 -24.5956 -0.292009 -24.5956 -16.5145 GPRESSAVG: 215000 0.831938 10.3497 -0.192809 9.38836 5.44549 -25.1054 -0.38119 -24.3688 -16.3937 TIMING: 215000 CPU: 563.018, 0.002585/step Wall: 563.018, 0.002585/step, 7.02618 hours remaining, 204.605469 MB of memory in use. ENERGY: 215000 686.6679 1901.1246 1835.1085 100.5642 -213071.6019 18050.9228 0.0000 0.0000 34708.0410 -155789.1728 300.4702 -190497.2139 -155697.0324 299.2475 -180.2561 -141.7011 562274.9215 -3.3894 -3.3721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 216000 35.1301 124.402 108.458 124.401 -59.7697 -156.545 108.459 -156.545 -94.1721 GPRESSURE: 216000 33.158 79.5686 143.37 216.686 -60.4866 -150.659 0.0959644 -200.64 0.924776 PRESSAVG: 216000 -6.83098 8.09225 25.0747 8.09225 1.31687 -17.504 25.0748 -17.5041 6.57235 GPRESSAVG: 216000 -7.14071 7.60204 25.1702 8.84511 1.37126 -17.0141 24.9376 -17.5582 6.54778 TIMING: 216000 CPU: 565.608, 0.00259035/step Wall: 565.608, 0.00259035/step, 7.03998 hours remaining, 204.605469 MB of memory in use. ENERGY: 216000 637.5044 1942.8279 1820.6230 117.3557 -212854.3515 18030.8603 0.0000 0.0000 34538.9473 -155766.2329 299.0063 -190305.1802 -155674.4911 298.7324 -39.6039 -8.8013 562588.3091 0.3527 0.2594 LDB: ============= START OF LOAD BALANCING ============== 569.637 LDB: ============== END OF LOAD BALANCING =============== 569.637 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 569.639 LDB: ============= START OF LOAD BALANCING ============== 569.898 LDB: Largest compute 5809 load 0.023616 is 19.8% of average load 0.119275 LDB: Average compute 0.001351 is 1.1% of average load 0.119275 LDB: TIME 569.901 LOAD: AVG 0.119275 MAX 0.182673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.816 MB LDB: TIME 569.902 LOAD: AVG 0.119275 MAX 0.182673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: TIME 569.902 LOAD: AVG 0.119275 MAX 0.182673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 569.904 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 569.908 PRESSURE: 217000 -48.057 19.3433 -229.777 19.3429 200.56 -15.7296 -229.777 -15.7283 114.478 GPRESSURE: 217000 -36.1906 5.52765 -228.645 3.04944 249.695 44.6458 -176.188 2.69717 153.412 PRESSAVG: 217000 -28.4526 -8.77269 37.4075 -8.7727 -11.5155 -25.1341 37.4075 -25.1341 39.6768 GPRESSAVG: 217000 -28.5863 -8.40484 37.2243 -8.85936 -11.3676 -24.6816 37.6964 -25.116 39.5628 TIMING: 217000 CPU: 568.209, 0.00260059/step Wall: 568.209, 0.00260059/step, 7.0671 hours remaining, 204.292969 MB of memory in use. ENERGY: 217000 683.3158 1909.5285 1820.6856 102.1105 -212960.5405 18330.0646 0.0000 0.0000 34462.4562 -155652.3792 298.3441 -190114.8355 -155561.6132 299.0618 88.9937 122.3056 561012.8820 -0.0971 -0.1304 PRESSURE: 218000 -75.1124 -47.7367 -65.9475 -47.7356 -153.14 -4.79544 -65.9471 -4.79639 150.65 GPRESSURE: 218000 -102.61 -58.2353 -60.5186 -84.4801 -60.146 -45.385 -76.7343 2.0149 200.711 PRESSAVG: 218000 -24.5848 0.717015 -9.66936 0.717008 4.50598 -2.73245 -9.66934 -2.73244 17.3086 GPRESSAVG: 218000 -24.6837 0.605987 -9.60818 0.481307 4.41107 -2.98891 -9.48956 -2.94784 17.3012 TIMING: 218000 CPU: 570.796, 0.00258737/step Wall: 570.796, 0.00258737/step, 7.03047 hours remaining, 204.292969 MB of memory in use. ENERGY: 218000 648.9944 1909.7198 1830.8666 115.7710 -213128.9247 18076.6618 0.0000 0.0000 34411.7244 -156135.1866 297.9049 -190546.9110 -156027.5825 298.9773 -25.8675 12.6518 560841.3272 -0.9234 -0.9905 PRESSURE: 219000 -53.6649 -67.7392 -148.363 -67.7388 -84.4589 15.5941 -148.362 15.5923 3.24033 GPRESSURE: 219000 -57.2589 -27.4686 -114.318 -144.7 -10.6186 14.37 -147.077 16.4075 33.7483 PRESSAVG: 219000 5.16663 -1.11235 -2.19591 -1.11236 -54.2891 -10.4926 -2.19591 -10.4926 35.8697 GPRESSAVG: 219000 5.1587 -1.02009 -1.71098 -0.883141 -54.2495 -10.5781 -2.58324 -10.4992 35.6243 TIMING: 219000 CPU: 573.395, 0.00259899/step Wall: 573.395, 0.00259899/step, 7.06131 hours remaining, 204.292969 MB of memory in use. ENERGY: 219000 660.8183 1880.0111 1836.6309 110.7566 -213337.8516 18180.2737 0.0000 0.0000 34320.5482 -156348.8128 297.1156 -190669.3610 -156270.8973 298.1762 -44.9612 -11.3764 560202.0957 -4.4176 -4.4888 PRESSURE: 220000 -18.0734 38.5527 -63.5405 38.552 126.705 69.8949 -63.5399 69.8944 56.9606 GPRESSURE: 220000 -29.2283 94.0797 -72.697 26.8456 149.335 31.1742 15.0591 44.341 139.213 PRESSAVG: 220000 5.7988 37.1548 1.11453 37.1548 -14.9831 34.6359 1.11456 34.6359 -5.67632 GPRESSAVG: 220000 5.61071 36.9091 0.571355 37.061 -15.041 34.3947 1.35646 34.9429 -5.57434 TIMING: 220000 CPU: 575.993, 0.00259802/step Wall: 575.993, 0.00259802/step, 7.05795 hours remaining, 204.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220000 624.1324 1909.2426 1841.0384 111.1277 -213541.5203 18450.5348 0.0000 0.0000 34374.2003 -156231.2441 297.5801 -190605.4444 -156135.0426 297.9368 55.1975 86.4401 562851.6931 -4.9536 -5.0015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 580.098 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 580.098 LDB: =============== DONE WITH MIGRATION ================ 580.099 LDB: ============= START OF LOAD BALANCING ============== 580.359 LDB: Largest compute 5798 load 0.024386 is 20.4% of average load 0.119295 LDB: Average compute 0.001360 is 1.1% of average load 0.119295 LDB: TIME 580.363 LOAD: AVG 0.119295 MAX 0.178409 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.934 MB LDB: TIME 580.363 LOAD: AVG 0.119295 MAX 0.17841 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.934 MB LDB: TIME 580.363 LOAD: AVG 0.119295 MAX 0.17841 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 580.365 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 580.37 PRESSURE: 221000 -239.599 24.1379 8.76591 24.1377 299.309 -64.4189 8.76574 -64.4186 -114.934 GPRESSURE: 221000 -155.857 47.631 -45.2885 110.73 286.755 -78.1122 10.9603 -0.980616 -75.1175 PRESSAVG: 221000 -21.5839 10.0157 -13.0169 10.0157 36.1036 24.9255 -13.0169 24.9255 -3.85297 GPRESSAVG: 221000 -21.3342 10.068 -12.4991 10.0984 36.1204 24.8409 -12.922 24.6522 -3.8321 TIMING: 221000 CPU: 578.675, 0.00268185/step Wall: 578.675, 0.00268185/step, 7.28494 hours remaining, 203.667969 MB of memory in use. ENERGY: 221000 668.1456 1831.1814 1862.4246 104.7616 -213573.5653 18381.2682 0.0000 0.0000 34579.9093 -156145.8746 299.3609 -190725.7839 -156049.2544 297.5943 -18.4078 18.5933 561352.3624 3.5556 3.6514 PRESSURE: 222000 92.4369 95.5596 57.496 95.56 -161.702 -59.0885 57.4961 -59.0872 -25.5421 GPRESSURE: 222000 117.333 113.747 151.807 21.3099 -98.8289 34.6793 8.13404 -76.9797 -16.7464 PRESSAVG: 222000 11.5606 -0.577026 7.64872 -0.577032 2.50045 -0.192488 7.64871 -0.192482 1.25999 GPRESSAVG: 222000 11.2813 -0.589852 7.62693 -0.977267 2.40264 -0.068685 7.31617 -0.364051 1.54767 TIMING: 222000 CPU: 581.267, 0.0025925/step Wall: 581.267, 0.0025925/step, 7.04152 hours remaining, 203.871094 MB of memory in use. ENERGY: 222000 657.0858 1887.1739 1819.4449 98.9976 -213050.0645 18267.6005 0.0000 0.0000 34303.1911 -156016.5709 296.9654 -190319.7620 -155921.3301 298.6193 -31.6023 0.5859 562053.2892 5.1070 5.0772 PRESSURE: 223000 -90.9163 -20.5251 163.185 -20.5248 -42.9903 -167.717 163.185 -167.718 69.4102 GPRESSURE: 223000 -25.1599 -76.3509 232.052 -51.1269 -55.1795 -222.891 47.1058 -88.8415 103.424 PRESSAVG: 223000 39.854 8.30063 -4.21161 8.30063 -47.7689 13.029 -4.21159 13.029 10.4571 GPRESSAVG: 223000 40.3026 8.96106 -4.33592 8.55214 -47.7012 12.9258 -4.76162 13.0706 10.3917 TIMING: 223000 CPU: 583.859, 0.00259103/step Wall: 583.859, 0.00259103/step, 7.03681 hours remaining, 203.871094 MB of memory in use. ENERGY: 223000 645.1087 1936.8941 1833.9391 118.8158 -212931.2415 18060.9235 0.0000 0.0000 34575.4527 -155760.1076 299.3224 -190335.5603 -155661.5522 298.8385 -21.4988 7.6950 559710.7502 0.8474 0.9977 PRESSURE: 224000 69.911 33.1356 -46.2134 33.1363 33.5837 168.748 -46.212 168.748 -234.194 GPRESSURE: 224000 70.836 30.1127 -30.6703 32.6011 92.5044 106.383 89.4603 155.458 -200.025 PRESSAVG: 224000 33.7808 15.8166 1.08363 15.8166 -17.4425 2.29944 1.08364 2.29943 -11.1326 GPRESSAVG: 224000 33.5127 15.6684 0.865985 16.1596 -17.4394 2.43862 1.49765 2.23804 -11.0036 TIMING: 224000 CPU: 586.435, 0.00257687/step Wall: 586.435, 0.00257687/step, 6.99764 hours remaining, 203.871094 MB of memory in use. ENERGY: 224000 653.6901 1902.4988 1860.9507 105.1794 -212590.0546 18048.4374 0.0000 0.0000 34684.0693 -155335.2290 300.2627 -190019.2983 -155237.1964 299.7202 -43.5665 -12.2280 562019.4119 1.7352 1.6899 LDB: ============= START OF LOAD BALANCING ============== 590.463 LDB: ============== END OF LOAD BALANCING =============== 590.463 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 590.465 LDB: ============= START OF LOAD BALANCING ============== 590.724 LDB: Largest compute 5809 load 0.023699 is 19.9% of average load 0.119302 LDB: Average compute 0.001356 is 1.1% of average load 0.119302 LDB: TIME 590.728 LOAD: AVG 0.119302 MAX 0.18277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.438 MB LDB: TIME 590.728 LOAD: AVG 0.119302 MAX 0.18277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.492 MB LDB: TIME 590.728 LOAD: AVG 0.119302 MAX 0.18277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.492 MB LDB: ============== END OF LOAD BALANCING =============== 590.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 590.735 PRESSURE: 225000 185.72 33.5877 -146.139 33.5884 129.221 -90.3432 -146.138 -90.3402 96.7591 GPRESSURE: 225000 222.774 58.8879 -78.2509 15.2541 175.569 -102.754 -180.951 -159.425 100.026 PRESSAVG: 225000 -11.8396 -12.9383 26.5557 -12.9383 17.2501 -33.969 26.5557 -33.969 -8.0371 GPRESSAVG: 225000 -11.6266 -13.0151 26.5215 -13.0542 17.0864 -33.8817 26.6055 -33.5885 -7.93411 TIMING: 225000 CPU: 589.037, 0.00260136/step Wall: 589.037, 0.00260136/step, 7.06342 hours remaining, 204.179688 MB of memory in use. ENERGY: 225000 599.6811 1937.5892 1838.9590 113.6501 -212950.8907 18357.3174 0.0000 0.0000 34341.4794 -155762.2143 297.2968 -190103.6938 -155660.4475 299.2409 137.2334 166.1232 562519.6027 -0.8755 -0.8248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 225000 WRITING COORDINATES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 226000 12.2787 -46.1778 22.3778 -46.1787 250.076 78.7152 22.3781 78.7171 -38.504 GPRESSURE: 226000 82.6461 -79.4444 52.1257 -69.4354 217.158 63.0291 -18.5289 115.205 39.6756 PRESSAVG: 226000 -5.04085 26.39 -14.8007 26.39 18.2832 -24.1557 -14.8007 -24.1557 -0.809757 GPRESSAVG: 226000 -5.07526 26.301 -14.2495 26.0658 18.3061 -24.2045 -14.974 -24.1427 -0.590614 TIMING: 226000 CPU: 591.657, 0.0026201/step Wall: 591.657, 0.0026201/step, 7.11357 hours remaining, 204.179688 MB of memory in use. ENERGY: 226000 615.1261 1922.6674 1841.4274 107.9513 -212889.7132 18158.0922 0.0000 0.0000 34486.0038 -155758.4450 298.5480 -190244.4488 -155661.9760 299.2744 74.6171 113.1601 561281.8937 4.1442 4.2134 PRESSURE: 227000 -265.244 39.029 -89.4266 39.0298 -93.0347 -143.796 -89.4269 -143.797 6.67109 GPRESSURE: 227000 -195.848 8.67449 -124.663 8.54786 -127.889 -139.936 -48.1793 -113.684 74.9237 PRESSAVG: 227000 -27.9292 -0.76996 -0.344825 -0.76995 18.6687 -2.42884 -0.344823 -2.42879 14.7028 GPRESSAVG: 227000 -27.9512 -0.894389 -1.00227 -0.410036 18.8791 -2.3961 0.256315 -2.81964 14.6837 TIMING: 227000 CPU: 594.23, 0.00257346/step Wall: 594.23, 0.00257346/step, 6.98622 hours remaining, 204.179688 MB of memory in use. ENERGY: 227000 619.5958 1908.1475 1841.9115 111.7149 -212710.5836 17936.0278 0.0000 0.0000 34555.2477 -155737.9382 299.1474 -190293.1860 -155636.7094 299.6659 -117.2025 -82.9379 561919.8777 1.8141 1.8705 PRESSURE: 228000 -9.26998 25.8201 -126.383 25.8199 49.3958 93.7427 -126.382 93.7433 -379.253 GPRESSURE: 228000 16.904 16.7979 -80.6827 161.15 112.04 61.5287 -103.376 106.142 -353.925 PRESSAVG: 228000 -26.484 -12.6964 -22.4902 -12.6964 50.4774 19.9415 -22.4901 19.9416 -32.2524 GPRESSAVG: 228000 -26.6885 -12.4551 -21.8419 -12.6891 50.606 19.8383 -22.8061 19.9646 -32.2105 TIMING: 228000 CPU: 596.808, 0.00257815/step Wall: 596.808, 0.00257815/step, 6.99825 hours remaining, 204.179688 MB of memory in use. ENERGY: 228000 697.1660 1887.5734 1798.9706 96.8530 -213359.4524 18273.5236 0.0000 0.0000 34569.4168 -156035.9488 299.2701 -190605.3657 -155943.3370 299.1195 -113.0423 -74.9936 562260.0769 -2.7530 -2.7643 LDB: ============= START OF LOAD BALANCING ============== 600.829 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 600.83 LDB: =============== DONE WITH MIGRATION ================ 600.831 LDB: ============= START OF LOAD BALANCING ============== 601.089 LDB: Largest compute 5798 load 0.023209 is 19.5% of average load 0.119277 LDB: Average compute 0.001360 is 1.1% of average load 0.119277 LDB: TIME 601.093 LOAD: AVG 0.119277 MAX 0.178717 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.207 MB LDB: TIME 601.093 LOAD: AVG 0.119277 MAX 0.178717 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: TIME 601.093 LOAD: AVG 0.119277 MAX 0.178717 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 601.095 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 601.1 PRESSURE: 229000 88.1749 -0.210437 51.7887 -0.209142 172.172 44.9142 51.7894 44.9147 -154.242 GPRESSURE: 229000 133.026 11.7559 60.5919 -9.95624 224.702 103.052 7.27322 -24.0697 -147.817 PRESSAVG: 229000 1.12223 16.5825 -11.9708 16.5825 -12.6414 11.1853 -11.9708 11.1852 28.8161 GPRESSAVG: 229000 1.34801 16.2459 -12.1358 16.5594 -12.7334 11.1376 -12.1615 10.9194 28.7436 TIMING: 229000 CPU: 599.398, 0.00258922/step Wall: 599.398, 0.00258922/step, 7.02758 hours remaining, 204.437500 MB of memory in use. ENERGY: 229000 621.7271 1910.9236 1834.2548 102.8256 -213490.1953 18281.5964 0.0000 0.0000 34592.9081 -156145.9596 299.4735 -190738.8677 -156053.3959 298.2934 35.3682 69.9701 561168.4106 5.7657 5.7861 PRESSURE: 230000 -319.065 -8.00227 79.4129 -8.00155 -45.5089 14.778 79.4132 14.777 -6.05669 GPRESSURE: 230000 -256.005 38.6293 101.429 -41.1783 -63.7894 10.0136 5.57293 -33.8228 46.1404 PRESSAVG: 230000 -14.033 -7.15431 -2.80134 -7.15431 -3.80994 -2.27378 -2.80137 -2.27371 31.596 GPRESSAVG: 230000 -14.2425 -6.54333 -2.52199 -7.26351 -3.66725 -2.35886 -3.22224 -2.12753 31.7557 TIMING: 230000 CPU: 601.985, 0.00258778/step Wall: 601.985, 0.00258778/step, 7.02295 hours remaining, 204.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230000 675.1729 1885.5318 1830.1954 102.4355 -212839.3684 17906.2161 0.0000 0.0000 34431.5430 -156008.2738 298.0765 -190439.8168 -155912.7762 298.4185 -123.5436 -91.2180 560705.2295 4.5844 4.6153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 230000 WRITING COORDINATES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 231000 178.071 7.06521 -47.1742 7.06549 88.2368 157.924 -47.1745 157.924 130.049 GPRESSURE: 231000 217.499 0.149813 -66.5264 -12.4751 145.564 335.093 -106.333 108.991 143.351 PRESSAVG: 231000 -16.738 -10.3576 12.5576 -10.3576 17.017 19.5467 12.5577 19.5467 -18.516 GPRESSAVG: 231000 -16.6003 -11.0685 12.5171 -10.0041 16.9003 19.8402 13.2238 19.4049 -18.3599 TIMING: 231000 CPU: 604.579, 0.00259383/step Wall: 604.579, 0.00259383/step, 7.03865 hours remaining, 204.437500 MB of memory in use. ENERGY: 231000 637.5430 1901.5512 1849.1496 103.9715 -213624.2231 18535.8227 0.0000 0.0000 34586.2756 -156009.9095 299.4160 -190596.1852 -155919.9149 298.4592 132.1188 168.8045 561634.0117 -6.0790 -6.0200 PRESSURE: 232000 209.557 -14.1585 155.856 -14.1602 -15.0249 -76.9029 155.856 -76.9029 -199.209 GPRESSURE: 232000 276.994 -0.960479 205.976 -16.5031 23.379 -24.4387 115.566 -103.933 -196.358 PRESSAVG: 232000 12.8155 13.9313 14.2622 13.9313 15.2461 0.375992 14.2622 0.375999 -12.0806 GPRESSAVG: 232000 13.0663 14.242 14.0571 13.5764 15.2865 -0.302662 13.5685 0.799931 -12.1759 TIMING: 232000 CPU: 607.164, 0.00258429/step Wall: 607.164, 0.00258429/step, 7.01205 hours remaining, 204.437500 MB of memory in use. ENERGY: 232000 623.7074 1823.2170 1846.7903 113.1565 -212737.5020 17924.0664 0.0000 0.0000 34489.9900 -155916.5743 298.5825 -190406.5643 -155823.9293 298.8012 -1.5590 34.6715 561524.6569 5.3270 5.3923 LDB: ============= START OF LOAD BALANCING ============== 611.186 LDB: ============== END OF LOAD BALANCING =============== 611.186 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 611.188 LDB: ============= START OF LOAD BALANCING ============== 611.446 LDB: Largest compute 5809 load 0.023315 is 19.6% of average load 0.119214 LDB: Average compute 0.001360 is 1.1% of average load 0.119214 LDB: TIME 611.449 LOAD: AVG 0.119214 MAX 0.179012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.75 MB LDB: TIME 611.45 LOAD: AVG 0.119214 MAX 0.179012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.824 MB LDB: TIME 611.45 LOAD: AVG 0.119214 MAX 0.179012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 611.452 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 611.456 PRESSURE: 233000 217.537 87.6946 60.3684 87.6935 -78.2989 -43.1129 60.3673 -43.1122 110.007 GPRESSURE: 233000 248.457 61.3862 99.5887 99.497 -37.7628 -105.53 -10.42 -23.3128 147.839 PRESSAVG: 233000 26.5456 -0.622195 -1.91422 -0.622204 10.713 13.2174 -1.91421 13.2174 -22.4408 GPRESSAVG: 233000 26.503 -0.564563 -2.04874 -0.514538 10.6848 13.5542 -1.79338 12.6122 -22.0943 TIMING: 233000 CPU: 609.753, 0.00258981/step Wall: 609.753, 0.00258981/step, 7.02629 hours remaining, 205.460938 MB of memory in use. ENERGY: 233000 610.6242 1835.3840 1841.4569 105.7075 -213462.6807 18449.5541 0.0000 0.0000 34525.2862 -156094.6678 298.8881 -190619.9540 -156003.4198 298.7943 83.0817 119.5111 560784.2088 4.9393 5.0311 PRESSURE: 234000 -5.6165 -162.433 110.064 -162.434 -24.0979 28.3142 110.063 28.3142 225.634 GPRESSURE: 234000 35.8923 -211.523 -26.2889 -75.6212 16.6461 7.17798 111.292 16.3085 235.977 PRESSAVG: 234000 6.85379 -10.8556 12.5879 -10.8556 15.0308 2.9459 12.5879 2.94588 -6.38101 GPRESSAVG: 234000 7.18109 -11.3758 12.2128 -10.7358 14.9404 2.78595 12.9301 3.67883 -6.49282 TIMING: 234000 CPU: 612.334, 0.00258072/step Wall: 612.334, 0.00258072/step, 7.00091 hours remaining, 205.664062 MB of memory in use. ENERGY: 234000 630.9105 1864.5941 1823.9458 128.5920 -213220.9632 18403.9730 0.0000 0.0000 34314.0060 -156054.9417 297.0590 -190368.9477 -155967.9119 298.2782 65.3064 96.1717 562773.9744 5.1678 5.2096 PRESSURE: 235000 203.542 -8.08963 68.8443 -8.08977 307.095 -63.4062 68.8451 -63.4051 -23.7941 GPRESSURE: 235000 259.152 -20.523 51.2459 -24.9247 288.495 52.8385 122.193 -147.035 32.8392 PRESSAVG: 235000 68.3025 -11.5063 -3.30091 -11.5063 -20.1894 1.52477 -3.30089 1.52479 -30.35 GPRESSAVG: 235000 68.1078 -11.1175 -2.64175 -11.9759 -20.174 2.08115 -3.26142 0.897931 -30.4153 TIMING: 235000 CPU: 614.925, 0.00259101/step Wall: 614.925, 0.00259101/step, 7.02811 hours remaining, 205.664062 MB of memory in use. ENERGY: 235000 640.9071 1879.1120 1830.0912 110.5238 -213278.4612 18380.4980 0.0000 0.0000 34449.5682 -155987.7609 298.2326 -190437.3291 -155892.2460 298.2968 162.2809 193.4954 559618.3042 5.9210 5.8395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 236000 -407.986 6.64987 -76.7284 6.64981 -3.005 -124.788 -76.7277 -124.788 -51.4962 GPRESSURE: 236000 -344.383 -53.861 -173.932 30.7185 60.7296 -141.028 -5.91594 -59.6091 -74.6537 PRESSAVG: 236000 -35.4343 8.38364 16.0792 8.38359 20.8569 20.7613 16.0792 20.7613 16.0491 GPRESSAVG: 236000 -35.3167 8.48787 15.598 8.16029 21.0573 20.1717 15.5846 21.0987 16.0096 TIMING: 236000 CPU: 617.655, 0.00272942/step Wall: 617.655, 0.00272942/step, 7.4028 hours remaining, 205.664062 MB of memory in use. ENERGY: 236000 644.7999 1910.1934 1803.8565 120.6588 -213007.9198 18204.5186 0.0000 0.0000 34305.9285 -156017.9641 296.9891 -190323.8926 -155923.5976 298.7901 -154.1623 -119.4356 564868.7510 0.4906 0.5834 LDB: ============= START OF LOAD BALANCING ============== 621.676 LDB: ============== END OF LOAD BALANCING =============== 621.676 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 621.678 LDB: ============= START OF LOAD BALANCING ============== 621.936 LDB: Largest compute 5809 load 0.021969 is 18.4% of average load 0.119359 LDB: Average compute 0.001353 is 1.1% of average load 0.119359 LDB: TIME 621.94 LOAD: AVG 0.119359 MAX 0.181499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.289 MB LDB: TIME 621.94 LOAD: AVG 0.119359 MAX 0.181499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.309 MB LDB: TIME 621.94 LOAD: AVG 0.119359 MAX 0.181499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.309 MB LDB: ============== END OF LOAD BALANCING =============== 621.942 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 621.946 PRESSURE: 237000 -74.7687 -34.804 241.658 -34.8043 44.7732 -8.02885 241.658 -8.02802 -25.3864 GPRESSURE: 237000 0.255516 -56.55 285.318 85.0886 77.2643 37.0763 316.22 -97.0695 -22.2277 PRESSAVG: 237000 -26.5343 14.005 29.0911 14.005 17.2164 -14.6344 29.0911 -14.6344 4.71878 GPRESSAVG: 237000 -26.4668 13.5024 29.5289 14.5129 17.2842 -14.5099 29.1351 -15.1437 4.59948 TIMING: 237000 CPU: 620.24, 0.00258546/step Wall: 620.24, 0.00258546/step, 7.01162 hours remaining, 204.546875 MB of memory in use. ENERGY: 237000 652.1506 1903.5147 1859.5338 107.0842 -213121.0299 18353.9881 0.0000 0.0000 34317.0155 -155927.7430 297.0850 -190244.7585 -155831.9182 298.6148 -18.4606 18.4307 562466.6923 -1.5330 -1.5277 PRESSURE: 238000 -9.4517 -65.1546 24.3189 -65.1553 174.802 -158.74 24.3191 -158.739 -81.5291 GPRESSURE: 238000 37.7704 -73.2566 50.9844 -4.3023 262.8 -72.9368 44.3944 -130.971 -111.802 PRESSAVG: 238000 -22.7116 2.98865 22.0813 2.98864 4.84279 2.21517 22.0813 2.21515 33.5242 GPRESSAVG: 238000 -22.5981 3.26111 21.7693 2.80664 4.86051 2.39444 21.6368 2.30632 33.4984 TIMING: 238000 CPU: 622.816, 0.00257622/step Wall: 622.816, 0.00257622/step, 6.98586 hours remaining, 204.691406 MB of memory in use. ENERGY: 238000 607.6549 1876.7229 1803.0356 96.1921 -212597.0201 18067.3592 0.0000 0.0000 34292.6377 -155853.4176 296.8740 -190146.0553 -155757.9517 298.3853 27.9405 62.9228 561976.1147 5.2185 5.2536 PRESSURE: 239000 281.127 79.4576 56.6496 79.4581 12.6709 -129.112 56.6498 -129.112 220.487 GPRESSURE: 239000 318.202 54.9892 68.4788 36.6976 54.0558 -185.579 9.96279 -60.5178 235.743 PRESSAVG: 239000 7.70351 -16.6075 33.4344 -16.6075 26.4978 1.49396 33.4344 1.49394 -19.8678 GPRESSAVG: 239000 7.49197 -16.561 33.5612 -16.4597 26.4675 0.889302 33.5143 1.80834 -19.6893 TIMING: 239000 CPU: 625.399, 0.00258326/step Wall: 625.399, 0.00258326/step, 7.00421 hours remaining, 204.691406 MB of memory in use. ENERGY: 239000 675.2920 1906.1764 1799.1177 115.3277 -213195.7281 18399.0498 0.0000 0.0000 34813.5934 -155487.1710 301.3840 -190300.7644 -155386.0917 298.6249 171.4281 202.6669 561624.5520 4.7778 4.7567 PRESSURE: 240000 -28.3258 65.3438 -52.6893 65.3446 -82.3319 -36.3959 -52.6883 -36.3951 -99.4171 GPRESSURE: 240000 -24.0309 85.6348 -21.1665 89.148 -35.0639 29.1623 -92.187 -11.4699 -65.2738 PRESSAVG: 240000 -35.7368 37.1173 11.6983 37.1173 27.0342 27.671 11.6983 27.671 36.5724 GPRESSAVG: 240000 -35.5792 37.1226 11.3469 36.9511 26.908 28.2562 11.9491 27.2001 36.3863 TIMING: 240000 CPU: 627.984, 0.00258494/step Wall: 627.984, 0.00258494/step, 7.00806 hours remaining, 204.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240000 660.1948 1900.1778 1831.7933 109.6752 -213136.6509 18216.6037 0.0000 0.0000 34710.8837 -155707.3224 300.4948 -190418.2061 -155610.4512 299.2539 -70.0249 -41.4562 563288.2039 9.2899 9.2383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 632.073 LDB: ============== END OF LOAD BALANCING =============== 632.073 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 632.074 LDB: ============= START OF LOAD BALANCING ============== 632.337 LDB: Largest compute 5797 load 0.023068 is 19.3% of average load 0.119267 LDB: Average compute 0.001348 is 1.1% of average load 0.119267 LDB: TIME 632.34 LOAD: AVG 0.119267 MAX 0.186963 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.465 MB LDB: TIME 632.341 LOAD: AVG 0.119267 MAX 0.186963 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.539 MB LDB: TIME 632.341 LOAD: AVG 0.119267 MAX 0.186963 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.539 MB LDB: ============== END OF LOAD BALANCING =============== 632.343 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 632.347 PRESSURE: 241000 170.536 65.5773 -94.3235 65.5763 -194.296 26.6281 -94.323 26.6281 -71.9233 GPRESSURE: 241000 212.396 137.422 -89.0891 66.0794 -160.254 84.215 -81.1578 22.9353 -36.7538 PRESSAVG: 241000 -7.28644 33.3527 -12.6904 33.3527 -7.41512 -2.09206 -12.6904 -2.09205 24.0524 GPRESSAVG: 241000 -7.38242 33.5653 -12.7045 33.1854 -7.32534 -2.06099 -12.8555 -1.98492 23.8788 TIMING: 241000 CPU: 630.659, 0.0026741/step Wall: 630.659, 0.0026741/step, 7.24905 hours remaining, 205.777344 MB of memory in use. ENERGY: 241000 677.4362 1946.5342 1818.5622 115.7728 -212586.8935 18042.4555 0.0000 0.0000 34515.9644 -155470.1682 298.8074 -189986.1326 -155380.0822 300.0507 -31.8944 5.1293 562404.7180 3.1170 3.0570 PRESSURE: 242000 -46.2321 24.4027 1.31618 24.402 -96.0702 -0.747921 1.31576 -0.7482 -207.533 GPRESSURE: 242000 -71.8433 89.8928 -5.78286 -10.851 -49.8319 15.7908 -14.3659 4.06819 -123.484 PRESSAVG: 242000 8.20984 6.01763 -4.48641 6.01759 13.0446 -4.1083 -4.4864 -4.10827 -15.7146 GPRESSAVG: 242000 8.15229 5.72328 -4.37331 5.95019 12.726 -4.17036 -4.60199 -4.17668 -15.6396 TIMING: 242000 CPU: 633.244, 0.0025857/step Wall: 633.244, 0.0025857/step, 7.00867 hours remaining, 205.847656 MB of memory in use. ENERGY: 242000 642.5020 1829.0182 1833.8270 122.1708 -212828.8479 18074.3777 0.0000 0.0000 34660.9257 -155666.0266 300.0623 -190326.9522 -155571.7515 299.6862 -116.6119 -81.7198 563257.2273 1.8466 1.7462 PRESSURE: 243000 -133.794 143.768 -144.77 143.766 138.529 -152.755 -144.769 -152.755 298.663 GPRESSURE: 243000 -95.2848 179.262 -96.3021 154.528 176.011 -156.345 -137.614 -228.073 321.867 PRESSAVG: 243000 42.0013 -7.18904 -13.3602 -7.18906 -25.1347 0.745647 -13.3602 0.745653 -8.48214 GPRESSAVG: 243000 42.1856 -7.31311 -12.9748 -6.58285 -24.9528 0.586706 -13.9165 0.679281 -8.76219 TIMING: 243000 CPU: 635.833, 0.002589/step Wall: 635.833, 0.002589/step, 7.01692 hours remaining, 205.847656 MB of memory in use. ENERGY: 243000 641.6603 1906.4286 1816.5669 104.1356 -213129.0608 18388.8488 0.0000 0.0000 34394.6910 -155876.7296 297.7575 -190271.4206 -155788.9155 298.9231 101.1327 134.1978 560990.8758 2.7948 2.8235 PRESSURE: 244000 22.428 -75.3747 11.9305 -75.3755 96.8094 -159.641 11.9299 -159.641 178.102 GPRESSURE: 244000 84.2163 -188.634 -27.3073 -43.0069 131.926 -53.0316 49.0342 -148.941 178.528 PRESSAVG: 244000 -28.5825 -1.84697 6.36019 -1.84699 9.78344 -25.9339 6.36012 -25.9339 13.6999 GPRESSAVG: 244000 -28.7647 -1.79765 6.30379 -2.4146 9.87155 -26.0496 6.71031 -25.8975 13.946 TIMING: 244000 CPU: 638.425, 0.00259213/step Wall: 638.425, 0.00259213/step, 7.02466 hours remaining, 205.847656 MB of memory in use. ENERGY: 244000 633.0349 1821.5859 1843.6027 112.7875 -213428.8451 18569.5774 0.0000 0.0000 34537.7212 -155910.5354 298.9957 -190448.2566 -155813.5484 298.6294 99.1133 131.5569 561727.8010 -1.6997 -1.6491 LDB: ============= START OF LOAD BALANCING ============== 642.454 LDB: ============== END OF LOAD BALANCING =============== 642.454 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 642.456 LDB: ============= START OF LOAD BALANCING ============== 642.714 LDB: Largest compute 5797 load 0.024386 is 20.4% of average load 0.119301 LDB: Average compute 0.001356 is 1.1% of average load 0.119301 LDB: TIME 642.718 LOAD: AVG 0.119301 MAX 0.184019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 642.718 LOAD: AVG 0.119301 MAX 0.184019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.242 MB LDB: TIME 642.718 LOAD: AVG 0.119301 MAX 0.184019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.242 MB LDB: ============== END OF LOAD BALANCING =============== 642.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 642.724 PRESSURE: 245000 188.14 -38.6941 39.067 -38.6936 306.922 -53.6283 39.0663 -53.6292 70.1424 GPRESSURE: 245000 189.933 43.9387 34.7851 -19.1312 372.493 -42.4478 50.7656 -51.7663 100.86 PRESSAVG: 245000 4.97584 5.14145 -11.6792 5.14145 -13.0182 36.4577 -11.6792 36.4577 13.6498 GPRESSAVG: 245000 5.21053 4.74882 -11.6614 5.42633 -12.8941 36.4691 -11.6702 36.0338 13.1725 TIMING: 245000 CPU: 641.03, 0.00260503/step Wall: 641.03, 0.00260503/step, 7.05891 hours remaining, 205.003906 MB of memory in use. ENERGY: 245000 635.1297 1873.1571 1821.7605 104.6038 -213012.6446 18389.8532 0.0000 0.0000 34392.9116 -155795.2286 297.7421 -190188.1402 -155700.0714 298.8659 188.4016 221.0953 560217.7979 1.8692 1.8296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 245000 WRITING COORDINATES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 246000 -36.5672 21.9786 1.42027 21.977 164.973 89.7593 1.41974 89.7594 128.857 GPRESSURE: 246000 22.7595 38.4174 20.5402 74.124 167.597 75.1003 -0.145476 184.587 174.745 PRESSAVG: 246000 -32.2876 8.76444 -1.77233 8.76442 -1.12501 -4.42764 -1.77233 -4.42765 34.5515 GPRESSAVG: 246000 -32.5607 8.95163 -1.83965 8.46183 -1.11635 -4.46493 -1.90477 -3.99347 34.8723 TIMING: 246000 CPU: 643.634, 0.0026032/step Wall: 643.634, 0.0026032/step, 7.05323 hours remaining, 205.332031 MB of memory in use. ENERGY: 246000 639.4190 1878.6627 1841.1855 107.6332 -213339.0342 18481.8195 0.0000 0.0000 34740.9171 -155649.3973 300.7548 -190390.3144 -155559.3402 299.2597 85.7543 121.7006 561732.6880 0.3796 0.3984 PRESSURE: 247000 -38.3955 84.8819 -14.8811 84.8818 -7.69499 -19.6286 -14.8806 -19.6298 -166.887 GPRESSURE: 247000 2.44241 52.1793 -27.2586 116.024 39.3303 -13.2197 -5.44001 22.999 -147.454 PRESSAVG: 247000 6.56974 -29.2559 -33.6177 -29.2559 -4.59571 20.3512 -33.6177 20.3512 -21.6126 GPRESSAVG: 247000 6.49016 -29.7665 -33.5532 -28.7173 -4.76933 20.4994 -33.7768 20.6907 -21.6491 TIMING: 247000 CPU: 646.23, 0.0025963/step Wall: 646.23, 0.0025963/step, 7.0338 hours remaining, 205.332031 MB of memory in use. ENERGY: 247000 641.7658 1974.6634 1830.4085 103.2398 -213064.0242 18181.3424 0.0000 0.0000 34447.4699 -155885.1344 298.2144 -190332.6043 -155791.8973 299.3341 -70.9924 -35.2272 562227.4454 -6.5462 -6.6427 PRESSURE: 248000 -151.586 22.6932 4.82742 22.6946 -193.812 94.8094 4.82798 94.8099 -100.944 GPRESSURE: 248000 -163.86 -44.8171 -14.9201 -66.8081 -168.267 69.5682 18.3695 124.962 -21.127 PRESSAVG: 248000 -23.2332 28.1577 12.4136 28.1577 22.9158 -1.22177 12.4136 -1.22175 4.19777 GPRESSAVG: 248000 -23.2267 28.2985 12.7265 27.6327 22.9089 -1.16837 12.3199 -1.55718 4.17225 TIMING: 248000 CPU: 648.823, 0.00259355/step Wall: 648.823, 0.00259355/step, 7.02565 hours remaining, 205.332031 MB of memory in use. ENERGY: 248000 650.4973 1903.1203 1830.2588 101.0091 -212912.7541 17883.8060 0.0000 0.0000 34735.6949 -155808.3677 300.7096 -190544.0625 -155713.4692 299.2968 -148.7806 -117.7512 561774.9750 1.2934 1.2848 LDB: ============= START OF LOAD BALANCING ============== 652.849 LDB: ============== END OF LOAD BALANCING =============== 652.85 LDB: =============== DONE WITH MIGRATION ================ 652.851 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 653.111 LDB: Largest compute 5797 load 0.025803 is 21.6% of average load 0.119248 LDB: Average compute 0.001357 is 1.1% of average load 0.119248 LDB: TIME 653.114 LOAD: AVG 0.119248 MAX 0.184727 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.754 MB LDB: TIME 653.115 LOAD: AVG 0.119248 MAX 0.184727 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.754 MB LDB: TIME 653.115 LOAD: AVG 0.119248 MAX 0.184727 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.754 MB LDB: ============== END OF LOAD BALANCING =============== 653.116 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 653.121 PRESSURE: 249000 -9.95912 18.2009 -3.34875 18.2006 91.8284 -73.4078 -3.3491 -73.4079 87.1154 GPRESSURE: 249000 44.7877 5.98444 45.5841 37.0396 126.055 -133.17 -56.9121 -42.6023 87.6139 PRESSAVG: 249000 -6.42004 -12.6468 17.5869 -12.6468 14.8301 0.378286 17.5869 0.378343 1.74081 GPRESSAVG: 249000 -6.57708 -12.5414 17.1497 -12.5706 14.7436 0.572334 17.5919 0.614958 1.66609 TIMING: 249000 CPU: 651.427, 0.00260364/step Wall: 651.427, 0.00260364/step, 7.05225 hours remaining, 203.671875 MB of memory in use. ENERGY: 249000 655.2619 1909.7951 1826.4086 92.3902 -213171.0516 18349.9021 0.0000 0.0000 34535.9678 -155801.3259 298.9805 -190337.2937 -155710.8736 299.0814 56.3282 86.1523 561335.6024 3.3836 3.2775 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 250000 202.138 85.5291 -71.2605 85.5298 76.3908 -21.4263 -71.2606 -21.4273 140.113 GPRESSURE: 250000 236.763 100.696 -62.2412 151.547 128.15 10.9196 11.2831 -28.2259 163.177 PRESSAVG: 250000 5.93112 48.7868 6.70828 48.7868 -16.6485 -0.0381081 6.70831 -0.0380769 8.30327 GPRESSAVG: 250000 5.93838 48.776 7.22261 48.7122 -16.503 0.496392 6.2859 -0.188008 8.08858 TIMING: 250000 CPU: 654.122, 0.00269519/step Wall: 654.122, 0.00269519/step, 7.29948 hours remaining, 203.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250000 627.1263 1877.4636 1823.8885 101.5927 -212490.1733 18037.2164 0.0000 0.0000 34681.9228 -155340.9630 300.2441 -190022.8858 -155242.7128 299.9405 139.5473 176.0302 561751.3106 -0.8047 -0.8253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 PRESSURE: 251000 23.9122 -20.0851 16.6662 -20.085 -212.348 23.7585 16.6666 23.7581 -189.348 GPRESSURE: 251000 35.7489 22.3441 27.2021 -32.9348 -157.696 133.354 -53.0447 7.47707 -162.83 PRESSAVG: 251000 28.3576 9.88857 -2.50959 9.88857 -1.5986 1.65124 -2.5096 1.65125 -28.8173 GPRESSAVG: 251000 28.3012 9.91275 -2.87905 10.271 -1.58431 1.41624 -2.49714 2.09029 -28.8215 TIMING: 251000 CPU: 656.716, 0.00259327/step Wall: 656.716, 0.00259327/step, 7.02273 hours remaining, 203.671875 MB of memory in use. ENERGY: 251000 641.7986 1925.7966 1821.1814 114.9699 -212308.2499 17913.3720 0.0000 0.0000 34663.3926 -155227.7388 300.0837 -189891.1314 -155131.3860 300.1491 -125.9282 -94.9256 562753.4109 -0.6861 -0.7016 PRESSURE: 252000 -242.476 37.698 46.8738 37.6973 9.0646 67.5009 46.8738 67.5014 -94.862 GPRESSURE: 252000 -211.56 -36.6965 69.2771 17.3242 18.8994 48.1586 4.49148 64.417 -47.9299 PRESSAVG: 252000 28.2095 31.6969 13.7149 31.6969 -17.0826 -3.98055 13.7149 -3.98058 -7.20893 GPRESSAVG: 252000 28.3099 31.6911 13.7348 31.5488 -17.1585 -4.58283 14.1347 -4.04841 -6.99022 TIMING: 252000 CPU: 659.301, 0.00258561/step Wall: 659.301, 0.00258561/step, 7.00125 hours remaining, 203.671875 MB of memory in use. ENERGY: 252000 629.4837 1895.9309 1855.1899 109.9066 -212524.6395 18021.2013 0.0000 0.0000 34698.7885 -155314.1385 300.3901 -190012.9270 -155211.1062 300.1094 -109.4245 -80.1967 563209.1550 1.3060 1.3871 LDB: ============= START OF LOAD BALANCING ============== 663.327 LDB: ============== END OF LOAD BALANCING =============== 663.327 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 663.329 LDB: ============= START OF LOAD BALANCING ============== 663.589 LDB: Largest compute 5797 load 0.025828 is 21.7% of average load 0.119280 LDB: Average compute 0.001351 is 1.1% of average load 0.119280 LDB: TIME 663.592 LOAD: AVG 0.11928 MAX 0.186444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.465 MB LDB: TIME 663.593 LOAD: AVG 0.11928 MAX 0.186444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.668 MB LDB: TIME 663.593 LOAD: AVG 0.11928 MAX 0.186444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 663.595 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 663.599 PRESSURE: 253000 100.727 -95.8779 123.287 -95.879 134.092 -32.7227 123.287 -32.7229 -240.514 GPRESSURE: 253000 100.487 -86.4209 99.3535 -62.3069 127.016 10.1333 95.1768 -58.6016 -141.189 PRESSAVG: 253000 -16.4799 -1.83159 -1.86041 -1.83158 -7.05495 10.9575 -1.86044 10.9574 8.24655 GPRESSAVG: 253000 -16.6413 -1.84821 -2.05477 -1.65376 -7.09992 11.3989 -1.76889 10.9517 8.53623 TIMING: 253000 CPU: 661.906, 0.00260529/step Wall: 661.906, 0.00260529/step, 7.05382 hours remaining, 205.273438 MB of memory in use. ENERGY: 253000 648.4964 1982.8829 1850.0366 103.6772 -212667.4940 17976.2926 0.0000 0.0000 34488.1977 -155617.9106 298.5670 -190106.1083 -155527.2025 299.5403 -1.8982 28.7713 563175.5689 -5.0961 -5.0683 PRESSURE: 254000 164.983 -113.758 -55.6426 -113.759 -251.137 -113.731 -55.6418 -113.73 315.082 GPRESSURE: 254000 160.503 -130.628 12.5548 -82.4626 -183.816 -155.403 -114.803 -20.4805 343.966 PRESSAVG: 254000 -6.84735 0.280566 12.1757 0.280561 -25.4415 -28.8469 12.1757 -28.8469 26.9953 GPRESSAVG: 254000 -6.83399 0.343313 12.7206 0.306806 -25.4768 -28.4006 12.0175 -29.0331 26.8421 TIMING: 254000 CPU: 664.505, 0.0025982/step Wall: 664.505, 0.0025982/step, 7.03391 hours remaining, 205.273438 MB of memory in use. ENERGY: 254000 655.8689 1907.7586 1828.3345 107.2841 -213133.7275 18246.6411 0.0000 0.0000 34359.9226 -156027.9177 297.4565 -190387.8403 -155934.1084 298.2432 76.3093 106.8844 562104.4021 -1.7645 -1.8229 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 255000 -76.3813 131.246 -6.04251 131.247 -176.414 101.406 -6.04235 101.406 -90.4886 GPRESSURE: 255000 -61.4923 103.868 81.7638 143.05 -123.04 51.6301 -50.7295 125.426 -52.205 PRESSAVG: 255000 36.3836 3.63071 11.3123 3.63074 -44.3157 8.99055 11.3123 8.99053 6.96672 GPRESSAVG: 255000 36.5191 3.57488 10.4599 3.67572 -44.3697 8.55266 11.2612 9.01801 6.72432 TIMING: 255000 CPU: 667.126, 0.00262104/step Wall: 667.126, 0.00262104/step, 7.09502 hours remaining, 205.273438 MB of memory in use. ENERGY: 255000 678.0411 1926.0479 1841.7152 102.8188 -213200.3400 18209.5537 0.0000 0.0000 34541.0957 -155901.0676 299.0249 -190442.1633 -155803.4539 298.3795 -114.4279 -78.9125 561241.5258 -0.3218 -0.3754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 256000 -76.6933 187.985 43.3169 187.983 232.759 -20.1193 43.3172 -20.1186 -82.7637 GPRESSURE: 256000 5.91139 147.692 74.3663 230.087 223.455 34.3335 -3.41359 0.364356 -64.399 PRESSAVG: 256000 7.60773 35.1841 -1.89955 35.1841 12.9957 60.387 -1.89957 60.387 -11.1015 GPRESSAVG: 256000 7.31891 35.0679 -1.73794 35.436 13.0467 60.2376 -1.53213 60.3432 -10.9896 TIMING: 256000 CPU: 669.722, 0.00259665/step Wall: 669.722, 0.00259665/step, 7.02827 hours remaining, 205.273438 MB of memory in use. ENERGY: 256000 655.9156 1894.7912 1826.6265 116.9886 -213170.8191 18143.5525 0.0000 0.0000 34627.2030 -155905.7416 299.7704 -190532.9447 -155810.6295 299.1512 24.4339 54.9890 560933.9250 3.1673 3.1254 LDB: ============= START OF LOAD BALANCING ============== 673.75 LDB: ============== END OF LOAD BALANCING =============== 673.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 673.751 LDB: ============= START OF LOAD BALANCING ============== 674.01 LDB: Largest compute 5797 load 0.024865 is 20.8% of average load 0.119278 LDB: Average compute 0.001355 is 1.1% of average load 0.119278 LDB: TIME 674.014 LOAD: AVG 0.119278 MAX 0.185417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.273 MB LDB: TIME 674.014 LOAD: AVG 0.119278 MAX 0.185417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.273 MB LDB: TIME 674.014 LOAD: AVG 0.119278 MAX 0.185417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 674.016 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 674.021 PRESSURE: 257000 201.857 -41.8574 80.1882 -41.8569 213.521 17.3494 80.1883 17.349 38.08 GPRESSURE: 257000 236.915 -65.8575 94.5716 -70.6457 254.353 5.65497 34.7477 -31.0468 59.803 PRESSAVG: 257000 1.46851 -6.52346 26.8719 -6.52342 -21.8616 -2.0768 26.8719 -2.07682 9.86493 GPRESSAVG: 257000 1.54889 -6.35083 26.88 -6.7825 -21.7363 -2.37999 26.6434 -1.69978 9.49412 TIMING: 257000 CPU: 672.325, 0.00260232/step Wall: 672.325, 0.00260232/step, 7.0429 hours remaining, 205.726562 MB of memory in use. ENERGY: 257000 667.4806 1956.4936 1838.9533 112.2262 -213600.4507 18478.4503 0.0000 0.0000 34563.5475 -155983.2992 299.2193 -190546.8467 -155886.0166 298.6770 151.1525 183.6904 560969.2313 -3.5094 -3.5644 PRESSURE: 258000 -193.548 26.9182 -265.645 26.9183 -34.8756 -102.382 -265.645 -102.383 -147.551 GPRESSURE: 258000 -113.867 44.2685 -180.379 -30.7152 1.54955 -128.375 -235.365 -56.6474 -174.217 PRESSAVG: 258000 4.66352 -7.50782 1.16428 -7.5078 -6.86951 -13.6751 1.16428 -13.6751 -2.55293 GPRESSAVG: 258000 4.64963 -7.38793 1.59656 -7.5994 -7.01348 -13.2991 1.28609 -14.0849 -2.48343 TIMING: 258000 CPU: 674.917, 0.00259269/step Wall: 674.917, 0.00259269/step, 7.01611 hours remaining, 205.726562 MB of memory in use. ENERGY: 258000 660.7181 1882.0866 1849.1756 112.1739 -212997.8678 18149.3603 0.0000 0.0000 34182.2540 -156162.0992 295.9184 -190344.3532 -156064.9911 298.4528 -125.3248 -95.5115 563465.8804 -1.5863 -1.6158 PRESSURE: 259000 -268.923 102.559 -46.1139 102.559 -34.406 -134.1 -46.1143 -134.101 -306.974 GPRESSURE: 259000 -246.805 202.571 94.7856 24.4265 -40.7201 -77.1647 -51.0706 -135.398 -232.604 PRESSAVG: 259000 -4.38006 -8.25032 17.1433 -8.25033 6.52903 -18.1504 17.1433 -18.1504 -18.9603 GPRESSAVG: 259000 -4.4157 -8.3618 16.4164 -7.98776 6.39964 -18.2015 17.1309 -18.1348 -18.6717 TIMING: 259000 CPU: 677.515, 0.00259777/step Wall: 677.515, 0.00259777/step, 7.02913 hours remaining, 205.726562 MB of memory in use. ENERGY: 259000 647.5303 1917.8520 1854.7277 116.6277 -212553.5626 17801.4694 0.0000 0.0000 34495.5628 -155719.7927 298.6307 -190215.3556 -155627.2384 298.8519 -203.4343 -173.3762 562991.5684 -5.6038 -5.5626 PRESSURE: 260000 -109.199 122.507 40.6327 122.507 117.686 -186.696 40.6321 -186.694 6.18109 GPRESSURE: 260000 -75.7164 84.4874 29.0217 108.506 170.855 -121.264 13.1362 -204.866 25.2179 PRESSAVG: 260000 21.1222 -6.05503 8.22234 -6.05505 0.869717 -33.305 8.22238 -33.305 5.84659 GPRESSAVG: 260000 21.1547 -5.87838 8.44554 -6.03343 0.935432 -33.5468 7.84985 -32.9164 5.69458 TIMING: 260000 CPU: 680.114, 0.0025987/step Wall: 680.114, 0.0025987/step, 7.03092 hours remaining, 205.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260000 641.7559 1870.6714 1836.2257 115.0394 -213269.5755 18336.2424 0.0000 0.0000 34437.5411 -156032.0996 298.1284 -190469.6407 -155932.8419 299.1509 4.8893 40.1188 561358.2345 9.2795 9.2616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 684.162 LDB: ============== END OF LOAD BALANCING =============== 684.162 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 684.164 LDB: ============= START OF LOAD BALANCING ============== 684.427 LDB: Largest compute 5797 load 0.026458 is 22.2% of average load 0.119303 LDB: Average compute 0.001353 is 1.1% of average load 0.119303 LDB: TIME 684.43 LOAD: AVG 0.119303 MAX 0.187832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.184 MB LDB: TIME 684.431 LOAD: AVG 0.119303 MAX 0.187832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: TIME 684.431 LOAD: AVG 0.119303 MAX 0.187832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 684.433 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 684.437 PRESSURE: 261000 -303.569 58.2293 39.2959 58.2314 -97.9395 19.5148 39.2964 19.5148 -182.387 GPRESSURE: 261000 -224.23 107.613 -13.2059 -54.8171 -58.2776 -21.5974 52.0454 45.6184 -184.148 PRESSAVG: 261000 -9.74196 12.3605 9.28508 12.3604 32.5122 -2.12762 9.28509 -2.12761 -8.00531 GPRESSAVG: 261000 -9.93462 12.3379 9.20479 12.2329 32.731 -2.0438 9.37711 -2.49415 -8.1801 TIMING: 261000 CPU: 682.751, 0.00263676/step Wall: 682.751, 0.00263676/step, 7.13318 hours remaining, 205.207031 MB of memory in use. ENERGY: 261000 655.7983 1901.5456 1838.9333 108.3955 -212320.5321 17793.1452 0.0000 0.0000 34548.5882 -155474.1261 299.0898 -190022.7142 -155381.0576 298.8671 -194.6319 -155.5519 563565.9043 4.9216 4.8721 PRESSURE: 262000 5.07664 -43.5396 19.212 -43.5391 275.354 31.7425 19.2127 31.7435 35.8173 GPRESSURE: 262000 17.0126 -61.1274 58.7174 -54.0938 290.712 72.7654 30.0498 20.8958 113.215 PRESSAVG: 262000 -12.4229 -0.765558 14.1244 -0.76558 -12.1967 -21.952 14.1244 -21.952 38.5395 GPRESSAVG: 262000 -11.952 -0.680998 14.478 -0.849405 -12.7068 -22.1389 14.0883 -21.4549 38.4436 TIMING: 262000 CPU: 685.352, 0.00260183/step Wall: 685.352, 0.00260183/step, 7.03796 hours remaining, 205.207031 MB of memory in use. ENERGY: 262000 603.1273 1868.4440 1859.6881 104.7433 -212994.4814 18174.6078 0.0000 0.0000 34466.8193 -155917.0515 298.3819 -190383.8709 -155825.2521 299.3984 105.4159 140.3132 561729.4584 4.6400 4.5949 PRESSURE: 263000 120.211 -29.7751 -113.863 -29.7765 236.152 -3.61193 -113.861 -3.61353 -399.439 GPRESSURE: 263000 147.378 -31.8327 -173.879 -90.9028 249.834 72.8385 -36.6636 12.6498 -338.102 PRESSAVG: 263000 -11.5089 -0.393562 16.7689 -0.393575 28.1233 8.44136 16.7688 8.44142 -14.0293 GPRESSAVG: 263000 -11.6743 -0.359655 16.7437 -0.508563 28.3179 8.33169 16.5423 7.82224 -14.0684 TIMING: 263000 CPU: 687.953, 0.00260059/step Wall: 687.953, 0.00260059/step, 7.03386 hours remaining, 205.207031 MB of memory in use. ENERGY: 263000 608.2910 1939.2241 1809.4571 121.4280 -213080.2105 18028.6322 0.0000 0.0000 34420.1627 -156153.0154 297.9780 -190573.1781 -156048.8466 298.5539 -14.3585 19.7034 560856.0221 0.8617 0.8584 PRESSURE: 264000 -5.61968 -33.0214 80.4251 -33.0223 1.91927 3.83209 80.4239 3.83311 -165.23 GPRESSURE: 264000 86.4237 -11.3565 88.6293 -97.8548 -18.1596 17.8061 56.8138 -107.348 -127.833 PRESSAVG: 264000 5.83189 -8.61252 2.34805 -8.61256 5.57412 12.2016 2.34805 12.2016 -13.5823 GPRESSAVG: 264000 5.67607 -8.80712 2.063 -8.28944 5.54987 12.029 2.32716 12.5981 -13.4394 TIMING: 264000 CPU: 690.554, 0.00260106/step Wall: 690.554, 0.00260106/step, 7.03443 hours remaining, 205.207031 MB of memory in use. ENERGY: 264000 647.2414 1941.1009 1844.4805 104.1529 -213103.8064 18135.1221 0.0000 0.0000 34379.9588 -156051.7498 297.6299 -190431.7086 -155954.5047 298.3406 -56.3102 -19.8564 562504.0415 -0.7254 -0.7378 LDB: ============= START OF LOAD BALANCING ============== 694.59 LDB: ============== END OF LOAD BALANCING =============== 694.591 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 694.592 LDB: ============= START OF LOAD BALANCING ============== 694.856 LDB: Largest compute 5797 load 0.026674 is 22.3% of average load 0.119348 LDB: Average compute 0.001355 is 1.1% of average load 0.119348 LDB: TIME 694.86 LOAD: AVG 0.119348 MAX 0.185587 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.953 MB LDB: TIME 694.86 LOAD: AVG 0.119348 MAX 0.185587 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.953 MB LDB: TIME 694.86 LOAD: AVG 0.119348 MAX 0.185587 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.953 MB LDB: ============== END OF LOAD BALANCING =============== 694.862 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 694.867 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 265000 WRITING COORDINATES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 265000 -297.004 9.17727 -193.859 9.17746 -49.2732 19.0051 -193.859 19.004 -207.333 GPRESSURE: 265000 -274.874 56.7283 -204.321 -52.6655 -3.01587 20.473 -150.218 -32.942 -187.288 PRESSAVG: 265000 11.4132 -21.7389 6.33137 -21.739 -11.6522 0.338669 6.33139 0.338649 -1.45841 GPRESSAVG: 265000 11.7744 -21.6869 6.33468 -21.6441 -11.7313 0.44623 5.76587 0.427372 -1.43796 TIMING: 265000 CPU: 693.254, 0.00270018/step Wall: 693.254, 0.00270018/step, 7.30175 hours remaining, 204.878906 MB of memory in use. ENERGY: 265000 689.7587 1992.5261 1816.8732 115.5159 -213307.6401 18150.6981 0.0000 0.0000 34431.4295 -156110.8385 298.0755 -190542.2680 -156019.4369 297.9137 -184.5369 -155.0591 561985.2720 -0.5658 -0.4649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 PRESSURE: 266000 115.13 -4.43301 -114.489 -4.433 168.77 126.554 -114.488 126.556 124.773 GPRESSURE: 266000 194.573 -25.4086 -111.906 22.772 213.242 157.374 -57.8987 50.0227 101.641 PRESSAVG: 266000 -5.92013 34.9454 5.49542 34.9453 -7.19583 2.56076 5.49543 2.56075 29.3926 GPRESSAVG: 266000 -6.12123 34.9491 5.70213 34.945 -7.07143 2.99519 6.34211 2.16091 29.4398 TIMING: 266000 CPU: 695.863, 0.00260909/step Wall: 695.863, 0.00260909/step, 7.0547 hours remaining, 204.878906 MB of memory in use. ENERGY: 266000 665.4751 1876.5539 1846.3909 112.9359 -213362.8652 18352.9053 0.0000 0.0000 34505.0617 -156003.5425 298.7130 -190508.6042 -155903.6627 298.3974 136.2241 169.8185 559620.1262 5.4256 5.4157 PRESSURE: 267000 -25.4863 -59.3211 27.1327 -59.3209 -289.093 33.2654 27.1336 33.265 -323.761 GPRESSURE: 267000 -43.0081 -63.9495 54.6041 -26.5772 -255.379 16.6621 45.1276 28.8919 -237.676 PRESSAVG: 267000 8.99095 -32.1815 -6.69628 -32.1815 -17.1405 -19.2203 -6.69625 -19.2203 -10.911 GPRESSAVG: 267000 8.80517 -32.1643 -6.35745 -32.545 -17.2259 -19.4846 -7.6494 -18.6455 -10.7459 TIMING: 267000 CPU: 698.472, 0.00260856/step Wall: 698.472, 0.00260856/step, 7.05254 hours remaining, 204.878906 MB of memory in use. ENERGY: 267000 636.4407 1918.2643 1824.1189 109.4261 -212845.5660 17817.4723 0.0000 0.0000 34473.5677 -156066.2759 298.4403 -190539.8436 -155974.7736 298.6426 -212.7802 -178.6878 562988.0866 -6.3535 -6.3889 PRESSURE: 268000 160.393 71.6207 -110.715 71.6203 44.9801 58.0786 -110.715 58.0791 59.027 GPRESSURE: 268000 148.678 46.5663 10.1724 39.3192 37.1691 28.1221 -208.659 105.373 173.032 PRESSAVG: 268000 40.8156 19.2575 21.8634 19.2575 -12.7457 9.61212 21.8634 9.61208 -19.2692 GPRESSAVG: 268000 40.8552 19.4697 21.4586 19.5415 -13.1559 9.78656 22.2149 9.55276 -19.1566 TIMING: 268000 CPU: 701.09, 0.00261779/step Wall: 701.09, 0.00261779/step, 7.07677 hours remaining, 204.878906 MB of memory in use. ENERGY: 268000 661.3699 1888.9206 1833.7569 108.6164 -212786.6892 18057.2431 0.0000 0.0000 34750.1441 -155486.6382 300.8347 -190236.7823 -155401.9991 299.4492 88.1335 119.6261 560300.5082 2.9335 2.8475 LDB: ============= START OF LOAD BALANCING ============== 705.13 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 705.13 LDB: =============== DONE WITH MIGRATION ================ 705.132 LDB: ============= START OF LOAD BALANCING ============== 705.396 LDB: Largest compute 5797 load 0.025718 is 21.5% of average load 0.119366 LDB: Average compute 0.001351 is 1.1% of average load 0.119366 LDB: TIME 705.4 LOAD: AVG 0.119366 MAX 0.182178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.184 MB LDB: TIME 705.4 LOAD: AVG 0.119366 MAX 0.182178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: TIME 705.4 LOAD: AVG 0.119366 MAX 0.182178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 705.402 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 705.407 PRESSURE: 269000 123.061 -51.8938 29.0809 -51.8948 -47.2368 86.6075 29.082 86.6076 170.092 GPRESSURE: 269000 127.14 -67.7359 49.3348 -5.79919 -28.8598 52.7365 -3.65213 16.9466 252.63 PRESSAVG: 269000 47.9529 4.49388 8.7112 4.49389 -20.6669 18.7483 8.7112 18.7484 -19.8902 GPRESSAVG: 269000 48.2212 4.63547 8.94658 4.15839 -20.4285 18.6473 8.44082 18.2891 -20.2575 TIMING: 269000 CPU: 703.731, 0.00264145/step Wall: 703.731, 0.00264145/step, 7.13999 hours remaining, 204.695312 MB of memory in use. ENERGY: 269000 653.5671 1947.0152 1826.8066 98.1712 -212641.4286 18194.0717 0.0000 0.0000 34681.3211 -155240.4757 300.2389 -189921.7968 -155150.5620 299.9127 81.9721 116.9703 561395.3087 2.4652 2.5117 PRESSURE: 270000 137.016 29.7218 -44.9437 29.7221 -3.27414 -135.157 -44.9433 -135.158 -18.7395 GPRESSURE: 270000 151.052 66.587 12.4518 -49.8402 57.487 -36.1314 -70.8782 -187.397 -7.28922 PRESSAVG: 270000 -10.7915 28.736 33.6556 28.736 27.191 -2.62571 33.6556 -2.62576 2.76953 GPRESSAVG: 270000 -10.8105 28.9125 33.6334 28.5312 27.1729 -2.67178 34.0725 -2.25726 2.6949 TIMING: 270000 CPU: 706.347, 0.00261635/step Wall: 706.347, 0.00261635/step, 7.07141 hours remaining, 204.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270000 643.5209 1846.5009 1853.6123 111.4718 -212792.3471 18082.9681 0.0000 0.0000 34729.1199 -155525.1533 300.6527 -190254.2731 -155432.8558 300.0259 38.3342 67.0832 560528.9035 6.3897 6.3524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 270000 WRITING COORDINATES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 271000 -32.9486 135.76 -52.6634 135.761 -189.121 63.8439 -52.6642 63.8445 19.2612 GPRESSURE: 271000 -51.2361 135.143 -46.423 260.721 -146.038 52.3502 -21.3205 40.8654 94.1738 PRESSAVG: 271000 -1.34267 -2.24564 22.1167 -2.24564 20.9414 16.0945 22.1167 16.0944 -15.8188 GPRESSAVG: 271000 -1.42226 -2.43575 22.1616 -2.03468 21.1314 15.9536 21.6976 16.1232 -15.7924 TIMING: 271000 CPU: 709.101, 0.00275375/step Wall: 709.101, 0.00275375/step, 7.442 hours remaining, 204.695312 MB of memory in use. ENERGY: 271000 649.6725 1872.6206 1796.2099 124.6501 -212216.8327 17826.5809 0.0000 0.0000 34415.5127 -155531.5860 297.9377 -189947.0987 -155439.0221 299.5719 -67.6029 -34.3667 561818.1320 1.2600 1.3056 PRESSURE: 272000 -8.19637 -84.402 -92.965 -84.4007 -135.139 -28.4745 -92.965 -28.473 109.479 GPRESSURE: 272000 -43.1351 -83.0995 -90.0004 -64.0852 -52.3217 -42.2593 -60.7892 -17.0846 160.622 PRESSAVG: 272000 15.7348 2.47539 -34.6691 2.47538 -7.1794 -8.57685 -34.669 -8.57686 4.40497 GPRESSAVG: 272000 15.842 2.20129 -34.8611 2.14107 -7.32378 -8.40176 -34.4117 -8.48482 4.23131 TIMING: 272000 CPU: 711.721, 0.00261939/step Wall: 711.721, 0.00261939/step, 7.07817 hours remaining, 204.695312 MB of memory in use. ENERGY: 272000 619.8748 1865.1069 1828.0089 105.6237 -212630.2221 17971.6916 0.0000 0.0000 34552.7808 -155687.1354 299.1261 -190239.9162 -155587.9671 300.0083 -11.2854 21.7217 561470.1118 4.3201 4.2499 LDB: ============= START OF LOAD BALANCING ============== 715.751 LDB: ============== END OF LOAD BALANCING =============== 715.752 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 715.753 LDB: ============= START OF LOAD BALANCING ============== 716.015 LDB: Largest compute 5797 load 0.025084 is 21.0% of average load 0.119262 LDB: Average compute 0.001353 is 1.1% of average load 0.119262 LDB: TIME 716.019 LOAD: AVG 0.119262 MAX 0.17942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.207 MB LDB: TIME 716.019 LOAD: AVG 0.119262 MAX 0.17942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.32 MB LDB: TIME 716.019 LOAD: AVG 0.119262 MAX 0.17942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.32 MB LDB: ============== END OF LOAD BALANCING =============== 716.021 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 716.025 PRESSURE: 273000 -136.168 89.6271 -205.598 89.6276 111.436 80.0046 -205.598 80.0051 33.4761 GPRESSURE: 273000 -123.159 55.8707 -157.701 130.558 209.178 72.144 -284.803 55.4031 32.2075 PRESSAVG: 273000 4.32126 15.2629 -10.0617 15.2629 31.5419 2.92277 -10.0617 2.92276 -24.107 GPRESSAVG: 273000 4.30263 15.5301 -9.31696 15.9193 31.6039 2.31386 -10.1233 3.43513 -24.2708 TIMING: 273000 CPU: 714.335, 0.00261448/step Wall: 714.335, 0.00261448/step, 7.06417 hours remaining, 204.492188 MB of memory in use. ENERGY: 273000 667.6164 1839.5680 1860.2539 109.7201 -213026.9598 18272.5863 0.0000 0.0000 34368.9939 -155908.2211 297.5350 -190277.2150 -155817.3700 299.4873 2.9146 39.4086 561543.9422 3.9187 3.8786 PRESSURE: 274000 62.4047 113.251 131.977 113.251 19.7671 -33.6079 131.977 -33.6078 5.24566 GPRESSURE: 274000 36.8551 203.815 146.243 80.3322 59.5846 42.0254 178.93 -103.715 94.024 PRESSAVG: 274000 -24.7722 -2.27216 -0.438586 -2.27215 6.29574 -34.7877 -0.438605 -34.7877 19.1629 GPRESSAVG: 274000 -24.9815 -1.89316 -0.864487 -2.6546 6.09564 -34.4797 -0.585222 -35.0586 19.4618 TIMING: 274000 CPU: 716.935, 0.00259955/step Wall: 716.935, 0.00259955/step, 7.02312 hours remaining, 204.492188 MB of memory in use. ENERGY: 274000 638.3703 1845.2260 1886.3603 107.3273 -212925.3806 18152.5193 0.0000 0.0000 34500.2475 -155795.3297 298.6713 -190295.5772 -155706.9760 299.1392 29.1391 63.4879 560842.5662 0.2288 0.1920 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 275000 29.5498 -90.7186 6.1934 -90.7175 -140.818 -13.1249 6.19333 -13.1251 205.999 GPRESSURE: 275000 25.8743 -40.715 36.1134 -104.478 -56.6176 -100.625 -12.365 89.4411 242.418 PRESSAVG: 275000 -12.6474 -27.3398 -5.70865 -27.3398 11.4898 -2.51819 -5.70865 -2.5182 28.5147 GPRESSAVG: 275000 -12.2589 -27.5711 -5.78055 -27.1346 11.478 -2.59378 -5.71446 -2.72863 28.4696 TIMING: 275000 CPU: 719.568, 0.00263341/step Wall: 719.568, 0.00263341/step, 7.11387 hours remaining, 204.617188 MB of memory in use. ENERGY: 275000 661.5963 1898.1544 1839.9851 106.2946 -213094.9893 18218.5228 0.0000 0.0000 34790.6775 -155579.7585 301.1856 -190370.4361 -155476.2012 299.2802 31.5769 70.5582 560425.6573 9.1190 9.2296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 PRESSURE: 276000 -230.936 -14.1252 -66.8386 -14.1252 -26.6521 -133.945 -66.8382 -133.946 -152.832 GPRESSURE: 276000 -209.369 -49.3632 -67.7568 -20.592 -31.5985 -58.2496 -42.5883 -109.482 -77.7311 PRESSAVG: 276000 -15.4208 -29.7455 27.3256 -29.7456 -17.7924 4.78938 27.3256 4.78936 56.4204 GPRESSAVG: 276000 -15.5844 -29.4375 27.2749 -30.0434 -17.5665 4.90627 27.0834 5.51138 56.2976 TIMING: 276000 CPU: 722.179, 0.00261116/step Wall: 722.179, 0.00261116/step, 7.05304 hours remaining, 204.617188 MB of memory in use. ENERGY: 276000 614.0696 1855.5789 1867.2202 119.7042 -212423.8383 17891.7788 0.0000 0.0000 34558.3404 -155517.1461 299.1742 -190075.4865 -155413.5809 299.3929 -136.8067 -106.2329 563353.1001 7.7357 7.7155 LDB: ============= START OF LOAD BALANCING ============== 726.214 LDB: ============== END OF LOAD BALANCING =============== 726.214 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 726.216 LDB: ============= START OF LOAD BALANCING ============== 726.477 LDB: Largest compute 5797 load 0.026320 is 22.1% of average load 0.119261 LDB: Average compute 0.001354 is 1.1% of average load 0.119261 LDB: TIME 726.481 LOAD: AVG 0.119261 MAX 0.177684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.551 MB LDB: TIME 726.481 LOAD: AVG 0.119261 MAX 0.177684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.754 MB LDB: TIME 726.481 LOAD: AVG 0.119261 MAX 0.177684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 726.483 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 726.488 PRESSURE: 277000 80.4715 139.502 -3.00341 139.502 -16.5701 29.6511 -3.00511 29.6523 -164.706 GPRESSURE: 277000 105.071 143.029 -39.0898 141.122 34.8185 7.16222 15.7822 86.39 -139.382 PRESSAVG: 277000 -0.334146 -33.6558 5.50294 -33.6558 5.57851 -6.06188 5.50293 -6.06189 -0.496487 GPRESSAVG: 277000 -0.276667 -33.4523 5.42506 -33.5777 5.45002 -6.05966 5.40366 -6.54157 -0.217412 TIMING: 277000 CPU: 724.797, 0.00261824/step Wall: 724.797, 0.00261824/step, 7.07144 hours remaining, 205.585938 MB of memory in use. ENERGY: 277000 619.1895 1888.3662 1822.3975 97.3553 -212411.7952 17985.0736 0.0000 0.0000 34259.7827 -155739.6303 296.5896 -189999.4130 -155647.1736 299.2372 -33.6014 0.1690 563810.6538 1.5826 1.6520 PRESSURE: 278000 266.425 -0.349233 4.71972 -0.348401 -65.3545 155.542 4.71981 155.541 196.385 GPRESSURE: 278000 315.975 29.2705 -61.7046 -26.4149 -17.7723 202.029 114.831 117.572 198.403 PRESSAVG: 278000 11.8269 10.2512 -16.0058 10.2512 -15.3468 -25.0517 -16.0058 -25.0517 -6.56841 GPRESSAVG: 278000 11.9431 10.4331 -16.1506 10.4453 -15.2357 -25.1178 -15.704 -25.0721 -6.94922 TIMING: 278000 CPU: 727.405, 0.00260705/step Wall: 727.405, 0.00260705/step, 7.04047 hours remaining, 205.585938 MB of memory in use. ENERGY: 278000 621.5315 1858.4991 1853.2071 106.6147 -212888.6043 18265.4132 0.0000 0.0000 34527.0612 -155656.2775 298.9034 -190183.3387 -155559.2357 299.5735 132.4852 165.5353 561854.0637 -3.3628 -3.4140 PRESSURE: 279000 -2.17361 -98.2609 60.6928 -98.2604 46.5491 -1.82123 60.6926 -1.82187 59.9749 GPRESSURE: 279000 -1.15293 -115.1 79.7404 -108.17 97.019 95.5449 124.915 -34.1995 100.472 PRESSAVG: 279000 38.4462 16.3063 -20.4658 16.3063 -9.16886 17.0715 -20.4658 17.0715 -9.67299 GPRESSAVG: 279000 38.1067 15.9884 -20.2627 16.2358 -9.45848 17.1092 -20.5668 17.1525 -9.22303 TIMING: 279000 CPU: 730.03, 0.00262554/step Wall: 730.03, 0.00262554/step, 7.08969 hours remaining, 205.585938 MB of memory in use. ENERGY: 279000 617.5853 1923.2916 1838.2323 98.9799 -212737.0697 18047.3886 0.0000 0.0000 34660.7197 -155550.8721 300.0605 -190211.5918 -155461.8397 299.2210 34.7835 65.4459 562842.1930 6.5348 6.4751 PRESSURE: 280000 -115.175 -64.9989 77.9559 -64.9989 51.9199 54.2947 77.9569 54.2961 -383.966 GPRESSURE: 280000 -52.6069 -42.4738 73.436 -56.3196 54.8911 36.0955 114.585 69.0964 -362.346 PRESSAVG: 280000 -19.8961 13.3942 13.9374 13.3942 13.9153 -4.0324 13.9374 -4.0324 13.1977 GPRESSAVG: 280000 -19.6204 13.1671 13.8985 13.3235 14.1004 -3.79551 13.8918 -3.90504 12.5373 TIMING: 280000 CPU: 732.649, 0.00261926/step Wall: 732.649, 0.00261926/step, 7.072 hours remaining, 205.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280000 620.3956 1874.9063 1848.4014 98.4666 -212799.3750 18083.1840 0.0000 0.0000 34452.4095 -155821.6116 298.2572 -190274.0211 -155731.8453 298.7744 -149.0736 -120.0205 564400.6423 2.4056 2.3391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 736.779 LDB: ============== END OF LOAD BALANCING =============== 736.779 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 736.781 LDB: ============= START OF LOAD BALANCING ============== 737.042 LDB: Largest compute 5797 load 0.028741 is 24.1% of average load 0.119361 LDB: Average compute 0.001358 is 1.1% of average load 0.119361 LDB: TIME 737.045 LOAD: AVG 0.119361 MAX 0.177332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.977 MB LDB: TIME 737.046 LOAD: AVG 0.119361 MAX 0.177332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: TIME 737.046 LOAD: AVG 0.119361 MAX 0.177332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: ============== END OF LOAD BALANCING =============== 737.048 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 737.052 PRESSURE: 281000 -85.055 172.736 -163.262 172.737 -55.1157 44.3177 -163.261 44.3171 -114.664 GPRESSURE: 281000 -29.9041 150.669 -117.314 195.709 -47.3558 -0.613883 -146.603 32.9853 -72.8954 PRESSAVG: 281000 -30.0669 -14.6854 -1.96497 -14.6854 34.012 10.4786 -1.96502 10.4786 -5.96467 GPRESSAVG: 281000 -30.4481 -14.3595 -1.98511 -14.4081 33.7559 10.503 -2.19664 10.5615 -5.48906 TIMING: 281000 CPU: 735.366, 0.00271652/step Wall: 735.366, 0.00271652/step, 7.33386 hours remaining, 204.488281 MB of memory in use. ENERGY: 281000 668.9693 1907.8416 1859.0853 114.5353 -212696.8148 17964.1850 0.0000 0.0000 34387.4460 -155794.7522 297.6948 -190182.1983 -155693.6092 299.2558 -84.9449 -50.0517 560578.0448 -0.6732 -0.7271 PRESSURE: 282000 -225.326 -78.8827 -134.999 -78.882 -64.2161 -183.083 -134.998 -183.084 87.6572 GPRESSURE: 282000 -181.22 -71.8966 -233.149 -182.699 -34.5314 -192.078 -84.9692 -153.135 120.884 PRESSAVG: 282000 -10.8454 0.978193 -32.2984 0.978236 31.6589 3.48034 -32.2985 3.4803 1.14783 GPRESSAVG: 282000 -10.9299 0.776571 -32.019 0.619164 31.5503 3.59949 -32.297 3.11042 1.16688 TIMING: 282000 CPU: 737.98, 0.00261454/step Wall: 737.98, 0.00261454/step, 7.05779 hours remaining, 204.488281 MB of memory in use. ENERGY: 282000 654.1093 1890.7656 1813.3159 100.0359 -213116.7713 18176.3745 0.0000 0.0000 34504.3695 -155977.8005 298.7070 -190482.1700 -155883.2003 298.9976 -67.2948 -31.6225 562560.6868 7.3204 7.2624 PRESSURE: 283000 81.1387 -127.284 -119.63 -127.283 -135.123 -190.191 -119.631 -190.191 -118.913 GPRESSURE: 283000 37.0232 -149.549 -58.3857 -147.091 -50.8212 -225.176 -130.01 -113.535 -65.1076 PRESSAVG: 283000 -27.7606 8.18763 30.9555 8.1876 30.5708 15.1191 30.9555 15.1191 6.58846 GPRESSAVG: 283000 -27.7146 8.03167 30.5468 8.03837 30.7677 14.8813 31.0808 15.6269 6.45464 TIMING: 283000 CPU: 740.601, 0.00262014/step Wall: 740.601, 0.00262014/step, 7.07218 hours remaining, 204.488281 MB of memory in use. ENERGY: 283000 608.8466 1883.1463 1820.3414 108.5319 -212587.0078 17896.4520 0.0000 0.0000 34351.5903 -155918.0994 297.3844 -190269.6896 -155824.7579 298.2813 -57.6324 -26.3019 561537.7523 3.1329 3.1692 PRESSURE: 284000 225.989 62.8665 -18.3736 62.8662 -24.7066 57.1414 -18.3727 57.1409 -0.272287 GPRESSURE: 284000 209.182 86.8605 -65.7162 67.5608 26.9106 93.5167 30.446 4.29256 58.6712 PRESSAVG: 284000 26.8663 -1.04626 -8.84066 -1.04626 16.0144 -51.7054 -8.84062 -51.7054 -44.2829 GPRESSAVG: 284000 26.9286 -0.801809 -8.91425 -0.743328 16.1545 -51.4 -8.86908 -51.614 -44.3156 TIMING: 284000 CPU: 743.213, 0.00261208/step Wall: 743.213, 0.00261208/step, 7.04972 hours remaining, 204.488281 MB of memory in use. ENERGY: 284000 631.8272 1909.9409 1823.4908 101.6201 -212881.5262 18185.6019 0.0000 0.0000 34459.8859 -155769.1595 298.3219 -190229.0454 -155683.5428 298.9539 67.0032 98.2545 561722.1673 -0.4674 -0.4108 LDB: ============= START OF LOAD BALANCING ============== 747.244 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 747.245 LDB: =============== DONE WITH MIGRATION ================ 747.246 LDB: ============= START OF LOAD BALANCING ============== 747.509 LDB: Largest compute 5797 load 0.029170 is 24.4% of average load 0.119318 LDB: Average compute 0.001354 is 1.1% of average load 0.119318 LDB: TIME 747.513 LOAD: AVG 0.119318 MAX 0.17976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.238 MB LDB: TIME 747.513 LOAD: AVG 0.119318 MAX 0.17976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.238 MB LDB: TIME 747.513 LOAD: AVG 0.119318 MAX 0.17976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 747.515 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 747.519 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES PRESSURE: 285000 -189.636 -54.3442 3.37527 -54.3447 126.077 26.3471 3.3749 26.347 -23.0569 GPRESSURE: 285000 -199.715 -17.4925 -15.2863 -1.10087 212.166 2.18011 57.7229 -17.4347 -3.41457 PRESSAVG: 285000 46.2157 8.02413 -4.75604 8.02413 11.3851 -11.2419 -4.75606 -11.2419 -38.8992 GPRESSAVG: 285000 46.2888 7.71458 -4.54794 7.96527 11.3875 -11.0815 -4.47549 -11.7524 -38.7986 TIMING: 285000 CPU: 745.864, 0.00265133/step Wall: 745.864, 0.00265133/step, 7.1549 hours remaining, 204.386719 MB of memory in use. ENERGY: 285000 643.6115 1979.3869 1822.6705 94.1857 -212798.1808 18110.7633 0.0000 0.0000 34539.0709 -155608.4920 299.0074 -190147.5628 -155513.0986 298.8978 -28.8722 3.0121 564077.5226 6.2339 6.2926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286000 14.8543 42.5212 -2.13173 42.5211 263.397 39.1338 -2.13149 39.135 145.67 GPRESSURE: 286000 87.8159 -21.511 -40.965 46.1074 244.967 86.0258 -38.5584 -6.87017 190.912 PRESSAVG: 286000 -28.423 32.5402 12.1794 32.5401 18.9942 -6.04707 12.1794 -6.04701 15.1679 GPRESSAVG: 286000 -28.081 32.5961 12.0912 32.7894 18.9577 -6.10518 11.6722 -6.16791 14.95 TIMING: 286000 CPU: 748.476, 0.00261233/step Wall: 748.476, 0.00261233/step, 7.04894 hours remaining, 204.386719 MB of memory in use. ENERGY: 286000 643.9755 1894.8731 1844.3870 93.5379 -213029.4757 18308.1988 0.0000 0.0000 34497.1070 -155747.3963 298.6441 -190244.5033 -155647.4631 299.3340 141.3068 174.5649 560933.7799 1.9130 1.9422 PRESSURE: 287000 198.357 -142.245 76.3305 -142.245 113.651 -56.7345 76.3303 -56.7346 20.0549 GPRESSURE: 287000 215.283 -178.06 -31.973 -117.982 140.629 -87.804 34.8182 21.226 65.8786 PRESSAVG: 287000 5.61737 25.5041 15.8355 25.5041 -4.16012 0.75425 15.8355 0.754294 11.1186 GPRESSAVG: 287000 5.56642 25.8299 15.5566 25.1059 -4.28146 0.322942 16.1209 1.31464 11.2768 TIMING: 287000 CPU: 751.082, 0.00260531/step Wall: 751.082, 0.00260531/step, 7.02927 hours remaining, 204.386719 MB of memory in use. ENERGY: 287000 613.8139 1865.0865 1830.6713 104.8817 -213090.1043 18225.8257 0.0000 0.0000 34483.7418 -155966.0834 298.5284 -190449.8252 -155875.8901 298.7084 110.6877 140.5971 560645.7815 4.1920 4.1872 PRESSURE: 288000 210.931 -46.8792 -67.6416 -46.8784 81.7995 26.9624 -67.6412 26.9623 -7.32979 GPRESSURE: 288000 249.656 5.9934 -27.905 -105.539 103.411 10.7116 -118.604 24.1345 40.1156 PRESSAVG: 288000 15.5753 16.4836 -5.7373 16.4836 1.04683 -6.68532 -5.73729 -6.68534 3.96984 GPRESSAVG: 288000 15.669 16.1018 -5.33867 16.6439 0.966437 -6.70546 -5.73272 -6.80901 3.86599 TIMING: 288000 CPU: 753.68, 0.00259804/step Wall: 753.68, 0.00259804/step, 7.00894 hours remaining, 204.386719 MB of memory in use. ENERGY: 288000 627.0937 1833.8840 1818.8507 104.8084 -212797.9607 18254.0712 0.0000 0.0000 34204.5858 -155954.6668 296.1117 -190159.2526 -155865.1483 299.0338 95.1335 131.0607 562269.1622 6.8640 6.8338 LDB: ============= START OF LOAD BALANCING ============== 757.706 LDB: ============== END OF LOAD BALANCING =============== 757.706 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 757.708 LDB: ============= START OF LOAD BALANCING ============== 757.968 LDB: Largest compute 5797 load 0.030104 is 25.2% of average load 0.119242 LDB: Average compute 0.001357 is 1.1% of average load 0.119242 LDB: TIME 757.972 LOAD: AVG 0.119242 MAX 0.180872 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.695 MB LDB: TIME 757.972 LOAD: AVG 0.119242 MAX 0.180872 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: TIME 757.972 LOAD: AVG 0.119242 MAX 0.180872 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: ============== END OF LOAD BALANCING =============== 757.974 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 757.979 PRESSURE: 289000 -116.732 -11.4627 -31.2266 -11.4641 -89.5378 -59.7163 -31.2264 -59.7162 -343.867 GPRESSURE: 289000 -71.6552 51.1203 -40.2881 -64.6102 -77.8781 1.7554 1.74244 -133.651 -294.965 PRESSAVG: 289000 -4.6512 43.2596 -10.3358 43.2596 -9.75109 -31.8221 -10.3359 -31.8221 7.94889 GPRESSAVG: 289000 -5.08338 43.2935 -10.3602 43.1244 -9.55588 -31.6831 -10.4508 -31.8992 8.17524 TIMING: 289000 CPU: 756.286, 0.00260663/step Wall: 756.286, 0.00260663/step, 7.03139 hours remaining, 204.953125 MB of memory in use. ENERGY: 289000 602.4612 1871.8000 1825.9498 103.5441 -212508.2778 17747.3354 0.0000 0.0000 34383.6548 -155973.5325 297.6619 -190357.1873 -155884.6645 298.5837 -183.3791 -148.1660 563232.9805 -2.1511 -2.1547 PRESSURE: 290000 7.20403 4.82346 -46.2656 4.82329 -63.8494 -53.6483 -46.2654 -53.647 -45.4803 GPRESSURE: 290000 38.2473 -8.07891 -64.3338 10.9604 -50.268 -133.7 -65.7494 -79.3398 29.9294 PRESSAVG: 290000 24.4836 8.65915 12.931 8.65918 21.7176 -7.64362 12.9311 -7.64364 -40.6043 GPRESSAVG: 290000 24.4342 8.65585 12.8795 9.2685 21.8184 -7.67169 13.1802 -7.68504 -40.6838 TIMING: 290000 CPU: 758.891, 0.00260499/step Wall: 758.891, 0.00260499/step, 7.02623 hours remaining, 204.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290000 621.1315 1886.7508 1846.5145 119.1459 -213064.1880 18099.1848 0.0000 0.0000 34561.1711 -155930.2894 299.1987 -190491.4605 -155835.0841 298.2881 -34.0419 5.9696 562743.0092 1.8657 1.8563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 290000 WRITING COORDINATES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 291000 -223.554 18.714 112.701 18.7153 55.5391 -61.4324 112.702 -61.4319 -42.8625 GPRESSURE: 291000 -194.793 108.994 86.0256 -71.0532 85.7561 -171.221 99.8919 -49.4468 -4.75702 PRESSAVG: 291000 3.78334 11.4003 -2.90526 11.4002 0.962803 3.11389 -2.90529 3.11392 8.40199 GPRESSAVG: 291000 3.94384 11.3698 -2.68169 10.3121 0.81508 2.85184 -2.83488 3.13691 8.44376 TIMING: 291000 CPU: 761.514, 0.00262313/step Wall: 761.514, 0.00262313/step, 7.07443 hours remaining, 204.953125 MB of memory in use. ENERGY: 291000 669.8899 1926.6372 1844.8887 105.3193 -212997.0802 18225.0001 0.0000 0.0000 34489.1071 -155736.2379 298.5749 -190225.3450 -155646.6263 298.4815 -70.2925 -37.9315 562270.8139 4.3827 4.4009 PRESSURE: 292000 126.777 -235.899 -110.765 -235.898 174.586 21.3867 -110.766 21.3877 321.795 GPRESSURE: 292000 172.341 -238.101 -92.022 -235.932 200.823 13.4957 -106.71 11.4848 351.168 PRESSAVG: 292000 31.0352 3.75156 6.71284 3.7516 -19.5105 -44.12 6.7128 -44.12 19.5746 GPRESSAVG: 292000 31.3298 3.93128 6.91305 4.06054 -19.7098 -43.6094 6.42712 -44.1316 19.4107 TIMING: 292000 CPU: 764.114, 0.00259969/step Wall: 764.114, 0.00259969/step, 7.01049 hours remaining, 204.953125 MB of memory in use. ENERGY: 292000 604.7076 1889.9044 1871.6689 114.2988 -213252.8606 18254.3213 0.0000 0.0000 34654.1400 -155863.8195 300.0036 -190517.9595 -155772.0501 298.8603 207.7194 241.4440 561059.1352 10.3664 10.3436 LDB: ============= START OF LOAD BALANCING ============== 768.142 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 768.142 LDB: =============== DONE WITH MIGRATION ================ 768.144 LDB: ============= START OF LOAD BALANCING ============== 768.403 LDB: Largest compute 5797 load 0.027090 is 22.7% of average load 0.119284 LDB: Average compute 0.001354 is 1.1% of average load 0.119284 LDB: TIME 768.407 LOAD: AVG 0.119284 MAX 0.17829 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.496 MB LDB: TIME 768.407 LOAD: AVG 0.119284 MAX 0.17829 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.496 MB LDB: TIME 768.407 LOAD: AVG 0.119284 MAX 0.17829 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.496 MB LDB: ============== END OF LOAD BALANCING =============== 768.409 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 768.414 PRESSURE: 293000 11.5953 38.9007 89.5171 38.901 32.8898 -72.2001 89.5172 -72.1995 -53.8255 GPRESSURE: 293000 32.2509 120.365 69.4946 3.41988 69.7704 -64.25 131.481 -130.831 -23.7571 PRESSAVG: 293000 16.4826 36.8808 -20.1748 36.8807 -9.54444 29.3669 -20.1749 29.3669 -7.81486 GPRESSAVG: 293000 16.4191 36.6885 -20.0481 36.8997 -9.34382 28.8696 -20.5726 29.3278 -7.80078 TIMING: 293000 CPU: 766.714, 0.00260011/step Wall: 766.714, 0.00260011/step, 7.01091 hours remaining, 205.207031 MB of memory in use. ENERGY: 293000 629.1611 1909.2095 1868.0773 102.1484 -212502.4411 17992.6756 0.0000 0.0000 34677.1283 -155324.0410 300.2026 -190001.1693 -155231.0828 299.7244 -3.1135 26.0880 562034.7676 -0.2922 -0.2418 PRESSURE: 294000 -326.318 -85.1069 -48.6392 -85.1079 -123.692 -104.67 -48.6389 -104.669 192.348 GPRESSURE: 294000 -325.681 -185.607 32.849 61.0792 -87.1603 -17.7496 -133.104 -166.827 255.177 PRESSAVG: 294000 -14.0738 7.52802 10.4979 7.52803 12.0351 -25.9064 10.4979 -25.9063 1.47063 GPRESSAVG: 294000 -14.3919 7.53789 10.4855 7.60496 12.2279 -25.6315 10.891 -26.1699 1.54785 TIMING: 294000 CPU: 769.314, 0.00259989/step Wall: 769.314, 0.00259989/step, 7.00959 hours remaining, 205.410156 MB of memory in use. ENERGY: 294000 656.8248 1857.6627 1817.4515 110.8535 -212771.2861 18047.2154 0.0000 0.0000 34783.8342 -155497.4440 301.1263 -190281.2782 -155406.3902 299.7343 -85.8872 -52.5547 562761.2874 -0.1894 -0.2054 PRESSURE: 295000 -92.9873 140.444 75.0481 140.443 -104.852 -79.0755 75.0478 -79.0762 7.95446 GPRESSURE: 295000 -83.6186 140.965 -5.58819 94.0199 -72.3674 -94.8403 135.451 -125.273 70.9208 PRESSAVG: 295000 1.29953 -12.0557 10.6276 -12.0557 -30.3024 -0.329706 10.6276 -0.3297 25.2564 GPRESSAVG: 295000 1.40459 -12.1392 10.3243 -12.3 -30.3334 -0.250624 10.9756 0.0378382 25.2944 TIMING: 295000 CPU: 771.92, 0.00260571/step Wall: 771.92, 0.00260571/step, 7.02455 hours remaining, 205.410156 MB of memory in use. ENERGY: 295000 621.9755 1839.0776 1876.0030 98.7453 -212901.9179 18033.8696 0.0000 0.0000 34629.2594 -155802.9875 299.7882 -190432.2469 -155702.5553 299.5704 -63.2948 -28.3551 561574.7499 -1.2488 -1.2115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 295000 WRITING COORDINATES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 296000 -62.5638 75.6297 40.2992 75.6308 17.6809 -17.3463 40.2981 -17.3454 -161.902 GPRESSURE: 296000 27.9877 79.0602 -20.2877 77.6719 32.3197 -40.6516 10.0578 -93.6328 -180.202 PRESSAVG: 296000 17.1888 -13.5689 45.3234 -13.5689 1.14672 -45.5443 45.3235 -45.5443 -13.2581 GPRESSAVG: 296000 17.3399 -14.0016 45.3167 -13.2133 1.20389 -45.6813 45.214 -45.272 -13.368 TIMING: 296000 CPU: 774.654, 0.0027346/step Wall: 774.654, 0.0027346/step, 7.37128 hours remaining, 205.410156 MB of memory in use. ENERGY: 296000 627.5912 1866.6352 1879.7907 108.2839 -212895.9355 18116.2185 0.0000 0.0000 34930.4919 -155366.9242 302.3960 -190297.4161 -155268.3887 299.7359 -68.9282 -39.9650 563320.7492 1.6925 1.7253 LDB: ============= START OF LOAD BALANCING ============== 778.687 LDB: ============== END OF LOAD BALANCING =============== 778.687 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 778.689 LDB: ============= START OF LOAD BALANCING ============== 778.95 LDB: Largest compute 5797 load 0.025415 is 21.3% of average load 0.119309 LDB: Average compute 0.001354 is 1.1% of average load 0.119309 LDB: TIME 778.953 LOAD: AVG 0.119309 MAX 0.17947 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.184 MB LDB: TIME 778.954 LOAD: AVG 0.119309 MAX 0.17947 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: TIME 778.954 LOAD: AVG 0.119309 MAX 0.17947 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: ============== END OF LOAD BALANCING =============== 778.956 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 778.96 PRESSURE: 297000 11.5015 -186.708 -22.6836 -186.708 -131.641 30.9983 -22.6838 30.9985 254.665 GPRESSURE: 297000 28.1323 -63.3733 4.23246 -281.184 -115.822 -10.0553 5.06796 20.7148 329.4 PRESSAVG: 297000 -0.206444 8.57977 -25.1223 8.57979 -14.2582 8.03034 -25.1223 8.03032 15.276 GPRESSAVG: 297000 -0.442003 9.04283 -24.399 8.36085 -13.982 8.0329 -25.3 7.7096 15.3213 TIMING: 297000 CPU: 777.277, 0.00262296/step Wall: 777.277, 0.00262296/step, 7.06962 hours remaining, 204.441406 MB of memory in use. ENERGY: 297000 632.6206 1874.4224 1847.0745 117.8129 -212995.1607 18268.3012 0.0000 0.0000 34514.1734 -155740.7557 298.7919 -190254.9291 -155641.4591 299.9474 44.8418 80.5701 561252.4784 0.2704 0.2991 PRESSURE: 298000 53.2994 -119.382 -20.6963 -119.381 99.4046 -93.056 -20.6956 -93.0557 -0.968695 GPRESSURE: 298000 51.653 -46.5711 -73.1066 -173.609 158.532 -69.7196 3.86811 -161.75 37.1086 PRESSAVG: 298000 -41.5075 -15.372 -7.73388 -15.372 34.9194 15.8159 -7.73387 15.816 14.0656 GPRESSAVG: 298000 -41.1416 -15.3992 -8.21516 -15.6955 34.6652 16.0612 -7.43053 15.5777 13.9601 TIMING: 298000 CPU: 779.874, 0.00259639/step Wall: 779.874, 0.00259639/step, 6.99728 hours remaining, 204.441406 MB of memory in use. ENERGY: 298000 652.1531 1855.3136 1851.4006 106.0390 -213079.8370 18377.8705 0.0000 0.0000 34397.9877 -155839.0726 297.7860 -190237.0603 -155747.3182 298.8048 50.5784 82.4311 562883.1822 2.4925 2.4945 PRESSURE: 299000 113.994 -36.2259 -20.4011 -36.2263 112.897 108.761 -20.4014 108.763 -73.3691 GPRESSURE: 299000 105 -27.9225 34.0994 -11.5753 162.567 64.4337 -65.6732 90.0706 -21.4606 PRESSAVG: 299000 -11.5952 18.2409 11.9264 18.2408 14.7406 -16.5406 11.9264 -16.5406 12.9855 GPRESSAVG: 299000 -11.686 17.8239 12.2158 18.4859 14.7123 -16.5565 11.6816 -15.9803 13.1981 TIMING: 299000 CPU: 782.454, 0.00258043/step Wall: 782.454, 0.00258043/step, 6.95354 hours remaining, 204.441406 MB of memory in use. ENERGY: 299000 675.2217 1902.7964 1852.0387 116.1294 -213412.9556 18423.1545 0.0000 0.0000 34731.6491 -155711.9657 300.6746 -190443.6148 -155616.6564 298.9070 51.1739 82.0357 563762.6314 5.3770 5.4081 PRESSURE: 300000 -158.195 25.2661 -32.6605 25.2653 66.7011 -128.628 -32.6598 -128.626 119.372 GPRESSURE: 300000 -96.2781 3.39669 -163.075 -34.3818 75.5212 -163.784 42.6122 -126.731 144.422 PRESSAVG: 300000 1.84064 -14.9529 18.7369 -14.9529 9.77274 0.427943 18.7369 0.42793 2.42879 GPRESSAVG: 300000 1.83933 -14.0418 18.2212 -15.1661 9.67094 0.364296 19.0748 0.00258698 2.54902 TIMING: 300000 CPU: 785.042, 0.00258808/step Wall: 785.042, 0.00258808/step, 6.97344 hours remaining, 204.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300000 602.7025 1914.4219 1856.4025 117.8056 -212871.3672 18024.3235 0.0000 0.0000 34609.2900 -155746.4211 299.6153 -190355.7111 -155651.3331 299.1773 9.2927 41.2215 560736.2960 4.6807 4.6864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 789.152 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 789.153 LDB: =============== DONE WITH MIGRATION ================ 789.154 LDB: ============= START OF LOAD BALANCING ============== 789.414 LDB: Largest compute 5797 load 0.026047 is 21.8% of average load 0.119298 LDB: Average compute 0.001364 is 1.1% of average load 0.119298 LDB: TIME 789.417 LOAD: AVG 0.119298 MAX 0.178015 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.695 MB LDB: TIME 789.418 LOAD: AVG 0.119298 MAX 0.178015 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: TIME 789.418 LOAD: AVG 0.119298 MAX 0.178015 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: ============== END OF LOAD BALANCING =============== 789.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 789.424 PRESSURE: 301000 72.3943 52.7831 141.161 52.7825 -203.628 100.474 141.161 100.475 -24.9759 GPRESSURE: 301000 81.9374 38.3917 195.249 26.1718 -191.098 13.6115 178.579 165.63 42.8825 PRESSAVG: 301000 2.24932 -6.73149 11.2135 -6.73147 -9.19832 24.843 11.2135 24.843 15.7269 GPRESSAVG: 301000 2.54633 -6.97901 11.1958 -6.60368 -9.30356 24.7447 11.0128 25.0316 15.4149 TIMING: 301000 CPU: 787.73, 0.00268798/step Wall: 787.73, 0.00268798/step, 7.24188 hours remaining, 204.695312 MB of memory in use. ENERGY: 301000 650.9537 1850.2081 1839.3954 105.3346 -212875.5814 18108.2407 0.0000 0.0000 34602.2697 -155719.1792 299.5545 -190321.4489 -155624.8972 299.0280 -52.0698 -22.0927 561795.8916 2.9260 2.8859 PRESSURE: 302000 -136.678 -85.6325 12.6039 -85.6328 100.062 -12.3809 12.6041 -12.3801 -132.515 GPRESSURE: 302000 -147.895 -90.2961 -44.2393 -2.42854 154.948 7.49858 89.5848 18.3158 -70.3634 PRESSAVG: 302000 -25.2656 -16.1604 6.47586 -16.1604 15.4756 1.97065 6.47585 1.97065 -5.4017 GPRESSAVG: 302000 -25.3049 -16.4815 6.90826 -15.6882 15.579 2.3345 6.62431 1.93022 -5.48189 TIMING: 302000 CPU: 790.319, 0.0025885/step Wall: 790.319, 0.0025885/step, 6.97313 hours remaining, 204.898438 MB of memory in use. ENERGY: 302000 651.5960 1874.5679 1805.5706 100.6809 -213336.9036 18195.3985 0.0000 0.0000 34449.3304 -156259.7593 298.2305 -190709.0897 -156160.1663 298.5933 -56.3768 -21.1035 562068.2835 -5.0639 -5.0693 PRESSURE: 303000 -202.219 9.35424 53.7712 9.35542 -287.855 -2.29225 53.7709 -2.29311 -162.339 GPRESSURE: 303000 -142.256 15.8875 98.5386 63.878 -247.649 66.1165 16.7729 -13.7704 -175.144 PRESSAVG: 303000 16.8617 -19.2799 5.35217 -19.2799 -37.8054 -4.53284 5.35217 -4.53281 18.8849 GPRESSAVG: 303000 16.8277 -18.9757 5.15768 -19.5802 -37.6645 -4.43194 5.1936 -4.96543 18.7397 TIMING: 303000 CPU: 792.904, 0.00258574/step Wall: 792.904, 0.00258574/step, 6.96497 hours remaining, 204.898438 MB of memory in use. ENERGY: 303000 674.3358 1850.6889 1866.6269 109.5643 -212944.7129 17840.3084 0.0000 0.0000 34365.8316 -156237.3570 297.5076 -190603.1886 -156142.0968 297.8270 -217.4707 -188.3498 561079.3749 -0.6863 -0.6990 PRESSURE: 304000 -21.1297 21.8091 -19.525 21.8089 -19.3713 15.544 -19.525 15.5443 121.994 GPRESSURE: 304000 44.9655 31.149 -56.0435 2.2047 -28.2601 -18.5145 -57.4387 -9.51565 156.752 PRESSAVG: 304000 2.24346 -11.4558 20.0451 -11.4558 24.924 -25.9168 20.0451 -25.9168 -25.8822 GPRESSAVG: 304000 2.18139 -11.2939 19.8842 -11.0396 24.7821 -26.299 20.2639 -25.2965 -25.6226 TIMING: 304000 CPU: 795.491, 0.00258634/step Wall: 795.491, 0.00258634/step, 6.96586 hours remaining, 204.898438 MB of memory in use. ENERGY: 304000 671.3077 1847.8898 1856.5095 113.4122 -213258.3333 18375.6419 0.0000 0.0000 34626.4414 -155767.1307 299.7638 -190393.5721 -155666.1453 298.4333 27.1642 57.8190 561883.5186 0.4284 0.4470 LDB: ============= START OF LOAD BALANCING ============== 799.514 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 799.515 LDB: =============== DONE WITH MIGRATION ================ 799.516 LDB: ============= START OF LOAD BALANCING ============== 799.776 LDB: Largest compute 5797 load 0.024278 is 20.4% of average load 0.119289 LDB: Average compute 0.001363 is 1.1% of average load 0.119289 LDB: TIME 799.779 LOAD: AVG 0.119289 MAX 0.176932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.184 MB LDB: TIME 799.78 LOAD: AVG 0.119289 MAX 0.176932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.188 MB LDB: TIME 799.78 LOAD: AVG 0.119289 MAX 0.176932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.188 MB LDB: ============== END OF LOAD BALANCING =============== 799.782 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 799.786 PRESSURE: 305000 -96.3317 -71.6476 -3.28042 -71.6463 -134.28 -40.8049 -3.27979 -40.8036 -348.086 GPRESSURE: 305000 -63.132 -174.006 16.992 39.1012 -92.8977 -77.602 -9.26459 47.0563 -327.427 PRESSAVG: 305000 4.97246 -1.4496 -3.71914 -1.44957 10.3849 4.94905 -3.71911 4.94908 0.340111 GPRESSAVG: 305000 4.89245 -1.52493 -3.51419 -1.53883 10.2665 4.97206 -3.63783 4.8272 0.322656 TIMING: 305000 CPU: 798.094, 0.00260343/step Wall: 798.094, 0.00260343/step, 7.01117 hours remaining, 206.234375 MB of memory in use. ENERGY: 305000 654.8112 1921.3458 1829.0690 110.0056 -212590.0416 17958.5577 0.0000 0.0000 34428.2284 -155688.0239 298.0478 -190116.2523 -155593.2814 299.8583 -192.8992 -161.1524 563437.9158 5.2325 5.1605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 306000 223.389 129.591 -10.7038 129.591 -41.5422 94.0891 -10.7045 94.0893 49.218 GPRESSURE: 306000 280.634 166.537 -25.7921 131.806 6.74861 89.3025 -16.0352 96.558 40.0851 PRESSAVG: 306000 56.1876 -9.25409 -37.3283 -9.2541 -17.733 -5.58073 -37.3283 -5.58076 -42.8413 GPRESSAVG: 306000 56.0995 -9.7294 -37.6078 -8.99585 -17.6741 -5.48104 -37.7757 -5.30162 -42.9964 TIMING: 306000 CPU: 800.692, 0.00259744/step Wall: 800.692, 0.00259744/step, 6.99432 hours remaining, 206.562500 MB of memory in use. ENERGY: 306000 631.0992 1903.1557 1843.2463 105.6214 -213082.0373 18165.9049 0.0000 0.0000 34659.8531 -155773.1567 300.0530 -190433.0098 -155679.4040 298.5051 77.0217 109.1559 562335.6072 -1.4622 -1.5236 PRESSURE: 307000 -6.98782 -19.0403 -76.3909 -19.0408 -5.56604 120.991 -76.3903 120.992 -56.0123 GPRESSURE: 307000 48.5962 -8.38108 68.6182 -7.38836 53.9822 140.229 -131.876 106.869 -66.9358 PRESSAVG: 307000 1.2391 1.36743 21.0205 1.36742 24.5583 15.6839 21.0205 15.6839 -33.2324 GPRESSAVG: 307000 1.36566 1.19333 20.9873 1.33192 24.7252 15.4607 21.1726 15.8035 -33.5312 TIMING: 307000 CPU: 803.266, 0.00257441/step Wall: 803.266, 0.00257441/step, 6.93159 hours remaining, 206.562500 MB of memory in use. ENERGY: 307000 635.2228 1889.3061 1830.2005 104.2352 -212808.9728 18091.6726 0.0000 0.0000 34659.6640 -155598.6716 300.0514 -190258.3356 -155496.9650 299.3813 -22.8554 11.8809 562667.9706 -2.4783 -2.4801 PRESSURE: 308000 -197.51 17.396 -53.9159 17.395 -72.8579 -109.073 -53.9163 -109.073 -281.693 GPRESSURE: 308000 -145.655 -14.683 -6.4353 36.5256 4.06735 -110.169 -35.1902 -151.926 -308.635 PRESSAVG: 308000 -36.1122 -11.6136 -11.0927 -11.6136 25.6252 1.73706 -11.0926 1.73706 1.3249 GPRESSAVG: 308000 -35.9809 -11.0882 -11.0881 -11.6053 25.7572 1.78788 -11.1262 1.55421 1.32796 TIMING: 308000 CPU: 805.852, 0.00258604/step Wall: 805.852, 0.00258604/step, 6.96219 hours remaining, 206.562500 MB of memory in use. ENERGY: 308000 653.7358 1917.7768 1829.5584 105.4195 -212905.6833 18068.6158 0.0000 0.0000 34491.3451 -155839.2319 298.5942 -190330.5770 -155744.2287 299.4011 -184.0202 -150.0741 564127.1954 -3.0540 -2.9652 LDB: ============= START OF LOAD BALANCING ============== 809.88 LDB: ============== END OF LOAD BALANCING =============== 809.881 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 809.882 LDB: ============= START OF LOAD BALANCING ============== 810.142 LDB: Largest compute 5797 load 0.025908 is 21.7% of average load 0.119343 LDB: Average compute 0.001365 is 1.1% of average load 0.119343 LDB: TIME 810.146 LOAD: AVG 0.119343 MAX 0.176602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.168 MB LDB: TIME 810.146 LOAD: AVG 0.119343 MAX 0.176602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.168 MB LDB: TIME 810.146 LOAD: AVG 0.119343 MAX 0.176602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 810.148 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 810.152 PRESSURE: 309000 -305.523 126.52 21.0001 126.519 -231.595 -10.3048 21 -10.3065 -274.711 GPRESSURE: 309000 -247.11 102.493 -92.1103 89.2345 -170.346 -18.8498 39.3607 -20.6868 -290.273 PRESSAVG: 309000 22.3781 15.3763 -6.58448 15.3763 -12.3581 -10.9775 -6.58444 -10.9776 -9.85663 GPRESSAVG: 309000 22.3208 15.4196 -6.65086 15.7235 -12.2358 -10.3528 -6.64835 -11.226 -9.91519 TIMING: 309000 CPU: 808.454, 0.0026016/step Wall: 808.454, 0.0026016/step, 7.00337 hours remaining, 205.269531 MB of memory in use. ENERGY: 309000 656.4785 1923.2454 1879.9536 107.0043 -212870.4728 17935.7445 0.0000 0.0000 34574.8067 -155793.2397 299.3168 -190368.0464 -155702.3395 299.2338 -270.6097 -235.9098 562455.6675 0.0544 0.0566 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES PRESSURE: 310000 -85.8923 14.0478 -82.6752 14.0462 -361.632 -100.506 -82.6753 -100.509 103.278 GPRESSURE: 310000 -43.3765 -10.9465 -108.116 93.5712 -277.129 -168.073 0.649931 -95.0464 67.1614 PRESSAVG: 310000 5.20322 -20.1711 -12.0632 -20.1711 7.40512 -5.2245 -12.0632 -5.22448 -7.60363 GPRESSAVG: 310000 5.17824 -20.1481 -11.8894 -20.6698 7.26815 -5.49592 -11.9967 -4.85627 -7.7057 TIMING: 310000 CPU: 811.129, 0.00267554/step Wall: 811.129, 0.00267554/step, 7.20165 hours remaining, 205.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310000 645.2594 1866.3697 1861.1167 101.3468 -212964.0040 17945.0478 0.0000 0.0000 34517.9378 -156026.9258 298.8244 -190544.8636 -155937.5426 299.1051 -114.7489 -84.4481 561081.7799 1.6682 1.5802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311000 -138.5 -64.3425 -106.406 -64.342 120.816 -178.728 -106.406 -178.728 -101.651 GPRESSURE: 311000 -116.871 41.6221 -143.654 -71.7514 153.987 -173.636 7.82759 -110.786 -62.9739 PRESSAVG: 311000 -8.06651 -12.3572 19.485 -12.3572 17.9265 -8.01416 19.485 -8.01413 -26.6521 GPRESSAVG: 311000 -8.16897 -12.6699 19.0867 -11.9408 17.8007 -8.24209 19.601 -7.82272 -26.4291 TIMING: 311000 CPU: 813.71, 0.00258056/step Wall: 813.71, 0.00258056/step, 6.9453 hours remaining, 205.394531 MB of memory in use. ENERGY: 311000 643.7030 1907.1208 1832.6616 97.6686 -213235.3364 18222.9799 0.0000 0.0000 34654.1241 -155877.0785 300.0034 -190531.2025 -155781.1650 298.3019 -39.7782 -8.6195 561394.3686 -5.5974 -5.5991 PRESSURE: 312000 -107.933 103.721 20.6505 103.721 -46.0408 -83.8508 20.6515 -83.8494 -91.5604 GPRESSURE: 312000 -85.6887 17.0266 27.4675 162.306 -60.3313 -116.743 -34.6175 -46.57 -19.0092 PRESSAVG: 312000 -16.4895 3.72389 26.8 3.72384 38.6105 -3.61042 26.8 -3.61049 -33.115 GPRESSAVG: 312000 -16.4685 3.56838 26.9465 3.54124 38.5153 -3.49888 26.6305 -3.9523 -33.4382 TIMING: 312000 CPU: 816.273, 0.00256318/step Wall: 816.273, 0.00256318/step, 6.89781 hours remaining, 205.394531 MB of memory in use. ENERGY: 312000 608.7843 1916.8798 1846.5369 102.5136 -212502.2180 17931.6768 0.0000 0.0000 34635.9724 -155459.8542 299.8463 -190095.8265 -155353.9240 299.6592 -81.8446 -55.0098 561153.6538 -3.6647 -3.7971 LDB: ============= START OF LOAD BALANCING ============== 820.296 LDB: ============== END OF LOAD BALANCING =============== 820.296 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 820.297 LDB: ============= START OF LOAD BALANCING ============== 820.554 LDB: Largest compute 5797 load 0.024509 is 20.5% of average load 0.119312 LDB: Average compute 0.001362 is 1.1% of average load 0.119312 LDB: TIME 820.558 LOAD: AVG 0.119312 MAX 0.175336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.191 MB LDB: TIME 820.558 LOAD: AVG 0.119312 MAX 0.175336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.242 MB LDB: TIME 820.558 LOAD: AVG 0.119312 MAX 0.175336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 820.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 820.565 PRESSURE: 313000 42.9998 -365.201 130.901 -365.201 -9.86556 105.336 130.901 105.336 -6.49317 GPRESSURE: 313000 94.3049 -377.247 149.919 -275.485 33.3375 91.2997 170.219 122.862 -9.47465 PRESSAVG: 313000 27.9292 -12.6894 -13.3749 -12.6894 -27.3615 -31.9444 -13.3749 -31.9444 -15.1737 GPRESSAVG: 313000 27.758 -12.2225 -12.8024 -12.6089 -27.2368 -31.9157 -13.0733 -31.7086 -14.9826 TIMING: 313000 CPU: 818.858, 0.00258499/step Wall: 818.858, 0.00258499/step, 6.95578 hours remaining, 204.953125 MB of memory in use. ENERGY: 313000 638.5087 1894.8611 1838.1030 108.4360 -212899.2575 18313.5841 0.0000 0.0000 34806.8352 -155298.9295 301.3254 -190105.7646 -155209.1586 300.0512 8.8803 39.3893 562412.6858 -4.8687 -4.8205 PRESSURE: 314000 6.08879 -4.94274 -19.5327 -4.9421 164.993 -72.8928 -19.5317 -72.8941 -25.1434 GPRESSURE: 314000 88.5237 -48.748 -31.21 17.3433 180.203 21.7252 -72.8235 -136.798 -13.6743 PRESSAVG: 314000 16.375 17.4759 1.00479 17.476 -12.3386 -8.74311 1.00478 -8.74314 8.42645 GPRESSAVG: 314000 16.3084 17.0506 0.999683 17.062 -12.1332 -8.51815 0.563693 -9.16945 8.2074 TIMING: 314000 CPU: 821.434, 0.00257579/step Wall: 821.434, 0.00257579/step, 6.93032 hours remaining, 204.953125 MB of memory in use. ENERGY: 314000 630.6601 1846.2658 1873.3614 123.7188 -212974.0971 18330.0846 0.0000 0.0000 34601.0424 -155568.9641 299.5439 -190170.0065 -155474.1751 299.9715 48.6462 85.0174 561534.6621 4.1543 4.1275 PRESSURE: 315000 2.9881 86.7785 117.946 86.7782 -8.1723 18.9463 117.946 18.9455 -81.8445 GPRESSURE: 315000 24.6656 85.7669 56.1125 133.822 58.889 1.60943 40.6359 49.4078 -82.787 PRESSAVG: 315000 6.91339 30.5684 15.3666 30.5684 -0.00960498 21.6239 15.3665 21.6239 -31.1665 GPRESSAVG: 315000 6.8674 30.8528 15.331 30.7278 -0.0811109 21.2137 15.844 22.0299 -31.1546 TIMING: 315000 CPU: 824.013, 0.0025795/step Wall: 824.013, 0.0025795/step, 6.93956 hours remaining, 204.953125 MB of memory in use. ENERGY: 315000 644.7622 1873.6157 1855.7253 117.5406 -212432.5777 17933.4521 0.0000 0.0000 34554.9754 -155452.5066 299.1451 -190007.4819 -155357.5745 299.2950 -29.0096 0.2559 563025.0658 -8.0876 -8.1228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316000 -154.218 -246.762 -187.185 -246.761 158.794 -66.3869 -187.185 -66.3863 319.086 GPRESSURE: 316000 -123.29 -291.731 -182.098 -209.956 169.035 -97.5132 -181.821 -63.7938 376.469 PRESSAVG: 316000 -21.7873 -25.545 -10.1949 -25.545 -18.7894 -8.38635 -10.195 -8.38641 53.0303 GPRESSAVG: 316000 -21.5494 -25.927 -10.0628 -25.0738 -19.0396 -8.13521 -10.6793 -8.22981 52.934 TIMING: 316000 CPU: 826.635, 0.00262178/step Wall: 826.635, 0.00262178/step, 7.05259 hours remaining, 204.953125 MB of memory in use. ENERGY: 316000 623.5183 1920.6952 1843.0511 92.9791 -213007.0706 18231.6660 0.0000 0.0000 34695.1631 -155599.9980 300.3587 -190295.1611 -155504.7526 299.3228 107.8872 140.7384 562079.4004 4.1512 4.1150 LDB: ============= START OF LOAD BALANCING ============== 830.66 LDB: ============== END OF LOAD BALANCING =============== 830.661 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 830.662 LDB: ============= START OF LOAD BALANCING ============== 830.922 LDB: Largest compute 5797 load 0.026037 is 21.8% of average load 0.119289 LDB: Average compute 0.001363 is 1.1% of average load 0.119289 LDB: TIME 830.925 LOAD: AVG 0.119289 MAX 0.174719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.008 MB LDB: TIME 830.926 LOAD: AVG 0.119289 MAX 0.174719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.215 MB LDB: TIME 830.926 LOAD: AVG 0.119289 MAX 0.174719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 830.928 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 830.932 PRESSURE: 317000 282.84 9.09754 -52.8863 9.09675 -76.3888 -72.7685 -52.8863 -72.7677 -294.112 GPRESSURE: 317000 293.352 66.0724 -41.6699 3.24267 -21.1075 -141.748 -173.45 -60.9679 -262.03 PRESSAVG: 317000 -9.92531 20.5614 -18.496 20.5614 -8.84878 -9.64286 -18.4961 -9.64283 -2.04597 GPRESSAVG: 317000 -9.8588 20.7936 -18.1486 20.0406 -8.63386 -9.67719 -18.8966 -9.69541 -2.29759 TIMING: 317000 CPU: 829.234, 0.00259909/step Wall: 829.234, 0.00259909/step, 6.99084 hours remaining, 205.320312 MB of memory in use. ENERGY: 317000 665.8871 1863.0994 1851.9237 113.6762 -212869.6682 18244.2359 0.0000 0.0000 34578.1342 -155552.7116 299.3456 -190130.8458 -155451.0196 300.0633 -29.2201 3.4049 564010.2594 -6.9400 -6.9301 PRESSURE: 318000 -38.0842 10.2206 -62.0789 10.2212 -70.853 182.311 -62.0802 182.31 129.712 GPRESSURE: 318000 6.41038 42.9777 102.126 26.5563 -4.37375 182.117 -134.738 238.433 112.702 PRESSAVG: 318000 35.1709 -1.07929 3.71498 -1.0793 -8.04931 -24.7874 3.71499 -24.7874 -24.3735 GPRESSAVG: 318000 34.9891 -0.965255 2.89497 -0.754385 -8.02747 -24.7699 4.40682 -24.879 -24.2881 TIMING: 318000 CPU: 831.82, 0.00258543/step Wall: 831.82, 0.00258543/step, 6.95337 hours remaining, 205.523438 MB of memory in use. ENERGY: 318000 639.6115 1946.9889 1841.5237 106.8738 -212490.5446 18046.1693 0.0000 0.0000 34733.4134 -155175.9639 300.6898 -189909.3773 -155083.8014 300.3466 6.9249 38.2461 563064.6113 0.9160 0.8912 PRESSURE: 319000 23.0872 -3.33831 158.366 -3.33803 -116.324 -182.738 158.365 -182.738 127.222 GPRESSURE: 319000 72.4039 23.7738 94.6359 -115.855 -104.612 -152.567 217.594 -142.072 166.894 PRESSAVG: 319000 27.2735 -36.3614 20.9627 -36.3613 -1.33697 -15.0852 20.9628 -15.0852 -16.89 GPRESSAVG: 319000 27.4267 -36.6187 20.938 -36.3637 -1.32477 -15.2436 20.9706 -15.2982 -16.9621 TIMING: 319000 CPU: 834.413, 0.00259376/step Wall: 834.413, 0.00259376/step, 6.97505 hours remaining, 205.523438 MB of memory in use. ENERGY: 319000 623.1131 1875.6366 1846.2099 111.9321 -212884.7887 18235.2272 0.0000 0.0000 34617.3090 -155575.3607 299.6847 -190192.6697 -155475.8051 300.6077 11.3285 44.8952 563806.6423 3.0155 3.0466 PRESSURE: 320000 147.844 83.9455 -86.0042 83.9462 218.954 -5.65557 -86.0054 -5.65636 202.133 GPRESSURE: 320000 138.104 6.09156 -88.4557 73.2051 294.535 61.6208 -108.653 -29.8752 229.802 PRESSAVG: 320000 -2.52317 -4.85121 13.9636 -4.85122 17.5556 -43.7247 13.9636 -43.7246 -18.612 GPRESSAVG: 320000 -2.80473 -4.22574 14.3874 -5.0307 17.5045 -44.2535 14.0866 -43.5426 -18.2447 TIMING: 320000 CPU: 836.995, 0.00258189/step Wall: 836.995, 0.00258189/step, 6.94243 hours remaining, 205.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320000 645.5733 1883.2316 1859.2964 103.0998 -213039.4562 18280.8391 0.0000 0.0000 34440.6886 -155826.7276 298.1557 -190267.4161 -155730.5665 299.6697 189.6435 220.8135 560850.6667 -1.1932 -1.1817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 841.036 LDB: ============== END OF LOAD BALANCING =============== 841.036 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 841.037 LDB: ============= START OF LOAD BALANCING ============== 841.296 LDB: Largest compute 5797 load 0.024827 is 20.8% of average load 0.119318 LDB: Average compute 0.001365 is 1.1% of average load 0.119318 LDB: TIME 841.3 LOAD: AVG 0.119318 MAX 0.178813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.309 MB LDB: TIME 841.3 LOAD: AVG 0.119318 MAX 0.178813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.312 MB LDB: TIME 841.3 LOAD: AVG 0.119318 MAX 0.178813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 841.303 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 841.307 PRESSURE: 321000 204.236 37.8676 29.1109 37.8694 -132.661 -136.157 29.1105 -136.159 177.046 GPRESSURE: 321000 232.679 64.7905 40.2079 -0.597695 -64.6395 -231.247 23.9493 -103.799 163.459 PRESSAVG: 321000 27.0574 16.4665 4.05847 16.4666 -7.30697 18.6073 4.05846 18.6073 -12.1368 GPRESSAVG: 321000 27.0123 16.4922 4.12656 16.5898 -7.27183 19.2901 3.82494 18.0637 -12.1324 TIMING: 321000 CPU: 839.599, 0.00260401/step Wall: 839.599, 0.00260401/step, 7.00118 hours remaining, 203.265625 MB of memory in use. ENERGY: 321000 649.0660 1881.9900 1824.5887 109.3349 -213004.7939 18299.4256 0.0000 0.0000 34432.7488 -155807.6399 298.0870 -190240.3887 -155706.6007 299.1446 82.8737 110.4996 562917.5845 2.5379 2.5360 PRESSURE: 322000 -2.78933 18.8329 104.383 18.8342 163.024 110.831 104.384 110.833 119.551 GPRESSURE: 322000 55.8539 10.3712 82.1603 10.1874 166.501 107.502 76.3789 31.5866 155.18 PRESSAVG: 322000 4.06059 26.5328 41.8589 26.5328 8.86969 36.8688 41.8589 36.8688 -6.97937 GPRESSAVG: 322000 4.14079 26.6242 41.2475 26.3159 8.75107 37.3516 42.696 36.4667 -7.32187 TIMING: 322000 CPU: 842.177, 0.0025776/step Wall: 842.177, 0.0025776/step, 6.92946 hours remaining, 203.468750 MB of memory in use. ENERGY: 322000 668.0897 1954.0704 1846.8289 118.9162 -213432.4716 18343.1149 0.0000 0.0000 34919.5686 -155581.8830 302.3014 -190501.4516 -155494.8735 299.7709 93.2618 125.8452 561680.0099 1.9836 1.8567 PRESSURE: 323000 -345.236 26.3979 76.5692 26.3973 -326.663 -127.461 76.5689 -127.46 -16.9186 GPRESSURE: 323000 -303.718 74.9509 133.847 33.7672 -294.121 -78.2192 90.1028 -199.316 6.44947 PRESSAVG: 323000 -11.2635 10.3361 6.55919 10.3361 -1.40768 18.7243 6.55914 18.7243 3.60805 GPRESSAVG: 323000 -11.4626 10.0341 6.80135 10.6726 -1.35306 18.6365 6.07261 19.055 3.86056 TIMING: 323000 CPU: 844.753, 0.00257611/step Wall: 844.753, 0.00257611/step, 6.92473 hours remaining, 203.468750 MB of memory in use. ENERGY: 323000 626.1824 1881.2870 1818.2482 102.4676 -212322.9378 17701.0880 0.0000 0.0000 34743.0124 -155450.6523 300.7729 -190193.6647 -155352.3641 299.5277 -229.6056 -197.1299 563314.5629 -3.0211 -2.9850 PRESSURE: 324000 -28.5501 36.1405 49.1621 36.1403 -51.9401 -70.4374 49.1624 -70.4372 183.891 GPRESSURE: 324000 8.00407 63.1467 8.17164 71.7531 -27.3614 19.1762 3.23914 -81.6792 229.767 PRESSAVG: 324000 -14.258 10.8749 -14.7704 10.875 21.7176 -8.84371 -14.7704 -8.8437 9.24988 GPRESSAVG: 324000 -14.2967 10.6603 -14.6784 11.331 21.902 -8.97776 -14.8786 -8.9142 9.06945 TIMING: 324000 CPU: 847.327, 0.00257453/step Wall: 847.327, 0.00257453/step, 6.91978 hours remaining, 203.468750 MB of memory in use. ENERGY: 324000 636.2474 1954.9348 1819.4764 102.5506 -212710.6599 18048.7509 0.0000 0.0000 34570.8726 -155577.8272 299.2827 -190148.6998 -155481.6582 300.3603 34.4668 70.1366 561196.2367 5.5698 5.5583 LDB: ============= START OF LOAD BALANCING ============== 851.351 LDB: ============== END OF LOAD BALANCING =============== 851.351 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 851.353 LDB: ============= START OF LOAD BALANCING ============== 851.612 LDB: Largest compute 5797 load 0.026138 is 21.9% of average load 0.119337 LDB: Average compute 0.001367 is 1.1% of average load 0.119337 LDB: TIME 851.616 LOAD: AVG 0.119337 MAX 0.179189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.035 MB LDB: TIME 851.616 LOAD: AVG 0.119337 MAX 0.179189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.035 MB LDB: TIME 851.616 LOAD: AVG 0.119337 MAX 0.179189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.035 MB LDB: ============== END OF LOAD BALANCING =============== 851.618 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 851.623 PRESSURE: 325000 -275.258 -19.9451 102.528 -19.9451 -118.013 1.30379 102.528 1.30407 276.058 GPRESSURE: 325000 -227.217 -0.0783829 103.078 -28.1499 -74.1316 -6.70977 111.401 70.3887 286.757 PRESSAVG: 325000 -65.5085 -14.5687 -9.97843 -14.5687 39.7987 33.3731 -9.97842 33.3731 32.986 GPRESSAVG: 325000 -65.3601 -14.4617 -10.0959 -14.5447 39.3898 33.8125 -10.0822 33.1012 33.2241 TIMING: 325000 CPU: 849.92, 0.00259286/step Wall: 849.92, 0.00259286/step, 6.96831 hours remaining, 205.523438 MB of memory in use. ENERGY: 325000 655.1994 1871.7427 1856.5366 109.3551 -212898.1737 18163.8361 0.0000 0.0000 34674.4779 -155567.0260 300.1796 -190241.5039 -155469.9512 299.8416 -39.0709 -4.8636 562049.4627 2.4254 2.4179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 326000 22.8114 -78.38 269.202 -78.3798 -212.405 -298.228 269.201 -298.23 298.523 GPRESSURE: 326000 56.5416 -74.3196 193.663 -14.2158 -168.527 -154.234 264.711 -284.33 320.234 PRESSAVG: 326000 -5.07048 13.3237 18.059 13.3237 6.02837 20.0385 18.059 20.0385 4.83931 GPRESSAVG: 326000 -5.12012 13.2135 17.6402 13.4486 6.19483 19.7853 18.1823 20.2066 4.69898 TIMING: 326000 CPU: 852.554, 0.00263405/step Wall: 852.554, 0.00263405/step, 7.07829 hours remaining, 205.593750 MB of memory in use. ENERGY: 326000 643.8183 1877.5023 1839.3421 114.0835 -213029.5407 18201.5914 0.0000 0.0000 34433.0277 -155920.1755 298.0894 -190353.2032 -155828.6486 298.6889 36.3098 69.4163 561929.1727 1.9324 1.9246 PRESSURE: 327000 -368.089 126.267 202.33 126.266 -282.055 3.85756 202.329 3.85622 -14.8241 GPRESSURE: 327000 -327.29 149.645 181.622 151.775 -317.223 4.32498 229.749 -109.968 76.0931 PRESSAVG: 327000 -18.3457 27.5862 -11.2247 27.5862 -8.91058 38.7344 -11.2247 38.7344 14.8102 GPRESSAVG: 327000 -18.6207 27.6293 -10.9119 27.6196 -8.93705 38.7655 -11.5282 38.4052 15.0135 TIMING: 327000 CPU: 855.142, 0.00258765/step Wall: 855.142, 0.00258765/step, 6.95288 hours remaining, 205.593750 MB of memory in use. ENERGY: 327000 664.5784 1906.5120 1852.5049 119.6684 -212870.4868 17997.7897 0.0000 0.0000 34410.5455 -155918.8879 297.8947 -190329.4334 -155826.7824 298.9869 -221.6562 -189.4736 563231.4427 -4.1487 -4.1814 PRESSURE: 328000 -284.439 124.932 -63.2647 124.931 14.1807 19.353 -63.2643 19.3512 -177.52 GPRESSURE: 328000 -277.207 118.705 -103.7 105.395 44.7031 9.44856 -87.0593 56.2779 -119.168 PRESSAVG: 328000 6.76116 -4.33138 4.39067 -4.33138 -25.142 19.1693 4.39067 19.1694 17.6076 GPRESSAVG: 328000 6.83996 -4.1203 5.02316 -4.69061 -25.0325 18.8564 4.66168 19.6193 17.4428 TIMING: 328000 CPU: 857.718, 0.00257595/step Wall: 857.718, 0.00257595/step, 6.92071 hours remaining, 205.593750 MB of memory in use. ENERGY: 328000 632.0858 1927.8479 1845.8537 120.6149 -212582.2151 17750.8080 0.0000 0.0000 34454.0098 -155850.9950 298.2710 -190305.0048 -155756.2145 299.1471 -149.2595 -117.2242 563126.4570 -0.2578 -0.2499 LDB: ============= START OF LOAD BALANCING ============== 861.74 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 861.74 LDB: =============== DONE WITH MIGRATION ================ 861.742 LDB: ============= START OF LOAD BALANCING ============== 862 LDB: Largest compute 5797 load 0.027199 is 22.8% of average load 0.119208 LDB: Average compute 0.001363 is 1.1% of average load 0.119208 LDB: TIME 862.003 LOAD: AVG 0.119208 MAX 0.177976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.012 MB LDB: TIME 862.004 LOAD: AVG 0.119208 MAX 0.177976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.215 MB LDB: TIME 862.004 LOAD: AVG 0.119208 MAX 0.177976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.215 MB LDB: ============== END OF LOAD BALANCING =============== 862.006 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 862.01 PRESSURE: 329000 60.7617 125.058 116.462 125.058 141.591 240.654 116.462 240.653 102.479 GPRESSURE: 329000 96.2239 63.4701 201.236 150.457 118.935 174.776 43.6751 324.236 189.609 PRESSAVG: 329000 29.7331 -24.4718 8.31905 -24.4718 -32.1726 16.1733 8.31905 16.1733 -5.03572 GPRESSAVG: 329000 29.5886 -24.4048 7.75945 -24.7358 -32.1568 16.6022 8.88188 15.6687 -4.85458 TIMING: 329000 CPU: 860.31, 0.0025922/step Wall: 860.31, 0.0025922/step, 6.96364 hours remaining, 205.785156 MB of memory in use. ENERGY: 329000 597.5716 1915.0412 1830.1707 108.3368 -213105.6590 18201.1877 0.0000 0.0000 34273.4972 -156179.8539 296.7083 -190453.3510 -156081.1944 298.6006 101.6107 134.9227 561318.9136 -2.4917 -2.4743 PRESSURE: 330000 1.32817 -78.4226 21.5926 -78.4222 -234.205 26.1734 21.5923 26.1727 55.385 GPRESSURE: 330000 57.3308 -4.2023 -98.3677 -151.131 -178.728 22.403 47.8769 -54.5296 50.1233 PRESSAVG: 330000 -9.55332 11.4655 6.98117 11.4655 1.81651 -0.123856 6.98117 -0.123912 29.3259 GPRESSAVG: 330000 -9.331 11.2896 7.06816 11.8925 1.73724 -0.598513 6.5945 -0.056596 29.4403 TIMING: 330000 CPU: 862.891, 0.00258043/step Wall: 862.891, 0.00258043/step, 6.93132 hours remaining, 205.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330000 624.5808 1865.9911 1844.4728 111.1437 -213205.3253 18081.1181 0.0000 0.0000 34587.9247 -156090.0941 299.4303 -190678.0187 -155995.3402 298.4665 -59.1638 -23.7580 559201.2717 7.1964 7.2822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 331000 -304.502 -296.101 186.261 -296.102 -330.541 90.051 186.262 90.054 -68.6353 GPRESSURE: 331000 -223.045 -281.892 223.601 -333.512 -291.055 165.209 156.196 145.259 -81.4439 PRESSAVG: 331000 3.60686 -38.7069 26.0742 -38.7069 -31.5786 5.36618 26.0742 5.36614 35.6054 GPRESSAVG: 331000 3.46867 -38.8121 25.7165 -38.4745 -31.363 5.75733 26.4618 5.51378 35.3602 TIMING: 331000 CPU: 865.518, 0.00262762/step Wall: 865.518, 0.00262762/step, 7.05736 hours remaining, 205.988281 MB of memory in use. ENERGY: 331000 648.6296 1850.3366 1841.6393 102.1533 -212824.9208 17906.0926 0.0000 0.0000 34450.8363 -156025.2332 298.2435 -190476.0694 -155938.8701 298.9639 -234.5596 -198.5149 562755.5779 2.5445 2.4886 PRESSURE: 332000 237.574 22.4717 92.3986 22.471 131.054 -17.282 92.398 -17.2821 32.633 GPRESSURE: 332000 276.846 10.4689 54.1828 -38.2791 183.817 11.0144 67.8833 -58.8352 42.5469 PRESSAVG: 332000 14.3424 -22.663 37.1125 -22.663 -6.87418 12.5843 37.1125 12.5843 -21.8334 GPRESSAVG: 332000 14.512 -22.9049 37.4588 -22.7557 -6.90402 12.4661 36.9144 12.334 -21.9182 TIMING: 332000 CPU: 868.1, 0.0025814/step Wall: 868.1, 0.0025814/step, 6.93249 hours remaining, 205.988281 MB of memory in use. ENERGY: 332000 658.2361 1913.7718 1842.3832 116.3669 -213240.7536 18588.5118 0.0000 0.0000 34438.2592 -155683.2245 298.1347 -190121.4837 -155593.0785 298.8094 133.7535 167.7366 562881.3887 -4.7884 -4.7701 LDB: ============= START OF LOAD BALANCING ============== 872.122 LDB: ============== END OF LOAD BALANCING =============== 872.123 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 872.124 LDB: ============= START OF LOAD BALANCING ============== 872.382 LDB: Largest compute 5797 load 0.026541 is 22.2% of average load 0.119330 LDB: Average compute 0.001359 is 1.1% of average load 0.119330 LDB: TIME 872.385 LOAD: AVG 0.11933 MAX 0.176745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.184 MB LDB: TIME 872.386 LOAD: AVG 0.11933 MAX 0.176745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: TIME 872.386 LOAD: AVG 0.11933 MAX 0.176745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: ============== END OF LOAD BALANCING =============== 872.388 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 872.392 PRESSURE: 333000 -25.1204 -1.07223 168.221 -1.07213 -281.269 -68.3869 168.221 -68.3865 -45.1883 GPRESSURE: 333000 -13.4577 39.1891 246.729 -25.6955 -220.872 -72.2797 189.372 -84.9002 -23.5869 PRESSAVG: 333000 23.974 5.12711 25.3653 5.12709 -0.860214 -7.09708 25.3653 -7.09706 -4.41624 GPRESSAVG: 333000 23.9195 5.44265 25.0154 4.65895 -0.954462 -7.05108 25.4571 -7.15283 -4.18064 TIMING: 333000 CPU: 870.696, 0.0025959/step Wall: 870.696, 0.0025959/step, 6.97071 hours remaining, 204.953125 MB of memory in use. ENERGY: 333000 639.4523 1855.6319 1840.4690 101.5270 -213065.0592 18182.6744 0.0000 0.0000 34405.4914 -156039.8132 297.8510 -190445.3046 -155945.8735 298.7748 -117.1926 -85.9724 562694.2756 6.2325 6.2615 PRESSURE: 334000 -175.766 117.907 -15.7274 117.908 -51.1239 70.6646 -15.7271 70.6643 -139.644 GPRESSURE: 334000 -156.443 64.3899 -56.2376 134.917 -26.3134 95.4359 49.9081 141.911 -78.2318 PRESSAVG: 334000 -23.4545 1.91711 -4.46131 1.91709 38.3144 15.2143 -4.46127 15.2142 -0.030681 GPRESSAVG: 334000 -23.3298 1.62296 -4.01864 2.10121 38.3681 15.0215 -4.49778 15.3342 -0.0251474 TIMING: 334000 CPU: 873.285, 0.00258908/step Wall: 873.285, 0.00258908/step, 6.95168 hours remaining, 205.156250 MB of memory in use. ENERGY: 334000 644.7104 1895.8243 1810.3305 112.1337 -212827.8378 17968.2930 0.0000 0.0000 34488.6218 -155907.9240 298.5706 -190396.5459 -155810.3953 298.8439 -122.1782 -86.9959 562137.5083 4.9431 5.0044 PRESSURE: 335000 110.755 -88.1317 -28.2232 -88.1301 -260.747 -49.479 -28.2238 -49.4793 -199.961 GPRESSURE: 335000 125.275 -114.317 -29.1103 -79.8291 -243.153 -104.967 -36.7828 -3.17711 -137.982 PRESSAVG: 335000 -24.8853 -19.2562 -7.39728 -19.2561 3.68069 -4.0686 -7.39727 -4.06862 -0.626786 GPRESSAVG: 335000 -24.902 -19.1879 -7.88454 -18.8097 3.51627 -3.93726 -7.17687 -4.16292 -0.450773 TIMING: 335000 CPU: 875.889, 0.00260406/step Wall: 875.889, 0.00260406/step, 6.99119 hours remaining, 205.156250 MB of memory in use. ENERGY: 335000 641.4050 1871.5382 1852.5448 106.4717 -213361.2138 18229.3619 0.0000 0.0000 34820.0713 -155839.8210 301.4400 -190659.8923 -155736.7424 298.6471 -116.6510 -85.2865 561396.3530 -7.2771 -7.2788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 336000 -110.66 204.833 61.7952 204.834 28.36 -103.809 61.7957 -103.809 -116.629 GPRESSURE: 336000 -27.9416 312.469 22.7628 137.819 28.8018 -186.241 105.751 -13.1283 -95.9519 PRESSAVG: 336000 -2.90021 26.4589 4.13846 26.4589 25.8353 26.0403 4.13848 26.0403 -25.2165 GPRESSAVG: 336000 -2.75868 26.3856 4.8545 25.696 25.935 25.8731 3.75494 25.9982 -25.2858 TIMING: 336000 CPU: 878.588, 0.00269914/step Wall: 878.588, 0.00269914/step, 7.24569 hours remaining, 205.156250 MB of memory in use. ENERGY: 336000 628.2001 1878.6402 1846.5950 112.3485 -213286.2429 18117.7188 0.0000 0.0000 34482.6208 -156220.1194 298.5187 -190702.7402 -156128.2480 298.1754 -66.3095 -31.6972 560654.6460 -0.7604 -0.7031 LDB: ============= START OF LOAD BALANCING ============== 882.615 LDB: ============== END OF LOAD BALANCING =============== 882.615 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 882.616 LDB: ============= START OF LOAD BALANCING ============== 882.875 LDB: Largest compute 5797 load 0.026940 is 22.6% of average load 0.119355 LDB: Average compute 0.001367 is 1.1% of average load 0.119355 LDB: TIME 882.878 LOAD: AVG 0.119355 MAX 0.177989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.082 MB LDB: TIME 882.879 LOAD: AVG 0.119355 MAX 0.177989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: TIME 882.879 LOAD: AVG 0.119355 MAX 0.177989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: ============== END OF LOAD BALANCING =============== 882.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 882.885 PRESSURE: 337000 233.806 45.982 5.32753 45.9815 -14.3661 60.1754 5.32631 60.1749 98.6416 GPRESSURE: 337000 248.37 59.6889 6.73046 97.5659 8.35009 128.557 44.4368 35.775 157.368 PRESSAVG: 337000 8.26873 30.483 23.1769 30.4831 -0.766325 3.96226 23.1769 3.96221 6.35022 GPRESSAVG: 337000 8.25911 30.456 22.9273 30.7474 -0.947645 4.28147 23.1375 3.54975 6.44323 TIMING: 337000 CPU: 881.186, 0.00259784/step Wall: 881.186, 0.00259784/step, 6.97305 hours remaining, 204.492188 MB of memory in use. ENERGY: 337000 598.8360 1842.3497 1831.3702 104.7078 -213165.4303 18327.6580 0.0000 0.0000 34359.0860 -156101.4226 297.4492 -190460.5086 -156004.1641 298.0231 106.0270 138.0292 562361.7507 4.6175 4.5849 PRESSURE: 338000 -111.634 -56.327 11.8181 -56.3269 -131.068 40.7064 11.8177 40.7051 -17.5963 GPRESSURE: 338000 -67.9961 18.9182 107.171 -7.60366 -67.5137 -7.59442 13.5048 44.3556 -17.3081 PRESSAVG: 338000 -14.4106 -8.55604 -6.1714 -8.55606 -34.2055 1.14375 -6.17142 1.14376 43.1978 GPRESSAVG: 338000 -14.5252 -8.60133 -5.91386 -8.58217 -33.9906 0.973748 -6.09139 1.34653 42.8645 TIMING: 338000 CPU: 883.778, 0.00259196/step Wall: 883.778, 0.00259196/step, 6.95653 hours remaining, 204.492188 MB of memory in use. ENERGY: 338000 643.1708 1871.2718 1862.8676 109.0175 -213236.1966 18204.7158 0.0000 0.0000 34576.6851 -155968.4681 299.3330 -190545.1532 -155869.4974 297.7938 -86.7660 -50.9393 563491.3674 -1.8061 -1.8838 PRESSURE: 339000 -201.667 75.638 -53.972 75.6369 -302.969 59.4311 -53.9728 59.4306 -385.275 GPRESSURE: 339000 -184.11 73.9334 -145.245 90.1636 -234.356 133.284 -109.013 -11.5519 -362.268 PRESSAVG: 339000 -25.7836 24.1055 -21.0671 24.1055 48.228 1.70926 -21.0671 1.70925 1.81373 GPRESSAVG: 339000 -25.7145 24.2097 -21.6487 24.2925 48.4645 1.23845 -20.5973 2.33162 1.64331 TIMING: 339000 CPU: 886.368, 0.00259014/step Wall: 886.368, 0.00259014/step, 6.95093 hours remaining, 204.492188 MB of memory in use. ENERGY: 339000 632.8323 1849.6073 1872.2171 105.3133 -212251.5699 17596.3184 0.0000 0.0000 34547.7852 -155647.4965 299.0828 -190195.2817 -155560.8685 299.1009 -296.6370 -260.2447 562281.4967 8.0861 8.1311 PRESSURE: 340000 -131.173 241.752 -31.2866 241.752 -336.194 185.135 -31.2867 185.136 -291.471 GPRESSURE: 340000 -85.6335 335.482 -44.4044 159.754 -251.261 204.266 8.52669 93.3326 -295.263 PRESSAVG: 340000 -1.59942 28.3437 -5.74217 28.3437 28.8046 12.281 -5.74216 12.281 -31.8668 GPRESSAVG: 340000 -1.48802 28.15 -5.6451 28.5638 28.747 12.5061 -5.80031 12.2158 -31.912 TIMING: 340000 CPU: 888.964, 0.00259605/step Wall: 888.964, 0.00259605/step, 6.96608 hours remaining, 204.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340000 631.0004 1851.1628 1838.4303 104.2188 -212081.1888 17645.7010 0.0000 0.0000 34307.8124 -155702.8631 297.0054 -190010.6755 -155603.8593 299.5667 -252.9461 -210.7191 562737.1329 -1.5539 -1.5510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 893.097 LDB: ============== END OF LOAD BALANCING =============== 893.097 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 893.099 LDB: ============= START OF LOAD BALANCING ============== 893.359 LDB: Largest compute 5797 load 0.026875 is 22.5% of average load 0.119307 LDB: Average compute 0.001368 is 1.1% of average load 0.119307 LDB: TIME 893.363 LOAD: AVG 0.119307 MAX 0.177531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.062 MB LDB: TIME 893.363 LOAD: AVG 0.119307 MAX 0.177531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.133 MB LDB: TIME 893.363 LOAD: AVG 0.119307 MAX 0.177531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.133 MB LDB: ============== END OF LOAD BALANCING =============== 893.365 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 893.369 PRESSURE: 341000 -226.34 17.9666 -43.4118 17.9665 30.858 -61.5191 -43.4133 -61.5194 -71.3457 GPRESSURE: 341000 -214.081 -17.7646 -19.3227 73.3135 43.6662 -55.0871 -0.521649 -71.4171 -3.35942 PRESSAVG: 341000 8.33847 -11.461 14.0261 -11.461 10.1545 -20.3744 14.026 -20.3745 -30.7722 GPRESSAVG: 341000 7.9855 -11.3173 14.0777 -11.6037 10.1435 -20.026 14.1265 -20.8156 -30.5355 TIMING: 341000 CPU: 891.678, 0.00271404/step Wall: 891.678, 0.00271404/step, 7.28192 hours remaining, 203.980469 MB of memory in use. ENERGY: 341000 677.0353 1883.2368 1868.1038 97.1413 -213133.6493 18299.3673 0.0000 0.0000 34746.5163 -155562.2486 300.8033 -190308.7649 -155465.6163 299.3675 -88.9427 -57.9249 562967.6786 -4.0931 -4.1355 PRESSURE: 342000 -14.2104 -93.9267 166.532 -93.9264 -216.55 -90.6327 166.532 -90.6328 -154.856 GPRESSURE: 342000 11.0857 -57.1654 213.733 -114.34 -169.547 -117.832 122.794 -87.7312 -134.932 PRESSAVG: 342000 7.06952 -25.9402 -9.93049 -25.9403 18.9574 5.49029 -9.93049 5.49021 -13.0065 GPRESSAVG: 342000 7.40352 -25.8601 -9.70537 -25.7233 18.6826 4.92933 -10.0862 5.79337 -13.1402 TIMING: 342000 CPU: 894.259, 0.00258114/step Wall: 894.259, 0.00258114/step, 6.92462 hours remaining, 204.183594 MB of memory in use. ENERGY: 342000 630.8822 1911.9008 1834.3312 94.3542 -212223.9738 17808.1026 0.0000 0.0000 34547.8869 -155396.5159 299.0837 -189944.4027 -155303.1019 299.5737 -128.5387 -97.7975 562611.4599 4.3402 4.3153 PRESSURE: 343000 115.017 34.4143 145.549 34.4135 -46.1046 44.0332 145.548 44.0334 -49.5991 GPRESSURE: 343000 181.709 -14.8943 66.8367 20.171 -33.3232 6.55492 231.148 -18.6844 -38.6041 PRESSAVG: 343000 -4.01941 32.9707 -12.0973 32.9708 3.98811 -18.2068 -12.0973 -18.2068 -8.44872 GPRESSAVG: 343000 -4.33394 32.8741 -12.5501 32.6703 4.17613 -17.6596 -11.4868 -18.3934 -8.37632 TIMING: 343000 CPU: 896.857, 0.00259827/step Wall: 896.857, 0.00259827/step, 6.96985 hours remaining, 204.183594 MB of memory in use. ENERGY: 343000 631.7724 1913.3427 1837.9332 113.8126 -212838.8148 18224.2362 0.0000 0.0000 34465.5856 -155652.1321 298.3712 -190117.7178 -155557.7834 299.5247 6.4378 36.5939 562165.2144 -2.8267 -2.8447 PRESSURE: 344000 78.8589 -119.076 177.555 -119.076 -106.392 13.1367 177.555 13.1362 21.9942 GPRESSURE: 344000 127.362 -86.1283 197.908 -58.5198 -91.5752 68.9132 204.528 18.032 65.5268 PRESSAVG: 344000 54.8284 -6.42791 -0.864987 -6.42788 -23.5906 -21.6353 -0.86498 -21.6353 -20.8841 GPRESSAVG: 344000 54.8853 -6.40975 -0.40337 -6.17594 -23.4965 -21.607 -1.50712 -22.0215 -20.9806 TIMING: 344000 CPU: 899.462, 0.0026046/step Wall: 899.462, 0.0026046/step, 6.98612 hours remaining, 204.183594 MB of memory in use. ENERGY: 344000 624.4263 1881.5337 1829.4575 105.4269 -212650.6974 18043.0449 0.0000 0.0000 34646.3922 -155520.4158 299.9365 -190166.8080 -155421.7930 299.5878 -1.8464 33.7714 561529.0011 3.4512 3.4694 LDB: ============= START OF LOAD BALANCING ============== 903.488 LDB: ============== END OF LOAD BALANCING =============== 903.488 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 903.49 LDB: ============= START OF LOAD BALANCING ============== 903.751 LDB: Largest compute 5797 load 0.027224 is 22.8% of average load 0.119244 LDB: Average compute 0.001365 is 1.1% of average load 0.119244 LDB: TIME 903.754 LOAD: AVG 0.119244 MAX 0.177494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.465 MB LDB: TIME 903.754 LOAD: AVG 0.119244 MAX 0.177494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: TIME 903.755 LOAD: AVG 0.119244 MAX 0.177494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 903.757 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 903.761 PRESSURE: 345000 -138.514 8.72838 161.586 8.72805 -219.588 -24.0634 161.586 -24.0628 -124.06 GPRESSURE: 345000 -105.964 13.7397 159.017 10.298 -210.391 -1.39762 160.518 -143.419 -52.6237 PRESSAVG: 345000 -0.915223 -38.0734 -2.11077 -38.0734 -18.7482 -14.1027 -2.11081 -14.1027 37.581 GPRESSAVG: 345000 -0.547448 -38.1901 -1.8267 -37.9418 -19.0551 -14.1227 -2.33488 -13.7772 37.5817 TIMING: 345000 CPU: 902.078, 0.00261569/step Wall: 902.078, 0.00261569/step, 7.01515 hours remaining, 204.242188 MB of memory in use. ENERGY: 345000 657.8169 1942.8062 1826.2434 123.9467 -213097.5412 18170.0420 0.0000 0.0000 34554.3992 -155822.2868 299.1401 -190376.6860 -155735.6918 299.3832 -160.7207 -122.9926 563298.9567 5.9725 5.9931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 346000 6.65283 9.94362 -152.543 9.94328 -32.3347 -39.775 -152.543 -39.7744 -207.572 GPRESSURE: 346000 1.32347 -17.9845 -195.981 -6.62112 29.21 -90.5645 -183.104 17.7764 -164.627 PRESSAVG: 346000 -21.2281 -13.4265 -10.2314 -13.4264 30.5821 -0.930212 -10.2314 -0.930217 -10.7841 GPRESSAVG: 346000 -21.2264 -12.9792 -10.7356 -14.363 30.6928 -1.11784 -9.78377 -0.676551 -10.9989 TIMING: 346000 CPU: 904.715, 0.002637/step Wall: 904.715, 0.002637/step, 7.07155 hours remaining, 204.367188 MB of memory in use. ENERGY: 346000 633.0136 1954.3465 1802.8688 111.6919 -212646.0722 17963.7592 0.0000 0.0000 34499.4455 -155680.9467 298.6644 -190180.3921 -155585.0389 298.9706 -77.7514 -44.6979 561622.7331 -0.4767 -0.5108 PRESSURE: 347000 -119.406 109.825 41.6356 109.825 -46.2839 54.9213 41.6349 54.9212 -154.119 GPRESSURE: 347000 -90.1018 100.118 42.0476 26.3915 17.3406 40.1952 116.626 22.6612 -137.883 PRESSAVG: 347000 -19.778 -14.3858 -2.89835 -14.3859 33.0586 16.215 -2.8983 16.2149 7.48905 GPRESSAVG: 347000 -19.598 -14.9194 -3.07017 -13.3187 32.9319 16.6306 -2.90771 15.6356 7.57419 TIMING: 347000 CPU: 907.327, 0.00261219/step Wall: 907.327, 0.00261219/step, 7.00429 hours remaining, 204.367188 MB of memory in use. ENERGY: 347000 626.9455 1910.7417 1856.0847 100.1996 -212561.2716 18150.8920 0.0000 0.0000 34649.5157 -155266.8924 299.9635 -189916.4080 -155171.4538 300.1988 -106.6029 -70.2149 563487.6521 6.9232 6.9694 PRESSURE: 348000 -51.0178 -112.071 -59.6542 -112.071 89.7311 -56.2703 -59.654 -56.2712 -268.073 GPRESSURE: 348000 -30.7144 -125.372 -42.9809 -100.784 128.267 -11.743 -126.875 -14.751 -239.69 PRESSAVG: 348000 6.21008 17.8315 -1.34334 17.8315 -15.0935 -25.6775 -1.34333 -25.6775 3.52315 GPRESSAVG: 348000 6.21129 18.1515 -0.90041 17.2187 -15.0488 -25.5851 -1.81988 -25.4838 3.58166 TIMING: 348000 CPU: 909.944, 0.00261714/step Wall: 909.944, 0.00261714/step, 7.01684 hours remaining, 204.367188 MB of memory in use. ENERGY: 348000 664.1200 1870.5861 1860.0416 108.8344 -212718.8994 18039.2090 0.0000 0.0000 34729.6472 -155446.4610 300.6572 -190176.1082 -155351.0724 300.2117 -76.4532 -47.3790 561579.3649 -1.7868 -1.7519 LDB: ============= START OF LOAD BALANCING ============== 913.976 LDB: ============== END OF LOAD BALANCING =============== 913.977 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 913.978 LDB: ============= START OF LOAD BALANCING ============== 914.239 LDB: Largest compute 5797 load 0.026151 is 21.9% of average load 0.119314 LDB: Average compute 0.001353 is 1.1% of average load 0.119314 LDB: TIME 914.243 LOAD: AVG 0.119314 MAX 0.182261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.211 MB LDB: TIME 914.243 LOAD: AVG 0.119314 MAX 0.182261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.309 MB LDB: TIME 914.243 LOAD: AVG 0.119314 MAX 0.182261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 914.245 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 914.249 PRESSURE: 349000 -39.6991 136.998 -28.842 136.998 -122.584 35.956 -28.8415 35.9556 -126.072 GPRESSURE: 349000 -38.0335 106.587 -11.2585 140.315 -69.722 90.6976 52.2678 58.1194 -87.8063 PRESSAVG: 349000 27.3668 4.14224 32.4541 4.14223 -26.8967 6.26824 32.4541 6.26824 4.23071 GPRESSAVG: 349000 27.3242 4.05685 32.3563 4.40753 -26.7715 6.16713 32.4662 6.03033 4.05692 TIMING: 349000 CPU: 912.565, 0.00262118/step Wall: 912.565, 0.00262118/step, 7.02694 hours remaining, 204.183594 MB of memory in use. ENERGY: 349000 652.4015 1881.6942 1830.4097 95.1740 -212426.4545 18079.4370 0.0000 0.0000 34633.9184 -155253.4198 299.8285 -189887.3382 -155152.0530 300.3722 -96.1185 -65.1872 563376.4925 1.5669 1.5366 PRESSURE: 350000 -79.8274 17.6639 -59.0108 17.6638 -399.89 16.4386 -59.0113 16.4382 -201.137 GPRESSURE: 350000 -45.0151 21.7898 67.8216 68.275 -326.976 13.3415 -85.1035 -0.812263 -204.103 PRESSAVG: 350000 5.10877 2.75413 14.0168 2.7541 5.74294 -33.0216 14.0168 -33.0216 -16.9475 GPRESSAVG: 350000 5.1553 2.54201 13.7769 3.49431 5.86903 -33.0378 14.313 -32.6402 -16.8443 TIMING: 350000 CPU: 915.167, 0.00260156/step Wall: 915.167, 0.00260156/step, 6.97364 hours remaining, 204.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350000 658.8986 1910.2072 1860.1316 113.4044 -211854.9189 17785.2900 0.0000 0.0000 34873.4452 -154653.5420 301.9021 -189526.9872 -154559.6860 301.1894 -226.9517 -192.0312 564850.6667 -2.0319 -1.9400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 351000 -36.6698 -75.8407 -162.789 -75.8409 -104.294 -139.152 -162.789 -139.151 -112.605 GPRESSURE: 351000 -31.2874 -85.2033 -137.365 -63.1837 -2.1472 -179.715 -177.079 -76.5918 -124.568 PRESSAVG: 351000 16.3379 -7.47886 12.552 -7.47885 -37.4419 3.33225 12.552 3.33229 10.2692 GPRESSAVG: 351000 15.97 -7.24707 12.0154 -8.45918 -37.3816 3.39678 13.0659 2.98454 10.2586 TIMING: 351000 CPU: 917.79, 0.00262326/step Wall: 917.79, 0.00262326/step, 7.03105 hours remaining, 204.183594 MB of memory in use. ENERGY: 351000 608.3357 1829.4480 1857.7083 103.8967 -212196.8614 17908.6004 0.0000 0.0000 34995.1250 -154893.7474 302.9555 -189888.8724 -154804.6541 302.3156 -84.5229 -52.6676 562695.4170 -3.6116 -3.7177 PRESSURE: 352000 145.402 -140.587 -65.8453 -140.587 -31.7324 -166.57 -65.8459 -166.572 227.193 GPRESSURE: 352000 198.041 -94.7173 -32.3007 -110.477 -38.7552 -165.718 -82.6467 -187.498 261.713 PRESSAVG: 352000 14.5419 15.8012 -33.396 15.8012 -0.641634 -16.5981 -33.396 -16.5981 8.5252 GPRESSAVG: 352000 14.7764 15.8429 -32.8936 16.1473 -0.669513 -16.7977 -33.6022 -16.8369 8.524 TIMING: 352000 CPU: 920.374, 0.00258384/step Wall: 920.374, 0.00258384/step, 6.92469 hours remaining, 204.183594 MB of memory in use. ENERGY: 352000 668.3525 1894.8058 1827.7697 100.6356 -213004.3606 18498.5629 0.0000 0.0000 34463.2684 -155550.9657 298.3512 -190014.2341 -155452.1236 300.4796 113.6206 140.3330 561617.8025 7.4751 7.5436 LDB: ============= START OF LOAD BALANCING ============== 924.401 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 924.401 LDB: =============== DONE WITH MIGRATION ================ 924.402 LDB: ============= START OF LOAD BALANCING ============== 924.662 LDB: Largest compute 5797 load 0.026142 is 21.9% of average load 0.119248 LDB: Average compute 0.001352 is 1.1% of average load 0.119248 LDB: TIME 924.665 LOAD: AVG 0.119248 MAX 0.178709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.184 MB LDB: TIME 924.665 LOAD: AVG 0.119248 MAX 0.178709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.387 MB LDB: TIME 924.666 LOAD: AVG 0.119248 MAX 0.178709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 924.667 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 924.672 PRESSURE: 353000 181.827 195.468 -23.5539 195.468 -131.036 -81.7979 -23.5543 -81.7986 -42.4852 GPRESSURE: 353000 210.392 111.895 36.1632 139.016 -17.8824 -103.722 -68.7463 -25.6448 -75.9002 PRESSAVG: 353000 6.85719 5.43532 25.3018 5.43533 32.0897 -6.64134 25.3018 -6.64133 -26.3097 GPRESSAVG: 353000 6.98113 5.60488 25.4385 5.17875 31.9041 -6.9245 25.0608 -6.49232 -26.4689 TIMING: 353000 CPU: 922.975, 0.00260103/step Wall: 922.975, 0.00260103/step, 6.97004 hours remaining, 204.753906 MB of memory in use. ENERGY: 353000 655.5765 1874.3704 1843.7474 106.3697 -213101.7331 18453.2848 0.0000 0.0000 34633.7620 -155534.6224 299.8271 -190168.3843 -155442.5789 299.8594 2.7686 38.8698 561556.3556 4.2124 4.1388 PRESSURE: 354000 -116.274 142.104 -153.603 142.105 150.329 -1.93997 -153.603 -1.93897 -154.09 GPRESSURE: 354000 -63.0005 100.938 -145.369 228.174 119.405 -88.1266 -129.549 91.8112 -81.7066 PRESSAVG: 354000 68.2608 -2.87316 27.7549 -2.87317 -71.399 24.0543 27.7549 24.0543 10.0468 GPRESSAVG: 354000 68.3977 -3.18545 27.5195 -2.21637 -71.5133 23.9547 27.9326 24.1879 10.1607 TIMING: 354000 CPU: 925.594, 0.00261932/step Wall: 925.594, 0.00261932/step, 7.01832 hours remaining, 204.753906 MB of memory in use. ENERGY: 354000 632.6444 1935.4972 1845.5644 97.4600 -212963.8284 18150.7111 0.0000 0.0000 34725.3031 -155576.6482 300.6196 -190301.9513 -155481.5447 299.6083 -40.0118 -8.4340 563359.3586 2.3028 2.3484 PRESSURE: 355000 13.3968 -19.9522 76.1877 -19.9526 132.54 -47.23 76.1868 -47.2307 32.8932 GPRESSURE: 355000 26.7419 -30.7843 94.2539 19.4882 109.999 -207.542 49.2607 -71.9216 149.037 PRESSAVG: 355000 3.47571 -8.76067 -21.1767 -8.76065 -15.9887 11.0082 -21.1767 11.0081 37.7735 GPRESSAVG: 355000 3.2491 -8.31919 -21.0774 -9.07546 -15.8909 11.2054 -21.1742 10.7042 38.0113 TIMING: 355000 CPU: 928.196, 0.00260221/step Wall: 928.196, 0.00260221/step, 6.97176 hours remaining, 204.753906 MB of memory in use. ENERGY: 355000 629.4295 1906.5796 1840.0636 110.4514 -213071.2480 18242.6888 0.0000 0.0000 34526.5305 -155815.5046 298.8988 -190342.0351 -155715.5130 299.3715 59.6101 95.2595 560559.7733 8.4202 8.4565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 356000 -132.044 -65.7971 -175.388 -65.7971 -25.2485 123.167 -175.388 123.167 -33.2173 GPRESSURE: 356000 -104.276 -130.965 -199.103 -19.0422 25.7264 107.504 -121.71 75.6335 -20.8955 PRESSAVG: 356000 1.15688 -20.0994 16.6271 -20.0993 25.478 11.7546 16.6271 11.7546 -17.298 GPRESSAVG: 356000 1.40601 -20.471 17.2321 -20.153 25.4547 11.6898 16.8346 11.8478 -17.4821 TIMING: 356000 CPU: 930.932, 0.0027362/step Wall: 930.932, 0.0027362/step, 7.32998 hours remaining, 204.753906 MB of memory in use. ENERGY: 356000 638.4411 1860.7320 1842.3655 105.2844 -213322.9654 18080.3309 0.0000 0.0000 34619.0182 -156176.7933 299.6995 -190795.8116 -156076.9199 299.2268 -63.5034 -33.1484 561478.7149 3.1123 3.1262 LDB: ============= START OF LOAD BALANCING ============== 934.962 LDB: ============== END OF LOAD BALANCING =============== 934.963 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 934.964 LDB: ============= START OF LOAD BALANCING ============== 935.225 LDB: Largest compute 5797 load 0.027266 is 22.8% of average load 0.119417 LDB: Average compute 0.001365 is 1.1% of average load 0.119417 LDB: TIME 935.229 LOAD: AVG 0.119417 MAX 0.177668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.523 MB LDB: TIME 935.229 LOAD: AVG 0.119417 MAX 0.177668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.523 MB LDB: TIME 935.229 LOAD: AVG 0.119417 MAX 0.177668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 935.231 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 935.236 PRESSURE: 357000 -113.693 -150.426 58.1176 -150.425 -102.424 51.0434 58.1177 51.0419 -109.769 GPRESSURE: 357000 -112.338 -133.845 17.1838 -121.018 -41.4967 71.7103 55.3202 -11.115 -70.3963 PRESSAVG: 357000 1.4458 -7.2532 14.5106 -7.25314 13.5613 -26.0513 14.5106 -26.0513 -8.54919 GPRESSAVG: 357000 1.37185 -7.04316 13.8956 -6.87937 13.6469 -26.2819 14.7756 -25.8717 -8.46162 TIMING: 357000 CPU: 933.548, 0.00261578/step Wall: 933.548, 0.00261578/step, 7.00667 hours remaining, 205.117188 MB of memory in use. ENERGY: 357000 640.0242 1874.9422 1842.1163 104.9160 -212751.1486 17938.1622 0.0000 0.0000 34395.3641 -155955.6236 297.7633 -190350.9877 -155857.5218 298.2991 -108.6284 -74.7437 562895.0335 2.1527 2.1857 PRESSURE: 358000 -186.129 94.3666 -114.381 94.366 -298.817 15.6207 -114.38 15.621 -139.605 GPRESSURE: 358000 -107.184 122.237 -167.121 110.627 -314.801 23.7387 -116.478 0.315751 -120.785 PRESSAVG: 358000 0.306986 23.5716 4.37887 23.5716 -16.8412 17.8785 4.37885 17.8785 19.9724 GPRESSAVG: 358000 0.491702 24.0824 4.40345 23.3701 -16.8029 18.0009 4.14037 17.2653 19.9063 TIMING: 358000 CPU: 936.152, 0.00260338/step Wall: 936.152, 0.00260338/step, 6.97271 hours remaining, 205.117188 MB of memory in use. ENERGY: 358000 652.1818 1959.1726 1823.8534 92.4128 -212610.7358 17921.3718 0.0000 0.0000 34285.4728 -155876.2706 296.8120 -190161.7434 -155784.9591 298.8237 -208.1838 -180.9232 562552.3144 1.1461 1.1983 PRESSURE: 359000 -55.6045 -90.4233 96.6247 -90.4244 27.2209 -76.4663 96.6252 -76.4682 -210.527 GPRESSURE: 359000 -54.9438 3.85635 75.1712 -101.691 59.3416 -93.4551 81.177 -99.7273 -158.073 PRESSAVG: 359000 -2.11257 0.111031 -16.5207 0.111047 -2.60228 -25.282 -16.5207 -25.2819 19.4766 GPRESSAVG: 359000 -2.20276 0.112099 -16.3354 -0.044847 -2.33928 -24.974 -16.7061 -25.0602 19.1847 TIMING: 359000 CPU: 938.743, 0.00259144/step Wall: 938.743, 0.00259144/step, 6.94003 hours remaining, 205.117188 MB of memory in use. ENERGY: 359000 693.7902 1836.2910 1868.5202 113.7489 -212820.9723 18129.9994 0.0000 0.0000 34458.6072 -155720.0155 298.3108 -190178.6227 -155619.6747 299.3156 -79.6368 -51.2250 562005.3130 4.9206 4.8809 PRESSURE: 360000 -27.3605 65.9456 128.37 65.945 -39.7314 -7.81165 128.37 -7.81208 -94.8855 GPRESSURE: 360000 -30.667 113.378 26.3686 88.3743 10.9201 4.41291 175.949 44.9672 -40.9543 PRESSAVG: 360000 -13.3929 -2.55062 4.89633 -2.55061 26.4916 21.7361 4.89629 21.7361 -2.41595 GPRESSAVG: 360000 -13.4539 -3.31683 5.09327 -2.26642 26.021 21.5711 4.84995 21.8786 -2.20583 TIMING: 360000 CPU: 941.337, 0.00259388/step Wall: 941.337, 0.00259388/step, 6.94583 hours remaining, 205.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360000 613.4442 1898.0809 1849.7461 107.0282 -212866.2695 18079.1455 0.0000 0.0000 34581.7655 -155737.0592 299.3770 -190318.8246 -155634.1650 299.2913 -53.9925 -20.2337 560477.0248 3.5609 3.4538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 945.395 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 945.395 LDB: =============== DONE WITH MIGRATION ================ 945.397 LDB: ============= START OF LOAD BALANCING ============== 945.657 LDB: Largest compute 5797 load 0.029276 is 24.5% of average load 0.119257 LDB: Average compute 0.001365 is 1.1% of average load 0.119257 LDB: TIME 945.661 LOAD: AVG 0.119257 MAX 0.179228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.152 MB LDB: TIME 945.661 LOAD: AVG 0.119257 MAX 0.179228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.172 MB LDB: TIME 945.661 LOAD: AVG 0.119257 MAX 0.179228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 945.663 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 945.667 PRESSURE: 361000 192.308 -61.1387 87.5892 -61.1387 -168.216 60.6159 87.5881 60.6164 201.235 GPRESSURE: 361000 206.181 -38.4984 74.005 -71.7094 -157.599 74.1843 91.4506 59.4911 268.421 PRESSAVG: 361000 -11.4353 6.2293 19.8341 6.2293 -5.06717 -1.04629 19.8341 -1.04626 16.149 GPRESSAVG: 361000 -11.3732 6.44607 20.1213 5.67961 -4.94631 -0.722423 20.0366 -1.32098 15.9259 TIMING: 361000 CPU: 943.968, 0.00263093/step Wall: 943.968, 0.00263093/step, 7.0443 hours remaining, 205.117188 MB of memory in use. ENERGY: 361000 633.9105 1900.4075 1824.2305 103.0606 -212892.0876 18165.6771 0.0000 0.0000 34755.8212 -155508.9802 300.8838 -190264.8014 -155416.3716 299.9141 75.1087 105.6677 561430.8986 -0.1178 -0.1312 PRESSURE: 362000 165.832 154.207 -113.127 154.208 21.6248 -77.1133 -113.127 -77.1131 -216.311 GPRESSURE: 362000 187.906 218.511 -62.8301 131.534 120.248 -143.496 -54.7357 20.8611 -229.693 PRESSAVG: 362000 -6.33005 -2.7167 2.44758 -2.71666 25.6122 6.23942 2.44752 6.23943 -17.0905 GPRESSAVG: 362000 -6.20303 -2.73876 2.40419 -2.51918 25.6313 5.82912 2.15364 6.65664 -17.0142 TIMING: 362000 CPU: 946.561, 0.00259265/step Wall: 946.561, 0.00259265/step, 6.94111 hours remaining, 205.320312 MB of memory in use. ENERGY: 362000 666.8105 1888.1327 1838.2530 106.1380 -212990.4181 18240.9141 0.0000 0.0000 34506.4419 -155743.7280 298.7249 -190250.1699 -155646.6047 299.4864 -9.6179 26.1536 563268.9113 0.7305 0.8047 PRESSURE: 363000 -154.316 123.615 31.8245 123.615 29.9287 205.046 31.8239 205.046 -42.1731 GPRESSURE: 363000 -100.773 90.9242 48.8851 105.942 39.4575 164.773 5.74221 238.773 -2.2862 PRESSAVG: 363000 25.933 3.07784 10.8072 3.07786 3.9176 -7.40441 10.8072 -7.40442 -14.8866 GPRESSAVG: 363000 25.7122 3.22468 10.7934 3.35281 4.0219 -7.04235 11.0785 -7.40709 -14.897 TIMING: 363000 CPU: 949.159, 0.0025983/step Wall: 949.159, 0.0025983/step, 6.95549 hours remaining, 205.320312 MB of memory in use. ENERGY: 363000 629.9102 1921.4241 1826.4130 111.4889 -213061.5111 18175.0118 0.0000 0.0000 34489.3960 -155907.8670 298.5774 -190397.2631 -155810.6084 298.6304 -55.5202 -21.2004 561613.1828 4.9880 4.9457 PRESSURE: 364000 36.8586 -85.5066 -21.6277 -85.5065 0.206897 -48.2002 -21.6282 -48.2003 -137.063 GPRESSURE: 364000 42.2296 -30.1634 -80.1705 -35.3222 20.5416 -13.7716 3.51643 -37.7481 -54.4108 PRESSAVG: 364000 6.66452 -29.0264 5.28927 -29.0264 -7.59484 7.669 5.28926 7.66898 -8.02149 GPRESSAVG: 364000 6.58847 -28.9166 5.24744 -29.3142 -7.60973 7.60666 5.22792 7.43317 -7.79375 TIMING: 364000 CPU: 951.764, 0.00260516/step Wall: 951.764, 0.00260516/step, 6.97315 hours remaining, 205.320312 MB of memory in use. ENERGY: 364000 654.6014 1902.5992 1866.0613 101.3985 -213226.7060 18152.3781 0.0000 0.0000 34548.2318 -156001.4358 299.0867 -190549.6676 -155909.3179 298.2906 -33.3326 2.7868 560921.0597 -2.9839 -2.9383 LDB: ============= START OF LOAD BALANCING ============== 955.794 LDB: ============== END OF LOAD BALANCING =============== 955.794 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 955.796 LDB: ============= START OF LOAD BALANCING ============== 956.055 LDB: Largest compute 5797 load 0.026633 is 22.3% of average load 0.119238 LDB: Average compute 0.001358 is 1.1% of average load 0.119238 LDB: TIME 956.059 LOAD: AVG 0.119238 MAX 0.177562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.383 MB LDB: TIME 956.059 LOAD: AVG 0.119238 MAX 0.177562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.387 MB LDB: TIME 956.059 LOAD: AVG 0.119238 MAX 0.177562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 956.061 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 956.065 PRESSURE: 365000 51.6523 16.3564 -243.949 16.3568 -38.324 82.6746 -243.949 82.6726 -61.1429 GPRESSURE: 365000 115.798 65.8308 -228.073 -47.5087 6.40467 -32.8325 -181.897 76.7096 -72.2979 PRESSAVG: 365000 6.35194 -21.4663 -15.577 -21.4662 2.96562 -14.3971 -15.577 -14.3971 -4.48556 GPRESSAVG: 365000 6.59557 -21.9291 -15.3341 -21.135 3.03022 -14.6785 -15.3721 -14.4136 -4.69468 TIMING: 365000 CPU: 954.372, 0.00260819/step Wall: 954.372, 0.00260819/step, 6.98054 hours remaining, 206.089844 MB of memory in use. ENERGY: 365000 631.3541 1943.4359 1830.6207 111.8470 -212981.1579 18226.4776 0.0000 0.0000 34573.3549 -155664.0676 299.3042 -190237.4225 -155572.7468 298.7754 -15.9382 16.6349 563182.2409 1.6107 1.6437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366000 -142.484 -125.929 -26.8155 -125.929 -228.976 -7.84274 -26.816 -7.84387 -296.7 GPRESSURE: 366000 -158.318 -98.2911 11.5666 -141.946 -235.732 1.92045 -67.6155 -52.8752 -194.66 PRESSAVG: 366000 -14.4111 13.56 8.80914 13.56 15.0443 2.65745 8.80919 2.65745 -0.782713 GPRESSAVG: 366000 -14.303 14.5859 8.37073 13.1016 14.6162 2.70644 8.64958 2.39008 -0.547982 TIMING: 366000 CPU: 956.998, 0.00262534/step Wall: 956.998, 0.00262534/step, 7.0257 hours remaining, 206.285156 MB of memory in use. ENERGY: 366000 628.2683 1898.3381 1821.4891 104.0939 -212053.3788 17750.7918 0.0000 0.0000 34414.3767 -155436.0209 297.9279 -189850.3976 -155350.1561 299.7517 -222.7201 -196.2365 563449.7513 -0.0498 -0.0783 PRESSURE: 367000 159.072 90.7177 -76.6689 90.7194 41.691 -9.78519 -76.6698 -9.78502 -46.9291 GPRESSURE: 367000 174.388 24.2802 -66.7503 145.818 113.044 54.7527 -73.6253 -149.581 -35.9942 PRESSAVG: 367000 24.1708 14.5252 30.3156 14.5252 -7.38152 18.069 30.3156 18.069 -25.1699 GPRESSAVG: 367000 23.9723 14.6838 30.1229 14.851 -7.04025 17.8226 30.2647 18.49 -25.2535 TIMING: 367000 CPU: 959.59, 0.00259293/step Wall: 959.59, 0.00259293/step, 6.93824 hours remaining, 206.285156 MB of memory in use. ENERGY: 367000 648.7784 1899.9520 1821.9028 115.9448 -212757.2952 18210.7485 0.0000 0.0000 34450.7822 -155609.1865 298.2431 -190059.9687 -155516.3061 299.9721 51.2781 83.8126 562168.0141 -2.7935 -2.7738 PRESSURE: 368000 -52.8509 -43.6281 -135.897 -43.628 -158.078 34.9407 -135.898 34.9417 -263.064 GPRESSURE: 368000 9.31829 -88.1398 -194.815 1.7427 -109.859 -61.2075 -50.0266 22.2286 -275.273 PRESSAVG: 368000 -5.15489 -17.7174 -21.9594 -17.7175 -19.2151 -2.45665 -21.9594 -2.45662 6.63078 GPRESSAVG: 368000 -5.46576 -17.8813 -21.8982 -17.8337 -19.0809 -2.23227 -21.8131 -2.79821 6.56049 TIMING: 368000 CPU: 962.17, 0.00257906/step Wall: 962.17, 0.00257906/step, 6.90041 hours remaining, 206.285156 MB of memory in use. ENERGY: 368000 658.0866 1825.6270 1813.8988 99.1831 -212721.4517 18068.6879 0.0000 0.0000 34457.0839 -155798.8844 298.2976 -190255.9683 -155702.9335 299.0122 -157.9976 -125.2711 562612.5924 -5.9131 -5.9954 LDB: ============= START OF LOAD BALANCING ============== 966.193 LDB: ============== END OF LOAD BALANCING =============== 966.193 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 966.195 LDB: ============= START OF LOAD BALANCING ============== 966.455 LDB: Largest compute 5797 load 0.026572 is 22.3% of average load 0.119229 LDB: Average compute 0.001365 is 1.1% of average load 0.119229 LDB: TIME 966.459 LOAD: AVG 0.119229 MAX 0.177965 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.676 MB LDB: TIME 966.459 LOAD: AVG 0.119229 MAX 0.177965 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.676 MB LDB: TIME 966.459 LOAD: AVG 0.119229 MAX 0.177965 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.676 MB LDB: ============== END OF LOAD BALANCING =============== 966.461 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 966.465 PRESSURE: 369000 -208.267 66.4932 163.067 66.4933 -214.235 -66.0307 163.068 -66.0309 5.4293 GPRESSURE: 369000 -185.235 8.1967 57.1845 -6.27371 -190.241 -120.46 137.236 -113.487 56.7402 PRESSAVG: 369000 4.99288 -12.3557 -14.1815 -12.3557 25.6062 26.7578 -14.1815 26.7579 -27.1909 GPRESSAVG: 369000 4.89653 -13.0221 -13.9802 -11.7497 25.7277 26.6779 -14.1257 26.5125 -27.1279 TIMING: 369000 CPU: 964.767, 0.00259779/step Wall: 964.767, 0.00259779/step, 6.9498 hours remaining, 204.183594 MB of memory in use. ENERGY: 369000 635.4069 1902.2661 1888.2365 111.6590 -212924.0940 18009.1807 0.0000 0.0000 34487.1403 -155890.2046 298.5578 -190377.3448 -155794.9005 298.5890 -139.0243 -106.2453 562679.8046 1.1360 1.1654 PRESSURE: 370000 -103.542 -85.1753 -4.05076 -85.176 -156.774 85.0125 -4.05072 85.0131 -63.6516 GPRESSURE: 370000 -60.6385 -26.6145 -44.7972 -111.996 -119.384 164.934 -4.80595 49.0982 -54.9892 PRESSAVG: 370000 27.7068 0.219696 -31.1662 0.219718 -22.2511 -5.35655 -31.1661 -5.35655 2.76793 GPRESSAVG: 370000 27.6485 0.336962 -31.317 -0.341583 -22.2716 -5.20923 -31.0603 -5.18395 2.80732 TIMING: 370000 CPU: 967.346, 0.0025785/step Wall: 967.346, 0.0025785/step, 6.89749 hours remaining, 204.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370000 659.4848 1928.2446 1815.4945 91.8307 -212873.8655 18094.0568 0.0000 0.0000 34376.3039 -155908.4501 297.5983 -190284.7540 -155807.7869 298.5682 -107.9893 -78.3371 562302.5838 2.7412 2.7281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 370000 WRITING COORDINATES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 371000 -90.6042 132.663 -137.775 132.662 -59.0666 -9.75824 -137.774 -9.75809 -65.1527 GPRESSURE: 371000 -51.4382 98.4365 -178.496 45.6465 -28.4623 -25.1655 -100.256 17.7548 -44.5769 PRESSAVG: 371000 3.64696 13.3254 -59.3682 13.3254 -0.193196 -22.5466 -59.3682 -22.5467 -4.63356 GPRESSAVG: 371000 3.86882 13.5351 -59.232 13.6442 -0.451782 -22.8899 -59.3985 -22.4324 -4.86612 TIMING: 371000 CPU: 969.977, 0.00263083/step Wall: 969.977, 0.00263084/step, 7.03675 hours remaining, 204.183594 MB of memory in use. ENERGY: 371000 627.3819 1901.0827 1870.3901 107.3418 -212901.6823 18084.5657 0.0000 0.0000 34582.4665 -155728.4536 299.3831 -190310.9201 -155628.7236 298.6640 -71.6078 -41.4925 562723.8915 -0.3933 -0.4830 PRESSURE: 372000 -18.7125 100.583 -47.5138 100.583 127.538 -63.7558 -47.5137 -63.7561 -138.679 GPRESSURE: 372000 56.5245 131.939 -77.5669 48.8521 153.328 -80.4787 29.4277 -125.914 -138.302 PRESSAVG: 372000 53.9605 10.6854 -25.6408 10.6854 -47.6056 -11.1291 -25.6408 -11.1291 -8.37735 GPRESSAVG: 372000 53.8708 10.7103 -25.7458 10.5693 -47.465 -10.3723 -26.0581 -11.1802 -8.43699 TIMING: 372000 CPU: 972.558, 0.00258178/step Wall: 972.558, 0.00258178/step, 6.90481 hours remaining, 204.183594 MB of memory in use. ENERGY: 372000 639.0581 1898.7816 1853.4863 95.9912 -213699.5698 18370.7918 0.0000 0.0000 34832.1843 -156009.2766 301.5449 -190841.4609 -155915.4951 299.0773 -9.9513 23.8501 562430.3178 -0.6741 -0.6771 LDB: ============= START OF LOAD BALANCING ============== 976.582 LDB: ============== END OF LOAD BALANCING =============== 976.583 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 976.584 LDB: ============= START OF LOAD BALANCING ============== 976.844 LDB: Largest compute 5797 load 0.026471 is 22.2% of average load 0.119301 LDB: Average compute 0.001361 is 1.1% of average load 0.119301 LDB: TIME 976.847 LOAD: AVG 0.119301 MAX 0.176572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.465 MB LDB: TIME 976.848 LOAD: AVG 0.119301 MAX 0.176572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: TIME 976.848 LOAD: AVG 0.119301 MAX 0.176572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 976.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 976.854 PRESSURE: 373000 -151.848 18.3769 -42.6065 18.378 69.005 16.3948 -42.6058 16.3939 -13.384 GPRESSURE: 373000 -95.5004 46.0799 -57.2214 61.0925 71.9491 62.6607 -48.7642 68.299 25.3725 PRESSAVG: 373000 -12.7536 16.8635 -10.2644 16.8634 -8.14815 16.1081 -10.2644 16.1081 36.9602 GPRESSAVG: 373000 -12.6144 16.8084 -10.3151 16.855 -8.35507 15.8363 -10.2704 16.1047 36.9451 TIMING: 373000 CPU: 975.152, 0.00259376/step Wall: 975.152, 0.00259376/step, 6.93616 hours remaining, 204.750000 MB of memory in use. ENERGY: 373000 683.4970 1866.8012 1833.4171 106.1850 -213177.1872 18157.0474 0.0000 0.0000 34480.7993 -156049.4403 298.5029 -190530.2396 -155950.8965 298.9635 -32.0756 0.6071 561413.6307 5.3528 5.3252 PRESSURE: 374000 -108.703 77.5217 23.897 77.523 24.2706 110.612 23.8961 110.612 -102.264 GPRESSURE: 374000 -80.5371 77.4536 26.5032 137.225 30.5686 105.954 15.8339 97.9196 -34.2625 PRESSAVG: 374000 -4.3832 -7.88868 -3.79147 -7.88864 -12.6877 27.0012 -3.79145 27.0012 29.7356 GPRESSAVG: 374000 -4.79346 -8.36998 -4.17908 -7.63873 -12.6869 26.6664 -3.67949 27.1725 29.9517 TIMING: 374000 CPU: 977.736, 0.00258411/step Wall: 977.736, 0.00258411/step, 6.90963 hours remaining, 204.750000 MB of memory in use. ENERGY: 374000 621.1127 1798.4449 1862.6387 96.4178 -213481.7369 18358.4823 0.0000 0.0000 34633.9111 -156110.7294 299.8284 -190744.6406 -156015.1808 298.0291 -62.2319 -28.0770 560459.7705 4.2216 4.1571 PRESSURE: 375000 73.3996 127.429 -37.9576 127.429 94.0503 38.0735 -37.9569 38.0742 -55.4468 GPRESSURE: 375000 114.418 112.575 -106.912 132.782 104.502 65.1367 -45.7264 62.9846 -11.73 PRESSAVG: 375000 -17.5422 -5.10923 -14.8448 -5.10924 7.22556 -40.4091 -14.8448 -40.4091 4.42706 GPRESSAVG: 375000 -17.4625 -4.65833 -14.3587 -5.50671 7.34975 -40.3292 -15.0473 -40.5341 4.12196 TIMING: 375000 CPU: 980.328, 0.00259203/step Wall: 980.328, 0.00259203/step, 6.93008 hours remaining, 204.750000 MB of memory in use. ENERGY: 375000 667.5447 1868.1595 1834.5383 108.1893 -213416.6041 18341.1853 0.0000 0.0000 34409.9080 -156187.0789 297.8892 -190596.9869 -156089.6507 298.3145 37.3344 69.0631 560796.1020 -1.9632 -1.9969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 375000 WRITING COORDINATES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 376000 14.1116 58.2687 100.45 58.2683 51.4692 47.8004 100.45 47.8003 -66.585 GPRESSURE: 376000 64.0415 23.7757 39.1712 39.6485 27.6482 25.9214 56.6547 -7.07551 6.42226 PRESSAVG: 376000 28.868 16.3129 -24.5748 16.3129 -8.87196 -12.341 -24.5748 -12.341 -15.5341 GPRESSAVG: 376000 28.4016 16.086 -24.3746 16.7062 -8.7141 -12.1063 -24.7122 -12.2533 -15.3325 TIMING: 376000 CPU: 982.983, 0.00265508/step Wall: 982.983, 0.00265508/step, 7.0979 hours remaining, 204.750000 MB of memory in use. ENERGY: 376000 609.5216 1918.8655 1847.8429 119.5975 -212666.4993 18062.8390 0.0000 0.0000 34594.2427 -155513.5901 299.4850 -190107.8328 -155415.9894 299.4875 -0.3347 32.7040 561749.6063 1.4873 1.4517 LDB: ============= START OF LOAD BALANCING ============== 987.019 LDB: ============== END OF LOAD BALANCING =============== 987.019 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 987.021 LDB: ============= START OF LOAD BALANCING ============== 987.283 LDB: Largest compute 5797 load 0.024970 is 20.9% of average load 0.119260 LDB: Average compute 0.001361 is 1.1% of average load 0.119260 LDB: TIME 987.287 LOAD: AVG 0.11926 MAX 0.179782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.492 MB LDB: TIME 987.287 LOAD: AVG 0.11926 MAX 0.179782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: TIME 987.287 LOAD: AVG 0.11926 MAX 0.179782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 987.289 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 987.293 PRESSURE: 377000 -146.787 69.3749 -78.1607 69.3754 -37.0738 180.283 -78.1605 180.283 118.222 GPRESSURE: 377000 -91.9862 85.1993 -31.52 54.3098 -30.9852 120.622 -69.3789 174.478 143.82 PRESSAVG: 377000 -33.5445 21.6649 -12.7545 21.6649 4.51979 10.1253 -12.7545 10.1253 48.8025 GPRESSAVG: 377000 -33.3695 22.1692 -12.8663 21.3384 4.37723 9.72955 -12.7037 10.083 48.8612 TIMING: 377000 CPU: 985.603, 0.00261964/step Wall: 985.603, 0.00261964/step, 7.00245 hours remaining, 204.750000 MB of memory in use. ENERGY: 377000 651.1567 1907.3709 1847.9669 95.1709 -212594.0947 18047.2505 0.0000 0.0000 34668.3715 -155376.8071 300.1268 -190045.1786 -155283.3948 299.3051 -21.8795 6.9495 561403.9803 6.5926 6.6230 PRESSURE: 378000 -280.574 110.517 79.2561 110.517 4.926 121.404 79.2559 121.405 -375.925 GPRESSURE: 378000 -269.727 180.771 57.2805 136.163 31.3682 150.774 155.375 136.209 -325.782 PRESSAVG: 378000 0.17573 -5.42629 6.87388 -5.42626 -7.45004 9.50946 6.87384 9.50945 19.5428 GPRESSAVG: 378000 0.38195 -5.97038 6.84904 -5.65183 -7.59056 9.93951 7.16416 9.37506 19.6041 TIMING: 378000 CPU: 988.207, 0.00260402/step Wall: 988.207, 0.00260402/step, 6.95995 hours remaining, 204.750000 MB of memory in use. ENERGY: 378000 648.0198 1880.9991 1860.6342 105.4433 -212126.8481 17702.0663 0.0000 0.0000 34572.4393 -155357.2461 299.2963 -189929.6854 -155255.2530 300.3154 -217.1912 -188.0471 562576.1205 4.0895 4.1318 PRESSURE: 379000 1.72819 -31.188 181.953 -31.189 -218.21 174.885 181.954 174.886 -170.04 GPRESSURE: 379000 -12.3754 -31.3482 150.608 -111.043 -196.373 162.43 205.525 154.037 -80.7334 PRESSAVG: 379000 -17.8923 -53.6995 19.1017 -53.6994 9.64106 4.82298 19.1017 4.82298 -9.4803 GPRESSAVG: 379000 -17.8252 -53.1367 19.4497 -53.924 9.74 4.52262 18.6935 4.96865 -9.57814 TIMING: 379000 CPU: 990.815, 0.00260787/step Wall: 990.815, 0.00260787/step, 6.96952 hours remaining, 204.750000 MB of memory in use. ENERGY: 379000 648.2676 1936.9051 1846.2756 107.2041 -212495.1030 17892.2478 0.0000 0.0000 34680.0116 -155384.1911 300.2275 -190064.2027 -155290.3466 300.1148 -128.8405 -96.4939 562505.6100 -5.9105 -5.8878 PRESSURE: 380000 -25.4965 175.731 -131.47 175.73 -195.074 101.828 -131.47 101.83 -169.486 GPRESSURE: 380000 28.2749 237.898 -128.323 176.895 -168.256 133.201 -185.449 171.131 -152.455 PRESSAVG: 380000 -28.4067 3.6796 4.04491 3.67958 27.7834 15.229 4.04496 15.229 18.595 GPRESSAVG: 380000 -28.4492 3.23843 3.91482 4.36674 27.8136 14.8329 3.97324 15.3045 18.4015 TIMING: 380000 CPU: 993.413, 0.00259789/step Wall: 993.413, 0.00259789/step, 6.94214 hours remaining, 204.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380000 657.8154 1915.9423 1839.3050 107.9278 -212874.9836 17984.3711 0.0000 0.0000 34715.6263 -155653.9958 300.5358 -190369.6221 -155558.6783 299.6710 -130.0188 -97.4788 561764.7871 5.9905 5.9220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 997.463 LDB: ============== END OF LOAD BALANCING =============== 997.463 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 997.465 LDB: ============= START OF LOAD BALANCING ============== 997.725 LDB: Largest compute 5797 load 0.025019 is 21.0% of average load 0.119279 LDB: Average compute 0.001360 is 1.1% of average load 0.119279 LDB: TIME 997.729 LOAD: AVG 0.119279 MAX 0.179222 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.777 MB LDB: TIME 997.729 LOAD: AVG 0.119279 MAX 0.179222 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.777 MB LDB: TIME 997.729 LOAD: AVG 0.119279 MAX 0.179222 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.777 MB LDB: ============== END OF LOAD BALANCING =============== 997.731 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 997.735 PRESSURE: 381000 -64.6889 75.0262 -85.643 75.0274 -87.3999 -28.7416 -85.642 -28.7428 -19.576 GPRESSURE: 381000 -30.2576 42.7191 -95.0052 105.13 -90.473 23.9133 -66.6104 -6.51423 39.5714 PRESSAVG: 381000 9.88635 -18.4571 20.124 -18.457 0.671693 25.596 20.124 25.596 -12.4539 GPRESSAVG: 381000 10.1518 -18.2607 20.1145 -18.8658 0.535613 26.4028 20.3314 25.2383 -12.439 TIMING: 381000 CPU: 996.052, 0.00263966/step Wall: 996.052, 0.00263966/step, 7.05302 hours remaining, 205.894531 MB of memory in use. ENERGY: 381000 621.3783 1881.1288 1826.6605 102.3548 -212306.6199 18016.0305 0.0000 0.0000 34601.2183 -155257.8485 299.5454 -189859.0668 -155162.4766 299.4760 -57.2216 -27.0531 564742.8087 -0.6320 -0.5839 PRESSURE: 382000 92.9145 -138.204 147.129 -138.204 -90.9747 109.574 147.128 109.576 68.416 GPRESSURE: 382000 115.885 -138.203 98.6857 -113.688 -25.3771 56.6261 158.81 112.621 80.6357 PRESSAVG: 382000 48.3002 26.8189 16.5406 26.8189 -33.6918 -0.15978 16.5405 -0.159735 -16.9997 GPRESSAVG: 382000 48.1065 27.0028 17.0244 26.7508 -33.3359 -0.433275 16.3179 0.332832 -17.0064 TIMING: 382000 CPU: 998.666, 0.00261394/step Wall: 998.666, 0.00261394/step, 6.98359 hours remaining, 206.097656 MB of memory in use. ENERGY: 382000 614.3903 1912.1338 1870.0422 119.9351 -212639.9914 18324.8843 0.0000 0.0000 34357.0694 -155441.5363 297.4318 -189798.6057 -155348.9612 299.8879 23.4519 57.0479 564613.0259 -0.7971 -0.7453 PRESSURE: 383000 130.123 -169.16 5.4833 -169.161 -306.786 24.5835 5.48317 24.5838 -61.6074 GPRESSURE: 383000 149.281 -172.377 59.5271 -168.549 -256.393 -7.89782 -77.3736 46.6335 -34.4379 PRESSAVG: 383000 13.16 -27.0611 11.8024 -27.0611 2.09221 -8.2927 11.8024 -8.29272 -5.55068 GPRESSAVG: 383000 13.0253 -27.1269 11.4856 -27.3327 1.84979 -7.93202 12.0063 -9.09713 -5.60248 TIMING: 383000 CPU: 1001.25, 0.00258829/step Wall: 1001.25, 0.00258829/step, 6.91432 hours remaining, 206.097656 MB of memory in use. ENERGY: 383000 689.8734 1904.1440 1827.9273 107.5333 -212816.8728 18155.2161 0.0000 0.0000 34761.8106 -155370.3681 300.9357 -190132.1787 -155278.7943 300.2993 -79.4236 -47.1835 563063.4959 3.2338 3.0909 PRESSURE: 384000 -36.7056 -144.028 46.004 -144.028 -47.69 158.675 46.0037 158.675 -67.3207 GPRESSURE: 384000 13.3337 -186.168 27.3641 -74.4134 -35.6985 83.7484 69.4326 109.67 -34.1931 PRESSAVG: 384000 25.4193 -23.3055 21.3098 -23.3055 -36.9821 5.37982 21.3098 5.37986 8.70395 GPRESSAVG: 384000 25.4037 -23.444 21.446 -22.9077 -36.74 5.00768 21.1893 5.56731 8.29753 TIMING: 384000 CPU: 1003.85, 0.00259443/step Wall: 1003.85, 0.00259443/step, 6.93001 hours remaining, 206.097656 MB of memory in use. ENERGY: 384000 646.3238 1878.5694 1853.6580 114.2885 -212996.9588 18288.6973 0.0000 0.0000 34541.7530 -155673.6689 299.0306 -190215.4219 -155571.7154 299.3818 -50.5721 -18.8527 562123.7079 -0.9530 -1.0129 LDB: ============= START OF LOAD BALANCING ============== 1007.88 LDB: ============== END OF LOAD BALANCING =============== 1007.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1007.88 LDB: ============= START OF LOAD BALANCING ============== 1008.14 LDB: Largest compute 5797 load 0.025264 is 21.2% of average load 0.119371 LDB: Average compute 0.001361 is 1.1% of average load 0.119371 LDB: TIME 1008.15 LOAD: AVG 0.119371 MAX 0.177685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.613 MB LDB: TIME 1008.15 LOAD: AVG 0.119371 MAX 0.177685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: TIME 1008.15 LOAD: AVG 0.119371 MAX 0.177685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1008.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1008.15 PRESSURE: 385000 92.4026 148.931 -23.6267 148.931 -38.0978 69.0019 -23.6262 69.0011 -4.65959 GPRESSURE: 385000 75.4573 63.2193 -12.9275 134.816 -15.5339 47.6743 -26.41 43.4301 87.1709 PRESSAVG: 385000 23.0244 37.5319 -12.2785 37.532 -15.9746 -46.7799 -12.2786 -46.7799 -24.4351 GPRESSAVG: 385000 23.014 37.6281 -11.8633 37.5775 -16.3797 -46.8937 -12.6272 -46.4058 -24.1111 TIMING: 385000 CPU: 1006.47, 0.0026167/step Wall: 1006.47, 0.0026167/step, 6.98877 hours remaining, 204.953125 MB of memory in use. ENERGY: 385000 618.5775 1860.8899 1824.7874 99.1259 -213375.7813 18447.1716 0.0000 0.0000 34640.7286 -155884.5004 299.8874 -190525.2291 -155787.7732 298.9108 16.5484 49.0314 564486.3898 -5.7951 -5.8256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 386000 -184.073 -33.8267 -49.2881 -33.8259 -90.9009 58.5581 -49.2887 58.5588 -6.41091 GPRESSURE: 386000 -27.4717 -23.0783 -13.988 3.17515 -72.3738 35.6318 -25.024 104.377 -75.5829 PRESSAVG: 386000 -5.62798 23.6589 -0.366012 23.6589 34.9118 -25.8614 -0.366008 -25.8614 -8.25209 GPRESSAVG: 386000 -5.56302 23.5593 -0.598047 23.195 35.2146 -26.0472 -0.203086 -25.68 -8.44269 TIMING: 386000 CPU: 1009.13, 0.00266151/step Wall: 1009.13, 0.00266151/step, 7.10771 hours remaining, 204.953125 MB of memory in use. ENERGY: 386000 653.4388 1874.5344 1821.3645 97.1948 -213255.1141 18418.3802 0.0000 0.0000 34636.7798 -155753.4216 299.8533 -190390.2014 -155657.9551 299.4820 -93.7951 -58.4761 563094.3539 7.0106 7.0696 PRESSURE: 387000 292.666 -137.387 -12.1873 -137.386 74.6153 1.71652 -12.1871 1.71639 160.323 GPRESSURE: 387000 326.143 -150.475 -49.693 -57.887 90.0814 -66.2089 32.7596 -11.8182 209.984 PRESSAVG: 387000 2.27196 -7.89573 15.0012 -7.89572 1.26153 -26.9529 15.0012 -26.9529 6.74878 GPRESSAVG: 387000 2.2084 -7.76346 15.0447 -7.78176 1.13351 -26.8703 14.6844 -27.6268 6.77954 TIMING: 387000 CPU: 1011.72, 0.00258969/step Wall: 1011.72, 0.00258969/step, 6.9152 hours remaining, 204.953125 MB of memory in use. ENERGY: 387000 647.7198 1901.7715 1850.6625 96.7978 -213147.4425 18381.1511 0.0000 0.0000 34461.5737 -155807.7661 298.3365 -190269.3398 -155723.2465 299.0477 175.8681 208.7361 560812.2850 3.4274 3.3738 PRESSURE: 388000 -149.475 -87.0059 -40.7415 -87.0053 46.1545 12.5361 -40.7405 12.5357 -178.192 GPRESSURE: 388000 -81.2991 -127.195 -12.9876 -28.2432 84.4408 -53.0254 -39.8437 44.9027 -183.687 PRESSAVG: 388000 -40.3174 -49.1806 -21.918 -49.1806 35.6399 26.7641 -21.918 26.7642 -3.53881 GPRESSAVG: 388000 -40.0781 -49.1274 -21.7663 -48.9335 35.3005 27.0645 -21.798 26.8155 -3.51902 TIMING: 388000 CPU: 1014.31, 0.00259706/step Wall: 1014.31, 0.00259706/step, 6.93416 hours remaining, 204.953125 MB of memory in use. ENERGY: 388000 648.8329 1844.9125 1824.1188 104.2076 -213327.3426 18244.9870 0.0000 0.0000 34673.6807 -155986.6032 300.1727 -190660.2839 -155894.4246 298.7700 -93.8376 -60.1816 562179.0610 -2.7388 -2.7655 LDB: ============= START OF LOAD BALANCING ============== 1018.35 LDB: ============== END OF LOAD BALANCING =============== 1018.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1018.35 LDB: ============= START OF LOAD BALANCING ============== 1018.61 LDB: Largest compute 5797 load 0.026017 is 21.8% of average load 0.119317 LDB: Average compute 0.001358 is 1.1% of average load 0.119317 LDB: TIME 1018.61 LOAD: AVG 0.119317 MAX 0.178935 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.262 MB LDB: TIME 1018.61 LOAD: AVG 0.119317 MAX 0.178935 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: TIME 1018.61 LOAD: AVG 0.119317 MAX 0.178935 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: ============== END OF LOAD BALANCING =============== 1018.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1018.62 PRESSURE: 389000 63.6247 103.791 16.085 103.792 47.8206 134.166 16.0854 134.168 170.904 GPRESSURE: 389000 137.82 88.5655 -40.8314 50.7687 26.4025 19.9641 53.6771 155.31 214.812 PRESSAVG: 389000 -38.2952 -8.82674 -21.3262 -8.82673 21.4458 -21.4252 -21.3262 -21.4252 23.1684 GPRESSAVG: 389000 -38.2565 -8.51225 -21.3357 -9.12507 21.7511 -21.3922 -20.9804 -21.2483 23.1885 TIMING: 389000 CPU: 1016.93, 0.00261309/step Wall: 1016.93, 0.00261309/step, 6.97624 hours remaining, 205.320312 MB of memory in use. ENERGY: 389000 659.2438 1884.1741 1818.0493 113.3923 -213232.7038 18413.2154 0.0000 0.0000 34407.8403 -155936.7886 297.8713 -190344.6289 -155843.8827 298.2058 94.1165 126.3448 562736.2895 2.1063 2.2277 PRESSURE: 390000 280.679 -33.54 2.89222 -33.5406 -39.0082 22.2972 2.89235 22.2971 23.4771 GPRESSURE: 390000 296.39 -61.7966 -2.69045 -55.7948 30.1578 55.037 -34.5406 6.36892 37.1353 PRESSAVG: 390000 0.317258 21.4492 -30.827 21.4492 -3.74478 -1.61888 -30.827 -1.61885 9.94925 GPRESSAVG: 390000 0.271535 20.9661 -30.506 21.717 -3.67274 -1.33257 -31.5776 -1.61665 10.0129 TIMING: 390000 CPU: 1019.53, 0.0026033/step Wall: 1019.53, 0.0026033/step, 6.94937 hours remaining, 205.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390000 636.7983 1886.9217 1829.9500 111.5316 -213137.8427 18311.2093 0.0000 0.0000 34598.2438 -155763.1879 299.5197 -190361.4318 -155664.5383 298.7375 88.3827 121.2277 561495.2313 2.1739 2.2039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 391000 -107.602 70.1865 -52.7998 70.1869 159.387 53.7768 -52.8001 53.7762 -155.195 GPRESSURE: 391000 -80.3659 16.7228 -21.1085 -10.58 160.406 130.001 -92.6012 55.212 -105.568 PRESSAVG: 391000 11.0462 7.11652 -6.03539 7.11654 43.8453 -42.4036 -6.03538 -42.4036 -35.2561 GPRESSAVG: 391000 10.9872 7.16721 -6.04215 7.39129 43.8504 -42.7658 -5.47277 -42.1472 -35.3222 TIMING: 391000 CPU: 1022.16, 0.00263045/step Wall: 1022.16, 0.00263045/step, 7.02112 hours remaining, 205.519531 MB of memory in use. ENERGY: 391000 609.6637 1965.5313 1825.8851 104.9589 -212146.1831 17778.5524 0.0000 0.0000 34625.1750 -155236.4167 299.7528 -189861.5917 -155153.3396 299.7710 -34.4702 -8.5093 561955.1585 6.5451 6.5051 PRESSURE: 392000 -317.133 116.43 -50.6619 116.431 38.9701 -58.894 -50.6625 -58.8941 -186.264 GPRESSURE: 392000 -251.538 99.9991 41.1396 135.525 46.2947 -68.3882 -57.2901 -44.0297 -156.184 PRESSAVG: 392000 16.0515 -31.9196 -10.0383 -31.9196 10.0472 20.7636 -10.0383 20.7636 -14.0195 GPRESSAVG: 392000 16.3755 -32.0025 -9.90268 -31.6675 9.74861 20.5166 -10.0408 20.4206 -14.0857 TIMING: 392000 CPU: 1024.76, 0.00260015/step Wall: 1024.76, 0.00260015/step, 6.93952 hours remaining, 205.519531 MB of memory in use. ENERGY: 392000 667.8560 1853.2837 1842.6957 110.7116 -212488.0743 17995.0381 0.0000 0.0000 34352.2680 -155666.2213 297.3902 -190018.4893 -155575.8270 299.9834 -154.8089 -120.4759 562386.6830 4.0264 4.0128 LDB: ============= START OF LOAD BALANCING ============== 1028.79 LDB: ============== END OF LOAD BALANCING =============== 1028.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1028.8 LDB: ============= START OF LOAD BALANCING ============== 1029.06 LDB: Largest compute 5797 load 0.027206 is 22.8% of average load 0.119349 LDB: Average compute 0.001366 is 1.1% of average load 0.119349 LDB: TIME 1029.06 LOAD: AVG 0.119349 MAX 0.181548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.836 MB LDB: TIME 1029.07 LOAD: AVG 0.119349 MAX 0.181548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.836 MB LDB: TIME 1029.07 LOAD: AVG 0.119349 MAX 0.181548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1029.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1029.07 PRESSURE: 393000 32.9999 -70.0226 13.1944 -70.0218 180.258 -119.195 13.1946 -119.195 167.423 GPRESSURE: 393000 70.2703 -9.30549 -84.0065 -70.7588 183.046 -115.596 24.9115 -89.2536 221.18 PRESSAVG: 393000 -14.8354 27.7961 -34.3039 27.7961 -8.39011 7.19933 -34.3039 7.19933 5.96584 GPRESSAVG: 393000 -14.7972 28.2898 -34.1847 27.0812 -8.25748 7.37256 -34.4323 6.9828 5.95863 TIMING: 393000 CPU: 1027.38, 0.00262269/step Wall: 1027.38, 0.00262269/step, 6.99894 hours remaining, 204.093750 MB of memory in use. ENERGY: 393000 635.2367 1854.2261 1859.1954 104.0685 -213022.8454 18356.5738 0.0000 0.0000 34641.0126 -155572.5325 299.8899 -190213.5450 -155474.7634 299.0102 126.8934 158.1655 562481.7846 -5.7532 -5.6987 PRESSURE: 394000 -376.54 -14.404 95.2807 -14.4031 -235.172 -41.9686 95.2813 -41.9692 -223.694 GPRESSURE: 394000 -351.826 -79.0896 75.431 0.177852 -200.134 -22.8993 113.64 -39.9535 -180.354 PRESSAVG: 394000 32.8698 -36.9487 1.75325 -36.9487 -2.8629 24.0476 1.75327 24.0476 -22.827 GPRESSAVG: 394000 32.7911 -36.9797 1.54415 -37.1782 -2.61442 24.3916 1.8043 24.1887 -22.7579 TIMING: 394000 CPU: 1029.98, 0.00260047/step Wall: 1029.98, 0.00260047/step, 6.93892 hours remaining, 204.164062 MB of memory in use. ENERGY: 394000 651.4431 1838.2431 1840.5128 103.7977 -212513.6518 17793.6681 0.0000 0.0000 34861.0719 -155424.9152 301.7950 -190285.9871 -155338.3484 299.9428 -278.4686 -244.1044 564200.5829 2.3933 2.4729 PRESSURE: 395000 107.657 -92.4557 197.259 -92.4549 -199.43 68.689 197.26 68.6888 -222.629 GPRESSURE: 395000 87.0396 -206.208 184.356 -70.131 -140.122 70.6927 167.25 95.0953 -151.76 PRESSAVG: 395000 5.18731 15.1887 -23.8795 15.1887 -3.78258 20.1167 -23.8795 20.1167 -14.0882 GPRESSAVG: 395000 5.33905 14.7799 -23.7978 15.2387 -3.81993 19.8798 -23.9433 19.8824 -14.07 TIMING: 395000 CPU: 1032.59, 0.00260395/step Wall: 1032.59, 0.00260395/step, 6.94748 hours remaining, 204.164062 MB of memory in use. ENERGY: 395000 635.9956 1830.4048 1851.4605 110.8182 -212504.3735 17999.0834 0.0000 0.0000 34823.8933 -155252.7178 301.4731 -190076.6111 -155158.2489 300.0187 -104.8004 -68.2810 562690.8869 -4.2278 -4.1836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 396000 -274.674 -75.9422 -138.106 -75.9422 -196.735 8.89818 -138.105 8.89856 -115.693 GPRESSURE: 396000 -263.397 -41.9228 -124.159 -50.4722 -110.317 42.061 -92.5249 24.521 -117.37 PRESSAVG: 396000 -21.841 -21.5688 11.4864 -21.5688 17.1233 14.7671 11.4865 14.767 9.75092 GPRESSAVG: 396000 -22.2302 -21.0041 11.6401 -21.8292 17.3415 14.545 11.4882 15.1799 9.92825 TIMING: 396000 CPU: 1035.21, 0.00262068/step Wall: 1035.21, 0.00262068/step, 6.99139 hours remaining, 204.164062 MB of memory in use. ENERGY: 396000 630.0550 1832.1726 1830.2301 109.4801 -212534.3471 17855.2296 0.0000 0.0000 34725.1221 -155552.0576 300.6181 -190277.1798 -155459.9575 300.1977 -195.7006 -163.6946 563433.7923 1.6777 1.6799 LDB: ============= START OF LOAD BALANCING ============== 1039.24 LDB: ============== END OF LOAD BALANCING =============== 1039.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1039.24 LDB: ============= START OF LOAD BALANCING ============== 1039.5 LDB: Largest compute 5797 load 0.025831 is 21.6% of average load 0.119365 LDB: Average compute 0.001356 is 1.1% of average load 0.119365 LDB: TIME 1039.5 LOAD: AVG 0.119365 MAX 0.179583 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.895 MB LDB: TIME 1039.5 LOAD: AVG 0.119365 MAX 0.179583 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.895 MB LDB: TIME 1039.5 LOAD: AVG 0.119365 MAX 0.179583 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1039.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1039.51 PRESSURE: 397000 166.653 -56.7442 11.3311 -56.7435 355.901 82.718 11.3293 82.7165 144.46 GPRESSURE: 397000 216.498 -45.0584 22.7308 55.7637 402.41 62.9693 -25.2713 112.408 150.663 PRESSAVG: 397000 4.77678 -10.7465 -11.2112 -10.7465 -3.93348 13.7134 -11.2112 13.7134 3.92065 GPRESSAVG: 397000 5.08476 -10.7883 -11.4211 -10.6768 -4.06713 14.501 -10.8366 13.3303 3.60431 TIMING: 397000 CPU: 1037.81, 0.00260227/step Wall: 1037.81, 0.00260227/step, 6.94155 hours remaining, 203.980469 MB of memory in use. ENERGY: 397000 607.4866 1903.5871 1857.0496 108.3252 -213183.5805 18499.7874 0.0000 0.0000 34388.3680 -155818.9766 297.7027 -190207.3446 -155725.3386 298.9736 222.3382 256.5239 561788.1670 1.5880 1.5406 PRESSURE: 398000 167.066 53.798 18.1863 53.7992 -48.1271 -26.4062 18.1867 -26.4056 2.48387 GPRESSURE: 398000 210.697 93.8037 42.0121 -18.9194 -53.6181 -3.34475 27.9113 -43.9402 52.4877 PRESSAVG: 398000 32.3477 -5.94923 -1.9525 -5.94916 2.18246 -12.5248 -1.95252 -12.5248 -34.157 GPRESSAVG: 398000 32.2548 -5.9013 -1.48224 -6.27018 2.1195 -12.8548 -2.50293 -12.0813 -34.0291 TIMING: 398000 CPU: 1040.4, 0.00259146/step Wall: 1040.4, 0.00259146/step, 6.91199 hours remaining, 203.980469 MB of memory in use. ENERGY: 398000 620.5830 1859.9838 1845.3488 107.6205 -213137.3995 18196.7613 0.0000 0.0000 34647.5503 -155859.5517 299.9465 -190507.1020 -155761.3908 299.3420 40.4744 69.8554 560862.9168 0.1244 0.1151 PRESSURE: 399000 -63.3106 -13.7337 -24.9918 -13.7338 -46.4715 -19.6714 -24.9911 -19.6727 8.81518 GPRESSURE: 399000 -31.9979 8.68093 -5.82258 26.1661 -11.8037 -149.228 -46.8734 39.7577 30.2268 PRESSAVG: 399000 17.6938 -15.4644 19.0713 -15.4644 -41.9684 4.05657 19.0713 4.05661 29.8558 GPRESSAVG: 399000 17.7206 -15.3671 18.4248 -14.9154 -41.9844 4.66438 19.5485 3.82441 29.8306 TIMING: 399000 CPU: 1042.99, 0.00258796/step Wall: 1042.99, 0.00258796/step, 6.90193 hours remaining, 203.980469 MB of memory in use. ENERGY: 399000 663.9647 1893.3393 1816.2806 104.4342 -213360.9935 18346.3997 0.0000 0.0000 34711.9000 -155824.6750 300.5036 -190536.5750 -155727.0016 298.7950 -33.6556 -4.5249 562907.5986 1.8604 1.8556 PRESSURE: 400000 -58.662 -28.4246 -31.8794 -28.424 -114.729 -20.4058 -31.8792 -20.4059 -79.0583 GPRESSURE: 400000 -5.47538 -75.8267 -22.6348 -74.7106 -120.215 -120.745 -27.2023 53.8412 -21.5802 PRESSAVG: 400000 3.19579 -7.48638 17.2483 -7.4864 28.383 -14.9707 17.2483 -14.9707 -41.1131 GPRESSAVG: 400000 2.87272 -8.00544 17.6502 -7.21715 28.6586 -15.2446 16.9533 -15.0227 -41.095 TIMING: 400000 CPU: 1045.6, 0.00261411/step Wall: 1045.6, 0.00261411/step, 6.97096 hours remaining, 203.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400000 637.8113 1860.4266 1853.6288 116.3835 -212914.7015 18205.4888 0.0000 0.0000 34437.2418 -155803.7209 298.1258 -190240.9627 -155708.0116 299.1281 -84.1497 -49.0901 564217.0031 -3.1781 -3.1879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1049.7 LDB: ============== END OF LOAD BALANCING =============== 1049.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1049.7 LDB: ============= START OF LOAD BALANCING ============== 1049.96 LDB: Largest compute 5797 load 0.027136 is 22.7% of average load 0.119392 LDB: Average compute 0.001355 is 1.1% of average load 0.119392 LDB: TIME 1049.97 LOAD: AVG 0.119392 MAX 0.177604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.523 MB LDB: TIME 1049.97 LOAD: AVG 0.119392 MAX 0.177604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.523 MB LDB: TIME 1049.97 LOAD: AVG 0.119392 MAX 0.177604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.523 MB LDB: ============== END OF LOAD BALANCING =============== 1049.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1049.97 PRESSURE: 401000 93.9324 -49.3128 -106.009 -49.3124 67.2858 86.0709 -106.01 86.0712 6.12848 GPRESSURE: 401000 82.2994 -111.417 -133.837 -83.9054 128.282 -8.7476 -123.655 59.1784 53.1877 PRESSAVG: 401000 -27.6462 -15.1292 6.50814 -15.1293 9.60777 -14.4857 6.50808 -14.4857 36.3894 GPRESSAVG: 401000 -27.6827 -14.896 6.22879 -15.3603 9.73649 -14.729 6.88194 -14.556 36.4984 TIMING: 401000 CPU: 1048.28, 0.00267107/step Wall: 1048.28, 0.00267107/step, 7.12212 hours remaining, 203.777344 MB of memory in use. ENERGY: 401000 672.2795 1900.9482 1833.5673 106.8573 -213204.9025 18239.3998 0.0000 0.0000 34913.8502 -155538.0003 302.2519 -190451.8505 -155442.5743 299.7357 55.7822 87.9230 560731.2681 6.1170 6.1841 PRESSURE: 402000 354.681 9.03785 -21.1055 9.03756 80.9541 124.774 -21.1045 124.776 -202.731 GPRESSURE: 402000 320.993 9.76832 28.6002 -22.265 104.82 96.1725 5.6969 169.699 -108.514 PRESSAVG: 402000 16.6209 7.82033 17.0119 7.82036 -10.3761 -3.23683 17.0119 -3.23681 -17.8031 GPRESSAVG: 402000 16.2158 8.04282 16.8204 8.03131 -10.2951 -2.99157 17.1481 -3.29049 -17.6684 TIMING: 402000 CPU: 1050.85, 0.00257521/step Wall: 1050.85, 0.00257521/step, 6.86579 hours remaining, 203.777344 MB of memory in use. ENERGY: 402000 653.4824 1871.9379 1850.9884 100.9972 -213215.3358 18364.6128 0.0000 0.0000 34773.8270 -155599.4900 301.0397 -190373.3170 -155505.9391 299.6838 77.6346 105.7665 561028.1141 -3.8528 -3.9159 PRESSURE: 403000 -147.125 -47.1989 -60.5321 -47.1974 122.208 -59.9756 -60.5323 -59.9773 -313.422 GPRESSURE: 403000 -121.654 -8.55443 14.8057 -50.2523 118.961 -112.035 -118.606 7.81131 -240.311 PRESSAVG: 403000 15.7703 6.25864 18.4965 6.25865 11.8241 6.14145 18.4965 6.14144 -8.49422 GPRESSAVG: 403000 15.9883 6.01079 19.0371 6.25457 11.6975 5.76934 17.7729 6.3804 -8.41988 TIMING: 403000 CPU: 1053.43, 0.00257946/step Wall: 1053.43, 0.00257946/step, 6.87642 hours remaining, 203.777344 MB of memory in use. ENERGY: 403000 653.6168 1898.6255 1858.4059 124.9037 -212694.9048 18056.1765 0.0000 0.0000 34568.6056 -155534.5708 299.2631 -190103.1764 -155438.3465 299.5845 -112.7795 -81.0012 564068.6150 6.3667 6.4220 PRESSURE: 404000 29.1098 63.6156 60.3772 63.6152 -109.172 -134.148 60.3787 -134.147 107.505 GPRESSURE: 404000 17.7908 64.5482 4.85787 29.9654 -63.2776 -175.042 58.5975 -91.3289 187.514 PRESSAVG: 404000 25.5009 -7.67882 7.10282 -7.67885 -28.2957 -17.0772 7.10284 -17.0772 1.02136 GPRESSAVG: 404000 25.9228 -7.37097 7.12338 -8.1071 -28.6029 -16.874 7.35569 -17.3043 0.766424 TIMING: 404000 CPU: 1056.02, 0.00258816/step Wall: 1056.02, 0.00258816/step, 6.89888 hours remaining, 203.777344 MB of memory in use. ENERGY: 404000 649.2563 1933.8069 1861.4147 106.5988 -213297.2539 18226.6899 0.0000 0.0000 34642.5746 -155876.9128 299.9034 -190519.4874 -155779.3311 299.0180 9.1475 47.3423 561166.3161 -0.5912 -0.6379 LDB: ============= START OF LOAD BALANCING ============== 1060.04 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1060.04 LDB: =============== DONE WITH MIGRATION ================ 1060.05 LDB: ============= START OF LOAD BALANCING ============== 1060.3 LDB: Largest compute 5797 load 0.027318 is 22.9% of average load 0.119321 LDB: Average compute 0.001359 is 1.1% of average load 0.119321 LDB: TIME 1060.31 LOAD: AVG 0.119321 MAX 0.176091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.039 MB LDB: TIME 1060.31 LOAD: AVG 0.119321 MAX 0.176091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.242 MB LDB: TIME 1060.31 LOAD: AVG 0.119321 MAX 0.176091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.242 MB LDB: ============== END OF LOAD BALANCING =============== 1060.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1060.31 PRESSURE: 405000 42.8799 -280.932 -137.345 -280.933 -200.61 -88.0078 -137.345 -88.0083 -93.5403 GPRESSURE: 405000 58.4025 -198.739 -155.521 -340.361 -115.441 -69.6266 -146.697 -80.9997 -101.124 PRESSAVG: 405000 33.8318 -2.28742 12.3527 -2.28746 -1.79879 15.5967 12.3528 15.5968 -20.8318 GPRESSAVG: 405000 33.4181 -2.51653 12.0331 -2.12346 -1.19538 15.0053 12.2858 15.6684 -20.9266 TIMING: 405000 CPU: 1058.62, 0.00259969/step Wall: 1058.62, 0.00259969/step, 6.92891 hours remaining, 204.296875 MB of memory in use. ENERGY: 405000 627.9995 1877.6293 1841.9755 105.2878 -212923.1479 18121.6448 0.0000 0.0000 34369.2597 -155979.3514 297.5373 -190348.6111 -155881.1190 298.3476 -83.7568 -52.7209 561527.6451 3.7337 3.7654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 406000 126.15 -197.073 49.0187 -197.074 -96.115 -110.252 49.0195 -110.252 272.789 GPRESSURE: 406000 171.519 -186.362 -25.6287 -201.295 -29.318 -61.9219 54.7151 -121.508 264.24 PRESSAVG: 406000 30.2357 9.85647 2.09843 9.85645 -22.0614 2.99547 2.09844 2.99536 13.0903 GPRESSAVG: 406000 30.2711 9.71717 2.27657 9.78947 -22.1312 3.58457 2.4537 3.01051 12.9039 TIMING: 406000 CPU: 1061.28, 0.00265721/step Wall: 1061.28, 0.00265721/step, 7.08145 hours remaining, 204.367188 MB of memory in use. ENERGY: 406000 595.1148 1852.0411 1844.2121 98.9230 -213761.2034 18495.2683 0.0000 0.0000 34609.5343 -156266.1096 299.6174 -190875.6439 -156171.0747 297.8268 100.9412 135.4801 561583.0048 7.0882 7.0146 PRESSURE: 407000 310.94 -0.377337 -69.5326 -0.377879 0.0544473 -15.5902 -69.5332 -15.5909 -91.5345 GPRESSURE: 407000 309.575 -67.3287 10.7452 69.6962 82.9931 -11.1729 -51.48 -42.4593 -72.9801 PRESSAVG: 407000 39.3583 9.48785 20.5922 9.48784 -20.8574 8.82302 20.5922 8.82303 -12.9876 GPRESSAVG: 407000 39.6665 9.50609 20.4495 9.58189 -21.5081 8.82997 20.3808 8.984 -13.1389 TIMING: 407000 CPU: 1063.87, 0.00259555/step Wall: 1063.87, 0.00259555/step, 6.91643 hours remaining, 204.367188 MB of memory in use. ENERGY: 407000 624.5506 1889.5817 1857.1355 119.6786 -213090.1402 18434.9427 0.0000 0.0000 34469.3590 -155694.8921 298.4039 -190164.2511 -155597.2538 298.3783 73.1532 106.5293 561443.6198 1.8377 1.6732 PRESSURE: 408000 155.478 -162.118 -87.9609 -162.117 -101.8 178.21 -87.96 178.21 -2.60378 GPRESSURE: 408000 163.975 -105.591 -220.829 -120.725 -96.9408 205.126 4.51244 109.247 75.5086 PRESSAVG: 408000 6.14517 3.67466 -1.71178 3.67466 -13.8326 22.637 -1.7118 22.637 21.7189 GPRESSAVG: 408000 5.7295 4.28084 -1.80185 3.461 -13.3592 22.4549 -1.46245 22.5454 21.619 TIMING: 408000 CPU: 1066.46, 0.00259117/step Wall: 1066.46, 0.00259117/step, 6.90402 hours remaining, 204.367188 MB of memory in use. ENERGY: 408000 635.3516 1851.0593 1835.2655 117.6712 -212993.1160 18178.9883 0.0000 0.0000 34668.2266 -155706.5535 300.1255 -190374.7800 -155605.8180 299.4577 17.0246 47.5144 562483.7503 4.6771 4.6631 LDB: ============= START OF LOAD BALANCING ============== 1070.49 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1070.49 LDB: =============== DONE WITH MIGRATION ================ 1070.49 LDB: ============= START OF LOAD BALANCING ============== 1070.75 LDB: Largest compute 5797 load 0.027307 is 22.9% of average load 0.119327 LDB: Average compute 0.001357 is 1.1% of average load 0.119327 LDB: TIME 1070.75 LOAD: AVG 0.119327 MAX 0.179062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.676 MB LDB: TIME 1070.76 LOAD: AVG 0.119327 MAX 0.179062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.879 MB LDB: TIME 1070.76 LOAD: AVG 0.119327 MAX 0.179062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.879 MB LDB: ============== END OF LOAD BALANCING =============== 1070.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1070.76 PRESSURE: 409000 50.1812 -24.7531 208.821 -24.7529 -63.0023 52.3852 208.822 52.385 47.0883 GPRESSURE: 409000 88.2625 -86.6394 163.453 5.93153 -50.7081 131.778 187.934 56.6787 89.1479 PRESSAVG: 409000 -20.2073 10.6322 14.0479 10.6322 0.17105 20.509 14.0479 20.509 28.5259 GPRESSAVG: 409000 -19.7907 9.77222 13.8906 10.7778 -0.218654 20.8051 14.2627 20.1664 28.4487 TIMING: 409000 CPU: 1069.07, 0.00260617/step Wall: 1069.07, 0.00260617/step, 6.94328 hours remaining, 204.039062 MB of memory in use. ENERGY: 409000 640.7506 1912.0260 1832.8392 114.1393 -212651.5480 18198.3447 0.0000 0.0000 34594.0035 -155359.4448 299.4829 -189953.4483 -155268.2308 299.2309 11.4224 42.2341 563985.2124 2.8299 2.8131 PRESSURE: 410000 -136.524 -8.90529 23.627 -8.90553 -82.2839 4.44773 23.6273 4.44639 -266.775 GPRESSURE: 410000 -99.1625 -3.97361 92.1797 -25.7951 -103.037 69.0295 -34.9123 -18.2037 -189.454 PRESSAVG: 410000 36.2458 1.07822 -8.50734 1.07825 -12.7934 -5.68134 -8.50737 -5.68133 -29.9654 GPRESSAVG: 410000 36.0266 1.63053 -8.20816 0.738298 -12.9459 -6.02205 -8.61861 -5.32011 -29.8177 TIMING: 410000 CPU: 1071.67, 0.00259748/step Wall: 1071.67, 0.00259748/step, 6.9194 hours remaining, 204.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410000 701.4107 1952.0537 1842.6920 107.4149 -212429.6861 17852.9397 0.0000 0.0000 34610.5805 -155362.5947 299.6265 -189973.1752 -155266.1443 300.1238 -161.8609 -130.5512 562909.3558 -2.1710 -2.2457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 411000 -62.4552 -99.3378 118.308 -99.3385 44.06 42.4577 118.307 42.4571 -10.2875 GPRESSURE: 411000 -29.0678 -12.9156 52.2396 -101.715 101.322 51.3165 84.6495 28.7487 12.3101 PRESSAVG: 411000 14.2447 -3.6345 -11.2405 -3.63451 0.695149 10.6371 -11.2406 10.637 -30.6374 GPRESSAVG: 411000 14.4619 -3.44952 -11.1292 -3.85025 0.892224 10.9104 -11.5139 9.96475 -30.9979 TIMING: 411000 CPU: 1074.29, 0.00262393/step Wall: 1074.29, 0.00262393/step, 6.98914 hours remaining, 204.238281 MB of memory in use. ENERGY: 411000 631.4476 1932.6670 1806.0604 91.9565 -212818.8390 18112.7349 0.0000 0.0000 34435.4634 -155808.5093 298.1105 -190243.9728 -155708.0211 298.8901 -9.5609 28.1881 563071.9861 -5.2325 -5.2146 PRESSURE: 412000 -192.173 161.993 4.6896 161.992 -72.3242 87.7474 4.68909 87.7474 -236.773 GPRESSURE: 412000 -130.188 113.65 13.7014 195.176 -17.3965 237.735 -100.748 -8.8931 -254.707 PRESSAVG: 412000 13.8199 -14.0052 15.6503 -14.0051 8.59354 -10.1148 15.6503 -10.1148 -10.1034 GPRESSAVG: 412000 13.6599 -14.2142 15.7543 -13.6732 8.97436 -10.2566 15.444 -9.57981 -10.1723 TIMING: 412000 CPU: 1076.91, 0.00262114/step Wall: 1076.91, 0.00262114/step, 6.98098 hours remaining, 204.238281 MB of memory in use. ENERGY: 412000 656.7356 1931.4990 1860.8564 124.5456 -212860.0711 18003.4206 0.0000 0.0000 34663.6978 -155619.3161 300.0863 -190283.0139 -155523.6164 299.0599 -167.0899 -134.0971 562274.2834 4.1033 4.1540 LDB: ============= START OF LOAD BALANCING ============== 1080.95 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1080.95 LDB: =============== DONE WITH MIGRATION ================ 1080.95 LDB: ============= START OF LOAD BALANCING ============== 1081.22 LDB: Largest compute 5797 load 0.027284 is 22.9% of average load 0.119373 LDB: Average compute 0.001360 is 1.1% of average load 0.119373 LDB: TIME 1081.22 LOAD: AVG 0.119373 MAX 0.181679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.863 MB LDB: TIME 1081.22 LOAD: AVG 0.119373 MAX 0.181679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.062 MB LDB: TIME 1081.22 LOAD: AVG 0.119373 MAX 0.181679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1081.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1081.23 PRESSURE: 413000 -0.453436 85.1026 -99.9733 85.1029 24.528 -176.374 -99.9735 -176.375 283.999 GPRESSURE: 413000 64.8072 11.7196 -119.727 119.912 25.4172 -180.659 -174.812 -254.551 316.315 PRESSAVG: 413000 30.7496 -26.438 11.7023 -26.438 2.60528 -12.8503 11.7023 -12.8504 -44.8745 GPRESSAVG: 413000 30.6777 -26.3648 11.9079 -26.6926 2.36685 -12.6324 11.4115 -12.7714 -44.9289 TIMING: 413000 CPU: 1079.54, 0.00263311/step Wall: 1079.54, 0.00263311/step, 7.01211 hours remaining, 206.035156 MB of memory in use. ENERGY: 413000 646.9394 1876.9812 1845.7541 125.7376 -213049.7094 18252.9512 0.0000 0.0000 34651.5526 -155649.7934 299.9812 -190301.3460 -155553.4390 299.0038 102.6912 135.5132 562457.5238 -3.8399 -3.9614 PRESSURE: 414000 -19.3589 23.3436 -131.329 23.3444 17.7551 122.86 -131.329 122.86 -189.035 GPRESSURE: 414000 48.5547 74.2225 -171.552 -19.8146 56.3559 87.2919 -92.2221 126.571 -214.754 PRESSAVG: 414000 1.58885 -7.07883 -22.781 -7.07877 15.6095 -7.87284 -22.781 -7.87281 -3.00036 GPRESSAVG: 414000 1.55571 -6.61019 -23.2717 -6.82215 15.4661 -8.26225 -22.1139 -8.17843 -2.99992 TIMING: 414000 CPU: 1082.14, 0.00260002/step Wall: 1082.14, 0.00260002/step, 6.92328 hours remaining, 206.035156 MB of memory in use. ENERGY: 414000 658.2618 1845.4069 1809.0410 114.2074 -213035.9925 18124.5106 0.0000 0.0000 34559.8984 -155924.6664 299.1877 -190484.5648 -155837.3921 298.8780 -63.5463 -36.6146 561940.2407 4.7327 4.6740 PRESSURE: 415000 -134.39 83.9237 97.5143 83.9237 -90.763 -55.5425 97.5147 -55.5432 -165.847 GPRESSURE: 415000 -104.022 71.8039 21.4626 55.7919 -111.318 -127.199 60.8601 -25.8826 -97.9144 PRESSAVG: 415000 17.4213 23.0032 2.63275 23.0033 -3.80762 31.5977 2.63276 31.5977 -8.42266 GPRESSAVG: 415000 17.3105 22.5348 2.34519 23.0071 -3.8584 31.6173 2.24957 31.9996 -8.37211 TIMING: 415000 CPU: 1084.73, 0.00258593/step Wall: 1084.73, 0.00258593/step, 6.88503 hours remaining, 206.035156 MB of memory in use. ENERGY: 415000 661.4811 1893.7466 1859.5458 99.7010 -213281.0579 18230.9516 0.0000 0.0000 34572.5880 -155963.0437 299.2976 -190535.6317 -155874.3491 298.9956 -130.3335 -104.4181 562324.3573 1.7303 1.6933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416000 -289.185 62.6449 -12.5921 62.6455 -273.089 -66.0432 -12.5911 -66.0421 -166.379 GPRESSURE: 416000 -216.936 1.17873 -97.0578 154.966 -249.074 -87.0961 26.0271 -32.5762 -162.031 PRESSAVG: 416000 16.7279 -2.86595 -11.7911 -2.86596 -23.6536 18.6476 -11.791 18.6476 15.6957 GPRESSAVG: 416000 16.8661 -2.87597 -11.4454 -2.8261 -23.8107 18.3505 -11.5192 18.6707 15.8121 TIMING: 416000 CPU: 1087.52, 0.00279011/step Wall: 1087.52, 0.00279011/step, 7.4279 hours remaining, 206.160156 MB of memory in use. ENERGY: 416000 664.7644 1854.5180 1847.9296 111.8153 -212917.6609 17955.9271 0.0000 0.0000 34374.2564 -156108.4499 297.5806 -190482.7063 -156005.9864 298.7046 -242.8843 -209.3470 562016.7532 2.9233 2.9558 LDB: ============= START OF LOAD BALANCING ============== 1091.55 LDB: ============== END OF LOAD BALANCING =============== 1091.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1091.55 LDB: ============= START OF LOAD BALANCING ============== 1091.81 LDB: Largest compute 5797 load 0.027901 is 23.4% of average load 0.119337 LDB: Average compute 0.001356 is 1.1% of average load 0.119337 LDB: TIME 1091.81 LOAD: AVG 0.119337 MAX 0.178362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.469 MB LDB: TIME 1091.81 LOAD: AVG 0.119337 MAX 0.178362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.469 MB LDB: TIME 1091.81 LOAD: AVG 0.119337 MAX 0.178362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1091.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1091.82 PRESSURE: 417000 0.729397 -97.8062 -178.56 -97.8082 -141.462 -23.812 -178.56 -23.8117 125.67 GPRESSURE: 417000 58.3442 -78.9527 -85.2161 -85.7525 -113.295 48.9291 -213.33 -91.0264 128.69 PRESSAVG: 417000 -0.49933 -17.8722 5.22477 -17.8722 6.2717 -8.36454 5.2247 -8.36458 -3.29215 GPRESSAVG: 417000 -0.8283 -17.7821 5.02656 -17.7727 6.34804 -8.23643 5.1449 -8.43082 -3.40867 TIMING: 417000 CPU: 1090.12, 0.00260355/step Wall: 1090.12, 0.00260355/step, 6.93051 hours remaining, 203.980469 MB of memory in use. ENERGY: 417000 655.5331 1830.9684 1834.4610 96.7076 -213138.1042 18194.6917 0.0000 0.0000 34455.3839 -156070.3586 298.2829 -190525.7425 -155972.2023 298.0256 -5.0211 24.5800 561854.7127 0.8267 0.7037 PRESSURE: 418000 109.766 -163.013 69.3525 -163.013 -290.063 -86.2466 69.3531 -86.2473 -387.089 GPRESSURE: 418000 138.694 -146.179 85.8033 -204.475 -252.037 -31.2224 69.6431 -74.6696 -345.478 PRESSAVG: 418000 -8.67491 -1.55942 -2.13156 -1.55941 2.66561 9.63756 -2.13154 9.63752 -29.6055 GPRESSAVG: 418000 -8.56488 -2.01065 -1.78066 -1.71203 2.48641 9.39259 -2.16807 9.70165 -29.4062 TIMING: 418000 CPU: 1092.73, 0.00260515/step Wall: 1092.73, 0.00260515/step, 6.93405 hours remaining, 203.980469 MB of memory in use. ENERGY: 418000 651.3628 1866.2442 1845.6015 105.6498 -212917.1697 17901.2310 0.0000 0.0000 34806.6479 -155740.4325 301.3238 -190547.0804 -155655.4931 298.6803 -189.1284 -152.9402 562199.4096 -11.8716 -11.8282 PRESSURE: 419000 -168.306 46.1937 -1.24927 46.193 -22.9123 139.016 -1.24868 139.017 -218.74 GPRESSURE: 419000 -52.3498 83.0643 -42.0793 13.9834 -19.4729 62.8994 16.7344 202.296 -225.429 PRESSAVG: 419000 14.6508 -15.7344 17.9437 -15.7344 50.3192 9.92619 17.9436 9.9262 -53.1872 GPRESSAVG: 419000 14.4637 -15.1135 17.8747 -15.22 50.368 9.9209 18.0552 9.83366 -53.0582 TIMING: 419000 CPU: 1095.32, 0.0025898/step Wall: 1095.32, 0.0025898/step, 6.89247 hours remaining, 203.980469 MB of memory in use. ENERGY: 419000 621.5224 1906.0442 1810.0413 118.8430 -213283.3352 18050.0058 0.0000 0.0000 34458.0350 -156318.8437 298.3059 -190776.8786 -156221.3205 298.4231 -136.6529 -99.0840 561305.7197 3.9276 3.9245 PRESSURE: 420000 100.895 -49.216 9.57687 -49.2175 -250.414 23.9817 9.57606 23.9796 -84.9378 GPRESSURE: 420000 108.648 5.20703 91.7844 -47.9379 -194.635 -36.0276 48.5226 30.5893 -25.8702 PRESSAVG: 420000 42.1678 -5.13972 0.945213 -5.13968 -30.0191 -5.80467 0.945222 -5.80467 -4.56352 GPRESSAVG: 420000 42.3068 -5.71487 0.958963 -5.46541 -30.0583 -5.76129 0.845868 -6.03753 -4.88573 TIMING: 420000 CPU: 1097.92, 0.00259646/step Wall: 1097.92, 0.00259646/step, 6.90947 hours remaining, 203.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 644.6810 1924.0982 1838.5568 106.9122 -213417.5993 18222.4181 0.0000 0.0000 34512.0914 -156168.8416 298.7738 -190680.9330 -156080.7483 298.5064 -78.1523 -37.2860 561017.6711 2.5284 2.4543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1101.98 LDB: ============== END OF LOAD BALANCING =============== 1101.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1101.98 LDB: ============= START OF LOAD BALANCING ============== 1102.24 LDB: Largest compute 5797 load 0.027830 is 23.3% of average load 0.119336 LDB: Average compute 0.001357 is 1.1% of average load 0.119336 LDB: TIME 1102.24 LOAD: AVG 0.119336 MAX 0.178709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.5 MB LDB: TIME 1102.24 LOAD: AVG 0.119336 MAX 0.178709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.5 MB LDB: TIME 1102.24 LOAD: AVG 0.119336 MAX 0.178709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1102.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1102.25 PRESSURE: 421000 38.5523 23.84 -71.4675 23.8402 240.926 17.977 -71.4676 17.9771 -120.465 GPRESSURE: 421000 63.0567 -9.67855 -57.4701 77.5847 267.135 1.58041 -107.512 45.5434 -69.8454 PRESSAVG: 421000 43.5969 -4.93303 21.3291 -4.93302 -32.6691 -11.7248 21.3291 -11.7247 7.3381 GPRESSAVG: 421000 43.2769 -5.09419 21.2773 -4.95334 -32.6497 -12.1418 21.3379 -11.1166 7.59002 TIMING: 421000 CPU: 1100.56, 0.00264303/step Wall: 1100.56, 0.00264303/step, 7.03265 hours remaining, 205.011719 MB of memory in use. ENERGY: 421000 637.4607 1912.5296 1827.2315 106.8640 -213357.3712 18365.4516 0.0000 0.0000 34464.1885 -156043.6454 298.3591 -190507.8339 -155946.4100 298.9327 53.0043 86.7820 561477.4555 6.0886 6.0724 PRESSURE: 422000 -149.902 38.8447 24.6794 38.846 153.856 -39.3772 24.6797 -39.3753 -197.866 GPRESSURE: 422000 -133.1 36.9126 35.0318 38.6275 190.199 6.99119 42.4602 43.6061 -148.936 PRESSAVG: 422000 -19.5129 -4.5496 4.80221 -4.5496 19.2047 -16.774 4.80222 -16.7741 1.80589 GPRESSAVG: 422000 -19.5845 -4.18969 5.05582 -4.60537 19.0778 -16.6185 4.95532 -17.3076 1.73102 TIMING: 422000 CPU: 1103.16, 0.00260185/step Wall: 1103.16, 0.00260185/step, 6.92236 hours remaining, 205.011719 MB of memory in use. ENERGY: 422000 637.8229 1880.6128 1841.1793 108.2477 -212601.8131 17975.3680 0.0000 0.0000 34433.6479 -155724.9345 298.0947 -190158.5824 -155635.8719 299.1179 -64.6375 -30.6126 561441.7315 0.4992 0.4081 PRESSURE: 423000 -47.4007 -26.7069 48.2187 -26.706 -46.2757 95.1128 48.2183 95.1115 -423.253 GPRESSURE: 423000 -90.0063 -108.921 142.998 20.204 -22.4031 42.4792 -8.92143 41.4253 -308.478 PRESSAVG: 423000 18.7709 -0.336764 -0.64556 -0.336753 38.0307 -25.1367 -0.64551 -25.1367 -54.7076 GPRESSAVG: 423000 18.7577 -0.143627 -1.386 -0.273041 38.2151 -25.1669 -0.783026 -25.2677 -54.879 TIMING: 423000 CPU: 1105.76, 0.00259608/step Wall: 1105.76, 0.00259608/step, 6.90629 hours remaining, 205.011719 MB of memory in use. ENERGY: 423000 627.6989 1927.5343 1827.9351 112.3562 -212909.4880 18080.7004 0.0000 0.0000 34395.6661 -155937.5971 297.7659 -190333.2632 -155837.5035 298.7379 -172.3098 -140.2958 562644.0438 0.6980 0.6979 PRESSURE: 424000 96.2821 -221.602 138.006 -221.602 -206.063 -8.11927 138.005 -8.11878 231.405 GPRESSURE: 424000 158.661 -205.129 82.5756 -219.972 -164.157 18.5879 191.614 -0.836975 214.98 PRESSAVG: 424000 -20.8707 11.0835 19.6376 11.0835 31.0111 7.09358 19.6376 7.0936 -2.58877 GPRESSAVG: 424000 -20.7643 10.9706 19.5406 10.9937 30.8548 7.01219 19.7898 7.16161 -2.51631 TIMING: 424000 CPU: 1108.33, 0.00257826/step Wall: 1108.33, 0.00257826/step, 6.85817 hours remaining, 205.011719 MB of memory in use. ENERGY: 424000 635.8426 1864.5736 1818.2153 107.3987 -212801.9865 18189.6475 0.0000 0.0000 34450.8642 -155735.4446 298.2438 -190186.3088 -155639.2543 298.6334 40.5413 69.8282 561823.9324 2.5172 2.5247 LDB: ============= START OF LOAD BALANCING ============== 1112.36 LDB: ============== END OF LOAD BALANCING =============== 1112.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1112.37 LDB: ============= START OF LOAD BALANCING ============== 1112.63 LDB: Largest compute 5797 load 0.027292 is 22.9% of average load 0.119399 LDB: Average compute 0.001358 is 1.1% of average load 0.119399 LDB: TIME 1112.63 LOAD: AVG 0.119399 MAX 0.181559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.039 MB LDB: TIME 1112.63 LOAD: AVG 0.119399 MAX 0.181559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.242 MB LDB: TIME 1112.63 LOAD: AVG 0.119399 MAX 0.181559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.242 MB LDB: ============== END OF LOAD BALANCING =============== 1112.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1112.64 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 425000 -211.432 -102.362 32.0986 -102.363 -9.9235 134.178 32.0974 134.178 -73.7671 GPRESSURE: 425000 -228.14 -120.238 101.786 -94.0798 18.0692 109.074 12.788 193.396 4.40143 PRESSAVG: 425000 -8.87725 -20.6733 32.5689 -20.6733 17.4579 1.06889 32.5689 1.06889 21.3641 GPRESSAVG: 425000 -9.01595 -21.0242 33.5614 -20.6301 17.3847 1.43782 32.3071 1.01503 21.3586 TIMING: 425000 CPU: 1110.97, 0.00263174/step Wall: 1110.97, 0.00263174/step, 6.99971 hours remaining, 205.339844 MB of memory in use. ENERGY: 425000 624.9716 1915.7148 1841.7626 99.2566 -212968.1274 18007.7829 0.0000 0.0000 34577.5085 -155901.1304 299.3401 -190478.6388 -155814.6548 298.7134 -98.3742 -68.5566 562832.9253 9.9816 9.9091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 PRESSURE: 426000 134.39 8.45662 -150.94 8.45742 -112.691 -105.864 -150.94 -105.865 114.589 GPRESSURE: 426000 179.654 -36.7307 -222.895 46.6515 -59.7127 -1.30326 -78.0937 -93.7352 105.222 PRESSAVG: 426000 -6.01069 1.53181 -23.9927 1.5318 -14.6203 -33.9442 -23.9927 -33.9442 21.859 GPRESSAVG: 426000 -6.02333 1.95545 -24.6882 1.13217 -14.6195 -33.5855 -23.5861 -34.227 21.7049 TIMING: 426000 CPU: 1113.56, 0.00259278/step Wall: 1113.56, 0.00259278/step, 6.89535 hours remaining, 205.339844 MB of memory in use. ENERGY: 426000 634.4646 1910.8218 1806.5158 101.6713 -212791.3048 18102.1647 0.0000 0.0000 34570.7372 -155664.9295 299.2815 -190235.6667 -155574.0592 299.1068 45.4291 75.0544 560408.8603 0.4093 0.3540 PRESSURE: 427000 48.853 -158.751 -86.3615 -158.75 -30.4974 204.663 -86.3615 204.662 -45.8022 GPRESSURE: 427000 65.9234 -158.506 45.7319 -116.268 0.724811 200.497 -148.089 252.544 0.698198 PRESSAVG: 427000 28.3447 -19.4256 -8.89067 -19.4256 -16.1323 -22.1728 -8.89064 -22.1728 -29.6317 GPRESSAVG: 427000 28.0955 -19.4346 -8.99687 -19.1144 -15.9408 -22.5982 -9.04007 -22.0145 -29.399 TIMING: 427000 CPU: 1116.15, 0.00259136/step Wall: 1116.15, 0.00259136/step, 6.89086 hours remaining, 205.339844 MB of memory in use. ENERGY: 427000 647.0619 1926.8049 1837.9420 105.2096 -212376.6227 18039.8320 0.0000 0.0000 34329.5562 -155490.2162 297.1936 -189819.7724 -155396.9564 299.2231 -9.1489 22.4488 562770.3645 -5.8064 -5.7481 PRESSURE: 428000 -370.026 44.2391 -69.6113 44.2396 -26.0374 42.2 -69.612 42.2001 -92.6174 GPRESSURE: 428000 -285.533 -9.06034 -62.5546 39.4524 2.23758 71.1599 -51.6773 1.29867 -95.2883 PRESSAVG: 428000 -20.9884 -17.5357 3.94329 -17.5358 14.3421 -21.7215 3.9433 -21.7215 11.9842 GPRESSAVG: 428000 -20.7238 -18.2024 3.87286 -17.2974 14.3919 -22.4104 4.02175 -21.5141 12.0959 TIMING: 428000 CPU: 1118.74, 0.0025853/step Wall: 1118.74, 0.0025853/step, 6.87403 hours remaining, 205.339844 MB of memory in use. ENERGY: 428000 620.6573 1852.9431 1839.8454 102.2527 -212386.0570 17923.7256 0.0000 0.0000 34725.4745 -155321.1583 300.6211 -190046.6327 -155222.3368 300.1887 -162.8937 -126.1947 562098.1426 1.7793 1.9213 LDB: ============= START OF LOAD BALANCING ============== 1122.76 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1122.76 LDB: =============== DONE WITH MIGRATION ================ 1122.76 LDB: ============= START OF LOAD BALANCING ============== 1123.02 LDB: Largest compute 5797 load 0.026685 is 22.4% of average load 0.119340 LDB: Average compute 0.001359 is 1.1% of average load 0.119340 LDB: TIME 1123.03 LOAD: AVG 0.11934 MAX 0.181079 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.695 MB LDB: TIME 1123.03 LOAD: AVG 0.11934 MAX 0.181079 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: TIME 1123.03 LOAD: AVG 0.11934 MAX 0.181079 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1123.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1123.03 PRESSURE: 429000 -66.1516 -97.2858 80.607 -97.2864 -342.199 -69.5271 80.6073 -69.5281 -162.442 GPRESSURE: 429000 -61.5417 -100.97 69.6614 -59.0876 -305.798 -127.53 97.1256 -34.1747 -111.886 PRESSAVG: 429000 -10.5278 20.2703 0.0441144 20.2703 16.3245 -19.548 0.0440762 -19.548 -23.1098 GPRESSAVG: 429000 -10.4955 20.8393 0.220806 19.9961 16.4346 -19.3226 -0.104871 -19.7028 -23.0331 TIMING: 429000 CPU: 1121.34, 0.00260094/step Wall: 1121.34, 0.00260094/step, 6.91489 hours remaining, 204.953125 MB of memory in use. ENERGY: 429000 666.2126 1865.6245 1832.8575 108.0094 -212164.4185 17874.9360 0.0000 0.0000 34817.3487 -154999.4298 301.4165 -189816.7785 -154909.1954 301.2919 -190.2641 -159.7422 565704.0917 -5.7711 -5.6980 PRESSURE: 430000 -68.4203 61.5442 148.465 61.5439 -3.86336 4.90908 148.465 4.9089 50.5141 GPRESSURE: 430000 18.0318 25.6519 193.613 12.4566 -52.5055 46.1621 63.4301 -23.9109 109.828 PRESSAVG: 430000 -28.14 -20.8434 7.98745 -20.8434 6.34964 -15.2406 7.98745 -15.2407 25.6683 GPRESSAVG: 430000 -27.7434 -21.0051 8.30056 -20.5769 6.18162 -14.9893 8.00994 -15.2676 25.2748 TIMING: 430000 CPU: 1123.92, 0.00258625/step Wall: 1123.92, 0.00258625/step, 6.87512 hours remaining, 204.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430000 631.5192 1892.3978 1876.3467 102.8166 -212802.0899 18173.3577 0.0000 0.0000 34746.3373 -155379.3146 300.8017 -190125.6519 -155281.4948 301.0126 -7.2565 25.1180 562929.2910 1.2926 1.2377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 431000 -373.471 -139.137 -100.08 -139.137 -30.1735 10.8567 -100.08 10.8565 -13.2458 GPRESSURE: 431000 -297.549 -119.748 -88.3547 -159.751 -9.96359 -56.3711 -115.977 -27.6249 -13.596 PRESSAVG: 431000 3.94252 -17.6803 -1.57002 -17.6803 23.6231 26.124 -1.57003 26.124 -27.0492 GPRESSAVG: 431000 3.80379 -17.1932 -1.63492 -18.1962 23.8688 25.909 -1.33411 26.3498 -27.0085 TIMING: 431000 CPU: 1126.59, 0.00266281/step Wall: 1126.59, 0.00266281/step, 7.07789 hours remaining, 204.953125 MB of memory in use. ENERGY: 431000 677.7844 1869.7676 1835.7830 108.7604 -212807.7678 18140.9014 0.0000 0.0000 34704.5539 -155470.2172 300.4400 -190174.7711 -155369.7144 300.0235 -138.9635 -107.0361 562885.2265 0.1721 0.2214 PRESSURE: 432000 -40.0065 118.641 -108.153 118.641 -25.209 -74.243 -108.152 -74.2435 -183.855 GPRESSURE: 432000 -21.537 92.4907 -102.165 97.918 27.5538 -110.505 -89.561 -52.6084 -164.301 PRESSAVG: 432000 6.06682 0.574884 11.1382 0.5749 -31.495 13.3513 11.1382 13.3513 24.3841 GPRESSAVG: 432000 6.05033 0.48329 10.8927 1.17798 -31.6204 13.184 10.679 13.2729 24.6568 TIMING: 432000 CPU: 1129.18, 0.00259097/step Wall: 1129.18, 0.00259097/step, 6.88623 hours remaining, 204.953125 MB of memory in use. ENERGY: 432000 654.3857 1916.5000 1829.4665 102.5567 -212332.2602 17824.9541 0.0000 0.0000 34579.9925 -155424.4048 299.3617 -190004.3973 -155328.6496 300.0267 -83.0235 -52.7613 561707.6045 -0.3480 -0.3044 LDB: ============= START OF LOAD BALANCING ============== 1133.21 LDB: ============== END OF LOAD BALANCING =============== 1133.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1133.21 LDB: ============= START OF LOAD BALANCING ============== 1133.47 LDB: Largest compute 5797 load 0.026025 is 21.8% of average load 0.119356 LDB: Average compute 0.001358 is 1.1% of average load 0.119356 LDB: TIME 1133.48 LOAD: AVG 0.119356 MAX 0.183135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.523 MB LDB: TIME 1133.48 LOAD: AVG 0.119356 MAX 0.183135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.594 MB LDB: TIME 1133.48 LOAD: AVG 0.119356 MAX 0.183135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1133.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1133.48 PRESSURE: 433000 -281.513 49.288 -13.9435 49.2856 -43.376 125.446 -13.943 125.446 -261.323 GPRESSURE: 433000 -242.535 72.6785 -100.644 23.6292 3.26594 62.8004 -66.6714 67.1628 -240.719 PRESSAVG: 433000 -36.81 -30.0704 33.9049 -30.0704 -0.895354 11.2879 33.9049 11.2879 51.4971 GPRESSAVG: 433000 -36.7356 -29.8385 34.517 -30.5505 -0.759119 11.6002 33.6687 11.1802 51.3831 TIMING: 433000 CPU: 1131.8, 0.0026198/step Wall: 1131.8, 0.0026198/step, 6.96211 hours remaining, 205.207031 MB of memory in use. ENERGY: 433000 699.0903 1880.4327 1848.2858 105.1103 -212772.9567 17952.2685 0.0000 0.0000 34668.1265 -155619.6426 300.1246 -190287.7691 -155520.7704 299.8863 -195.4038 -159.9959 562384.6185 4.5973 4.6294 PRESSURE: 434000 -61.7026 99.0099 -3.37878 99.0106 -112.198 127.713 -3.37953 127.712 -21.0585 GPRESSURE: 434000 -42.0767 120.217 8.46458 106.168 -91.7192 135.238 -36.2124 128.075 49.6549 PRESSAVG: 434000 6.25588 -2.90142 -20.043 -2.90144 -23.971 -15.3916 -20.043 -15.3915 0.917371 GPRESSAVG: 434000 6.17694 -3.33417 -20.6127 -2.53332 -24.2227 -15.9277 -19.1753 -15.5682 1.15958 TIMING: 434000 CPU: 1134.38, 0.00258343/step Wall: 1134.38, 0.00258343/step, 6.86474 hours remaining, 205.410156 MB of memory in use. ENERGY: 434000 628.3689 1865.2710 1848.9413 105.7720 -213227.8219 18268.0333 0.0000 0.0000 34687.7976 -155823.6378 300.2949 -190511.4354 -155730.6700 299.3893 -64.9865 -28.0470 562466.9974 -5.5993 -5.6287 PRESSURE: 435000 88.5536 -43.4537 48.1577 -43.4538 98.7299 -76.0829 48.1571 -76.0827 -293.885 GPRESSURE: 435000 97.8923 -45.6485 -37.2437 -90.1027 157.834 -31.8527 62.9895 -76.6561 -285.036 PRESSAVG: 435000 -28.7023 9.58232 -11.5994 9.5823 15.0636 3.18766 -11.5994 3.18763 11.2186 GPRESSAVG: 435000 -28.5617 9.94159 -11.1278 9.0403 15.2042 3.52564 -12.228 3.16179 10.9732 TIMING: 435000 CPU: 1136.97, 0.00258731/step Wall: 1136.97, 0.00258731/step, 6.87435 hours remaining, 205.410156 MB of memory in use. ENERGY: 435000 663.5720 1892.3442 1852.0280 114.6776 -213270.4559 18337.2930 0.0000 0.0000 34551.4261 -155859.1150 299.1144 -190410.5411 -155763.1370 299.0520 -35.5340 -9.7697 561403.3079 -0.8067 -0.7948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 435000 WRITING COORDINATES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 436000 155.374 168.298 -177.473 168.298 33.8429 4.49191 -177.473 4.49273 -243.391 GPRESSURE: 436000 111.737 197.386 -201.512 184.752 106.338 59.3818 -195.286 -11.913 -172.807 PRESSAVG: 436000 -6.58716 -13.8444 -1.61584 -13.8444 47.391 0.5831 -1.61584 0.583104 -32.012 GPRESSAVG: 436000 -6.5031 -13.8299 -1.77119 -13.6017 47.2353 0.663286 -0.847878 0.655023 -31.9397 TIMING: 436000 CPU: 1139.59, 0.00262655/step Wall: 1139.59, 0.00262655/step, 6.97787 hours remaining, 205.410156 MB of memory in use. ENERGY: 436000 639.2283 1863.4830 1828.5092 101.8275 -212997.9302 18185.0044 0.0000 0.0000 34632.0423 -155747.8355 299.8123 -190379.8779 -155652.7958 298.4238 -18.0581 15.0894 562697.7425 2.9306 2.9308 LDB: ============= START OF LOAD BALANCING ============== 1143.62 LDB: ============== END OF LOAD BALANCING =============== 1143.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1143.62 LDB: ============= START OF LOAD BALANCING ============== 1143.88 LDB: Largest compute 5797 load 0.026831 is 22.5% of average load 0.119323 LDB: Average compute 0.001359 is 1.1% of average load 0.119323 LDB: TIME 1143.89 LOAD: AVG 0.119323 MAX 0.178837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.953 MB LDB: TIME 1143.89 LOAD: AVG 0.119323 MAX 0.178837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.953 MB LDB: TIME 1143.89 LOAD: AVG 0.119323 MAX 0.178837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1143.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1143.89 PRESSURE: 437000 -18.261 40.9796 24.7565 40.9804 223.582 24.9851 24.7578 24.9854 -78.328 GPRESSURE: 437000 -34.0671 42.4235 17.541 -52.7736 237.285 49.7498 67.5427 27.7835 15.3163 PRESSAVG: 437000 -6.58653 6.18805 24.6426 6.18804 19.8431 -30.0256 24.6426 -30.0256 -16.0335 GPRESSAVG: 437000 -6.58146 6.2264 24.4789 6.27566 19.738 -30.3028 24.5617 -29.9278 -16.1425 TIMING: 437000 CPU: 1142.19, 0.00260075/step Wall: 1142.19, 0.00260075/step, 6.90861 hours remaining, 203.980469 MB of memory in use. ENERGY: 437000 633.9481 1843.2216 1842.5402 99.3798 -213040.0238 18292.3726 0.0000 0.0000 34802.8004 -155525.7611 301.2905 -190328.5614 -155436.7586 299.5522 42.3310 72.8448 563363.5789 -0.9256 -0.9953 PRESSURE: 438000 -41.6357 48.8516 47.2875 48.8519 -12.3241 -159.886 47.2883 -159.886 -88.0864 GPRESSURE: 438000 -23.9344 -31.9404 83.9941 72.3602 51.7497 -181.238 34.4054 -169.055 -69.9725 PRESSAVG: 438000 -38.3017 -7.57373 -2.97639 -7.57369 9.1752 7.27106 -2.97633 7.27105 22.6392 GPRESSAVG: 438000 -38.3329 -7.93681 -2.88774 -7.56806 9.37971 7.62757 -3.55915 6.95086 22.7825 TIMING: 438000 CPU: 1144.78, 0.00258124/step Wall: 1144.78, 0.00258124/step, 6.85606 hours remaining, 204.183594 MB of memory in use. ENERGY: 438000 642.2393 1886.5646 1867.4726 109.2229 -213014.0619 18314.6256 0.0000 0.0000 34629.9512 -155563.9857 299.7941 -190193.9369 -155471.7487 299.3321 -47.3487 -14.0524 562208.0351 -2.1624 -2.0569 PRESSURE: 439000 -87.6246 47.1546 201.036 47.1541 -185.521 -28.4111 201.035 -28.4108 -16.0043 GPRESSURE: 439000 -55.1079 -11.2555 163.474 128.126 -148.354 28.3465 200.678 -135.382 11.5416 PRESSAVG: 439000 3.55208 5.88579 -10.2621 5.88581 -7.86468 -8.2535 -10.2621 -8.2535 23.9666 GPRESSAVG: 439000 3.45743 5.84302 -10.0183 6.29056 -7.78336 -8.08363 -10.0496 -8.51147 24.0139 TIMING: 439000 CPU: 1147.37, 0.00259445/step Wall: 1147.37, 0.00259445/step, 6.89044 hours remaining, 204.183594 MB of memory in use. ENERGY: 439000 614.3226 1929.2423 1836.7249 103.9961 -212568.4632 17943.2784 0.0000 0.0000 34413.9307 -155726.9681 297.9240 -190140.8988 -155634.6321 299.5910 -96.3833 -63.9735 562157.5064 6.5513 6.5627 PRESSURE: 440000 -40.2871 -38.9947 0.0100365 -38.996 105.218 -66.9365 0.00934272 -66.9367 -86.0146 GPRESSURE: 440000 -14.5021 49.8484 -17.7054 -51.2275 157.119 -126.726 30.0945 -33.1794 -59.5387 PRESSAVG: 440000 -62.1491 -20.7625 -21.7045 -20.7624 39.92 -14.2197 -21.7046 -14.2197 31.9013 GPRESSAVG: 440000 -62.3675 -20.6151 -22.1336 -21.0755 39.8968 -14.3985 -21.5554 -13.9624 32.1153 TIMING: 440000 CPU: 1149.96, 0.00259039/step Wall: 1149.96, 0.00259039/step, 6.87893 hours remaining, 204.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440000 637.7012 1864.4770 1831.4897 111.6063 -213265.7998 18406.5873 0.0000 0.0000 34639.0889 -155774.8494 299.8733 -190413.9383 -155680.1738 299.2069 -7.0279 27.6927 563633.9744 3.2241 3.2149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1154.01 LDB: ============== END OF LOAD BALANCING =============== 1154.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1154.01 LDB: ============= START OF LOAD BALANCING ============== 1154.27 LDB: Largest compute 5797 load 0.026479 is 22.2% of average load 0.119261 LDB: Average compute 0.001368 is 1.1% of average load 0.119261 LDB: TIME 1154.27 LOAD: AVG 0.119261 MAX 0.17753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.75 MB LDB: TIME 1154.27 LOAD: AVG 0.119261 MAX 0.17753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: TIME 1154.27 LOAD: AVG 0.119261 MAX 0.17753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: ============== END OF LOAD BALANCING =============== 1154.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1154.28 PRESSURE: 441000 42.4518 79.3132 -108.236 79.3143 -368.762 13.8318 -108.236 13.832 -180.391 GPRESSURE: 441000 43.9386 114.435 -105.573 58.0312 -337.254 46.26 -33.0568 55.983 -111.481 PRESSAVG: 441000 15.5095 6.03076 -2.76452 6.03081 0.0982913 4.4894 -2.76454 4.4894 -6.70086 GPRESSAVG: 441000 16.0376 6.47517 -2.34714 5.87323 -0.00274237 4.40079 -2.98287 3.95448 -7.18463 TIMING: 441000 CPU: 1152.59, 0.00262654/step Wall: 1152.59, 0.00262654/step, 6.97419 hours remaining, 205.582031 MB of memory in use. ENERGY: 441000 656.8377 1882.9266 1850.1318 108.0814 -212903.0180 18112.1113 0.0000 0.0000 34537.4538 -155755.4754 298.9934 -190292.9292 -155658.9145 298.8457 -168.9002 -134.9322 562900.6561 2.9690 2.9501 PRESSURE: 442000 -79.2631 40.4631 62.805 40.4633 48.1232 40.9045 62.8052 40.9047 -2.75361 GPRESSURE: 442000 -141.966 94.8786 -22.2548 -64.7331 148.072 36.9244 -9.39537 79.2453 45.2219 PRESSAVG: 442000 13.5554 24.4713 -20.961 24.4713 15.5808 25.3516 -20.9609 25.3516 -24.392 GPRESSAVG: 442000 13.4114 23.7378 -20.6602 25.1414 15.7226 25.7641 -21.18 25.7256 -24.3047 TIMING: 442000 CPU: 1155.18, 0.00258974/step Wall: 1155.18, 0.00258974/step, 6.87577 hours remaining, 205.785156 MB of memory in use. ENERGY: 442000 624.8307 1900.8502 1846.4628 108.8795 -212776.7973 18186.2176 0.0000 0.0000 34513.0431 -155596.5134 298.7821 -190109.5565 -155504.0055 298.9922 -11.2978 17.1095 562688.4749 1.5814 1.6098 PRESSURE: 443000 -25.2952 56.4907 -152.78 56.4903 -482.404 -89.1451 -152.779 -89.1445 -35.6358 GPRESSURE: 443000 -8.32666 -2.60429 -108.065 143.027 -426.77 -134.921 -133.09 -54.9347 8.53511 PRESSAVG: 443000 -22.7669 -5.08393 3.16586 -5.08394 44.8038 4.86579 3.16583 4.86575 -13.1535 GPRESSAVG: 443000 -22.9749 -4.51941 3.16685 -5.56256 44.6928 4.73908 3.41024 5.29169 -12.9015 TIMING: 443000 CPU: 1157.76, 0.00258441/step Wall: 1157.76, 0.00258441/step, 6.8609 hours remaining, 205.785156 MB of memory in use. ENERGY: 443000 664.7361 1856.6709 1847.5027 111.0745 -212240.3179 17884.0835 0.0000 0.0000 34453.1475 -155423.1027 298.2635 -189876.2502 -155322.5602 299.6567 -181.1117 -142.1870 562737.7754 2.9611 2.9388 PRESSURE: 444000 65.9797 217.615 -98.9845 217.616 -90.5686 36.4961 -98.9845 36.4962 53.2659 GPRESSURE: 444000 153.025 234.433 -66.1265 191.805 -62.4318 27.5118 -160.818 69.0694 33.9397 PRESSAVG: 444000 5.5613 46.5154 -6.08608 46.5154 -2.86651 -31.1505 -6.08605 -31.1505 -7.11323 GPRESSAVG: 444000 5.69371 46.8864 -6.238 46.555 -3.15893 -31.3283 -6.28729 -31.0573 -7.08788 TIMING: 444000 CPU: 1160.35, 0.00258812/step Wall: 1160.35, 0.00258812/step, 6.87003 hours remaining, 205.785156 MB of memory in use. ENERGY: 444000 657.9558 1892.4054 1851.8859 122.2760 -212970.4546 18235.8007 0.0000 0.0000 34586.2505 -155623.8804 299.4158 -190210.1309 -155531.9886 299.8134 9.5590 41.5109 562992.1073 -1.4728 -1.5177 LDB: ============= START OF LOAD BALANCING ============== 1164.38 LDB: ============== END OF LOAD BALANCING =============== 1164.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1164.38 LDB: ============= START OF LOAD BALANCING ============== 1164.64 LDB: Largest compute 5797 load 0.024885 is 20.9% of average load 0.119297 LDB: Average compute 0.001365 is 1.1% of average load 0.119297 LDB: TIME 1164.64 LOAD: AVG 0.119297 MAX 0.180067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.793 MB LDB: TIME 1164.64 LOAD: AVG 0.119297 MAX 0.180066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.863 MB LDB: TIME 1164.64 LOAD: AVG 0.119297 MAX 0.180066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.863 MB LDB: ============== END OF LOAD BALANCING =============== 1164.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1164.65 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 445000 -320.424 -73.0543 -111.935 -73.0538 17.0991 136.019 -111.936 136.02 13.8724 GPRESSURE: 445000 -277.76 -114.427 -143.71 -54.6959 87.2052 10.7728 -136.91 134.518 -10.2956 PRESSAVG: 445000 -1.50004 -1.15017 0.0194115 -1.15017 -11.735 -47.8199 0.0194234 -47.8199 23.3578 GPRESSAVG: 445000 -1.54381 -1.31393 -0.0621451 -1.47833 -11.6816 -47.5797 0.497012 -47.8457 23.2503 TIMING: 445000 CPU: 1163.02, 0.00266728/step Wall: 1163.02, 0.00266728/step, 7.0794 hours remaining, 203.265625 MB of memory in use. ENERGY: 445000 646.0451 1882.1244 1810.2395 108.6259 -212093.1002 17593.3980 0.0000 0.0000 34559.1107 -155493.5565 299.1809 -190052.6672 -155403.2545 299.3484 -96.4842 -66.9503 560024.9976 3.3742 3.3417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 PRESSURE: 446000 -127.029 205.913 49.2048 205.914 114.025 -37.0071 49.2031 -37.0054 132.122 GPRESSURE: 446000 -134.983 271.219 -10.707 159.024 156.211 -59.637 104.867 -101.109 185.554 PRESSAVG: 446000 2.0278 -3.3692 16.7389 -3.36921 9.85974 -4.2631 16.7389 -4.26304 2.89764 GPRESSAVG: 446000 1.78286 -3.99714 16.8362 -3.08685 9.88702 -3.93568 16.4438 -4.40175 2.97544 TIMING: 446000 CPU: 1165.6, 0.00257943/step Wall: 1165.6, 0.00257943/step, 6.84553 hours remaining, 203.265625 MB of memory in use. ENERGY: 446000 678.7247 1833.0453 1835.8208 113.2752 -212751.8145 18214.9558 0.0000 0.0000 34443.0336 -155632.9592 298.1760 -190075.9928 -155538.3946 299.8780 39.7060 68.9273 561350.8935 4.9284 4.8818 PRESSURE: 447000 -29.4163 -133.372 33.7304 -133.374 102.749 63.4398 33.7313 63.4387 -259.233 GPRESSURE: 447000 17.6779 -88.1767 -33.3184 -132.681 114.187 -48.9184 69.6322 110.774 -210.98 PRESSAVG: 447000 -19.6952 4.10904 16.2725 4.10903 -0.206186 9.18655 16.2725 9.18656 28.5033 GPRESSAVG: 447000 -19.8437 4.43313 16.8848 4.00988 -0.168493 8.5417 16.4793 9.30966 28.3492 TIMING: 447000 CPU: 1168.18, 0.0025861/step Wall: 1168.18, 0.0025861/step, 6.8625 hours remaining, 203.265625 MB of memory in use. ENERGY: 447000 635.0228 1895.1350 1836.4541 98.4780 -212524.3202 17959.0593 0.0000 0.0000 34293.8547 -155806.3164 296.8845 -190100.1711 -155718.1804 299.2281 -61.9666 -26.3718 562487.0145 2.8673 2.7790 PRESSURE: 448000 -180.732 27.2901 5.68077 27.2902 24.9961 0.904699 5.68145 0.904044 191.15 GPRESSURE: 448000 -90.1092 78.0979 34.5362 -41.5891 28.6878 -40.9903 -41.4055 6.7548 207.59 PRESSAVG: 448000 8.4699 -4.49277 -4.01318 -4.4928 -15.244 34.4432 -4.01315 34.4433 7.75997 GPRESSAVG: 448000 8.61477 -4.00929 -4.14946 -4.65981 -15.4407 34.9162 -4.48027 34.1481 7.70221 TIMING: 448000 CPU: 1170.77, 0.00258524/step Wall: 1170.77, 0.00258524/step, 6.85951 hours remaining, 203.265625 MB of memory in use. ENERGY: 448000 659.3333 1852.0473 1852.7205 105.6133 -212700.2745 18182.1602 0.0000 0.0000 34486.3196 -155562.0804 298.5507 -190048.4000 -155467.3071 298.9062 11.8046 48.7229 563679.9029 0.3286 0.2921 LDB: ============= START OF LOAD BALANCING ============== 1174.79 LDB: ============== END OF LOAD BALANCING =============== 1174.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1174.79 LDB: ============= START OF LOAD BALANCING ============== 1175.05 LDB: Largest compute 5797 load 0.024473 is 20.5% of average load 0.119429 LDB: Average compute 0.001369 is 1.1% of average load 0.119429 LDB: TIME 1175.05 LOAD: AVG 0.119429 MAX 0.176376 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.582 MB LDB: TIME 1175.05 LOAD: AVG 0.119429 MAX 0.176376 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: TIME 1175.05 LOAD: AVG 0.119429 MAX 0.176376 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: ============== END OF LOAD BALANCING =============== 1175.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1175.06 PRESSURE: 449000 -37.7684 -45.4095 63.435 -45.4097 -345.308 27.5033 63.4356 27.5046 -60.8435 GPRESSURE: 449000 31.0034 -11.262 63.4551 -67.4005 -325.196 68.0246 76.6184 88.1918 -51.7599 PRESSAVG: 449000 26.5733 -0.0183168 18.8548 -0.0183012 -36.0432 -10.6143 18.8548 -10.6142 9.45682 GPRESSAVG: 449000 26.5654 -0.245598 19.0199 -0.0381606 -35.7395 -10.904 18.9327 -9.8617 9.53347 TIMING: 449000 CPU: 1173.35, 0.00258331/step Wall: 1173.35, 0.00258331/step, 6.85367 hours remaining, 204.808594 MB of memory in use. ENERGY: 449000 653.9826 1919.8418 1848.0977 105.8062 -212669.6230 17963.4172 0.0000 0.0000 34414.3423 -155764.1352 297.9276 -190178.4774 -155664.6009 299.7985 -147.9734 -115.3176 562367.2565 -0.0043 0.1198 PRESSURE: 450000 -362.672 -45.306 -33.1545 -45.3058 -97.1456 45.7075 -33.1541 45.7091 -340.642 GPRESSURE: 450000 -266.013 -31.4399 -30.1336 40.3223 -73.796 60.1337 -19.5465 92.2097 -359.055 PRESSAVG: 450000 -9.68266 -1.14154 -11.5937 -1.14156 -2.38861 16.3568 -11.5937 16.3569 6.84156 GPRESSAVG: 450000 -9.71267 -1.18385 -12.1078 -0.83118 -2.58008 16.7811 -11.2802 15.8183 6.96748 TIMING: 450000 CPU: 1175.92, 0.00257216/step Wall: 1175.92, 0.00257216/step, 6.82338 hours remaining, 204.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450000 634.1435 1841.1359 1862.3531 104.9851 -212278.2021 17632.5365 0.0000 0.0000 34370.5075 -155832.5404 297.5481 -190203.0480 -155735.8886 298.6790 -266.8198 -232.9546 561640.7649 -1.7432 -1.7751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 451000 -180.72 -97.0614 192.307 -97.0626 -68.2546 -77.6153 192.306 -77.6154 -306.089 GPRESSURE: 451000 -178.256 -130.368 261.656 -124.053 -11.7696 -60.5956 100.463 -84.7531 -258.35 PRESSAVG: 451000 -12.695 -2.30022 50.1927 -2.30024 18.8293 -34.1901 50.1927 -34.1901 -6.29159 GPRESSAVG: 451000 -12.6243 -2.49061 50.2407 -1.89333 18.7324 -34.713 50.1042 -33.8091 -6.40414 TIMING: 451000 CPU: 1178.52, 0.00259428/step Wall: 1178.52, 0.00259428/step, 6.88134 hours remaining, 204.808594 MB of memory in use. ENERGY: 451000 662.8310 1899.4142 1838.2295 121.6124 -213065.5439 18057.7043 0.0000 0.0000 34921.1898 -155564.5628 302.3154 -190485.7526 -155479.2089 299.1841 -185.0211 -149.4585 562835.3606 -0.0524 -0.0987 PRESSURE: 452000 -186.806 196.52 -85.3236 196.52 148.113 172.705 -85.3235 172.703 -10.5425 GPRESSURE: 452000 -141.936 170.232 -72.5041 122.478 158.65 186.403 -38.4313 106.239 22.6437 PRESSAVG: 452000 31.6661 -5.40082 -24.9942 -5.4008 -18.6783 -8.09108 -24.9941 -8.09114 -1.31895 GPRESSAVG: 452000 31.8464 -5.30144 -25.3734 -6.18565 -18.7831 -7.93801 -24.7408 -8.09716 -1.29985 TIMING: 452000 CPU: 1181.1, 0.00258284/step Wall: 1181.1, 0.00258284/step, 6.85026 hours remaining, 204.808594 MB of memory in use. ENERGY: 452000 618.0947 1877.9360 1853.5978 100.6155 -212796.8780 18192.9984 0.0000 0.0000 34497.8389 -155655.7967 298.6504 -190153.6355 -155554.6986 298.5953 -16.4120 13.1191 562855.2492 3.8896 3.9212 LDB: ============= START OF LOAD BALANCING ============== 1185.12 LDB: ============== END OF LOAD BALANCING =============== 1185.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1185.12 LDB: ============= START OF LOAD BALANCING ============== 1185.38 LDB: Largest compute 5798 load 0.024874 is 20.8% of average load 0.119351 LDB: Average compute 0.001364 is 1.1% of average load 0.119351 LDB: TIME 1185.38 LOAD: AVG 0.119351 MAX 0.178125 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.809 MB LDB: TIME 1185.38 LOAD: AVG 0.119351 MAX 0.178125 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.012 MB LDB: TIME 1185.38 LOAD: AVG 0.119351 MAX 0.178125 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1185.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1185.39 PRESSURE: 453000 114.942 63.0549 -85.4281 63.0537 -211.293 105.834 -85.4289 105.834 58.9893 GPRESSURE: 453000 135.897 75.3511 -151.87 53.7294 -214.517 130.69 5.32169 66.1597 146.946 PRESSAVG: 453000 -3.49178 -4.24172 -6.30629 -4.24171 -24.2398 -38.6936 -6.30631 -38.6936 22.7194 GPRESSAVG: 453000 -3.6192 -4.40327 -6.42445 -3.97626 -24.243 -38.6215 -6.07633 -38.7116 22.9132 TIMING: 453000 CPU: 1183.68, 0.00258428/step Wall: 1183.68, 0.00258428/step, 6.85336 hours remaining, 205.003906 MB of memory in use. ENERGY: 453000 618.6999 1862.8906 1851.2024 105.4623 -212848.6534 18312.7781 0.0000 0.0000 34333.1416 -155764.4785 297.2246 -190097.6201 -155669.0775 298.9588 -12.4540 22.7753 564066.9305 -1.6707 -1.6497 PRESSURE: 454000 -107.69 87.2856 101.146 87.2866 -259.834 -65.8787 101.147 -65.88 -122.75 GPRESSURE: 454000 -65.4464 92.4084 130.722 144.974 -246.649 -122.556 116.68 -16.6367 -71.4511 PRESSAVG: 454000 31.8557 15.8323 -9.63741 15.8323 15.9546 -26.1603 -9.63741 -26.1603 -40.9802 GPRESSAVG: 454000 31.9926 15.8154 -9.50876 15.8118 15.9269 -26.0739 -9.80532 -26.3829 -41.1111 TIMING: 454000 CPU: 1186.26, 0.00257228/step Wall: 1186.26, 0.00257228/step, 6.82082 hours remaining, 205.207031 MB of memory in use. ENERGY: 454000 637.7538 1852.0112 1849.0809 116.2108 -212794.1891 17996.8683 0.0000 0.0000 34389.6399 -155952.6242 297.7138 -190342.2642 -155867.4480 299.1324 -163.4244 -127.8487 562424.9609 2.2767 2.2695 PRESSURE: 455000 -46.5693 87.506 128.807 87.5056 3.31084 -9.65247 128.807 -9.65434 -38.3561 GPRESSURE: 455000 86.074 207.043 154.632 58.209 3.11701 16.813 75.5824 -103.357 -70.4031 PRESSAVG: 455000 13.2391 -7.3441 16.4245 -7.34413 -12.4967 -5.07113 16.4245 -5.07115 -15.1249 GPRESSAVG: 455000 13.4905 -7.10279 16.851 -7.40542 -12.6151 -5.49892 15.6633 -4.77228 -15.1275 TIMING: 455000 CPU: 1188.83, 0.00257517/step Wall: 1188.83, 0.00257517/step, 6.82777 hours remaining, 205.207031 MB of memory in use. ENERGY: 455000 653.2864 1870.9839 1833.5437 118.7080 -212860.7987 18050.6228 0.0000 0.0000 34671.7722 -155661.8817 300.1562 -190333.6539 -155574.0997 299.0726 -27.2049 6.2627 561681.0560 -4.7942 -4.7507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 455000 WRITING COORDINATES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 456000 -210.737 62.0024 278.315 62.004 -96.2426 108.285 278.315 108.284 2.57897 GPRESSURE: 456000 -208.993 57.7887 280.687 19.2145 -52.0679 73.2447 265.658 117.176 45.9006 PRESSAVG: 456000 -31.9373 -11.1951 6.52564 -11.195 13.6186 4.49291 6.52563 4.49287 28.8743 GPRESSAVG: 456000 -32.1934 -11.3585 6.73094 -11.3917 13.9931 4.88096 7.27664 4.23341 29.0782 TIMING: 456000 CPU: 1191.43, 0.00260075/step Wall: 1191.43, 0.00260075/step, 6.89488 hours remaining, 205.207031 MB of memory in use. ENERGY: 456000 610.6355 1931.0194 1819.0634 110.9651 -212610.7530 17841.4745 0.0000 0.0000 34473.8201 -155823.7751 298.4425 -190297.5952 -155729.2650 299.1340 -101.4670 -71.7202 562051.3986 3.5186 3.6260 LDB: ============= START OF LOAD BALANCING ============== 1195.46 LDB: ============== END OF LOAD BALANCING =============== 1195.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1195.46 LDB: ============= START OF LOAD BALANCING ============== 1195.72 LDB: Largest compute 5797 load 0.024565 is 20.6% of average load 0.119372 LDB: Average compute 0.001362 is 1.1% of average load 0.119372 LDB: TIME 1195.72 LOAD: AVG 0.119372 MAX 0.180051 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.012 MB LDB: TIME 1195.72 LOAD: AVG 0.119372 MAX 0.180051 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.012 MB LDB: TIME 1195.72 LOAD: AVG 0.119372 MAX 0.180051 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.012 MB LDB: ============== END OF LOAD BALANCING =============== 1195.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1195.73 PRESSURE: 457000 -102.435 -80.4997 58.1221 -80.4993 -185.271 70.9605 58.1239 70.9614 -94.8948 GPRESSURE: 457000 2.26454 -105.102 98.6986 -69.7233 -214.139 97.3633 -107.814 52.7038 -68.0851 PRESSAVG: 457000 -20.1302 -3.05376 26.6688 -3.05377 2.78833 -7.86369 26.6688 -7.86367 11.8992 GPRESSAVG: 457000 -20.1232 -2.73463 26.5266 -3.22007 2.7546 -7.9764 26.2854 -7.65811 12.025 TIMING: 457000 CPU: 1194.02, 0.00259222/step Wall: 1194.02, 0.00259222/step, 6.87154 hours remaining, 205.261719 MB of memory in use. ENERGY: 457000 670.7553 1829.3833 1832.8343 114.8261 -212805.7571 17989.8729 0.0000 0.0000 34474.4604 -155893.6247 298.4481 -190368.0851 -155809.8270 299.7506 -127.5337 -93.3200 563557.2876 -1.8142 -1.7812 PRESSURE: 458000 26.531 -9.29258 153.174 -9.29267 197.044 -33.887 153.175 -33.8868 -15.0679 GPRESSURE: 458000 90.3754 36.2319 111.896 0.256893 201.795 12.5201 166.342 -12.1378 14.6636 PRESSAVG: 458000 11.7348 -18.9994 3.68683 -18.9994 1.34125 -18.1867 3.68682 -18.1867 -9.70683 GPRESSAVG: 458000 11.6749 -18.9613 3.32284 -18.7758 1.51822 -18.2018 3.46563 -17.9366 -9.86078 TIMING: 458000 CPU: 1196.6, 0.00257526/step Wall: 1196.6, 0.00257526/step, 6.82587 hours remaining, 205.261719 MB of memory in use. ENERGY: 458000 619.5109 1973.9500 1857.3814 109.5336 -213056.8848 18147.6609 0.0000 0.0000 34554.5213 -155794.3268 299.1411 -190348.8481 -155695.2014 299.0740 69.5022 102.2778 561173.9714 1.1231 1.1108 PRESSURE: 459000 -167.365 -243.887 -77.6414 -243.886 -367.562 -105.984 -77.6415 -105.984 -191.255 GPRESSURE: 459000 -135.119 -200.13 -139.159 -257.234 -382.261 -177.235 -118.23 -109.939 -106.375 PRESSAVG: 459000 -28.1478 -12.204 5.6272 -12.204 12.9948 21.9992 5.6272 21.9992 14.7774 GPRESSAVG: 459000 -28.1519 -12.3355 5.30977 -12.2758 13.0102 21.6915 6.27417 21.8305 14.6786 TIMING: 459000 CPU: 1199.17, 0.00257255/step Wall: 1199.17, 0.00257255/step, 6.81797 hours remaining, 205.261719 MB of memory in use. ENERGY: 459000 651.2890 1881.3790 1828.1604 107.0999 -212260.7501 17696.8382 0.0000 0.0000 34578.7113 -155517.2723 299.3506 -190095.9836 -155411.8435 299.2457 -242.0606 -207.9181 564087.8693 -0.1252 -0.1544 PRESSURE: 460000 48.601 -32.6173 42.1639 -32.6156 -11.0349 144.521 42.164 144.519 -187.636 GPRESSURE: 460000 66.7417 -53.2653 -89.9595 -27.4646 18.517 95.8058 162.817 195.942 -139.927 PRESSAVG: 460000 12.8593 -24.3519 15.5721 -24.3519 -7.09576 4.52686 15.5721 4.52687 -14.8446 GPRESSAVG: 460000 12.9079 -24.8149 16.0938 -24.3128 -6.98276 4.19737 15.4044 4.84085 -15.0389 TIMING: 460000 CPU: 1201.76, 0.0025926/step Wall: 1201.76, 0.0025926/step, 6.8704 hours remaining, 205.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460000 645.9628 1862.7254 1843.8080 97.7759 -212594.6105 17979.6479 0.0000 0.0000 34674.7073 -155489.9832 300.1816 -190164.6905 -155393.6667 299.8483 -50.0231 -18.2227 562386.9243 -3.0270 -3.0379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1205.87 LDB: ============== END OF LOAD BALANCING =============== 1205.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1205.87 LDB: ============= START OF LOAD BALANCING ============== 1206.13 LDB: Largest compute 5798 load 0.025738 is 21.6% of average load 0.119397 LDB: Average compute 0.001369 is 1.1% of average load 0.119397 LDB: TIME 1206.14 LOAD: AVG 0.119397 MAX 0.175638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.039 MB LDB: TIME 1206.14 LOAD: AVG 0.119397 MAX 0.175638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.043 MB LDB: TIME 1206.14 LOAD: AVG 0.119397 MAX 0.175638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.043 MB LDB: ============== END OF LOAD BALANCING =============== 1206.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1206.14 PRESSURE: 461000 -63.1465 -90.154 -13.6498 -90.1535 -89.4521 -206.194 -13.6486 -206.194 -140.589 GPRESSURE: 461000 -72.8591 -126.647 -77.3516 -39.4312 -9.41368 -155.482 -23.1072 -148.664 -92.2998 PRESSAVG: 461000 -35.574 12.7857 7.09759 12.7857 19.6294 -4.62909 7.09762 -4.62914 -0.990793 GPRESSAVG: 461000 -35.4986 13.1853 7.1435 12.6413 19.8634 -4.39279 7.03376 -5.39527 -1.09102 TIMING: 461000 CPU: 1204.44, 0.00267959/step Wall: 1204.44, 0.00267959/step, 7.10017 hours remaining, 206.496094 MB of memory in use. ENERGY: 461000 626.0117 1901.2982 1845.8975 117.7629 -213170.0977 18137.4184 0.0000 0.0000 34344.0690 -156197.6400 297.3192 -190541.7090 -156101.1737 298.4133 -97.7293 -58.1908 560591.0613 -5.6451 -5.5754 PRESSURE: 462000 10.8804 79.3338 19.5345 79.3332 -91.3455 -97.4619 19.5341 -97.4606 -162.972 GPRESSURE: 462000 19.9036 50.208 -30.2718 -27.7943 -77.1504 -115.805 58.8394 -144.274 -96.2906 PRESSAVG: 462000 -5.62896 9.53326 8.73942 9.53322 18.1642 -4.61583 8.73936 -4.61587 -10.5808 GPRESSAVG: 462000 -5.84279 9.33072 8.64953 9.21932 18.0039 -4.67086 8.43074 -4.69603 -10.2798 TIMING: 462000 CPU: 1207.03, 0.00258372/step Wall: 1207.03, 0.00258372/step, 6.84543 hours remaining, 206.566406 MB of memory in use. ENERGY: 462000 643.7432 1858.1507 1838.8588 115.6852 -213100.1799 18257.0505 0.0000 0.0000 34491.9711 -155894.7203 298.5996 -190386.6914 -155794.8045 298.7766 -81.1459 -51.1791 562675.1594 0.6515 0.6271 PRESSURE: 463000 -58.6481 -154.917 89.1311 -154.917 -73.0623 -112.056 89.1313 -112.056 226.304 GPRESSURE: 463000 -65.4874 -74.6357 36.0697 -136.208 -37.2692 -124.851 53.5261 -32.4607 282.64 PRESSAVG: 463000 -6.53834 -22.9997 33.1057 -22.9997 43.5768 10.4751 33.1057 10.4752 -24.3886 GPRESSAVG: 463000 -6.31178 -22.5121 33.1414 -22.601 43.3014 10.6013 33.155 10.7977 -24.3727 TIMING: 463000 CPU: 1209.62, 0.00258732/step Wall: 1209.62, 0.00258732/step, 6.85425 hours remaining, 206.566406 MB of memory in use. ENERGY: 463000 621.0616 1858.9040 1856.5275 114.5033 -213109.8849 18309.5997 0.0000 0.0000 34254.5765 -156094.7124 296.5445 -190349.2888 -156003.7203 298.7541 31.5313 59.9610 561639.2214 4.2166 4.2056 PRESSURE: 464000 -205.112 -66.6856 -65.8027 -66.6861 -42.0787 206.046 -65.8045 206.047 -228.319 GPRESSURE: 464000 -160.588 -18.6936 38.4654 -134.435 -25.2923 181.901 -74.7506 241.046 -181.595 PRESSAVG: 464000 -11.6008 2.03115 9.04427 2.03115 2.5128 21.1621 9.04425 21.1622 2.15037 GPRESSAVG: 464000 -11.485 1.49146 8.73704 1.9742 2.65749 21.1755 9.25756 21.3196 1.96785 TIMING: 464000 CPU: 1212.21, 0.00259068/step Wall: 1212.21, 0.00259068/step, 6.86243 hours remaining, 206.566406 MB of memory in use. ENERGY: 464000 617.9000 1907.2595 1821.2348 113.9211 -212907.4469 18001.8212 0.0000 0.0000 34534.3217 -155910.9886 298.9663 -190445.3103 -155822.2012 298.3052 -158.5032 -122.4917 563913.7335 -2.3125 -2.2865 LDB: ============= START OF LOAD BALANCING ============== 1216.23 LDB: ============== END OF LOAD BALANCING =============== 1216.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1216.23 LDB: ============= START OF LOAD BALANCING ============== 1216.49 LDB: Largest compute 5798 load 0.026585 is 22.3% of average load 0.119414 LDB: Average compute 0.001366 is 1.1% of average load 0.119414 LDB: TIME 1216.5 LOAD: AVG 0.119414 MAX 0.179618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.371 MB LDB: TIME 1216.5 LOAD: AVG 0.119414 MAX 0.179618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.375 MB LDB: TIME 1216.5 LOAD: AVG 0.119414 MAX 0.179618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1216.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 1216.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 465000 -173.499 -101.011 5.70785 -101.012 61.0641 149.561 5.70844 149.561 -8.24032 GPRESSURE: 465000 -171.823 -53.3826 12.931 -136.315 81.2683 196.072 -0.711856 71.4083 63.1748 PRESSAVG: 465000 -0.703641 -41.3376 -30.1314 -41.3376 -10.5004 -21.4484 -30.1314 -21.4484 23.9932 GPRESSAVG: 465000 -0.9011 -41.3416 -29.8971 -41.4162 -10.3962 -21.6799 -29.8326 -21.5616 23.8792 TIMING: 465000 CPU: 1214.81, 0.00260323/step Wall: 1214.81, 0.00260323/step, 6.89495 hours remaining, 203.601562 MB of memory in use. ENERGY: 465000 631.4022 1916.0566 1841.7912 109.5195 -212843.2575 18072.5301 0.0000 0.0000 34609.6569 -155662.3010 299.6185 -190271.9579 -155567.3849 299.1399 -40.2249 -9.1266 560367.9605 4.2630 4.1940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 465000 WRITING COORDINATES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 466000 145.48 -86.1439 203.685 -86.1433 118.357 -66.8749 203.685 -66.8759 -3.76818 GPRESSURE: 466000 157.074 -11.1318 230.03 -216.883 128.364 -91.4979 234.34 -85.5563 78.314 PRESSAVG: 466000 -15.3673 -9.3514 5.7291 -9.35135 9.33268 -10.1371 5.72913 -10.1371 0.828222 GPRESSAVG: 466000 -15.0915 -9.08745 5.63208 -9.8111 9.08765 -9.92622 5.54149 -9.9624 0.847224 TIMING: 466000 CPU: 1217.41, 0.00259997/step Wall: 1217.41, 0.00259997/step, 6.88559 hours remaining, 203.601562 MB of memory in use. ENERGY: 466000 654.8713 1921.1357 1847.1223 103.5890 -213111.3640 18263.4719 0.0000 0.0000 34642.9225 -155678.2514 299.9064 -190321.1738 -155586.5737 299.6687 86.6896 121.2507 561577.6462 -1.7355 -1.7189 PRESSURE: 467000 81.2096 8.94798 64.3942 8.94827 216.884 142.458 64.3936 142.458 -103.967 GPRESSURE: 467000 99.5073 -10.5368 113.199 23.9352 225.883 150.084 39.2178 111.943 -37.1005 PRESSAVG: 467000 27.4853 -10.267 31.9828 -10.267 -13.2698 -11.2701 31.9828 -11.2701 -2.84918 GPRESSAVG: 467000 27.3341 -10.5087 31.7612 -9.81388 -12.9297 -10.9648 31.8809 -11.713 -2.93658 TIMING: 467000 CPU: 1220, 0.00258703/step Wall: 1220, 0.00258703/step, 6.8506 hours remaining, 203.601562 MB of memory in use. ENERGY: 467000 636.2129 1913.5932 1854.5527 108.9587 -213076.5983 18262.9188 0.0000 0.0000 34611.0709 -155689.2912 299.6307 -190300.3620 -155594.5172 299.4428 64.7088 96.0966 561527.3844 3.7888 3.8226 PRESSURE: 468000 -291.341 179.647 -24.8965 179.647 -192.498 -14.3449 -24.8968 -14.3435 -13.5793 GPRESSURE: 468000 -299.566 253.84 42.4155 170.087 -162.638 8.92702 43.8466 -16.2541 56.2014 PRESSAVG: 468000 30.4886 25.9056 -1.45662 25.9056 -22.4133 9.75571 -1.4566 9.75568 -5.76971 GPRESSAVG: 468000 30.6021 25.5226 -1.41887 25.9165 -22.3145 9.82837 -0.97946 9.93709 -5.83737 TIMING: 468000 CPU: 1222.59, 0.00259325/step Wall: 1222.59, 0.00259325/step, 6.86636 hours remaining, 203.601562 MB of memory in use. ENERGY: 468000 666.8905 1906.2478 1837.0098 110.0155 -212587.8156 18103.8322 0.0000 0.0000 34318.9922 -155644.8275 297.1022 -189963.8197 -155545.6532 299.4946 -165.8062 -135.3339 564193.1465 0.7685 0.8167 LDB: ============= START OF LOAD BALANCING ============== 1226.62 LDB: ============== END OF LOAD BALANCING =============== 1226.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1226.62 LDB: ============= START OF LOAD BALANCING ============== 1226.88 LDB: Largest compute 5797 load 0.024916 is 20.9% of average load 0.119332 LDB: Average compute 0.001362 is 1.1% of average load 0.119332 LDB: TIME 1226.88 LOAD: AVG 0.119332 MAX 0.178493 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.191 MB LDB: TIME 1226.88 LOAD: AVG 0.119332 MAX 0.178493 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.211 MB LDB: TIME 1226.88 LOAD: AVG 0.119332 MAX 0.178493 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1226.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1226.89 PRESSURE: 469000 -120.528 -81.2369 118.99 -81.2364 -23.6763 -16.6122 118.99 -16.6133 -104.828 GPRESSURE: 469000 -97.6548 -95.7787 117.112 -97.2581 25.3178 19.4893 95.5409 -11.6681 -86.4149 PRESSAVG: 469000 26.5415 -16.8873 -19.2224 -16.8874 -19.2989 -17.5635 -19.2224 -17.5635 -9.16258 GPRESSAVG: 469000 26.4795 -16.5774 -19.3199 -17.3909 -19.5845 -17.9904 -19.6643 -17.1722 -9.04751 TIMING: 469000 CPU: 1225.19, 0.00259766/step Wall: 1225.19, 0.00259766/step, 6.87731 hours remaining, 205.207031 MB of memory in use. ENERGY: 469000 650.2065 1919.8234 1857.6711 104.5308 -213021.2610 17995.3006 0.0000 0.0000 34441.2595 -156052.4691 298.1606 -190493.7286 -155965.3714 298.8304 -83.0110 -52.9173 560818.3734 -0.6400 -0.7175 PRESSURE: 470000 -258.413 84.2261 31.4726 84.2244 -121.172 79.8157 31.4714 79.8165 -103.957 GPRESSURE: 470000 -222.08 95.0093 86.7289 126.943 -68.8891 48.5034 -17.1002 49.1616 -95.8248 PRESSAVG: 470000 3.07416 -1.51228 4.8501 -1.51228 30.4637 3.39341 4.85009 3.39346 -18.9208 GPRESSAVG: 470000 3.14569 -1.77653 4.61882 -1.17692 30.4332 3.61017 5.03544 2.79431 -19.1533 TIMING: 470000 CPU: 1227.77, 0.00258166/step Wall: 1227.77, 0.00258166/step, 6.83424 hours remaining, 205.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470000 657.0607 1916.6910 1856.5605 105.7651 -212763.6313 17993.5948 0.0000 0.0000 34556.7624 -155677.1968 299.1605 -190233.9592 -155584.4704 298.7287 -161.1810 -128.9314 563167.7984 4.8724 4.8085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 470000 WRITING COORDINATES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 471000 43.9945 -21.5988 -32.4085 -21.5991 -212.139 61.2022 -32.4092 61.2015 -153.273 GPRESSURE: 471000 32.5422 61.1198 -94.7436 12.7567 -144.505 86.6485 -16.465 82.1764 -125.642 PRESSAVG: 471000 48.1964 -13.9908 -19.2434 -13.9907 -30.5692 15.4196 -19.2435 15.4195 -9.77577 GPRESSAVG: 471000 48.2509 -14.0545 -18.6974 -13.8838 -30.7439 15.2699 -19.5739 15.5322 -9.64884 TIMING: 471000 CPU: 1230.38, 0.00261129/step Wall: 1230.38, 0.00261129/step, 6.91194 hours remaining, 205.207031 MB of memory in use. ENERGY: 471000 644.5141 1859.9696 1884.3232 103.1294 -212989.1023 18255.1006 0.0000 0.0000 34485.8620 -155756.2035 298.5468 -190242.0654 -155664.0262 299.1050 -107.1390 -79.2016 563787.0182 2.6172 2.6194 PRESSURE: 472000 264.356 138.898 58.8617 138.898 35.7241 0.0782791 58.8617 0.0786366 5.37282 GPRESSURE: 472000 278.508 180.611 41.7058 116.244 107.148 -20.2588 60.0264 1.46442 28.0093 PRESSAVG: 472000 28.7481 0.383542 -15.7842 0.3836 6.29426 12.9087 -15.7841 12.9087 -23.7843 GPRESSAVG: 472000 28.4886 1.29599 -16.0253 0.140519 6.38761 13.1633 -15.8 13.1132 -23.6278 TIMING: 472000 CPU: 1232.98, 0.00259899/step Wall: 1232.98, 0.00259899/step, 6.87865 hours remaining, 205.207031 MB of memory in use. ENERGY: 472000 643.5118 1862.3810 1846.8147 103.2826 -213114.4317 18217.0375 0.0000 0.0000 34601.2900 -155840.1141 299.5460 -190441.4041 -155747.8124 299.7774 101.8176 137.8885 559685.7798 3.7527 3.7495 LDB: ============= START OF LOAD BALANCING ============== 1237.01 LDB: ============== END OF LOAD BALANCING =============== 1237.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1237.01 LDB: ============= START OF LOAD BALANCING ============== 1237.27 LDB: Largest compute 5798 load 0.025244 is 21.1% of average load 0.119410 LDB: Average compute 0.001361 is 1.1% of average load 0.119410 LDB: TIME 1237.27 LOAD: AVG 0.11941 MAX 0.176348 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.977 MB LDB: TIME 1237.27 LOAD: AVG 0.11941 MAX 0.176348 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.043 MB LDB: TIME 1237.27 LOAD: AVG 0.11941 MAX 0.176348 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.043 MB LDB: ============== END OF LOAD BALANCING =============== 1237.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1237.28 PRESSURE: 473000 49.0295 8.25587 -80.4146 8.25604 -408.82 -190.606 -80.4147 -190.605 -359.183 GPRESSURE: 473000 68.4193 21.8164 -97.897 -8.0238 -382.712 -151.896 -130.889 -220.71 -299.696 PRESSAVG: 473000 -0.964172 20.9014 21.3727 20.9014 -16.2101 18.9711 21.3727 18.9712 10.9064 GPRESSAVG: 473000 -0.994634 20.9653 21.2688 20.6239 -16.2485 18.6499 21.5508 18.8103 11.1181 TIMING: 473000 CPU: 1235.59, 0.0026152/step Wall: 1235.59, 0.0026152/step, 6.92084 hours remaining, 203.980469 MB of memory in use. ENERGY: 473000 601.7359 1864.2876 1859.5076 105.5011 -212390.0911 17778.0023 0.0000 0.0000 34428.6075 -155752.4490 298.0511 -190181.0564 -155654.0185 299.1437 -239.6577 -204.6628 563894.7120 -2.0893 -2.0417 PRESSURE: 474000 -4.04155 115.144 54.9594 115.144 -0.723215 24.083 54.9591 24.0831 113.513 GPRESSURE: 474000 19.7565 179.684 54.7549 108.788 68.0062 37.5287 -9.43709 104.24 119.981 PRESSAVG: 474000 -2.19552 -23.2915 23.6125 -23.2915 -8.8595 2.90532 23.6125 2.90533 16.5108 GPRESSAVG: 474000 -2.01717 -24.0669 23.5689 -23.1138 -8.67872 2.98835 23.4838 2.43649 16.3556 TIMING: 474000 CPU: 1238.18, 0.0025863/step Wall: 1238.18, 0.0025863/step, 6.84364 hours remaining, 203.980469 MB of memory in use. ENERGY: 474000 610.7988 1876.7057 1845.6139 108.2197 -212998.1175 18331.0038 0.0000 0.0000 34626.3760 -155599.3996 299.7632 -190225.7757 -155498.0675 298.9956 36.2495 69.2481 561805.6051 1.8186 1.8866 PRESSURE: 475000 -112.935 -54.9447 56.3798 -54.9449 222.094 45.7573 56.3783 45.7556 10.1038 GPRESSURE: 475000 -59.6109 -17.2244 30.4233 -128.63 250.403 40.9601 118.28 -40.1375 26.6098 PRESSAVG: 475000 0.424733 -18.3546 15.0029 -18.3546 -31.3055 -8.74412 15.0028 -8.74415 23.6868 GPRESSAVG: 475000 0.556134 -18.1427 15.0942 -18.4887 -31.5298 -8.80109 15.1645 -8.4727 23.8723 TIMING: 475000 CPU: 1240.77, 0.00258805/step Wall: 1240.77, 0.00258805/step, 6.84756 hours remaining, 203.980469 MB of memory in use. ENERGY: 475000 612.7197 1835.0202 1825.5745 103.5113 -212599.4674 18192.0259 0.0000 0.0000 34622.0119 -155408.6040 299.7254 -190030.6158 -155311.1548 300.2946 39.7545 72.4674 562396.5080 -2.3980 -2.3671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 475000 WRITING COORDINATES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 476000 126.222 -12.5662 -126.737 -12.566 70.67 3.85108 -126.737 3.85024 193.828 GPRESSURE: 476000 143.93 47.3164 -145.141 -49.844 120.826 -54.1494 -119.393 52.9457 218.704 PRESSAVG: 476000 3.88094 -7.0389 -22.2964 -7.03891 -6.3549 7.07912 -22.2964 7.07913 -2.29732 GPRESSAVG: 476000 3.56013 -6.91209 -22.4893 -6.74546 -6.29365 6.94694 -22.2592 7.36604 -2.19297 TIMING: 476000 CPU: 1243.63, 0.00285706/step Wall: 1243.63, 0.00285706/step, 7.55852 hours remaining, 203.980469 MB of memory in use. ENERGY: 476000 618.4935 1843.8717 1843.8011 101.6336 -213254.3009 18535.0964 0.0000 0.0000 34638.4154 -155672.9892 299.8674 -190311.4047 -155574.5080 299.9489 130.2401 161.1534 563600.8461 -1.5904 -1.6422 LDB: ============= START OF LOAD BALANCING ============== 1247.65 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1247.65 LDB: =============== DONE WITH MIGRATION ================ 1247.65 LDB: ============= START OF LOAD BALANCING ============== 1247.91 LDB: Largest compute 5798 load 0.023673 is 19.8% of average load 0.119474 LDB: Average compute 0.001359 is 1.1% of average load 0.119474 LDB: TIME 1247.91 LOAD: AVG 0.119474 MAX 0.180347 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.523 MB LDB: TIME 1247.91 LOAD: AVG 0.119474 MAX 0.180347 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.594 MB LDB: TIME 1247.91 LOAD: AVG 0.119474 MAX 0.180347 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1247.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1247.92 PRESSURE: 477000 58.9987 -21.4329 -108.024 -21.4331 -5.38507 66.9443 -108.025 66.9459 24.7488 GPRESSURE: 477000 83.6988 -29.1688 -114.383 -44.5424 11.9614 203.551 -61.4738 -12.7896 85.7891 PRESSAVG: 477000 6.82652 -9.28187 7.48532 -9.28185 11.956 -4.64476 7.48529 -4.64483 -1.07669 GPRESSAVG: 477000 7.01276 -9.6594 7.66264 -8.89955 12.1088 -4.63137 7.69303 -4.6971 -1.34383 TIMING: 477000 CPU: 1246.22, 0.00259084/step Wall: 1246.22, 0.00259084/step, 6.85349 hours remaining, 204.242188 MB of memory in use. ENERGY: 477000 642.7469 1851.7071 1870.8304 111.5886 -212741.6154 18194.2693 0.0000 0.0000 34527.4264 -155543.0468 298.9066 -190070.4732 -155451.8230 299.6267 26.1208 60.4831 562357.7505 5.9019 5.9259 PRESSURE: 478000 -31.6125 14.1529 -124.379 14.1519 -215.395 -83.1154 -124.38 -83.1142 99.6468 GPRESSURE: 478000 -61.435 -15.9618 -89.3352 52.6553 -142.299 -63.3555 -50.5781 -78.3948 134.639 PRESSAVG: 478000 4.58961 32.8168 9.28331 32.8168 -3.48794 18.2261 9.28332 18.2261 -5.37336 GPRESSAVG: 478000 4.46788 33.0914 9.5011 32.3999 -3.50932 18.6004 9.22969 17.9381 -5.38188 TIMING: 478000 CPU: 1248.8, 0.00258246/step Wall: 1248.8, 0.00258246/step, 6.8306 hours remaining, 204.445312 MB of memory in use. ENERGY: 478000 645.0437 1893.1349 1823.8192 114.2564 -212279.7789 17866.5413 0.0000 0.0000 34636.5089 -155300.4745 299.8509 -189936.9834 -155212.7593 299.8633 -49.1204 -23.0317 561372.9101 -1.4239 -1.4744 PRESSURE: 479000 -41.5167 60.3786 -38.0427 60.3784 -152.108 -30.8875 -38.042 -30.8892 -48.0519 GPRESSURE: 479000 -2.41459 92.7099 -66.9515 52.2811 -137.339 -38.7716 -42.4757 -59.8996 -4.02351 PRESSAVG: 479000 7.71422 37.2457 -30.4946 37.2457 -12.8806 16.4521 -30.4946 16.4521 17.6892 GPRESSAVG: 479000 8.09053 37.6261 -30.8072 37.445 -13.1882 16.168 -30.5654 16.1877 17.8194 TIMING: 479000 CPU: 1251.39, 0.00258612/step Wall: 1251.39, 0.00258612/step, 6.83956 hours remaining, 204.445312 MB of memory in use. ENERGY: 479000 651.8913 1859.0393 1832.5053 102.5988 -212525.8700 18107.6578 0.0000 0.0000 34887.6173 -155084.5602 302.0248 -189972.1775 -154991.4207 300.7341 -80.5590 -47.9256 563417.7743 4.1743 4.2406 PRESSURE: 480000 -104.082 -130.883 -55.3646 -130.885 -247.596 -31.1072 -55.3643 -31.1077 -245.149 GPRESSURE: 480000 -54.9403 -146.925 -42.8227 -42.9303 -238.75 -9.851 -55.6245 -8.26691 -212.033 PRESSAVG: 480000 8.13921 4.54002 -1.5109 4.53999 -27.7335 -0.748726 -1.51092 -0.748697 13.9714 GPRESSAVG: 480000 7.91765 4.19285 -1.26899 4.60352 -27.5279 -0.545693 -1.29611 -0.646879 14.0808 TIMING: 480000 CPU: 1253.96, 0.00257663/step Wall: 1253.96, 0.00257663/step, 6.81375 hours remaining, 204.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480000 644.2655 1921.2448 1859.4480 111.4860 -212097.5262 17696.8429 0.0000 0.0000 34736.3589 -155127.8802 300.7153 -189864.2391 -155024.9713 300.5629 -198.9423 -168.5744 563056.4429 -1.8743 -1.8432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 480000 WRITING COORDINATES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1258 LDB: ============== END OF LOAD BALANCING =============== 1258 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1258.01 LDB: ============= START OF LOAD BALANCING ============== 1258.26 LDB: Largest compute 5797 load 0.023607 is 19.8% of average load 0.119401 LDB: Average compute 0.001354 is 1.1% of average load 0.119401 LDB: TIME 1258.27 LOAD: AVG 0.119401 MAX 0.178204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.207 MB LDB: TIME 1258.27 LOAD: AVG 0.119401 MAX 0.178204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: TIME 1258.27 LOAD: AVG 0.119401 MAX 0.178204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: ============== END OF LOAD BALANCING =============== 1258.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1258.27 PRESSURE: 481000 97.1152 119.895 44.2321 119.894 -79.9455 -103.522 44.2325 -103.521 112.007 GPRESSURE: 481000 137.661 54.8019 93.1613 106.475 -59.3202 -46.1281 -17.6647 -92.1403 144.484 PRESSAVG: 481000 8.2994 11.7555 10.9561 11.7555 -23.9046 24.0381 10.9561 24.0381 21.3958 GPRESSAVG: 481000 7.97936 11.5614 11.0251 11.5471 -23.7986 24.3618 10.8497 24.0385 21.1996 TIMING: 481000 CPU: 1256.57, 0.00260876/step Wall: 1256.57, 0.00260876/step, 6.898 hours remaining, 206.234375 MB of memory in use. ENERGY: 481000 656.4287 1940.5223 1856.8751 118.5406 -212895.2541 18178.1788 0.0000 0.0000 34762.1128 -155382.5958 300.9383 -190144.7086 -155289.9152 300.3076 43.0590 74.2752 562715.8760 1.9302 1.7934 PRESSURE: 482000 94.8874 -14.1175 -33.1943 -14.1161 1.63766 -128.409 -33.1944 -128.408 -68.7668 GPRESSURE: 482000 152.388 -63.9803 9.01411 -110.916 -9.43019 -145.583 -9.70423 -42.4978 -10.3237 PRESSAVG: 482000 -8.16095 4.53498 -0.430297 4.53496 31.0388 27.3176 -0.430288 27.3175 -27.697 GPRESSAVG: 482000 -7.97654 4.80623 -0.500029 4.42273 30.9657 26.7079 -0.572683 27.6089 -27.5475 TIMING: 482000 CPU: 1259.15, 0.00258057/step Wall: 1259.15, 0.00258057/step, 6.82273 hours remaining, 206.437500 MB of memory in use. ENERGY: 482000 613.6596 1883.1245 1847.9409 112.6862 -212676.8627 18130.1707 0.0000 0.0000 34565.2917 -155523.9891 299.2344 -190089.2809 -155437.9852 299.6592 9.2528 44.2113 563284.3092 -1.6064 -1.5195 PRESSURE: 483000 27.4645 66.9167 -42.6395 66.9159 88.6543 -72.5516 -42.64 -72.5512 -153.83 GPRESSURE: 483000 80.2902 165.419 -52.0088 15.1847 102.274 -69.0273 51.2384 -30.9781 -118.169 PRESSAVG: 483000 -9.36786 6.59357 11.8814 6.59358 6.9026 -23.5109 11.8814 -23.5109 3.41505 GPRESSAVG: 483000 -9.60254 6.59673 12.0058 6.43431 6.96207 -23.164 11.8685 -24.0909 3.26889 TIMING: 483000 CPU: 1261.73, 0.00257932/step Wall: 1261.73, 0.00257932/step, 6.81871 hours remaining, 206.437500 MB of memory in use. ENERGY: 483000 602.4853 1870.1414 1808.0604 98.1463 -213056.5413 18289.5278 0.0000 0.0000 34833.3813 -155554.7988 301.5553 -190388.1801 -155455.0289 299.9973 -12.5703 21.4650 562758.5721 0.3166 0.2095 PRESSURE: 484000 -105.734 -180.165 100.775 -180.166 10.5699 -124.76 100.774 -124.759 -75.6162 GPRESSURE: 484000 -63.8982 -200.698 49.0569 -190.733 20.1411 -123.364 105.143 -55.7102 -25.8008 PRESSAVG: 484000 -16.1297 -6.15425 9.15937 -6.15426 15.2686 -13.6987 9.15937 -13.6987 21.0824 GPRESSAVG: 484000 -16.0215 -6.22949 9.33039 -5.97416 15.0887 -14.0005 9.09184 -13.5788 21.2847 TIMING: 484000 CPU: 1264.31, 0.00257779/step Wall: 1264.31, 0.00257779/step, 6.81397 hours remaining, 206.437500 MB of memory in use. ENERGY: 484000 633.9546 1898.1604 1818.4928 115.1734 -213098.6621 18148.1728 0.0000 0.0000 34474.7073 -156010.0008 298.4502 -190484.7081 -155917.1557 298.6396 -56.9267 -23.1860 562190.3815 6.7404 6.7840 LDB: ============= START OF LOAD BALANCING ============== 1268.33 LDB: ============== END OF LOAD BALANCING =============== 1268.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1268.34 LDB: ============= START OF LOAD BALANCING ============== 1268.6 LDB: Largest compute 5797 load 0.025256 is 21.2% of average load 0.119383 LDB: Average compute 0.001358 is 1.1% of average load 0.119383 LDB: TIME 1268.6 LOAD: AVG 0.119383 MAX 0.178186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.492 MB LDB: TIME 1268.6 LOAD: AVG 0.119383 MAX 0.178186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: TIME 1268.6 LOAD: AVG 0.119383 MAX 0.178186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: ============== END OF LOAD BALANCING =============== 1268.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1268.61 PRESSURE: 485000 -10.4677 149.297 -100.829 149.297 -162.554 -74.6423 -100.828 -74.6424 -69.3644 GPRESSURE: 485000 30.807 90.4151 -127.716 181.551 -175.316 -39.7382 -72.5775 -59.4805 4.96217 PRESSAVG: 485000 18.4006 -30.3768 7.50815 -30.3768 -5.5777 -21.5436 7.50816 -21.5436 -29.3613 GPRESSAVG: 485000 18.1879 -30.6932 7.45552 -30.2024 -5.60276 -21.5128 7.7152 -21.4431 -29.2319 TIMING: 485000 CPU: 1266.92, 0.00260975/step Wall: 1266.92, 0.00260975/step, 6.89771 hours remaining, 203.980469 MB of memory in use. ENERGY: 485000 647.0152 1867.0681 1841.3198 109.8250 -212767.5599 18144.9600 0.0000 0.0000 34467.7011 -155689.6707 298.3895 -190157.3718 -155598.5179 298.4521 -80.7953 -46.5157 563887.9904 -5.5128 -5.5489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 485000 WRITING COORDINATES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 486000 -53.018 -160.314 38.568 -160.313 101.527 70.0086 38.5681 70.0073 -125.234 GPRESSURE: 486000 -18.862 -168.464 84.6307 -166.173 112.946 -9.90795 48.668 180.419 -67.9278 PRESSAVG: 486000 11.7609 16.9903 -14.1686 16.9902 -16.4894 23.7755 -14.1686 23.7755 3.42337 GPRESSAVG: 486000 11.8453 16.674 -14.397 16.7995 -16.3459 23.9116 -14.3025 23.9209 3.04597 TIMING: 486000 CPU: 1269.53, 0.00261487/step Wall: 1269.53, 0.00261487/step, 6.91052 hours remaining, 204.183594 MB of memory in use. ENERGY: 486000 615.0033 1868.2590 1815.0298 108.4853 -212973.6393 18124.5748 0.0000 0.0000 34510.9905 -155931.2965 298.7643 -190442.2871 -155833.2634 298.9799 -25.5751 8.7186 561830.4424 -0.4351 -0.4849 PRESSURE: 487000 15.0968 -67.0948 -99.5112 -67.0936 207.67 -3.04087 -99.512 -3.04135 83.2654 GPRESSURE: 487000 71.5447 -90.1837 -85.7328 -64.7513 246.169 -116.019 -158.12 80.9768 100.189 PRESSAVG: 487000 -22.4451 -54.2285 9.26206 -54.2285 8.33037 -12.9306 9.26206 -12.9307 18.9683 GPRESSAVG: 487000 -22.6474 -54.262 9.67189 -54.2683 8.54659 -13.4102 9.26895 -12.7581 18.9498 TIMING: 487000 CPU: 1272.11, 0.00257903/step Wall: 1272.11, 0.00257903/step, 6.81509 hours remaining, 204.183594 MB of memory in use. ENERGY: 487000 636.0496 1893.1557 1860.9865 95.5234 -213226.8891 18426.7263 0.0000 0.0000 34514.8800 -155799.5676 298.7980 -190314.4476 -155706.3830 298.4933 102.0106 139.3011 562790.9718 1.6179 1.6163 PRESSURE: 488000 -17.9594 54.9544 -80.1428 54.9538 -97.8663 53.1071 -80.1435 53.1075 77.2184 GPRESSURE: 488000 26.065 38.2318 -101.554 77.694 -34.7191 64.6142 -59.925 29.5197 67.7884 PRESSAVG: 488000 -1.22328 21.5804 -3.40684 21.5804 5.74286 -10.7837 -3.40682 -10.7837 1.88823 GPRESSAVG: 488000 -1.1251 22.1429 -3.48189 21.2355 5.66713 -10.2326 -3.12136 -10.9915 1.88701 TIMING: 488000 CPU: 1274.7, 0.00258542/step Wall: 1274.7, 0.00258542/step, 6.83124 hours remaining, 204.183594 MB of memory in use. ENERGY: 488000 624.4658 1869.3245 1832.6721 94.6227 -212894.6612 18160.8423 0.0000 0.0000 34760.8842 -155551.8496 300.9276 -190312.7338 -155458.9798 299.6188 -12.8691 19.7115 563033.7160 2.1359 2.1430 LDB: ============= START OF LOAD BALANCING ============== 1278.72 LDB: ============== END OF LOAD BALANCING =============== 1278.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1278.72 LDB: ============= START OF LOAD BALANCING ============== 1278.98 LDB: Largest compute 5797 load 0.024486 is 20.5% of average load 0.119361 LDB: Average compute 0.001354 is 1.1% of average load 0.119361 LDB: TIME 1278.98 LOAD: AVG 0.119361 MAX 0.176487 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.75 MB LDB: TIME 1278.98 LOAD: AVG 0.119361 MAX 0.176487 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: TIME 1278.98 LOAD: AVG 0.119361 MAX 0.176487 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: ============== END OF LOAD BALANCING =============== 1278.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1278.99 PRESSURE: 489000 -5.35625 103.409 217.404 103.409 -324.338 -76.4939 217.404 -76.4948 -279.913 GPRESSURE: 489000 72.147 83.1649 201.44 137.967 -333.985 -23.5566 222.754 -19.826 -252.884 PRESSAVG: 489000 5.08746 -8.03557 -25.3553 -8.03554 -3.64331 -11.5941 -25.3554 -11.5941 -4.12916 GPRESSAVG: 489000 5.22312 -8.12615 -25.3467 -7.80366 -3.83064 -11.8495 -25.8486 -11.7411 -4.06733 TIMING: 489000 CPU: 1277.29, 0.00258981/step Wall: 1277.29, 0.00258981/step, 6.84214 hours remaining, 206.093750 MB of memory in use. ENERGY: 489000 636.9498 1846.8344 1846.8559 109.0054 -212033.4859 17798.0122 0.0000 0.0000 34532.4645 -155263.3637 298.9502 -189795.8282 -155171.3601 299.7707 -203.2025 -171.5738 563504.6110 -0.8950 -0.8916 PRESSURE: 490000 146.544 204.977 -33.0297 204.978 -315.41 -42.9742 -33.0295 -42.9735 125.74 GPRESSURE: 490000 169.822 154.557 -112.171 302.088 -303.174 40.7968 -41.7777 -128.272 194.27 PRESSAVG: 490000 7.66599 33.4881 -6.74392 33.4881 -26.6333 7.95107 -6.74389 7.95108 16.0522 GPRESSAVG: 490000 7.48757 33.4079 -6.37976 33.3756 -26.4257 7.80288 -6.42874 7.98067 16.0477 TIMING: 490000 CPU: 1279.87, 0.00257865/step Wall: 1279.87, 0.00257865/step, 6.81193 hours remaining, 206.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490000 627.1576 1867.5785 1829.4221 107.3893 -213402.9681 18360.4347 0.0000 0.0000 34799.9735 -155811.0123 301.2660 -190610.9858 -155711.3798 299.7404 -14.3752 20.3059 560954.3482 -0.9717 -0.9635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 491000 -79.6067 69.2678 150.854 69.2671 -119.378 268.929 150.853 268.926 -40.3395 GPRESSURE: 491000 -81.5864 83.0633 213.008 70.0262 -71.5879 221.275 194.178 210.641 5.45542 PRESSAVG: 491000 -9.45707 24.4196 -19.6013 24.4195 34.4775 5.74285 -19.6013 5.74286 1.4596 GPRESSAVG: 491000 -9.45264 24.551 -19.8109 24.6248 34.2265 5.59871 -19.734 6.19789 1.67466 TIMING: 491000 CPU: 1282.54, 0.00266952/step Wall: 1282.54, 0.00266952/step, 7.05124 hours remaining, 206.421875 MB of memory in use. ENERGY: 491000 630.2120 1873.7888 1839.0698 119.4122 -212961.5784 18139.0990 0.0000 0.0000 34530.7308 -155829.2657 298.9352 -190359.9966 -155729.4755 298.9105 -79.7747 -49.2396 562741.9391 8.8267 8.8162 PRESSURE: 492000 -184.178 4.26418 142.559 4.26373 -223.014 -31.8447 142.558 -31.8442 -57.3776 GPRESSURE: 492000 -125.994 -24.6277 163.622 -15.9198 -196.085 57.8487 73.4635 -7.01236 -44.5703 PRESSAVG: 492000 -44.1286 7.38213 3.10769 7.38212 63.9022 -34.7804 3.10768 -34.7804 -18.2627 GPRESSAVG: 492000 -44.1562 7.33836 3.61947 7.55024 64.1743 -34.8776 3.28512 -34.8278 -18.2738 TIMING: 492000 CPU: 1285.13, 0.00259013/step Wall: 1285.13, 0.00259013/step, 6.84083 hours remaining, 206.421875 MB of memory in use. ENERGY: 492000 623.6731 1898.2817 1836.0026 109.0761 -212752.9397 18000.2855 0.0000 0.0000 34340.3850 -155945.2356 297.2874 -190285.6206 -155847.4995 298.6491 -154.8566 -122.2163 563231.7649 0.5036 0.5814 LDB: ============= START OF LOAD BALANCING ============== 1289.16 LDB: ============== END OF LOAD BALANCING =============== 1289.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1289.16 LDB: ============= START OF LOAD BALANCING ============== 1289.42 LDB: Largest compute 5797 load 0.025371 is 21.3% of average load 0.119370 LDB: Average compute 0.001359 is 1.1% of average load 0.119370 LDB: TIME 1289.42 LOAD: AVG 0.11937 MAX 0.179333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.941 MB LDB: TIME 1289.42 LOAD: AVG 0.11937 MAX 0.179333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.941 MB LDB: TIME 1289.42 LOAD: AVG 0.11937 MAX 0.179333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.941 MB LDB: ============== END OF LOAD BALANCING =============== 1289.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1289.43 PRESSURE: 493000 166.151 104.911 -105.613 104.912 -210.024 3.01111 -105.612 3.01278 385.986 GPRESSURE: 493000 209.481 142.671 -89.6134 120.28 -181.54 54.3023 -104.139 -11.6428 407.737 PRESSAVG: 493000 -16.147 9.83719 4.2652 9.83719 26.1541 -22.6531 4.26524 -22.6531 -5.86429 GPRESSAVG: 493000 -16.0823 9.44618 3.84643 9.95643 26.0867 -22.4386 4.17824 -23.2423 -5.73665 TIMING: 493000 CPU: 1287.75, 0.002621/step Wall: 1287.75, 0.002621/step, 6.92163 hours remaining, 205.210938 MB of memory in use. ENERGY: 493000 636.9039 1907.0041 1847.6151 115.6191 -213224.3842 18525.1029 0.0000 0.0000 34379.9218 -155812.2172 297.6296 -190192.1390 -155718.3007 298.6172 114.0378 145.2262 561359.9052 1.3809 1.4226 PRESSURE: 494000 -24.9937 -73.3351 -153.532 -73.3357 -192.556 -98.3031 -153.532 -98.3028 -88.2902 GPRESSURE: 494000 -28.1391 -6.80259 -181.966 -55.4209 -171.864 -93.0173 -119.867 -131.358 -6.58655 PRESSAVG: 494000 -14.9605 -7.13031 -30.2862 -7.13032 11.7253 8.35195 -30.2862 8.35195 27.6631 GPRESSAVG: 494000 -14.8913 -7.31773 -30.5172 -7.17153 11.3278 8.07565 -30.037 8.70798 28.0241 TIMING: 494000 CPU: 1290.34, 0.00258994/step Wall: 1290.34, 0.00258994/step, 6.83887 hours remaining, 205.210938 MB of memory in use. ENERGY: 494000 678.4208 1868.4304 1850.5604 111.7517 -213313.4303 18347.2283 0.0000 0.0000 34624.0821 -155832.9566 299.7433 -190457.0387 -155733.5017 298.7254 -101.9467 -68.8632 562843.0045 8.1426 8.1535 PRESSURE: 495000 157.055 -50.8995 -2.76103 -50.8986 407.484 71.4807 -2.76204 71.4809 172.03 GPRESSURE: 495000 173.282 -53.4122 -20.4839 46.7081 477.937 100.778 -36.6492 -43.0816 166.35 PRESSAVG: 495000 -3.15024 -2.15737 -23.3021 -2.15735 -23.4214 -4.99925 -23.3022 -4.99924 20.9249 GPRESSAVG: 495000 -3.57006 -2.0314 -23.2958 -2.43036 -22.8977 -4.592 -23.202 -5.23864 20.8989 TIMING: 495000 CPU: 1292.92, 0.00258651/step Wall: 1292.92, 0.00258651/step, 6.82912 hours remaining, 205.210938 MB of memory in use. ENERGY: 495000 597.7854 1875.8459 1841.9402 107.9948 -213453.2411 18506.7737 0.0000 0.0000 34581.5225 -155941.3787 299.3749 -190522.9013 -155852.1003 298.7729 245.5228 272.5232 561409.6613 -1.8822 -1.8563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 495000 WRITING COORDINATES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 496000 106.646 -75.4933 -58.9347 -75.494 -288.156 -161.523 -58.9347 -161.524 24.6867 GPRESSURE: 496000 140.962 -81.3988 1.32001 -163.45 -238.82 -172.585 -28.9671 -151.155 46.8813 PRESSAVG: 496000 25.8315 4.19907 4.33593 4.19907 -2.28608 17.0454 4.33592 17.0453 -16.4918 GPRESSAVG: 496000 26.053 3.77135 4.709 4.09449 -2.41426 16.4351 4.04435 17.3083 -16.6012 TIMING: 496000 CPU: 1295.54, 0.00261534/step Wall: 1295.54, 0.00261534/step, 6.9045 hours remaining, 205.210938 MB of memory in use. ENERGY: 496000 627.0351 1901.9640 1840.9705 108.9940 -212926.0462 18176.5917 0.0000 0.0000 34598.6150 -155671.8759 299.5229 -190270.4909 -155571.9292 298.8906 -52.2744 -16.9921 562690.1279 2.3512 2.3458 LDB: ============= START OF LOAD BALANCING ============== 1299.57 LDB: ============== END OF LOAD BALANCING =============== 1299.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1299.57 LDB: ============= START OF LOAD BALANCING ============== 1299.83 LDB: Largest compute 5797 load 0.024178 is 20.3% of average load 0.119382 LDB: Average compute 0.001356 is 1.1% of average load 0.119382 LDB: TIME 1299.84 LOAD: AVG 0.119382 MAX 0.179203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.199 MB LDB: TIME 1299.84 LOAD: AVG 0.119382 MAX 0.179203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.402 MB LDB: TIME 1299.84 LOAD: AVG 0.119382 MAX 0.179203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1299.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1299.84 PRESSURE: 497000 209.939 -117.833 -100.023 -117.833 -30.0917 154.884 -100.021 154.883 219.999 GPRESSURE: 497000 220.152 -63.6056 -83.3148 -102.242 53.2928 164.601 -161.976 159.218 226.782 PRESSAVG: 497000 10.7798 -11.629 -0.610285 -11.629 -10.2096 -12.6191 -0.61027 -12.6191 -5.9195 GPRESSAVG: 497000 10.5664 -11.4056 -0.644205 -11.4478 -10.4083 -11.6735 -0.868636 -13.0929 -5.81093 TIMING: 497000 CPU: 1298.15, 0.00261188/step Wall: 1298.15, 0.00261188/step, 6.89463 hours remaining, 205.402344 MB of memory in use. ENERGY: 497000 626.4375 1906.5599 1867.3644 120.9697 -213167.1654 18265.3720 0.0000 0.0000 34464.0825 -155916.3794 298.3582 -190380.4618 -155826.7584 298.7532 133.2819 166.7425 559629.3403 -1.7831 -1.8843 PRESSURE: 498000 -22.5646 50.7236 -175.323 50.7215 207.876 -53.8012 -175.323 -53.8018 -70.1501 GPRESSURE: 498000 -28.6165 20.7782 -247.507 76.1507 232.953 -37.6466 -94.5804 -9.01424 8.17423 PRESSAVG: 498000 37.2162 -0.600473 -8.94997 -0.600523 -17.8713 25.4157 -8.94996 25.4157 9.01418 GPRESSAVG: 498000 37.2376 -0.917415 -9.3281 -0.609262 -18.0814 25.2359 -8.79093 25.9651 9.10418 TIMING: 498000 CPU: 1300.73, 0.00258015/step Wall: 1300.73, 0.00258015/step, 6.81017 hours remaining, 205.605469 MB of memory in use. ENERGY: 498000 616.2286 1939.4095 1835.1399 103.5398 -213185.8575 18257.2879 0.0000 0.0000 34560.7310 -155873.5208 299.1949 -190434.2517 -155791.7621 298.3345 38.3871 70.8371 562410.7841 9.4530 9.4201 PRESSURE: 499000 20.897 35.2959 56.149 35.2963 54.6969 35.2484 56.1488 35.2475 -116.665 GPRESSURE: 499000 45.5275 -3.48042 109.445 83.5932 117.515 85.0022 41.6058 11.8084 -102.921 PRESSAVG: 499000 16.5641 29.9855 -17.0998 29.9855 8.80612 1.90867 -17.0998 1.9087 -6.40171 GPRESSAVG: 499000 16.4852 30.3335 -16.8287 29.5857 8.79686 1.8036 -17.3138 2.12661 -6.38922 TIMING: 499000 CPU: 1303.32, 0.00258661/step Wall: 1303.32, 0.00258661/step, 6.82648 hours remaining, 205.605469 MB of memory in use. ENERGY: 499000 623.2217 1894.4672 1822.5619 105.6762 -213022.0671 18053.9854 0.0000 0.0000 34572.0879 -155950.0668 299.2932 -190522.1547 -155851.0505 298.6264 -13.6904 20.0405 561674.9558 6.3228 6.2976 PRESSURE: 500000 -113.912 22.2158 36.5725 22.2156 80.9203 86.2092 36.5725 86.2077 -158.743 GPRESSURE: 500000 -86.3689 82.194 76.0613 -65.0646 133.888 18.6296 22.286 130.216 -136.918 PRESSAVG: 500000 5.10259 22.1888 -0.57009 22.1888 -1.90691 -26.5505 -0.57009 -26.5505 6.92962 GPRESSAVG: 500000 5.24183 21.984 -0.383946 22.291 -1.94152 -26.7034 -0.676847 -27.0668 6.62579 TIMING: 500000 CPU: 1305.9, 0.00258616/step Wall: 1305.9, 0.00258616/step, 6.82458 hours remaining, 205.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 625.3332 1834.5135 1845.9084 103.8957 -212823.6933 18138.2643 0.0000 0.0000 34616.9668 -155658.8113 299.6817 -190275.7781 -155571.3769 299.5972 -63.9117 -29.7996 561008.9525 3.3751 3.3087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 500000 WRITING COORDINATES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1309.95 LDB: ============== END OF LOAD BALANCING =============== 1309.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1309.95 LDB: ============= START OF LOAD BALANCING ============== 1310.21 LDB: Largest compute 5797 load 0.025851 is 21.6% of average load 0.119463 LDB: Average compute 0.001362 is 1.1% of average load 0.119463 LDB: TIME 1310.22 LOAD: AVG 0.119463 MAX 0.17742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.695 MB LDB: TIME 1310.22 LOAD: AVG 0.119463 MAX 0.17742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: TIME 1310.22 LOAD: AVG 0.119463 MAX 0.17742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: ============== END OF LOAD BALANCING =============== 1310.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1310.22 PRESSURE: 501000 228.834 137.098 -27.4288 137.099 108.238 41.1615 -27.428 41.1611 -134.426 GPRESSURE: 501000 201.806 137.882 21.2684 182.009 175.547 55.2539 -52.0715 22.693 -60.6601 PRESSAVG: 501000 28.9459 21.4736 1.22217 21.4736 0.925328 3.29377 1.22214 3.29375 -6.98446 GPRESSAVG: 501000 28.6504 21.7071 0.908647 21.4912 0.932042 3.043 1.82115 3.62748 -6.59091 TIMING: 501000 CPU: 1308.52, 0.00261888/step Wall: 1308.52, 0.00261888/step, 6.91022 hours remaining, 205.523438 MB of memory in use. ENERGY: 501000 673.1785 1927.3342 1876.9317 115.3196 -213395.1842 18458.7580 0.0000 0.0000 34729.1311 -155614.5311 300.6528 -190343.6622 -155517.3818 299.3413 67.5487 105.5642 562447.8679 7.6289 7.6638 PRESSURE: 502000 -42.4452 42.1091 -51.96 42.1096 -170.868 91.1446 -51.9607 91.1443 -293.583 GPRESSURE: 502000 -19.7726 48.376 -39.2297 -30.8467 -142.797 167.078 -68.8831 58.4685 -231.779 PRESSAVG: 502000 -4.37208 -6.70392 37.0657 -6.70392 54.2195 5.81874 37.0657 5.8187 -49.77 GPRESSAVG: 502000 -4.19935 -6.4596 36.9499 -6.89129 54.1583 6.03936 37.1597 5.3548 -49.769 TIMING: 502000 CPU: 1311.11, 0.00259218/step Wall: 1311.11, 0.00259218/step, 6.83903 hours remaining, 205.726562 MB of memory in use. ENERGY: 502000 638.2845 1972.9719 1826.5752 104.8051 -212567.1575 17927.3956 0.0000 0.0000 34450.6638 -155646.4613 298.2420 -190097.1252 -155549.7530 300.0000 -168.9654 -131.4495 561209.7816 0.0258 0.0633 PRESSURE: 503000 -186.014 78.7043 23.1701 78.7044 -146.818 110.787 23.1702 110.788 -230.542 GPRESSURE: 503000 -178.749 96.595 -40.9917 157.969 -120.833 107.502 41.6447 5.50866 -181.002 PRESSAVG: 503000 37.8289 -9.54557 7.12069 -9.54557 -1.31114 13.5966 7.12067 13.5966 -38.2836 GPRESSAVG: 503000 37.4425 -9.81898 7.82184 -9.11419 -1.17544 13.3992 6.46419 13.7667 -38.0189 TIMING: 503000 CPU: 1313.7, 0.00258513/step Wall: 1313.7, 0.00258513/step, 6.81971 hours remaining, 205.726562 MB of memory in use. ENERGY: 503000 664.5264 1907.8224 1854.4418 107.1103 -213106.9701 18040.8873 0.0000 0.0000 34509.7105 -156022.4715 298.7532 -190532.1820 -155927.1080 299.1072 -187.7913 -160.1947 562557.3246 -0.5886 -0.5839 PRESSURE: 504000 193.009 -60.2932 -77.729 -60.2944 -58.2953 -97.1274 -77.7295 -97.1278 214.958 GPRESSURE: 504000 185.348 -16.2309 2.39479 -135.005 18.3446 -131.513 -43.2592 -64.9455 231.437 PRESSAVG: 504000 -19.8286 -45.938 -14.0844 -45.938 9.02244 16.8737 -14.0844 16.8737 20.4507 GPRESSAVG: 504000 -19.5168 -46.346 -14.4228 -45.9304 9.24999 16.9189 -13.5626 17.0633 20.1006 TIMING: 504000 CPU: 1316.29, 0.00259326/step Wall: 1316.29, 0.00259326/step, 6.84044 hours remaining, 205.726562 MB of memory in use. ENERGY: 504000 651.3180 1871.9071 1852.8510 118.7442 -213352.3444 18270.5597 0.0000 0.0000 34382.4023 -156204.5621 297.6511 -190586.9644 -156114.3420 298.6374 116.5571 145.0431 559934.4643 3.2149 3.2779 LDB: ============= START OF LOAD BALANCING ============== 1320.32 LDB: ============== END OF LOAD BALANCING =============== 1320.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1320.33 LDB: ============= START OF LOAD BALANCING ============== 1320.59 LDB: Largest compute 5797 load 0.024773 is 20.8% of average load 0.119333 LDB: Average compute 0.001354 is 1.1% of average load 0.119333 LDB: TIME 1320.59 LOAD: AVG 0.119333 MAX 0.178014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.465 MB LDB: TIME 1320.59 LOAD: AVG 0.119333 MAX 0.178014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: TIME 1320.59 LOAD: AVG 0.119333 MAX 0.178014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1320.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1320.6 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 505000 WRITING COORDINATES TO RESTART FILE AT STEP 505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 505000 358.031 -155.817 -38.6142 -155.817 192.311 61.2072 -38.6141 61.2084 -9.73044 GPRESSURE: 505000 368.122 -121.97 40.7096 -217.346 229.036 105.36 -81.4278 136.728 44.7782 PRESSAVG: 505000 -18.7859 18.9123 -4.33966 18.9123 3.18734 -31.6702 -4.33968 -31.6702 8.70369 GPRESSAVG: 505000 -18.512 19.3694 -4.30697 18.3816 2.99685 -31.4138 -4.25427 -31.5253 8.5905 TIMING: 505000 CPU: 1319.1, 0.0028063/step Wall: 1319.1, 0.0028063/step, 7.40162 hours remaining, 205.003906 MB of memory in use. ENERGY: 505000 641.4233 1886.2111 1846.3729 110.6231 -213649.5620 18609.9671 0.0000 0.0000 34521.9231 -156033.0415 298.8589 -190554.9645 -155941.5566 298.2970 180.2041 213.9787 561282.3694 -2.2983 -2.3082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 505000 PRESSURE: 506000 116.588 -42.6416 53.5353 -42.6428 196.127 -6.83697 53.5346 -6.83564 -179.009 GPRESSURE: 506000 206.077 -98.8483 27.1907 -12.088 181.262 -12.9636 112.317 26.0404 -144.066 PRESSAVG: 506000 -4.06951 13.3106 -13.9363 13.3106 -23.8313 4.54798 -13.9362 4.54799 23.2824 GPRESSAVG: 506000 -3.82548 13.0857 -13.3949 13.5872 -24.0369 4.09846 -14.3842 4.70928 23.1538 TIMING: 506000 CPU: 1321.68, 0.00258491/step Wall: 1321.68, 0.00258491/step, 6.81697 hours remaining, 205.003906 MB of memory in use. ENERGY: 506000 651.4252 1935.0105 1852.5219 102.4252 -213235.4508 18209.7507 0.0000 0.0000 34551.2732 -155933.0440 299.1130 -190484.3172 -155841.3152 298.9756 44.5688 81.0909 561154.5020 -1.5395 -1.5695 PRESSURE: 507000 -226.447 64.9342 -56.3001 64.934 5.45531 3.41985 -56.3007 3.41957 -212.683 GPRESSURE: 507000 -195.249 -54.0061 34.0559 61.5848 63.9663 -8.33331 -20.9839 -1.03641 -196.888 PRESSAVG: 507000 31.3172 17.2643 17.1027 17.2643 2.42077 -6.54888 17.1027 -6.54888 -22.6737 GPRESSAVG: 507000 30.8593 17.2318 16.814 17.9177 2.79934 -6.43538 17.0515 -7.13743 -22.731 TIMING: 507000 CPU: 1324.27, 0.00258819/step Wall: 1324.27, 0.00258819/step, 6.82491 hours remaining, 205.003906 MB of memory in use. ENERGY: 507000 662.7962 1899.5051 1853.1235 102.8433 -212805.9017 18015.8504 0.0000 0.0000 34451.1765 -155820.6067 298.2465 -190271.7832 -155726.6898 298.5355 -144.5584 -109.3903 563676.4210 3.6881 3.6425 PRESSURE: 508000 18.6928 -63.7969 242.298 -63.7971 217.119 -74.167 242.298 -74.1687 25.5672 GPRESSURE: 508000 3.2813 -36.5113 225.339 -23.7404 286.287 -36.6256 227.515 -101.984 75.9929 PRESSAVG: 508000 -36.5249 24.2416 -3.81229 24.2416 18.4863 -3.40599 -3.81228 -3.406 6.51826 GPRESSAVG: 508000 -36.2151 23.9731 -3.90715 24.0352 18.3618 -3.67733 -4.04083 -3.41699 6.34114 TIMING: 508000 CPU: 1326.86, 0.00259208/step Wall: 1326.86, 0.00259208/step, 6.83445 hours remaining, 205.003906 MB of memory in use. ENERGY: 508000 629.2466 1901.4083 1830.0317 112.2102 -213041.7588 18251.6284 0.0000 0.0000 34616.3130 -155700.9206 299.6761 -190317.2336 -155612.9415 299.3915 87.1265 121.8538 560239.4268 -3.8401 -3.8374 LDB: ============= START OF LOAD BALANCING ============== 1330.89 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1330.89 LDB: =============== DONE WITH MIGRATION ================ 1330.89 LDB: ============= START OF LOAD BALANCING ============== 1331.15 LDB: Largest compute 5797 load 0.024881 is 20.8% of average load 0.119447 LDB: Average compute 0.001351 is 1.1% of average load 0.119447 LDB: TIME 1331.15 LOAD: AVG 0.119447 MAX 0.177402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.73 MB LDB: TIME 1331.15 LOAD: AVG 0.119447 MAX 0.177402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.73 MB LDB: TIME 1331.15 LOAD: AVG 0.119447 MAX 0.177402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.73 MB LDB: ============== END OF LOAD BALANCING =============== 1331.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1331.16 PRESSURE: 509000 -131.999 34.0591 98.2879 34.0604 241.742 -83.2778 98.2883 -83.2783 -49.9944 GPRESSURE: 509000 -95.2547 57.7601 149.243 -30.3581 273.506 -10.6278 89.0106 -192.962 -31.1007 PRESSAVG: 509000 -1.16041 -6.23217 0.488446 -6.23215 6.17179 -5.61085 0.488445 -5.61089 -17.3969 GPRESSAVG: 509000 -1.39654 -6.05226 0.239811 -5.84845 6.30755 -5.41747 0.721329 -5.46004 -17.1021 TIMING: 509000 CPU: 1329.46, 0.00259694/step Wall: 1329.46, 0.00259694/step, 6.84653 hours remaining, 204.183594 MB of memory in use. ENERGY: 509000 661.8621 1891.9765 1828.2132 112.7265 -213217.8076 18303.1167 0.0000 0.0000 34742.1446 -155677.7679 300.7654 -190419.9125 -155576.1633 299.3498 19.9163 49.0503 562051.5548 -4.1285 -4.0637 PRESSURE: 510000 -83.5739 -69.7357 100.429 -69.7368 129.97 -5.24103 100.428 -5.2399 110.021 GPRESSURE: 510000 -28.0495 -49.0913 59.1083 -101.336 141.916 23.7628 108.601 -6.69371 138.222 PRESSAVG: 510000 -16.087 -31.9782 -9.0255 -31.9782 -6.16679 7.7176 -9.02551 7.71763 34.8288 GPRESSAVG: 510000 -15.9504 -32.1024 -8.74992 -32.0186 -6.02624 7.71077 -9.43049 7.44704 34.6193 TIMING: 510000 CPU: 1332.05, 0.00258839/step Wall: 1332.05, 0.00258839/step, 6.82327 hours remaining, 204.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510000 640.0679 1851.1638 1850.5036 104.9339 -213570.0059 18454.4442 0.0000 0.0000 34577.7741 -156091.1185 299.3424 -190668.8926 -155993.1302 299.3266 52.1391 84.0295 562041.1949 4.1917 4.2142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 510000 WRITING COORDINATES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 511000 204.772 18.8991 108.677 18.8976 149.76 24.7326 108.676 24.7343 -2.67105 GPRESSURE: 511000 250.154 8.86818 72.2076 148.91 187.901 81.9389 93.5645 0.659052 16.8108 PRESSAVG: 511000 -10.5421 49.4166 -30.3956 49.4166 34.618 -3.01848 -30.3956 -3.01853 -11.9121 GPRESSAVG: 511000 -10.7853 49.7553 -30.5811 49.3806 34.7132 -2.95402 -30.2697 -2.88948 -11.844 TIMING: 511000 CPU: 1334.67, 0.00262004/step Wall: 1334.67, 0.00262004/step, 6.90599 hours remaining, 204.183594 MB of memory in use. ENERGY: 511000 610.1337 1939.4401 1816.1928 102.6031 -212606.3379 17982.9324 0.0000 0.0000 34145.0395 -156009.9962 295.5962 -190155.0358 -155912.0547 298.4654 117.2869 151.6219 561807.6453 4.0546 4.0280 PRESSURE: 512000 104.752 94.6709 -45.7522 94.6704 -136.553 -2.92566 -45.7528 -2.92651 -191.832 GPRESSURE: 512000 99.4672 164.786 -98.1361 102.993 -80.0988 -53.5551 -23.8975 60.5658 -147.684 PRESSAVG: 512000 11.1536 -12.5398 10.0519 -12.5398 55.1923 -18.566 10.0519 -18.5661 -34.557 GPRESSAVG: 512000 11.0819 -12.8228 9.94338 -12.3027 55.2506 -19.1444 10.4101 -18.3473 -34.366 TIMING: 512000 CPU: 1337.25, 0.00258208/step Wall: 1337.25, 0.00258208/step, 6.80523 hours remaining, 204.183594 MB of memory in use. ENERGY: 512000 647.3304 1852.6410 1870.9210 109.6937 -213116.3504 18089.7903 0.0000 0.0000 34291.4231 -156254.5508 296.8635 -190545.9739 -156167.4587 297.5344 -74.5444 -42.7718 560941.5168 10.5963 10.6555 LDB: ============= START OF LOAD BALANCING ============== 1341.27 LDB: ============== END OF LOAD BALANCING =============== 1341.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1341.27 LDB: ============= START OF LOAD BALANCING ============== 1341.53 LDB: Largest compute 5797 load 0.024350 is 20.4% of average load 0.119427 LDB: Average compute 0.001355 is 1.1% of average load 0.119427 LDB: TIME 1341.54 LOAD: AVG 0.119427 MAX 0.176196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.695 MB LDB: TIME 1341.54 LOAD: AVG 0.119427 MAX 0.176196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.77 MB LDB: TIME 1341.54 LOAD: AVG 0.119427 MAX 0.176196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.77 MB LDB: ============== END OF LOAD BALANCING =============== 1341.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1341.54 PRESSURE: 513000 -315.351 -52.3642 10.4196 -52.3634 -283.772 7.2226 10.419 7.22242 -488.686 GPRESSURE: 513000 -325.766 -28.3295 6.23965 -62.1632 -252.739 -71.2239 -43.5596 111.524 -420.575 PRESSAVG: 513000 -1.40375 3.78714 -6.22193 3.78714 27.9686 1.35016 -6.22194 1.35017 -19.0746 GPRESSAVG: 513000 -1.37025 3.92458 -6.05937 3.76663 27.9009 1.53628 -6.45582 1.52449 -18.9965 TIMING: 513000 CPU: 1339.84, 0.0025888/step Wall: 1339.84, 0.0025888/step, 6.82221 hours remaining, 204.441406 MB of memory in use. ENERGY: 513000 673.0925 1872.1810 1855.7282 118.2745 -212230.7533 17629.3608 0.0000 0.0000 34244.5107 -155837.6057 296.4574 -190082.1164 -155747.3918 298.6362 -362.6031 -333.0265 562113.8175 2.4968 2.5114 PRESSURE: 514000 -187.289 -78.7448 75.107 -78.7447 -514.424 83.3645 75.1073 83.3649 -323.724 GPRESSURE: 514000 -131.14 -176.549 -35.2291 -79.3185 -473.234 93.9003 39.4552 89.5115 -324.79 PRESSAVG: 514000 -11.3688 -8.3528 1.15282 -8.35277 14.9077 -13.0932 1.15281 -13.0932 19.1185 GPRESSAVG: 514000 -11.3653 -8.86669 1.33133 -7.94374 14.7692 -12.7485 1.27921 -13.3822 19.3264 TIMING: 514000 CPU: 1342.42, 0.00257631/step Wall: 1342.42, 0.00257631/step, 6.78857 hours remaining, 204.644531 MB of memory in use. ENERGY: 514000 648.7351 1857.2448 1864.1775 109.7055 -211979.2370 17466.8546 0.0000 0.0000 34455.3935 -155577.1261 298.2830 -190032.5196 -155478.7804 299.1292 -341.8123 -309.7212 562587.9960 7.5525 7.5768 PRESSURE: 515000 -116.513 -136.282 25.2553 -136.282 -175.651 -19.7408 25.2554 -19.7407 -75.3309 GPRESSURE: 515000 -57.5423 -132.259 53.9403 -130.18 -158.698 18.4561 -45.0562 -11.5453 -54.2064 PRESSAVG: 515000 -39.6717 -20.6661 -20.8269 -20.6661 -0.21267 15.949 -20.8269 15.949 32.1789 GPRESSAVG: 515000 -39.7548 -20.8834 -20.9277 -20.4366 -0.0647573 16.2388 -20.9904 16.1149 32.1081 TIMING: 515000 CPU: 1345, 0.00258185/step Wall: 1345, 0.00258185/step, 6.80247 hours remaining, 204.644531 MB of memory in use. ENERGY: 515000 624.9659 1871.3696 1842.7509 103.8527 -212753.4645 17834.6904 0.0000 0.0000 34663.8058 -155812.0293 300.0872 -190475.8351 -155714.3727 298.8817 -122.4983 -90.1489 561076.5395 -2.5685 -2.5705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 515000 WRITING COORDINATES TO RESTART FILE AT STEP 515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 516000 18.0076 24.3878 -150.025 24.3887 -108.139 -89.5104 -150.025 -89.5096 -1.68325 GPRESSURE: 516000 62.9392 63.9253 -197.214 27.6992 -70.5545 -90.2953 -92.1059 -92.6261 30.9616 PRESSAVG: 516000 6.16714 17.2759 -19.3548 17.2759 -24.0534 4.48951 -19.3547 4.48953 25.3325 GPRESSAVG: 516000 6.05988 17.9673 -19.1114 16.8268 -24.0122 4.49623 -19.2175 4.68451 25.0965 TIMING: 516000 CPU: 1347.59, 0.00259362/step Wall: 1347.59, 0.00259362/step, 6.83276 hours remaining, 204.644531 MB of memory in use. ENERGY: 516000 609.7703 1837.8463 1841.3501 99.0739 -212841.3646 18251.4520 0.0000 0.0000 34341.1781 -155860.6939 297.2942 -190201.8720 -155767.4233 299.0958 -30.6050 7.7821 562107.3692 2.4821 2.3814 LDB: ============= START OF LOAD BALANCING ============== 1351.61 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1351.61 LDB: =============== DONE WITH MIGRATION ================ 1351.62 LDB: ============= START OF LOAD BALANCING ============== 1351.87 LDB: Largest compute 5797 load 0.024830 is 20.8% of average load 0.119405 LDB: Average compute 0.001354 is 1.1% of average load 0.119405 LDB: TIME 1351.88 LOAD: AVG 0.119405 MAX 0.177665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.625 MB LDB: TIME 1351.88 LOAD: AVG 0.119405 MAX 0.177665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: TIME 1351.88 LOAD: AVG 0.119405 MAX 0.177665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: ============== END OF LOAD BALANCING =============== 1351.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1351.88 PRESSURE: 517000 -88.8277 82.3567 152.181 82.3564 -18.7224 43.7988 152.18 43.8007 94.6584 GPRESSURE: 517000 -0.752156 59.5017 144.838 74.044 -35.9108 -0.642797 183.096 45.6931 118.075 PRESSAVG: 517000 7.85778 -10.3465 -27.134 -10.3466 -18.9564 -2.91415 -27.1341 -2.91409 22.4345 GPRESSAVG: 517000 8.18447 -9.91701 -27.5723 -10.7758 -19.2795 -3.09228 -27.0012 -2.53623 22.4901 TIMING: 517000 CPU: 1350.19, 0.00259589/step Wall: 1350.19, 0.00259589/step, 6.83801 hours remaining, 205.792969 MB of memory in use. ENERGY: 517000 626.3143 1877.2741 1871.0557 109.6924 -213029.1358 18182.4651 0.0000 0.0000 34361.7638 -156000.5703 297.4724 -190362.3341 -155905.8188 299.0967 -4.2972 27.1373 562659.4401 3.7786 3.7984 PRESSURE: 518000 114.268 -38.0475 16.7441 -38.0476 -169.804 19.3077 16.7439 19.3079 162.398 GPRESSURE: 518000 127.05 39.3396 -65.8332 -116.239 -108.409 -21.231 112.837 127.21 178.588 PRESSAVG: 518000 -28.9796 0.419475 -19.8334 0.419477 20.8423 -2.83273 -19.8334 -2.83274 11.3438 GPRESSAVG: 518000 -29.2128 0.411354 -19.9744 0.999421 21.0165 -2.83856 -19.7297 -2.91182 11.5662 TIMING: 518000 CPU: 1352.78, 0.00258932/step Wall: 1352.78, 0.00258932/step, 6.81999 hours remaining, 205.792969 MB of memory in use. ENERGY: 518000 649.8826 1865.0532 1844.7327 106.5011 -213284.3718 18383.7626 0.0000 0.0000 34638.7391 -155795.7005 299.8702 -190434.4396 -155703.7813 298.4788 35.6209 65.7430 563469.2091 1.0689 1.1233 PRESSURE: 519000 -407.055 -197.515 49.9272 -197.516 99.4314 67.6492 49.9282 67.6486 -144.77 GPRESSURE: 519000 -390.919 -129.758 6.88855 -180.787 110.514 63.7269 89.368 91.5227 -68.8552 PRESSAVG: 519000 -21.1205 -27.5325 -3.39594 -27.5325 8.24065 -13.8488 -3.39591 -13.8488 40.0407 GPRESSAVG: 519000 -20.9454 -27.4576 -3.0642 -27.7485 8.04145 -13.5388 -3.89998 -13.7184 40.3327 TIMING: 519000 CPU: 1355.38, 0.00259965/step Wall: 1355.38, 0.00259965/step, 6.84647 hours remaining, 205.792969 MB of memory in use. ENERGY: 519000 642.6658 1870.2590 1851.4000 99.9251 -212480.5560 17828.3946 0.0000 0.0000 34465.7151 -155722.1964 298.3723 -190187.9115 -155625.1410 298.6727 -150.7977 -116.4200 563220.7398 9.0536 9.1429 PRESSURE: 520000 5.36495 -4.67384 14.856 -4.67414 76.0939 -93.9955 14.8564 -93.995 201.176 GPRESSURE: 520000 55.588 -15.5933 -42.9837 -9.95425 136.809 -138.351 10.6533 -90.3391 191.893 PRESSAVG: 520000 -9.86995 3.07587 10.7169 3.07583 35.9903 13.1547 10.7169 13.1546 -34.9813 GPRESSAVG: 520000 -9.80971 2.80095 10.8738 3.16752 36.0893 13.1933 11.045 12.388 -35.0447 TIMING: 520000 CPU: 1357.97, 0.00259166/step Wall: 1357.97, 0.00259166/step, 6.82471 hours remaining, 205.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520000 632.6410 1929.3802 1855.9699 105.0632 -213044.8136 18220.7904 0.0000 0.0000 34725.9135 -155575.0553 300.6249 -190300.9688 -155475.9434 299.5772 94.2115 128.0968 560462.7439 -2.9537 -2.9217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 520000 WRITING COORDINATES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1362.13 LDB: ============== END OF LOAD BALANCING =============== 1362.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1362.13 LDB: ============= START OF LOAD BALANCING ============== 1362.39 LDB: Largest compute 5797 load 0.024704 is 20.7% of average load 0.119504 LDB: Average compute 0.001357 is 1.1% of average load 0.119504 LDB: TIME 1362.39 LOAD: AVG 0.119504 MAX 0.179201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.234 MB LDB: TIME 1362.39 LOAD: AVG 0.119504 MAX 0.179201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.301 MB LDB: TIME 1362.39 LOAD: AVG 0.119504 MAX 0.179201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1362.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1362.4 PRESSURE: 521000 -134.223 0.863867 -24.4236 0.864141 22.16 194.314 -24.4238 194.315 -34.9995 GPRESSURE: 521000 -80.0071 20.772 4.57127 -64.3606 75.5269 152.979 -56.1135 135.377 -45.1325 PRESSAVG: 521000 45.9845 -26.0115 10.4397 -26.0115 26.0416 7.2905 10.4397 7.29054 -40.9714 GPRESSAVG: 521000 45.9664 -25.5343 10.5069 -26.2997 26.0666 7.37642 10.1216 7.23493 -41.0347 TIMING: 521000 CPU: 1360.7, 0.00273136/step Wall: 1360.7, 0.00273136/step, 7.19181 hours remaining, 205.195312 MB of memory in use. ENERGY: 521000 646.2203 1918.0554 1849.5101 121.2334 -212708.8374 17998.8943 0.0000 0.0000 34591.0667 -155583.8573 299.4575 -190174.9240 -155484.6034 299.6116 -49.0207 -16.5376 560360.2744 10.3515 10.3328 PRESSURE: 522000 50.016 72.5323 -111.119 72.531 104.204 -61.51 -111.119 -61.5094 47.0772 GPRESSURE: 522000 63.3839 49.7885 -82.9823 26.7587 163.064 68.986 -71.8002 -201.442 59.1105 PRESSAVG: 522000 -35.0726 -1.85568 -1.82055 -1.85568 -16.9267 -8.86476 -1.82055 -8.86478 46.0499 GPRESSAVG: 522000 -35.1835 -2.15858 -1.87697 -1.37504 -16.9373 -8.28083 -1.71405 -8.82162 46.0192 TIMING: 522000 CPU: 1363.29, 0.00258833/step Wall: 1363.29, 0.00258833/step, 6.81449 hours remaining, 205.195312 MB of memory in use. ENERGY: 522000 632.7842 1867.7769 1842.9423 111.5858 -213219.4343 18366.2753 0.0000 0.0000 34699.5404 -155698.5295 300.3966 -190398.0699 -155602.6949 299.7535 67.0992 95.1861 563153.2690 -1.9831 -2.0339 PRESSURE: 523000 231.475 72.7639 40.9711 72.7643 143.503 -70.9658 40.9704 -70.9666 -36.6735 GPRESSURE: 523000 224.769 27.7484 24.7427 157.783 200.093 -148.328 42.9983 -102.905 2.72051 PRESSAVG: 523000 -26.4881 31.3518 -14.7512 31.3518 51.142 -49.2575 -14.7512 -49.2575 -28.3311 GPRESSAVG: 523000 -26.5268 30.9486 -15.1865 31.3047 50.7928 -49.98 -14.5769 -49.0216 -28.1656 TIMING: 523000 CPU: 1365.88, 0.00259492/step Wall: 1365.88, 0.00259492/step, 6.83112 hours remaining, 205.195312 MB of memory in use. ENERGY: 523000 643.9505 1884.3280 1848.4897 112.3441 -213581.6889 18514.6347 0.0000 0.0000 34633.8821 -155944.0598 299.8282 -190577.9419 -155846.0648 298.8853 112.7684 142.5275 561148.7586 -1.2257 -1.2999 PRESSURE: 524000 37.1529 4.98849 -124.609 4.98995 125.942 45.3088 -124.61 45.3104 123.047 GPRESSURE: 524000 38.8717 2.68665 -103.214 9.24872 179.121 75.1239 -85.3484 63.3635 179.248 PRESSAVG: 524000 -34.269 20.1895 9.61616 20.1895 59.6968 5.46419 9.61616 5.46419 -21.0459 GPRESSAVG: 524000 -34.502 20.3586 9.85696 20.1259 59.7289 5.45786 9.48482 5.24708 -21.0285 TIMING: 524000 CPU: 1368.47, 0.00259051/step Wall: 1368.47, 0.00259051/step, 6.81879 hours remaining, 205.195312 MB of memory in use. ENERGY: 524000 663.1867 1878.6998 1813.5036 100.9291 -213324.7671 18378.5463 0.0000 0.0000 34529.0825 -155960.8192 298.9209 -190489.9016 -155858.4442 298.5072 95.3806 132.4133 561422.5039 1.4606 1.3995 LDB: ============= START OF LOAD BALANCING ============== 1372.5 LDB: ============== END OF LOAD BALANCING =============== 1372.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1372.5 LDB: ============= START OF LOAD BALANCING ============== 1372.76 LDB: Largest compute 5797 load 0.024769 is 20.7% of average load 0.119462 LDB: Average compute 0.001354 is 1.1% of average load 0.119462 LDB: TIME 1372.77 LOAD: AVG 0.119462 MAX 0.17785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.93 MB LDB: TIME 1372.77 LOAD: AVG 0.119462 MAX 0.17785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.93 MB LDB: TIME 1372.77 LOAD: AVG 0.119462 MAX 0.17785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1372.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1372.77 PRESSURE: 525000 -14.1516 -108.151 -61.6558 -108.15 144.3 -13.1509 -61.656 -13.1515 -79.471 GPRESSURE: 525000 17.4446 -169.535 -24.5712 -98.053 200.124 -3.06511 -84.8406 -6.15593 -80.0565 PRESSAVG: 525000 0.356092 -24.2907 0.44807 -24.2908 20.2459 5.56463 0.448059 5.56466 -11.5861 GPRESSAVG: 525000 0.389864 -24.521 0.54327 -24.3204 20.3335 5.61631 0.0141294 5.46675 -11.8807 TIMING: 525000 CPU: 1371.08, 0.00260198/step Wall: 1371.08, 0.00260198/step, 6.84826 hours remaining, 205.464844 MB of memory in use. ENERGY: 525000 639.6683 1900.1921 1870.1770 103.8536 -213552.3086 18368.0347 0.0000 0.0000 34619.9893 -156050.3936 299.7079 -190670.3829 -155957.6081 297.9676 16.8926 45.8373 563109.8408 3.0053 2.9476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 525000 WRITING COORDINATES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 526000 138.131 28.5932 197.092 28.5919 12.9756 0.954366 197.091 0.952449 -124.921 GPRESSURE: 526000 196.208 45.1613 193.265 58.8213 -35.6093 -2.60469 230.639 -39.4568 -34.1299 PRESSAVG: 526000 3.71857 -15.3069 -18.909 -15.3069 -16.8651 -19.7009 -18.909 -19.7009 31.9667 GPRESSAVG: 526000 3.65487 -14.9012 -18.821 -15.1553 -16.8594 -19.1837 -18.8306 -19.5298 32.0252 TIMING: 526000 CPU: 1373.67, 0.00259654/step Wall: 1373.67, 0.00259654/step, 6.83322 hours remaining, 205.464844 MB of memory in use. ENERGY: 526000 679.8716 1854.1306 1857.5145 102.6344 -212820.5148 18081.3975 0.0000 0.0000 34442.9073 -155802.0589 298.1749 -190244.9663 -155719.9415 298.7571 8.7285 42.1563 560674.3807 6.2734 6.2736 PRESSURE: 527000 1.39626 -52.6235 67.9552 -52.6223 -45.5268 -115.708 67.9553 -115.708 -78.7864 GPRESSURE: 527000 77.812 22.2397 -32.4766 -39.9419 11.6069 -109.387 116.672 -162.32 -109.773 PRESSAVG: 527000 4.40155 -9.45168 -5.63359 -9.45167 -3.23118 -12.979 -5.63359 -12.9789 -2.73675 GPRESSAVG: 527000 4.37845 -9.70001 -5.38936 -9.7481 -3.04248 -13.0303 -5.41672 -12.8059 -2.92702 TIMING: 527000 CPU: 1376.25, 0.00257879/step Wall: 1376.25, 0.00257879/step, 6.7858 hours remaining, 205.464844 MB of memory in use. ENERGY: 527000 620.1860 1825.0159 1860.2154 105.5837 -212900.2368 17995.9610 0.0000 0.0000 34380.5577 -156112.7171 297.6351 -190493.2748 -156019.1430 298.7960 -40.9723 -6.7846 561308.1545 -0.5221 -0.5303 PRESSURE: 528000 157.722 114.607 41.0898 114.607 88.8515 -71.6324 41.0899 -71.6299 -49.8284 GPRESSURE: 528000 230.039 129.953 72.7036 142.737 145.343 -159.885 58.6235 48.3875 -76.1227 PRESSAVG: 528000 -14.7868 -6.51924 -16.3132 -6.51922 51.1892 -21.6273 -16.3131 -21.6273 -31.5728 GPRESSAVG: 528000 -14.7929 -6.75882 -16.5852 -6.25463 51.3503 -21.8954 -16.1802 -21.3664 -31.6749 TIMING: 528000 CPU: 1378.84, 0.00259215/step Wall: 1378.84, 0.00259215/step, 6.82023 hours remaining, 205.464844 MB of memory in use. ENERGY: 528000 625.7588 1823.9008 1882.1335 95.9086 -213296.7733 18424.3018 0.0000 0.0000 34187.0207 -156257.7490 295.9597 -190444.7697 -156166.5275 298.0629 65.5816 99.7533 561713.8464 1.6099 1.6275 LDB: ============= START OF LOAD BALANCING ============== 1382.87 LDB: ============== END OF LOAD BALANCING =============== 1382.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1382.87 LDB: ============= START OF LOAD BALANCING ============== 1383.13 LDB: Largest compute 5797 load 0.024898 is 20.8% of average load 0.119431 LDB: Average compute 0.001361 is 1.1% of average load 0.119431 LDB: TIME 1383.14 LOAD: AVG 0.119431 MAX 0.18022 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.234 MB LDB: TIME 1383.14 LOAD: AVG 0.119431 MAX 0.18022 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.492 MB LDB: TIME 1383.14 LOAD: AVG 0.119431 MAX 0.18022 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1383.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1383.14 PRESSURE: 529000 74.5016 54.1878 -92.681 54.1874 -1.57439 -100.318 -92.6815 -100.318 -285.936 GPRESSURE: 529000 116.97 -7.59257 -116.151 111.649 32.1374 -147.002 -108.368 4.83067 -267.84 PRESSAVG: 529000 11.0922 -3.8134 -1.55035 -3.81345 12.3108 6.68545 -1.55032 6.68544 -8.96491 GPRESSAVG: 529000 10.9696 -3.75834 -1.09621 -3.69587 11.9631 6.79887 -1.51024 6.64881 -8.74721 TIMING: 529000 CPU: 1381.46, 0.00261913/step Wall: 1381.46, 0.00261913/step, 6.8905 hours remaining, 205.011719 MB of memory in use. ENERGY: 529000 637.3418 1889.3375 1842.0449 105.9392 -213151.5069 18201.1366 0.0000 0.0000 34584.5357 -155891.1713 299.4010 -190475.7070 -155790.9017 298.4527 -71.0031 -39.5776 561953.2084 4.8127 4.7285 PRESSURE: 530000 58.83 29.9375 -176.726 29.9385 139.932 -133.727 -176.726 -133.728 -241.991 GPRESSURE: 530000 101.261 79.2798 -139.851 -0.817793 152.39 12.2541 -110.572 -181.847 -209.129 PRESSAVG: 530000 -3.16818 33.0426 17.772 33.0426 56.3308 17.542 17.772 17.542 -43.6992 GPRESSAVG: 530000 -3.33945 32.8397 17.6917 32.8591 56.561 17.3912 18.1274 17.695 -43.6245 TIMING: 530000 CPU: 1384.07, 0.0026047/step Wall: 1384.07, 0.0026047/step, 6.85182 hours remaining, 205.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530000 650.2376 1897.1592 1887.8988 105.9997 -213001.7202 18290.1686 0.0000 0.0000 34685.9194 -155484.3369 300.2787 -190170.2563 -155385.8893 299.4161 -14.4096 14.8408 563439.4067 3.1545 3.1990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 530000 WRITING COORDINATES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 531000 -142.726 88.0872 7.57383 88.0865 -48.4406 11.0489 7.57365 11.0491 101.357 GPRESSURE: 531000 -119.389 91.8107 -16.891 -8.62834 -12.1211 -14.2297 26.2074 26.7423 137.485 PRESSAVG: 531000 3.32637 42.9626 -11.4772 42.9626 -28.101 -9.44697 -11.4771 -9.44695 15.8269 GPRESSAVG: 531000 3.40342 43.2999 -11.8544 42.6618 -28.0892 -9.43918 -11.6935 -9.37401 15.6615 TIMING: 531000 CPU: 1386.68, 0.00260811/step Wall: 1386.68, 0.00260811/step, 6.86006 hours remaining, 205.136719 MB of memory in use. ENERGY: 531000 630.0239 1890.0400 1878.3822 116.5653 -213005.5530 18287.2943 0.0000 0.0000 34655.1171 -155548.1302 300.0120 -190203.2473 -155453.1450 299.9964 -29.9365 1.9918 564119.0140 -2.9826 -3.0081 PRESSURE: 532000 60.8445 -148.797 79.1489 -148.798 -32.2857 -100.967 79.1489 -100.968 -177.631 GPRESSURE: 532000 99.6899 -141.176 55.4706 -182.921 -7.37731 -135.029 47.1323 -41.8902 -149.627 PRESSAVG: 532000 19.2875 18.8145 -8.66669 18.8145 -18.8805 -1.40991 -8.6667 -1.40992 3.30526 GPRESSAVG: 532000 19.4552 18.9936 -8.17708 19.2496 -18.9078 -1.769 -9.15357 -1.73854 3.23349 TIMING: 532000 CPU: 1389.25, 0.00257329/step Wall: 1389.25, 0.00257329/step, 6.76776 hours remaining, 205.136719 MB of memory in use. ENERGY: 532000 645.2776 1907.3192 1857.5099 109.8852 -212708.2303 18123.3086 0.0000 0.0000 34431.0570 -155633.8727 298.0723 -190064.9297 -155536.0374 299.6060 -49.6909 -19.1047 562577.1144 1.2374 1.2603 LDB: ============= START OF LOAD BALANCING ============== 1393.28 LDB: ============== END OF LOAD BALANCING =============== 1393.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1393.28 LDB: ============= START OF LOAD BALANCING ============== 1393.53 LDB: Largest compute 5797 load 0.024064 is 20.2% of average load 0.119397 LDB: Average compute 0.001355 is 1.1% of average load 0.119397 LDB: TIME 1393.54 LOAD: AVG 0.119397 MAX 0.176596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.582 MB LDB: TIME 1393.54 LOAD: AVG 0.119397 MAX 0.176596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: TIME 1393.54 LOAD: AVG 0.119397 MAX 0.176596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: ============== END OF LOAD BALANCING =============== 1393.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1393.55 PRESSURE: 533000 212.659 6.98668 197.421 6.98707 -21.3225 131.331 197.422 131.331 -225.768 GPRESSURE: 533000 234.527 57.2718 297.962 -1.54668 -38.7239 161.038 148.777 93.2047 -121.379 PRESSAVG: 533000 -6.5714 -4.22094 23.793 -4.22094 29.1247 -8.44126 23.793 -8.44126 -1.83779 GPRESSAVG: 533000 -6.62658 -4.02368 23.9111 -4.42161 29.0789 -8.10959 24.0581 -8.47505 -1.77668 TIMING: 533000 CPU: 1391.85, 0.00259807/step Wall: 1391.85, 0.00259807/step, 6.83219 hours remaining, 204.441406 MB of memory in use. ENERGY: 533000 624.2543 1935.5413 1867.8401 103.9230 -212734.4657 18015.5611 0.0000 0.0000 34450.5812 -155736.7648 298.2413 -190187.3460 -155643.2633 299.3312 -11.4772 24.8077 562660.0587 6.9052 6.8919 PRESSURE: 534000 -96.1448 95.958 88.327 95.9577 19.3524 157.329 88.3266 157.328 -202.426 GPRESSURE: 534000 -134.486 30.3256 59.7394 125.368 89.88 139.07 132.165 209.913 -140.604 PRESSAVG: 534000 -15.5945 18.5007 -10.6874 18.5008 34.4075 16.6521 -10.6874 16.6521 -27.2051 GPRESSAVG: 534000 -16.1498 18.5414 -11.1108 18.4771 34.6773 16.8549 -10.6049 16.7535 -27.0006 TIMING: 534000 CPU: 1394.43, 0.00257939/step Wall: 1394.43, 0.00257939/step, 6.78237 hours remaining, 204.441406 MB of memory in use. ENERGY: 534000 666.4226 1838.0161 1863.4217 112.6132 -213088.8503 18188.1900 0.0000 0.0000 34590.9662 -155829.2206 299.4567 -190420.1868 -155733.5773 298.8851 -93.0729 -61.7367 561487.2584 -2.7974 -2.8243 PRESSURE: 535000 13.8937 -50.1558 87.1254 -50.1544 -238.437 4.5783 87.1257 4.5775 -44.6412 GPRESSURE: 535000 34.3187 -148.93 109.578 3.97215 -219.598 -22.0125 62.7811 30.3826 12.7019 PRESSAVG: 535000 24.2204 -5.55616 9.18235 -5.55618 -18.6061 -27.0082 9.18234 -27.0083 -2.89158 GPRESSAVG: 535000 24.9496 -5.7915 9.15923 -5.49006 -19.0377 -27.1451 8.59032 -27.0494 -2.86972 TIMING: 535000 CPU: 1397.01, 0.00258891/step Wall: 1397.01, 0.00258891/step, 6.80667 hours remaining, 204.441406 MB of memory in use. ENERGY: 535000 636.3259 1875.8837 1845.9482 97.2395 -213201.2956 18069.5736 0.0000 0.0000 34542.0341 -156134.2906 299.0330 -190676.3246 -156041.5674 298.1350 -89.7281 -57.5260 561789.1921 0.9076 1.0140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 535000 WRITING COORDINATES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 536000 -25.1927 -65.8886 142.497 -65.8886 108.91 165.745 142.497 165.746 -67.468 GPRESSURE: 536000 12.6099 -76.7906 49.3373 -125.85 142.211 166.008 219.757 98.4977 -54.5169 PRESSAVG: 536000 -6.64736 -20.3722 30.8762 -20.3722 -11.3193 -11.7235 30.8763 -11.7235 2.07647 GPRESSAVG: 536000 -6.90323 -20.4139 30.9529 -20.6458 -11.0698 -11.7027 31.4276 -12.0035 1.9883 TIMING: 536000 CPU: 1399.68, 0.00266113/step Wall: 1399.68, 0.00266113/step, 6.99582 hours remaining, 204.441406 MB of memory in use. ENERGY: 536000 640.7119 1890.8067 1840.7691 105.4192 -212961.0172 18099.8298 0.0000 0.0000 34576.5777 -155806.9028 299.3321 -190383.4805 -155707.3464 298.7173 5.4164 33.4348 561025.3316 -5.2967 -5.3282 LDB: ============= START OF LOAD BALANCING ============== 1403.7 LDB: ============== END OF LOAD BALANCING =============== 1403.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1403.71 LDB: ============= START OF LOAD BALANCING ============== 1403.97 LDB: Largest compute 5797 load 0.023316 is 19.5% of average load 0.119418 LDB: Average compute 0.001355 is 1.1% of average load 0.119418 LDB: TIME 1403.97 LOAD: AVG 0.119418 MAX 0.175351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.984 MB LDB: TIME 1403.97 LOAD: AVG 0.119418 MAX 0.175351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.984 MB LDB: TIME 1403.97 LOAD: AVG 0.119418 MAX 0.175351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.984 MB LDB: ============== END OF LOAD BALANCING =============== 1403.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1403.98 PRESSURE: 537000 -272.613 105.123 42.4579 105.122 -121.134 -85.5414 42.4586 -85.5417 -265.829 GPRESSURE: 537000 -213.75 18.04 24.8984 140.523 -88.24 -113.776 45.6855 -43.9992 -265.163 PRESSAVG: 537000 -26.2566 4.85084 -12.3048 4.85085 2.404 -10.1653 -12.3048 -10.1654 15.3144 GPRESSAVG: 537000 -26.5761 4.68207 -12.6319 5.03711 2.5163 -10.537 -12.3056 -9.91824 15.2959 TIMING: 537000 CPU: 1402.28, 0.00259929/step Wall: 1402.28, 0.00259929/step, 6.83253 hours remaining, 205.398438 MB of memory in use. ENERGY: 537000 657.5568 1888.3768 1856.8236 117.3913 -212518.9278 17704.3746 0.0000 0.0000 34574.8261 -155719.5786 299.3169 -190294.4047 -155625.4118 298.6085 -219.8587 -189.0510 563401.2979 -2.8461 -2.9213 PRESSURE: 538000 -194.791 -5.58981 27.386 -5.5888 -60.3783 -60.1465 27.3852 -60.148 -133.245 GPRESSURE: 538000 -181.957 -51.969 11.3666 8.90347 18.3084 -119.549 -103.226 15.9473 -122.317 PRESSAVG: 538000 -3.9683 -39.3286 -5.46449 -39.3286 -10.4461 0.693262 -5.46454 0.693207 6.08246 GPRESSAVG: 538000 -3.84184 -39.2319 -5.14146 -39.1681 -10.5641 0.660555 -5.66676 0.458018 6.00885 TIMING: 538000 CPU: 1404.86, 0.00258177/step Wall: 1404.86, 0.00258177/step, 6.78576 hours remaining, 205.601562 MB of memory in use. ENERGY: 538000 660.9822 1851.2440 1846.8659 116.0996 -212671.1176 18107.9351 0.0000 0.0000 34421.5362 -155666.4546 297.9899 -190087.9908 -155570.9419 299.2235 -129.4714 -95.3221 561493.5159 -2.7773 -2.7990 PRESSURE: 539000 -117.564 -40.7574 2.8418 -40.7587 -286.97 101.574 2.84125 101.574 2.31333 GPRESSURE: 539000 -39.0815 -28.7545 34.0678 -78.5752 -287.595 97.6573 -65.0996 173.765 15.2784 PRESSAVG: 539000 -36.7868 -11.3045 10.8744 -11.3044 45.8265 23.3247 10.8744 23.3247 -9.72955 GPRESSAVG: 539000 -36.6023 -11.5646 11.012 -11.4578 45.8567 23.3975 10.9506 23.2192 -9.9834 TIMING: 539000 CPU: 1407.44, 0.00257827/step Wall: 1407.44, 0.00257827/step, 6.77585 hours remaining, 205.601562 MB of memory in use. ENERGY: 539000 642.6090 1865.7841 1832.8119 102.4467 -213222.3096 18158.9276 0.0000 0.0000 34560.3096 -156059.4206 299.1913 -190619.7302 -155961.1505 298.6688 -134.0734 -103.7994 562938.9387 -0.2299 -0.2430 PRESSURE: 540000 -89.215 -46.0722 -5.93201 -46.0723 -29.0659 186.315 -5.93165 186.316 281.123 GPRESSURE: 540000 -54.8889 -74.5295 15.2267 -11.2026 25.7653 228.447 35.8298 124.249 286.386 PRESSAVG: 540000 -16.0503 5.54317 10.1391 5.54319 2.59316 18.5256 10.1391 18.5255 21.2358 GPRESSAVG: 540000 -16.1502 5.47785 10.4232 5.62609 2.50445 18.5051 9.76109 18.8044 21.2351 TIMING: 540000 CPU: 1410.01, 0.00257929/step Wall: 1410.01, 0.00257929/step, 6.77779 hours remaining, 205.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540000 682.8355 1901.6191 1842.8882 95.5469 -213417.1008 18416.3222 0.0000 0.0000 34359.2987 -156118.5903 297.4511 -190477.8890 -156014.6652 298.2751 54.2807 85.7540 560747.0852 2.5929 2.5298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 540000 WRITING COORDINATES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1414.06 LDB: ============== END OF LOAD BALANCING =============== 1414.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1414.06 LDB: ============= START OF LOAD BALANCING ============== 1414.32 LDB: Largest compute 5797 load 0.023848 is 20.0% of average load 0.119430 LDB: Average compute 0.001357 is 1.1% of average load 0.119430 LDB: TIME 1414.32 LOAD: AVG 0.11943 MAX 0.176931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.672 MB LDB: TIME 1414.32 LOAD: AVG 0.11943 MAX 0.176931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.676 MB LDB: TIME 1414.32 LOAD: AVG 0.11943 MAX 0.176931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.676 MB LDB: ============== END OF LOAD BALANCING =============== 1414.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1414.33 PRESSURE: 541000 215.164 -136.286 62.0614 -136.285 -64.2644 -31.6859 62.0617 -31.6866 -105.824 GPRESSURE: 541000 264.684 -49.762 5.04374 -196.623 -45.6727 -12.3454 34.3769 -24.2222 -69.9587 PRESSAVG: 541000 43.8829 21.6179 14.4349 21.6179 -2.88028 10.028 14.4349 10.028 -36.6942 GPRESSAVG: 541000 43.9133 21.7136 14.2358 21.4958 -2.78264 9.92687 14.566 9.76893 -36.7039 TIMING: 541000 CPU: 1412.63, 0.00261542/step Wall: 1412.63, 0.00261542/step, 6.87203 hours remaining, 204.695312 MB of memory in use. ENERGY: 541000 610.1763 1839.7207 1844.7973 113.9324 -212910.0556 18180.9502 0.0000 0.0000 34464.8721 -155855.6066 298.3650 -190320.4786 -155762.9538 298.6180 15.0250 49.6843 562993.1212 1.4361 1.4756 PRESSURE: 542000 53.3211 78.7589 -16.5855 78.7594 -147.52 -208.826 -16.5855 -208.827 -46.4259 GPRESSURE: 542000 88.2931 130.417 51.586 43.9291 -153.441 -212.923 -53.6664 -309.176 29.7582 PRESSAVG: 542000 32.3512 -4.19731 -12.6278 -4.19731 0.409209 -45.1541 -12.6279 -45.1542 -39.6478 GPRESSAVG: 542000 32.2946 -3.90275 -12.561 -4.22498 0.47088 -45.3164 -12.5687 -45.0954 -39.7053 TIMING: 542000 CPU: 1415.21, 0.00258309/step Wall: 1415.21, 0.00258309/step, 6.78634 hours remaining, 204.695312 MB of memory in use. ENERGY: 542000 650.1946 1885.7341 1877.3059 108.8314 -213106.0445 18203.3601 0.0000 0.0000 34596.3684 -155784.2499 299.5034 -190380.6184 -155686.9444 299.1150 -46.8750 -11.7967 562760.3548 -2.2958 -2.3133 PRESSURE: 543000 -13.7236 68.0459 32.1645 68.0463 88.6054 165.337 32.1641 165.335 -58.6823 GPRESSURE: 543000 -8.59711 20.3496 -8.85588 7.6535 135.423 186.472 -9.49728 106.274 -19.0562 PRESSAVG: 543000 -22.518 4.00359 21.6806 4.00363 27.4266 -21.6755 21.6806 -21.6755 -16.7392 GPRESSAVG: 543000 -22.6012 3.82011 21.5597 4.1324 27.603 -21.3294 21.6616 -21.7526 -16.7447 TIMING: 543000 CPU: 1417.8, 0.00258258/step Wall: 1417.8, 0.00258258/step, 6.78431 hours remaining, 204.695312 MB of memory in use. ENERGY: 543000 664.8045 1867.0575 1860.8693 116.3346 -213772.3715 18403.7361 0.0000 0.0000 34533.3750 -156326.1946 298.9581 -190859.5695 -156217.8068 298.4645 5.3998 35.9234 560799.7451 -3.9435 -3.9143 PRESSURE: 544000 -152.267 -104.397 -23.0944 -104.398 294.825 -80.3849 -23.0955 -80.3838 -80.6884 GPRESSURE: 544000 -142.587 -88.9442 16.2958 -152.821 359.778 -86.9928 22.4133 -97.866 -70.7079 PRESSAVG: 544000 -11.238 28.0728 17.2461 28.0728 -1.59338 -37.8339 17.2461 -37.834 26.2707 GPRESSAVG: 544000 -11.1506 28.4873 17.4915 27.4903 -1.49833 -37.688 17.3279 -38.1102 26.1764 TIMING: 544000 CPU: 1420.38, 0.00258363/step Wall: 1420.38, 0.00258363/step, 6.78633 hours remaining, 204.695312 MB of memory in use. ENERGY: 544000 603.7105 1920.8305 1851.4513 111.7831 -213207.3749 18273.5112 0.0000 0.0000 34511.5388 -155934.5495 298.7690 -190446.0883 -155844.3436 297.9864 20.6232 48.8276 563207.4624 4.4798 4.5092 LDB: ============= START OF LOAD BALANCING ============== 1424.41 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1424.41 LDB: =============== DONE WITH MIGRATION ================ 1424.41 LDB: ============= START OF LOAD BALANCING ============== 1424.67 LDB: Largest compute 5797 load 0.023822 is 20.0% of average load 0.119305 LDB: Average compute 0.001356 is 1.1% of average load 0.119305 LDB: TIME 1424.67 LOAD: AVG 0.119305 MAX 0.177133 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.465 MB LDB: TIME 1424.67 LOAD: AVG 0.119305 MAX 0.177133 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: TIME 1424.67 LOAD: AVG 0.119305 MAX 0.177133 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: ============== END OF LOAD BALANCING =============== 1424.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1424.68 PRESSURE: 545000 322.222 104.745 33.011 104.745 98.2153 -136.729 33.0107 -136.73 337.18 GPRESSURE: 545000 333.105 99.8161 -11.8332 153.137 147.421 -130.729 -7.52861 -95.9626 380.37 PRESSAVG: 545000 -4.50844 -31.721 -4.1873 -31.721 28.188 -2.69141 -4.18733 -2.69136 -16.5208 GPRESSAVG: 545000 -4.32411 -32.3959 -4.11375 -31.8545 27.8535 -3.1459 -4.1066 -2.53247 -16.4778 TIMING: 545000 CPU: 1422.98, 0.00260483/step Wall: 1422.98, 0.00260483/step, 6.84129 hours remaining, 206.296875 MB of memory in use. ENERGY: 545000 630.2680 1889.6928 1842.6933 98.2157 -213373.7219 18525.3440 0.0000 0.0000 34670.4844 -155717.0237 300.1450 -190387.5081 -155620.5434 299.0233 252.5389 286.9654 560857.7500 2.3863 2.3505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 545000 WRITING COORDINATES TO RESTART FILE AT STEP 545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 546000 150.026 -19.3753 8.99173 -19.375 -139.605 -51.8469 8.99242 -51.8492 -216.565 GPRESSURE: 546000 193.885 -120.566 0.542833 42.6874 -143.681 -2.65208 11.6175 -38.9992 -148.02 PRESSAVG: 546000 31.3677 -27.6553 11.6063 -27.6553 -6.174 -34.9712 11.6063 -34.9713 -1.28942 GPRESSAVG: 546000 31.2274 -27.718 11.4144 -26.7862 -5.99556 -34.704 11.0749 -34.7141 -1.37452 TIMING: 546000 CPU: 1425.58, 0.00259914/step Wall: 1425.58, 0.00259914/step, 6.82563 hours remaining, 206.296875 MB of memory in use. ENERGY: 546000 673.0175 1884.9115 1846.6013 106.3008 -213088.8533 18194.3313 0.0000 0.0000 34649.2826 -155734.4084 299.9615 -190383.6910 -155631.7625 300.0025 -68.7145 -32.6055 561607.4848 7.9681 7.9524 PRESSURE: 547000 -147.3 -239.816 -3.4488 -239.816 29.6101 9.24741 -3.44879 9.24612 23.6207 GPRESSURE: 547000 -91.7779 -205.635 44.8399 -194.069 51.1613 -96.519 -56.4876 84.0464 48.1904 PRESSAVG: 547000 -2.65397 2.43965 13.5438 2.43961 20.7966 -6.15249 13.5438 -6.15251 0.129557 GPRESSAVG: 547000 -2.83979 2.39575 13.3803 2.56559 20.8171 -6.26042 14.1085 -6.5387 0.168756 TIMING: 547000 CPU: 1428.16, 0.00257833/step Wall: 1428.16, 0.00257833/step, 6.77027 hours remaining, 206.296875 MB of memory in use. ENERGY: 547000 637.2024 1903.6492 1836.8275 112.4741 -212936.4491 18070.8313 0.0000 0.0000 34527.7748 -155847.6897 298.9096 -190375.4645 -155760.1583 299.4345 -31.3564 2.5246 560617.9644 6.0907 6.0487 PRESSURE: 548000 -39.4094 195.612 102.98 195.613 -146.01 -54.8452 102.98 -54.8453 22.2343 GPRESSURE: 548000 -4.12034 206.476 198.462 157.257 -91.2098 -72.6017 87.3351 -43.8632 35.0258 PRESSAVG: 548000 13.7327 2.19357 2.84218 2.19353 -13.4085 -36.0575 2.84216 -36.0575 2.34595 GPRESSAVG: 548000 14.037 2.06939 3.13881 1.72341 -13.8849 -35.8919 2.85271 -35.9391 2.3355 TIMING: 548000 CPU: 1430.74, 0.00257636/step Wall: 1430.74, 0.00257636/step, 6.76438 hours remaining, 206.296875 MB of memory in use. ENERGY: 548000 629.5350 1905.4685 1852.2304 116.9156 -212488.2165 18009.9858 0.0000 0.0000 34390.6764 -155583.4049 297.7227 -189974.0812 -155486.5218 299.4204 -54.3951 -20.1015 563262.9602 0.8900 0.8292 LDB: ============= START OF LOAD BALANCING ============== 1434.76 LDB: ============== END OF LOAD BALANCING =============== 1434.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1434.76 LDB: ============= START OF LOAD BALANCING ============== 1435.02 LDB: Largest compute 5797 load 0.023763 is 19.9% of average load 0.119360 LDB: Average compute 0.001351 is 1.1% of average load 0.119360 LDB: TIME 1435.03 LOAD: AVG 0.11936 MAX 0.177502 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.184 MB LDB: TIME 1435.03 LOAD: AVG 0.11936 MAX 0.177502 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.262 MB LDB: TIME 1435.03 LOAD: AVG 0.11936 MAX 0.177502 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1435.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1435.03 PRESSURE: 549000 -151.629 33.2668 -45.6409 33.2655 -280.475 -24.3907 -45.6411 -24.3908 -130.666 GPRESSURE: 549000 -81.8196 24.3152 -14.2487 108.596 -278.431 -112.525 -102.1 26.8209 -109.506 PRESSAVG: 549000 -13.6059 12.3494 2.95645 12.3494 8.84339 13.8716 2.95644 13.8716 -7.16042 GPRESSAVG: 549000 -13.9486 12.2743 2.40229 12.4765 8.77152 13.7271 3.0798 13.784 -6.87614 TIMING: 549000 CPU: 1433.34, 0.0025984/step Wall: 1433.34, 0.0025984/step, 6.82151 hours remaining, 204.750000 MB of memory in use. ENERGY: 549000 656.2147 1864.1748 1832.5382 106.3776 -212794.2331 18170.7463 0.0000 0.0000 34535.2914 -155628.8902 298.9747 -190164.1816 -155528.1012 298.9848 -187.5898 -156.5856 565992.2090 -3.9743 -4.0177 PRESSURE: 550000 -76.4871 -65.379 45.7106 -65.3795 29.9221 -89.0548 45.7101 -89.0539 -252.655 GPRESSURE: 550000 -54.5142 -75.2329 43.6942 -30.8331 42.4319 4.17585 93.2587 -57.8603 -206.594 PRESSAVG: 550000 -18.619 8.63498 -19.972 8.63492 -19.0622 5.39548 -19.972 5.3955 33.727 GPRESSAVG: 550000 -18.5355 8.8615 -19.8025 8.92827 -19.1002 5.42331 -20.2807 5.5358 33.6476 TIMING: 550000 CPU: 1435.92, 0.00258073/step Wall: 1435.92, 0.00258073/step, 6.77441 hours remaining, 204.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550000 670.5821 1925.0486 1831.1163 109.3020 -213034.8724 18133.6574 0.0000 0.0000 34534.2519 -155830.9139 298.9657 -190365.1658 -155731.5846 299.2044 -99.7401 -72.8920 564456.8274 -1.3180 -1.3294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 550000 WRITING COORDINATES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 551000 -273.144 -47.1632 16.2151 -47.163 -40.7594 19.3889 16.2152 19.3897 -138.265 GPRESSURE: 551000 -240.909 -49.2536 7.33336 -53.2447 35.1828 19.5437 11.007 -46.495 -149.938 PRESSAVG: 551000 -25.5266 17.0328 0.836947 17.0328 15.7248 -31.2668 0.836922 -31.2668 17.9147 GPRESSAVG: 551000 -25.1797 16.537 0.742561 17.2369 15.4427 -31.1702 1.22858 -31.5472 17.7143 TIMING: 551000 CPU: 1438.62, 0.0027057/step Wall: 1438.62, 0.0027057/step, 7.10171 hours remaining, 204.953125 MB of memory in use. ENERGY: 551000 627.8932 1905.6479 1821.4906 110.4562 -212616.1779 17856.8639 0.0000 0.0000 34305.7716 -155988.0544 296.9877 -190293.8260 -155897.3129 298.7979 -150.7228 -118.5547 560647.3154 2.7043 2.6591 PRESSURE: 552000 327.825 -143.238 11.395 -143.238 -159.919 188.13 11.3941 188.13 -123.831 GPRESSURE: 552000 374.436 -42.4801 -95.3881 -213.033 -144.398 166.97 39.9743 108.543 -95.7039 PRESSAVG: 552000 -10.4811 4.16434 6.92099 4.16434 6.38549 23.0323 6.92098 23.0323 20.4334 GPRESSAVG: 552000 -10.62 4.61632 7.22953 4.36601 6.56685 23.3081 6.91003 23.0409 20.3783 TIMING: 552000 CPU: 1441.22, 0.00259236/step Wall: 1441.22, 0.00259236/step, 6.80351 hours remaining, 204.953125 MB of memory in use. ENERGY: 552000 656.8039 1904.7662 1820.9345 104.5812 -213263.2446 18236.8298 0.0000 0.0000 34716.7774 -155822.5516 300.5458 -190539.3291 -155734.3318 299.0468 14.6918 44.7779 561604.4074 5.4459 5.4417 LDB: ============= START OF LOAD BALANCING ============== 1445.24 LDB: ============== END OF LOAD BALANCING =============== 1445.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1445.24 LDB: ============= START OF LOAD BALANCING ============== 1445.51 LDB: Largest compute 5797 load 0.024278 is 20.3% of average load 0.119316 LDB: Average compute 0.001352 is 1.1% of average load 0.119316 LDB: TIME 1445.51 LOAD: AVG 0.119316 MAX 0.177842 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.105 MB LDB: TIME 1445.51 LOAD: AVG 0.119316 MAX 0.177842 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.215 MB LDB: TIME 1445.51 LOAD: AVG 0.119316 MAX 0.177842 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.215 MB LDB: ============== END OF LOAD BALANCING =============== 1445.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1445.52 PRESSURE: 553000 92.7567 46.7291 -72.3853 46.7301 -288.4 -119.435 -72.3867 -119.435 94.2658 GPRESSURE: 553000 157.831 49.5342 -88.44 77.2114 -257.904 -24.535 -104.935 -134.934 96.7665 PRESSAVG: 553000 -9.38283 0.997895 -0.710866 0.997871 -5.40491 -8.45365 -0.710875 -8.45372 13.1267 GPRESSAVG: 553000 -9.48953 0.493341 -0.324927 0.883412 -5.51467 -8.78656 -0.987594 -7.92454 13.2794 TIMING: 553000 CPU: 1443.82, 0.00260213/step Wall: 1443.82, 0.00260213/step, 6.82843 hours remaining, 203.980469 MB of memory in use. ENERGY: 553000 658.3679 1884.2830 1843.9756 94.1839 -212786.8934 17961.1238 0.0000 0.0000 34600.8040 -155744.1552 299.5418 -190344.9592 -155648.1174 298.9369 -33.7925 -1.1021 560105.2884 -0.5537 -0.5749 PRESSURE: 554000 -2.81055 -171.701 52.8833 -171.7 -321.321 -90.5284 52.8821 -90.5289 -59.8056 GPRESSURE: 554000 16.6765 -14.7639 -38.9998 -217.108 -285.311 -167.782 134.599 -17.5728 -33.7003 PRESSAVG: 554000 23.4288 13.9079 -9.96591 13.9079 -13.0638 17.7717 -9.96588 17.7717 -1.74964 GPRESSAVG: 554000 23.7689 14.3965 -10.2765 13.4121 -13.0403 17.8644 -10.1451 17.5072 -1.78673 TIMING: 554000 CPU: 1446.39, 0.00257418/step Wall: 1446.39, 0.00257418/step, 6.75437 hours remaining, 203.980469 MB of memory in use. ENERGY: 554000 605.3512 1907.3081 1833.1543 97.6028 -212716.2028 17838.9326 0.0000 0.0000 34705.4799 -155728.3739 300.4480 -190433.8538 -155637.4583 298.9853 -127.9790 -100.7783 561576.8568 2.8718 2.9806 PRESSURE: 555000 -208.957 30.3338 -46.0437 30.3325 -116.691 36.2404 -46.044 36.24 -80.189 GPRESSURE: 555000 -150.164 68.6257 5.10852 95.6959 -133.27 -14.628 -98.7657 66.8678 -22.0268 PRESSAVG: 555000 8.63885 -16.318 -1.63062 -16.318 1.55896 -3.44812 -1.63064 -3.44814 -12.4906 GPRESSAVG: 555000 8.63845 -16.642 -1.67944 -15.7522 1.85353 -3.73067 -1.33244 -3.30046 -12.5494 TIMING: 555000 CPU: 1448.97, 0.00257803/step Wall: 1448.97, 0.00257803/step, 6.76375 hours remaining, 203.980469 MB of memory in use. ENERGY: 555000 656.3521 1907.4164 1841.2590 97.4621 -212895.5283 18083.5135 0.0000 0.0000 34594.3764 -155715.1488 299.4862 -190309.5252 -155622.7310 298.9139 -135.2789 -101.8200 563249.5773 -0.7643 -0.6858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 555000 WRITING VELOCITIES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 555000 WRITING COORDINATES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 556000 107.614 54.2076 95.1083 54.2072 -240.782 47.2721 95.1085 47.2723 -139.039 GPRESSURE: 556000 135.451 27.9099 132.698 51.1021 -235.098 65.7053 32.1169 103.446 -82.6455 PRESSAVG: 556000 27.454 -23.4851 -4.49328 -23.4851 20.9687 -2.69076 -4.49329 -2.69073 -36.4607 GPRESSAVG: 556000 27.5008 -23.9 -4.61356 -23.7085 20.9094 -2.15584 -4.44653 -3.16258 -36.2699 TIMING: 556000 CPU: 1451.58, 0.00261254/step Wall: 1451.58, 0.00261254/step, 6.85355 hours remaining, 203.980469 MB of memory in use. ENERGY: 556000 634.1888 1900.5710 1851.3310 114.2579 -212986.6046 17991.7897 0.0000 0.0000 34628.8441 -155865.6221 299.7846 -190494.4662 -155766.3519 299.2121 -90.7359 -60.7640 560381.2444 3.9873 4.0468 LDB: ============= START OF LOAD BALANCING ============== 1455.61 LDB: ============== END OF LOAD BALANCING =============== 1455.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1455.61 LDB: ============= START OF LOAD BALANCING ============== 1455.87 LDB: Largest compute 5797 load 0.023653 is 19.8% of average load 0.119327 LDB: Average compute 0.001351 is 1.1% of average load 0.119327 LDB: TIME 1455.87 LOAD: AVG 0.119327 MAX 0.178377 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.523 MB LDB: TIME 1455.87 LOAD: AVG 0.119327 MAX 0.178377 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.59 MB LDB: TIME 1455.87 LOAD: AVG 0.119327 MAX 0.178377 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.59 MB LDB: ============== END OF LOAD BALANCING =============== 1455.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1455.88 PRESSURE: 557000 -62.6648 1.21647 -6.63563 1.21583 -181.968 -4.54993 -6.63687 -4.54978 -281.428 GPRESSURE: 557000 -62.5846 -6.53337 -0.635295 19.1364 -105.12 -7.82255 -30.4202 -10.1648 -252.89 PRESSAVG: 557000 5.69366 6.9004 -20.6941 6.90041 15.1685 23.7829 -20.6941 23.7828 -6.4094 GPRESSAVG: 557000 5.53141 7.12917 -20.7292 6.96034 15.1807 23.5029 -20.0009 23.7556 -6.20982 TIMING: 557000 CPU: 1454.2, 0.00261998/step Wall: 1454.2, 0.00261998/step, 6.87235 hours remaining, 204.753906 MB of memory in use. ENERGY: 557000 629.8817 1897.4599 1802.6872 102.5725 -212022.0715 17782.0293 0.0000 0.0000 34326.8368 -155480.6041 297.1701 -189807.4409 -155384.8555 299.5098 -175.3535 -140.1983 563036.8281 4.8176 4.8341 PRESSURE: 558000 -184.503 -4.7329 -58.9161 -4.73352 -126.001 164.238 -58.9155 164.237 201.919 GPRESSURE: 558000 -121.742 -4.07624 -68.7101 -2.20833 -109.063 95.933 -33.0283 177.611 224.121 PRESSAVG: 558000 -12.0058 10.6837 -22.8208 10.6836 40.0155 -2.52064 -22.8208 -2.52067 -2.70719 GPRESSAVG: 558000 -12.0163 10.6006 -22.4745 10.8619 40.1838 -2.56662 -23.339 -2.67381 -2.85269 TIMING: 558000 CPU: 1456.79, 0.00258583/step Wall: 1456.79, 0.00258583/step, 6.78207 hours remaining, 204.753906 MB of memory in use. ENERGY: 558000 611.4861 1914.2953 1837.2400 103.0919 -212101.7630 17895.5179 0.0000 0.0000 34834.9202 -154905.2115 301.5686 -189740.1318 -154804.2344 300.6515 -36.1950 -2.2281 564053.6465 8.4342 8.4383 PRESSURE: 559000 -37.2478 70.2945 38.4798 70.2943 -100.529 149.821 38.4803 149.823 -15.7455 GPRESSURE: 559000 -9.41081 73.8193 16.059 55.9853 -103.013 203.646 -19.9528 52.2889 42.5094 PRESSAVG: 559000 14.3467 4.47492 -46.9229 4.47496 0.205682 9.78294 -46.9229 9.7829 -7.11866 GPRESSAVG: 559000 14.4618 4.86114 -46.792 4.35499 -0.063364 9.97876 -46.4299 10.2145 -7.05579 TIMING: 559000 CPU: 1459.37, 0.0025781/step Wall: 1459.37, 0.0025781/step, 6.76107 hours remaining, 204.753906 MB of memory in use. ENERGY: 559000 655.2876 1867.3018 1850.4626 109.4596 -212896.1742 18336.2098 0.0000 0.0000 34562.3877 -155515.0651 299.2092 -190077.4527 -155418.6854 300.8751 -51.1739 -23.3049 564319.1665 2.4779 2.4475 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 560000 WRITING COORDINATES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 560000 56.9216 26.945 -150.245 26.9451 -182.635 -77.1655 -150.245 -77.1657 -59.2022 GPRESSURE: 560000 80.9634 5.57721 -122.498 -8.91527 -203.315 -12.7934 -152.278 -128.437 45.2075 PRESSAVG: 560000 21.1907 -16.0019 -29.9385 -16.002 -9.65239 20.1111 -29.9384 20.111 -15.3968 GPRESSAVG: 560000 21.351 -15.7475 -29.7049 -15.9424 -9.79755 19.9728 -30.162 19.809 -15.5461 TIMING: 560000 CPU: 1461.96, 0.0025967/step Wall: 1461.96, 0.0025967/step, 6.80912 hours remaining, 204.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560000 646.7838 1851.7898 1843.2918 112.0572 -212859.8721 18162.7933 0.0000 0.0000 34738.1677 -155504.9885 300.7310 -190243.1562 -155399.4622 299.8091 -61.6385 -25.7148 562659.3523 -1.2862 -1.3309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 560000 LDB: ============= START OF LOAD BALANCING ============== 1465.99 LDB: ============== END OF LOAD BALANCING =============== 1465.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1465.99 LDB: ============= START OF LOAD BALANCING ============== 1466.25 LDB: Largest compute 5797 load 0.024215 is 20.3% of average load 0.119394 LDB: Average compute 0.001359 is 1.1% of average load 0.119394 LDB: TIME 1466.25 LOAD: AVG 0.119394 MAX 0.175289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.207 MB LDB: TIME 1466.25 LOAD: AVG 0.119394 MAX 0.175289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.281 MB LDB: TIME 1466.26 LOAD: AVG 0.119394 MAX 0.175289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.281 MB LDB: ============== END OF LOAD BALANCING =============== 1466.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1466.26 PRESSURE: 561000 -134.005 -58.4717 96.1103 -58.4711 -308.743 165.071 96.1099 165.072 333.067 GPRESSURE: 561000 -121.943 -0.654664 13.2535 -125.065 -243.403 140.958 77.3929 133.041 355.382 PRESSAVG: 561000 -7.4396 19.0993 -4.72313 19.0993 -24.9566 -15.3836 -4.72313 -15.3835 8.86146 GPRESSAVG: 561000 -7.6946 18.6178 -5.32812 18.986 -24.85 -15.644 -4.46703 -15.3008 8.69735 TIMING: 561000 CPU: 1464.57, 0.00260344/step Wall: 1464.57, 0.00260344/step, 6.82607 hours remaining, 203.468750 MB of memory in use. ENERGY: 561000 600.7536 1906.6925 1864.8318 116.0595 -212637.4512 18128.5167 0.0000 0.0000 34771.1997 -155249.3974 301.0169 -190020.5971 -155158.6859 300.1783 -36.5605 -3.3211 562199.5362 -7.8449 -7.9491 PRESSURE: 562000 261.756 79.4767 -87.7871 79.4773 -36.8092 51.6541 -87.7872 51.6532 -44.1368 GPRESSURE: 562000 302.633 79.0642 -162.972 179.259 -5.82278 -7.00012 -7.68274 107.041 -11.2079 PRESSAVG: 562000 16.7561 35.9621 -15.4343 35.9621 5.55453 23.5024 -15.4343 23.5024 -10.6955 GPRESSAVG: 562000 16.6217 36.7212 -15.1299 35.808 5.39303 23.5921 -15.868 23.1777 -10.4279 TIMING: 562000 CPU: 1467.15, 0.00258161/step Wall: 1467.15, 0.00258161/step, 6.76813 hours remaining, 203.671875 MB of memory in use. ENERGY: 562000 662.1506 1885.2021 1864.7718 108.6456 -212746.4879 18152.7386 0.0000 0.0000 34598.4643 -155474.5148 299.5216 -190072.9791 -155379.4381 299.7576 60.2698 95.2009 560672.8745 3.8717 3.8623 PRESSURE: 563000 42.0521 38.6872 104.334 38.6877 -90.8907 180.908 104.334 180.909 33.2412 GPRESSURE: 563000 54.2734 88.1008 53.4531 33.2777 -33.6588 153.989 122.909 218.381 53.9891 PRESSAVG: 563000 32.3281 30.7887 23.9381 30.7886 -5.90339 -6.50933 23.9381 -6.5093 -17.7921 GPRESSAVG: 563000 32.1636 30.3961 23.7229 30.8751 -5.81107 -6.01074 24.1521 -6.37699 -17.6563 TIMING: 563000 CPU: 1469.74, 0.00258895/step Wall: 1469.74, 0.00258895/step, 6.78663 hours remaining, 203.671875 MB of memory in use. ENERGY: 563000 630.9878 1845.6369 1836.9989 120.6200 -212655.9630 18123.9489 0.0000 0.0000 34467.7326 -155630.0379 298.3898 -190097.7705 -155535.4286 299.6809 -5.1992 24.8679 562736.8820 2.8775 2.8987 PRESSURE: 564000 120.977 -19.7746 23.4924 -19.7749 2.78041 -80.1735 23.4918 -80.1739 -2.31507 GPRESSURE: 564000 166.043 -31.3889 -62.9677 -98.4928 10.8795 -94.0527 7.40047 -176.963 34.3957 PRESSAVG: 564000 3.61601 0.846739 -16.7091 0.846712 -30.9765 11.5019 -16.7091 11.5018 29.8872 GPRESSAVG: 564000 3.65917 0.742667 -16.5685 0.944831 -31.2164 11.3622 -17.0578 11.913 29.7155 TIMING: 564000 CPU: 1472.32, 0.00258055/step Wall: 1472.32, 0.00258056/step, 6.76392 hours remaining, 203.671875 MB of memory in use. ENERGY: 564000 629.0035 1937.3924 1841.1771 109.3543 -213038.7892 18229.3284 0.0000 0.0000 34632.4066 -155660.1270 299.8154 -190292.5336 -155564.3152 298.9950 40.4809 70.4392 561949.1403 0.8422 0.7194 LDB: ============= START OF LOAD BALANCING ============== 1476.34 LDB: ============== END OF LOAD BALANCING =============== 1476.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1476.34 LDB: ============= START OF LOAD BALANCING ============== 1476.6 LDB: Largest compute 5797 load 0.023447 is 19.6% of average load 0.119395 LDB: Average compute 0.001363 is 1.1% of average load 0.119395 LDB: TIME 1476.6 LOAD: AVG 0.119395 MAX 0.175251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.773 MB LDB: TIME 1476.6 LOAD: AVG 0.119395 MAX 0.175251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.988 MB LDB: TIME 1476.6 LOAD: AVG 0.119395 MAX 0.175251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.988 MB LDB: ============== END OF LOAD BALANCING =============== 1476.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1476.61 PRESSURE: 565000 -291.664 22.0087 156.86 22.0083 -372.114 -16.1307 156.861 -16.1305 -380.973 GPRESSURE: 565000 -246.711 9.22996 153.534 -25.0699 -323.724 -10.2134 146.042 -10.9357 -378.291 PRESSAVG: 565000 -6.87452 54.7731 2.63659 54.7731 -22.954 -13.8273 2.63659 -13.8273 42.2826 GPRESSAVG: 565000 -6.76581 54.9919 2.63842 54.863 -22.7511 -13.9169 2.78793 -13.8227 42.0569 TIMING: 565000 CPU: 1474.91, 0.00259456/step Wall: 1474.91, 0.00259456/step, 6.79992 hours remaining, 204.804688 MB of memory in use. ENERGY: 565000 668.7832 1878.3822 1830.3956 108.9948 -212305.5926 17686.5982 0.0000 0.0000 34390.2329 -155742.2056 297.7189 -190132.4386 -155640.7741 299.4461 -348.2501 -316.2419 562987.1879 4.1514 4.1800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 565000 WRITING COORDINATES TO RESTART FILE AT STEP 565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 566000 356.764 -26.0935 -84.5916 -26.0928 30.8683 -116.992 -84.5921 -116.991 224.567 GPRESSURE: 566000 368.265 -22.481 -63.6468 -48.2927 83.6978 -159.21 -100.125 -34.0572 265.669 PRESSAVG: 566000 27.3663 -21.7136 -18.9455 -21.7135 -59.8978 2.77475 -18.9455 2.77475 20.0103 GPRESSAVG: 566000 27.1771 -21.7687 -19.4172 -21.7493 -60.073 3.03169 -18.731 2.0599 20.3729 TIMING: 566000 CPU: 1477.59, 0.0026806/step Wall: 1477.59, 0.0026806/step, 7.02467 hours remaining, 204.804688 MB of memory in use. ENERGY: 566000 606.7002 1937.8704 1849.8737 111.3762 -213456.8466 18474.6325 0.0000 0.0000 34579.6781 -155896.7156 299.3589 -190476.3937 -155811.8518 298.6749 204.0665 239.2108 561208.6085 -4.1737 -4.1743 PRESSURE: 567000 236.555 30.3609 -104.039 30.3611 222.527 -94.9403 -104.039 -94.941 89.8895 GPRESSURE: 567000 266.143 -0.677175 -22.9316 -29.5907 266.567 -85.6345 -110.853 -46.8869 122.028 PRESSAVG: 567000 40.6528 7.83991 -4.94162 7.83991 -4.74847 -15.3538 -4.94162 -15.3538 -33.8191 GPRESSAVG: 567000 40.829 7.67152 -4.73305 7.60617 -4.72427 -15.5346 -4.62495 -14.9583 -34.0214 TIMING: 567000 CPU: 1480.17, 0.00257904/step Wall: 1480.17, 0.00257904/step, 6.75781 hours remaining, 204.804688 MB of memory in use. ENERGY: 567000 643.5018 1810.6699 1837.9972 104.4533 -213279.4580 18524.9741 0.0000 0.0000 34420.1345 -155937.7272 297.9777 -190357.8617 -155852.2512 299.0256 182.9905 218.2460 561489.7329 0.6951 0.6944 PRESSURE: 568000 -5.32398 -141.877 127.947 -141.877 -17.7101 -21.012 127.945 -21.0103 -22.7408 GPRESSURE: 568000 -6.65868 -90.7117 20.9879 -270.554 22.7912 111.199 68.4245 -90.0198 25.3612 PRESSAVG: 568000 5.59479 2.97919 -13.6269 2.97922 13.3828 13.4357 -13.6269 13.4357 -4.22217 GPRESSAVG: 568000 5.46955 2.9767 -13.3804 3.0739 13.6257 13.178 -13.989 13.5137 -4.58213 TIMING: 568000 CPU: 1482.76, 0.0025838/step Wall: 1482.76, 0.0025838/step, 6.76955 hours remaining, 204.804688 MB of memory in use. ENERGY: 568000 609.4149 1870.4259 1857.5771 104.9607 -213063.1688 18262.3364 0.0000 0.0000 34645.1647 -155713.2890 299.9259 -190358.4537 -155610.6878 298.9699 -15.2583 13.8312 562406.6409 4.9185 4.8377 LDB: ============= START OF LOAD BALANCING ============== 1486.78 LDB: ============== END OF LOAD BALANCING =============== 1486.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1486.79 LDB: ============= START OF LOAD BALANCING ============== 1487.05 LDB: Largest compute 5797 load 0.024009 is 20.1% of average load 0.119434 LDB: Average compute 0.001356 is 1.1% of average load 0.119434 LDB: TIME 1487.05 LOAD: AVG 0.119434 MAX 0.174302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.09 MB LDB: TIME 1487.05 LOAD: AVG 0.119434 MAX 0.174302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.09 MB LDB: TIME 1487.05 LOAD: AVG 0.119434 MAX 0.174302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.09 MB LDB: ============== END OF LOAD BALANCING =============== 1487.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1487.06 PRESSURE: 569000 -266.295 9.62147 16.9692 9.62158 -4.14476 134.475 16.968 134.477 118.529 GPRESSURE: 569000 -221.338 -15.4194 33.6081 31.853 -3.4435 39.9868 61.7095 248.344 184.274 PRESSAVG: 569000 -0.246016 10.5643 4.03631 10.5643 -14.5466 -20.404 4.03633 -20.404 10.547 GPRESSAVG: 569000 -0.542168 10.2215 3.92713 10.8532 -14.3889 -20.364 4.50924 -20.4627 10.4457 TIMING: 569000 CPU: 1485.36, 0.00260225/step Wall: 1485.36, 0.00260225/step, 6.81716 hours remaining, 204.742188 MB of memory in use. ENERGY: 569000 648.4149 1854.8224 1834.6276 99.6086 -212673.5314 18008.8026 0.0000 0.0000 34504.9965 -155722.2588 298.7124 -190227.2554 -155624.7288 298.8606 -50.6369 -13.5026 561036.9053 -1.4152 -1.4951 PRESSURE: 570000 -86.6253 -278.865 -0.0899237 -278.865 -253.544 -34.2433 -0.0915968 -34.2424 26.0068 GPRESSURE: 570000 27.8744 -250.604 77.4156 -314.689 -196.113 -79.8239 -45.2932 35.0189 -40.7041 PRESSAVG: 570000 1.59122 -12.6289 -4.25535 -12.6289 -1.93732 6.95569 -4.25534 6.95571 4.55991 GPRESSAVG: 570000 1.91898 -12.4109 -4.33551 -12.4627 -2.23453 7.03086 -4.2998 6.63111 4.40281 TIMING: 570000 CPU: 1487.95, 0.00259247/step Wall: 1487.95, 0.00259247/step, 6.79083 hours remaining, 204.742188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570000 627.0000 1854.2129 1834.0215 107.0229 -212609.7495 17990.0800 0.0000 0.0000 34691.4092 -155506.0030 300.3262 -190197.4123 -155410.9317 299.1843 -104.7208 -69.6477 562759.4377 1.4046 1.3624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 570000 WRITING COORDINATES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 571000 -190.156 -66.8181 87.9489 -66.8177 -445.032 -67.6881 87.9486 -67.6872 -39.666 GPRESSURE: 571000 -176.507 -110.65 63.1802 -90.5552 -342.852 -41.3619 119.738 -47.9523 -66.1967 PRESSAVG: 571000 4.47988 3.76986 9.52649 3.76983 -7.98783 -7.04128 9.52649 -7.0413 23.786 GPRESSAVG: 571000 4.1073 3.75636 9.18124 3.40309 -7.925 -7.25008 9.73069 -6.39705 23.728 TIMING: 571000 CPU: 1490.54, 0.00259056/step Wall: 1490.54, 0.00259056/step, 6.7851 hours remaining, 204.742188 MB of memory in use. ENERGY: 571000 664.8647 1857.9333 1846.1017 113.8301 -212185.4642 17822.4627 0.0000 0.0000 34569.6708 -155310.6010 299.2723 -189880.2718 -155212.3463 300.1633 -224.9517 -195.1854 563645.9850 6.7594 6.6368 PRESSURE: 572000 131.395 133.6 -48.3636 133.599 -278.521 -13.4519 -48.3635 -13.4523 -134.524 GPRESSURE: 572000 194.361 205.457 -83.7755 83.9579 -201.066 -15.2007 4.34587 -48.7641 -161.851 PRESSAVG: 572000 -2.52182 -19.5102 23.4189 -19.5102 -2.74667 -18.8311 23.4189 -18.8311 6.66983 GPRESSAVG: 572000 -2.35712 -19.2747 23.4786 -19.4742 -2.91248 -18.8169 23.6737 -19.2711 6.73203 TIMING: 572000 CPU: 1493.12, 0.00257837/step Wall: 1493.12, 0.00257837/step, 6.75246 hours remaining, 204.742188 MB of memory in use. ENERGY: 572000 649.0685 1945.2158 1856.4353 104.9956 -212932.9324 18148.3245 0.0000 0.0000 34612.4090 -155616.4836 299.6423 -190228.8926 -155522.1178 299.7573 -93.8834 -56.1852 563176.5271 0.4671 0.4875 LDB: ============= START OF LOAD BALANCING ============== 1497.14 LDB: ============== END OF LOAD BALANCING =============== 1497.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1497.14 LDB: ============= START OF LOAD BALANCING ============== 1497.4 LDB: Largest compute 5797 load 0.024532 is 20.5% of average load 0.119386 LDB: Average compute 0.001355 is 1.1% of average load 0.119386 LDB: TIME 1497.4 LOAD: AVG 0.119386 MAX 0.172489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.48 MB LDB: TIME 1497.4 LOAD: AVG 0.119386 MAX 0.172489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.551 MB LDB: TIME 1497.4 LOAD: AVG 0.119386 MAX 0.172489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.551 MB LDB: ============== END OF LOAD BALANCING =============== 1497.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1497.41 PRESSURE: 573000 -166.956 42.2462 120.566 42.2453 153.345 12.4176 120.565 12.4189 124.711 GPRESSURE: 573000 -174.623 76.8246 139.904 22.0721 166.204 29.041 27.3355 29.5654 223.925 PRESSAVG: 573000 -6.95544 6.99718 11.7069 6.99719 25.776 10.2533 11.7069 10.2532 -14.7654 GPRESSAVG: 573000 -7.1534 7.01837 11.8317 6.80189 25.8444 10.2078 11.369 10.4058 -14.5906 TIMING: 573000 CPU: 1495.7, 0.0025848/step Wall: 1495.7, 0.0025848/step, 6.7686 hours remaining, 205.261719 MB of memory in use. ENERGY: 573000 655.6510 1923.4819 1833.5622 109.8937 -213009.9963 18126.4043 0.0000 0.0000 34683.6585 -155677.3447 300.2591 -190361.0032 -155583.8068 299.3793 37.0333 71.8356 560731.1622 1.3517 1.3668 PRESSURE: 574000 -154.806 -117.884 13.1102 -117.885 75.2892 -57.6693 13.1098 -57.6705 121.45 GPRESSURE: 574000 -127.452 -127.705 43.1591 -112.713 113.238 -140.933 -98.404 21.2387 158.798 PRESSAVG: 574000 -20.1492 21.1763 -4.25079 21.1764 14.2037 -13.8625 -4.25081 -13.8625 15.6068 GPRESSAVG: 574000 -19.875 20.9049 -4.33832 21.051 14.1441 -13.6542 -4.39698 -13.9819 15.4647 TIMING: 574000 CPU: 1498.27, 0.00257099/step Wall: 1498.27, 0.00257099/step, 6.73171 hours remaining, 205.261719 MB of memory in use. ENERGY: 574000 613.5152 1885.7157 1869.8022 102.7601 -212863.9265 18165.1767 0.0000 0.0000 34421.6280 -155805.3287 297.9907 -190226.9567 -155710.2741 299.6441 13.9779 48.1950 560078.9013 3.2204 3.2446 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 575000 WRITING COORDINATES TO RESTART FILE AT STEP 575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 575000 -133.81 10.0678 -149.058 10.0661 -153.522 23.0623 -149.058 23.0637 -320.752 GPRESSURE: 575000 -155.813 30.8686 -203.809 -0.859596 -112.101 49.7072 -103.73 13.5293 -237.725 PRESSAVG: 575000 -6.18213 -4.52786 12.7706 -4.52785 20.8103 -2.5269 12.7706 -2.52691 -4.43618 GPRESSAVG: 575000 -5.96277 -4.57547 12.6711 -4.32652 20.7873 -2.22489 13.271 -2.89609 -4.51757 TIMING: 575000 CPU: 1500.88, 0.00260736/step Wall: 1500.88, 0.00260736/step, 6.82622 hours remaining, 205.261719 MB of memory in use. ENERGY: 575000 637.3447 1911.3481 1850.5473 104.7174 -212621.1436 17789.2829 0.0000 0.0000 34820.1563 -155507.7470 301.4408 -190327.9033 -155409.7374 299.7348 -202.6945 -168.5463 562247.8268 3.3973 3.4357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 575000 PRESSURE: 576000 -3.99439 32.6034 -4.88618 32.6032 -198.101 24.4835 -4.88631 24.4839 89.1377 GPRESSURE: 576000 14.673 112.043 35.9268 -44.5199 -130.733 -35.3032 -57.3579 -45.1754 108.54 PRESSAVG: 576000 22.8912 -9.4257 6.01519 -9.42568 11.1349 10.8374 6.01517 10.8374 -27.079 GPRESSAVG: 576000 22.6184 -9.04758 6.33149 -9.43381 11.3265 10.6076 5.88225 10.6365 -26.9425 TIMING: 576000 CPU: 1503.47, 0.0025885/step Wall: 1503.47, 0.0025885/step, 6.77611 hours remaining, 205.261719 MB of memory in use. ENERGY: 576000 611.9315 1889.2599 1855.5030 100.9025 -212787.9118 18015.9506 0.0000 0.0000 34927.0273 -155387.3369 302.3660 -190314.3642 -155285.1159 299.8257 -37.6526 -2.5068 561035.8024 2.3157 2.3341 LDB: ============= START OF LOAD BALANCING ============== 1507.5 LDB: ============== END OF LOAD BALANCING =============== 1507.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1507.5 LDB: ============= START OF LOAD BALANCING ============== 1507.76 LDB: Largest compute 5797 load 0.023803 is 19.9% of average load 0.119334 LDB: Average compute 0.001354 is 1.1% of average load 0.119334 LDB: TIME 1507.76 LOAD: AVG 0.119334 MAX 0.1759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.289 MB LDB: TIME 1507.76 LOAD: AVG 0.119334 MAX 0.1759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.492 MB LDB: TIME 1507.76 LOAD: AVG 0.119334 MAX 0.1759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1507.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1507.77 PRESSURE: 577000 -47.2487 19.4744 112.591 19.4739 -24.3491 82.2698 112.592 82.2706 14.1966 GPRESSURE: 577000 50.6643 45.8336 53.529 55.1771 25.0603 52.1004 121.218 22.8708 -28.7197 PRESSAVG: 577000 -12.3144 19.1561 -41.5402 19.1561 30.2081 -3.62206 -41.5402 -3.6221 -6.20871 GPRESSAVG: 577000 -12.5155 18.8004 -41.3807 19.2805 30.1857 -3.69931 -41.6548 -3.13574 -6.37963 TIMING: 577000 CPU: 1506.07, 0.0026029/step Wall: 1506.07, 0.0026029/step, 6.81308 hours remaining, 203.527344 MB of memory in use. ENERGY: 577000 671.7100 1920.3043 1818.0431 97.0298 -212497.0847 18163.8854 0.0000 0.0000 34575.1267 -155250.9853 299.3195 -189826.1121 -155157.7663 300.2882 -19.1337 15.6683 563102.1470 3.8950 3.7635 PRESSURE: 578000 -125.796 -71.5323 45.6345 -71.5325 -359.432 -24.8325 45.6343 -24.832 -239.696 GPRESSURE: 578000 -139.822 -33.2634 38.653 -70.0653 -320.6 -69.7238 42.6637 -104.781 -163.768 PRESSAVG: 578000 17.9001 12.6936 5.02528 12.6937 3.35289 -3.63611 5.02528 -3.63607 -3.31803 GPRESSAVG: 578000 17.7677 12.8502 4.61374 12.2233 3.55012 -3.61093 4.91568 -3.69932 -3.17377 TIMING: 578000 CPU: 1508.67, 0.00259345/step Wall: 1508.67, 0.00259345/step, 6.78765 hours remaining, 203.527344 MB of memory in use. ENERGY: 578000 663.9823 1887.6033 1817.3218 108.9048 -212604.3543 17967.5658 0.0000 0.0000 34523.3514 -155635.6249 298.8713 -190158.9764 -155534.1992 300.0608 -241.6414 -208.0635 564296.5300 5.9783 6.0480 PRESSURE: 579000 -107.67 70.439 -8.06674 70.4394 -10.8005 73.7788 -8.06657 73.7795 53.5501 GPRESSURE: 579000 -99.7307 109.062 -17.0886 69.5354 0.379125 57.311 -26.6013 72.318 137.078 PRESSAVG: 579000 -10.8208 24.7673 23.6339 24.7673 -2.46559 17.0278 23.6339 17.0278 -10.2355 GPRESSAVG: 579000 -10.7258 24.7201 23.8288 25.225 -2.47039 16.9317 23.8247 17.0071 -10.3268 TIMING: 579000 CPU: 1511.25, 0.00258075/step Wall: 1511.25, 0.00258075/step, 6.75367 hours remaining, 203.527344 MB of memory in use. ENERGY: 579000 621.1429 1863.4313 1860.4076 118.1241 -212664.2901 18079.4630 0.0000 0.0000 34602.6413 -155519.0798 299.5577 -190121.7211 -155421.4828 299.3765 -21.6400 12.5755 561559.9239 -7.8407 -7.8410 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 580000 WRITING COORDINATES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 580000 1.00988 -75.5466 179.809 -75.5476 57.768 129.474 179.809 129.473 147.429 GPRESSURE: 580000 42.9599 -53.5363 214.008 -99.488 91.3606 56.2689 249.316 159.072 169.896 PRESSAVG: 580000 -36.7315 0.028259 20.4096 0.0282477 20.2222 8.02336 20.4096 8.02333 26.3083 GPRESSAVG: 580000 -36.7784 -0.275758 20.289 0.705777 20.3118 8.02604 20.5936 8.24636 26.337 TIMING: 580000 CPU: 1513.93, 0.00268582/step Wall: 1513.93, 0.00268582/step, 7.02789 hours remaining, 203.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580000 654.0093 1862.5143 1826.6519 97.3136 -213414.0004 18327.8296 0.0000 0.0000 34865.4995 -155780.1821 301.8333 -190645.6816 -155683.7113 299.9571 68.7355 101.4056 561722.3690 3.2663 3.2901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 580000 LDB: ============= START OF LOAD BALANCING ============== 1517.96 LDB: ============== END OF LOAD BALANCING =============== 1517.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1517.96 LDB: ============= START OF LOAD BALANCING ============== 1518.22 LDB: Largest compute 5797 load 0.026540 is 22.2% of average load 0.119461 LDB: Average compute 0.001353 is 1.1% of average load 0.119461 LDB: TIME 1518.23 LOAD: AVG 0.119461 MAX 0.17785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.582 MB LDB: TIME 1518.23 LOAD: AVG 0.119461 MAX 0.17785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.785 MB LDB: TIME 1518.23 LOAD: AVG 0.119461 MAX 0.17785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.785 MB LDB: ============== END OF LOAD BALANCING =============== 1518.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1518.24 PRESSURE: 581000 -230.981 -56.8213 63.3041 -56.8204 173.963 -51.1823 63.304 -51.1817 -104.885 GPRESSURE: 581000 -219.713 -46.2597 124.01 -84.8698 122.121 14.757 72.4266 -84.7409 21.9957 PRESSAVG: 581000 -5.39625 -15.0203 13.347 -15.0203 -1.20886 13.332 13.347 13.332 18.0223 GPRESSAVG: 581000 -5.06658 -14.9564 13.8797 -15.3553 -1.17693 13.5221 12.8417 13.2374 17.9608 TIMING: 581000 CPU: 1516.54, 0.0026045/step Wall: 1516.54, 0.0026045/step, 6.8144 hours remaining, 204.800781 MB of memory in use. ENERGY: 581000 623.3053 1891.3104 1824.9739 103.5995 -212968.3349 18119.8827 0.0000 0.0000 34649.1031 -155756.1601 299.9599 -190405.2632 -155661.5864 299.2071 -53.9675 -25.1988 562876.8437 3.8057 3.9058 PRESSURE: 582000 202.323 -38.7485 -79.7902 -38.7482 -123.831 -80.5548 -79.7899 -80.5538 19.8343 GPRESSURE: 582000 221.254 -30.0734 -44.7281 -41.6891 -62.8898 -116.844 -84.6474 -34.8586 51.1898 PRESSAVG: 582000 -0.771506 -19.1094 -5.85705 -19.1094 -0.146876 -1.10038 -5.85706 -1.10036 -4.86218 GPRESSAVG: 582000 -0.746402 -18.6811 -5.79873 -19.2304 -0.138892 -1.36269 -5.73547 -0.952633 -4.90134 TIMING: 582000 CPU: 1519.12, 0.00258317/step Wall: 1519.12, 0.00258317/step, 6.75785 hours remaining, 205.003906 MB of memory in use. ENERGY: 582000 647.0808 1858.7792 1859.7854 115.8117 -213331.6327 18396.5349 0.0000 0.0000 34609.2844 -155844.3563 299.6152 -190453.6407 -155744.8813 298.7370 32.7753 69.8515 562106.4341 -1.9269 -1.9289 PRESSURE: 583000 41.3303 49.6007 16.3954 49.6004 -380.324 7.67842 16.395 7.67785 12.3664 GPRESSURE: 583000 75.6671 26.3574 14.8789 84.4225 -355.638 -67.9375 61.7942 23.1865 43.8191 PRESSAVG: 583000 33.5044 6.74449 17.5741 6.74451 -23.3639 5.16581 17.5741 5.16582 14.6246 GPRESSAVG: 583000 33.3134 6.91032 17.7261 6.7242 -23.4858 5.26795 17.4324 5.17056 14.7848 TIMING: 583000 CPU: 1521.7, 0.00258263/step Wall: 1521.7, 0.00258263/step, 6.75574 hours remaining, 205.003906 MB of memory in use. ENERGY: 583000 606.5898 1853.0786 1857.2894 114.7489 -212405.5765 17910.9661 0.0000 0.0000 34392.9588 -155669.9450 297.7425 -190062.9038 -155580.1132 298.6358 -108.8758 -78.7173 561507.8082 8.2550 8.2041 PRESSURE: 584000 -54.4889 -29.3041 -77.3529 -29.3038 -70.5079 15.8753 -77.353 15.8752 -130.54 GPRESSURE: 584000 1.4482 -32.7949 -41.8541 -9.93372 -79.1578 -17.917 -47.5139 22.1229 -76.6445 PRESSAVG: 584000 -16.2676 17.414 17.9952 17.4139 16.4651 32.8675 17.9952 32.8674 5.02298 GPRESSAVG: 584000 -16.1217 17.2931 17.6193 17.4664 16.4829 32.3825 18.3147 33.2064 4.98181 TIMING: 584000 CPU: 1524.28, 0.00257469/step Wall: 1524.28, 0.00257469/step, 6.73424 hours remaining, 205.003906 MB of memory in use. ENERGY: 584000 634.9673 1867.7512 1842.5782 103.7457 -212679.1197 18005.3994 0.0000 0.0000 34545.6917 -155678.9861 299.0647 -190224.6778 -155588.8818 299.1366 -85.1789 -51.4513 563203.6474 1.7402 1.7810 LDB: ============= START OF LOAD BALANCING ============== 1528.31 LDB: ============== END OF LOAD BALANCING =============== 1528.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1528.31 LDB: ============= START OF LOAD BALANCING ============== 1528.57 LDB: Largest compute 5797 load 0.025940 is 21.7% of average load 0.119455 LDB: Average compute 0.001353 is 1.1% of average load 0.119455 LDB: TIME 1528.57 LOAD: AVG 0.119455 MAX 0.174108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.996 MB LDB: TIME 1528.57 LOAD: AVG 0.119455 MAX 0.174108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205 MB LDB: TIME 1528.57 LOAD: AVG 0.119455 MAX 0.174108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205 MB LDB: ============== END OF LOAD BALANCING =============== 1528.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1528.58 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 585000 WRITING COORDINATES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 585000 -130.344 -15.4583 -43.003 -15.4585 59.7737 56.2108 -43.0022 56.2111 120.711 GPRESSURE: 585000 -133.674 -76.1873 60.2802 -35.1423 140.627 62.2433 -87.6361 7.81594 145.803 PRESSAVG: 585000 38.3685 -26.5458 -21.4628 -26.5458 7.07341 23.9864 -21.4628 23.9864 -41.2862 GPRESSAVG: 585000 38.5168 -26.4254 -21.2683 -26.6134 7.07186 23.4422 -21.5267 23.8394 -41.0962 TIMING: 585000 CPU: 1526.9, 0.00261738/step Wall: 1526.9, 0.00261738/step, 6.84518 hours remaining, 203.074219 MB of memory in use. ENERGY: 585000 596.5439 1876.1521 1818.7431 112.7387 -212766.2451 18097.6477 0.0000 0.0000 34419.1055 -155845.3140 297.9688 -190264.4195 -155758.2649 298.5197 16.7135 50.9186 561888.8404 1.3852 1.4975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 585000 PRESSURE: 586000 -18.2132 -62.0243 129.756 -62.0232 -91.434 81.5074 129.755 81.5077 -11.2503 GPRESSURE: 586000 22.7352 -54.7572 32.4305 -5.85688 -57.3184 -0.882526 156.384 94.3263 13.3023 PRESSAVG: 586000 -1.22251 -9.3058 -46.829 -9.30579 -8.10433 -8.27146 -46.829 -8.27142 19.0353 GPRESSAVG: 586000 -1.03319 -9.31292 -47.1494 -9.10377 -8.08507 -7.69206 -47.0195 -8.36141 18.7984 TIMING: 586000 CPU: 1529.49, 0.00259411/step Wall: 1529.49, 0.00259411/step, 6.78359 hours remaining, 203.074219 MB of memory in use. ENERGY: 586000 672.1057 1851.7532 1839.2086 97.9761 -212898.3856 18216.8934 0.0000 0.0000 34482.8297 -155737.6189 298.5205 -190220.4485 -155640.1589 298.7050 -40.2992 -7.0936 563411.0357 3.2362 3.2267 PRESSURE: 587000 -237.675 48.7705 -29.6802 48.771 -47.3585 120.701 -29.6798 120.702 -83.2912 GPRESSURE: 587000 -210.885 61.2304 80.5294 88.6182 -23.5487 122.962 -90.0622 191.037 -31.8701 PRESSAVG: 587000 -0.520619 -7.10271 -40.5883 -7.10271 -18.1457 -15.1704 -40.5883 -15.1704 26.7857 GPRESSAVG: 587000 -0.845427 -7.16235 -39.9568 -6.83116 -17.9411 -15.3434 -40.4963 -15.5164 27.1664 TIMING: 587000 CPU: 1532.07, 0.00258352/step Wall: 1532.07, 0.00258352/step, 6.75519 hours remaining, 203.074219 MB of memory in use. ENERGY: 587000 662.3550 1846.8946 1831.7051 111.9419 -212775.4208 18193.5361 0.0000 0.0000 34320.2059 -155808.7823 297.1127 -190128.9881 -155713.6707 298.9720 -122.7748 -88.7680 562281.7072 2.7065 2.7933 PRESSURE: 588000 -322.329 26.1318 -108.277 26.1317 -109.576 41.3195 -108.279 41.318 -195.177 GPRESSURE: 588000 -287.473 75.9957 -56.6139 15.0166 -56.1623 -3.44677 -58.5036 109.344 -168.324 PRESSAVG: 588000 49.1842 -9.32316 -3.56895 -9.32317 4.01113 6.56554 -3.56889 6.5656 -53.4894 GPRESSAVG: 588000 49.3805 -9.36843 -3.65055 -9.56513 4.20677 7.03083 -3.65033 6.60459 -53.5962 TIMING: 588000 CPU: 1534.66, 0.00258639/step Wall: 1534.66, 0.00258639/step, 6.76198 hours remaining, 203.074219 MB of memory in use. ENERGY: 588000 637.0193 1889.4317 1854.4764 106.4195 -212663.4924 17731.7666 0.0000 0.0000 34745.8217 -155698.5572 300.7972 -190444.3789 -155601.6817 299.1357 -209.0275 -170.6530 562507.4999 -0.0980 -0.0030 LDB: ============= START OF LOAD BALANCING ============== 1538.69 LDB: ============== END OF LOAD BALANCING =============== 1538.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1538.69 LDB: ============= START OF LOAD BALANCING ============== 1538.95 LDB: Largest compute 5797 load 0.025003 is 20.9% of average load 0.119417 LDB: Average compute 0.001350 is 1.1% of average load 0.119417 LDB: TIME 1538.95 LOAD: AVG 0.119417 MAX 0.177595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.633 MB LDB: TIME 1538.95 LOAD: AVG 0.119417 MAX 0.177595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.633 MB LDB: TIME 1538.95 LOAD: AVG 0.119417 MAX 0.177595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.633 MB LDB: ============== END OF LOAD BALANCING =============== 1538.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1538.96 PRESSURE: 589000 -322.485 28.5428 -31.1508 28.5429 -110.181 37.616 -31.1521 37.6171 -235.101 GPRESSURE: 589000 -301.024 -3.53424 4.64016 89.0501 -46.5251 126.515 -9.23603 61.6298 -236.102 PRESSAVG: 589000 26.9311 -21.2851 -9.55769 -21.2851 -13.4834 35.9838 -9.5577 35.9838 -11.2399 GPRESSAVG: 589000 27.1229 -21.341 -9.83575 -20.9615 -13.4568 35.8989 -9.39826 36.3115 -11.4659 TIMING: 589000 CPU: 1537.26, 0.00260064/step Wall: 1537.26, 0.00260064/step, 6.7985 hours remaining, 206.746094 MB of memory in use. ENERGY: 589000 603.9918 1912.9118 1818.0018 102.3103 -212495.9005 17806.0176 0.0000 0.0000 34306.0786 -155946.5887 296.9904 -190252.6673 -155857.0093 299.2657 -222.5891 -194.5505 562952.5676 0.7359 0.7334 PRESSURE: 590000 -141.724 66.5144 114.596 66.5152 -246.147 134.658 114.596 134.66 -291.747 GPRESSURE: 590000 -90.6087 17.2137 127.2 137.495 -243.295 78.1094 135.944 221.391 -252.396 PRESSAVG: 590000 -6.40443 -11.4634 8.3824 -11.4634 9.45536 18.2859 8.3824 18.2858 -12.9279 GPRESSAVG: 590000 -6.59962 -11.2452 8.08757 -11.3136 9.8255 18.078 8.80661 18.0284 -12.9751 TIMING: 590000 CPU: 1539.84, 0.00258383/step Wall: 1539.84, 0.00258383/step, 6.75383 hours remaining, 206.957031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590000 659.7510 1866.3979 1860.9459 107.2960 -212645.2804 17819.2786 0.0000 0.0000 34764.2280 -155567.3830 300.9566 -190331.6110 -155473.2777 298.8602 -226.5393 -195.4331 562092.4575 -3.2923 -3.2497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 590000 WRITING COORDINATES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 591000 -160.81 93.0023 53.2701 93.0033 -178.809 -37.9626 53.2709 -37.9631 -98.1578 GPRESSURE: 591000 -85.4086 125.063 -60.2155 57.4543 -198.111 -40.0785 137.839 -18.7263 -68.4009 PRESSAVG: 591000 32.2354 15.8545 -41.8694 15.8545 -8.56796 -26.9412 -41.8693 -26.9413 -13.5389 GPRESSAVG: 591000 32.2891 15.9012 -41.66 15.7284 -8.817 -27.1201 -41.9724 -26.7287 -13.5522 TIMING: 591000 CPU: 1542.45, 0.00260824/step Wall: 1542.45, 0.00260824/step, 6.81692 hours remaining, 206.957031 MB of memory in use. ENERGY: 591000 621.3172 1903.9224 1850.4531 111.4928 -212468.7838 17860.0017 0.0000 0.0000 34790.7062 -155330.8904 301.1858 -190121.5966 -155234.5719 299.8859 -145.9255 -117.3070 562884.1270 3.3762 3.3066 PRESSURE: 592000 219.228 -132.631 104.676 -132.632 -5.20619 -36.4842 104.675 -36.4839 -5.3659 GPRESSURE: 592000 277.834 -118.27 141.512 -164.209 54.8758 4.9047 36.7927 -18.1742 -13.0553 PRESSAVG: 592000 15.5743 -0.291618 -12.8045 -0.291644 16.4584 27.5496 -12.8045 27.5496 -29.3622 GPRESSAVG: 592000 15.3875 -0.467221 -13.036 0.0121977 16.4459 27.902 -13.0447 27.4557 -29.2004 TIMING: 592000 CPU: 1545.05, 0.00259496/step Wall: 1545.05, 0.00259496/step, 6.78149 hours remaining, 206.957031 MB of memory in use. ENERGY: 592000 645.0782 1878.8239 1812.7053 105.4774 -212716.3046 18095.3005 0.0000 0.0000 34645.0445 -155533.8747 299.9248 -190178.9192 -155440.8079 299.9285 69.5518 106.5515 561235.4548 0.8902 0.8777 LDB: ============= START OF LOAD BALANCING ============== 1549.08 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1549.08 LDB: =============== DONE WITH MIGRATION ================ 1549.08 LDB: ============= START OF LOAD BALANCING ============== 1549.34 LDB: Largest compute 5797 load 0.025836 is 21.6% of average load 0.119471 LDB: Average compute 0.001352 is 1.1% of average load 0.119471 LDB: TIME 1549.34 LOAD: AVG 0.119471 MAX 0.176715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.051 MB LDB: TIME 1549.34 LOAD: AVG 0.119471 MAX 0.176715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: TIME 1549.34 LOAD: AVG 0.119471 MAX 0.176715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: ============== END OF LOAD BALANCING =============== 1549.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1549.35 PRESSURE: 593000 -240.393 8.11168 185.293 8.11147 206.751 139.76 185.293 139.76 126.841 GPRESSURE: 593000 -184.226 -59.6985 116.988 28.2288 246.107 72.0169 250.889 173.879 123.106 PRESSAVG: 593000 -35.2172 7.36679 -2.22901 7.36681 6.51306 -0.856869 -2.22898 -0.85687 11.7999 GPRESSAVG: 593000 -35.4541 7.33113 -1.90276 7.52122 6.59357 -0.909492 -2.0818 -0.967423 11.8213 TIMING: 593000 CPU: 1547.65, 0.00260014/step Wall: 1547.65, 0.00260014/step, 6.7943 hours remaining, 204.328125 MB of memory in use. ENERGY: 593000 666.1866 1911.1850 1842.2143 114.0821 -213065.1959 18335.7024 0.0000 0.0000 34672.6493 -155523.1763 300.1638 -190195.8255 -155426.0580 300.4812 31.0665 61.6621 562092.7629 -5.6347 -5.6797 PRESSURE: 594000 -0.865065 -45.5455 -6.2163 -45.5462 -74.2714 -89.7499 -6.21616 -89.7506 -57.9648 GPRESSURE: 594000 33.4141 -62.5949 -78.391 -123.561 -55.5483 -75.5748 46.1941 -53.9598 -4.09836 PRESSAVG: 594000 23.0715 22.4673 -22.6963 22.4673 14.4312 -2.65882 -22.6963 -2.65884 -44.1873 GPRESSAVG: 594000 23.1922 22.5116 -22.7462 22.4985 14.2095 -2.23132 -23.0027 -2.65025 -43.9264 TIMING: 594000 CPU: 1550.22, 0.00257644/step Wall: 1550.22, 0.00257644/step, 6.73166 hours remaining, 204.328125 MB of memory in use. ENERGY: 594000 626.9038 1872.8924 1848.8834 107.1140 -212946.0115 18106.2787 0.0000 0.0000 34762.2833 -155621.6559 300.9398 -190383.9393 -155526.0423 299.8383 -44.3671 -8.7442 561890.0840 -2.2282 -2.1749 PRESSURE: 595000 -83.4424 0.283331 61.858 0.283487 92.3877 112.831 61.8576 112.831 -172.249 GPRESSURE: 595000 -110.709 -93.4573 -24.7935 58.6199 198.258 117.284 48.9852 87.6018 -147.149 PRESSAVG: 595000 32.653 3.45575 -28.6375 3.45577 -20.1819 19.47 -28.6374 19.47 7.24888 GPRESSAVG: 595000 32.8004 2.97367 -29.0056 3.62628 -20.308 19.3654 -28.4241 19.7448 7.27 TIMING: 595000 CPU: 1552.8, 0.00257561/step Wall: 1552.8, 0.00257561/step, 6.72879 hours remaining, 204.328125 MB of memory in use. ENERGY: 595000 637.5454 1919.0495 1833.0830 109.1115 -212737.5293 18018.5453 0.0000 0.0000 34449.9152 -155770.2794 298.2356 -190220.1946 -155669.9156 299.6518 -54.4346 -19.8667 561147.7451 6.5733 6.5875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 595000 WRITING COORDINATES TO RESTART FILE AT STEP 595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 596000 22.6482 -91.2314 206.241 -91.2308 -31.5608 -43.7246 206.243 -43.7249 9.48101 GPRESSURE: 596000 15.539 -78.8285 236.819 -54.3925 34.9674 7.56779 104.031 -21.0126 49.8489 PRESSAVG: 596000 -5.74952 -9.70586 -10.3093 -9.70589 5.29814 15.2474 -10.3093 15.2474 -1.16751 GPRESSAVG: 596000 -5.74376 -9.35716 -10.5068 -9.79887 5.1957 15.0662 -10.3503 15.2922 -1.01857 TIMING: 596000 CPU: 1555.49, 0.0026883/step Wall: 1555.49, 0.0026883/step, 7.02244 hours remaining, 204.386719 MB of memory in use. ENERGY: 596000 636.8175 1920.0900 1847.8815 102.2190 -213242.3625 18160.5747 0.0000 0.0000 34419.7579 -156155.0221 297.9745 -190574.7800 -156062.4332 298.4950 0.1895 33.4518 560544.0504 -0.5396 -0.5222 LDB: ============= START OF LOAD BALANCING ============== 1559.51 LDB: ============== END OF LOAD BALANCING =============== 1559.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1559.51 LDB: ============= START OF LOAD BALANCING ============== 1559.77 LDB: Largest compute 5797 load 0.024282 is 20.3% of average load 0.119488 LDB: Average compute 0.001357 is 1.1% of average load 0.119488 LDB: TIME 1559.77 LOAD: AVG 0.119488 MAX 0.176029 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.75 MB LDB: TIME 1559.77 LOAD: AVG 0.119488 MAX 0.176029 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.953 MB LDB: TIME 1559.77 LOAD: AVG 0.119488 MAX 0.176029 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.953 MB LDB: ============== END OF LOAD BALANCING =============== 1559.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1559.78 PRESSURE: 597000 -251.253 134.729 99.7995 134.729 81.1681 90.4861 99.7999 90.4871 -208.989 GPRESSURE: 597000 -188.372 191.836 124.059 97.9268 78.1044 86.9045 64.4273 85.5736 -156.704 PRESSAVG: 597000 5.88684 7.34674 13.7437 7.34672 -1.59596 15.2682 13.7437 15.2682 11.0969 GPRESSAVG: 597000 5.87334 7.82142 13.5808 7.30905 -1.64382 15.1807 14.1589 15.3728 11.0448 TIMING: 597000 CPU: 1558.08, 0.0025899/step Wall: 1558.08, 0.0025899/step, 6.76468 hours remaining, 206.015625 MB of memory in use. ENERGY: 597000 628.2027 1898.3152 1838.6489 114.5980 -213187.8859 18020.5692 0.0000 0.0000 34328.6073 -156358.9444 297.1854 -190687.5517 -156262.5397 298.0857 -126.3580 -88.9908 561097.4552 5.1292 5.0915 PRESSURE: 598000 177.755 154.914 -55.0965 154.913 50.2677 148.442 -55.0958 148.442 220.41 GPRESSURE: 598000 199.991 125.16 13.003 170.759 68.4256 213.308 -98.8882 77.083 280.037 PRESSAVG: 598000 10.1968 9.15192 -15.5879 9.15194 12.5187 20.2252 -15.5879 20.2252 -26.2763 GPRESSAVG: 598000 10.0259 8.7133 -15.5527 9.86894 12.6679 20.1657 -15.8722 19.9186 -26.4514 TIMING: 598000 CPU: 1560.66, 0.00257968/step Wall: 1560.66, 0.00257968/step, 6.73725 hours remaining, 206.015625 MB of memory in use. ENERGY: 598000 614.9684 1913.7492 1855.5947 113.2145 -212905.4951 18245.2168 0.0000 0.0000 34308.0871 -155854.6644 297.0077 -190162.7515 -155762.5234 298.4592 149.4776 182.8178 560412.0289 -1.1869 -1.2525 PRESSURE: 599000 -21.0524 -85.3685 21.2565 -85.3671 -121.168 49.8816 21.2573 49.8814 -228.504 GPRESSURE: 599000 -64.3724 -93.0211 94.5652 -52.6347 -122.437 59.7905 80.8558 19.7277 -105.446 PRESSAVG: 599000 -1.2684 -18.6941 -28.7055 -18.6941 -13.275 6.0152 -28.7055 6.01518 -1.25687 GPRESSAVG: 599000 -1.35929 -18.5962 -28.3426 -18.9712 -13.4269 6.20845 -28.8488 5.79045 -1.05282 TIMING: 599000 CPU: 1563.24, 0.00258695/step Wall: 1563.24, 0.00258695/step, 6.75553 hours remaining, 206.015625 MB of memory in use. ENERGY: 599000 661.3280 1905.1315 1824.1686 110.9997 -213076.8968 18062.9731 0.0000 0.0000 34472.3555 -156039.9405 298.4298 -190512.2960 -155944.3190 298.4722 -123.5748 -97.4185 561984.0524 -5.2668 -5.2797 PRESSURE: 600000 6.16319 -207.331 -199.47 -207.332 -135.762 41.1976 -199.47 41.1971 -53.7114 GPRESSURE: 600000 18.636 -205.92 -155.207 -288.444 -106.308 86.5913 -168.012 -36.4261 -3.59194 PRESSAVG: 600000 12.5977 -15.864 -5.80001 -15.864 -24.9694 15.2759 -5.80003 15.2759 27.8776 GPRESSAVG: 600000 12.6435 -16.1242 -5.34017 -16.2626 -25.0126 14.8613 -6.05151 15.7508 27.9639 TIMING: 600000 CPU: 1565.82, 0.00257764/step Wall: 1565.82, 0.00257764/step, 6.7305 hours remaining, 206.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600000 633.2465 1874.2710 1840.9749 116.1119 -213285.5242 18150.8807 0.0000 0.0000 34396.8817 -156273.1574 297.7764 -190670.0392 -156179.5656 297.7577 -61.1034 -30.4214 560951.2126 5.1686 5.1983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 600000 WRITING COORDINATES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1569.92 LDB: ============== END OF LOAD BALANCING =============== 1569.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1569.92 LDB: ============= START OF LOAD BALANCING ============== 1570.18 LDB: Largest compute 5797 load 0.025128 is 21.0% of average load 0.119382 LDB: Average compute 0.001359 is 1.1% of average load 0.119382 LDB: TIME 1570.19 LOAD: AVG 0.119382 MAX 0.174764 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.941 MB LDB: TIME 1570.19 LOAD: AVG 0.119382 MAX 0.174764 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.145 MB LDB: TIME 1570.19 LOAD: AVG 0.119382 MAX 0.174764 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.145 MB LDB: ============== END OF LOAD BALANCING =============== 1570.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1570.19 PRESSURE: 601000 125.251 192.298 54.2632 192.298 -63.4207 -117.335 54.2623 -117.336 138.995 GPRESSURE: 601000 182.353 193.9 -34.4765 164.968 -34.6913 -59.7161 44.7169 -208.017 151.186 PRESSAVG: 601000 5.19463 -19.2124 18.8432 -19.2124 -18.9425 -18.2357 18.8431 -18.2356 2.14923 GPRESSAVG: 601000 5.32872 -18.9919 18.6611 -18.8289 -18.8674 -18.3415 18.9097 -18.3635 2.11958 TIMING: 601000 CPU: 1568.48, 0.00266272/step Wall: 1568.48, 0.00266272/step, 6.95192 hours remaining, 205.464844 MB of memory in use. ENERGY: 601000 642.4248 1852.8443 1868.2038 97.4202 -213183.3671 18375.0680 0.0000 0.0000 34375.8659 -155971.5400 297.5945 -190347.4059 -155874.7936 297.7174 66.9420 99.6160 562266.2236 -3.8662 -3.8064 PRESSURE: 602000 -88.0316 -39.5707 99.1221 -39.5706 -328.954 -155.31 99.123 -155.312 -80.6442 GPRESSURE: 602000 -41.5268 -63.8701 85.5515 -84.0607 -318.834 -159.152 109.185 -161.991 -42.5647 PRESSAVG: 602000 -5.00907 -7.56215 29.3025 -7.56212 -2.89046 9.8839 29.3026 9.8839 20.9101 GPRESSAVG: 602000 -5.26647 -7.60194 29.4771 -7.63997 -2.92485 9.72794 28.9491 9.80284 20.9765 TIMING: 602000 CPU: 1571.07, 0.00258565/step Wall: 1571.07, 0.00258565/step, 6.74999 hours remaining, 205.667969 MB of memory in use. ENERGY: 602000 658.7718 1884.8161 1828.3936 103.4252 -212734.5643 17957.4221 0.0000 0.0000 34385.8714 -155915.8641 297.6811 -190301.7355 -155825.6305 298.8434 -165.8766 -134.3084 562481.3282 4.3368 4.2617 PRESSURE: 603000 -12.8631 34.2121 69.0703 34.2118 285.971 -72.1002 69.0712 -72.1021 -65.2961 GPRESSURE: 603000 -45.1525 3.57982 -3.66574 102.718 317.132 -72.3226 80.6124 -40.8645 36.4625 PRESSAVG: 603000 -20.9688 -35.1107 38.6517 -35.1108 25.9708 -16.159 38.6517 -16.1591 -1.22768 GPRESSAVG: 603000 -21.0708 -35.1928 38.0355 -35.0281 25.9991 -15.7921 38.8655 -16.194 -1.01643 TIMING: 603000 CPU: 1573.65, 0.00258241/step Wall: 1573.65, 0.00258241/step, 6.7408 hours remaining, 205.667969 MB of memory in use. ENERGY: 603000 618.8611 1832.7521 1848.3128 111.3108 -212963.9711 18069.0776 0.0000 0.0000 34673.0889 -155810.5678 300.1676 -190483.6568 -155717.5257 298.6480 69.2705 102.8139 561160.1660 1.2581 1.3040 PRESSURE: 604000 20.5259 -6.64301 -39.4591 -6.64197 -11.3037 -10.4523 -39.4589 -10.4533 106.401 GPRESSURE: 604000 66.5515 -49.176 -26.9828 28.6109 31.3449 -28.2037 -31.3269 35.8992 116.998 PRESSAVG: 604000 -1.57826 15.4669 -13.2711 15.467 -0.452778 17.3412 -13.2711 17.3411 -3.11802 GPRESSAVG: 604000 -1.36227 15.7721 -13.1922 15.1105 -0.132776 17.6173 -12.9201 17.2339 -3.50313 TIMING: 604000 CPU: 1576.24, 0.00258305/step Wall: 1576.24, 0.00258305/step, 6.74177 hours remaining, 205.667969 MB of memory in use. ENERGY: 604000 622.8259 1862.4091 1831.8710 95.3827 -212897.3846 18186.6412 0.0000 0.0000 34584.5414 -155713.7134 299.4010 -190298.2548 -155620.0798 298.9775 38.5410 71.6314 561430.6378 -1.7164 -1.6661 LDB: ============= START OF LOAD BALANCING ============== 1580.26 LDB: ============== END OF LOAD BALANCING =============== 1580.26 LDB: =============== DONE WITH MIGRATION ================ 1580.26 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1580.52 LDB: Largest compute 5797 load 0.024418 is 20.4% of average load 0.119479 LDB: Average compute 0.001360 is 1.1% of average load 0.119479 LDB: TIME 1580.52 LOAD: AVG 0.119479 MAX 0.177469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.98 MB LDB: TIME 1580.52 LOAD: AVG 0.119479 MAX 0.177469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.055 MB LDB: TIME 1580.52 LOAD: AVG 0.119479 MAX 0.177469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.055 MB LDB: ============== END OF LOAD BALANCING =============== 1580.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1580.53 PRESSURE: 605000 -259.094 -2.69386 -10.6683 -2.69374 -213.02 5.28926 -10.6686 5.29038 -131.415 GPRESSURE: 605000 -249.761 7.92686 -99.5515 5.84148 -223.585 43.7909 -40.5703 43.5416 -16.1994 PRESSAVG: 605000 29.9266 12.008 15.1801 12.008 -27.2214 16.6117 15.1801 16.6117 -14.6495 GPRESSAVG: 605000 29.8277 12.0094 15.4055 12.3837 -27.0771 16.6102 14.6292 16.5836 -14.5675 TIMING: 605000 CPU: 1578.83, 0.002592/step Wall: 1578.83, 0.002592/step, 6.76439 hours remaining, 206.035156 MB of memory in use. ENERGY: 605000 652.9280 1821.8888 1826.9321 115.2782 -212388.3832 17762.8432 0.0000 0.0000 34567.5758 -155640.9371 299.2542 -190208.5129 -155548.1621 299.7289 -201.1765 -163.1818 562264.3770 -3.9814 -3.9390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 605000 WRITING COORDINATES TO RESTART FILE AT STEP 605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 606000 182.194 29.4969 182.842 29.4968 62.1753 -3.28921 182.842 -3.28903 337.201 GPRESSURE: 606000 183.384 67.5991 165.324 32.6652 95.6155 30.8553 251.193 -43.9601 390.455 PRESSAVG: 606000 -17.8362 -3.23592 -14.8694 -3.23591 19.2092 9.57729 -14.8693 9.57727 -1.43725 GPRESSAVG: 606000 -17.5175 -2.94341 -14.656 -3.6267 18.9776 9.29201 -14.299 9.65161 -1.5544 TIMING: 606000 CPU: 1581.43, 0.00260084/step Wall: 1581.43, 0.00260084/step, 6.78676 hours remaining, 206.238281 MB of memory in use. ENERGY: 606000 620.9333 1913.3516 1827.5974 104.5131 -212993.1220 18356.9662 0.0000 0.0000 34609.0196 -155560.7408 299.6129 -190169.7604 -155460.3032 299.7583 193.8568 223.1513 560808.7984 -0.0214 -0.0314 PRESSURE: 607000 -89.9402 -44.7599 18.5761 -44.7599 -48.5568 -88.7727 18.5764 -88.7707 303.543 GPRESSURE: 607000 -7.51489 -94.4642 15.8221 -71.2697 15.8912 -170.388 56.3998 -95.8025 272.937 PRESSAVG: 607000 -8.49088 -18.9403 15.4268 -18.9402 -3.40616 14.7331 15.4269 14.7331 19.8359 GPRESSAVG: 607000 -8.9443 -19.1938 15.158 -19.0858 -3.31282 14.814 15.419 14.4127 20.3328 TIMING: 607000 CPU: 1584.01, 0.0025833/step Wall: 1584.01, 0.0025833/step, 6.74027 hours remaining, 206.238281 MB of memory in use. ENERGY: 607000 647.2841 1887.6762 1821.8610 105.5946 -212526.7291 18142.8485 0.0000 0.0000 34610.6525 -155310.8123 299.6271 -189921.4648 -155218.7636 299.8808 55.0152 93.7710 562080.6443 2.6463 2.6919 PRESSURE: 608000 -53.4198 134.938 -6.89397 134.938 -71.0005 -45.9663 -6.89418 -45.9665 111.233 GPRESSURE: 608000 -31.2247 74.3177 -52.2464 130.034 -29.4368 -38.9346 67.3563 -25.1577 128.311 PRESSAVG: 608000 9.69249 -11.4214 2.29658 -11.4214 -9.45926 -2.21806 2.2966 -2.218 -8.69374 GPRESSAVG: 608000 10.1608 -11.5421 2.1964 -11.1276 -9.4202 -2.2582 1.82134 -1.97704 -9.1795 TIMING: 608000 CPU: 1586.59, 0.00258137/step Wall: 1586.59, 0.00258137/step, 6.73451 hours remaining, 206.238281 MB of memory in use. ENERGY: 608000 620.0835 1797.1655 1853.6468 106.4518 -212940.2081 18251.4741 0.0000 0.0000 34678.2201 -155633.1662 300.2120 -190311.3864 -155537.2795 299.4660 -4.3959 22.5498 563394.3274 -2.8202 -2.8130 LDB: ============= START OF LOAD BALANCING ============== 1590.62 LDB: ============== END OF LOAD BALANCING =============== 1590.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1590.62 LDB: ============= START OF LOAD BALANCING ============== 1590.88 LDB: Largest compute 5797 load 0.025211 is 21.1% of average load 0.119411 LDB: Average compute 0.001358 is 1.1% of average load 0.119411 LDB: TIME 1590.88 LOAD: AVG 0.119411 MAX 0.177562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.812 MB LDB: TIME 1590.88 LOAD: AVG 0.119411 MAX 0.177562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.812 MB LDB: TIME 1590.88 LOAD: AVG 0.119411 MAX 0.177562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1590.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1590.89 PRESSURE: 609000 -257.871 -1.54203 20.301 -1.54142 -80.3899 -132.81 20.301 -132.809 165.978 GPRESSURE: 609000 -265.85 -45.981 57.7681 22.6833 -45.6912 -150.744 44.6811 -104.541 234.202 PRESSAVG: 609000 46.6102 -32.6479 3.61842 -32.6479 -45.4551 -31.828 3.6184 -31.828 -24.2301 GPRESSAVG: 609000 46.5111 -32.7244 3.82845 -32.8822 -45.7057 -31.8972 3.67385 -32.5065 -24.0421 TIMING: 609000 CPU: 1589.2, 0.00260313/step Wall: 1589.2, 0.00260313/step, 6.79057 hours remaining, 203.671875 MB of memory in use. ENERGY: 609000 625.9157 1930.6186 1836.9767 108.6949 -213022.1033 18183.9955 0.0000 0.0000 34655.3113 -155680.5907 300.0137 -190335.9020 -155588.3945 299.1640 -57.4274 -25.7795 564084.1051 -7.6916 -7.7455 PRESSURE: 610000 61.2725 -83.2195 -136.663 -83.2189 155.474 -125.048 -136.663 -125.049 326.57 GPRESSURE: 610000 67.2582 -73.413 -99.1136 -106.874 174.748 -94.66 -205.78 -153.337 394.385 PRESSAVG: 610000 29.0879 -3.07265 -28.1311 -3.0727 0.954367 -14.0609 -28.1311 -14.0609 -28.3417 GPRESSAVG: 610000 28.6211 -2.87157 -28.639 -2.96935 1.17567 -14.1692 -27.6374 -14.0298 -28.4627 TIMING: 610000 CPU: 1591.79, 0.00259752/step Wall: 1591.79, 0.00259752/step, 6.77521 hours remaining, 203.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610000 634.3088 1879.1088 1844.4524 103.6875 -213515.8139 18573.0616 0.0000 0.0000 34662.9050 -155818.2898 300.0794 -190481.1949 -155726.0828 299.1489 181.1055 212.1301 561291.4259 0.5669 0.4447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 610000 WRITING COORDINATES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 611000 -93.7834 113.729 7.4647 113.728 -300.12 63.3278 7.46392 63.3274 -39.5671 GPRESSURE: 611000 -106.104 39.2133 -21.9351 128.272 -242.635 46.3764 26.7558 61.025 11.2894 PRESSAVG: 611000 17.7972 -1.90941 -4.49447 -1.90941 -60.5189 1.33753 -4.49448 1.33753 34.8956 GPRESSAVG: 611000 17.9799 -2.22879 -4.19408 -1.88197 -60.7073 1.15302 -4.74077 1.44062 34.753 TIMING: 611000 CPU: 1594.56, 0.00276254/step Wall: 1594.56, 0.00276254/step, 7.20487 hours remaining, 203.671875 MB of memory in use. ENERGY: 611000 656.5426 1862.2766 1805.4075 104.4122 -212897.0283 18048.8121 0.0000 0.0000 34825.9789 -155593.5983 301.4912 -190419.5773 -155500.9348 299.2788 -144.4903 -112.4830 563330.3556 -2.6087 -2.6581 PRESSURE: 612000 -338.518 111.027 96.3539 111.027 68.612 -85.2763 96.3541 -85.2758 -28.7252 GPRESSURE: 612000 -276.86 57.1039 89.0323 73.6485 143.63 -68.7084 138.431 -40.9131 -66.6617 PRESSAVG: 612000 28.7995 2.1458 -17.2514 2.14579 -22.4404 23.8458 -17.2513 23.8458 -11.7698 GPRESSAVG: 612000 28.5113 2.12077 -17.5237 2.44126 -21.9866 23.9642 -17.0399 24.1427 -11.9741 TIMING: 612000 CPU: 1597.14, 0.00258066/step Wall: 1597.14, 0.00258066/step, 6.7298 hours remaining, 203.671875 MB of memory in use. ENERGY: 612000 642.3143 1867.9579 1843.6596 111.4636 -213346.3658 18152.6342 0.0000 0.0000 34763.7871 -155964.5489 300.9528 -190728.3360 -155863.6062 299.1543 -99.5438 -66.6306 560677.6727 -1.8036 -1.8164 LDB: ============= START OF LOAD BALANCING ============== 1601.16 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1601.16 LDB: =============== DONE WITH MIGRATION ================ 1601.17 LDB: ============= START OF LOAD BALANCING ============== 1601.42 LDB: Largest compute 5797 load 0.024831 is 20.8% of average load 0.119374 LDB: Average compute 0.001351 is 1.1% of average load 0.119374 LDB: TIME 1601.43 LOAD: AVG 0.119374 MAX 0.175731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.695 MB LDB: TIME 1601.43 LOAD: AVG 0.119374 MAX 0.175731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: TIME 1601.43 LOAD: AVG 0.119374 MAX 0.175731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1601.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1601.43 PRESSURE: 613000 -215.074 127.566 -27.7937 127.567 -18.6092 -34.5456 -27.794 -34.546 -27.7778 GPRESSURE: 613000 -174.846 76.2019 -64.9377 100.419 -29.3099 -21.1172 49.7797 -52.7916 36.0524 PRESSAVG: 613000 10.6211 0.0579126 -7.5538 0.0578803 -23.2437 22.2208 -7.55378 22.2207 2.91997 GPRESSAVG: 613000 10.5389 0.487119 -7.5006 -0.39929 -23.2026 22.4113 -7.71903 22.08 2.99699 TIMING: 613000 CPU: 1599.74, 0.0026036/step Wall: 1599.74, 0.0026036/step, 6.78889 hours remaining, 205.722656 MB of memory in use. ENERGY: 613000 680.3155 1899.9679 1819.6842 105.3078 -212745.2481 18203.0505 0.0000 0.0000 34610.1481 -155426.7741 299.6227 -190036.9221 -155331.7112 299.3409 -87.1535 -56.0345 561694.6117 -3.2342 -3.2223 PRESSURE: 614000 -197.059 71.1416 42.8387 71.1426 -63.5972 49.2603 42.8401 49.2598 30.8643 GPRESSURE: 614000 -122.547 59.7273 -57.3526 19.2959 -4.9808 71.8393 74.1886 24.4024 18.2661 PRESSAVG: 614000 12.9617 6.51304 -10.9235 6.51304 12.8588 23.0916 -10.9234 23.0916 -20.1464 GPRESSAVG: 614000 13.1412 6.66728 -11.0006 7.04918 12.8571 23.0052 -10.7398 22.9738 -20.4262 TIMING: 614000 CPU: 1602.34, 0.00260239/step Wall: 1602.34, 0.00260239/step, 6.785 hours remaining, 205.925781 MB of memory in use. ENERGY: 614000 651.0862 1956.3626 1818.8724 107.8123 -212689.9286 18209.2883 0.0000 0.0000 34450.6734 -155495.8333 298.2421 -189946.5067 -155396.4360 300.2876 -76.5973 -36.4206 563258.2383 1.8914 1.8574 PRESSURE: 615000 -53.9345 120.49 -60.9879 120.49 -178.751 55.614 -60.9872 55.6132 44.4147 GPRESSURE: 615000 -13.4669 45.5605 -173.213 93.8032 -149.179 4.8465 -29.4503 126.008 67.0994 PRESSAVG: 615000 26.2077 2.46799 -14.2758 2.46801 -5.36432 18.3695 -14.2758 18.3695 4.82578 GPRESSAVG: 615000 26.1702 2.38014 -14.1276 1.91721 -5.52941 18.2038 -14.5557 18.7463 4.98441 TIMING: 615000 CPU: 1604.93, 0.00258863/step Wall: 1604.93, 0.00258863/step, 6.74841 hours remaining, 205.925781 MB of memory in use. ENERGY: 615000 606.5340 1924.4649 1829.9445 109.4666 -212608.2561 18041.9627 0.0000 0.0000 34602.5205 -155493.3629 299.5567 -190095.8834 -155394.1146 300.0226 -62.7570 -31.8488 563497.1311 8.5564 8.5417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 615000 WRITING COORDINATES TO RESTART FILE AT STEP 615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 616000 -269.169 36.6615 -31.5818 36.6624 -183.636 40.717 -31.5825 40.7166 156.766 GPRESSURE: 616000 -235.735 40.8311 -58.5162 5.44048 -165.987 -2.20921 44.9874 -4.24367 203.16 PRESSAVG: 616000 5.34502 -4.23328 -30.0763 -4.23324 -26.7176 -14.932 -30.0763 -14.9319 17.8585 GPRESSAVG: 616000 5.40042 -4.1067 -30.1828 -4.39654 -26.6413 -14.4048 -30.0556 -15.3627 17.8386 TIMING: 616000 CPU: 1607.56, 0.00262314/step Wall: 1607.56, 0.00262314/step, 6.83764 hours remaining, 205.925781 MB of memory in use. ENERGY: 616000 661.8938 1879.2780 1855.1363 102.4901 -212707.1863 18013.9783 0.0000 0.0000 34374.6371 -155819.7726 297.5839 -190194.4097 -155735.0735 299.0539 -98.6794 -66.1871 562642.9317 -1.1714 -1.1341 LDB: ============= START OF LOAD BALANCING ============== 1611.58 LDB: ============== END OF LOAD BALANCING =============== 1611.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1611.58 LDB: ============= START OF LOAD BALANCING ============== 1611.84 LDB: Largest compute 5797 load 0.024165 is 20.2% of average load 0.119412 LDB: Average compute 0.001351 is 1.1% of average load 0.119412 LDB: TIME 1611.84 LOAD: AVG 0.119412 MAX 0.175903 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.184 MB LDB: TIME 1611.84 LOAD: AVG 0.119412 MAX 0.175903 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: TIME 1611.84 LOAD: AVG 0.119412 MAX 0.175903 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1611.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1611.85 PRESSURE: 617000 -101.911 43.4496 73.0349 43.4503 -152.668 -88.9666 73.0348 -88.9676 -47.1101 GPRESSURE: 617000 -85.1357 56.1843 110.793 9.48077 -108.446 -60.3585 35.5857 -120.696 -5.54181 PRESSAVG: 617000 -23.5488 -0.888275 -23.5966 -0.888303 1.85527 24.1964 -23.5966 24.1964 22.2547 GPRESSAVG: 617000 -23.3842 -1.18688 -23.3297 -0.252614 1.83046 23.9898 -23.498 23.9395 22.0385 TIMING: 617000 CPU: 1610.15, 0.00259507/step Wall: 1610.15, 0.00259507/step, 6.76376 hours remaining, 204.500000 MB of memory in use. ENERGY: 617000 618.5854 1886.0850 1850.5386 100.5678 -212720.3838 18090.6678 0.0000 0.0000 34339.1206 -155834.8185 297.2764 -190173.9391 -155741.3115 298.8353 -100.5629 -66.3745 562092.1282 0.1871 0.1616 PRESSURE: 618000 128.543 84.4652 73.4587 84.4651 -251.93 -52.5559 73.4588 -52.5556 -44.1882 GPRESSURE: 618000 189.991 52.4759 137.43 45.4124 -203.806 -83.3357 38.0514 -50.5881 -40.8782 PRESSAVG: 618000 6.47196 -34.7135 -31.9959 -34.7135 2.56092 15.3495 -31.9959 15.3495 -2.61273 GPRESSAVG: 618000 6.4982 -34.4347 -32.3363 -35.0581 2.43768 14.8187 -31.3927 15.6529 -2.22699 TIMING: 618000 CPU: 1612.74, 0.00258984/step Wall: 1612.74, 0.00258984/step, 6.74941 hours remaining, 204.500000 MB of memory in use. ENERGY: 618000 629.9202 1864.3970 1821.6893 107.5145 -212993.3788 18005.8341 0.0000 0.0000 34550.5989 -156013.4249 299.1072 -190564.0238 -155920.0439 298.5877 -55.8584 -18.2312 561754.5055 2.1400 2.2363 PRESSURE: 619000 96.0992 70.611 -57.9786 70.6112 172.265 43.7748 -57.9778 43.7752 -117.239 GPRESSURE: 619000 137.619 55.4856 -50.5365 45.657 187.629 -52.2788 -97.3505 5.23939 -66.9583 PRESSAVG: 619000 8.58684 -28.5159 33.0633 -28.5159 -8.9013 15.9031 33.0633 15.9031 14.2916 GPRESSAVG: 619000 8.60493 -28.8383 33.1605 -27.7564 -8.5909 16.014 32.344 15.9197 13.9438 TIMING: 619000 CPU: 1615.33, 0.00259029/step Wall: 1615.33, 0.00259029/step, 6.74987 hours remaining, 204.500000 MB of memory in use. ENERGY: 619000 631.2546 1876.0610 1836.5603 117.9461 -213225.1413 18368.0338 0.0000 0.0000 34364.3792 -156030.9064 297.4951 -190395.2855 -155934.5096 298.3409 50.3749 86.0967 561395.5122 4.6591 4.6526 PRESSURE: 620000 302.453 -91.0542 57.893 -91.0547 -7.76664 14.8251 57.8945 14.8261 96.9324 GPRESSURE: 620000 337.03 -106.775 130.518 -113.65 46.2566 10.4747 -4.14213 77.2696 104.115 PRESSAVG: 620000 45.6185 -5.71409 -17.7845 -5.71412 -15.8562 -1.82074 -17.7845 -1.82078 -12.1862 GPRESSAVG: 620000 45.2799 -5.86108 -17.2768 -5.62833 -15.7094 -1.85746 -18.2881 -1.76151 -12.0485 TIMING: 620000 CPU: 1617.92, 0.00259356/step Wall: 1617.92, 0.00259356/step, 6.75768 hours remaining, 204.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620000 644.0885 1864.9128 1828.8313 93.8989 -213365.9963 18533.5206 0.0000 0.0000 34630.1322 -155770.6121 299.7957 -190400.7443 -155675.2590 298.9476 130.5396 162.4671 562094.1105 5.8587 5.8407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 620000 WRITING COORDINATES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1621.97 LDB: ============== END OF LOAD BALANCING =============== 1621.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1621.97 LDB: ============= START OF LOAD BALANCING ============== 1622.23 LDB: Largest compute 5797 load 0.024240 is 20.3% of average load 0.119430 LDB: Average compute 0.001351 is 1.1% of average load 0.119430 LDB: TIME 1622.23 LOAD: AVG 0.11943 MAX 0.178009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.465 MB LDB: TIME 1622.23 LOAD: AVG 0.11943 MAX 0.178009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.668 MB LDB: TIME 1622.23 LOAD: AVG 0.11943 MAX 0.178009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.668 MB LDB: ============== END OF LOAD BALANCING =============== 1622.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1622.24 PRESSURE: 621000 -64.5539 43.6122 259.513 43.6116 23.8089 155.299 259.513 155.297 91.9717 GPRESSURE: 621000 -31.9908 -5.08004 217.79 53.7754 84.1967 87.0408 305.383 136.898 107.517 PRESSAVG: 621000 14.71 -0.896494 18.1933 -0.896525 -8.37504 30.1849 18.1932 30.1849 10.9961 GPRESSAVG: 621000 14.8532 -0.766786 17.7158 -1.41019 -8.22476 30.2732 18.3869 30.3091 10.9394 TIMING: 621000 CPU: 1620.54, 0.00261838/step Wall: 1620.54, 0.00261838/step, 6.82162 hours remaining, 204.441406 MB of memory in use. ENERGY: 621000 654.0569 1864.6897 1862.4654 117.7355 -213136.0601 18347.8506 0.0000 0.0000 34576.4545 -155712.8075 299.3310 -190289.2620 -155617.6796 299.2987 17.0756 53.2411 561418.3877 5.7770 5.8559 PRESSURE: 622000 19.0013 37.4415 -106.911 37.4405 -131.502 42.5336 -106.911 42.5333 232.614 GPRESSURE: 622000 2.87097 59.4186 -143.583 98.139 -52.8108 102.336 -52.5801 9.33898 264.902 PRESSAVG: 622000 -21.0964 7.51835 13.2958 7.51838 18.6036 19.2494 13.2958 19.2494 7.57519 GPRESSAVG: 622000 -21.0439 7.42511 13.298 8.23524 18.3539 19.2049 13.4445 19.4149 7.53523 TIMING: 622000 CPU: 1623.15, 0.0026105/step Wall: 1623.15, 0.0026105/step, 6.80034 hours remaining, 204.441406 MB of memory in use. ENERGY: 622000 648.5899 1925.9784 1845.6054 115.2802 -212635.7687 17984.5041 0.0000 0.0000 34505.5671 -155610.2435 298.7173 -190115.8107 -155521.3464 299.5621 40.0378 71.6539 559453.2903 1.6941 1.6151 PRESSURE: 623000 -200.112 57.0617 -94.402 57.0614 119.731 37.9372 -94.4023 37.9372 -100.409 GPRESSURE: 623000 -154.051 -8.3714 -45.7149 59.9967 144.619 69.4633 -132.143 42.8701 -61.1025 PRESSAVG: 623000 -12.1482 10.5661 21.9914 10.5661 -6.64906 33.4953 21.9914 33.4954 9.97868 GPRESSAVG: 623000 -12.457 10.5037 22.1045 10.16 -6.72752 33.6608 21.6856 33.257 10.406 TIMING: 623000 CPU: 1625.76, 0.00260732/step Wall: 1625.76, 0.00260732/step, 6.79134 hours remaining, 204.441406 MB of memory in use. ENERGY: 623000 620.5253 1950.1758 1838.9714 107.7733 -212881.8201 18187.3574 0.0000 0.0000 34718.6864 -155458.3305 300.5623 -190177.0169 -155359.8031 300.1492 -60.2635 -23.5116 561569.2372 -2.9395 -2.9262 PRESSURE: 624000 -51.1081 21.2443 -107.02 21.244 -63.3347 34.3226 -107.021 34.3221 -331.236 GPRESSURE: 624000 6.91688 56.4445 -62.3003 -35.9713 -45.9419 34.3683 -18.242 104.345 -302.841 PRESSAVG: 624000 9.36746 -30.7439 3.20691 -30.7439 3.75249 -8.00362 3.20686 -8.00362 0.405781 GPRESSAVG: 624000 9.51148 -30.5153 2.90051 -31.0785 3.6874 -8.16341 3.3101 -8.34742 0.171834 TIMING: 624000 CPU: 1628.35, 0.00259434/step Wall: 1628.35, 0.00259434/step, 6.75682 hours remaining, 204.441406 MB of memory in use. ENERGY: 624000 640.0890 1855.9683 1842.7949 112.9640 -212132.9236 17697.3451 0.0000 0.0000 34590.9476 -155392.8147 299.4565 -189983.7623 -155288.1414 299.7363 -148.5596 -113.9552 563364.5522 4.5086 4.4569 LDB: ============= START OF LOAD BALANCING ============== 1632.39 LDB: ============== END OF LOAD BALANCING =============== 1632.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1632.39 LDB: ============= START OF LOAD BALANCING ============== 1632.65 LDB: Largest compute 5797 load 0.025244 is 21.1% of average load 0.119413 LDB: Average compute 0.001359 is 1.1% of average load 0.119413 LDB: TIME 1632.66 LOAD: AVG 0.119413 MAX 0.180316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.293 MB LDB: TIME 1632.66 LOAD: AVG 0.119413 MAX 0.180316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.352 MB LDB: TIME 1632.66 LOAD: AVG 0.119413 MAX 0.180316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.352 MB LDB: ============== END OF LOAD BALANCING =============== 1632.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1632.66 PRESSURE: 625000 136.264 252.473 33.2607 252.473 113.322 78.3275 33.2606 78.3273 271.962 GPRESSURE: 625000 177.946 261.191 -16.238 263.165 117.843 16.3825 -0.464375 126.902 318.217 PRESSAVG: 625000 16.773 22.9531 6.85572 22.9531 -18.818 -6.12277 6.85571 -6.12281 0.507258 GPRESSAVG: 625000 16.5618 23.0574 7.42218 22.8966 -18.5334 -5.85392 6.83335 -5.69916 0.220022 TIMING: 625000 CPU: 1630.97, 0.00261399/step Wall: 1630.97, 0.00261399/step, 6.80727 hours remaining, 205.523438 MB of memory in use. ENERGY: 625000 601.5936 1989.2057 1823.5035 106.7418 -213234.0077 18578.5037 0.0000 0.0000 34677.4155 -155457.0440 300.2051 -190134.4595 -155365.9580 299.7747 173.8496 204.6687 562056.9141 -0.5126 -0.5838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 625000 WRITING COORDINATES TO RESTART FILE AT STEP 625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 626000 135.069 -22.5119 184.695 -22.5118 -226.148 109.8 184.695 109.8 -632.858 GPRESSURE: 626000 137.614 -0.213232 97.8197 -35.9115 -164.969 97.8995 148.523 118.065 -618.584 PRESSAVG: 626000 24.45 3.77342 -4.31234 3.77343 3.17903 -6.39161 -4.31236 -6.39164 2.73927 GPRESSAVG: 626000 24.3093 3.55017 -4.28136 3.88885 2.99657 -6.38896 -4.53754 -6.38801 2.89067 TIMING: 626000 CPU: 1633.62, 0.0026523/step Wall: 1633.62, 0.0026523/step, 6.9063 hours remaining, 205.714844 MB of memory in use. ENERGY: 626000 653.1511 1860.6372 1828.6067 93.4571 -212552.4126 17849.6830 0.0000 0.0000 34558.9649 -155707.9125 299.1796 -190266.8775 -155618.6834 299.5187 -241.3125 -215.3129 561560.0581 10.1228 10.0655 PRESSURE: 627000 -154.896 17.9171 98.0313 17.9164 -323.697 -56.642 98.0301 -56.6435 -200.867 GPRESSURE: 627000 -106.7 56.7783 121.3 -52.0746 -341.007 -31.0719 -0.765142 -76.4924 -130.752 PRESSAVG: 627000 36.2467 5.72281 0.980996 5.72279 -0.377974 -14.8418 0.981012 -14.8418 -11.5909 GPRESSAVG: 627000 36.4444 5.54641 1.16197 5.8093 -0.165802 -14.8572 1.33444 -14.4324 -11.7536 TIMING: 627000 CPU: 1636.22, 0.00260288/step Wall: 1636.22, 0.00260288/step, 6.7769 hours remaining, 205.714844 MB of memory in use. ENERGY: 627000 675.4409 1875.5165 1848.3387 107.9229 -212343.1497 17723.7062 0.0000 0.0000 34660.8110 -155451.4136 300.0613 -190112.2246 -155361.0492 299.5869 -226.4869 -192.8196 562601.4435 8.0926 8.1750 PRESSURE: 628000 -65.6711 -5.25026 1.33876 -5.2499 -70.7302 -44.0212 1.33896 -44.0227 -85.9869 GPRESSURE: 628000 -12.489 -31.7402 42.1816 31.4817 -67.9092 15.3021 25.5455 -64.5673 -33.4404 PRESSAVG: 628000 -28.2897 0.459028 -4.69461 0.459026 0.928447 4.14575 -4.69459 4.14574 12.6203 GPRESSAVG: 628000 -28.5102 0.882421 -4.81068 0.608295 0.992395 4.37209 -4.54807 3.76407 12.6962 TIMING: 628000 CPU: 1638.83, 0.00260959/step Wall: 1638.83, 0.00260959/step, 6.79363 hours remaining, 205.714844 MB of memory in use. ENERGY: 628000 677.5171 1900.4220 1818.4067 110.6903 -212787.8951 18215.7066 0.0000 0.0000 34686.1101 -155379.0424 300.2803 -190065.1525 -155291.4763 299.9897 -74.1294 -37.9462 562983.6962 -4.9137 -4.9405 LDB: ============= START OF LOAD BALANCING ============== 1642.87 LDB: ============== END OF LOAD BALANCING =============== 1642.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1642.87 LDB: ============= START OF LOAD BALANCING ============== 1643.13 LDB: Largest compute 5797 load 0.024837 is 20.8% of average load 0.119481 LDB: Average compute 0.001353 is 1.1% of average load 0.119481 LDB: TIME 1643.13 LOAD: AVG 0.119481 MAX 0.177871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.75 MB LDB: TIME 1643.13 LOAD: AVG 0.119481 MAX 0.177871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: TIME 1643.13 LOAD: AVG 0.119481 MAX 0.177871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1643.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1643.14 PRESSURE: 629000 -205.235 -176.381 85.3273 -176.382 -73.0179 2.79513 85.3292 2.79575 -3.31849 GPRESSURE: 629000 -218.488 -119.979 91.4718 -99.102 -35.285 -39.2199 50.3689 97.8288 67.0896 PRESSAVG: 629000 12.9134 -16.3 14.8896 -16.3 -18.2258 37.3301 14.8896 37.3301 23.1021 GPRESSAVG: 629000 12.6457 -16.4838 15.1989 -16.177 -18.2122 36.8963 15.1668 37.6625 23.4795 TIMING: 629000 CPU: 1641.46, 0.00262249/step Wall: 1641.46, 0.00262249/step, 6.82648 hours remaining, 205.722656 MB of memory in use. ENERGY: 629000 610.3867 1862.1617 1851.1418 111.1643 -212549.9731 18049.7700 0.0000 0.0000 34629.4901 -155435.8584 299.7902 -190065.3486 -155340.8360 299.6964 -93.8571 -62.2279 564758.1024 5.9299 5.9710 PRESSURE: 630000 -107.791 -51.8054 78.0002 -51.8061 135.01 -51.9091 78.0016 -51.9099 -122.494 GPRESSURE: 630000 -96.8846 -56.5379 51.4664 25.8923 158.765 -157.729 100.775 -34.0238 -62.4367 PRESSAVG: 630000 21.7997 3.57699 8.70103 3.57701 -26.2944 -10.4364 8.701 -10.4364 19.0053 GPRESSAVG: 630000 21.8174 3.62376 8.41284 3.95572 -26.066 -10.6136 8.12107 -9.96752 18.701 TIMING: 630000 CPU: 1644.06, 0.00260562/step Wall: 1644.06, 0.00260562/step, 6.78186 hours remaining, 205.925781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630000 637.7889 1862.8366 1854.1191 112.5486 -212960.3633 18187.6755 0.0000 0.0000 34629.8903 -155675.5044 299.7936 -190305.3946 -155583.9493 299.5826 -31.7583 -0.1854 561982.5623 4.8369 4.8175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 630000 WRITING COORDINATES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 631000 -95.4599 62.8404 41.7453 62.8406 0.0481752 69.6679 41.7447 69.6684 -56.8602 GPRESSURE: 631000 -60.4593 -3.97956 147.822 151.786 36.6969 29.268 -63.6983 125.214 -15.7873 PRESSAVG: 631000 24.247 -24.1329 -8.83585 -24.1329 -28.3387 -3.65499 -8.83587 -3.65498 22.0542 GPRESSAVG: 631000 24.4952 -23.8608 -9.07568 -24.41 -28.6454 -3.39721 -8.63228 -4.28673 22.0079 TIMING: 631000 CPU: 1646.7, 0.0026403/step Wall: 1646.7, 0.0026403/step, 6.87139 hours remaining, 205.925781 MB of memory in use. ENERGY: 631000 667.7139 1880.2147 1842.4872 102.8708 -212780.3207 18082.7912 0.0000 0.0000 34393.2793 -155810.9636 297.7453 -190204.2429 -155718.7672 299.2361 -50.7573 -13.1832 562584.7511 5.9875 5.9526 PRESSURE: 632000 -15.1166 -87.1234 92.7812 -87.1228 -108.785 -4.9629 92.7792 -4.96499 -171.746 GPRESSURE: 632000 30.5626 -83.5652 158.804 -93.0775 -74.4746 -120.553 157.985 -21.129 -152.972 PRESSAVG: 632000 35.1455 0.804529 -7.16446 0.804566 -25.0913 -9.89566 -7.16445 -9.89566 -1.43839 GPRESSAVG: 632000 35.1214 0.472171 -7.0133 0.802616 -25.433 -9.9086 -7.19296 -9.56312 -1.17632 TIMING: 632000 CPU: 1649.3, 0.00259547/step Wall: 1649.3, 0.00259547/step, 6.75399 hours remaining, 205.925781 MB of memory in use. ENERGY: 632000 606.6246 1945.0350 1824.9287 108.6334 -213342.3342 18270.0090 0.0000 0.0000 34789.5493 -155797.5542 301.1758 -190587.1035 -155706.1944 299.1049 -98.5493 -65.6281 562903.9330 2.8719 2.8374 LDB: ============= START OF LOAD BALANCING ============== 1653.33 LDB: ============== END OF LOAD BALANCING =============== 1653.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1653.33 LDB: ============= START OF LOAD BALANCING ============== 1653.59 LDB: Largest compute 5797 load 0.024316 is 20.4% of average load 0.119409 LDB: Average compute 0.001353 is 1.1% of average load 0.119409 LDB: TIME 1653.59 LOAD: AVG 0.119409 MAX 0.177847 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.207 MB LDB: TIME 1653.59 LOAD: AVG 0.119409 MAX 0.177847 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.41 MB LDB: TIME 1653.59 LOAD: AVG 0.119409 MAX 0.177847 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1653.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1653.6 PRESSURE: 633000 85.4876 45.5301 -81.3623 45.5307 -27.7547 -17.0939 -81.3614 -17.0941 114.515 GPRESSURE: 633000 112.762 3.01979 22.7537 122.477 29.6593 8.50391 -117.935 7.43518 113.954 PRESSAVG: 633000 -14.0854 14.1198 -8.41485 14.1198 -14.7021 -4.52705 -8.41486 -4.52715 28.7715 GPRESSAVG: 633000 -14.2394 14.243 -8.35669 14.3584 -14.2924 -4.06226 -8.67388 -4.4762 28.3861 TIMING: 633000 CPU: 1651.9, 0.00259846/step Wall: 1651.9, 0.00259846/step, 6.76105 hours remaining, 205.726562 MB of memory in use. ENERGY: 633000 620.8208 1862.2660 1839.7408 108.7972 -213456.4908 18495.3122 0.0000 0.0000 34625.4937 -155904.0602 299.7556 -190529.5540 -155809.2721 298.9887 57.4159 85.4586 563277.1432 -0.0053 -0.0486 PRESSURE: 634000 97.1005 -11.3395 -143.668 -11.3399 126.78 -26.8892 -143.668 -26.8878 51.536 GPRESSURE: 634000 120.234 30.1024 -119.109 -144.324 152.904 31.8043 -178.162 -104.776 100.971 PRESSAVG: 634000 -8.21421 34.125 -5.56171 34.125 36.936 18.3637 -5.56172 18.3636 -23.6368 GPRESSAVG: 634000 -8.14571 34.4027 -5.77822 33.7932 36.9606 18.2918 -5.18298 18.5351 -23.7245 TIMING: 634000 CPU: 1654.48, 0.00258375/step Wall: 1654.48, 0.00258375/step, 6.72206 hours remaining, 205.726562 MB of memory in use. ENERGY: 634000 663.3915 1865.9480 1854.1968 115.7050 -213343.0245 18347.5233 0.0000 0.0000 34600.3188 -155895.9412 299.5376 -190496.2599 -155800.7420 298.4716 91.8055 124.7032 561947.5214 1.6950 1.6968 PRESSURE: 635000 -28.6276 -57.4063 -163.723 -57.4068 -98.5263 125.209 -163.724 125.208 -127.85 GPRESSURE: 635000 36.473 -91.88 -170.973 -108.084 -91.2776 63.8236 -106.489 214.183 -95.3368 PRESSAVG: 635000 -64.2039 0.844625 -10.2736 0.844623 17.0423 -2.10932 -10.2737 -2.10933 60.2302 GPRESSAVG: 635000 -64.2876 0.405768 -10.2783 1.35787 16.6982 -2.58272 -10.4914 -1.95753 60.6886 TIMING: 635000 CPU: 1657.07, 0.00258779/step Wall: 1657.07, 0.00258779/step, 6.73184 hours remaining, 205.726562 MB of memory in use. ENERGY: 635000 665.2945 1926.5685 1859.1952 107.8106 -212842.4113 18079.6293 0.0000 0.0000 34753.2519 -155450.6613 300.8616 -190203.9131 -155351.5788 299.4757 -85.0015 -50.0471 563897.0606 4.3562 4.3664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 635000 WRITING COORDINATES TO RESTART FILE AT STEP 635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 636000 -250.801 49.0103 12.0809 49.0102 -174.511 11.8149 12.0811 11.8154 -25.0535 GPRESSURE: 636000 -150.362 132.375 37.9518 -74.3713 -156.981 -11.2167 7.15443 46.39 -45.464 PRESSAVG: 636000 -2.98604 5.24777 -0.322826 5.24776 -25.7051 22.9603 -0.322853 22.9603 24.3349 GPRESSAVG: 636000 -2.69197 5.27144 -0.181726 4.88087 -25.7352 22.7124 -0.597257 22.9517 23.9886 TIMING: 636000 CPU: 1659.67, 0.00259929/step Wall: 1659.67, 0.00259929/step, 6.76104 hours remaining, 205.726562 MB of memory in use. ENERGY: 636000 634.1088 1926.7168 1843.7359 99.0288 -212498.9862 17777.5263 0.0000 0.0000 34393.0197 -155824.8500 297.7430 -190217.8696 -155729.9761 299.5487 -150.1216 -117.6023 563822.1255 -1.4521 -1.4795 LDB: ============= START OF LOAD BALANCING ============== 1663.69 LDB: ============== END OF LOAD BALANCING =============== 1663.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1663.7 LDB: ============= START OF LOAD BALANCING ============== 1663.96 LDB: Largest compute 5797 load 0.024229 is 20.3% of average load 0.119426 LDB: Average compute 0.001355 is 1.1% of average load 0.119426 LDB: TIME 1663.96 LOAD: AVG 0.119426 MAX 0.179096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.695 MB LDB: TIME 1663.96 LOAD: AVG 0.119426 MAX 0.179096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.77 MB LDB: TIME 1663.96 LOAD: AVG 0.119426 MAX 0.179096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.77 MB LDB: ============== END OF LOAD BALANCING =============== 1663.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1663.97 PRESSURE: 637000 -272.385 42.863 33.1625 42.8636 -221.472 -50.3432 33.162 -50.3438 -385.262 GPRESSURE: 637000 -304.891 69.5894 63.9574 55.1695 -175.689 -105.397 -4.47371 -27.2625 -301.842 PRESSAVG: 637000 -12.4919 -22.6257 -17.6314 -22.6258 -10.4027 11.9321 -17.6314 11.9321 23.6067 GPRESSAVG: 637000 -12.7069 -22.4176 -17.781 -22.2596 -10.2803 12.7411 -17.5061 11.0548 23.7406 TIMING: 637000 CPU: 1662.27, 0.00260542/step Wall: 1662.27, 0.00260542/step, 6.77626 hours remaining, 204.242188 MB of memory in use. ENERGY: 637000 635.9288 1881.9302 1846.1852 111.8235 -212345.1247 17539.0896 0.0000 0.0000 34437.1708 -155892.9967 298.1252 -190330.1674 -155796.8412 299.1443 -293.0398 -260.8076 561477.6830 0.2374 0.2511 PRESSURE: 638000 -163.735 -42.0219 -59.9271 -42.0219 -73.3533 19.8403 -59.9276 19.8391 -200.955 GPRESSURE: 638000 -136.169 -14.8327 -99.5408 -103.915 -41.3676 78.5053 -129.262 42.1322 -170.789 PRESSAVG: 638000 3.12233 -10.8168 -31.18 -10.8168 -24.8887 -19.8538 -31.18 -19.8538 21.0324 GPRESSAVG: 638000 3.26316 -10.8669 -31.6035 -10.9331 -24.7843 -20.4005 -30.8063 -19.2447 20.9498 TIMING: 638000 CPU: 1664.87, 0.00260223/step Wall: 1664.87, 0.00260223/step, 6.76725 hours remaining, 204.445312 MB of memory in use. ENERGY: 638000 609.1445 1897.0586 1862.0362 103.0917 -212722.1997 17875.7307 0.0000 0.0000 34540.2641 -155834.8738 299.0177 -190375.1379 -155742.6266 298.7662 -146.0145 -116.1084 562826.4373 -0.2446 -0.1904 PRESSURE: 639000 19.5391 -15.0535 41.2036 -15.0525 -299.136 99.6674 41.2038 99.6691 12.0371 GPRESSURE: 639000 27.4483 8.29873 65.1747 -17.3571 -227.387 77.0106 66.4906 85.4682 25.1182 PRESSAVG: 639000 -32.243 -4.94048 -0.997127 -4.94049 -1.51263 23.8555 -0.997127 23.8555 21.8702 GPRESSAVG: 639000 -32.4257 -5.25853 -0.481581 -5.10804 -1.50694 24.1787 -1.23906 23.4145 22.1034 TIMING: 639000 CPU: 1667.47, 0.0025942/step Wall: 1667.47, 0.0025942/step, 6.74563 hours remaining, 204.445312 MB of memory in use. ENERGY: 639000 654.8616 1963.4919 1850.2485 110.3811 -212787.1316 18209.4417 0.0000 0.0000 34227.0101 -155771.6968 296.3059 -189998.7070 -155676.5056 298.9212 -89.1865 -58.2737 564448.9107 -3.9618 -3.9431 PRESSURE: 640000 -100.105 -172.232 -70.1088 -172.231 -158.564 128.221 -70.1081 128.22 -324.565 GPRESSURE: 640000 -94.9879 -132.304 -71.1142 -110.089 -133.292 89.9736 -92.4775 62.7339 -269.984 PRESSAVG: 640000 -2.27125 -23.1573 -13.6227 -23.1573 -47.9289 -10.1694 -13.6227 -10.1693 36.1912 GPRESSAVG: 640000 -1.93366 -22.7923 -13.5111 -22.9094 -48.1995 -10.4364 -13.4074 -9.48701 35.9844 TIMING: 640000 CPU: 1670.05, 0.0025792/step Wall: 1670.05, 0.0025792/step, 6.70591 hours remaining, 204.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640000 638.4636 1891.4337 1863.8499 103.8474 -212630.0462 17956.0471 0.0000 0.0000 34588.4738 -155587.9308 299.4351 -190176.4045 -155489.6572 299.1032 -194.4112 -166.0879 562565.3093 -4.6696 -4.7162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 640000 WRITING COORDINATES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1674.16 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1674.16 LDB: =============== DONE WITH MIGRATION ================ 1674.16 LDB: ============= START OF LOAD BALANCING ============== 1674.42 LDB: Largest compute 5797 load 0.022399 is 18.7% of average load 0.119463 LDB: Average compute 0.001361 is 1.1% of average load 0.119463 LDB: TIME 1674.42 LOAD: AVG 0.119463 MAX 0.176621 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.207 MB LDB: TIME 1674.42 LOAD: AVG 0.119463 MAX 0.176621 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.207 MB LDB: TIME 1674.42 LOAD: AVG 0.119463 MAX 0.176621 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1674.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1674.43 PRESSURE: 641000 -48.4803 -185.24 -83.724 -185.24 -83.1798 -6.99522 -83.7243 -6.99427 335.734 GPRESSURE: 641000 -49.897 -145.423 -141.604 -210.961 -43.5507 62.9262 -112.112 -71.6744 388.198 PRESSAVG: 641000 21.7512 20.5829 11.5212 20.583 -10.9153 22.2845 11.5212 22.2845 3.5963 GPRESSAVG: 641000 21.7084 20.4111 11.2814 20.0707 -10.8775 22.3131 11.1641 22.45 3.65138 TIMING: 641000 CPU: 1672.73, 0.00268487/step Wall: 1672.73, 0.00268487/step, 6.97991 hours remaining, 205.199219 MB of memory in use. ENERGY: 641000 641.8174 1907.6844 1840.3313 107.4679 -212782.5726 18244.4911 0.0000 0.0000 34517.1094 -155523.6711 298.8173 -190040.7805 -155435.6410 299.9812 68.0245 98.2502 563450.8930 4.8108 4.8274 PRESSURE: 642000 -32.0394 97.0504 -40.0194 97.0502 -355.661 -160.846 -40.0201 -160.846 -146.107 GPRESSURE: 642000 3.67458 32.3829 -155.139 117.651 -339.129 -237.956 45.1353 -115.138 -97.5115 PRESSAVG: 642000 -41.0465 -5.27439 -4.42746 -5.27438 44.4718 37.4584 -4.42747 37.4584 -12.3451 GPRESSAVG: 642000 -40.9646 -4.71547 -4.26187 -5.23063 44.5552 37.162 -4.07085 37.3481 -12.5448 TIMING: 642000 CPU: 1675.31, 0.00258082/step Wall: 1675.31, 0.00258082/step, 6.70871 hours remaining, 205.398438 MB of memory in use. ENERGY: 642000 633.2567 1821.7262 1858.0679 99.9769 -212696.8832 18197.1777 0.0000 0.0000 34563.1193 -155523.5584 299.2156 -190086.6778 -155420.4551 299.6068 -177.9360 -144.3219 564385.6632 -2.9733 -2.9847 PRESSURE: 643000 -103.458 -48.1187 172.152 -48.1195 -234.089 -48.9292 172.153 -48.929 -34.7741 GPRESSURE: 643000 -27.1749 -26.2572 134.22 49.291 -273.986 -97.2029 201.907 -18.0774 37.1037 PRESSAVG: 643000 4.59047 4.67693 -10.8175 4.67694 -15.9184 -18.7345 -10.8175 -18.7345 4.60586 GPRESSAVG: 643000 4.46744 4.42929 -10.9731 4.76582 -15.9959 -18.3616 -11.1389 -19.1747 4.64581 TIMING: 643000 CPU: 1677.89, 0.00257901/step Wall: 1677.89, 0.00257901/step, 6.70329 hours remaining, 205.398438 MB of memory in use. ENERGY: 643000 645.9531 1892.6095 1836.8110 89.7298 -212675.7204 17926.5115 0.0000 0.0000 34718.3954 -155565.7102 300.5598 -190284.1056 -155463.7302 298.9625 -124.1070 -88.0191 563048.6628 -2.2407 -2.2942 PRESSURE: 644000 70.5402 99.1457 -1.04049 99.147 -46.2949 -202.929 -1.03982 -202.93 163.647 GPRESSURE: 644000 91.607 88.0004 -82.2566 151.997 -3.27829 -144.573 22.6465 -197.116 199.543 PRESSAVG: 644000 -10.6528 11.2431 -1.55994 11.2431 15.3798 2.48499 -1.55995 2.48502 -16.9581 GPRESSAVG: 644000 -10.5684 10.8124 -1.32495 11.8947 15.3553 2.24942 -1.70455 2.97071 -16.844 TIMING: 644000 CPU: 1680.47, 0.00257607/step Wall: 1680.47, 0.00257607/step, 6.69491 hours remaining, 205.398438 MB of memory in use. ENERGY: 644000 597.2216 1910.5155 1868.7540 105.4453 -212729.0420 18117.8688 0.0000 0.0000 34647.6035 -155481.6333 299.9470 -190129.2368 -155388.3656 300.0988 62.6307 95.9573 563798.9238 -4.0771 -4.0190 LDB: ============= START OF LOAD BALANCING ============== 1684.49 LDB: ============== END OF LOAD BALANCING =============== 1684.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1684.5 LDB: ============= START OF LOAD BALANCING ============== 1684.75 LDB: Largest compute 5797 load 0.023696 is 19.9% of average load 0.119320 LDB: Average compute 0.001356 is 1.1% of average load 0.119320 LDB: TIME 1684.76 LOAD: AVG 0.11932 MAX 0.174793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.324 MB LDB: TIME 1684.76 LOAD: AVG 0.11932 MAX 0.174793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.324 MB LDB: TIME 1684.76 LOAD: AVG 0.11932 MAX 0.174793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1684.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1684.76 PRESSURE: 645000 -258.949 31.8093 19.4095 31.8087 137.92 -23.8526 19.4102 -23.8533 -259.477 GPRESSURE: 645000 -273.968 20.4662 49.2536 41.5774 164.523 -16.9449 57.443 61.6752 -195.947 PRESSAVG: 645000 -22.5958 -4.62654 18.7552 -4.62656 54.6367 15.3131 18.7552 15.3131 -34.9602 GPRESSAVG: 645000 -22.6666 -4.42876 18.634 -4.86451 54.6068 15.3793 19.0108 15.0699 -34.8439 TIMING: 645000 CPU: 1683.07, 0.002605/step Wall: 1683.07, 0.002605/step, 6.76938 hours remaining, 206.414062 MB of memory in use. ENERGY: 645000 638.4818 1912.7496 1848.2192 98.3589 -212643.8832 17881.1418 0.0000 0.0000 34562.6882 -155702.2437 299.2118 -190264.9319 -155604.2760 299.7012 -126.8354 -101.7976 562072.4432 -0.9731 -0.9679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 645000 WRITING COORDINATES TO RESTART FILE AT STEP 645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 646000 101.02 16.3928 -92.3996 16.3934 70.9371 32.5857 -92.3982 32.5856 -128.062 GPRESSURE: 646000 160.565 21.7066 -126.077 4.05953 84.8174 30.7449 -134.395 104.122 -101.772 PRESSAVG: 646000 -23.0609 14.9462 -11.1006 14.9461 13.3762 13.6509 -11.1006 13.6509 16.1876 GPRESSAVG: 646000 -22.9313 14.9131 -10.8209 14.9603 13.2083 13.827 -11.7211 13.4038 16.1843 TIMING: 646000 CPU: 1685.7, 0.00262252/step Wall: 1685.7, 0.00262252/step, 6.81417 hours remaining, 206.484375 MB of memory in use. ENERGY: 646000 678.0703 1860.5632 1830.0692 110.5167 -213154.3122 18299.3056 0.0000 0.0000 34601.5426 -155774.2447 299.5482 -190375.7872 -155679.7427 299.4673 14.6319 47.8704 561365.8618 2.1676 2.1538 PRESSURE: 647000 -118.846 38.8603 -38.553 38.8608 144.091 -89.0851 -38.5522 -89.0852 -43.1409 GPRESSURE: 647000 -89.0632 26.2071 -63.2149 55.0826 248.684 -40.5378 -9.61051 -107.907 -73.6376 PRESSAVG: 647000 0.164848 -2.11729 13.7301 -2.11728 3.62007 -10.8095 13.7301 -10.8096 -15.7961 GPRESSAVG: 647000 0.0107085 -1.80728 13.4572 -2.7761 3.87593 -11.0038 14.4074 -10.8793 -15.9082 TIMING: 647000 CPU: 1688.27, 0.00257464/step Wall: 1688.27, 0.00257464/step, 6.68907 hours remaining, 206.484375 MB of memory in use. ENERGY: 647000 618.7089 1878.8511 1830.8035 104.7648 -212649.8388 18043.5470 0.0000 0.0000 34672.9703 -155500.1932 300.1666 -190173.1635 -155397.7568 299.3369 -5.9652 28.6611 561650.3400 -4.0037 -4.0072 PRESSURE: 648000 -138.232 -240.628 -24.8425 -240.628 -148.036 53.9642 -24.8411 53.9641 -391.479 GPRESSURE: 648000 -132.739 -237.239 -29.0895 -202.988 -95.6158 50.9659 -62.7223 69.0826 -339.761 PRESSAVG: 648000 -7.37596 16.4772 1.91742 16.4772 6.87465 17.074 1.91742 17.074 -5.85841 GPRESSAVG: 648000 -7.61024 16.3218 1.99225 17.0786 6.84698 17.191 1.46709 17.1312 -5.95646 TIMING: 648000 CPU: 1690.85, 0.00257568/step Wall: 1690.85, 0.00257568/step, 6.69105 hours remaining, 206.484375 MB of memory in use. ENERGY: 648000 675.3431 1884.8705 1847.8500 114.9173 -212621.6455 18003.0474 0.0000 0.0000 34554.3317 -155541.2855 299.1395 -190095.6172 -155448.3063 299.5524 -225.9159 -189.3718 562951.3520 -2.1199 -2.2399 LDB: ============= START OF LOAD BALANCING ============== 1694.87 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1694.87 LDB: =============== DONE WITH MIGRATION ================ 1694.87 LDB: ============= START OF LOAD BALANCING ============== 1695.13 LDB: Largest compute 5797 load 0.023396 is 19.6% of average load 0.119461 LDB: Average compute 0.001364 is 1.1% of average load 0.119461 LDB: TIME 1695.13 LOAD: AVG 0.119461 MAX 0.173339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.188 MB LDB: TIME 1695.13 LOAD: AVG 0.119461 MAX 0.173339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.258 MB LDB: TIME 1695.13 LOAD: AVG 0.119461 MAX 0.173339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.258 MB LDB: ============== END OF LOAD BALANCING =============== 1695.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1695.14 PRESSURE: 649000 28.615 48.813 -32.9206 48.8127 106.134 -65.7434 -32.9214 -65.7446 87.0271 GPRESSURE: 649000 87.883 26.1459 15.6774 56.3945 98.8553 -43.0898 -114.544 9.78458 131.63 PRESSAVG: 649000 21.5822 -12.3103 -4.65773 -12.3102 -11.998 22.1582 -4.65774 22.1582 -23.0367 GPRESSAVG: 649000 21.7684 -12.5163 -4.66427 -12.105 -12.0959 22.201 -4.99439 22.413 -23.4298 TIMING: 649000 CPU: 1693.44, 0.00259385/step Wall: 1693.44, 0.00259385/step, 6.73753 hours remaining, 204.351562 MB of memory in use. ENERGY: 649000 644.5013 1865.3543 1858.1534 98.3417 -213082.6489 18255.5437 0.0000 0.0000 34653.3642 -155707.3902 299.9968 -190360.7544 -155613.6539 299.4313 73.9253 106.1228 561241.3216 -4.4842 -4.5858 PRESSURE: 650000 -153.335 167.993 72.432 167.993 30.4563 -98.6028 72.4324 -98.6016 -68.5661 GPRESSURE: 650000 -76.1841 114.17 113.636 191.869 56.446 -90.5116 96.4471 -79.4024 -77.3438 PRESSAVG: 650000 -20.3588 8.82607 30.7135 8.82609 19.3142 -22.7887 30.7135 -22.7887 6.13492 GPRESSAVG: 650000 -20.6557 8.9064 30.7933 8.91579 19.3737 -22.6821 31.1688 -23.3128 6.24872 TIMING: 650000 CPU: 1696.02, 0.00257905/step Wall: 1696.02, 0.00257905/step, 6.69836 hours remaining, 204.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650000 673.4340 1871.1808 1854.7935 106.5045 -212906.8507 18249.3268 0.0000 0.0000 34625.7345 -155525.8766 299.7576 -190151.6110 -155436.2033 299.2225 -63.8148 -32.3606 561642.2652 1.6968 1.6556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 650000 WRITING COORDINATES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 651000 -35.2575 116.216 -53.5473 116.216 -302.545 -79.1104 -53.5474 -79.1122 -173.282 GPRESSURE: 651000 5.80426 161.776 -8.74004 107.569 -218.553 -97.3619 -172.628 -180.936 -183.117 PRESSAVG: 651000 1.58351 42.6265 2.43671 42.6264 -4.91815 10.6713 2.43671 10.6712 16.4708 GPRESSAVG: 651000 1.61481 42.4437 1.72899 43.0351 -5.00458 10.1475 2.78565 10.8637 16.4885 TIMING: 651000 CPU: 1698.61, 0.00259496/step Wall: 1698.61, 0.00259496/step, 6.73896 hours remaining, 204.351562 MB of memory in use. ENERGY: 651000 668.2325 1815.7906 1849.2587 100.1785 -212597.4574 17945.5525 0.0000 0.0000 34693.7342 -155524.7104 300.3463 -190218.4446 -155430.3572 299.7693 -170.3616 -131.9553 563241.6929 4.3787 4.3662 PRESSURE: 652000 -8.151 3.92464 -85.1192 3.92551 163.409 28.0558 -85.1197 28.0561 -137.522 GPRESSURE: 652000 31.7307 55.2235 -58.4827 -53.8503 122.033 71.7396 -7.08988 4.51543 -30.1678 PRESSAVG: 652000 23.6377 3.16953 -28.1273 3.16953 -33.862 27.4098 -28.1273 27.4097 8.00839 GPRESSAVG: 652000 23.5959 3.6111 -27.9304 2.60154 -33.8278 27.7382 -28.5051 27.5056 8.07947 TIMING: 652000 CPU: 1701.19, 0.0025753/step Wall: 1701.19, 0.0025753/step, 6.68719 hours remaining, 204.351562 MB of memory in use. ENERGY: 652000 647.4372 1885.0102 1830.0781 106.3176 -212854.8874 18205.4162 0.0000 0.0000 34430.1137 -155750.5145 298.0641 -190180.6282 -155661.0495 299.2578 5.9121 41.1988 563093.5589 -0.7386 -0.7175 LDB: ============= START OF LOAD BALANCING ============== 1705.21 LDB: ============== END OF LOAD BALANCING =============== 1705.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1705.21 LDB: ============= START OF LOAD BALANCING ============== 1705.47 LDB: Largest compute 5798 load 0.024289 is 20.3% of average load 0.119489 LDB: Average compute 0.001353 is 1.1% of average load 0.119489 LDB: TIME 1705.47 LOAD: AVG 0.119489 MAX 0.173945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.766 MB LDB: TIME 1705.48 LOAD: AVG 0.119489 MAX 0.173945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.766 MB LDB: TIME 1705.48 LOAD: AVG 0.119489 MAX 0.173945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1705.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1705.48 PRESSURE: 653000 9.06101 79.9309 45.7709 79.9304 62.5686 29.89 45.7715 29.8895 -4.73965 GPRESSURE: 653000 63.6578 164.957 108.817 72.7191 74.1627 -39.8124 -27.6106 69.4226 21.9798 PRESSAVG: 653000 26.577 -9.03359 -3.66847 -9.03359 -20.939 15.7594 -3.66848 15.7595 10.4405 GPRESSAVG: 653000 26.7097 -8.93842 -3.36717 -9.28062 -20.9681 15.4645 -3.51163 15.7342 10.1623 TIMING: 653000 CPU: 1703.77, 0.00258544/step Wall: 1703.77, 0.00258544/step, 6.71282 hours remaining, 206.414062 MB of memory in use. ENERGY: 653000 654.0383 1923.9370 1858.2737 91.4987 -212805.6765 18118.8093 0.0000 0.0000 34434.9879 -155724.1317 298.1063 -190159.1196 -155632.5972 299.1958 22.2966 53.2668 561798.3400 5.3595 5.3013 PRESSURE: 654000 -226.796 37.8286 82.6922 37.8279 24.6703 66.0744 82.6912 66.0727 87.9182 GPRESSURE: 654000 -143.269 -25.1654 132.18 6.26366 23.5526 86.1674 26.2275 32.0193 93.9244 PRESSAVG: 654000 -11.2998 -12.0479 -12.6629 -12.0479 6.2436 3.846 -12.6629 3.84598 0.601082 GPRESSAVG: 654000 -11.4088 -12.5983 -13.1142 -11.4136 6.5756 4.07032 -12.464 3.79794 0.641258 TIMING: 654000 CPU: 1706.35, 0.00257388/step Wall: 1706.35, 0.00257388/step, 6.68207 hours remaining, 206.425781 MB of memory in use. ENERGY: 654000 658.3975 1915.4139 1852.1581 101.5225 -212716.8305 17985.6109 0.0000 0.0000 34483.6437 -155720.0840 298.5276 -190203.7277 -155625.7557 299.3440 -38.0693 -8.5972 561746.7657 -1.4850 -1.3973 PRESSURE: 655000 196.72 94.4892 10.5278 94.488 344.875 26.4464 10.5276 26.4461 139.106 GPRESSURE: 655000 249.094 112.327 -30.6307 48.1596 351.697 27.6383 53.3668 174.565 176.007 PRESSAVG: 655000 -19.6405 38.0598 5.18233 38.0598 -9.6361 -2.17347 5.18233 -2.17352 26.7922 GPRESSAVG: 655000 -19.521 37.9365 5.31148 38.5551 -9.72875 -2.05414 4.81447 -2.6044 26.734 TIMING: 655000 CPU: 1708.93, 0.00258289/step Wall: 1708.93, 0.00258289/step, 6.70476 hours remaining, 206.425781 MB of memory in use. ENERGY: 655000 623.8176 1932.2531 1851.1127 111.4764 -212881.5277 18212.0682 0.0000 0.0000 34550.4656 -155600.3341 299.1060 -190150.7997 -155507.3284 299.4275 226.9005 258.9329 560332.8960 -0.8281 -0.8386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 655000 WRITING COORDINATES TO RESTART FILE AT STEP 655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 656000 199.777 0.813717 -173.623 0.813467 -166.835 -47.6798 -173.624 -47.681 155.858 GPRESSURE: 656000 222.77 -30.5067 -141.395 -66.0168 -129.236 30.331 -185.783 -24.9675 199.625 PRESSAVG: 656000 -11.9111 36.9011 -40.0691 36.9011 23.1199 -2.57138 -40.0691 -2.57139 -24.5741 GPRESSAVG: 656000 -12.0737 37.1762 -39.7015 36.6159 23.2378 -2.73049 -40.2724 -2.39056 -24.5394 TIMING: 656000 CPU: 1711.57, 0.00264182/step Wall: 1711.57, 0.00264182/step, 6.85699 hours remaining, 206.550781 MB of memory in use. ENERGY: 656000 657.6277 1887.6707 1867.1499 113.0014 -213018.6744 18392.5205 0.0000 0.0000 34428.1253 -155672.5790 298.0469 -190100.7043 -155580.2324 299.5254 62.9330 97.7200 562452.5771 -4.4551 -4.4584 LDB: ============= START OF LOAD BALANCING ============== 1715.6 LDB: ============== END OF LOAD BALANCING =============== 1715.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1715.6 LDB: ============= START OF LOAD BALANCING ============== 1715.86 LDB: Largest compute 5797 load 0.023571 is 19.7% of average load 0.119461 LDB: Average compute 0.001356 is 1.1% of average load 0.119461 LDB: TIME 1715.86 LOAD: AVG 0.119461 MAX 0.172246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.68 MB LDB: TIME 1715.86 LOAD: AVG 0.119461 MAX 0.172246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.754 MB LDB: TIME 1715.86 LOAD: AVG 0.119461 MAX 0.172246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1715.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1715.87 PRESSURE: 657000 -125.288 86.2173 169.188 86.2179 1.01619 54.5275 169.188 54.5268 -112.553 GPRESSURE: 657000 -126.556 1.67417 61.0712 74.8683 90.2289 54.5178 229.507 53.6886 -95.0127 PRESSAVG: 657000 31.2026 -3.04736 9.78607 -3.04736 -39.1941 -13.3148 9.78606 -13.3148 11.9897 GPRESSAVG: 657000 31.1481 -2.91688 9.28995 -3.05339 -38.8902 -13.3063 10.1932 -13.2023 11.8028 TIMING: 657000 CPU: 1714.16, 0.00258946/step Wall: 1714.16, 0.00258946/step, 6.72036 hours remaining, 204.101562 MB of memory in use. ENERGY: 657000 628.3748 1890.7596 1852.9183 107.4196 -212413.3980 18066.4698 0.0000 0.0000 34474.7559 -155392.7001 298.4506 -189867.4559 -155294.7002 299.2596 -78.9413 -43.7800 564229.0772 1.3327 1.3536 PRESSURE: 658000 -8.74298 -5.55177 -35.4398 -5.55166 58.2789 107.788 -35.4411 107.789 -69.6388 GPRESSURE: 658000 -30.2648 -14.8918 -7.50065 -104.692 110.357 69.8823 -21.692 68.5332 -1.09112 PRESSAVG: 658000 20.7659 -2.40821 27.6777 -2.40826 -7.58467 -3.61617 27.6777 -3.6162 4.25033 GPRESSAVG: 658000 21.0382 -2.66692 27.8683 -2.64747 -8.02491 -3.44809 27.6394 -3.34218 4.23995 TIMING: 658000 CPU: 1716.75, 0.00258435/step Wall: 1716.75, 0.00258435/step, 6.7064 hours remaining, 204.101562 MB of memory in use. ENERGY: 658000 665.2601 1933.2765 1854.3738 113.0075 -212860.4523 18153.1141 0.0000 0.0000 34517.8523 -155623.5680 298.8237 -190141.4203 -155534.1492 299.6833 -6.7009 26.3337 561626.4159 5.8105 5.7511 PRESSURE: 659000 208.715 -32.8669 36.1904 -32.8663 -3.61745 39.6142 36.1904 39.6124 -180.43 GPRESSURE: 659000 243.7 -48.9083 -56.0255 -30.4544 -20.4216 34.4925 134.66 58.0219 -106.061 PRESSAVG: 659000 1.14629 -8.35574 26.8687 -8.35574 -11.3415 12.3049 26.8687 12.305 15.7559 GPRESSAVG: 659000 1.2257 -8.04045 26.7472 -8.74212 -11.314 12.0423 26.2433 12.3431 15.7769 TIMING: 659000 CPU: 1719.33, 0.00258093/step Wall: 1719.33, 0.00258093/step, 6.69679 hours remaining, 204.101562 MB of memory in use. ENERGY: 659000 637.4403 1874.2827 1852.4087 103.8170 -213020.5632 18106.7480 0.0000 0.0000 34789.8697 -155655.9967 301.1786 -190445.8665 -155565.5254 299.0695 8.2223 39.0723 559878.2357 1.8536 1.8962 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 660000 WRITING COORDINATES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART COORDINATES PRESSURE: 660000 -101.581 6.69091 -24.581 6.69114 -47.1375 -3.70931 -24.5808 -3.71085 52.3417 GPRESSURE: 660000 -34.7282 86.2796 -56.498 19.9679 -26.0769 -1.35312 4.61476 0.0832316 63.1233 PRESSAVG: 660000 11.8705 11.6992 30.957 11.6992 19.8879 -6.65861 30.957 -6.65862 -18.8669 GPRESSAVG: 660000 11.5765 12.0006 30.6682 11.707 20.1419 -6.63918 31.8008 -6.28502 -18.6208 TIMING: 660000 CPU: 1721.93, 0.00259921/step Wall: 1721.93, 0.00259921/step, 6.7435 hours remaining, 204.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660000 650.1634 1884.4365 1866.2425 119.1492 -213074.6323 18113.2962 0.0000 0.0000 34607.5653 -155833.7792 299.6004 -190441.3444 -155737.5704 299.1898 -32.1257 0.7727 561382.9449 4.2972 4.3659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 660000 WRITING VELOCITIES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1725.96 LDB: ============== END OF LOAD BALANCING =============== 1725.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1725.96 LDB: ============= START OF LOAD BALANCING ============== 1726.22 LDB: Largest compute 5797 load 0.023750 is 19.9% of average load 0.119507 LDB: Average compute 0.001353 is 1.1% of average load 0.119507 LDB: TIME 1726.22 LOAD: AVG 0.119507 MAX 0.172816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.645 MB LDB: TIME 1726.22 LOAD: AVG 0.119507 MAX 0.172816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.715 MB LDB: TIME 1726.22 LOAD: AVG 0.119507 MAX 0.172816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1726.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1726.23 PRESSURE: 661000 212.214 87.4052 82.2892 87.4048 -190.244 -27.2095 82.2899 -27.2086 -241.201 GPRESSURE: 661000 197.326 119.051 167.54 83.0774 -138.919 -57.9785 121.859 -113.352 -190.342 PRESSAVG: 661000 -7.95549 31.5315 2.48046 31.5315 -11.7875 -4.66816 2.4805 -4.66814 48.7611 GPRESSAVG: 661000 -7.54317 31.3129 2.83181 31.8001 -11.9176 -4.77091 2.3228 -4.62753 48.5564 TIMING: 661000 CPU: 1724.52, 0.00259765/step Wall: 1724.52, 0.00259765/step, 6.73874 hours remaining, 204.730469 MB of memory in use. ENERGY: 661000 647.2918 1858.6394 1853.7007 103.8673 -212998.6783 18133.2789 0.0000 0.0000 34606.0815 -155795.8186 299.5875 -190401.9001 -155693.8173 299.6899 -73.0766 -43.9785 561679.0013 9.6727 9.6985 PRESSURE: 662000 272.132 87.9393 100.604 87.9393 153.418 134.862 100.604 134.862 5.29472 GPRESSURE: 662000 290.644 93.0847 82.8856 81.9785 154.509 110.801 122.369 65.8467 63.1343 PRESSAVG: 662000 23.6231 0.987401 -10.7995 0.987455 7.72747 -7.14891 -10.7995 -7.14896 -21.1065 GPRESSAVG: 662000 23.521 1.57645 -11.2458 0.826739 7.81703 -7.28956 -10.5159 -7.03001 -21.0741 TIMING: 662000 CPU: 1727.11, 0.00258353/step Wall: 1727.11, 0.00258353/step, 6.70139 hours remaining, 204.730469 MB of memory in use. ENERGY: 662000 658.6738 2011.8505 1862.0075 99.3981 -213437.5435 18393.8269 0.0000 0.0000 34467.3054 -155944.4813 298.3861 -190411.7868 -155853.3939 298.8177 143.6148 169.4291 560315.7914 3.4147 3.4213 PRESSURE: 663000 -63.9646 152.24 197.903 152.24 18.1705 -15.5792 197.902 -15.5776 149.875 GPRESSURE: 663000 -33.895 134.447 193.655 217.21 31.761 81.6381 191.324 12.6284 201.432 PRESSAVG: 663000 35.8634 0.122723 25.989 0.122683 -6.38638 -17.25 25.989 -17.2501 -5.37812 GPRESSAVG: 663000 35.952 -0.394565 26.8953 0.253592 -6.41518 -16.734 25.2753 -17.5728 -5.61291 TIMING: 663000 CPU: 1729.69, 0.00257891/step Wall: 1729.69, 0.00257891/step, 6.68869 hours remaining, 204.730469 MB of memory in use. ENERGY: 663000 651.8418 1880.9989 1880.9895 115.8200 -212705.3762 18208.6396 0.0000 0.0000 34326.7899 -155640.2966 297.1697 -189967.0865 -155545.0568 299.3019 34.6937 66.4325 562168.8300 8.0330 7.9746 PRESSURE: 664000 -196.834 -72.1559 17.9975 -72.1565 135.234 -51.2529 17.9968 -51.2541 186.875 GPRESSURE: 664000 -171.037 -75.7414 -90.8096 -12.619 143.66 -18.8548 94.6192 -75.2517 253.847 PRESSAVG: 664000 25.1822 -11.2426 14.0798 -11.2425 33.4001 -14.1972 14.0798 -14.1972 -43.0508 GPRESSAVG: 664000 24.9853 -11.1095 13.6845 -11.0514 33.3236 -14.2802 14.6408 -14.2075 -43.0212 TIMING: 664000 CPU: 1732.26, 0.00257255/step Wall: 1732.26, 0.00257255/step, 6.67148 hours remaining, 204.730469 MB of memory in use. ENERGY: 664000 591.0889 1858.7229 1855.9374 103.0758 -212642.4090 18189.8880 0.0000 0.0000 34564.2535 -155479.4424 299.2254 -190043.6959 -155385.6024 299.3274 41.7579 75.4903 562261.5178 5.1772 5.0959 LDB: ============= START OF LOAD BALANCING ============== 1736.28 LDB: ============== END OF LOAD BALANCING =============== 1736.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1736.28 LDB: ============= START OF LOAD BALANCING ============== 1736.55 LDB: Largest compute 5797 load 0.024149 is 20.2% of average load 0.119459 LDB: Average compute 0.001361 is 1.1% of average load 0.119459 LDB: TIME 1736.55 LOAD: AVG 0.119459 MAX 0.174817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.938 MB LDB: TIME 1736.55 LOAD: AVG 0.119459 MAX 0.174817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.195 MB LDB: TIME 1736.55 LOAD: AVG 0.119459 MAX 0.174817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.195 MB LDB: ============== END OF LOAD BALANCING =============== 1736.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1736.56 PRESSURE: 665000 -251.973 199.35 141.182 199.349 -0.706492 83.8002 141.181 83.8011 -24.9743 GPRESSURE: 665000 -223.72 165.041 87.6835 198.622 47.6937 49.0264 99.1463 179.502 -11.4916 PRESSAVG: 665000 11.1819 -8.00621 11.31 -8.0062 -18.1198 -19.8779 11.31 -19.8779 25.9753 GPRESSAVG: 665000 11.3671 -7.98381 11.2608 -8.41863 -18.0174 -19.7281 10.9359 -19.4333 25.5247 TIMING: 665000 CPU: 1734.86, 0.00259616/step Wall: 1734.86, 0.00259616/step, 6.73198 hours remaining, 205.074219 MB of memory in use. ENERGY: 665000 627.3864 1845.2156 1862.8370 111.1888 -213045.6893 18287.5842 0.0000 0.0000 34624.5150 -155686.9623 299.7471 -190311.4773 -155596.7080 299.3163 -92.5514 -62.5060 563430.1659 6.3458 6.2914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 665000 WRITING COORDINATES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 666000 53.5496 -1.56089 -28.842 -1.56109 139.356 -121.856 -28.8412 -121.855 262.28 GPRESSURE: 666000 67.8323 81.1202 -57.9208 -82.2984 198.549 -160.775 -11.0585 -137.714 286.52 PRESSAVG: 666000 -39.594 8.42129 10.9071 8.42131 -2.8431 -17.5881 10.9071 -17.5882 63.9055 GPRESSAVG: 666000 -39.2923 8.32644 11.0451 8.4772 -3.24798 -17.4442 10.9636 -18.1492 64.0728 TIMING: 666000 CPU: 1737.45, 0.00259527/step Wall: 1737.45, 0.00259527/step, 6.72896 hours remaining, 205.074219 MB of memory in use. ENERGY: 666000 633.2384 1805.3231 1815.6295 104.0612 -213518.6817 18564.3288 0.0000 0.0000 34775.5609 -155820.5397 301.0547 -190596.1006 -155730.7154 299.3695 151.7286 184.3004 562445.6446 7.1561 7.1775 PRESSURE: 667000 -49.5623 18.2851 160.163 18.2855 -205.993 -65.0941 160.163 -65.0931 128.927 GPRESSURE: 667000 -18.1202 43.3279 202.1 33.0338 -165.009 -126.093 133.802 -82.9643 150.808 PRESSAVG: 667000 -36.38 16.4835 -17.1733 16.4834 22.2443 12.8597 -17.1734 12.8596 30.7306 GPRESSAVG: 667000 -36.6706 16.7362 -17.205 16.673 22.2423 12.684 -17.031 12.8784 30.4305 TIMING: 667000 CPU: 1740.03, 0.00257907/step Wall: 1740.03, 0.00257907/step, 6.68625 hours remaining, 205.074219 MB of memory in use. ENERGY: 667000 645.3181 1883.4454 1843.7510 96.7848 -213022.4743 18358.9526 0.0000 0.0000 34526.9423 -155667.2801 298.9024 -190194.2224 -155571.0990 299.1598 -42.2095 -10.7737 564532.4750 5.5316 5.3341 PRESSURE: 668000 -32.2831 114.728 65.0445 114.727 -67.7966 42.069 65.0441 42.0692 273.61 GPRESSURE: 668000 23.4164 78.8536 144.553 125.8 -44.9187 33.2699 39.5624 108.548 281.08 PRESSAVG: 668000 7.05519 4.61626 0.622856 4.61625 15.8985 15.5415 0.622839 15.5415 -27.647 GPRESSAVG: 668000 6.93176 4.23682 0.467596 4.51785 15.9524 15.4497 0.93494 15.9503 -27.4685 TIMING: 668000 CPU: 1742.61, 0.00258137/step Wall: 1742.61, 0.00258137/step, 6.69147 hours remaining, 205.074219 MB of memory in use. ENERGY: 668000 627.7898 1866.2785 1836.0764 109.5022 -212965.7398 18393.9696 0.0000 0.0000 34521.6967 -155610.4266 298.8570 -190132.1233 -155512.6956 299.3805 57.8434 86.5261 563802.5107 -1.5644 -1.5281 LDB: ============= START OF LOAD BALANCING ============== 1746.64 LDB: ============== END OF LOAD BALANCING =============== 1746.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1746.64 LDB: ============= START OF LOAD BALANCING ============== 1746.89 LDB: Largest compute 5797 load 0.024574 is 20.6% of average load 0.119319 LDB: Average compute 0.001368 is 1.1% of average load 0.119319 LDB: TIME 1746.9 LOAD: AVG 0.119319 MAX 0.170402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.168 MB LDB: TIME 1746.9 LOAD: AVG 0.119319 MAX 0.170402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.168 MB LDB: TIME 1746.9 LOAD: AVG 0.119319 MAX 0.170402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.168 MB LDB: ============== END OF LOAD BALANCING =============== 1746.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1746.91 PRESSURE: 669000 -252.772 -149.998 -41.0262 -149.998 -57.8439 -119.961 -41.0253 -119.96 -454.02 GPRESSURE: 669000 -193.082 -78.7828 -84.9817 -122.498 -60.8013 -114.088 14.9114 -142.043 -407.066 PRESSAVG: 669000 -43.3421 -10.2215 5.39647 -10.2215 24.2667 4.53507 5.39644 4.53503 12.8549 GPRESSAVG: 669000 -43.1055 -9.78213 5.4217 -10.3879 24.1756 4.72324 5.09615 4.1777 12.684 TIMING: 669000 CPU: 1745.2, 0.00258927/step Wall: 1745.2, 0.00258927/step, 6.71125 hours remaining, 206.289062 MB of memory in use. ENERGY: 669000 642.2955 1922.9308 1877.4093 105.8888 -212462.0043 17790.5346 0.0000 0.0000 34560.8653 -155562.0799 299.1961 -190122.9452 -155470.3926 299.5172 -254.8787 -220.3164 564057.8499 -2.0735 -2.0820 PRESSURE: 670000 -73.087 82.6631 -154.395 82.6627 -90.2136 29.9007 -154.395 29.8995 -243.708 GPRESSURE: 670000 -10.0302 132.762 -187.238 12.1106 -65.725 47.1778 -175.714 82.6207 -223.356 PRESSAVG: 670000 -13.6214 33.5582 -4.63882 33.5582 -8.68108 6.23668 -4.63881 6.23671 19.7402 GPRESSAVG: 670000 -13.7541 33.3052 -4.52947 33.6283 -8.35116 6.45331 -4.6791 6.28327 19.7363 TIMING: 670000 CPU: 1747.77, 0.00257101/step Wall: 1747.77, 0.00257101/step, 6.66321 hours remaining, 206.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670000 616.8302 1878.6052 1861.8354 112.1671 -212083.1393 17798.0816 0.0000 0.0000 34486.8216 -155328.7982 298.5551 -189815.6198 -155226.5664 300.4183 -135.6694 -99.7037 562066.7850 -0.8541 -0.7897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 670000 WRITING COORDINATES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 671000 126.578 1.81594 -13.7449 1.81617 14.6749 -123.922 -13.7451 -123.921 -340.178 GPRESSURE: 671000 189.888 6.49545 30.3208 -13.4172 8.32775 -107.968 -16.3586 -164.942 -300.9 PRESSAVG: 671000 1.87592 -9.38099 -24.5918 -9.38097 29.376 29.0876 -24.5918 29.0876 -4.83116 GPRESSAVG: 671000 2.01229 -9.36405 -24.3805 -9.00933 29.173 29.0459 -24.3887 28.6668 -4.77625 TIMING: 671000 CPU: 1750.43, 0.00266266/step Wall: 1750.43, 0.00266266/step, 6.89999 hours remaining, 206.414062 MB of memory in use. ENERGY: 671000 682.1042 1917.3561 1871.7241 104.7070 -212370.9675 18056.7702 0.0000 0.0000 34538.6410 -155199.6649 299.0037 -189738.3059 -155110.9079 300.7851 -66.3083 -34.2279 562768.5576 8.8069 8.8030 PRESSURE: 672000 -225.116 -18.0026 167.112 -18.0018 -405.102 10.0571 167.112 10.0577 -188.671 GPRESSURE: 672000 -212.259 -93.4464 95.8682 37.2822 -337.794 25.2141 205.576 78.1894 -169.255 PRESSAVG: 672000 14.9573 14.7949 28.4972 14.7949 5.231 6.54644 28.4973 6.54641 -17.9829 GPRESSAVG: 672000 14.6903 14.6552 28.2623 15.0575 5.45324 6.30756 27.8904 6.96589 -18.0669 TIMING: 672000 CPU: 1753.02, 0.00258478/step Wall: 1753.02, 0.00258478/step, 6.69744 hours remaining, 206.414062 MB of memory in use. ENERGY: 672000 674.8900 1873.8039 1844.7010 114.6835 -212023.9792 17568.4695 0.0000 0.0000 34629.0997 -155318.3317 299.7868 -189947.4314 -155224.4639 300.4576 -272.9631 -239.7694 562032.8341 0.7351 0.6922 LDB: ============= START OF LOAD BALANCING ============== 1757.05 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1757.05 LDB: =============== DONE WITH MIGRATION ================ 1757.05 LDB: ============= START OF LOAD BALANCING ============== 1757.3 LDB: Largest compute 5798 load 0.023060 is 19.3% of average load 0.119390 LDB: Average compute 0.001360 is 1.1% of average load 0.119390 LDB: TIME 1757.31 LOAD: AVG 0.11939 MAX 0.169289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.094 MB LDB: TIME 1757.31 LOAD: AVG 0.11939 MAX 0.169289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.098 MB LDB: TIME 1757.31 LOAD: AVG 0.11939 MAX 0.169289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.098 MB LDB: ============== END OF LOAD BALANCING =============== 1757.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1757.31 PRESSURE: 673000 -55.3132 146.817 -32.3946 146.818 195.001 59.6665 -32.3932 59.6676 -127.141 GPRESSURE: 673000 -39.8502 144.507 23.7379 86.2257 250.784 122.451 -76.0034 -66.449 -102.305 PRESSAVG: 673000 24.1832 -14.5913 16.1296 -14.5913 -41.3854 7.89057 16.1296 7.89056 23.5245 GPRESSAVG: 673000 24.1983 -14.3707 16.3204 -14.6289 -41.4823 7.92139 16.4529 7.60812 23.3697 TIMING: 673000 CPU: 1755.61, 0.00259281/step Wall: 1755.61, 0.00259281/step, 6.71754 hours remaining, 204.804688 MB of memory in use. ENERGY: 673000 627.5149 1877.8103 1865.3546 114.0834 -212825.7017 18122.0214 0.0000 0.0000 34707.7070 -155511.2102 300.4673 -190218.9172 -155417.8496 300.4586 4.1822 36.2094 563757.5843 2.1074 2.0286 PRESSURE: 674000 296.831 111.265 67.4124 111.265 -91.2657 79.8395 67.4132 79.8409 -295.896 GPRESSURE: 674000 322.554 58.0199 124.115 134.487 -39.1707 33.8894 25.8456 69.1811 -269.947 PRESSAVG: 674000 36.7159 21.3543 16.3785 21.3543 -14.1274 -4.88981 16.3785 -4.88978 -18.1618 GPRESSAVG: 674000 36.7088 21.3081 16.7234 20.7172 -14.2364 -5.04017 16.1107 -5.08243 -18.2745 TIMING: 674000 CPU: 1758.19, 0.00257398/step Wall: 1758.19, 0.00257398/step, 6.66805 hours remaining, 205.007812 MB of memory in use. ENERGY: 674000 662.2297 1878.7410 1841.9893 105.5643 -212422.0264 17966.5532 0.0000 0.0000 34422.9855 -155543.9635 298.0024 -189966.9490 -155448.9972 299.7596 -30.1102 4.4789 561036.6923 1.4756 1.3993 PRESSURE: 675000 -180.414 -30.5959 43.857 -30.5957 187.212 -143.12 43.8571 -143.12 89.3427 GPRESSURE: 675000 -128.773 -17.9752 11.0222 -27.3179 195.257 -186.949 28.7343 -200.654 134.568 PRESSAVG: 675000 9.95204 6.3752 25.7982 6.3752 4.95637 -9.72598 25.7982 -9.726 -20.2337 GPRESSAVG: 675000 9.99732 6.33116 25.8636 7.14021 4.93425 -9.83519 26.1899 -9.18572 -20.2273 TIMING: 675000 CPU: 1760.76, 0.00257341/step Wall: 1760.76, 0.00257341/step, 6.66584 hours remaining, 205.007812 MB of memory in use. ENERGY: 675000 653.7573 1877.1810 1873.6334 119.0412 -212828.1482 18231.6942 0.0000 0.0000 34547.8110 -155525.0301 299.0831 -190072.8412 -155433.8126 299.8611 32.0469 67.0175 561580.0027 -1.7751 -1.7652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 675000 WRITING COORDINATES TO RESTART FILE AT STEP 675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 676000 -209.701 133.678 300.008 133.678 -79.483 91.9229 300.008 91.9231 -245.069 GPRESSURE: 676000 -127.985 186.415 240.136 75.472 -95.6648 106.125 366.902 79.5389 -224.519 PRESSAVG: 676000 9.19649 25.4666 -4.62119 25.4666 19.0415 16.4459 -4.62119 16.4459 -15.4499 GPRESSAVG: 676000 9.26142 26.1859 -5.00797 25.0095 19.23 16.5585 -4.66022 16.2468 -15.6403 TIMING: 676000 CPU: 1763.37, 0.00260756/step Wall: 1763.37, 0.00260756/step, 6.75359 hours remaining, 205.007812 MB of memory in use. ENERGY: 676000 649.3053 1877.2584 1867.4255 101.2967 -212022.6828 17728.8985 0.0000 0.0000 34572.1789 -155226.3195 299.2940 -189798.4984 -155137.4344 300.6269 -178.0842 -149.3897 561834.6472 4.2627 4.2837 LDB: ============= START OF LOAD BALANCING ============== 1767.39 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1767.39 LDB: =============== DONE WITH MIGRATION ================ 1767.39 LDB: ============= START OF LOAD BALANCING ============== 1767.65 LDB: Largest compute 5798 load 0.024037 is 20.1% of average load 0.119366 LDB: Average compute 0.001364 is 1.1% of average load 0.119366 LDB: TIME 1767.66 LOAD: AVG 0.119366 MAX 0.174768 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.824 MB LDB: TIME 1767.66 LOAD: AVG 0.119366 MAX 0.174768 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.824 MB LDB: TIME 1767.66 LOAD: AVG 0.119366 MAX 0.174768 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1767.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1767.66 PRESSURE: 677000 -130.71 -94.7648 122.831 -94.764 -62.6879 13.2992 122.831 13.2994 93.8401 GPRESSURE: 677000 -58.332 -19.7506 171.311 -147.528 -17.851 -52.0706 107.611 63.2155 80.9808 PRESSAVG: 677000 4.13378 -1.40745 8.87559 -1.40744 17.379 -11.0765 8.87558 -11.0765 -13.016 GPRESSAVG: 677000 4.1668 -1.68947 9.32097 -1.08735 17.3216 -11.0118 8.5945 -11.3161 -13.0507 TIMING: 677000 CPU: 1765.96, 0.00259753/step Wall: 1765.96, 0.00259753/step, 6.72688 hours remaining, 206.863281 MB of memory in use. ENERGY: 677000 620.8706 1875.4592 1833.0193 114.3086 -212755.6629 18187.5408 0.0000 0.0000 34685.7466 -155438.7177 300.2772 -190124.4644 -155343.4022 300.6680 -33.1861 1.5993 563946.6649 2.8323 2.8126 PRESSURE: 678000 26.2545 -19.9357 137.493 -19.9362 6.25766 62.7808 137.494 62.781 -102.738 GPRESSURE: 678000 39.4806 33.1426 93.9511 -90.0795 68.1968 77.2305 34.7872 56.5446 -75.1622 PRESSAVG: 678000 16.1944 35.6244 10.3002 35.6244 -20.4568 11.8229 10.3002 11.8228 6.48495 GPRESSAVG: 678000 16.2706 35.6744 10.1972 35.9718 -20.4614 11.684 10.2139 11.4305 6.6583 TIMING: 678000 CPU: 1768.55, 0.00258077/step Wall: 1768.55, 0.00258077/step, 6.68275 hours remaining, 206.933594 MB of memory in use. ENERGY: 678000 614.0297 1938.2619 1849.9028 102.4611 -212699.1535 17973.0532 0.0000 0.0000 34605.5686 -155615.8763 299.5831 -190221.4449 -155514.7273 299.3810 -23.4087 10.8384 562566.2658 0.7408 0.8225 PRESSURE: 679000 101.185 -75.6939 109.408 -75.6951 61.718 26.6154 109.408 26.6169 -91.8555 GPRESSURE: 679000 75.4452 -55.7239 125.377 -129.22 71.8433 14.1051 59.2982 71.1267 22.1623 PRESSAVG: 679000 37.9599 22.6974 21.4545 22.6974 -19.7155 21.3062 21.4545 21.3062 -16.5834 GPRESSAVG: 679000 37.7372 22.8302 21.2552 22.3439 -19.5133 21.3788 22.0429 21.6823 -16.5882 TIMING: 679000 CPU: 1771.13, 0.00258421/step Wall: 1771.13, 0.00258421/step, 6.69094 hours remaining, 206.933594 MB of memory in use. ENERGY: 679000 640.9787 1832.0153 1837.7679 111.7745 -213292.5177 18453.3194 0.0000 0.0000 34390.9917 -156025.6702 297.7255 -190416.6620 -155932.6284 298.8574 23.6824 56.4836 562872.8047 0.5537 0.5452 PRESSURE: 680000 -50.1587 -241.158 -94.7833 -241.159 -107.787 106.792 -94.7832 106.792 -79.3688 GPRESSURE: 680000 -45.8612 -199.939 -43.2548 -185.824 -58.7892 168.65 -92.1687 -1.49573 -34.8038 PRESSAVG: 680000 -2.2222 -9.39991 -17.0811 -9.39986 -22.2538 28.774 -17.0811 28.774 2.74384 GPRESSAVG: 680000 -2.10123 -9.55273 -17.2827 -9.13804 -22.089 28.5092 -17.0152 28.6804 2.29788 TIMING: 680000 CPU: 1773.71, 0.00258259/step Wall: 1773.71, 0.00258259/step, 6.68604 hours remaining, 206.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680000 618.0702 1877.7653 1856.3209 112.1083 -212730.1475 18157.4463 0.0000 0.0000 34567.3777 -155541.0588 299.2524 -190108.4365 -155445.9367 298.9733 -79.1050 -46.4847 562582.6663 -7.2441 -7.2974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 680000 WRITING COORDINATES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1777.75 LDB: ============== END OF LOAD BALANCING =============== 1777.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1777.76 LDB: ============= START OF LOAD BALANCING ============== 1778.02 LDB: Largest compute 5797 load 0.023922 is 20.0% of average load 0.119388 LDB: Average compute 0.001362 is 1.1% of average load 0.119388 LDB: TIME 1778.02 LOAD: AVG 0.119388 MAX 0.177562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.855 MB LDB: TIME 1778.02 LOAD: AVG 0.119388 MAX 0.177562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.855 MB LDB: TIME 1778.02 LOAD: AVG 0.119388 MAX 0.177562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.855 MB LDB: ============== END OF LOAD BALANCING =============== 1778.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1778.03 PRESSURE: 681000 36.3353 -24.0287 -25.2457 -24.0291 -233.263 -12.921 -25.2451 -12.9219 -245.407 GPRESSURE: 681000 3.20525 4.78185 96.6894 -46.3285 -170.425 14.7534 -102.311 -12.159 -179.703 PRESSAVG: 681000 36.4447 10.2398 29.587 10.2398 -11.0942 -7.63529 29.587 -7.63524 -35.3092 GPRESSAVG: 681000 36.6283 10.5466 30.1358 10.2573 -11.4475 -7.62538 28.963 -7.32567 -35.2829 TIMING: 681000 CPU: 1776.32, 0.00261139/step Wall: 1776.32, 0.00261139/step, 6.75987 hours remaining, 205.636719 MB of memory in use. ENERGY: 681000 647.5585 1918.8940 1810.2887 102.1948 -212855.4076 17932.4523 0.0000 0.0000 34775.5253 -155668.4939 301.0544 -190444.0193 -155573.4631 299.8973 -147.4449 -115.6412 561457.1240 -3.3196 -3.3674 PRESSURE: 682000 -7.47903 29.9812 132.383 29.9792 -40.647 15.865 132.382 15.8659 58.6957 GPRESSURE: 682000 79.3815 89.7444 150.402 -17.7379 3.11376 8.12861 142.496 26.0236 36.7649 PRESSAVG: 682000 -5.56107 3.53149 18.187 3.53151 2.40164 -0.878049 18.1869 -0.878011 11.3132 GPRESSAVG: 682000 -5.96974 3.29847 18.1907 3.62076 2.62819 -0.706194 18.3571 -1.38492 11.4265 TIMING: 682000 CPU: 1778.9, 0.00257536/step Wall: 1778.9, 0.00257536/step, 6.6659 hours remaining, 205.839844 MB of memory in use. ENERGY: 682000 646.9687 1865.4312 1848.5550 106.2802 -212917.9276 18189.4919 0.0000 0.0000 34531.2499 -155729.9507 298.9397 -190261.2006 -155635.7595 299.4304 3.5232 39.7534 562346.0517 2.7179 2.6950 PRESSURE: 683000 101.93 -37.9216 -78.5153 -37.9205 117.414 -26.7922 -78.5158 -26.7934 -87.5308 GPRESSURE: 683000 102.711 -50.941 -138.279 -82.874 155.396 -79.3686 -27.7018 22.5549 -40.6375 PRESSAVG: 683000 -20.2534 31.7289 2.52482 31.729 5.30707 -35.6729 2.52481 -35.6728 5.76258 GPRESSAVG: 683000 -19.9641 31.7741 2.46866 31.5907 5.29031 -35.9633 2.64315 -35.303 5.62794 TIMING: 683000 CPU: 1781.47, 0.00257205/step Wall: 1781.47, 0.00257205/step, 6.6566 hours remaining, 205.839844 MB of memory in use. ENERGY: 683000 629.8808 1843.4521 1844.7225 114.9648 -213097.2449 18247.5846 0.0000 0.0000 34364.7856 -156051.8543 297.4986 -190416.6400 -155950.0224 298.4851 43.9376 72.4898 562697.5909 -3.0612 -3.0153 PRESSURE: 684000 307.76 -137.662 -93.74 -137.662 35.9867 -44.1281 -93.7403 -44.1273 41.1966 GPRESSURE: 684000 342.584 -230.163 -36.0901 -59.2776 52.5279 3.5568 -118.259 32.7618 98.9064 PRESSAVG: 684000 -23.0429 -4.98008 -25.1311 -4.98006 15.1791 -15.6462 -25.1311 -15.6462 25.1822 GPRESSAVG: 684000 -23.327 -4.99547 -25.3815 -4.89609 15.0238 -15.1949 -25.2832 -15.9573 25.4977 TIMING: 684000 CPU: 1784.05, 0.00257568/step Wall: 1784.05, 0.00257568/step, 6.66529 hours remaining, 205.839844 MB of memory in use. ENERGY: 684000 640.2098 1891.1113 1838.8097 102.6188 -213194.0306 18464.0090 0.0000 0.0000 34496.1719 -155761.1001 298.6360 -190257.2720 -155660.4237 298.6482 128.3146 164.6728 563373.8832 5.7728 5.7315 LDB: ============= START OF LOAD BALANCING ============== 1788.07 LDB: ============== END OF LOAD BALANCING =============== 1788.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1788.07 LDB: ============= START OF LOAD BALANCING ============== 1788.33 LDB: Largest compute 5797 load 0.024505 is 20.5% of average load 0.119389 LDB: Average compute 0.001368 is 1.1% of average load 0.119389 LDB: TIME 1788.34 LOAD: AVG 0.119389 MAX 0.174479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.871 MB LDB: TIME 1788.34 LOAD: AVG 0.119389 MAX 0.174479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.949 MB LDB: TIME 1788.34 LOAD: AVG 0.119389 MAX 0.174479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1788.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1788.34 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 685000 WRITING COORDINATES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART COORDINATES PRESSURE: 685000 -157.525 70.8859 -124.738 70.8852 -77.0993 -61.9265 -124.738 -61.9252 -182.573 GPRESSURE: 685000 -117.782 9.48535 -104.53 158.197 5.97202 36.0775 -165.691 -19.4267 -219.335 PRESSAVG: 685000 3.82529 0.455269 -16.2605 0.455276 28.4713 3.94418 -16.2605 3.94418 -33.5218 GPRESSAVG: 685000 4.3619 0.33079 -16.219 0.989595 28.5244 3.97246 -16.006 3.87581 -33.8749 TIMING: 685000 CPU: 1786.69, 0.0026451/step Wall: 1786.69, 0.0026451/step, 6.84419 hours remaining, 206.535156 MB of memory in use. ENERGY: 685000 649.2472 1849.8615 1860.0001 102.3608 -213189.1755 18143.2987 0.0000 0.0000 34396.4563 -156187.9509 297.7728 -190584.4072 -156096.2822 297.7564 -139.0656 -110.3818 562153.0321 -0.4084 -0.3295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 685000 WRITING VELOCITIES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 686000 61.5661 79.8551 12.9945 79.8562 38.7238 146.034 12.996 146.034 -187.634 GPRESSURE: 686000 101.654 -19.8191 2.67341 221.629 9.34336 58.3068 7.18299 200.428 -111.459 PRESSAVG: 686000 -4.3647 -36.5159 29.7365 -36.5159 25.7051 -23.6124 29.7365 -23.6124 -1.1592 GPRESSAVG: 686000 -4.57456 -36.4951 29.7642 -37.0207 25.6917 -24.095 29.8023 -23.452 -1.17362 TIMING: 686000 CPU: 1789.27, 0.00257983/step Wall: 1789.27, 0.00257983/step, 6.67459 hours remaining, 206.675781 MB of memory in use. ENERGY: 686000 629.8548 1951.7231 1857.6626 101.5289 -213150.7337 18381.8084 0.0000 0.0000 34390.2813 -155837.8746 297.7193 -190228.1559 -155742.9995 298.6781 -29.1145 -0.1537 561735.1360 6.7271 6.6478 PRESSURE: 687000 256.327 -109.221 -97.5706 -109.221 274.66 126.921 -97.5711 126.92 72.2586 GPRESSURE: 687000 327.309 -36.8329 -114.56 -146.746 266.481 95.8812 -0.613982 113.859 102.572 PRESSAVG: 687000 -30.5479 -10.0033 20.9528 -10.0033 41.8279 9.59355 20.9527 9.59359 -6.33684 GPRESSAVG: 687000 -30.9727 -10.3282 20.9806 -10.0955 41.9903 9.45604 21.0477 9.34631 -6.10804 TIMING: 687000 CPU: 1791.84, 0.00257314/step Wall: 1791.84, 0.00257314/step, 6.65658 hours remaining, 206.675781 MB of memory in use. ENERGY: 687000 655.1682 1858.5411 1848.5057 105.6766 -213471.2858 18589.0554 0.0000 0.0000 34515.1881 -155899.1507 298.8006 -190414.3388 -155806.0816 298.7271 201.0817 232.1208 560584.1120 1.6477 1.6365 PRESSURE: 688000 116.878 29.7117 34.3611 29.7119 -56.9064 -187.658 34.3611 -187.654 -67.526 GPRESSURE: 688000 163.81 -8.46333 13.8716 53.7329 -61.1049 -235.303 114.276 -167.664 -21.4836 PRESSAVG: 688000 10.1448 -8.25741 18.4264 -8.25739 60.4215 -15.5037 18.4263 -15.5037 -51.231 GPRESSAVG: 688000 10.3133 -8.46103 18.5917 -7.7644 60.2658 -15.5718 18.3714 -15.2346 -51.2437 TIMING: 688000 CPU: 1794.43, 0.00258055/step Wall: 1794.43, 0.00258055/step, 6.67502 hours remaining, 206.675781 MB of memory in use. ENERGY: 688000 668.5638 1900.9643 1835.4372 104.4028 -212900.5050 18216.0062 0.0000 0.0000 34522.7943 -155652.3364 298.8665 -190175.1307 -155554.8926 298.9636 -2.5182 27.0740 561452.9683 6.4451 6.4451 LDB: ============= START OF LOAD BALANCING ============== 1798.45 LDB: ============== END OF LOAD BALANCING =============== 1798.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1798.45 LDB: ============= START OF LOAD BALANCING ============== 1798.71 LDB: Largest compute 5797 load 0.024709 is 20.7% of average load 0.119369 LDB: Average compute 0.001366 is 1.1% of average load 0.119369 LDB: TIME 1798.71 LOAD: AVG 0.119369 MAX 0.177217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.93 MB LDB: TIME 1798.71 LOAD: AVG 0.119369 MAX 0.177217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.93 MB LDB: TIME 1798.71 LOAD: AVG 0.119369 MAX 0.177217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1798.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1798.72 PRESSURE: 689000 207.473 15.6973 -34.1998 15.6978 -91.6994 127.363 -34.2008 127.365 -78.949 GPRESSURE: 689000 263.044 -17.4006 -21.5985 41.5067 -55.471 113.697 3.88756 113.135 -71.466 PRESSAVG: 689000 -11.309 13.4824 12.5563 13.4824 -6.92093 -15.9593 12.5562 -15.9593 14.9418 GPRESSAVG: 689000 -11.2235 14.1712 12.8073 13.2129 -6.77004 -15.8687 12.1727 -15.6638 14.7221 TIMING: 689000 CPU: 1797.02, 0.00259439/step Wall: 1797.02, 0.00259439/step, 6.7101 hours remaining, 205.066406 MB of memory in use. ENERGY: 689000 597.6116 1887.5947 1825.4732 106.6306 -213179.5179 18289.6736 0.0000 0.0000 34618.4284 -155854.1057 299.6944 -190472.5341 -155757.6132 299.4047 12.2749 45.3691 563162.8882 -1.0960 -1.0905 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 690000 WRITING COORDINATES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART COORDINATES PRESSURE: 690000 8.94033 -232.486 140.229 -232.487 213.756 41.0739 140.229 41.0745 97.4679 GPRESSURE: 690000 35.7632 -138.824 175.137 -233.019 247.327 73.7564 90.094 45.3418 142.431 PRESSAVG: 690000 -22.5847 23.5904 19.8377 23.5904 10.1612 21.261 19.8377 21.261 -8.17402 GPRESSAVG: 690000 -22.9645 23.2714 19.6864 23.6335 10.0894 21.3028 19.9849 21.6285 -7.75762 TIMING: 690000 CPU: 1799.65, 0.00263211/step Wall: 1799.65, 0.00263211/step, 6.80692 hours remaining, 205.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690000 647.6981 1901.5639 1836.7929 119.2034 -213138.4239 18477.9768 0.0000 0.0000 34412.7657 -155742.4230 297.9140 -190155.1887 -155648.5056 299.0150 106.7214 141.8403 562031.0403 -6.8658 -6.8776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 690000 WRITING VELOCITIES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 691000 -11.7838 -40.255 137.927 -40.2551 -439.154 64.1067 137.927 64.1078 3.78136 GPRESSURE: 691000 -29.187 49.0252 42.552 -132.847 -384.766 91.5376 195.047 103.821 72.1974 PRESSAVG: 691000 25.515 -13.0867 7.14393 -13.0867 -24.7184 -40.831 7.14393 -40.831 23.5526 GPRESSAVG: 691000 25.4735 -13.2616 7.05794 -12.9033 -24.6056 -40.3281 7.16389 -41.3874 23.361 TIMING: 691000 CPU: 1802.24, 0.00259134/step Wall: 1802.24, 0.00259134/step, 6.70077 hours remaining, 205.066406 MB of memory in use. ENERGY: 691000 636.0073 1912.8822 1851.9079 105.7601 -213086.2084 17959.8917 0.0000 0.0000 34469.0953 -156150.6639 298.4016 -190619.7592 -156051.5025 298.6720 -149.0520 -113.9184 559992.2127 8.1164 8.0763 PRESSURE: 692000 23.2912 -57.5318 -11.4571 -57.5305 -222.762 91.4748 -11.4578 91.4757 -193.388 GPRESSURE: 692000 88.0864 -4.84929 72.4654 -39.609 -208.313 76.1071 -5.60595 97.2728 -168.979 PRESSAVG: 692000 25.2277 -10.112 -3.72944 -10.112 -6.33719 16.7889 -3.72945 16.7889 -16.4889 GPRESSAVG: 692000 25.2663 -10.1816 -3.36151 -9.89472 -6.43279 16.6792 -3.77042 16.767 -16.4368 TIMING: 692000 CPU: 1804.81, 0.00257166/step Wall: 1804.81, 0.00257166/step, 6.64917 hours remaining, 205.066406 MB of memory in use. ENERGY: 692000 638.1065 1933.7632 1828.5009 113.8943 -213311.6314 18230.7082 0.0000 0.0000 34497.9422 -156068.7160 298.6513 -190566.6583 -155976.0172 297.9697 -130.9528 -96.4018 561897.8641 0.8005 0.7989 LDB: ============= START OF LOAD BALANCING ============== 1808.84 LDB: ============== END OF LOAD BALANCING =============== 1808.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1808.84 LDB: ============= START OF LOAD BALANCING ============== 1809.1 LDB: Largest compute 5797 load 0.024824 is 20.8% of average load 0.119332 LDB: Average compute 0.001364 is 1.1% of average load 0.119332 LDB: TIME 1809.11 LOAD: AVG 0.119332 MAX 0.173414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.246 MB LDB: TIME 1809.11 LOAD: AVG 0.119332 MAX 0.173414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: TIME 1809.11 LOAD: AVG 0.119332 MAX 0.173414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1809.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1809.11 PRESSURE: 693000 94.0576 -72.9297 47.7554 -72.9309 218.858 -78.4837 47.7544 -78.4839 4.78153 GPRESSURE: 693000 132.513 -165.447 -53.4031 -52.6372 251.769 -95.6523 62.604 -44.0482 38.6522 PRESSAVG: 693000 -2.41582 -23.8885 -3.31162 -23.8885 -28.1673 -13.5093 -3.31161 -13.5092 42.3233 GPRESSAVG: 693000 -2.61954 -23.3125 -3.26934 -24.2229 -28.0919 -14.0143 -3.0127 -13.2019 42.5574 TIMING: 693000 CPU: 1807.41, 0.00259587/step Wall: 1807.41, 0.00259587/step, 6.71103 hours remaining, 204.757812 MB of memory in use. ENERGY: 693000 663.3627 1872.1863 1819.2879 111.2671 -213684.1624 18517.7213 0.0000 0.0000 34588.8457 -156111.4916 299.4383 -190700.3373 -156011.6864 298.1686 105.8991 140.9782 561673.7419 3.9134 3.9487 PRESSURE: 694000 -167.489 -111.712 90.1461 -111.713 244.752 20.941 90.1463 20.942 -45.7721 GPRESSURE: 694000 -143.477 -66.9332 33.0981 -91.8318 264.575 -62.939 31.195 115.13 23.2431 PRESSAVG: 694000 -25.0025 -13.0305 7.46211 -13.0305 34.0992 37.1115 7.46209 37.1115 20.4595 GPRESSAVG: 694000 -24.7601 -13.4028 7.49335 -13.0109 34.2559 37.4756 6.69015 36.7908 19.9136 TIMING: 694000 CPU: 1810, 0.00259286/step Wall: 1810, 0.00259286/step, 6.70254 hours remaining, 204.960938 MB of memory in use. ENERGY: 694000 621.5448 1879.1720 1828.7583 110.5427 -213287.3991 18418.1094 0.0000 0.0000 34492.9632 -155936.3087 298.6082 -190429.2719 -155833.9072 298.7100 10.4970 48.1139 562913.1603 9.8521 9.8031 PRESSURE: 695000 -47.3596 -75.8954 -171.132 -75.8947 -9.61907 26.9935 -171.132 26.993 353.916 GPRESSURE: 695000 25.9267 -83.837 -138.879 -77.1244 -23.0143 -48.2296 -208.512 73.9721 391.34 PRESSAVG: 695000 -25.208 -31.02 -48.9539 -31.02 4.08575 -1.46333 -48.9539 -1.46331 30.113 GPRESSAVG: 695000 -25.2776 -30.7162 -49.075 -30.9513 3.94369 -1.69115 -48.7631 -1.56462 30.1961 TIMING: 695000 CPU: 1812.6, 0.00259296/step Wall: 1812.6, 0.00259296/step, 6.70207 hours remaining, 204.960938 MB of memory in use. ENERGY: 695000 632.8746 1847.1256 1834.1837 111.4190 -213308.3194 18373.6937 0.0000 0.0000 34534.5291 -155974.4937 298.9681 -190509.0228 -155876.1578 298.7723 98.9790 131.4175 562173.1892 2.9969 2.9541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 695000 WRITING COORDINATES TO RESTART FILE AT STEP 695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 696000 132.194 -105.113 -28.4248 -105.112 3.89645 -43.3639 -28.4248 -43.3673 -34.8613 GPRESSURE: 696000 132.469 -48.9447 -1.22731 -140.286 74.8455 49.5878 100.952 -47.5281 -6.01041 PRESSAVG: 696000 -6.4926 -20.9562 -0.848297 -20.9562 2.56296 28.9797 -0.848294 28.9797 4.25534 GPRESSAVG: 696000 -6.71066 -20.8505 -0.816424 -21.1776 2.74571 29.4517 -0.684512 28.5245 4.29931 TIMING: 696000 CPU: 1815.2, 0.00260372/step Wall: 1815.2, 0.00260372/step, 6.72918 hours remaining, 204.960938 MB of memory in use. ENERGY: 696000 640.7248 1902.2945 1832.1093 109.5436 -213362.4074 18314.8108 0.0000 0.0000 34550.1589 -156012.7655 299.1034 -190562.9244 -155921.9952 298.0995 33.7429 67.1012 562679.0034 0.1086 0.1115 LDB: ============= START OF LOAD BALANCING ============== 1819.22 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1819.22 LDB: =============== DONE WITH MIGRATION ================ 1819.22 LDB: ============= START OF LOAD BALANCING ============== 1819.48 LDB: Largest compute 5797 load 0.024842 is 20.8% of average load 0.119394 LDB: Average compute 0.001364 is 1.1% of average load 0.119394 LDB: TIME 1819.49 LOAD: AVG 0.119394 MAX 0.174302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.438 MB LDB: TIME 1819.49 LOAD: AVG 0.119394 MAX 0.174302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.516 MB LDB: TIME 1819.49 LOAD: AVG 0.119394 MAX 0.174302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.516 MB LDB: ============== END OF LOAD BALANCING =============== 1819.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1819.49 PRESSURE: 697000 -228.26 -55.1391 3.51031 -55.139 66.3087 47.1497 3.51129 47.1491 53.6929 GPRESSURE: 697000 -140.706 -40.5008 -17.4386 -89.1713 85.7806 81.0857 1.56434 27.6396 51.9935 PRESSAVG: 697000 -2.79241 -13.735 -23.4175 -13.735 6.27608 -6.84892 -23.4175 -6.8489 13.0546 GPRESSAVG: 697000 -2.58708 -14.1464 -23.2231 -13.4783 6.15252 -7.57944 -23.5613 -6.6995 13.0429 TIMING: 697000 CPU: 1817.79, 0.00259286/step Wall: 1817.79, 0.00259286/step, 6.70037 hours remaining, 203.222656 MB of memory in use. ENERGY: 697000 663.4159 1836.4737 1873.6739 105.2046 -213142.3755 18197.9080 0.0000 0.0000 34654.9378 -155810.7617 300.0105 -190465.6995 -155717.1317 298.4189 -36.0861 -0.9773 561410.9255 5.5128 5.5361 PRESSURE: 698000 -133.158 -210.141 -69.5891 -210.14 194.082 -140.324 -69.5886 -140.323 4.72109 GPRESSURE: 698000 -54.552 -249.222 -31.7005 -171.746 218.925 -146.013 -121.832 -105.147 0.88024 PRESSAVG: 698000 -18.2348 -13.2183 4.95237 -13.2183 21.6642 5.49778 4.95235 5.49783 -1.02376 GPRESSAVG: 698000 -18.5565 -12.421 4.79316 -13.2212 21.5028 5.74781 5.00143 5.69519 -0.95085 TIMING: 698000 CPU: 1820.39, 0.00259682/step Wall: 1820.39, 0.00259682/step, 6.70988 hours remaining, 203.222656 MB of memory in use. ENERGY: 698000 612.6692 1890.3681 1835.6329 108.8020 -212936.4299 18142.1996 0.0000 0.0000 34592.3402 -155754.4179 299.4685 -190346.7581 -155662.4905 299.4010 21.8819 55.0845 560511.4438 0.8019 0.6652 PRESSURE: 699000 -39.2083 157.58 -38.595 157.581 51.5181 -162.759 -38.5949 -162.759 144.924 GPRESSURE: 699000 -7.45931 151.655 -6.11085 155.357 61.8214 -218.438 -139.125 -190.145 214.433 PRESSAVG: 699000 -5.34684 19.8453 0.832054 19.8453 13.3456 5.10988 0.832051 5.10986 0.602201 GPRESSAVG: 699000 -5.08739 19.6323 0.564 19.641 13.2466 4.94833 0.7171 5.3063 0.446862 TIMING: 699000 CPU: 1822.98, 0.00258531/step Wall: 1822.98, 0.00258531/step, 6.67945 hours remaining, 203.222656 MB of memory in use. ENERGY: 699000 639.6396 1908.4620 1849.4608 114.1172 -213234.6526 18241.1500 0.0000 0.0000 34558.2856 -155923.5374 299.1737 -190481.8230 -155824.7261 299.6538 52.4113 89.5985 561645.7566 2.8670 2.8687 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 700000 WRITING COORDINATES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART COORDINATES PRESSURE: 700000 -90.667 122.92 0.29528 122.921 -88.0474 72.6083 0.295325 72.6086 59.1551 GPRESSURE: 700000 -46.8545 41.6002 15.4676 164.911 -73.7307 -10.1061 -9.08152 55.3734 102.849 PRESSAVG: 700000 11.9989 -10.8101 -9.99033 -10.8101 0.917774 19.3928 -9.99033 19.3928 9.33301 GPRESSAVG: 700000 11.9736 -10.5426 -9.75368 -11.1325 1.09403 19.3604 -10.5643 19.6588 9.16495 TIMING: 700000 CPU: 1825.66, 0.00268292/step Wall: 1825.66, 0.00268292/step, 6.93089 hours remaining, 203.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700000 651.5454 1905.5255 1826.1540 110.1647 -212908.8913 18086.3935 0.0000 0.0000 34805.9378 -155523.1703 301.3177 -190329.1082 -155429.9430 299.3282 -39.8531 -5.9119 560868.3842 7.4166 7.4109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700000 WRITING VELOCITIES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1829.69 LDB: ============== END OF LOAD BALANCING =============== 1829.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1829.69 LDB: ============= START OF LOAD BALANCING ============== 1829.95 LDB: Largest compute 5797 load 0.024658 is 20.6% of average load 0.119422 LDB: Average compute 0.001363 is 1.1% of average load 0.119422 LDB: TIME 1829.96 LOAD: AVG 0.119422 MAX 0.172175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.527 MB LDB: TIME 1829.96 LOAD: AVG 0.119422 MAX 0.172175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.73 MB LDB: TIME 1829.96 LOAD: AVG 0.119422 MAX 0.172175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1829.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1829.96 PRESSURE: 701000 10.8527 106.057 38.4755 106.057 177.87 -17.8847 38.4749 -17.8849 145.376 GPRESSURE: 701000 9.97723 159.58 39.0593 39.6739 209.953 34.9011 119.622 -129.577 213.444 PRESSAVG: 701000 34.4317 6.14085 -21.8334 6.14082 -43.3921 -18.7294 -21.8334 -18.7294 7.49877 GPRESSAVG: 701000 34.0629 6.00977 -21.4851 6.70798 -43.3934 -18.8449 -21.1418 -19.2134 7.96006 TIMING: 701000 CPU: 1828.26, 0.00260492/step Wall: 1828.26, 0.00260492/step, 6.72866 hours remaining, 203.734375 MB of memory in use. ENERGY: 701000 642.8988 1928.5826 1855.4192 119.9164 -212826.5643 18340.3478 0.0000 0.0000 34632.6772 -155306.7223 299.8177 -189939.3995 -155210.9306 299.8828 111.3663 144.4580 562856.1023 -0.4872 -0.4568 PRESSURE: 702000 -78.1934 90.8914 194.595 90.8917 -192.294 -40.4439 194.594 -40.4447 -305.209 GPRESSURE: 702000 -83.5028 72.069 245.278 36.6102 -146.577 4.97001 97.0365 -50.4997 -238.337 PRESSAVG: 702000 -6.60409 28.9106 -1.53109 28.9107 33.233 -26.6433 -1.53113 -26.6433 -16.8533 GPRESSAVG: 702000 -6.68964 29.4189 -1.82136 28.4843 33.2512 -26.6173 -1.64128 -26.6274 -16.8236 TIMING: 702000 CPU: 1830.84, 0.00257993/step Wall: 1830.84, 0.00257993/step, 6.66339 hours remaining, 203.734375 MB of memory in use. ENERGY: 702000 636.7569 1891.2137 1869.2178 113.7643 -212952.8788 17841.0429 0.0000 0.0000 34635.6571 -155965.2261 299.8435 -190600.8832 -155870.3318 299.4340 -191.8987 -156.1390 562022.3522 3.2585 3.2460 PRESSURE: 703000 -108.272 -16.0828 -51.1798 -16.0827 189.012 -109 -51.1792 -109 -54.0524 GPRESSURE: 703000 -51.947 62.4584 -115.301 0.659758 194.052 -85.7164 -36.3596 -86.3761 -10.0147 PRESSAVG: 703000 27.2985 -2.89704 9.31422 -2.89702 16.5472 7.05461 9.31426 7.05461 -24.8949 GPRESSAVG: 703000 27.759 -3.41663 9.51714 -2.98448 16.294 6.92863 9.29936 7.19946 -25.0203 TIMING: 703000 CPU: 1833.42, 0.00257212/step Wall: 1833.42, 0.00257212/step, 6.64251 hours remaining, 203.734375 MB of memory in use. ENERGY: 703000 632.2908 1892.9682 1828.0870 116.4610 -212681.3244 18026.0868 0.0000 0.0000 34587.1722 -155598.2585 299.4238 -190185.4306 -155498.9384 298.9214 8.8959 44.0303 563615.6444 6.3170 6.3443 PRESSURE: 704000 147.908 -55.119 63.3861 -55.1179 130.757 -53.8566 63.3866 -53.8594 70.4278 GPRESSURE: 704000 178.514 -41.4199 95.7283 -17.2106 153.3 -70.6241 105.767 -59.6301 110.061 PRESSAVG: 704000 -12.0795 -4.86662 8.0182 -4.86668 -23.1923 8.97068 8.01823 8.97069 9.72858 GPRESSAVG: 704000 -12.3636 -5.16411 8.23476 -4.52664 -22.8279 8.76021 7.58828 9.13714 9.51128 TIMING: 704000 CPU: 1836.01, 0.00259216/step Wall: 1836.01, 0.00259216/step, 6.69352 hours remaining, 203.734375 MB of memory in use. ENERGY: 704000 630.4423 1916.0895 1853.4646 106.4583 -213493.7447 18503.3552 0.0000 0.0000 34604.0862 -155879.8487 299.5702 -190483.9349 -155795.0485 299.1843 116.3645 147.2918 561336.2355 -8.5144 -8.5601 LDB: ============= START OF LOAD BALANCING ============== 1840.03 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1840.03 LDB: =============== DONE WITH MIGRATION ================ 1840.03 LDB: ============= START OF LOAD BALANCING ============== 1840.29 LDB: Largest compute 5797 load 0.024690 is 20.7% of average load 0.119411 LDB: Average compute 0.001366 is 1.1% of average load 0.119411 LDB: TIME 1840.3 LOAD: AVG 0.119411 MAX 0.174077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.246 MB LDB: TIME 1840.3 LOAD: AVG 0.119411 MAX 0.174077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.246 MB LDB: TIME 1840.3 LOAD: AVG 0.119411 MAX 0.174077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.246 MB LDB: ============== END OF LOAD BALANCING =============== 1840.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1840.3 PRESSURE: 705000 -305.932 -40.2905 141.026 -40.2904 -169.112 -21.2056 141.026 -21.2056 -219.632 GPRESSURE: 705000 -202.678 -43.696 161.367 -71.7309 -172.404 5.28234 40.4732 -37.746 -216.056 PRESSAVG: 705000 -7.18398 3.14685 50.8351 3.14684 -1.04276 40.9475 50.8351 40.9475 10.5251 GPRESSAVG: 705000 -7.06613 3.36332 50.6377 2.83907 -0.971276 41.0593 51.1104 40.4822 10.552 TIMING: 705000 CPU: 1838.6, 0.00259529/step Wall: 1838.6, 0.00259529/step, 6.7009 hours remaining, 204.371094 MB of memory in use. ENERGY: 705000 613.9284 1940.6579 1844.0937 93.4975 -212153.2879 17639.1881 0.0000 0.0000 34611.3117 -155410.6106 299.6328 -190021.9223 -155310.3104 299.7422 -231.5587 -197.0459 564428.3222 0.7661 0.8382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 705000 WRITING COORDINATES TO RESTART FILE AT STEP 705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 706000 143.395 91.3829 -72.8307 91.3826 -62.5386 -123.365 -72.8311 -123.367 73.5574 GPRESSURE: 706000 183.611 48.1973 -67.8718 64.4278 18.8313 -78.2666 -27.1646 -148.94 75.3267 PRESSAVG: 706000 -8.64799 6.02741 -6.97824 6.02742 16.9557 -2.0786 -6.97821 -2.07861 -5.18827 GPRESSAVG: 706000 -8.74604 6.03854 -6.84989 6.12414 16.9367 -2.2884 -6.6433 -1.89886 -5.2023 TIMING: 706000 CPU: 1841.22, 0.00261258/step Wall: 1841.22, 0.00261258/step, 6.74481 hours remaining, 204.632812 MB of memory in use. ENERGY: 706000 627.6011 1890.9501 1853.1257 128.0029 -213162.9852 18372.9013 0.0000 0.0000 34630.0279 -155660.3762 299.7948 -190290.4041 -155568.7574 299.8927 51.4714 92.5896 562124.0058 1.0398 0.9961 PRESSURE: 707000 -242.446 40.3267 -2.03017 40.3264 -494.504 155.391 -2.02917 155.392 -177.34 GPRESSURE: 707000 -203.146 111.581 -24.5117 -38.6796 -427.057 171.246 -14.8538 165.725 -186.676 PRESSAVG: 707000 16.933 -4.53645 -5.38372 -4.53649 30.6782 6.51074 -5.38371 6.51076 -27.4508 GPRESSAVG: 707000 17.2702 -4.4857 -5.65488 -4.59114 30.7145 6.4541 -5.28123 6.59935 -27.6255 TIMING: 707000 CPU: 1843.8, 0.00258385/step Wall: 1843.8, 0.00258385/step, 6.66993 hours remaining, 204.632812 MB of memory in use. ENERGY: 707000 621.4445 1867.8251 1838.7429 99.8328 -211975.1320 17681.4703 0.0000 0.0000 34226.9931 -155638.8233 296.3057 -189865.8164 -155542.9452 299.5662 -304.7635 -272.2931 564177.6722 6.7201 6.7864 PRESSURE: 708000 -56.395 -236.525 -32.4356 -236.524 -74.3055 -182.754 -32.4358 -182.753 201.501 GPRESSURE: 708000 -34.7873 -190.481 -3.14564 -256.59 -27.9428 -196.294 -80.5908 -236.78 239.532 PRESSAVG: 708000 -21.0313 -15.9192 -39.27 -15.9192 9.97988 9.81555 -39.27 9.81553 19.7866 GPRESSAVG: 708000 -21.1176 -15.8959 -39.2131 -16.1775 10.0759 9.97842 -39.5802 9.86047 19.7898 TIMING: 708000 CPU: 1846.38, 0.0025793/step Wall: 1846.38, 0.0025793/step, 6.65746 hours remaining, 204.632812 MB of memory in use. ENERGY: 708000 624.6946 1913.1753 1850.2848 91.7540 -213025.5478 18069.8256 0.0000 0.0000 34466.0240 -156009.7894 298.3750 -190475.8134 -155913.2394 298.6050 23.6001 58.9338 561336.4176 2.9117 2.9160 LDB: ============= START OF LOAD BALANCING ============== 1850.4 LDB: ============== END OF LOAD BALANCING =============== 1850.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1850.4 LDB: ============= START OF LOAD BALANCING ============== 1850.66 LDB: Largest compute 5797 load 0.023423 is 19.6% of average load 0.119458 LDB: Average compute 0.001362 is 1.1% of average load 0.119458 LDB: TIME 1850.66 LOAD: AVG 0.119458 MAX 0.17286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.277 MB LDB: TIME 1850.66 LOAD: AVG 0.119458 MAX 0.17286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.277 MB LDB: TIME 1850.66 LOAD: AVG 0.119458 MAX 0.17286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.277 MB LDB: ============== END OF LOAD BALANCING =============== 1850.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1850.67 PRESSURE: 709000 -305.257 -88.8493 82.5825 -88.8497 -224.962 -72.1936 82.5812 -72.1929 -0.752136 GPRESSURE: 709000 -277.028 -117.679 58.8018 -107.344 -178.465 -99.9308 155.924 -46.3627 22.5462 PRESSAVG: 709000 2.06602 -28.0808 -7.99818 -28.0807 25.902 5.6083 -7.9982 5.60832 -24.8434 GPRESSAVG: 709000 1.97509 -28.4843 -8.00509 -27.6645 25.9992 5.64106 -7.90493 5.48804 -24.9329 TIMING: 709000 CPU: 1848.96, 0.00258305/step Wall: 1848.96, 0.00258305/step, 6.66643 hours remaining, 205.527344 MB of memory in use. ENERGY: 709000 615.2819 1906.6295 1855.6435 119.1255 -212763.7860 17941.0790 0.0000 0.0000 34347.9352 -155978.0914 297.3527 -190326.0266 -155880.5300 298.7801 -176.9906 -144.3156 562423.8960 1.0415 1.0138 PRESSURE: 710000 -277.611 -181.44 99.9896 -181.44 -124.28 -38.0786 99.9884 -38.0786 -151.877 GPRESSURE: 710000 -243.223 -214.39 230.778 -210.14 -87.0958 -51.2316 63.2642 -72.1648 -123.891 PRESSAVG: 710000 24.6256 -7.28297 3.91663 -7.28294 -26.3486 -4.38328 3.91664 -4.38327 -4.00433 GPRESSAVG: 710000 24.7277 -7.0039 4.15405 -7.59164 -26.6959 -4.3322 4.09049 -4.56621 -3.868 TIMING: 710000 CPU: 1851.54, 0.00258099/step Wall: 1851.54, 0.00258099/step, 6.66038 hours remaining, 205.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710000 636.8768 1899.9166 1851.0912 117.9064 -212844.2777 17862.0594 0.0000 0.0000 34426.3159 -156050.1113 298.0313 -190476.4272 -155961.4070 298.0661 -184.5893 -151.4033 562007.9380 -1.9091 -1.9454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 710000 WRITING COORDINATES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 711000 52.173 -65.4983 122.095 -65.4983 23.4169 -13.2596 122.096 -13.2603 -50.1275 GPRESSURE: 711000 104.666 -20.2598 185.682 -129.082 44.2335 -69.9883 55.8364 15.6249 -19.962 PRESSAVG: 711000 30.9051 7.82727 -18.4303 7.82728 -9.23043 1.93208 -18.4303 1.9321 -21.5561 GPRESSAVG: 711000 30.8738 7.84474 -18.9522 7.54239 -9.12333 2.1222 -18.5184 2.05069 -21.7172 TIMING: 711000 CPU: 1854.14, 0.00259706/step Wall: 1854.14, 0.00259706/step, 6.70115 hours remaining, 205.527344 MB of memory in use. ENERGY: 711000 632.4294 1864.0909 1862.3711 112.2976 -213170.7366 18211.5276 0.0000 0.0000 34261.5283 -156226.4918 296.6047 -190488.0201 -156135.7430 298.2242 8.4875 42.9791 560600.9230 0.0395 0.0111 PRESSURE: 712000 186.12 -77.6878 -96.1448 -77.6876 19.4822 54.5657 -96.1444 54.5646 10.1314 GPRESSURE: 712000 243.397 -119.481 -144.528 -98.5052 22.3178 127.688 -108.759 -61.7006 57.1779 PRESSAVG: 712000 22.701 -33.1172 -23.5458 -33.1172 -17.3151 14.1771 -23.5458 14.1772 -1.79334 GPRESSAVG: 712000 22.582 -33.6684 -23.034 -32.8652 -17.3151 14.0439 -23.9957 14.1989 -1.70613 TIMING: 712000 CPU: 1856.72, 0.00258333/step Wall: 1856.72, 0.00258333/step, 6.665 hours remaining, 205.527344 MB of memory in use. ENERGY: 712000 618.0667 1920.1523 1856.9558 90.7318 -213709.9197 18413.8641 0.0000 0.0000 34335.4498 -156474.6991 297.2446 -190810.1489 -156383.7063 297.5516 71.9111 107.6311 561160.0803 1.1975 1.1869 LDB: ============= START OF LOAD BALANCING ============== 1860.75 LDB: ============== END OF LOAD BALANCING =============== 1860.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1860.75 LDB: ============= START OF LOAD BALANCING ============== 1861.01 LDB: Largest compute 5796 load 0.023941 is 20.1% of average load 0.119387 LDB: Average compute 0.001366 is 1.1% of average load 0.119387 LDB: TIME 1861.01 LOAD: AVG 0.119387 MAX 0.173141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.098 MB LDB: TIME 1861.01 LOAD: AVG 0.119387 MAX 0.173141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.176 MB LDB: TIME 1861.01 LOAD: AVG 0.119387 MAX 0.173141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.176 MB LDB: ============== END OF LOAD BALANCING =============== 1861.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1861.02 PRESSURE: 713000 -25.9235 -53.0493 54.4741 -53.0484 46.197 141.788 54.473 141.789 -196.731 GPRESSURE: 713000 -2.2321 14.163 87.8167 -56.8495 21.8077 39.3263 48.2918 146.198 -106.364 PRESSAVG: 713000 15.6865 -0.639301 1.80176 -0.639295 18.5519 25.0815 1.80176 25.0814 -25.983 GPRESSAVG: 713000 15.7285 -0.631284 1.47977 -0.0811934 18.1856 24.8841 1.70486 25.2821 -25.7224 TIMING: 713000 CPU: 1859.32, 0.0025923/step Wall: 1859.32, 0.0025923/step, 6.68742 hours remaining, 204.359375 MB of memory in use. ENERGY: 713000 630.7132 1918.0064 1845.3895 105.2008 -213280.3505 18196.0368 0.0000 0.0000 34474.3045 -156110.6993 298.4467 -190585.0038 -156015.7877 297.4288 -58.8191 -28.9294 561385.5938 2.7518 2.7306 PRESSURE: 714000 -4.71643 -72.1638 110.843 -72.1632 -188.394 -79.0079 110.844 -79.0086 227.5 GPRESSURE: 714000 -33.0632 -62.3112 173.655 27.5051 -103.643 -132.473 18.8787 -27.5402 268.404 PRESSAVG: 714000 -7.80066 -2.21589 19.0094 -2.21587 22.1294 6.18749 19.0093 6.1875 4.88489 GPRESSAVG: 714000 -8.2025 -1.88837 19.3655 -2.41835 22.5756 6.43315 19.1847 6.16117 4.79449 TIMING: 714000 CPU: 1861.89, 0.00257801/step Wall: 1861.89, 0.00257801/step, 6.64982 hours remaining, 204.359375 MB of memory in use. ENERGY: 714000 635.6034 1908.9552 1859.8690 102.9565 -213451.6467 18256.5328 0.0000 0.0000 34580.4770 -156107.2528 299.3658 -190687.7298 -156010.4704 298.1666 11.4631 43.8992 559690.4052 6.4045 6.3892 PRESSURE: 715000 -81.9145 -27.672 -41.8091 -27.6709 -254.589 127.184 -41.8093 127.184 -171.328 GPRESSURE: 715000 -30.3073 -72.2161 -66.8552 22.6081 -215.087 169.014 -75.4189 86.1695 -165.674 PRESSAVG: 715000 37.3843 -41.4135 3.55907 -41.4135 -24.8895 11.88 3.55905 11.88 -24.7171 GPRESSAVG: 715000 37.3683 -41.0887 3.14702 -41.4348 -24.9208 11.5481 4.06612 11.9511 -24.8368 TIMING: 715000 CPU: 1864.48, 0.00258231/step Wall: 1864.48, 0.00258231/step, 6.6602 hours remaining, 204.359375 MB of memory in use. ENERGY: 715000 651.9535 1943.0801 1842.4356 102.0436 -212786.8308 17809.6308 0.0000 0.0000 34477.2586 -155960.4286 298.4723 -190437.6872 -155869.2485 298.3300 -169.2772 -137.0231 562414.6509 -4.0741 -4.1298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 715000 WRITING COORDINATES TO RESTART FILE AT STEP 715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 716000 -16.9321 -102.362 -38.5306 -102.36 305.91 18.1675 -38.5318 18.1676 86.5215 GPRESSURE: 716000 -1.54614 -82.8686 -11.7243 -75.5283 350.113 16.9502 -40.5068 -9.82197 132.946 PRESSAVG: 716000 36.0371 1.8917 -28.0951 1.8917 -23.1629 4.06939 -28.0951 4.0694 -16.3101 GPRESSAVG: 716000 36.4009 1.62953 -27.9655 1.91616 -23.3315 3.98198 -28.4852 3.85038 -16.5161 TIMING: 716000 CPU: 1867.15, 0.00267406/step Wall: 1867.15, 0.00267406/step, 6.8961 hours remaining, 204.359375 MB of memory in use. ENERGY: 716000 605.5666 1899.1998 1849.7697 105.2090 -213260.2703 18286.8624 0.0000 0.0000 34776.1127 -155737.5501 301.0595 -190513.6628 -155650.6460 298.8872 125.1665 160.5043 562168.7673 -1.1453 -1.1489 LDB: ============= START OF LOAD BALANCING ============== 1871.17 LDB: ============== END OF LOAD BALANCING =============== 1871.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1871.17 LDB: ============= START OF LOAD BALANCING ============== 1871.43 LDB: Largest compute 5797 load 0.023307 is 19.5% of average load 0.119418 LDB: Average compute 0.001361 is 1.1% of average load 0.119418 LDB: TIME 1871.44 LOAD: AVG 0.119418 MAX 0.173745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.383 MB LDB: TIME 1871.44 LOAD: AVG 0.119418 MAX 0.173745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.453 MB LDB: TIME 1871.44 LOAD: AVG 0.119418 MAX 0.173745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.453 MB LDB: ============== END OF LOAD BALANCING =============== 1871.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1871.44 PRESSURE: 717000 -150.143 4.53778 117.006 4.5376 -43.6022 118.588 117.006 118.588 -48.7303 GPRESSURE: 717000 -65.8338 93.2146 190.292 -41.2829 -78.7842 93.7391 44.8084 62.1839 3.13973 PRESSAVG: 717000 7.12752 17.3526 -2.08402 17.3527 3.81726 13.4196 -2.08401 13.4196 10.8162 GPRESSAVG: 717000 6.81463 17.12 -2.03007 17.2944 3.88522 13.3803 -2.29657 13.3176 10.8751 TIMING: 717000 CPU: 1869.75, 0.00259716/step Wall: 1869.75, 0.00259716/step, 6.69707 hours remaining, 205.453125 MB of memory in use. ENERGY: 717000 632.0237 1895.0245 1863.6339 108.2567 -212980.8253 18115.8996 0.0000 0.0000 34655.1619 -155710.8249 300.0124 -190365.9869 -155613.6310 299.0569 -80.8250 -47.1594 563448.7816 7.2536 7.1917 PRESSURE: 718000 222.151 122.107 -34.2431 122.107 150.764 -190.698 -34.244 -190.697 -21.2486 GPRESSURE: 718000 269.127 104.504 -91.2601 182.628 172.815 -66.6983 -73.8206 -289.442 4.22482 PRESSAVG: 718000 3.6934 34.6142 10.3561 34.6142 -1.16402 -7.41848 10.3561 -7.41849 1.90566 GPRESSAVG: 718000 3.58131 34.5472 10.4541 34.6735 -1.2087 -7.22677 10.4267 -7.49514 2.00503 TIMING: 718000 CPU: 1872.33, 0.00258727/step Wall: 1872.33, 0.00258727/step, 6.67085 hours remaining, 205.464844 MB of memory in use. ENERGY: 718000 636.8585 1908.8923 1830.7653 120.6155 -213102.3295 18297.4199 0.0000 0.0000 34642.9509 -155664.8272 299.9067 -190307.7781 -155566.5050 299.5711 117.2222 148.7224 561340.0851 1.4783 1.4592 PRESSURE: 719000 -25.1356 24.4939 188.327 24.4942 -17.2173 -16.2067 188.326 -16.2072 85.8382 GPRESSURE: 719000 -16.1566 2.83856 176.766 -4.55764 16.489 -108.159 145.273 15.9785 134.371 PRESSAVG: 719000 -32.5462 -7.55763 -16.1619 -7.55762 22.9968 25.8212 -16.1619 25.8212 -13.5251 GPRESSAVG: 719000 -32.3988 -7.18975 -16.1335 -7.38771 22.9109 25.6792 -16.443 26.1644 -13.6146 TIMING: 719000 CPU: 1874.92, 0.00258786/step Wall: 1874.92, 0.00258786/step, 6.67165 hours remaining, 205.464844 MB of memory in use. ENERGY: 719000 648.4579 1906.0151 1869.0274 94.5813 -212955.8556 18149.6704 0.0000 0.0000 34785.0711 -155503.0324 301.1370 -190288.1035 -155412.9878 299.7397 14.4951 44.9011 561579.2765 -7.6915 -7.7008 PRESSURE: 720000 -216.617 -3.69092 -123.765 -3.69111 96.2126 -155.184 -123.765 -155.185 -166.211 GPRESSURE: 720000 -130.419 66.8945 -178.182 -55.9265 68.0964 -125.039 -167.04 -130.054 -132.259 PRESSAVG: 720000 0.184653 -21.0999 -9.72993 -21.0999 43.6352 10.6103 -9.72989 10.6103 -36.9843 GPRESSAVG: 720000 0.258083 -21.2713 -9.92101 -21.3204 43.5274 10.6782 -9.24177 10.4541 -37.0998 TIMING: 720000 CPU: 1877.51, 0.00259215/step Wall: 1877.51, 0.00259215/step, 6.68198 hours remaining, 205.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720000 656.0691 1863.7609 1843.0111 101.4699 -213023.9461 18177.8524 0.0000 0.0000 34502.3926 -155879.3901 298.6899 -190381.7827 -155783.1219 299.6516 -95.5382 -64.8605 563679.9814 2.2785 2.2286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 720000 WRITING COORDINATES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1881.62 LDB: ============== END OF LOAD BALANCING =============== 1881.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1881.62 LDB: ============= START OF LOAD BALANCING ============== 1881.88 LDB: Largest compute 5797 load 0.024568 is 20.6% of average load 0.119440 LDB: Average compute 0.001363 is 1.1% of average load 0.119440 LDB: TIME 1881.88 LOAD: AVG 0.11944 MAX 0.171647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.938 MB LDB: TIME 1881.89 LOAD: AVG 0.11944 MAX 0.171647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.938 MB LDB: TIME 1881.89 LOAD: AVG 0.11944 MAX 0.171647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.938 MB LDB: ============== END OF LOAD BALANCING =============== 1881.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1881.89 PRESSURE: 721000 -18.463 115.871 59.7423 115.872 90.147 -86.9846 59.7415 -86.9849 -75.2945 GPRESSURE: 721000 67.1693 131.397 71.8895 119.113 109.883 -80.642 16.9686 -166.968 -73.2123 PRESSAVG: 721000 48.5586 34.6079 -41.8163 34.6079 -30.0787 -32.0643 -41.8162 -32.0643 -5.27559 GPRESSAVG: 721000 48.9094 34.736 -41.2295 34.5338 -30.2659 -32.0497 -42.532 -31.8534 -5.36606 TIMING: 721000 CPU: 1880.19, 0.00268096/step Wall: 1880.19, 0.00268096/step, 6.91016 hours remaining, 204.183594 MB of memory in use. ENERGY: 721000 621.7370 1871.0757 1840.6237 109.5774 -213064.3798 18261.0605 0.0000 0.0000 34448.4048 -155911.9007 298.2225 -190360.3055 -155818.0296 299.2261 -1.2035 34.6132 562404.5707 4.4014 4.4258 PRESSURE: 722000 300.553 -20.6855 -24.397 -20.6863 -81.9996 -152.668 -24.3971 -152.668 23.9456 GPRESSURE: 722000 342.913 -24.3075 55.6711 -61.8235 -66.1733 -130.946 -40.3048 -215.449 49.5759 PRESSAVG: 722000 -9.62627 11.9536 3.84951 11.9536 26.584 -5.42713 3.8495 -5.42713 0.603966 GPRESSAVG: 722000 -9.87841 11.9444 3.78023 11.9923 26.547 -5.28033 4.51495 -5.98871 0.708752 TIMING: 722000 CPU: 1882.78, 0.00258019/step Wall: 1882.78, 0.00258019/step, 6.64972 hours remaining, 204.183594 MB of memory in use. ENERGY: 722000 657.4046 1956.0640 1815.6186 109.2146 -213427.2156 18370.4283 0.0000 0.0000 34458.2950 -156060.1904 298.3081 -190518.4854 -155967.3609 298.8368 80.8329 108.7718 561017.5452 5.8539 5.7924 PRESSURE: 723000 -267.461 42.811 38.5353 42.81 -298.439 110.668 38.5369 110.668 43.5352 GPRESSURE: 723000 -241.594 -47.8499 58.7102 20.5876 -217.222 166.13 55.42 128.897 37.4452 PRESSAVG: 723000 2.50453 -4.36361 -1.88905 -4.36363 -4.89733 -14.4714 -1.88906 -14.4715 -4.95572 GPRESSAVG: 723000 2.54109 -4.53116 -1.71775 -4.08748 -4.6991 -14.5159 -1.71869 -14.2211 -5.40627 TIMING: 723000 CPU: 1885.35, 0.00257705/step Wall: 1885.35, 0.00257705/step, 6.64092 hours remaining, 204.183594 MB of memory in use. ENERGY: 723000 638.0678 1907.8454 1861.0373 104.7991 -212941.2413 18075.8998 0.0000 0.0000 34378.3166 -155975.2753 297.6157 -190353.5919 -155879.0603 298.4894 -174.1216 -140.4571 562960.5994 -2.4495 -2.5214 PRESSURE: 724000 -314.121 -26.7691 19.828 -26.7692 -95.6577 8.54631 19.828 8.5481 -250.582 GPRESSURE: 724000 -286.872 -8.93673 97.4599 -44.1853 -106.255 -36.9073 -19.5347 67.6929 -181.859 PRESSAVG: 724000 -15.0056 -11.096 9.82844 -11.096 -25.9824 22.3681 9.82848 22.3681 42.072 GPRESSAVG: 724000 -15.2412 -10.7577 9.39469 -11.2688 -26.0887 22.7128 10.1138 22.359 42.198 TIMING: 724000 CPU: 1887.93, 0.00258147/step Wall: 1887.93, 0.00258147/step, 6.6516 hours remaining, 204.183594 MB of memory in use. ENERGY: 724000 656.0490 1876.0586 1837.4725 106.1493 -212950.4143 17919.9901 0.0000 0.0000 34374.0491 -156180.6457 297.5788 -190554.6948 -156089.0032 298.6098 -220.1202 -191.6621 561476.0417 0.3613 0.2893 LDB: ============= START OF LOAD BALANCING ============== 1891.96 LDB: ============== END OF LOAD BALANCING =============== 1891.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1891.96 LDB: ============= START OF LOAD BALANCING ============== 1892.22 LDB: Largest compute 5797 load 0.023838 is 20.0% of average load 0.119412 LDB: Average compute 0.001359 is 1.1% of average load 0.119412 LDB: TIME 1892.22 LOAD: AVG 0.119412 MAX 0.17322 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.953 MB LDB: TIME 1892.22 LOAD: AVG 0.119412 MAX 0.17322 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: TIME 1892.22 LOAD: AVG 0.119412 MAX 0.17322 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1892.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1892.23 PRESSURE: 725000 -46.618 -43.3021 -45.0422 -43.3024 -146.7 221.135 -45.0421 221.134 -171.51 GPRESSURE: 725000 3.54725 -94.2825 -93.061 13.3211 -135.304 220.798 -22.003 264.806 -124.326 PRESSAVG: 725000 18.6562 -34.1727 -6.33984 -34.1727 2.59793 1.89873 -6.33985 1.89873 1.28825 GPRESSAVG: 725000 18.5799 -34.4661 -6.51313 -34.1369 2.60432 1.7557 -6.49908 1.86639 1.16441 TIMING: 725000 CPU: 1890.54, 0.00260185/step Wall: 1890.54, 0.00260185/step, 6.70338 hours remaining, 205.589844 MB of memory in use. ENERGY: 725000 629.5503 1860.7693 1861.7746 105.2650 -212985.8847 18223.3695 0.0000 0.0000 34339.9769 -155965.1793 297.2838 -190305.1561 -155875.2618 298.1508 -121.6093 -85.3611 563752.7405 7.5141 7.4495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 725000 WRITING COORDINATES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 726000 -95.297 58.8285 -35.8017 58.8282 -177.369 -36.0395 -35.8017 -36.0394 -185.547 GPRESSURE: 726000 -58.6931 81.6466 -24.2198 26.679 -186.057 -78.6047 31.806 35.5674 -112.918 PRESSAVG: 726000 -21.6358 16.8051 -4.45865 16.8051 -25.8716 15.1619 -4.45865 15.1619 34.2598 GPRESSAVG: 726000 -21.8397 17.1344 -3.83524 16.511 -25.6791 15.3026 -4.92251 15.1829 34.3033 TIMING: 726000 CPU: 1893.13, 0.00259414/step Wall: 1893.13, 0.00259414/step, 6.68278 hours remaining, 205.589844 MB of memory in use. ENERGY: 726000 665.8518 1862.1303 1860.2848 124.7911 -213034.9887 18178.1692 0.0000 0.0000 34473.9417 -155869.8200 298.4436 -190343.7616 -155778.3373 298.8870 -152.7375 -119.2230 562238.0780 -4.4159 -4.4052 PRESSURE: 727000 12.0853 -59.6218 21.3216 -59.6225 -36.9212 -42.3121 21.3209 -42.3111 13.1702 GPRESSURE: 727000 -42.127 -66.7809 -3.03352 -0.368782 14.9309 -11.0767 32.5404 -87.2682 112.184 PRESSAVG: 727000 -15.2891 5.45726 -9.7739 5.45726 -31.645 -17.7761 -9.77386 -17.7761 43.1781 GPRESSAVG: 727000 -15.1328 5.48713 -10.1555 5.69416 -31.8325 -17.7554 -9.32606 -17.9783 43.2383 TIMING: 727000 CPU: 1895.71, 0.0025841/step Wall: 1895.71, 0.0025841/step, 6.65621 hours remaining, 205.589844 MB of memory in use. ENERGY: 727000 656.1016 1881.9970 1852.1976 100.2835 -212564.7200 18046.8039 0.0000 0.0000 34603.5587 -155423.7776 299.5657 -190027.3363 -155326.4742 299.3466 -3.8886 28.3293 562172.8130 -1.2520 -1.2423 PRESSURE: 728000 -131.796 42.656 79.9726 42.6549 -57.6129 -256.558 79.9722 -256.559 133.932 GPRESSURE: 728000 -82.9302 22.7921 129.399 15.5255 -72.2027 -316.447 65.1849 -215.733 191.734 PRESSAVG: 728000 48.4376 -16.1799 -2.49682 -16.18 -25.5873 -14.4403 -2.49681 -14.4403 -17.2191 GPRESSAVG: 728000 48.4497 -16.1368 -2.44946 -16.3721 -25.9041 -14.5522 -2.5775 -14.009 -16.9462 TIMING: 728000 CPU: 1898.3, 0.00258646/step Wall: 1898.3, 0.00258646/step, 6.66158 hours remaining, 205.589844 MB of memory in use. ENERGY: 728000 661.8961 1916.2493 1863.5484 105.0015 -212869.0147 18198.4624 0.0000 0.0000 34652.3532 -155471.5038 299.9881 -190123.8569 -155378.5964 300.1103 -18.4926 12.2005 562405.9928 1.8771 1.8665 LDB: ============= START OF LOAD BALANCING ============== 1902.33 LDB: ============== END OF LOAD BALANCING =============== 1902.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1902.33 LDB: ============= START OF LOAD BALANCING ============== 1902.59 LDB: Largest compute 5797 load 0.023492 is 19.7% of average load 0.119375 LDB: Average compute 0.001359 is 1.1% of average load 0.119375 LDB: TIME 1902.59 LOAD: AVG 0.119375 MAX 0.172168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.246 MB LDB: TIME 1902.59 LOAD: AVG 0.119375 MAX 0.172168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.246 MB LDB: TIME 1902.59 LOAD: AVG 0.119375 MAX 0.172168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1902.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1902.6 PRESSURE: 729000 -226.375 89.482 -129.827 89.4828 -104.835 66.5994 -129.826 66.6007 74.598 GPRESSURE: 729000 -248.197 42.6767 -74.1253 92.2978 -51.9155 124.738 -111.9 48.5867 140.838 PRESSAVG: 729000 18.9604 4.57608 1.60052 4.57611 -14.27 -11.2477 1.60051 -11.2477 -13.3168 GPRESSAVG: 729000 18.7234 4.41643 1.3898 4.3781 -13.8858 -11.5199 1.26245 -10.903 -13.4636 TIMING: 729000 CPU: 1900.9, 0.00259737/step Wall: 1900.9, 0.00259737/step, 6.68895 hours remaining, 204.757812 MB of memory in use. ENERGY: 729000 625.3427 1913.9307 1855.3817 105.9025 -212315.4965 17828.4590 0.0000 0.0000 34442.2067 -155544.2732 298.1688 -189986.4799 -155450.3781 299.4260 -85.5373 -53.0915 562624.9106 -2.8755 -2.8753 PRESSURE: 730000 151.695 15.8069 2.25065 15.8069 46.3313 56.163 2.25231 56.1634 -51.7586 GPRESSURE: 730000 249.023 78.6687 -118.485 -42.2388 55.5216 85.8454 62.2753 36.5787 -60.0881 PRESSAVG: 730000 -10.3304 -13.1784 -2.16388 -13.1784 -7.53183 5.88805 -2.16392 5.88805 3.30067 GPRESSAVG: 730000 -10.1911 -13.5183 -2.51675 -12.7832 -7.74566 5.68046 -1.98502 5.92326 3.27365 TIMING: 730000 CPU: 1903.49, 0.0025876/step Wall: 1903.49, 0.0025876/step, 6.66308 hours remaining, 204.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730000 645.7833 1890.8285 1849.6782 114.8033 -213341.9502 18384.0949 0.0000 0.0000 34700.7463 -155756.0157 300.4070 -190456.7619 -155658.1711 299.7288 48.7560 81.4856 561337.1666 -4.8538 -4.8877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 730000 WRITING COORDINATES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 731000 -27.351 -66.8848 -179.959 -66.8855 -108.468 164.124 -179.96 164.124 58.1151 GPRESSURE: 731000 18.7988 -135.993 -212.021 -16.3899 -97.4921 178.004 -162.958 198.25 103.159 PRESSAVG: 731000 31.0227 3.31938 -4.59236 3.31938 -12.2718 -0.866337 -4.59236 -0.866388 -7.4025 GPRESSAVG: 731000 31.1637 3.48237 -4.19077 2.92642 -12.2991 -0.82202 -4.872 -1.16924 -7.61739 TIMING: 731000 CPU: 1906.13, 0.00264384/step Wall: 1906.13, 0.00264384/step, 6.80717 hours remaining, 204.882812 MB of memory in use. ENERGY: 731000 647.6676 1897.3509 1881.5682 99.3835 -213422.9509 18253.9631 0.0000 0.0000 34761.5834 -155881.4342 300.9337 -190643.0176 -155787.0175 299.1499 -25.9014 8.1552 561607.8918 3.7828 3.7491 PRESSURE: 732000 44.3083 3.92347 45.4174 3.92438 -107.585 -2.27845 45.4177 -2.27983 123.726 GPRESSURE: 732000 74.156 8.18171 10.5189 -16.294 -78.5861 45.4075 107.1 -86.8314 172.133 PRESSAVG: 732000 -0.695223 43.0293 7.37446 43.0294 -18.3804 19.814 7.37444 19.814 29.6258 GPRESSAVG: 732000 -0.720662 42.8416 7.36188 43.167 -18.2252 19.8864 7.14712 19.6985 29.7705 TIMING: 732000 CPU: 1908.7, 0.00257596/step Wall: 1908.7, 0.00257596/step, 6.63166 hours remaining, 204.882812 MB of memory in use. ENERGY: 732000 638.4994 1851.4215 1887.1351 109.6219 -212909.0946 18018.3440 0.0000 0.0000 34391.5077 -156012.5650 297.7299 -190404.0727 -155919.6346 298.8002 20.1497 55.9008 561693.0474 3.5167 3.6082 LDB: ============= START OF LOAD BALANCING ============== 1912.73 LDB: ============== END OF LOAD BALANCING =============== 1912.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1912.73 LDB: ============= START OF LOAD BALANCING ============== 1912.99 LDB: Largest compute 5797 load 0.023784 is 19.9% of average load 0.119376 LDB: Average compute 0.001362 is 1.1% of average load 0.119376 LDB: TIME 1912.99 LOAD: AVG 0.119376 MAX 0.173012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.246 MB LDB: TIME 1912.99 LOAD: AVG 0.119376 MAX 0.173012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.254 MB LDB: TIME 1912.99 LOAD: AVG 0.119376 MAX 0.173012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.254 MB LDB: ============== END OF LOAD BALANCING =============== 1912.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1913 PRESSURE: 733000 -109.292 62.7782 -43.5558 62.7778 -156.659 74.5305 -43.5557 74.5308 71.1697 GPRESSURE: 733000 -128.36 61.0161 -91.5593 44.7105 -93.6723 56.1364 28.2438 204.841 138.137 PRESSAVG: 733000 38.309 -3.4622 -37.1861 -3.46222 -38.6039 7.3251 -37.186 7.32508 12.3508 GPRESSAVG: 733000 38.203 -3.80328 -37.7229 -2.8686 -38.7782 7.51616 -36.5808 7.49756 12.6253 TIMING: 733000 CPU: 1911.3, 0.00259304/step Wall: 1911.3, 0.00259304/step, 6.67492 hours remaining, 206.296875 MB of memory in use. ENERGY: 733000 635.7849 1836.1772 1859.7122 106.4801 -212968.2283 18174.9752 0.0000 0.0000 34408.8238 -155946.2749 297.8798 -190355.0987 -155845.1806 298.3873 -64.9269 -27.9650 562578.3609 4.0186 4.0167 PRESSURE: 734000 -347.397 81.2659 101.436 81.2672 -405.588 -75.0082 101.437 -75.0082 -25.1558 GPRESSURE: 734000 -346.993 60.5527 137.545 165.272 -352.412 -15.4514 139.202 -44.2836 11.7186 PRESSAVG: 734000 27.8613 30.842 0.732269 30.8419 -10.7068 16.1824 0.732349 16.1824 -4.28438 GPRESSAVG: 734000 27.8791 31.4196 0.643997 29.9197 -10.7222 16.2617 0.467014 15.9174 -4.0885 TIMING: 734000 CPU: 1913.87, 0.00256712/step Wall: 1913.87, 0.00256712/step, 6.60749 hours remaining, 206.296875 MB of memory in use. ENERGY: 734000 670.1062 1841.8997 1864.5390 129.7515 -212338.1582 17833.8005 0.0000 0.0000 34479.8897 -155518.1716 298.4951 -189998.0614 -155424.9916 299.4616 -259.3801 -229.2288 564781.9043 4.2900 4.3561 PRESSURE: 735000 -289.671 130.145 -90.5736 130.145 -196.285 148.708 -90.5723 148.709 -275.786 GPRESSURE: 735000 -275.048 121.022 -99.6405 126.572 -204.458 179.743 -57.1533 105.908 -194.084 PRESSAVG: 735000 0.863745 13.7775 -10.3281 13.7775 13.3278 -2.30649 -10.3281 -2.30648 -10.1126 GPRESSAVG: 735000 1.09503 13.3052 -10.4842 13.9983 13.4217 -2.71962 -10.1161 -2.87284 -10.4477 TIMING: 735000 CPU: 1916.43, 0.00256686/step Wall: 1916.43, 0.00256686/step, 6.60611 hours remaining, 206.296875 MB of memory in use. ENERGY: 735000 692.7689 1892.5401 1858.5022 109.8761 -212491.1989 17807.4791 0.0000 0.0000 34660.6317 -155469.4009 300.0598 -190130.0325 -155375.7999 300.3618 -253.9138 -224.5299 561765.7187 1.3597 1.3563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 735000 WRITING COORDINATES TO RESTART FILE AT STEP 735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 736000 -204.063 50.5691 16.5086 50.5698 85.2569 -61.1401 16.5097 -61.1411 94.6341 GPRESSURE: 736000 -99.9509 66.0924 4.26482 154.166 75.5989 -78.0053 -20.3496 -36.7519 90.5732 PRESSAVG: 736000 0.520878 -4.23925 -0.420749 -4.23927 0.467554 -16.3585 -0.420778 -16.3585 -2.21471 GPRESSAVG: 736000 0.330524 -4.12539 -0.177318 -4.27959 0.512313 -16.052 -0.482548 -16.1907 -2.19504 TIMING: 736000 CPU: 1919.06, 0.0026278/step Wall: 1919.06, 0.0026278/step, 6.7622 hours remaining, 206.296875 MB of memory in use. ENERGY: 736000 612.1650 1848.1966 1855.9647 103.7500 -212633.7571 17928.1187 0.0000 0.0000 34633.4427 -155652.1193 299.8244 -190285.5620 -155549.2095 299.7322 -8.0574 22.0737 560613.8916 -0.4088 -0.4507 LDB: ============= START OF LOAD BALANCING ============== 1923.08 LDB: ============== END OF LOAD BALANCING =============== 1923.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1923.08 LDB: ============= START OF LOAD BALANCING ============== 1923.34 LDB: Largest compute 5797 load 0.023962 is 20.1% of average load 0.119420 LDB: Average compute 0.001357 is 1.1% of average load 0.119420 LDB: TIME 1923.34 LOAD: AVG 0.11942 MAX 0.172866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.176 MB LDB: TIME 1923.34 LOAD: AVG 0.11942 MAX 0.172866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.32 MB LDB: TIME 1923.34 LOAD: AVG 0.11942 MAX 0.172866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.32 MB LDB: ============== END OF LOAD BALANCING =============== 1923.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1923.35 PRESSURE: 737000 -7.42447 223.373 3.29498 223.374 -81.4951 54.8559 3.29431 54.8558 -268.541 GPRESSURE: 737000 -14.2998 215.782 -71.8069 263.689 -32.494 105.214 9.72689 -5.92619 -200.639 PRESSAVG: 737000 -33.4275 27.2106 14.6449 27.2106 -1.95765 -2.33253 14.6449 -2.33251 13.5829 GPRESSAVG: 737000 -33.5129 27.343 14.4958 26.8604 -1.72351 -2.58662 15.0219 -2.65969 13.8657 TIMING: 737000 CPU: 1921.65, 0.00259418/step Wall: 1921.65, 0.00259418/step, 6.67496 hours remaining, 205.980469 MB of memory in use. ENERGY: 737000 617.9916 1825.9438 1855.4788 117.4710 -212835.9087 18080.5865 0.0000 0.0000 34691.7523 -155646.6846 300.3292 -190338.4369 -155547.8905 299.7026 -119.1536 -82.4777 563469.6005 -7.2674 -7.1235 PRESSURE: 738000 -42.4626 -61.4745 -155.27 -61.4742 -144.593 73.517 -155.269 73.5169 -165.292 GPRESSURE: 738000 45.1745 -45.8159 -177.046 -79.4269 -118.493 -12.9587 -182.963 191.466 -189.772 PRESSAVG: 738000 13.9814 20.4784 7.69684 20.4784 8.06386 4.14518 7.69683 4.1452 -12.0536 GPRESSAVG: 738000 14.257 20.4913 7.86003 20.422 8.08177 4.49891 7.34683 4.35942 -11.9932 TIMING: 738000 CPU: 1924.23, 0.0025808/step Wall: 1924.23, 0.0025808/step, 6.63982 hours remaining, 206.050781 MB of memory in use. ENERGY: 738000 675.7237 1922.9104 1882.3303 113.8982 -212735.3752 18094.5826 0.0000 0.0000 34410.9684 -155634.9616 297.8984 -190045.9300 -155543.0032 299.5890 -117.4491 -87.6970 562555.8052 3.3306 3.4485 PRESSURE: 739000 -77.1879 -122.066 -207.789 -122.068 -107.044 127.324 -207.79 127.324 -34.1603 GPRESSURE: 739000 -50.0584 -24.3379 -224.139 -135.611 -91.0573 181.138 -207.701 66.4658 20.9217 PRESSAVG: 739000 15.4977 -4.57648 -10.3534 -4.57653 -25.1086 2.25973 -10.3534 2.25971 16.8015 GPRESSAVG: 739000 15.5095 -4.22919 -10.4077 -4.45075 -25.0285 2.45873 -10.5272 2.32565 16.599 TIMING: 739000 CPU: 1926.81, 0.00258004/step Wall: 1926.81, 0.00258004/step, 6.63715 hours remaining, 206.050781 MB of memory in use. ENERGY: 739000 648.0834 1936.1367 1839.8394 103.7539 -212525.2000 17877.3144 0.0000 0.0000 34758.0894 -155361.9828 300.9035 -190120.0722 -155260.4783 299.1745 -72.7975 -40.0647 562910.8169 2.3969 2.3600 PRESSURE: 740000 -0.828101 -133.575 -128.521 -133.575 58.228 -2.29735 -128.522 -2.29754 -139.542 GPRESSURE: 740000 102.397 -113.74 -6.99575 -136.667 20.0078 -67.2143 -165.941 2.09045 -102.802 PRESSAVG: 740000 15.7135 -43.8631 2.25362 -43.8631 -10.9892 -29.9448 2.25357 -29.9448 -4.81944 GPRESSAVG: 740000 15.4551 -44.5244 2.40168 -43.9357 -11.0202 -30.4655 2.47796 -29.7683 -4.41564 TIMING: 740000 CPU: 1929.4, 0.00258528/step Wall: 1929.4, 0.00258528/step, 6.64993 hours remaining, 206.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740000 630.6845 1919.1142 1893.0968 107.1870 -212762.2319 18043.4253 0.0000 0.0000 34615.0232 -155553.7011 299.6649 -190168.7242 -155455.4105 299.7748 -27.3807 6.5344 561754.2218 -0.0317 0.0064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 740000 WRITING COORDINATES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1933.44 LDB: ============== END OF LOAD BALANCING =============== 1933.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1933.45 LDB: ============= START OF LOAD BALANCING ============== 1933.71 LDB: Largest compute 5797 load 0.024836 is 20.8% of average load 0.119389 LDB: Average compute 0.001360 is 1.1% of average load 0.119389 LDB: TIME 1933.71 LOAD: AVG 0.119389 MAX 0.175774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.086 MB LDB: TIME 1933.71 LOAD: AVG 0.119389 MAX 0.175774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.16 MB LDB: TIME 1933.71 LOAD: AVG 0.119389 MAX 0.175774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1933.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1933.72 PRESSURE: 741000 -92.4836 -80.7014 -150.965 -80.7002 -257.067 -89.2966 -150.967 -89.2958 29.3473 GPRESSURE: 741000 -7.75709 -103.925 -178.768 7.27543 -203.529 -62.3083 -95.9396 -93.6664 -9.17583 PRESSAVG: 741000 5.85597 -19.88 -20.7584 -19.8801 -1.66418 8.43353 -20.7585 8.43354 -10.13 GPRESSAVG: 741000 6.00937 -19.7511 -20.4486 -19.7647 -1.54661 8.45745 -21.107 8.6991 -10.0705 TIMING: 741000 CPU: 1932.01, 0.00261309/step Wall: 1932.01, 0.00261309/step, 6.72072 hours remaining, 205.703125 MB of memory in use. ENERGY: 741000 642.4492 1936.2883 1866.4156 92.5552 -212670.5977 18041.9316 0.0000 0.0000 34719.5944 -155371.3634 300.5702 -190090.9578 -155285.6081 300.1851 -106.7344 -73.4873 563226.3104 -1.9794 -1.8693 PRESSURE: 742000 88.6984 53.7101 -66.6878 53.7105 -45.8338 14.384 -66.6865 14.3839 -184.12 GPRESSURE: 742000 96.6344 90.7501 -106.789 43.6681 -46.0057 133.757 -96.1436 -56.9404 -98.9675 PRESSAVG: 742000 27.981 -15.0945 -14.9573 -15.0946 -0.231706 15.8407 -14.9573 15.8407 9.72635 GPRESSAVG: 742000 27.9994 -14.9275 -15.4644 -15.2689 -0.174106 16.2491 -14.9009 15.4456 9.80367 TIMING: 742000 CPU: 1934.6, 0.00258579/step Wall: 1934.6, 0.00258579/step, 6.64978 hours remaining, 205.703125 MB of memory in use. ENERGY: 742000 655.6622 1921.2413 1868.2775 113.4894 -212406.7283 18062.5894 0.0000 0.0000 34364.5483 -155420.9203 297.4965 -189785.4686 -155334.1724 299.8522 -47.0852 -16.1129 563718.9367 12.4919 12.5430 PRESSURE: 743000 -172.129 133.094 9.54014 133.095 20.6081 -54.0571 9.54046 -54.0581 -142.561 GPRESSURE: 743000 -148.152 123.247 49.89 112.883 62.8487 -60.9375 34.1637 -62.8786 -112.494 PRESSAVG: 743000 1.70958 22.9664 -24.1212 22.9664 3.20178 26.7719 -24.1211 26.772 -6.9001 GPRESSAVG: 743000 2.12124 23.4244 -24.0457 23.3126 2.73736 26.4273 -24.3178 26.8404 -7.08606 TIMING: 743000 CPU: 1937.18, 0.00257711/step Wall: 1937.18, 0.00257711/step, 6.62675 hours remaining, 205.703125 MB of memory in use. ENERGY: 743000 652.1994 1948.6961 1855.4637 107.6596 -212481.2266 17793.0775 0.0000 0.0000 34318.6045 -155805.5257 297.0988 -190124.1302 -155717.4470 299.5324 -98.0272 -65.9326 561182.9439 -0.6629 -0.7425 PRESSURE: 744000 88.0444 53.4029 -134.207 53.4022 -266.752 -7.42428 -134.207 -7.42445 -296.393 GPRESSURE: 744000 141.164 6.45334 -201.513 66.11 -229.276 78.2225 -109.807 -19.9035 -291.654 PRESSAVG: 744000 17.9899 -0.165694 3.58393 -0.165634 -19.8392 29.1614 3.584 29.1614 -5.32404 GPRESSAVG: 744000 17.8651 -0.17691 3.30375 -0.0413156 -19.5999 29.4648 3.30059 28.8866 -5.36282 TIMING: 744000 CPU: 1939.75, 0.00257114/step Wall: 1939.75, 0.00257114/step, 6.61069 hours remaining, 205.703125 MB of memory in use. ENERGY: 744000 635.3412 1898.7884 1876.4455 115.2663 -212548.0085 17824.9561 0.0000 0.0000 34707.9757 -155489.2354 300.4696 -190197.2111 -155386.9201 299.4538 -158.3671 -126.5888 562682.5812 -2.3911 -2.3658 LDB: ============= START OF LOAD BALANCING ============== 1943.77 LDB: ============== END OF LOAD BALANCING =============== 1943.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1943.77 LDB: ============= START OF LOAD BALANCING ============== 1944.02 LDB: Largest compute 5797 load 0.024213 is 20.3% of average load 0.119409 LDB: Average compute 0.001354 is 1.1% of average load 0.119409 LDB: TIME 1944.03 LOAD: AVG 0.119409 MAX 0.175091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.48 MB LDB: TIME 1944.03 LOAD: AVG 0.119409 MAX 0.175091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.684 MB LDB: TIME 1944.03 LOAD: AVG 0.119409 MAX 0.175091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.684 MB LDB: ============== END OF LOAD BALANCING =============== 1944.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1944.03 PRESSURE: 745000 38.5354 5.66951 54.1191 5.66859 -84.4561 29.4138 54.1195 29.4138 -68.0272 GPRESSURE: 745000 71.729 105.973 48.2714 5.12124 -66.5717 14.3383 36.9886 105.157 -30.1032 PRESSAVG: 745000 13.9133 2.23128 -10.6704 2.23124 -14.3482 -7.55777 -10.6704 -7.55781 14.3489 GPRESSAVG: 745000 13.7426 1.84592 -10.9549 2.64847 -14.4993 -7.56232 -10.342 -7.59625 14.4295 TIMING: 745000 CPU: 1942.33, 0.00258306/step Wall: 1942.33, 0.00258306/step, 6.64062 hours remaining, 203.902344 MB of memory in use. ENERGY: 745000 628.6326 1893.8881 1846.7218 126.3239 -212845.4447 18163.7420 0.0000 0.0000 34592.9584 -155593.1778 299.4739 -190186.1362 -155496.7829 299.9005 -37.9826 -8.3153 563793.0065 4.6380 4.5576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 745000 WRITING COORDINATES TO RESTART FILE AT STEP 745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 746000 68.3208 62.9311 -74.5984 62.931 -141.313 -143.45 -74.5988 -143.45 -141.331 GPRESSURE: 746000 134.216 63.7702 -101.89 91.2697 -127.425 -202.621 -32.6695 -193.064 -113.7 PRESSAVG: 746000 29.9779 -23.9619 -10.1416 -23.9619 -14.1701 16.7895 -10.1416 16.7894 -18.9849 GPRESSAVG: 746000 30.2576 -23.8797 -10.3197 -24.1912 -14.0885 16.644 -10.4452 17.1599 -19.0986 TIMING: 746000 CPU: 1944.98, 0.00265061/step Wall: 1944.98, 0.00265061/step, 6.81354 hours remaining, 204.027344 MB of memory in use. ENERGY: 746000 627.0790 1811.3735 1848.0728 97.8081 -212951.8935 18081.4526 0.0000 0.0000 34452.6554 -156033.4521 298.2593 -190486.1075 -155940.2021 298.3415 -71.4407 -35.6364 562158.4861 -1.0590 -0.9765 PRESSURE: 747000 13.7152 -98.3557 -4.70155 -98.3555 -56.7207 119.758 -4.70058 119.758 -10.7854 GPRESSURE: 747000 92.2559 -183.947 46.3835 -84.6014 -66.455 48.9557 -63.5971 129.812 14.7074 PRESSAVG: 747000 35.8553 0.935608 -4.79901 0.935562 -12.2358 -22.7783 -4.79902 -22.7783 -28.0984 GPRESSAVG: 747000 35.5722 0.81202 -4.79298 0.95683 -12.15 -22.6254 -4.87192 -23.0707 -27.8681 TIMING: 747000 CPU: 1947.56, 0.00257585/step Wall: 1947.56, 0.00257585/step, 6.62064 hours remaining, 204.027344 MB of memory in use. ENERGY: 747000 628.0429 1815.4585 1868.4609 100.2210 -213224.4130 18257.1124 0.0000 0.0000 34425.9945 -156129.1228 298.0285 -190555.1173 -156028.3628 298.0655 -17.9303 13.5028 562637.3466 -1.4930 -1.4820 PRESSURE: 748000 147.582 -8.05799 41.1777 -8.05775 50.0628 -269.393 41.1778 -269.392 178.944 GPRESSURE: 748000 181.051 10.9627 80.1566 53.4169 75.0456 -222.415 56.7979 -233.769 223.08 PRESSAVG: 748000 6.54752 -10.5561 12.3844 -10.5561 19.0207 -5.99165 12.3845 -5.99165 -5.65149 GPRESSAVG: 748000 7.00964 -10.1566 12.4842 -10.6061 18.919 -5.94333 12.4464 -6.03108 -6.08501 TIMING: 748000 CPU: 1950.14, 0.00258825/step Wall: 1950.14, 0.00258825/step, 6.65179 hours remaining, 204.027344 MB of memory in use. ENERGY: 748000 620.6349 1791.6004 1844.9576 103.1503 -213035.4953 18352.0668 0.0000 0.0000 34549.8072 -155773.2782 299.1003 -190323.0855 -155682.9450 299.1201 125.5297 159.7257 561145.8251 6.6389 6.6145 LDB: ============= START OF LOAD BALANCING ============== 1954.17 LDB: ============== END OF LOAD BALANCING =============== 1954.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1954.17 LDB: ============= START OF LOAD BALANCING ============== 1954.43 LDB: Largest compute 5797 load 0.023829 is 20.0% of average load 0.119336 LDB: Average compute 0.001355 is 1.1% of average load 0.119336 LDB: TIME 1954.44 LOAD: AVG 0.119336 MAX 0.176462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.219 MB LDB: TIME 1954.44 LOAD: AVG 0.119336 MAX 0.176462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.477 MB LDB: TIME 1954.44 LOAD: AVG 0.119336 MAX 0.176462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.477 MB LDB: ============== END OF LOAD BALANCING =============== 1954.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1954.44 PRESSURE: 749000 -78.9796 23.9747 -147.114 23.9739 -49.0891 4.75918 -147.114 4.75808 -75.9247 GPRESSURE: 749000 -52.2346 16.7867 -149.248 82.4531 -23.4332 4.6784 -203.523 31.679 -26.5669 PRESSAVG: 749000 31.0377 -11.7023 6.42475 -11.7023 -19.8567 -3.3297 6.42477 -3.32966 -13.5061 GPRESSAVG: 749000 30.8689 -11.8746 6.61637 -11.8987 -20.0056 -3.33683 6.73711 -3.38183 -13.3675 TIMING: 749000 CPU: 1952.74, 0.00259108/step Wall: 1952.74, 0.00259108/step, 6.65836 hours remaining, 204.757812 MB of memory in use. ENERGY: 749000 636.5598 1871.4887 1835.7263 112.2428 -212928.7767 18226.3035 0.0000 0.0000 34374.0984 -155872.3572 297.5792 -190246.4556 -155781.7224 299.1216 -67.9978 -34.0782 563426.4278 -0.7750 -0.8347 PRESSURE: 750000 -171.235 -213.93 -82.056 -213.93 -133.797 -16.0312 -82.0569 -16.031 -69.7421 GPRESSURE: 750000 -84.2435 -211.698 -83.5501 -213.008 -130.144 -119.461 -9.57519 89.9386 -63.6545 PRESSAVG: 750000 5.40217 -27.7026 7.17519 -27.7026 -13.7621 -10.7213 7.17518 -10.7213 9.34168 GPRESSAVG: 750000 5.24238 -27.3077 6.90215 -28.0695 -13.5443 -10.7401 6.95381 -10.1762 9.36167 TIMING: 750000 CPU: 1955.32, 0.0025791/step Wall: 1955.32, 0.0025791/step, 6.62684 hours remaining, 204.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750000 665.8133 1849.2321 1852.8140 98.3483 -213050.6894 18039.8180 0.0000 0.0000 34466.7088 -156077.9549 298.3809 -190544.6637 -155986.8607 298.7366 -124.9248 -92.6806 562849.6144 0.3272 0.3533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 750000 WRITING COORDINATES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 751000 -38.5268 4.88073 12.2948 4.87935 -138.594 94.9767 12.2954 94.9757 -409.54 GPRESSURE: 751000 26.3513 21.6214 73.8158 -30.2048 -159.771 50.8734 -37.7925 105.561 -350.527 PRESSAVG: 751000 26.6197 -22.7808 -11.3455 -22.7808 9.10491 -2.88825 -11.3455 -2.88827 -20.6389 GPRESSAVG: 751000 26.6599 -22.981 -11.3517 -22.3564 9.06548 -3.14163 -11.0366 -3.32903 -20.4904 TIMING: 751000 CPU: 1957.93, 0.00261729/step Wall: 1957.93, 0.00261729/step, 6.72427 hours remaining, 205.085938 MB of memory in use. ENERGY: 751000 668.4118 1873.5186 1834.5854 107.0016 -212477.5514 17894.2813 0.0000 0.0000 34466.5472 -155633.2055 298.3795 -190099.7527 -155541.1929 298.7736 -195.5538 -161.3156 563299.6678 5.0286 5.0783 PRESSURE: 752000 -159.645 -31.2278 -20.0764 -31.2285 -284.013 37.2864 -20.0761 37.2848 221.452 GPRESSURE: 752000 -149.861 4.26943 -78.7815 -5.65858 -229.112 50.4363 0.0418618 -0.892184 267.234 PRESSAVG: 752000 -15.2611 27.3918 1.98321 27.3918 29.1143 -3.77699 1.98321 -3.77698 -5.72696 GPRESSAVG: 752000 -14.9867 26.8335 2.24942 27.757 29.168 -3.64556 1.58623 -3.42718 -5.86606 TIMING: 752000 CPU: 1960.51, 0.00257929/step Wall: 1960.51, 0.00257929/step, 6.62591 hours remaining, 205.085938 MB of memory in use. ENERGY: 752000 654.8491 1843.5613 1860.1013 103.9273 -212788.7438 17976.9565 0.0000 0.0000 34742.2041 -155607.1442 300.7659 -190349.3484 -155499.6280 299.4396 -74.0686 -37.2465 561014.7965 2.7087 2.7717 LDB: ============= START OF LOAD BALANCING ============== 1964.53 LDB: ============== END OF LOAD BALANCING =============== 1964.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1964.54 LDB: ============= START OF LOAD BALANCING ============== 1964.8 LDB: Largest compute 5797 load 0.025659 is 21.5% of average load 0.119442 LDB: Average compute 0.001355 is 1.1% of average load 0.119442 LDB: TIME 1964.8 LOAD: AVG 0.119442 MAX 0.176208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.598 MB LDB: TIME 1964.8 LOAD: AVG 0.119442 MAX 0.176208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.676 MB LDB: TIME 1964.8 LOAD: AVG 0.119442 MAX 0.176208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.676 MB LDB: ============== END OF LOAD BALANCING =============== 1964.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1964.81 PRESSURE: 753000 51.4517 -84.7614 54.6376 -84.7614 420.094 -23.1463 54.6384 -23.1456 -91.7321 GPRESSURE: 753000 149.477 -91.072 31.4118 -41.8365 324.699 -15.1013 1.16921 10.7529 -4.67012 PRESSAVG: 753000 -2.9089 23.5636 3.43015 23.5636 -17.2121 -18.4508 3.43016 -18.4508 21.777 GPRESSAVG: 753000 -2.96705 23.838 3.01605 23.2216 -17.101 -18.6288 3.26204 -18.123 21.7432 TIMING: 753000 CPU: 1963.1, 0.00258813/step Wall: 1963.1, 0.00258813/step, 6.6479 hours remaining, 205.796875 MB of memory in use. ENERGY: 753000 630.7351 1851.6686 1836.5108 107.3866 -212764.4918 18188.6277 0.0000 0.0000 34472.3802 -155677.1828 298.4300 -190149.5630 -155585.3421 299.8760 126.6045 156.5020 561614.1975 0.5520 0.5584 PRESSURE: 754000 -233.742 -4.52129 -52.7313 -4.52046 -98.247 13.861 -52.7312 13.8617 -104.587 GPRESSURE: 754000 -225.59 -9.11583 -161.321 49.4184 -61.4131 25.4223 -5.93094 39.836 -50.3395 PRESSAVG: 754000 22.348 5.22105 -2.08812 5.22101 -3.9879 -15.8641 -2.08812 -15.8641 -6.96649 GPRESSAVG: 754000 22.208 5.40129 -1.82423 5.01719 -3.64439 -15.7756 -2.07634 -16.1982 -7.0785 TIMING: 754000 CPU: 1965.68, 0.00257978/step Wall: 1965.68, 0.00257978/step, 6.62575 hours remaining, 206.000000 MB of memory in use. ENERGY: 754000 652.3924 1876.5862 1865.3849 95.6808 -212843.5821 18136.6540 0.0000 0.0000 34404.7737 -155812.1102 297.8448 -190216.8839 -155716.4425 299.2541 -145.5256 -112.4474 564311.9198 3.7979 3.8284 PRESSURE: 755000 83.8146 71.4221 -60.8687 71.4224 -382.126 29.9835 -60.8684 29.9823 -11.9072 GPRESSURE: 755000 129.153 82.625 64.0401 75.1838 -372.706 -92.1547 -121.762 38.8287 29.8397 PRESSAVG: 755000 22.0246 17.0936 0.0555837 17.0936 11.4109 16.4584 0.0555742 16.4584 -31.1238 GPRESSAVG: 755000 22.1892 17.4475 -0.109333 17.0291 11.2452 16.3841 0.544713 16.5941 -31.0404 TIMING: 755000 CPU: 1968.25, 0.00257122/step Wall: 1968.25, 0.00257122/step, 6.60303 hours remaining, 206.000000 MB of memory in use. ENERGY: 755000 623.0418 1909.5035 1843.5461 102.7106 -212679.8045 17941.0495 0.0000 0.0000 34537.9239 -155722.0291 298.9975 -190259.9530 -155626.3362 299.4850 -103.4062 -71.2376 562263.2278 0.7706 0.7980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 755000 WRITING COORDINATES TO RESTART FILE AT STEP 755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 756000 -139.663 5.74545 -171.892 5.74621 96.0025 40.2351 -171.892 40.2331 -152.996 GPRESSURE: 756000 -75.3254 78.0308 -109.76 1.16202 127.374 113.698 -172.012 1.23359 -149.465 PRESSAVG: 756000 4.36395 28.303 8.07497 28.303 5.13526 4.30264 8.07502 4.3026 -16.0125 GPRESSAVG: 756000 4.46998 28.1928 7.84593 28.6979 4.94256 4.50152 7.98749 4.11638 -15.8352 TIMING: 756000 CPU: 1970.84, 0.00259056/step Wall: 1970.84, 0.00259056/step, 6.65199 hours remaining, 206.000000 MB of memory in use. ENERGY: 756000 641.8233 1923.3114 1851.0054 101.4589 -212589.7471 18061.4016 0.0000 0.0000 34433.9510 -155576.7956 298.0974 -190010.7465 -155480.8620 298.9652 -65.5521 -32.4724 563497.6772 -2.1711 -2.1409 LDB: ============= START OF LOAD BALANCING ============== 1974.87 LDB: ============== END OF LOAD BALANCING =============== 1974.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1974.87 LDB: ============= START OF LOAD BALANCING ============== 1975.13 LDB: Largest compute 5797 load 0.024983 is 20.9% of average load 0.119432 LDB: Average compute 0.001361 is 1.1% of average load 0.119432 LDB: TIME 1975.13 LOAD: AVG 0.119432 MAX 0.170438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.285 MB LDB: TIME 1975.13 LOAD: AVG 0.119432 MAX 0.170438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.488 MB LDB: TIME 1975.13 LOAD: AVG 0.119432 MAX 0.170438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1975.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1975.14 PRESSURE: 757000 251.367 -228.112 -53.8993 -228.112 119.395 -18.322 -53.8987 -18.3215 -129.958 GPRESSURE: 757000 310.942 -189.56 -68.7607 -177.584 161.948 -31.0933 -63.6255 -14.5985 -121.6 PRESSAVG: 757000 24.2838 -21.1696 -4.01234 -21.1696 -12.3299 -31.2829 -4.01233 -31.2829 -12.0541 GPRESSAVG: 757000 24.1071 -21.6017 -3.93521 -21.305 -12.3112 -31.5108 -3.75472 -30.7459 -12.0804 TIMING: 757000 CPU: 1973.43, 0.0025915/step Wall: 1973.43, 0.0025915/step, 6.65367 hours remaining, 206.695312 MB of memory in use. ENERGY: 757000 634.0572 1887.9347 1852.7387 93.7996 -212827.9699 18191.9046 0.0000 0.0000 34356.0826 -155811.4525 297.4232 -190167.5351 -155708.0914 299.2603 80.2678 117.0968 561942.0530 -0.0334 -0.0949 PRESSURE: 758000 -115.689 -58.0764 124.726 -58.0758 -124.924 -19.583 124.725 -19.5824 -90.5853 GPRESSURE: 758000 -120.102 -144.54 162.171 -37.4137 -113.414 34.9284 70.3423 -33.7828 -5.58786 PRESSAVG: 758000 -3.25653 -2.42712 -25.0751 -2.42711 19.5204 -27.4977 -25.0751 -27.4977 -11.5958 GPRESSAVG: 758000 -3.19728 -2.06096 -25.341 -2.52071 19.6083 -27.4121 -25.2963 -27.7641 -11.6253 TIMING: 758000 CPU: 1976.01, 0.00257771/step Wall: 1976.01, 0.00257771/step, 6.61755 hours remaining, 206.898438 MB of memory in use. ENERGY: 758000 625.3929 1875.3528 1849.5782 105.2010 -212804.8086 18009.7221 0.0000 0.0000 34681.6134 -155657.9481 300.2414 -190339.5615 -155552.3400 299.8234 -110.3994 -79.7013 562323.9470 1.5560 1.5952 PRESSURE: 759000 169.043 34.8814 -246.206 34.881 -260.303 74.8485 -246.207 74.8497 -45.7937 GPRESSURE: 759000 223.376 112.654 -179.459 26.5437 -245.426 56.4848 -303.884 63.5415 -21.0359 PRESSAVG: 759000 13.4983 -3.9489 3.65703 -3.94888 23.3418 -8.57225 3.65702 -8.57226 -31.6377 GPRESSAVG: 759000 13.704 -3.98336 4.0526 -3.74351 23.1977 -8.60827 3.60763 -8.75651 -31.8819 TIMING: 759000 CPU: 1978.59, 0.00257626/step Wall: 1978.59, 0.00257626/step, 6.61311 hours remaining, 206.898438 MB of memory in use. ENERGY: 759000 607.8400 1868.6032 1865.6993 106.6002 -213135.8171 18237.2711 0.0000 0.0000 34723.5589 -155726.2443 300.6045 -190449.8032 -155634.1093 299.3676 -45.6846 -14.3621 561925.3737 1.7342 1.6732 PRESSURE: 760000 320.441 46.5889 -11.6556 46.5892 -298.83 -317.343 -11.6547 -317.344 -107.186 GPRESSURE: 760000 346.816 -8.21588 29.6735 44.7297 -244.41 -223.419 15.5793 -268.517 -87.4057 PRESSAVG: 760000 19.522 2.65702 -34.5866 2.65699 -19.8176 -9.90539 -34.5866 -9.90537 6.38591 GPRESSAVG: 760000 19.341 2.47516 -34.2007 2.11021 -19.8564 -9.59669 -34.9527 -9.90439 6.9034 TIMING: 760000 CPU: 1981.17, 0.00257834/step Wall: 1981.17, 0.00257834/step, 6.61775 hours remaining, 206.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760000 608.8272 1900.0384 1821.0172 110.1830 -212692.1564 18101.4171 0.0000 0.0000 34752.2414 -155398.4321 300.8528 -190150.6735 -155304.7054 299.8656 -28.5248 5.0003 562110.1870 2.0301 2.1293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 760000 WRITING COORDINATES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1985.26 LDB: ============== END OF LOAD BALANCING =============== 1985.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1985.26 LDB: ============= START OF LOAD BALANCING ============== 1985.52 LDB: Largest compute 5798 load 0.024538 is 20.6% of average load 0.119393 LDB: Average compute 0.001358 is 1.1% of average load 0.119393 LDB: TIME 1985.52 LOAD: AVG 0.119393 MAX 0.170456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.883 MB LDB: TIME 1985.52 LOAD: AVG 0.119393 MAX 0.170456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.906 MB LDB: TIME 1985.52 LOAD: AVG 0.119393 MAX 0.170456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1985.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 1985.53 Info: useSync: 0 useProxySync: 0 PRESSURE: 761000 9.57854 -69.0609 6.99702 -69.0613 50.5278 -87.0618 6.99713 -87.0624 -18.3408 GPRESSURE: 761000 49.302 -97.1977 13.6823 -65.5421 70.3448 -117.804 -72.233 -113.582 34.2465 PRESSAVG: 761000 -16.1134 11.2562 30.2006 11.2562 16.6303 0.197257 30.2006 0.197249 0.939511 GPRESSAVG: 761000 -16.2243 11.5141 29.7295 11.5752 16.5849 0.106478 30.5188 0.0728921 0.773589 TIMING: 761000 CPU: 1983.82, 0.00265583/step Wall: 1983.82, 0.00265583/step, 6.81588 hours remaining, 203.601562 MB of memory in use. ENERGY: 761000 634.5898 1915.7886 1880.7492 106.5731 -213145.4893 18211.4068 0.0000 0.0000 34784.6189 -155611.7628 301.1331 -190396.3817 -155518.7676 299.7383 13.9218 51.2978 561416.2264 0.4855 0.3781 PRESSURE: 762000 183.659 11.1231 45.4053 11.1242 56.2654 74.0781 45.4055 74.0802 227.852 GPRESSURE: 762000 190.559 -57.008 48.1234 36.4942 134.848 -16.6419 41.7741 107.555 250.218 PRESSAVG: 762000 -6.80142 -3.35413 3.14529 -3.35409 51.4363 8.38197 3.1453 8.38199 -33.6388 GPRESSAVG: 762000 -6.82252 -3.92424 2.83828 -3.36304 51.1349 8.33117 3.10115 8.46636 -33.639 TIMING: 762000 CPU: 1986.4, 0.0025766/step Wall: 1986.4, 0.0025766/step, 6.61184 hours remaining, 203.601562 MB of memory in use. ENERGY: 762000 611.1362 1845.4286 1844.9446 116.2890 -213070.8477 18454.1924 0.0000 0.0000 34702.5600 -155496.2970 300.4227 -190198.8570 -155401.5651 298.9559 155.9253 191.8749 560824.4804 3.6653 3.5578 PRESSURE: 763000 -254.996 12.5234 13.1035 12.5224 -274.659 -133.137 13.1027 -133.135 20.2319 GPRESSURE: 763000 -201.411 16.2499 -0.185131 86.3333 -199.774 -204.046 20.594 -91.673 -12.9539 PRESSAVG: 763000 -35.3098 11.4187 15.7236 11.4187 66.9104 0.0993441 15.7235 0.0994158 -27.732 GPRESSAVG: 763000 -35.5183 12.0411 16.1391 11.12 67.1243 0.358609 15.4371 0.141827 -27.8011 TIMING: 763000 CPU: 1988.97, 0.00256819/step Wall: 1988.97, 0.00256819/step, 6.58954 hours remaining, 203.601562 MB of memory in use. ENERGY: 763000 653.8346 1951.4014 1845.0981 105.1737 -212528.0074 18020.6159 0.0000 0.0000 34376.4323 -155575.4515 297.5994 -189951.8838 -155478.1094 299.8149 -169.8074 -138.0465 563826.8084 1.2895 1.2683 PRESSURE: 764000 -40.4028 -9.01502 -57.6886 -9.01603 -137.014 -74.8202 -57.6888 -74.8208 77.3647 GPRESSURE: 764000 34.226 -37.4381 3.32229 -0.50987 -103.675 -122.527 -62.1864 -32.1305 71.5169 PRESSAVG: 764000 -6.86009 -22.3794 24.6564 -22.3795 14.7598 -26.0394 24.6564 -26.0393 2.40628 GPRESSAVG: 764000 -6.8502 -22.5284 24.4479 -22.3816 14.9271 -26.1515 25.1504 -26.3859 2.48252 TIMING: 764000 CPU: 1991.55, 0.00257994/step Wall: 1991.55, 0.00257994/step, 6.61897 hours remaining, 203.601562 MB of memory in use. ENERGY: 764000 658.6720 1918.1442 1860.0119 120.0579 -213026.1766 18112.8165 0.0000 0.0000 34931.0843 -155425.3898 302.4011 -190356.4741 -155337.2999 299.8902 -33.3505 0.6895 561805.9706 3.4353 3.5198 LDB: ============= START OF LOAD BALANCING ============== 1995.57 LDB: ============== END OF LOAD BALANCING =============== 1995.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1995.57 LDB: ============= START OF LOAD BALANCING ============== 1995.83 LDB: Largest compute 5797 load 0.025779 is 21.6% of average load 0.119404 LDB: Average compute 0.001365 is 1.1% of average load 0.119404 LDB: TIME 1995.84 LOAD: AVG 0.119404 MAX 0.170801 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.305 MB LDB: TIME 1995.84 LOAD: AVG 0.119404 MAX 0.170801 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.305 MB LDB: TIME 1995.84 LOAD: AVG 0.119404 MAX 0.170801 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.305 MB LDB: ============== END OF LOAD BALANCING =============== 1995.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1995.84 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 765000 WRITING COORDINATES TO RESTART FILE AT STEP 765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 765000 -302.345 -180.439 101.186 -180.44 -41.7541 81.8696 101.187 81.8695 -132.537 GPRESSURE: 765000 -243.016 -185.635 66.001 -191.422 -36.2585 132.972 101.607 57.8911 -103.427 PRESSAVG: 765000 7.42474 31.3015 6.8987 31.3015 -0.665707 14.1869 6.89877 14.187 -3.22367 GPRESSAVG: 765000 7.37948 31.2104 7.44632 31.352 -1.04897 14.3193 6.70707 14.2792 -2.94934 TIMING: 765000 CPU: 1994.2, 0.00265766/step Wall: 1994.2, 0.00265766/step, 6.81763 hours remaining, 204.625000 MB of memory in use. ENERGY: 765000 637.8052 1923.2221 1826.0319 110.2499 -212252.4680 17861.8636 0.0000 0.0000 34496.4243 -155396.8711 298.6382 -189893.2954 -155302.6483 300.2618 -158.8786 -127.5672 563652.0002 1.1785 1.1271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 765000 PRESSURE: 766000 -221.49 -29.6985 -16.2182 -29.6976 75.6438 74.3974 -16.2184 74.3967 -142.558 GPRESSURE: 766000 -170.682 7.00164 13.5857 -38.6242 91.2296 38.5679 -54.2075 26.8724 -108.709 PRESSAVG: 766000 -6.05173 10.5778 22.0426 10.5778 24.528 12.4352 22.0427 12.4352 -15.5975 GPRESSAVG: 766000 -6.07328 10.3622 21.768 10.9202 24.3693 12.3912 21.8468 12.8059 -15.5834 TIMING: 766000 CPU: 1996.79, 0.00258189/step Wall: 1996.79, 0.00258189/step, 6.62255 hours remaining, 204.625000 MB of memory in use. ENERGY: 766000 634.3416 1875.3491 1830.1511 102.5550 -212694.9969 18023.4199 0.0000 0.0000 34699.1247 -155530.0555 300.3930 -190229.1802 -155436.8641 299.7201 -96.1349 -62.7202 560414.4096 0.9596 0.9042 PRESSURE: 767000 -204.179 -83.2028 -139.663 -83.2022 -6.21654 -73.5969 -139.663 -73.5965 -124.54 GPRESSURE: 767000 -197.854 -97.0919 -98.497 -90.5056 8.04985 -39.9756 -142.932 -0.123171 -51.4264 PRESSAVG: 767000 -49.168 2.36561 8.48016 2.36561 23.5968 -12.5748 8.48016 -12.5747 25.8904 GPRESSAVG: 767000 -49.0213 2.81048 8.89526 1.69845 23.6672 -12.3561 8.60828 -12.6714 25.5591 TIMING: 767000 CPU: 1999.37, 0.00258047/step Wall: 1999.37, 0.00258047/step, 6.6182 hours remaining, 204.625000 MB of memory in use. ENERGY: 767000 666.0585 1921.5999 1859.6063 106.6015 -212858.2711 18106.3394 0.0000 0.0000 34685.0671 -155512.9984 300.2713 -190198.0655 -155419.7131 299.9042 -111.6453 -80.4101 560625.6392 0.1064 0.0683 PRESSURE: 768000 71.9379 -31.1667 -19.9354 -31.1666 90.4358 -118.9 -19.9353 -118.9 -136.622 GPRESSURE: 768000 120.749 -29.4102 -79.8767 -29.562 68.6769 -42.7763 0.220623 -127.347 -62.8289 PRESSAVG: 768000 10.0892 -4.06989 -16.1101 -4.06991 9.19743 13.1495 -16.1101 13.1495 -19.8035 GPRESSAVG: 768000 9.83099 -4.25265 -16.286 -3.18602 9.10072 13.5826 -16.1321 12.8791 -19.6098 TIMING: 768000 CPU: 2001.94, 0.00257527/step Wall: 2001.94, 0.00257527/step, 6.60413 hours remaining, 204.625000 MB of memory in use. ENERGY: 768000 659.4508 1907.0740 1853.6526 114.6956 -213258.5549 18257.7907 0.0000 0.0000 34557.6390 -155908.2522 299.1681 -190465.8913 -155802.1663 299.3904 8.5839 42.1989 563164.5970 -0.1723 -0.2260 LDB: ============= START OF LOAD BALANCING ============== 2005.96 LDB: ============== END OF LOAD BALANCING =============== 2005.96 LDB: =============== DONE WITH MIGRATION ================ 2005.97 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2006.22 LDB: Largest compute 5797 load 0.023891 is 20.0% of average load 0.119454 LDB: Average compute 0.001364 is 1.1% of average load 0.119454 LDB: TIME 2006.23 LOAD: AVG 0.119454 MAX 0.173293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.305 MB LDB: TIME 2006.23 LOAD: AVG 0.119454 MAX 0.173293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.305 MB LDB: TIME 2006.23 LOAD: AVG 0.119454 MAX 0.173293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2006.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2006.23 PRESSURE: 769000 50.5889 6.52417 -108.353 6.52417 223.887 -11.5106 -108.353 -11.51 -141.678 GPRESSURE: 769000 135.787 -11.6183 -49.5211 16.0518 227.553 -39.5009 -180.57 -62.7751 -125.886 PRESSAVG: 769000 -1.85011 -5.33264 5.4458 -5.33264 4.97062 -12.5817 5.44578 -12.5817 1.08712 GPRESSAVG: 769000 -1.72434 -5.06019 5.14231 -6.04967 4.91138 -12.704 5.63919 -12.8339 0.913306 TIMING: 769000 CPU: 2004.53, 0.00258955/step Wall: 2004.53, 0.00258955/step, 6.64004 hours remaining, 205.218750 MB of memory in use. ENERGY: 769000 647.2052 1918.0322 1836.0865 117.8795 -213179.5116 18373.4991 0.0000 0.0000 34733.6432 -155553.1659 300.6918 -190286.8091 -155460.8939 299.5689 44.2658 79.1515 563553.3928 1.4025 1.3668 PRESSURE: 770000 60.7014 61.585 -108.29 61.5843 -242.79 32.0508 -108.29 32.0492 141.99 GPRESSURE: 770000 75.1344 164.031 -129.829 -0.574202 -141.133 56.0715 -116.595 41.0285 120.692 PRESSAVG: 770000 -54.1019 -13.139 14.3727 -13.139 36.8586 -2.34193 14.3726 -2.34191 13.5375 GPRESSAVG: 770000 -54.3203 -13.8334 14.6117 -12.7868 36.7519 -2.31197 14.3237 -2.24231 13.6553 TIMING: 770000 CPU: 2007.11, 0.00257469/step Wall: 2007.11, 0.00257469/step, 6.60122 hours remaining, 205.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770000 660.7910 1866.5878 1835.8500 107.3227 -212603.1639 18168.5684 0.0000 0.0000 34682.1141 -155281.9298 300.2457 -189964.0439 -155190.7739 300.0214 -13.3660 18.2312 561875.4441 -1.2353 -1.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 770000 WRITING COORDINATES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 771000 86.7338 29.6774 -6.32048 29.6766 110.354 96.7773 -6.3212 96.7759 56.3645 GPRESSURE: 771000 87.3299 4.23336 -112.139 59.6782 83.4073 78.9926 -34.0505 118.056 163.617 PRESSAVG: 771000 -5.4399 -8.78847 11.7522 -8.78847 10.6959 9.90037 11.7522 9.90033 -3.68776 GPRESSAVG: 771000 -5.66344 -8.47084 12.3139 -9.1839 10.8754 9.62087 11.3713 10.3841 -3.57982 TIMING: 771000 CPU: 2009.7, 0.00259387/step Wall: 2009.7, 0.00259387/step, 6.64967 hours remaining, 205.421875 MB of memory in use. ENERGY: 771000 637.7216 1810.7988 1848.8072 97.9050 -212469.2459 18150.1518 0.0000 0.0000 34528.0208 -155395.8409 298.9117 -189923.8616 -155295.8689 300.1324 84.4843 111.4515 562696.0527 0.5228 0.5440 PRESSURE: 772000 20.079 21.4219 -45.799 21.421 -329.853 14.7214 -45.7987 14.7229 -367.964 GPRESSURE: 772000 -14.5642 27.9529 -74.4975 49.4399 -262.34 19.9534 8.24471 16.367 -318.142 PRESSAVG: 772000 2.9065 2.36199 18.0546 2.36199 12.0778 -4.57721 18.0546 -4.57727 -21.4473 GPRESSAVG: 772000 3.31016 2.20826 18.3424 2.85676 12.018 -4.57041 17.9715 -4.56531 -21.8666 TIMING: 772000 CPU: 2012.28, 0.00257845/step Wall: 2012.28, 0.00257845/step, 6.60942 hours remaining, 205.421875 MB of memory in use. ENERGY: 772000 648.7844 1869.3205 1896.2878 120.2965 -212163.0010 17631.7547 0.0000 0.0000 34604.7588 -155391.7983 299.5761 -189996.5571 -155301.0869 300.1615 -225.9128 -198.3488 562527.3672 -2.1543 -2.1795 LDB: ============= START OF LOAD BALANCING ============== 2016.3 LDB: ============== END OF LOAD BALANCING =============== 2016.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2016.31 LDB: ============= START OF LOAD BALANCING ============== 2016.56 LDB: Largest compute 5797 load 0.024558 is 20.6% of average load 0.119463 LDB: Average compute 0.001364 is 1.1% of average load 0.119463 LDB: TIME 2016.57 LOAD: AVG 0.119463 MAX 0.173677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 2016.57 LOAD: AVG 0.119463 MAX 0.173677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.027 MB LDB: TIME 2016.57 LOAD: AVG 0.119463 MAX 0.173677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.027 MB LDB: ============== END OF LOAD BALANCING =============== 2016.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2016.58 PRESSURE: 773000 50.3971 -0.959526 169.187 -0.958715 -37.8034 -66.4284 169.186 -66.43 -133.647 GPRESSURE: 773000 111.373 -69.9706 175.192 -83.9325 -2.58097 -151.042 59.1327 -8.04595 -138.319 PRESSAVG: 773000 -14.8049 19.6461 12.6834 19.6462 12.8324 18.9779 12.6834 18.9779 14.2915 GPRESSAVG: 773000 -15.0996 19.3514 12.2757 19.8035 12.8889 19.1766 12.3964 18.9823 14.5853 TIMING: 773000 CPU: 2014.87, 0.00259595/step Wall: 2014.87, 0.00259595/step, 6.65357 hours remaining, 205.468750 MB of memory in use. ENERGY: 773000 634.7189 1842.3339 1848.2870 109.8617 -213009.2507 18060.3614 0.0000 0.0000 34522.7636 -155990.9242 298.8662 -190513.6878 -155900.6345 299.3520 -40.3511 -9.8422 560809.0085 4.1063 4.1249 PRESSURE: 774000 -179.151 50.4003 5.89912 50.3993 -374.209 -66.9293 5.89847 -66.9288 -138.047 GPRESSURE: 774000 -164.567 104.436 -8.49084 -23.9202 -342.2 -33.7331 -0.232542 -94.3465 -87.9606 PRESSAVG: 774000 47.4819 -7.64308 -9.79723 -7.64309 -44.3442 -27.9052 -9.79722 -27.9052 -10.3007 GPRESSAVG: 774000 47.5147 -7.24448 -9.78877 -7.9209 -44.2902 -27.8241 -9.43025 -28.0298 -10.1652 TIMING: 774000 CPU: 2017.45, 0.00257902/step Wall: 2017.45, 0.00257902/step, 6.60945 hours remaining, 205.468750 MB of memory in use. ENERGY: 774000 662.1262 1852.6806 1834.6475 102.6733 -212599.2219 17867.1071 0.0000 0.0000 34369.4483 -155910.5389 297.5390 -190279.9873 -155825.1254 298.4018 -230.4691 -198.2428 563168.5156 -2.3876 -2.3136 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 775000 WRITING COORDINATES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART COORDINATES PRESSURE: 775000 55.916 125.471 -49.9781 125.472 180.621 -39.2297 -49.9772 -39.231 190.48 GPRESSURE: 775000 76.3074 12.9672 0.149195 141.399 214.358 2.1725 -117.723 -43.697 219.617 PRESSAVG: 775000 2.17588 7.12821 -5.93015 7.12819 8.97354 16.5396 -5.93014 16.5396 -1.21523 GPRESSAVG: 775000 2.38701 6.52226 -6.02967 7.57183 8.8902 16.5146 -6.06764 16.5026 -1.62002 TIMING: 775000 CPU: 2020.11, 0.00265538/step Wall: 2020.11, 0.00265538/step, 6.80441 hours remaining, 205.726562 MB of memory in use. ENERGY: 775000 604.3256 1918.2865 1858.7494 112.9544 -213147.4761 18429.1975 0.0000 0.0000 34452.1968 -155771.7658 298.2553 -190223.9626 -155678.4377 298.6006 142.3391 170.0943 562204.0408 3.3114 3.2191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 775000 WRITING VELOCITIES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 776000 -118.638 97.4114 71.2529 97.4117 86.3179 67.7526 71.2526 67.7513 56.3317 GPRESSURE: 776000 -81.1795 142.399 15.4534 108.002 135.583 28.1676 82.3042 142.632 76.9608 PRESSAVG: 776000 26.2482 36.4927 9.64929 36.4927 -30.2129 21.4511 9.64927 21.4511 17.1211 GPRESSAVG: 776000 26.274 37.375 9.5673 36.3816 -30.0415 21.368 9.65917 21.3792 17.0501 TIMING: 776000 CPU: 2022.69, 0.00258508/step Wall: 2022.69, 0.00258508/step, 6.62355 hours remaining, 205.726562 MB of memory in use. ENERGY: 776000 607.1326 1908.0540 1844.5091 103.5495 -213022.3027 18173.6870 0.0000 0.0000 34455.9501 -155929.4204 298.2878 -190385.3705 -155827.2076 298.7785 8.0037 43.7882 562305.1864 4.3854 4.4275 LDB: ============= START OF LOAD BALANCING ============== 2026.72 LDB: ============== END OF LOAD BALANCING =============== 2026.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2026.72 LDB: ============= START OF LOAD BALANCING ============== 2026.98 LDB: Largest compute 5797 load 0.023867 is 20.0% of average load 0.119373 LDB: Average compute 0.001363 is 1.1% of average load 0.119373 LDB: TIME 2026.98 LOAD: AVG 0.119373 MAX 0.170177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.836 MB LDB: TIME 2026.98 LOAD: AVG 0.119373 MAX 0.170177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.094 MB LDB: TIME 2026.98 LOAD: AVG 0.119373 MAX 0.170177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.094 MB LDB: ============== END OF LOAD BALANCING =============== 2026.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2026.99 PRESSURE: 777000 137.009 141.177 91.8706 141.178 -96.0647 -0.879354 91.8707 -0.879027 198.96 GPRESSURE: 777000 164.965 194.789 77.1759 95.3447 15.4387 -61.0929 126.128 53.7013 166.71 PRESSAVG: 777000 19.4766 -1.80299 9.06659 -1.803 -14.7883 -10.8639 9.06661 -10.8639 13.7826 GPRESSAVG: 777000 19.5017 -2.33608 9.05291 -1.60735 -14.8187 -10.9895 9.25177 -10.5677 13.6079 TIMING: 777000 CPU: 2025.29, 0.0025925/step Wall: 2025.29, 0.0025925/step, 6.64185 hours remaining, 204.316406 MB of memory in use. ENERGY: 777000 632.8823 1868.5710 1852.5358 105.9634 -213411.2652 18372.0406 0.0000 0.0000 34567.8934 -156011.3788 299.2569 -190579.2721 -155911.1169 298.1442 79.9681 115.7046 561384.7934 6.1569 6.0970 PRESSURE: 778000 72.3163 -18.5116 22.7377 -18.511 19.2411 -93.4078 22.7375 -93.4086 64.0871 GPRESSURE: 778000 90.5137 -56.2032 13.7816 1.94104 114.864 -31.3454 33.2475 -129.734 60.6259 PRESSAVG: 778000 9.4365 -16.4726 -4.61944 -16.4725 -20.8635 -6.85416 -4.61946 -6.85418 18.0087 GPRESSAVG: 778000 9.48807 -16.2396 -4.88304 -16.6972 -21.1674 -6.58685 -4.85542 -7.20755 18.1399 TIMING: 778000 CPU: 2027.86, 0.00257866/step Wall: 2027.86, 0.00257866/step, 6.60566 hours remaining, 204.519531 MB of memory in use. ENERGY: 778000 616.7437 1908.7992 1851.0956 107.5198 -213277.9240 18236.3242 0.0000 0.0000 34460.0373 -156097.4041 298.3232 -190557.4415 -156003.1329 298.8102 51.8815 88.6678 561188.2897 2.1939 2.1536 PRESSURE: 779000 65.9991 -57.0265 12.3632 -57.0249 -284.734 -88.0499 12.3629 -88.0509 -94.9254 GPRESSURE: 779000 92.7575 -44.2447 22.7949 -1.53558 -294.027 -38.2692 -70.368 -93.4984 -10.6633 PRESSAVG: 779000 -1.75595 18.8363 -23.2232 18.8363 -2.63623 3.08688 -23.2232 3.08686 5.64449 GPRESSAVG: 779000 -1.81983 18.7379 -22.9687 18.9607 -2.60254 3.30544 -23.2511 3.11483 5.58234 TIMING: 779000 CPU: 2030.44, 0.00257981/step Wall: 2030.44, 0.00257981/step, 6.6079 hours remaining, 204.519531 MB of memory in use. ENERGY: 779000 628.9526 1859.2246 1848.6720 115.6737 -213154.0215 18044.5082 0.0000 0.0000 34638.7739 -156018.2165 299.8705 -190656.9903 -155927.2436 298.4131 -104.5533 -70.6444 561708.8878 0.4174 0.3867 PRESSURE: 780000 -1.80233 -10.2066 -80.1902 -10.207 -255.067 -13.2841 -80.19 -13.2848 -158.579 GPRESSURE: 780000 38.6058 -25.1036 -21.0076 19.5673 -256.268 7.54339 -87.6895 -11.6801 -100.621 PRESSAVG: 780000 7.71298 0.222287 6.42053 0.222259 -25.0571 27.9508 6.42054 27.9508 22.928 GPRESSAVG: 780000 8.03154 0.466369 6.27228 -0.147755 -24.998 27.9256 6.72688 27.8679 22.8542 TIMING: 780000 CPU: 2033.02, 0.00257961/step Wall: 2033.02, 0.00257961/step, 6.60666 hours remaining, 204.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780000 651.0090 1906.5622 1849.3723 121.4617 -213113.9783 18147.0014 0.0000 0.0000 34506.9675 -155931.6041 298.7295 -190438.5716 -155832.7550 298.6410 -138.4826 -106.0946 562633.9722 1.8613 1.9626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 780000 WRITING COORDINATES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2037.12 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2037.12 LDB: =============== DONE WITH MIGRATION ================ 2037.12 LDB: ============= START OF LOAD BALANCING ============== 2037.38 LDB: Largest compute 5797 load 0.024291 is 20.3% of average load 0.119570 LDB: Average compute 0.001359 is 1.1% of average load 0.119570 LDB: TIME 2037.39 LOAD: AVG 0.11957 MAX 0.168374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 2037.39 LOAD: AVG 0.11957 MAX 0.168374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: TIME 2037.39 LOAD: AVG 0.11957 MAX 0.168374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2037.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 2037.39 Info: useSync: 0 useProxySync: 0 PRESSURE: 781000 197.709 29.4223 7.88 29.4216 -116.413 27.6586 7.87874 27.6578 -251.275 GPRESSURE: 781000 263.618 8.377 13.6507 70.8002 -74.34 11.0019 3.02655 24.4787 -258.682 PRESSAVG: 781000 13.8869 9.4239 2.00224 9.42386 -36.1676 14.5044 2.00224 14.5044 12.8289 GPRESSAVG: 781000 13.7392 9.21444 2.17786 10.119 -35.8664 14.6499 1.70983 14.6893 13.0643 TIMING: 781000 CPU: 2035.69, 0.00266575/step Wall: 2035.69, 0.00266575/step, 6.82653 hours remaining, 205.027344 MB of memory in use. ENERGY: 781000 669.6138 1868.1814 1845.8282 114.5283 -213062.0005 18290.6547 0.0000 0.0000 34561.7804 -155711.4136 299.2040 -190273.1940 -155607.4898 298.6844 -56.6596 -23.1346 562563.4152 -3.1506 -3.0209 PRESSURE: 782000 -20.5891 -106.217 166.364 -106.217 28.2229 -177.523 166.364 -177.524 -58.0828 GPRESSURE: 782000 -47.5765 -88.2637 64.6588 -79.5519 128.845 -178.375 139.018 -117.379 -19.5777 PRESSAVG: 782000 -19.0668 -1.75825 4.52784 -1.75822 -2.85243 -11.6377 4.52782 -11.6377 15.306 GPRESSAVG: 782000 -19.0037 -1.56122 4.58483 -2.17893 -2.99371 -11.72 4.50187 -11.8777 15.1945 TIMING: 782000 CPU: 2038.27, 0.00257833/step Wall: 2038.27, 0.00257833/step, 6.60196 hours remaining, 205.097656 MB of memory in use. ENERGY: 782000 658.0646 1891.8386 1844.5411 113.2079 -212999.1966 18128.9458 0.0000 0.0000 34667.5907 -155695.0078 300.1200 -190362.5986 -155604.8437 299.2160 -16.8163 20.5636 561477.0364 -2.2044 -2.2676 PRESSURE: 783000 -138.4 -48.1596 2.14289 -48.1586 -56.9785 -111.894 2.14307 -111.894 -88.594 GPRESSURE: 783000 -131.3 -32.3615 -47.8941 -15.0002 -37.8788 -71.8648 60.7148 -132.882 -20.482 PRESSAVG: 783000 17.3078 31.2637 25.0256 31.2637 -14.5244 -20.3015 25.0257 -20.3015 -14.6402 GPRESSAVG: 783000 17.59 30.7583 24.8451 31.5303 -14.7853 -20.3789 25.6766 -19.9442 -14.5935 TIMING: 783000 CPU: 2040.85, 0.00258109/step Wall: 2040.85, 0.00258109/step, 6.60832 hours remaining, 205.097656 MB of memory in use. ENERGY: 783000 633.7746 1891.8742 1842.4391 100.0499 -212973.3480 18226.0733 0.0000 0.0000 34541.7809 -155737.3560 299.0309 -190279.1368 -155640.5604 299.5728 -94.6576 -63.2202 563691.9985 -3.9523 -3.9296 PRESSURE: 784000 -262.129 -263.332 -19.5356 -263.332 -97.4505 111.107 -19.5354 111.107 -142.784 GPRESSURE: 784000 -196.531 -268.042 49.0118 -170.93 -53.226 49.5487 18.4837 173.146 -159.579 PRESSAVG: 784000 11.2101 31.045 7.0441 31.045 7.88216 6.8705 7.04409 6.87051 -7.91171 GPRESSAVG: 784000 11.1144 31.4317 7.67612 30.7103 8.07341 6.86402 6.59092 6.39249 -8.19292 TIMING: 784000 CPU: 2043.43, 0.00258226/step Wall: 2043.43, 0.00258226/step, 6.61058 hours remaining, 205.097656 MB of memory in use. ENERGY: 784000 658.3644 1880.8492 1853.0360 104.0954 -212912.9579 17982.9162 0.0000 0.0000 34823.8837 -155609.8131 301.4730 -190433.6968 -155520.2677 299.9268 -167.4544 -136.4452 565033.3223 3.7268 3.6649 LDB: ============= START OF LOAD BALANCING ============== 2047.46 LDB: ============== END OF LOAD BALANCING =============== 2047.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2047.46 LDB: ============= START OF LOAD BALANCING ============== 2047.72 LDB: Largest compute 5797 load 0.023642 is 19.8% of average load 0.119440 LDB: Average compute 0.001361 is 1.1% of average load 0.119440 LDB: TIME 2047.72 LOAD: AVG 0.11944 MAX 0.170964 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 2047.72 LOAD: AVG 0.11944 MAX 0.170964 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.824 MB LDB: TIME 2047.72 LOAD: AVG 0.11944 MAX 0.170964 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2047.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2047.73 PRESSURE: 785000 -347.074 -95.7808 22.959 -95.7797 -155.228 131.511 22.9589 131.51 -188.401 GPRESSURE: 785000 -331.422 -46.2889 8.06224 -42.8468 -92.1391 158.051 -64.4804 79.7719 -179.038 PRESSAVG: 785000 23.9604 -9.82149 32.5692 -9.82151 -15.4123 6.47813 32.5692 6.47817 -0.0478978 GPRESSAVG: 785000 23.9663 -10.0935 32.297 -9.70634 -15.3179 6.51423 32.6584 7.08365 0.00987469 TIMING: 785000 CPU: 2046.03, 0.00259624/step Wall: 2046.03, 0.00259624/step, 6.64565 hours remaining, 204.769531 MB of memory in use. ENERGY: 785000 639.9824 1958.8467 1850.1203 118.3140 -212606.9591 17730.6119 0.0000 0.0000 34506.6110 -155802.4728 298.7264 -190309.0839 -155710.2380 299.1747 -230.2346 -200.8663 562122.4811 2.8334 2.8861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 785000 WRITING COORDINATES TO RESTART FILE AT STEP 785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 786000 -16.1363 -82.7662 -32.8527 -82.766 143.477 -145.774 -32.8525 -145.775 -7.61711 GPRESSURE: 786000 10.8782 -68.3731 -76.9332 -36.3624 151.013 -73.3944 -10.3254 -195.952 58.6302 PRESSAVG: 786000 21.6208 16.3776 17.5938 16.3776 -47.6097 -6.68514 17.5938 -6.68511 23.8706 GPRESSAVG: 786000 21.531 16.4476 17.2822 16.4429 -47.5607 -7.2959 17.7546 -6.55599 23.9725 TIMING: 786000 CPU: 2048.63, 0.00260161/step Wall: 2048.63, 0.00260161/step, 6.65868 hours remaining, 205.355469 MB of memory in use. ENERGY: 786000 590.5717 1899.5828 1845.4299 108.8518 -212846.2479 17997.7653 0.0000 0.0000 34577.1318 -155826.9146 299.3369 -190404.0464 -155735.9002 298.9374 39.9078 73.5073 560241.3906 -0.7061 -0.6857 PRESSURE: 787000 -134.297 -134.442 -11.0864 -134.442 -70.0472 -92.882 -11.0865 -92.8817 52.0478 GPRESSURE: 787000 -126.163 -120.319 28.0149 -234.43 -42.7053 -36.9332 -102.942 -96.5481 103.265 PRESSAVG: 787000 2.28875 -11.8678 2.6426 -11.8678 1.95065 17.5454 2.64259 17.5453 -16.5417 GPRESSAVG: 787000 2.34271 -12.1022 2.87713 -11.6109 1.79871 18.1318 2.25963 17.072 -16.7036 TIMING: 787000 CPU: 2051.21, 0.00258004/step Wall: 2051.21, 0.00258004/step, 6.60276 hours remaining, 205.355469 MB of memory in use. ENERGY: 787000 652.4530 1889.7643 1815.2043 104.3758 -212497.4563 18063.4314 0.0000 0.0000 34610.9049 -155361.3228 299.6293 -189972.2277 -155264.4812 299.9348 -50.7654 -21.8678 563303.8551 -4.1008 -4.1874 PRESSURE: 788000 136.751 -9.60919 80.4276 -9.6096 276.749 28.9505 80.4282 28.9521 229.938 GPRESSURE: 788000 169.743 -72.5423 105.275 14.4965 341.274 -3.32004 117.34 55.6555 231.84 PRESSAVG: 788000 -18.5574 -24.6424 11.4769 -24.6424 30.4018 3.77761 11.4769 3.77763 -14.5307 GPRESSAVG: 788000 -18.6808 -24.2339 11.6982 -25.2374 30.7134 3.89835 11.7369 4.25366 -14.6566 TIMING: 788000 CPU: 2053.79, 0.00258361/step Wall: 2053.79, 0.00258361/step, 6.61117 hours remaining, 205.355469 MB of memory in use. ENERGY: 788000 624.3622 1842.6886 1847.6725 97.1589 -212947.0059 18361.7437 0.0000 0.0000 34472.4987 -155700.8814 298.4311 -190173.3800 -155605.4526 299.5008 214.4793 247.6187 560832.5705 -0.8954 -0.8747 LDB: ============= START OF LOAD BALANCING ============== 2057.82 LDB: ============== END OF LOAD BALANCING =============== 2057.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2057.82 LDB: ============= START OF LOAD BALANCING ============== 2058.08 LDB: Largest compute 5797 load 0.025269 is 21.2% of average load 0.119405 LDB: Average compute 0.001363 is 1.1% of average load 0.119405 LDB: TIME 2058.09 LOAD: AVG 0.119405 MAX 0.170926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 2058.09 LOAD: AVG 0.119405 MAX 0.170926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.461 MB LDB: TIME 2058.09 LOAD: AVG 0.119405 MAX 0.170926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2058.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2058.1 PRESSURE: 789000 -58.3721 246.39 -125.652 246.39 22.6113 171.271 -125.652 171.27 124.958 GPRESSURE: 789000 18.3692 120.565 -120.469 257.142 12.9136 121.318 -175.042 139.229 162.559 PRESSAVG: 789000 8.90624 4.14457 1.54861 4.14464 1.57928 -16.2844 1.5486 -16.2845 9.07512 GPRESSAVG: 789000 8.8454 3.58859 1.30242 4.45787 1.47139 -16.8396 1.68013 -16.3697 9.02732 TIMING: 789000 CPU: 2056.4, 0.00261139/step Wall: 2056.4, 0.00261139/step, 6.68153 hours remaining, 205.472656 MB of memory in use. ENERGY: 789000 660.7049 1900.9685 1857.1473 107.0300 -212874.2516 18181.4140 0.0000 0.0000 34603.0925 -155563.8944 299.5616 -190166.9869 -155474.2211 299.9138 29.7324 64.6140 561918.9153 6.5202 6.4480 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 790000 WRITING COORDINATES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART COORDINATES PRESSURE: 790000 112.616 13.0863 -47.9961 13.0858 284.244 -68.8794 -47.9964 -68.8805 146.067 GPRESSURE: 790000 177.936 -37.3602 -138.86 -35.4213 344.806 -25.4486 12.0272 -14.6843 120.709 PRESSAVG: 790000 -8.90993 -36.6957 19.2044 -36.6956 24.5218 -14.1176 19.2044 -14.1176 -0.454003 GPRESSAVG: 790000 -9.16904 -36.2421 18.8951 -36.9789 24.6942 -14.215 19.1389 -13.8027 -0.406754 TIMING: 790000 CPU: 2059.06, 0.00265735/step Wall: 2059.06, 0.00265735/step, 6.79838 hours remaining, 205.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790000 691.7035 1849.2089 1835.6097 102.1022 -213513.1097 18667.0708 0.0000 0.0000 34553.2916 -155814.1231 299.1305 -190367.4147 -155728.6259 299.0162 180.9756 214.4836 561989.9458 5.0526 5.0395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 790000 WRITING VELOCITIES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 791000 -26.727 -227.622 269.362 -227.621 -92.5787 101.141 269.362 101.142 -62.7794 GPRESSURE: 791000 15.4645 -211.932 183.032 -268.006 -32.9525 141.34 181.566 36.7479 -65.279 PRESSAVG: 791000 -1.63896 12.6698 17.2926 12.6698 1.75835 15.9444 17.2926 15.9444 1.13915 GPRESSAVG: 791000 -1.5858 12.1216 17.7349 13.2063 1.33308 15.5505 17.1124 15.8033 1.23088 TIMING: 791000 CPU: 2061.65, 0.00258688/step Wall: 2061.65, 0.00258688/step, 6.61738 hours remaining, 205.675781 MB of memory in use. ENERGY: 791000 626.0633 1872.0033 1842.8917 102.6698 -212734.2392 18142.7756 0.0000 0.0000 34524.3240 -155623.5114 298.8797 -190147.8354 -155536.0769 299.3154 -60.6950 -27.5890 563538.7720 0.4195 0.3261 PRESSURE: 792000 -49.2574 102.085 -51.1743 102.085 -256.973 92.3171 -51.1741 92.3154 187.508 GPRESSURE: 792000 -9.33035 148.442 -62.4334 103.145 -187.843 146.374 -31.1476 16.9376 168.229 PRESSAVG: 792000 -39.461 25.7042 6.67757 25.7042 11.9324 10.6195 6.67753 10.6196 10.064 GPRESSAVG: 792000 -39.7471 25.6726 6.71084 25.6885 12.2953 11.1184 6.61914 10.2745 10.0268 TIMING: 792000 CPU: 2064.24, 0.0025911/step Wall: 2064.24, 0.0025911/step, 6.62745 hours remaining, 205.675781 MB of memory in use. ENERGY: 792000 681.0403 1867.0005 1822.5497 113.3407 -212749.0171 18046.8634 0.0000 0.0000 34614.8572 -155603.3653 299.6635 -190218.2225 -155505.3112 299.7152 -39.5743 -9.6481 562890.2875 -5.8215 -5.8083 LDB: ============= START OF LOAD BALANCING ============== 2068.26 LDB: ============== END OF LOAD BALANCING =============== 2068.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2068.27 LDB: ============= START OF LOAD BALANCING ============== 2068.53 LDB: Largest compute 5797 load 0.024520 is 20.5% of average load 0.119465 LDB: Average compute 0.001358 is 1.1% of average load 0.119465 LDB: TIME 2068.53 LOAD: AVG 0.119465 MAX 0.170005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.348 MB LDB: TIME 2068.53 LOAD: AVG 0.119465 MAX 0.170005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.348 MB LDB: TIME 2068.53 LOAD: AVG 0.119465 MAX 0.170005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.348 MB LDB: ============== END OF LOAD BALANCING =============== 2068.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2068.54 PRESSURE: 793000 -50.513 66.3672 -204.472 66.366 87.5422 -52.4562 -204.471 -52.4576 -227.197 GPRESSURE: 793000 20.72 195.17 -307.689 -60.0021 109.823 -134.093 -229.449 8.27037 -222.809 PRESSAVG: 793000 -28.0588 19.9646 -13.4307 19.9646 1.98112 5.87667 -13.4307 5.87668 18.6678 GPRESSAVG: 793000 -28.0802 20.1458 -13.6076 20.0188 1.8073 5.64669 -13.1386 6.19081 18.7438 TIMING: 793000 CPU: 2066.83, 0.00259283/step Wall: 2066.83, 0.00259283/step, 6.63116 hours remaining, 205.597656 MB of memory in use. ENERGY: 793000 635.6368 1872.5563 1816.3365 114.4982 -213058.7471 18363.1620 0.0000 0.0000 34573.1922 -155683.3651 299.3028 -190256.5573 -155590.1536 299.7222 -63.3892 -30.7552 562845.8824 -2.4699 -2.5097 PRESSURE: 794000 62.2512 -106.809 -56.8954 -106.81 116.294 142.494 -56.8946 142.494 77.0261 GPRESSURE: 794000 114.397 0.0791319 -92.571 -176.93 134.865 75.3353 18.0944 158.778 94.6271 PRESSAVG: 794000 4.79354 -23.3523 -24.8164 -23.3523 -25.7467 18.3365 -24.8164 18.3364 21.0577 GPRESSAVG: 794000 4.63928 -23.1956 -24.7587 -23.6014 -26.0009 18.2705 -25.0685 18.3188 20.9542 TIMING: 794000 CPU: 2069.42, 0.00258528/step Wall: 2069.42, 0.00258528/step, 6.61115 hours remaining, 205.664062 MB of memory in use. ENERGY: 794000 639.0452 1915.8629 1847.3951 111.2536 -213349.0797 18496.1743 0.0000 0.0000 34680.6227 -155658.7259 300.2328 -190339.3486 -155558.0168 299.1995 85.1905 114.6296 562729.7725 0.0349 -0.1358 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 795000 WRITING COORDINATES TO RESTART FILE AT STEP 795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 795000 245.216 207.369 -306.465 207.368 86.6303 100.047 -306.465 100.048 82.9844 GPRESSURE: 795000 266.037 130.164 -205.672 255.25 154.557 231.115 -368.632 40.0033 96.9215 PRESSAVG: 795000 27.7549 -5.47089 -7.23667 -5.47086 -9.32715 -13.2172 -7.23665 -13.2172 -6.73363 GPRESSAVG: 795000 28.0142 -5.8102 -7.45525 -5.37943 -9.54261 -12.8285 -6.75277 -13.1337 -6.85811 TIMING: 795000 CPU: 2072.05, 0.00262926/step Wall: 2072.05, 0.00262926/step, 6.72288 hours remaining, 205.664062 MB of memory in use. ENERGY: 795000 657.8313 1898.3770 1829.5577 104.2664 -212975.8194 18207.4963 0.0000 0.0000 34499.5810 -155778.7097 298.6655 -190278.2906 -155681.7544 298.7107 138.2768 172.5054 560770.3317 3.8980 3.8711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 795000 PRESSURE: 796000 -30.7841 56.8249 -138.715 56.8243 -64.9785 134.262 -138.715 134.261 -89.8387 GPRESSURE: 796000 -17.4556 85.541 -127.639 72.0128 -35.1148 124.103 -40.8753 174.822 -30.7945 PRESSAVG: 796000 23.3712 14.3118 -15.5932 14.3118 -8.70605 17.5856 -15.5932 17.5857 13.2288 GPRESSAVG: 796000 23.533 14.5229 -15.6954 13.8244 -8.68886 17.4769 -16.0471 17.7586 13.1445 TIMING: 796000 CPU: 2074.63, 0.00258748/step Wall: 2074.63, 0.00258748/step, 6.61533 hours remaining, 205.664062 MB of memory in use. ENERGY: 796000 634.5037 1905.9524 1836.2906 111.6361 -212923.9294 18029.3691 0.0000 0.0000 34312.2862 -156093.8913 297.0441 -190406.1775 -156002.5520 298.5466 -61.8671 -27.7883 561818.8445 9.2980 9.3296 LDB: ============= START OF LOAD BALANCING ============== 2078.66 LDB: ============== END OF LOAD BALANCING =============== 2078.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2078.66 LDB: ============= START OF LOAD BALANCING ============== 2078.92 LDB: Largest compute 5797 load 0.024504 is 20.5% of average load 0.119472 LDB: Average compute 0.001367 is 1.1% of average load 0.119472 LDB: TIME 2078.92 LOAD: AVG 0.119472 MAX 0.169257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.676 MB LDB: TIME 2078.92 LOAD: AVG 0.119472 MAX 0.169257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.676 MB LDB: TIME 2078.93 LOAD: AVG 0.119472 MAX 0.169257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2078.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2078.93 PRESSURE: 797000 73.154 -0.860062 125.63 -0.859758 -128.434 4.04556 125.632 4.04607 161.207 GPRESSURE: 797000 87.5165 -8.5801 169.039 7.00134 -55.7681 16.3946 90.1612 -27.9755 180.79 PRESSAVG: 797000 -12.2783 -37.3675 9.40687 -37.3676 5.63232 25.9576 9.40686 25.9576 19.0249 GPRESSAVG: 797000 -12.6417 -37.8758 9.54847 -36.6975 5.55699 26.0848 9.82879 25.5181 19.1765 TIMING: 797000 CPU: 2077.23, 0.00259475/step Wall: 2077.23, 0.00259475/step, 6.6332 hours remaining, 205.523438 MB of memory in use. ENERGY: 797000 595.7923 1895.2337 1863.0390 109.7772 -213178.0563 18166.6293 0.0000 0.0000 34517.1027 -156030.4822 298.8172 -190547.5848 -155938.6844 298.2086 35.3087 70.8460 561681.6222 4.1263 4.0306 PRESSURE: 798000 -55.8857 -101.161 99.0406 -101.16 -171.316 -196.79 99.0415 -196.79 -245.966 GPRESSURE: 798000 -108.673 -121.164 103.401 -107.965 -61.905 -284.879 33.3788 -147.432 -203.296 PRESSAVG: 798000 -23.8591 0.932501 10.3052 0.932505 23.8186 9.37962 10.3052 9.37958 2.57116 GPRESSAVG: 798000 -23.9835 1.32852 10.4757 0.429484 23.8743 9.49187 9.81979 9.64177 2.40221 TIMING: 798000 CPU: 2079.8, 0.00256962/step Wall: 2079.8, 0.00256962/step, 6.56823 hours remaining, 205.726562 MB of memory in use. ENERGY: 798000 634.5699 1879.3284 1843.6307 108.7857 -212447.8253 17754.1536 0.0000 0.0000 34544.6343 -155682.7227 299.0556 -190227.3570 -155588.8019 299.0894 -157.7225 -124.6245 562239.2739 0.8436 0.7643 PRESSURE: 799000 -25.5911 -146.133 -127.719 -146.133 100.324 -5.91928 -127.719 -5.91961 -199.004 GPRESSURE: 799000 13.6433 -61.5604 -135.311 -186.024 90.6418 -58.7592 -163.018 -71.9138 -134.811 PRESSAVG: 799000 -23.6551 12.5103 -2.30136 12.5103 22.0008 -5.10842 -2.30134 -5.10847 20.8372 GPRESSAVG: 799000 -23.6128 12.4263 -2.14541 12.9781 21.9903 -5.09409 -2.01999 -5.25658 20.9555 TIMING: 799000 CPU: 2082.37, 0.00257626/step Wall: 2082.37, 0.00257626/step, 6.58448 hours remaining, 205.726562 MB of memory in use. ENERGY: 799000 650.4800 1831.6736 1860.9888 108.9364 -213368.3269 18312.0666 0.0000 0.0000 34441.7126 -156162.4689 298.1646 -190604.1815 -156063.7454 298.8207 -41.4238 -10.1753 564101.7561 6.3943 6.4443 PRESSURE: 800000 -267.886 74.8083 71.7901 74.8092 -127.106 -18.3479 71.7912 -18.3467 -188.034 GPRESSURE: 800000 -190.244 72.6745 55.639 56.261 -153.327 -71.4981 86.4799 84.7333 -133.113 PRESSAVG: 800000 13.8695 1.78524 8.46934 1.78523 -15.8369 25.2808 8.46937 25.2808 13.4723 GPRESSAVG: 800000 13.9537 2.01264 8.2947 1.73115 -15.9244 25.1993 8.33597 25.6628 13.6457 TIMING: 800000 CPU: 2084.95, 0.00257548/step Wall: 2084.95, 0.00257548/step, 6.58178 hours remaining, 205.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800000 637.4503 1868.3164 1845.6139 102.7026 -212722.1531 17901.2552 0.0000 0.0000 34618.2926 -155748.5221 299.6932 -190366.8147 -155650.1544 298.7310 -194.3419 -158.8948 564761.6095 3.8350 3.8917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 800000 WRITING COORDINATES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2088.99 LDB: ============== END OF LOAD BALANCING =============== 2088.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2088.99 LDB: ============= START OF LOAD BALANCING ============== 2089.25 LDB: Largest compute 5797 load 0.025289 is 21.2% of average load 0.119491 LDB: Average compute 0.001367 is 1.1% of average load 0.119491 LDB: TIME 2089.26 LOAD: AVG 0.119491 MAX 0.165835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.43 MB LDB: TIME 2089.26 LOAD: AVG 0.119491 MAX 0.165835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.633 MB LDB: TIME 2089.26 LOAD: AVG 0.119491 MAX 0.165835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.633 MB LDB: ============== END OF LOAD BALANCING =============== 2089.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2089.26 PRESSURE: 801000 -204.153 3.06006 -147.695 3.0605 -111.833 -83.3978 -147.695 -83.3978 -142.075 GPRESSURE: 801000 -189.149 -32.4403 -178.709 -26.5142 -96.8886 -77.1587 -41.234 -38.2773 -75.9969 PRESSAVG: 801000 12.0182 20.0634 -31.1111 20.0634 -12.1332 -11.655 -31.1111 -11.655 15.5983 GPRESSAVG: 801000 12.0215 19.7694 -30.9915 20.2937 -12.1136 -11.4598 -31.1085 -11.9477 15.7804 TIMING: 801000 CPU: 2087.56, 0.00260652/step Wall: 2087.56, 0.00260652/step, 6.66039 hours remaining, 204.949219 MB of memory in use. ENERGY: 801000 625.6767 1911.3910 1817.9692 104.3834 -213219.2069 18037.8466 0.0000 0.0000 34382.4263 -156339.5138 297.6513 -190721.9400 -156243.0233 298.1304 -152.6869 -120.6783 563072.5474 5.1611 5.2294 PRESSURE: 802000 -470.526 138.202 -1.14574 138.203 81.1988 118.999 -1.14567 118.997 -75.7815 GPRESSURE: 802000 -434.04 88.4884 16.8464 135.385 125.17 117.525 13.5633 117.831 -54.3059 PRESSAVG: 802000 -19.6456 -19.2783 9.1133 -19.2783 18.8622 -12.6633 9.11328 -12.6634 11.5963 GPRESSAVG: 802000 -19.6355 -18.9334 9.06813 -19.4263 18.7603 -12.2877 9.06672 -12.7217 11.8113 TIMING: 802000 CPU: 2090.13, 0.00256836/step Wall: 2090.13, 0.00256836/step, 6.56217 hours remaining, 204.949219 MB of memory in use. ENERGY: 802000 647.8233 1897.6028 1836.7958 104.8757 -212680.1224 17939.8278 0.0000 0.0000 34403.5794 -155849.6176 297.8344 -190253.1970 -155747.1598 298.2827 -155.0362 -121.0584 563138.4707 3.6043 3.6454 PRESSURE: 803000 -187.31 -4.27166 41.0273 -4.27195 -133.562 42.3008 41.0272 42.3025 -87.1823 GPRESSURE: 803000 -158.003 41.5589 155.083 -29.8561 -129.599 -7.95658 -22.9616 72.1722 -26.2322 PRESSAVG: 803000 23.449 -7.75924 18.6894 -7.75928 -20.6479 -13.7764 18.6894 -13.7765 0.363354 GPRESSAVG: 803000 23.5125 -7.8154 18.6338 -7.89459 -20.5182 -14.1787 18.6564 -13.1688 0.0222376 TIMING: 803000 CPU: 2092.69, 0.00256588/step Wall: 2092.69, 0.00256588/step, 6.55512 hours remaining, 204.949219 MB of memory in use. ENERGY: 803000 627.8473 1841.0145 1843.0907 107.3864 -213116.0959 18019.1752 0.0000 0.0000 34595.0358 -156082.5461 299.4919 -190677.5819 -155987.3181 298.4351 -136.0183 -104.6114 561708.8604 1.0548 1.0055 PRESSURE: 804000 386.079 95.5287 127.92 95.529 -50.1334 136.854 127.92 136.854 78.5521 GPRESSURE: 804000 428.91 88.8202 124.548 51.474 -7.10983 224.506 99.3782 152.671 97.7917 PRESSAVG: 804000 18.0947 28.587 41.9762 28.587 -25.495 -9.87927 41.9762 -9.87925 7.43103 GPRESSAVG: 804000 17.9587 28.4237 41.803 28.0445 -25.4062 -9.72492 42.3977 -10.6352 7.65632 TIMING: 804000 CPU: 2095.26, 0.00257322/step Wall: 2095.26, 0.00257322/step, 6.57315 hours remaining, 204.949219 MB of memory in use. ENERGY: 804000 672.9112 1941.5625 1853.6137 103.1908 -213647.1125 18561.6752 0.0000 0.0000 34571.5539 -155942.6051 299.2886 -190514.1590 -155851.1480 298.9933 138.1658 173.1972 560459.9635 0.0102 0.0696 LDB: ============= START OF LOAD BALANCING ============== 2099.29 LDB: ============== END OF LOAD BALANCING =============== 2099.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2099.29 LDB: ============= START OF LOAD BALANCING ============== 2099.55 LDB: Largest compute 5797 load 0.025258 is 21.1% of average load 0.119433 LDB: Average compute 0.001368 is 1.1% of average load 0.119433 LDB: TIME 2099.55 LOAD: AVG 0.119433 MAX 0.167094 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.086 MB LDB: TIME 2099.55 LOAD: AVG 0.119433 MAX 0.167094 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: TIME 2099.55 LOAD: AVG 0.119433 MAX 0.167094 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: ============== END OF LOAD BALANCING =============== 2099.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2099.56 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 805000 WRITING COORDINATES TO RESTART FILE AT STEP 805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 805000 61.7515 -0.96175 28.6036 -0.960873 345.008 40.2044 28.6027 40.2033 -228.111 GPRESSURE: 805000 118.993 -71.7711 0.0626289 109.694 341.629 -4.88921 43.402 71.4496 -182.682 PRESSAVG: 805000 18.8372 6.81043 6.24256 6.81041 26.7159 -3.34497 6.24257 -3.34496 -34.4958 GPRESSAVG: 805000 18.6268 6.64398 6.94325 7.49938 26.4189 -3.58647 5.50694 -2.93437 -34.1151 TIMING: 805000 CPU: 2097.91, 0.00264976/step Wall: 2097.91, 0.00264976/step, 6.76792 hours remaining, 204.371094 MB of memory in use. ENERGY: 805000 623.6347 1884.6998 1836.1074 100.6976 -212738.8135 18312.3158 0.0000 0.0000 34240.3034 -155741.0549 296.4209 -189981.3582 -155650.0349 298.9917 59.5496 92.6464 562858.2266 3.6857 3.6435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 805000 PRESSURE: 806000 -283.709 41.0301 3.79484 41.0299 -310.964 118.335 3.79588 118.335 -307.284 GPRESSURE: 806000 -246.614 67.0863 -96.0071 35.4717 -286.841 122.821 44.4781 77.9616 -262.463 PRESSAVG: 806000 -19.4855 -16.1667 14.5781 -16.1667 20.8181 2.93303 14.578 2.93307 9.00352 GPRESSAVG: 806000 -19.5916 -16.338 14.1085 -16.1159 21.1019 2.84643 15.1647 2.8163 8.70437 TIMING: 806000 CPU: 2100.48, 0.00256572/step Wall: 2100.48, 0.00256572/step, 6.55255 hours remaining, 204.371094 MB of memory in use. ENERGY: 806000 657.9660 1948.0185 1828.5722 109.9597 -212730.5127 17830.0592 0.0000 0.0000 34488.8478 -155867.0893 298.5726 -190355.9371 -155767.7065 298.5444 -300.6523 -265.3061 563803.5650 3.4454 3.4049 PRESSURE: 807000 -132.036 178.054 -195.392 178.055 -11.738 -126.527 -195.393 -126.527 182.372 GPRESSURE: 807000 -59.0591 111.601 -209.516 194.829 13.0101 -110.979 -216.237 -166.777 173.203 PRESSAVG: 807000 -17.9414 -12.6464 -39.6504 -12.6465 11.3166 30.6841 -39.6504 30.6841 10.5691 GPRESSAVG: 807000 -17.5947 -12.8028 -39.6315 -13.0821 11.3503 30.9903 -39.7651 30.1997 10.2164 TIMING: 807000 CPU: 2103.05, 0.00256636/step Wall: 2103.05, 0.00256636/step, 6.55349 hours remaining, 204.371094 MB of memory in use. ENERGY: 807000 654.2138 1951.8887 1851.6737 120.9655 -212612.3869 18016.3045 0.0000 0.0000 34723.0998 -155294.2409 300.6005 -190017.3407 -155198.7713 299.6034 12.8662 42.3846 562366.3411 1.3148 1.3240 PRESSURE: 808000 -21.5234 -62.3299 -112.329 -62.3291 13.2662 -30.0929 -112.329 -30.0941 154.774 GPRESSURE: 808000 13.357 -120.42 -236.676 -44.0683 26.271 19.3257 -84.3999 -14.2773 212.377 PRESSAVG: 808000 13.3195 -8.5351 -42.1263 -8.53511 -21.3285 -6.66096 -42.1263 -6.66098 23.7568 GPRESSAVG: 808000 13.046 -8.41306 -41.7731 -8.11895 -21.2502 -7.19665 -42.3889 -6.2887 24.0844 TIMING: 808000 CPU: 2105.62, 0.00257561/step Wall: 2105.62, 0.00257561/step, 6.5764 hours remaining, 204.371094 MB of memory in use. ENERGY: 808000 663.6298 1857.4398 1846.2825 100.3276 -212826.5473 18307.2875 0.0000 0.0000 34735.2280 -155316.3522 300.7055 -190051.5802 -155212.6564 300.3611 48.8389 84.0016 563526.4467 5.2493 5.2934 LDB: ============= START OF LOAD BALANCING ============== 2109.65 LDB: ============== END OF LOAD BALANCING =============== 2109.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2109.65 LDB: ============= START OF LOAD BALANCING ============== 2109.91 LDB: Largest compute 5797 load 0.025494 is 21.3% of average load 0.119413 LDB: Average compute 0.001370 is 1.1% of average load 0.119413 LDB: TIME 2109.91 LOAD: AVG 0.119413 MAX 0.168643 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.934 MB LDB: TIME 2109.91 LOAD: AVG 0.119413 MAX 0.168643 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.008 MB LDB: TIME 2109.91 LOAD: AVG 0.119413 MAX 0.168643 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2109.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2109.92 PRESSURE: 809000 -42.3542 -99.7626 -256.405 -99.7626 -50.6778 160.718 -256.405 160.719 11.1694 GPRESSURE: 809000 5.2302 -153.646 -227.66 -44.8586 -63.7611 113.328 -219.698 141.161 69.9672 PRESSAVG: 809000 19.7911 -3.06003 -29.0737 -3.06007 -21.124 -25.0481 -29.0737 -25.0481 17.8481 GPRESSAVG: 809000 19.6977 -2.85093 -28.9416 -3.37122 -21.3843 -24.9165 -29.531 -25.2339 18.0409 TIMING: 809000 CPU: 2108.22, 0.00259404/step Wall: 2108.22, 0.00259404/step, 6.62272 hours remaining, 206.222656 MB of memory in use. ENERGY: 809000 646.7855 1893.4705 1860.7000 101.4016 -213151.0946 18402.3917 0.0000 0.0000 34701.1785 -155545.1669 300.4108 -190246.3454 -155447.1513 299.9065 -27.2875 3.8121 562585.3407 5.5050 5.4514 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 810000 WRITING COORDINATES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 810000 -123.327 30.7904 89.7279 30.7899 34.1747 148.18 89.727 148.182 87.0546 GPRESSURE: 810000 -94.4902 13.0283 117.766 33.3312 -22.2683 220.075 58.5079 141.509 214.973 PRESSAVG: 810000 -4.16622 11.8725 -1.64401 11.8725 5.67641 6.11355 -1.64405 6.11357 9.54415 GPRESSAVG: 810000 -4.09231 11.9026 -2.00923 12.0642 5.56415 6.3121 -0.962468 6.48839 9.50666 TIMING: 810000 CPU: 2110.82, 0.00260248/step Wall: 2110.82, 0.00260248/step, 6.64356 hours remaining, 206.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810000 625.8406 1857.7605 1849.1026 107.3615 -212564.9689 18169.0900 0.0000 0.0000 34519.6782 -155436.1355 298.8395 -189955.8137 -155339.9488 300.2867 -0.6992 32.7380 563147.5280 3.6848 3.6595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 810000 PRESSURE: 811000 -137.312 -21.0945 -66.0784 -21.0954 -104.934 -130.548 -66.0779 -130.548 -21.8737 GPRESSURE: 811000 -82.3369 26.0109 6.75476 -20.6695 -100.724 -139.272 -69.321 -124.934 17.1949 PRESSAVG: 811000 -24.7829 12.7239 13.1792 12.724 0.285971 6.99114 13.1792 6.99113 20.8581 GPRESSAVG: 811000 -24.811 12.5573 13.5729 13.0626 0.333087 6.39026 12.9499 7.24004 20.9783 TIMING: 811000 CPU: 2113.39, 0.00257427/step Wall: 2113.39, 0.00257427/step, 6.57082 hours remaining, 206.425781 MB of memory in use. ENERGY: 811000 639.6933 1893.2810 1823.4341 103.6793 -212487.7686 18044.6086 0.0000 0.0000 34801.1615 -155181.9108 301.2763 -189983.0723 -155085.9068 300.2371 -88.0401 -55.2886 562773.4213 -1.2129 -1.1666 PRESSURE: 812000 115.091 29.6558 66.9733 29.6556 142.361 -0.57883 66.9733 -0.5773 148.287 GPRESSURE: 812000 83.7573 -30.6408 53.7764 36.0025 257.905 8.34484 76.6239 114.856 151.276 PRESSAVG: 812000 -21.4566 -5.31426 -23.3393 -5.31425 22.309 -17.0085 -23.3393 -17.0086 -10.7479 GPRESSAVG: 812000 -21.6013 -4.72532 -23.8246 -5.52249 22.5911 -16.7677 -23.0961 -17.6024 -10.7808 TIMING: 812000 CPU: 2115.97, 0.00257397/step Wall: 2115.97, 0.00257397/step, 6.56935 hours remaining, 206.425781 MB of memory in use. ENERGY: 812000 649.6464 1821.4400 1824.6762 96.8658 -212933.9672 18407.6562 0.0000 0.0000 34916.5501 -155217.1327 302.2753 -190133.6827 -155119.6641 300.7201 135.2463 164.3130 561813.1176 -3.2985 -3.2637 LDB: ============= START OF LOAD BALANCING ============== 2119.99 LDB: ============== END OF LOAD BALANCING =============== 2119.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2119.99 LDB: ============= START OF LOAD BALANCING ============== 2120.25 LDB: Largest compute 5797 load 0.025583 is 21.4% of average load 0.119395 LDB: Average compute 0.001368 is 1.1% of average load 0.119395 LDB: TIME 2120.25 LOAD: AVG 0.119395 MAX 0.167449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.105 MB LDB: TIME 2120.25 LOAD: AVG 0.119395 MAX 0.167449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.109 MB LDB: TIME 2120.25 LOAD: AVG 0.119395 MAX 0.167449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.109 MB LDB: ============== END OF LOAD BALANCING =============== 2120.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2120.26 PRESSURE: 813000 98.1623 261.581 76.4959 261.581 149.022 154.221 76.4958 154.221 300.348 GPRESSURE: 813000 111.743 297.564 96.4638 266.296 177.758 170.577 90.2824 113.115 346.06 PRESSAVG: 813000 0.518402 9.21812 -25.4923 9.21816 5.97086 -0.233765 -25.4923 -0.233757 6.97175 GPRESSAVG: 813000 0.522435 8.90062 -25.442 9.33147 6.02253 -0.221332 -25.5519 -0.205318 6.93814 TIMING: 813000 CPU: 2118.55, 0.0025859/step Wall: 2118.55, 0.0025859/step, 6.59907 hours remaining, 203.398438 MB of memory in use. ENERGY: 813000 611.7152 1968.4490 1834.0425 107.4322 -213023.6183 18341.1204 0.0000 0.0000 34778.4097 -155382.4494 301.0794 -190160.8591 -155289.9161 300.1897 182.5105 211.8536 562191.0598 4.4870 4.4944 PRESSURE: 814000 -98.8982 16.4697 41.6595 16.4683 -113.896 -68.1684 41.659 -68.1687 -44.2164 GPRESSURE: 814000 -109.836 -97.2762 -56.4825 33.5931 -65.997 11.1115 121.552 -147.379 17.9065 PRESSAVG: 814000 -2.95741 -8.90537 5.17531 -8.90539 -14.0916 -5.31543 5.17526 -5.31549 12.8523 GPRESSAVG: 814000 -2.73325 -8.92168 5.49066 -9.0413 -14.0785 -5.41646 4.9157 -5.01265 12.6794 TIMING: 814000 CPU: 2121.13, 0.00257822/step Wall: 2121.13, 0.00257822/step, 6.57875 hours remaining, 203.398438 MB of memory in use. ENERGY: 814000 631.6969 1892.1618 1839.1975 107.7357 -212565.2358 18167.3486 0.0000 0.0000 34405.4519 -155521.6434 297.8506 -189927.0953 -155420.1360 299.8886 -85.6703 -52.6421 562906.2544 -1.3989 -1.3774 PRESSURE: 815000 250.671 -138.433 -108.387 -138.431 -192.677 -162.383 -108.387 -162.382 56.7803 GPRESSURE: 815000 260.987 -240.589 -84.8702 -81.8176 -130.688 -171.224 -88.3759 -198.686 76.4206 PRESSAVG: 815000 -2.14042 4.7224 27.9117 4.72241 37.8694 23.7858 27.9116 23.7859 -29.586 GPRESSAVG: 815000 -2.54955 4.58339 27.4905 4.92687 37.9835 23.3777 28.0501 23.899 -29.6445 TIMING: 815000 CPU: 2123.71, 0.00257644/step Wall: 2123.71, 0.00257644/step, 6.57351 hours remaining, 203.398438 MB of memory in use. ENERGY: 815000 674.3411 1879.9550 1807.5380 114.7004 -212991.7563 18147.8575 0.0000 0.0000 34335.0262 -156032.3381 297.2410 -190367.3643 -155933.6577 299.0215 38.2582 68.9064 560082.1204 2.0477 1.9298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 815000 WRITING COORDINATES TO RESTART FILE AT STEP 815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 816000 91.4073 -201.462 4.60649 -201.46 -84.3306 90.9219 4.60603 90.9215 -50.4128 GPRESSURE: 816000 156.605 -206.62 4.79725 -228.266 -73.4705 102.168 -27.5476 115.318 -29.5843 PRESSAVG: 816000 1.07433 29.6463 -11.5597 29.6463 -18.287 -3.83396 -11.5598 -3.83399 17.9856 GPRESSAVG: 816000 1.20665 29.8047 -11.5161 29.6747 -18.357 -3.42314 -11.2392 -4.21468 18.014 TIMING: 816000 CPU: 2126.3, 0.0025959/step Wall: 2126.3, 0.0025959/step, 6.62243 hours remaining, 203.398438 MB of memory in use. ENERGY: 816000 665.4682 1842.7267 1861.8446 110.9498 -213154.6333 18317.5880 0.0000 0.0000 34660.3880 -155695.6680 300.0576 -190356.0560 -155599.9773 298.8690 -14.4454 17.8500 563181.2785 0.2576 0.2879 LDB: ============= START OF LOAD BALANCING ============== 2130.32 LDB: ============== END OF LOAD BALANCING =============== 2130.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2130.33 LDB: ============= START OF LOAD BALANCING ============== 2130.58 LDB: Largest compute 5797 load 0.025413 is 21.3% of average load 0.119458 LDB: Average compute 0.001367 is 1.1% of average load 0.119458 LDB: TIME 2130.59 LOAD: AVG 0.119458 MAX 0.16487 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.941 MB LDB: TIME 2130.59 LOAD: AVG 0.119458 MAX 0.16487 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.965 MB LDB: TIME 2130.59 LOAD: AVG 0.119458 MAX 0.16487 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.965 MB LDB: ============== END OF LOAD BALANCING =============== 2130.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2130.59 PRESSURE: 817000 -234.54 -124.707 40.333 -124.706 43.8165 -91.9184 40.3334 -91.9192 26.9027 GPRESSURE: 817000 -145.502 -80.9987 30.49 -106.175 48.5075 -183.354 66.8458 13.9146 28.6202 PRESSAVG: 817000 -38.6499 -10.6942 31.9638 -10.6942 4.32178 0.583801 31.9638 0.58377 29.1307 GPRESSAVG: 817000 -38.4634 -10.5447 32.4976 -10.7468 4.40545 0.662927 31.4021 0.921421 28.8352 TIMING: 817000 CPU: 2128.89, 0.00258725/step Wall: 2128.89, 0.00258725/step, 6.59964 hours remaining, 203.601562 MB of memory in use. ENERGY: 817000 655.5118 1855.8141 1830.0756 118.1892 -212791.1161 18108.8500 0.0000 0.0000 34223.0300 -155999.6455 296.2714 -190222.6755 -155907.1763 299.2702 -54.6070 -22.7915 563206.7480 -1.7325 -1.7409 PRESSURE: 818000 203.558 0.80101 -29.621 0.79954 79.2831 -143.896 -29.6216 -143.896 96.7508 GPRESSURE: 818000 211.668 -23.2214 -56.7549 30.8271 109.784 -119.289 50.6077 -182.141 151.682 PRESSAVG: 818000 -29.1302 -28.8442 35.3844 -28.8442 19.3707 -22.0104 35.3844 -22.0104 -2.48512 GPRESSAVG: 818000 -29.268 -29.0266 35.3555 -28.7127 19.6953 -21.8792 35.3559 -22.4304 -2.46238 TIMING: 818000 CPU: 2131.46, 0.00257253/step Wall: 2131.46, 0.00257253/step, 6.56139 hours remaining, 203.804688 MB of memory in use. ENERGY: 818000 610.6164 1887.3508 1854.2524 112.1732 -213539.2456 18412.5819 0.0000 0.0000 34530.5511 -156131.7197 298.9336 -190662.2709 -156036.3441 298.4660 126.5307 157.7110 561731.1589 -4.0816 -4.0117 PRESSURE: 819000 -172.098 149.897 -42.4538 149.896 -129.721 -5.1949 -42.4521 -5.19528 -37.1588 GPRESSURE: 819000 -167.455 199.397 -5.42131 135.059 -95.9061 52.2698 47.8623 -39.3928 8.71988 PRESSAVG: 819000 -0.102786 3.94906 5.98794 3.94904 58.9861 -14.8056 5.9879 -14.8057 -68.1737 GPRESSAVG: 819000 -0.0828485 4.19687 5.5878 3.77381 58.8886 -14.6141 6.1815 -14.6781 -67.9967 TIMING: 819000 CPU: 2134.03, 0.00257045/step Wall: 2134.03, 0.00257045/step, 6.55537 hours remaining, 203.804688 MB of memory in use. ENERGY: 819000 631.4242 1823.3837 1856.2428 110.9369 -212823.7861 18043.7092 0.0000 0.0000 34524.0595 -155834.0297 298.8774 -190358.0893 -155736.5161 298.1933 -112.9925 -84.8804 563774.0139 -3.0968 -3.0637 PRESSURE: 820000 -130.278 -242.238 85.8701 -242.237 113.998 -101.729 85.8699 -101.729 -47.1092 GPRESSURE: 820000 -134.026 -199.414 42.9667 -209.344 154.317 -81.5072 11.1741 -44.4112 20.9422 PRESSAVG: 820000 -14.4626 -15.6555 1.00653 -15.6555 30.3679 -20.8382 1.0066 -20.8382 -2.81882 GPRESSAVG: 820000 -14.5424 -15.4 0.996002 -16.032 30.4242 -21.3566 1.09203 -20.7294 -2.97472 TIMING: 820000 CPU: 2136.61, 0.00257607/step Wall: 2136.61, 0.00257607/step, 6.56898 hours remaining, 203.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820000 643.8403 1934.9744 1855.0783 121.0578 -213271.0966 18235.4222 0.0000 0.0000 34455.1167 -156025.6068 298.2806 -190480.7235 -155934.1534 298.5687 -21.1299 13.7445 563433.7698 4.3622 4.3024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 820000 WRITING COORDINATES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2140.68 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2140.68 LDB: =============== DONE WITH MIGRATION ================ 2140.68 LDB: ============= START OF LOAD BALANCING ============== 2140.94 LDB: Largest compute 5797 load 0.023777 is 19.9% of average load 0.119428 LDB: Average compute 0.001366 is 1.1% of average load 0.119428 LDB: TIME 2140.94 LOAD: AVG 0.119428 MAX 0.169375 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.395 MB LDB: TIME 2140.94 LOAD: AVG 0.119428 MAX 0.169375 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.602 MB LDB: TIME 2140.94 LOAD: AVG 0.119428 MAX 0.169375 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.602 MB LDB: ============== END OF LOAD BALANCING =============== 2140.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 2140.95 Info: useSync: 0 useProxySync: 0 PRESSURE: 821000 -276.636 101.39 82.4874 101.389 -172.296 -66.6231 82.4864 -66.6248 70.7201 GPRESSURE: 821000 -208.905 73.5212 87.7969 65.7121 -127.503 -72.8033 99.6204 -117.407 54.559 PRESSAVG: 821000 -15.7332 -8.28787 13.0027 -8.28785 30.3719 5.17797 13.0026 5.17797 -12.7831 GPRESSAVG: 821000 -15.8121 -8.82077 12.8675 -7.73252 30.1983 5.3244 12.5912 5.05873 -12.6114 TIMING: 821000 CPU: 2139.24, 0.00263091/step Wall: 2139.24, 0.00263091/step, 6.70809 hours remaining, 205.714844 MB of memory in use. ENERGY: 821000 656.9866 1902.3834 1841.1402 110.8953 -212760.4469 17896.6885 0.0000 0.0000 34491.4867 -155860.8662 298.5955 -190352.3529 -155762.5725 298.9048 -126.0707 -93.9497 561703.7608 0.6185 0.5916 PRESSURE: 822000 -19.398 -99.0262 53.7311 -99.0249 -148.327 -3.77635 53.7319 -3.77641 64.7972 GPRESSURE: 822000 -7.24866 -69.6775 63.268 -121.88 -68.7291 13.7886 35.3758 -14.8905 79.1479 PRESSAVG: 822000 39.8369 -5.50369 -19.5382 -5.50365 14.4003 22.0077 -19.5382 22.0076 -45.6871 GPRESSAVG: 822000 39.7771 -5.46903 -19.2377 -5.67012 14.6272 22.2953 -19.5685 22.0536 -46.013 TIMING: 822000 CPU: 2141.81, 0.00256848/step Wall: 2141.81, 0.00256848/step, 6.54819 hours remaining, 205.714844 MB of memory in use. ENERGY: 822000 646.8963 1897.6046 1873.1333 107.7957 -213094.8731 18305.9479 0.0000 0.0000 34775.9129 -155487.5825 301.0578 -190263.4954 -155390.6131 299.7047 -34.3093 1.0567 563779.4576 2.8500 2.7971 PRESSURE: 823000 174.666 104.423 -111.998 104.425 -18.5876 -38.1937 -111.997 -38.1942 168.797 GPRESSURE: 823000 197.262 -73.0226 -121.844 185.453 28.3944 75.948 -137.329 -61.4435 193.433 PRESSAVG: 823000 -36.2956 -28.1045 13.0032 -28.1045 32.043 1.27356 13.0032 1.27352 23.6438 GPRESSAVG: 823000 -36.5157 -28.3115 13.0953 -27.7863 31.7763 1.04935 13.0985 1.45914 23.6815 TIMING: 823000 CPU: 2144.37, 0.00256576/step Wall: 2144.37, 0.00256576/step, 6.54054 hours remaining, 205.714844 MB of memory in use. ENERGY: 823000 638.0001 1903.4824 1830.0774 113.6684 -212846.8272 18277.9135 0.0000 0.0000 34714.0509 -155369.6345 300.5222 -190083.6854 -155275.1125 300.2270 108.2919 139.6965 560927.7448 6.4638 6.3140 PRESSURE: 824000 -158.956 -20.5232 37.9986 -20.5238 -17.7982 81.6376 37.999 81.6379 91.8018 GPRESSURE: 824000 -136.098 -23.4285 39.9229 -73.2933 -23.9781 2.02737 -76.2869 142.858 179.31 PRESSAVG: 824000 4.70875 -11.1455 -5.043 -11.1455 10.5733 13.0479 -5.04297 13.0478 -10.4613 GPRESSAVG: 824000 4.69717 -10.7396 -5.16528 -11.6286 10.7054 13.2141 -5.35304 12.8695 -10.1809 TIMING: 824000 CPU: 2146.94, 0.00256682/step Wall: 2146.94, 0.00256682/step, 6.54253 hours remaining, 205.714844 MB of memory in use. ENERGY: 824000 653.4530 1857.0718 1850.9704 107.1679 -212982.7744 18248.7972 0.0000 0.0000 34870.2206 -155395.0935 301.8742 -190265.3141 -155297.2637 300.5434 -28.3174 6.4114 561658.2591 1.6069 1.7406 LDB: ============= START OF LOAD BALANCING ============== 2150.96 LDB: ============== END OF LOAD BALANCING =============== 2150.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2150.96 LDB: ============= START OF LOAD BALANCING ============== 2151.22 LDB: Largest compute 5797 load 0.024948 is 20.9% of average load 0.119324 LDB: Average compute 0.001372 is 1.1% of average load 0.119324 LDB: TIME 2151.22 LOAD: AVG 0.119324 MAX 0.165269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.246 MB LDB: TIME 2151.22 LOAD: AVG 0.119324 MAX 0.165269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.246 MB LDB: TIME 2151.22 LOAD: AVG 0.119324 MAX 0.165269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.246 MB LDB: ============== END OF LOAD BALANCING =============== 2151.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2151.23 PRESSURE: 825000 -124.317 -93.1533 137.686 -93.1538 -156.95 -75.877 137.685 -75.8776 -201.954 GPRESSURE: 825000 -78.283 -39.7467 161.408 -88.7713 -111.122 -37.4621 84.8174 -98.7624 -193.216 PRESSAVG: 825000 15.5569 2.03847 5.65941 2.03846 -14.8266 12.1466 5.65942 12.1466 1.08489 GPRESSAVG: 825000 15.7846 2.02026 5.47596 2.51473 -14.6543 12.6967 5.82562 12.0585 0.817701 TIMING: 825000 CPU: 2149.53, 0.00258545/step Wall: 2149.53, 0.00258545/step, 6.58931 hours remaining, 205.597656 MB of memory in use. ENERGY: 825000 641.7182 1913.2432 1829.7473 96.6949 -212526.8798 17902.4120 0.0000 0.0000 34609.7793 -155533.2850 299.6195 -190143.0642 -155437.1859 299.9790 -161.0738 -127.5403 563446.9969 0.6051 0.6493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 825000 WRITING COORDINATES TO RESTART FILE AT STEP 825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 826000 69.0271 -34.0237 2.28088 -34.023 -15.9727 94.7775 2.28166 94.7773 -224.206 GPRESSURE: 826000 80.4939 -95.7105 -88.6175 -19.2502 21.1023 89.9008 10.9561 127.888 -167.916 PRESSAVG: 826000 41.0764 -10.8608 -3.58959 -10.8608 -12.1513 10.4071 -3.58961 10.4071 -31.5362 GPRESSAVG: 826000 41.2905 -11.0377 -3.51974 -11.0891 -12.0871 9.8161 -3.53631 10.7933 -31.6478 TIMING: 826000 CPU: 2152.14, 0.00261648/step Wall: 2152.14, 0.00261648/step, 6.66767 hours remaining, 205.800781 MB of memory in use. ENERGY: 826000 660.0194 1870.7085 1841.2071 100.5314 -212848.7775 18083.3584 0.0000 0.0000 34386.2702 -155906.6826 297.6846 -190292.9527 -155816.5635 299.6262 -57.0506 -22.1065 562991.2808 -0.8703 -0.8148 PRESSURE: 827000 -248.191 83.0235 -39.7766 83.0241 20.3399 228.721 -39.7762 228.719 -137.037 GPRESSURE: 827000 -159.873 96.3359 -33.7094 25.2225 2.30668 219.785 -151 199.654 -98.1897 PRESSAVG: 827000 2.36436 11.3745 -11.9762 11.3745 -4.4012 -2.42839 -11.9762 -2.42841 3.75976 GPRESSAVG: 827000 2.00364 10.7103 -11.6136 11.8158 -4.49441 -2.26073 -12.5349 -2.76986 4.00846 TIMING: 827000 CPU: 2154.72, 0.0025723/step Wall: 2154.72, 0.0025723/step, 6.55438 hours remaining, 205.800781 MB of memory in use. ENERGY: 827000 650.2824 1859.6436 1844.9588 93.4422 -212555.7080 17851.1688 0.0000 0.0000 34428.7088 -155827.5034 298.0520 -190256.2121 -155734.1278 298.5965 -121.6292 -85.2518 561921.4585 0.5743 0.5059 PRESSURE: 828000 -84.0062 -120.178 -1.19914 -120.178 26.9817 38.1034 -1.19793 38.1039 16.1444 GPRESSURE: 828000 -29.8343 -89.8414 -61.6967 -150.758 45.6886 5.06597 7.14035 61.8975 31.7687 PRESSAVG: 828000 7.56625 -18.5189 0.143857 -18.5189 -4.87428 -0.322846 0.143882 -0.322881 3.80944 GPRESSAVG: 828000 7.9904 -17.7691 -0.20571 -19.0986 -4.85226 -0.266371 0.917801 -0.217323 3.48235 TIMING: 828000 CPU: 2157.28, 0.00256631/step Wall: 2157.28, 0.00256631/step, 6.53839 hours remaining, 205.800781 MB of memory in use. ENERGY: 828000 636.7944 1891.3420 1839.8852 113.0484 -213053.2973 18177.7254 0.0000 0.0000 34508.0193 -155886.4826 298.7386 -190394.5019 -155801.4979 298.7630 -13.6267 15.8744 562984.6007 2.1671 2.2068 LDB: ============= START OF LOAD BALANCING ============== 2161.3 LDB: ============== END OF LOAD BALANCING =============== 2161.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2161.3 LDB: ============= START OF LOAD BALANCING ============== 2161.56 LDB: Largest compute 5797 load 0.023944 is 20.1% of average load 0.119326 LDB: Average compute 0.001366 is 1.1% of average load 0.119326 LDB: TIME 2161.57 LOAD: AVG 0.119326 MAX 0.169099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 2161.57 LOAD: AVG 0.119326 MAX 0.169099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.773 MB LDB: TIME 2161.57 LOAD: AVG 0.119326 MAX 0.169099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2161.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2161.57 PRESSURE: 829000 -139.049 -35.2138 24.1716 -35.2126 206.671 -0.781745 24.1733 -0.781949 -48.1921 GPRESSURE: 829000 -92.6044 31.9179 5.83558 -82.1987 289.26 -71.08 80.3127 38.0164 -71.1524 PRESSAVG: 829000 -19.34 13.7965 -7.75083 13.7966 19.6651 16.3602 -7.75084 16.3601 -5.89069 GPRESSAVG: 829000 -19.4387 13.7515 -7.79638 14.1201 19.6865 16.3292 -8.0352 16.7322 -5.76919 TIMING: 829000 CPU: 2159.87, 0.00258812/step Wall: 2159.87, 0.00258812/step, 6.59322 hours remaining, 204.769531 MB of memory in use. ENERGY: 829000 620.5650 1875.2750 1848.4432 113.0554 -213485.9071 18351.1035 0.0000 0.0000 34408.7481 -156268.7168 297.8792 -190677.4650 -156170.9026 298.1131 6.4768 41.8345 562256.6627 -1.8552 -1.8405 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 830000 WRITING COORDINATES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 830000 -40.4834 -30.9414 102.074 -30.9421 -57.1331 -40.8022 102.074 -40.8024 -4.00817 GPRESSURE: 830000 -32.7073 -37.8269 78.9634 -36.6733 -35.185 -33.476 37.2397 -105.903 71.9871 PRESSAVG: 830000 8.06643 -11.2305 -13.0719 -11.2305 -1.26491 8.42339 -13.0719 8.42335 -0.128456 GPRESSAVG: 830000 8.35483 -10.9992 -13.0022 -11.496 -1.22352 8.19411 -13.1781 8.30362 -0.150502 TIMING: 830000 CPU: 2162.46, 0.00258656/step Wall: 2162.46, 0.00258656/step, 6.58853 hours remaining, 204.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830000 655.1223 1909.2747 1852.9982 112.2490 -213153.2549 18172.0369 0.0000 0.0000 34546.4533 -155905.1205 299.0713 -190451.5738 -155816.1106 297.9264 -33.8749 1.3649 561860.1076 2.2244 2.3269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 830000 PRESSURE: 831000 -130.447 -48.5435 258.41 -48.5442 -124.392 -36.1346 258.41 -36.1339 -126.155 GPRESSURE: 831000 -126.865 85.8897 160.192 -93.045 -87.8534 -89.0711 294.077 -97.4108 -70.5814 PRESSAVG: 831000 -20.4059 20.1397 4.14689 20.1397 19.8014 -4.30328 4.14691 -4.30326 14.4698 GPRESSAVG: 831000 -20.6247 20.319 4.22653 20.1487 19.648 -4.09385 3.86271 -4.2891 14.9262 TIMING: 831000 CPU: 2165.03, 0.00257181/step Wall: 2165.03, 0.00257181/step, 6.55025 hours remaining, 204.769531 MB of memory in use. ENERGY: 831000 639.5934 1897.2799 1839.3668 96.5531 -213252.5168 18196.1689 0.0000 0.0000 34449.8952 -156133.6595 298.2354 -190583.5547 -156039.1725 298.4393 -126.9978 -95.0998 562064.7889 4.6217 4.6498 PRESSURE: 832000 -130.312 -22.699 -25.0088 -22.6982 -191.639 148.239 -25.008 148.24 -204.705 GPRESSURE: 832000 -108.984 -37.7763 -46.0437 -19.2871 -110.643 135.304 -22.34 174.863 -203.938 PRESSAVG: 832000 24.8946 -7.62075 -8.68275 -7.62074 -9.29007 31.6959 -8.68275 31.6959 6.36793 GPRESSAVG: 832000 25.1461 -7.96203 -9.03456 -7.25134 -9.25009 31.5752 -9.01808 32.0536 6.35853 TIMING: 832000 CPU: 2167.6, 0.00257252/step Wall: 2167.6, 0.00257252/step, 6.55136 hours remaining, 204.769531 MB of memory in use. ENERGY: 832000 620.2551 1915.3787 1847.3013 105.4749 -213428.3236 18110.8246 0.0000 0.0000 34340.8768 -156488.2123 297.2916 -190829.0890 -156397.7655 298.1414 -175.5520 -141.1882 561432.1834 7.3241 7.4182 LDB: ============= START OF LOAD BALANCING ============== 2171.62 LDB: ============== END OF LOAD BALANCING =============== 2171.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2171.62 LDB: ============= START OF LOAD BALANCING ============== 2171.88 LDB: Largest compute 5797 load 0.023746 is 19.9% of average load 0.119258 LDB: Average compute 0.001365 is 1.1% of average load 0.119258 LDB: TIME 2171.88 LOAD: AVG 0.119258 MAX 0.168324 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.082 MB LDB: TIME 2171.88 LOAD: AVG 0.119258 MAX 0.168324 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.082 MB LDB: TIME 2171.88 LOAD: AVG 0.119258 MAX 0.168324 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.082 MB LDB: ============== END OF LOAD BALANCING =============== 2171.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2171.89 PRESSURE: 833000 -185.951 60.3461 166.431 60.3463 -208.217 34.2758 166.431 34.2763 165.145 GPRESSURE: 833000 -160.771 136.647 196.331 -76.3668 -179.151 -58.8267 168.242 40.6592 199.66 PRESSAVG: 833000 -5.03904 1.5313 -26.1699 1.53129 -3.68107 24.3051 -26.1699 24.3051 19.3372 GPRESSAVG: 833000 -5.28285 1.68282 -26.0116 1.43236 -3.45782 24.5345 -26.1601 24.3509 19.6222 TIMING: 833000 CPU: 2170.19, 0.0025859/step Wall: 2170.19, 0.0025859/step, 6.5847 hours remaining, 205.855469 MB of memory in use. ENERGY: 833000 627.9128 1939.8629 1807.7350 113.3977 -213244.8453 18090.2466 0.0000 0.0000 34295.2834 -156370.4068 296.8969 -190665.6903 -156271.3742 296.8122 -76.3411 -46.7543 561546.0970 3.5390 3.6272 PRESSURE: 834000 -205.385 -78.8326 -179.193 -78.8325 117.199 -117.929 -179.193 -117.927 -373.719 GPRESSURE: 834000 -153.018 -142.525 -197.658 -154.672 110.431 -210.553 -185.408 -105.488 -302.214 PRESSAVG: 834000 -20.8713 6.11359 -8.53534 6.1136 55.3936 -12.5006 -8.53531 -12.5006 -29.2524 GPRESSAVG: 834000 -20.5336 5.83412 -8.6353 5.82497 55.2051 -12.5224 -8.33785 -12.436 -29.3197 TIMING: 834000 CPU: 2172.76, 0.0025697/step Wall: 2172.76, 0.0025697/step, 6.54275 hours remaining, 205.925781 MB of memory in use. ENERGY: 834000 648.7315 1873.2573 1857.8377 104.2629 -212858.3388 17974.3778 0.0000 0.0000 34460.1157 -155939.7559 298.3239 -190399.8716 -155846.3523 297.6530 -153.9682 -114.9335 562148.1611 1.7566 1.7839 PRESSURE: 835000 83.304 6.29878 -104.824 6.29843 14.4658 47.5185 -104.824 47.5169 18.727 GPRESSURE: 835000 111.403 0.481975 -140.021 56.9157 36.3427 35.3153 -61.671 33.4314 76.6152 PRESSAVG: 835000 1.55824 -1.56711 16.1394 -1.56711 32.0564 -18.4661 16.1394 -18.4662 -23.849 GPRESSAVG: 835000 1.58954 -1.19437 15.6652 -1.37661 32.2504 -18.583 16.1629 -18.3808 -23.9455 TIMING: 835000 CPU: 2175.32, 0.00256817/step Wall: 2175.32, 0.00256817/step, 6.53812 hours remaining, 205.925781 MB of memory in use. ENERGY: 835000 662.7296 1867.0165 1825.9345 125.1609 -213181.0427 18313.5556 0.0000 0.0000 34366.7947 -156019.8508 297.5160 -190386.6455 -155937.6631 298.8377 38.8322 74.7870 561774.1286 3.2552 3.2982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 835000 WRITING COORDINATES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 836000 33.0312 -70.3285 63.3451 -70.3269 -123.014 -135.616 63.3452 -135.616 12.7091 GPRESSURE: 836000 7.27906 -38.0778 54.6195 -19.255 -78.9265 -192.54 36.0644 -29.3253 103.559 PRESSAVG: 836000 26.7337 9.0263 -15.3032 9.02635 -0.217185 -19.2769 -15.3032 -19.2769 -27.4044 GPRESSAVG: 836000 26.5967 8.29777 -15.2129 9.22654 -0.294626 -19.1236 -15.2161 -19.354 -27.1875 TIMING: 836000 CPU: 2178.01, 0.00268646/step Wall: 2178.01, 0.00268646/step, 6.83854 hours remaining, 206.050781 MB of memory in use. ENERGY: 836000 655.9966 1833.5682 1829.0516 107.8459 -212850.7752 18159.3257 0.0000 0.0000 34511.2288 -155753.7584 298.7664 -190264.9871 -155654.6492 298.6918 -25.7580 10.6372 561491.7401 -0.2960 -0.2952 LDB: ============= START OF LOAD BALANCING ============== 2182.03 LDB: ============== END OF LOAD BALANCING =============== 2182.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2182.04 LDB: ============= START OF LOAD BALANCING ============== 2182.29 LDB: Largest compute 5797 load 0.023980 is 20.1% of average load 0.119466 LDB: Average compute 0.001368 is 1.1% of average load 0.119466 LDB: TIME 2182.3 LOAD: AVG 0.119466 MAX 0.166983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.75 MB LDB: TIME 2182.3 LOAD: AVG 0.119466 MAX 0.166983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: TIME 2182.3 LOAD: AVG 0.119466 MAX 0.166983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: ============== END OF LOAD BALANCING =============== 2182.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2182.3 PRESSURE: 837000 -31.5299 -15.4435 -162.038 -15.4432 -145.192 88.3169 -162.039 88.3167 -67.7126 GPRESSURE: 837000 -0.0210786 -15.2998 -168.843 67.7855 -57.9982 104.571 -192.342 -23.2515 -82.7041 PRESSAVG: 837000 -12.7512 -0.613129 4.14292 -0.613151 -8.0829 -14.555 4.14288 -14.5551 17.5379 GPRESSAVG: 837000 -12.6037 -0.198637 4.07824 -0.491208 -8.0323 -14.4169 3.73625 -14.9633 17.5245 TIMING: 837000 CPU: 2180.6, 0.00258733/step Wall: 2180.6, 0.00258733/step, 6.58547 hours remaining, 206.167969 MB of memory in use. ENERGY: 837000 654.4936 1889.4348 1823.0786 108.0042 -212547.2958 17898.5411 0.0000 0.0000 34478.4548 -155695.2887 298.4826 -190173.7435 -155597.2532 299.1378 -81.4781 -46.9078 562601.8961 -1.0987 -1.0372 PRESSURE: 838000 25.24 35.8232 59.0115 35.8237 -35.3071 -2.41606 59.0111 -2.41546 111.587 GPRESSURE: 838000 23.1173 102.557 -59.0202 70.4994 47.167 -0.223015 60.942 -101.642 137.761 PRESSAVG: 838000 -16.8123 -9.96792 25.6307 -9.96788 2.11635 -12.7905 25.6307 -12.7905 19.8656 GPRESSAVG: 838000 -16.7175 -9.86134 25.7673 -10.3877 1.96927 -12.8083 25.1189 -12.5607 19.7175 TIMING: 838000 CPU: 2183.16, 0.00256371/step Wall: 2183.16, 0.00256371/step, 6.52465 hours remaining, 206.371094 MB of memory in use. ENERGY: 838000 621.0799 1839.8021 1847.3883 106.4017 -212880.5927 18195.5367 0.0000 0.0000 34524.0024 -155746.3816 298.8769 -190270.3841 -155649.1273 298.9047 33.8398 69.3485 562502.8684 1.7232 1.6564 PRESSURE: 839000 -81.6917 -91.6629 150.196 -91.663 57.5271 -169.387 150.196 -169.387 -341.126 GPRESSURE: 839000 -81.2693 -41.7609 117.319 -11.3688 99.2151 -113.602 76.5112 -255.99 -289.964 PRESSAVG: 839000 4.97446 11.3284 2.05574 11.3284 -2.30908 -14.4736 2.05574 -14.4735 -0.4216 GPRESSAVG: 839000 4.75111 11.1918 2.003 11.4213 -1.87462 -14.393 2.48055 -14.5774 -0.467327 TIMING: 839000 CPU: 2185.73, 0.00256624/step Wall: 2185.73, 0.00256624/step, 6.53036 hours remaining, 206.371094 MB of memory in use. ENERGY: 839000 659.2692 1858.0415 1825.8932 101.5815 -212630.5125 17934.3035 0.0000 0.0000 34488.6154 -155762.8081 298.5706 -190251.4235 -155676.5721 299.0579 -121.7635 -90.6729 564165.8547 0.7479 0.8031 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 840000 WRITING COORDINATES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 840000 -60.5888 21.0338 -9.47827 21.0326 -232.16 87.513 -9.47836 87.5141 0.137698 GPRESSURE: 840000 -20.654 -123.974 -98.994 97.8305 -227.288 179.64 49.652 57.8271 50.4963 PRESSAVG: 840000 0.81927 8.57781 8.19374 8.57779 -36.313 -13.2504 8.19372 -13.2503 44.3986 GPRESSAVG: 840000 0.705188 8.57472 8.53617 8.51282 -36.3216 -12.604 7.99685 -13.2876 44.5705 TIMING: 840000 CPU: 2188.35, 0.00262049/step Wall: 2188.35, 0.00262049/step, 6.66769 hours remaining, 206.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840000 656.9483 1922.1424 1815.8682 107.1335 -212781.3127 18092.0328 0.0000 0.0000 34476.0009 -155711.1865 298.4614 -190187.1874 -155617.3494 299.1590 -97.5370 -65.8152 562886.0579 2.9683 2.9847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 840000 LDB: ============= START OF LOAD BALANCING ============== 2192.37 LDB: ============== END OF LOAD BALANCING =============== 2192.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2192.37 LDB: ============= START OF LOAD BALANCING ============== 2192.63 LDB: Largest compute 5797 load 0.024896 is 20.9% of average load 0.119344 LDB: Average compute 0.001370 is 1.1% of average load 0.119344 LDB: TIME 2192.63 LOAD: AVG 0.119344 MAX 0.167109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.625 MB LDB: TIME 2192.64 LOAD: AVG 0.119344 MAX 0.167109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: TIME 2192.64 LOAD: AVG 0.119344 MAX 0.167109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: ============== END OF LOAD BALANCING =============== 2192.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2192.64 PRESSURE: 841000 276.038 112.022 74.9589 112.022 114.448 74.3123 74.9597 74.3135 74.0557 GPRESSURE: 841000 315.803 118.352 52.5137 76.7245 127.071 24.4362 44.875 68.0742 110.678 PRESSAVG: 841000 12.85 7.27716 1.53799 7.27715 -18.1398 -11.3794 1.53796 -11.3794 19.0094 GPRESSAVG: 841000 13.0867 7.14712 1.05759 7.26102 -18.4112 -11.9042 1.51449 -11.1282 18.9382 TIMING: 841000 CPU: 2190.93, 0.00258341/step Wall: 2190.93, 0.00258341/step, 6.57262 hours remaining, 205.281250 MB of memory in use. ENERGY: 841000 659.4510 1905.1471 1822.0545 111.5110 -213343.2918 18443.1533 0.0000 0.0000 34621.5485 -155780.4264 299.7214 -190401.9749 -155688.2873 298.2938 154.8470 184.5173 562700.1633 4.5732 4.5379 PRESSURE: 842000 99.6215 61.2868 -42.782 61.2887 -286.158 85.1134 -42.7823 85.1127 -47.303 GPRESSURE: 842000 150.389 40.9648 75.1686 20.1743 -265.128 76.4303 38.7016 91.7048 -20.9562 PRESSAVG: 842000 57.3106 11.6259 2.67956 11.626 -22.7601 -10.1296 2.67958 -10.1296 -37.0704 GPRESSAVG: 842000 57.0937 11.8234 2.81339 11.7368 -22.6214 -9.97926 2.77876 -10.2873 -37.1221 TIMING: 842000 CPU: 2193.5, 0.00257093/step Wall: 2193.5, 0.00257093/step, 6.54016 hours remaining, 205.484375 MB of memory in use. ENERGY: 842000 673.3838 1904.4625 1823.5895 108.5493 -213309.8240 18209.6655 0.0000 0.0000 34579.5882 -156010.5852 299.3582 -190590.1734 -155916.9651 298.5718 -77.9464 -45.2318 560819.0434 -0.8399 -0.8833 PRESSURE: 843000 -117.774 -118.799 54.7702 -118.799 54.9427 -36.2389 54.7704 -36.2379 282.863 GPRESSURE: 843000 -82.3552 -72.7702 23.615 -146.089 128.38 71.8598 -28.5982 14.5878 278.638 PRESSAVG: 843000 2.40676 6.61077 -20.9082 6.61072 0.883324 2.06928 -20.9083 2.06927 -2.7094 GPRESSAVG: 843000 2.42067 6.32222 -20.7976 6.89656 0.962692 2.09397 -20.6516 3.03145 -2.78531 TIMING: 843000 CPU: 2196.07, 0.00256932/step Wall: 2196.07, 0.00256932/step, 6.53535 hours remaining, 205.484375 MB of memory in use. ENERGY: 843000 642.6428 1885.5319 1832.3428 99.8388 -213214.0786 18452.3153 0.0000 0.0000 34698.9195 -155602.4876 300.3912 -190301.4071 -155511.9933 298.9436 73.3439 108.2209 562396.5215 0.1936 0.1994 PRESSURE: 844000 -250.158 -37.7526 30.5335 -37.7532 -143.999 -70.538 30.5344 -70.538 -91.6168 GPRESSURE: 844000 -191.459 37.6295 92.2348 -30.442 -161.192 -163.059 1.81735 -39.2342 -37.0283 PRESSAVG: 844000 40.6444 -17.1259 1.2467 -17.1259 -0.671636 -5.01411 1.24673 -5.01407 -32.197 GPRESSAVG: 844000 40.8212 -16.9577 1.42881 -17.1712 -0.76735 -4.9255 1.36971 -5.77704 -32.2472 TIMING: 844000 CPU: 2198.65, 0.00257554/step Wall: 2198.65, 0.00257554/step, 6.55045 hours remaining, 205.484375 MB of memory in use. ENERGY: 844000 645.6404 1835.1428 1856.3915 110.1167 -212688.7863 18032.1670 0.0000 0.0000 34420.6769 -155788.6510 297.9824 -190209.3279 -155696.0522 299.6862 -161.9248 -129.8934 562947.4277 2.5919 2.6022 LDB: ============= START OF LOAD BALANCING ============== 2202.67 LDB: ============== END OF LOAD BALANCING =============== 2202.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2202.67 LDB: ============= START OF LOAD BALANCING ============== 2202.93 LDB: Largest compute 5797 load 0.024660 is 20.7% of average load 0.119408 LDB: Average compute 0.001371 is 1.1% of average load 0.119408 LDB: TIME 2202.94 LOAD: AVG 0.119408 MAX 0.169942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.797 MB LDB: TIME 2202.94 LOAD: AVG 0.119408 MAX 0.169942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: TIME 2202.94 LOAD: AVG 0.119408 MAX 0.169942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2202.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2202.94 PRESSURE: 845000 -85.4305 55.7963 -135.126 55.7976 -185.371 -50.1018 -135.126 -50.1018 -351.428 GPRESSURE: 845000 -79.3385 69.8992 -100.224 32.4002 -173.082 11.3146 -82.0181 -164.568 -280.197 PRESSAVG: 845000 3.98568 17.1051 -16.0426 17.1051 -4.77498 -15.5198 -16.0426 -15.5198 0.564126 GPRESSAVG: 845000 3.68039 17.0128 -15.4211 17.2025 -4.67073 -15.4282 -16.1482 -15.6395 0.787573 TIMING: 845000 CPU: 2201.24, 0.00259513/step Wall: 2201.24, 0.00259513/step, 6.59956 hours remaining, 206.500000 MB of memory in use. ENERGY: 845000 644.3743 1822.4172 1835.1126 107.7870 -212434.0237 17854.4555 0.0000 0.0000 34489.3244 -155680.5527 298.5767 -190169.8771 -155591.7767 298.4095 -207.4098 -177.5391 562310.3366 -0.0751 -0.0676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 845000 WRITING COORDINATES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 846000 40.4167 23.5516 -59.1188 23.5511 -45.2283 -42.2885 -59.1194 -42.2877 -139.766 GPRESSURE: 846000 21.9681 79.5225 -81.0119 -25.1424 -1.16315 -37.1927 22.1243 -49.3201 -68.6204 PRESSAVG: 846000 2.96348 4.09638 -4.42228 4.09638 -0.957559 -8.75886 -4.42226 -8.7589 21.5888 GPRESSAVG: 846000 2.95996 4.72032 -5.47986 4.03347 -0.996779 -8.72115 -4.12689 -8.68452 21.5774 TIMING: 846000 CPU: 2203.83, 0.00259005/step Wall: 2203.83, 0.00259005/step, 6.58592 hours remaining, 206.500000 MB of memory in use. ENERGY: 846000 623.9419 1845.6106 1815.1825 110.4696 -212651.3863 17776.3023 0.0000 0.0000 34344.2755 -156135.6040 297.3210 -190479.8795 -156043.4658 298.3922 -48.1925 -15.9385 559612.7013 7.8649 7.8468 PRESSURE: 847000 70.1743 -30.0987 213.712 -30.0985 -154.347 21.6086 213.713 21.6096 247.049 GPRESSURE: 847000 104.344 -33.1431 207.995 -23.6923 -93.5507 -83.992 265.959 42.2381 250.177 PRESSAVG: 847000 14.665 0.301331 -5.1175 0.301288 -22.8373 12.4353 -5.11747 12.4353 18.2869 GPRESSAVG: 847000 14.7239 0.492122 -4.80661 0.155192 -22.9079 12.1849 -5.73021 12.4476 18.18 TIMING: 847000 CPU: 2206.41, 0.00257323/step Wall: 2206.41, 0.00257323/step, 6.54242 hours remaining, 206.500000 MB of memory in use. ENERGY: 847000 646.2580 1853.4891 1831.5851 112.6563 -213396.0853 18314.2996 0.0000 0.0000 34371.8885 -156265.9087 297.5601 -190637.7972 -156171.3953 298.5017 54.2924 86.9900 560354.2318 3.3715 3.3320 PRESSURE: 848000 110.642 19.3399 274.85 19.3396 61.0749 310.731 274.85 310.732 4.03306 GPRESSURE: 848000 107.13 25.1484 360.045 48.7078 140.513 222.598 210.296 309.071 22.2099 PRESSAVG: 848000 13.1019 -9.78012 7.61826 -9.78013 22.0764 -5.95384 7.61823 -5.95381 -12.9936 GPRESSAVG: 848000 12.9988 -10.2113 7.5925 -9.84175 21.9393 -6.04429 7.99673 -5.69891 -12.815 TIMING: 848000 CPU: 2208.97, 0.00256611/step Wall: 2208.97, 0.00256611/step, 6.52363 hours remaining, 206.500000 MB of memory in use. ENERGY: 848000 670.5660 1861.8495 1837.2122 105.4012 -213116.9916 18151.3352 0.0000 0.0000 34503.5733 -155987.0542 298.7001 -190490.6275 -155892.7879 298.2926 58.5833 89.9510 559508.2556 7.3949 7.3743 LDB: ============= START OF LOAD BALANCING ============== 2212.99 LDB: ============== END OF LOAD BALANCING =============== 2212.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2213 LDB: ============= START OF LOAD BALANCING ============== 2213.25 LDB: Largest compute 5797 load 0.023401 is 19.6% of average load 0.119449 LDB: Average compute 0.001363 is 1.1% of average load 0.119449 LDB: TIME 2213.26 LOAD: AVG 0.119449 MAX 0.168859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.816 MB LDB: TIME 2213.26 LOAD: AVG 0.119449 MAX 0.168859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.816 MB LDB: TIME 2213.26 LOAD: AVG 0.119449 MAX 0.168859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2213.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2213.26 PRESSURE: 849000 -57.3323 -91.9004 60.2948 -91.901 -95.7611 -24.0912 60.2942 -24.0914 70.3331 GPRESSURE: 849000 -49.7373 17.8313 80.2485 -126.035 -73.0142 -44.8038 68.974 5.12629 128.297 PRESSAVG: 849000 -10.0282 -3.74521 -4.49744 -3.74522 18.6016 -18.6093 -4.49742 -18.6093 -1.34139 GPRESSAVG: 849000 -10.2707 -3.70179 -4.24963 -3.63303 18.8142 -18.3651 -4.6964 -18.4423 -1.50888 TIMING: 849000 CPU: 2211.55, 0.00258177/step Wall: 2211.55, 0.00258177/step, 6.56273 hours remaining, 204.515625 MB of memory in use. ENERGY: 849000 649.2832 1911.9407 1830.5832 100.9749 -213248.9561 18187.0540 0.0000 0.0000 34489.7795 -156079.3405 298.5807 -190569.1201 -155988.3482 298.9670 -27.5868 1.8484 561907.0302 2.4107 2.3449 PRESSURE: 850000 -140.853 -112.623 -6.40708 -112.622 -21.0308 -40.9382 -6.40566 -40.9387 54.5744 GPRESSURE: 850000 -111.496 -91.5003 -35.8007 -122.261 -67.6712 -40.3532 54.0619 60.3659 167.277 PRESSAVG: 850000 -38.768 -0.705278 2.62714 -0.705275 10.6318 -33.419 2.62711 -33.4189 35.7405 GPRESSAVG: 850000 -38.6237 -1.02814 2.02986 -0.613174 10.6273 -33.4951 2.63684 -33.228 35.5545 TIMING: 850000 CPU: 2214.12, 0.00257039/step Wall: 2214.12, 0.00257039/step, 6.53308 hours remaining, 204.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850000 636.2551 1890.0407 1855.3082 108.8500 -213218.4237 18296.2827 0.0000 0.0000 34595.1274 -155836.5596 299.4927 -190431.6869 -155740.8186 298.8399 -35.7697 -3.9633 563593.4536 2.5348 2.5194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 850000 WRITING VELOCITIES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 850000 WRITING COORDINATES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART COORDINATES PRESSURE: 851000 93.676 79.3694 -6.88152 79.3698 142.837 140.594 -6.88284 140.593 113.895 GPRESSURE: 851000 136.113 7.98546 -35.728 166.107 136.607 133.009 11.2967 82.6158 176.731 PRESSAVG: 851000 -25.1494 6.15151 -20.6551 6.15149 14.9575 -4.25894 -20.6551 -4.25891 14.8782 GPRESSAVG: 851000 -25.127 6.2669 -20.2563 6.38254 14.7921 -3.92962 -20.7182 -4.64745 15.0905 TIMING: 851000 CPU: 2216.88, 0.00275909/step Wall: 2216.88, 0.00275909/step, 7.01191 hours remaining, 204.585938 MB of memory in use. ENERGY: 851000 660.4929 1817.8253 1867.8332 110.2528 -213110.7339 18396.5584 0.0000 0.0000 34485.0817 -155772.6896 298.5400 -190257.7713 -155679.2675 298.9309 116.8026 149.8168 562483.0844 1.5621 1.5852 PRESSURE: 852000 -69.0865 8.60836 33.5832 8.60821 12.051 15.3612 33.5834 15.3625 89.6298 GPRESSURE: 852000 -25.7775 -2.85094 69.0179 63.0983 62.4324 0.780548 129.268 -9.85083 101.693 PRESSAVG: 852000 20.5353 1.59265 15.2979 1.59269 13.2328 -3.59017 15.2978 -3.59017 -17.6417 GPRESSAVG: 852000 20.499 1.81565 15.3815 0.92018 13.2135 -4.00469 15.3166 -3.11492 -17.7326 TIMING: 852000 CPU: 2219.46, 0.00257595/step Wall: 2219.46, 0.00257595/step, 6.54577 hours remaining, 204.585938 MB of memory in use. ENERGY: 852000 653.9785 1861.6920 1825.2340 106.9558 -212796.0739 18263.5015 0.0000 0.0000 34486.4681 -155598.2441 298.5520 -190084.7122 -155499.9010 299.5772 10.8647 46.1161 561916.3775 5.3754 5.3266 LDB: ============= START OF LOAD BALANCING ============== 2223.48 LDB: ============== END OF LOAD BALANCING =============== 2223.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2223.48 LDB: ============= START OF LOAD BALANCING ============== 2223.74 LDB: Largest compute 5797 load 0.023660 is 19.8% of average load 0.119346 LDB: Average compute 0.001365 is 1.1% of average load 0.119346 LDB: TIME 2223.74 LOAD: AVG 0.119346 MAX 0.166616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 2223.74 LOAD: AVG 0.119346 MAX 0.166616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.77 MB LDB: TIME 2223.74 LOAD: AVG 0.119346 MAX 0.166616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.77 MB LDB: ============== END OF LOAD BALANCING =============== 2223.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2223.75 PRESSURE: 853000 -3.38531 -20.5388 -117.214 -20.5401 -212.912 -79.3249 -117.212 -79.3265 -35.1717 GPRESSURE: 853000 15.7202 40.4466 -126.552 -32.9893 -175.624 21.624 -15.4038 -130.786 -4.41171 PRESSAVG: 853000 5.21186 15.4927 17.7308 15.4928 -20.271 -21.7465 17.7308 -21.7466 4.76189 GPRESSAVG: 853000 5.1802 15.0851 17.3455 15.4958 -20.0534 -21.6647 17.6877 -22.1148 4.51707 TIMING: 853000 CPU: 2222.04, 0.00257993/step Wall: 2222.04, 0.00257993/step, 6.55516 hours remaining, 206.570312 MB of memory in use. ENERGY: 853000 642.7273 1854.7312 1842.0408 111.3888 -212757.4214 18048.5632 0.0000 0.0000 34402.7290 -155855.2413 297.8271 -190257.9702 -155755.5925 298.8982 -83.8229 -54.7719 563411.5662 -3.4324 -3.4521 PRESSURE: 854000 73.3449 -53.0755 163.883 -53.0753 -54.5915 -18.2542 163.882 -18.2546 -167.114 GPRESSURE: 854000 70.4722 -19.3603 132.252 31.5356 -34.0737 4.96829 98.1327 -13.769 -86.2246 PRESSAVG: 854000 -7.5024 8.57659 -23.5606 8.57658 10.8379 -7.09689 -23.5607 -7.09689 5.21527 GPRESSAVG: 854000 -7.27299 8.73702 -23.3063 8.66181 10.3307 -7.15316 -23.7026 -6.74269 5.17919 TIMING: 854000 CPU: 2224.61, 0.00257035/step Wall: 2224.61, 0.00257035/step, 6.53011 hours remaining, 206.640625 MB of memory in use. ENERGY: 854000 641.2127 1910.9561 1831.3428 105.6078 -213344.3859 18176.1819 0.0000 0.0000 34529.2129 -156149.8718 298.9220 -190679.0847 -156056.2291 298.9493 -49.4537 -16.6087 561914.4314 2.8503 2.7456 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 855000 WRITING COORDINATES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 855000 15.2497 -41.9436 -99.482 -41.9442 41.0294 -94.808 -99.4823 -94.8083 129.046 GPRESSURE: 855000 75.1854 -68.4219 -162.718 -61.7982 105.513 -176.016 32.2104 -19.5927 104.413 PRESSAVG: 855000 41.8419 -30.6161 29.9876 -30.6161 -38.1622 -11.7495 29.9876 -11.7495 11.3238 GPRESSAVG: 855000 41.68 -31.0258 29.8697 -30.4587 -37.7646 -11.4671 30.2458 -11.8445 11.3719 TIMING: 855000 CPU: 2227.21, 0.00260081/step Wall: 2227.21, 0.00260081/step, 6.60679 hours remaining, 206.699219 MB of memory in use. ENERGY: 855000 617.8364 1940.6273 1830.9414 102.3129 -212994.7477 18244.7844 0.0000 0.0000 34432.5697 -155825.6756 298.0854 -190258.2452 -155730.1370 297.8357 61.7750 95.0370 563456.1670 5.0012 5.0958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 855000 WRITING VELOCITIES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 856000 -13.5598 -120.909 -190.446 -120.908 100.865 -64.226 -190.446 -64.2256 347.458 GPRESSURE: 856000 19.3495 -73.3719 -76.2928 -187.519 138.838 -121.403 -293.068 -98.864 375.291 PRESSAVG: 856000 -10.2427 -32.9198 -2.55548 -32.9198 3.49771 -22.5966 -2.55545 -22.5966 17.1776 GPRESSAVG: 856000 -10.3867 -32.8 -2.44143 -33.0152 3.46994 -22.3033 -2.64988 -22.469 17.2352 TIMING: 856000 CPU: 2229.79, 0.00258317/step Wall: 2229.79, 0.00258317/step, 6.56125 hours remaining, 206.699219 MB of memory in use. ENERGY: 856000 629.8015 1890.6520 1849.8385 121.1654 -212880.6200 18227.1989 0.0000 0.0000 34401.7225 -155760.2411 297.8184 -190161.9636 -155668.9652 299.0998 144.9212 177.8262 560121.5631 3.4775 3.4395 LDB: ============= START OF LOAD BALANCING ============== 2233.82 LDB: ============== END OF LOAD BALANCING =============== 2233.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2233.82 LDB: ============= START OF LOAD BALANCING ============== 2234.08 LDB: Largest compute 5797 load 0.025097 is 21.0% of average load 0.119437 LDB: Average compute 0.001370 is 1.1% of average load 0.119437 LDB: TIME 2234.09 LOAD: AVG 0.119437 MAX 0.166653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.516 MB LDB: TIME 2234.09 LOAD: AVG 0.119437 MAX 0.166653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.52 MB LDB: TIME 2234.09 LOAD: AVG 0.119437 MAX 0.166653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.52 MB LDB: ============== END OF LOAD BALANCING =============== 2234.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2234.09 PRESSURE: 857000 -109.859 -55.6359 -321.086 -55.6348 -236.14 6.66201 -321.086 6.66215 -151.269 GPRESSURE: 857000 -73.7948 -59.2832 -294.749 -62.718 -219.891 -12.989 -391.6 34.0804 -108.339 PRESSAVG: 857000 0.0440538 3.52565 -29.7002 3.52563 11.0354 -7.29768 -29.7002 -7.29764 8.91605 GPRESSAVG: 857000 0.351501 3.65863 -29.6842 3.24139 10.8103 -7.69778 -29.9829 -6.79123 8.89064 TIMING: 857000 CPU: 2232.4, 0.00260142/step Wall: 2232.4, 0.00260142/step, 6.60689 hours remaining, 204.824219 MB of memory in use. ENERGY: 857000 659.9797 1927.9311 1831.1938 97.1445 -212668.8493 17896.0799 0.0000 0.0000 34736.0636 -155520.4568 300.7128 -190256.5204 -155420.6983 299.2824 -165.7560 -134.0083 563018.1602 6.6652 6.6841 PRESSURE: 858000 -108.952 -2.43425 24.7826 -2.43396 -6.83619 101.542 24.7832 101.543 -70.2745 GPRESSURE: 858000 -63.541 -3.70439 80.4832 -34.6783 2.51207 44.6199 -21.1591 122.061 -26.9061 PRESSAVG: 858000 3.32958 38.1824 -3.35491 38.1824 16.0583 -22.569 -3.35491 -22.569 -28.6999 GPRESSAVG: 858000 2.83884 38.0805 -3.46726 38.4906 16.1705 -22.6127 -3.4867 -22.6566 -28.5155 TIMING: 858000 CPU: 2234.97, 0.00257748/step Wall: 2234.97, 0.00257748/step, 6.54538 hours remaining, 205.027344 MB of memory in use. ENERGY: 858000 654.1619 1901.7081 1832.9867 96.5989 -212914.0703 18152.5407 0.0000 0.0000 34460.0898 -155815.9842 298.3236 -190276.0739 -155722.9880 299.6435 -62.0210 -29.3117 562571.7445 -3.1040 -3.1687 PRESSURE: 859000 -307.557 3.44621 98.2987 3.44623 43.2881 -215.538 98.2988 -215.54 -45.9619 GPRESSURE: 859000 -236.37 -36.9408 122.265 48.5251 -5.77379 -259.88 25.3124 -159.167 38.5473 PRESSAVG: 859000 5.9696 0.943945 -10.4408 0.943943 19.8453 5.71092 -10.4408 5.71088 -10.2419 GPRESSAVG: 859000 6.06774 0.875318 -10.6903 1.16988 19.9835 5.63047 -10.2885 5.54228 -10.3482 TIMING: 859000 CPU: 2237.54, 0.00257011/step Wall: 2237.54, 0.00257011/step, 6.52594 hours remaining, 205.027344 MB of memory in use. ENERGY: 859000 630.5548 1853.8635 1888.8577 113.5094 -212757.9830 17925.6286 0.0000 0.0000 34638.3984 -155707.1706 299.8673 -190345.5690 -155608.8010 298.9414 -103.4104 -67.8654 561959.6728 5.1910 5.2343 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 860000 WRITING COORDINATES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 860000 -122.312 4.74233 -123.659 4.74155 16.7902 11.7808 -123.66 11.7817 201.194 GPRESSURE: 860000 -48.9947 8.70506 -147.323 46.3069 15.2135 6.0368 -62.2378 57.6493 228.373 PRESSAVG: 860000 -23.7202 2.12936 -8.58983 2.12937 23.521 -26.8702 -8.58986 -26.8702 16.7322 GPRESSAVG: 860000 -23.4056 1.9258 -8.33929 2.16269 23.2027 -26.8496 -8.25258 -27.0087 16.8894 TIMING: 860000 CPU: 2240.13, 0.00258614/step Wall: 2240.13, 0.00258614/step, 6.56592 hours remaining, 205.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860000 667.9714 1869.4072 1848.4144 111.1962 -213121.1745 18199.4212 0.0000 0.0000 34614.2893 -155810.4748 299.6586 -190424.7641 -155709.9599 299.5353 31.8908 64.8641 561601.8215 5.5110 5.5622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 860000 LDB: ============= START OF LOAD BALANCING ============== 2244.15 LDB: ============== END OF LOAD BALANCING =============== 2244.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2244.15 LDB: ============= START OF LOAD BALANCING ============== 2244.41 LDB: Largest compute 5797 load 0.024746 is 20.7% of average load 0.119429 LDB: Average compute 0.001364 is 1.1% of average load 0.119429 LDB: TIME 2244.41 LOAD: AVG 0.119429 MAX 0.167345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.543 MB LDB: TIME 2244.41 LOAD: AVG 0.119429 MAX 0.167345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.543 MB LDB: TIME 2244.41 LOAD: AVG 0.119429 MAX 0.167345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2244.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2244.42 PRESSURE: 861000 -89.0542 -70.8222 -47.3641 -70.8214 -153.251 -97.4868 -47.363 -97.4869 -132.919 GPRESSURE: 861000 -72.8329 24.3333 7.34523 -129.77 -76.8574 -43.962 -62.9355 -153.473 -127.763 PRESSAVG: 861000 20.0382 -3.91465 5.58109 -3.91468 23.5925 1.84947 5.5811 1.84947 -27.5087 GPRESSAVG: 861000 20.1723 -3.96673 5.7345 -3.67538 23.7718 1.62927 5.36219 1.84808 -27.7904 TIMING: 861000 CPU: 2242.71, 0.00258422/step Wall: 2242.71, 0.00258422/step, 6.56032 hours remaining, 205.597656 MB of memory in use. ENERGY: 861000 631.5274 1854.5900 1865.8761 102.0408 -212545.2483 18013.2717 0.0000 0.0000 34365.0862 -155712.8562 297.5012 -190077.9423 -155614.7927 299.0969 -125.0745 -92.4844 564060.2717 5.3740 5.3845 PRESSURE: 862000 -142.818 -53.4968 58.3965 -53.4962 -81.4899 59.8571 58.3949 59.8578 -102.56 GPRESSURE: 862000 -127.322 -6.72804 38.09 -152.208 18.8575 83.3053 21.8527 54.6829 -117.924 PRESSAVG: 862000 21.3757 -19.475 -4.5429 -19.475 -21.5151 38.9112 -4.5429 38.9112 1.55618 GPRESSAVG: 862000 21.5619 -19.4946 -4.3442 -19.5195 -21.5059 39.6727 -4.59829 38.879 1.40678 TIMING: 862000 CPU: 2245.29, 0.00257433/step Wall: 2245.29, 0.00257433/step, 6.53452 hours remaining, 205.742188 MB of memory in use. ENERGY: 862000 644.1044 1903.0045 1851.5676 102.8979 -212346.4505 17932.1584 0.0000 0.0000 34693.9756 -155218.7420 300.3484 -189912.7176 -155126.6435 299.8355 -108.9559 -75.4629 561767.4097 0.4723 0.4876 PRESSURE: 863000 -122.64 -139.243 -51.88 -139.243 -121.609 93.4779 -51.8802 93.4785 -25.8784 GPRESSURE: 863000 -18.0748 -149.412 -55.3672 -104.576 -93.5752 142.014 -49.2241 56.9384 -53.8927 PRESSAVG: 863000 -13.1252 -42.0237 -20.3571 -42.0236 17.3508 2.3499 -20.3571 2.34985 -1.96068 GPRESSAVG: 863000 -12.8597 -41.9893 -20.5071 -41.9853 16.8052 2.07138 -20.1424 2.10976 -1.74294 TIMING: 863000 CPU: 2247.86, 0.00257068/step Wall: 2247.86, 0.00257068/step, 6.52452 hours remaining, 205.742188 MB of memory in use. ENERGY: 863000 676.4459 1880.7592 1877.8689 118.3105 -212396.2327 17948.3905 0.0000 0.0000 34506.5191 -155387.9387 298.7256 -189894.4578 -155297.3175 299.8736 -90.0424 -55.1809 561670.9759 0.7550 0.7342 PRESSURE: 864000 124.405 -74.3049 -21.5518 -74.3032 152.42 109.635 -21.5504 109.635 87.1292 GPRESSURE: 864000 185.408 -72.8522 53.1931 -15.9836 223.408 88.562 -91.2904 48.3299 58.2685 PRESSAVG: 864000 41.2324 -35.2465 -49.6347 -35.2465 -50.1474 15.0221 -49.6347 15.0221 19.5552 GPRESSAVG: 864000 40.9776 -34.884 -49.5378 -35.1849 -49.9002 15.4529 -50.0872 14.755 19.6503 TIMING: 864000 CPU: 2250.43, 0.00256967/step Wall: 2250.43, 0.00256967/step, 6.52124 hours remaining, 205.742188 MB of memory in use. ENERGY: 864000 630.6011 1830.0006 1839.2470 103.5440 -213114.7165 18314.4660 0.0000 0.0000 34628.3082 -155768.5497 299.7799 -190396.8579 -155672.4271 300.0387 121.3182 155.6951 561314.8995 3.5467 3.5759 LDB: ============= START OF LOAD BALANCING ============== 2254.45 LDB: ============== END OF LOAD BALANCING =============== 2254.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2254.45 LDB: ============= START OF LOAD BALANCING ============== 2254.71 LDB: Largest compute 5797 load 0.025090 is 21.0% of average load 0.119457 LDB: Average compute 0.001362 is 1.1% of average load 0.119457 LDB: TIME 2254.71 LOAD: AVG 0.119457 MAX 0.167638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.031 MB LDB: TIME 2254.71 LOAD: AVG 0.119457 MAX 0.167638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.031 MB LDB: TIME 2254.71 LOAD: AVG 0.119457 MAX 0.167638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.031 MB LDB: ============== END OF LOAD BALANCING =============== 2254.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2254.72 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 865000 WRITING COORDINATES TO RESTART FILE AT STEP 865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 865000 121.793 75.6381 -41.7433 75.6388 76.6241 80.8744 -41.7447 80.8735 268.363 GPRESSURE: 865000 159.287 25.1656 -67.3059 50.472 148.631 144.519 -15.3621 58.7628 258.246 PRESSAVG: 865000 -1.75015 12.3383 -3.31554 12.3383 -15.5952 -18.1337 -3.31555 -18.1337 4.05317 GPRESSAVG: 865000 -1.63121 11.8828 -3.89815 11.6054 -15.4713 -18.9584 -2.85263 -17.6139 4.08234 TIMING: 865000 CPU: 2253.08, 0.00265084/step Wall: 2253.08, 0.00265084/step, 6.72651 hours remaining, 206.175781 MB of memory in use. ENERGY: 865000 623.8646 1797.7755 1839.6048 120.9125 -213190.0061 18271.0317 0.0000 0.0000 34568.8333 -155967.9837 299.2650 -190536.8170 -155878.7576 298.5059 155.5933 188.7212 559880.1798 -4.4307 -4.3401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 865000 PRESSURE: 866000 -9.83889 56.104 -120.279 56.1037 -35.3299 -143.188 -120.279 -143.188 299.542 GPRESSURE: 866000 85.1739 76.8557 -74.2846 21.101 61.3358 -128.865 -132.849 -147.47 208.638 PRESSAVG: 866000 6.67241 -19.9757 22.769 -19.9757 16.4896 -29.1546 22.769 -29.1546 -8.54737 GPRESSAVG: 866000 6.77485 -19.8888 23.2755 -19.6026 16.3294 -29.0248 22.0786 -29.3618 -8.64416 TIMING: 866000 CPU: 2255.65, 0.00257521/step Wall: 2255.65, 0.00257521/step, 6.53389 hours remaining, 206.175781 MB of memory in use. ENERGY: 866000 601.1304 1861.8231 1831.6281 105.3967 -213176.5267 18265.8748 0.0000 0.0000 34420.6657 -156090.0077 297.9823 -190510.6735 -156001.3593 298.2124 84.7910 118.3824 560809.8407 4.8715 4.8200 PRESSURE: 867000 -66.1233 9.32483 119.144 9.32573 267.658 -58.8315 119.144 -58.8319 133.543 GPRESSURE: 867000 -56.2822 20.8661 102.336 24.9273 303.22 -16.2111 134.813 -138.747 191.946 PRESSAVG: 867000 16.685 23.6885 4.59875 23.6885 -9.01651 -25.6228 4.59879 -25.6228 -0.765028 GPRESSAVG: 867000 16.3071 23.4837 4.74135 23.7171 -8.90879 -25.8048 4.87313 -25.5759 -0.466498 TIMING: 867000 CPU: 2258.23, 0.00257548/step Wall: 2258.23, 0.00257548/step, 6.53384 hours remaining, 206.175781 MB of memory in use. ENERGY: 867000 609.8918 1859.8483 1825.3553 109.1893 -213603.0247 18560.5695 0.0000 0.0000 34607.4627 -156030.7077 299.5995 -190638.1704 -155935.8192 298.4995 111.6926 146.2945 562039.5705 2.3011 2.3106 PRESSURE: 868000 -288.95 80.4287 43.1069 80.4299 -79.5281 12.932 43.1077 12.9331 -408.946 GPRESSURE: 868000 -231.279 104.844 125.715 -38.0379 -130.681 -65.8776 49.4786 23.7379 -320.379 PRESSAVG: 868000 0.574307 15.7148 14.573 15.7148 -2.96573 -11.216 14.573 -11.2161 23.8292 GPRESSAVG: 868000 0.927108 15.9192 14.2684 15.5506 -2.88298 -10.8804 14.3124 -11.6363 23.3842 TIMING: 868000 CPU: 2260.81, 0.00257587/step Wall: 2260.81, 0.00257587/step, 6.53412 hours remaining, 206.175781 MB of memory in use. ENERGY: 868000 665.6822 1870.8764 1843.3676 104.3969 -212420.8687 17806.6748 0.0000 0.0000 34474.8249 -155655.0458 298.4512 -190129.8708 -155567.7706 298.7335 -259.1413 -227.4462 564467.3008 7.1459 7.1428 LDB: ============= START OF LOAD BALANCING ============== 2264.83 LDB: ============== END OF LOAD BALANCING =============== 2264.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2264.83 LDB: ============= START OF LOAD BALANCING ============== 2265.09 LDB: Largest compute 5796 load 0.022976 is 19.2% of average load 0.119396 LDB: Average compute 0.001355 is 1.1% of average load 0.119396 LDB: TIME 2265.09 LOAD: AVG 0.119396 MAX 0.169602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.852 MB LDB: TIME 2265.09 LOAD: AVG 0.119396 MAX 0.169602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.855 MB LDB: TIME 2265.09 LOAD: AVG 0.119396 MAX 0.169602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.855 MB LDB: ============== END OF LOAD BALANCING =============== 2265.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2265.1 PRESSURE: 869000 -125.25 -94.3622 -185.094 -94.3625 46.2795 64.9952 -185.093 64.9937 -40.2457 GPRESSURE: 869000 -96.1819 -26.0181 -203.75 -168.599 151.982 145.496 -163.906 27.7884 -71.4224 PRESSAVG: 869000 -23.4319 20.7035 -7.71699 20.7035 8.97177 -12.4371 -7.71697 -12.4371 6.71375 GPRESSAVG: 869000 -23.785 21.2613 -7.58102 20.6316 8.98534 -12.5448 -7.28628 -12.2491 6.75142 TIMING: 869000 CPU: 2263.39, 0.00258712/step Wall: 2263.39, 0.00258712/step, 6.56194 hours remaining, 204.312500 MB of memory in use. ENERGY: 869000 613.2369 1865.1892 1835.8890 106.1648 -212681.4752 18024.1001 0.0000 0.0000 34599.8907 -155637.0045 299.5339 -190236.8953 -155537.3216 299.0591 -39.7386 -5.2074 563810.2058 -2.5821 -2.6827 PRESSURE: 870000 -173.026 47.2932 -96.6852 47.2924 93.4774 151.825 -96.6857 151.824 -267.495 GPRESSURE: 870000 -141.47 102.579 -50.5736 -7.80019 155.546 173.675 -94.1276 171.543 -267.626 PRESSAVG: 870000 2.10068 16.3323 -15.6597 16.3322 47.9667 -11.7172 -15.6597 -11.7172 -51.8941 GPRESSAVG: 870000 2.33071 15.8532 -15.7235 17.174 48.1204 -11.7043 -15.7287 -11.3251 -52.0185 TIMING: 870000 CPU: 2265.97, 0.00258/step Wall: 2265.97, 0.00258/step, 6.54318 hours remaining, 204.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870000 636.9771 1937.1900 1847.2067 104.2343 -212618.9950 18094.0931 0.0000 0.0000 34382.8690 -155616.4248 297.6551 -189999.2938 -155524.8519 299.7825 -115.6811 -84.5167 563986.1855 -0.6089 -0.5225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 870000 WRITING COORDINATES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 871000 -154.2 -64.4283 37.6053 -64.4287 -361.181 -2.76512 37.6041 -2.76386 -286.899 GPRESSURE: 871000 -81.8461 -37.5828 7.45721 -188.186 -388.721 -26.9253 4.34919 41.9967 -236.133 PRESSAVG: 871000 10.7069 32.7736 -1.32708 32.7736 44.2014 -14.4777 -1.32704 -14.4777 -46.0058 GPRESSAVG: 871000 10.7207 32.8901 -1.16961 32.0279 44.3183 -14.1903 -1.46758 -14.6816 -45.9353 TIMING: 871000 CPU: 2268.58, 0.00260941/step Wall: 2268.58, 0.00260941/step, 6.61702 hours remaining, 204.312500 MB of memory in use. ENERGY: 871000 652.1703 1910.3511 1831.2651 112.8545 -212514.6443 17874.4759 0.0000 0.0000 34636.9948 -155496.5326 299.8551 -190133.5275 -155405.1261 299.9386 -267.4268 -235.5667 562548.2013 2.9675 3.0345 PRESSURE: 872000 59.6873 67.0215 -13.6861 67.0217 7.14584 220.935 -13.6855 220.935 109.959 GPRESSURE: 872000 130.313 -4.26242 54.7979 145.464 35.7319 214.475 -36.7232 215.736 105.77 PRESSAVG: 872000 44.4179 -18.1711 26.4808 -18.1711 -31.1449 -12.096 26.4808 -12.096 -6.09262 GPRESSAVG: 872000 44.28 -18.2176 26.3662 -18.3865 -31.087 -12.144 26.49 -12.4449 -6.0847 TIMING: 872000 CPU: 2271.15, 0.00257261/step Wall: 2271.15, 0.00257261/step, 6.52301 hours remaining, 204.312500 MB of memory in use. ENERGY: 872000 653.0093 1885.5321 1850.4684 123.1777 -213174.3743 18444.0584 0.0000 0.0000 34545.3548 -155672.7736 299.0618 -190218.1284 -155583.6061 299.9099 58.9309 90.6050 563274.9483 2.3935 2.3694 LDB: ============= START OF LOAD BALANCING ============== 2275.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2275.18 LDB: =============== DONE WITH MIGRATION ================ 2275.18 LDB: ============= START OF LOAD BALANCING ============== 2275.44 LDB: Largest compute 5796 load 0.024074 is 20.2% of average load 0.119433 LDB: Average compute 0.001360 is 1.1% of average load 0.119433 LDB: TIME 2275.44 LOAD: AVG 0.119433 MAX 0.171637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.883 MB LDB: TIME 2275.44 LOAD: AVG 0.119433 MAX 0.171637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: TIME 2275.44 LOAD: AVG 0.119433 MAX 0.171637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: ============== END OF LOAD BALANCING =============== 2275.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2275.45 PRESSURE: 873000 -67.7806 -49.6023 103.96 -49.6021 -50.9217 50.3423 103.96 50.341 79.255 GPRESSURE: 873000 -59.89 -46.0855 130.327 -19.6865 1.18703 -44.9437 45.8766 107.392 123.986 PRESSAVG: 873000 -3.86247 6.36519 -19.4052 6.3652 -0.578459 -8.58186 -19.4053 -8.58186 3.75996 GPRESSAVG: 873000 -3.65695 6.08362 -19.1527 6.84115 -0.409814 -8.52649 -19.4639 -8.22048 3.5374 TIMING: 873000 CPU: 2273.75, 0.00259176/step Wall: 2273.75, 0.00259176/step, 6.57084 hours remaining, 203.800781 MB of memory in use. ENERGY: 873000 627.1002 1879.1904 1810.6796 117.6339 -212377.0845 17960.9419 0.0000 0.0000 34602.4368 -155379.1016 299.5560 -189981.5384 -155283.3561 299.5317 -13.1491 21.7611 560410.1747 -0.2270 -0.1765 PRESSURE: 874000 286.226 -80.7524 217.108 -80.7523 175.95 -11.6528 217.107 -11.653 98.1794 GPRESSURE: 874000 293.814 -9.88318 260.104 -117.775 187.401 -41.2077 183.402 -5.54497 191.591 PRESSAVG: 874000 9.09531 -25.6085 3.94849 -25.6085 24.3892 -2.74062 3.94849 -2.74064 -32.1897 GPRESSAVG: 874000 8.87573 -25.0375 3.58244 -25.8689 24.0142 -2.72931 3.78695 -2.28853 -31.7172 TIMING: 874000 CPU: 2276.32, 0.00257322/step Wall: 2276.32, 0.00257322/step, 6.52311 hours remaining, 203.800781 MB of memory in use. ENERGY: 874000 611.7242 1884.2953 1849.6860 99.3433 -213059.2647 18511.0670 0.0000 0.0000 34510.7609 -155592.3880 298.7623 -190103.1489 -155493.9183 299.4846 186.7851 224.2686 561816.1046 0.4316 0.3909 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 875000 WRITING COORDINATES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART COORDINATES PRESSURE: 875000 -142.004 56.093 -10.0507 56.0938 -137.396 -80.6691 -10.0503 -80.6692 174.838 GPRESSURE: 875000 -86.4898 51.7672 -50.7078 37.5388 -143.324 -44.8265 34.8396 -57.6006 220.437 PRESSAVG: 875000 17.9178 -5.32851 -11.2317 -5.32851 5.33907 -4.31869 -11.2317 -4.31864 -11.0473 GPRESSAVG: 875000 17.8133 -5.3998 -11.597 -5.38672 5.57569 -4.80807 -10.7504 -4.30946 -11.4715 TIMING: 875000 CPU: 2278.9, 0.00258272/step Wall: 2278.9, 0.00258272/step, 6.54647 hours remaining, 203.800781 MB of memory in use. ENERGY: 875000 635.5415 1874.2872 1853.2347 114.8444 -212480.5526 17951.7991 0.0000 0.0000 34555.5154 -155495.3302 299.1498 -190050.8456 -155402.4444 299.3441 -34.8541 -3.1255 562459.7760 4.0698 3.9725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 875000 WRITING VELOCITIES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 876000 45.4948 76.8808 28.065 76.8802 -122.074 15.4146 28.065 15.414 -143.493 GPRESSURE: 876000 97.1078 27.8627 89.4997 150.796 -97.4196 -13.1436 -112.132 146.868 -119.847 PRESSAVG: 876000 34.0804 -31.4536 9.25589 -31.4536 -10.8546 14.0085 9.25588 14.0085 3.6809 GPRESSAVG: 876000 33.9734 -31.5897 9.74904 -31.4572 -10.9705 14.676 8.4751 13.5638 3.92982 TIMING: 876000 CPU: 2281.48, 0.00258248/step Wall: 2281.48, 0.00258248/step, 6.54515 hours remaining, 203.800781 MB of memory in use. ENERGY: 876000 635.4260 1845.2133 1854.1280 108.7074 -212792.6124 18248.4546 0.0000 0.0000 34632.8965 -155467.7866 299.8196 -190100.6832 -155371.4791 300.4472 -73.3573 -40.0530 563575.3610 8.9689 8.9776 LDB: ============= START OF LOAD BALANCING ============== 2285.51 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2285.51 LDB: =============== DONE WITH MIGRATION ================ 2285.51 LDB: ============= START OF LOAD BALANCING ============== 2285.77 LDB: Largest compute 5796 load 0.024240 is 20.3% of average load 0.119428 LDB: Average compute 0.001357 is 1.1% of average load 0.119428 LDB: TIME 2285.77 LOAD: AVG 0.119428 MAX 0.172153 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.566 MB LDB: TIME 2285.77 LOAD: AVG 0.119428 MAX 0.172153 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.641 MB LDB: TIME 2285.77 LOAD: AVG 0.119428 MAX 0.172153 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.641 MB LDB: ============== END OF LOAD BALANCING =============== 2285.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2285.78 PRESSURE: 877000 -24.0704 18.8796 -57.8335 18.8794 128.842 55.4419 -57.8331 55.4404 64.5812 GPRESSURE: 877000 -2.31109 55.8597 -93.7301 -10.1973 185.07 3.5101 -55.1747 80.5249 86.6093 PRESSAVG: 877000 -5.20659 15.9267 21.1858 15.9267 -1.44798 2.76924 21.1858 2.76924 -0.321842 GPRESSAVG: 877000 -5.16871 15.6705 21.3055 16.0941 -1.36439 2.41745 21.1363 3.27232 -0.374978 TIMING: 877000 CPU: 2284.08, 0.0025933/step Wall: 2284.08, 0.0025933/step, 6.57185 hours remaining, 205.082031 MB of memory in use. ENERGY: 877000 646.1270 1878.5733 1842.6914 111.5085 -213214.3118 18288.0580 0.0000 0.0000 34576.4209 -155870.9326 299.3307 -190447.3536 -155779.9702 299.5922 56.4508 89.7895 561726.2690 -2.3255 -2.3027 PRESSURE: 878000 -107.468 78.7866 -4.46559 78.7879 100.519 41.2643 -4.46634 41.2632 74.8262 GPRESSURE: 878000 -129.712 139.692 8.81555 18.2769 156.298 -51.3663 -53.5944 186.509 136.075 PRESSAVG: 878000 -71.9775 7.4388 20.8698 7.4388 27.3339 17.5832 20.8698 17.5832 42.2662 GPRESSAVG: 878000 -71.4863 7.92864 20.9269 7.23973 27.1961 17.7053 20.9983 17.579 42.2603 TIMING: 878000 CPU: 2286.66, 0.00257755/step Wall: 2286.66, 0.00257755/step, 6.53121 hours remaining, 205.082031 MB of memory in use. ENERGY: 878000 632.0657 1891.6328 1843.6096 106.2539 -213442.0299 18328.1614 0.0000 0.0000 34715.9520 -155924.3546 300.5387 -190640.3065 -155827.6723 298.6134 22.6257 54.2202 563277.8491 -0.7924 -0.6766 PRESSURE: 879000 -8.03824 9.82629 9.82755 9.82566 -166.63 103.943 9.82688 103.944 -326.055 GPRESSURE: 879000 32.3811 -8.72033 -119.375 -24.7713 -156.313 41.2026 73.3362 123.986 -288.439 PRESSAVG: 879000 5.13998 -1.91885 -26.0205 -1.91881 2.03766 -6.08186 -26.0205 -6.08184 -17.6858 GPRESSAVG: 879000 5.28929 -1.73834 -26.5867 -2.05583 2.01882 -5.66117 -25.7558 -6.4167 -17.5983 TIMING: 879000 CPU: 2289.23, 0.00257069/step Wall: 2289.23, 0.00257069/step, 6.51314 hours remaining, 205.082031 MB of memory in use. ENERGY: 879000 631.1178 1906.8390 1819.4299 106.6164 -212759.5638 17952.0807 0.0000 0.0000 34346.3144 -155997.1656 297.3387 -190343.4800 -155906.5199 298.7201 -166.9078 -137.4568 563308.0148 -3.5027 -3.4300 PRESSURE: 880000 -11.4619 -302.181 -165.696 -302.181 -33.485 44.9682 -165.695 44.9687 100.268 GPRESSURE: 880000 -15.787 -289.369 -136.257 -359.512 43.1622 28.6965 -163.899 25.3892 111.289 PRESSAVG: 880000 2.99014 -6.7748 12.061 -6.77481 12.9264 -12.2083 12.061 -12.2084 -10.3205 GPRESSAVG: 880000 3.05757 -7.09206 12.1117 -6.49464 12.8243 -12.5468 11.3638 -12.1963 -10.3411 TIMING: 880000 CPU: 2291.79, 0.00256784/step Wall: 2291.79, 0.00256784/step, 6.5052 hours remaining, 205.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880000 615.9334 1894.7328 1826.0592 116.7324 -213439.6824 18570.5787 0.0000 0.0000 34538.3271 -155877.3189 299.0010 -190415.6461 -155778.5104 298.4086 18.4405 46.2215 561010.2520 1.8654 1.8469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 880000 WRITING COORDINATES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2295.89 LDB: ============== END OF LOAD BALANCING =============== 2295.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2295.89 LDB: ============= START OF LOAD BALANCING ============== 2296.15 LDB: Largest compute 5796 load 0.023785 is 19.9% of average load 0.119467 LDB: Average compute 0.001361 is 1.1% of average load 0.119467 LDB: TIME 2296.15 LOAD: AVG 0.119467 MAX 0.169691 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.074 MB LDB: TIME 2296.15 LOAD: AVG 0.119467 MAX 0.169691 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.074 MB LDB: TIME 2296.15 LOAD: AVG 0.119467 MAX 0.169691 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.074 MB LDB: ============== END OF LOAD BALANCING =============== 2296.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2296.16 PRESSURE: 881000 -185.804 -24.2076 57.8682 -24.2073 -310.639 -82.648 57.8681 -82.6458 -248.168 GPRESSURE: 881000 -166.324 30.9472 86.3995 -110.79 -229.408 -102.699 91.8009 -133.381 -246.153 PRESSAVG: 881000 -16.9229 2.7173 7.08731 2.71729 -13.5573 -20.7836 7.08728 -20.7836 17.5875 GPRESSAVG: 881000 -17.0332 2.929 7.11921 2.84161 -13.208 -20.5385 7.85872 -21.2271 17.148 TIMING: 881000 CPU: 2294.45, 0.00265202/step Wall: 2294.45, 0.00265202/step, 6.71771 hours remaining, 203.531250 MB of memory in use. ENERGY: 881000 680.5899 1865.2552 1836.2879 107.7445 -212494.7763 17940.7338 0.0000 0.0000 34256.8844 -155807.2807 296.5645 -190064.1651 -155709.4133 299.5436 -248.2036 -213.9618 565052.5239 -4.2976 -4.3644 PRESSURE: 882000 -303.656 -99.551 154.718 -99.5523 -74.5543 -230.744 154.718 -230.743 59.9149 GPRESSURE: 882000 -176.188 -128.856 222.925 -105.911 -66.9998 -196.377 105.192 -198.028 39.5042 PRESSAVG: 882000 9.37508 13.0753 26.0071 13.0753 -13.3708 -7.18362 26.0072 -7.18364 -5.02228 GPRESSAVG: 882000 9.62196 12.9182 26.2865 12.7873 -14.0219 -7.24464 26.0288 -6.98914 -4.95297 TIMING: 882000 CPU: 2297.02, 0.0025707/step Wall: 2297.02, 0.0025707/step, 6.51102 hours remaining, 203.531250 MB of memory in use. ENERGY: 882000 622.6412 1899.2964 1848.5910 101.9096 -212821.4422 18025.1947 0.0000 0.0000 34539.3842 -155784.4251 299.0101 -190323.8093 -155684.5317 298.8066 -106.0986 -67.8944 562591.1522 -3.0060 -3.1176 PRESSURE: 883000 128.294 -101.384 -13.2923 -101.384 -189.063 -80.8982 -13.2918 -80.8989 172.751 GPRESSURE: 883000 158.925 -166.013 61.1735 -63.3841 -192.746 -75.401 11.5875 -63.7842 227.297 PRESSAVG: 883000 13.2564 17.4287 10.4908 17.4286 -25.78 -12.639 10.4908 -12.639 9.18179 GPRESSAVG: 883000 13.1392 17.5624 10.1327 17.3602 -25.8239 -13.0056 10.2073 -12.5314 9.3022 TIMING: 883000 CPU: 2299.59, 0.00257561/step Wall: 2299.59, 0.00257561/step, 6.52274 hours remaining, 203.531250 MB of memory in use. ENERGY: 883000 652.4957 1846.1959 1857.3682 115.8444 -212795.9745 18213.7846 0.0000 0.0000 34654.8315 -155455.4543 300.0095 -190110.2858 -155353.7659 299.4640 37.3270 64.4916 563078.4322 -1.1139 -1.1275 PRESSURE: 884000 -271.837 38.5018 -115.435 38.502 -114.134 68.3014 -115.433 68.3001 -278.911 GPRESSURE: 884000 -239.084 -4.97416 -24.6649 43.1605 -89.3718 100.789 -130.992 6.72257 -244.863 PRESSAVG: 884000 4.25196 -5.2742 -4.36222 -5.27423 4.9208 24.815 -4.36223 24.815 0.773797 GPRESSAVG: 884000 4.39282 -5.31293 -4.32375 -5.90234 4.8121 24.5759 -4.33376 24.7478 0.775838 TIMING: 884000 CPU: 2302.16, 0.00257253/step Wall: 2302.16, 0.00257253/step, 6.51422 hours remaining, 203.531250 MB of memory in use. ENERGY: 884000 619.1077 1848.1813 1830.2854 112.9084 -212036.4890 17610.0722 0.0000 0.0000 34496.4320 -155519.5020 298.6383 -190015.9340 -155422.9169 299.9537 -221.6272 -191.1060 562655.0055 3.3155 3.3269 LDB: ============= START OF LOAD BALANCING ============== 2306.19 LDB: ============== END OF LOAD BALANCING =============== 2306.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2306.19 LDB: ============= START OF LOAD BALANCING ============== 2306.45 LDB: Largest compute 5796 load 0.023459 is 19.7% of average load 0.119350 LDB: Average compute 0.001360 is 1.1% of average load 0.119350 LDB: TIME 2306.45 LOAD: AVG 0.11935 MAX 0.171439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.289 MB LDB: TIME 2306.45 LOAD: AVG 0.11935 MAX 0.171439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.312 MB LDB: TIME 2306.45 LOAD: AVG 0.11935 MAX 0.171439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.312 MB LDB: ============== END OF LOAD BALANCING =============== 2306.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2306.46 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 885000 WRITING COORDINATES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 885000 -168.636 40.6782 -5.0087 40.6781 -132.117 32.3805 -5.0089 32.3812 -235.702 GPRESSURE: 885000 -103.302 64.829 -23.8733 18.7402 -146.704 12.7325 24.0043 1.25088 -189.323 PRESSAVG: 885000 18.1903 16.0857 31.1964 16.0857 -29.6804 -11.5572 31.1964 -11.5573 7.80815 GPRESSAVG: 885000 18.1945 15.9514 30.5579 16.741 -29.4446 -10.9048 31.3356 -11.8783 7.55961 TIMING: 885000 CPU: 2304.81, 0.00264194/step Wall: 2304.81, 0.00264194/step, 6.68924 hours remaining, 205.394531 MB of memory in use. ENERGY: 885000 648.7222 1905.3090 1828.3296 102.0391 -213004.7637 18151.9205 0.0000 0.0000 34557.5269 -155810.9163 299.1672 -190368.4432 -155718.6893 299.3485 -178.8181 -146.4428 563956.0345 -1.2273 -1.2301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 885000 PRESSURE: 886000 -15.1524 -9.3563 -72.4164 -9.35644 -55.5266 -5.00091 -72.4175 -5.00192 122.044 GPRESSURE: 886000 -7.42857 3.99682 -174.538 9.90116 16.1918 -54.691 -39.6862 42.635 148.003 PRESSAVG: 886000 21.836 8.91459 -9.49452 8.91461 -22.3076 17.4416 -9.4945 17.4416 1.39529 GPRESSAVG: 886000 21.6832 8.92684 -8.79658 8.85067 -22.3173 17.3894 -9.51524 17.631 1.6015 TIMING: 886000 CPU: 2307.38, 0.00257469/step Wall: 2307.38, 0.00257469/step, 6.51825 hours remaining, 205.394531 MB of memory in use. ENERGY: 886000 663.4238 1913.6618 1844.7254 105.0391 -213048.8913 18170.6251 0.0000 0.0000 34461.1150 -155890.3012 298.3325 -190351.4162 -155802.2364 298.9611 17.1215 52.2553 562360.2808 0.3079 0.3225 PRESSURE: 887000 7.20702 -7.17997 15.2455 -7.1794 235.417 58.7748 15.2448 58.7749 -226.402 GPRESSURE: 887000 71.9309 -0.168258 24.9854 -28.1494 192.194 100.441 -0.697273 -33.3759 -141.461 PRESSAVG: 887000 -15.5151 5.23672 31.7069 5.23668 13.7862 2.18796 31.707 2.18798 -4.61551 GPRESSAVG: 887000 -15.3807 5.08573 31.7626 5.11595 13.5292 2.03974 31.2305 2.30672 -4.36046 TIMING: 887000 CPU: 2309.95, 0.00257112/step Wall: 2309.95, 0.00257112/step, 6.5085 hours remaining, 205.394531 MB of memory in use. ENERGY: 887000 611.1396 1843.8887 1824.0128 100.9925 -213177.1310 18260.4086 0.0000 0.0000 34355.6892 -156180.9996 297.4198 -190536.6888 -156084.0372 298.4032 5.4072 40.8880 561867.1535 -2.1148 -2.0706 PRESSURE: 888000 -58.4767 -56.727 6.36352 -56.7277 73.8471 -77.903 6.36509 -77.9036 -18.0167 GPRESSURE: 888000 -23.5868 -44.812 -6.58824 -20.642 75.8761 -48.5595 -33.5588 -108.184 41.081 PRESSAVG: 888000 -12.1324 -19.0797 30.3229 -19.0797 -22.3782 -40.7654 30.3229 -40.7654 31.4211 GPRESSAVG: 888000 -12.1978 -18.8701 29.8886 -18.9356 -22.276 -40.357 30.8304 -41.1805 31.1701 TIMING: 888000 CPU: 2312.53, 0.00257527/step Wall: 2312.53, 0.00257527/step, 6.51831 hours remaining, 205.394531 MB of memory in use. ENERGY: 888000 646.0770 1849.8455 1834.7027 108.1616 -212978.6981 18057.2320 0.0000 0.0000 34448.2171 -156034.4622 298.2209 -190482.6793 -155943.5780 297.8540 -0.8821 31.1235 560812.2472 -1.0298 -1.1012 LDB: ============= START OF LOAD BALANCING ============== 2316.55 LDB: ============== END OF LOAD BALANCING =============== 2316.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2316.55 LDB: ============= START OF LOAD BALANCING ============== 2316.81 LDB: Largest compute 5797 load 0.023737 is 19.9% of average load 0.119457 LDB: Average compute 0.001358 is 1.1% of average load 0.119457 LDB: TIME 2316.81 LOAD: AVG 0.119457 MAX 0.173047 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.75 MB LDB: TIME 2316.81 LOAD: AVG 0.119457 MAX 0.173047 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: TIME 2316.81 LOAD: AVG 0.119457 MAX 0.173047 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: ============== END OF LOAD BALANCING =============== 2316.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2316.82 PRESSURE: 889000 137.406 2.40543 77.5468 2.40347 -349.989 -69.6694 77.547 -69.6699 -451.916 GPRESSURE: 889000 117.813 48.3832 109.015 2.15965 -287.396 -130.598 -10.4928 4.32345 -394.248 PRESSAVG: 889000 -9.24515 3.27902 2.98996 3.27896 18.148 -9.35872 2.98998 -9.35868 5.23154 GPRESSAVG: 889000 -9.30793 3.03939 3.08432 3.36513 18.0636 -10.347 2.76085 -8.81976 5.28102 TIMING: 889000 CPU: 2315.12, 0.00259442/step Wall: 2315.12, 0.00259442/step, 6.56605 hours remaining, 204.941406 MB of memory in use. ENERGY: 889000 634.1566 1871.4550 1863.6059 106.4237 -212586.7489 17743.9290 0.0000 0.0000 34608.3390 -155758.8397 299.6071 -190367.1787 -155660.2799 299.0765 -221.5000 -187.9436 561601.0030 4.7115 4.6789 PRESSURE: 890000 -24.6668 116.464 1.08782 116.465 -179.395 -163.038 1.08765 -163.039 -47.2654 GPRESSURE: 890000 -2.02426 67.6452 -27.2762 118.968 -118.321 -169.758 38.9615 -165.126 -37.6442 PRESSAVG: 890000 28.1667 4.32205 -29.9862 4.32206 -8.86606 27.6877 -29.9862 27.6877 -12.3004 GPRESSAVG: 890000 28.1076 4.72723 -30.4058 3.94448 -8.41774 28.1454 -29.5205 27.5986 -12.5381 TIMING: 890000 CPU: 2317.69, 0.00256938/step Wall: 2317.69, 0.00256938/step, 6.50196 hours remaining, 204.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890000 621.9594 1921.2868 1825.5908 111.5240 -212902.5403 18046.7752 0.0000 0.0000 34463.5932 -155911.8109 298.3540 -190375.4041 -155819.3206 299.4254 -83.7758 -52.6632 561814.5151 2.3334 2.3839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 890000 WRITING COORDINATES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 891000 -41.235 2.58998 -127.628 2.58851 178.174 49.7897 -127.627 49.7895 -44.0273 GPRESSURE: 891000 0.960015 -9.06493 -47.2594 12.197 211.408 5.36039 -147.148 49.6928 -25.7207 PRESSAVG: 891000 0.206679 -1.06992 -25.2766 -1.06991 29.1292 -4.53844 -25.2766 -4.53848 -24.5526 GPRESSAVG: 891000 0.338525 -1.42729 -24.5607 -0.799951 28.8958 -4.32514 -25.818 -5.07366 -24.4158 TIMING: 891000 CPU: 2320.28, 0.00259131/step Wall: 2320.28, 0.00259131/step, 6.55673 hours remaining, 204.941406 MB of memory in use. ENERGY: 891000 651.5898 1899.7555 1808.0448 116.5253 -213672.0959 18485.1916 0.0000 0.0000 34480.0470 -156230.9418 298.4964 -190710.9889 -156139.2489 298.6987 30.9705 62.2157 562669.7218 1.5944 1.6062 PRESSURE: 892000 -383.066 -47.4615 -35.7191 -47.4622 -51.9531 116.507 -35.7194 116.508 -82.9265 GPRESSURE: 892000 -314.397 -105.279 -58.2315 -104.367 -46.9558 44.7064 -7.47188 177.948 -64.1118 PRESSAVG: 892000 -23.6678 16.9821 3.95563 16.982 37.7823 7.00208 3.95561 7.00212 -20.1046 GPRESSAVG: 892000 -23.9277 16.9386 3.70866 16.7373 37.7259 7.22598 4.08499 7.58472 -19.8821 TIMING: 892000 CPU: 2322.85, 0.00257051/step Wall: 2322.85, 0.00257051/step, 6.50339 hours remaining, 204.941406 MB of memory in use. ENERGY: 892000 624.7535 1921.4889 1858.8487 103.8461 -212991.6633 17773.5731 0.0000 0.0000 34326.1301 -156383.0230 297.1639 -190709.1530 -156286.0727 297.5260 -172.6484 -141.8215 561190.0056 -1.9967 -2.0280 LDB: ============= START OF LOAD BALANCING ============== 2326.87 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2326.87 LDB: =============== DONE WITH MIGRATION ================ 2326.88 LDB: ============= START OF LOAD BALANCING ============== 2327.13 LDB: Largest compute 5796 load 0.024689 is 20.7% of average load 0.119416 LDB: Average compute 0.001366 is 1.1% of average load 0.119416 LDB: TIME 2327.14 LOAD: AVG 0.119416 MAX 0.172422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.512 MB LDB: TIME 2327.14 LOAD: AVG 0.119416 MAX 0.172422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: TIME 2327.14 LOAD: AVG 0.119416 MAX 0.172422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: ============== END OF LOAD BALANCING =============== 2327.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2327.14 PRESSURE: 893000 35.2049 9.45148 -104.956 9.45106 -127.547 -61.131 -104.957 -61.1307 -224.819 GPRESSURE: 893000 54.1493 5.52974 41.8807 36.86 -91.2584 -118.656 -181.851 -20.1374 -192.488 PRESSAVG: 893000 -23.996 13.6304 -13.1342 13.6305 46.5659 -10.1138 -13.1342 -10.1138 -14.5815 GPRESSAVG: 893000 -23.7434 13.8381 -13.0361 13.5321 46.5096 -10.4671 -13.0672 -10.2105 -14.7014 TIMING: 893000 CPU: 2325.44, 0.00258294/step Wall: 2325.44, 0.00258294/step, 6.53411 hours remaining, 204.625000 MB of memory in use. ENERGY: 893000 644.9055 1893.0842 1849.8509 104.3612 -212782.1343 17944.3081 0.0000 0.0000 34505.6220 -155840.0023 298.7178 -190345.6244 -155745.3249 298.1276 -105.7207 -76.5325 562910.1418 2.6628 2.6882 PRESSURE: 894000 70.2662 -81.9829 -94.7994 -81.9824 186.366 19.9698 -94.7987 19.9683 -17.7965 GPRESSURE: 894000 144.5 -151.111 -151.559 -43.2544 200.481 33.9172 -139.847 77.7608 2.78656 PRESSAVG: 894000 -14.7531 6.20068 -12.6882 6.20065 24.7505 -6.22677 -12.6881 -6.22682 0.779097 GPRESSAVG: 894000 -15.29 6.43842 -12.8995 5.92525 25.0066 -5.98896 -12.9335 -6.25514 1.09384 TIMING: 894000 CPU: 2328.01, 0.00257342/step Wall: 2328.01, 0.00257342/step, 6.50933 hours remaining, 204.625000 MB of memory in use. ENERGY: 894000 619.5080 1883.2364 1820.3495 110.2517 -212930.6882 18274.2864 0.0000 0.0000 34563.9512 -155659.1051 299.2228 -190223.0562 -155567.1798 299.4096 79.6120 115.9225 562642.9065 3.5922 3.6035 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 895000 WRITING COORDINATES TO RESTART FILE AT STEP 895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 895000 -155.377 -93.6169 -2.15725 -93.6161 -170.185 -131.936 -2.15599 -131.936 -109.121 GPRESSURE: 895000 -157.536 -92.7553 18.5077 -146.343 -106.458 -133.29 0.79202 -228.73 -81.2875 PRESSAVG: 895000 16.0563 -20.893 3.80564 -20.893 2.78507 2.79528 3.80565 2.79525 -21.0833 GPRESSAVG: 895000 16.3435 -21.039 3.6388 -20.7276 2.78999 2.37884 4.06187 2.77488 -21.2383 TIMING: 895000 CPU: 2330.64, 0.00262876/step Wall: 2330.64, 0.00262876/step, 6.64857 hours remaining, 204.625000 MB of memory in use. ENERGY: 895000 623.2883 1854.1159 1849.8296 108.1830 -212340.8256 17882.7732 0.0000 0.0000 34847.7210 -155174.9146 301.6794 -190022.6356 -155074.7658 299.6856 -144.8943 -115.0938 562538.1630 -0.7473 -0.7016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 895000 PRESSURE: 896000 -147.224 58.8416 101.916 58.842 -415.427 169.475 101.917 169.475 -72.3725 GPRESSURE: 896000 -146.081 108.151 164.091 -8.17614 -382.871 177.592 28.203 151.954 -22.2648 PRESSAVG: 896000 -2.04709 -5.97629 23.3672 -5.9763 -10.467 45.4259 23.3672 45.4259 8.66073 GPRESSAVG: 896000 -2.13857 -5.66315 23.5872 -5.79672 -10.287 45.7271 23.3743 45.696 8.71635 TIMING: 896000 CPU: 2333.21, 0.00257482/step Wall: 2333.21, 0.00257482/step, 6.51142 hours remaining, 204.625000 MB of memory in use. ENERGY: 896000 681.9902 1870.1535 1855.7874 102.5946 -212588.3845 17820.6547 0.0000 0.0000 34638.3937 -155618.8104 299.8672 -190257.2041 -155524.8916 300.9126 -211.6744 -183.7388 562279.8910 -1.2845 -1.2364 LDB: ============= START OF LOAD BALANCING ============== 2337.24 LDB: ============== END OF LOAD BALANCING =============== 2337.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2337.24 LDB: ============= START OF LOAD BALANCING ============== 2337.5 LDB: Largest compute 5796 load 0.023665 is 19.8% of average load 0.119422 LDB: Average compute 0.001367 is 1.1% of average load 0.119422 LDB: TIME 2337.5 LOAD: AVG 0.119422 MAX 0.174944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.047 MB LDB: TIME 2337.51 LOAD: AVG 0.119422 MAX 0.174944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.047 MB LDB: TIME 2337.51 LOAD: AVG 0.119422 MAX 0.174944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2337.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2337.51 PRESSURE: 897000 -29.56 34.2465 117.566 34.2451 99.2869 -170.651 117.567 -170.65 213.341 GPRESSURE: 897000 -18.6714 -17.8493 165.603 -13.516 123.488 -85.8053 79.9525 -180.933 257.187 PRESSAVG: 897000 21.6396 8.8883 -1.42016 8.88828 -6.86436 -9.43064 -1.42017 -9.4307 -21.6369 GPRESSAVG: 897000 21.7044 8.42442 -1.33988 8.91925 -6.86161 -9.37798 -1.60205 -9.58366 -21.3974 TIMING: 897000 CPU: 2335.81, 0.0025947/step Wall: 2335.81, 0.0025947/step, 6.56098 hours remaining, 203.679688 MB of memory in use. ENERGY: 897000 619.6699 1876.8353 1807.0700 98.0032 -213171.6687 18527.8069 0.0000 0.0000 34454.8969 -155787.3865 298.2787 -190242.2834 -155695.8127 298.4534 94.3559 120.6676 563045.7672 -2.2872 -2.1849 PRESSURE: 898000 184.66 34.338 270.603 34.3371 64.3365 213.067 270.602 213.068 122.488 GPRESSURE: 898000 200.181 -55.801 278.551 32.3851 60.174 162.827 293.517 126.726 209.747 PRESSAVG: 898000 39.2026 8.045 -4.20864 8.04501 -11.454 -8.1857 -4.20864 -8.18574 -12.5402 GPRESSAVG: 898000 39.3119 8.02017 -4.31384 7.84943 -11.2798 -7.8287 -4.07988 -8.21003 -12.6805 TIMING: 898000 CPU: 2338.39, 0.00257974/step Wall: 2338.39, 0.00257974/step, 6.52244 hours remaining, 203.882812 MB of memory in use. ENERGY: 898000 654.4961 1886.1244 1812.3530 105.6413 -213050.9096 18229.1624 0.0000 0.0000 34529.4998 -155833.6325 298.9245 -190363.1324 -155743.2487 299.1404 123.8281 156.7008 560099.6673 5.0695 5.1172 PRESSURE: 899000 45.598 -42.2107 -95.3319 -42.2105 -109.742 0.37953 -95.3324 0.381495 -175.058 GPRESSURE: 899000 127.585 -11.3405 -38.9303 -10.8236 -84.4752 -23.75 -138.122 28.1754 -181.402 PRESSAVG: 899000 11.0706 -2.79432 25.7764 -2.79431 15.7706 -53.9129 25.7764 -53.9129 -8.22076 GPRESSAVG: 899000 11.2384 -2.25089 25.8636 -2.79087 15.3732 -54.4098 25.8023 -53.5399 -8.22054 TIMING: 899000 CPU: 2340.97, 0.00258095/step Wall: 2340.97, 0.00258095/step, 6.52479 hours remaining, 203.882812 MB of memory in use. ENERGY: 899000 665.9585 1877.0665 1851.2204 116.7034 -212664.8583 18100.8807 0.0000 0.0000 34654.7609 -155398.2678 300.0089 -190053.0287 -155303.8312 298.9946 -79.7341 -46.0977 563069.1110 6.2068 6.1304 PRESSURE: 900000 -250.034 101.742 6.05892 101.741 -333.548 -59.8462 6.05924 -59.8459 -115.319 GPRESSURE: 900000 -261.912 55.3908 47.8354 137.04 -264.885 -50.3248 -63.6571 10.0271 -78.1537 PRESSAVG: 900000 -8.37765 -1.59243 12.6555 -1.59247 54.6105 -32.1502 12.6555 -32.1501 -18.07 GPRESSAVG: 900000 -8.59454 -1.67706 12.1465 -1.99733 54.6863 -32.14 12.4282 -32.6996 -17.7813 TIMING: 900000 CPU: 2343.55, 0.0025776/step Wall: 2343.55, 0.0025776/step, 6.5156 hours remaining, 203.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900000 641.5793 1884.3629 1844.1497 104.2910 -212595.0250 17922.6701 0.0000 0.0000 34606.8299 -155591.1420 299.5940 -190197.9720 -155498.8027 300.0397 -232.9669 -201.6502 563399.4644 9.3876 9.4368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900000 WRITING VELOCITIES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 900000 WRITING COORDINATES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 2347.59 LDB: ============== END OF LOAD BALANCING =============== 2347.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2347.59 LDB: ============= START OF LOAD BALANCING ============== 2347.85 LDB: Largest compute 5796 load 0.023648 is 19.8% of average load 0.119321 LDB: Average compute 0.001369 is 1.1% of average load 0.119321 LDB: TIME 2347.85 LOAD: AVG 0.119321 MAX 0.176446 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.473 MB LDB: TIME 2347.85 LOAD: AVG 0.119321 MAX 0.176446 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.676 MB LDB: TIME 2347.85 LOAD: AVG 0.119321 MAX 0.176446 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2347.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2347.86 PRESSURE: 901000 -122.995 11.6743 146.108 11.6745 -157.785 134.888 146.107 134.887 -67.4723 GPRESSURE: 901000 -55.0149 90.8086 124.261 11.1978 -200.913 161.624 245.156 43.0216 19.805 PRESSAVG: 901000 -27.0499 1.50763 7.91903 1.50769 -26.2002 -11.3694 7.91899 -11.3694 48.6639 GPRESSAVG: 901000 -26.9811 1.65378 8.10916 1.44555 -25.9285 -11.5176 8.20202 -11.2204 48.4543 TIMING: 901000 CPU: 2346.16, 0.00261748/step Wall: 2346.16, 0.00261748/step, 6.61569 hours remaining, 205.027344 MB of memory in use. ENERGY: 901000 667.4417 1904.9791 1811.2400 103.8439 -212824.1720 18136.5524 0.0000 0.0000 34406.3075 -155793.8075 297.8580 -190200.1150 -155704.9254 298.8705 -116.0841 -78.7075 561428.0695 -1.5287 -1.4851 PRESSURE: 902000 109.508 114.989 -24.8214 114.989 -86.5909 56.5529 -24.8222 56.5534 123.862 GPRESSURE: 902000 172.789 95.9127 -72.9991 125.932 -19.3824 106.339 -49.1101 57.6554 93.6415 PRESSAVG: 902000 -52.9469 7.98945 -4.3062 7.98945 15.4298 35.1396 -4.30622 35.1397 28.7582 GPRESSAVG: 902000 -52.9621 7.62963 -4.57538 8.82892 15.2529 35.118 -4.15154 35.0075 29.0957 TIMING: 902000 CPU: 2348.74, 0.00257392/step Wall: 2348.74, 0.00257392/step, 6.50487 hours remaining, 205.230469 MB of memory in use. ENERGY: 902000 636.3783 1898.4739 1818.6903 109.6174 -212876.4725 18183.1023 0.0000 0.0000 34382.9238 -155847.2864 297.6556 -190230.2102 -155762.4861 299.6898 48.9263 82.3495 560426.9560 -2.9196 -2.8712 PRESSURE: 903000 -371.541 276.611 -112.22 276.611 -189.841 -177.822 -112.22 -177.822 -228.787 GPRESSURE: 903000 -304.533 293.657 -78.7385 274.819 -177.569 -82.5267 -139.96 -275.229 -203.463 PRESSAVG: 903000 9.68973 9.00409 -19.1404 9.00408 14.3526 -0.447245 -19.1404 -0.447241 -3.38317 GPRESSAVG: 903000 9.66405 9.11958 -18.7761 8.70437 14.3247 -0.234569 -19.5168 -0.270933 -3.3801 TIMING: 903000 CPU: 2351.31, 0.00257684/step Wall: 2351.31, 0.00257684/step, 6.51154 hours remaining, 205.230469 MB of memory in use. ENERGY: 903000 681.9290 1873.1792 1836.8957 93.6901 -212552.0513 17807.3931 0.0000 0.0000 34280.6788 -155978.2854 296.7705 -190258.9642 -155877.3351 298.4007 -263.3897 -228.5216 562236.0270 6.8864 6.8695 PRESSURE: 904000 -223.875 -68.6424 1.06215 -68.6418 83.5577 -135.512 1.06275 -135.511 188.295 GPRESSURE: 904000 -103.798 -66.8505 25.413 -22.3442 83.8973 -160.601 -6.85302 -99.2704 161.412 PRESSAVG: 904000 10.2487 -2.24976 8.82215 -2.24977 2.34776 4.1185 8.82213 4.11851 2.91158 GPRESSAVG: 904000 10.1753 -2.41402 8.46371 -2.1727 2.34249 4.04785 9.15262 4.20308 2.87315 TIMING: 904000 CPU: 2353.89, 0.00257858/step Wall: 2353.89, 0.00257858/step, 6.51521 hours remaining, 205.230469 MB of memory in use. ENERGY: 904000 666.5496 1921.6612 1838.8093 109.2286 -213231.1738 18313.8434 0.0000 0.0000 34491.1501 -155889.9317 298.5925 -190381.0818 -155793.0856 299.2772 15.9925 47.1703 560849.5347 5.1693 5.1303 LDB: ============= START OF LOAD BALANCING ============== 2357.92 LDB: ============== END OF LOAD BALANCING =============== 2357.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2357.92 LDB: ============= START OF LOAD BALANCING ============== 2358.18 LDB: Largest compute 5796 load 0.024274 is 20.3% of average load 0.119419 LDB: Average compute 0.001371 is 1.1% of average load 0.119419 LDB: TIME 2358.18 LOAD: AVG 0.119419 MAX 0.175281 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.312 MB LDB: TIME 2358.18 LOAD: AVG 0.119419 MAX 0.175281 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.336 MB LDB: TIME 2358.18 LOAD: AVG 0.119419 MAX 0.175281 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.336 MB LDB: ============== END OF LOAD BALANCING =============== 2358.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2358.19 PRESSURE: 905000 16.7838 71.1216 -13.2965 71.1218 -241.366 54.4349 -13.2956 54.4341 -122.974 GPRESSURE: 905000 37.2015 -30.5904 28.8454 70.4743 -209.645 77.6217 18.0184 152.689 -84.1921 PRESSAVG: 905000 -8.59871 -10.4536 -12.5292 -10.4536 -2.77216 -19.7867 -12.5292 -19.7868 14.6946 GPRESSAVG: 905000 -8.46175 -10.4159 -11.8664 -10.7258 -2.8087 -19.7239 -12.4116 -20.1409 14.4786 TIMING: 905000 CPU: 2356.49, 0.00259205/step Wall: 2356.49, 0.00259205/step, 6.54854 hours remaining, 206.371094 MB of memory in use. ENERGY: 905000 659.3914 1914.2407 1837.3601 98.4958 -212907.2171 17931.1196 0.0000 0.0000 34356.2906 -156110.3189 297.4250 -190466.6095 -156008.6919 298.1182 -115.8520 -85.5453 562554.7472 1.1079 1.0694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 905000 WRITING COORDINATES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 906000 21.9263 19.3209 -81.1201 19.3204 -241.07 129.736 -81.1194 129.736 167.167 GPRESSURE: 906000 42.8463 -45.8199 -1.3457 -8.15061 -214.249 123.515 -141.406 110.468 226.499 PRESSAVG: 906000 0.536097 -14.3683 0.0997904 -14.3683 -19.8928 27.7284 0.0997971 27.7285 7.05877 GPRESSAVG: 906000 0.566865 -14.4796 -0.376823 -13.7874 -19.6262 27.79 0.0896198 27.5627 6.80312 TIMING: 906000 CPU: 2359.08, 0.00259284/step Wall: 2359.08, 0.00259284/step, 6.5498 hours remaining, 206.371094 MB of memory in use. ENERGY: 906000 641.8291 1890.7102 1838.8894 117.7752 -213238.6413 18178.5303 0.0000 0.0000 34608.0353 -155962.8718 299.6044 -190570.9070 -155869.9901 298.3913 -17.3256 18.3654 561206.4976 -4.0993 -4.0854 PRESSURE: 907000 187.117 -57.2081 -218.777 -57.2094 203.227 -130.161 -218.777 -130.162 140.769 GPRESSURE: 907000 161.8 6.33981 -218.029 -38.6944 231.979 -120.92 -273.384 -111.195 218.707 PRESSAVG: 907000 1.20917 -8.6654 -8.24242 -8.6654 -9.92586 10.5487 -8.24244 10.5488 14.5885 GPRESSAVG: 907000 0.703106 -8.55245 -8.50453 -8.83271 -9.7156 10.6324 -8.41053 10.1399 14.8158 TIMING: 907000 CPU: 2361.65, 0.00257359/step Wall: 2361.65, 0.00257359/step, 6.50045 hours remaining, 206.371094 MB of memory in use. ENERGY: 907000 613.5651 1873.3357 1848.3725 99.4178 -213564.0894 18598.9945 0.0000 0.0000 34524.1753 -156006.2285 298.8784 -190530.4037 -155907.9194 298.4732 177.0375 204.1619 562383.9159 1.9573 1.9344 PRESSURE: 908000 162.498 -85.3493 7.51772 -85.3486 -212.372 112.465 7.51792 112.464 -12.5304 GPRESSURE: 908000 163.631 -56.5958 -60.2438 -143.074 -158.357 100.357 135.459 165.885 15.0477 PRESSAVG: 908000 -13.8341 7.07486 6.21237 7.07487 30.8419 19.5382 6.21238 19.5382 -18.9407 GPRESSAVG: 908000 -13.6576 7.1489 6.03052 6.80675 30.6052 19.2357 6.72556 19.7805 -18.967 TIMING: 908000 CPU: 2364.23, 0.0025775/step Wall: 2364.23, 0.0025775/step, 6.50963 hours remaining, 206.371094 MB of memory in use. ENERGY: 908000 624.6592 1887.0746 1826.9695 99.4582 -212804.1383 18143.1725 0.0000 0.0000 34278.8535 -155943.9507 296.7547 -190222.8042 -155854.8395 298.2975 -20.8015 6.7737 561877.3924 -0.6443 -0.6731 LDB: ============= START OF LOAD BALANCING ============== 2368.25 LDB: ============== END OF LOAD BALANCING =============== 2368.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2368.26 LDB: ============= START OF LOAD BALANCING ============== 2368.52 LDB: Largest compute 5796 load 0.024453 is 20.5% of average load 0.119413 LDB: Average compute 0.001364 is 1.1% of average load 0.119413 LDB: TIME 2368.52 LOAD: AVG 0.119413 MAX 0.176008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.281 MB LDB: TIME 2368.52 LOAD: AVG 0.119413 MAX 0.176008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.281 MB LDB: TIME 2368.52 LOAD: AVG 0.119413 MAX 0.176008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2368.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2368.53 PRESSURE: 909000 132.43 -80.1758 8.14651 -80.1766 -61.154 -36.2289 8.14675 -36.2289 -157.622 GPRESSURE: 909000 158.954 -72.6974 38.3947 -52.156 4.91461 -7.89936 -27.8873 31.4449 -152.768 PRESSAVG: 909000 10.823 9.63974 21.1695 9.63972 -0.342847 23.4586 21.1695 23.4586 3.3634 GPRESSAVG: 909000 10.9086 9.22215 21.084 9.92361 -0.182581 23.7439 20.9428 23.3873 3.0446 TIMING: 909000 CPU: 2366.83, 0.00259641/step Wall: 2366.83, 0.00259641/step, 6.55665 hours remaining, 205.281250 MB of memory in use. ENERGY: 909000 625.0239 1856.9317 1812.9552 116.0012 -213002.6407 18163.1714 0.0000 0.0000 34548.6635 -155879.8939 299.0904 -190428.5574 -155784.4474 298.4669 -28.7820 3.7000 563970.1475 4.6145 4.5902 PRESSURE: 910000 86.1015 151.523 -62.2908 151.522 35.2024 194.876 -62.2914 194.874 180.548 GPRESSURE: 910000 109.983 133.93 -86.5445 163.035 61.9769 144.773 -97.1604 141.5 230.904 PRESSAVG: 910000 -0.483866 19.6759 -31.8435 19.6759 13.1334 -0.749528 -31.8435 -0.74958 1.61861 GPRESSAVG: 910000 -0.537492 19.4853 -31.3457 19.7496 12.9575 -1.32395 -31.998 -0.624601 1.78034 TIMING: 910000 CPU: 2369.4, 0.00257547/step Wall: 2369.4, 0.00257547/step, 6.50306 hours remaining, 205.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910000 639.7353 1877.2497 1844.0265 104.2081 -213012.7295 18259.9358 0.0000 0.0000 34496.4533 -155791.1207 298.6384 -190287.5740 -155710.3214 299.1843 100.6174 134.2878 562165.4234 4.7560 4.7334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 910000 WRITING COORDINATES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 911000 69.9895 -154.065 161.824 -154.064 44.1636 17.4529 161.823 17.4529 7.99899 GPRESSURE: 911000 148.284 -141.415 91.9458 -169.142 33.2532 13.8809 296.258 13.4025 32.8358 PRESSAVG: 911000 -23.2822 -14.1508 7.99281 -14.1508 39.5475 -0.532849 7.99281 -0.53275 -26.6428 GPRESSAVG: 911000 -22.9655 -13.9248 8.00156 -14.5532 39.5989 -0.847023 8.04824 -0.387497 -26.942 TIMING: 911000 CPU: 2372.06, 0.00266126/step Wall: 2372.06, 0.00266126/step, 6.71894 hours remaining, 205.281250 MB of memory in use. ENERGY: 911000 665.1707 1880.9986 1843.8259 96.4409 -213052.0559 18280.0692 0.0000 0.0000 34272.8170 -156012.7336 296.7024 -190285.5506 -155919.4450 298.8900 40.7174 71.4576 562356.7619 -3.4592 -3.4362 PRESSURE: 912000 217.199 -92.3179 34.7795 -92.317 290.498 -16.3493 34.779 -16.3501 52.4865 GPRESSURE: 912000 290.364 -52.8432 -51.7573 -162.528 302.007 -23.1962 106.329 -64.4871 76.6843 PRESSAVG: 912000 -36.3098 37.7319 21.4298 37.7319 12.3019 21.0344 21.4298 21.0344 37.3185 GPRESSAVG: 912000 -36.2288 38.3657 21.021 37.3929 12.3796 21.9416 21.5432 21.04 37.134 TIMING: 912000 CPU: 2374.64, 0.00257499/step Wall: 2374.64, 0.00257499/step, 6.50042 hours remaining, 205.281250 MB of memory in use. ENERGY: 912000 610.6194 1942.3078 1815.0351 107.1046 -213277.6474 18411.3964 0.0000 0.0000 34327.8799 -156063.3041 297.1791 -190391.1840 -155966.5941 298.1251 186.7277 223.0183 562301.7883 4.4369 4.4283 LDB: ============= START OF LOAD BALANCING ============== 2378.66 LDB: ============== END OF LOAD BALANCING =============== 2378.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2378.66 LDB: ============= START OF LOAD BALANCING ============== 2378.92 LDB: Largest compute 5797 load 0.022771 is 19.1% of average load 0.119368 LDB: Average compute 0.001365 is 1.1% of average load 0.119368 LDB: TIME 2378.92 LOAD: AVG 0.119368 MAX 0.173176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.242 MB LDB: TIME 2378.92 LOAD: AVG 0.119368 MAX 0.173176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.242 MB LDB: TIME 2378.92 LOAD: AVG 0.119368 MAX 0.173176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2378.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2378.93 PRESSURE: 913000 -84.6821 66.0814 -57.6166 66.0809 17.7239 -154.778 -57.616 -154.778 -124.416 GPRESSURE: 913000 -82.1071 118.446 -110.107 38.6962 81.7288 -102.43 -65.1782 -165.672 -77.6751 PRESSAVG: 913000 5.34094 -28.3562 -2.51251 -28.3561 9.01684 -22.8417 -2.51253 -22.8417 -18.2238 GPRESSAVG: 913000 5.32758 -28.9707 -1.8198 -28.1557 8.84687 -23.3064 -2.44151 -22.6743 -17.8242 TIMING: 913000 CPU: 2377.22, 0.00258405/step Wall: 2377.22, 0.00258405/step, 6.52256 hours remaining, 204.171875 MB of memory in use. ENERGY: 913000 632.9027 1887.5241 1823.6582 119.9299 -213134.8863 18177.6230 0.0000 0.0000 34281.8676 -156211.3809 296.7808 -190493.2485 -156112.4226 298.6853 -63.7913 -26.0178 562140.0947 -1.2887 -1.2166 PRESSURE: 914000 -240.325 -90.495 -74.8547 -90.4947 -47.2238 8.79043 -74.8557 8.79022 -19.7419 GPRESSURE: 914000 -219.293 -65.8562 -164.236 -50.4306 -4.19887 -2.9095 -3.25411 18.6866 19.2538 PRESSAVG: 914000 -20.8206 -3.29932 5.55021 -3.29928 5.8317 -4.50843 5.55023 -4.50845 20.6334 GPRESSAVG: 914000 -20.8214 -3.08155 5.52575 -2.97969 5.86643 -4.25241 5.50354 -4.94287 20.5153 TIMING: 914000 CPU: 2379.8, 0.00258214/step Wall: 2379.8, 0.00258214/step, 6.51704 hours remaining, 204.171875 MB of memory in use. ENERGY: 914000 603.7546 1895.0447 1841.2439 113.9553 -213110.1952 18127.0802 0.0000 0.0000 34553.1156 -155976.0007 299.1290 -190529.1164 -155873.1281 298.1768 -102.4301 -68.0795 563006.6816 1.8815 1.8534 PRESSURE: 915000 77.4221 -92.9049 29.1101 -92.905 -83.6948 56.481 29.1107 56.482 92.6522 GPRESSURE: 915000 81.3115 -126.807 -26.2771 -31.2282 11.0038 113.924 -2.37428 -76.3026 94.1068 PRESSAVG: 915000 -49.2509 11.3972 -18.5451 11.3972 21.9767 -11.9755 -18.5451 -11.9755 35.1498 GPRESSAVG: 915000 -49.3394 11.21 -18.2525 11.6515 22.1148 -11.8878 -18.596 -11.7635 34.8429 TIMING: 915000 CPU: 2382.38, 0.00257281/step Wall: 2382.38, 0.00257281/step, 6.49278 hours remaining, 204.171875 MB of memory in use. ENERGY: 915000 631.5265 1927.2066 1837.8471 111.0807 -213581.1419 18277.4898 0.0000 0.0000 34334.4916 -156461.4998 297.2363 -190795.9914 -156372.3155 298.0139 28.7932 62.1407 560421.1885 2.6252 2.5394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 915000 WRITING COORDINATES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 916000 47.3155 34.8501 120.086 34.849 -145.232 -44.0355 120.087 -44.0355 -35.9082 GPRESSURE: 916000 92.929 90.1528 186.618 75.2853 -89.0995 -69.6118 119.067 -73.8328 -37.444 PRESSAVG: 916000 2.05935 -13.854 -18.2388 -13.854 -17.5207 -0.891731 -18.2389 -0.891732 4.30365 GPRESSAVG: 916000 2.25593 -13.8574 -18.444 -14.2922 -17.3552 -0.962258 -18.346 -0.81468 3.96187 TIMING: 916000 CPU: 2384.97, 0.00259491/step Wall: 2384.97, 0.00259491/step, 6.54781 hours remaining, 204.171875 MB of memory in use. ENERGY: 916000 636.7240 1844.7045 1809.7910 124.1768 -213501.2434 18272.5134 0.0000 0.0000 34408.9818 -156404.3519 297.8812 -190813.3337 -156313.6635 297.4751 -44.6083 -11.2048 561086.8661 -3.7192 -3.7125 LDB: ============= START OF LOAD BALANCING ============== 2388.99 LDB: ============== END OF LOAD BALANCING =============== 2388.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2388.99 LDB: ============= START OF LOAD BALANCING ============== 2389.25 LDB: Largest compute 5797 load 0.023250 is 19.5% of average load 0.119401 LDB: Average compute 0.001363 is 1.1% of average load 0.119401 LDB: TIME 2389.26 LOAD: AVG 0.119401 MAX 0.171645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.543 MB LDB: TIME 2389.26 LOAD: AVG 0.119401 MAX 0.171645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: TIME 2389.26 LOAD: AVG 0.119401 MAX 0.171645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: ============== END OF LOAD BALANCING =============== 2389.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2389.26 PRESSURE: 917000 -108.775 171.993 165.601 171.993 149.7 -70.0962 165.6 -70.0972 -119.974 GPRESSURE: 917000 -103.496 212.809 214.471 133.9 242.456 -109.073 37.4775 -41.2306 -106.06 PRESSAVG: 917000 27.8207 -5.27818 5.73836 -5.27819 -19.9579 -13.3871 5.73836 -13.387 -0.281844 GPRESSAVG: 917000 27.8986 -5.65081 5.20851 -5.02089 -20.3203 -13.3408 6.54114 -13.5596 -0.0494796 TIMING: 917000 CPU: 2387.56, 0.00258939/step Wall: 2387.56, 0.00258939/step, 6.53318 hours remaining, 205.335938 MB of memory in use. ENERGY: 917000 615.5895 1822.6044 1822.3667 102.9345 -213124.6792 18159.6267 0.0000 0.0000 34653.9021 -155947.6553 300.0015 -190601.5574 -155848.9792 297.7740 -26.3498 10.9667 561297.3131 2.5270 2.5096 PRESSURE: 918000 -161.189 65.1671 -31.2738 65.1669 -3.84893 141.472 -31.2741 141.472 247.758 GPRESSURE: 918000 -159.184 61.2755 -42.8262 -1.85957 37.3213 156.085 -19.9876 164.125 303.707 PRESSAVG: 918000 37.5027 6.71517 1.13814 6.71515 3.6685 8.61411 1.13811 8.61414 -44.5601 GPRESSAVG: 918000 37.5838 6.78937 1.49142 6.95767 3.47163 8.23996 0.0285634 8.88677 -44.4563 TIMING: 918000 CPU: 2390.14, 0.00257888/step Wall: 2390.14, 0.00257888/step, 6.50593 hours remaining, 205.539062 MB of memory in use. ENERGY: 918000 639.9698 1814.9179 1839.4389 107.2092 -213037.2012 18310.0856 0.0000 0.0000 34376.5193 -155949.0604 297.6002 -190325.5797 -155848.1964 298.4105 27.5733 60.6148 561769.1377 -1.1297 -1.1336 PRESSURE: 919000 150.453 16.8374 -232.713 16.8371 -96.4357 -169.493 -232.713 -169.493 -84.3101 GPRESSURE: 919000 226.891 -29.2056 -235.936 38.485 -96.5128 -72.5755 -249.615 -231.643 -65.2293 PRESSAVG: 919000 22.9357 -16.3887 -5.34011 -16.3887 8.51012 -17.2173 -5.34008 -17.2173 -15.5615 GPRESSAVG: 919000 22.8565 -16.2712 -5.52092 -16.4288 8.64692 -16.5692 -4.86464 -17.8914 -15.6455 TIMING: 919000 CPU: 2392.71, 0.0025697/step Wall: 2392.71, 0.0025697/step, 6.48208 hours remaining, 205.539062 MB of memory in use. ENERGY: 919000 630.3057 1837.0821 1820.6980 103.4252 -213374.2966 18271.3123 0.0000 0.0000 34596.4428 -156115.0305 299.5041 -190711.4733 -156015.8748 298.4019 -10.0975 21.7163 562518.0778 5.2948 5.2860 PRESSURE: 920000 -261.966 68.6455 17.183 68.6438 -38.5247 334.024 17.1835 334.024 128.582 GPRESSURE: 920000 -256.654 35.4133 -22.55 103.883 12.0579 323.635 25.949 340.623 171.511 PRESSAVG: 920000 39.2419 5.27726 18.5929 5.27724 -10.3372 23.5981 18.593 23.598 -10.5363 GPRESSAVG: 920000 38.8889 4.87314 18.6363 5.54816 -10.3117 23.1654 18.3728 24.0715 -10.3016 TIMING: 920000 CPU: 2395.28, 0.00257144/step Wall: 2395.28, 0.00257144/step, 6.48575 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920000 629.2402 1826.0440 1811.0307 108.2510 -212722.5368 18120.5754 0.0000 0.0000 34334.3911 -155893.0043 297.2355 -190227.3954 -155791.8709 298.6887 -57.3028 -24.3618 562631.5320 6.1228 6.0919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 920000 WRITING COORDINATES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2399.32 LDB: ============== END OF LOAD BALANCING =============== 2399.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2399.32 LDB: ============= START OF LOAD BALANCING ============== 2399.58 LDB: Largest compute 5796 load 0.023613 is 19.8% of average load 0.119368 LDB: Average compute 0.001362 is 1.1% of average load 0.119368 LDB: TIME 2399.58 LOAD: AVG 0.119368 MAX 0.170145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.031 MB LDB: TIME 2399.58 LOAD: AVG 0.119368 MAX 0.170145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.031 MB LDB: TIME 2399.58 LOAD: AVG 0.119368 MAX 0.170145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2399.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2399.59 PRESSURE: 921000 -152.964 -13.6323 4.21956 -13.6315 -178.528 96.2509 4.21947 96.2513 172.173 GPRESSURE: 921000 -86.8498 -37.7532 -50.1515 -93.3748 -212.006 -63.3431 -18.2986 134.19 233.423 PRESSAVG: 921000 2.88327 -15.1476 -18.0301 -15.1477 5.19918 6.20359 -18.0302 6.20357 -10.2724 GPRESSAVG: 921000 2.97363 -14.898 -18.3284 -15.826 5.38945 6.2725 -18.0145 6.07377 -10.4463 TIMING: 921000 CPU: 2397.88, 0.00260429/step Wall: 2397.88, 0.00260429/step, 6.56787 hours remaining, 205.281250 MB of memory in use. ENERGY: 921000 667.5370 1906.0334 1827.0632 93.5673 -212819.2362 18156.6655 0.0000 0.0000 34493.1087 -155675.2610 298.6095 -190168.3698 -155576.3641 299.3110 -53.1060 -21.8109 562316.0569 -0.7300 -0.6944 PRESSURE: 922000 -23.5572 -197.491 -23.7102 -197.491 155.535 -22.6809 -23.7104 -22.6823 -192.887 GPRESSURE: 922000 8.92329 -165.982 -145.569 -173.875 188.871 -20.716 -22.9467 -70.3918 -174.022 PRESSAVG: 922000 -14.3189 -1.19018 17.5785 -1.19017 -16.3111 5.97319 17.5785 5.97318 23.7736 GPRESSAVG: 922000 -14.1325 -0.869834 17.6798 -1.16662 -16.7646 6.10795 17.2096 5.91843 23.8568 TIMING: 922000 CPU: 2400.46, 0.00257253/step Wall: 2400.46, 0.00257253/step, 6.48707 hours remaining, 205.742188 MB of memory in use. ENERGY: 922000 653.2080 1943.1573 1842.9181 117.8639 -212534.1359 18022.0903 0.0000 0.0000 34646.9897 -155307.9085 299.9417 -189954.8982 -155212.5126 299.7063 -20.3029 7.9243 563902.8268 -2.2854 -2.3468 PRESSURE: 923000 -108.791 -51.8579 127.417 -51.8582 -191.596 -38.9756 127.415 -38.9755 135.848 GPRESSURE: 923000 -87.0284 -104.326 105.325 12.7871 -188.983 -74.9951 156.596 -7.47102 207.974 PRESSAVG: 923000 37.7106 -22.0175 -16.9015 -22.0175 -13.7199 -22.3543 -16.9015 -22.3544 -2.79418 GPRESSAVG: 923000 37.6828 -22.2276 -17.119 -21.7594 -13.6256 -22.7233 -16.5947 -22.577 -2.90738 TIMING: 923000 CPU: 2403.03, 0.00257019/step Wall: 2403.03, 0.00257019/step, 6.48045 hours remaining, 205.742188 MB of memory in use. ENERGY: 923000 664.0160 1877.4542 1815.4712 95.4614 -212466.3505 17905.9867 0.0000 0.0000 34569.3587 -155538.6023 299.2696 -190107.9611 -155438.6859 299.8747 -54.8463 -22.6792 561780.2685 7.0655 7.0499 PRESSURE: 924000 -64.5854 25.8779 6.88343 25.8771 -73.8369 20.1418 6.88405 20.1415 -108.555 GPRESSURE: 924000 -34.8955 -33.5744 -27.0573 33.3706 -71.1218 -40.7988 -42.2937 -46.548 -43.7805 PRESSAVG: 924000 -15.6558 -26.0497 15.3376 -26.0497 23.7701 31.2297 15.3376 31.2297 -9.65304 GPRESSAVG: 924000 -15.6027 -25.9139 15.5876 -25.8305 23.6781 31.1321 15.2038 31.8346 -9.58432 TIMING: 924000 CPU: 2405.6, 0.00257504/step Wall: 2405.6, 0.00257504/step, 6.49196 hours remaining, 205.742188 MB of memory in use. ENERGY: 924000 659.7936 1824.5660 1839.6110 107.5330 -212957.2989 18204.3066 0.0000 0.0000 34714.8943 -155606.5945 300.5295 -190321.4888 -155512.2482 299.9217 -82.3257 -49.9326 562198.1193 -0.5129 -0.5030 LDB: ============= START OF LOAD BALANCING ============== 2409.62 LDB: ============== END OF LOAD BALANCING =============== 2409.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2409.63 LDB: ============= START OF LOAD BALANCING ============== 2409.88 LDB: Largest compute 5797 load 0.024427 is 20.5% of average load 0.119379 LDB: Average compute 0.001368 is 1.1% of average load 0.119379 LDB: TIME 2409.89 LOAD: AVG 0.119379 MAX 0.169869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 2409.89 LOAD: AVG 0.119379 MAX 0.169869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.031 MB LDB: TIME 2409.89 LOAD: AVG 0.119379 MAX 0.169869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2409.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2409.89 PRESSURE: 925000 186.326 -48.7695 -84.3134 -48.7698 -184.255 -48.6765 -84.314 -48.6756 21.6811 GPRESSURE: 925000 229.731 -33.8677 -82.1408 15.5921 -132.246 -64.5995 -98.277 23.5071 26.0138 PRESSAVG: 925000 8.64559 -10.053 22.8457 -10.0531 -7.98065 -18.0004 22.8457 -18.0004 22.2704 GPRESSAVG: 925000 8.45841 -10.1347 23.0057 -10.2608 -7.85913 -17.8212 22.599 -18.3415 22.4769 TIMING: 925000 CPU: 2408.18, 0.00258213/step Wall: 2408.18, 0.00258213/step, 6.50913 hours remaining, 204.515625 MB of memory in use. ENERGY: 925000 646.7265 1894.9104 1824.5379 95.8275 -212879.6265 18221.5233 0.0000 0.0000 34570.7583 -155625.3427 299.2817 -190196.1009 -155543.9469 300.0186 7.9176 41.1662 560839.3938 7.6451 7.6921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 925000 WRITING COORDINATES TO RESTART FILE AT STEP 925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 926000 80.33 -41.2249 -34.8478 -41.2263 -4.43078 -272.715 -34.8476 -272.715 31.5871 GPRESSURE: 926000 97.8257 14.7086 -55.4482 -47.2115 57.5711 -222.502 45.8921 -243.136 59.6417 PRESSAVG: 926000 10.7548 -7.24233 32.8554 -7.24231 -13.5468 24.1887 32.8554 24.1886 -7.31506 GPRESSAVG: 926000 10.7296 -7.05912 32.9463 -7.21356 -13.7531 23.9916 32.8641 24.5735 -7.047 TIMING: 926000 CPU: 2410.83, 0.00264549/step Wall: 2410.83, 0.00264549/step, 6.6681 hours remaining, 204.515625 MB of memory in use. ENERGY: 926000 598.8823 1928.4761 1859.6383 107.5588 -212819.8342 18154.4864 0.0000 0.0000 34528.5188 -155642.2736 298.9160 -190170.7924 -155543.2609 299.4602 35.8288 71.6795 563037.6706 -3.3690 -3.3568 PRESSURE: 927000 139.137 137.278 -84.4357 137.279 298.923 -112.647 -84.435 -112.647 204.753 GPRESSURE: 927000 209.742 139.903 -162.068 117.707 309.211 -107.21 -86.5619 -33.3844 215.949 PRESSAVG: 927000 -3.12985 -12.023 4.47251 -12.023 -26.0177 11.2577 4.47255 11.2577 9.8683 GPRESSAVG: 927000 -3.28465 -12.2697 3.93875 -12.1251 -25.8575 11.6682 4.55904 11.0304 9.56116 TIMING: 927000 CPU: 2413.41, 0.00257646/step Wall: 2413.41, 0.00257646/step, 6.4934 hours remaining, 204.515625 MB of memory in use. ENERGY: 927000 640.4301 1896.7328 1847.9528 110.0619 -213203.0521 18410.4324 0.0000 0.0000 34459.7064 -155837.7359 298.3203 -190297.4423 -155738.1970 298.9526 214.2712 244.9674 562260.6491 -6.4264 -6.5270 PRESSURE: 928000 197.619 10.4929 52.9962 10.4931 81.0382 46.7498 52.9963 46.7499 117.636 GPRESSURE: 928000 224.539 16.696 -60.5169 28.3399 138.393 56.5271 1.50409 -5.42901 127.233 PRESSAVG: 928000 12.8051 16.0389 2.38603 16.0389 8.976 -14.161 2.38608 -14.161 -37.168 GPRESSAVG: 928000 13.0635 16.1105 2.86986 15.9786 8.9181 -14.4625 2.89892 -14.3039 -37.3755 TIMING: 928000 CPU: 2415.97, 0.00256414/step Wall: 2415.97, 0.00256414/step, 6.46165 hours remaining, 204.515625 MB of memory in use. ENERGY: 928000 621.0066 1883.7838 1832.7189 91.4594 -212912.2697 18225.1528 0.0000 0.0000 34625.9561 -155632.1922 299.7596 -190258.1483 -155533.2535 298.6410 132.0976 163.3886 562650.8376 -5.1290 -5.1313 LDB: ============= START OF LOAD BALANCING ============== 2419.99 LDB: ============== END OF LOAD BALANCING =============== 2419.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2419.99 LDB: ============= START OF LOAD BALANCING ============== 2420.25 LDB: Largest compute 5797 load 0.024858 is 20.8% of average load 0.119490 LDB: Average compute 0.001369 is 1.1% of average load 0.119490 LDB: TIME 2420.25 LOAD: AVG 0.11949 MAX 0.168515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.664 MB LDB: TIME 2420.25 LOAD: AVG 0.11949 MAX 0.168515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.664 MB LDB: TIME 2420.25 LOAD: AVG 0.11949 MAX 0.168515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2420.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2420.26 PRESSURE: 929000 81.5029 14.8046 97.6498 14.8034 -143.103 -173.971 97.6484 -173.972 -366.411 GPRESSURE: 929000 90.412 -18.7097 -9.75166 -4.67155 -75.3357 -23.7669 175.067 -271.732 -343.08 PRESSAVG: 929000 1.82472 27.1511 9.48644 27.1511 -12.7195 17.578 9.48641 17.578 19.9749 GPRESSAVG: 929000 1.75018 27.2054 9.53359 27.6956 -12.767 17.9474 9.18342 17.4536 19.8742 TIMING: 929000 CPU: 2418.55, 0.0025807/step Wall: 2418.55, 0.0025807/step, 6.50266 hours remaining, 205.925781 MB of memory in use. ENERGY: 929000 644.8756 1941.3046 1844.0112 100.4065 -213043.4034 17912.7637 0.0000 0.0000 34608.7747 -155991.2671 299.6108 -190600.0418 -155896.6542 298.9045 -142.6703 -109.3345 560196.0563 3.0267 2.9525 PRESSURE: 930000 -256.02 -4.34709 -81.095 -4.34666 2.23497 -101.162 -81.0962 -101.164 -115.863 GPRESSURE: 930000 -220.696 -38.5891 -94.8558 7.21373 24.4214 -115.158 2.1892 -30.5187 -90.2808 PRESSAVG: 930000 6.3841 7.50106 14.4976 7.50108 -19.7216 -9.91519 14.4976 -9.91511 22.0797 GPRESSAVG: 930000 6.62512 7.53966 14.7644 6.95333 -20.1115 -10.0566 14.5056 -9.31297 22.1795 TIMING: 930000 CPU: 2421.12, 0.00256687/step Wall: 2421.12, 0.00256687/step, 6.46709 hours remaining, 205.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930000 619.0520 1916.3245 1851.6878 92.9882 -212893.5480 17993.6202 0.0000 0.0000 34534.5860 -155885.2892 298.9686 -190419.8752 -155792.1858 298.9161 -123.2161 -95.5185 562186.5254 2.9141 2.8977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 930000 WRITING COORDINATES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 931000 214.74 89.0998 -83.9065 89.0997 263.766 146.713 -83.9071 146.713 139.863 GPRESSURE: 931000 284.065 23.018 -91.2951 24.6787 267.263 248.696 -151.31 107.336 163.958 PRESSAVG: 931000 5.16898 -18.4464 -8.07752 -18.4464 22.0927 26.0106 -8.07753 26.0106 -16.177 GPRESSAVG: 931000 5.02128 -18.7248 -8.31408 -18.4254 22.4921 26.363 -7.86335 25.6456 -16.2204 TIMING: 931000 CPU: 2423.7, 0.00258332/step Wall: 2423.7, 0.00258332/step, 6.5078 hours remaining, 205.996094 MB of memory in use. ENERGY: 931000 645.4151 1863.2380 1833.4785 109.9622 -213775.6072 18624.9696 0.0000 0.0000 34436.5693 -156261.9746 298.1200 -190698.5439 -156162.5029 298.2353 206.1231 238.4288 561822.6694 3.6949 3.7643 PRESSURE: 932000 -21.785 25.5003 -29.8854 25.5004 -180.273 89.3875 -29.8851 89.3878 -112.935 GPRESSURE: 932000 63.0145 65.6232 15.5191 4.76398 -149.633 90.6821 -49.7212 73.9902 -121.868 PRESSAVG: 932000 20.0508 -31.3871 -16.0731 -31.3871 -11.2784 -10.597 -16.073 -10.5969 -7.09828 GPRESSAVG: 932000 20.1867 -31.2387 -16.2458 -31.1863 -11.4035 -10.8911 -15.9763 -10.8744 -7.27546 TIMING: 932000 CPU: 2426.27, 0.00256412/step Wall: 2426.27, 0.00256412/step, 6.45874 hours remaining, 205.996094 MB of memory in use. ENERGY: 932000 651.1814 1829.0823 1842.3664 103.0110 -212801.8306 17935.7564 0.0000 0.0000 34542.4964 -155897.9366 299.0370 -190440.4331 -155801.0765 298.7621 -104.9975 -69.4957 561309.3578 0.5580 0.5026 LDB: ============= START OF LOAD BALANCING ============== 2430.29 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2430.29 LDB: =============== DONE WITH MIGRATION ================ 2430.29 LDB: ============= START OF LOAD BALANCING ============== 2430.55 LDB: Largest compute 5797 load 0.024630 is 20.6% of average load 0.119407 LDB: Average compute 0.001369 is 1.1% of average load 0.119407 LDB: TIME 2430.55 LOAD: AVG 0.119407 MAX 0.171682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 2430.55 LOAD: AVG 0.119407 MAX 0.171682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: TIME 2430.55 LOAD: AVG 0.119407 MAX 0.171682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2430.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2430.56 PRESSURE: 933000 106.006 -19.9388 129.154 -19.9384 184.589 93.7104 129.155 93.7105 68.6756 GPRESSURE: 933000 131.222 -105.455 55.5718 92.203 206.315 60.0545 228.393 -6.14406 128.917 PRESSAVG: 933000 22.756 -27.4264 2.33347 -27.4264 -0.00606385 9.16795 2.33349 9.1679 -21.8347 GPRESSAVG: 933000 22.4894 -27.5431 2.45494 -27.4358 0.145837 9.08415 2.13637 8.93071 -21.8381 TIMING: 933000 CPU: 2428.85, 0.0025876/step Wall: 2428.85, 0.0025876/step, 6.51717 hours remaining, 204.769531 MB of memory in use. ENERGY: 933000 636.6752 1892.4243 1834.0167 109.8834 -213323.2928 18517.0877 0.0000 0.0000 34638.1800 -155695.0254 299.8654 -190333.2055 -155591.4480 299.0329 119.7567 155.4849 563376.1452 0.3051 0.2657 PRESSURE: 934000 -310.22 102.928 36.7654 102.927 26.0086 60.9319 36.7647 60.931 -85.7468 GPRESSURE: 934000 -255.855 43.8799 -17.8804 49.9591 54.5818 -16.4224 57.3904 75.4232 -67.1224 PRESSAVG: 934000 23.6745 14.6037 -19.5627 14.6037 -15.7614 9.97178 -19.5627 9.97175 -10.645 GPRESSAVG: 934000 23.8333 14.5509 -19.1756 14.3993 -16.0787 10.1297 -19.8041 10.383 -10.55 TIMING: 934000 CPU: 2431.42, 0.00256846/step Wall: 2431.42, 0.00256846/step, 6.46825 hours remaining, 204.972656 MB of memory in use. ENERGY: 934000 666.7754 1887.2233 1821.8961 116.9367 -212518.6625 17977.4643 0.0000 0.0000 34611.7914 -155436.5752 299.6369 -190048.3666 -155350.1406 299.6963 -123.3194 -89.4654 562643.1307 -0.9106 -0.9318 PRESSURE: 935000 -74.9863 143.442 13.2158 143.442 225.252 -3.10462 13.2151 -3.10501 -68.4403 GPRESSURE: 935000 -58.5114 165.632 -16.0908 112.855 251.576 96.3612 86.7908 -20.1852 -11.9889 PRESSAVG: 935000 -25.8525 -9.53738 56.1889 -9.53738 6.9589 20.3802 56.1889 20.3801 14.9035 GPRESSAVG: 935000 -26.1384 -9.16837 55.9274 -9.6129 6.95394 20.3738 55.9492 20.441 15.143 TIMING: 935000 CPU: 2434, 0.00257658/step Wall: 2434, 0.00257658/step, 6.48797 hours remaining, 204.972656 MB of memory in use. ENERGY: 935000 625.6821 1879.8553 1852.0412 111.3589 -212707.9113 18036.5185 0.0000 0.0000 34601.8858 -155600.5694 299.5512 -190202.4552 -155503.0758 299.8472 27.2751 60.3586 561345.5547 -1.3301 -1.3471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 935000 WRITING COORDINATES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 936000 -212.945 -120.384 115.585 -120.384 14.2709 -51.222 115.585 -51.222 -373.204 GPRESSURE: 936000 -221.073 9.87203 125.687 -211.415 35.7923 -16.1268 138.583 -88.3063 -303.054 PRESSAVG: 936000 9.16831 6.15174 17.4257 6.15179 -15.0867 7.85153 17.4257 7.85151 -12.7833 GPRESSAVG: 936000 9.49376 6.28642 17.2582 5.76164 -15.0023 7.89058 17.4718 7.60598 -13.043 TIMING: 936000 CPU: 2436.59, 0.00259498/step Wall: 2436.59, 0.00259498/step, 6.53357 hours remaining, 204.972656 MB of memory in use. ENERGY: 936000 633.5628 1854.6322 1842.7746 108.5488 -212070.8254 17577.9843 0.0000 0.0000 34506.9286 -155546.3942 298.7291 -190053.3228 -155448.5361 299.0785 -190.6259 -162.7784 562305.8616 -6.2339 -6.1838 LDB: ============= START OF LOAD BALANCING ============== 2440.61 LDB: ============== END OF LOAD BALANCING =============== 2440.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2440.61 LDB: ============= START OF LOAD BALANCING ============== 2440.87 LDB: Largest compute 5797 load 0.023999 is 20.1% of average load 0.119396 LDB: Average compute 0.001367 is 1.1% of average load 0.119396 LDB: TIME 2440.88 LOAD: AVG 0.119396 MAX 0.168562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.703 MB LDB: TIME 2440.88 LOAD: AVG 0.119396 MAX 0.168562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: TIME 2440.88 LOAD: AVG 0.119396 MAX 0.168562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2440.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2440.88 PRESSURE: 937000 -21.5045 59.3377 106.983 59.3377 -168.27 -16.3754 106.983 -16.3748 -46.5169 GPRESSURE: 937000 -5.56641 48.9428 62.1297 -12.8022 -98.2364 -51.0672 65.3646 -29.964 -24.0645 PRESSAVG: 937000 15.7431 11.0899 18.8429 11.0899 11.0506 -6.36535 18.8429 -6.36534 -14.3567 GPRESSAVG: 937000 15.6408 10.4968 18.5931 11.4599 11.1721 -6.52485 19.1576 -5.47697 -14.4207 TIMING: 937000 CPU: 2439.18, 0.00258331/step Wall: 2439.18, 0.00258331/step, 6.50349 hours remaining, 204.703125 MB of memory in use. ENERGY: 937000 662.4418 1840.4169 1848.6240 115.5563 -212883.9572 18149.0008 0.0000 0.0000 34706.5170 -155561.4005 300.4570 -190267.9175 -155468.6924 300.2269 -78.7638 -42.6225 563148.3757 4.1457 4.1308 PRESSURE: 938000 107.145 8.93044 209.351 8.92998 -99.5026 31.8237 209.351 31.8242 -217.266 GPRESSURE: 938000 116.913 0.197108 189.182 -79.4967 -111.117 -10.9988 274.806 20.7015 -110.185 PRESSAVG: 938000 25.3989 -6.24265 -45.1813 -6.24266 0.541705 13.0341 -45.1813 13.0341 -1.76689 GPRESSAVG: 938000 25.3174 -6.42761 -45.1352 -5.91053 0.205354 12.8566 -45.3197 12.4576 -1.47441 TIMING: 938000 CPU: 2441.74, 0.00256429/step Wall: 2441.74, 0.00256429/step, 6.45489 hours remaining, 204.703125 MB of memory in use. ENERGY: 938000 637.1134 1832.4198 1837.6646 99.8025 -212620.0482 17945.6963 0.0000 0.0000 34427.7996 -155839.5519 298.0441 -190267.3515 -155745.5983 299.6624 -69.8743 -34.7964 560423.9795 8.0579 8.0161 PRESSURE: 939000 85.8014 2.12156 50.0149 2.12227 269.035 46.7093 50.0141 46.7082 138.004 GPRESSURE: 939000 133.403 -37.4057 37.2743 6.42324 307.024 -78.4022 -17.202 84.7089 150.052 PRESSAVG: 939000 -2.0947 -6.66228 10.8587 -6.66228 34.508 3.83901 10.8587 3.83898 -32.0323 GPRESSAVG: 939000 -2.08963 -6.21691 10.9106 -6.72817 34.7706 4.08693 10.7604 4.07784 -32.2051 TIMING: 939000 CPU: 2444.31, 0.00256567/step Wall: 2444.31, 0.00256567/step, 6.45765 hours remaining, 204.703125 MB of memory in use. ENERGY: 939000 645.6430 1870.2425 1847.2642 116.4454 -212909.8098 18361.0491 0.0000 0.0000 34430.5355 -155638.6301 298.0678 -190069.1656 -155548.3780 299.3643 164.2800 196.8263 562181.9738 0.1270 0.1586 PRESSURE: 940000 -194.859 118.818 68.3481 118.818 -16.0501 -109.861 68.3491 -109.862 82.7187 GPRESSURE: 940000 -155.845 93.0284 61.967 120.002 14.0686 -142.627 203.48 -23.771 103.882 PRESSAVG: 940000 10.1343 -6.65243 11.5687 -6.65243 -8.45028 6.99871 11.5687 6.99874 -5.16915 GPRESSAVG: 940000 10.6416 -7.03834 12.2238 -6.60091 -8.62578 6.92264 11.2235 6.64985 -5.43071 TIMING: 940000 CPU: 2446.87, 0.00256724/step Wall: 2446.87, 0.00256724/step, 6.4609 hours remaining, 204.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940000 623.6561 1850.3799 1831.7873 113.5010 -213419.4814 18213.7773 0.0000 0.0000 34367.2974 -156419.0823 297.5203 -190786.3797 -156325.7387 298.7796 -42.7303 -12.6314 561455.0636 -1.1617 -1.1383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 940000 WRITING COORDINATES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2450.95 LDB: ============== END OF LOAD BALANCING =============== 2450.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2450.95 LDB: ============= START OF LOAD BALANCING ============== 2451.21 LDB: Largest compute 5797 load 0.024459 is 20.5% of average load 0.119382 LDB: Average compute 0.001366 is 1.1% of average load 0.119382 LDB: TIME 2451.21 LOAD: AVG 0.119382 MAX 0.170783 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.125 MB LDB: TIME 2451.21 LOAD: AVG 0.119382 MAX 0.170783 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.199 MB LDB: TIME 2451.21 LOAD: AVG 0.119382 MAX 0.170783 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.199 MB LDB: ============== END OF LOAD BALANCING =============== 2451.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2451.22 PRESSURE: 941000 -212.166 65.5319 -31.5056 65.5307 -77.4967 89.0036 -31.505 89.0041 -171.369 GPRESSURE: 941000 -223.108 92.3686 94.2773 25.6293 2.30449 156.221 -104.953 -2.59498 -138.962 PRESSAVG: 941000 4.82276 -30.8329 41.5107 -30.8329 -4.37793 3.83009 41.5107 3.83002 -5.83732 GPRESSAVG: 941000 4.49077 -31.0145 40.7243 -31.1729 -4.38466 3.75375 41.8794 3.96347 -5.57815 TIMING: 941000 CPU: 2449.51, 0.00263375/step Wall: 2449.51, 0.00263375/step, 6.62754 hours remaining, 205.406250 MB of memory in use. ENERGY: 941000 657.1952 1880.7020 1829.0430 99.1038 -212825.2816 18006.5925 0.0000 0.0000 34602.2673 -155750.3778 299.5545 -190352.6451 -155654.0590 298.4288 -153.6775 -119.9218 562885.6787 -1.7975 -1.8240 PRESSURE: 942000 -528.611 -8.43815 32.5088 -8.43805 -293.397 -3.23744 32.5081 -3.23796 -207.684 GPRESSURE: 942000 -477.899 35.0539 39.0302 24.9149 -241.868 19.3494 20.6502 -25.2963 -204.165 PRESSAVG: 942000 -9.77914 25.898 12.4797 25.898 31.2544 25.9767 12.4797 25.9767 10.3281 GPRESSAVG: 942000 -9.87043 26.3114 12.8103 26.1194 31.2833 25.4778 12.3787 25.8764 10.355 TIMING: 942000 CPU: 2452.08, 0.00257021/step Wall: 2452.08, 0.00257021/step, 6.46693 hours remaining, 205.406250 MB of memory in use. ENERGY: 942000 620.6445 1876.7671 1857.9609 108.9596 -212333.8710 17685.5417 0.0000 0.0000 34541.5969 -155642.4002 299.0293 -190183.9971 -155546.0401 299.8323 -343.2306 -307.9772 564009.6746 10.6011 10.5893 PRESSURE: 943000 -30.8453 -94.898 -62.4718 -94.8976 122.361 -8.05544 -62.4722 -8.05503 -299.47 GPRESSURE: 943000 -6.18585 -89.6535 -129.49 -97.5073 163.969 -51.6518 74.5216 -7.49858 -259.552 PRESSAVG: 943000 21.3361 -10.6011 -1.82907 -10.6011 -16.8754 -6.99637 -1.82903 -6.99636 -10.3332 GPRESSAVG: 943000 21.3568 -10.3893 -2.04471 -10.6335 -17.0247 -7.16437 -1.44841 -6.90226 -10.3575 TIMING: 943000 CPU: 2454.65, 0.00257294/step Wall: 2454.65, 0.00257294/step, 6.47308 hours remaining, 205.406250 MB of memory in use. ENERGY: 943000 673.2616 1832.5142 1823.2178 103.0310 -212437.3334 18056.2123 0.0000 0.0000 34460.1008 -155488.9956 298.3237 -189949.0965 -155385.8258 299.4509 -69.3179 -33.9228 564675.4668 -1.9575 -2.0085 PRESSURE: 944000 -35.8241 9.11711 9.1239 9.11638 -79.9681 -6.8593 9.12424 -6.86022 -152.53 GPRESSURE: 944000 37.4522 80.0246 -2.5781 -27.1272 -91.2143 -50.9974 -13.1071 55.7303 -99.2613 PRESSAVG: 944000 8.4162 -0.122227 -21.727 -0.122211 -23.075 -1.02994 -21.727 -1.02999 13.7937 GPRESSAVG: 944000 8.59666 -0.276416 -21.3902 -0.0844461 -23.2741 -0.918456 -22.0538 -0.805378 13.7243 TIMING: 944000 CPU: 2457.21, 0.00256367/step Wall: 2457.21, 0.00256367/step, 6.44905 hours remaining, 205.406250 MB of memory in use. ENERGY: 944000 619.1853 1843.8688 1818.5469 95.0804 -212864.2354 18130.7688 0.0000 0.0000 34798.6882 -155558.0969 301.2549 -190356.7851 -155455.7281 299.6783 -89.4408 -51.0078 562629.0984 -0.2884 -0.3177 LDB: ============= START OF LOAD BALANCING ============== 2461.24 LDB: ============== END OF LOAD BALANCING =============== 2461.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2461.24 LDB: ============= START OF LOAD BALANCING ============== 2461.5 LDB: Largest compute 5797 load 0.024120 is 20.2% of average load 0.119447 LDB: Average compute 0.001364 is 1.1% of average load 0.119447 LDB: TIME 2461.5 LOAD: AVG 0.119447 MAX 0.171886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.086 MB LDB: TIME 2461.5 LOAD: AVG 0.119447 MAX 0.171886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.234 MB LDB: TIME 2461.5 LOAD: AVG 0.119447 MAX 0.171886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2461.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2461.51 PRESSURE: 945000 138.413 -55.1889 -163.814 -55.1893 245.736 -77.2717 -163.813 -77.272 319.246 GPRESSURE: 945000 149.783 -48.4462 -255.441 -28.1587 306.027 41.6085 -69.3928 -139.883 346.086 PRESSAVG: 945000 10.5901 -10.81 3.47246 -10.81 -33.9472 1.56485 3.47245 1.56487 16.532 GPRESSAVG: 945000 10.1319 -10.7072 2.98338 -11.0261 -33.5878 1.61797 3.76979 1.27063 16.7377 TIMING: 945000 CPU: 2459.81, 0.00259921/step Wall: 2459.81, 0.00259921/step, 6.53773 hours remaining, 203.542969 MB of memory in use. ENERGY: 945000 618.0092 1902.8612 1844.6537 111.9568 -213025.9591 18465.3708 0.0000 0.0000 34321.9155 -155761.1921 297.1275 -190083.1075 -155675.5235 299.1891 234.4650 267.2987 562623.9565 -2.2750 -2.2394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 945000 WRITING COORDINATES TO RESTART FILE AT STEP 945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 946000 -25.0443 -197.665 45.6103 -197.665 62.4219 -123.128 45.6108 -123.128 -117.742 GPRESSURE: 946000 -27.3849 -244.754 -29.22 -216.17 115.501 -113.007 137.249 -130.33 -71.2647 PRESSAVG: 946000 18.369 -9.87102 21.0615 -9.87104 -37.571 -9.03036 21.0615 -9.03038 39.0879 GPRESSAVG: 946000 18.3349 -9.96649 21.4292 -9.76397 -37.5748 -9.17196 20.6258 -9.10172 39.1059 TIMING: 946000 CPU: 2462.4, 0.0025855/step Wall: 2462.4, 0.0025855/step, 6.50254 hours remaining, 203.746094 MB of memory in use. ENERGY: 946000 648.5575 1921.4143 1816.0644 111.9995 -213277.0230 18192.8581 0.0000 0.0000 34428.5197 -156157.6094 298.0503 -190586.1292 -156058.9811 298.1638 -26.7880 5.6173 562968.8090 6.6286 6.6220 PRESSURE: 947000 211.804 39.3386 101.889 39.3381 200.454 -86.3041 101.889 -86.3029 7.48232 GPRESSURE: 947000 286.178 62.835 96.5758 15.7301 223.738 -91.8123 21.4108 -82.0914 14.9811 PRESSAVG: 947000 2.21785 10.5106 10.8506 10.5107 27.7567 2.5007 10.8506 2.50077 -7.84728 GPRESSAVG: 947000 2.25788 10.5411 10.9213 10.7104 27.925 2.62267 11.0582 2.28055 -8.22275 TIMING: 947000 CPU: 2464.97, 0.00257102/step Wall: 2464.97, 0.00257102/step, 6.4654 hours remaining, 203.746094 MB of memory in use. ENERGY: 947000 635.0984 1883.1224 1835.8837 107.8539 -213255.7713 18500.5557 0.0000 0.0000 34647.5395 -155645.7177 299.9464 -190293.2572 -155549.3186 298.5441 139.9136 174.9658 562295.3263 7.3758 7.3200 PRESSURE: 948000 -189.459 262.058 -26.3209 262.059 -116.352 103.676 -26.32 103.675 -72.0995 GPRESSURE: 948000 -137.068 203.968 58.8363 232.255 -46.2504 105.39 -40.043 103.044 -93.3846 PRESSAVG: 948000 23.4154 -4.03987 -4.49532 -4.03993 39.3836 2.1686 -4.49529 2.16855 -36.5455 GPRESSAVG: 948000 23.3141 -4.14165 -4.70695 -4.44303 39.3696 2.40511 -4.84725 2.12131 -36.589 TIMING: 948000 CPU: 2467.54, 0.002571/step Wall: 2467.54, 0.002571/step, 6.46465 hours remaining, 203.746094 MB of memory in use. ENERGY: 948000 628.5753 1906.0868 1843.1145 109.9588 -212676.5029 17912.7513 0.0000 0.0000 34784.1498 -155491.8664 301.1291 -190276.0163 -155401.0554 299.7791 -125.9703 -92.2343 562370.0566 8.7511 8.6982 LDB: ============= START OF LOAD BALANCING ============== 2471.56 LDB: ============== END OF LOAD BALANCING =============== 2471.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2471.57 LDB: ============= START OF LOAD BALANCING ============== 2471.82 LDB: Largest compute 5797 load 0.023821 is 20.0% of average load 0.119387 LDB: Average compute 0.001361 is 1.1% of average load 0.119387 LDB: TIME 2471.83 LOAD: AVG 0.119387 MAX 0.170659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.598 MB LDB: TIME 2471.83 LOAD: AVG 0.119387 MAX 0.170659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.668 MB LDB: TIME 2471.83 LOAD: AVG 0.119387 MAX 0.170659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2471.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2471.83 PRESSURE: 949000 156.737 -104.839 -92.0761 -104.839 -132.681 128.987 -92.0763 128.987 -89.9434 GPRESSURE: 949000 225.44 -82.2777 -61.7435 -39.7215 -82.2067 98.1636 -146.764 125.79 -117.976 PRESSAVG: 949000 -24.0075 62.0505 20.8403 62.0505 6.76311 15.7144 20.8403 15.7145 24.6846 GPRESSAVG: 949000 -24.0873 62.3359 20.2668 62.1909 6.77999 15.4002 20.9183 16.0225 24.8336 TIMING: 949000 CPU: 2470.12, 0.00258039/step Wall: 2470.12, 0.00258039/step, 6.48752 hours remaining, 204.257812 MB of memory in use. ENERGY: 949000 627.0821 1858.7505 1886.0879 105.3215 -212558.6796 17992.7072 0.0000 0.0000 34655.4613 -155433.2690 300.0150 -190088.7303 -155341.7725 299.7762 -21.9626 8.4191 561342.9956 2.4801 2.5088 PRESSURE: 950000 -233.374 -25.1737 4.3585 -25.1735 -80.7245 21.9922 4.35715 21.9926 149.424 GPRESSURE: 950000 -258.482 -8.18585 38.2212 49.946 -13.5448 -25.5284 -0.735207 27.2904 204.802 PRESSAVG: 950000 -21.5113 0.511247 -12.962 0.511237 44.2951 -10.5193 -12.962 -10.5193 -18.735 GPRESSAVG: 950000 -21.4871 0.208213 -12.9953 0.5249 44.2234 -10.6786 -13.1449 -10.5709 -18.646 TIMING: 950000 CPU: 2472.69, 0.00257132/step Wall: 2472.69, 0.00257132/step, 6.46402 hours remaining, 204.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950000 638.6650 1847.2169 1852.8865 107.5705 -212219.2618 17925.6010 0.0000 0.0000 34671.6991 -155175.6228 300.1556 -189847.3218 -155077.1786 300.3721 -54.8915 -22.4084 563139.1988 1.3496 1.3634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 950000 WRITING COORDINATES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 951000 -252.765 -20.3926 43.249 -20.3928 70.3719 47.9579 43.2493 47.9576 -85.338 GPRESSURE: 951000 -158.185 -20.8875 34.6638 19.9341 62.9025 35.8513 17.4102 11.261 -80.8459 PRESSAVG: 951000 5.88775 7.37781 -26.1975 7.37778 -7.90682 9.68509 -26.1974 9.68506 -28.8215 GPRESSAVG: 951000 5.83247 7.43639 -25.8495 7.4239 -7.59637 9.60443 -26.2887 10.2772 -29.1413 TIMING: 951000 CPU: 2475.28, 0.00258769/step Wall: 2475.28, 0.00258769/step, 6.50445 hours remaining, 204.574219 MB of memory in use. ENERGY: 951000 636.4611 1838.1186 1871.8755 115.3270 -212833.0143 18192.6880 0.0000 0.0000 34568.0616 -155610.4824 299.2584 -190178.5439 -155513.4150 299.8661 -89.2438 -58.7094 561251.3709 -10.2802 -10.3017 PRESSURE: 952000 69.7148 96.2856 -94.0559 96.2855 -252.399 45.5509 -94.0569 45.5499 -260.698 GPRESSURE: 952000 88.2826 41.7709 -86.691 81.841 -244.751 42.8268 -99.2841 3.45731 -188.82 PRESSAVG: 952000 6.69268 11.2966 -25.5096 11.2966 -13.7253 18.8803 -25.5096 18.8802 4.35267 GPRESSAVG: 952000 6.69771 11.4089 -25.4402 11.4172 -14.0087 19.1376 -25.4842 18.2572 4.58152 TIMING: 952000 CPU: 2477.85, 0.00256774/step Wall: 2477.85, 0.00256774/step, 6.45359 hours remaining, 204.574219 MB of memory in use. ENERGY: 952000 605.8999 1916.6824 1831.7311 114.0049 -212475.5726 17873.0935 0.0000 0.0000 34581.1626 -155552.9982 299.3718 -190134.1608 -155452.6036 299.5700 -147.7939 -115.0959 562165.6931 -0.8933 -0.9098 LDB: ============= START OF LOAD BALANCING ============== 2481.87 LDB: ============== END OF LOAD BALANCING =============== 2481.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2481.87 LDB: ============= START OF LOAD BALANCING ============== 2482.13 LDB: Largest compute 5797 load 0.023753 is 19.9% of average load 0.119448 LDB: Average compute 0.001361 is 1.1% of average load 0.119448 LDB: TIME 2482.14 LOAD: AVG 0.119448 MAX 0.172959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 2482.14 LOAD: AVG 0.119448 MAX 0.172959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.051 MB LDB: TIME 2482.14 LOAD: AVG 0.119448 MAX 0.172959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.051 MB LDB: ============== END OF LOAD BALANCING =============== 2482.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2482.14 PRESSURE: 953000 -421.58 -140.2 48.5115 -140.199 -54.7241 -34.4229 48.5111 -34.4229 15.8203 GPRESSURE: 953000 -361.781 -122.745 15.3743 -120.338 -8.22367 -36.067 1.55112 -65.9774 -6.6897 PRESSAVG: 953000 -13.1048 13.0273 5.72102 13.0273 -0.226354 -11.3325 5.72106 -11.3326 6.16001 GPRESSAVG: 953000 -12.8 13.2468 6.17619 12.7088 -0.358854 -11.4855 5.34378 -10.6562 5.97601 TIMING: 953000 CPU: 2480.44, 0.00259476/step Wall: 2480.44, 0.00259476/step, 6.52078 hours remaining, 205.027344 MB of memory in use. ENERGY: 953000 656.4606 1861.9429 1819.1188 102.8874 -212453.6267 17935.8178 0.0000 0.0000 34588.8289 -155488.5702 299.4381 -190077.3991 -155387.4007 299.4881 -153.4947 -125.5648 563017.1370 -2.3904 -2.3943 PRESSURE: 954000 -64.5125 90.303 -22.3191 90.3025 260.746 18.246 -22.3187 18.2488 207.616 GPRESSURE: 954000 21.4454 167.072 -46.5826 48.0262 296.959 116.051 -66.9288 16.9123 173.651 PRESSAVG: 954000 -13.5905 7.86401 -29.588 7.86401 21.6182 -12.8884 -29.588 -12.8884 -19.3838 GPRESSAVG: 954000 -13.5286 7.75058 -29.5175 7.9734 21.6597 -12.6097 -29.4243 -12.8255 -19.3538 TIMING: 954000 CPU: 2483.03, 0.0025824/step Wall: 2483.03, 0.0025824/step, 6.48899 hours remaining, 205.027344 MB of memory in use. ENERGY: 954000 636.4317 1856.0023 1820.3334 102.3435 -212523.6138 18346.4246 0.0000 0.0000 34338.9293 -155423.1489 297.2747 -189762.0782 -155330.1246 299.8751 134.6165 164.0187 564692.8426 -3.7854 -3.7409 PRESSURE: 955000 386.031 -7.34305 81.9252 -7.3436 19.9613 136.506 81.9245 136.506 154.356 GPRESSURE: 955000 419.965 38.2276 70.5549 29.6676 71.7204 213.907 155.323 109.922 163.795 PRESSAVG: 955000 -15.8327 2.18584 -39.3044 2.18584 16.4592 12.7763 -39.3044 12.7763 -3.69819 GPRESSAVG: 955000 -15.9306 1.87141 -39.5496 2.55475 16.7467 12.7931 -39.3907 11.7855 -3.81686 TIMING: 955000 CPU: 2485.59, 0.00256875/step Wall: 2485.59, 0.00256875/step, 6.454 hours remaining, 205.027344 MB of memory in use. ENERGY: 955000 637.6998 1798.7755 1853.9370 108.1887 -213205.3967 18473.9587 0.0000 0.0000 34949.7940 -155383.0429 302.5631 -190332.8369 -155286.1902 300.2247 186.7829 218.4935 562216.0438 -1.0239 -1.0002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 955000 WRITING COORDINATES TO RESTART FILE AT STEP 955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 956000 -59.8279 -76.1892 123.87 -76.1904 -301.061 238.381 123.869 238.382 23.8205 GPRESSURE: 956000 20.1149 -62.6419 130.316 -36.6529 -294.506 285.658 140.071 118.395 37.3673 PRESSAVG: 956000 -23.6517 3.20652 25.1252 3.20653 -24.2365 15.3196 25.1252 15.3196 33.3901 GPRESSAVG: 956000 -23.943 3.85558 24.5713 3.21361 -23.8031 15.1817 25.4324 15.7784 33.4192 TIMING: 956000 CPU: 2488.26, 0.00266525/step Wall: 2488.26, 0.00266525/step, 6.69569 hours remaining, 205.027344 MB of memory in use. ENERGY: 956000 641.3549 1858.0640 1848.9175 100.4034 -212468.2506 17984.0780 0.0000 0.0000 34825.4836 -155209.9492 301.4869 -190035.4328 -155115.2878 300.4061 -112.3563 -79.0079 562383.5145 -4.8327 -4.7757 LDB: ============= START OF LOAD BALANCING ============== 2492.28 LDB: ============== END OF LOAD BALANCING =============== 2492.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2492.28 LDB: ============= START OF LOAD BALANCING ============== 2492.54 LDB: Largest compute 5797 load 0.023778 is 19.9% of average load 0.119506 LDB: Average compute 0.001362 is 1.1% of average load 0.119506 LDB: TIME 2492.54 LOAD: AVG 0.119506 MAX 0.170933 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.438 MB LDB: TIME 2492.54 LOAD: AVG 0.119506 MAX 0.170933 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.438 MB LDB: TIME 2492.54 LOAD: AVG 0.119506 MAX 0.170933 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2492.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2492.55 PRESSURE: 957000 132.871 -83.5909 -65.1371 -83.5897 163.805 -52.8403 -65.1369 -52.8407 82.3779 GPRESSURE: 957000 157.446 -12.0321 3.51551 -17.2248 179.142 -116.734 -134.098 -47.6915 142.412 PRESSAVG: 957000 17.5927 -39.6214 -14.5533 -39.6214 8.1613 -29.945 -14.5533 -29.945 -26.0363 GPRESSAVG: 957000 18.019 -40.1484 -14.0664 -39.6324 8.04777 -30.191 -14.7917 -29.9737 -26.4116 TIMING: 957000 CPU: 2490.85, 0.00258957/step Wall: 2490.85, 0.00258957/step, 6.50485 hours remaining, 204.882812 MB of memory in use. ENERGY: 957000 671.0476 1835.9475 1839.1968 107.7337 -213224.6141 18481.2574 0.0000 0.0000 34669.4058 -155620.0253 300.1357 -190289.4311 -155523.4657 300.0657 126.3511 159.6665 562638.3674 -0.0941 -0.1149 PRESSURE: 958000 68.7621 -185.056 -7.08405 -185.056 -266.841 121.834 -7.08327 121.833 -186.669 GPRESSURE: 958000 92.5346 -164.711 57.3647 -211.772 -215.842 141.687 -0.980068 106.625 -153.121 PRESSAVG: 958000 2.30922 -7.54739 -0.170569 -7.54736 16.8326 -19.2023 -0.170542 -19.2023 -9.00508 GPRESSAVG: 958000 2.20423 -7.39519 -0.286483 -7.65756 16.8498 -19.1541 -0.0939723 -19.0886 -8.88015 TIMING: 958000 CPU: 2493.42, 0.00257402/step Wall: 2493.42, 0.00257402/step, 6.46509 hours remaining, 205.085938 MB of memory in use. ENERGY: 958000 680.3762 1938.6251 1846.1413 107.5971 -212729.6030 18039.7755 0.0000 0.0000 34674.3943 -155442.6935 300.1789 -190117.0878 -155348.5424 300.0643 -128.2494 -92.1428 563427.9537 3.3789 3.3913 PRESSURE: 959000 9.78977 26.1766 -130.59 26.1764 11.4822 2.48752 -130.59 2.4885 -281.817 GPRESSURE: 959000 17.1066 -15.6944 -107.566 23.2054 55.9551 22.2668 -91.5426 -0.883896 -248.619 PRESSAVG: 959000 20.5377 -14.758 3.08672 -14.7581 -41.9911 -7.06634 3.0867 -7.06636 35.9834 GPRESSAVG: 959000 20.5068 -14.858 2.77645 -14.7723 -41.9072 -6.82743 3.13482 -6.95382 35.9935 TIMING: 959000 CPU: 2495.99, 0.0025689/step Wall: 2495.99, 0.0025689/step, 6.4515 hours remaining, 205.085938 MB of memory in use. ENERGY: 959000 633.4552 1882.1102 1851.8740 115.3962 -212236.6428 18012.8173 0.0000 0.0000 34775.1824 -154965.8075 301.0514 -189740.9899 -154869.9641 300.7732 -86.8484 -58.5190 563492.3441 4.8433 4.8643 PRESSURE: 960000 70.8526 -122.909 -129.024 -122.909 -334.904 31.1243 -129.022 31.1253 -185.099 GPRESSURE: 960000 128.817 -136.94 -87.6617 -138.979 -322.681 40.3594 -127.171 63.1371 -142.827 PRESSAVG: 960000 -10.4225 2.53771 -5.93599 2.53766 -15.9289 -22.4443 -5.936 -22.4443 32.2364 GPRESSAVG: 960000 -10.5963 2.18018 -5.86384 3.08788 -16.084 -22.5789 -6.30269 -22.6116 32.3108 TIMING: 960000 CPU: 2498.57, 0.00257546/step Wall: 2498.57, 0.00257546/step, 6.46728 hours remaining, 205.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960000 641.0966 1900.2855 1846.2692 111.5801 -212345.1315 17848.9996 0.0000 0.0000 34763.3381 -155233.5623 300.9489 -189996.9004 -155134.4514 301.3409 -149.7166 -112.2301 562849.0822 1.9616 1.8768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 960000 WRITING COORDINATES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2502.61 LDB: ============== END OF LOAD BALANCING =============== 2502.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2502.61 LDB: ============= START OF LOAD BALANCING ============== 2502.87 LDB: Largest compute 5796 load 0.023878 is 20.0% of average load 0.119326 LDB: Average compute 0.001362 is 1.1% of average load 0.119326 LDB: TIME 2502.87 LOAD: AVG 0.119326 MAX 0.17454 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.375 MB LDB: TIME 2502.87 LOAD: AVG 0.119326 MAX 0.17454 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.375 MB LDB: TIME 2502.87 LOAD: AVG 0.119326 MAX 0.17454 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.375 MB LDB: ============== END OF LOAD BALANCING =============== 2502.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2502.88 PRESSURE: 961000 -145.776 59.032 92.543 59.0316 -59.2277 -21.0839 92.5423 -21.0836 119.151 GPRESSURE: 961000 -92.0402 9.49815 18.9348 25.2531 -8.95126 15.3647 132.315 -1.70896 110.68 PRESSAVG: 961000 3.14442 22.6303 -2.74235 22.6303 3.4181 8.03799 -2.74236 8.03804 0.0432598 GPRESSAVG: 961000 3.2839 22.7873 -2.84851 22.4788 3.42082 7.94201 -2.51933 8.10291 0.0562049 TIMING: 961000 CPU: 2501.18, 0.00260745/step Wall: 2501.18, 0.00260745/step, 6.54688 hours remaining, 204.257812 MB of memory in use. ENERGY: 961000 654.9957 1800.6913 1845.9656 105.2899 -212548.7904 18024.9345 0.0000 0.0000 34677.6856 -155439.2278 300.2074 -190116.9134 -155343.2915 300.6211 -28.6178 3.2295 563350.7920 2.2019 2.2536 PRESSURE: 962000 -76.2925 78.2167 -69.6098 78.2163 -46.5472 -116.155 -69.6105 -116.156 -379.761 GPRESSURE: 962000 -53.5441 130.224 -71.731 43.5173 4.02511 -48.606 -95.6205 -148.434 -353.23 PRESSAVG: 962000 -9.87069 1.50827 26.3039 1.50831 16.8427 -16.7241 26.3039 -16.7241 3.9151 GPRESSAVG: 962000 -9.96346 1.7096 26.4678 1.29081 16.86 -16.5154 26.2499 -17.0612 3.96073 TIMING: 962000 CPU: 2503.75, 0.00257324/step Wall: 2503.75, 0.00257324/step, 6.46027 hours remaining, 204.515625 MB of memory in use. ENERGY: 962000 630.6141 1871.6628 1842.9597 107.4958 -212818.6875 18096.5144 0.0000 0.0000 34536.9067 -155732.5342 298.9887 -190269.4408 -155627.8301 299.8008 -167.5335 -134.2496 564333.5086 3.6290 3.6191 PRESSURE: 963000 -462.443 -0.878645 -51.0008 -0.879558 18.2715 -45.4872 -51.0011 -45.4874 290.514 GPRESSURE: 963000 -457.451 44.8309 -111.281 -55.6261 90.764 -77.2789 10.732 -70.3124 313.987 PRESSAVG: 963000 -17.3089 39.1675 12.6519 39.1675 36.4203 -8.12547 12.652 -8.12548 -10.0106 GPRESSAVG: 963000 -17.3229 39.2089 12.4529 39.1512 36.488 -7.59347 12.437 -8.11255 -10.0473 TIMING: 963000 CPU: 2506.32, 0.0025686/step Wall: 2506.32, 0.0025686/step, 6.44789 hours remaining, 204.515625 MB of memory in use. ENERGY: 963000 580.0408 1879.1748 1855.9702 117.9363 -212745.6634 18034.2434 0.0000 0.0000 34629.8273 -155648.4706 299.7931 -190278.2979 -155546.9270 299.1506 -51.2193 -17.5669 562876.3229 3.0336 3.0392 PRESSURE: 964000 -27.3789 -23.0948 -82.0338 -23.0951 94.7533 -164.697 -82.0353 -164.696 -54.7276 GPRESSURE: 964000 -70.492 -96.1675 -31.3659 -37.1024 151.143 -99.1593 -138.166 -282.877 24.6724 PRESSAVG: 964000 -4.60431 8.28201 22.872 8.282 -5.73527 -10.1153 22.872 -10.1153 -7.95241 GPRESSAVG: 964000 -4.76699 8.31289 22.7275 8.3066 -5.78592 -10.6205 23.0629 -10.0346 -7.85028 TIMING: 964000 CPU: 2508.89, 0.00256857/step Wall: 2508.89, 0.00256857/step, 6.44712 hours remaining, 204.515625 MB of memory in use. ENERGY: 964000 647.5253 1881.7874 1869.3699 107.8026 -212763.7387 18207.6003 0.0000 0.0000 34519.3523 -155530.3009 298.8367 -190049.6532 -155435.5145 299.1159 4.2156 35.1077 563020.7625 -6.0973 -6.1344 LDB: ============= START OF LOAD BALANCING ============== 2512.91 LDB: ============== END OF LOAD BALANCING =============== 2512.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2512.91 LDB: ============= START OF LOAD BALANCING ============== 2513.17 LDB: Largest compute 5797 load 0.024089 is 20.2% of average load 0.119318 LDB: Average compute 0.001365 is 1.1% of average load 0.119318 LDB: TIME 2513.17 LOAD: AVG 0.119318 MAX 0.172991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.797 MB LDB: TIME 2513.17 LOAD: AVG 0.119318 MAX 0.172991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: TIME 2513.17 LOAD: AVG 0.119318 MAX 0.172991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2513.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2513.18 PRESSURE: 965000 148.459 40.318 -49.8731 40.3183 339.789 -85.3696 -49.8733 -85.3707 351.593 GPRESSURE: 965000 200.031 84.0715 -50.7306 -83.6597 407.186 -72.8723 -140.859 -115.834 331.85 PRESSAVG: 965000 2.61312 3.93452 -40.0849 3.93453 -22.382 -2.77333 -40.0849 -2.77333 32.1184 GPRESSAVG: 965000 2.7204 3.63848 -40.0865 4.29617 -22.2285 -2.86337 -40.0543 -2.55447 31.9277 TIMING: 965000 CPU: 2511.48, 0.00259168/step Wall: 2511.48, 0.00259168/step, 6.50441 hours remaining, 204.757812 MB of memory in use. ENERGY: 965000 638.8238 1866.3140 1847.0694 102.7764 -213490.2743 18671.5436 0.0000 0.0000 34634.1691 -155729.5781 299.8307 -190363.7472 -155644.3599 299.5502 279.9468 313.0223 561278.6832 4.1165 4.1399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 965000 WRITING COORDINATES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 966000 -273.826 2.91499 -177.286 2.91577 22.6822 67.3875 -177.285 67.3866 -55.206 GPRESSURE: 966000 -243.922 132.676 -93.0193 -122.867 43.7135 115.899 -251.163 64.0761 -1.15748 PRESSAVG: 966000 -1.24157 -5.81716 10.2112 -5.81714 27.7475 -18.0596 10.2112 -18.0596 -23.1642 GPRESSAVG: 966000 -1.1078 -5.48277 10.5429 -6.26371 27.6876 -18.5392 10.3415 -17.7449 -23.0529 TIMING: 966000 CPU: 2514.07, 0.00259092/step Wall: 2514.07, 0.00259092/step, 6.50178 hours remaining, 204.960938 MB of memory in use. ENERGY: 966000 700.8646 1873.1875 1838.2188 101.4225 -213046.7638 18295.7485 0.0000 0.0000 34415.2868 -155822.0350 297.9358 -190237.3218 -155731.2002 299.2931 -102.1167 -67.1220 563688.0107 1.1139 1.1756 PRESSURE: 967000 -144.583 39.3209 64.1484 39.322 -229.569 23.8481 64.148 23.8481 -30.9142 GPRESSURE: 967000 -102.828 10.501 11.221 39.7778 -190.924 -27.9106 51.1381 -11.052 -18.7246 PRESSAVG: 967000 19.3583 -3.74561 -0.719485 -3.74559 -18.8517 -16.4573 -0.719512 -16.4572 -5.66467 GPRESSAVG: 967000 19.3831 -3.87081 -0.660478 -3.824 -18.9407 -16.1223 -0.589731 -16.8398 -5.57288 TIMING: 967000 CPU: 2516.64, 0.00257206/step Wall: 2516.64, 0.00257206/step, 6.45374 hours remaining, 204.960938 MB of memory in use. ENERGY: 967000 645.0530 1837.4560 1838.3081 101.9551 -212789.1124 18087.3524 0.0000 0.0000 34289.4016 -155989.5861 296.8460 -190278.9877 -155898.3832 298.9572 -135.0220 -104.1588 561696.5270 -1.7193 -1.7102 PRESSURE: 968000 -126.269 39.6489 -10.0601 39.6487 123.777 -62.822 -10.0591 -62.8232 69.9578 GPRESSURE: 968000 -158.12 -1.82757 -52.6586 93.7476 132.998 -67.3905 -79.2029 -95.3181 186.759 PRESSAVG: 968000 26.5562 1.07212 11.9733 1.07216 36.5404 -18.4042 11.9733 -18.4042 -35.9846 GPRESSAVG: 968000 26.254 1.76535 11.7899 1.11145 36.947 -19.0121 12.3042 -17.8609 -35.9386 TIMING: 968000 CPU: 2519.21, 0.00257315/step Wall: 2519.21, 0.00257315/step, 6.45574 hours remaining, 204.960938 MB of memory in use. ENERGY: 968000 636.3386 1850.7782 1823.9624 101.7091 -212921.4908 18013.7257 0.0000 0.0000 34624.0545 -155870.9223 299.7431 -190494.9767 -155773.9548 298.4730 22.4887 53.8787 559690.9024 9.0373 9.0875 LDB: ============= START OF LOAD BALANCING ============== 2523.23 LDB: ============== END OF LOAD BALANCING =============== 2523.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2523.24 LDB: ============= START OF LOAD BALANCING ============== 2523.49 LDB: Largest compute 5797 load 0.023717 is 19.9% of average load 0.119419 LDB: Average compute 0.001361 is 1.1% of average load 0.119419 LDB: TIME 2523.5 LOAD: AVG 0.119419 MAX 0.172637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.18 MB LDB: TIME 2523.5 LOAD: AVG 0.119419 MAX 0.172637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.18 MB LDB: TIME 2523.5 LOAD: AVG 0.119419 MAX 0.172637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.18 MB LDB: ============== END OF LOAD BALANCING =============== 2523.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2523.5 PRESSURE: 969000 -30.2069 104.853 144.627 104.853 -92.2227 54.6985 144.627 54.6984 278.423 GPRESSURE: 969000 68.5297 126.034 163.223 116.823 -89.634 2.13409 126.627 54.4524 270.597 PRESSAVG: 969000 35.0759 5.90728 -11.292 5.90727 -18.2537 12.2349 -11.292 12.2349 -8.94744 GPRESSAVG: 969000 35.2946 5.22553 -11.1852 5.95987 -18.5364 12.264 -11.611 12.2757 -9.02155 TIMING: 969000 CPU: 2521.79, 0.00258051/step Wall: 2521.79, 0.00258051/step, 6.47349 hours remaining, 206.550781 MB of memory in use. ENERGY: 969000 633.6421 1887.4242 1803.1271 120.8556 -213077.2896 18306.6719 0.0000 0.0000 34758.1991 -155567.3696 300.9044 -190325.5687 -155470.3114 299.5307 51.9979 83.1642 562195.5055 2.6249 2.5789 PRESSURE: 970000 -97.4588 -32.7926 -80.2906 -32.7922 -208.613 -79.2748 -80.2897 -79.2755 -49.2998 GPRESSURE: 970000 -92.4283 -47.4445 -61.8535 46.117 -117.248 -71.0016 -76.0472 -10.7183 -29.6025 PRESSAVG: 970000 9.6179 -1.80822 29.1097 -1.80818 9.78038 -9.85332 29.1097 -9.85328 4.49359 GPRESSAVG: 970000 9.78599 -1.77525 29.2355 -1.79206 9.73533 -9.15807 29.2894 -9.81076 4.42404 TIMING: 970000 CPU: 2524.37, 0.00257136/step Wall: 2524.37, 0.00257136/step, 6.44983 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970000 698.7132 1820.5996 1853.9517 110.4259 -213072.0204 18160.8680 0.0000 0.0000 34688.8850 -155738.5769 300.3043 -190427.4619 -155642.1517 299.2749 -118.4574 -79.7597 561640.4735 7.9640 7.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 970000 WRITING COORDINATES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 971000 15.7837 89.7909 108.664 89.791 -30.7725 -158.099 108.664 -158.099 -158.606 GPRESSURE: 971000 36.2128 106.25 121.123 83.8196 39.7791 -160.166 62.0119 -134.936 -145.708 PRESSAVG: 971000 -15.7622 11.3729 -7.42818 11.3729 2.80485 7.02578 -7.4282 7.02576 10.7596 GPRESSAVG: 971000 -15.8222 11.4569 -7.55292 11.3221 3.29884 6.5715 -7.3925 6.95578 10.5317 TIMING: 971000 CPU: 2527.05, 0.00268644/step Wall: 2527.05, 0.00268644/step, 6.73774 hours remaining, 206.550781 MB of memory in use. ENERGY: 971000 633.5887 1876.1105 1817.7597 101.3306 -212944.8415 18162.1825 0.0000 0.0000 34695.9931 -155657.8764 300.3659 -190353.8695 -155570.0424 298.9384 -57.8651 -23.2386 561674.6073 -0.7326 -0.6639 PRESSURE: 972000 104.473 -109.098 63.1589 -109.097 28.883 82.4173 63.1591 82.4172 -212.668 GPRESSURE: 972000 173.558 -133.977 70.2478 -94.1974 29.106 46.1778 65.6275 53.4982 -175.813 PRESSAVG: 972000 -4.68959 -2.07832 -0.445565 -2.07832 -9.86454 23.2828 -0.445515 23.2828 -8.31416 GPRESSAVG: 972000 -4.66799 -2.49406 -0.946762 -2.01221 -10.0493 23.5645 0.0184586 23.5305 -8.389 TIMING: 972000 CPU: 2529.62, 0.00257167/step Wall: 2529.62, 0.00257167/step, 6.44917 hours remaining, 206.550781 MB of memory in use. ENERGY: 972000 679.0006 1853.1909 1865.7071 115.5925 -213150.4610 18222.3758 0.0000 0.0000 34451.0606 -155963.5334 298.2455 -190414.5941 -155874.2476 298.8001 -26.4375 8.9505 562597.9883 -7.6228 -7.7021 LDB: ============= START OF LOAD BALANCING ============== 2533.65 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2533.65 LDB: =============== DONE WITH MIGRATION ================ 2533.65 LDB: ============= START OF LOAD BALANCING ============== 2533.91 LDB: Largest compute 5797 load 0.023466 is 19.7% of average load 0.119382 LDB: Average compute 0.001363 is 1.1% of average load 0.119382 LDB: TIME 2533.91 LOAD: AVG 0.119382 MAX 0.171652 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.578 MB LDB: TIME 2533.91 LOAD: AVG 0.119382 MAX 0.171652 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.824 MB LDB: TIME 2533.91 LOAD: AVG 0.119382 MAX 0.171652 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2533.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2533.92 PRESSURE: 973000 -152.644 -5.04041 -212.76 -5.04005 -91.4305 125.752 -212.759 125.751 -8.83096 GPRESSURE: 973000 -77.4567 108.547 -153.463 -64.7353 -47.395 102.29 -222.705 269.296 -35.225 PRESSAVG: 973000 13.7779 -6.91757 -31.7741 -6.91754 25.1619 3.68849 -31.7741 3.6885 -16.9313 GPRESSAVG: 973000 13.681 -6.38203 -31.4263 -6.70255 24.9152 4.0186 -32.42 3.32969 -16.7167 TIMING: 973000 CPU: 2532.21, 0.0025903/step Wall: 2532.21, 0.0025903/step, 6.49517 hours remaining, 205.855469 MB of memory in use. ENERGY: 973000 653.6503 1871.7162 1850.2659 110.5690 -213550.9406 18299.2273 0.0000 0.0000 34638.8891 -156126.6227 299.8715 -190765.5119 -156031.4258 297.9527 -84.3019 -53.3589 562873.1486 7.3362 7.2932 PRESSURE: 974000 64.2835 -62.5074 16.9425 -62.5065 51.1233 -69.9891 16.9431 -69.9878 81.477 GPRESSURE: 974000 69.9562 -135.874 -2.53023 -21.2653 45.3399 -43.7867 3.9112 -71.9503 157.662 PRESSAVG: 974000 0.995348 5.70129 -11.087 5.7013 -22.8612 19.117 -11.0869 19.117 31.041 GPRESSAVG: 974000 0.695155 5.56754 -11.2957 6.02168 -22.9077 18.505 -10.77 19.2761 31.1552 TIMING: 974000 CPU: 2534.79, 0.00257898/step Wall: 2534.79, 0.00257898/step, 6.46608 hours remaining, 205.980469 MB of memory in use. ENERGY: 974000 667.5925 1907.5823 1841.9376 99.9916 -213929.3323 18558.4663 0.0000 0.0000 34716.9054 -156136.8565 300.5469 -190853.7619 -156043.1686 298.1348 65.6279 90.9862 560677.1408 3.0584 2.9809 PRESSURE: 975000 -51.1765 77.2166 -283.862 77.2167 291.553 65.7924 -283.862 65.7915 -51.6431 GPRESSURE: 975000 -29.9138 47.397 -258.46 82.855 333.7 104.1 -339.76 36.9962 -23.0698 PRESSAVG: 975000 -11.5581 -24.0813 4.11914 -24.0813 -8.03685 6.09395 4.11917 6.09399 11.0905 GPRESSAVG: 975000 -11.5538 -24.5368 3.8505 -24.4679 -7.82845 6.14516 4.04492 5.95536 11.0775 TIMING: 975000 CPU: 2537.37, 0.00257855/step Wall: 2537.37, 0.00257855/step, 6.46428 hours remaining, 205.980469 MB of memory in use. ENERGY: 975000 645.7169 1844.8927 1828.8145 96.5041 -213384.0045 18309.0830 0.0000 0.0000 34369.4865 -156289.5069 297.5393 -190658.9934 -156194.7183 298.0011 62.9110 93.5722 562009.2979 -2.8348 -2.7682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 975000 WRITING COORDINATES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 976000 -178.8 55.6999 46.16 55.7002 103.96 -24.4278 46.1601 -24.4286 -166.444 GPRESSURE: 976000 -110.472 37.089 36.5448 8.1982 129.947 -60.4856 4.93949 22.3464 -169.831 PRESSAVG: 976000 -16.4388 9.52539 8.0595 9.5254 26.2013 6.63626 8.05953 6.63621 5.40991 GPRESSAVG: 976000 -16.2271 9.84742 8.23569 10.133 26.2851 7.02911 7.94764 6.20455 5.02594 TIMING: 976000 CPU: 2539.96, 0.00258596/step Wall: 2539.96, 0.00258596/step, 6.48214 hours remaining, 205.980469 MB of memory in use. ENERGY: 976000 637.1470 1879.9237 1839.3620 115.8107 -212989.6494 18109.7227 0.0000 0.0000 34369.3482 -156038.3352 297.5381 -190407.6834 -155939.9131 298.2344 -80.4280 -50.1184 561554.7256 5.0575 5.0280 LDB: ============= START OF LOAD BALANCING ============== 2543.98 LDB: ============== END OF LOAD BALANCING =============== 2543.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2543.98 LDB: ============= START OF LOAD BALANCING ============== 2544.24 LDB: Largest compute 5797 load 0.024797 is 20.8% of average load 0.119383 LDB: Average compute 0.001364 is 1.1% of average load 0.119383 LDB: TIME 2544.24 LOAD: AVG 0.119383 MAX 0.172352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.574 MB LDB: TIME 2544.25 LOAD: AVG 0.119383 MAX 0.172352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.598 MB LDB: TIME 2544.25 LOAD: AVG 0.119383 MAX 0.172352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2544.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2544.25 PRESSURE: 977000 -13.587 -65.5822 -74.0989 -65.5827 -45.9277 -62.6632 -74.1002 -62.6628 -22.2234 GPRESSURE: 977000 -8.09754 -72.5708 -187.264 -78.453 2.6317 13.7121 -35.9743 -62.3298 25.963 PRESSAVG: 977000 -19.0471 12.9424 0.436263 12.9425 5.42931 -29.2993 0.436275 -29.2993 8.40725 GPRESSAVG: 977000 -19.3126 12.7667 0.704646 12.3126 5.74947 -29.35 0.509625 -29.0819 8.47557 TIMING: 977000 CPU: 2542.55, 0.00259122/step Wall: 2542.55, 0.00259122/step, 6.49461 hours remaining, 206.058594 MB of memory in use. ENERGY: 977000 648.7061 1872.7118 1836.3045 108.1109 -213183.9378 18380.2433 0.0000 0.0000 34395.3307 -155942.5304 297.7630 -190337.8611 -155851.5945 298.0454 -27.2460 6.8324 565125.9750 -1.7368 -1.6958 PRESSURE: 978000 163.478 -156.133 -85.5492 -156.133 4.37863 145.93 -85.5482 145.93 -11.6999 GPRESSURE: 978000 217.899 -140.257 -120.796 -188.475 53.8425 127.577 -3.63101 153.086 -8.84347 PRESSAVG: 978000 -3.56721 -1.66651 5.45457 -1.66654 -23.0234 14.0727 5.45455 14.0727 22.4682 GPRESSAVG: 978000 -3.24215 -1.74369 5.50719 -1.47132 -23.3086 14.0112 5.43555 14.0492 22.4853 TIMING: 978000 CPU: 2545.12, 0.0025737/step Wall: 2545.12, 0.0025737/step, 6.44998 hours remaining, 206.070312 MB of memory in use. ENERGY: 978000 625.4863 1891.5800 1834.4950 103.5139 -213076.4551 18359.6270 0.0000 0.0000 34355.2068 -155906.5460 297.4157 -190261.7529 -155813.0368 298.7777 52.0524 87.6325 562492.1013 -1.3741 -1.3552 PRESSURE: 979000 178.139 151.335 108.778 151.335 -318.584 45.9677 108.777 45.9681 -267.875 GPRESSURE: 979000 178.258 174.74 85.6972 189.611 -259.91 -47.302 86.2121 136.021 -236.59 PRESSAVG: 979000 16.2393 6.95787 -50.9419 6.95785 -32.5231 -11.5773 -50.9419 -11.5773 -9.50253 GPRESSAVG: 979000 16.2976 7.51791 -50.7151 6.68936 -32.3532 -11.628 -51.2376 -11.3326 -9.83299 TIMING: 979000 CPU: 2547.71, 0.00258422/step Wall: 2547.71, 0.00258422/step, 6.47562 hours remaining, 206.070312 MB of memory in use. ENERGY: 979000 670.5996 1863.1309 1846.9866 106.4333 -212786.2768 18026.9184 0.0000 0.0000 34588.7128 -155683.4952 299.4371 -190272.2080 -155588.2381 299.0929 -136.1066 -106.0807 562606.5502 -8.5954 -8.6295 PRESSURE: 980000 169.493 -86.8496 -4.51071 -86.8485 251.84 -5.57671 -4.51117 -5.57805 177.824 GPRESSURE: 980000 187.519 -93.1533 -81.1474 -20.7304 281.424 5.64321 126.664 34.6242 225.763 PRESSAVG: 980000 48.8463 22.6988 11.6611 22.6989 -32.8992 -12.4792 11.6611 -12.4792 -14.6995 GPRESSAVG: 980000 48.5451 22.2804 11.5366 22.9369 -32.9454 -12.5125 11.8005 -12.7571 -14.6357 TIMING: 980000 CPU: 2550.29, 0.00258511/step Wall: 2550.29, 0.00258511/step, 6.47713 hours remaining, 206.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980000 642.7521 1896.2753 1847.5081 110.8180 -212917.5233 18225.9042 0.0000 0.0000 34738.1838 -155456.0819 300.7311 -190194.2657 -155362.2775 300.3269 199.7189 231.5684 560862.9090 0.4159 0.3213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 980000 WRITING COORDINATES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2554.33 LDB: ============== END OF LOAD BALANCING =============== 2554.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2554.33 LDB: ============= START OF LOAD BALANCING ============== 2554.59 LDB: Largest compute 5797 load 0.024652 is 20.6% of average load 0.119409 LDB: Average compute 0.001361 is 1.1% of average load 0.119409 LDB: TIME 2554.59 LOAD: AVG 0.119409 MAX 0.172123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.406 MB LDB: TIME 2554.59 LOAD: AVG 0.119409 MAX 0.172123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.609 MB LDB: TIME 2554.59 LOAD: AVG 0.119409 MAX 0.172123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.609 MB LDB: ============== END OF LOAD BALANCING =============== 2554.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2554.6 PRESSURE: 981000 -90.1181 7.65618 -98.9549 7.65739 -15.5377 -128.063 -98.9557 -128.063 127.717 GPRESSURE: 981000 -24.6239 30.2122 -135.799 -19.7012 -44.623 -138.987 9.04191 -136.755 192.381 PRESSAVG: 981000 -3.51091 17.1358 15.8884 17.1358 36.4887 -18.4392 15.8884 -18.4392 -26.6825 GPRESSAVG: 981000 -3.32726 17.2355 15.6464 17.2027 36.1327 -18.138 16.2922 -18.5074 -26.8867 TIMING: 981000 CPU: 2552.9, 0.00260729/step Wall: 2552.9, 0.00260729/step, 6.53199 hours remaining, 205.718750 MB of memory in use. ENERGY: 981000 614.4220 1917.0129 1845.4085 111.8406 -212711.9420 18011.1319 0.0000 0.0000 34336.8678 -155875.2583 297.2569 -190212.1261 -155782.5106 299.3480 7.3536 41.0447 561279.4538 2.0984 1.9729 PRESSURE: 982000 18.9414 -34.2082 -61.5601 -34.2086 21.3054 5.76608 -61.561 5.766 340.073 GPRESSURE: 982000 66.0445 -68.8961 17.7862 50.7828 41.137 43.7419 -39.9826 -10.0829 380.465 PRESSAVG: 982000 -0.801257 7.81769 -6.93045 7.81766 26.6045 -0.595869 -6.93046 -0.595841 -11.2404 GPRESSAVG: 982000 -1.1792 7.4817 -6.7111 7.81488 26.8091 -0.629998 -7.36953 -0.352788 -11.0041 TIMING: 982000 CPU: 2555.48, 0.0025822/step Wall: 2555.48, 0.0025822/step, 6.46842 hours remaining, 205.921875 MB of memory in use. ENERGY: 982000 650.7512 1827.9185 1852.6561 116.6417 -213282.8313 18530.8741 0.0000 0.0000 34559.8552 -155744.1345 299.1873 -190303.9897 -155658.3406 299.4289 126.7731 162.5489 560199.9963 4.8543 4.8753 PRESSURE: 983000 1.29042 -172.813 -213.606 -172.814 -61.0109 102.396 -213.607 102.396 -204.306 GPRESSURE: 983000 50.2884 -125.347 -256.694 -201.807 -48.8432 162.986 -159.057 23.8032 -161.027 PRESSAVG: 983000 20.4831 5.93044 -6.56786 5.9304 -21.8264 11.2436 -6.56784 11.2436 -6.98723 GPRESSAVG: 983000 20.6872 5.94997 -6.54265 5.68347 -21.7835 10.8689 -6.11338 11.3627 -7.22518 TIMING: 983000 CPU: 2558.05, 0.00257229/step Wall: 2558.05, 0.00257229/step, 6.44288 hours remaining, 206.125000 MB of memory in use. ENERGY: 983000 619.3614 1874.5283 1852.5481 104.7717 -212525.6933 17771.6035 0.0000 0.0000 34527.3720 -155775.5084 298.9061 -190302.8804 -155681.9468 299.2076 -88.0090 -53.1941 562885.7186 -2.7768 -2.7738 PRESSURE: 984000 -306.239 2.58667 -134.014 2.58777 -243.928 168.487 -134.014 168.487 -295.244 GPRESSURE: 984000 -249.066 151.929 -88.8335 -23.9714 -211.177 253.958 -155.58 133.53 -298.311 PRESSAVG: 984000 -23.2847 -12.5261 -11.5622 -12.5261 42.9976 -6.54825 -11.5623 -6.54826 -14.4954 GPRESSAVG: 984000 -23.2627 -11.8184 -11.237 -12.8118 43.1237 -5.87369 -11.9857 -6.79724 -14.7437 TIMING: 984000 CPU: 2560.62, 0.00257131/step Wall: 2560.62, 0.00257131/step, 6.43969 hours remaining, 206.125000 MB of memory in use. ENERGY: 984000 650.3451 1879.1574 1812.5858 105.3693 -212620.9617 17712.2298 0.0000 0.0000 34731.8990 -155729.3753 300.6767 -190461.2743 -155631.7467 299.1712 -281.8039 -252.8513 561134.3468 1.7392 1.7057 LDB: ============= START OF LOAD BALANCING ============== 2564.65 LDB: ============== END OF LOAD BALANCING =============== 2564.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2564.65 LDB: ============= START OF LOAD BALANCING ============== 2564.91 LDB: Largest compute 5797 load 0.022867 is 19.2% of average load 0.119353 LDB: Average compute 0.001361 is 1.1% of average load 0.119353 LDB: TIME 2564.91 LOAD: AVG 0.119353 MAX 0.17092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.406 MB LDB: TIME 2564.91 LOAD: AVG 0.119353 MAX 0.17092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: TIME 2564.91 LOAD: AVG 0.119353 MAX 0.17092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2564.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2564.92 PRESSURE: 985000 -90.997 251.13 -98.5061 251.131 255.469 35.5839 -98.5058 35.5857 194.768 GPRESSURE: 985000 8.93673 272.384 -71.2379 231.491 227.951 -39.6406 -107.436 31.1644 227.619 PRESSAVG: 985000 5.318 -29.6873 -15.9997 -29.6874 35.3981 16.1504 -15.9997 16.1504 -38.0575 GPRESSAVG: 985000 5.30049 -30.1439 -16.1782 -29.0984 35.1899 15.6124 -15.7905 16.3068 -37.8741 TIMING: 985000 CPU: 2563.21, 0.00258921/step Wall: 2563.21, 0.00258921/step, 6.4838 hours remaining, 204.054688 MB of memory in use. ENERGY: 985000 627.1953 1877.7044 1856.3272 95.5892 -213333.5836 18304.2446 0.0000 0.0000 34423.6601 -156148.8628 298.0083 -190572.5229 -156051.0785 298.4217 119.7469 154.8356 560542.6702 0.8862 0.8721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 985000 WRITING COORDINATES TO RESTART FILE AT STEP 985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 986000 -31.4534 98.5762 12.3444 98.5772 61.9248 -31.6795 12.3445 -31.6787 215.297 GPRESSURE: 986000 -10.8917 132.711 58.1553 114.265 123.918 -126.697 -65.5008 -12.3256 231.56 PRESSAVG: 986000 -4.8282 -12.1396 -2.88166 -12.1396 -19.2274 -7.80021 -2.88167 -7.80022 25.9185 GPRESSAVG: 986000 -4.86976 -12.1988 -3.0737 -12.5616 -19.2217 -7.25023 -2.89065 -7.9821 25.9977 TIMING: 986000 CPU: 2565.86, 0.00264769/step Wall: 2565.86, 0.00264769/step, 6.62952 hours remaining, 204.257812 MB of memory in use. ENERGY: 986000 621.8502 1856.5758 1840.7789 105.8561 -212640.6151 18035.5103 0.0000 0.0000 34504.3255 -155675.7183 298.7066 -190180.0438 -155578.3532 298.8959 81.9227 114.8620 560942.9170 0.6209 0.6354 PRESSURE: 987000 -131.864 -195.624 62.9845 -195.625 -273.41 85.9512 62.9849 85.9512 10.5209 GPRESSURE: 987000 -97.1793 -246.479 34.0974 -56.2693 -237.843 7.80056 138.45 78.4596 45.569 PRESSAVG: 987000 24.16 -7.8684 49.4729 -7.8684 -29.4434 -32.7291 49.4728 -32.7291 -6.48118 GPRESSAVG: 987000 24.1293 -8.14232 49.6928 -7.13486 -29.3937 -32.9674 49.6006 -32.6638 -6.35882 TIMING: 987000 CPU: 2568.43, 0.00257124/step Wall: 2568.43, 0.00257124/step, 6.43738 hours remaining, 204.257812 MB of memory in use. ENERGY: 987000 678.0945 1840.6454 1854.2005 103.7560 -212702.3690 18005.3244 0.0000 0.0000 34737.0694 -155483.2788 300.7215 -190220.3482 -155385.9925 299.6166 -131.5843 -96.4844 561874.1139 -3.9215 -3.8744 PRESSURE: 988000 -107.963 -55.7275 129.51 -55.7276 -15.8022 -39.1447 129.51 -39.1433 -203.228 GPRESSURE: 988000 -50.654 -54.309 129.625 -69.3886 22.6461 -1.28709 170.183 -12.5122 -199.263 PRESSAVG: 988000 46.0346 10.0666 -4.70034 10.0665 1.44396 37.5299 -4.70036 37.5299 -44.9469 GPRESSAVG: 988000 46.1307 10.3297 -4.69671 9.30255 1.29745 37.4943 -4.6509 37.8102 -44.8894 TIMING: 988000 CPU: 2571.01, 0.00257498/step Wall: 2571.01, 0.00257498/step, 6.44604 hours remaining, 204.257812 MB of memory in use. ENERGY: 988000 680.6175 1901.8673 1839.0902 109.9551 -212736.1513 17989.5348 0.0000 0.0000 34390.5782 -155824.5082 297.7219 -190215.0863 -155722.4545 299.2556 -108.9978 -75.7571 561882.8643 0.8439 0.8462 LDB: ============= START OF LOAD BALANCING ============== 2575.03 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2575.03 LDB: =============== DONE WITH MIGRATION ================ 2575.03 LDB: ============= START OF LOAD BALANCING ============== 2575.29 LDB: Largest compute 5797 load 0.024930 is 20.9% of average load 0.119458 LDB: Average compute 0.001362 is 1.1% of average load 0.119458 LDB: TIME 2575.3 LOAD: AVG 0.119458 MAX 0.172289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.086 MB LDB: TIME 2575.3 LOAD: AVG 0.119458 MAX 0.172289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: TIME 2575.3 LOAD: AVG 0.119458 MAX 0.172289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: ============== END OF LOAD BALANCING =============== 2575.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2575.3 PRESSURE: 989000 169.435 -34.1458 -29.5839 -34.1461 290.868 -45.8338 -29.5841 -45.8336 -131.357 GPRESSURE: 989000 220.775 -81.8577 -105.017 28.3739 315.629 -65.2399 59.099 -25.0963 -114.986 PRESSAVG: 989000 24.8878 -9.90125 -26.1805 -9.90123 32.3755 13.9831 -26.1805 13.9831 -58.0225 GPRESSAVG: 989000 24.908 -9.85835 -26.0373 -9.53985 32.3767 13.9935 -26.6698 13.7635 -57.9531 TIMING: 989000 CPU: 2573.6, 0.00259079/step Wall: 2573.6, 0.00259079/step, 6.48489 hours remaining, 204.957031 MB of memory in use. ENERGY: 989000 624.8461 1855.5136 1825.8129 99.6167 -213066.0878 18387.8141 0.0000 0.0000 34550.6386 -155721.8458 299.1075 -190272.4844 -155625.2197 299.0529 109.6486 140.4727 561644.5297 -0.2530 -0.2228 PRESSURE: 990000 152.794 16.969 -188.31 16.9683 25.5923 -66.0606 -188.31 -66.062 -217.661 GPRESSURE: 990000 140.006 38.3382 -202.816 -17.7485 42.1099 -55.2363 -160.771 -79.1836 -127.748 PRESSAVG: 990000 -1.03733 -7.62546 14.4274 -7.62549 -2.94517 2.59506 14.4274 2.595 13.2855 GPRESSAVG: 990000 -0.881188 -7.48126 14.1894 -7.83989 -3.16754 2.36261 14.4636 3.59742 12.9979 TIMING: 990000 CPU: 2576.17, 0.00257595/step Wall: 2576.17, 0.00257595/step, 6.44704 hours remaining, 205.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990000 643.8632 1837.4307 1831.9086 107.4019 -212562.5580 18236.7505 0.0000 0.0000 34496.0656 -155409.1376 298.6351 -189905.2032 -155320.1929 299.5261 -13.0917 18.1227 563567.7602 3.1010 2.9830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 990000 WRITING COORDINATES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 991000 -171.21 64.6397 100.407 64.6411 -170.074 87.2354 100.406 87.2362 -175.417 GPRESSURE: 991000 -125.545 52.2292 67.6302 69.5131 -101.962 21.6 130.575 74.7346 -191.505 PRESSAVG: 991000 10.8302 8.676 -11.2525 8.67594 27.8926 -0.716683 -11.2526 -0.716706 -19.4958 GPRESSAVG: 991000 10.8332 8.50536 -11.3612 8.95499 28.0471 -0.353705 -10.8502 -1.23146 -19.6133 TIMING: 991000 CPU: 2578.86, 0.00268276/step Wall: 2578.86, 0.00268276/step, 6.7136 hours remaining, 205.214844 MB of memory in use. ENERGY: 991000 645.2461 1928.6660 1829.9175 102.2631 -212600.7538 18074.9029 0.0000 0.0000 34467.1219 -155552.6363 298.3845 -190019.7582 -155458.7460 300.5793 -172.2337 -139.6707 564441.4355 6.4090 6.4223 PRESSURE: 992000 15.9894 58.4454 -62.7763 58.4463 -219.177 -165.079 -62.7766 -165.079 -72.1372 GPRESSURE: 992000 62.5115 138.946 -53.9507 1.88089 -170.133 -117.767 7.06467 -123.038 -65.8016 PRESSAVG: 992000 -2.58979 6.32638 9.77753 6.32638 -1.23515 -2.77717 9.77751 -2.77713 1.07037 GPRESSAVG: 992000 -3.19121 6.29092 10.282 6.4976 -1.07005 -2.86247 9.62316 -2.76253 1.51019 TIMING: 992000 CPU: 2581.43, 0.00257466/step Wall: 2581.43, 0.00257466/step, 6.44237 hours remaining, 205.214844 MB of memory in use. ENERGY: 992000 670.2445 1849.3045 1845.4694 103.4908 -212764.3106 18038.6631 0.0000 0.0000 34473.6683 -155783.4701 298.4412 -190257.1384 -155695.0203 299.5972 -91.7750 -57.8078 561907.4051 -0.9182 -0.9170 LDB: ============= START OF LOAD BALANCING ============== 2585.46 LDB: ============== END OF LOAD BALANCING =============== 2585.46 LDB: =============== DONE WITH MIGRATION ================ 2585.46 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2585.72 LDB: Largest compute 5797 load 0.025087 is 21.0% of average load 0.119374 LDB: Average compute 0.001367 is 1.1% of average load 0.119374 LDB: TIME 2585.72 LOAD: AVG 0.119374 MAX 0.172665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 2585.72 LOAD: AVG 0.119374 MAX 0.172665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: TIME 2585.72 LOAD: AVG 0.119374 MAX 0.172665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2585.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2585.73 PRESSURE: 993000 275.696 94.2169 156.142 94.2161 79.6333 154.436 156.14 154.436 122.71 GPRESSURE: 993000 324.644 37.2242 152.921 64.8516 51.2328 149.62 126.894 141.702 210.647 PRESSAVG: 993000 -3.71366 -22.1878 -21.5844 -22.1879 -9.05599 -9.53716 -21.5844 -9.53718 19.1426 GPRESSAVG: 993000 -3.7214 -21.96 -21.8432 -22.1016 -9.33043 -9.60139 -21.301 -9.5627 19.0507 TIMING: 993000 CPU: 2584.02, 0.00259292/step Wall: 2584.02, 0.00259292/step, 6.48735 hours remaining, 204.769531 MB of memory in use. ENERGY: 993000 628.1675 1917.4395 1837.1184 103.4933 -213857.9903 18697.5754 0.0000 0.0000 34523.0680 -156151.1282 298.8689 -190674.1962 -156056.3436 298.2352 159.3464 195.5079 560958.6192 2.1243 1.9996 PRESSURE: 994000 15.354 -8.26231 -84.7595 -8.26183 -376.441 -198.756 -84.7601 -198.755 -229.91 GPRESSURE: 994000 23.1146 53.376 -38.357 -36.9389 -329.7 -178.63 -161.389 -231.76 -178.476 PRESSAVG: 994000 -9.49172 31.415 0.942456 31.415 11.1521 -8.8355 0.942477 -8.83551 6.48437 GPRESSAVG: 994000 -9.65546 31.4116 0.90872 31.0237 11.164 -8.6825 1.17959 -8.97081 6.45849 TIMING: 994000 CPU: 2586.59, 0.0025679/step Wall: 2586.59, 0.0025679/step, 6.42403 hours remaining, 204.769531 MB of memory in use. ENERGY: 994000 659.7214 1783.9509 1838.9886 122.8763 -212598.0697 17701.1790 0.0000 0.0000 34620.2834 -155871.0700 299.7105 -190491.3534 -155775.1605 298.7621 -196.9992 -161.6870 563294.6192 2.7149 2.6557 WRITING VELOCITIES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 995000 WRITING COORDINATES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART COORDINATES PRESSURE: 995000 -148.629 -144.393 -27.255 -144.394 133.545 -98.3267 -27.2544 -98.3259 -144.314 GPRESSURE: 995000 -80.6932 -110.709 30.7414 -199.385 125.69 -110.818 -41.4424 -48.9503 -96.948 PRESSAVG: 995000 15.2155 4.99657 23.5839 4.99658 21.4452 -4.57643 23.5839 -4.57638 -33.4848 GPRESSAVG: 995000 15.3697 5.45323 23.7198 4.8449 21.2242 -4.31676 23.2706 -4.45216 -33.3903 TIMING: 995000 CPU: 2589.18, 0.00258851/step Wall: 2589.18, 0.00258851/step, 6.47487 hours remaining, 204.769531 MB of memory in use. ENERGY: 995000 657.4342 1845.5238 1865.1555 109.9886 -212880.8233 18268.4982 0.0000 0.0000 34739.9987 -155394.2244 300.7468 -190134.2231 -155301.3651 299.3906 -53.1327 -17.3170 562533.1367 1.0586 1.0679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 995000 PRESSURE: 996000 373.36 94.8062 62.809 94.8043 315.557 -37.7229 62.8095 -37.7232 -79.6189 GPRESSURE: 996000 407.438 86.4525 34.3433 33.0703 324.825 93.3656 36.6399 10.9718 -25.6907 PRESSAVG: 996000 -1.74146 3.43673 -9.14287 3.43671 34.7979 -10.6576 -9.14283 -10.6576 -40.5325 GPRESSAVG: 996000 -2.09661 3.41691 -9.2579 3.13113 34.8603 -10.8761 -8.99774 -10.8229 -40.3734 TIMING: 996000 CPU: 2591.75, 0.00256776/step Wall: 2591.75, 0.00256776/step, 6.42225 hours remaining, 204.769531 MB of memory in use. ENERGY: 996000 611.4618 1872.3294 1829.3219 109.0087 -212684.6453 18446.1526 0.0000 0.0000 34465.5512 -155350.8197 298.3709 -189816.3709 -155264.8774 299.1357 203.0995 235.5241 563051.1155 -2.4920 -2.5366 LDB: ============= START OF LOAD BALANCING ============== 2595.77 LDB: ============== END OF LOAD BALANCING =============== 2595.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2595.77 LDB: ============= START OF LOAD BALANCING ============== 2596.03 LDB: Largest compute 5796 load 0.024912 is 20.9% of average load 0.119387 LDB: Average compute 0.001366 is 1.1% of average load 0.119387 LDB: TIME 2596.03 LOAD: AVG 0.119387 MAX 0.170246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.961 MB LDB: TIME 2596.03 LOAD: AVG 0.119387 MAX 0.170246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.164 MB LDB: TIME 2596.03 LOAD: AVG 0.119387 MAX 0.170246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2596.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2596.04 PRESSURE: 997000 -138.796 -11.2115 -158.62 -11.2125 -250.73 141.158 -158.62 141.157 -75.579 GPRESSURE: 997000 -99.1105 14.2966 -180.962 2.43809 -227.274 181.122 -189.247 98.4826 -49.7426 PRESSAVG: 997000 13.6539 22.9372 0.907267 22.9372 -4.8777 -7.43066 0.907258 -7.43061 8.07678 GPRESSAVG: 997000 13.635 22.3702 0.761184 23.5098 -4.80683 -7.28832 0.609856 -7.80629 7.72264 TIMING: 997000 CPU: 2594.34, 0.00259121/step Wall: 2594.34, 0.00259121/step, 6.48017 hours remaining, 204.945312 MB of memory in use. ENERGY: 997000 616.1367 1956.5902 1833.5601 124.2218 -212674.5172 17825.2437 0.0000 0.0000 34776.3196 -155542.4451 301.0613 -190318.7647 -155447.9863 300.1427 -155.0351 -125.3757 562930.0281 5.6176 5.5169 PRESSURE: 998000 -2.43738 134.116 29.7449 134.117 5.62395 -47.8194 29.7443 -47.8193 -290.523 GPRESSURE: 998000 -7.34237 151.528 32.2696 105.461 48.5159 -42.0507 -1.99 -46.5203 -232.487 PRESSAVG: 998000 -19.7154 -18.9821 -12.348 -18.9821 13.6873 17.3953 -12.348 17.3953 -0.798641 GPRESSAVG: 998000 -19.7022 -18.6111 -12.3444 -18.9854 13.6313 17.3787 -11.9856 17.8752 -0.528241 TIMING: 998000 CPU: 2596.92, 0.00257672/step Wall: 2596.92, 0.00257672/step, 6.44324 hours remaining, 205.148438 MB of memory in use. ENERGY: 998000 640.2243 1894.4404 1854.0335 104.0411 -212499.6856 17954.4408 0.0000 0.0000 34471.8824 -155580.6233 298.4257 -190052.5056 -155480.6630 300.2293 -95.7788 -63.7712 562592.1369 -2.2756 -2.1997 PRESSURE: 999000 51.0788 104.55 1.87231 104.551 161.2 29.6645 1.87256 29.6652 -114.76 GPRESSURE: 999000 98.2796 145.963 -22.4385 88.8894 161.686 26.0945 -6.00678 -33.2966 -62.5072 PRESSAVG: 999000 -15.4452 10.4728 -8.15479 10.4728 15.9137 0.179098 -8.15477 0.179122 -3.87244 GPRESSAVG: 999000 -15.1138 10.3052 -8.45654 10.562 15.8355 -0.247361 -8.03799 0.16853 -3.91375 TIMING: 999000 CPU: 2599.51, 0.00258981/step Wall: 2599.51, 0.00258981/step, 6.47524 hours remaining, 205.148438 MB of memory in use. ENERGY: 999000 658.6947 1918.4186 1809.3560 104.2183 -213826.1009 18614.7223 0.0000 0.0000 34644.6052 -156076.0858 299.9210 -190720.6910 -155981.3383 298.7918 32.5061 65.8194 561653.3228 -1.1346 -1.0640 WRITING VELOCITIES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1000000 WRITING COORDINATES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1000000 -155.052 7.79953 39.4334 7.79945 -64.2043 88.1464 39.4341 88.145 72.7946 GPRESSURE: 1000000 -100.972 -33.9362 4.57808 -51.0141 -19.1257 53.5691 28.9937 111.605 69.8928 PRESSAVG: 1000000 10.4816 -10.43 4.64311 -10.43 21.8272 10.5297 4.64311 10.5297 -23.0031 GPRESSAVG: 1000000 10.2345 -10.4871 4.69027 -10.5935 21.9976 11.0117 4.54475 10.2392 -22.9536 TIMING: 1000000 CPU: 2602.2, 0.002693/step Wall: 2602.2, 0.002693/step, 6.73249 hours remaining, 205.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000000 642.0787 1840.3759 1866.1156 107.8840 -213412.9255 18236.4996 0.0000 0.0000 34606.9514 -156113.0204 299.5950 -190719.9718 -156020.4831 298.0544 -48.8206 -16.7350 561982.9935 3.1019 3.0928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000000 LDB: ============= START OF LOAD BALANCING ============== 2606.22 LDB: ============== END OF LOAD BALANCING =============== 2606.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2606.23 LDB: ============= START OF LOAD BALANCING ============== 2606.48 LDB: Largest compute 5797 load 0.024045 is 20.1% of average load 0.119379 LDB: Average compute 0.001369 is 1.1% of average load 0.119379 LDB: TIME 2606.49 LOAD: AVG 0.119379 MAX 0.172906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.688 MB LDB: TIME 2606.49 LOAD: AVG 0.119379 MAX 0.172906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.688 MB LDB: TIME 2606.49 LOAD: AVG 0.119379 MAX 0.172906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.688 MB LDB: ============== END OF LOAD BALANCING =============== 2606.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2606.49 PRESSURE: 1001000 -20.8798 29.3324 -83.484 29.3334 110.871 36.1826 -83.4862 36.1836 64.5512 GPRESSURE: 1001000 -21.4163 9.06336 -129.7 67.527 170.761 82.9375 -97.7015 22.007 106.275 PRESSAVG: 1001000 20.8355 -4.9132 -23.7805 -4.91322 -2.99922 12.2538 -23.7805 12.2538 1.29967 GPRESSAVG: 1001000 20.833 -5.20631 -23.9236 -4.7499 -2.85284 12.2768 -23.9567 12.7587 1.15856 TIMING: 1001000 CPU: 2604.79, 0.00259434/step Wall: 2604.79, 0.00259434/step, 6.48512 hours remaining, 204.187500 MB of memory in use. ENERGY: 1001000 621.4332 1873.1927 1852.3635 114.1062 -212954.2654 18281.0498 0.0000 0.0000 34192.3556 -156019.7643 296.0058 -190212.1200 -155912.4390 298.3921 51.5143 85.2064 562507.7471 6.3786 6.3796 PRESSURE: 1002000 -41.7747 25.5616 108.897 25.5604 92.3915 147.464 108.896 147.464 84.5322 GPRESSURE: 1002000 5.63396 -64.2223 35.7446 32.4807 115.289 109.508 119.689 167.545 120.836 PRESSAVG: 1002000 -20.9083 11.9828 15.4284 11.9828 4.15729 6.41225 15.4285 6.41225 17.542 GPRESSAVG: 1002000 -20.9516 11.9477 16.2585 11.8695 4.0115 6.44002 15.7773 6.30784 17.5852 TIMING: 1002000 CPU: 2607.38, 0.0025821/step Wall: 2607.38, 0.0025821/step, 6.45382 hours remaining, 204.187500 MB of memory in use. ENERGY: 1002000 653.0229 1882.7371 1843.1158 96.1520 -213092.1468 18242.5365 0.0000 0.0000 34679.2647 -155695.3178 300.2211 -190374.5825 -155596.8018 299.2005 45.0496 80.5864 561743.9336 0.2637 0.2150 PRESSURE: 1003000 -58.144 -19.6513 7.10185 -19.651 79.4879 -96.6564 7.10259 -96.6543 -30.0266 GPRESSURE: 1003000 10.6068 -45.437 116.207 45.3195 91.7269 -96.3211 -35.9084 -90.3356 0.0823466 PRESSAVG: 1003000 -9.4461 -21.4796 -13.6033 -21.4796 1.11962 -28.1765 -13.6033 -28.1765 4.07625 GPRESSAVG: 1003000 -9.43879 -21.1921 -13.7311 -21.7262 1.08691 -28.0061 -14.0812 -28.227 4.06263 TIMING: 1003000 CPU: 2609.94, 0.00256827/step Wall: 2609.94, 0.00256827/step, 6.41853 hours remaining, 204.187500 MB of memory in use. ENERGY: 1003000 653.0453 1836.7438 1834.0797 105.1509 -213157.1277 18394.4694 0.0000 0.0000 34537.4967 -155796.1419 298.9938 -190333.6386 -155703.6885 299.0344 -2.8942 34.1387 562267.7503 -1.4167 -1.4298 PRESSURE: 1004000 -56.5812 26.0707 43.3098 26.0703 -201.317 -143.857 43.309 -143.857 -174.294 GPRESSURE: 1004000 -25.3609 117.816 4.27399 -4.75737 -179.105 -124.746 -1.68825 -14.382 -139.453 PRESSAVG: 1004000 14.7508 2.50775 44.1488 2.50777 -45.4282 -8.3407 44.1488 -8.34071 26.3106 GPRESSAVG: 1004000 14.7033 2.69682 43.4518 2.80067 -45.3607 -8.68174 44.3647 -8.2871 26.2893 TIMING: 1004000 CPU: 2612.52, 0.00257753/step Wall: 2612.52, 0.00257753/step, 6.44097 hours remaining, 204.187500 MB of memory in use. ENERGY: 1004000 608.4433 1819.8612 1836.8847 113.7950 -213062.0836 17938.8418 0.0000 0.0000 34545.7584 -156198.4991 299.0653 -190744.2574 -156099.1214 298.7425 -144.0639 -114.6397 562728.9975 -1.4556 -1.4560 LDB: ============= START OF LOAD BALANCING ============== 2616.54 LDB: ============== END OF LOAD BALANCING =============== 2616.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2616.55 LDB: ============= START OF LOAD BALANCING ============== 2616.81 LDB: Largest compute 5797 load 0.022447 is 18.8% of average load 0.119350 LDB: Average compute 0.001359 is 1.1% of average load 0.119350 LDB: TIME 2616.81 LOAD: AVG 0.11935 MAX 0.174299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.73 MB LDB: TIME 2616.81 LOAD: AVG 0.11935 MAX 0.174299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.934 MB LDB: TIME 2616.81 LOAD: AVG 0.11935 MAX 0.174299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2616.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2616.82 PRESSURE: 1005000 -22.4542 11.845 26.3234 11.845 -132.767 -41.1423 26.3236 -41.1435 -152.009 GPRESSURE: 1005000 23.3143 9.67737 67.5067 47.8222 -93.5817 -27.2848 -19.8861 -56.4522 -150.789 PRESSAVG: 1005000 -44.1134 -15.7486 2.67677 -15.7486 43.8119 2.32574 2.67677 2.32573 -3.5105 GPRESSAVG: 1005000 -43.9516 -15.7267 2.94088 -15.8113 43.6332 2.18899 2.5712 2.34703 -3.73249 TIMING: 1005000 CPU: 2615.12, 0.00259525/step Wall: 2615.12, 0.00259525/step, 6.48452 hours remaining, 204.957031 MB of memory in use. ENERGY: 1005000 650.8431 1897.4096 1834.4909 95.8802 -212844.1633 18081.3131 0.0000 0.0000 34495.6933 -155788.5331 298.6319 -190284.2264 -155691.5720 298.3228 -102.4100 -73.6854 563632.9386 -1.2707 -1.3503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1005000 WRITING COORDINATES TO RESTART FILE AT STEP 1005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1006000 -11.5148 -28.7599 60.9218 -28.7594 144.988 55.3078 60.9207 55.3074 -182.391 GPRESSURE: 1006000 32.2371 -25.6555 103.113 41.2557 161.211 93.5445 73.1202 -6.02774 -150.383 PRESSAVG: 1006000 -0.53363 23.2536 -13.7163 23.2536 5.51247 20.2754 -13.7163 20.2754 10.1923 GPRESSAVG: 1006000 -0.396065 23.3477 -13.9067 23.2019 5.59673 20.5366 -13.3414 20.4024 9.9623 TIMING: 1006000 CPU: 2617.71, 0.00259428/step Wall: 2617.71, 0.00259428/step, 6.48138 hours remaining, 205.160156 MB of memory in use. ENERGY: 1006000 595.3336 1846.4567 1835.4336 113.3477 -212783.8868 17999.2190 0.0000 0.0000 34706.3863 -155687.7099 300.4559 -190394.0963 -155596.2645 299.4658 -16.3059 14.3549 561947.7028 5.0571 5.0543 PRESSURE: 1007000 -59.8207 -6.01854 100.604 -6.0172 -156.022 93.2166 100.605 93.2172 -69.1277 GPRESSURE: 1007000 -25.8404 73.7364 78.7765 -47.5726 -84.4316 107.101 79.9331 24.6794 -62.3901 PRESSAVG: 1007000 13.3364 -1.62767 -0.31539 -1.62764 -8.28969 14.2373 -0.315316 14.2373 3.73094 GPRESSAVG: 1007000 12.9858 -1.85856 -0.563989 -1.43521 -8.05931 13.7719 -0.675802 14.16 3.91618 TIMING: 1007000 CPU: 2620.28, 0.00257028/step Wall: 2620.28, 0.00257028/step, 6.42071 hours remaining, 205.160156 MB of memory in use. ENERGY: 1007000 652.3609 1911.8326 1816.4571 101.8130 -212882.0520 18154.3907 0.0000 0.0000 34655.0550 -155590.1427 300.0115 -190245.1977 -155498.3205 299.2389 -94.9902 -57.5540 562152.1205 2.9259 2.9476 PRESSURE: 1008000 -79.9439 -105.658 -135.775 -105.658 -274.797 211.401 -135.773 211.401 -108.369 GPRESSURE: 1008000 -48.4499 -114.536 -285.761 -112.184 -189.038 148.282 -169.885 224.18 -117.263 PRESSAVG: 1008000 21.1374 20.8442 -21.0563 20.8442 -17.5512 2.90309 -21.0563 2.90306 -8.01103 GPRESSAVG: 1008000 21.1446 20.8811 -21.1097 20.5583 -17.6468 3.15462 -21.1276 2.95817 -7.85689 TIMING: 1008000 CPU: 2622.87, 0.00258653/step Wall: 2622.87, 0.00258653/step, 6.46059 hours remaining, 205.160156 MB of memory in use. ENERGY: 1008000 668.4559 1867.0592 1814.3453 105.3431 -213061.4219 18217.3511 0.0000 0.0000 34399.8527 -155989.0147 297.8022 -190388.8674 -155893.1852 299.3459 -154.3699 -118.2504 563097.6798 -1.4750 -1.4530 LDB: ============= START OF LOAD BALANCING ============== 2626.89 LDB: ============== END OF LOAD BALANCING =============== 2626.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2626.9 LDB: ============= START OF LOAD BALANCING ============== 2627.16 LDB: Largest compute 5797 load 0.023685 is 19.8% of average load 0.119380 LDB: Average compute 0.001358 is 1.1% of average load 0.119380 LDB: TIME 2627.16 LOAD: AVG 0.11938 MAX 0.173408 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.539 MB LDB: TIME 2627.16 LOAD: AVG 0.11938 MAX 0.173408 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: TIME 2627.16 LOAD: AVG 0.11938 MAX 0.173408 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2627.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2627.17 PRESSURE: 1009000 35.8989 41.2693 -230.598 41.2689 -65.4381 -141.819 -230.598 -141.817 -11.3762 GPRESSURE: 1009000 114.693 25.1657 -227.969 18.5535 -99.5847 -161.913 -214.925 -173.362 28.5338 PRESSAVG: 1009000 -43.446 -15.716 -23.1373 -15.716 17.1177 -33.2068 -23.1373 -33.2068 31.575 GPRESSAVG: 1009000 -43.435 -15.979 -22.694 -15.8136 17.0005 -33.3357 -23.5763 -33.4263 31.8348 TIMING: 1009000 CPU: 2625.47, 0.00259798/step Wall: 2625.47, 0.00259798/step, 6.48846 hours remaining, 204.257812 MB of memory in use. ENERGY: 1009000 650.9223 1926.1986 1827.7882 111.1508 -213374.3675 18298.5435 0.0000 0.0000 34491.0758 -156068.6882 298.5919 -190559.7640 -155985.2765 298.3070 -13.6385 14.5474 561381.5595 1.7489 1.8001 PRESSURE: 1010000 27.3129 83.1511 219.923 83.1498 -227.701 -130.705 219.923 -130.706 84.2811 GPRESSURE: 1010000 83.6058 108.567 163.972 57.8746 -179.749 -135.871 216.09 -202.592 71.5146 PRESSAVG: 1010000 -2.79397 6.80668 15.8248 6.80668 29.1579 -8.80817 15.8249 -8.80818 -19.5893 GPRESSAVG: 1010000 -2.6665 7.21546 15.1833 7.01651 28.9747 -8.41746 15.9822 -9.04883 -19.4872 TIMING: 1010000 CPU: 2628.05, 0.0025883/step Wall: 2628.05, 0.0025883/step, 6.46356 hours remaining, 204.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010000 642.6016 1841.4724 1835.2885 108.9729 -212996.6441 18116.2283 0.0000 0.0000 34818.3748 -155633.7057 301.4253 -190452.0805 -155542.0024 299.4554 -38.7024 -8.2095 564006.8532 2.2582 2.2737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1010000 WRITING COORDINATES TO RESTART FILE AT STEP 1010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1011000 -42.0304 -237.847 268.374 -237.846 -66.7545 130.247 268.373 130.247 -128.606 GPRESSURE: 1011000 -54.1961 -87.6637 282.957 -300.185 12.8545 106.673 282.853 124.164 -98.6978 PRESSAVG: 1011000 -13.4625 -13.5189 15.1176 -13.5189 42.0365 -1.53502 15.1176 -1.53504 -29.7656 GPRESSAVG: 1011000 -13.4383 -14.0645 14.798 -13.6398 42.0472 -2.02993 15.478 -1.16547 -29.803 TIMING: 1011000 CPU: 2630.66, 0.0026066/step Wall: 2630.66, 0.0026066/step, 6.50852 hours remaining, 204.257812 MB of memory in use. ENERGY: 1011000 624.8178 1867.1713 1843.5236 109.0532 -212934.0308 18227.3680 0.0000 0.0000 34674.0137 -155588.0831 300.1756 -190262.0969 -155494.7734 299.0423 -79.1303 -46.6798 563788.3391 -0.3972 -0.3980 PRESSURE: 1012000 -66.291 122.447 -89.5157 122.447 41.8666 63.0615 -89.5156 63.0622 -58.7072 GPRESSURE: 1012000 -3.70956 77.0378 -105.631 127.082 112.767 -9.11259 -64.4007 122.274 -92.717 PRESSAVG: 1012000 -16.0763 22.2483 13.7918 22.2484 -5.70896 -10.7766 13.7917 -10.7767 20.0794 GPRESSAVG: 1012000 -16.0399 22.5955 14.1918 21.9889 -5.68316 -11.0901 13.2906 -10.3781 20.107 TIMING: 1012000 CPU: 2633.25, 0.00258785/step Wall: 2633.25, 0.00258785/step, 6.461 hours remaining, 204.257812 MB of memory in use. ENERGY: 1012000 597.0277 1817.2858 1865.2979 109.0331 -212874.9436 18255.7114 0.0000 0.0000 34550.0792 -155680.5085 299.1027 -190230.5877 -155585.8889 299.7511 -27.7105 5.4469 561348.3203 -0.5686 -0.5387 LDB: ============= START OF LOAD BALANCING ============== 2637.28 LDB: ============== END OF LOAD BALANCING =============== 2637.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2637.28 LDB: ============= START OF LOAD BALANCING ============== 2637.54 LDB: Largest compute 5797 load 0.024337 is 20.4% of average load 0.119386 LDB: Average compute 0.001360 is 1.1% of average load 0.119386 LDB: TIME 2637.54 LOAD: AVG 0.119386 MAX 0.172099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 2637.54 LOAD: AVG 0.119386 MAX 0.172099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.973 MB LDB: TIME 2637.54 LOAD: AVG 0.119386 MAX 0.172099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2637.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2637.55 PRESSURE: 1013000 -309.13 -94.7181 -84.7653 -94.7175 -373.262 5.43099 -84.765 5.42993 -386.976 GPRESSURE: 1013000 -249.952 36.1148 -74.4259 -193.706 -362.107 28.1434 -97.9839 -28.9027 -351.955 PRESSAVG: 1013000 5.7274 -9.99259 -25.1704 -9.99258 -3.06932 9.21451 -25.1704 9.21456 -5.51349 GPRESSAVG: 1013000 5.94543 -9.86504 -25.0968 -10.0157 -2.99516 9.31195 -25.1768 9.02685 -5.55297 TIMING: 1013000 CPU: 2635.85, 0.00260613/step Wall: 2635.85, 0.00260613/step, 6.50591 hours remaining, 206.050781 MB of memory in use. ENERGY: 1013000 653.7242 1906.6308 1831.2873 106.3132 -212420.4860 17685.5307 0.0000 0.0000 34632.0833 -155604.9166 299.8126 -190236.9999 -155512.7963 299.6151 -356.4561 -321.3378 562985.0844 -0.9518 -0.8676 PRESSURE: 1014000 -47.3901 74.4883 6.77252 74.4888 326.213 24.7061 6.77199 24.7058 -145.814 GPRESSURE: 1014000 -23.2824 103.218 -93.1008 69.3266 335.814 2.75035 133.59 17.9237 -87.5382 PRESSAVG: 1014000 18.505 12.6729 -29.3104 12.6729 -10.1928 -33.5003 -29.3103 -33.5002 -4.62878 GPRESSAVG: 1014000 18.3359 12.3548 -29.3233 13.5429 -10.1412 -33.1644 -29.1414 -33.2171 -4.68366 TIMING: 1014000 CPU: 2638.44, 0.00258344/step Wall: 2638.44, 0.00258344/step, 6.44855 hours remaining, 206.253906 MB of memory in use. ENERGY: 1014000 605.1810 1899.7569 1846.0715 128.3798 -213231.5768 18270.3164 0.0000 0.0000 34745.2067 -155736.6646 300.7919 -190481.8713 -155640.9335 299.9879 44.3361 74.9979 561866.4336 1.2278 1.1703 PRESSURE: 1015000 -103.874 91.2163 -25.567 91.2167 -58.1637 73.2446 -25.5679 73.2426 -60.0579 GPRESSURE: 1015000 -52.5764 -6.95294 -80.4877 119.618 -62.7839 39.8877 42.2486 51.329 -11.7508 PRESSAVG: 1015000 24.1796 1.93891 -20.4165 1.93888 6.26799 -34.9104 -20.4165 -34.9104 -19.1697 GPRESSAVG: 1015000 24.1888 2.36409 -20.5166 1.2364 6.38355 -35.1975 -20.0269 -35.1059 -19.1563 TIMING: 1015000 CPU: 2641.02, 0.00258626/step Wall: 2641.02, 0.00258626/step, 6.45487 hours remaining, 206.253906 MB of memory in use. ENERGY: 1015000 632.2347 1915.6851 1838.9766 116.9313 -212979.4001 18183.1613 0.0000 0.0000 34707.7713 -155584.6399 300.4678 -190292.4112 -155491.0229 299.6146 -74.0318 -42.3704 562343.8491 3.7593 3.8054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1015000 WRITING VELOCITIES TO RESTART FILE AT STEP 1015000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1015000 WRITING COORDINATES TO RESTART FILE AT STEP 1015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1016000 178.331 -8.69353 16.084 -8.69343 219.798 22.1771 16.0834 22.1761 30.4681 GPRESSURE: 1016000 213.717 48.2105 -19.1545 -2.84643 259.438 28.7192 1.85163 -28.2032 61.789 PRESSAVG: 1016000 7.90496 5.72209 -4.31288 5.72209 -13.0396 -8.78101 -4.3129 -8.78102 16.5854 GPRESSAVG: 1016000 7.94841 5.42151 -4.44841 5.86094 -13.1979 -8.75344 -4.84792 -8.70922 16.4265 TIMING: 1016000 CPU: 2643.7, 0.00267051/step Wall: 2643.7, 0.00267051/step, 6.66441 hours remaining, 206.253906 MB of memory in use. ENERGY: 1016000 610.4811 1855.6068 1848.7908 107.4120 -213077.0321 18338.3353 0.0000 0.0000 34596.0315 -155720.3745 299.5005 -190316.4060 -155622.5094 298.9921 142.8658 178.3147 560065.2554 3.8169 3.7257 LDB: ============= START OF LOAD BALANCING ============== 2647.72 LDB: ============== END OF LOAD BALANCING =============== 2647.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2647.72 LDB: ============= START OF LOAD BALANCING ============== 2647.98 LDB: Largest compute 5797 load 0.022328 is 18.7% of average load 0.119430 LDB: Average compute 0.001361 is 1.1% of average load 0.119430 LDB: TIME 2647.98 LOAD: AVG 0.11943 MAX 0.172131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 2647.98 LOAD: AVG 0.11943 MAX 0.172131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.164 MB LDB: TIME 2647.98 LOAD: AVG 0.11943 MAX 0.172131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.164 MB LDB: ============== END OF LOAD BALANCING =============== 2647.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2647.99 PRESSURE: 1017000 -80.641 -0.423847 205.525 -0.424338 -271.237 -96.7981 205.525 -96.7984 279.309 GPRESSURE: 1017000 -33.1692 97.2281 185.724 -14.8493 -260.693 -16.0848 151.962 -95.1261 327.09 PRESSAVG: 1017000 -6.17238 10.6011 -23.591 10.6011 7.70596 13.5521 -23.591 13.5521 2.73951 GPRESSAVG: 1017000 -6.07215 10.7826 -23.7652 10.4992 7.94049 13.4286 -23.433 13.4435 2.5581 TIMING: 1017000 CPU: 2646.28, 0.00258277/step Wall: 2646.28, 0.00258277/step, 6.44473 hours remaining, 204.574219 MB of memory in use. ENERGY: 1017000 657.1888 1943.8088 1858.3841 117.3358 -212952.2950 18200.1750 0.0000 0.0000 34665.8651 -155509.5375 300.1051 -190175.4026 -155416.0976 299.4154 -24.1899 11.0762 561638.1288 1.4244 1.4755 PRESSURE: 1018000 -22.4896 -93.5008 -93.9341 -93.5006 -86.7331 8.74477 -93.9351 8.7434 159.014 GPRESSURE: 1018000 1.48976 -195.885 -106.433 -16.0666 -36.526 43.2465 -129.809 -51.5117 181.036 PRESSAVG: 1018000 -16.3513 5.91178 2.20155 5.91179 -10.8482 11.1546 2.20155 11.1546 21.4317 GPRESSAVG: 1018000 -16.2394 5.77229 1.91627 5.91801 -11.2725 11.3195 2.19458 10.8284 21.5795 TIMING: 1018000 CPU: 2648.85, 0.00257565/step Wall: 2648.85, 0.00257565/step, 6.42624 hours remaining, 204.574219 MB of memory in use. ENERGY: 1018000 650.8249 1896.8806 1827.1402 107.4505 -212920.3625 18108.6689 0.0000 0.0000 34578.4313 -155750.9661 299.3481 -190329.3974 -155661.6404 299.8383 16.5970 48.6665 562079.4638 -1.9226 -1.9775 PRESSURE: 1019000 -68.9757 81.2575 -23.0195 81.2575 44.3141 -52.2025 -23.0205 -52.2024 -386.134 GPRESSURE: 1019000 -55.3588 65.0089 -27.2323 -7.69099 50.8677 -76.3193 52.6102 -18.2416 -306.623 PRESSAVG: 1019000 -17.5593 9.67636 -19.6548 9.67634 -7.22725 -33.3687 -19.6548 -33.3686 19.9235 GPRESSAVG: 1019000 -17.6218 9.88408 -18.9015 9.41138 -7.21785 -33.6094 -19.7 -33.1493 20.1673 TIMING: 1019000 CPU: 2651.43, 0.00257262/step Wall: 2651.43, 0.00257262/step, 6.41797 hours remaining, 204.574219 MB of memory in use. ENERGY: 1019000 638.2033 1936.8107 1832.3242 95.6212 -212551.5603 17987.6003 0.0000 0.0000 34625.7943 -155435.2063 299.7582 -190061.0006 -155346.3676 300.0489 -136.9318 -103.7045 562832.2712 -1.6210 -1.5574 PRESSURE: 1020000 38.7447 79.413 52.4604 79.4133 166.207 -81.9858 52.46 -81.9858 188.839 GPRESSURE: 1020000 56.2524 124.427 19.0977 56.2477 208.993 -148.71 28.7687 -74.1413 242.669 PRESSAVG: 1020000 16.2195 6.2082 5.59726 6.2082 -17.5613 4.9486 5.59722 4.94862 -17.8651 GPRESSAVG: 1020000 16.1619 6.53533 5.48048 6.08782 -17.4763 4.79306 5.11362 4.66634 -18.0426 TIMING: 1020000 CPU: 2654, 0.00257133/step Wall: 2654, 0.00257133/step, 6.41404 hours remaining, 204.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020000 626.7275 1901.1116 1847.1077 102.7774 -212696.3495 18309.8262 0.0000 0.0000 34709.4889 -155199.3102 300.4827 -189908.7991 -155094.5964 300.7279 131.2636 169.3049 562850.9323 -6.4023 -6.4523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1020000 WRITING COORDINATES TO RESTART FILE AT STEP 1020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2658.09 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2658.09 LDB: =============== DONE WITH MIGRATION ================ 2658.09 LDB: ============= START OF LOAD BALANCING ============== 2658.35 LDB: Largest compute 5797 load 0.023421 is 19.6% of average load 0.119374 LDB: Average compute 0.001361 is 1.1% of average load 0.119374 LDB: TIME 2658.35 LOAD: AVG 0.119374 MAX 0.173679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.211 MB LDB: TIME 2658.35 LOAD: AVG 0.119374 MAX 0.173679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.211 MB LDB: TIME 2658.35 LOAD: AVG 0.119374 MAX 0.173679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.211 MB LDB: ============== END OF LOAD BALANCING =============== 2658.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2658.36 PRESSURE: 1021000 65.438 42.9944 26.4526 42.9932 15.4029 3.4504 26.4533 3.4501 -68.3381 GPRESSURE: 1021000 90.7276 66.0002 2.02188 24.7305 73.8214 -7.2247 58.3328 -48.6655 -56.6154 PRESSAVG: 1021000 -21.0272 28.6229 3.92677 28.6229 2.78107 -18.55 3.92676 -18.55 20.4372 GPRESSAVG: 1021000 -21.0553 28.3483 4.15291 29.165 2.83045 -18.0538 4.23701 -18.3204 20.4558 TIMING: 1021000 CPU: 2656.65, 0.00265684/step Wall: 2656.65, 0.00265684/step, 6.62661 hours remaining, 205.398438 MB of memory in use. ENERGY: 1021000 646.2610 1897.8877 1849.9257 106.8580 -212864.7610 18225.2870 0.0000 0.0000 34706.0063 -155432.5353 300.4526 -190138.5416 -155336.8944 299.6031 4.1676 35.9778 562905.4325 0.7304 0.7437 PRESSURE: 1022000 -239.997 -28.6468 10.5147 -28.6483 -174.732 -204.634 10.5148 -204.634 -314.907 GPRESSURE: 1022000 -230.166 -63.757 43.6181 3.48189 -175.105 -170.633 47.9098 -182.303 -224.743 PRESSAVG: 1022000 19.3846 14.3306 2.83116 14.3306 4.92229 17.1157 2.83117 17.1157 11.8767 GPRESSAVG: 1022000 19.3741 14.0768 3.07361 14.6624 4.69522 17.1922 2.5393 17.0961 11.9948 TIMING: 1022000 CPU: 2659.23, 0.00257521/step Wall: 2659.23, 0.00257521/step, 6.4223 hours remaining, 205.601562 MB of memory in use. ENERGY: 1022000 664.2830 1908.0351 1832.0911 101.1156 -212329.3653 17624.4001 0.0000 0.0000 34837.4716 -155361.9688 301.5907 -190199.4404 -155268.9692 300.2956 -243.2121 -210.0047 562372.3165 12.0612 12.0214 PRESSURE: 1023000 173.297 52.7892 2.09561 52.7891 43.9876 -71.3401 2.0952 -71.3414 -29.2383 GPRESSURE: 1023000 195.815 119.06 24.3104 0.267907 72.6877 -24.5003 1.31174 -8.13886 12.4582 PRESSAVG: 1023000 -1.73261 3.63457 -10.7842 3.63458 0.212702 0.780839 -10.7842 0.780841 21.0633 GPRESSAVG: 1023000 -1.82188 4.50144 -11.0219 3.26489 0.380653 0.63696 -10.4863 0.950353 21.0782 TIMING: 1023000 CPU: 2661.8, 0.00257413/step Wall: 2661.8, 0.00257413/step, 6.41888 hours remaining, 205.601562 MB of memory in use. ENERGY: 1023000 627.5392 1915.6943 1834.0235 112.6707 -212510.8950 18126.7078 0.0000 0.0000 34457.8158 -155436.4436 298.3040 -189894.2595 -155348.9406 300.1337 62.6822 93.6535 561706.7056 6.5145 6.5457 PRESSURE: 1024000 -11.1517 -6.79394 200.041 -6.79427 -119.47 -111.275 200.042 -111.275 62.331 GPRESSURE: 1024000 -11.3749 19.2541 265.259 -14.3211 -92.9717 0.198127 219.219 -213.932 147.857 PRESSAVG: 1024000 29.8857 -5.84225 -13.1112 -5.84224 -17.5002 -24.9136 -13.1112 -24.9136 -21.0028 GPRESSAVG: 1024000 30.3207 -5.79143 -13.1373 -5.79022 -17.624 -24.9078 -12.5151 -25.4484 -21.0014 TIMING: 1024000 CPU: 2664.38, 0.00257788/step Wall: 2664.38, 0.00257788/step, 6.42752 hours remaining, 205.601562 MB of memory in use. ENERGY: 1024000 672.6381 1878.7669 1837.5824 105.4554 -212654.5618 18078.0938 0.0000 0.0000 34594.7984 -155487.2269 299.4898 -190082.0253 -155388.8329 299.4933 -22.7637 14.5034 562379.5199 -2.8725 -2.7682 LDB: ============= START OF LOAD BALANCING ============== 2668.41 LDB: ============== END OF LOAD BALANCING =============== 2668.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2668.41 LDB: ============= START OF LOAD BALANCING ============== 2668.67 LDB: Largest compute 5797 load 0.024154 is 20.2% of average load 0.119356 LDB: Average compute 0.001356 is 1.1% of average load 0.119356 LDB: TIME 2668.67 LOAD: AVG 0.119356 MAX 0.174809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.543 MB LDB: TIME 2668.67 LOAD: AVG 0.119356 MAX 0.174809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.543 MB LDB: TIME 2668.67 LOAD: AVG 0.119356 MAX 0.174809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2668.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2668.68 PRESSURE: 1025000 -87.9894 -82.3058 -113.515 -82.306 -81.6177 122.239 -113.515 122.24 74.3115 GPRESSURE: 1025000 -43.4503 -5.23235 -91.3802 -178.977 -41.8816 171.968 -106.342 77.0567 90.3246 PRESSAVG: 1025000 4.82025 21.663 7.56704 21.663 29.7458 9.77413 7.56703 9.77411 -14.3149 GPRESSAVG: 1025000 4.52728 21.3584 7.92646 21.4462 29.6398 10.2232 7.0058 9.78895 -14.2163 TIMING: 1025000 CPU: 2666.97, 0.00258866/step Wall: 2666.97, 0.00258866/step, 6.45368 hours remaining, 204.371094 MB of memory in use. ENERGY: 1025000 634.7306 1853.6190 1839.8711 107.0914 -212905.6263 18155.0455 0.0000 0.0000 34594.6414 -155720.6273 299.4885 -190315.2687 -155630.4172 299.5977 -31.7652 1.6642 563445.0446 6.7504 6.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1025000 WRITING COORDINATES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1026000 49.5556 -159.99 12.4783 -159.99 121.739 -23.8072 12.4778 -23.8069 -232.534 GPRESSURE: 1026000 77.3461 -229.864 28.8701 -68.893 168.46 -26.0159 5.82826 -26.6234 -222.345 PRESSAVG: 1026000 27.8025 -5.96321 31.1729 -5.96322 -18.8753 -16.8831 31.1728 -16.8832 -9.69164 GPRESSAVG: 1026000 28.0653 -6.28719 30.786 -5.83419 -18.9488 -17.3705 31.2481 -16.9957 -9.68486 TIMING: 1026000 CPU: 2669.77, 0.00280423/step Wall: 2669.77, 0.00280423/step, 6.99032 hours remaining, 204.496094 MB of memory in use. ENERGY: 1026000 648.8894 1858.4936 1845.9849 104.4136 -212619.4237 17998.2464 0.0000 0.0000 34512.8463 -155650.5496 298.7804 -190163.3959 -155562.1412 299.1276 -20.4132 7.8201 561474.3600 -0.2548 -0.1895 PRESSURE: 1027000 124.413 124.836 90.5609 124.835 -79.1536 46.5078 90.5617 46.5081 49.9536 GPRESSURE: 1027000 168.361 108.875 175.82 213.095 -49.8457 127.728 90.6209 60.4055 70.5607 PRESSAVG: 1027000 -1.74493 7.52486 4.63546 7.52488 -19.5313 -0.0429817 4.63549 -0.0429851 38.8168 GPRESSAVG: 1027000 -1.61749 7.75674 4.7149 7.72682 -19.5955 0.169275 4.72412 -0.386102 38.5442 TIMING: 1027000 CPU: 2672.35, 0.00257625/step Wall: 2672.35, 0.00257625/step, 6.42129 hours remaining, 204.496094 MB of memory in use. ENERGY: 1027000 627.9872 1889.3844 1851.7937 118.4587 -212446.6257 17940.7525 0.0000 0.0000 34458.4022 -155559.8470 298.3090 -190018.2492 -155470.9215 299.2940 31.7376 63.0252 561476.7049 5.8469 5.7771 PRESSURE: 1028000 -307.438 -162.324 -101.97 -162.324 -162.18 168.323 -101.969 168.325 -46.5746 GPRESSURE: 1028000 -248.423 -174.606 -123.448 -219.157 -141.057 156.463 -18.4993 249.707 -20.5676 PRESSAVG: 1028000 11.4092 8.70795 7.99122 8.70795 -41.6327 4.28944 7.99119 4.28945 28.4649 GPRESSAVG: 1028000 11.1144 8.81577 8.15592 8.74561 -41.7916 4.10682 7.75896 4.80733 28.9302 TIMING: 1028000 CPU: 2674.93, 0.00258212/step Wall: 2674.93, 0.00258212/step, 6.43523 hours remaining, 204.496094 MB of memory in use. ENERGY: 1028000 635.7672 1907.3365 1849.3577 95.7557 -212535.4474 17743.8988 0.0000 0.0000 34641.8295 -155661.5021 299.8970 -190303.3316 -155561.9075 299.0268 -172.0644 -136.6826 561695.0014 -0.5862 -0.5824 LDB: ============= START OF LOAD BALANCING ============== 2678.96 LDB: ============== END OF LOAD BALANCING =============== 2678.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2678.96 LDB: ============= START OF LOAD BALANCING ============== 2679.22 LDB: Largest compute 5797 load 0.022371 is 18.7% of average load 0.119407 LDB: Average compute 0.001366 is 1.1% of average load 0.119407 LDB: TIME 2679.22 LOAD: AVG 0.119407 MAX 0.174789 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.172 MB LDB: TIME 2679.22 LOAD: AVG 0.119407 MAX 0.174789 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.172 MB LDB: TIME 2679.22 LOAD: AVG 0.119407 MAX 0.174789 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2679.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2679.23 PRESSURE: 1029000 -205.815 -150.344 -60.8455 -150.345 209.909 -173.19 -60.8448 -173.19 -112.853 GPRESSURE: 1029000 -151.926 -102.31 -66.7014 -86.8977 251.233 -129.675 -117.009 -149.047 -96.8208 PRESSAVG: 1029000 5.18851 -3.93065 25.3359 -3.93066 33.1203 -6.1114 25.3359 -6.11138 -24.6824 GPRESSAVG: 1029000 5.53897 -3.97647 25.1376 -4.17162 33.3675 -5.92674 25.5331 -6.44869 -25.1131 TIMING: 1029000 CPU: 2677.53, 0.00259602/step Wall: 2677.53, 0.00259602/step, 6.46914 hours remaining, 204.558594 MB of memory in use. ENERGY: 1029000 646.7005 1888.8873 1883.5560 110.0652 -212849.8550 18263.2520 0.0000 0.0000 34400.1986 -155657.1954 297.8052 -190057.3940 -155564.2283 299.8280 -36.2530 0.8288 561986.1138 4.5421 4.5978 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1030000 WRITING COORDINATES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1030000 3.91808 -9.15864 -153.223 -9.15864 -15.5506 -181.133 -153.223 -181.133 180.503 GPRESSURE: 1030000 109.275 44.0678 -173.639 -65.0009 -39.2009 -176.797 -177.172 -156.486 201.667 PRESSAVG: 1030000 -0.71505 -14.3654 -0.576828 -14.3654 -11.9419 9.26469 -0.57683 9.26462 9.20216 GPRESSAVG: 1030000 -0.73334 -14.2733 -0.674568 -14.3921 -12.1553 9.24927 -0.654994 9.35801 9.48081 TIMING: 1030000 CPU: 2680.22, 0.00269197/step Wall: 2680.22, 0.00269197/step, 6.70748 hours remaining, 204.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030000 654.8611 1875.5734 1847.1604 104.3919 -212863.4331 18138.7372 0.0000 0.0000 34510.6576 -155732.0515 298.7614 -190242.7091 -155646.5775 299.7026 56.2902 90.5804 562372.5760 -1.1516 -1.1359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1030000 WRITING VELOCITIES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1031000 -133.709 107.736 -7.77057 107.737 -62.935 79.8972 -7.77182 79.8975 -233.471 GPRESSURE: 1031000 -183.142 61.6421 -28.4283 72.9214 -11.4929 -50.5424 94.4444 135.706 -145.36 PRESSAVG: 1031000 3.55129 -10.1093 -39.1919 -10.1093 5.82421 -25.5465 -39.1919 -25.5464 11.4636 GPRESSAVG: 1031000 3.51706 -10.5157 -39.0892 -9.6925 5.93046 -25.9342 -39.3316 -25.1626 11.2575 TIMING: 1031000 CPU: 2682.8, 0.00257731/step Wall: 2682.8, 0.00257731/step, 6.42109 hours remaining, 204.558594 MB of memory in use. ENERGY: 1031000 665.8772 1921.3064 1877.6634 106.1472 -212742.3930 18008.7906 0.0000 0.0000 34522.3518 -155640.2564 298.8627 -190162.6081 -155547.1796 299.5490 -143.3718 -113.3316 562145.0950 6.9464 6.9017 PRESSURE: 1032000 -5.74557 -136.314 -84.9009 -136.314 -159.977 73.6049 -84.9021 73.6028 -76.5281 GPRESSURE: 1032000 -14.2729 -133.84 -33.2581 -141.326 -58.4843 41.8325 1.32313 42.2345 -74.8403 PRESSAVG: 1032000 36.1158 27.983 -12.3707 27.983 -20.838 -3.85641 -12.3707 -3.85644 -6.05824 GPRESSAVG: 1032000 36.0803 28.0201 -12.003 27.8444 -20.8668 -3.49966 -12.4935 -3.96718 -6.03475 TIMING: 1032000 CPU: 2685.37, 0.00257067/step Wall: 2685.37, 0.00257067/step, 6.40382 hours remaining, 204.558594 MB of memory in use. ENERGY: 1032000 596.6459 1914.6512 1828.5337 105.3230 -212794.7915 18014.3502 0.0000 0.0000 34689.3904 -155645.8971 300.3087 -190335.2875 -155554.8223 299.4521 -80.7503 -49.1992 563629.8950 3.0732 3.0596 LDB: ============= START OF LOAD BALANCING ============== 2689.39 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2689.39 LDB: =============== DONE WITH MIGRATION ================ 2689.39 LDB: ============= START OF LOAD BALANCING ============== 2689.65 LDB: Largest compute 5797 load 0.024366 is 20.4% of average load 0.119439 LDB: Average compute 0.001364 is 1.1% of average load 0.119439 LDB: TIME 2689.65 LOAD: AVG 0.119439 MAX 0.171495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.562 MB LDB: TIME 2689.66 LOAD: AVG 0.119439 MAX 0.171495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.578 MB LDB: TIME 2689.66 LOAD: AVG 0.119439 MAX 0.171495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.578 MB LDB: ============== END OF LOAD BALANCING =============== 2689.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2689.66 PRESSURE: 1033000 -78.7908 -76.6181 83.3934 -76.6179 123.281 150.213 83.3941 150.212 -92.3809 GPRESSURE: 1033000 -71.161 -92.969 45.7553 -100.248 158.641 131.195 30.6728 100.842 -42.0015 PRESSAVG: 1033000 -3.91226 -23.0969 -14.2636 -23.097 -6.87252 -18.4316 -14.2636 -18.4316 23.029 GPRESSAVG: 1033000 -3.90446 -23.0489 -14.3514 -23.2846 -6.87113 -18.8837 -14.0697 -18.9246 23.0073 TIMING: 1033000 CPU: 2687.96, 0.0025909/step Wall: 2687.96, 0.0025909/step, 6.45349 hours remaining, 204.257812 MB of memory in use. ENERGY: 1033000 654.0290 1855.3747 1840.1510 98.8064 -212899.9429 18096.1244 0.0000 0.0000 34681.6881 -155673.7693 300.2420 -190355.4575 -155584.8705 299.3589 -15.9637 15.1595 560359.7863 4.0814 4.0772 PRESSURE: 1034000 89.4174 52.8679 128.939 52.8682 -155.746 28.4865 128.939 28.4872 -131.489 GPRESSURE: 1034000 152.77 -10.075 183.609 84.4529 -167.44 117.493 101.946 67.5413 -69.0846 PRESSAVG: 1034000 14.1308 0.852877 8.73647 0.852868 -13.6662 -3.31859 8.73645 -3.31865 1.5896 GPRESSAVG: 1034000 14.1582 1.12676 8.61044 0.763084 -13.4969 -3.08342 8.78236 -3.04535 1.50398 TIMING: 1034000 CPU: 2690.54, 0.00257744/step Wall: 2690.54, 0.00257744/step, 6.41926 hours remaining, 204.257812 MB of memory in use. ENERGY: 1034000 627.6924 1849.9195 1843.5293 100.9358 -212796.4948 18128.1440 0.0000 0.0000 34591.5237 -155654.7502 299.4615 -190246.2739 -155558.5434 299.0045 -65.9391 -27.9181 563353.6358 0.6847 0.7217 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1035000 WRITING COORDINATES TO RESTART FILE AT STEP 1035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1035000 -99.124 -200.692 98.2368 -200.693 19.121 24.1274 98.2378 24.127 -110.716 GPRESSURE: 1035000 -50.8319 -183.457 117.089 -228.042 17.1167 -8.61221 106.467 -54.6696 -51.6318 PRESSAVG: 1035000 19.8465 -0.629356 29.7672 -0.629292 -7.96173 1.90512 29.7672 1.90508 -11.7918 GPRESSAVG: 1035000 19.5517 -0.432543 29.9361 -0.571269 -7.92235 1.83243 30.0579 1.74099 -11.4869 TIMING: 1035000 CPU: 2693.13, 0.00259198/step Wall: 2693.13, 0.00259198/step, 6.45476 hours remaining, 204.382812 MB of memory in use. ENERGY: 1035000 643.0925 1874.6384 1841.5038 109.1135 -213148.7867 18188.2337 0.0000 0.0000 34577.0837 -155915.1211 299.3365 -190492.2048 -155823.5123 298.5789 -63.5730 -28.4490 560406.9635 0.0310 0.0475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1035000 PRESSURE: 1036000 -190.534 -13.2273 38.9623 -13.2267 129.004 -92.3356 38.9627 -92.3361 -130.321 GPRESSURE: 1036000 -160.825 29.1987 41.1804 -24.476 128.25 -79.6866 32.3976 -48.4322 -52.3033 PRESSAVG: 1036000 -21.641 3.03121 6.6121 3.0312 37.825 -12.4046 6.61207 -12.4046 -19.8344 GPRESSAVG: 1036000 -21.5971 2.56468 6.41502 3.10077 37.4797 -12.7088 6.46718 -11.7706 -19.767 TIMING: 1036000 CPU: 2695.72, 0.00259172/step Wall: 2695.72, 0.00259172/step, 6.45337 hours remaining, 204.382812 MB of memory in use. ENERGY: 1036000 645.8386 1913.8838 1843.1641 106.6767 -213056.0191 18171.2339 0.0000 0.0000 34635.0230 -155740.1990 299.8381 -190375.2220 -155648.4758 299.4832 -63.9502 -28.2925 562064.2644 -1.2168 -1.2948 LDB: ============= START OF LOAD BALANCING ============== 2699.74 LDB: ============== END OF LOAD BALANCING =============== 2699.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2699.75 LDB: ============= START OF LOAD BALANCING ============== 2700 LDB: Largest compute 5797 load 0.023978 is 20.1% of average load 0.119541 LDB: Average compute 0.001363 is 1.1% of average load 0.119541 LDB: TIME 2700.01 LOAD: AVG 0.119541 MAX 0.172304 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.281 MB LDB: TIME 2700.01 LOAD: AVG 0.119541 MAX 0.172304 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: TIME 2700.01 LOAD: AVG 0.119541 MAX 0.172304 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2700.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2700.01 PRESSURE: 1037000 140.908 -110.226 109.851 -110.225 -89.1066 -57.4857 109.853 -57.4843 -176.638 GPRESSURE: 1037000 162.094 -121.551 72.1947 -92.3331 -66.5582 11.3673 142.377 -30.2055 -130.433 PRESSAVG: 1037000 -31.6919 7.41287 -1.40919 7.41287 14.775 2.27909 -1.40915 2.27905 20.4594 GPRESSAVG: 1037000 -31.8379 7.60263 -1.56477 7.25207 14.941 2.50559 -1.20031 1.88822 20.3905 TIMING: 1037000 CPU: 2698.31, 0.00259215/step Wall: 2698.31, 0.00259215/step, 6.45374 hours remaining, 205.027344 MB of memory in use. ENERGY: 1037000 660.1821 1875.1389 1833.8736 110.3818 -212996.9424 18157.0164 0.0000 0.0000 34442.1026 -155918.2470 298.1679 -190360.3496 -155823.3039 299.1799 -41.6124 -11.6321 561577.3676 1.1809 1.1645 PRESSURE: 1038000 275.761 17.3993 -13.7058 17.3998 81.0305 17.1271 -13.7051 17.126 111.236 GPRESSURE: 1038000 325.553 -97.1943 -40.9886 63.7933 94.1528 102.252 -35.5974 -40.3237 149.203 PRESSAVG: 1038000 17.5395 3.2126 -11.2567 3.21256 13.9663 23.0758 -11.2567 23.0758 -10.742 GPRESSAVG: 1038000 17.5933 3.35097 -11.1963 3.21601 14.1345 23.2012 -11.9369 23.2441 -10.6636 TIMING: 1038000 CPU: 2700.9, 0.00258567/step Wall: 2700.9, 0.00258567/step, 6.43688 hours remaining, 205.027344 MB of memory in use. ENERGY: 1038000 639.3910 1891.8907 1813.8984 109.7440 -213283.8166 18481.0059 0.0000 0.0000 34260.8369 -156087.0498 296.5987 -190347.8868 -155996.1886 298.2896 156.0090 189.6362 562269.9289 6.9213 7.0214 PRESSURE: 1039000 95.1855 -135.732 231.016 -135.733 66.8518 23.8111 231.016 23.8115 -83.9884 GPRESSURE: 1039000 112.359 -164.642 221.094 -89.3862 85.3547 10.2381 116.684 19.352 -23.1704 PRESSAVG: 1039000 2.81392 -10.0826 -14.087 -10.0826 -9.85056 2.04298 -14.087 2.04292 7.50835 GPRESSAVG: 1039000 2.96281 -9.95673 -13.8739 -10.1961 -9.89931 1.92437 -13.9817 1.93446 7.49613 TIMING: 1039000 CPU: 2703.47, 0.00256912/step Wall: 2703.47, 0.00256912/step, 6.39496 hours remaining, 205.027344 MB of memory in use. ENERGY: 1039000 637.2519 1830.9058 1845.3781 102.2823 -213352.9560 18494.7234 0.0000 0.0000 34564.6422 -155877.7722 299.2288 -190442.4145 -155785.4182 298.9172 26.0163 58.1810 563492.1008 0.1572 0.1865 PRESSURE: 1040000 200.298 19.6699 13.2358 19.6698 94.5955 63.9725 13.2367 63.9733 220.981 GPRESSURE: 1040000 324.876 -9.14875 45.4253 17.4657 74.4862 65.5029 -15.1455 8.3696 239.315 PRESSAVG: 1040000 20.9032 0.780877 36.3809 0.780865 3.10585 4.33339 36.3809 4.33341 0.667483 GPRESSAVG: 1040000 21.1451 0.405674 36.1106 1.16494 3.10478 4.99047 36.3549 4.24568 0.797881 TIMING: 1040000 CPU: 2706.04, 0.00257476/step Wall: 2706.04, 0.00257476/step, 6.40829 hours remaining, 205.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040000 628.1007 1872.7626 1831.7246 112.1362 -213148.7613 18361.8321 0.0000 0.0000 34488.1540 -155854.0512 298.5666 -190342.2052 -155763.6157 298.7691 171.9582 212.8923 561326.4529 8.2255 8.3493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1040000 WRITING COORDINATES TO RESTART FILE AT STEP 1040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2710.08 LDB: ============== END OF LOAD BALANCING =============== 2710.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2710.09 LDB: ============= START OF LOAD BALANCING ============== 2710.35 LDB: Largest compute 5797 load 0.025901 is 21.7% of average load 0.119412 LDB: Average compute 0.001367 is 1.1% of average load 0.119412 LDB: TIME 2710.35 LOAD: AVG 0.119412 MAX 0.172825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.059 MB LDB: TIME 2710.35 LOAD: AVG 0.119412 MAX 0.172825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 2710.35 LOAD: AVG 0.119412 MAX 0.172825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2710.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2710.36 PRESSURE: 1041000 119.842 1.96162 164.518 1.96257 -212.909 20.7309 164.518 20.731 1.60846 GPRESSURE: 1041000 128.331 39.0728 214.134 7.16893 -200.769 -26.6896 112.549 60.1268 88.8729 PRESSAVG: 1041000 20.8425 4.63563 -3.89483 4.63566 -13.3242 3.43574 -3.89484 3.43571 15.1273 GPRESSAVG: 1041000 20.4607 5.05065 -3.95259 4.48758 -13.2017 3.28972 -4.06706 3.25517 15.1279 TIMING: 1041000 CPU: 2708.66, 0.002617/step Wall: 2708.66, 0.002617/step, 6.5127 hours remaining, 205.847656 MB of memory in use. ENERGY: 1041000 621.1416 1899.3671 1853.3485 109.0500 -212676.6947 18117.6336 0.0000 0.0000 34502.2973 -155573.8567 298.6890 -190076.1540 -155479.3731 298.9862 -30.4863 5.4784 563890.3445 7.5485 7.4623 PRESSURE: 1042000 -367.491 132.639 -59.3957 132.64 15.6863 -66.5056 -59.3949 -66.5047 206.344 GPRESSURE: 1042000 -300.288 122.056 -81.6424 144.59 45.8521 -16.4049 -120.572 -137.438 208.351 PRESSAVG: 1042000 -11.3782 -8.91597 -6.18435 -8.91602 12.2187 8.87806 -6.18438 8.8781 -17.0418 GPRESSAVG: 1042000 -11.1455 -9.12781 -6.60643 -8.57999 12.2481 8.85552 -6.17544 9.18085 -17.4328 TIMING: 1042000 CPU: 2711.24, 0.0025827/step Wall: 2711.24, 0.0025827/step, 6.42661 hours remaining, 206.308594 MB of memory in use. ENERGY: 1042000 648.4402 1851.2162 1874.9716 102.8573 -213154.8357 18105.4614 0.0000 0.0000 34831.8751 -155740.0139 301.5422 -190571.8891 -155638.6656 299.4720 -48.4868 -15.3616 561362.2945 -5.4004 -5.4434 PRESSURE: 1043000 -217.683 -70.1071 -162.423 -70.1067 341.374 14.7233 -162.422 14.7242 -294.054 GPRESSURE: 1043000 -179.99 -27.5638 -174.358 -34.8005 317.333 88.9915 -241.567 -46.1686 -198.508 PRESSAVG: 1043000 -47.277 -12.761 -14.7952 -12.761 3.90811 -26.7486 -14.7952 -26.7486 34.5112 GPRESSAVG: 1043000 -47.2022 -12.3341 -14.3242 -12.9212 3.85848 -26.5538 -15.0447 -26.9771 34.6555 TIMING: 1043000 CPU: 2713.82, 0.0025811/step Wall: 2713.82, 0.0025811/step, 6.42193 hours remaining, 206.308594 MB of memory in use. ENERGY: 1043000 659.5532 1885.9311 1811.4725 103.2220 -213020.5968 18171.9842 0.0000 0.0000 34202.8123 -156185.6216 296.0964 -190388.4339 -156096.4864 299.0362 -56.7877 -20.3882 562872.9678 -2.9526 -2.8961 PRESSURE: 1044000 -221.638 -131.884 123.537 -131.885 -191.613 141.213 123.538 141.211 241.491 GPRESSURE: 1044000 -174.013 -136.727 144.183 -165.032 -160.761 200.124 99.6841 80.4926 265.321 PRESSAVG: 1044000 33.2158 -38.1117 -13.0892 -38.1117 10.3696 -5.07002 -13.0892 -5.07002 -51.2918 GPRESSAVG: 1044000 33.1253 -38.2812 -13.1377 -38.382 10.0261 -5.1075 -12.8714 -4.94152 -51.1406 TIMING: 1044000 CPU: 2716.41, 0.00258296/step Wall: 2716.41, 0.00258296/step, 6.42583 hours remaining, 206.308594 MB of memory in use. ENERGY: 1044000 648.1986 1900.6015 1853.9234 118.0812 -212876.4835 17967.2840 0.0000 0.0000 34457.2972 -155931.0976 298.2995 -190388.3948 -155833.6176 298.3462 -57.2535 -23.1510 561637.8162 -2.5688 -2.6631 LDB: ============= START OF LOAD BALANCING ============== 2720.43 LDB: ============== END OF LOAD BALANCING =============== 2720.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2720.43 LDB: ============= START OF LOAD BALANCING ============== 2720.69 LDB: Largest compute 5797 load 0.023937 is 20.1% of average load 0.119351 LDB: Average compute 0.001363 is 1.1% of average load 0.119351 LDB: TIME 2720.69 LOAD: AVG 0.119351 MAX 0.173297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.625 MB LDB: TIME 2720.69 LOAD: AVG 0.119351 MAX 0.173297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.625 MB LDB: TIME 2720.69 LOAD: AVG 0.119351 MAX 0.173297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.625 MB LDB: ============== END OF LOAD BALANCING =============== 2720.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2720.7 PRESSURE: 1045000 -47.0255 -7.09311 58.7105 -7.09215 23.8665 93.6096 58.7106 93.6082 26.6753 GPRESSURE: 1045000 -47.9811 -4.88096 62.1793 1.30439 66.5852 108.001 59.8633 130.179 68.067 PRESSAVG: 1045000 26.9359 -26.4357 14.4098 -26.4356 -31.1139 -6.04951 14.4099 -6.04948 -8.93514 GPRESSAVG: 1045000 26.8954 -26.3558 14.4396 -26.0248 -31.077 -5.68539 14.8321 -6.0859 -8.97281 TIMING: 1045000 CPU: 2719, 0.0025921/step Wall: 2719, 0.0025921/step, 6.44784 hours remaining, 205.082031 MB of memory in use. ENERGY: 1045000 605.2492 1851.0240 1837.7776 114.8986 -213413.5609 18376.3667 0.0000 0.0000 34539.9638 -156088.2811 299.0151 -190628.2448 -155995.3963 298.2319 1.1721 28.8904 562692.7082 -4.3711 -4.3848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1045000 WRITING COORDINATES TO RESTART FILE AT STEP 1045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1046000 -0.895451 196.918 61.1008 196.917 -140.861 -44.8054 61.1009 -44.8045 -17.4151 GPRESSURE: 1046000 83.8435 121.134 48.7321 207.434 -115.363 -21.7147 107.053 -29.4591 -18.4843 PRESSAVG: 1046000 16.9197 6.62159 7.6124 6.62159 6.21368 -4.24421 7.61238 -4.2442 -8.91806 GPRESSAVG: 1046000 17.0717 6.32243 7.95693 6.26145 6.10149 -4.42403 7.18574 -4.27695 -9.09438 TIMING: 1046000 CPU: 2721.65, 0.00265175/step Wall: 2721.65, 0.00265175/step, 6.5955 hours remaining, 205.082031 MB of memory in use. ENERGY: 1046000 648.3601 1845.4102 1839.4739 99.2683 -212873.1403 18101.0410 0.0000 0.0000 34552.7028 -155786.8841 299.1254 -190339.5869 -155691.9107 299.0678 -53.0572 -16.6678 561253.1414 4.7385 4.6929 PRESSURE: 1047000 69.4021 41.8886 145.117 41.8885 -27.5641 2.59229 145.116 2.59071 209.027 GPRESSURE: 1047000 132.642 19.4933 75.5345 -42.0576 -8.22136 74.5615 194.827 -132.369 232.394 PRESSAVG: 1047000 10.8925 -0.870502 -10.9004 -0.870482 -25.548 28.3184 -10.9004 28.3184 24.7146 GPRESSAVG: 1047000 10.8318 -0.147449 -11.1713 -0.782063 -25.4578 28.7607 -10.564 28.0751 24.587 TIMING: 1047000 CPU: 2724.21, 0.00256416/step Wall: 2724.21, 0.00256416/step, 6.37692 hours remaining, 205.082031 MB of memory in use. ENERGY: 1047000 614.0220 1785.9350 1843.7221 111.5720 -212631.3034 18273.6060 0.0000 0.0000 34693.1175 -155309.3287 300.3410 -190002.4462 -155210.2709 299.0366 83.6216 118.9385 563419.1562 3.3530 3.3204 PRESSURE: 1048000 -70.3158 46.0479 71.946 46.0474 -110.725 81.5455 71.9464 81.5461 -412.57 GPRESSURE: 1048000 -58.5754 13.6324 77.0141 94.8377 -117.326 3.02828 163.679 107.805 -304.726 PRESSAVG: 1048000 9.32975 10.4002 -9.0852 10.4002 -0.858515 -6.8515 -9.08523 -6.8515 -13.2621 GPRESSAVG: 1048000 9.34838 10.005 -8.81736 10.2975 -1.15191 -7.20283 -9.69676 -6.38744 -13.0268 TIMING: 1048000 CPU: 2726.79, 0.00257523/step Wall: 2726.79, 0.00257523/step, 6.40374 hours remaining, 205.082031 MB of memory in use. ENERGY: 1048000 621.1379 1891.1884 1825.6606 93.7315 -212469.9668 17861.2663 0.0000 0.0000 34565.8094 -155611.1729 299.2389 -190176.9823 -155516.4814 299.7567 -197.8703 -160.2091 563600.6278 -1.5970 -1.6101 LDB: ============= START OF LOAD BALANCING ============== 2730.81 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2730.81 LDB: =============== DONE WITH MIGRATION ================ 2730.81 LDB: ============= START OF LOAD BALANCING ============== 2731.07 LDB: Largest compute 5797 load 0.023409 is 19.6% of average load 0.119365 LDB: Average compute 0.001362 is 1.1% of average load 0.119365 LDB: TIME 2731.08 LOAD: AVG 0.119365 MAX 0.170802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.395 MB LDB: TIME 2731.08 LOAD: AVG 0.119365 MAX 0.170802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.395 MB LDB: TIME 2731.08 LOAD: AVG 0.119365 MAX 0.170802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2731.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2731.08 PRESSURE: 1049000 192.492 -62.0682 -25.0026 -62.0672 196.942 18.2096 -25.0022 18.2102 -0.231632 GPRESSURE: 1049000 189.947 11.0772 -56.9451 -91.379 237.408 66.9158 -65.8345 -3.17134 59.8112 PRESSAVG: 1049000 -15.1565 -28.358 5.67297 -28.358 21.1091 -1.64079 5.67296 -1.64084 -21.9426 GPRESSAVG: 1049000 -15.2465 -28.185 5.53553 -28.4514 21.1101 -1.70951 6.0656 -1.7913 -22.1743 TIMING: 1049000 CPU: 2729.38, 0.00258716/step Wall: 2729.38, 0.00258716/step, 6.43269 hours remaining, 203.984375 MB of memory in use. ENERGY: 1049000 612.2956 1889.0617 1875.8125 110.7875 -212818.2059 18254.3141 0.0000 0.0000 34654.7885 -155421.1460 300.0092 -190075.9345 -155331.7359 299.4605 129.7340 162.3886 560970.9844 -5.3300 -5.4369 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1050000 WRITING COORDINATES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1050000 49.9096 -8.05875 19.8021 -8.05857 -198.341 -57.2064 19.8005 -57.2082 -117.026 GPRESSURE: 1050000 38.261 6.25523 121.07 16.799 -147.897 20.3152 28.1355 -90.8617 -55.7766 PRESSAVG: 1050000 -4.85913 2.02493 -17.5352 2.02492 -14.2167 9.62105 -17.5352 9.6211 23.3644 GPRESSAVG: 1050000 -4.898 2.28883 -17.5206 1.57949 -14.3665 9.99675 -17.8229 9.64251 23.5092 TIMING: 1050000 CPU: 2731.99, 0.00260991/step Wall: 2731.99, 0.00260991/step, 6.48854 hours remaining, 203.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050000 629.3326 1805.8538 1850.9661 99.2506 -212598.0752 18055.3617 0.0000 0.0000 34714.2311 -155443.0793 300.5238 -190157.3104 -155348.4031 300.7175 -88.4858 -55.1375 562892.7969 1.4295 1.4149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1050000 WRITING VELOCITIES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1051000 -174.711 -28.3668 29.987 -28.3678 -90.7736 57.9828 29.9879 57.9822 128.37 GPRESSURE: 1051000 -101.923 -68.6874 -7.24467 -50.7054 -39.895 -12.0107 86.4107 95.9675 115.279 PRESSAVG: 1051000 -25.1007 14.8928 1.02569 14.8928 7.68176 -25.9295 1.02566 -25.9295 3.58754 GPRESSAVG: 1051000 -24.9836 14.4318 1.07182 15.6062 7.59073 -26.1554 1.2156 -25.8801 3.66103 TIMING: 1051000 CPU: 2734.56, 0.00257331/step Wall: 2734.56, 0.00257331/step, 6.39683 hours remaining, 203.984375 MB of memory in use. ENERGY: 1051000 636.5002 1909.4726 1850.4807 103.4749 -212363.9131 17841.9377 0.0000 0.0000 34809.1606 -155212.8865 301.3456 -190022.0471 -155119.7816 300.1868 -45.7050 -8.8461 560430.0726 -4.6105 -4.5773 PRESSURE: 1052000 30.3859 68.5726 -65.3747 68.573 -180.38 -240.219 -65.3739 -240.22 145.226 GPRESSURE: 1052000 95.4204 142.525 -78.7395 103.268 -151.191 -120.901 -137.336 -185.973 141.902 PRESSAVG: 1052000 16.6374 21.4158 4.68236 21.4158 2.06145 19.2049 4.68237 19.2049 -17.3763 GPRESSAVG: 1052000 16.5791 21.6275 4.49833 21.3201 1.87199 19.1925 4.6561 19.1194 -17.5144 TIMING: 1052000 CPU: 2737.13, 0.002566/step Wall: 2737.13, 0.002566/step, 6.37793 hours remaining, 203.984375 MB of memory in use. ENERGY: 1052000 665.6484 1859.8075 1846.0954 104.4979 -212455.9926 18014.0267 0.0000 0.0000 34446.9309 -155518.9858 298.2097 -189965.9167 -155424.0767 300.4792 -1.5893 28.7104 561165.3379 0.4409 0.3122 LDB: ============= START OF LOAD BALANCING ============== 2741.15 LDB: ============== END OF LOAD BALANCING =============== 2741.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2741.15 LDB: ============= START OF LOAD BALANCING ============== 2741.41 LDB: Largest compute 5797 load 0.024245 is 20.3% of average load 0.119374 LDB: Average compute 0.001363 is 1.1% of average load 0.119374 LDB: TIME 2741.41 LOAD: AVG 0.119374 MAX 0.169811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.246 MB LDB: TIME 2741.41 LOAD: AVG 0.119374 MAX 0.169811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.355 MB LDB: TIME 2741.41 LOAD: AVG 0.119374 MAX 0.169811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.355 MB LDB: ============== END OF LOAD BALANCING =============== 2741.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2741.42 PRESSURE: 1053000 14.2956 -14.1116 -100.508 -14.1118 -6.99968 -72.4156 -100.507 -72.4161 46.4298 GPRESSURE: 1053000 82.8003 -73.5346 -76.7096 21.1604 -5.99845 -83.2904 -120.032 -43.2006 65.036 PRESSAVG: 1053000 1.36482 -25.296 -22.2004 -25.2961 11.5581 9.34149 -22.2004 9.34148 -17.7133 GPRESSAVG: 1053000 1.28693 -25.0254 -21.8676 -25.5971 11.4151 9.33696 -22.4343 9.06404 -17.705 TIMING: 1053000 CPU: 2739.71, 0.00258554/step Wall: 2739.71, 0.00258554/step, 6.42578 hours remaining, 204.496094 MB of memory in use. ENERGY: 1053000 629.8614 1915.1362 1820.1262 126.4806 -212841.5304 18067.8499 0.0000 0.0000 34859.5830 -155422.4931 301.7821 -190282.0761 -155326.3697 299.7572 17.9086 47.2793 560962.5995 -1.5968 -1.6676 PRESSURE: 1054000 137.86 -212.503 2.09796 -212.504 413.015 -30.0182 2.09793 -30.0199 140.477 GPRESSURE: 1054000 165.938 -151.118 -21.6439 -221.187 441.056 -94.0377 -31.8014 51.855 177.323 PRESSAVG: 1054000 16.2487 -8.47982 -23.3209 -8.47987 2.33537 -27.4567 -23.3209 -27.4567 6.83583 GPRESSAVG: 1054000 16.0715 -8.26286 -24.1264 -8.53132 2.46469 -27.5439 -22.9103 -26.9438 6.78826 TIMING: 1054000 CPU: 2742.29, 0.00257382/step Wall: 2742.29, 0.00257382/step, 6.39595 hours remaining, 204.699219 MB of memory in use. ENERGY: 1054000 684.3918 1865.6883 1828.9219 99.0049 -213372.7419 18527.4206 0.0000 0.0000 34645.2933 -155722.0211 299.9270 -190367.3144 -155627.2722 299.7234 230.4509 261.4389 561846.2752 8.4733 8.4415 PRESSURE: 1055000 -235.37 19.6122 -166.333 19.6119 -153.565 92.4893 -166.334 92.49 7.48722 GPRESSURE: 1055000 -225.462 132.563 -109.632 12.5054 -90.2649 120.927 -165.039 157.665 34.269 PRESSAVG: 1055000 -1.82952 -28.2971 -26.0504 -28.2971 33.9114 10.1335 -26.0504 10.1335 -32.4444 GPRESSAVG: 1055000 -1.72782 -28.2235 -25.6592 -28.1239 34.0107 10.3531 -26.1788 9.90139 -32.4562 TIMING: 1055000 CPU: 2744.86, 0.00257765/step Wall: 2744.86, 0.00257765/step, 6.40474 hours remaining, 204.699219 MB of memory in use. ENERGY: 1055000 657.1308 1862.0860 1841.0994 111.5463 -213272.9493 18275.9188 0.0000 0.0000 34707.7153 -155817.4526 300.4674 -190525.1680 -155719.2866 299.2531 -127.1492 -93.8194 562164.7164 -0.1209 -0.0578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1055000 WRITING COORDINATES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1056000 83.2555 141.309 -42.4702 141.308 -8.56229 -109.444 -42.4689 -109.447 149.004 GPRESSURE: 1056000 103.243 107.769 -73.179 188.734 -2.69818 11.5266 -9.08261 -130.882 226.349 PRESSAVG: 1056000 -6.06416 -10.551 -5.49304 -10.551 21.5301 -42.4941 -5.49303 -42.4941 -15.4557 GPRESSAVG: 1056000 -6.17015 -10.7286 -5.17475 -10.3397 21.5363 -42.1709 -5.7421 -42.6396 -15.4291 TIMING: 1056000 CPU: 2747.46, 0.00259321/step Wall: 2747.46, 0.00259321/step, 6.44268 hours remaining, 204.699219 MB of memory in use. ENERGY: 1056000 609.4104 1853.0126 1838.1638 99.2495 -212841.4038 18235.8471 0.0000 0.0000 34441.9975 -155763.7228 298.1670 -190205.7204 -155672.4809 299.0693 74.5657 108.9647 562448.5208 0.0034 -0.0210 LDB: ============= START OF LOAD BALANCING ============== 2751.48 LDB: ============== END OF LOAD BALANCING =============== 2751.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2751.48 LDB: ============= START OF LOAD BALANCING ============== 2751.74 LDB: Largest compute 5797 load 0.023198 is 19.4% of average load 0.119473 LDB: Average compute 0.001358 is 1.1% of average load 0.119473 LDB: TIME 2751.74 LOAD: AVG 0.119473 MAX 0.175039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.176 MB LDB: TIME 2751.74 LOAD: AVG 0.119473 MAX 0.175039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.176 MB LDB: TIME 2751.74 LOAD: AVG 0.119473 MAX 0.175039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2751.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2751.75 PRESSURE: 1057000 145.286 209.53 45.5654 209.53 56.7565 -154.62 45.5663 -154.621 -45.315 GPRESSURE: 1057000 174.38 258.196 43.1057 197.608 74.7155 -175.818 97.6 -132.595 21.3201 PRESSAVG: 1057000 37.7641 14.7759 19.8682 14.7758 -14.1006 -20.6489 19.8682 -20.6489 4.027 GPRESSAVG: 1057000 38.0081 14.5992 19.853 14.5844 -14.5619 -20.5797 19.7771 -21.0068 3.83135 TIMING: 1057000 CPU: 2750.05, 0.00259768/step Wall: 2750.05, 0.00259768/step, 6.45306 hours remaining, 205.785156 MB of memory in use. ENERGY: 1057000 628.8719 1917.9234 1828.9709 96.1932 -213142.0038 18199.0882 0.0000 0.0000 34693.1110 -155777.8451 300.3409 -190470.9561 -155683.3693 298.7198 52.2426 90.1387 560890.1915 9.2302 9.0925 PRESSURE: 1058000 26.5478 138.679 115.285 138.681 -311.471 44.8507 115.285 44.8511 24.8274 GPRESSURE: 1058000 63.3899 89.0687 69.516 186.215 -277.942 177.399 107.572 62.7053 36.9937 PRESSAVG: 1058000 25.5765 -0.927511 1.35232 -0.927495 -26.2637 16.6362 1.35234 16.6362 16.6255 GPRESSAVG: 1058000 25.4418 -0.907887 1.20488 -1.39552 -25.9285 16.4367 1.64991 17.158 16.6572 TIMING: 1058000 CPU: 2752.63, 0.00257754/step Wall: 2752.63, 0.00257754/step, 6.40232 hours remaining, 205.785156 MB of memory in use. ENERGY: 1058000 647.9782 1871.0334 1843.3813 103.6332 -212970.7481 18249.4560 0.0000 0.0000 34293.7515 -155961.5145 296.8836 -190255.2660 -155868.7608 298.7368 -86.6986 -59.1862 562884.5064 5.3128 5.3902 PRESSURE: 1059000 -48.4596 19.4421 -106.6 19.4427 -29.2158 109.452 -106.6 109.452 177.899 GPRESSURE: 1059000 16.0722 -8.80415 -105.772 55.4074 13.5094 151.736 -115.592 16.5189 166.796 PRESSAVG: 1059000 -1.85012 10.8368 -0.714493 10.8368 -18.0408 29.3492 -0.7145 29.3493 8.99458 GPRESSAVG: 1059000 -1.73958 10.655 -0.585279 10.9147 -18.059 29.4442 -0.677536 29.3564 8.88379 TIMING: 1059000 CPU: 2755.2, 0.00256375/step Wall: 2755.2, 0.00256375/step, 6.36736 hours remaining, 205.785156 MB of memory in use. ENERGY: 1059000 627.6588 1851.6396 1847.1990 106.0580 -213224.3920 18498.3755 0.0000 0.0000 34556.9175 -155736.5438 299.1619 -190293.4613 -155641.5136 298.7621 33.4079 65.4590 562807.1350 -3.6321 -3.6383 PRESSURE: 1060000 179.844 -82.0161 171.262 -82.0156 -272.363 147.786 171.261 147.785 129.279 GPRESSURE: 1060000 204.266 -59.1006 136.915 -104.112 -203.297 50.8974 159.073 211.35 127.458 PRESSAVG: 1060000 40.3821 5.18869 -15.4311 5.1887 -62.6156 -1.08824 -15.4311 -1.08825 22.1231 GPRESSAVG: 1060000 40.252 5.24513 -15.4315 5.0514 -62.6977 -1.2592 -16.0466 -0.842268 22.1778 TIMING: 1060000 CPU: 2757.77, 0.00257254/step Wall: 2757.77, 0.00257254/step, 6.38849 hours remaining, 205.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060000 670.6554 1922.8263 1854.2794 111.2195 -213516.0644 18484.9520 0.0000 0.0000 34457.2053 -156014.9265 298.2987 -190472.1318 -155929.3654 298.3313 12.2535 42.8091 561248.7224 -0.0368 -0.0893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1060000 WRITING COORDINATES TO RESTART FILE AT STEP 1060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2761.86 LDB: ============== END OF LOAD BALANCING =============== 2761.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2761.86 LDB: ============= START OF LOAD BALANCING ============== 2762.11 LDB: Largest compute 5797 load 0.022303 is 18.7% of average load 0.119392 LDB: Average compute 0.001366 is 1.1% of average load 0.119392 LDB: TIME 2762.12 LOAD: AVG 0.119392 MAX 0.175494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 2762.12 LOAD: AVG 0.119392 MAX 0.175494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: TIME 2762.12 LOAD: AVG 0.119392 MAX 0.175494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: ============== END OF LOAD BALANCING =============== 2762.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2762.13 PRESSURE: 1061000 -74.4292 -43.4871 60.6448 -43.4861 -315.89 35.2167 60.6437 35.2188 -245.182 GPRESSURE: 1061000 -115.999 -89.4919 6.66158 -4.69633 -220.553 121.37 175.283 -42.1957 -189.266 PRESSAVG: 1061000 -18.3874 -11.471 -11.2982 -11.471 1.10118 3.21511 -11.2982 3.21506 11.4798 GPRESSAVG: 1061000 -18.3703 -11.1585 -11.8441 -11.1989 0.999443 3.21319 -10.4012 2.8178 11.3663 TIMING: 1061000 CPU: 2760.42, 0.00264854/step Wall: 2760.42, 0.00264854/step, 6.57648 hours remaining, 203.675781 MB of memory in use. ENERGY: 1061000 622.5795 1885.5000 1806.7181 111.8621 -212881.8466 17999.9252 0.0000 0.0000 34680.2479 -155775.0138 300.2296 -190455.2617 -155672.4580 298.4678 -211.8338 -175.2728 563210.3515 -1.9355 -2.0015 PRESSURE: 1062000 131.169 230.72 135.485 230.72 119.237 20.3988 135.485 20.3977 -94.0723 GPRESSURE: 1062000 156.63 217.227 134.403 225.676 182.634 78.929 189.09 7.9164 -60.3773 PRESSAVG: 1062000 -5.55936 9.13615 -22.5686 9.13613 4.25974 3.85948 -22.5686 3.85949 14.8935 GPRESSAVG: 1062000 -5.61214 9.51191 -22.0377 8.81321 3.89884 4.10695 -22.7541 3.63109 15.2151 TIMING: 1062000 CPU: 2762.99, 0.00256966/step Wall: 2762.99, 0.00256966/step, 6.37988 hours remaining, 203.675781 MB of memory in use. ENERGY: 1062000 611.1417 1887.7146 1831.6969 117.8772 -213298.0244 18276.7301 0.0000 0.0000 34755.4372 -155817.4269 300.8805 -190572.8641 -155721.7379 298.2063 52.1110 92.9623 562351.2507 4.5313 4.5006 PRESSURE: 1063000 116.517 -129.94 -0.453863 -129.94 70.9475 21.4101 -0.454023 21.4102 47.6242 GPRESSURE: 1063000 147.29 -154.781 29.5419 -137.89 126.324 62.9653 -31.3984 -12.4735 54.1965 PRESSAVG: 1063000 -2.45918 3.94992 2.63963 3.94987 15.4448 7.90006 2.63959 7.90001 -11.4031 GPRESSAVG: 1063000 -2.52927 3.45713 2.11919 3.76537 15.7487 7.79188 2.61493 8.45041 -11.6103 TIMING: 1063000 CPU: 2765.55, 0.00256885/step Wall: 2765.55, 0.00256885/step, 6.37717 hours remaining, 203.675781 MB of memory in use. ENERGY: 1063000 602.5221 1886.6818 1849.5326 101.4899 -213335.3320 18403.8311 0.0000 0.0000 34545.3486 -155945.9258 299.0617 -190491.2744 -155849.9119 298.9254 78.3630 109.2702 562249.4906 0.5275 0.5364 PRESSURE: 1064000 -285.634 28.2521 -68.8045 28.251 79.5365 -66.1176 -68.805 -66.1161 161.705 GPRESSURE: 1064000 -185.695 -46.437 -152.294 94.465 43.2945 -156.858 -45.4074 -9.50483 193.292 PRESSAVG: 1064000 2.36715 12.2526 5.28204 12.2526 -22.6173 0.920877 5.28205 0.920854 12.6177 GPRESSAVG: 1064000 2.36955 12.431 5.64083 12.3869 -22.9825 0.650858 5.30332 0.712415 12.6939 TIMING: 1064000 CPU: 2768.13, 0.00257301/step Wall: 2768.13, 0.00257301/step, 6.38678 hours remaining, 203.675781 MB of memory in use. ENERGY: 1064000 664.2900 1907.4092 1833.6470 111.4944 -212841.8271 18084.8802 0.0000 0.0000 34261.3935 -155978.7128 296.6035 -190240.1063 -155888.0175 298.4275 -14.7976 16.9639 562225.8176 -2.5441 -2.6397 LDB: ============= START OF LOAD BALANCING ============== 2772.15 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2772.15 LDB: =============== DONE WITH MIGRATION ================ 2772.15 LDB: ============= START OF LOAD BALANCING ============== 2772.4 LDB: Largest compute 5797 load 0.020661 is 17.3% of average load 0.119423 LDB: Average compute 0.001366 is 1.1% of average load 0.119423 LDB: TIME 2772.41 LOAD: AVG 0.119423 MAX 0.176159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.188 MB LDB: TIME 2772.41 LOAD: AVG 0.119423 MAX 0.176159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.188 MB LDB: TIME 2772.41 LOAD: AVG 0.119423 MAX 0.176159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2772.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2772.42 PRESSURE: 1065000 29.8331 146.759 51.4625 146.758 -292.544 -42.6623 51.4637 -42.6633 -207.594 GPRESSURE: 1065000 36.5385 160.562 31.6739 78.5452 -231.636 -48.2708 85.8664 -78.8617 -164.736 PRESSAVG: 1065000 8.0708 14.6546 29.4294 14.6546 -0.589941 6.50594 29.4294 6.50594 -1.5468 GPRESSAVG: 1065000 8.24266 15.0263 29.6194 14.7433 -0.572793 6.47037 29.3604 6.49659 -1.68064 TIMING: 1065000 CPU: 2770.71, 0.00257838/step Wall: 2770.71, 0.00257838/step, 6.39941 hours remaining, 205.855469 MB of memory in use. ENERGY: 1065000 655.8544 1858.0991 1829.4486 105.9971 -212785.0663 17969.6624 0.0000 0.0000 34456.6932 -155909.3115 298.2942 -190366.0047 -155813.9330 298.5318 -156.7683 -119.9444 562212.2984 1.9780 1.9964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1065000 WRITING COORDINATES TO RESTART FILE AT STEP 1065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1066000 -63.5677 125.947 -172.501 125.945 -199.853 13.0378 -172.501 13.0384 67.2111 GPRESSURE: 1066000 -94.7748 48.1922 -252.394 102.745 -128.291 63.3513 -182.692 -125.318 130.95 PRESSAVG: 1066000 20.6551 -22.0538 16.4101 -22.0538 -16.4973 -8.95618 16.4101 -8.95618 11.8417 GPRESSAVG: 1066000 20.5539 -21.9965 16.6222 -22.1871 -16.4682 -9.24281 16.3039 -9.02084 12.0396 TIMING: 1066000 CPU: 2773.31, 0.00260495/step Wall: 2773.31, 0.00260495/step, 6.46462 hours remaining, 206.058594 MB of memory in use. ENERGY: 1066000 643.1365 1879.9402 1839.3095 103.0284 -212632.5543 18029.4275 0.0000 0.0000 34641.6645 -155496.0477 299.8956 -190137.7122 -155404.0881 299.0578 -65.4031 -30.7053 562400.3245 5.3332 5.3751 PRESSURE: 1067000 60.2057 21.2407 55.1864 21.2411 -26.0716 30.415 55.1855 30.4136 -27.7092 GPRESSURE: 1067000 108.623 -16.7973 48.5324 -4.56869 -35.7018 55.19 12.3496 46.4791 36.5137 PRESSAVG: 1067000 7.05565 3.82794 -0.0892412 3.82793 15.2392 -12.8947 -0.0892136 -12.8947 -31.8665 GPRESSAVG: 1067000 6.62296 3.7421 -0.330245 3.69962 15.2416 -12.6763 -0.260588 -12.661 -31.3465 TIMING: 1067000 CPU: 2775.88, 0.0025734/step Wall: 2775.88, 0.0025734/step, 6.38561 hours remaining, 206.058594 MB of memory in use. ENERGY: 1067000 637.6512 1907.6905 1854.0368 105.8905 -212501.4919 18059.2002 0.0000 0.0000 34738.1326 -155198.8899 300.7307 -189937.0226 -155105.5924 300.5940 2.1416 36.4782 563048.6896 -3.1906 -3.1607 PRESSURE: 1068000 92.2707 -99.7663 -41.388 -99.7667 205.62 -28.3007 -41.3876 -28.3006 -1.4357 GPRESSURE: 1068000 100.689 -139.186 -34.1425 -4.64309 190.43 -39.8855 -60.46 -29.5393 104.111 PRESSAVG: 1068000 10.6577 5.2751 -1.8939 5.27512 -3.73992 18.2667 -1.89389 18.2667 1.46308 GPRESSAVG: 1068000 11.0829 5.43449 -1.47488 5.11116 -3.96374 18.4764 -1.52832 18.0454 1.14627 TIMING: 1068000 CPU: 2778.46, 0.00257301/step Wall: 2778.46, 0.00257301/step, 6.38391 hours remaining, 206.058594 MB of memory in use. ENERGY: 1068000 633.2688 1908.6592 1848.2079 103.3770 -212543.4323 18192.9328 0.0000 0.0000 34363.6902 -155493.2964 297.4891 -189856.9866 -155399.4678 300.2385 98.8185 131.7433 562444.0281 2.7936 2.7552 LDB: ============= START OF LOAD BALANCING ============== 2782.47 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2782.47 LDB: =============== DONE WITH MIGRATION ================ 2782.48 LDB: ============= START OF LOAD BALANCING ============== 2782.73 LDB: Largest compute 5797 load 0.021581 is 18.1% of average load 0.119439 LDB: Average compute 0.001357 is 1.1% of average load 0.119439 LDB: TIME 2782.74 LOAD: AVG 0.119439 MAX 0.176027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.086 MB LDB: TIME 2782.74 LOAD: AVG 0.119439 MAX 0.176027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.289 MB LDB: TIME 2782.74 LOAD: AVG 0.119439 MAX 0.176027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.289 MB LDB: ============== END OF LOAD BALANCING =============== 2782.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2782.75 PRESSURE: 1069000 -100.898 8.62453 -61.7295 8.62538 -191.419 -47.3658 -61.729 -47.3662 -61.686 GPRESSURE: 1069000 -73.6528 16.5464 -99.4669 -10.2133 -214.086 -12.3396 -26.4252 -109.05 28.8364 PRESSAVG: 1069000 -4.65123 -14.4668 4.77796 -14.4668 -3.59756 22.5289 4.77796 22.5289 6.74007 GPRESSAVG: 1069000 -4.75135 -14.4941 4.80656 -14.8223 -3.27419 22.8031 4.96486 22.4077 6.0863 TIMING: 1069000 CPU: 2781.04, 0.00258181/step Wall: 2781.04, 0.00258181/step, 6.40503 hours remaining, 203.601562 MB of memory in use. ENERGY: 1069000 625.4082 1913.4441 1856.5795 122.7380 -212397.4283 17855.9871 0.0000 0.0000 34705.2502 -155318.0212 300.4460 -190023.2714 -155222.6221 300.2075 -118.0011 -86.3007 562590.8009 -0.5029 -0.6464 PRESSURE: 1070000 -86.1018 -110.083 4.03593 -110.083 141.027 -2.7374 4.03471 -2.73596 99.0632 GPRESSURE: 1070000 -70.4204 -33.6741 -34.8113 -225.112 270.002 29.5909 33.8536 -20.9958 59.0403 PRESSAVG: 1070000 -17.0918 2.95583 9.40521 2.95584 -4.77677 -4.46419 9.40521 -4.46426 20.3955 GPRESSAVG: 1070000 -16.9416 2.53397 8.63142 2.99265 -4.90593 -4.57092 9.33274 -4.7668 20.194 TIMING: 1070000 CPU: 2783.61, 0.00257211/step Wall: 2783.61, 0.00257211/step, 6.38026 hours remaining, 203.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070000 617.8461 1825.7472 1825.9230 110.3533 -212661.4305 18063.4386 0.0000 0.0000 34697.9767 -155520.1455 300.3831 -190218.1223 -155429.3555 300.0271 51.3293 86.2073 562448.4400 -0.4910 -0.5512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1070000 WRITING COORDINATES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1071000 -101.026 -170.228 34.8626 -170.227 172.09 -30.7637 34.8633 -30.763 -147.029 GPRESSURE: 1071000 3.66166 -142.264 37.7279 -122.174 141.657 -13.0877 107.977 -60.7155 -128.059 PRESSAVG: 1071000 -35.7679 -6.0722 9.07225 -6.07218 31.1139 -20.8472 9.07227 -20.8472 -5.62164 GPRESSAVG: 1071000 -35.9204 -6.47273 9.03396 -5.49276 31.018 -21.0263 9.30563 -20.5472 -5.36046 TIMING: 1071000 CPU: 2786.21, 0.00259575/step Wall: 2786.21, 0.00259575/step, 6.43819 hours remaining, 203.601562 MB of memory in use. ENERGY: 1071000 651.2963 1888.3773 1842.9091 109.5223 -213068.7828 18300.2187 0.0000 0.0000 34522.1602 -155754.2991 298.8610 -190276.4593 -155666.2982 299.2962 -25.3218 5.7529 562348.7562 -3.4252 -3.4209 PRESSURE: 1072000 17.2378 25.9628 -119.163 25.9632 -2.70427 2.88821 -119.163 2.88817 2.33159 GPRESSURE: 1072000 29.7788 62.432 -135.173 -7.24701 30.8871 68.4013 -73.3123 2.34261 59.0992 PRESSAVG: 1072000 -5.83328 -1.40657 -35.4234 -1.40658 41.5767 -26.5242 -35.4234 -26.5242 -43.6746 GPRESSAVG: 1072000 -5.81176 -0.99374 -35.1429 -2.08939 41.5418 -25.8177 -35.5152 -26.3431 -43.7852 TIMING: 1072000 CPU: 2788.78, 0.00256916/step Wall: 2788.78, 0.00256916/step, 6.37153 hours remaining, 203.601562 MB of memory in use. ENERGY: 1072000 653.0161 1904.3589 1835.4298 97.7197 -213034.0204 18213.2873 0.0000 0.0000 34613.5596 -155716.6489 299.6522 -190330.2085 -155620.9948 298.7001 5.6217 39.9217 560685.6397 -2.6437 -2.6851 LDB: ============= START OF LOAD BALANCING ============== 2792.8 LDB: ============== END OF LOAD BALANCING =============== 2792.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2792.8 LDB: ============= START OF LOAD BALANCING ============== 2793.05 LDB: Largest compute 5796 load 0.022518 is 18.9% of average load 0.119396 LDB: Average compute 0.001365 is 1.1% of average load 0.119396 LDB: TIME 2793.06 LOAD: AVG 0.119396 MAX 0.172182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.656 MB LDB: TIME 2793.06 LOAD: AVG 0.119396 MAX 0.172182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: TIME 2793.06 LOAD: AVG 0.119396 MAX 0.172182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2793.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2793.06 PRESSURE: 1073000 228.815 84.309 -25.2851 84.3076 110.275 32.6714 -25.2852 32.6718 459.9 GPRESSURE: 1073000 323.053 37.248 -35.3601 109.183 97.5469 53.3473 -91.4874 64.9929 464.069 PRESSAVG: 1073000 15.5032 -7.27542 -35.7781 -7.27545 -25.3221 7.1501 -35.7781 7.15007 -1.44483 GPRESSAVG: 1073000 15.5644 -7.0051 -35.7897 -7.23556 -25.327 6.88007 -35.6295 6.77452 -1.62149 TIMING: 1073000 CPU: 2791.36, 0.00258604/step Wall: 2791.36, 0.00258604/step, 6.41267 hours remaining, 203.542969 MB of memory in use. ENERGY: 1073000 651.8508 1929.2972 1846.0216 100.2457 -213201.8571 18442.6578 0.0000 0.0000 34577.8711 -155653.9129 299.3433 -190231.7840 -155559.0093 299.3413 266.3298 294.8895 560988.3908 -3.7546 -3.7947 PRESSURE: 1074000 184.736 -113.042 -58.8229 -113.042 310 141.843 -58.8246 141.842 313.137 GPRESSURE: 1074000 173.366 -0.0711788 -151.914 -171.146 332.762 73.1887 -40.1046 162.096 394.209 PRESSAVG: 1074000 23.1356 -4.18346 22.2136 -4.18346 6.68241 -10.4373 22.2136 -10.4372 -24.09 GPRESSAVG: 1074000 23.5275 -4.2432 22.2224 -3.86949 6.35619 -10.5999 22.0247 -10.3781 -24.1279 TIMING: 1074000 CPU: 2793.93, 0.00257198/step Wall: 2793.93, 0.00257198/step, 6.37709 hours remaining, 203.542969 MB of memory in use. ENERGY: 1074000 644.1559 1894.3147 1819.1202 101.8674 -213088.2276 18600.1343 0.0000 0.0000 34659.7479 -155368.8871 300.0521 -190028.6350 -155280.3273 299.7482 269.2909 300.1124 561063.1874 1.9094 1.9186 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1075000 WRITING COORDINATES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1075000 271.804 116.295 46.4307 116.294 -117.955 67.1877 46.4319 67.1856 236.239 GPRESSURE: 1075000 307.614 164.658 45.064 128.252 -34.3746 15.5853 110.594 128.901 218.019 PRESSAVG: 1075000 1.31398 -27.2582 36.4774 -27.2582 -10.6417 -14.3214 36.4774 -14.3213 -4.65402 GPRESSAVG: 1075000 0.889847 -27.0005 36.3848 -27.0257 -10.3872 -14.1376 36.7189 -14.3747 -4.37137 TIMING: 1075000 CPU: 2796.58, 0.00264099/step Wall: 2796.58, 0.00264099/step, 6.54744 hours remaining, 203.542969 MB of memory in use. ENERGY: 1075000 621.4288 1852.9640 1851.5348 109.5407 -212890.9347 18181.4754 0.0000 0.0000 34807.9320 -155466.0590 301.3349 -190273.9910 -155374.3794 299.9105 130.0294 163.7527 562386.1893 -4.6606 -4.6229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1075000 PRESSURE: 1076000 190.16 -130.304 235.544 -130.304 110.243 96.1283 235.545 96.1295 181.752 GPRESSURE: 1076000 244.984 -225.031 153.89 -106.177 78.9088 118.528 232.015 26.2469 256.045 PRESSAVG: 1076000 4.02094 10.3144 7.46374 10.3144 3.32688 -11.8158 7.46376 -11.8158 -1.48981 GPRESSAVG: 1076000 3.9052 10.0022 7.17524 10.1709 3.39117 -11.6713 7.74067 -11.7857 -1.36159 TIMING: 1076000 CPU: 2799.15, 0.00257187/step Wall: 2799.15, 0.00257187/step, 6.37537 hours remaining, 203.542969 MB of memory in use. ENERGY: 1076000 620.7316 1863.4395 1837.1547 100.0106 -213132.4066 18462.2270 0.0000 0.0000 34503.9307 -155744.9124 298.7032 -190248.8431 -155641.6297 298.6386 160.7183 193.3128 561663.6445 1.9527 1.9783 LDB: ============= START OF LOAD BALANCING ============== 2803.17 LDB: ============== END OF LOAD BALANCING =============== 2803.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2803.17 LDB: ============= START OF LOAD BALANCING ============== 2803.43 LDB: Largest compute 5797 load 0.022841 is 19.1% of average load 0.119497 LDB: Average compute 0.001365 is 1.1% of average load 0.119497 LDB: TIME 2803.43 LOAD: AVG 0.119497 MAX 0.171189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.855 MB LDB: TIME 2803.43 LOAD: AVG 0.119497 MAX 0.171189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.855 MB LDB: TIME 2803.43 LOAD: AVG 0.119497 MAX 0.171189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.855 MB LDB: ============== END OF LOAD BALANCING =============== 2803.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2803.44 PRESSURE: 1077000 -97.2853 8.12873 31.6994 8.12929 -251.925 96.2273 31.6999 96.2286 -86.7831 GPRESSURE: 1077000 -36.4606 -1.62353 77.3302 5.27052 -246.899 148.97 -101.776 114.671 -54.8841 PRESSAVG: 1077000 -7.29716 -21.8072 25.6376 -21.8072 6.4688 -16.3656 25.6376 -16.3656 -12.3692 GPRESSAVG: 1077000 -7.20599 -21.5924 26.2704 -21.905 6.5202 -16.471 24.9956 -16.3838 -12.7368 TIMING: 1077000 CPU: 2801.74, 0.00259144/step Wall: 2801.74, 0.00259144/step, 6.42317 hours remaining, 205.132812 MB of memory in use. ENERGY: 1077000 642.3193 1868.3243 1848.3495 98.5504 -212647.0344 17931.1374 0.0000 0.0000 34569.4490 -155688.9045 299.2704 -190258.3536 -155596.2619 298.7345 -145.3313 -112.7477 563333.8914 -4.3992 -4.4742 PRESSURE: 1078000 -172.028 -155.715 70.0096 -155.715 -49.8623 42.1859 70.0094 42.1861 -210.81 GPRESSURE: 1078000 -87.6181 -140.811 60.4586 -69.7115 -52.9365 51.7735 47.5557 73.7178 -185.618 PRESSAVG: 1078000 -24.272 -18.6206 10.3506 -18.6206 13.9901 1.59312 10.3506 1.59315 5.26691 GPRESSAVG: 1078000 -24.2088 -18.434 10.0285 -18.4008 13.9613 1.64845 10.411 1.55136 5.3352 TIMING: 1078000 CPU: 2804.32, 0.0025859/step Wall: 2804.32, 0.0025859/step, 6.40873 hours remaining, 205.132812 MB of memory in use. ENERGY: 1078000 639.3276 1845.1161 1833.7777 96.3262 -212443.8243 18009.2182 0.0000 0.0000 34483.0510 -155537.0075 298.5224 -190020.0586 -155442.3968 299.5527 -144.2335 -108.7241 563193.4567 -1.6717 -1.6375 PRESSURE: 1079000 -7.28917 -189.373 54.3261 -189.373 37.0565 17.6851 54.3267 17.6856 -126.513 GPRESSURE: 1079000 85.7825 -240.102 64.6207 -143.932 23.6086 -19.9188 41.8849 -19.4235 -94.4908 PRESSAVG: 1079000 -9.63627 16.3513 26.2406 16.3513 5.50038 -4.913 26.2406 -4.91303 13.9514 GPRESSAVG: 1079000 -9.82279 15.7946 26.033 16.457 5.66246 -4.84511 26.4507 -5.04895 13.9556 TIMING: 1079000 CPU: 2806.91, 0.00258344/step Wall: 2806.91, 0.00258344/step, 6.40192 hours remaining, 205.132812 MB of memory in use. ENERGY: 1079000 617.2377 1855.6064 1848.0980 101.7823 -212893.3250 18126.2529 0.0000 0.0000 34438.4181 -155905.9296 298.1360 -190344.3477 -155808.9535 298.7970 -32.2484 4.9668 561892.4212 3.2718 3.2651 PRESSURE: 1080000 163.901 -56.7888 155.472 -56.79 -104.38 -34.6929 155.472 -34.6929 -263.884 GPRESSURE: 1080000 207.117 -97.1405 114.235 0.330656 -54.7655 41.2122 141.912 -71.5906 -243.221 PRESSAVG: 1080000 -10.6977 10.1179 -2.34298 10.118 3.5675 24.3262 -2.34299 24.3261 -16.3223 GPRESSAVG: 1080000 -10.9445 10.7109 -2.39145 9.93412 3.60496 24.0279 -2.08062 24.3373 -15.9778 TIMING: 1080000 CPU: 2809.48, 0.00257001/step Wall: 2809.48, 0.00257001/step, 6.36791 hours remaining, 205.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080000 620.0337 1907.0888 1822.8083 112.4427 -212900.9855 18128.1310 0.0000 0.0000 34533.8805 -155776.6003 298.9625 -190310.4809 -155681.5884 298.2338 -68.1209 -30.2898 562362.9389 -7.8175 -7.7724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1080000 WRITING VELOCITIES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1080000 WRITING COORDINATES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 2813.53 LDB: ============== END OF LOAD BALANCING =============== 2813.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2813.53 LDB: ============= START OF LOAD BALANCING ============== 2813.79 LDB: Largest compute 5796 load 0.022003 is 18.4% of average load 0.119437 LDB: Average compute 0.001362 is 1.1% of average load 0.119437 LDB: TIME 2813.79 LOAD: AVG 0.119437 MAX 0.170697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.02 MB LDB: TIME 2813.79 LOAD: AVG 0.119437 MAX 0.170697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.02 MB LDB: TIME 2813.79 LOAD: AVG 0.119437 MAX 0.170697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.02 MB LDB: ============== END OF LOAD BALANCING =============== 2813.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2813.8 PRESSURE: 1081000 -63.4707 -130.219 -27.3189 -130.219 134.445 121.09 -27.319 121.09 350.545 GPRESSURE: 1081000 3.85004 -33.4448 0.338963 -93.8341 206.24 85.1505 -72.1649 116.461 314.025 PRESSAVG: 1081000 -18.7323 28.2282 17.5672 28.2282 -2.04952 -38.8843 17.5672 -38.8843 8.52263 GPRESSAVG: 1081000 -18.6218 28.2099 17.8919 28.1744 -2.00732 -38.9484 17.5485 -39.0632 8.44109 TIMING: 1081000 CPU: 2812.09, 0.00261404/step Wall: 2812.09, 0.00261404/step, 6.47629 hours remaining, 206.058594 MB of memory in use. ENERGY: 1081000 617.5350 1946.9440 1825.8799 101.0857 -213102.8289 18348.9452 0.0000 0.0000 34650.6434 -155611.7958 299.9733 -190262.4392 -155515.7163 299.0969 140.5066 174.7049 562041.0800 -4.0864 -4.0627 PRESSURE: 1082000 -77.1979 45.3479 -188.032 45.3483 35.1294 -1.73069 -188.032 -1.73135 -104.336 GPRESSURE: 1082000 9.07652 -24.3348 -158.126 116.242 66.2838 -6.69414 -282.32 7.57022 -118.75 PRESSAVG: 1082000 -34.5943 -32.1908 -9.3651 -32.1908 39.0947 38.3192 -9.36513 38.3192 -16.8174 GPRESSAVG: 1082000 -34.6659 -32.6818 -9.37499 -31.9969 39.2554 38.0891 -9.68029 38.6567 -16.7175 TIMING: 1082000 CPU: 2814.67, 0.00258143/step Wall: 2814.67, 0.00258143/step, 6.39479 hours remaining, 206.128906 MB of memory in use. ENERGY: 1082000 621.0147 1923.3404 1833.7647 106.8054 -212522.9271 17881.6646 0.0000 0.0000 34542.8830 -155613.4544 299.0404 -190156.3373 -155519.0060 298.8404 -48.8014 -14.4634 563513.3847 -4.1057 -4.0427 PRESSURE: 1083000 -221.471 50.7382 -4.54354 50.7375 373.587 60.0435 -4.54496 60.0444 -240.706 GPRESSURE: 1083000 -195.214 29.2932 128.235 68.8596 431.603 -23.8942 -41.166 146.448 -217.372 PRESSAVG: 1083000 37.1116 -6.10366 -2.33841 -6.10368 2.82349 21.791 -2.3384 21.791 -25.9474 GPRESSAVG: 1083000 36.9197 -5.78875 -2.4863 -6.02712 2.69811 22.0623 -2.00748 21.3443 -25.8527 TIMING: 1083000 CPU: 2817.25, 0.00257889/step Wall: 2817.25, 0.00257889/step, 6.38777 hours remaining, 206.128906 MB of memory in use. ENERGY: 1083000 642.4581 1877.0070 1830.3907 110.4401 -212718.0315 18169.3925 0.0000 0.0000 34484.8962 -155603.4470 298.5384 -190088.3432 -155513.6406 299.3371 -29.5302 6.3393 562812.8815 4.6626 4.5884 PRESSURE: 1084000 -141.579 -42.352 -8.87836 -42.3523 132.79 -36.1678 -8.87818 -36.168 -125.715 GPRESSURE: 1084000 -78.2896 -36.6391 27.7021 9.05124 156.2 91.2832 44.0855 -80.4928 -113.516 PRESSAVG: 1084000 2.32099 2.77118 18.1523 2.77115 33.5173 -11.9549 18.1523 -11.9549 -31.7332 GPRESSAVG: 1084000 2.46646 2.55564 17.9511 2.64727 33.2947 -11.651 17.7303 -11.861 -31.9037 TIMING: 1084000 CPU: 2819.83, 0.00257436/step Wall: 2819.83, 0.00257436/step, 6.37583 hours remaining, 206.128906 MB of memory in use. ENERGY: 1084000 629.1567 1847.4207 1842.0550 105.8080 -212533.1993 18132.9915 0.0000 0.0000 34584.1723 -155391.5950 299.3978 -189975.7673 -155294.2182 299.9291 -44.8347 -11.8685 564083.0349 1.3683 1.2858 LDB: ============= START OF LOAD BALANCING ============== 2823.85 LDB: ============== END OF LOAD BALANCING =============== 2823.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2823.85 LDB: ============= START OF LOAD BALANCING ============== 2824.11 LDB: Largest compute 5796 load 0.022858 is 19.1% of average load 0.119394 LDB: Average compute 0.001360 is 1.1% of average load 0.119394 LDB: TIME 2824.11 LOAD: AVG 0.119394 MAX 0.172148 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.828 MB LDB: TIME 2824.11 LOAD: AVG 0.119394 MAX 0.172148 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.031 MB LDB: TIME 2824.11 LOAD: AVG 0.119394 MAX 0.172148 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2824.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2824.12 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1085000 WRITING COORDINATES TO RESTART FILE AT STEP 1085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1085000 134.269 77.8534 2.50364 77.8531 -204.186 106.929 2.50274 106.929 -84.8327 GPRESSURE: 1085000 148.101 72.0994 -6.42394 109.569 -128.077 116.5 6.41103 119.139 -65.2101 PRESSAVG: 1085000 -8.39941 -12.2657 -1.80713 -12.2657 21.9523 -19.8629 -1.80712 -19.8629 -23.464 GPRESSAVG: 1085000 -8.553 -12.6125 -2.10931 -12.1173 22.0563 -20.0328 -1.38968 -19.4765 -23.4026 TIMING: 1085000 CPU: 2822.43, 0.00260097/step Wall: 2822.43, 0.00260097/step, 6.44102 hours remaining, 206.632812 MB of memory in use. ENERGY: 1085000 658.3310 1892.8314 1841.5441 104.5845 -212716.6547 18145.0762 0.0000 0.0000 34513.5764 -155560.7109 298.7867 -190074.2874 -155465.9186 299.6238 -51.5835 -15.0621 562860.0009 -3.3037 -3.2997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1085000 PRESSURE: 1086000 -133.267 152.779 -70.0013 152.78 -241.867 43.9884 -70.0004 43.9892 89.7218 GPRESSURE: 1086000 -94.1978 180.998 -72.95 179.959 -173.505 -59.0377 -69.7743 74.7085 78.6094 PRESSAVG: 1086000 -12.5771 34.4157 -2.82072 34.4157 -3.18787 20.0504 -2.82074 20.0504 28.3601 GPRESSAVG: 1086000 -12.6219 33.8913 -2.84351 35.0087 -3.06368 19.8532 -2.89799 19.7825 28.2994 TIMING: 1086000 CPU: 2825, 0.00257314/step Wall: 2825, 0.00257314/step, 6.37137 hours remaining, 206.632812 MB of memory in use. ENERGY: 1086000 648.0677 1872.4659 1823.9526 116.0098 -212992.0645 18282.6783 0.0000 0.0000 34644.3025 -155604.5877 299.9184 -190248.8902 -155510.9787 299.9818 -95.1375 -63.0312 564302.6785 4.1984 4.2046 PRESSURE: 1087000 27.5338 -139.276 189.178 -139.277 30.574 -92.2809 189.177 -92.2812 93.7408 GPRESSURE: 1087000 75.3867 -31.0008 226.013 -209.25 73.7871 -77.2125 67.684 -3.56215 97.5399 PRESSAVG: 1087000 2.84908 -0.455871 24.9942 -0.455839 -17.6411 -5.26312 24.9942 -5.26313 19.6791 GPRESSAVG: 1087000 2.92818 0.532519 25.0009 -1.0189 -17.5437 -5.53986 25.0651 -5.32495 19.764 TIMING: 1087000 CPU: 2827.57, 0.00257324/step Wall: 2827.57, 0.00257324/step, 6.37092 hours remaining, 206.648438 MB of memory in use. ENERGY: 1087000 624.6928 1944.8708 1836.5564 112.6608 -212943.1247 18187.4682 0.0000 0.0000 34706.5922 -155530.2836 300.4576 -190236.8758 -155438.5773 299.8359 50.6162 82.2379 562512.5160 1.6290 1.7161 PRESSURE: 1088000 -91.0355 -19.0268 -50.9379 -19.0271 19.5744 2.9298 -50.9367 2.93009 233.412 GPRESSURE: 1088000 -84.3312 80.4089 -142.109 -100.197 88.4069 19.4219 4.97815 21.9217 250.11 PRESSAVG: 1088000 1.72369 -10.9441 -20.0167 -10.9442 1.08053 -27.3162 -20.0166 -27.3162 -15.5517 GPRESSAVG: 1088000 1.67335 -11.5256 -19.691 -10.9452 1.12879 -26.9106 -20.1383 -27.3207 -15.5963 TIMING: 1088000 CPU: 2830.15, 0.00257519/step Wall: 2830.15, 0.00257519/step, 6.37503 hours remaining, 206.648438 MB of memory in use. ENERGY: 1088000 649.1474 1828.9020 1845.6141 122.1962 -213227.9068 18279.2630 0.0000 0.0000 34654.4234 -155848.3607 300.0060 -190502.7842 -155749.1366 299.6124 53.9837 84.7284 562144.9582 -4.2492 -4.2647 LDB: ============= START OF LOAD BALANCING ============== 2834.17 LDB: ============== END OF LOAD BALANCING =============== 2834.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2834.17 LDB: ============= START OF LOAD BALANCING ============== 2834.43 LDB: Largest compute 5796 load 0.022774 is 19.1% of average load 0.119470 LDB: Average compute 0.001367 is 1.1% of average load 0.119470 LDB: TIME 2834.43 LOAD: AVG 0.11947 MAX 0.175382 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.285 MB LDB: TIME 2834.44 LOAD: AVG 0.11947 MAX 0.175382 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.309 MB LDB: TIME 2834.44 LOAD: AVG 0.11947 MAX 0.175382 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2834.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2834.44 PRESSURE: 1089000 -242.518 -7.39668 -58.6156 -7.39648 -150.233 -87.7895 -58.6158 -87.7882 -311.753 GPRESSURE: 1089000 -261.678 -37.4424 -90.9004 -5.70683 -112.443 -143.802 -29.089 -93.6524 -228.294 PRESSAVG: 1089000 26.7818 -24.7071 -3.59406 -24.7071 -16.3128 -15.7165 -3.59409 -15.7165 -1.1699 GPRESSAVG: 1089000 26.9804 -24.2763 -3.70417 -24.5219 -16.5118 -15.9518 -4.05685 -15.5935 -1.10305 TIMING: 1089000 CPU: 2832.73, 0.00258516/step Wall: 2832.73, 0.00258516/step, 6.399 hours remaining, 205.027344 MB of memory in use. ENERGY: 1089000 631.6786 1810.1930 1871.1446 119.2267 -212648.1148 17850.7032 0.0000 0.0000 34654.4025 -155710.7662 300.0058 -190365.1687 -155618.6327 299.4045 -234.8346 -200.8047 561602.6915 3.0997 3.1218 PRESSURE: 1090000 -79.4777 33.1555 -149.753 33.156 32.3186 -22.4869 -149.751 -22.4867 52.0185 GPRESSURE: 1090000 -3.08789 45.7073 -94.0608 32.8439 77.0811 -91.5496 -159.436 37.3013 29.1523 PRESSAVG: 1090000 13.2293 13.3775 -3.83103 13.3776 -8.4292 -4.75103 -3.83102 -4.75105 -5.25581 GPRESSAVG: 1090000 13.4988 13.3259 -3.51723 13.6423 -8.34106 -4.32459 -3.80016 -4.95333 -5.47392 TIMING: 1090000 CPU: 2835.3, 0.00256552/step Wall: 2835.3, 0.00256552/step, 6.34966 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090000 652.8262 1908.0746 1835.0751 95.0094 -212740.9792 18028.2365 0.0000 0.0000 34419.4067 -155802.3508 297.9714 -190221.7574 -155714.1618 298.9952 1.6198 34.3818 560502.1104 -0.1519 -0.1054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1090000 WRITING COORDINATES TO RESTART FILE AT STEP 1090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1091000 -135.153 131.256 30.5342 131.256 144.457 -118.876 30.5347 -118.875 -33.8802 GPRESSURE: 1091000 -96.4677 148.16 102.752 83.8351 167.43 -102.333 -20.4769 -187.139 1.73621 PRESSAVG: 1091000 -5.77666 0.456682 -23.7798 0.456662 19.79 -35.2492 -23.7798 -35.2491 -14.0081 GPRESSAVG: 1091000 -5.86133 0.489845 -24.0505 0.389582 19.9394 -36.2448 -23.3676 -34.8708 -13.898 TIMING: 1091000 CPU: 2837.94, 0.00263939/step Wall: 2837.94, 0.00263939/step, 6.53176 hours remaining, 205.230469 MB of memory in use. ENERGY: 1091000 657.1147 1891.5220 1844.9833 102.4860 -213033.6302 18336.2074 0.0000 0.0000 34422.5408 -155778.7761 297.9986 -190201.3169 -155684.7132 299.2453 -8.1919 24.2330 563934.2591 0.0017 0.0600 PRESSURE: 1092000 -172.714 94.803 -64.89 94.8031 -50.435 -49.9188 -64.8909 -49.9174 -203.623 GPRESSURE: 1092000 -126.493 120.478 -75.1611 117.469 -76.5295 -16.5592 -89.1008 -78.2904 -118.871 PRESSAVG: 1092000 8.2769 -0.618386 -26.547 -0.618377 -5.59274 -7.47064 -26.547 -7.47061 3.32969 GPRESSAVG: 1092000 8.14678 -0.695268 -26.5826 -0.656705 -5.77415 -6.84804 -26.8167 -8.02868 3.41795 TIMING: 1092000 CPU: 2840.51, 0.00256845/step Wall: 2840.51, 0.00256845/step, 6.35548 hours remaining, 205.230469 MB of memory in use. ENERGY: 1092000 604.2441 1893.5659 1856.1248 112.3175 -212738.2665 18033.8008 0.0000 0.0000 34554.0666 -155684.1468 299.1372 -190238.2134 -155597.1747 298.8576 -142.2572 -107.2978 563547.6295 2.0046 1.9302 LDB: ============= START OF LOAD BALANCING ============== 2844.53 LDB: ============== END OF LOAD BALANCING =============== 2844.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2844.53 LDB: ============= START OF LOAD BALANCING ============== 2844.79 LDB: Largest compute 5796 load 0.022764 is 19.0% of average load 0.119498 LDB: Average compute 0.001364 is 1.1% of average load 0.119498 LDB: TIME 2844.79 LOAD: AVG 0.119498 MAX 0.171159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.801 MB LDB: TIME 2844.79 LOAD: AVG 0.119498 MAX 0.171159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.801 MB LDB: TIME 2844.79 LOAD: AVG 0.119498 MAX 0.171159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2844.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2844.8 PRESSURE: 1093000 27.4337 -38.328 -13.8463 -38.3267 249.274 -125.841 -13.8463 -125.839 51.7674 GPRESSURE: 1093000 83.1225 -140.508 15.3968 24.9711 272.136 -150.978 33.9344 -83.9854 78.34 PRESSAVG: 1093000 10.8103 19.822 7.1645 19.822 -3.82923 8.4 7.16448 8.40006 21.4477 GPRESSAVG: 1093000 10.4927 20.2657 6.73961 19.7285 -3.63159 8.46015 7.59286 8.3299 21.6475 TIMING: 1093000 CPU: 2843.08, 0.00257393/step Wall: 2843.08, 0.00257393/step, 6.36834 hours remaining, 205.593750 MB of memory in use. ENERGY: 1093000 663.2569 1847.7037 1834.7607 120.0982 -213276.6495 18471.9373 0.0000 0.0000 34520.4751 -155818.4175 298.8464 -190338.8927 -155724.5110 298.9604 109.4916 144.5327 562047.0365 9.4763 9.5029 PRESSURE: 1094000 -170.676 -83.206 80.9722 -83.2065 -392.146 12.7139 80.9711 12.7141 -327.524 GPRESSURE: 1094000 -161.65 -52.4755 41.3039 -44.4465 -375.677 -61.8233 85.1188 86.2427 -256.545 PRESSAVG: 1094000 -7.64032 -3.62193 25.4645 -3.62193 24.0662 15.1978 25.4645 15.1979 -25.2128 GPRESSAVG: 1094000 -7.21276 -3.80723 25.9855 -3.5828 24.0602 14.9926 24.92 15.6866 -25.3474 TIMING: 1094000 CPU: 2845.65, 0.0025653/step Wall: 2845.65, 0.0025653/step, 6.34627 hours remaining, 205.593750 MB of memory in use. ENERGY: 1094000 648.7379 1870.9267 1865.8726 101.6508 -212616.2138 17822.2168 0.0000 0.0000 34761.1052 -155545.7039 300.9296 -190306.8090 -155450.9283 299.8270 -296.7818 -264.6242 563551.2373 -2.9290 -2.8333 PRESSURE: 1095000 55.4839 -95.5276 43.792 -95.5277 -194.561 2.37896 43.7921 2.37944 19.7996 GPRESSURE: 1095000 65.1036 -16.4096 42.0387 -143.062 -140.355 39.8425 27.8661 52.6738 61.0093 PRESSAVG: 1095000 8.44944 -38.4342 -3.31668 -38.4342 3.78942 -12.2175 -3.3167 -12.2175 16.1207 GPRESSAVG: 1095000 7.97709 -38.0772 -3.39412 -38.8676 4.14787 -12.0314 -3.19954 -12.5322 16.1543 TIMING: 1095000 CPU: 2848.22, 0.00257058/step Wall: 2848.22, 0.00257058/step, 6.35862 hours remaining, 205.664062 MB of memory in use. ENERGY: 1095000 636.7588 1921.1012 1831.9160 110.1257 -212795.2488 18111.1080 0.0000 0.0000 34758.4422 -155425.7969 300.9065 -190184.2391 -155324.9075 300.1473 -39.7592 -4.7473 562722.4318 9.4532 9.4264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1095000 WRITING COORDINATES TO RESTART FILE AT STEP 1095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1096000 -177.154 -14.8235 42.3014 -14.8227 -119.196 146.147 42.302 146.149 -65.826 GPRESSURE: 1096000 -180.322 107.678 -14.3594 -28.4078 -76.6346 146.082 72.0629 203.37 -11.0678 PRESSAVG: 1096000 -0.762494 24.3244 -12.6465 24.3245 4.99778 17.6724 -12.6465 17.6724 8.58325 GPRESSAVG: 1096000 -0.529196 24.1921 -12.5666 24.4358 4.84797 17.5286 -12.0763 17.5078 8.75669 TIMING: 1096000 CPU: 2850.85, 0.00262932/step Wall: 2850.85, 0.00262932/step, 6.50319 hours remaining, 205.664062 MB of memory in use. ENERGY: 1096000 648.2797 1911.0815 1861.1168 106.9225 -212542.7438 18030.9920 0.0000 0.0000 34347.8795 -155636.4717 297.3522 -189984.3512 -155540.5947 299.8686 -120.7254 -89.3416 562479.9192 4.2728 4.3585 LDB: ============= START OF LOAD BALANCING ============== 2854.87 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2854.87 LDB: =============== DONE WITH MIGRATION ================ 2854.87 LDB: ============= START OF LOAD BALANCING ============== 2855.13 LDB: Largest compute 5797 load 0.023514 is 19.7% of average load 0.119454 LDB: Average compute 0.001364 is 1.1% of average load 0.119454 LDB: TIME 2855.13 LOAD: AVG 0.119454 MAX 0.171954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.57 MB LDB: TIME 2855.13 LOAD: AVG 0.119454 MAX 0.171954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.586 MB LDB: TIME 2855.13 LOAD: AVG 0.119454 MAX 0.171954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2855.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2855.14 PRESSURE: 1097000 -183.542 -87.0763 94.0787 -87.0768 -228.007 44.2535 94.0783 44.2536 -285.666 GPRESSURE: 1097000 -178.587 -72.8771 141.012 -87.1661 -217.137 -8.58679 -40.1947 7.79894 -212.427 PRESSAVG: 1097000 24.6607 10.1391 0.821037 10.1391 -28.2998 18.7651 0.821044 18.7651 4.4917 GPRESSAVG: 1097000 25.0145 10.0745 0.638601 10.5031 -28.4747 18.5587 0.569911 19.1749 4.4236 TIMING: 1097000 CPU: 2853.43, 0.00258303/step Wall: 2853.43, 0.00258303/step, 6.38798 hours remaining, 205.394531 MB of memory in use. ENERGY: 1097000 597.8841 1868.4288 1813.1032 111.3031 -212452.4478 17736.6023 0.0000 0.0000 34434.7751 -155890.3513 298.1045 -190325.1264 -155790.7245 299.4531 -232.4050 -202.7171 562424.6126 0.2842 0.3211 PRESSURE: 1098000 -197.894 -82.8468 106.588 -82.8476 142.299 191.591 106.588 191.59 20.1976 GPRESSURE: 1098000 -139.218 -77.2114 30.2824 -148.041 146.278 220.112 134.635 54.6193 54.0989 PRESSAVG: 1098000 -48.8912 -1.68078 -6.41836 -1.68079 35.6034 6.10199 -6.41834 6.10202 21.5122 GPRESSAVG: 1098000 -48.8263 -1.74383 -6.08617 -1.63247 35.7006 6.33984 -6.71874 5.88785 21.2717 TIMING: 1098000 CPU: 2856, 0.00257418/step Wall: 2856, 0.00257418/step, 6.36538 hours remaining, 205.464844 MB of memory in use. ENERGY: 1098000 639.8845 1797.8644 1809.4926 122.9698 -212570.4408 18085.3014 0.0000 0.0000 34293.9578 -155820.9702 296.8854 -190114.9280 -155728.6303 298.2650 -11.7990 20.3864 561251.4482 2.7414 2.7153 PRESSURE: 1099000 47.6187 159.55 56.6533 159.55 -65.7482 -9.14788 56.6542 -9.14827 -119.634 GPRESSURE: 1099000 4.32817 210.18 36.596 126.443 18.0898 64.9192 -25.4386 -14.9152 -58.9247 PRESSAVG: 1099000 21.4129 -3.19285 -14.365 -3.1928 11.06 -27.1657 -14.365 -27.1657 -27.9159 GPRESSAVG: 1099000 21.6575 -2.65703 -14.8632 -3.76837 10.8233 -26.5399 -13.8568 -27.24 -27.811 TIMING: 1099000 CPU: 2858.57, 0.00256417/step Wall: 2858.57, 0.00256417/step, 6.33992 hours remaining, 205.464844 MB of memory in use. ENERGY: 1099000 617.9163 1868.9037 1822.5509 113.6139 -213166.0139 18206.6650 0.0000 0.0000 34473.0561 -156063.3079 298.4359 -190536.3641 -155964.8170 299.3104 -45.9211 -12.1689 564206.1497 1.5190 1.5566 WRITING VELOCITIES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1100000 WRITING COORDINATES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1100000 51.2768 82.7646 -151.884 82.7652 -119.18 -219.748 -151.886 -219.749 -199.835 GPRESSURE: 1100000 93.3287 63.4269 -242.273 119.414 -99.4552 -257.893 -118.521 -239.152 -152.944 PRESSAVG: 1100000 -24.389 -23.6435 -34.157 -23.6435 3.04301 3.77201 -34.157 3.77207 16.286 GPRESSAVG: 1100000 -24.5389 -24.2501 -33.713 -23.1861 3.23487 3.29756 -33.9557 3.89801 16.4265 TIMING: 1100000 CPU: 2861.15, 0.00257681/step Wall: 2861.15, 0.00257681/step, 6.37044 hours remaining, 205.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100000 663.3095 1879.6926 1831.5065 119.6101 -212880.3968 18117.8586 0.0000 0.0000 34396.9902 -155871.4294 297.7774 -190268.4195 -155777.8880 298.8808 -89.2463 -53.0234 561701.7980 -1.6867 -1.6258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100000 LDB: ============= START OF LOAD BALANCING ============== 2865.17 LDB: ============== END OF LOAD BALANCING =============== 2865.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2865.17 LDB: ============= START OF LOAD BALANCING ============== 2865.43 LDB: Largest compute 5796 load 0.023293 is 19.5% of average load 0.119395 LDB: Average compute 0.001357 is 1.1% of average load 0.119395 LDB: TIME 2865.43 LOAD: AVG 0.119395 MAX 0.17397 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.828 MB LDB: TIME 2865.43 LOAD: AVG 0.119395 MAX 0.17397 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: TIME 2865.43 LOAD: AVG 0.119395 MAX 0.17397 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2865.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2865.44 PRESSURE: 1101000 -184.116 119.337 245.511 119.338 220.356 -66.3156 245.511 -66.3144 51.752 GPRESSURE: 1101000 -121.702 32.0204 218.364 206.775 212.002 -143.646 137.708 16.5408 84.7544 PRESSAVG: 1101000 7.59907 25.1721 25.7259 25.172 -11.8269 -1.51096 25.7259 -1.51094 -2.45005 GPRESSAVG: 1101000 7.77718 25.1913 25.3533 25.1669 -11.9719 -1.84053 25.439 -1.21124 -2.19051 TIMING: 1101000 CPU: 2863.73, 0.00258867/step Wall: 2863.73, 0.00258867/step, 6.39904 hours remaining, 204.515625 MB of memory in use. ENERGY: 1101000 635.0427 1870.9230 1846.0101 112.0916 -212779.5731 18123.4888 0.0000 0.0000 34405.3796 -155786.6374 297.8500 -190192.0169 -155687.7422 298.5115 29.3307 58.3515 563859.4258 -2.2260 -2.1284 PRESSURE: 1102000 -214.91 -68.715 80.3786 -68.7145 -50.3393 -89.2806 80.3788 -89.2793 13.9436 GPRESSURE: 1102000 -201.895 -16.2899 66.1448 -125.79 -26.7963 -88.8956 137.967 -125.197 82.8525 PRESSAVG: 1102000 0.0812517 -0.270652 23.7964 -0.270663 -37.567 3.29197 23.7964 3.29196 22.977 GPRESSAVG: 1102000 -0.0200877 0.11409 24.1702 -0.277775 -37.2033 3.73327 23.9076 2.86398 22.589 TIMING: 1102000 CPU: 2866.3, 0.00256986/step Wall: 2866.3, 0.00256986/step, 6.35183 hours remaining, 204.515625 MB of memory in use. ENERGY: 1102000 649.4356 1820.2571 1865.9215 98.5632 -212977.5062 18085.8884 0.0000 0.0000 34588.5849 -155868.8554 299.4360 -190457.4403 -155776.9109 299.1016 -83.7687 -48.6129 562172.3716 -4.8362 -4.8781 PRESSURE: 1103000 183.627 -153.926 -117.555 -153.927 34.137 241.496 -117.555 241.497 227.872 GPRESSURE: 1103000 235.734 -109.64 -103.741 -224.292 50.7258 191.891 -71.3183 147.943 246.403 PRESSAVG: 1103000 -5.90762 17.6116 4.08702 17.6115 -1.32304 -15.0262 4.08701 -15.0263 25.9568 GPRESSAVG: 1103000 -5.64849 17.6197 3.98952 17.4869 -1.53805 -15.5632 3.60025 -14.61 25.9507 TIMING: 1103000 CPU: 2868.88, 0.00257153/step Wall: 2868.88, 0.00257153/step, 6.35526 hours remaining, 204.515625 MB of memory in use. ENERGY: 1103000 629.1022 1877.3624 1846.7365 127.7408 -213103.3123 18507.6016 0.0000 0.0000 34578.2887 -155536.4801 299.3469 -190114.7688 -155439.4948 299.8969 148.5454 177.6210 562448.1194 6.2421 6.2547 PRESSURE: 1104000 34.3312 113.618 11.5791 113.618 -109.153 105.626 11.579 105.627 -55.0053 GPRESSURE: 1104000 42.2684 96.2347 46.1158 182.502 -37.884 84.4149 56.0059 154.896 -29.4092 PRESSAVG: 1104000 11.9269 0.833953 27.9089 0.833966 33.0993 5.897 27.9089 5.89701 -30.4465 GPRESSAVG: 1104000 12.0344 0.665516 27.5633 1.47368 33.1487 6.05214 28.4853 5.61374 -30.3819 TIMING: 1104000 CPU: 2871.45, 0.00257338/step Wall: 2871.45, 0.00257338/step, 6.35911 hours remaining, 204.515625 MB of memory in use. ENERGY: 1104000 644.3122 1980.9376 1846.1539 104.5816 -212864.2527 18196.2032 0.0000 0.0000 34688.6011 -155403.4630 300.3019 -190092.0642 -155310.4097 300.1649 -43.2756 -8.3416 563287.4419 4.8599 4.9337 LDB: ============= START OF LOAD BALANCING ============== 2875.47 LDB: ============== END OF LOAD BALANCING =============== 2875.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2875.47 LDB: ============= START OF LOAD BALANCING ============== 2875.73 LDB: Largest compute 5796 load 0.023598 is 19.8% of average load 0.119425 LDB: Average compute 0.001358 is 1.1% of average load 0.119425 LDB: TIME 2875.73 LOAD: AVG 0.119425 MAX 0.173998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 2875.73 LOAD: AVG 0.119425 MAX 0.173998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.668 MB LDB: TIME 2875.73 LOAD: AVG 0.119425 MAX 0.173998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2875.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2875.74 WRITING VELOCITIES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1105000 WRITING COORDINATES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1105000 52.494 -97.3307 55.2731 -97.3313 117.982 72.9311 55.2739 72.9324 -343.677 GPRESSURE: 1105000 138.067 -73.5201 69.1854 -113.31 160.606 -37.8586 51.8194 93.6259 -362.745 PRESSAVG: 1105000 4.48836 -12.9195 -7.88864 -12.9194 0.682166 47.4644 -7.88863 47.4645 -3.81769 GPRESSAVG: 1105000 4.47525 -12.8513 -7.72145 -12.9672 0.642716 47.143 -7.96761 47.7767 -3.67018 TIMING: 1105000 CPU: 2874.17, 0.00272329/step Wall: 2874.17, 0.00272329/step, 6.72879 hours remaining, 204.460938 MB of memory in use. ENERGY: 1105000 660.0803 1878.0370 1845.5762 109.5013 -213194.1405 18268.4496 0.0000 0.0000 34648.1216 -155784.3745 299.9515 -190432.4961 -155693.1368 299.6702 -57.7337 -21.3574 561799.1341 0.4509 0.4826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1105000 PRESSURE: 1106000 -27.3948 64.2495 113.733 64.2494 -21.4801 48.3438 113.732 48.3429 17.6836 GPRESSURE: 1106000 16.3882 159.953 157.531 94.1152 -54.576 29.6457 76.841 147.725 110.158 PRESSAVG: 1106000 -19.3824 0.0633354 13.8994 0.0633276 30.1866 -3.26897 13.8994 -3.26896 16.9491 GPRESSAVG: 1106000 -19.2986 0.0670113 13.5555 -0.106299 30.1048 -2.6012 14.0194 -3.79494 16.7564 TIMING: 1106000 CPU: 2876.74, 0.00257272/step Wall: 2876.74, 0.00257272/step, 6.35606 hours remaining, 204.460938 MB of memory in use. ENERGY: 1106000 670.7100 1907.0311 1811.1748 105.4179 -212857.6291 18168.3279 0.0000 0.0000 34595.9790 -155598.9885 299.5000 -190194.9675 -155512.3551 300.0153 -10.3971 23.9901 562031.7219 9.2511 9.1875 PRESSURE: 1107000 -275.141 -200.555 52.5632 -200.555 11.9828 -78.9979 52.5641 -78.9971 -200.188 GPRESSURE: 1107000 -244.236 -272.957 -1.98563 -177.97 38.8486 -144.176 9.24092 -91.3791 -158.929 PRESSAVG: 1107000 11.1996 -24.7564 -23.2714 -24.7564 29.1033 8.04326 -23.2714 8.04325 -29.9645 GPRESSAVG: 1107000 10.9786 -24.6831 -22.8436 -24.4344 29.1686 7.66274 -23.4197 7.80549 -29.7163 TIMING: 1107000 CPU: 2879.31, 0.00256762/step Wall: 2879.31, 0.00256762/step, 6.34273 hours remaining, 204.460938 MB of memory in use. ENERGY: 1107000 620.8902 1875.0007 1814.1313 109.9906 -212255.7611 17742.3343 0.0000 0.0000 34633.0536 -155460.3606 299.8210 -190093.4142 -155365.4244 300.2419 -154.4487 -121.4391 562500.3540 3.4462 3.4770 PRESSURE: 1108000 -119.288 -134.287 -60.2429 -134.285 -144.8 238.022 -60.2428 238.021 82.8389 GPRESSURE: 1108000 -71.4192 -188.747 18.7448 -114.6 -151.012 204.01 -42.7831 260.525 140.689 PRESSAVG: 1108000 29.2929 -50.7887 21.3535 -50.7886 -14.4436 13.9041 21.3535 13.904 -2.18751 GPRESSAVG: 1108000 29.3151 -50.5883 21.8271 -51.2483 -14.336 13.6007 21.3414 14.231 -2.46888 TIMING: 1108000 CPU: 2881.89, 0.00257673/step Wall: 2881.89, 0.00257673/step, 6.36453 hours remaining, 204.460938 MB of memory in use. ENERGY: 1108000 630.7327 1842.9833 1853.3878 95.8445 -213077.1563 18150.5270 0.0000 0.0000 34505.8414 -155997.8395 298.7197 -190503.6810 -155907.3742 299.0330 -60.4162 -27.2477 562277.9335 4.2206 4.1701 LDB: ============= START OF LOAD BALANCING ============== 2885.91 LDB: ============== END OF LOAD BALANCING =============== 2885.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2885.91 LDB: ============= START OF LOAD BALANCING ============== 2886.17 LDB: Largest compute 5796 load 0.024107 is 20.2% of average load 0.119376 LDB: Average compute 0.001354 is 1.1% of average load 0.119376 LDB: TIME 2886.17 LOAD: AVG 0.119376 MAX 0.17338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.449 MB LDB: TIME 2886.17 LOAD: AVG 0.119376 MAX 0.17338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: TIME 2886.17 LOAD: AVG 0.119376 MAX 0.17338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2886.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2886.18 PRESSURE: 1109000 -69.2207 210.891 -225.026 210.891 64.9411 -48.8431 -225.026 -48.8429 33.8495 GPRESSURE: 1109000 -44.208 213.291 -193.1 195.774 90.103 -45.0487 -274.685 -157.341 90.9256 PRESSAVG: 1109000 22.008 -16.2067 5.51958 -16.2067 -16.4244 2.0691 5.51958 2.06908 5.57729 GPRESSAVG: 1109000 22.0398 -15.9796 5.08139 -16.4578 -16.7163 3.04125 5.84776 1.49135 5.82752 TIMING: 1109000 CPU: 2884.47, 0.00258484/step Wall: 2884.47, 0.00258484/step, 6.38385 hours remaining, 204.503906 MB of memory in use. ENERGY: 1109000 579.9358 1922.3410 1826.3839 100.3533 -213062.2872 18162.1214 0.0000 0.0000 34439.2429 -156031.9090 298.1432 -190471.1519 -155942.1694 298.8842 9.8567 45.6069 561637.5868 3.7203 3.7170 PRESSURE: 1110000 -25.1764 90.3619 187.177 90.3617 -116.342 7.64286 187.176 7.64129 -82.5621 GPRESSURE: 1110000 -2.31528 -25.5794 205.956 118.457 -101.454 -31.7634 202.088 29.026 -34.5731 PRESSAVG: 1110000 -18.7823 21.2148 2.72381 21.2148 37.1701 26.6716 2.72382 26.6716 0.744871 GPRESSAVG: 1110000 -18.5851 20.5518 3.26701 21.9797 37.2956 25.6841 2.2534 27.3093 0.548018 TIMING: 1110000 CPU: 2887.05, 0.00257171/step Wall: 2887.05, 0.00257171/step, 6.35069 hours remaining, 204.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110000 635.1327 1872.5745 1829.9644 110.1012 -213024.4965 18100.2631 0.0000 0.0000 34534.7358 -155941.7247 298.9699 -190476.4605 -155843.0682 298.8998 -74.6936 -46.1141 562274.3354 6.3776 6.4195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1110000 WRITING COORDINATES TO RESTART FILE AT STEP 1110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1111000 -140.801 -5.79902 -0.267683 -5.79896 69.5334 -55.8168 -0.268286 -55.8153 -76.2755 GPRESSURE: 1111000 -80.7345 -55.9426 15.6779 39.6264 143.034 -19.0418 32.4866 -55.1218 -119.223 PRESSAVG: 1111000 -2.68933 -11.1946 8.52076 -11.1946 9.81453 3.91176 8.52077 3.91178 7.99899 GPRESSAVG: 1111000 -2.8617 -10.5775 7.85737 -11.6684 10.0132 3.72195 8.37432 3.41048 7.90083 TIMING: 1111000 CPU: 2889.67, 0.00262533/step Wall: 2889.67, 0.00262533/step, 6.48237 hours remaining, 204.503906 MB of memory in use. ENERGY: 1111000 682.3577 1912.5798 1845.0238 106.3681 -212988.5014 18153.9955 0.0000 0.0000 34343.1919 -155944.9846 297.3117 -190288.1765 -155856.3785 298.3447 -49.1809 -18.9746 561713.3290 5.0414 5.0175 PRESSURE: 1112000 -6.92301 149.119 16.2239 149.12 -23.4287 9.09193 16.224 9.0918 60.6076 GPRESSURE: 1112000 35.011 115.697 56.647 141.9 -5.01071 -32.8065 69.176 -9.3111 89.4142 PRESSAVG: 1112000 2.26253 -5.49945 2.10028 -5.49948 17.2226 -2.9298 2.10031 -2.92985 -1.60976 GPRESSAVG: 1112000 2.05687 -5.7832 2.04793 -5.44921 17.2198 -2.87061 2.76096 -2.54721 -1.31375 TIMING: 1112000 CPU: 2892.23, 0.00256189/step Wall: 2892.23, 0.00256189/step, 6.32501 hours remaining, 204.503906 MB of memory in use. ENERGY: 1112000 621.1068 1912.5164 1823.4671 98.7366 -213565.0241 18382.2716 0.0000 0.0000 34355.6881 -156371.2374 297.4198 -190726.9255 -156283.9765 297.7639 10.0853 39.8048 561704.4503 5.9585 5.9876 LDB: ============= START OF LOAD BALANCING ============== 2896.25 LDB: ============== END OF LOAD BALANCING =============== 2896.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2896.25 LDB: ============= START OF LOAD BALANCING ============== 2896.51 LDB: Largest compute 5796 load 0.022916 is 19.2% of average load 0.119492 LDB: Average compute 0.001358 is 1.1% of average load 0.119492 LDB: TIME 2896.51 LOAD: AVG 0.119492 MAX 0.172538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.043 MB LDB: TIME 2896.51 LOAD: AVG 0.119492 MAX 0.172538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.043 MB LDB: TIME 2896.51 LOAD: AVG 0.119492 MAX 0.172538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.043 MB LDB: ============== END OF LOAD BALANCING =============== 2896.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2896.52 PRESSURE: 1113000 -8.01409 -6.13777 -29.3334 -6.13864 -220.925 -10.6522 -29.3326 -10.6517 -121.457 GPRESSURE: 1113000 -33.0794 -62.0654 -49.6205 37.8162 -115.462 40.8776 -139.73 -11.711 -106.51 PRESSAVG: 1113000 -21.7697 -13.9204 13.4561 -13.9204 15.2739 -7.72588 13.4561 -7.72585 1.09341 GPRESSAVG: 1113000 -21.7749 -13.7119 13.4278 -13.6431 15.3117 -7.60914 13.2094 -7.60919 1.04744 TIMING: 1113000 CPU: 2894.81, 0.00257771/step Wall: 2894.81, 0.00257771/step, 6.36337 hours remaining, 206.566406 MB of memory in use. ENERGY: 1113000 601.8180 1903.5225 1846.8559 106.7522 -212846.8862 17946.8072 0.0000 0.0000 34283.8955 -156157.2349 296.7983 -190441.1304 -156060.4154 297.4412 -116.7989 -85.0172 561713.3890 -1.8008 -1.8053 PRESSURE: 1114000 -167.003 47.3031 33.8166 47.3018 -225.538 -7.99236 33.8166 -7.99263 -49.9253 GPRESSURE: 1114000 -225.042 48.7374 16.6771 -29.1143 -128.224 35.1154 52.2116 30.7004 0.546587 PRESSAVG: 1114000 -14.4749 11.8602 1.1315 11.8602 35.3823 -4.47509 1.13151 -4.4751 -9.7271 GPRESSAVG: 1114000 -13.9776 11.9894 1.56882 11.5801 35.4808 -4.43329 1.01884 -4.28679 -9.91122 TIMING: 1114000 CPU: 2897.38, 0.00256978/step Wall: 2897.38, 0.00256978/step, 6.34308 hours remaining, 206.839844 MB of memory in use. ENERGY: 1114000 679.7928 1845.6104 1849.9257 115.4273 -213686.8756 18401.8740 0.0000 0.0000 34314.8898 -156479.3555 297.0666 -190794.2453 -156379.9780 298.2383 -147.4890 -117.5731 561718.7968 3.7268 3.8640 PRESSURE: 1115000 -302.961 124.307 39.4747 124.308 112.515 97.8664 39.4745 97.8662 -64.918 GPRESSURE: 1115000 -238.632 159.098 93.0806 108.657 103.96 71.6315 31.879 72.3903 -19.5593 PRESSAVG: 1115000 -42.8709 1.1518 5.90666 1.15174 35.8811 -9.06276 5.90664 -9.06276 18.5039 GPRESSAVG: 1115000 -42.8785 1.11402 5.63769 1.40028 35.7084 -8.66559 5.62729 -9.12411 18.5066 TIMING: 1115000 CPU: 2899.96, 0.00257616/step Wall: 2899.96, 0.00257616/step, 6.35811 hours remaining, 206.839844 MB of memory in use. ENERGY: 1115000 683.8967 1853.3475 1854.4122 127.4034 -213236.5112 18186.6261 0.0000 0.0000 34581.8568 -155948.9685 299.3778 -190530.8253 -155852.4897 298.0639 -85.1214 -51.4106 561928.3925 3.8380 3.7788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1115000 WRITING COORDINATES TO RESTART FILE AT STEP 1115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1116000 19.0119 -21.6799 7.46413 -21.6782 14.8174 -12.0107 7.46322 -12.0094 -218.934 GPRESSURE: 1116000 65.1877 -11.0678 14.7527 18.897 23.9309 10.0983 43.0169 -45.0366 -177.056 PRESSAVG: 1116000 1.91737 -13.5872 9.24877 -13.5872 0.740569 -11.4733 9.2488 -11.4732 -2.73081 GPRESSAVG: 1116000 1.63806 -13.5282 9.11163 -13.1555 0.850833 -12.3027 9.39824 -11.2552 -2.41758 TIMING: 1116000 CPU: 2902.54, 0.00258077/step Wall: 2902.54, 0.00258077/step, 6.36876 hours remaining, 206.839844 MB of memory in use. ENERGY: 1116000 651.3089 1955.5275 1826.2855 106.5705 -213198.2049 18151.1522 0.0000 0.0000 34748.7929 -155758.5674 300.8230 -190507.3603 -155658.3959 299.0900 -61.7015 -29.3123 563110.4835 -0.0243 0.0238 LDB: ============= START OF LOAD BALANCING ============== 2906.56 LDB: ============== END OF LOAD BALANCING =============== 2906.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2906.56 LDB: ============= START OF LOAD BALANCING ============== 2906.81 LDB: Largest compute 5796 load 0.022204 is 18.6% of average load 0.119406 LDB: Average compute 0.001351 is 1.1% of average load 0.119406 LDB: TIME 2906.82 LOAD: AVG 0.119406 MAX 0.177155 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.031 MB LDB: TIME 2906.82 LOAD: AVG 0.119406 MAX 0.177155 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.031 MB LDB: TIME 2906.82 LOAD: AVG 0.119406 MAX 0.177155 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.031 MB LDB: ============== END OF LOAD BALANCING =============== 2906.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2906.83 PRESSURE: 1117000 99.3311 126.54 -36.3047 126.54 101.438 -112.731 -36.3047 -112.732 164.077 GPRESSURE: 1117000 87.9018 34.264 10.6284 93.3784 149.423 -73.529 -137.701 -177.957 225.425 PRESSAVG: 1117000 -6.27806 0.2299 -22.4718 0.229886 37.8792 -26.3487 -22.4718 -26.3488 -21.2723 GPRESSAVG: 1117000 -6.27471 0.0259342 -22.2692 -0.0403565 37.7878 -25.7049 -22.8528 -26.614 -21.5353 TIMING: 1117000 CPU: 2905.12, 0.00258099/step Wall: 2905.12, 0.00258099/step, 6.3686 hours remaining, 206.113281 MB of memory in use. ENERGY: 1117000 632.3780 1972.0059 1821.8294 99.4416 -213302.7900 18299.5956 0.0000 0.0000 34637.3490 -155840.1905 299.8582 -190477.5395 -155751.9925 299.4895 121.6153 154.2500 560984.9453 3.4429 3.3259 PRESSURE: 1118000 -134.186 133.072 116.551 133.072 50.4267 -59.0131 116.55 -59.0126 -48.8225 GPRESSURE: 1118000 -82.4067 104.223 143.327 183.441 113.148 -16.7817 152.989 -35.9564 -65.0916 PRESSAVG: 1118000 -18.9811 -31.9537 2.72276 -31.9537 29.0921 -8.33403 2.72275 -8.334 4.35773 GPRESSAVG: 1118000 -19.1707 -31.5651 2.30966 -32.4593 29.0357 -7.9934 3.33156 -8.56329 4.45391 TIMING: 1118000 CPU: 2907.69, 0.00257267/step Wall: 2907.69, 0.00257267/step, 6.34735 hours remaining, 206.113281 MB of memory in use. ENERGY: 1118000 639.2129 1793.6303 1837.6318 109.6376 -213007.2086 18004.9086 0.0000 0.0000 34566.9701 -156055.2172 299.2489 -190622.1874 -155952.3494 298.5962 -44.1939 -11.4500 559303.6449 4.8229 4.7730 PRESSURE: 1119000 25.5025 -82.4181 -4.27299 -82.4175 -167.394 7.10843 -4.27321 7.1095 222.815 GPRESSURE: 1119000 47.1862 -58.7734 -2.3921 -62.5628 -180.465 -8.6218 77.1453 16.8312 292.085 PRESSAVG: 1119000 11.1265 -1.27528 -12.5263 -1.27524 -29.1848 24.3774 -12.5263 24.3774 30.0103 GPRESSAVG: 1119000 11.516 -1.24788 -12.5331 -1.0542 -29.4733 24.1424 -12.8825 24.1494 30.0078 TIMING: 1119000 CPU: 2910.26, 0.00257036/step Wall: 2910.26, 0.00257036/step, 6.34093 hours remaining, 206.113281 MB of memory in use. ENERGY: 1119000 625.1019 1870.6814 1813.6301 118.3961 -212967.2755 18088.2952 0.0000 0.0000 34433.9184 -156017.2524 298.0971 -190451.1707 -155925.7473 298.7463 26.9745 52.9356 561524.9088 3.9840 4.0168 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1120000 WRITING COORDINATES TO RESTART FILE AT STEP 1120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1120000 205.845 99.2538 -76.118 99.2531 156.318 -103.143 -76.1168 -103.143 140.687 GPRESSURE: 1120000 263.807 19.9444 -21.511 173.737 187.788 -117.596 -74.9315 -123.349 146.865 PRESSAVG: 1120000 -36.5112 -23.0096 6.40384 -23.0096 -1.59601 53.4979 6.40381 53.4979 44.7289 GPRESSAVG: 1120000 -36.6323 -22.8225 6.66618 -22.9275 -1.21026 53.3147 6.47062 53.9245 44.3472 TIMING: 1120000 CPU: 2912.94, 0.00267545/step Wall: 2912.94, 0.00267545/step, 6.59945 hours remaining, 206.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120000 622.9987 1820.4216 1836.4424 110.3216 -213669.9988 18478.9864 0.0000 0.0000 34627.7212 -156173.1069 299.7748 -190800.8281 -156085.2789 298.0339 167.6166 199.4869 560727.3103 2.2072 2.1682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1120000 LDB: ============= START OF LOAD BALANCING ============== 2916.96 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2916.96 LDB: =============== DONE WITH MIGRATION ================ 2916.96 LDB: ============= START OF LOAD BALANCING ============== 2917.22 LDB: Largest compute 5797 load 0.022656 is 19.0% of average load 0.119487 LDB: Average compute 0.001348 is 1.1% of average load 0.119487 LDB: TIME 2917.22 LOAD: AVG 0.119487 MAX 0.175437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.98 MB LDB: TIME 2917.22 LOAD: AVG 0.119487 MAX 0.175437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.98 MB LDB: TIME 2917.22 LOAD: AVG 0.119487 MAX 0.175437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2917.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2917.23 PRESSURE: 1121000 208.756 -31.2426 -96.3766 -31.2415 119.795 -40.2917 -96.378 -40.2924 292.926 GPRESSURE: 1121000 275.589 -18.1203 -128.179 -37.8376 120.444 -112.914 -64.5655 -64.4685 311.733 PRESSAVG: 1121000 2.60962 27.6409 6.03512 27.6408 6.87065 5.81691 6.03511 5.81689 -0.844705 GPRESSAVG: 1121000 2.39386 27.3778 5.99876 27.3087 6.87171 5.99589 6.73572 5.83245 -0.776543 TIMING: 1121000 CPU: 2915.52, 0.00258133/step Wall: 2915.52, 0.00258133/step, 6.36656 hours remaining, 204.046875 MB of memory in use. ENERGY: 1121000 647.2312 1842.3154 1873.2351 108.8817 -213539.0168 18535.6596 0.0000 0.0000 34781.0467 -155750.6472 301.1022 -190531.6939 -155656.1076 298.4937 207.1589 235.9221 560811.8315 2.8785 2.8297 PRESSURE: 1122000 161.538 -34.8517 88.8375 -34.8521 310.081 -76.2419 88.8379 -76.241 158.336 GPRESSURE: 1122000 224.873 -77.5207 107.197 -46.1378 333.03 -52.8312 97.458 -118.558 185.917 PRESSAVG: 1122000 13.9135 13.7771 32.4193 13.7771 -23.7619 -11.9943 32.4193 -11.9943 11.896 GPRESSAVG: 1122000 14.1902 13.3256 32.4385 14.2942 -24.0372 -11.4669 31.9939 -12.1334 11.6755 TIMING: 1122000 CPU: 2918.09, 0.00257061/step Wall: 2918.09, 0.00257061/step, 6.33942 hours remaining, 204.046875 MB of memory in use. ENERGY: 1122000 618.8988 1893.7529 1821.9729 100.1293 -213176.8456 18453.1476 0.0000 0.0000 34783.2688 -155505.6753 301.1214 -190288.9440 -155411.6368 299.5594 209.9850 247.9399 561905.6214 0.6826 0.6095 PRESSURE: 1123000 293.272 4.05932 -35.1361 4.05972 16.2112 -12.0036 -35.1359 -12.0041 -32.2545 GPRESSURE: 1123000 318.783 3.80595 7.71605 -32.1126 43.2039 -1.35449 -74.2365 6.19706 23.8128 PRESSAVG: 1123000 22.9305 31.1139 13.936 31.1139 -44.047 30.2667 13.936 30.2667 26.1397 GPRESSAVG: 1123000 22.9776 31.7448 13.549 30.9167 -43.9971 29.6351 13.9372 30.464 26.0545 TIMING: 1123000 CPU: 2920.67, 0.00257855/step Wall: 2920.67, 0.00257855/step, 6.35827 hours remaining, 204.046875 MB of memory in use. ENERGY: 1123000 654.7145 1833.5906 1859.0152 110.2804 -212774.0024 18336.5837 0.0000 0.0000 34502.9128 -155476.9051 298.6944 -189979.8179 -155387.2048 299.7489 92.4094 128.5999 561625.2642 1.6744 1.6783 PRESSURE: 1124000 -159.062 86.1719 32.7379 86.1716 -28.8064 -165.192 32.7373 -165.192 -141.646 GPRESSURE: 1124000 -96.9452 18.6074 13.6629 150.597 -30.1625 -123.317 90.1301 -121.281 -108.462 PRESSAVG: 1124000 -11.6104 -4.00122 -7.98446 -4.00116 -3.00089 1.35622 -7.98451 1.35622 45.2024 GPRESSAVG: 1124000 -11.9854 -3.82803 -7.41164 -3.94287 -2.98846 1.65342 -8.20499 1.09518 45.3028 TIMING: 1124000 CPU: 2923.24, 0.00257354/step Wall: 2923.24, 0.00257354/step, 6.34521 hours remaining, 204.046875 MB of memory in use. ENERGY: 1124000 626.3166 1867.6312 1845.1570 113.1719 -212512.7608 17729.3847 0.0000 0.0000 34618.4123 -155712.6871 299.6943 -190331.0995 -155619.7956 300.3442 -109.8381 -78.5233 561981.2158 10.1970 10.1096 LDB: ============= START OF LOAD BALANCING ============== 2927.26 LDB: ============== END OF LOAD BALANCING =============== 2927.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2927.26 LDB: ============= START OF LOAD BALANCING ============== 2927.52 LDB: Largest compute 5796 load 0.024820 is 20.8% of average load 0.119467 LDB: Average compute 0.001343 is 1.1% of average load 0.119467 LDB: TIME 2927.53 LOAD: AVG 0.119467 MAX 0.175646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.312 MB LDB: TIME 2927.53 LOAD: AVG 0.119467 MAX 0.175646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.312 MB LDB: TIME 2927.53 LOAD: AVG 0.119467 MAX 0.175646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2927.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2927.53 PRESSURE: 1125000 92.4874 -148.249 -139.344 -148.249 -13.3666 -74.9229 -139.343 -74.9236 224.093 GPRESSURE: 1125000 93.344 -83.5962 -137.023 -165.754 65.687 -110.232 -221.52 -88.8335 245.535 PRESSAVG: 1125000 -0.282242 -2.01349 -1.18277 -2.01347 -3.25775 -1.45955 -1.1828 -1.45957 0.964108 GPRESSAVG: 1125000 -0.0261756 -2.33742 -1.27724 -1.71698 -3.46081 -1.72866 -1.4677 -1.42395 0.835135 TIMING: 1125000 CPU: 2925.83, 0.00258551/step Wall: 2925.83, 0.00258551/step, 6.37401 hours remaining, 204.824219 MB of memory in use. ENERGY: 1125000 656.2270 1862.9992 1835.6575 109.9087 -213355.8885 18396.0989 0.0000 0.0000 34534.5716 -155960.4256 298.9684 -190494.9972 -155864.3404 298.7443 101.0714 134.8553 562498.0040 -0.8586 -0.8839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1125000 WRITING COORDINATES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1126000 -212.052 149.965 -20.3637 149.964 -39.9301 36.0557 -20.3641 36.0564 -14.5111 GPRESSURE: 1126000 -143.224 231.29 -92.9798 70.508 -86.1556 -6.1993 80.2545 26.9366 56.3716 PRESSAVG: 1126000 7.2938 11.8996 -5.74001 11.8996 -11.8977 -22.1621 -5.74002 -22.162 -9.85094 GPRESSAVG: 1126000 7.15272 12.1321 -6.37029 11.5167 -11.7642 -21.5995 -5.30371 -22.3116 -9.71037 TIMING: 1126000 CPU: 2928.44, 0.00261787/step Wall: 2928.44, 0.00261787/step, 6.45305 hours remaining, 205.027344 MB of memory in use. ENERGY: 1126000 635.6361 1804.2060 1855.2500 109.4258 -213551.4889 18287.4057 0.0000 0.0000 34781.5751 -156077.9903 301.1068 -190859.5653 -155981.7347 298.2029 -88.8311 -57.6695 561523.7598 -4.8183 -4.7740 PRESSURE: 1127000 0.916146 -204.833 10.8099 -204.834 -58.7881 68.9871 10.8113 68.9866 -174.806 GPRESSURE: 1127000 11.4104 -190.998 -19.8022 -235.065 -33.5508 103.118 15.7753 23.5646 -126.404 PRESSAVG: 1127000 7.70866 0.151042 14.0583 0.151056 14.1593 -4.22631 14.0583 -4.22631 -13.3523 GPRESSAVG: 1127000 7.89701 0.185908 14.5426 0.198191 13.9411 -4.50534 13.3286 -3.72443 -13.335 TIMING: 1127000 CPU: 2931.02, 0.002572/step Wall: 2931.02, 0.002572/step, 6.33926 hours remaining, 205.027344 MB of memory in use. ENERGY: 1127000 607.3401 1863.2654 1831.7233 108.8185 -213113.8286 18155.7681 0.0000 0.0000 34540.6263 -156006.2869 299.0209 -190546.9131 -155907.1254 298.5710 -77.5593 -49.5149 563278.0678 2.8386 2.8344 PRESSURE: 1128000 95.7441 -95.5566 78.641 -95.5562 369.331 124.776 78.6405 124.775 80.2247 GPRESSURE: 1128000 110.383 -168.213 84.5317 46.5982 369.516 97.4445 52.2471 126.266 163.39 PRESSAVG: 1128000 10.4051 -10.5184 7.2915 -10.5184 10.8468 27.3536 7.2915 27.3536 -34.6349 GPRESSAVG: 1128000 10.3329 -10.3879 6.93501 -10.3177 10.8008 27.4612 7.77707 27.4147 -34.874 TIMING: 1128000 CPU: 2933.59, 0.00257774/step Wall: 2933.59, 0.00257774/step, 6.3527 hours remaining, 205.027344 MB of memory in use. ENERGY: 1128000 643.4409 1881.7631 1847.8471 110.5391 -212975.5922 18311.6518 0.0000 0.0000 34509.0238 -155671.3265 298.7473 -190180.3503 -155578.8603 298.5788 181.7668 214.4299 561684.2930 -4.4610 -4.5801 LDB: ============= START OF LOAD BALANCING ============== 2937.62 LDB: ============== END OF LOAD BALANCING =============== 2937.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2937.62 LDB: ============= START OF LOAD BALANCING ============== 2937.88 LDB: Largest compute 5796 load 0.024812 is 20.8% of average load 0.119482 LDB: Average compute 0.001351 is 1.1% of average load 0.119482 LDB: TIME 2937.88 LOAD: AVG 0.119482 MAX 0.172157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.113 MB LDB: TIME 2937.88 LOAD: AVG 0.119482 MAX 0.172157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.191 MB LDB: TIME 2937.88 LOAD: AVG 0.119482 MAX 0.172157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.191 MB LDB: ============== END OF LOAD BALANCING =============== 2937.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2937.89 PRESSURE: 1129000 -181.597 52.6224 -183.276 52.6216 -112.501 -36.3078 -183.276 -36.3097 23.6088 GPRESSURE: 1129000 -111.264 40.766 -74.9084 8.78346 -120.021 2.90514 -197.444 7.06163 55.0269 PRESSAVG: 1129000 26.4714 -38.4494 -0.781521 -38.4494 -13.1834 16.9861 -0.781486 16.9861 -10.5015 GPRESSAVG: 1129000 26.4601 -38.551 -0.452708 -38.6842 -13.1295 16.7061 -0.908733 16.8248 -10.6364 TIMING: 1129000 CPU: 2936.18, 0.00258627/step Wall: 2936.18, 0.00258627/step, 6.37301 hours remaining, 205.859375 MB of memory in use. ENERGY: 1129000 598.4753 1873.1832 1848.2219 104.9334 -212519.6659 17984.4208 0.0000 0.0000 34764.4800 -155345.9514 300.9588 -190110.4314 -155246.9913 299.4361 -90.1629 -58.7527 564012.4979 0.9289 0.8980 PRESSURE: 1130000 215.186 13.1315 -106.838 13.1313 34.5353 -27.2308 -106.837 -27.2304 50.7937 GPRESSURE: 1130000 229.912 -21.9935 21.6805 8.26411 36.3763 55.2464 -124.635 -85.1223 129.094 PRESSAVG: 1130000 -23.909 6.66203 12.3567 6.66202 -33.8993 8.03809 12.3567 8.03812 54.9422 GPRESSAVG: 1130000 -24.1971 6.20968 11.7467 6.56288 -34.0644 8.13537 12.4245 8.17741 55.022 TIMING: 1130000 CPU: 2938.76, 0.00257811/step Wall: 2938.76, 0.00257811/step, 6.35217 hours remaining, 206.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130000 681.8601 1824.0374 1848.5529 101.4905 -212708.6005 18390.9066 0.0000 0.0000 34565.2184 -155296.5345 299.2338 -189861.7529 -155195.6789 300.4705 100.1717 131.7942 563447.1969 -0.9554 -1.0798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1130000 WRITING COORDINATES TO RESTART FILE AT STEP 1130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1131000 51.0294 -85.4124 17.4456 -85.4136 -31.2194 35.9955 17.4449 35.9965 -191.545 GPRESSURE: 1131000 49.7606 -120.196 1.94915 -86.3325 13.1977 112.722 81.9958 -6.87574 -137.753 PRESSAVG: 1131000 31.9433 -16.3548 -11.22 -16.3548 -13.282 25.815 -11.2199 25.815 -30.792 GPRESSAVG: 1131000 32.2036 -16.1881 -10.481 -15.8706 -13.2132 25.8665 -11.5533 25.7745 -31.0722 TIMING: 1131000 CPU: 2941.36, 0.00259754/step Wall: 2941.36, 0.00259754/step, 6.39934 hours remaining, 206.062500 MB of memory in use. ENERGY: 1131000 657.5691 1913.8327 1844.0802 102.4774 -212805.8273 18089.1316 0.0000 0.0000 34868.0093 -155330.7270 301.8550 -190198.7363 -155240.7642 300.6713 -57.2450 -24.9315 561487.7813 -4.0435 -4.0273 PRESSURE: 1132000 2.96367 140.753 192.037 140.754 -33.2954 36.7795 192.036 36.7803 270.688 GPRESSURE: 1132000 80.0682 207.119 252.913 85.6417 -10.8105 98.4387 270.267 -55.1208 269.842 PRESSAVG: 1132000 -11.6725 -21.2404 18.1426 -21.2404 8.53672 26.1926 18.1426 26.1926 14.94 GPRESSAVG: 1132000 -11.7228 -21.2007 18.0303 -21.0419 8.65602 26.2968 18.033 25.794 15.0788 TIMING: 1132000 CPU: 2943.92, 0.00256849/step Wall: 2943.92, 0.00256849/step, 6.32706 hours remaining, 206.062500 MB of memory in use. ENERGY: 1132000 649.1052 1875.6411 1878.7193 107.9815 -213035.5542 18396.3485 0.0000 0.0000 34577.8397 -155549.9190 299.3430 -190127.7587 -155452.6223 300.0055 80.1187 113.0333 561759.1005 3.9348 4.0040 LDB: ============= START OF LOAD BALANCING ============== 2947.95 LDB: ============== END OF LOAD BALANCING =============== 2947.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2947.95 LDB: ============= START OF LOAD BALANCING ============== 2948.21 LDB: Largest compute 5796 load 0.024136 is 20.2% of average load 0.119462 LDB: Average compute 0.001352 is 1.1% of average load 0.119462 LDB: TIME 2948.21 LOAD: AVG 0.119462 MAX 0.173362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 2948.21 LOAD: AVG 0.119462 MAX 0.173362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: TIME 2948.21 LOAD: AVG 0.119462 MAX 0.173362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: ============== END OF LOAD BALANCING =============== 2948.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2948.22 PRESSURE: 1133000 -254.429 73.6986 90.136 73.6995 -99.8294 -63.5881 90.1362 -63.5881 19.008 GPRESSURE: 1133000 -215.327 99.6176 81.5553 90.7907 -42.7955 45.3329 91.4255 -137.164 25.5865 PRESSAVG: 1133000 0.515055 13.13 10.346 13.13 12.6397 -14.0906 10.3459 -14.0905 -17.6139 GPRESSAVG: 1133000 0.373152 12.9816 10.0128 12.9174 12.8827 -14.2508 10.3469 -13.5164 -17.666 TIMING: 1133000 CPU: 2946.5, 0.00258032/step Wall: 2946.5, 0.00258032/step, 6.35546 hours remaining, 207.339844 MB of memory in use. ENERGY: 1133000 668.5017 1891.6185 1864.5880 103.9058 -212671.7946 18036.9895 0.0000 0.0000 34850.2326 -155255.9586 301.7011 -190106.1912 -155161.6043 299.9875 -111.7501 -77.5119 561755.2052 -1.4864 -1.4700 PRESSURE: 1134000 -307.809 -10.7767 202.335 -10.7776 -75.3689 8.5856 202.336 8.58548 -135.066 GPRESSURE: 1134000 -258.905 51.0446 187.874 -160.297 -28.7657 71.3245 201.351 10.7321 -118.774 PRESSAVG: 1134000 -27.9404 29.1917 -15.5274 29.1917 21.3439 0.013009 -15.5274 0.0129686 6.64221 GPRESSAVG: 1134000 -27.6363 29.3631 -15.5076 28.8378 20.9926 -0.0511871 -15.7379 0.354705 6.49761 TIMING: 1134000 CPU: 2949.07, 0.00256257/step Wall: 2949.07, 0.00256257/step, 6.31105 hours remaining, 207.542969 MB of memory in use. ENERGY: 1134000 644.9064 1853.3417 1848.1578 98.9314 -212728.2700 17963.1715 0.0000 0.0000 34623.8770 -155695.8843 299.7416 -190319.7613 -155594.0087 299.7041 -172.7483 -135.4817 561534.6331 0.0152 -0.0487 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1135000 WRITING COORDINATES TO RESTART FILE AT STEP 1135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1135000 -174.316 -24.9289 14.6832 -24.9293 153.961 -80.3176 14.683 -80.3175 -58.0795 GPRESSURE: 1135000 -105.252 -112.815 49.0504 112.029 144.379 34.5187 -104.172 -138.336 -22.1399 PRESSAVG: 1135000 11.2967 -4.78937 -36.8367 -4.78942 -27.6869 -12.1657 -36.8368 -12.1657 9.80409 GPRESSAVG: 1135000 11.2738 -5.06514 -36.8177 -4.16554 -27.7689 -11.8752 -36.459 -12.8179 10.0292 TIMING: 1135000 CPU: 2951.69, 0.00262462/step Wall: 2951.69, 0.00262462/step, 6.46313 hours remaining, 207.542969 MB of memory in use. ENERGY: 1135000 640.5325 1866.0725 1855.2110 98.8502 -212686.4605 17962.6341 0.0000 0.0000 34662.5348 -155600.6254 300.0762 -190263.1601 -155509.1490 299.7214 -26.1450 5.6623 561575.8290 -2.1954 -2.1553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1135000 WRITING VELOCITIES TO RESTART FILE AT STEP 1135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1136000 -68.1446 -60.0156 17.7734 -60.0164 111.045 -88.7626 17.7745 -88.7646 -111.395 GPRESSURE: 1136000 -32.1786 -88.0422 -1.49737 -8.66737 150.745 -61.2022 -2.93903 -87.879 -87.4149 PRESSAVG: 1136000 11.488 8.066 0.315221 8.06603 35.9324 -21.5854 0.315265 -21.5854 -37.8962 GPRESSAVG: 1136000 11.5911 8.00713 0.199166 7.85553 36.177 -21.9658 0.256589 -21.4532 -38.1946 TIMING: 1136000 CPU: 2954.27, 0.00257578/step Wall: 2954.27, 0.00257578/step, 6.34214 hours remaining, 207.542969 MB of memory in use. ENERGY: 1136000 668.8151 1889.7816 1851.6047 121.8098 -212899.1202 18315.4175 0.0000 0.0000 34584.2301 -155467.4614 299.3983 -190051.6915 -155377.2505 299.9013 -22.8316 10.3840 562469.8390 3.1748 3.1912 LDB: ============= START OF LOAD BALANCING ============== 2958.29 LDB: ============== END OF LOAD BALANCING =============== 2958.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2958.29 LDB: ============= START OF LOAD BALANCING ============== 2958.55 LDB: Largest compute 5796 load 0.023803 is 19.9% of average load 0.119466 LDB: Average compute 0.001352 is 1.1% of average load 0.119466 LDB: TIME 2958.55 LOAD: AVG 0.119466 MAX 0.175915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.938 MB LDB: TIME 2958.55 LOAD: AVG 0.119466 MAX 0.175915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.938 MB LDB: TIME 2958.55 LOAD: AVG 0.119466 MAX 0.175915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.938 MB LDB: ============== END OF LOAD BALANCING =============== 2958.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2958.56 PRESSURE: 1137000 -94.3262 -48.2076 -80.6091 -48.2067 -373.256 -139.337 -80.61 -139.337 45.5924 GPRESSURE: 1137000 -70.507 24.5801 8.61257 -105.105 -302.922 -122.226 -92.7123 -93.7485 35.413 PRESSAVG: 1137000 24.7985 -0.5183 -31.3455 -0.518298 -20.8427 -31.5456 -31.3456 -31.5456 -5.19924 GPRESSAVG: 1137000 24.6914 -0.278687 -30.9331 -0.606541 -20.603 -31.2174 -31.4805 -31.7571 -5.18714 TIMING: 1137000 CPU: 2956.85, 0.00258001/step Wall: 2956.85, 0.00258001/step, 6.35184 hours remaining, 205.539062 MB of memory in use. ENERGY: 1137000 681.9550 1902.2675 1845.9608 108.3292 -213101.4020 18279.0040 0.0000 0.0000 34730.2435 -155553.6419 300.6624 -190283.8854 -155458.9040 299.8264 -140.6634 -112.6720 564442.2471 -0.4145 -0.3662 PRESSURE: 1138000 -142.29 -76.6493 -49.1516 -76.6492 -182.886 82.6348 -49.1513 82.635 -89.1185 GPRESSURE: 1138000 -145.476 -47.0452 29.033 -94.2495 -117.088 18.6324 -162.2 160.749 -55.0821 PRESSAVG: 1138000 31.8678 -17.7124 -6.78419 -17.7124 10.6905 27.2349 -6.78416 27.2349 -38.679 GPRESSAVG: 1138000 31.7063 -17.4005 -7.3209 -17.9357 10.4229 26.7789 -6.93685 27.5143 -38.6811 TIMING: 1138000 CPU: 2959.42, 0.00257087/step Wall: 2959.42, 0.00257087/step, 6.32862 hours remaining, 205.609375 MB of memory in use. ENERGY: 1138000 685.9131 1834.6530 1842.8772 109.4423 -212531.7352 17930.2889 0.0000 0.0000 34824.9304 -155303.6303 301.4821 -190128.5607 -155208.6646 299.8263 -138.0984 -105.8821 562847.1371 1.2931 1.1494 PRESSURE: 1139000 -167.515 150.004 -152.251 150.002 -70.8741 67.523 -152.251 67.5237 147.448 GPRESSURE: 1139000 -103.78 169.432 -94.0669 87.2521 -64.0475 20.8174 -110.24 86.6739 166.469 PRESSAVG: 1139000 12.6951 -35.7705 17.8237 -35.7706 -5.10822 33.3172 17.8237 33.3172 9.21203 GPRESSAVG: 1139000 12.3687 -36.1793 18.3019 -35.7677 -5.14031 33.4192 17.995 32.8154 9.60144 TIMING: 1139000 CPU: 2961.98, 0.00256104/step Wall: 2961.98, 0.00256104/step, 6.30372 hours remaining, 205.609375 MB of memory in use. ENERGY: 1139000 618.7037 1903.6715 1871.9969 107.4610 -212795.3801 18247.9971 0.0000 0.0000 34437.5071 -155608.0428 298.1281 -190045.5499 -155517.3344 299.5212 -30.3137 -0.4528 564653.6995 5.5996 5.6099 PRESSURE: 1140000 -18.768 81.3183 -56.6871 81.3179 -63.3747 78.2648 -56.688 78.2648 -125.169 GPRESSURE: 1140000 32.6544 100.815 -96.6579 125.327 -14.7961 -72.1063 -94.811 87.8361 -126.824 PRESSAVG: 1140000 9.98548 -18.8547 -9.20393 -18.8547 -33.6259 -12.7864 -9.20392 -12.7864 15.5227 GPRESSAVG: 1140000 10.2877 -18.7165 -9.76703 -18.9988 -33.8895 -12.8795 -9.22632 -12.5445 15.341 TIMING: 1140000 CPU: 2964.55, 0.00257555/step Wall: 2964.55, 0.00257555/step, 6.33872 hours remaining, 205.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140000 642.3759 1849.2752 1859.4759 98.2097 -212680.3350 18152.4464 0.0000 0.0000 34736.5763 -155341.9755 300.7172 -190078.5518 -155255.5122 299.6595 -69.1038 -36.3217 564631.3973 -2.7059 -2.7536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1140000 WRITING COORDINATES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2968.64 LDB: ============== END OF LOAD BALANCING =============== 2968.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2968.64 LDB: ============= START OF LOAD BALANCING ============== 2968.89 LDB: Largest compute 5796 load 0.025137 is 21.0% of average load 0.119477 LDB: Average compute 0.001359 is 1.1% of average load 0.119477 LDB: TIME 2968.9 LOAD: AVG 0.119477 MAX 0.171977 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.043 MB LDB: TIME 2968.9 LOAD: AVG 0.119477 MAX 0.171977 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.117 MB LDB: TIME 2968.9 LOAD: AVG 0.119477 MAX 0.171977 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2968.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2968.9 PRESSURE: 1141000 -30.7209 -243.238 -46.2629 -243.238 138.938 37.2942 -46.2628 37.295 -60.5521 GPRESSURE: 1141000 12.3071 -220.556 -40.6541 -278.954 170.242 28.0511 -109.507 14.5732 -32.3284 PRESSAVG: 1141000 11.761 6.78906 -0.336906 6.78905 -23.7188 -11.7245 -0.336884 -11.7246 12.2293 GPRESSAVG: 1141000 11.7259 6.31818 -0.0853119 7.35278 -23.6712 -11.4969 -0.486555 -11.9073 12.1338 TIMING: 1141000 CPU: 2967.2, 0.00264145/step Wall: 2967.2, 0.00264145/step, 6.50017 hours remaining, 204.312500 MB of memory in use. ENERGY: 1141000 621.3407 1872.7363 1849.4463 103.8049 -212537.0136 18024.6322 0.0000 0.0000 34559.9133 -155505.1398 299.1878 -190065.0531 -155410.0859 299.9596 15.8882 50.0736 561125.2408 0.0905 0.0628 PRESSURE: 1142000 75.99 -19.3032 -48.1046 -19.3031 -216.056 -204.833 -48.1067 -204.833 -188.886 GPRESSURE: 1142000 130.062 -50.1398 -20.0439 30.9008 -207.379 -232.542 -135.56 -200.962 -155.644 PRESSAVG: 1142000 -14.4348 0.969797 -32.4781 0.969789 17.6187 -17.3226 -32.4781 -17.3225 -6.33219 GPRESSAVG: 1142000 -14.3621 1.45286 -33.1158 0.646762 18.0282 -17.3723 -32.3386 -17.393 -6.40493 TIMING: 1142000 CPU: 2969.77, 0.00256876/step Wall: 2969.77, 0.00256876/step, 6.32059 hours remaining, 204.312500 MB of memory in use. ENERGY: 1142000 660.9070 1833.6077 1853.3728 100.5199 -212832.6262 18131.1383 0.0000 0.0000 34590.9421 -155662.1383 299.4564 -190253.0805 -155566.2205 299.4414 -109.6504 -77.6537 564004.8050 -1.0494 -0.9130 PRESSURE: 1143000 61.7704 -169.49 -1.28663 -169.491 71.0152 -28.4612 -1.28722 -28.4591 -217.998 GPRESSURE: 1143000 149.155 -130.062 -21.5309 -247.671 117.472 -86.4449 11.1859 -50.664 -245.351 PRESSAVG: 1143000 -3.71853 9.65665 -33.5519 9.65665 9.94731 -25.8945 -33.5519 -25.8945 2.78506 GPRESSAVG: 1143000 -4.14317 9.83345 -32.9788 9.21137 10.0674 -25.733 -33.7966 -25.7544 2.81457 TIMING: 1143000 CPU: 2972.33, 0.00256942/step Wall: 2972.33, 0.00256942/step, 6.32149 hours remaining, 204.312500 MB of memory in use. ENERGY: 1143000 634.0372 1881.2174 1819.6338 104.2563 -212808.0625 18160.6727 0.0000 0.0000 34452.7159 -155755.5291 298.2598 -190208.2451 -155665.0017 299.3816 -28.4042 7.0919 562636.5386 3.0046 2.9129 PRESSURE: 1144000 117.7 -14.5643 22.5374 -14.5645 10.9302 68.1839 22.5366 68.1835 27.2361 GPRESSURE: 1144000 176.968 -2.12509 94.4716 -112.341 22.1423 33.4975 -108.224 101.659 58.8403 PRESSAVG: 1144000 -13.3415 20.576 -2.04083 20.576 -1.58002 -11.3224 -2.04085 -11.3225 10.3449 GPRESSAVG: 1144000 -13.2706 20.6062 -2.4515 20.6747 -1.5338 -11.4539 -1.71347 -11.5141 9.92862 TIMING: 1144000 CPU: 2974.91, 0.00257064/step Wall: 2974.91, 0.00257064/step, 6.32378 hours remaining, 204.312500 MB of memory in use. ENERGY: 1144000 640.3939 1900.5468 1842.0972 112.5718 -213085.4806 18384.4455 0.0000 0.0000 34469.2207 -155736.2047 298.4027 -190205.4254 -155637.8321 299.8400 51.9553 85.9835 562866.2728 -1.5255 -1.6253 LDB: ============= START OF LOAD BALANCING ============== 2978.93 LDB: ============== END OF LOAD BALANCING =============== 2978.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2978.93 LDB: ============= START OF LOAD BALANCING ============== 2979.18 LDB: Largest compute 5785 load 0.022871 is 19.1% of average load 0.119527 LDB: Average compute 0.001348 is 1.1% of average load 0.119527 LDB: TIME 2979.19 LOAD: AVG 0.119527 MAX 0.174745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.109 MB LDB: TIME 2979.19 LOAD: AVG 0.119527 MAX 0.174745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.133 MB LDB: TIME 2979.19 LOAD: AVG 0.119527 MAX 0.174745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2979.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2979.2 PRESSURE: 1145000 -102.78 -51.0218 -52.1713 -51.0215 -53.382 -71.1626 -52.1716 -71.1652 -224.349 GPRESSURE: 1145000 -81.3659 -125.495 -19.9254 -72.4955 -18.6926 -55.1539 -32.9278 -89.3748 -174.803 PRESSAVG: 1145000 -23.6904 38.478 32.3117 38.478 -2.9841 6.98641 32.3117 6.98639 20.6989 GPRESSAVG: 1145000 -23.5835 38.8563 32.7023 38.2913 -3.25485 7.15621 31.8832 7.08087 20.7738 TIMING: 1145000 CPU: 2977.49, 0.00258248/step Wall: 2977.49, 0.00258248/step, 6.35218 hours remaining, 204.316406 MB of memory in use. ENERGY: 1145000 614.1772 1826.3547 1841.7369 122.0293 -213200.4185 18181.9616 0.0000 0.0000 34431.4345 -156182.7243 298.0756 -190614.1588 -156087.4506 299.1988 -126.8370 -91.6206 563201.3454 -1.9919 -2.0215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1145000 WRITING COORDINATES TO RESTART FILE AT STEP 1145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1146000 36.1408 -113.028 -61.9523 -113.03 109.269 -129.355 -61.9515 -129.355 -60.557 GPRESSURE: 1146000 82.996 -93.5479 -79.9155 -108.997 140.919 -126.778 -69.2619 -103.407 -29.9979 PRESSAVG: 1146000 1.51939 -26.6205 2.91686 -26.6205 -10.7559 19.5246 2.91687 19.5246 11.2235 GPRESSAVG: 1146000 1.49013 -26.8797 2.4743 -26.4272 -10.9606 19.6796 3.27925 19.1679 11.1607 TIMING: 1146000 CPU: 2980.08, 0.00259139/step Wall: 2980.08, 0.00259139/step, 6.37338 hours remaining, 204.644531 MB of memory in use. ENERGY: 1146000 632.5288 1879.4757 1819.2422 104.2460 -212757.0073 18037.5102 0.0000 0.0000 34570.7503 -155713.2541 299.2816 -190284.0044 -155617.1211 298.5569 28.2842 64.6392 561718.8192 0.6623 0.5634 PRESSURE: 1147000 -42.8104 -60.7589 -174.963 -60.7601 -130.003 -2.74096 -174.961 -2.74183 159.754 GPRESSURE: 1147000 15.4116 -126.561 -119.496 -47.9993 -139.906 -108.429 -99.8676 78.9227 208.874 PRESSAVG: 1147000 5.09351 -5.59405 11.7408 -5.59404 -14.8561 -1.57149 11.7408 -1.5715 9.35563 GPRESSAVG: 1147000 5.04678 -5.82076 11.9005 -5.69038 -14.7185 -1.55257 11.6675 -1.68456 9.34309 TIMING: 1147000 CPU: 2982.65, 0.00257475/step Wall: 2982.65, 0.00257475/step, 6.33173 hours remaining, 204.644531 MB of memory in use. ENERGY: 1147000 655.4529 1855.1408 1851.5064 109.3977 -213135.4047 18327.6146 0.0000 0.0000 34509.7098 -155826.5826 298.7532 -190336.2923 -155730.3684 299.7925 -4.3530 28.1264 561237.2466 -0.1357 -0.1096 PRESSURE: 1148000 -82.7867 -20.6034 357.711 -20.6045 -81.0091 -98.4019 357.712 -98.4013 -179.967 GPRESSURE: 1148000 -43.2785 34.8667 330.506 -63.7931 -98.4176 -51.5349 289.523 -145.687 -102.864 PRESSAVG: 1148000 -16.4494 -6.11367 34.956 -6.1137 36.4059 -12.5996 34.956 -12.5996 -33.6557 GPRESSAVG: 1148000 -16.4229 -5.84358 35.2818 -5.85037 36.2158 -12.5227 34.4125 -12.3709 -33.6067 TIMING: 1148000 CPU: 2985.23, 0.00257453/step Wall: 2985.23, 0.00257453/step, 6.33048 hours remaining, 204.644531 MB of memory in use. ENERGY: 1148000 642.2536 1896.0753 1835.0550 111.0294 -212271.9560 17790.1954 0.0000 0.0000 34477.2554 -155520.0919 298.4722 -189997.3472 -155427.3272 299.1669 -114.5877 -81.5199 562809.5285 -4.5664 -4.6046 LDB: ============= START OF LOAD BALANCING ============== 2989.25 LDB: ============== END OF LOAD BALANCING =============== 2989.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2989.25 LDB: ============= START OF LOAD BALANCING ============== 2989.51 LDB: Largest compute 5784 load 0.022406 is 18.8% of average load 0.119484 LDB: Average compute 0.001348 is 1.1% of average load 0.119484 LDB: TIME 2989.51 LOAD: AVG 0.119484 MAX 0.17459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.191 MB LDB: TIME 2989.51 LOAD: AVG 0.119484 MAX 0.17459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.395 MB LDB: TIME 2989.51 LOAD: AVG 0.119484 MAX 0.17459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.395 MB LDB: ============== END OF LOAD BALANCING =============== 2989.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2989.52 PRESSURE: 1149000 42.5492 -109.55 52.9529 -109.549 -108.401 44.8054 52.9543 44.8064 -106.568 GPRESSURE: 1149000 73.3643 -189.707 16.4943 -79.3602 -102.26 -5.4224 81.9109 35.3429 -46.5302 PRESSAVG: 1149000 -47.0163 1.73211 20.056 1.73206 29.3274 12.5299 20.056 12.5299 9.83133 GPRESSAVG: 1149000 -47.0307 1.51707 19.9412 1.7849 29.3166 12.462 20.5239 12.2281 9.8908 TIMING: 1149000 CPU: 2987.81, 0.00258375/step Wall: 2987.81, 0.00258375/step, 6.35243 hours remaining, 204.257812 MB of memory in use. ENERGY: 1149000 614.0607 1923.5566 1865.5339 117.9834 -212686.9629 18149.6836 0.0000 0.0000 34680.6385 -155335.5062 300.2330 -190016.1447 -155239.3952 300.1737 -57.4731 -25.1420 562314.5604 -2.6192 -2.6077 PRESSURE: 1150000 -144.301 -46.0577 69.2058 -46.0572 -37.525 -55.547 69.2056 -55.547 22.4861 GPRESSURE: 1150000 -78.5622 -45.3757 23.5338 -80.0259 -20.9984 -122.099 140.612 -61.9033 37.1309 PRESSAVG: 1150000 21.8396 -16.8052 28.5395 -16.8053 5.58083 -0.533469 28.5395 -0.533504 -15.1528 GPRESSAVG: 1150000 21.9367 -17.0378 28.8791 -16.8035 5.54253 -0.706777 28.3681 -0.148542 -15.2696 TIMING: 1150000 CPU: 2990.39, 0.0025814/step Wall: 2990.39, 0.0025814/step, 6.34595 hours remaining, 204.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150000 670.7459 1894.9989 1852.3580 107.2274 -212937.3893 18246.8357 0.0000 0.0000 34663.3487 -155501.8747 300.0833 -190165.2234 -155404.9593 300.0060 -53.1132 -20.8099 564177.0443 4.0892 4.0699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1150000 WRITING VELOCITIES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1150000 WRITING COORDINATES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1151000 140.862 22.2162 1.84231 22.2158 56.983 125.181 1.84181 125.18 -226.069 GPRESSURE: 1151000 200.308 -26.7517 16.6831 113.111 1.43372 136.928 -78.6345 32.28 -140.733 PRESSAVG: 1151000 21.5362 9.80286 4.94128 9.80282 7.9748 3.85379 4.94128 3.85376 -29.4602 GPRESSAVG: 1151000 21.803 10.1953 4.7961 9.42231 7.6646 3.66982 4.9227 3.49539 -29.476 TIMING: 1151000 CPU: 2993.04, 0.00264973/step Wall: 2993.04, 0.00264973/step, 6.51318 hours remaining, 204.257812 MB of memory in use. ENERGY: 1151000 639.8964 1861.9404 1805.4471 107.0503 -212852.6982 18025.2564 0.0000 0.0000 34898.2638 -155514.8439 302.1170 -190413.1077 -155414.8808 299.7138 -9.4079 20.3360 562254.0916 0.0169 -0.0028 PRESSURE: 1152000 -40.1102 33.7963 -166.372 33.796 5.87233 -71.5397 -166.371 -71.5391 -81.9296 GPRESSURE: 1152000 -40.2005 10.9598 -60.8979 38.8482 46.5898 -136.372 -267.108 1.5787 -41.5875 PRESSAVG: 1152000 -20.8687 -0.962989 -8.64491 -0.962952 31.627 -37.0422 -8.64489 -37.0422 -18.6278 GPRESSAVG: 1152000 -21.1167 -1.67081 -8.33215 -0.737865 31.8181 -36.5258 -8.94614 -37.1667 -18.3677 TIMING: 1152000 CPU: 2995.61, 0.0025696/step Wall: 2995.61, 0.0025696/step, 6.31551 hours remaining, 204.257812 MB of memory in use. ENERGY: 1152000 647.5010 1846.2306 1838.5597 118.9481 -212658.8572 17880.0753 0.0000 0.0000 34560.6670 -155766.8755 299.1943 -190327.5425 -155667.8924 299.8859 -38.7225 -11.7327 562691.2033 -2.6232 -2.5554 LDB: ============= START OF LOAD BALANCING ============== 2999.63 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2999.63 LDB: =============== DONE WITH MIGRATION ================ 2999.63 LDB: ============= START OF LOAD BALANCING ============== 2999.89 LDB: Largest compute 5785 load 0.021833 is 18.3% of average load 0.119523 LDB: Average compute 0.001350 is 1.1% of average load 0.119523 LDB: TIME 2999.9 LOAD: AVG 0.119523 MAX 0.176463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 2999.9 LOAD: AVG 0.119523 MAX 0.176463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.973 MB LDB: TIME 2999.9 LOAD: AVG 0.119523 MAX 0.176463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2999.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2999.9 PRESSURE: 1153000 -48.9709 -100.371 -127.849 -100.371 -180.42 7.88943 -127.849 7.88906 80.63 GPRESSURE: 1153000 -11.9294 -132.96 -150.819 -105.356 -152.056 -2.08081 -80.2744 89.1645 114.306 PRESSAVG: 1153000 -20.2689 -12.6534 -1.99293 -12.6534 -13.5154 -36.0631 -1.99292 -36.0632 20.0043 GPRESSAVG: 1153000 -20.3873 -12.2512 -2.26651 -12.9359 -13.2737 -36.2377 -1.40689 -35.5765 19.8148 TIMING: 1153000 CPU: 2998.19, 0.00257846/step Wall: 2998.19, 0.00257846/step, 6.33656 hours remaining, 204.257812 MB of memory in use. ENERGY: 1153000 670.0932 1872.9089 1841.4222 116.4481 -212787.3538 17990.5427 0.0000 0.0000 34565.7635 -155730.1751 299.2385 -190295.9386 -155643.7266 298.7926 -49.5868 -16.5596 561594.2648 -4.5933 -4.6154 PRESSURE: 1154000 256.328 -276.462 -122.617 -276.463 86.4998 -28.1126 -122.617 -28.1136 170.794 GPRESSURE: 1154000 247.586 -309.371 -153.967 -274.884 183.225 -28.8695 -148.632 -3.92103 185.144 PRESSAVG: 1154000 -25.5435 8.57349 -17.3986 8.5735 -7.55711 -37.5772 -17.3985 -37.5772 42.1133 GPRESSAVG: 1154000 -25.4416 8.44077 -17.1216 8.81049 -7.35758 -37.1797 -17.9985 -38.1798 42.1021 TIMING: 1154000 CPU: 3000.76, 0.00256917/step Wall: 3000.76, 0.00256917/step, 6.31302 hours remaining, 204.257812 MB of memory in use. ENERGY: 1154000 669.6175 1910.8697 1853.4422 110.0403 -213918.5884 18624.5989 0.0000 0.0000 34689.5664 -156060.4535 300.3102 -190750.0198 -155967.8950 298.9912 171.2073 205.3184 560148.3215 3.0042 3.1010 PRESSURE: 1155000 299.807 -7.68618 32.0412 -7.68603 -11.923 -76.8907 32.0412 -76.8915 247.556 GPRESSURE: 1155000 288.956 92.0777 37.0507 -109.081 23.0991 -128.277 -26.0387 -80.7904 320.774 PRESSAVG: 1155000 -16.6873 -28.5004 -0.17733 -28.5003 12.1275 3.87714 -0.177322 3.87715 14.173 GPRESSAVG: 1155000 -16.8018 -28.2762 -0.630896 -28.7622 12.3576 3.42651 0.750989 4.59882 14.3402 TIMING: 1155000 CPU: 3003.33, 0.0025697/step Wall: 3003.33, 0.0025697/step, 6.31361 hours remaining, 204.257812 MB of memory in use. ENERGY: 1155000 662.4818 1907.1403 1862.0822 108.3825 -213397.4780 18422.1178 0.0000 0.0000 34337.4172 -156097.8562 297.2617 -190435.2734 -156009.3007 298.7229 178.4801 210.9431 561333.2452 3.2044 3.2987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1155000 WRITING COORDINATES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1156000 15.7756 11.7725 17.3544 11.7716 68.1619 19.4587 17.3527 19.4594 160.956 GPRESSURE: 1156000 46.7505 -65.4678 -37.5493 91.0784 113.6 -1.88753 14.6107 33.2692 190.516 PRESSAVG: 1156000 -11.4911 -22.261 15.0188 -22.261 -29.6408 11.3106 15.0188 11.3106 37.091 GPRESSAVG: 1156000 -11.2028 -22.27 15.3685 -22.1633 -30.2794 11.446 14.5316 11.1394 37.4224 TIMING: 1156000 CPU: 3005.93, 0.00260016/step Wall: 3005.93, 0.00260016/step, 6.38773 hours remaining, 204.257812 MB of memory in use. ENERGY: 1156000 675.6875 1939.3883 1826.9594 99.1125 -213169.0158 18317.5695 0.0000 0.0000 34601.2193 -155709.0792 299.5454 -190310.2986 -155618.6209 298.7875 81.6311 116.9557 561387.0833 -1.3470 -1.3533 LDB: ============= START OF LOAD BALANCING ============== 3009.95 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3009.95 LDB: =============== DONE WITH MIGRATION ================ 3009.95 LDB: ============= START OF LOAD BALANCING ============== 3010.21 LDB: Largest compute 5785 load 0.022945 is 19.2% of average load 0.119478 LDB: Average compute 0.001356 is 1.1% of average load 0.119478 LDB: TIME 3010.21 LOAD: AVG 0.119478 MAX 0.173355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.801 MB LDB: TIME 3010.21 LOAD: AVG 0.119478 MAX 0.173355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.801 MB LDB: TIME 3010.21 LOAD: AVG 0.119478 MAX 0.173355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3010.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3010.22 PRESSURE: 1157000 -43.4897 -9.30384 137.634 -9.30466 115.637 -94.0888 137.634 -94.0902 74.5774 GPRESSURE: 1157000 -50.0121 11.4989 49.0592 -0.591055 203.283 21.8914 210.622 -116.723 92.4606 PRESSAVG: 1157000 -0.359197 27.2785 20.5175 27.2785 15.6275 -9.40177 20.5175 -9.40178 -28.0031 GPRESSAVG: 1157000 -0.310389 27.0602 20.3864 27.4067 15.8351 -9.38344 20.6589 -9.45358 -28.3093 TIMING: 1157000 CPU: 3008.52, 0.002591/step Wall: 3008.52, 0.002591/step, 6.3645 hours remaining, 205.539062 MB of memory in use. ENERGY: 1157000 648.2292 1880.1126 1844.1791 105.6631 -212721.1791 18204.9574 0.0000 0.0000 34652.9073 -155385.1304 299.9929 -190038.0377 -155292.9400 299.6310 48.9083 81.9103 563381.3654 -4.2449 -4.2615 PRESSURE: 1158000 7.18548 108.978 42.8194 108.976 38.1068 73.3649 42.8194 73.3649 98.5299 GPRESSURE: 1158000 50.1959 75.7196 81.0544 109.156 68.4862 -11.0768 -5.79189 72.1458 130.388 PRESSAVG: 1158000 -41.8818 23.7056 10.9656 23.7056 47.507 -11.0573 10.9657 -11.0573 -18.9629 GPRESSAVG: 1158000 -41.8858 23.9649 11.4119 23.0616 47.5148 -11.5512 10.9745 -10.8492 -18.7647 TIMING: 1158000 CPU: 3011.09, 0.00256572/step Wall: 3011.09, 0.00256572/step, 6.3017 hours remaining, 205.742188 MB of memory in use. ENERGY: 1158000 624.3235 1864.0465 1850.4341 111.9246 -212857.4621 18175.2814 0.0000 0.0000 34675.3690 -155556.0830 300.1873 -190231.4520 -155465.2337 299.5043 47.9407 83.0235 561136.6936 -4.4459 -4.3786 PRESSURE: 1159000 -104.591 -144.749 -58.4226 -144.747 17.7241 35.8246 -58.4216 35.825 217.495 GPRESSURE: 1159000 -54.819 -39.6573 -78.1896 -130.798 34.4538 67.9573 -102.429 -58.6798 249.934 PRESSAVG: 1159000 3.09387 3.30966 -10.5358 3.30964 -0.42396 -23.8581 -10.5358 -23.8581 7.33494 GPRESSAVG: 1159000 3.10937 3.75228 -10.7231 3.44544 -0.579266 -24.0055 -10.2758 -23.8794 7.37338 TIMING: 1159000 CPU: 3013.65, 0.0025634/step Wall: 3013.65, 0.0025634/step, 6.29529 hours remaining, 205.742188 MB of memory in use. ENERGY: 1159000 667.3716 1816.6093 1833.6514 109.2679 -212829.2690 18211.4879 0.0000 0.0000 34578.8116 -155612.0693 299.3514 -190190.8809 -155517.7387 299.9332 43.5429 76.5231 560886.2798 3.3350 3.3012 PRESSURE: 1160000 11.6289 46.9786 61.145 46.978 -1.55197 -146.545 61.1443 -146.546 -256.52 GPRESSURE: 1160000 23.9854 12.9854 92.7867 76.6855 47.4687 -164.434 29.0427 -163.303 -218.528 PRESSAVG: 1160000 22.2702 6.55248 4.05859 6.55248 5.17799 -27.5195 4.05861 -27.5195 -10.5825 GPRESSAVG: 1160000 22.3457 5.89528 3.75718 6.70714 5.24268 -27.6399 4.30348 -27.5566 -10.749 TIMING: 1160000 CPU: 3016.22, 0.00256937/step Wall: 3016.22, 0.00256937/step, 6.30924 hours remaining, 205.742188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160000 614.4087 1878.4473 1844.5262 117.9338 -212969.6709 18062.2934 0.0000 0.0000 34681.0176 -155771.0438 300.2362 -190452.0614 -155672.5113 299.7458 -82.1478 -49.0245 562589.6223 5.6219 5.6131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1160000 WRITING COORDINATES TO RESTART FILE AT STEP 1160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3020.26 LDB: ============== END OF LOAD BALANCING =============== 3020.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3020.26 LDB: ============= START OF LOAD BALANCING ============== 3020.52 LDB: Largest compute 5797 load 0.023192 is 19.4% of average load 0.119527 LDB: Average compute 0.001353 is 1.1% of average load 0.119527 LDB: TIME 3020.52 LOAD: AVG 0.119527 MAX 0.171786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 3020.52 LOAD: AVG 0.119527 MAX 0.171786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: TIME 3020.52 LOAD: AVG 0.119527 MAX 0.171786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3020.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3020.53 PRESSURE: 1161000 -311.549 -127.873 -35.9631 -127.874 236.056 142.506 -35.9628 142.506 -142.498 GPRESSURE: 1161000 -214.023 -143.845 -79.5703 -177.717 235.207 41.2803 -146.941 137.114 -131.447 PRESSAVG: 1161000 19.0766 -34.6715 12.25 -34.6715 -26.6758 9.20841 12.25 9.20838 -2.99872 GPRESSAVG: 1161000 18.9679 -34.2711 12.4212 -34.6081 -26.5891 9.52324 12.0301 9.20449 -3.03201 TIMING: 1161000 CPU: 3018.82, 0.00260027/step Wall: 3018.82, 0.00260027/step, 6.38439 hours remaining, 204.054688 MB of memory in use. ENERGY: 1161000 623.7570 1890.3881 1825.8798 100.8972 -212468.5101 17828.9896 0.0000 0.0000 34493.2506 -155705.3478 298.6107 -190198.5984 -155608.0605 299.8504 -72.6634 -36.7542 562194.1430 -3.5326 -3.5511 PRESSURE: 1162000 -168.302 -83.076 3.52745 -83.0758 60.3725 83.0243 3.52696 83.0246 -200.175 GPRESSURE: 1162000 -83.7002 -25.8355 6.00305 -117.25 77.7968 13.5023 52.2343 112.135 -202.862 PRESSAVG: 1162000 5.23976 4.01664 -15.4365 4.01666 -19.6684 23.966 -15.4365 23.966 9.13233 GPRESSAVG: 1162000 5.26731 3.68459 -15.0415 4.03083 -19.7138 24.2092 -15.3714 23.9031 9.07867 TIMING: 1162000 CPU: 3021.38, 0.00256384/step Wall: 3021.38, 0.00256384/step, 6.29423 hours remaining, 204.257812 MB of memory in use. ENERGY: 1162000 640.4876 1888.8419 1842.0974 94.9326 -213187.1672 18286.4594 0.0000 0.0000 34767.7294 -155666.6190 300.9869 -190434.3484 -155567.5215 298.9937 -102.7016 -69.5886 563508.2482 -1.7654 -1.7893 PRESSURE: 1163000 -124.928 -161.367 -89.3941 -161.368 -34.6672 30.6381 -89.3947 30.6389 85.2318 GPRESSURE: 1163000 -109.826 -130.872 -99.5586 -104.454 43.1648 28.9245 -104.252 73.0607 89.0096 PRESSAVG: 1163000 18.6576 -3.91653 -3.64584 -3.91657 -19.4087 14.5995 -3.64583 14.5995 11.4182 GPRESSAVG: 1163000 18.7233 -3.69713 -3.68353 -3.78733 -19.5688 14.42 -3.94957 14.9076 11.5177 TIMING: 1163000 CPU: 3023.95, 0.0025653/step Wall: 3023.95, 0.0025653/step, 6.29709 hours remaining, 204.257812 MB of memory in use. ENERGY: 1163000 647.3043 1867.0983 1804.1300 120.9411 -212627.8026 18063.8425 0.0000 0.0000 34229.2239 -155895.2624 296.3250 -190124.4863 -155798.7581 298.6749 -24.7879 7.4494 563287.7769 3.5557 3.5574 PRESSURE: 1164000 -441.835 48.0023 -54.0568 48.003 -35.0875 -57.4504 -54.0573 -57.4503 79.8576 GPRESSURE: 1164000 -366.465 8.98124 -55.0969 53.8471 -25.0078 -40.8249 -23.2313 -69.0295 103.34 PRESSAVG: 1164000 -16.3248 -27.463 -8.6837 -27.463 36.5845 -12.0037 -8.68372 -12.0037 -11.5837 GPRESSAVG: 1164000 -16.2315 -27.3207 -9.05492 -27.9274 36.6201 -11.8366 -8.81241 -12.0049 -11.6809 TIMING: 1164000 CPU: 3026.52, 0.00257022/step Wall: 3026.52, 0.00257022/step, 6.30847 hours remaining, 204.257812 MB of memory in use. ENERGY: 1164000 653.7297 1834.5565 1825.6915 121.1994 -212812.9530 17871.7559 0.0000 0.0000 34632.7075 -155873.3125 299.8180 -190506.0201 -155776.4449 298.7803 -132.3548 -96.0442 562144.0236 2.8920 2.9026 LDB: ============= START OF LOAD BALANCING ============== 3030.54 LDB: ============== END OF LOAD BALANCING =============== 3030.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3030.54 LDB: ============= START OF LOAD BALANCING ============== 3030.8 LDB: Largest compute 5796 load 0.022899 is 19.2% of average load 0.119493 LDB: Average compute 0.001348 is 1.1% of average load 0.119493 LDB: TIME 3030.8 LOAD: AVG 0.119493 MAX 0.172475 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.34 MB LDB: TIME 3030.8 LOAD: AVG 0.119493 MAX 0.172475 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.41 MB LDB: TIME 3030.8 LOAD: AVG 0.119493 MAX 0.172475 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.41 MB LDB: ============== END OF LOAD BALANCING =============== 3030.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3030.81 PRESSURE: 1165000 25.4911 74.8465 -28.505 74.8451 144.646 -72.1277 -28.5057 -72.1295 -54.1948 GPRESSURE: 1165000 93.2813 55.2608 -25.8595 101.893 150.5 -70.545 -53.3647 -134.271 -19.3369 PRESSAVG: 1165000 2.03192 -23.3064 -3.91321 -23.3064 -26.3024 -7.09877 -3.91322 -7.09881 26.5938 GPRESSAVG: 1165000 1.97626 -23.3842 -4.10885 -23.3068 -26.2791 -7.20611 -3.33086 -7.32271 26.7322 TIMING: 1165000 CPU: 3029.1, 0.00258414/step Wall: 3029.1, 0.00258414/step, 6.34192 hours remaining, 203.234375 MB of memory in use. ENERGY: 1165000 659.5645 1862.7737 1855.0577 112.6750 -212993.7729 18319.7361 0.0000 0.0000 34817.7677 -155366.1982 301.4201 -190183.9659 -155268.3189 298.9532 38.6474 74.8149 563150.0943 0.7744 0.8098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1165000 WRITING COORDINATES TO RESTART FILE AT STEP 1165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1166000 78.1323 57.595 -119.067 57.5935 8.88629 -70.7076 -119.067 -70.7069 -211.265 GPRESSURE: 1166000 129.671 -45.6282 13.706 123.317 -7.0271 10.211 -178.466 -74.8635 -153.512 PRESSAVG: 1166000 30.4764 0.794674 -8.42335 0.794697 -57.2754 7.25548 -8.42334 7.25547 24.3517 GPRESSAVG: 1166000 30.6153 1.03179 -8.57629 0.824521 -57.4417 7.45497 -8.5958 7.17031 24.3587 TIMING: 1166000 CPU: 3031.8, 0.00269827/step Wall: 3031.8, 0.00269827/step, 6.62126 hours remaining, 203.234375 MB of memory in use. ENERGY: 1166000 651.4346 1858.7952 1811.0277 108.9284 -212632.6145 18010.0415 0.0000 0.0000 34690.4786 -155501.9084 300.3181 -190192.3870 -155405.1328 300.5583 -41.4154 -10.2892 560827.4726 -0.8158 -0.8225 PRESSURE: 1167000 75.3484 52.5239 68.3776 52.5239 -176.197 124.62 68.379 124.622 49.1818 GPRESSURE: 1167000 115.538 -14.614 -4.4911 133.081 -123.66 62.0074 45.1629 143.485 51.4046 PRESSAVG: 1167000 38.9185 1.14584 -19.4142 1.1458 -8.68405 19.3182 -19.4142 19.3182 -21.4071 GPRESSAVG: 1167000 38.8899 0.931497 -18.6654 1.54334 -8.60303 19.3109 -19.7378 19.4155 -21.3018 TIMING: 1167000 CPU: 3034.37, 0.00256867/step Wall: 3034.37, 0.00256867/step, 6.30251 hours remaining, 203.234375 MB of memory in use. ENERGY: 1167000 660.7843 1853.1339 1833.4120 91.2014 -212984.3342 18130.8292 0.0000 0.0000 34717.1192 -155697.8543 300.5488 -190414.9734 -155600.5001 299.5255 -17.2223 14.4277 564250.0784 2.9424 2.9950 PRESSURE: 1168000 -176.754 119.813 -57.6955 119.813 -77.8291 43.9228 -57.6962 43.9235 142.885 GPRESSURE: 1168000 -117.932 116.911 -29.2834 71.4116 -39.3579 53.8938 -92.4144 12.2006 151.165 PRESSAVG: 1168000 -43.2112 -0.00543913 -13.9928 -0.005441 17.9246 1.97969 -13.9928 1.97969 44.2591 GPRESSAVG: 1168000 -43.0335 -0.131494 -14.1764 -0.432441 18.1055 1.92465 -13.56 1.78205 44.1357 TIMING: 1168000 CPU: 3036.95, 0.00257494/step Wall: 3036.95, 0.00257494/step, 6.31717 hours remaining, 203.234375 MB of memory in use. ENERGY: 1168000 651.4516 1940.9317 1837.1330 110.8751 -212815.6688 18079.4574 0.0000 0.0000 34486.7446 -155709.0756 298.5544 -190195.8201 -155613.3842 299.4508 -37.2325 -2.0419 561535.2231 6.3241 6.4026 LDB: ============= START OF LOAD BALANCING ============== 3040.97 LDB: ============== END OF LOAD BALANCING =============== 3040.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3040.97 LDB: ============= START OF LOAD BALANCING ============== 3041.23 LDB: Largest compute 5785 load 0.024128 is 20.2% of average load 0.119516 LDB: Average compute 0.001351 is 1.1% of average load 0.119516 LDB: TIME 3041.23 LOAD: AVG 0.119516 MAX 0.171535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.285 MB LDB: TIME 3041.23 LOAD: AVG 0.119516 MAX 0.171535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.301 MB LDB: TIME 3041.23 LOAD: AVG 0.119516 MAX 0.171535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3041.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3041.24 PRESSURE: 1169000 -128.342 -24.6329 -56.0233 -24.6328 69.2423 -68.4954 -56.023 -68.4959 53.8343 GPRESSURE: 1169000 -87.8458 -54.8136 48.2332 -11.3275 112.387 -98.7341 -91.8377 -150.363 61.7544 PRESSAVG: 1169000 7.91604 -3.11155 5.11906 -3.11153 9.13462 5.41708 5.11906 5.41705 -19.0125 GPRESSAVG: 1169000 7.76371 -3.10716 4.87759 -2.78244 9.25944 5.35275 4.84855 5.48255 -19.1367 TIMING: 1169000 CPU: 3039.53, 0.00258931/step Wall: 3039.53, 0.00258931/step, 6.35172 hours remaining, 204.054688 MB of memory in use. ENERGY: 1169000 658.4558 1884.7684 1828.7094 106.1126 -213104.2036 18319.2552 0.0000 0.0000 34667.9641 -155638.9380 300.1232 -190306.9022 -155539.4372 299.1069 -1.7553 28.7653 560829.6469 -0.6539 -0.7045 PRESSURE: 1170000 -229.84 -3.72196 -21.4607 -3.72156 41.0907 -114.303 -21.4616 -114.303 -42.6476 GPRESSURE: 1170000 -188.394 -37.108 20.081 -16.3117 54.984 -84.7426 -40.1197 -91.8844 -2.26626 PRESSAVG: 1170000 12.4195 2.40401 9.82369 2.40401 24.4996 18.9442 9.82369 18.9442 -20.1087 GPRESSAVG: 1170000 12.3231 2.29582 9.70738 2.33702 24.6938 18.7935 10.069 19.0214 -20.3533 TIMING: 1170000 CPU: 3042.11, 0.00257979/step Wall: 3042.11, 0.00257979/step, 6.32765 hours remaining, 204.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170000 632.9858 1857.9512 1825.8858 100.3471 -212878.9700 18084.3022 0.0000 0.0000 34674.4388 -155703.0591 300.1793 -190377.4979 -155610.6974 299.3428 -77.1323 -45.2254 562046.8750 5.6034 5.5545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1170000 WRITING COORDINATES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1171000 -24.4954 111.73 75.2979 111.731 4.66211 146.85 75.2982 146.85 -199.344 GPRESSURE: 1171000 -47.9153 103.134 42.2878 59.9551 31.3067 47.8019 65.9401 232.067 -109.559 PRESSAVG: 1171000 4.43075 4.28689 0.0219979 4.28689 -15.3258 -2.74409 0.0219949 -2.74407 3.44618 GPRESSAVG: 1171000 4.81068 4.36745 0.115543 4.39498 -15.9999 -2.47122 -0.0254584 -2.8275 3.81455 TIMING: 1171000 CPU: 3044.72, 0.00260373/step Wall: 3044.72, 0.00260373/step, 6.38565 hours remaining, 204.179688 MB of memory in use. ENERGY: 1171000 629.1607 1878.9954 1803.2505 91.9520 -212891.6866 18178.4350 0.0000 0.0000 34634.7347 -155675.1583 299.8356 -190309.8930 -155575.7499 299.9135 -73.0592 -42.0559 563272.6201 -2.4830 -2.4582 PRESSURE: 1172000 -176.828 -96.8037 -88.1507 -96.8033 170.526 -73.6339 -88.1508 -73.6343 -55.9799 GPRESSURE: 1172000 -109.913 -48.6817 -124.794 -198.546 155.651 9.10911 -39.1266 -49.3645 -11.7902 PRESSAVG: 1172000 59.8585 -12.536 -14.3562 -12.5361 3.15543 -0.985081 -14.3562 -0.984992 -39.7717 GPRESSAVG: 1172000 59.6627 -12.2212 -14.1377 -12.6891 3.61653 -0.601345 -14.3983 -0.966843 -39.8869 TIMING: 1172000 CPU: 3047.29, 0.00257098/step Wall: 3047.29, 0.00257098/step, 6.3046 hours remaining, 204.179688 MB of memory in use. ENERGY: 1172000 623.6344 1920.7594 1830.4999 106.0283 -212929.2407 18169.3150 0.0000 0.0000 34783.7802 -155495.2236 301.1259 -190279.0037 -155405.8231 299.5855 -20.7607 11.3162 563153.2057 7.7474 7.7974 LDB: ============= START OF LOAD BALANCING ============== 3051.31 LDB: ============== END OF LOAD BALANCING =============== 3051.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3051.31 LDB: ============= START OF LOAD BALANCING ============== 3051.57 LDB: Largest compute 5784 load 0.024649 is 20.6% of average load 0.119424 LDB: Average compute 0.001352 is 1.1% of average load 0.119424 LDB: TIME 3051.58 LOAD: AVG 0.119424 MAX 0.172017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 3051.58 LOAD: AVG 0.119424 MAX 0.172017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.055 MB LDB: TIME 3051.58 LOAD: AVG 0.119424 MAX 0.172017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3051.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3051.58 PRESSURE: 1173000 -126.775 -45.0156 -57.302 -45.0152 95.7508 -108.291 -57.3017 -108.291 236.763 GPRESSURE: 1173000 -87.5304 -92.5656 -56.7137 -48.3469 176.464 -176.002 -38.6816 -68.5412 209.255 PRESSAVG: 1173000 -7.19415 3.52128 -38.149 3.52133 -13.9441 -0.404616 -38.149 -0.404598 19.2817 GPRESSAVG: 1173000 -7.40836 3.3253 -37.8862 3.61759 -13.8521 -0.97768 -38.6299 -0.665884 19.4113 TIMING: 1173000 CPU: 3049.87, 0.00258448/step Wall: 3049.87, 0.00258448/step, 6.33699 hours remaining, 204.515625 MB of memory in use. ENERGY: 1173000 600.2923 1861.5923 1801.7106 104.1249 -212725.4760 18191.4140 0.0000 0.0000 34353.2105 -155813.1314 297.3984 -190166.3419 -155717.5168 299.7374 68.5795 99.3960 561244.0867 -0.6189 -0.6164 PRESSURE: 1174000 -8.83812 -75.3329 131.156 -75.3331 63.4345 -67.3709 131.155 -67.3696 -159.106 GPRESSURE: 1174000 -7.26385 -168.247 136.781 -20.7212 147.973 27.4667 93.474 -66.5387 -125.162 PRESSAVG: 1174000 -15.6377 -19.4665 9.89201 -19.4665 25.2877 22.8641 9.89195 22.8641 -5.73909 GPRESSAVG: 1174000 -15.1215 -19.9989 9.48733 -19.1087 25.1364 23.0352 10.3358 23.344 -5.95003 TIMING: 1174000 CPU: 3052.44, 0.00256147/step Wall: 3052.44, 0.00256147/step, 6.27988 hours remaining, 204.515625 MB of memory in use. ENERGY: 1174000 637.3237 1929.4021 1824.0598 98.4221 -213262.3478 18178.4260 0.0000 0.0000 34709.7229 -155884.9912 300.4847 -190594.7141 -155791.3445 299.4266 -34.8367 5.1824 560884.8175 1.3037 1.3549 PRESSURE: 1175000 213.152 -211.633 -11.1419 -211.633 72.3286 -122.11 -11.1421 -122.111 180.979 GPRESSURE: 1175000 211.63 -218.121 32.1918 -214.679 158.846 -35.1341 -63.5511 -103.316 199.027 PRESSAVG: 1175000 7.18829 9.73813 -3.01556 9.73814 25.7325 9.93965 -3.01557 9.93967 -16.4032 GPRESSAVG: 1175000 7.0142 10.4158 -3.13161 9.3878 26.0059 10.4342 -3.45929 9.31077 -16.5545 TIMING: 1175000 CPU: 3055.01, 0.00257108/step Wall: 3055.01, 0.00257108/step, 6.30271 hours remaining, 204.515625 MB of memory in use. ENERGY: 1175000 613.5165 1853.9199 1851.2617 100.9974 -213456.7544 18364.3896 0.0000 0.0000 34530.8820 -156141.7873 298.9365 -190672.6693 -156043.9372 298.9004 155.4863 189.8343 560019.4939 5.5059 5.4885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1175000 WRITING COORDINATES TO RESTART FILE AT STEP 1175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1176000 122.014 221.164 23.3895 221.165 310.91 -1.54644 23.3892 -1.54638 -20.2836 GPRESSURE: 1176000 175.395 170.801 -77.5998 280.867 317.225 -50.9795 91.2062 27.1259 21.8085 PRESSAVG: 1176000 -8.1833 -4.55381 -4.82522 -4.55383 7.00327 19.893 -4.82522 19.893 -4.4423 GPRESSAVG: 1176000 -8.35006 -5.27456 -4.83608 -4.06873 6.85808 19.5747 -4.22065 19.9998 -4.04945 TIMING: 1176000 CPU: 3057.59, 0.00258706/step Wall: 3057.59, 0.00258706/step, 6.34117 hours remaining, 204.515625 MB of memory in use. ENERGY: 1176000 656.0064 1879.5896 1792.3028 101.3555 -213508.8137 18505.9602 0.0000 0.0000 34250.4635 -156323.1356 296.5089 -190573.5991 -156222.0209 297.9118 137.5468 171.4764 560451.9104 -1.8741 -1.8471 LDB: ============= START OF LOAD BALANCING ============== 3061.62 LDB: ============== END OF LOAD BALANCING =============== 3061.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3061.62 LDB: ============= START OF LOAD BALANCING ============== 3061.87 LDB: Largest compute 5796 load 0.024697 is 20.7% of average load 0.119393 LDB: Average compute 0.001354 is 1.1% of average load 0.119393 LDB: TIME 3061.88 LOAD: AVG 0.119393 MAX 0.168447 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.598 MB LDB: TIME 3061.88 LOAD: AVG 0.119393 MAX 0.168447 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.801 MB LDB: TIME 3061.88 LOAD: AVG 0.119393 MAX 0.168447 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3061.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3061.89 PRESSURE: 1177000 -117.143 -81.2559 -96.2841 -81.2559 -125.871 123.805 -96.2836 123.805 190.104 GPRESSURE: 1177000 -48.6181 -171.212 -161.329 -64.2477 -106.345 122.953 -55.6514 175.273 189.738 PRESSAVG: 1177000 1.06667 3.50241 6.81208 3.50241 17.4187 -2.09475 6.81209 -2.09479 -20.797 GPRESSAVG: 1177000 1.19389 3.85413 7.26144 3.66328 17.4272 -2.04271 6.48179 -2.14621 -20.9588 TIMING: 1177000 CPU: 3060.18, 0.00258757/step Wall: 3060.18, 0.00258757/step, 6.34171 hours remaining, 205.539062 MB of memory in use. ENERGY: 1177000 635.5289 1904.0772 1816.4574 109.0130 -213294.8122 18215.8921 0.0000 0.0000 34553.5059 -156060.3376 299.1324 -190613.8435 -155972.6727 297.8757 -17.6367 11.5914 562955.0810 -0.7705 -0.7792 PRESSURE: 1178000 -47.8935 116.79 22.1253 116.788 114.823 17.1216 22.1259 17.123 159.176 GPRESSURE: 1178000 -1.73548 72.9263 18.9778 191.603 122.402 72.8426 27.9473 -62.6443 217.375 PRESSAVG: 1178000 -6.28755 -2.97394 0.0129278 -2.97397 -8.27882 25.568 0.0129147 25.568 17.5899 GPRESSAVG: 1178000 -6.32071 -2.82976 -0.235511 -3.37584 -8.08061 25.3992 -0.28759 25.4728 17.5164 TIMING: 1178000 CPU: 3062.76, 0.00257672/step Wall: 3062.76, 0.00257672/step, 6.3144 hours remaining, 205.539062 MB of memory in use. ENERGY: 1178000 606.8745 1858.4106 1828.3986 110.0307 -212855.7006 18275.5937 0.0000 0.0000 34576.1392 -155600.2533 299.3283 -190176.3925 -155504.4091 298.9947 75.3685 112.6808 561925.0622 1.0078 1.0384 PRESSURE: 1179000 -77.1539 -132.879 -92.0276 -132.879 -93.5715 -125.866 -92.0264 -125.864 -69.2553 GPRESSURE: 1179000 -59.666 -247.424 -77.2092 -95.3826 -37.7842 -155.704 -139.548 -154.159 -40.6591 PRESSAVG: 1179000 -14.0291 -10.8304 -10.7915 -10.8303 12.223 -0.87619 -10.7915 -0.87617 25.4778 GPRESSAVG: 1179000 -13.8195 -10.8815 -10.9884 -11.1753 12.154 -1.23011 -10.2209 -0.771889 25.459 TIMING: 1179000 CPU: 3065.33, 0.0025742/step Wall: 3065.33, 0.00257421/step, 6.30752 hours remaining, 205.539062 MB of memory in use. ENERGY: 1179000 607.5826 1910.6462 1805.7134 122.5593 -212700.1928 18072.8545 0.0000 0.0000 34479.3115 -155701.5253 298.4900 -190180.8368 -155608.6871 299.2181 -79.9936 -46.0364 562026.6808 7.8906 7.9312 PRESSURE: 1180000 144.562 -45.2977 -15.0768 -45.2974 -4.20808 -33.0855 -15.0764 -33.0853 57.4676 GPRESSURE: 1180000 179.079 21.5423 -133.895 -47.4238 2.84303 -62.7654 23.4921 -10.7082 99.3449 PRESSAVG: 1180000 -18.3122 -7.38499 11.4615 -7.385 6.18099 -2.5888 11.4616 -2.5888 32.6523 GPRESSAVG: 1180000 -18.1132 -7.2017 10.8849 -7.42475 6.15606 -2.21533 11.4646 -2.49483 32.5269 TIMING: 1180000 CPU: 3067.9, 0.00257303/step Wall: 3067.9, 0.00257303/step, 6.30392 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180000 583.5560 1987.7441 1827.5349 106.0901 -212886.6578 18170.8823 0.0000 0.0000 34479.8279 -155731.0226 298.4945 -190210.8505 -155632.6193 299.8842 65.9406 93.7555 560997.7029 6.8404 6.8566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1180000 WRITING COORDINATES TO RESTART FILE AT STEP 1180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3072.11 LDB: ============== END OF LOAD BALANCING =============== 3072.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3072.11 LDB: ============= START OF LOAD BALANCING ============== 3072.37 LDB: Largest compute 5784 load 0.023560 is 19.7% of average load 0.119512 LDB: Average compute 0.001350 is 1.1% of average load 0.119512 LDB: TIME 3072.37 LOAD: AVG 0.119512 MAX 0.171819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.707 MB LDB: TIME 3072.37 LOAD: AVG 0.119512 MAX 0.171819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.707 MB LDB: TIME 3072.37 LOAD: AVG 0.119512 MAX 0.171819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3072.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3072.38 PRESSURE: 1181000 13.0599 -32.8704 -66.2841 -32.8706 79.2188 47.5344 -66.2839 47.5352 -255.67 GPRESSURE: 1181000 8.33872 18.1164 -42.4575 23.4928 143.478 58.9387 -74.2534 17.2713 -211.996 PRESSAVG: 1181000 9.24281 -27.8231 -9.89035 -27.8231 -31.6635 5.08047 -9.89033 5.08049 10.1708 GPRESSAVG: 1181000 8.99277 -27.6491 -9.74269 -27.4353 -31.7059 4.88229 -9.84239 5.06837 10.4418 TIMING: 1181000 CPU: 3070.68, 0.00277564/step Wall: 3070.68, 0.00277564/step, 6.79955 hours remaining, 205.027344 MB of memory in use. ENERGY: 1181000 623.2352 1867.4899 1838.2634 100.6156 -213061.1391 18159.7621 0.0000 0.0000 34648.7302 -155823.0427 299.9567 -190471.7729 -155724.3901 299.0183 -54.4639 -20.0599 563311.0202 -4.0833 -4.0905 PRESSURE: 1182000 221.624 -102.054 113.313 -102.054 -93.6705 48.9502 113.314 48.9508 173.522 GPRESSURE: 1182000 241.156 -66.1597 146.233 -168.565 -51.1897 14.3918 50.5071 73.3225 207.339 PRESSAVG: 1182000 -31.94 -9.5007 -22.0569 -9.5007 0.723581 -16.1288 -22.0569 -16.1288 33.2462 GPRESSAVG: 1182000 -31.9295 -9.58232 -21.6689 -9.73712 0.625247 -16.0803 -21.9642 -16.0488 33.3779 TIMING: 1182000 CPU: 3073.25, 0.00257331/step Wall: 3073.25, 0.00257331/step, 6.30318 hours remaining, 205.230469 MB of memory in use. ENERGY: 1182000 656.6698 1887.3238 1833.5632 105.7642 -213023.7214 18266.8963 0.0000 0.0000 34520.2135 -155753.2907 298.8441 -190273.5042 -155661.8689 299.1318 100.4917 132.4351 561691.4324 0.6766 0.6912 PRESSURE: 1183000 -175.556 89.9834 -123.033 89.9832 -203.857 -22.6854 -123.033 -22.6852 -124.869 GPRESSURE: 1183000 -148.466 32.6552 -108.633 89.6788 -107.531 -21.3054 -105.603 -51.9986 -127.75 PRESSAVG: 1183000 -18.6921 -11.8415 8.20018 -11.8415 -2.54945 27.1782 8.20018 27.1781 25.6246 GPRESSAVG: 1183000 -18.8313 -12.0928 8.29181 -11.6646 -2.37619 27.638 7.73773 27.1512 25.6793 TIMING: 1183000 CPU: 3075.83, 0.00257205/step Wall: 3075.83, 0.00257205/step, 6.29938 hours remaining, 205.230469 MB of memory in use. ENERGY: 1183000 637.0759 1922.1143 1838.3533 118.4107 -212886.9845 17924.0075 0.0000 0.0000 34620.5519 -155826.4708 299.7128 -190447.0227 -155721.2215 299.5055 -168.0940 -127.9159 561486.9425 1.4610 1.4906 PRESSURE: 1184000 -22.5512 -30.1329 -73.5274 -30.1329 32.1718 -178.473 -73.528 -178.475 -84.612 GPRESSURE: 1184000 12.6387 -89.4718 -103.449 -89.5462 33.4528 -103.453 -93.3691 -141.321 -27.2834 PRESSAVG: 1184000 -12.1282 -15.3441 -16.8999 -15.3441 -22.6769 -6.65785 -16.8999 -6.65788 35.4342 GPRESSAVG: 1184000 -12.1829 -15.4879 -17.4095 -15.5785 -22.7598 -6.91463 -16.5379 -6.40608 35.26 TIMING: 1184000 CPU: 3078.4, 0.00256969/step Wall: 3078.4, 0.00256969/step, 6.29288 hours remaining, 205.230469 MB of memory in use. ENERGY: 1184000 644.6575 1904.0158 1801.6844 95.0640 -212762.9462 18183.8244 0.0000 0.0000 34720.5565 -155413.1436 300.5785 -190133.7001 -155320.1858 299.9012 -24.9971 6.2694 562277.4648 0.2097 0.1058 LDB: ============= START OF LOAD BALANCING ============== 3082.42 LDB: ============== END OF LOAD BALANCING =============== 3082.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3082.42 LDB: ============= START OF LOAD BALANCING ============== 3082.68 LDB: Largest compute 5785 load 0.024545 is 20.5% of average load 0.119555 LDB: Average compute 0.001346 is 1.1% of average load 0.119555 LDB: TIME 3082.68 LOAD: AVG 0.119555 MAX 0.173899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.797 MB LDB: TIME 3082.68 LOAD: AVG 0.119555 MAX 0.173899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.801 MB LDB: TIME 3082.68 LOAD: AVG 0.119555 MAX 0.173899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3082.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3082.69 PRESSURE: 1185000 -235.124 70.8074 215.311 70.8072 -185.268 -30.7289 215.311 -30.7289 -95.9656 GPRESSURE: 1185000 -193.423 91.2882 174.061 89.4359 -141.588 -38.873 258.756 -38.6538 -79.6217 PRESSAVG: 1185000 9.38888 12.3926 9.42449 12.3925 -24.6372 -25.1093 9.4245 -25.1092 25.3621 GPRESSAVG: 1185000 9.35321 12.5859 9.58301 12.4285 -24.7671 -25.2074 9.56816 -25.4325 25.2312 TIMING: 1185000 CPU: 3080.98, 0.00258856/step Wall: 3080.98, 0.00258856/step, 6.33838 hours remaining, 207.132812 MB of memory in use. ENERGY: 1185000 655.6066 1885.7401 1871.8271 96.0136 -212712.7386 18021.3320 0.0000 0.0000 34855.0077 -155327.2114 301.7425 -190182.2191 -155228.4821 300.3095 -172.1193 -138.2109 562904.5626 3.3712 3.2725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1185000 WRITING COORDINATES TO RESTART FILE AT STEP 1185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1186000 -235.285 -119.144 26.8205 -119.145 -75.4468 -40.9829 26.8196 -40.9839 -281.475 GPRESSURE: 1186000 -236.101 -143.371 -1.90128 -200.011 -38.6944 2.98885 -20.5231 -121.551 -207.603 PRESSAVG: 1186000 -10.7438 13.3643 -4.8532 13.3643 -6.5362 -0.0114268 -4.85317 -0.011447 24.0073 GPRESSAVG: 1186000 -10.7073 12.9956 -5.24281 13.5241 -6.59822 -0.018023 -5.28739 0.416956 24.0769 TIMING: 1186000 CPU: 3083.61, 0.00262558/step Wall: 3083.61, 0.00262558/step, 6.42831 hours remaining, 207.472656 MB of memory in use. ENERGY: 1186000 690.5198 1907.3963 1847.7288 118.2978 -212496.1069 18082.7843 0.0000 0.0000 34319.1279 -155530.2520 297.1033 -189849.3799 -155438.3550 299.8260 -197.4022 -160.7995 564691.3699 2.2424 2.2571 PRESSURE: 1187000 82.3302 71.9791 -17.9565 71.9788 177.218 11.1314 -17.9568 11.1308 167.957 GPRESSURE: 1187000 118.965 97.7194 -6.28722 45.7837 251.748 10.8977 4.5507 7.39712 157.875 PRESSAVG: 1187000 -10.1702 -15.2581 -15.2833 -15.2581 32.7461 8.56396 -15.2833 8.56393 -2.48983 GPRESSAVG: 1187000 -10.0006 -15.3677 -14.8937 -15.1056 32.681 8.24491 -15.1463 8.34631 -2.56481 TIMING: 1187000 CPU: 3086.19, 0.00257994/step Wall: 3086.19, 0.00257994/step, 6.31585 hours remaining, 207.472656 MB of memory in use. ENERGY: 1187000 632.1862 1915.8807 1857.8054 101.8675 -213017.6071 18445.1294 0.0000 0.0000 34557.5949 -155507.1431 299.1678 -190064.7379 -155417.1130 299.7976 142.5015 176.1959 562290.5086 6.6953 6.7052 PRESSURE: 1188000 11.4755 83.2469 -118.05 83.2469 -19.8919 107.209 -118.051 107.208 -147.338 GPRESSURE: 1188000 71.1161 116.58 -140.527 80.123 9.5423 103.491 -73.5075 38.3546 -120.48 PRESSAVG: 1188000 25.3527 5.23716 3.27576 5.23717 7.72095 36.7786 3.27577 36.7786 -40.4268 GPRESSAVG: 1188000 25.2828 5.56866 3.36369 4.71858 7.90204 36.6145 3.48539 36.7793 -40.7303 TIMING: 1188000 CPU: 3088.77, 0.00257999/step Wall: 3088.77, 0.00257999/step, 6.31524 hours remaining, 207.472656 MB of memory in use. ENERGY: 1188000 628.8606 1891.9331 1831.5609 111.7403 -212627.1399 18103.1845 0.0000 0.0000 34279.2536 -155780.6068 296.7581 -190059.8604 -155689.5363 299.5786 -51.9181 -13.2739 562123.0279 -2.4510 -2.5151 LDB: ============= START OF LOAD BALANCING ============== 3092.79 LDB: ============== END OF LOAD BALANCING =============== 3092.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3092.79 LDB: ============= START OF LOAD BALANCING ============== 3093.05 LDB: Largest compute 5796 load 0.023791 is 19.9% of average load 0.119508 LDB: Average compute 0.001350 is 1.1% of average load 0.119508 LDB: TIME 3093.06 LOAD: AVG 0.119508 MAX 0.172482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.566 MB LDB: TIME 3093.06 LOAD: AVG 0.119508 MAX 0.172482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: TIME 3093.06 LOAD: AVG 0.119508 MAX 0.172482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: ============== END OF LOAD BALANCING =============== 3093.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3093.06 PRESSURE: 1189000 -116.972 -107.927 90.0075 -107.927 -141.7 44.6567 90.0078 44.6553 16.5408 GPRESSURE: 1189000 -84.629 -125.172 136.046 -104.514 -145.233 27.7071 122.803 -44.5267 78.0186 PRESSAVG: 1189000 -38.4534 0.521563 -0.945463 0.52156 39.2495 -24.8856 -0.945444 -24.8856 -5.77428 GPRESSAVG: 1189000 -38.4007 0.177486 -0.709618 0.928639 39.1041 -24.6953 -1.06149 -25.2198 -5.78657 TIMING: 1189000 CPU: 3091.36, 0.0025867/step Wall: 3091.36, 0.0025867/step, 6.33095 hours remaining, 204.824219 MB of memory in use. ENERGY: 1189000 614.9898 1891.5219 1832.5843 100.0957 -212820.7192 17979.5048 0.0000 0.0000 34658.6751 -155743.3477 300.0428 -190402.0227 -155640.5444 299.0734 -80.7101 -50.6144 562115.0890 -1.6594 -1.6944 PRESSURE: 1190000 8.92006 -19.3788 13.1223 -19.3796 21.5642 122.129 13.1225 122.129 -246.315 GPRESSURE: 1190000 30.3771 -7.26845 -67.6369 -28.7287 87.8199 83.5722 7.97482 217.819 -236.581 PRESSAVG: 1190000 0.339107 -22.2528 8.42383 -22.2528 -26.1798 4.08898 8.42385 4.089 43.1836 GPRESSAVG: 1190000 0.287917 -22.0857 7.9218 -22.1591 -26.2519 4.08005 9.00348 4.05696 43.2554 TIMING: 1190000 CPU: 3093.93, 0.00257645/step Wall: 3093.93, 0.00257645/step, 6.30515 hours remaining, 204.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190000 637.9129 1866.4764 1817.4678 113.3461 -212470.2836 18015.0303 0.0000 0.0000 34646.2237 -155373.8264 299.9350 -190020.0501 -155277.2923 300.1628 -71.9435 -39.4614 561529.7603 5.7810 5.7638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1190000 WRITING COORDINATES TO RESTART FILE AT STEP 1190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1191000 -299.601 -68.2752 19.5773 -68.275 -94.5162 112.233 19.5764 112.234 -306.031 GPRESSURE: 1191000 -246.364 32.831 83.2963 -133.636 -83.7376 153.274 -22.1642 125.473 -278.326 PRESSAVG: 1191000 -22.8236 -25.2383 32.1123 -25.2382 -8.61836 -0.333052 32.1123 -0.33304 8.65968 GPRESSAVG: 1191000 -22.8254 -25.1003 32.352 -25.4843 -8.716 -0.539171 31.6769 0.128283 8.82588 TIMING: 1191000 CPU: 3096.52, 0.00259097/step Wall: 3096.52, 0.00259097/step, 6.33997 hours remaining, 204.824219 MB of memory in use. ENERGY: 1191000 672.1069 1916.9919 1812.3412 110.2047 -212419.8832 17983.8047 0.0000 0.0000 34776.2432 -155148.1906 301.0606 -189924.4338 -155045.0817 300.6295 -233.3827 -202.8091 565662.7209 -7.5941 -7.5719 PRESSURE: 1192000 169.653 -111.857 -58.0914 -111.857 49.5539 76.0957 -58.0922 76.0953 58.0729 GPRESSURE: 1192000 148.572 -191.636 -13.1463 -61.6085 107.654 100.962 4.71218 70.3835 118.157 PRESSAVG: 1192000 10.7068 -4.07176 10.2998 -4.07173 -1.11298 -14.6422 10.2998 -14.6421 -10.7813 GPRESSAVG: 1192000 11.0183 -3.92264 10.7661 -3.95505 -0.949047 -14.55 10.0662 -15.0148 -10.98 TIMING: 1192000 CPU: 3099.09, 0.00257013/step Wall: 3099.09, 0.00257013/step, 6.28826 hours remaining, 204.824219 MB of memory in use. ENERGY: 1192000 620.2353 1894.8640 1841.7060 104.4762 -212646.3794 18166.7718 0.0000 0.0000 34780.4975 -155237.8287 301.0974 -190018.3261 -155136.0919 301.1554 92.4265 124.7940 561444.3116 -0.3958 -0.3036 LDB: ============= START OF LOAD BALANCING ============== 3103.12 LDB: ============== END OF LOAD BALANCING =============== 3103.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3103.12 LDB: ============= START OF LOAD BALANCING ============== 3103.38 LDB: Largest compute 5796 load 0.024717 is 20.7% of average load 0.119462 LDB: Average compute 0.001356 is 1.1% of average load 0.119462 LDB: TIME 3103.38 LOAD: AVG 0.119462 MAX 0.178199 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.883 MB LDB: TIME 3103.38 LOAD: AVG 0.119462 MAX 0.178199 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.992 MB LDB: TIME 3103.38 LOAD: AVG 0.119462 MAX 0.178199 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3103.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3103.39 PRESSURE: 1193000 -292.542 -9.63179 -34.6175 -9.6317 -183.681 17.303 -34.6168 17.3013 -123.796 GPRESSURE: 1193000 -264.947 -13.5901 -26.4981 7.36922 -169.987 10.4437 -29.9996 -1.01624 -86.979 PRESSAVG: 1193000 -8.39882 -13.5951 8.00453 -13.5952 4.44027 24.3263 8.00456 24.3263 -11.979 GPRESSAVG: 1193000 -8.15707 -14.1663 7.72549 -13.7624 4.21695 24.3094 8.47557 24.3089 -11.7288 TIMING: 1193000 CPU: 3101.69, 0.00259823/step Wall: 3101.69, 0.00259823/step, 6.35628 hours remaining, 205.488281 MB of memory in use. ENERGY: 1193000 639.1403 1877.4200 1842.4265 106.7335 -212134.9128 17605.0500 0.0000 0.0000 34513.0733 -155551.0693 298.7823 -190064.1425 -155459.1043 300.3823 -200.0063 -173.9710 561709.8744 -5.3125 -5.2230 PRESSURE: 1194000 -326.061 88.0905 -138.679 88.0904 179.834 14.706 -138.679 14.7057 122.788 GPRESSURE: 1194000 -261.165 79.6573 -97.8906 53.1459 192.121 -26.5987 -83.3588 66.2395 115.25 PRESSAVG: 1194000 -4.02846 21.2807 -5.28931 21.2807 0.172754 -11.2052 -5.28933 -11.2053 -0.206283 GPRESSAVG: 1194000 -4.03723 21.744 -5.22349 21.2693 0.423027 -11.5316 -5.80381 -11.291 -0.390452 TIMING: 1194000 CPU: 3104.27, 0.00257538/step Wall: 3104.27, 0.00257538/step, 6.29967 hours remaining, 205.691406 MB of memory in use. ENERGY: 1194000 626.3756 1927.2502 1843.2983 105.8458 -213229.4659 18166.6600 0.0000 0.0000 34562.5424 -155997.4936 299.2106 -190560.0360 -155905.4814 299.1997 -7.8133 15.4017 562072.8438 -1.3540 -1.3349 PRESSURE: 1195000 -195.878 4.22385 128.267 4.22451 -80.1523 -55.275 128.267 -55.2766 -71.549 GPRESSURE: 1195000 -226.93 40.5345 191.971 16.1391 1.28244 -35.005 107.625 -71.2676 -20.8167 PRESSAVG: 1195000 -2.41877 -23.2115 -9.02393 -23.2115 1.77459 27.6316 -9.02391 27.6316 -3.30439 GPRESSAVG: 1195000 -2.5511 -23.5488 -9.48336 -23.3835 1.66264 27.4607 -8.5727 27.6763 -3.07822 TIMING: 1195000 CPU: 3106.85, 0.00258049/step Wall: 3106.85, 0.00258049/step, 6.31145 hours remaining, 205.894531 MB of memory in use. ENERGY: 1195000 641.6808 1908.0250 1848.9267 106.4937 -212662.9705 18112.3795 0.0000 0.0000 34380.8582 -155664.6066 297.6377 -190045.4648 -155570.1314 298.5814 -115.8599 -82.1548 564263.1395 -1.3162 -1.3222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1195000 WRITING COORDINATES TO RESTART FILE AT STEP 1195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1196000 -62.5285 92.4957 -76.9848 92.4948 -84.5709 -9.53177 -76.9853 -9.53139 68.4631 GPRESSURE: 1196000 -6.1081 112.85 -122.325 104.201 -98.2528 -24.6944 -86.2523 26.2987 106.689 PRESSAVG: 1196000 -7.67809 -14.7896 -4.62758 -14.7896 28.3484 36.8125 -4.62758 36.8125 -34.8608 GPRESSAVG: 1196000 -7.43455 -14.2289 -4.51872 -14.8185 28.3994 37.7581 -4.38658 36.3746 -35.0352 TIMING: 1196000 CPU: 3109.59, 0.00274168/step Wall: 3109.59, 0.00274168/step, 6.70492 hours remaining, 205.894531 MB of memory in use. ENERGY: 1196000 664.2098 1896.7462 1818.1455 111.2720 -213059.2862 18195.1914 0.0000 0.0000 34598.4667 -155775.2547 299.5216 -190373.7214 -155679.7327 299.4141 -26.2121 0.7759 562801.6311 -4.7301 -4.6901 LDB: ============= START OF LOAD BALANCING ============== 3113.61 LDB: ============== END OF LOAD BALANCING =============== 3113.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3113.62 LDB: ============= START OF LOAD BALANCING ============== 3113.87 LDB: Largest compute 5785 load 0.024699 is 20.7% of average load 0.119468 LDB: Average compute 0.001355 is 1.1% of average load 0.119468 LDB: TIME 3113.88 LOAD: AVG 0.119468 MAX 0.178301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.598 MB LDB: TIME 3113.88 LOAD: AVG 0.119468 MAX 0.178301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.801 MB LDB: TIME 3113.88 LOAD: AVG 0.119468 MAX 0.178301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3113.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3113.88 PRESSURE: 1197000 -231.106 -133.115 26.5601 -133.116 -187.706 205.605 26.5599 205.604 -212.563 GPRESSURE: 1197000 -165.085 -102.845 35.4146 -132.796 -185.193 203.331 3.37985 239.273 -183.095 PRESSAVG: 1197000 -14.8882 -15.5749 -3.95446 -15.5748 37.2988 27.905 -3.95449 27.905 -44.0716 GPRESSAVG: 1197000 -14.5063 -15.6561 -3.96578 -15.4521 36.9817 27.7199 -4.12152 28.5426 -44.2367 TIMING: 1197000 CPU: 3112.18, 0.00259281/step Wall: 3112.18, 0.00259281/step, 6.34014 hours remaining, 203.515625 MB of memory in use. ENERGY: 1197000 651.5282 1867.9537 1841.3448 112.7718 -212805.0867 17900.3352 0.0000 0.0000 34542.1037 -155889.0493 299.0336 -190431.1530 -155785.9791 299.0391 -210.4584 -177.7911 562128.9585 -7.2204 -7.2538 PRESSURE: 1198000 6.86322 -194.438 79.8482 -194.437 -40.4966 -39.4157 79.849 -39.4144 -62.9005 GPRESSURE: 1198000 -38.8631 -150.942 35.2493 -158.08 -6.99489 13.7103 137.307 -75.4288 55.9135 PRESSAVG: 1198000 -0.870063 -2.1812 -32.374 -2.18119 -8.12617 -1.77551 -32.374 -1.77553 11.2071 GPRESSAVG: 1198000 -1.45647 -2.2336 -32.4913 -2.3738 -7.98283 -2.09704 -32.2649 -1.80258 11.4204 TIMING: 1198000 CPU: 3114.77, 0.0025849/step Wall: 3114.77, 0.0025849/step, 6.32008 hours remaining, 203.515625 MB of memory in use. ENERGY: 1198000 632.1066 1864.2768 1865.0199 119.1844 -213188.6212 18239.8361 0.0000 0.0000 34465.6949 -156002.5026 298.3722 -190468.1975 -155902.2421 299.1577 -32.1780 3.3518 562148.2222 0.7370 0.6604 PRESSURE: 1199000 -169.191 -124.686 -81.7743 -124.686 -226.9 -83.6092 -81.7742 -83.6091 -163.7 GPRESSURE: 1199000 -128.06 -97.0512 -87.7867 -82.9233 -168.613 -51.9715 -128.671 -115.917 -161.177 PRESSAVG: 1199000 -4.79539 20.5638 0.930093 20.5639 -20.1686 -22.8703 0.930065 -22.8703 15.4566 GPRESSAVG: 1199000 -4.49861 20.5685 1.0263 20.5938 -19.8945 -22.6048 0.950194 -22.8641 15.2131 TIMING: 1199000 CPU: 3117.34, 0.00256834/step Wall: 3117.34, 0.00256834/step, 6.27889 hours remaining, 203.515625 MB of memory in use. ENERGY: 1199000 626.0179 1915.9764 1834.2383 101.6857 -212406.8494 17838.7170 0.0000 0.0000 34348.2326 -155741.9815 297.3553 -190090.2141 -155651.7774 298.8936 -186.5969 -152.6167 563742.3347 -3.1691 -3.0600 PRESSURE: 1200000 -360.339 -110.866 131.828 -110.866 -307.331 76.7059 131.828 76.7042 -7.1917 GPRESSURE: 1200000 -300.846 -128.403 163.167 -90.0801 -304.577 84.0489 171.118 49.0501 28.3778 PRESSAVG: 1200000 3.02406 -7.15587 -8.1085 -7.15586 -27.3012 -1.7582 -8.10847 -1.75821 20.39 GPRESSAVG: 1200000 3.11128 -7.4804 -8.1676 -6.72037 -27.4766 -2.19548 -7.61919 -1.82739 20.6415 TIMING: 1200000 CPU: 3119.91, 0.00257694/step Wall: 3119.91, 0.00257694/step, 6.29918 hours remaining, 203.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200000 630.4647 1837.7104 1833.1600 97.3121 -212440.0126 17857.6424 0.0000 0.0000 34332.3067 -155851.4164 297.2174 -190183.7231 -155757.0727 298.7666 -224.9537 -192.3486 564708.5735 -1.2957 -1.2413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1200000 WRITING COORDINATES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3123.99 LDB: ============== END OF LOAD BALANCING =============== 3123.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3123.99 LDB: ============= START OF LOAD BALANCING ============== 3124.25 LDB: Largest compute 5796 load 0.023472 is 19.6% of average load 0.119495 LDB: Average compute 0.001354 is 1.1% of average load 0.119495 LDB: TIME 3124.25 LOAD: AVG 0.119495 MAX 0.174954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.73 MB LDB: TIME 3124.25 LOAD: AVG 0.119495 MAX 0.174954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.73 MB LDB: TIME 3124.25 LOAD: AVG 0.119495 MAX 0.174954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.73 MB LDB: ============== END OF LOAD BALANCING =============== 3124.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 3124.26 Info: useSync: 0 useProxySync: 0 PRESSURE: 1201000 39.1782 50.527 -127.679 50.5277 230.922 -112.322 -127.679 -112.321 293.009 GPRESSURE: 1201000 71.3119 -11.9091 -121.545 127.477 274.113 -83.8167 -67.1908 -86.609 318.208 PRESSAVG: 1201000 0.370245 2.91261 35.1873 2.91261 -11.5204 -25.3105 35.1872 -25.3105 22.9827 GPRESSAVG: 1201000 0.237779 3.4351 35.2402 2.7245 -11.6325 -24.8585 34.9236 -25.5101 23.1161 TIMING: 1201000 CPU: 3122.55, 0.00264142/step Wall: 3122.55, 0.00264142/step, 6.45608 hours remaining, 207.878906 MB of memory in use. ENERGY: 1201000 616.6145 1856.6098 1864.2693 98.0907 -213078.9694 18346.9198 0.0000 0.0000 34582.8811 -155713.5842 299.3867 -190296.4653 -155615.4249 299.2711 187.7029 221.2111 561292.1421 3.9442 3.9071 PRESSURE: 1202000 -61.1651 10.8958 -58.1419 10.8947 -43.6087 138.438 -58.1428 138.439 -39.4701 GPRESSURE: 1202000 -78.3821 59.1208 -5.79616 42.4188 -2.9512 165.815 -104.239 111.933 28.1868 PRESSAVG: 1202000 -35.8331 -29.0514 7.22621 -29.0514 1.35011 13.5742 7.22623 13.5742 31.2878 GPRESSAVG: 1202000 -36.1654 -29.2105 7.10267 -29.6673 1.57966 13.1252 7.18914 13.3597 31.2102 TIMING: 1202000 CPU: 3125.12, 0.00256915/step Wall: 3125.12, 0.00256915/step, 6.27872 hours remaining, 207.890625 MB of memory in use. ENERGY: 1202000 612.5440 1881.6206 1838.2778 94.2357 -212820.1614 18164.5184 0.0000 0.0000 34464.7686 -155764.1961 298.3642 -190228.9647 -155669.3309 299.3819 -48.0813 -17.7155 562302.0043 -1.0651 -1.1252 PRESSURE: 1203000 -346.685 -38.0993 -23.9757 -38.0986 -90.05 -162.826 -23.9756 -162.826 -58.1928 GPRESSURE: 1203000 -324.663 5.47492 -21.9423 -78.7908 -18.3395 -73.1611 -62.2303 -145.405 -44.6936 PRESSAVG: 1203000 10.2223 -20.2745 12.7283 -20.2745 -0.916511 -16.7341 12.7283 -16.7341 0.178494 GPRESSAVG: 1203000 10.4637 -20.4518 12.7971 -19.8781 -1.05972 -16.5563 12.713 -16.8704 0.0256334 TIMING: 1203000 CPU: 3127.69, 0.00256737/step Wall: 3127.69, 0.00256737/step, 6.27366 hours remaining, 207.890625 MB of memory in use. ENERGY: 1203000 646.8107 1844.7021 1849.1825 116.9611 -212736.9351 17943.6614 0.0000 0.0000 34668.5611 -155667.0562 300.1284 -190335.6173 -155578.8074 299.1458 -164.9759 -129.2321 561993.7316 3.1614 3.1432 PRESSURE: 1204000 -289.491 55.8412 34.0881 55.8413 0.879078 -24.2923 34.0887 -24.2931 175.474 GPRESSURE: 1204000 -225.141 32.0555 42.2465 31.0038 30.3202 1.80681 98.0769 -12.6506 189.254 PRESSAVG: 1204000 -18.309 7.43684 -46.4357 7.43684 -8.52385 7.17484 -46.4357 7.1748 36.7943 GPRESSAVG: 1204000 -18.2306 7.3595 -46.1638 7.77619 -8.64805 7.19542 -46.354 7.39025 36.7038 TIMING: 1204000 CPU: 3130.27, 0.00257836/step Wall: 3130.27, 0.00257836/step, 6.29978 hours remaining, 207.890625 MB of memory in use. ENERGY: 1204000 620.5247 1906.9480 1856.2099 107.0827 -212949.3748 18126.7936 0.0000 0.0000 34598.7298 -155733.0861 299.5239 -190331.8159 -155640.6095 299.6067 -37.7128 -1.8558 562930.2337 3.3205 3.2751 LDB: ============= START OF LOAD BALANCING ============== 3134.3 LDB: ============== END OF LOAD BALANCING =============== 3134.3 LDB: =============== DONE WITH MIGRATION ================ 3134.3 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3134.56 LDB: Largest compute 5796 load 0.024534 is 20.5% of average load 0.119414 LDB: Average compute 0.001353 is 1.1% of average load 0.119414 LDB: TIME 3134.56 LOAD: AVG 0.119414 MAX 0.17543 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.586 MB LDB: TIME 3134.56 LOAD: AVG 0.119414 MAX 0.17543 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.586 MB LDB: TIME 3134.56 LOAD: AVG 0.119414 MAX 0.17543 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3134.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3134.57 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1205000 WRITING COORDINATES TO RESTART FILE AT STEP 1205000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1205000 101.937 -55.9048 184.869 -55.9048 -107.18 -36.8854 184.869 -36.8845 98.78 GPRESSURE: 1205000 168.122 31.4173 256.954 -58.4914 -76.8964 16.4149 179.704 -40.7283 83.6198 PRESSAVG: 1205000 -26.838 9.11699 10.6867 9.117 9.8008 9.15751 10.6867 9.15749 25.984 GPRESSAVG: 1205000 -26.9343 9.64468 10.2498 9.26476 9.7531 8.67179 10.5766 9.39524 26.1019 TIMING: 1205000 CPU: 3132.88, 0.002615/step Wall: 3132.88, 0.002615/step, 6.38859 hours remaining, 203.312500 MB of memory in use. ENERGY: 1205000 686.1885 1875.6427 1849.3464 105.0709 -213110.8755 18366.1826 0.0000 0.0000 34707.4249 -155521.0195 300.4648 -190228.4444 -155425.5147 299.0962 31.1789 58.2819 563011.7231 2.9823 2.9736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1205000 WRITING VELOCITIES TO RESTART FILE AT STEP 1205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1206000 -66.7562 47.4672 11.8572 47.4672 -200.941 -34.4584 11.8572 -34.4585 155.233 GPRESSURE: 1206000 -60.2288 46.3355 32.3476 62.7173 -138.051 -14.0158 9.5248 -33.7373 182.062 PRESSAVG: 1206000 -13.0187 5.90389 17.9206 5.90388 10.6014 -2.47079 17.9206 -2.47077 6.27297 GPRESSAVG: 1206000 -13.09 5.93418 18.2961 5.51187 10.547 -1.55849 17.8178 -2.60776 6.38468 TIMING: 1206000 CPU: 3135.48, 0.00259365/step Wall: 3135.48, 0.00259365/step, 6.33571 hours remaining, 203.312500 MB of memory in use. ENERGY: 1206000 641.0098 1925.6990 1879.1197 101.9354 -212632.5817 17889.7422 0.0000 0.0000 34639.5039 -155555.5716 299.8768 -190195.0755 -155460.3935 300.1780 -37.4883 -5.4058 563343.8847 1.2852 1.2805 PRESSURE: 1207000 -296.728 -31.3022 -97.8042 -31.3008 -158.787 -14.615 -97.803 -14.6141 -322.831 GPRESSURE: 1207000 -257.187 -45.95 -18.8545 -7.43882 -160.525 85.2489 -103.723 -10.3019 -268.482 PRESSAVG: 1207000 -2.06894 10.1746 0.33225 10.1746 20.5264 -10.588 0.332247 -10.588 -29.1713 GPRESSAVG: 1207000 -2.00288 10.3016 0.434054 10.255 20.617 -10.8896 0.139959 -10.5808 -29.1435 TIMING: 1207000 CPU: 3138.06, 0.00258047/step Wall: 3138.06, 0.00258047/step, 6.30279 hours remaining, 203.312500 MB of memory in use. ENERGY: 1207000 645.4452 1917.7426 1840.3752 120.7158 -212446.2200 17785.3580 0.0000 0.0000 34612.8097 -155523.7736 299.6458 -190136.5833 -155421.1602 300.1456 -259.4488 -228.7315 564698.0763 -3.5713 -3.5098 PRESSURE: 1208000 28.2254 85.7309 99.0382 85.7317 -76.5992 38.7146 99.0376 38.7154 156.919 GPRESSURE: 1208000 74.13 98.1541 96.1916 43.1773 -16.8589 -4.74663 142.445 88.3281 139.834 PRESSAVG: 1208000 28.6746 -1.4826 -5.87633 -1.48261 3.527 33.0402 -5.87634 33.0402 -15.8356 GPRESSAVG: 1208000 28.0907 -2.10575 -6.05727 -1.41322 3.75923 33 -5.73438 32.9959 -15.723 TIMING: 1208000 CPU: 3140.64, 0.002581/step Wall: 3140.64, 0.002581/step, 6.30337 hours remaining, 203.312500 MB of memory in use. ENERGY: 1208000 674.8956 1906.0902 1857.9445 115.3772 -213138.3314 18185.7388 0.0000 0.0000 34562.7254 -155835.5597 299.2122 -190398.2851 -155746.4383 299.5481 36.1817 65.7016 561302.6189 5.4553 5.3757 LDB: ============= START OF LOAD BALANCING ============== 3144.66 LDB: ============== END OF LOAD BALANCING =============== 3144.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3144.66 LDB: ============= START OF LOAD BALANCING ============== 3144.92 LDB: Largest compute 5785 load 0.023784 is 19.9% of average load 0.119519 LDB: Average compute 0.001355 is 1.1% of average load 0.119519 LDB: TIME 3144.92 LOAD: AVG 0.119519 MAX 0.175681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.207 MB LDB: TIME 3144.93 LOAD: AVG 0.119519 MAX 0.175681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.41 MB LDB: TIME 3144.93 LOAD: AVG 0.119519 MAX 0.175681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3144.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3144.93 PRESSURE: 1209000 -422.94 -87.8898 -44.2492 -87.8898 -35.0165 -108.791 -44.2494 -108.793 26.8149 GPRESSURE: 1209000 -369.29 -139.225 20.4571 -89.691 -28.9985 -1.39467 -79.8017 -169.828 58.3914 PRESSAVG: 1209000 1.6879 10.3707 -10.2391 10.3708 27.2083 10.9697 -10.2391 10.9697 -8.04607 GPRESSAVG: 1209000 1.9543 10.555 -9.59479 10.4675 27.035 10.8569 -10.7311 11.0442 -8.26509 TIMING: 1209000 CPU: 3143.22, 0.00258403/step Wall: 3143.22, 0.00258403/step, 6.31006 hours remaining, 204.671875 MB of memory in use. ENERGY: 1209000 664.7639 1879.3932 1835.6663 115.7373 -212792.0247 18048.7588 0.0000 0.0000 34533.0210 -155714.6842 298.9550 -190247.7052 -155618.8151 299.2140 -143.7137 -113.2991 561398.9422 6.9501 6.9081 PRESSURE: 1210000 -141.886 -57.9814 -5.94843 -57.9808 91.2315 45.6208 -5.94967 45.6215 -127.393 GPRESSURE: 1210000 -74.3908 -103.213 67.339 -33.6387 68.4791 52.3954 -1.73795 74.3077 -68.4322 PRESSAVG: 1210000 -53.4025 2.62103 -13.0764 2.62103 48.8641 2.97493 -13.0763 2.97498 2.54842 GPRESSAVG: 1210000 -52.8179 2.81151 -13.9153 2.53857 48.5576 3.12796 -12.9416 3.1798 2.45498 TIMING: 1210000 CPU: 3145.8, 0.00257445/step Wall: 3145.8, 0.00257445/step, 6.28594 hours remaining, 204.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210000 568.4306 1862.0434 1848.7817 110.8521 -213016.8386 18107.7593 0.0000 0.0000 34686.1487 -155832.8227 300.2807 -190518.9714 -155735.4291 299.0148 -59.3490 -24.7813 563195.5370 -0.6633 -0.6018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1210000 WRITING VELOCITIES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1210000 WRITING COORDINATES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1211000 1.92375 -88.4058 39.1279 -88.4066 -100.128 -103.42 39.1266 -103.419 104.566 GPRESSURE: 1211000 81.5613 -73.4535 68.4087 -126.049 -103.173 -142.499 46.7139 -59.416 125.184 PRESSAVG: 1211000 -12.2856 17.7318 -23.1351 17.7318 -31.5962 11.9373 -23.1351 11.9374 36.7466 GPRESSAVG: 1211000 -12.5801 17.5938 -22.6702 17.5119 -31.3426 11.9579 -22.7324 11.9703 36.9583 TIMING: 1211000 CPU: 3148.51, 0.00271652/step Wall: 3148.51, 0.00271652/step, 6.63208 hours remaining, 204.671875 MB of memory in use. ENERGY: 1211000 640.8413 1837.9714 1863.7121 114.9316 -213161.8746 18283.1305 0.0000 0.0000 34535.1068 -155886.1809 298.9731 -190421.2877 -155788.6678 299.1101 2.1206 34.5242 562030.7731 -2.3784 -2.3214 PRESSURE: 1212000 -183.696 118.908 70.3327 118.909 -117.361 61.4949 70.3325 61.4949 -31.0198 GPRESSURE: 1212000 -171.84 174.415 32.9062 115.566 -88.3806 57.8551 112.869 -43.9849 31.6272 PRESSAVG: 1212000 -9.42139 0.631549 -9.87643 0.631537 3.40428 30.4614 -9.87641 30.4614 11.0931 GPRESSAVG: 1212000 -9.22286 0.815304 -10.1295 0.598812 3.46832 30.3047 -9.87272 30.4363 11.1111 TIMING: 1212000 CPU: 3151.09, 0.00257888/step Wall: 3151.09, 0.00257888/step, 6.29534 hours remaining, 204.671875 MB of memory in use. ENERGY: 1212000 624.0909 1888.5792 1836.9849 107.8635 -212910.6126 18003.9657 0.0000 0.0000 34435.5340 -156013.5944 298.1111 -190449.1284 -155919.9289 298.8304 -110.6923 -76.1976 562819.3585 1.6920 1.7855 LDB: ============= START OF LOAD BALANCING ============== 3155.12 LDB: ============== END OF LOAD BALANCING =============== 3155.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3155.12 LDB: ============= START OF LOAD BALANCING ============== 3155.38 LDB: Largest compute 5785 load 0.025811 is 21.6% of average load 0.119423 LDB: Average compute 0.001349 is 1.1% of average load 0.119423 LDB: TIME 3155.38 LOAD: AVG 0.119423 MAX 0.17599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.797 MB LDB: TIME 3155.38 LOAD: AVG 0.119423 MAX 0.17599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.871 MB LDB: TIME 3155.38 LOAD: AVG 0.119423 MAX 0.17599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.871 MB LDB: ============== END OF LOAD BALANCING =============== 3155.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 3155.39 Info: useSync: 0 useProxySync: 0 PRESSURE: 1213000 40.5693 21.6063 102.743 21.6074 -236.539 307.608 102.742 307.608 -79.104 GPRESSURE: 1213000 49.0377 90.8737 72.1881 -24.895 -186.076 315.996 61.912 181.101 -45.3668 PRESSAVG: 1213000 33.3415 29.6148 -14.0745 29.6148 -25.9915 3.06263 -14.0745 3.06267 -25.3582 GPRESSAVG: 1213000 33.1326 29.3443 -13.9003 29.8042 -25.7285 3.3665 -13.9523 2.88628 -25.4705 TIMING: 1213000 CPU: 3153.69, 0.00259238/step Wall: 3153.69, 0.00259238/step, 6.32758 hours remaining, 203.574219 MB of memory in use. ENERGY: 1213000 611.7324 1865.0920 1870.0830 115.8857 -212738.7591 17923.0340 0.0000 0.0000 34561.2716 -155791.6605 299.1996 -190352.9320 -155701.3624 299.4814 -91.6914 -60.8017 560923.5877 -6.0027 -6.0221 PRESSURE: 1214000 39.0122 -19.5775 -10.644 -19.5782 10.4576 -104.83 -10.6433 -104.83 54.7463 GPRESSURE: 1214000 101.543 -15.3263 4.20129 -88.7401 -11.7624 -53.7157 -97.9056 -164.227 122.7 PRESSAVG: 1214000 54.986 -1.1365 5.82222 -1.13654 -45.6023 7.65154 5.82222 7.65157 -6.26624 GPRESSAVG: 1214000 55.2588 -0.758614 5.72443 -1.58227 -45.7773 7.65556 5.5505 7.95867 -6.3849 TIMING: 1214000 CPU: 3156.26, 0.00257345/step Wall: 3156.26, 0.00257345/step, 6.28065 hours remaining, 203.574219 MB of memory in use. ENERGY: 1214000 628.4185 1838.5209 1820.9873 105.4156 -212755.8835 18044.2606 0.0000 0.0000 34522.2360 -155796.0445 298.8616 -190318.2805 -155707.0353 299.0260 34.7387 70.8270 561015.6275 1.0391 1.0322 PRESSURE: 1215000 9.53537 -121.747 17.6128 -121.747 -262.099 28.5651 17.613 28.5634 -275.118 GPRESSURE: 1215000 37.6858 -145.859 -12.1295 -101.743 -232.999 14.5565 56.8056 -14.6838 -235.147 PRESSAVG: 1215000 29.36 1.9473 27.1426 1.9473 -12.9312 7.62608 27.1426 7.62607 -21.1661 GPRESSAVG: 1215000 29.1394 1.90454 26.9909 1.99333 -13.0231 7.98075 27.2817 7.30861 -20.9616 TIMING: 1215000 CPU: 3158.84, 0.00257824/step Wall: 3158.84, 0.00257824/step, 6.29162 hours remaining, 203.574219 MB of memory in use. ENERGY: 1215000 641.0099 1874.2456 1821.9995 111.8044 -212376.4167 17793.6594 0.0000 0.0000 34564.1336 -155569.5642 299.2244 -190133.6978 -155479.6103 298.5259 -175.8940 -143.4867 562181.6751 -1.5791 -1.6151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1215000 WRITING COORDINATES TO RESTART FILE AT STEP 1215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1216000 54.871 -57.2464 37.6284 -57.2453 -208.755 9.19593 37.6287 9.19428 117.567 GPRESSURE: 1216000 138.501 -39.9963 51.5811 -4.4885 -210.111 9.31 37.6749 65.8735 133.643 PRESSAVG: 1216000 60.8752 -1.02481 5.1252 -1.02481 -23.6916 20.8868 5.12521 20.8868 -31.8599 GPRESSAVG: 1216000 61.0008 -0.653346 5.02467 -0.869495 -23.6994 20.4765 5.24839 21.1088 -32.0584 TIMING: 1216000 CPU: 3161.65, 0.00280961/step Wall: 3161.65, 0.00280961/step, 6.85545 hours remaining, 203.574219 MB of memory in use. ENERGY: 1216000 650.5538 1904.3325 1845.5306 106.2008 -213040.2079 18339.4640 0.0000 0.0000 34654.2945 -155539.8317 300.0049 -190194.1262 -155436.2996 300.0200 -12.1057 20.6774 563385.8824 1.7746 1.7477 LDB: ============= START OF LOAD BALANCING ============== 3165.67 LDB: ============== END OF LOAD BALANCING =============== 3165.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3165.67 LDB: ============= START OF LOAD BALANCING ============== 3165.93 LDB: Largest compute 5785 load 0.024968 is 20.9% of average load 0.119441 LDB: Average compute 0.001345 is 1.1% of average load 0.119441 LDB: TIME 3165.93 LOAD: AVG 0.119441 MAX 0.180233 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.086 MB LDB: TIME 3165.93 LOAD: AVG 0.119441 MAX 0.180233 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: TIME 3165.93 LOAD: AVG 0.119441 MAX 0.180233 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3165.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3165.94 PRESSURE: 1217000 -305.082 -210.19 123.9 -210.189 -232.494 -84.4188 123.9 -84.4179 -241.413 GPRESSURE: 1217000 -286.855 -135.503 94.5055 -212.004 -204.185 -35.2951 122.978 -200.526 -184.502 PRESSAVG: 1217000 27.0078 35.6832 -22.9343 35.6832 -38.7111 -0.154569 -22.9343 -0.154617 20.4773 GPRESSAVG: 1217000 26.6663 35.999 -22.6141 35.3805 -38.5379 -0.0320815 -23.2153 -0.668698 20.6364 TIMING: 1217000 CPU: 3164.23, 0.0025871/step Wall: 3164.23, 0.0025871/step, 6.31179 hours remaining, 206.175781 MB of memory in use. ENERGY: 1217000 624.6307 1967.4155 1842.7959 116.5645 -212198.9856 17636.4514 0.0000 0.0000 34346.5515 -155664.5761 297.3407 -190011.1276 -155571.4266 299.5331 -259.6630 -225.1807 564357.1791 2.9247 2.9216 PRESSURE: 1218000 -169.794 -35.2657 41.3766 -35.2657 -158.436 67.9861 41.3753 67.9857 36.6321 GPRESSURE: 1218000 -124.817 -126.11 70.92 16.9675 -173.803 83.6122 46.2731 54.828 89.4736 PRESSAVG: 1218000 18.6437 20.8347 15.2829 20.8347 -21.5509 28.6762 15.2829 28.6762 4.11805 GPRESSAVG: 1218000 18.8413 20.0944 15.3485 20.9639 -21.925 28.5816 15.8245 28.8173 4.06966 TIMING: 1218000 CPU: 3166.8, 0.00256919/step Wall: 3166.8, 0.00256919/step, 6.26741 hours remaining, 206.261719 MB of memory in use. ENERGY: 1218000 621.2413 1851.4558 1849.9036 105.8494 -212740.9381 18113.9990 0.0000 0.0000 34653.0083 -155545.4807 299.9938 -190198.4890 -155444.6281 299.0110 -97.1993 -69.7157 563515.9675 0.4036 0.3286 PRESSURE: 1219000 -119.428 183.301 45.1536 183.302 -231.344 34.5648 45.1549 34.5655 77.089 GPRESSURE: 1219000 -55.1931 148.918 85.6825 206.28 -218.247 37.5625 29.2216 48.621 108.362 PRESSAVG: 1219000 13.6603 5.10923 -22.3062 5.10925 -35.1254 -46.6133 -22.3062 -46.6133 14.5728 GPRESSAVG: 1219000 13.8571 4.82898 -22.4125 5.27605 -35.4035 -46.9473 -22.2933 -46.2857 14.5682 TIMING: 1219000 CPU: 3169.39, 0.00258919/step Wall: 3169.39, 0.00258919/step, 6.31547 hours remaining, 206.261719 MB of memory in use. ENERGY: 1219000 593.8273 1894.7888 1848.0786 106.3759 -212588.7503 17933.1072 0.0000 0.0000 34854.0698 -155358.5026 301.7344 -190212.5724 -155270.7899 300.2295 -91.2278 -55.0263 563393.8728 -2.2974 -2.3261 PRESSURE: 1220000 49.0419 37.1225 -30.2772 37.1237 -61.6904 124.276 -30.2763 124.275 25.9699 GPRESSURE: 1220000 3.59455 58.6808 29.4371 71.8647 50.3473 104.771 -24.2799 35.3664 49.2945 PRESSAVG: 1220000 8.03266 7.89842 16.1408 7.89845 -34.7264 12.3945 16.1408 12.3946 33.2881 GPRESSAVG: 1220000 7.96182 8.26097 16.1931 7.83309 -34.4226 12.4222 15.7561 12.0695 33.1177 TIMING: 1220000 CPU: 3171.97, 0.00257988/step Wall: 3171.97, 0.00257988/step, 6.29204 hours remaining, 206.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220000 624.1184 1835.1470 1834.1238 112.7093 -212717.8661 18132.1975 0.0000 0.0000 34632.5699 -155547.0002 299.8168 -190179.5701 -155452.5729 299.8395 4.4405 34.4121 563277.1759 2.1981 2.2190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1220000 WRITING COORDINATES TO RESTART FILE AT STEP 1220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3176.02 LDB: ============== END OF LOAD BALANCING =============== 3176.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3176.02 LDB: ============= START OF LOAD BALANCING ============== 3176.28 LDB: Largest compute 5785 load 0.026219 is 21.9% of average load 0.119531 LDB: Average compute 0.001356 is 1.1% of average load 0.119531 LDB: TIME 3176.28 LOAD: AVG 0.119531 MAX 0.173289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.895 MB LDB: TIME 3176.28 LOAD: AVG 0.119531 MAX 0.173289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 3176.28 LOAD: AVG 0.119531 MAX 0.173289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3176.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3176.29 PRESSURE: 1221000 -216.318 -82.2552 -36.5821 -82.2553 72.8524 -61.202 -36.5807 -61.2019 -37.1989 GPRESSURE: 1221000 -222.523 -173.86 -77.7567 28.9662 117.91 -98.573 -50.3558 -115.42 29.2998 PRESSAVG: 1221000 18.6525 2.45766 16.0057 2.45765 0.796319 -16.8315 16.0057 -16.8315 8.55053 GPRESSAVG: 1221000 18.381 2.70821 16.0398 2.44772 0.726486 -16.9105 16.3734 -16.6434 8.88926 TIMING: 1221000 CPU: 3174.58, 0.00261086/step Wall: 3174.58, 0.00261086/step, 6.36688 hours remaining, 203.542969 MB of memory in use. ENERGY: 1221000 599.4621 1828.2613 1830.3132 118.1040 -213052.4062 18166.4273 0.0000 0.0000 34573.8066 -155936.0318 299.3081 -190509.8384 -155832.6485 298.9789 -60.2216 -25.1043 561437.5688 9.3331 9.3322 PRESSURE: 1222000 -67.8082 -5.75716 44.1957 -5.75734 -28.5116 -43.8412 44.1958 -43.8406 53.8947 GPRESSURE: 1222000 -10.512 -63.9161 53.4268 -73.2926 -0.631046 -65.8005 40.7057 -45.4802 72.8377 PRESSAVG: 1222000 -21.895 -17.977 5.14648 -17.977 52.7521 7.79547 5.14641 7.79548 -12.8603 GPRESSAVG: 1222000 -21.3327 -18.3714 4.97913 -17.7068 52.2878 7.60959 4.85107 7.80672 -12.8457 TIMING: 1222000 CPU: 3177.16, 0.00257949/step Wall: 3177.16, 0.00257949/step, 6.28965 hours remaining, 203.542969 MB of memory in use. ENERGY: 1222000 654.5450 1833.3149 1828.7210 106.3114 -213014.2305 18009.9264 0.0000 0.0000 34820.1757 -155761.2360 301.4409 -190581.4117 -155668.7545 299.0252 -14.1417 20.5649 559973.8716 5.9989 6.0365 PRESSURE: 1223000 116.769 15.2667 37.4305 15.2663 30.6188 39.3964 37.4292 39.3956 -204.031 GPRESSURE: 1223000 137.974 9.04952 75.6703 8.79825 80.4969 38.6963 -17.0662 55.4659 -190.174 PRESSAVG: 1223000 -15.0392 -57.0192 1.90215 -57.0193 30.5462 3.26413 1.90218 3.26414 -12.8255 GPRESSAVG: 1223000 -15.1924 -56.9182 1.97111 -57.3498 30.984 3.52815 2.25738 2.95268 -12.7838 TIMING: 1223000 CPU: 3179.73, 0.00257093/step Wall: 3179.73, 0.00257093/step, 6.26808 hours remaining, 203.542969 MB of memory in use. ENERGY: 1223000 624.3068 1868.9085 1828.5655 92.7251 -212827.1907 18029.0575 0.0000 0.0000 34657.0337 -155726.5937 300.0286 -190383.6274 -155625.9862 299.3098 -18.8811 9.4323 562739.4470 0.8938 1.0026 PRESSURE: 1224000 -265.328 -167.276 -1.5112 -167.275 -77.0477 -91.9259 -1.5113 -91.9259 93.0878 GPRESSURE: 1224000 -256.613 -219.352 -9.30091 -212.248 7.26404 -62.2639 45.1648 -27.3679 92.7358 PRESSAVG: 1224000 -17.7395 -35.5552 -14.1743 -35.5552 3.89305 -0.237686 -14.1743 -0.237651 19.0216 GPRESSAVG: 1224000 -17.6565 -35.6368 -14.0915 -35.5871 4.1451 0.11578 -14.5599 -0.168471 18.7377 TIMING: 1224000 CPU: 3182.31, 0.00257514/step Wall: 3182.31, 0.00257514/step, 6.27762 hours remaining, 203.542969 MB of memory in use. ENERGY: 1224000 615.1474 1937.0164 1828.2887 107.6745 -212928.8640 18004.4126 0.0000 0.0000 34820.1212 -155616.2032 301.4405 -190436.3244 -155525.2624 299.4838 -83.0960 -52.2045 561672.5596 1.7251 1.7421 LDB: ============= START OF LOAD BALANCING ============== 3186.33 LDB: ============== END OF LOAD BALANCING =============== 3186.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3186.33 LDB: ============= START OF LOAD BALANCING ============== 3186.59 LDB: Largest compute 5785 load 0.026665 is 22.3% of average load 0.119482 LDB: Average compute 0.001362 is 1.1% of average load 0.119482 LDB: TIME 3186.59 LOAD: AVG 0.119482 MAX 0.170558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.336 MB LDB: TIME 3186.59 LOAD: AVG 0.119482 MAX 0.170558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: TIME 3186.59 LOAD: AVG 0.119482 MAX 0.170558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3186.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3186.6 PRESSURE: 1225000 -109.637 -3.40998 -131.763 -3.41064 -82.8053 -46.7332 -131.763 -46.7322 -56.8684 GPRESSURE: 1225000 -36.7193 96.3658 -165.4 -17.7658 -37.1124 -39.8153 -45.3079 9.1112 -75.3714 PRESSAVG: 1225000 -15.6711 -4.57632 13.1177 -4.57629 -1.80504 -11.3271 13.1178 -11.3271 32.7512 GPRESSAVG: 1225000 -15.3758 -4.38673 12.6877 -4.62516 -1.95295 -11.3536 13.6369 -11.2187 32.7634 TIMING: 1225000 CPU: 3184.9, 0.00258861/step Wall: 3184.9, 0.00258861/step, 6.30973 hours remaining, 206.167969 MB of memory in use. ENERGY: 1225000 640.0737 1878.0203 1821.4048 99.4603 -213419.8983 18192.1927 0.0000 0.0000 34649.1556 -156139.5909 299.9604 -190788.7465 -156048.3129 299.3270 -83.1035 -49.7344 562655.6742 5.0917 5.1449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1225000 WRITING COORDINATES TO RESTART FILE AT STEP 1225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1226000 -216.815 -19.7045 -92.0168 -19.7039 -90.6544 -103.938 -92.016 -103.939 -94.1243 GPRESSURE: 1226000 -173.701 -7.93112 -70.2295 3.64541 -65.6274 -119.925 -122.684 -133.405 -44.6714 PRESSAVG: 1226000 -19.3385 -17.2982 0.443008 -17.2982 49.8544 -4.93114 0.443038 -4.93113 -16.4745 GPRESSAVG: 1226000 -19.5007 -17.3403 0.670194 -16.7301 49.6979 -5.60948 0.421035 -4.68407 -16.232 TIMING: 1226000 CPU: 3187.72, 0.00282399/step Wall: 3187.72, 0.00282399/step, 6.8827 hours remaining, 206.238281 MB of memory in use. ENERGY: 1226000 645.8009 1872.3482 1831.8730 103.0201 -213179.4191 18079.5887 0.0000 0.0000 34756.9215 -155889.8667 300.8933 -190646.7882 -155800.1308 298.2634 -133.8646 -94.6666 561440.0735 4.6805 4.6551 PRESSURE: 1227000 -372.705 18.8828 -61.7809 18.8822 47.3718 -35.3114 -61.7809 -35.3116 -201.248 GPRESSURE: 1227000 -323.929 -34.8279 -61.5945 93.6142 63.3842 -33.9178 5.9832 30.1939 -170.341 PRESSAVG: 1227000 -18.3977 6.02005 -5.11685 6.02006 7.55961 -9.77094 -5.11684 -9.77088 4.18261 GPRESSAVG: 1227000 -18.0632 6.37662 -4.85729 5.73524 7.41667 -9.65037 -5.74863 -9.77856 3.79903 TIMING: 1227000 CPU: 3190.29, 0.00257179/step Wall: 3190.29, 0.00257179/step, 6.26732 hours remaining, 206.238281 MB of memory in use. ENERGY: 1227000 667.1156 1909.0976 1818.5628 112.2601 -212594.4839 17848.9840 0.0000 0.0000 34607.8018 -155630.6620 299.6024 -190238.4638 -155533.5549 299.3336 -175.5271 -143.6288 562652.0692 -2.2185 -2.2825 PRESSURE: 1228000 -398.905 -157.52 -1.62851 -157.521 -122.384 -55.1855 -1.62856 -55.1861 58.0611 GPRESSURE: 1228000 -338.226 -157.582 6.28354 -118.191 -89.7856 -72.0142 -41.0997 -58.2298 65.8356 PRESSAVG: 1228000 -29.4979 15.8251 -21.8776 15.8251 11.0737 3.39329 -21.8776 3.39329 5.44518 GPRESSAVG: 1228000 -29.5152 15.1569 -21.9618 16.0885 10.9347 3.47071 -21.5512 3.00975 5.61986 TIMING: 1228000 CPU: 3192.86, 0.00257215/step Wall: 3192.86, 0.00257215/step, 6.26748 hours remaining, 206.238281 MB of memory in use. ENERGY: 1228000 627.7659 1854.4006 1858.6982 103.0414 -212378.8153 17885.7443 0.0000 0.0000 34654.7876 -155394.3774 300.0092 -190049.1649 -155307.2985 299.9677 -154.4093 -120.7252 563053.1464 -4.3263 -4.3202 LDB: ============= START OF LOAD BALANCING ============== 3196.89 LDB: ============== END OF LOAD BALANCING =============== 3196.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3196.89 LDB: ============= START OF LOAD BALANCING ============== 3197.14 LDB: Largest compute 5796 load 0.024711 is 20.7% of average load 0.119503 LDB: Average compute 0.001368 is 1.1% of average load 0.119503 LDB: TIME 3197.15 LOAD: AVG 0.119503 MAX 0.169207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.73 MB LDB: TIME 3197.15 LOAD: AVG 0.119503 MAX 0.169207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.785 MB LDB: TIME 3197.15 LOAD: AVG 0.119503 MAX 0.169207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.785 MB LDB: ============== END OF LOAD BALANCING =============== 3197.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3197.15 PRESSURE: 1229000 20.8419 10.6791 135.588 10.6785 -57.3098 -52.478 135.588 -52.4781 -149.71 GPRESSURE: 1229000 79.8529 22.3463 148.945 20.8802 -7.37022 -70.6675 114.337 -48.5228 -145.509 PRESSAVG: 1229000 -21.3014 12.6074 -9.44751 12.6074 34.4148 -4.75009 -9.44756 -4.7501 -24.0432 GPRESSAVG: 1229000 -21.2366 12.8337 -9.46952 12.7795 34.6496 -4.51981 -9.38684 -5.02666 -24.1254 TIMING: 1229000 CPU: 3195.45, 0.00258157/step Wall: 3195.45, 0.00258157/step, 6.28972 hours remaining, 205.730469 MB of memory in use. ENERGY: 1229000 644.4371 1854.9807 1810.4404 99.0955 -212766.5401 18250.2379 0.0000 0.0000 34590.5286 -155516.8198 299.4529 -190107.3484 -155421.3654 300.0167 -62.0594 -24.3421 564998.0842 -3.6432 -3.5708 PRESSURE: 1230000 -108.58 36.3756 -74.7834 36.3756 74.8535 300.252 -74.783 300.253 25.4252 GPRESSURE: 1230000 -48.2672 81.764 -43.0259 29.0737 137.979 318.266 -151.801 297.572 6.58699 PRESSAVG: 1230000 4.7172 -11.591 15.2713 -11.5911 22.0638 4.28574 15.2713 4.28574 -9.11732 GPRESSAVG: 1230000 4.87947 -11.2804 15.6229 -11.9578 22.0562 4.78296 15.1556 4.44006 -9.30129 TIMING: 1230000 CPU: 3198.02, 0.00257341/step Wall: 3198.02, 0.00257341/step, 6.26911 hours remaining, 205.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230000 642.7394 1866.4501 1825.5804 102.3851 -212856.2604 18342.6169 0.0000 0.0000 34764.1756 -155312.3130 300.9561 -190076.4886 -155220.2287 300.1031 -2.7671 32.0997 563791.5728 5.8879 5.8781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1230000 WRITING COORDINATES TO RESTART FILE AT STEP 1230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1231000 -116.967 42.0167 131.423 42.0166 -112.108 -115.502 131.424 -115.502 -64.8907 GPRESSURE: 1231000 -107.151 103.568 89.7032 108.113 -39.2141 -123.298 106.184 -105.613 -45.5922 PRESSAVG: 1231000 8.8705 20.1009 -27.8107 20.1009 -19.3467 -9.56268 -27.8108 -9.56269 23.0416 GPRESSAVG: 1231000 8.43892 20.0975 -27.6427 20.3681 -19.3983 -10.0539 -27.9361 -9.72446 23.39 TIMING: 1231000 CPU: 3200.62, 0.00260305/step Wall: 3200.62, 0.00260305/step, 6.34059 hours remaining, 205.730469 MB of memory in use. ENERGY: 1231000 603.9895 1954.9315 1841.3674 106.4984 -212602.8507 18028.7104 0.0000 0.0000 34683.1168 -155384.2368 300.2544 -190067.3536 -155284.6612 299.5518 -97.9884 -63.9857 563233.4372 4.1885 4.1435 PRESSURE: 1232000 -134.675 -59.2119 -31.76 -59.2118 -162.126 -46.2844 -31.7604 -46.2847 19.0583 GPRESSURE: 1232000 -139.153 -128.802 -25.986 -131.35 -113.567 6.74501 -5.41291 -41.8111 65.4431 PRESSAVG: 1232000 16.572 8.96595 20.4617 8.96597 26.2071 -24.898 20.4617 -24.898 -16.6837 GPRESSAVG: 1232000 16.7811 8.49775 20.5453 9.13398 25.996 -24.6665 20.4799 -24.5597 -16.7651 TIMING: 1232000 CPU: 3203.21, 0.00258236/step Wall: 3203.21, 0.00258236/step, 6.28947 hours remaining, 205.730469 MB of memory in use. ENERGY: 1232000 677.9017 1879.7341 1828.6119 96.6442 -212670.4429 18043.1708 0.0000 0.0000 34476.8595 -155667.5208 298.4688 -190144.3803 -155574.8702 299.6878 -92.5808 -62.4257 564423.1399 8.6985 8.6706 LDB: ============= START OF LOAD BALANCING ============== 3207.23 LDB: ============== END OF LOAD BALANCING =============== 3207.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3207.23 LDB: ============= START OF LOAD BALANCING ============== 3207.49 LDB: Largest compute 5796 load 0.024780 is 20.7% of average load 0.119429 LDB: Average compute 0.001365 is 1.1% of average load 0.119429 LDB: TIME 3207.49 LOAD: AVG 0.119429 MAX 0.172002 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.949 MB LDB: TIME 3207.49 LOAD: AVG 0.119429 MAX 0.172002 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.059 MB LDB: TIME 3207.49 LOAD: AVG 0.119429 MAX 0.172002 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3207.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3207.5 PRESSURE: 1233000 329.055 -75.3092 -65.0634 -75.3082 -274.907 112.327 -65.0644 112.329 140.191 GPRESSURE: 1233000 330.819 -105.524 -76.2579 -64.1802 -217.999 101.021 -62.9454 150.198 181.096 PRESSAVG: 1233000 -2.09928 -12.9738 5.54253 -12.9737 -19.2035 8.36497 5.54256 8.36499 19.3906 GPRESSAVG: 1233000 -1.87499 -12.9133 5.26675 -13.0013 -19.0034 8.0029 6.05927 7.96194 19.263 TIMING: 1233000 CPU: 3205.8, 0.0025917/step Wall: 3205.8, 0.0025917/step, 6.3115 hours remaining, 205.921875 MB of memory in use. ENERGY: 1233000 650.1623 1872.7982 1817.8338 102.5886 -213009.2706 18308.1094 0.0000 0.0000 34622.0835 -155635.6948 299.7260 -190257.7783 -155536.9574 299.5029 64.7796 97.9719 562733.9661 -0.6374 -0.5385 PRESSURE: 1234000 -195.485 -184.978 16.2487 -184.978 -135.858 33.1835 16.2495 33.1849 155.095 GPRESSURE: 1234000 -132.04 -251.248 -123.599 -87.6391 -121.847 29.2636 45.2949 36.2361 174.783 PRESSAVG: 1234000 3.57119 -12.4216 29.0356 -12.4215 6.35599 3.86091 29.0356 3.86083 -7.74261 GPRESSAVG: 1234000 3.57248 -12.7724 28.8365 -12.3059 6.31765 3.82046 29.0455 4.1546 -7.80671 TIMING: 1234000 CPU: 3208.36, 0.00256555/step Wall: 3208.36, 0.00256555/step, 6.24711 hours remaining, 205.992188 MB of memory in use. ENERGY: 1234000 651.2020 1833.9521 1832.9138 120.6220 -213123.0999 18153.0611 0.0000 0.0000 34491.1622 -156040.1867 298.5926 -190531.3489 -155944.1459 298.6566 -58.7492 -26.3678 562552.1082 0.7282 0.6945 PRESSURE: 1235000 52.1303 -100.376 -107.402 -100.376 -117.847 173.264 -107.402 173.265 -307.309 GPRESSURE: 1235000 41.6258 -140.884 -196.866 -66.064 -52.3944 156.533 -77.4599 109.479 -273.394 PRESSAVG: 1235000 -7.52234 5.40368 7.91499 5.40367 -22.8677 -11.3146 7.91497 -11.3146 26.3974 GPRESSAVG: 1235000 -7.31487 5.65191 7.92268 5.25012 -22.8832 -10.9487 8.0525 -11.8262 26.5671 TIMING: 1235000 CPU: 3210.94, 0.00257868/step Wall: 3210.94, 0.00257869/step, 6.27838 hours remaining, 205.992188 MB of memory in use. ENERGY: 1235000 655.6224 1863.3437 1829.0462 114.3842 -212515.2936 17752.6257 0.0000 0.0000 34641.8711 -155658.4003 299.8973 -190300.2714 -155558.1071 298.7667 -124.3421 -94.7209 560785.2223 -1.3309 -1.2103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1235000 WRITING COORDINATES TO RESTART FILE AT STEP 1235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1236000 -114.895 84.0239 -94.7382 84.0238 -59.8099 157.591 -94.7382 157.59 -65.2857 GPRESSURE: 1236000 -116.207 9.41965 -91.0549 172.448 -3.51675 110.162 45.6691 74.4278 -39.0023 PRESSAVG: 1236000 14.7016 -2.07138 -28.3141 -2.0714 -3.27198 5.32784 -28.3141 5.3279 -14.8201 GPRESSAVG: 1236000 14.6161 -1.96236 -28.5562 -1.97358 -3.43574 4.95739 -27.9047 5.6962 -14.7078 TIMING: 1236000 CPU: 3213.53, 0.00258818/step Wall: 3213.53, 0.00258818/step, 6.30077 hours remaining, 205.992188 MB of memory in use. ENERGY: 1236000 623.4553 1885.9738 1830.3881 116.9690 -212632.9948 17955.2734 0.0000 0.0000 34518.1630 -155702.7722 298.8264 -190220.9352 -155600.8809 299.8612 -79.9967 -52.9087 561678.0217 -1.1302 -1.1758 LDB: ============= START OF LOAD BALANCING ============== 3217.55 LDB: ============== END OF LOAD BALANCING =============== 3217.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3217.55 LDB: ============= START OF LOAD BALANCING ============== 3217.81 LDB: Largest compute 5784 load 0.024823 is 20.8% of average load 0.119406 LDB: Average compute 0.001357 is 1.1% of average load 0.119406 LDB: TIME 3217.81 LOAD: AVG 0.119406 MAX 0.175067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.309 MB LDB: TIME 3217.81 LOAD: AVG 0.119406 MAX 0.175067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.312 MB LDB: TIME 3217.81 LOAD: AVG 0.119406 MAX 0.175067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.312 MB LDB: ============== END OF LOAD BALANCING =============== 3217.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3217.82 PRESSURE: 1237000 -25.8919 -21.9931 35.3919 -21.9931 -174.522 124.153 35.3921 124.153 -205.732 GPRESSURE: 1237000 20.2957 71.7681 20.9396 -136.516 -195.81 166.345 73.0495 74.2819 -129.34 PRESSAVG: 1237000 2.96219 27.3762 4.36099 27.3762 0.128833 2.53959 4.361 2.53957 9.17023 GPRESSAVG: 1237000 3.11786 27.6724 4.69612 27.0337 0.0383727 2.74584 3.73295 2.33 9.2544 TIMING: 1237000 CPU: 3216.12, 0.00258949/step Wall: 3216.12, 0.00258949/step, 6.30324 hours remaining, 204.886719 MB of memory in use. ENERGY: 1237000 634.7500 1892.7029 1833.2644 105.9737 -212597.5647 17967.1200 0.0000 0.0000 34603.5808 -155560.1729 299.5659 -190163.7537 -155460.5846 299.5589 -135.3818 -101.6181 561927.6084 4.0871 4.1369 PRESSURE: 1238000 -399.459 -10.7579 61.79 -10.7573 -82.722 -60.3922 61.7894 -60.3924 -216.148 GPRESSURE: 1238000 -344.213 -167.487 91.3066 -7.77121 -71.9728 -2.20209 11.9856 -33.5316 -176.636 PRESSAVG: 1238000 -4.47049 -19.6847 -3.39188 -19.6847 -11.1986 22.6535 -3.39187 22.6535 13.0243 GPRESSAVG: 1238000 -4.51807 -19.9448 -3.55221 -19.2832 -11.0728 23.0039 -3.43822 22.537 12.9366 TIMING: 1238000 CPU: 3218.69, 0.00257517/step Wall: 3218.69, 0.00257517/step, 6.26767 hours remaining, 204.886719 MB of memory in use. ENERGY: 1238000 590.8907 1836.7420 1862.3335 110.8411 -212236.5019 17795.1898 0.0000 0.0000 34611.1279 -155429.3770 299.6312 -190040.5049 -155328.2906 300.1005 -232.7765 -197.6073 565197.6491 -0.8816 -0.8848 PRESSURE: 1239000 57.983 4.05608 211.41 4.05515 67.3823 26.6155 211.41 26.6149 85.1044 GPRESSURE: 1239000 131.114 32.3001 227.17 22.383 93.9319 -1.5741 149.365 35.9773 86.0243 PRESSAVG: 1239000 -5.91315 14.5157 -6.45988 14.5158 7.75801 32.5605 -6.45989 32.5605 14.3343 GPRESSAVG: 1239000 -5.71835 14.5865 -6.51669 14.0892 7.78923 32.8241 -6.81826 32.6468 14.3805 TIMING: 1239000 CPU: 3221.27, 0.00257692/step Wall: 3221.27, 0.00257692/step, 6.27123 hours remaining, 204.886719 MB of memory in use. ENERGY: 1239000 644.5014 1871.8853 1835.3753 111.7271 -212644.7103 18077.6842 0.0000 0.0000 34666.2856 -155437.2514 300.1087 -190103.5370 -155346.9620 300.1750 70.1565 103.6902 561690.4080 5.3930 5.4838 PRESSURE: 1240000 -52.9891 52.7612 76.8199 52.7608 -213.028 -131.095 76.8209 -131.096 -81.9322 GPRESSURE: 1240000 36.7362 77.9203 42.6925 65.9266 -187.193 -80.0143 36.1821 -122.758 -86.9003 PRESSAVG: 1240000 0.48786 -32.7167 22.38 -32.7167 -38.5745 28.5921 22.38 28.5921 53.8945 GPRESSAVG: 1240000 0.586272 -32.5788 22.6902 -32.218 -38.6509 28.4973 22.7673 29.3947 53.8815 TIMING: 1240000 CPU: 3223.85, 0.00258202/step Wall: 3223.85, 0.00258202/step, 6.28292 hours remaining, 204.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240000 629.0346 1887.9328 1848.8475 102.2241 -212962.5113 17967.5436 0.0000 0.0000 34490.7177 -156036.2111 298.5888 -190526.9288 -155949.5971 299.5142 -115.9832 -79.1189 562074.0811 5.2693 5.2723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1240000 WRITING COORDINATES TO RESTART FILE AT STEP 1240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3227.97 LDB: ============== END OF LOAD BALANCING =============== 3227.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3227.97 LDB: ============= START OF LOAD BALANCING ============== 3228.22 LDB: Largest compute 5796 load 0.025295 is 21.2% of average load 0.119523 LDB: Average compute 0.001355 is 1.1% of average load 0.119523 LDB: TIME 3228.23 LOAD: AVG 0.119523 MAX 0.173111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.559 MB LDB: TIME 3228.23 LOAD: AVG 0.119523 MAX 0.173111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.762 MB LDB: TIME 3228.23 LOAD: AVG 0.119523 MAX 0.173111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.762 MB LDB: ============== END OF LOAD BALANCING =============== 3228.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3228.23 PRESSURE: 1241000 19.525 66.4065 125.145 66.4059 -152.475 153.254 125.144 153.256 -0.0257336 GPRESSURE: 1241000 31.8966 99.7488 83.0899 39.175 -154.152 121.146 117.044 122.437 79.278 PRESSAVG: 1241000 28.3116 -16.5367 -18.5443 -16.5366 -1.68084 10.924 -18.5443 10.9241 -22.8704 GPRESSAVG: 1241000 28.439 -16.8714 -18.4363 -16.8166 -1.81867 10.5509 -18.5095 10.5219 -22.9455 TIMING: 1241000 CPU: 3226.53, 0.00267523/step Wall: 3226.53, 0.00267523/step, 6.50898 hours remaining, 204.382812 MB of memory in use. ENERGY: 1241000 641.0717 1890.9850 1832.6830 115.6750 -213112.1588 18108.3864 0.0000 0.0000 34576.0524 -155947.3052 299.3275 -190523.3576 -155854.7564 298.2973 -44.3253 -14.3259 561570.8871 1.2534 1.2250 PRESSURE: 1242000 -26.7805 -17.0709 160.983 -17.0705 -31.2264 48.6277 160.983 48.6265 6.46334 GPRESSURE: 1242000 -7.26179 20.403 135.502 -103.953 2.02009 -13.8468 104.237 3.90304 67.2748 PRESSAVG: 1242000 -19.7532 -3.71475 6.23884 -3.71474 27.0221 36.5747 6.23883 36.5746 6.10231 GPRESSAVG: 1242000 -19.7199 -4.06847 6.20025 -4.12481 27.0601 36.9628 5.96635 36.7862 5.7972 TIMING: 1242000 CPU: 3229.11, 0.00257824/step Wall: 3229.11, 0.00257824/step, 6.27228 hours remaining, 204.382812 MB of memory in use. ENERGY: 1242000 672.2469 1879.4262 1818.4678 124.1383 -213130.2248 18164.4786 0.0000 0.0000 34586.4416 -155885.0255 299.4175 -190471.4670 -155794.0457 298.8389 -17.1812 20.6777 560809.9769 4.4571 4.3791 PRESSURE: 1243000 211.305 123.821 -95.6837 123.82 54.7126 -152.426 -95.6834 -152.425 -32.0163 GPRESSURE: 1243000 273.082 141.272 -90.7968 67.925 86.1838 -96.6694 -48.577 -191.883 -24.7644 PRESSAVG: 1243000 11.7954 -6.81103 8.53135 -6.81104 -9.06204 0.792122 8.5313 0.792133 -11.4457 GPRESSAVG: 1243000 11.5894 -6.3783 8.33107 -6.73876 -9.2381 0.613108 9.18673 0.438209 -11.0673 TIMING: 1243000 CPU: 3231.69, 0.00258276/step Wall: 3231.69, 0.00258276/step, 6.28255 hours remaining, 204.382812 MB of memory in use. ENERGY: 1243000 653.8806 1892.6646 1843.6970 103.3746 -212856.6107 18245.5117 0.0000 0.0000 34499.9551 -155617.5271 298.6688 -190117.4822 -155519.6464 299.0180 78.0003 111.5006 562091.3362 -2.9041 -2.9054 PRESSURE: 1244000 17.9052 -43.8794 29.3063 -43.8796 -19.6775 -96.391 29.3058 -96.3922 -67.7989 GPRESSURE: 1244000 35.1501 -76.3065 130.34 -70.4209 -11.3749 -76.7987 -7.0568 -79.3654 23.7729 PRESSAVG: 1244000 8.27686 32.255 7.13101 32.255 -18.3487 2.15286 7.13104 2.15287 27.183 GPRESSAVG: 1244000 8.38349 31.8634 7.54708 32.7069 -18.6415 2.13432 6.56036 2.73889 27.2183 TIMING: 1244000 CPU: 3234.26, 0.0025755/step Wall: 3234.26, 0.0025755/step, 6.2642 hours remaining, 204.382812 MB of memory in use. ENERGY: 1244000 667.0454 1899.1881 1838.6844 112.6979 -213037.1607 18267.3818 0.0000 0.0000 34361.8689 -155890.2943 297.4733 -190252.1631 -155797.3098 299.5831 -23.1904 15.8493 561133.1598 5.7037 5.6534 LDB: ============= START OF LOAD BALANCING ============== 3238.28 LDB: ============== END OF LOAD BALANCING =============== 3238.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3238.29 LDB: ============= START OF LOAD BALANCING ============== 3238.54 LDB: Largest compute 5796 load 0.026021 is 21.8% of average load 0.119499 LDB: Average compute 0.001361 is 1.1% of average load 0.119499 LDB: TIME 3238.55 LOAD: AVG 0.119499 MAX 0.173027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.852 MB LDB: TIME 3238.55 LOAD: AVG 0.119499 MAX 0.173027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 3238.55 LOAD: AVG 0.119499 MAX 0.173027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: ============== END OF LOAD BALANCING =============== 3238.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3238.55 PRESSURE: 1245000 192.66 61.7277 -35.1107 61.7288 -140.032 -41.7875 -35.111 -41.7883 93.0091 GPRESSURE: 1245000 212.997 45.781 0.161302 74.0559 -51.6809 93.6142 -64.5697 -86.3976 94.555 PRESSAVG: 1245000 -32.5155 28.1158 -19.0842 28.1159 -7.27679 32.0487 -19.0842 32.0487 39.8021 GPRESSAVG: 1245000 -32.6099 28.1676 -19.6748 28.0423 -7.03051 32.2336 -18.4307 31.4307 39.6682 TIMING: 1245000 CPU: 3236.85, 0.00258705/step Wall: 3236.85, 0.00258705/step, 6.29157 hours remaining, 206.308594 MB of memory in use. ENERGY: 1245000 628.3445 1864.0498 1850.7893 109.4089 -212936.3357 18144.7394 0.0000 0.0000 34333.2597 -156005.7441 297.2257 -190339.0038 -155915.1841 298.6287 48.5458 85.2903 561501.1280 0.0033 0.0093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1245000 WRITING COORDINATES TO RESTART FILE AT STEP 1245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1246000 230.049 -22.525 -35.4337 -22.5258 290.972 127.382 -35.4328 127.381 91.6295 GPRESSURE: 1246000 320.435 30.1168 -63.9371 -42.4868 271.517 139.132 -61.6814 78.2482 119.407 PRESSAVG: 1246000 -10.9589 12.1443 5.07829 12.1443 16.913 24.1593 5.07827 24.1593 -6.6165 GPRESSAVG: 1246000 -10.9356 12.4549 5.36074 12.5178 17.0695 23.7532 4.83694 24.3419 -6.74079 TIMING: 1246000 CPU: 3239.49, 0.00264244/step Wall: 3239.49, 0.00264244/step, 6.42553 hours remaining, 206.433594 MB of memory in use. ENERGY: 1246000 630.5293 1918.7189 1848.0062 108.1730 -213593.9254 18368.9805 0.0000 0.0000 34699.3986 -156020.1190 300.3954 -190719.5175 -155928.7935 298.9655 204.2169 237.1199 560269.0546 -0.2208 -0.2023 PRESSURE: 1247000 -362.731 70.3235 -68.4906 70.3229 -212.4 135.142 -68.4905 135.142 -191.838 GPRESSURE: 1247000 -312.86 116.478 -51.6177 61.8104 -184.805 48.9505 -65.396 81.2225 -179.251 PRESSAVG: 1247000 -25.1816 -10.3479 -31.7849 -10.3479 11.29 -9.25936 -31.7849 -9.25939 -2.12895 GPRESSAVG: 1247000 -25.1499 -10.3003 -32.3979 -10.8624 11.1879 -9.10194 -31.3823 -9.23776 -2.18456 TIMING: 1247000 CPU: 3242.07, 0.00257548/step Wall: 3242.07, 0.00257548/step, 6.26199 hours remaining, 206.433594 MB of memory in use. ENERGY: 1247000 669.9090 1902.2391 1862.7947 100.7238 -212671.3225 17878.3409 0.0000 0.0000 34537.6615 -155719.6536 298.9952 -190257.3151 -155624.0591 298.5710 -255.6566 -225.6390 563035.5713 -5.3402 -5.3822 PRESSURE: 1248000 146.821 32.7513 -133.085 32.7513 -5.42415 -127.184 -133.085 -127.184 123.115 GPRESSURE: 1248000 187.507 69.0319 -115.107 55.3063 -5.26097 -108.792 -126.774 -156.728 174.918 PRESSAVG: 1248000 43.3642 -15.448 18.2144 -15.4481 -31.2256 16.9089 18.2144 16.9088 -18.016 GPRESSAVG: 1248000 43.0178 -15.8251 18.7817 -15.2355 -31.0953 17.3013 17.3938 16.8606 -17.8908 TIMING: 1248000 CPU: 3244.65, 0.00257544/step Wall: 3244.65, 0.00257544/step, 6.26118 hours remaining, 206.433594 MB of memory in use. ENERGY: 1248000 643.0421 1888.7564 1845.4644 122.6728 -212871.4265 18330.7036 0.0000 0.0000 34443.3610 -155597.4262 298.1788 -190040.7872 -155499.3569 299.4030 88.1705 119.0549 562664.0053 -1.9591 -1.9895 LDB: ============= START OF LOAD BALANCING ============== 3248.67 LDB: ============== END OF LOAD BALANCING =============== 3248.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3248.67 LDB: ============= START OF LOAD BALANCING ============== 3248.93 LDB: Largest compute 5796 load 0.026171 is 21.9% of average load 0.119486 LDB: Average compute 0.001346 is 1.1% of average load 0.119486 LDB: TIME 3248.93 LOAD: AVG 0.119486 MAX 0.170675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.438 MB LDB: TIME 3248.93 LOAD: AVG 0.119486 MAX 0.170675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: TIME 3248.93 LOAD: AVG 0.119486 MAX 0.170675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: ============== END OF LOAD BALANCING =============== 3248.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3248.94 PRESSURE: 1249000 147.919 80.1422 -187.643 80.1438 401.547 -42.3921 -187.644 -42.3934 234.146 GPRESSURE: 1249000 232.865 65.4679 -186.097 -10.2933 407.923 -19.9747 -103.849 -31.3859 247.49 PRESSAVG: 1249000 30.1387 -5.32202 -26.2969 -5.32203 5.75413 6.47519 -26.2969 6.47516 -40.7474 GPRESSAVG: 1249000 30.0829 -4.96002 -26.3531 -5.42848 5.49194 6.01143 -26.1776 6.78374 -40.8182 TIMING: 1249000 CPU: 3247.23, 0.00258287/step Wall: 3247.23, 0.00258287/step, 6.27852 hours remaining, 204.949219 MB of memory in use. ENERGY: 1249000 638.6729 1857.5345 1809.5577 107.1337 -213104.2899 18424.1847 0.0000 0.0000 34710.1082 -155557.0982 300.4881 -190267.2064 -155462.9198 300.4730 261.2037 296.0929 560310.4990 -1.6182 -1.7478 PRESSURE: 1250000 27.9875 32.0659 20.5236 32.0651 1.7212 -36.8309 20.5254 -36.8298 -182.741 GPRESSURE: 1250000 66.5679 25.2205 9.52837 38.5528 38.7547 6.94705 29.9417 -90.2189 -143.467 PRESSAVG: 1250000 5.04181 37.6019 0.315572 37.6019 22.5501 -6.74883 0.315594 -6.7488 -3.37972 GPRESSAVG: 1250000 5.11072 37.3157 -0.0913214 37.461 22.7392 -6.774 0.0890848 -7.42067 -3.39632 TIMING: 1250000 CPU: 3249.8, 0.00256844/step Wall: 3249.8, 0.00256844/step, 6.24274 hours remaining, 205.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250000 632.2706 1886.8258 1858.9335 104.6042 -212434.4399 17790.9813 0.0000 0.0000 34393.7343 -155767.0902 297.7492 -190160.8245 -155680.8964 299.3897 -51.0107 -12.7149 561920.2319 8.0707 8.1512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1250000 WRITING COORDINATES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1251000 -125.863 -9.84862 -53.138 -9.84758 139.764 -8.75386 -53.1379 -8.75501 -82.2346 GPRESSURE: 1251000 -90.4775 -13.6193 -85.4095 22.3967 176.157 -57.0118 -45.5897 -46.1024 -67.5281 PRESSAVG: 1251000 -8.67674 -6.38758 11.5393 -6.38756 13.0336 20.0684 11.5393 20.0684 9.32653 GPRESSAVG: 1251000 -8.405 -6.46734 11.7195 -6.52497 13.0299 20.185 11.7405 20.349 9.33337 TIMING: 1251000 CPU: 3252.39, 0.00259094/step Wall: 3252.39, 0.00259094/step, 6.29671 hours remaining, 205.152344 MB of memory in use. ENERGY: 1251000 621.4894 1855.8508 1843.8494 113.9874 -212620.0693 17974.8532 0.0000 0.0000 34595.8336 -155614.2055 299.4988 -190210.0391 -155515.3689 299.5647 -22.7780 6.0505 562270.7098 4.5611 4.6528 PRESSURE: 1252000 136.291 121.635 -126.099 121.634 139.656 -124.701 -126.1 -124.701 80.9274 GPRESSURE: 1252000 225.129 97.8985 -105.523 133.584 103.695 -121.085 -99.676 -100.733 128.724 PRESSAVG: 1252000 11.9899 37.7818 -14.4538 37.7818 -35.8948 -3.30281 -14.4538 -3.30279 18.8685 GPRESSAVG: 1252000 12.0395 38.2143 -14.9337 37.661 -36.0587 -3.47547 -13.9716 -3.08876 18.9794 TIMING: 1252000 CPU: 3254.96, 0.00257491/step Wall: 3254.96, 0.00257491/step, 6.25703 hours remaining, 205.152344 MB of memory in use. ENERGY: 1252000 612.7580 1855.5953 1847.0607 100.6274 -212998.6909 18275.2785 0.0000 0.0000 34653.7025 -155653.6686 299.9998 -190307.3711 -155552.1421 299.7688 118.9581 152.5159 562200.3264 -1.6788 -1.6799 LDB: ============= START OF LOAD BALANCING ============== 3258.98 LDB: ============== END OF LOAD BALANCING =============== 3258.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3258.98 LDB: ============= START OF LOAD BALANCING ============== 3259.24 LDB: Largest compute 5796 load 0.026581 is 22.2% of average load 0.119584 LDB: Average compute 0.001352 is 1.1% of average load 0.119584 LDB: TIME 3259.25 LOAD: AVG 0.119584 MAX 0.172151 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.602 MB LDB: TIME 3259.25 LOAD: AVG 0.119584 MAX 0.172151 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.676 MB LDB: TIME 3259.25 LOAD: AVG 0.119584 MAX 0.172151 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3259.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3259.25 PRESSURE: 1253000 118.467 -56.4471 -127.525 -56.4459 -15.8829 13.6773 -127.526 13.6777 114.455 GPRESSURE: 1253000 114.85 -46.9033 -133.545 -82.4452 23.8008 7.33965 -114.722 -8.31361 192.092 PRESSAVG: 1253000 -11.2389 -10.9765 -8.22641 -10.9765 18.6673 14.2137 -8.22643 14.2138 1.86263 GPRESSAVG: 1253000 -11.6039 -10.978 -8.16021 -10.6445 19.0333 14.199 -8.69788 14.1662 1.80344 TIMING: 1253000 CPU: 3257.55, 0.00259222/step Wall: 3257.55, 0.00259222/step, 6.29837 hours remaining, 204.769531 MB of memory in use. ENERGY: 1253000 656.5455 1877.3820 1834.7662 112.1859 -212996.3161 18272.1747 0.0000 0.0000 34489.8168 -155753.4450 298.5810 -190243.2618 -155660.1932 299.4654 72.3462 110.2476 561454.5536 3.0970 3.0776 PRESSURE: 1254000 -140.142 -50.2522 246.155 -50.2521 7.57667 -129.265 246.155 -129.265 -3.2579 GPRESSURE: 1254000 -20.3563 -44.3378 295.595 62.2627 -11.4196 -98.3669 226.59 -147.561 0.945259 PRESSAVG: 1254000 -5.22263 -36.5222 45.7332 -36.5221 13.0217 -2.87171 45.7332 -2.87164 -11.9217 GPRESSAVG: 1254000 -5.45349 -36.5629 46.0374 -36.6268 12.7388 -2.70025 44.739 -2.69235 -11.6561 TIMING: 1254000 CPU: 3260.13, 0.00257458/step Wall: 3260.13, 0.00257458/step, 6.2548 hours remaining, 204.769531 MB of memory in use. ENERGY: 1254000 630.4630 1906.1813 1846.6823 112.5518 -213256.6648 18300.8371 0.0000 0.0000 34644.1316 -155815.8178 299.9169 -190459.9493 -155720.0102 298.8158 -45.2745 -10.2769 563818.7212 -1.3742 -1.4569 PRESSURE: 1255000 -509.306 -71.2514 78.1772 -71.2512 -141.078 98.4972 78.1771 98.4971 -114.45 GPRESSURE: 1255000 -452.006 -36.2993 120.017 -17.6567 -105.273 21.8936 62.8687 33.2115 -105.768 PRESSAVG: 1255000 16.9405 -4.23549 -18.9834 -4.2355 1.46581 19.8303 -18.9834 19.8303 -20.5187 GPRESSAVG: 1255000 17.2029 -4.16225 -19.678 -4.32888 1.45793 19.6796 -17.8216 19.5744 -20.7427 TIMING: 1255000 CPU: 3262.7, 0.0025713/step Wall: 3262.7, 0.0025713/step, 6.24611 hours remaining, 204.769531 MB of memory in use. ENERGY: 1255000 617.4046 1908.8118 1846.4567 115.0949 -212447.5759 17658.6797 0.0000 0.0000 34792.3091 -155508.8190 301.1997 -190301.1282 -155412.5531 299.1625 -254.9446 -221.0155 562318.3392 -0.7042 -0.6940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1255000 WRITING COORDINATES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1256000 -213.827 17.5273 -4.19854 17.526 -30.5185 -3.97961 -4.19851 -3.97993 -227.983 GPRESSURE: 1256000 -105.805 -12.6294 69.6713 3.87987 -83.4892 13.3837 -47.6406 -5.0414 -195.566 PRESSAVG: 1256000 -9.49597 3.18004 7.64242 3.18003 11.5689 -17.026 7.64242 -17.0259 5.4998 GPRESSAVG: 1256000 -9.15984 2.89296 8.08829 3.17597 11.3713 -16.9868 6.99692 -16.9737 5.56445 TIMING: 1256000 CPU: 3265.97, 0.00327327/step Wall: 3265.97, 0.00327327/step, 7.95042 hours remaining, 204.894531 MB of memory in use. ENERGY: 1256000 654.7746 1871.7386 1852.0067 113.4725 -212759.0790 18186.8265 0.0000 0.0000 34787.8559 -155292.4042 301.1611 -190080.2601 -155203.2441 300.3224 -157.4429 -128.2865 564021.9974 2.5242 2.5920 LDB: ============= START OF LOAD BALANCING ============== 3270 LDB: ============== END OF LOAD BALANCING =============== 3270 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3270 LDB: ============= START OF LOAD BALANCING ============== 3270.26 LDB: Largest compute 5785 load 0.025082 is 21.0% of average load 0.119566 LDB: Average compute 0.001344 is 1.1% of average load 0.119566 LDB: TIME 3270.26 LOAD: AVG 0.119566 MAX 0.171329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.703 MB LDB: TIME 3270.26 LOAD: AVG 0.119566 MAX 0.171329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.906 MB LDB: TIME 3270.26 LOAD: AVG 0.119566 MAX 0.171329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.906 MB LDB: ============== END OF LOAD BALANCING =============== 3270.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3270.27 PRESSURE: 1257000 -92.9587 -92.0735 -79.8799 -92.0734 -0.27887 -158.666 -79.8803 -158.666 -311.435 GPRESSURE: 1257000 -73.981 -137.919 -40.9597 -62.4632 52.388 -87.3789 -66.5691 -140.861 -280.454 PRESSAVG: 1257000 -0.808045 1.04309 8.28529 1.04307 1.45433 -2.75389 8.28528 -2.7539 -2.36057 GPRESSAVG: 1257000 -1.33476 0.52732 8.36711 1.34877 1.77658 -2.43316 8.48706 -2.74512 -2.10007 TIMING: 1257000 CPU: 3268.57, 0.00259256/step Wall: 3268.57, 0.00259256/step, 6.29633 hours remaining, 205.027344 MB of memory in use. ENERGY: 1257000 648.6257 1857.4474 1841.3026 115.6883 -212684.3764 17986.7248 0.0000 0.0000 34895.0698 -155339.5177 302.0893 -190234.5876 -155240.5852 300.9959 -134.8907 -100.6825 560846.8556 -0.5714 -0.5528 PRESSURE: 1258000 -167.461 -44.3678 -95.5396 -44.3675 -497.657 95.2524 -95.5393 95.2508 -66.8615 GPRESSURE: 1258000 -108.14 -74.7619 -255.133 -22.7389 -455.629 109.645 -72.0906 79.7817 -68.8495 PRESSAVG: 1258000 -20.1197 5.81447 5.98793 5.81442 29.286 8.738 5.98786 8.73794 12.0637 GPRESSAVG: 1258000 -20.0068 5.93159 5.80572 5.60481 29.1802 8.3569 5.91756 8.76526 11.8848 TIMING: 1258000 CPU: 3271.15, 0.00258255/step Wall: 3271.15, 0.00258255/step, 6.2713 hours remaining, 205.027344 MB of memory in use. ENERGY: 1258000 681.3126 1824.8869 1841.8675 116.3518 -212266.7346 17883.0988 0.0000 0.0000 34319.4424 -155599.7747 297.1060 -189919.2171 -155504.9250 299.7614 -243.9932 -210.8730 563775.5873 7.0767 7.0194 PRESSURE: 1259000 -385.253 46.6433 10.688 46.6439 -128.071 -168.084 10.6879 -168.086 80.2133 GPRESSURE: 1259000 -313.327 -10.3926 -3.88462 81.6053 -86.5885 -69.2602 -5.77941 -211.115 66.2367 PRESSAVG: 1259000 -9.31475 -15.7947 -1.92353 -15.7947 0.671871 -14.1843 -1.92354 -14.1843 23.2117 GPRESSAVG: 1259000 -9.27109 -15.522 -1.60639 -15.9489 0.663146 -14.32 -1.77527 -13.9263 23.2212 TIMING: 1259000 CPU: 3273.74, 0.0025914/step Wall: 3273.74, 0.0025914/step, 6.29206 hours remaining, 205.027344 MB of memory in use. ENERGY: 1259000 624.1915 1880.7115 1823.6457 91.1004 -212710.3116 17871.0479 0.0000 0.0000 34578.2122 -155841.4023 299.3462 -190419.6146 -155744.7122 299.7143 -144.3704 -111.2261 563543.5905 4.8563 4.8711 PRESSURE: 1260000 -106.491 67.9984 -24.8767 67.9985 -171.736 -202.134 -24.8763 -202.134 -55.8038 GPRESSURE: 1260000 -81.9285 -20.2833 -15.6408 123.602 -157.332 -181.978 -14.5525 -180.053 -2.3026 PRESSAVG: 1260000 -23.1479 -12.0121 -4.86476 -12.0121 17.5464 -8.17772 -4.86476 -8.1778 7.12105 GPRESSAVG: 1260000 -23.1246 -11.9381 -5.05377 -12.2432 17.6359 -7.89804 -4.8553 -8.53046 7.20533 TIMING: 1260000 CPU: 3276.32, 0.00258466/step Wall: 3276.32, 0.00258466/step, 6.27499 hours remaining, 205.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260000 633.9136 1861.7867 1857.4890 107.1354 -213097.1554 18095.2528 0.0000 0.0000 34342.2487 -156199.3292 297.3035 -190541.5779 -156107.8875 298.5523 -111.3434 -80.5209 561633.6418 0.5065 0.5722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1260000 WRITING COORDINATES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3280.4 LDB: ============== END OF LOAD BALANCING =============== 3280.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3280.4 LDB: ============= START OF LOAD BALANCING ============== 3280.66 LDB: Largest compute 5796 load 0.025625 is 21.4% of average load 0.119468 LDB: Average compute 0.001349 is 1.1% of average load 0.119468 LDB: TIME 3280.66 LOAD: AVG 0.119468 MAX 0.172243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 3280.66 LOAD: AVG 0.119468 MAX 0.172243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.461 MB LDB: TIME 3280.66 LOAD: AVG 0.119468 MAX 0.172243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.461 MB LDB: ============== END OF LOAD BALANCING =============== 3280.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3280.67 PRESSURE: 1261000 -161.257 -57.1382 87.1688 -57.14 -132.647 -125.633 87.169 -125.632 -52.3467 GPRESSURE: 1261000 -120.919 -70.1674 66.3417 -78.6503 -109.086 -178.545 14.8796 -64.1945 -9.31137 PRESSAVG: 1261000 1.50359 -25.9553 -3.94372 -25.9553 0.315789 19.3043 -3.9437 19.3044 -18.0203 GPRESSAVG: 1261000 1.64214 -26.4838 -4.11917 -25.4922 0.336031 19.4535 -3.80008 19.5296 -18.0157 TIMING: 1261000 CPU: 3278.98, 0.002652/step Wall: 3278.98, 0.002652/step, 6.43773 hours remaining, 204.894531 MB of memory in use. ENERGY: 1261000 642.2252 1897.3818 1848.5321 103.3002 -212998.6884 18072.2519 0.0000 0.0000 34238.1224 -156196.8748 296.4021 -190434.9972 -156101.2219 298.0554 -115.4169 -79.7721 562198.2827 -5.4003 -5.3458 PRESSURE: 1262000 -16.7127 10.9733 -112.07 10.9735 -26.5919 -2.95771 -112.069 -2.95788 -89.3031 GPRESSURE: 1262000 39.9193 53.794 -113.423 37.0866 10.8169 -37.2678 -127.945 -22.024 -82.7306 PRESSAVG: 1262000 25.064 -6.69475 -31.0147 -6.69474 -4.99155 21.596 -31.0147 21.5961 -23.5935 GPRESSAVG: 1262000 24.8423 -6.98858 -30.6235 -6.76064 -5.0155 21.2374 -31.0644 21.7708 -23.5821 TIMING: 1262000 CPU: 3281.55, 0.00257608/step Wall: 3281.55, 0.00257608/step, 6.25272 hours remaining, 205.097656 MB of memory in use. ENERGY: 1262000 638.2269 1900.1798 1845.1477 123.5913 -213055.5645 18320.8284 0.0000 0.0000 34468.7350 -155758.8555 298.3985 -190227.5904 -155662.2822 298.8503 -44.2026 -10.6648 563938.2824 -1.1737 -1.2518 PRESSURE: 1263000 -135.727 120.082 -59.3675 120.081 -24.0251 -2.98314 -59.3671 -2.9836 -213.435 GPRESSURE: 1263000 -69.9491 179.795 -157.175 55.5122 -36.3675 57.7206 60.841 -31.4304 -166.256 PRESSAVG: 1263000 48.211 -9.84655 12.787 -9.84652 -15.3931 13.0246 12.787 13.0246 -28.4853 GPRESSAVG: 1263000 48.2154 -9.35808 12.4786 -9.78442 -15.3581 13.2406 13.0276 12.6779 -28.6251 TIMING: 1263000 CPU: 3284.12, 0.00257181/step Wall: 3284.12, 0.00257181/step, 6.24164 hours remaining, 205.097656 MB of memory in use. ENERGY: 1263000 635.3226 1841.0923 1837.6590 99.9879 -212782.2043 18019.4704 0.0000 0.0000 34516.0223 -155832.6498 298.8079 -190348.6721 -155739.7294 299.1981 -124.3957 -90.8576 563760.7339 1.4442 1.4107 PRESSURE: 1264000 42.8017 -3.08207 177.596 -3.08114 116.368 -110.086 177.596 -110.086 198.801 GPRESSURE: 1264000 87.1197 -35.7921 162.186 2.35136 143.785 -220.494 165.02 -58.3118 225.047 PRESSAVG: 1264000 4.41471 9.71319 20.3607 9.71319 7.68502 15.3772 20.3606 15.3773 -10.5662 GPRESSAVG: 1264000 4.80077 9.4455 20.9087 9.12553 7.02108 15.1895 19.7936 15.6539 -10.4399 TIMING: 1264000 CPU: 3286.69, 0.00256798/step Wall: 3286.69, 0.00256798/step, 6.23163 hours remaining, 205.097656 MB of memory in use. ENERGY: 1264000 616.7972 1899.3200 1815.8831 108.4561 -213130.7977 18472.7927 0.0000 0.0000 34814.3654 -155403.1831 301.3906 -190217.5485 -155309.5783 299.6145 119.3237 151.9836 561334.4653 0.5112 0.4606 LDB: ============= START OF LOAD BALANCING ============== 3290.72 LDB: ============== END OF LOAD BALANCING =============== 3290.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3290.72 LDB: ============= START OF LOAD BALANCING ============== 3290.98 LDB: Largest compute 5796 load 0.024682 is 20.7% of average load 0.119505 LDB: Average compute 0.001360 is 1.1% of average load 0.119505 LDB: TIME 3290.98 LOAD: AVG 0.119505 MAX 0.170341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 3290.98 LOAD: AVG 0.119505 MAX 0.170341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: TIME 3290.98 LOAD: AVG 0.119505 MAX 0.170341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: ============== END OF LOAD BALANCING =============== 3290.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3290.99 PRESSURE: 1265000 -111.287 195.935 -26.0061 195.936 53.5329 67.9118 -26.0064 67.9117 -235.433 GPRESSURE: 1265000 -64.2967 192.436 1.03453 175.785 48.6406 113.274 58.3542 -27.637 -184.522 PRESSAVG: 1265000 28.8793 -23.5897 -11.1721 -23.5897 -6.19673 -0.811223 -11.172 -0.811199 -25.3297 GPRESSAVG: 1265000 28.7116 -23.8145 -11.1301 -23.2326 -5.78176 -0.539342 -10.7058 -1.2709 -25.4902 TIMING: 1265000 CPU: 3289.29, 0.00259245/step Wall: 3289.29, 0.00259245/step, 6.2903 hours remaining, 205.539062 MB of memory in use. ENERGY: 1265000 601.4703 1920.4000 1799.0345 107.6692 -212753.8100 18057.2283 0.0000 0.0000 34471.3365 -155796.6713 298.4210 -190268.0077 -155706.4465 299.7045 -97.7292 -66.7260 562618.8326 -0.8824 -0.8535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1265000 WRITING COORDINATES TO RESTART FILE AT STEP 1265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1266000 -165.723 -56.6821 67.5314 -56.6821 -207.612 -65.2994 67.5309 -65.2986 -84.9128 GPRESSURE: 1266000 -135.812 -76.4191 38.079 27.1924 -136.086 -24.0704 112.361 -109.023 -82.481 PRESSAVG: 1266000 -31.866 32.2268 22.9353 32.2269 35.1595 -0.598536 22.9354 -0.59849 0.65646 GPRESSAVG: 1266000 -31.9991 31.9204 22.7828 32.5953 35.3728 -0.305334 22.7302 -0.65495 0.852767 TIMING: 1266000 CPU: 3291.89, 0.00260482/step Wall: 3291.89, 0.00260482/step, 6.31959 hours remaining, 205.539062 MB of memory in use. ENERGY: 1266000 641.1395 1873.0102 1848.0882 105.7911 -212563.0521 17982.6600 0.0000 0.0000 34473.8664 -155638.4967 298.4429 -190112.3631 -155539.3784 298.8690 -152.7491 -118.1265 563344.5614 1.3167 1.4088 PRESSURE: 1267000 146.97 161.647 176.275 161.647 -43.6122 7.00075 176.275 6.99973 -32.3161 GPRESSURE: 1267000 153.725 82.4748 235.303 160.047 -19.512 30.5066 80.389 90.2355 35.0477 PRESSAVG: 1267000 -16.0398 -18.2674 3.61897 -18.2674 -21.4291 -20.9249 3.61896 -20.925 34.2889 GPRESSAVG: 1267000 -15.8483 -17.7156 3.56814 -18.5613 -21.3248 -21.3709 3.95284 -20.5915 34.191 TIMING: 1267000 CPU: 3294.46, 0.00257032/step Wall: 3294.46, 0.00257032/step, 6.23516 hours remaining, 205.539062 MB of memory in use. ENERGY: 1267000 650.2069 1830.7336 1823.3097 103.9270 -212783.3902 18087.0064 0.0000 0.0000 34547.4824 -155740.7241 299.0802 -190288.2065 -155643.4834 299.7587 23.6805 56.4204 562719.6952 -1.0600 -0.9940 PRESSURE: 1268000 155.007 90.3631 10.4954 90.3643 322.693 79.5331 10.4947 79.5349 -0.158237 GPRESSURE: 1268000 186.007 92.8519 28.7586 114.559 313.673 14.5527 -5.00273 52.7517 68.4427 PRESSAVG: 1268000 -58.8281 36.1887 -1.45691 36.1887 -5.63601 -9.54877 -1.45694 -9.54876 57.9059 GPRESSAVG: 1268000 -58.7864 36.4984 -1.2881 35.6271 -5.96768 -9.59019 -1.14061 -9.33578 58.0329 TIMING: 1268000 CPU: 3297.05, 0.00258508/step Wall: 3297.05, 0.00258508/step, 6.27025 hours remaining, 205.539062 MB of memory in use. ENERGY: 1268000 603.4014 1916.6226 1831.9929 104.7301 -213378.8646 18538.0446 0.0000 0.0000 34560.7838 -155823.2893 299.1954 -190384.0730 -155731.0752 299.1115 159.1806 189.3743 561567.1175 -2.1861 -2.2404 LDB: ============= START OF LOAD BALANCING ============== 3301.07 LDB: ============== END OF LOAD BALANCING =============== 3301.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3301.08 LDB: ============= START OF LOAD BALANCING ============== 3301.34 LDB: Largest compute 5796 load 0.026357 is 22.1% of average load 0.119528 LDB: Average compute 0.001365 is 1.1% of average load 0.119528 LDB: TIME 3301.34 LOAD: AVG 0.119528 MAX 0.172283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.539 MB LDB: TIME 3301.34 LOAD: AVG 0.119528 MAX 0.172283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: TIME 3301.34 LOAD: AVG 0.119528 MAX 0.172283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: ============== END OF LOAD BALANCING =============== 3301.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3301.35 PRESSURE: 1269000 -243.02 48.9862 -55.3898 48.987 103.257 -127.523 -55.3902 -127.523 -240.932 GPRESSURE: 1269000 -190.897 113.337 -61.5041 2.52368 64.3323 -121.939 -120.208 -115.662 -152.519 PRESSAVG: 1269000 -0.452261 -7.2153 9.79629 -7.21532 19.503 -21.3024 9.79633 -21.3024 -13.6327 GPRESSAVG: 1269000 -0.486684 -7.66878 9.9929 -6.83508 19.4493 -21.6983 9.44394 -21.6142 -13.5735 TIMING: 1269000 CPU: 3299.66, 0.00261446/step Wall: 3299.66, 0.00261446/step, 6.34078 hours remaining, 204.824219 MB of memory in use. ENERGY: 1269000 630.5411 1870.6904 1822.8410 123.2018 -212679.7464 18064.2828 0.0000 0.0000 34770.5790 -155397.6103 301.0116 -190168.1893 -155297.6439 299.8245 -126.8986 -93.0279 564198.3819 1.8060 1.7964 PRESSURE: 1270000 248.721 -217.282 -145.565 -217.282 -218.926 -145.885 -145.563 -145.885 66.0219 GPRESSURE: 1270000 268.698 -123.547 -120.897 -222.581 -162.324 -241.371 -190.989 -153.836 88.1872 PRESSAVG: 1270000 -17.0792 -18.5414 10.342 -18.5414 31.728 -29.1621 10.342 -29.1621 3.97119 GPRESSAVG: 1270000 -16.8928 -18.2636 10.2789 -18.6899 31.6476 -29.2759 10.5892 -28.9965 3.68162 TIMING: 1270000 CPU: 3302.24, 0.00258166/step Wall: 3302.24, 0.00258166/step, 6.26053 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270000 646.5949 1829.6341 1824.5059 103.7624 -212878.4745 18295.5645 0.0000 0.0000 34585.3294 -155593.0833 299.4079 -190178.4127 -155497.1540 299.8413 31.9390 64.8536 563748.2577 6.2066 6.1455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1270000 WRITING COORDINATES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1271000 250.085 28.3507 -72.6892 28.3501 160.439 60.3453 -72.6901 60.3453 71.5795 GPRESSURE: 1271000 278.887 33.775 7.00037 -1.145 178.302 44.7061 -125.366 119.666 127.261 PRESSAVG: 1271000 -15.5429 -21.7987 21.2988 -21.7987 23.0788 20.6362 21.2989 20.6362 7.1826 GPRESSAVG: 1271000 -15.6354 -21.8047 21.0976 -21.9712 23.0108 20.8503 21.3794 20.7933 7.33784 TIMING: 1271000 CPU: 3304.88, 0.00263373/step Wall: 3304.88, 0.00263373/step, 6.38607 hours remaining, 205.074219 MB of memory in use. ENERGY: 1271000 656.3166 1891.2125 1827.0209 118.1845 -213305.3587 18645.8106 0.0000 0.0000 34662.3420 -155504.4716 300.0746 -190166.8136 -155411.9284 299.1969 160.7013 194.8165 561545.0838 4.9061 4.9044 PRESSURE: 1272000 -270.623 -125.714 -142.646 -125.715 -219.897 -59.675 -142.646 -59.6743 -43.5335 GPRESSURE: 1272000 -265.654 -148.206 -130.48 -74.4381 -177.722 71.847 -152.436 -105.627 4.48684 PRESSAVG: 1272000 -21.3087 -12.7563 -8.94745 -12.7563 -12.573 34.839 -8.94745 34.839 36.7969 GPRESSAVG: 1272000 -21.3922 -12.639 -8.95779 -12.5859 -12.4717 34.7174 -9.05211 34.8268 36.8914 TIMING: 1272000 CPU: 3307.45, 0.00257146/step Wall: 3307.45, 0.00257146/step, 6.23437 hours remaining, 205.277344 MB of memory in use. ENERGY: 1272000 638.5670 1873.0743 1839.9265 104.0011 -212709.6136 17935.9511 0.0000 0.0000 34518.0496 -155800.0441 298.8254 -190318.0937 -155703.5030 299.1195 -178.0178 -146.2962 562453.7692 0.9717 1.0092 LDB: ============= START OF LOAD BALANCING ============== 3311.47 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3311.47 LDB: =============== DONE WITH MIGRATION ================ 3311.47 LDB: ============= START OF LOAD BALANCING ============== 3311.73 LDB: Largest compute 5784 load 0.026666 is 22.3% of average load 0.119391 LDB: Average compute 0.001365 is 1.1% of average load 0.119391 LDB: TIME 3311.73 LOAD: AVG 0.119391 MAX 0.17187 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.723 MB LDB: TIME 3311.73 LOAD: AVG 0.119391 MAX 0.17187 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: TIME 3311.73 LOAD: AVG 0.119391 MAX 0.17187 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: ============== END OF LOAD BALANCING =============== 3311.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3311.74 PRESSURE: 1273000 -72.3548 -49.547 -55.1073 -49.5468 61.9535 131.619 -55.1075 131.618 -182.492 GPRESSURE: 1273000 -36.1984 -24.462 -83.8946 -71.9178 82.2544 92.8566 -42.7453 78.8223 -137.408 PRESSAVG: 1273000 -1.13046 -9.53333 7.02815 -9.53328 29.0894 34.7182 7.02816 34.7182 -25.9086 GPRESSAVG: 1273000 -1.19551 -9.79723 7.1145 -8.88327 28.9997 34.9077 7.14396 34.6465 -25.9382 TIMING: 1273000 CPU: 3310.04, 0.00259247/step Wall: 3310.04, 0.00259246/step, 6.28457 hours remaining, 205.656250 MB of memory in use. ENERGY: 1273000 645.4403 1855.2692 1837.1407 116.6462 -213210.3708 18243.0226 0.0000 0.0000 34697.1424 -155815.7093 300.3758 -190512.8518 -155718.4721 298.9389 -64.2978 -30.4508 562932.6485 0.6834 0.6220 PRESSURE: 1274000 265.529 30.6337 -45.0762 30.6341 341.731 -147.095 -45.0754 -147.095 497.154 GPRESSURE: 1274000 233.189 110.411 -78.2282 11.1198 370.162 -204.736 17.7784 -120.626 599.574 PRESSAVG: 1274000 -1.5873 15.8776 42.0924 15.8776 10.7428 23.4755 42.0924 23.4755 -17.6627 GPRESSAVG: 1274000 -1.29066 15.5053 41.9209 15.7353 10.8103 23.7226 42.0615 23.2017 -18.0149 TIMING: 1274000 CPU: 3312.62, 0.00257661/step Wall: 3312.62, 0.00257661/step, 6.24541 hours remaining, 205.859375 MB of memory in use. ENERGY: 1274000 644.3493 1850.4755 1824.9721 112.7289 -213803.7558 18765.8273 0.0000 0.0000 34981.9396 -155623.4631 302.8413 -190605.4027 -155522.9537 298.9393 368.1381 400.9751 560280.8723 -2.8357 -2.8318 PRESSURE: 1275000 80.0491 -31.6805 83.6696 -31.6802 -0.76602 -29.1155 83.6701 -29.1141 44.778 GPRESSURE: 1275000 101.703 -54.0474 96.8653 -17.3743 23.1245 -12.3966 82.7287 -56.4713 87.4999 PRESSAVG: 1275000 22.782 -11.4689 1.63023 -11.4689 -15.9121 -2.28488 1.63025 -2.28483 -27.6179 GPRESSAVG: 1275000 22.6967 -11.4057 1.9734 -11.6052 -16.1818 -2.54085 1.08304 -2.27229 -27.2824 TIMING: 1275000 CPU: 3315.19, 0.00257906/step Wall: 3315.19, 0.00257906/step, 6.25064 hours remaining, 205.859375 MB of memory in use. ENERGY: 1275000 631.0774 1878.8729 1852.0361 107.1449 -213145.0045 18479.1503 0.0000 0.0000 34534.3165 -155662.4064 298.9662 -190196.7228 -155572.3239 299.3879 41.3537 70.7759 563175.6946 -6.9160 -6.9225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1275000 WRITING COORDINATES TO RESTART FILE AT STEP 1275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1276000 43.7103 26.7022 117.634 26.7021 -121.615 -30.2852 117.634 -30.2849 -72.3971 GPRESSURE: 1276000 9.77284 91.1155 196.759 62.2139 -13.0664 -43.1472 104.653 -96.8389 -35.0948 PRESSAVG: 1276000 -15.1849 -31.6652 -20.2288 -31.6652 -6.83027 -26.4622 -20.2288 -26.4622 41.7622 GPRESSAVG: 1276000 -15.3976 -31.3287 -21.0445 -31.7652 -6.57869 -26.4477 -19.7319 -25.7247 41.7399 TIMING: 1276000 CPU: 3317.83, 0.00263745/step Wall: 3317.83, 0.00263745/step, 6.39143 hours remaining, 205.859375 MB of memory in use. ENERGY: 1276000 651.2341 1865.9845 1831.1722 118.6263 -212987.7939 18193.4703 0.0000 0.0000 34657.6289 -155669.6777 300.0338 -190327.3066 -155576.4513 299.7325 -50.1005 -12.7961 561185.1176 6.5823 6.5879 LDB: ============= START OF LOAD BALANCING ============== 3321.87 LDB: ============== END OF LOAD BALANCING =============== 3321.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3321.87 LDB: ============= START OF LOAD BALANCING ============== 3322.13 LDB: Largest compute 5784 load 0.026326 is 22.0% of average load 0.119454 LDB: Average compute 0.001364 is 1.1% of average load 0.119454 LDB: TIME 3322.13 LOAD: AVG 0.119454 MAX 0.173108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.008 MB LDB: TIME 3322.13 LOAD: AVG 0.119454 MAX 0.173108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.086 MB LDB: TIME 3322.13 LOAD: AVG 0.119454 MAX 0.173108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.086 MB LDB: ============== END OF LOAD BALANCING =============== 3322.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3322.14 PRESSURE: 1277000 -347.17 -73.1901 -38.1467 -73.1917 -212.165 78.2511 -38.1456 78.2503 -334.188 GPRESSURE: 1277000 -273.75 -135.951 -50.8138 -68.376 -179.898 51.4404 -78.0689 154.487 -336.51 PRESSAVG: 1277000 -21.5237 7.10476 1.64161 7.10482 -2.00077 -11.5655 1.64163 -11.5655 19.7836 GPRESSAVG: 1277000 -21.4451 7.00239 1.93208 6.93804 -1.75546 -11.1347 1.89508 -12.4076 19.5676 TIMING: 1277000 CPU: 3320.44, 0.0026034/step Wall: 3320.44, 0.0026034/step, 6.30818 hours remaining, 203.679688 MB of memory in use. ENERGY: 1277000 636.8575 1901.6621 1816.9591 102.4151 -212671.5297 17852.6541 0.0000 0.0000 34489.4631 -155871.5188 298.5779 -190360.9819 -155783.4922 299.2048 -297.8409 -263.3860 562965.8756 -1.2469 -1.2110 PRESSURE: 1278000 -271.874 -105.929 65.781 -105.929 -148.153 -18.4751 65.7818 -18.4768 51.1864 GPRESSURE: 1278000 -244.757 -95.7242 121.293 -174.425 -117.296 -5.28367 -62.0991 -56.9878 83.3644 PRESSAVG: 1278000 -48.1488 12.7015 8.24863 12.7015 22.1264 23.363 8.24866 23.3629 0.66953 GPRESSAVG: 1278000 -48.1031 12.8315 8.09179 12.8993 21.6306 23.2444 8.21218 23.712 0.823865 TIMING: 1278000 CPU: 3323.01, 0.00257702/step Wall: 3323.01, 0.00257702/step, 6.24354 hours remaining, 203.679688 MB of memory in use. ENERGY: 1278000 616.2314 1893.8426 1788.3806 109.4239 -212993.4520 18077.0565 0.0000 0.0000 34441.3934 -156067.1236 298.1618 -190508.5170 -155969.2764 298.6328 -122.9468 -92.8962 563549.6827 -8.4510 -8.5496 PRESSURE: 1279000 75.6661 -31.7707 107.601 -31.7697 -26.0812 22.6964 107.601 22.6947 29.2811 GPRESSURE: 1279000 52.639 64.95 2.48039 -123.991 46.1769 19.0275 137.711 -19.1869 97.8587 PRESSAVG: 1279000 3.58103 -12.3698 -26.0527 -12.3698 -21.4849 -27.213 -26.0527 -27.213 36.4491 GPRESSAVG: 1279000 3.8106 -12.695 -25.8933 -12.6871 -21.3326 -27.6303 -25.8339 -27.383 36.1693 TIMING: 1279000 CPU: 3325.59, 0.00257657/step Wall: 3325.59, 0.00257657/step, 6.24175 hours remaining, 203.679688 MB of memory in use. ENERGY: 1279000 649.4684 1831.5543 1867.3461 97.9537 -213457.0070 18311.4253 0.0000 0.0000 34682.6831 -156016.5761 300.2507 -190699.2592 -155923.6310 298.0218 26.2887 65.5582 560988.7943 6.1817 6.2158 PRESSURE: 1280000 -30.697 -45.1973 -16.5631 -45.1959 -273.301 77.3 -16.563 77.2977 -212.554 GPRESSURE: 1280000 30.1747 -12.7566 24.8619 -82.976 -231.463 150.098 -51.5618 -4.9184 -207.981 PRESSAVG: 1280000 7.71966 -12.5614 -5.46394 -12.5614 -26.2943 -1.57617 -5.46397 -1.57621 13.9958 GPRESSAVG: 1280000 7.80828 -11.9628 -5.38764 -12.5707 -26.5016 -1.56206 -5.87825 -1.16444 14.4287 TIMING: 1280000 CPU: 3328.16, 0.00257134/step Wall: 3328.16, 0.00257134/step, 6.22835 hours remaining, 203.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280000 634.7376 1849.0844 1848.8466 118.1767 -212911.3275 18047.1177 0.0000 0.0000 34576.3858 -155836.9787 299.3304 -190413.3645 -155736.3905 298.8345 -172.1842 -136.4231 562499.4880 -1.5263 -1.4215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1280000 WRITING COORDINATES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3332.2 LDB: ============== END OF LOAD BALANCING =============== 3332.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3332.2 LDB: ============= START OF LOAD BALANCING ============== 3332.46 LDB: Largest compute 5784 load 0.024419 is 20.4% of average load 0.119493 LDB: Average compute 0.001363 is 1.1% of average load 0.119493 LDB: TIME 3332.46 LOAD: AVG 0.119493 MAX 0.173255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.664 MB LDB: TIME 3332.47 LOAD: AVG 0.119493 MAX 0.173255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 3332.47 LOAD: AVG 0.119493 MAX 0.173255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3332.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3332.47 PRESSURE: 1281000 4.9142 78.3289 210.732 78.3297 58.7318 -0.968839 210.733 -0.968571 -108.718 GPRESSURE: 1281000 48.1053 92.8846 133.5 53.7583 109.372 34.0318 282.576 48.2491 -113.71 PRESSAVG: 1281000 17.7763 -4.66033 8.59412 -4.66033 -2.07323 20.233 8.59413 20.233 -16.1785 GPRESSAVG: 1281000 18.1061 -4.8468 9.00678 -4.96661 -2.14574 20.4333 8.71518 19.74 -16.2598 TIMING: 1281000 CPU: 3330.77, 0.00260634/step Wall: 3330.77, 0.00260634/step, 6.31241 hours remaining, 204.769531 MB of memory in use. ENERGY: 1281000 646.0118 1882.7599 1843.9269 117.9595 -213059.1078 18221.2939 0.0000 0.0000 34503.8322 -155843.3236 298.7023 -190347.1558 -155746.0706 299.0597 -15.0240 14.5892 562702.7926 -0.1585 -0.0998 PRESSURE: 1282000 -82.8511 -75.5477 -99.4458 -75.5474 -44.9207 66.0162 -99.4462 66.016 -108.976 GPRESSURE: 1282000 -29.2769 -96.8872 -155.458 -37.8674 -20.146 17.212 -17.6566 100.69 -84.3678 PRESSAVG: 1282000 -25.8665 2.11009 -4.25519 2.11013 -5.43813 16.1846 -4.25518 16.1846 33.1376 GPRESSAVG: 1282000 -25.9697 2.26472 -4.43081 2.13858 -5.38898 16.2056 -4.16251 16.0654 33.3006 TIMING: 1282000 CPU: 3333.34, 0.00257598/step Wall: 3333.34, 0.00257598/step, 6.23817 hours remaining, 204.972656 MB of memory in use. ENERGY: 1282000 624.1136 1879.8106 1844.6883 109.7190 -213188.6777 18219.0026 0.0000 0.0000 34751.1376 -155760.2060 300.8433 -190511.3436 -155659.3829 299.3432 -78.9160 -44.5969 561156.9484 0.6110 0.6473 PRESSURE: 1283000 194.168 20.534 198.155 20.5334 26.4227 -62.4138 198.155 -62.413 -271.421 GPRESSURE: 1283000 188.311 11.9342 199.212 4.49659 83.172 -59.0729 221.47 -173.243 -219.875 PRESSAVG: 1283000 -20.0062 22.63 36.3596 22.63 -24.8977 3.12834 36.3596 3.12834 41.5186 GPRESSAVG: 1283000 -19.958 22.655 36.1634 22.5841 -24.7453 3.15193 36.3286 3.49223 41.2194 TIMING: 1283000 CPU: 3335.93, 0.00258352/step Wall: 3335.93, 0.00258352/step, 6.25572 hours remaining, 204.972656 MB of memory in use. ENERGY: 1283000 616.0037 1909.1600 1868.1499 111.1409 -213382.7864 18306.2166 0.0000 0.0000 34423.1257 -156148.9896 298.0036 -190572.1153 -156053.6084 299.2577 -16.9433 17.2027 561777.1466 -1.1284 -1.1613 PRESSURE: 1284000 -24.6483 -11.6467 -74.0697 -11.6464 96.5047 -66.7835 -74.0702 -66.7837 -344.521 GPRESSURE: 1284000 -21.6893 12.5782 -107.715 -2.52833 165.245 -44.3094 -113.652 -107.729 -313.177 PRESSAVG: 1284000 16.2688 -15.064 18.0678 -15.064 -5.81265 -24.9353 18.0678 -24.9353 -27.2477 GPRESSAVG: 1284000 16.4078 -15.0112 17.8378 -14.7131 -5.89945 -25.1447 18.019 -24.8384 -27.3263 TIMING: 1284000 CPU: 3338.5, 0.00257248/step Wall: 3338.5, 0.00257248/step, 6.22826 hours remaining, 204.972656 MB of memory in use. ENERGY: 1284000 635.4338 1862.8139 1838.2120 111.4260 -212407.2917 17905.2439 0.0000 0.0000 34324.1848 -155729.9773 297.1471 -190054.1621 -155638.1833 298.7986 -90.8881 -56.5404 562377.2001 -5.5972 -5.6060 LDB: ============= START OF LOAD BALANCING ============== 3342.52 LDB: ============== END OF LOAD BALANCING =============== 3342.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3342.53 LDB: ============= START OF LOAD BALANCING ============== 3342.79 LDB: Largest compute 5796 load 0.025082 is 21.0% of average load 0.119474 LDB: Average compute 0.001359 is 1.1% of average load 0.119474 LDB: TIME 3342.79 LOAD: AVG 0.119474 MAX 0.170848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.801 MB LDB: TIME 3342.79 LOAD: AVG 0.119474 MAX 0.170848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.91 MB LDB: TIME 3342.79 LOAD: AVG 0.119474 MAX 0.170848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.91 MB LDB: ============== END OF LOAD BALANCING =============== 3342.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3342.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1285000 WRITING COORDINATES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1285000 -59.5386 -55.0104 49.1794 -55.0122 -19.8579 59.1497 49.1817 59.1493 180.712 GPRESSURE: 1285000 -57.2944 -146.916 46.0011 -28.8902 30.0609 70.4094 76.7499 58.4888 210.548 PRESSAVG: 1285000 18.2038 -11.1611 29.392 -11.1611 -8.88949 -34.6654 29.392 -34.6655 2.65243 GPRESSAVG: 1285000 18.041 -11.3678 29.5273 -11.2075 -8.93908 -34.9124 29.1028 -34.8209 2.79379 TIMING: 1285000 CPU: 3341.2, 0.00270123/step Wall: 3341.2, 0.00270123/step, 6.53922 hours remaining, 204.382812 MB of memory in use. ENERGY: 1285000 654.9543 1725.9514 1847.4149 113.6128 -212940.2729 18354.3091 0.0000 0.0000 34577.2089 -155666.8214 299.3376 -190244.0303 -155581.7060 299.4453 33.7718 61.1048 563347.2660 3.9889 3.9652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1285000 WRITING VELOCITIES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1286000 -140.472 -65.1074 221.691 -65.1077 8.8049 -0.740401 221.692 -0.741299 -172.049 GPRESSURE: 1286000 -64.985 -42.6914 205.61 -127.786 18.5573 -39.5297 224.543 -38.1926 -141.077 PRESSAVG: 1286000 0.525842 -17.3754 39.7181 -17.3754 -6.41269 -3.44799 39.7181 -3.44803 16.1803 GPRESSAVG: 1286000 0.707148 -17.488 39.0266 -17.1927 -6.55279 -3.26991 40.0769 -3.46834 16.2862 TIMING: 1286000 CPU: 3343.78, 0.00258077/step Wall: 3343.78, 0.00258077/step, 6.2469 hours remaining, 204.382812 MB of memory in use. ENERGY: 1286000 632.6502 1897.1130 1790.4883 113.4257 -212837.2808 18161.3573 0.0000 0.0000 34427.6779 -155814.5683 298.0431 -190242.2462 -155718.2521 299.0863 -101.2388 -62.5014 563397.3352 3.4312 3.4802 PRESSURE: 1287000 -39.1306 13.2895 -28.2092 13.2899 68.8264 -41.7681 -28.209 -41.7674 161.804 GPRESSURE: 1287000 36.0445 -27.9858 -12.0446 -26.3032 36.1872 5.00141 -13.1795 -32.137 210.822 PRESSAVG: 1287000 -4.06275 -5.49131 4.49666 -5.49129 9.21357 5.98913 4.49669 5.98918 -2.31443 GPRESSAVG: 1287000 -4.19372 -4.93694 5.25653 -5.95426 8.94219 5.86922 3.99458 5.9326 -1.95002 TIMING: 1287000 CPU: 3346.36, 0.00257613/step Wall: 3346.36, 0.00257613/step, 6.23495 hours remaining, 204.382812 MB of memory in use. ENERGY: 1287000 652.2428 1865.9192 1830.8320 109.2470 -213053.9575 18325.5857 0.0000 0.0000 34805.2701 -155464.8607 301.3119 -190270.1308 -155361.4157 299.4033 63.8333 94.3511 561684.7576 0.9455 0.9328 PRESSURE: 1288000 9.22014 128.179 -102.863 128.179 -1.78252 103.138 -102.863 103.136 -220.956 GPRESSURE: 1288000 20.975 140.242 -27.173 107.459 52.708 111.881 -79.2089 162.83 -180.314 PRESSAVG: 1288000 -51.1883 -11.2363 -16.8784 -11.2363 -24.0491 13.0248 -16.8785 13.0248 50.7221 GPRESSAVG: 1288000 -51.1794 -11.7857 -17.0109 -10.6963 -23.6129 12.9365 -16.536 13.3218 50.408 TIMING: 1288000 CPU: 3348.94, 0.00257891/step Wall: 3348.94, 0.00257891/step, 6.24097 hours remaining, 204.382812 MB of memory in use. ENERGY: 1288000 623.9281 1871.9835 1825.9786 110.8776 -212595.0749 18150.7303 0.0000 0.0000 34475.1312 -155536.4456 298.4539 -190011.5768 -155439.5869 300.2519 -71.1729 -35.5436 563484.8270 -8.1717 -8.1281 LDB: ============= START OF LOAD BALANCING ============== 3352.96 LDB: ============== END OF LOAD BALANCING =============== 3352.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3352.96 LDB: ============= START OF LOAD BALANCING ============== 3353.22 LDB: Largest compute 5796 load 0.025757 is 21.6% of average load 0.119422 LDB: Average compute 0.001360 is 1.1% of average load 0.119422 LDB: TIME 3353.22 LOAD: AVG 0.119422 MAX 0.169794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.57 MB LDB: TIME 3353.22 LOAD: AVG 0.119422 MAX 0.169794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.773 MB LDB: TIME 3353.22 LOAD: AVG 0.119422 MAX 0.169794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.773 MB LDB: ============== END OF LOAD BALANCING =============== 3353.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3353.23 PRESSURE: 1289000 -142.689 -25.6397 -64.0989 -25.6398 -182.097 -73.2447 -64.0976 -73.2454 53.3006 GPRESSURE: 1289000 -124.336 -100.701 -48.2094 -54.3055 -130.714 -128.06 -10.187 17.8732 77.8031 PRESSAVG: 1289000 -74.6311 2.46209 -0.132799 2.46211 26.0174 -8.59734 -0.1328 -8.59739 52.4211 GPRESSAVG: 1289000 -74.4073 2.83689 -0.134394 2.06127 25.8653 -8.69979 -0.334741 -8.14438 52.4893 TIMING: 1289000 CPU: 3351.52, 0.00258643/step Wall: 3351.52, 0.00258643/step, 6.25844 hours remaining, 207.339844 MB of memory in use. ENERGY: 1289000 674.6579 1891.2504 1842.4235 115.0398 -212609.7206 17930.5535 0.0000 0.0000 34614.7554 -155541.0402 299.6626 -190155.7956 -155450.4792 299.6842 -90.4951 -59.0824 562055.8341 1.2692 1.3157 PRESSURE: 1290000 11.5206 23.0499 135.234 23.0489 33.1493 120.234 135.233 120.234 -29.1165 GPRESSURE: 1290000 -21.96 44.5782 191.464 -91.6988 97.8741 99.7039 142.14 163.874 55.8769 PRESSAVG: 1290000 10.3883 12.5672 24.5374 12.5672 -26.4914 -0.192212 24.5374 -0.192158 17.4047 GPRESSAVG: 1290000 10.4287 12.6305 24.822 12.6066 -26.4084 0.209797 24.2812 -0.789449 17.3653 TIMING: 1290000 CPU: 3354.09, 0.00257237/step Wall: 3354.09, 0.00257237/step, 6.2237 hours remaining, 207.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290000 624.0471 1783.4142 1852.1638 103.5399 -212800.2570 18152.2114 0.0000 0.0000 34814.5461 -155470.3347 301.3922 -190284.8808 -155372.6326 299.8183 5.1845 43.9303 562787.7247 0.4339 0.4619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1290000 WRITING COORDINATES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1291000 -143.352 -48.8402 34.3524 -48.8414 -263.32 19.2929 34.3521 19.2938 -37.5805 GPRESSURE: 1291000 -143.741 11.9049 54.3639 -136.05 -188.894 61.3022 -11.3414 -29.4636 -2.75794 PRESSAVG: 1291000 -6.20371 -23.4613 4.79237 -23.4613 -10.5366 27.2402 4.79237 27.2402 1.95001 GPRESSAVG: 1291000 -6.02004 -23.9139 5.13369 -23.4025 -10.7717 27.1888 4.71718 27.2545 2.08299 TIMING: 1291000 CPU: 3356.73, 0.00263154/step Wall: 3356.73, 0.00263154/step, 6.36614 hours remaining, 207.542969 MB of memory in use. ENERGY: 1291000 618.0615 1849.9362 1804.6784 114.7102 -212768.8398 17982.3074 0.0000 0.0000 34521.8402 -155877.3059 298.8582 -190399.1461 -155779.6253 299.7901 -148.0842 -111.7977 561819.2521 -4.9301 -4.9029 PRESSURE: 1292000 -351.332 22.1917 -10.3816 22.1899 -196.787 77.929 -10.3808 77.9281 138.342 GPRESSURE: 1292000 -338.822 8.77994 -10.9287 29.3063 -211.154 9.96799 41.7572 102.442 242.483 PRESSAVG: 1292000 -12.1357 -15.888 21.0201 -15.888 1.01289 0.698734 21.0201 0.69872 -3.62576 GPRESSAVG: 1292000 -12.3866 -15.7683 20.7335 -16.1278 1.26815 0.725335 20.7935 0.523205 -3.56787 TIMING: 1292000 CPU: 3359.3, 0.0025766/step Wall: 3359.3, 0.0025766/step, 6.23251 hours remaining, 207.542969 MB of memory in use. ENERGY: 1292000 614.4867 1884.6370 1837.2325 103.6359 -212559.3990 17870.9363 0.0000 0.0000 34328.7712 -155919.6994 297.1868 -190248.4706 -155825.5148 299.1509 -136.5921 -102.4975 562827.0522 -4.9162 -4.8955 LDB: ============= START OF LOAD BALANCING ============== 3363.33 LDB: ============== END OF LOAD BALANCING =============== 3363.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3363.33 LDB: ============= START OF LOAD BALANCING ============== 3363.58 LDB: Largest compute 5796 load 0.025933 is 21.7% of average load 0.119488 LDB: Average compute 0.001360 is 1.1% of average load 0.119488 LDB: TIME 3363.59 LOAD: AVG 0.119488 MAX 0.170028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.961 MB LDB: TIME 3363.59 LOAD: AVG 0.119488 MAX 0.170028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.039 MB LDB: TIME 3363.59 LOAD: AVG 0.119488 MAX 0.170028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3363.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3363.6 PRESSURE: 1293000 -95.0716 143.796 45.0521 143.795 -80.2217 195.265 45.0512 195.265 -288.545 GPRESSURE: 1293000 -87.0009 126.782 118.971 153.5 -42.2578 243.04 -65.4288 132.134 -230.124 PRESSAVG: 1293000 24.6334 6.63731 30.7536 6.63732 1.71936 -17.5313 30.7536 -17.5313 -16.8783 GPRESSAVG: 1293000 24.5769 6.63541 30.5417 7.01375 1.70749 -17.9132 30.8766 -17.2818 -16.8743 TIMING: 1293000 CPU: 3361.89, 0.00258204/step Wall: 3361.89, 0.00258204/step, 6.24495 hours remaining, 205.921875 MB of memory in use. ENERGY: 1293000 621.6887 1849.3207 1832.3225 108.4145 -212767.0721 17762.1382 0.0000 0.0000 34767.3377 -155825.8497 300.9835 -190593.1874 -155721.5180 299.0360 -154.6128 -119.7942 560588.9026 3.1581 3.1367 PRESSURE: 1294000 19.5277 -91.3571 124.18 -91.3562 -376.83 52.3626 124.18 52.3638 131.299 GPRESSURE: 1294000 86.484 -176.219 67.2512 -34.2745 -372.694 20.1467 181.846 83.7707 148.258 PRESSAVG: 1294000 1.50856 -32.4599 13.9611 -32.4599 -24.5157 10.1863 13.9611 10.1863 27.6883 GPRESSAVG: 1294000 1.78807 -32.1407 13.6893 -32.9741 -24.5908 10.4054 13.9411 10.4816 27.399 TIMING: 1294000 CPU: 3364.46, 0.00257103/step Wall: 3364.46, 0.00257103/step, 6.2176 hours remaining, 205.988281 MB of memory in use. ENERGY: 1294000 653.8485 1866.5360 1830.3459 112.7910 -212636.9797 18004.6782 0.0000 0.0000 34471.3475 -155697.4327 298.4211 -190168.7802 -155609.5551 299.5514 -75.3342 -45.9842 561441.3660 1.5604 1.5321 PRESSURE: 1295000 -80.5569 126.085 -138.701 126.087 -263.051 -197.964 -138.7 -197.963 74.5077 GPRESSURE: 1295000 -71.407 123.148 -110.275 114.762 -230.636 -250.553 -144.324 -284.493 119.861 PRESSAVG: 1295000 14.1138 11.8384 28.065 11.8384 -26.3541 -40.7134 28.065 -40.7134 7.9443 GPRESSAVG: 1295000 14.1634 12.0594 28.2759 11.9759 -26.3229 -40.404 27.9478 -40.9701 7.82398 TIMING: 1295000 CPU: 3367.03, 0.00257752/step Wall: 3367.03, 0.00257752/step, 6.23259 hours remaining, 205.988281 MB of memory in use. ENERGY: 1295000 639.3624 1910.6495 1873.5527 120.0658 -212900.7714 18063.5835 0.0000 0.0000 34471.0762 -155822.4812 298.4188 -190293.5575 -155725.5776 299.9286 -89.7002 -60.7275 562907.5704 -1.4320 -1.4451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1295000 WRITING COORDINATES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1296000 -287.545 -44.0608 -7.98281 -44.06 -125.386 -24.9198 -7.98302 -24.9204 -190.371 GPRESSURE: 1296000 -245.349 -7.84446 -19.9036 -91.612 -99.9508 41.4906 62.7165 -94.2707 -144.079 PRESSAVG: 1296000 2.02968 6.67642 18.1884 6.6764 14.5578 -28.5525 18.1885 -28.5525 -16.5533 GPRESSAVG: 1296000 2.0693 6.30544 18.378 6.78379 14.1622 -28.5737 18.3416 -28.3394 -16.5541 TIMING: 1296000 CPU: 3369.62, 0.0025906/step Wall: 3369.62, 0.0025906/step, 6.2635 hours remaining, 205.988281 MB of memory in use. ENERGY: 1296000 642.3823 1920.7364 1815.8561 111.1476 -212861.0039 17986.2843 0.0000 0.0000 34552.0430 -155832.5543 299.1197 -190384.5972 -155728.6369 298.9549 -201.1006 -163.1262 562206.5023 0.0114 -0.1075 LDB: ============= START OF LOAD BALANCING ============== 3373.64 LDB: ============== END OF LOAD BALANCING =============== 3373.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3373.65 LDB: ============= START OF LOAD BALANCING ============== 3373.9 LDB: Largest compute 5796 load 0.025294 is 21.2% of average load 0.119439 LDB: Average compute 0.001352 is 1.1% of average load 0.119439 LDB: TIME 3373.91 LOAD: AVG 0.119439 MAX 0.168469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 3373.91 LOAD: AVG 0.119439 MAX 0.168469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: TIME 3373.91 LOAD: AVG 0.119439 MAX 0.168469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3373.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3373.91 PRESSURE: 1297000 -217.11 -111.192 30.7689 -111.192 200.271 33.0758 30.7692 33.0747 3.39307 GPRESSURE: 1297000 -241.346 9.52206 139.16 -188.537 280.037 29.5554 2.02694 15.6205 39.2289 PRESSAVG: 1297000 -7.10339 20.6974 -3.47839 20.6974 5.73396 3.08307 -3.47844 3.08311 3.4724 GPRESSAVG: 1297000 -7.29738 20.7427 -3.75243 20.8288 6.03469 3.47629 -3.35576 3.09322 3.45448 TIMING: 1297000 CPU: 3372.21, 0.00258527/step Wall: 3372.21, 0.00258527/step, 6.2499 hours remaining, 205.796875 MB of memory in use. ENERGY: 1297000 647.4553 1933.2570 1827.7259 108.6144 -213141.0164 18228.3627 0.0000 0.0000 34691.6072 -155703.9939 300.3279 -190395.6012 -155609.1738 298.6342 -4.4821 25.9734 561174.9364 0.7010 0.7306 PRESSURE: 1298000 -28.6187 19.9319 47.8845 19.932 195.631 75.0028 47.8845 75.004 39.2699 GPRESSURE: 1298000 -31.6815 -8.18269 66.6665 -8.67722 277.177 37.4146 96.3744 151.129 65.0669 PRESSAVG: 1298000 3.68008 10.5177 8.98436 10.5177 -9.10222 -9.01261 8.98438 -9.01257 23.6458 GPRESSAVG: 1298000 3.81477 10.7298 9.10015 10.5646 -9.18978 -9.47206 8.6536 -9.21048 23.6433 TIMING: 1298000 CPU: 3374.78, 0.00257071/step Wall: 3374.78, 0.00257071/step, 6.21397 hours remaining, 206.000000 MB of memory in use. ENERGY: 1298000 675.1963 1895.0564 1854.4941 116.3426 -213033.5235 18434.1378 0.0000 0.0000 34620.7641 -155437.5323 299.7146 -190058.2963 -155346.9401 299.6280 68.7606 103.5209 560405.6146 6.0746 6.0894 PRESSURE: 1299000 -25.8179 106.81 -68.1636 106.809 179.002 135.909 -68.1637 135.908 22.7995 GPRESSURE: 1299000 -37.6171 142.013 -45.0665 81.6219 246.076 81.6558 -115.516 233 69.4466 PRESSAVG: 1299000 -21.7646 3.02912 8.07856 3.02913 21.1085 -16.4438 8.07856 -16.4439 2.58333 GPRESSAVG: 1299000 -21.8673 2.64272 7.93952 3.31875 21.2868 -16.1283 8.57545 -16.47 2.71029 TIMING: 1299000 CPU: 3377.36, 0.0025806/step Wall: 3377.36, 0.0025806/step, 6.23717 hours remaining, 206.000000 MB of memory in use. ENERGY: 1299000 649.7803 1887.2510 1828.6665 101.7038 -212490.1879 18107.1754 0.0000 0.0000 34571.3154 -155344.2955 299.2865 -189915.6109 -155248.3421 300.0420 58.6610 92.6351 562285.6299 0.6424 0.7100 PRESSURE: 1300000 144.525 137.984 -57.5295 137.984 7.80305 109.188 -57.5291 109.187 172.785 GPRESSURE: 1300000 178.503 -8.88318 -109.666 137.468 19.174 65.4999 -43.7417 108.767 238.307 PRESSAVG: 1300000 5.37966 15.0689 -17.9639 15.0689 8.00871 5.23736 -17.9639 5.2374 17.9607 GPRESSAVG: 1300000 5.44595 15.1683 -17.6835 15.0762 7.82941 4.80354 -18.4196 5.2806 17.8894 TIMING: 1300000 CPU: 3379.94, 0.00258333/step Wall: 3379.94, 0.00258333/step, 6.24304 hours remaining, 206.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300000 608.3496 1829.8125 1838.2328 119.8241 -212604.1799 18215.5818 0.0000 0.0000 34748.4292 -155243.9499 300.8198 -189992.3792 -155146.2968 300.8127 108.3711 145.3278 562796.9353 10.4497 10.3882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1300000 WRITING COORDINATES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3384.03 LDB: ============== END OF LOAD BALANCING =============== 3384.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3384.04 LDB: ============= START OF LOAD BALANCING ============== 3384.29 LDB: Largest compute 5796 load 0.025837 is 21.6% of average load 0.119473 LDB: Average compute 0.001357 is 1.1% of average load 0.119473 LDB: TIME 3384.3 LOAD: AVG 0.119473 MAX 0.174288 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.309 MB LDB: TIME 3384.3 LOAD: AVG 0.119473 MAX 0.174288 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.449 MB LDB: TIME 3384.3 LOAD: AVG 0.119473 MAX 0.174288 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.449 MB LDB: ============== END OF LOAD BALANCING =============== 3384.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3384.3 PRESSURE: 1301000 -121.526 7.2914 33.9185 7.29201 -185.464 36.3159 33.9174 36.3147 -196.271 GPRESSURE: 1301000 -58.064 -24.882 35.2983 63.2328 -175.057 106.193 -26.3361 53.2833 -179.959 PRESSAVG: 1301000 -3.40742 -10.2862 12.2435 -10.2863 -7.32022 6.38482 12.2436 6.38479 5.40907 GPRESSAVG: 1301000 -3.40569 -10.1646 12.2905 -10.4113 -6.98009 6.72203 12.2166 6.40966 5.23629 TIMING: 1301000 CPU: 3382.6, 0.00265129/step Wall: 3382.6, 0.00265129/step, 6.40654 hours remaining, 204.191406 MB of memory in use. ENERGY: 1301000 653.2783 1892.7697 1849.4193 123.4697 -211918.6861 17571.4502 0.0000 0.0000 34656.0161 -155172.2829 300.0198 -189828.2989 -155073.1811 300.4191 -167.7535 -137.6932 562792.8315 -1.7729 -1.7165 PRESSURE: 1302000 -374.778 -27.8122 18.8029 -27.8114 -272.154 97.4006 18.8035 97.4015 55.6985 GPRESSURE: 1302000 -365.207 3.30426 104.201 -37.6256 -224.169 121.322 50.6025 81.9111 94.5981 PRESSAVG: 1302000 -8.12205 -30.1169 -19.3188 -30.1169 4.13114 24.7029 -19.3188 24.7029 20.531 GPRESSAVG: 1302000 -8.23609 -29.9659 -19.5462 -30.2727 4.07813 24.802 -18.9714 24.4452 20.549 TIMING: 1302000 CPU: 3385.16, 0.00256633/step Wall: 3385.16, 0.00256633/step, 6.20054 hours remaining, 204.394531 MB of memory in use. ENERGY: 1302000 630.0470 1933.7693 1856.9517 102.3698 -212709.2951 17952.2553 0.0000 0.0000 34594.1342 -155639.7679 299.4841 -190233.9021 -155543.4186 300.0885 -197.0777 -164.9261 562837.6116 5.5134 5.4637 PRESSURE: 1303000 28.1884 56.2099 138.612 56.2102 245.693 -18.2318 138.613 -18.2328 46.0466 GPRESSURE: 1303000 19.512 120.568 81.7892 -12.0633 250.919 -14.221 219.895 -6.62048 143.527 PRESSAVG: 1303000 14.4134 -17.0173 -21.421 -17.0173 -11.5599 -6.69518 -21.421 -6.69514 5.80213 GPRESSAVG: 1303000 14.4331 -17.344 -21.3198 -16.8726 -11.8541 -6.54842 -21.5532 -6.10632 6.04933 TIMING: 1303000 CPU: 3387.74, 0.00257533/step Wall: 3387.74, 0.00257533/step, 6.22157 hours remaining, 204.394531 MB of memory in use. ENERGY: 1303000 632.1941 1893.7812 1842.2893 112.3761 -213034.2668 18413.7629 0.0000 0.0000 34760.6937 -155379.1694 300.9260 -190139.8631 -155281.8989 299.7693 106.6426 137.9857 563165.9045 2.8852 2.8761 PRESSURE: 1304000 -84.5441 21.1691 83.8396 21.1674 -122.664 -116.509 83.8389 -116.509 -35.6516 GPRESSURE: 1304000 -28.5569 -89.2671 2.02649 0.0370642 -79.1124 -27.6132 85.21 -121.548 -43.0513 PRESSAVG: 1304000 19.2055 -7.31612 24.559 -7.31615 0.519434 -30.7618 24.559 -30.7618 -8.37179 GPRESSAVG: 1304000 19.3417 -7.03103 24.7115 -6.93245 0.596196 -30.8422 24.8209 -31.004 -8.7247 TIMING: 1304000 CPU: 3390.31, 0.00257465/step Wall: 3390.31, 0.00257465/step, 6.21921 hours remaining, 204.394531 MB of memory in use. ENERGY: 1304000 668.9125 1853.2578 1818.4024 115.4563 -212690.8401 18104.4768 0.0000 0.0000 34572.6419 -155557.6924 299.2980 -190130.3343 -155467.0528 299.5918 -80.9533 -50.2402 561676.9804 3.7844 3.7377 LDB: ============= START OF LOAD BALANCING ============== 3394.34 LDB: ============== END OF LOAD BALANCING =============== 3394.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3394.34 LDB: ============= START OF LOAD BALANCING ============== 3394.6 LDB: Largest compute 5796 load 0.024948 is 20.9% of average load 0.119431 LDB: Average compute 0.001352 is 1.1% of average load 0.119431 LDB: TIME 3394.6 LOAD: AVG 0.119431 MAX 0.173268 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.473 MB LDB: TIME 3394.6 LOAD: AVG 0.119431 MAX 0.173268 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.492 MB LDB: TIME 3394.6 LOAD: AVG 0.119431 MAX 0.173268 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.492 MB LDB: ============== END OF LOAD BALANCING =============== 3394.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3394.61 PRESSURE: 1305000 -476.108 36.7553 257.334 36.7558 -173.735 -104.743 257.333 -104.743 6.45175 GPRESSURE: 1305000 -456.825 87.7233 249.168 101.974 -113.714 -112.374 346.143 -122.554 33.4352 PRESSAVG: 1305000 20.7363 58.1627 -38.3365 58.1627 1.34414 -18.8476 -38.3364 -18.8476 4.73807 GPRESSAVG: 1305000 20.8206 57.9408 -38.5386 58.3663 1.67129 -18.8467 -38.3974 -19.0558 4.46682 TIMING: 1305000 CPU: 3392.9, 0.00258891/step Wall: 3392.9, 0.00258891/step, 6.25294 hours remaining, 204.257812 MB of memory in use. ENERGY: 1305000 631.7823 1865.0681 1845.9472 101.1712 -212443.7415 17944.4868 0.0000 0.0000 34667.6410 -155387.6449 300.1204 -190055.2859 -155289.2185 299.6088 -214.4635 -179.0348 563325.8413 8.9395 8.9862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1305000 WRITING VELOCITIES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1305000 WRITING COORDINATES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1306000 -57.7792 -20.6348 98.8085 -20.6329 58.7587 -158.415 98.8092 -158.417 -98.7223 GPRESSURE: 1306000 -20.4173 1.579 118.866 89.7784 79.8788 -114.661 105.22 -144.133 -44.904 PRESSAVG: 1306000 -46.1356 -16.4601 35.2032 -16.4601 8.17575 -3.16228 35.2032 -3.16227 34.2859 GPRESSAVG: 1306000 -46.1463 -16.5052 34.827 -16.5161 7.95419 -2.96386 35.158 -3.16818 34.5564 TIMING: 1306000 CPU: 3395.53, 0.00262485/step Wall: 3395.53, 0.00262485/step, 6.33902 hours remaining, 204.257812 MB of memory in use. ENERGY: 1306000 601.7172 1844.9168 1830.1842 101.4497 -212740.5777 18137.8502 0.0000 0.0000 34553.1379 -155671.3216 299.1292 -190224.4595 -155582.9596 300.0882 -32.5809 4.8525 562036.5991 -1.2247 -1.2119 PRESSURE: 1307000 65.1761 15.0259 -41.135 15.0257 31.8678 -65.7815 -41.1349 -65.7826 182.608 GPRESSURE: 1307000 109.253 -31.1738 -9.10256 13.5368 64.8675 -82.6942 -115.412 -43.6427 204.196 PRESSAVG: 1307000 -26.7893 -24.7096 9.77947 -24.7096 31.5233 -14.024 9.77949 -14.0239 -23.7268 GPRESSAVG: 1307000 -26.5682 -24.7235 10.1007 -24.9603 31.5677 -14.4818 9.21335 -14.2006 -23.8027 TIMING: 1307000 CPU: 3398.1, 0.00257691/step Wall: 3398.1, 0.00257691/step, 6.22252 hours remaining, 204.257812 MB of memory in use. ENERGY: 1307000 644.7698 1939.6002 1845.8328 102.6589 -212726.9896 18136.1375 0.0000 0.0000 34648.9975 -155408.9929 299.9590 -190057.9904 -155315.8675 299.9763 93.2172 126.1056 562157.6244 -6.3310 -6.2677 PRESSURE: 1308000 0.297372 -82.5708 -133.11 -82.5704 -259.879 54.4834 -133.11 54.4822 -137.498 GPRESSURE: 1308000 0.667923 -121.382 -73.8492 -99.1182 -207.283 38.4754 -167.066 78.8176 -94.1966 PRESSAVG: 1308000 -11.949 8.58159 -19.1082 8.58159 4.39333 8.88936 -19.1082 8.88936 8.25641 GPRESSAVG: 1308000 -12.2426 8.4856 -18.4446 8.65695 4.59912 9.25383 -19.1049 8.96237 8.55171 TIMING: 1308000 CPU: 3400.67, 0.00256734/step Wall: 3400.67, 0.00256734/step, 6.19871 hours remaining, 204.257812 MB of memory in use. ENERGY: 1308000 646.0961 1907.7212 1854.2493 123.1023 -213066.1083 18117.7546 0.0000 0.0000 34801.7726 -155615.4122 301.2816 -190417.1848 -155518.0122 300.4781 -132.3601 -100.2707 563591.8895 0.2336 0.3028 LDB: ============= START OF LOAD BALANCING ============== 3404.69 LDB: ============== END OF LOAD BALANCING =============== 3404.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3404.69 LDB: ============= START OF LOAD BALANCING ============== 3404.95 LDB: Largest compute 5796 load 0.024735 is 20.7% of average load 0.119421 LDB: Average compute 0.001361 is 1.1% of average load 0.119421 LDB: TIME 3404.95 LOAD: AVG 0.119421 MAX 0.170029 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 3404.95 LOAD: AVG 0.119421 MAX 0.170029 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.891 MB LDB: TIME 3404.95 LOAD: AVG 0.119421 MAX 0.170029 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.891 MB LDB: ============== END OF LOAD BALANCING =============== 3404.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3404.96 PRESSURE: 1309000 -325.696 -25.2048 -81.8815 -25.204 -302.864 60.2821 -81.8817 60.282 -446.979 GPRESSURE: 1309000 -303.705 -64.7031 -139.402 -40.7934 -252.695 91.2888 -103.225 61.2034 -419.537 PRESSAVG: 1309000 9.34456 24.1222 -23.6132 24.1222 -0.8789 44.5029 -23.6132 44.5028 -14.4105 GPRESSAVG: 1309000 9.46676 23.7197 -24.3076 23.9587 -1.04966 44.4084 -23.4399 44.8235 -14.4466 TIMING: 1309000 CPU: 3403.25, 0.00257853/step Wall: 3403.25, 0.00257853/step, 6.225 hours remaining, 204.257812 MB of memory in use. ENERGY: 1309000 682.8483 1927.7787 1830.0711 106.7440 -212176.8380 17554.5864 0.0000 0.0000 34672.0131 -155402.7965 300.1583 -190074.8095 -155304.9345 299.6802 -358.5129 -325.3121 563032.8614 -1.9816 -2.0098 PRESSURE: 1310000 110.29 79.0432 -85.087 79.0429 -113.596 61.3127 -85.0863 61.3126 157.253 GPRESSURE: 1310000 178.05 -34.7138 -49.0527 185.058 -72.6669 -9.86773 -36.8897 21.8671 146.788 PRESSAVG: 1310000 -35.1144 3.56495 -4.66033 3.5649 9.65566 -46.4311 -4.66038 -46.4311 38.4413 GPRESSAVG: 1310000 -34.9034 3.90985 -4.5729 3.34155 9.68917 -46.4325 -4.64321 -46.503 38.4466 TIMING: 1310000 CPU: 3405.81, 0.0025663/step Wall: 3405.81, 0.0025663/step, 6.19476 hours remaining, 204.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310000 627.6046 1873.1129 1853.3388 107.3550 -212762.0198 18141.7361 0.0000 0.0000 34750.1656 -155408.7068 300.8349 -190158.8724 -155313.6533 300.0101 51.3155 84.0571 562210.2155 4.3275 4.4108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1310000 WRITING COORDINATES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1311000 -95.5268 209.747 72.3064 209.748 -132.908 -102.87 72.3057 -102.87 -165.91 GPRESSURE: 1311000 -68.4836 212.851 76.8618 220.582 -103.565 -75.3758 87.0585 -63.9641 -100.293 PRESSAVG: 1311000 17.5421 18.6963 -15.5577 18.6963 8.68239 -10.2608 -15.5577 -10.2607 -26.3621 GPRESSAVG: 1311000 17.3905 18.719 -15.6309 18.7385 8.60344 -9.97286 -15.1324 -10.3566 -26.2617 TIMING: 1311000 CPU: 3408.41, 0.00259688/step Wall: 3408.41, 0.00259688/step, 6.26787 hours remaining, 204.257812 MB of memory in use. ENERGY: 1311000 625.8635 1902.6168 1842.6707 102.6511 -212607.3651 17909.0905 0.0000 0.0000 34645.7786 -155578.6939 299.9312 -190224.4725 -155490.6124 300.0698 -131.4483 -90.7805 562838.5177 -0.0459 -0.0893 PRESSURE: 1312000 -124 40.5338 211.738 40.5339 -4.96087 -12.4646 211.737 -12.4637 360.394 GPRESSURE: 1312000 -89.3939 -43.57 203.345 109.388 59.2739 -99.0666 108.085 4.69822 347.99 PRESSAVG: 1312000 36.1488 27.5483 11.8866 27.5483 -4.14394 6.28106 11.8867 6.28105 -2.15399 GPRESSAVG: 1312000 35.9424 27.9542 12.2789 27.2993 -3.96223 5.93359 11.5007 6.50207 -2.25955 TIMING: 1312000 CPU: 3410.99, 0.00257375/step Wall: 3410.99, 0.00257375/step, 6.21132 hours remaining, 204.257812 MB of memory in use. ENERGY: 1312000 638.6653 1872.8931 1840.2583 121.6465 -213183.3067 18246.2055 0.0000 0.0000 34631.3670 -155832.2710 299.8064 -190463.6380 -155730.0186 299.5337 77.1442 105.9567 563346.7760 9.9503 9.9069 LDB: ============= START OF LOAD BALANCING ============== 3415.01 LDB: ============== END OF LOAD BALANCING =============== 3415.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3415.01 LDB: ============= START OF LOAD BALANCING ============== 3415.27 LDB: Largest compute 5784 load 0.024871 is 20.8% of average load 0.119470 LDB: Average compute 0.001360 is 1.1% of average load 0.119470 LDB: TIME 3415.27 LOAD: AVG 0.11947 MAX 0.17276 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.703 MB LDB: TIME 3415.27 LOAD: AVG 0.11947 MAX 0.17276 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.746 MB LDB: TIME 3415.27 LOAD: AVG 0.11947 MAX 0.17276 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.746 MB LDB: ============== END OF LOAD BALANCING =============== 3415.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3415.28 PRESSURE: 1313000 75.417 21.1165 -0.827921 21.116 133.11 -15.4952 -0.828371 -15.4947 -64.4713 GPRESSURE: 1313000 68.0597 59.5302 -114.212 -7.55296 109.49 -14.3135 99.7042 -14.0335 73.1561 PRESSAVG: 1313000 -9.54577 -19.3773 -23.9003 -19.3773 -7.78861 -15.7247 -23.9002 -15.7247 34.0369 GPRESSAVG: 1313000 -9.34001 -19.3032 -24.0482 -19.3726 -7.89038 -15.1726 -23.8421 -16.1344 34.1898 TIMING: 1313000 CPU: 3413.58, 0.00259375/step Wall: 3413.58, 0.00259375/step, 6.25886 hours remaining, 204.894531 MB of memory in use. ENERGY: 1313000 672.4528 1864.9528 1822.7921 101.4540 -213089.7300 18397.2694 0.0000 0.0000 34377.4867 -155853.3222 297.6085 -190230.8089 -155758.5938 298.9640 48.0184 83.5685 561196.6876 5.5675 5.6531 PRESSURE: 1314000 234.087 -59.9894 -130.039 -59.9885 133.102 90.7814 -130.039 90.7803 124.056 GPRESSURE: 1314000 274.438 -84.4878 -97.5357 -34.3393 116.068 109.763 -121.229 167.481 185.184 PRESSAVG: 1314000 -15.3876 -19.8485 -4.0561 -19.8485 -6.5363 10.7816 -4.05608 10.7816 20.4405 GPRESSAVG: 1314000 -15.053 -19.962 -3.90446 -19.4969 -6.45868 10.0582 -3.8918 11.6497 20.0857 TIMING: 1314000 CPU: 3416.16, 0.00257878/step Wall: 3416.16, 0.00257878/step, 6.22203 hours remaining, 204.894531 MB of memory in use. ENERGY: 1314000 654.8411 1899.4751 1833.6014 108.0044 -213277.4207 18248.6824 0.0000 0.0000 34685.7190 -155847.0973 300.2769 -190532.8162 -155758.4516 299.2379 163.7486 191.8968 561401.2274 -0.4945 -0.4753 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1315000 WRITING COORDINATES TO RESTART FILE AT STEP 1315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1315000 144.844 -91.5871 -79.0431 -91.588 -91.0182 -41.6256 -79.0437 -41.6271 -212.722 GPRESSURE: 1315000 176.982 -158.066 -58.6626 -51.2705 -67.4136 3.62516 -79.3704 -52.8275 -170.89 PRESSAVG: 1315000 15.2127 11.5061 -15.4805 11.5061 -2.52335 16.1352 -15.4804 16.1352 5.56036 GPRESSAVG: 1315000 15.2003 11.191 -15.1405 11.7197 -2.4308 16.4531 -15.7739 15.8329 5.41259 TIMING: 1315000 CPU: 3418.8, 0.00264536/step Wall: 3418.8, 0.00264536/step, 6.38193 hours remaining, 205.019531 MB of memory in use. ENERGY: 1315000 612.6264 1879.5052 1852.3640 112.8292 -213213.0220 18015.0886 0.0000 0.0000 34861.3445 -155879.2642 301.7973 -190740.6087 -155778.5929 298.5463 -52.9653 -20.4405 561672.7856 6.0832 6.0607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1315000 PRESSURE: 1316000 -65.2993 162.402 80.206 162.402 -115.914 -112.112 80.2057 -112.113 -135.294 GPRESSURE: 1316000 -74.6069 122.259 82.6157 99.9812 -19.5896 -95.6736 69.0707 -128.164 -128.294 PRESSAVG: 1316000 -11.8909 -22.4427 -4.00518 -22.4427 41.1732 26.4369 -4.00521 26.4369 -34.7217 GPRESSAVG: 1316000 -11.7978 -21.9814 -3.91315 -22.7616 40.8915 26.5488 -4.05775 26.6348 -34.8201 TIMING: 1316000 CPU: 3421.38, 0.00257356/step Wall: 3421.38, 0.00257356/step, 6.20799 hours remaining, 205.019531 MB of memory in use. ENERGY: 1316000 659.7685 1889.8827 1848.2952 101.9087 -212891.6060 18040.9926 0.0000 0.0000 34510.7989 -155839.9595 298.7626 -190350.7584 -155739.3917 298.9928 -105.5024 -74.1636 563224.6002 -1.8131 -1.9088 LDB: ============= START OF LOAD BALANCING ============== 3425.4 LDB: ============== END OF LOAD BALANCING =============== 3425.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3425.4 LDB: ============= START OF LOAD BALANCING ============== 3425.66 LDB: Largest compute 5784 load 0.024987 is 20.9% of average load 0.119390 LDB: Average compute 0.001356 is 1.1% of average load 0.119390 LDB: TIME 3425.66 LOAD: AVG 0.11939 MAX 0.171962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 3425.66 LOAD: AVG 0.11939 MAX 0.171962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.824 MB LDB: TIME 3425.66 LOAD: AVG 0.11939 MAX 0.171962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3425.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3425.67 PRESSURE: 1317000 -45.6585 -37.0615 217.224 -37.0621 102.145 17.6323 217.223 17.6332 -148.311 GPRESSURE: 1317000 -4.93216 12.3294 243.46 -41.3718 152.501 41.8668 119.579 23.928 -138.567 PRESSAVG: 1317000 22.6699 3.5514 -6.10634 3.5514 -22.4942 -17.5001 -6.10637 -17.5001 -15.1388 GPRESSAVG: 1317000 22.6354 3.40778 -5.97755 3.72386 -22.4966 -17.5201 -6.47217 -17.4384 -14.8329 TIMING: 1317000 CPU: 3423.96, 0.00258619/step Wall: 3423.96, 0.00258619/step, 6.23775 hours remaining, 205.539062 MB of memory in use. ENERGY: 1317000 619.0261 1874.1773 1851.3706 100.1634 -212711.0244 17958.2131 0.0000 0.0000 34310.5179 -155997.5560 297.0288 -190308.0739 -155905.4583 298.8228 -30.6083 3.0005 562835.0263 -4.9877 -4.8980 PRESSURE: 1318000 167.901 119.371 7.64929 119.371 119.245 -18.003 7.64892 -18.0032 -87.0742 GPRESSURE: 1318000 228.399 132.459 35.3179 37.7613 108.111 23.4042 35.7 -58.9379 -40.8195 PRESSAVG: 1318000 7.66256 -2.27271 19.5717 -2.27271 -8.58972 10.5997 19.5717 10.5998 5.24347 GPRESSAVG: 1318000 7.49651 -2.29326 19.1228 -2.01463 -8.68688 10.5397 20.1849 9.88746 5.44709 TIMING: 1318000 CPU: 3426.54, 0.00257395/step Wall: 3426.54, 0.00257395/step, 6.20751 hours remaining, 205.609375 MB of memory in use. ENERGY: 1318000 641.7767 1882.9447 1848.0987 108.0139 -213092.7532 18186.9779 0.0000 0.0000 34508.2330 -155916.7084 298.7404 -190424.9414 -155817.1045 299.1515 66.6907 98.5634 560843.6539 1.4388 1.4189 PRESSURE: 1319000 16.3907 97.1825 110.813 97.1827 38.6346 105.115 110.811 105.116 -71.2016 GPRESSURE: 1319000 143.433 5.13722 117.821 95.0619 27.6188 168.454 94.8139 77.1683 -84.8783 PRESSAVG: 1319000 -0.546948 -18.2675 15.9434 -18.2675 -1.26553 20.5475 15.9433 20.5475 1.68747 GPRESSAVG: 1319000 -0.531789 -18.2993 16.1649 -18.2925 -1.2365 20.5698 15.7299 21.0682 1.82319 TIMING: 1319000 CPU: 3429.1, 0.0025681/step Wall: 3429.1, 0.0025681/step, 6.19269 hours remaining, 205.609375 MB of memory in use. ENERGY: 1319000 632.4658 1935.7399 1834.8757 99.8504 -213163.1223 18237.9535 0.0000 0.0000 34618.7237 -155803.5134 299.6970 -190422.2371 -155706.3742 298.6437 -5.3921 28.7246 562443.7880 -0.0417 0.0183 PRESSURE: 1320000 -103.348 -32.8349 -20.3538 -32.8349 -233.895 7.34902 -20.3541 7.34928 -325.276 GPRESSURE: 1320000 -97.5841 -27.0845 -59.9043 -124.504 -225.134 -72.0009 -71.1024 0.379004 -248.419 PRESSAVG: 1320000 -12.7829 -0.113394 -16.7038 -0.113399 15.2191 14.5019 -16.7038 14.5018 -5.39694 GPRESSAVG: 1320000 -12.8254 -0.198553 -16.7174 0.00213472 15.2157 14.6562 -16.5704 14.4171 -5.50916 TIMING: 1320000 CPU: 3431.68, 0.00257826/step Wall: 3431.68, 0.00257826/step, 6.21647 hours remaining, 205.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320000 624.2649 1854.7744 1857.5115 102.0869 -212505.3849 17918.0284 0.0000 0.0000 34450.0788 -155698.6400 298.2370 -190148.7189 -155606.6029 298.8459 -220.8397 -190.3790 563600.1027 -0.9869 -1.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1320000 WRITING COORDINATES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3435.78 LDB: ============== END OF LOAD BALANCING =============== 3435.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3435.78 LDB: ============= START OF LOAD BALANCING ============== 3436.04 LDB: Largest compute 5796 load 0.024581 is 20.6% of average load 0.119480 LDB: Average compute 0.001358 is 1.1% of average load 0.119480 LDB: TIME 3436.04 LOAD: AVG 0.11948 MAX 0.170041 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.543 MB LDB: TIME 3436.04 LOAD: AVG 0.11948 MAX 0.170041 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.547 MB LDB: TIME 3436.04 LOAD: AVG 0.11948 MAX 0.170041 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3436.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3436.05 PRESSURE: 1321000 159.684 50.2275 142.243 50.2264 41.7381 142.723 142.243 142.725 53.4751 GPRESSURE: 1321000 195.748 -10.3275 147.928 -0.827231 112.67 168.115 164.548 137.292 47.4852 PRESSAVG: 1321000 14.0491 -4.68264 -31.0034 -4.68263 -0.208402 0.408858 -31.0035 0.408862 8.32665 GPRESSAVG: 1321000 13.7283 -4.91435 -30.8982 -4.8912 -0.148893 0.140957 -31.0813 0.296815 8.36362 TIMING: 1321000 CPU: 3434.34, 0.00266152/step Wall: 3434.34, 0.00266152/step, 6.41647 hours remaining, 205.339844 MB of memory in use. ENERGY: 1321000 637.7417 1852.3441 1822.1839 108.0755 -213522.1205 18343.0671 0.0000 0.0000 34650.1569 -156108.5513 299.9691 -190758.7082 -156014.5300 298.7330 84.9657 118.6344 561039.3268 7.3891 7.3143 PRESSURE: 1322000 -2.90553 38.1208 -106.471 38.1209 51.5582 -82.0623 -106.471 -82.0626 -294.815 GPRESSURE: 1322000 23.2866 64.7694 5.28001 78.6086 83.7848 -37.0589 -139.147 -150.614 -245.179 PRESSAVG: 1322000 0.400589 9.15943 0.998483 9.1594 -0.0296564 5.9803 0.998494 5.98031 -7.47339 GPRESSAVG: 1322000 0.683995 9.44768 1.02055 9.39242 -0.0644813 5.79813 1.10879 6.1092 -7.59293 TIMING: 1322000 CPU: 3436.93, 0.00258198/step Wall: 3436.93, 0.00258198/step, 6.224 hours remaining, 205.796875 MB of memory in use. ENERGY: 1322000 608.4080 1868.8524 1829.8669 114.8382 -212851.4131 18025.9031 0.0000 0.0000 34789.2994 -155614.2451 301.1736 -190403.5445 -155515.0052 299.1003 -82.0542 -46.0360 563752.4085 -2.3675 -2.3245 PRESSURE: 1323000 -5.31659 -5.46978 25.3421 -5.47021 43.4229 111.949 25.3417 111.95 -304.795 GPRESSURE: 1323000 -59.135 -84.3698 35.7939 68.6999 48.1214 46.4736 19.8714 99.6998 -163.403 PRESSAVG: 1323000 35.0726 23.7097 -7.03339 23.7097 -5.44267 20.9783 -7.0334 20.9783 -28.8579 GPRESSAVG: 1323000 35.0546 23.7815 -7.25845 23.7848 -5.27308 21.308 -7.09926 20.6231 -28.8212 TIMING: 1323000 CPU: 3439.5, 0.00257272/step Wall: 3439.5, 0.00257272/step, 6.20098 hours remaining, 205.796875 MB of memory in use. ENERGY: 1323000 632.8808 1916.9498 1844.8167 110.3830 -212981.5998 18036.8639 0.0000 0.0000 34850.3291 -155589.3765 301.7020 -190439.7056 -155490.1870 299.4207 -88.8961 -58.1390 562697.5277 0.2574 0.3201 PRESSURE: 1324000 -25.3973 -39.2992 -162.759 -39.3003 -220.674 -31.6751 -162.759 -31.6763 -113.909 GPRESSURE: 1324000 -41.4787 -74.6407 -195.298 9.89033 -184.449 -106.01 -183.369 -64.3217 -43.3387 PRESSAVG: 1324000 49.2286 0.260977 26.1605 0.260982 -15.547 25.7774 26.1605 25.7774 -43.9983 GPRESSAVG: 1324000 49.2357 0.371686 26.1842 -0.488738 -15.551 25.6124 25.582 25.7186 -43.9852 TIMING: 1324000 CPU: 3442.08, 0.00257724/step Wall: 3442.08, 0.00257724/step, 6.21115 hours remaining, 205.796875 MB of memory in use. ENERGY: 1324000 687.6682 1873.7760 1809.8888 103.9322 -212938.1669 18069.0624 0.0000 0.0000 34811.2336 -155582.6057 301.3635 -190393.8393 -155479.3083 299.8314 -119.9934 -89.7556 561782.5021 -3.4389 -3.4335 LDB: ============= START OF LOAD BALANCING ============== 3446.1 LDB: ============== END OF LOAD BALANCING =============== 3446.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3446.1 LDB: ============= START OF LOAD BALANCING ============== 3446.36 LDB: Largest compute 5796 load 0.025126 is 21.0% of average load 0.119487 LDB: Average compute 0.001359 is 1.1% of average load 0.119487 LDB: TIME 3446.36 LOAD: AVG 0.119487 MAX 0.168093 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 3446.36 LOAD: AVG 0.119487 MAX 0.168093 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: TIME 3446.36 LOAD: AVG 0.119487 MAX 0.168093 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: ============== END OF LOAD BALANCING =============== 3446.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3446.37 PRESSURE: 1325000 26.2697 5.87786 -37.8335 5.87762 -20.1936 144.137 -37.8333 144.138 -200.855 GPRESSURE: 1325000 74.598 -3.41407 -56.3135 49.5944 14.0987 102.639 68.7205 127.187 -178.802 PRESSAVG: 1325000 11.9265 0.340361 8.64294 0.340355 17.1569 24.4459 8.64297 24.4459 -6.17969 GPRESSAVG: 1325000 11.9902 0.449041 8.46169 1.26442 17.3154 24.5092 8.69342 24.1624 -6.45669 TIMING: 1325000 CPU: 3444.66, 0.00258065/step Wall: 3444.66, 0.00258065/step, 6.21864 hours remaining, 204.566406 MB of memory in use. ENERGY: 1325000 638.1476 1898.6920 1869.2504 96.3741 -212502.9612 17990.1168 0.0000 0.0000 34573.5264 -155436.8539 299.3057 -190010.3803 -155330.5500 300.2240 -64.9262 -30.0350 562834.1926 7.6346 7.6163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1325000 WRITING COORDINATES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1326000 105.923 -39.5631 -71.2109 -39.5646 -16.0898 -14.8689 -71.2101 -14.868 -101.979 GPRESSURE: 1326000 145.974 6.48732 -72.9752 -68.3354 9.91815 -11.8036 38.5899 54.5414 -72.6299 PRESSAVG: 1326000 18.0009 -10.8871 10.2477 -10.8871 4.5316 -7.65107 10.2477 -7.65112 -18.8811 GPRESSAVG: 1326000 18.3957 -10.7101 10.503 -11.4 4.40683 -7.66876 10.0512 -7.28445 -18.908 TIMING: 1326000 CPU: 3447.24, 0.00258424/step Wall: 3447.24, 0.00258424/step, 6.22659 hours remaining, 204.769531 MB of memory in use. ENERGY: 1326000 617.4275 1877.1931 1868.9938 100.3266 -212839.1610 18251.0006 0.0000 0.0000 34470.2506 -155653.9688 298.4116 -190124.2193 -155559.9749 299.9973 -4.0485 27.7542 563327.7816 1.2171 1.2982 PRESSURE: 1327000 -180.024 -60.9998 -222.272 -60.999 -191.731 -20.2005 -222.271 -20.2013 90.4467 GPRESSURE: 1327000 -126.696 -79.3486 -261.221 18.6306 -161.168 50.9336 -187.522 4.40042 105.115 PRESSAVG: 1327000 23.5714 12.358 -26.3974 12.358 -9.99615 14.209 -26.3974 14.2089 -14.3334 GPRESSAVG: 1327000 23.4402 12.0036 -26.5177 12.4292 -9.71343 13.9605 -26.0141 14.3567 -14.3815 TIMING: 1327000 CPU: 3449.81, 0.00257065/step Wall: 3449.81, 0.00257065/step, 6.19313 hours remaining, 204.769531 MB of memory in use. ENERGY: 1327000 661.9203 1827.3469 1845.3099 116.7879 -212954.3019 18129.8753 0.0000 0.0000 34661.2848 -155711.7766 300.0654 -190373.0615 -155613.9064 299.5900 -93.7695 -60.9164 561239.3956 -0.2527 -0.2182 PRESSURE: 1328000 0.847036 25.0238 -92.9798 25.0232 236.106 78.5458 -92.9801 78.5461 -140.792 GPRESSURE: 1328000 54.3999 89.9202 -133.809 -69.3932 234.786 131.422 -121.997 16.9031 -98.4573 PRESSAVG: 1328000 48.977 -30.6228 2.27492 -30.6228 -23.7965 -9.13793 2.27488 -9.13793 -10.1127 GPRESSAVG: 1328000 48.8592 -30.4185 1.7672 -30.2965 -23.9633 -8.87899 1.97035 -9.32612 -10.0533 TIMING: 1328000 CPU: 3452.38, 0.00257147/step Wall: 3452.38, 0.00257147/step, 6.19438 hours remaining, 204.769531 MB of memory in use. ENERGY: 1328000 657.9296 1940.4761 1842.3754 118.6670 -212989.2403 18319.0300 0.0000 0.0000 34460.2782 -155650.4840 298.3253 -190110.7622 -155557.3732 299.7186 32.0539 63.5760 562471.9902 5.0226 4.9475 LDB: ============= START OF LOAD BALANCING ============== 3456.4 LDB: ============== END OF LOAD BALANCING =============== 3456.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3456.41 LDB: ============= START OF LOAD BALANCING ============== 3456.66 LDB: Largest compute 5796 load 0.024991 is 20.9% of average load 0.119430 LDB: Average compute 0.001361 is 1.1% of average load 0.119430 LDB: TIME 3456.67 LOAD: AVG 0.11943 MAX 0.171283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.516 MB LDB: TIME 3456.67 LOAD: AVG 0.11943 MAX 0.171283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.535 MB LDB: TIME 3456.67 LOAD: AVG 0.11943 MAX 0.171283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.535 MB LDB: ============== END OF LOAD BALANCING =============== 3456.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3456.67 PRESSURE: 1329000 -95.4918 -71.5237 -127.959 -71.5241 31.6998 54.2138 -127.959 54.2112 25.4875 GPRESSURE: 1329000 -33.0767 -78.5927 -108.733 -48.4325 73.1084 13.1729 -155.389 108.464 17.3006 PRESSAVG: 1329000 -19.6067 5.73362 -17.9871 5.73366 -15.9039 -20.3147 -17.9871 -20.3147 35.3414 GPRESSAVG: 1329000 -19.6584 5.20053 -17.6911 5.18904 -15.9789 -20.6872 -17.8487 -20.2871 35.4304 TIMING: 1329000 CPU: 3454.96, 0.00258106/step Wall: 3454.96, 0.00258106/step, 6.21677 hours remaining, 205.027344 MB of memory in use. ENERGY: 1329000 663.4722 1915.5097 1850.2473 115.7641 -212796.9119 18240.6369 0.0000 0.0000 34505.0830 -155506.1987 298.7132 -190011.2818 -155413.0978 299.2936 -12.7682 19.1108 563657.7479 -0.0564 -0.0690 PRESSURE: 1330000 -80.5377 35.9893 -41.5417 35.9899 241.204 11.1446 -41.5419 11.1442 75.3662 GPRESSURE: 1330000 -54.7663 52.0506 -38.5141 68.8537 359.353 4.27395 -61.8677 25.5354 32.3936 PRESSAVG: 1330000 -33.5054 -35.6308 -15.2893 -35.6307 -2.2399 20.8273 -15.2894 20.8273 46.3988 GPRESSAVG: 1330000 -33.6161 -35.497 -15.371 -35.6156 -1.86176 20.9778 -15.4078 20.8258 46.3187 TIMING: 1330000 CPU: 3457.54, 0.00257459/step Wall: 3457.54, 0.00257459/step, 6.20048 hours remaining, 205.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330000 634.6237 1828.6131 1865.9908 107.0218 -213088.2690 18430.4582 0.0000 0.0000 34500.5203 -155721.0411 298.6737 -190221.5614 -155626.7839 299.1118 78.6774 112.3268 562725.2017 3.5512 3.6136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1330000 WRITING COORDINATES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1331000 258.906 188.114 95.703 188.114 56.2312 -108.719 95.7026 -108.72 -26.1431 GPRESSURE: 1331000 270.328 243.477 72.5007 107.67 114.869 -150.337 126.973 -107.753 2.17454 PRESSAVG: 1331000 13.5798 13.9207 -3.92924 13.9207 8.04655 -18.0846 -3.92925 -18.0845 -11.2784 GPRESSAVG: 1331000 13.6546 14.2482 -4.087 13.8836 7.74944 -18.0985 -3.77446 -17.9851 -11.0563 TIMING: 1331000 CPU: 3460.18, 0.00263911/step Wall: 3460.18, 0.00263911/step, 6.35513 hours remaining, 205.152344 MB of memory in use. ENERGY: 1331000 613.4515 1924.2329 1825.6358 122.1581 -213197.5330 18476.0012 0.0000 0.0000 34307.7529 -155928.3005 297.0049 -190236.0535 -155838.5679 299.4327 96.3313 129.1239 562583.9945 3.4493 3.4492 PRESSURE: 1332000 -65.0674 112.949 -93.151 112.949 -212.287 82.8919 -93.1519 82.8903 157.291 GPRESSURE: 1332000 -36.3635 122.518 -23.1297 104.243 -154.884 56.8736 -47.2406 144.938 166.587 PRESSAVG: 1332000 -9.77041 -1.69426 -14.6762 -1.69429 33.3369 -0.482403 -14.6761 -0.482408 -14.647 GPRESSAVG: 1332000 -10.0578 -1.9981 -14.7096 -1.47987 33.5259 -0.496676 -14.884 -0.549268 -14.6682 TIMING: 1332000 CPU: 3462.75, 0.00257297/step Wall: 3462.75, 0.00257297/step, 6.19514 hours remaining, 205.152344 MB of memory in use. ENERGY: 1332000 655.1928 1892.0392 1827.5682 108.2044 -213132.4947 18210.0576 0.0000 0.0000 34546.8113 -155892.6212 299.0744 -190439.4325 -155791.0843 299.3038 -40.0212 -8.2203 561538.6534 2.9731 2.9333 LDB: ============= START OF LOAD BALANCING ============== 3466.77 LDB: ============== END OF LOAD BALANCING =============== 3466.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3466.78 LDB: ============= START OF LOAD BALANCING ============== 3467.03 LDB: Largest compute 5796 load 0.026518 is 22.2% of average load 0.119453 LDB: Average compute 0.001360 is 1.1% of average load 0.119453 LDB: TIME 3467.04 LOAD: AVG 0.119453 MAX 0.169573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.895 MB LDB: TIME 3467.04 LOAD: AVG 0.119453 MAX 0.169573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.895 MB LDB: TIME 3467.04 LOAD: AVG 0.119453 MAX 0.169573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3467.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3467.04 PRESSURE: 1333000 -100.418 -251.818 17.367 -251.819 -261.395 -34.4513 17.3665 -34.4528 -198.275 GPRESSURE: 1333000 -59.2148 -321.429 5.15932 -202.813 -320.156 33.9872 10.363 -128.98 -68.4761 PRESSAVG: 1333000 -7.6204 -9.65733 7.07801 -9.65732 -4.88192 10.8871 7.078 10.8871 32.2927 GPRESSAVG: 1333000 -7.4311 -9.54484 7.0194 -9.64533 -4.85139 11.1783 7.19338 10.8739 32.2278 TIMING: 1333000 CPU: 3465.34, 0.0025845/step Wall: 3465.34, 0.0025845/step, 6.22219 hours remaining, 205.539062 MB of memory in use. ENERGY: 1333000 692.9184 1912.8146 1857.8330 110.4574 -212929.3055 18006.6160 0.0000 0.0000 34422.7945 -155925.8716 298.0008 -190348.6660 -155835.2957 298.7960 -186.6961 -149.2824 563072.2176 6.5968 6.6484 PRESSURE: 1334000 106.844 84.8222 -126.781 84.8214 108.567 -124.707 -126.78 -124.707 99.5736 GPRESSURE: 1334000 123.51 78.1873 -153.646 141.989 141.367 -108.967 -115.621 -77.3889 136.754 PRESSAVG: 1334000 -30.0813 -35.6624 11.9086 -35.6624 41.3043 -9.58535 11.9086 -9.58534 -10.4252 GPRESSAVG: 1334000 -29.8854 -35.6668 12.074 -35.4664 41.0931 -9.38746 11.769 -9.83877 -10.2746 TIMING: 1334000 CPU: 3467.92, 0.00258508/step Wall: 3467.92, 0.00258508/step, 6.22287 hours remaining, 205.605469 MB of memory in use. ENERGY: 1334000 645.0097 1925.8736 1831.5922 98.8250 -213192.1183 18366.1151 0.0000 0.0000 34730.8699 -155593.8329 300.6678 -190324.7028 -155500.4870 299.3448 104.9950 133.8770 561821.4929 0.2659 0.3110 PRESSURE: 1335000 -62.7557 119.582 -13.0038 119.582 -72.4424 -93.8873 -13.0026 -93.8871 -6.9471 GPRESSURE: 1335000 11.7194 166.76 -77.5182 58.3909 -93.3911 -122.123 -10.5437 -113.718 40.9048 PRESSAVG: 1335000 0.070378 -10.5398 8.74091 -10.5398 10.8399 -6.27528 8.74093 -6.27531 8.95611 GPRESSAVG: 1335000 -0.0981088 -10.3247 8.58147 -10.942 10.9069 -6.36282 9.20385 -6.11527 8.90747 TIMING: 1335000 CPU: 3470.5, 0.00257501/step Wall: 3470.5, 0.00257501/step, 6.19791 hours remaining, 205.605469 MB of memory in use. ENERGY: 1335000 670.3595 1911.4357 1826.6728 110.7776 -213083.6071 18331.4197 0.0000 0.0000 34565.4322 -155667.5094 299.2356 -190232.9417 -155578.1803 299.2431 -47.3817 -13.5890 562242.9091 6.6221 6.5721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1335000 WRITING COORDINATES TO RESTART FILE AT STEP 1335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1336000 -78.3646 36.8698 114.063 36.8701 158.479 71.1563 114.064 71.1568 29.2686 GPRESSURE: 1336000 -43.6546 41.0101 57.639 31.204 180.826 104.086 107.283 -2.71052 75.1686 PRESSAVG: 1336000 -29.5225 -17.0803 25.2787 -17.0803 -6.039 -13.8167 25.2787 -13.8167 34.8929 GPRESSAVG: 1336000 -29.2591 -17.0823 25.7311 -16.7075 -6.00759 -14.2181 25.235 -13.2967 34.8602 TIMING: 1336000 CPU: 3473.1, 0.00260552/step Wall: 3473.1, 0.00260552/step, 6.27062 hours remaining, 205.605469 MB of memory in use. ENERGY: 1336000 639.0977 1890.5137 1845.8324 108.7709 -212381.5683 18058.7709 0.0000 0.0000 34369.3946 -155469.1882 297.5385 -189838.5828 -155382.6543 299.3267 36.4609 70.7799 562336.7908 -0.2229 -0.1355 LDB: ============= START OF LOAD BALANCING ============== 3477.12 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3477.12 LDB: =============== DONE WITH MIGRATION ================ 3477.12 LDB: ============= START OF LOAD BALANCING ============== 3477.38 LDB: Largest compute 5796 load 0.025157 is 21.1% of average load 0.119508 LDB: Average compute 0.001362 is 1.1% of average load 0.119508 LDB: TIME 3477.38 LOAD: AVG 0.119508 MAX 0.171077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.312 MB LDB: TIME 3477.38 LOAD: AVG 0.119508 MAX 0.171077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.312 MB LDB: TIME 3477.38 LOAD: AVG 0.119508 MAX 0.171077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.312 MB LDB: ============== END OF LOAD BALANCING =============== 3477.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3477.39 PRESSURE: 1337000 -77.0587 110.278 -16.2711 110.277 99.6498 -61.3696 -16.2699 -61.3689 -69.8878 GPRESSURE: 1337000 -58.4195 -9.22984 34.2329 165.971 190.397 -70.0701 24.5532 -14.0708 -69.3776 PRESSAVG: 1337000 -0.911464 2.93495 7.07684 2.93503 21.1441 -4.81589 7.07686 -4.81587 -33.6482 GPRESSAVG: 1337000 -0.850909 2.43797 6.8745 3.56338 21.3738 -4.48487 7.218 -5.06874 -33.7712 TIMING: 1337000 CPU: 3475.69, 0.00259165/step Wall: 3475.69, 0.00259165/step, 6.23651 hours remaining, 206.371094 MB of memory in use. ENERGY: 1337000 647.2270 1836.7521 1822.2532 109.3436 -213039.6965 18368.7252 0.0000 0.0000 34479.7822 -155775.6132 298.4941 -190255.3954 -155680.2510 299.2044 -15.7656 20.8667 562848.5678 -4.4718 -4.4161 PRESSURE: 1338000 144.898 1.48176 221.375 1.48183 57.3716 49.6625 221.376 49.6612 -118.787 GPRESSURE: 1338000 143.715 -83.6652 227.358 62.9815 107.814 137.613 192.468 -2.59345 -63.2637 PRESSAVG: 1338000 -13.1687 20.8928 -15.8531 20.8927 14.9668 -15.1755 -15.8531 -15.1755 -4.96396 GPRESSAVG: 1338000 -13.315 21.5143 -15.5823 19.8816 15.1425 -15.0632 -16.1341 -15.7205 -4.72553 TIMING: 1338000 CPU: 3478.27, 0.00257492/step Wall: 3478.27, 0.00257492/step, 6.19554 hours remaining, 206.371094 MB of memory in use. ENERGY: 1338000 634.7244 1882.7600 1808.5327 110.5580 -213217.6560 18166.9250 0.0000 0.0000 34576.0568 -156038.0991 299.3276 -190614.1560 -155946.3397 298.6319 27.8274 62.7551 561861.6289 -1.0553 -0.9660 PRESSURE: 1339000 -221.244 84.027 98.9556 84.0277 61.1959 -88.8044 98.9548 -88.8038 65.9179 GPRESSURE: 1339000 -168.536 119.376 51.2965 109.244 117.013 -73.0877 91.7643 -102.221 62.0637 PRESSAVG: 1339000 -35.2381 31.0798 -20.9801 31.0799 -8.54673 -17.7608 -20.9801 -17.7608 29.0609 GPRESSAVG: 1339000 -35.2253 30.4122 -21.398 31.9788 -8.89496 -17.9666 -20.6164 -17.4511 29.2243 TIMING: 1339000 CPU: 3480.84, 0.00257376/step Wall: 3480.84, 0.00257376/step, 6.19205 hours remaining, 206.371094 MB of memory in use. ENERGY: 1339000 585.5456 1867.0969 1832.2952 108.9974 -212897.1340 18201.0039 0.0000 0.0000 34608.1959 -155693.9991 299.6058 -190302.1950 -155588.3881 298.8032 -31.3766 3.5135 562033.5109 -4.9080 -4.9653 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1340000 WRITING COORDINATES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1340000 -200.808 63.6513 -40.2387 63.6508 -133.147 -26.3193 -40.2387 -26.3211 4.25286 GPRESSURE: 1340000 -117.033 46.0866 6.11314 15.7095 -116.396 -11.437 8.36813 42.3324 0.00690912 PRESSAVG: 1340000 41.6583 6.04501 -35.972 6.04502 -3.74857 11.391 -35.972 11.3911 -28.9305 GPRESSAVG: 1340000 41.562 6.41978 -35.786 5.54362 -3.59708 11.2413 -36.0888 11.2357 -29.0176 TIMING: 1340000 CPU: 3483.44, 0.00259366/step Wall: 3483.44, 0.00259366/step, 6.23919 hours remaining, 206.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340000 660.1847 1880.8789 1809.6489 121.9647 -212879.1213 18243.2726 0.0000 0.0000 34579.1438 -155584.0276 299.3543 -190163.1714 -155488.4562 299.6700 -109.9006 -77.8075 564496.3819 2.9931 2.9824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1340000 LDB: ============= START OF LOAD BALANCING ============== 3487.46 LDB: ============== END OF LOAD BALANCING =============== 3487.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3487.46 LDB: ============= START OF LOAD BALANCING ============== 3487.72 LDB: Largest compute 5796 load 0.024980 is 20.9% of average load 0.119504 LDB: Average compute 0.001362 is 1.1% of average load 0.119504 LDB: TIME 3487.73 LOAD: AVG 0.119504 MAX 0.172837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.961 MB LDB: TIME 3487.73 LOAD: AVG 0.119504 MAX 0.172837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.965 MB LDB: TIME 3487.73 LOAD: AVG 0.119504 MAX 0.172837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3487.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3487.73 PRESSURE: 1341000 135.51 144.985 26.5056 144.986 -73.7616 16.6309 26.5054 16.6315 -88.4553 GPRESSURE: 1341000 199.39 196.616 -7.48591 83.1042 -43.7004 51.8223 4.42149 94.7371 -65.7546 PRESSAVG: 1341000 1.27492 2.84832 16.0026 2.8483 5.55009 -20.7874 16.0025 -20.7875 -18.7241 GPRESSAVG: 1341000 1.04545 2.77805 15.7024 2.97831 5.33028 -21.0997 15.9062 -20.2333 -18.6609 TIMING: 1341000 CPU: 3486.03, 0.00259365/step Wall: 3486.03, 0.00259365/step, 6.23845 hours remaining, 205.210938 MB of memory in use. ENERGY: 1341000 625.7251 1881.4075 1822.8557 98.2503 -212757.0320 18168.3870 0.0000 0.0000 34595.3446 -155565.0618 299.4946 -190160.4063 -155473.0010 299.3283 -8.9023 29.9782 561699.8952 -3.9664 -4.0950 PRESSURE: 1342000 -38.2881 59.5439 -143.286 59.5434 -10.566 -43.1422 -143.286 -43.142 -248.996 GPRESSURE: 1342000 31.8171 14.5883 -210.952 15.2482 -18.3899 -22.3014 -96.0197 -101.011 -205.741 PRESSAVG: 1342000 24.49 -3.29169 -17.5027 -3.29169 -8.99739 6.84616 -17.5027 6.84618 -7.95235 GPRESSAVG: 1342000 24.8618 -3.55292 -17.2199 -2.80278 -9.19228 7.01782 -17.889 6.19775 -7.81395 TIMING: 1342000 CPU: 3488.6, 0.00257151/step Wall: 3488.6, 0.00257151/step, 6.18447 hours remaining, 205.210938 MB of memory in use. ENERGY: 1342000 617.9979 1869.7077 1815.6980 104.3546 -212513.8999 17825.1780 0.0000 0.0000 34443.2881 -155837.6758 298.1782 -190280.9638 -155743.3528 299.8321 -99.2832 -64.1045 562614.5931 2.5134 2.6185 PRESSURE: 1343000 227.908 -102.771 27.7281 -102.771 -93.5796 -21.9749 27.728 -21.9743 41.2835 GPRESSURE: 1343000 214.436 -107.458 -11.518 -161.164 -10.6583 -18.3754 -48.9115 -9.6681 71.136 PRESSAVG: 1343000 12.564 -14.369 -25.517 -14.369 -10.0187 -26.0033 -25.517 -26.0033 -9.03925 GPRESSAVG: 1343000 12.2697 -14.0878 -25.8783 -14.6677 -9.7461 -26.1841 -24.9817 -25.6011 -9.31728 TIMING: 1343000 CPU: 3491.18, 0.00257455/step Wall: 3491.18, 0.00257455/step, 6.19108 hours remaining, 205.210938 MB of memory in use. ENERGY: 1343000 632.9799 1804.0417 1781.6303 102.3357 -212870.0807 18159.7538 0.0000 0.0000 34424.6003 -155964.7389 298.0164 -190389.3392 -155880.0992 298.4604 58.5374 91.6380 561046.0101 -2.1647 -2.2646 PRESSURE: 1344000 -205.73 51.5509 -128.555 51.5509 158.516 -99.111 -128.555 -99.1117 -30.2892 GPRESSURE: 1344000 -182.62 107.769 -219.71 -8.63562 175.795 -99.2292 -35.3943 -104.214 43.5546 PRESSAVG: 1344000 25.732 11.6076 -2.26752 11.6076 -38.6727 14.5342 -2.26752 14.5342 7.6351 GPRESSAVG: 1344000 25.8329 11.5887 -1.95065 11.5292 -38.8089 14.7147 -2.6348 14.4603 7.76203 TIMING: 1344000 CPU: 3493.75, 0.0025782/step Wall: 3493.75, 0.0025782/step, 6.19914 hours remaining, 205.210938 MB of memory in use. ENERGY: 1344000 636.0090 1874.6790 1833.2672 114.5256 -212910.8783 18389.9292 0.0000 0.0000 34754.1201 -155308.3481 300.8691 -190062.4682 -155212.7882 298.8946 -25.8343 12.2430 563718.9841 -1.7685 -1.7380 LDB: ============= START OF LOAD BALANCING ============== 3497.78 LDB: ============== END OF LOAD BALANCING =============== 3497.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3497.78 LDB: ============= START OF LOAD BALANCING ============== 3498.04 LDB: Largest compute 5796 load 0.025770 is 21.6% of average load 0.119434 LDB: Average compute 0.001354 is 1.1% of average load 0.119434 LDB: TIME 3498.04 LOAD: AVG 0.119434 MAX 0.173581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.98 MB LDB: TIME 3498.04 LOAD: AVG 0.119434 MAX 0.173581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: TIME 3498.04 LOAD: AVG 0.119434 MAX 0.173581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3498.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3498.05 PRESSURE: 1345000 44.7062 12.2616 119.783 12.2612 174.679 -22.2711 119.783 -22.2712 -168.154 GPRESSURE: 1345000 52.3899 92.3758 143.265 17.5717 222.832 -84.0663 76.9264 21.488 -117.745 PRESSAVG: 1345000 -1.07957 11.2369 -51.6994 11.237 14.9173 -11.141 -51.6994 -11.141 -18.4707 GPRESSAVG: 1345000 -1.4749 11.559 -51.2802 11.3034 15.1267 -11.2589 -52.0309 -11.2191 -18.2313 TIMING: 1345000 CPU: 3496.34, 0.00259121/step Wall: 3496.34, 0.00259121/step, 6.2297 hours remaining, 206.351562 MB of memory in use. ENERGY: 1345000 651.0168 1838.8763 1829.5379 117.6128 -212600.5770 18141.4922 0.0000 0.0000 34686.1419 -155335.8991 300.2806 -190022.0410 -155242.0411 300.1924 17.0771 52.4926 563861.1372 -1.5443 -1.5265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1345000 WRITING COORDINATES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1346000 -27.9575 34.6964 195.69 34.6963 -241.136 -50.1239 195.689 -50.1243 -169.375 GPRESSURE: 1346000 -23.7267 57.3457 312.656 72.1615 -209.629 -112.866 133.263 -50.3449 -112.939 PRESSAVG: 1346000 25.0581 41.2132 27.0439 41.2132 -16.1256 -6.73567 27.0439 -6.73567 3.0479 GPRESSAVG: 1346000 25.1926 40.9737 26.74 41.0626 -16.2169 -6.23969 27.1759 -7.05383 2.99826 TIMING: 1346000 CPU: 3499.01, 0.00266415/step Wall: 3499.01, 0.00266415/step, 6.40433 hours remaining, 206.351562 MB of memory in use. ENERGY: 1346000 634.2285 1856.1634 1813.2372 93.9484 -212475.6313 18045.9483 0.0000 0.0000 34432.2167 -155599.8888 298.0823 -190032.1056 -155500.1923 299.6423 -146.1563 -115.4316 563931.2762 3.9935 3.9913 PRESSURE: 1347000 -53.4688 -44.2806 -9.29844 -44.2799 -55.8255 70.7761 -9.29802 70.7752 47.1586 GPRESSURE: 1347000 -3.76879 17.6757 -121.096 14.4439 12.4745 76.1598 0.319137 81.4004 30.4818 PRESSAVG: 1347000 20.649 -25.8624 -10.3928 -25.8624 -16.4777 6.77646 -10.3928 6.77648 5.05537 GPRESSAVG: 1347000 20.5653 -25.6124 -10.0609 -26.0278 -16.4195 6.48579 -10.6968 6.90843 4.97439 TIMING: 1347000 CPU: 3501.58, 0.00257117/step Wall: 3501.58, 0.00257117/step, 6.18009 hours remaining, 206.351562 MB of memory in use. ENERGY: 1347000 624.1907 1884.8348 1823.1042 112.2964 -212891.6486 18091.8246 0.0000 0.0000 34532.3088 -155823.0890 298.9489 -190355.3979 -155722.0662 298.9934 -20.7119 13.0625 561952.7962 3.0756 3.0401 PRESSURE: 1348000 -217.605 109.864 -46.1626 109.864 -137.485 -20.6255 -46.1623 -20.6251 -162.141 GPRESSURE: 1348000 -177.488 6.208 -37.4237 181.975 -128.613 -48.1974 -115.146 -23.3481 -108.981 PRESSAVG: 1348000 -18.6061 18.176 11.9932 18.1759 18.1391 25.3379 11.9931 25.3379 -4.1436 GPRESSAVG: 1348000 -18.1151 18.1063 11.9346 18.5631 17.889 25.1933 12.4942 25.5839 -4.23874 TIMING: 1348000 CPU: 3504.16, 0.00257682/step Wall: 3504.16, 0.00257682/step, 6.19295 hours remaining, 206.351562 MB of memory in use. ENERGY: 1348000 651.0243 1880.4485 1806.8362 107.9174 -212571.5646 17817.6410 0.0000 0.0000 34414.3352 -155893.3620 297.9275 -190307.6973 -155796.3925 298.7406 -172.4104 -138.3605 561857.2381 -1.5369 -1.4883 LDB: ============= START OF LOAD BALANCING ============== 3508.18 LDB: ============== END OF LOAD BALANCING =============== 3508.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3508.18 LDB: ============= START OF LOAD BALANCING ============== 3508.44 LDB: Largest compute 5796 load 0.024999 is 20.9% of average load 0.119370 LDB: Average compute 0.001353 is 1.1% of average load 0.119370 LDB: TIME 3508.44 LOAD: AVG 0.11937 MAX 0.17136 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.855 MB LDB: TIME 3508.44 LOAD: AVG 0.11937 MAX 0.17136 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.855 MB LDB: TIME 3508.44 LOAD: AVG 0.11937 MAX 0.17136 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.855 MB LDB: ============== END OF LOAD BALANCING =============== 3508.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3508.45 PRESSURE: 1349000 -3.8275 106.718 13.1482 106.718 -206.547 75.5702 13.1489 75.5712 -13.369 GPRESSURE: 1349000 31.6868 132.86 58.3758 92.5923 -189.48 27.5102 -22.6941 160.511 31.3491 PRESSAVG: 1349000 -2.89237 -8.42878 19.0761 -8.42879 1.15156 24.0843 19.0761 24.0843 3.03808 GPRESSAVG: 1349000 -2.73111 -8.27107 19.0237 -8.86247 1.176 24.4751 18.9676 24.0146 2.82732 TIMING: 1349000 CPU: 3506.74, 0.00258513/step Wall: 3506.74, 0.00258513/step, 6.2122 hours remaining, 205.914062 MB of memory in use. ENERGY: 1349000 678.9981 1874.0155 1833.3033 104.3108 -212874.0977 18134.8731 0.0000 0.0000 34476.7563 -155771.8405 298.4679 -190248.5968 -155686.5684 298.7448 -74.5813 -42.1482 561554.8253 0.4324 0.4241 PRESSURE: 1350000 16.2051 51.2107 100.3 51.209 -59.9624 -30.686 100.299 -30.6849 -169.522 GPRESSURE: 1350000 62.8772 33.6048 141.464 93.252 -17.8735 19.6555 52.033 -45.3117 -155.746 PRESSAVG: 1350000 -0.260101 24.308 22.2496 24.308 -13.3692 -9.5151 22.2496 -9.5151 17.6619 GPRESSAVG: 1350000 -0.455789 23.7154 22.7495 24.5557 -13.1272 -9.72187 22.2483 -9.5234 17.6031 TIMING: 1350000 CPU: 3509.31, 0.00256964/step Wall: 3509.31, 0.00256964/step, 6.17428 hours remaining, 206.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350000 641.9343 1888.9130 1811.2825 109.5077 -213069.2838 18341.0167 0.0000 0.0000 34416.2431 -155860.3866 297.9441 -190276.6297 -155763.7180 298.8075 -71.0930 -36.9141 562260.5806 1.3442 1.3400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1350000 WRITING COORDINATES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1351000 232.461 31.2372 -189.956 31.2356 72.883 49.7455 -189.955 49.7454 -7.39922 GPRESSURE: 1351000 293.741 109.727 -287.494 -72.9269 71.7491 31.3098 -114.117 155.626 27.312 PRESSAVG: 1351000 12.8493 3.15421 12.2158 3.15421 13.9887 -7.93851 12.2158 -7.93848 -3.53591 GPRESSAVG: 1351000 12.6496 3.65262 11.4375 3.20835 13.5966 -7.97493 12.7236 -7.85536 -3.33137 TIMING: 1351000 CPU: 3511.9, 0.00258713/step Wall: 3511.9, 0.00258713/step, 6.21559 hours remaining, 206.242188 MB of memory in use. ENERGY: 1351000 626.0704 1933.8011 1853.7157 113.6715 -213126.2610 18360.6421 0.0000 0.0000 34476.4137 -155761.9466 298.4650 -190238.3603 -155671.8517 298.4634 99.3150 130.9341 563047.1857 7.7674 7.6383 PRESSURE: 1352000 -5.02119 -73.388 -141.237 -73.3883 -3.54272 -19.4525 -141.237 -19.4538 -261.164 GPRESSURE: 1352000 43.7847 -83.3934 -62.2894 -11.5287 42.7606 -25.4928 -136.487 -14.2767 -258.564 PRESSAVG: 1352000 -18.7364 -42.8616 -35.8073 -42.8616 7.50551 -27.9575 -35.8073 -27.9575 14.4613 GPRESSAVG: 1352000 -18.744 -42.7477 -35.274 -42.7468 7.67768 -27.9411 -35.9518 -28.0045 14.3944 TIMING: 1352000 CPU: 3514.48, 0.00258326/step Wall: 3514.48, 0.00258326/step, 6.20556 hours remaining, 206.242188 MB of memory in use. ENERGY: 1352000 610.0073 1933.9948 1840.9212 95.1749 -212782.7013 18036.6789 0.0000 0.0000 34657.8418 -155608.0826 300.0356 -190265.9243 -155509.3614 298.7539 -89.9093 -57.3396 563795.7697 1.0768 1.1094 LDB: ============= START OF LOAD BALANCING ============== 3518.51 LDB: ============== END OF LOAD BALANCING =============== 3518.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3518.51 LDB: ============= START OF LOAD BALANCING ============== 3518.77 LDB: Largest compute 5796 load 0.024623 is 20.6% of average load 0.119505 LDB: Average compute 0.001359 is 1.1% of average load 0.119505 LDB: TIME 3518.77 LOAD: AVG 0.119505 MAX 0.172508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.66 MB LDB: TIME 3518.77 LOAD: AVG 0.119505 MAX 0.172508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.664 MB LDB: TIME 3518.77 LOAD: AVG 0.119505 MAX 0.172508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3518.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3518.78 PRESSURE: 1353000 163.028 -8.01921 41.1205 -8.01987 171.177 -142.078 41.1218 -142.079 222.409 GPRESSURE: 1353000 168.609 -43.9115 -47.3164 6.90618 264.641 -143.259 98.8841 -186.734 215.46 PRESSAVG: 1353000 39.1475 0.965931 6.54518 0.965895 5.20578 -27.0674 6.54514 -27.0674 -29.9619 GPRESSAVG: 1353000 39.2894 0.793872 6.70142 1.39879 5.17096 -27.3206 6.23087 -26.8041 -30.0113 TIMING: 1353000 CPU: 3517.07, 0.0025883/step Wall: 3517.07, 0.0025883/step, 6.21695 hours remaining, 204.257812 MB of memory in use. ENERGY: 1353000 621.2333 1876.5841 1842.8316 113.6852 -212765.8249 18450.4166 0.0000 0.0000 34638.5001 -155222.5740 299.8682 -189861.0741 -155131.4456 299.9774 185.5381 216.2368 562237.5549 4.7971 4.8163 PRESSURE: 1354000 171.177 105.482 -93.0382 105.482 -50.8746 39.4948 -93.0387 39.4937 -200.706 GPRESSURE: 1354000 216.484 150.26 -122.457 54.9318 -4.4348 35.5475 -40.9689 14.1614 -188.505 PRESSAVG: 1354000 -1.73501 16.394 11.6395 16.3939 5.59182 -12.2693 11.6396 -12.2694 -8.88111 GPRESSAVG: 1354000 -1.94669 15.9653 11.9816 16.6866 5.59331 -12.4085 11.4707 -12.4645 -8.76347 TIMING: 1354000 CPU: 3519.64, 0.00257026/step Wall: 3519.64, 0.00257026/step, 6.1729 hours remaining, 204.257812 MB of memory in use. ENERGY: 1354000 603.8167 1851.8936 1851.1541 116.7323 -212754.1891 18129.8029 0.0000 0.0000 34838.3195 -155362.4699 301.5980 -190200.7894 -155263.5773 300.2814 -26.8012 7.8479 564731.5538 -1.6748 -1.7056 PRESSURE: 1355000 316.661 162.875 62.5378 162.875 75.6548 -22.5444 62.5375 -22.5454 163.5 GPRESSURE: 1355000 321.904 170.634 106.554 128.243 138.142 45.2562 34.6491 -83.4678 197.601 PRESSAVG: 1355000 22.0249 -3.00324 -2.1721 -3.00325 -26.6759 0.770631 -2.17208 0.770644 -0.216784 GPRESSAVG: 1355000 22.1375 -2.46738 -3.01783 -3.67071 -26.6883 0.767495 -1.47035 1.13013 -0.147983 TIMING: 1355000 CPU: 3522.22, 0.00257633/step Wall: 3522.22, 0.00257633/step, 6.18677 hours remaining, 204.257812 MB of memory in use. ENERGY: 1355000 634.1164 1923.8530 1799.3636 101.3945 -212903.1970 18339.7832 0.0000 0.0000 34571.9266 -155532.7596 299.2918 -190104.6863 -155438.2748 299.5584 185.2719 219.2159 559965.7726 -1.6226 -1.5663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1355000 WRITING COORDINATES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1356000 -283.896 89.0099 117.073 89.0089 -64.4744 29.1576 117.073 29.1586 182.534 GPRESSURE: 1356000 -277.565 20.0473 120.7 101.798 -23.1919 -22.9286 74.8866 -0.559514 228.694 PRESSAVG: 1356000 19.7331 1.15773 -11.7479 1.15772 9.0014 27.8061 -11.7479 27.806 -26.4228 GPRESSAVG: 1356000 19.7308 1.39402 -11.2819 0.709431 9.13378 27.8797 -12.1246 27.8175 -26.2623 TIMING: 1356000 CPU: 3524.81, 0.00259088/step Wall: 3524.81, 0.00259088/step, 6.221 hours remaining, 204.257812 MB of memory in use. ENERGY: 1356000 614.2396 1944.8891 1833.8832 113.0156 -212753.2989 18143.9539 0.0000 0.0000 34532.9146 -155570.4029 298.9541 -190103.3176 -155467.1754 299.1534 -55.2788 -24.0211 563988.3412 0.7706 0.8674 LDB: ============= START OF LOAD BALANCING ============== 3528.83 LDB: ============== END OF LOAD BALANCING =============== 3528.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3528.83 LDB: ============= START OF LOAD BALANCING ============== 3529.09 LDB: Largest compute 5796 load 0.023646 is 19.8% of average load 0.119442 LDB: Average compute 0.001357 is 1.1% of average load 0.119442 LDB: TIME 3529.09 LOAD: AVG 0.119442 MAX 0.17497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 3529.09 LOAD: AVG 0.119442 MAX 0.17497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.461 MB LDB: TIME 3529.09 LOAD: AVG 0.119442 MAX 0.17497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.461 MB LDB: ============== END OF LOAD BALANCING =============== 3529.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3529.1 PRESSURE: 1357000 -242.656 23.7908 52.0876 23.7919 -56.5343 -17.2611 52.0874 -17.2597 -190.791 GPRESSURE: 1357000 -181.7 -63.9335 -34.468 19.4359 -51.2983 39.7455 134.228 -21.825 -157.577 PRESSAVG: 1357000 -13.5775 8.58621 6.4241 8.5862 32.0156 -23.412 6.42415 -23.412 -12.3107 GPRESSAVG: 1357000 -13.6646 7.74593 6.32099 9.34162 31.8493 -23.1772 6.27374 -23.6089 -12.1636 TIMING: 1357000 CPU: 3527.39, 0.00258069/step Wall: 3527.39, 0.00258069/step, 6.19582 hours remaining, 204.757812 MB of memory in use. ENERGY: 1357000 634.8702 1876.5616 1849.8362 107.4961 -212649.8876 18023.7576 0.0000 0.0000 34495.6721 -155661.6938 298.6317 -190157.3659 -155570.4092 298.9682 -163.3272 -130.1916 564505.6416 2.0425 2.0070 PRESSURE: 1358000 -51.6565 139.209 227.777 139.209 128.509 -70.7401 227.777 -70.7398 141.095 GPRESSURE: 1358000 -34.3842 104.631 139.828 112.498 143.438 32.1057 336.497 -146.867 215.675 PRESSAVG: 1358000 -20.3961 -2.15389 -3.11279 -2.1539 37.195 12.0511 -3.11277 12.0511 -2.47485 GPRESSAVG: 1358000 -20.0952 -2.45459 -2.42087 -2.03128 37.3299 12.0111 -3.20186 11.8845 -2.67466 TIMING: 1358000 CPU: 3529.96, 0.00257436/step Wall: 3529.96, 0.00257436/step, 6.17989 hours remaining, 204.960938 MB of memory in use. ENERGY: 1358000 648.5734 1879.3283 1827.8914 106.2993 -213133.5757 18603.6487 0.0000 0.0000 34512.5862 -155555.2484 298.7781 -190067.8346 -155465.9346 299.0856 72.6491 108.2431 562447.1865 4.7747 4.8533 PRESSURE: 1359000 -89.9643 60.3303 296.64 60.3311 -101.016 -78.1782 296.64 -78.1781 -165.103 GPRESSURE: 1359000 -53.9404 16.6485 256.375 77.4754 -53.438 -7.62073 313.252 -165.588 -145.245 PRESSAVG: 1359000 -15.2947 -8.09872 -28.2953 -8.09869 49.178 8.60773 -28.2953 8.60771 -4.97394 GPRESSAVG: 1359000 -15.2788 -8.17501 -28.6769 -8.02905 49.3472 8.91325 -28.0222 8.61909 -4.97059 TIMING: 1359000 CPU: 3532.54, 0.00257576/step Wall: 3532.54, 0.00257576/step, 6.18253 hours remaining, 204.960938 MB of memory in use. ENERGY: 1359000 654.2312 1905.7648 1846.2180 109.8325 -212413.6235 17774.7498 0.0000 0.0000 34549.6981 -155573.1292 299.0994 -190122.8273 -155481.2592 300.1516 -118.6943 -84.2079 562518.6805 9.6365 9.6993 PRESSURE: 1360000 -233.755 45.6449 -23.6122 45.6451 -210.306 -209.688 -23.6113 -209.687 -148.921 GPRESSURE: 1360000 -218.761 56.458 -19.2611 71.5162 -181.157 -126.17 21.0597 -193.192 -93.7483 PRESSAVG: 1360000 -8.70884 -25.1769 -1.92427 -25.1769 21.8364 14.0899 -1.92426 14.0899 9.00533 GPRESSAVG: 1360000 -8.34409 -24.7789 -2.01707 -25.3029 21.7945 13.5777 -2.00044 14.5341 8.89448 TIMING: 1360000 CPU: 3535.12, 0.00258031/step Wall: 3535.12, 0.00258031/step, 6.19273 hours remaining, 204.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360000 647.6498 1866.2112 1834.5679 113.2871 -212452.4726 17861.3168 0.0000 0.0000 34281.8584 -155847.5813 296.7807 -190129.4398 -155758.4344 298.9710 -197.6608 -164.5554 562480.3410 7.3776 7.4483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1360000 WRITING COORDINATES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3539.22 LDB: ============== END OF LOAD BALANCING =============== 3539.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3539.22 LDB: ============= START OF LOAD BALANCING ============== 3539.48 LDB: Largest compute 5796 load 0.022428 is 18.8% of average load 0.119440 LDB: Average compute 0.001356 is 1.1% of average load 0.119440 LDB: TIME 3539.48 LOAD: AVG 0.11944 MAX 0.173642 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.656 MB LDB: TIME 3539.48 LOAD: AVG 0.11944 MAX 0.173642 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: TIME 3539.48 LOAD: AVG 0.11944 MAX 0.173642 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: ============== END OF LOAD BALANCING =============== 3539.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3539.49 PRESSURE: 1361000 -127.965 -48.0376 -129.794 -48.0375 -130.241 202.185 -129.794 202.185 -103.741 GPRESSURE: 1361000 -69.6635 -62.989 -57.2374 -57.6448 -151.574 252.61 -144.79 170.779 -32.3933 PRESSAVG: 1361000 -19.521 -5.64119 25.2484 -5.6412 -1.31881 15.0713 25.2484 15.0712 18.7809 GPRESSAVG: 1361000 -19.2221 -5.4933 25.7183 -6.23405 -1.48726 15.0026 25.1729 14.9355 18.6151 TIMING: 1361000 CPU: 3537.78, 0.00265878/step Wall: 3537.78, 0.00265878/step, 6.38033 hours remaining, 206.613281 MB of memory in use. ENERGY: 1361000 633.4996 1859.0557 1820.1282 118.5604 -213074.6143 18100.9576 0.0000 0.0000 34600.0693 -155942.3435 299.5355 -190542.4128 -155844.0408 298.7738 -120.6490 -84.5434 562632.4314 -0.6863 -0.6981 PRESSURE: 1362000 72.2488 -47.4072 -28.472 -47.4065 134.613 78.8689 -28.4734 78.869 -261.381 GPRESSURE: 1362000 80.3343 5.77581 15.114 -130.258 240.407 50.1372 49.4002 -4.92149 -270.881 PRESSAVG: 1362000 -8.34875 7.37975 16.4183 7.37974 10.4591 19.3133 16.4184 19.3133 6.23487 GPRESSAVG: 1362000 -8.48791 7.3555 16.3917 7.6655 10.4106 19.498 16.3018 19.3284 6.43902 TIMING: 1362000 CPU: 3540.34, 0.00256687/step Wall: 3540.34, 0.00256687/step, 6.15906 hours remaining, 206.683594 MB of memory in use. ENERGY: 1362000 662.9654 1886.6910 1811.9009 103.8173 -213674.1124 18510.1676 0.0000 0.0000 34520.6640 -156177.9061 298.8480 -190698.5701 -156078.1788 298.4216 -18.1731 16.6201 562769.8031 2.7817 2.7872 PRESSURE: 1363000 -213.761 8.10929 147.35 8.10892 -4.30098 -58.8487 147.349 -58.8492 -133.273 GPRESSURE: 1363000 -182.09 42.1312 162.916 -25.1018 79.589 -87.3608 120.944 -105.449 -141.568 PRESSAVG: 1363000 13.5698 29.8744 30.5801 29.8744 18.6467 -3.10629 30.5801 -3.10625 -29.1222 GPRESSAVG: 1363000 13.6096 29.721 30.6281 30.3847 18.974 -3.41352 30.6517 -3.30386 -29.2257 TIMING: 1363000 CPU: 3542.91, 0.00256822/step Wall: 3542.91, 0.00256822/step, 6.16159 hours remaining, 206.726562 MB of memory in use. ENERGY: 1363000 638.9012 1888.9651 1823.6959 104.7741 -213156.8703 18024.1428 0.0000 0.0000 34587.1737 -156089.2174 299.4238 -190676.3911 -155995.4126 297.6687 -117.1116 -81.3563 561757.0010 1.0314 1.1193 PRESSURE: 1364000 -40.9394 42.9847 28.6491 42.9849 52.7603 45.5961 28.6491 45.5953 -86.7534 GPRESSURE: 1364000 57.8211 26.3833 -52.1017 5.79928 87.0395 11.8719 20.6832 108.009 -123.762 PRESSAVG: 1364000 49.567 -9.25629 -9.90343 -9.25633 -30.2224 -2.83405 -9.9034 -2.83404 -13.3322 GPRESSAVG: 1364000 49.658 -8.84542 -10.1136 -9.59361 -30.0135 -2.99982 -9.85532 -2.86599 -13.3094 TIMING: 1364000 CPU: 3545.48, 0.00257138/step Wall: 3545.48, 0.00257138/step, 6.16845 hours remaining, 206.726562 MB of memory in use. ENERGY: 1364000 637.9428 1891.5883 1823.9306 97.5514 -212998.4992 18236.7685 0.0000 0.0000 34459.7957 -155850.9220 298.3211 -190310.7177 -155757.3356 298.8128 -24.9775 7.0329 563134.6268 2.0041 2.1117 LDB: ============= START OF LOAD BALANCING ============== 3549.51 LDB: ============== END OF LOAD BALANCING =============== 3549.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3549.51 LDB: ============= START OF LOAD BALANCING ============== 3549.77 LDB: Largest compute 5796 load 0.023739 is 19.9% of average load 0.119433 LDB: Average compute 0.001363 is 1.1% of average load 0.119433 LDB: TIME 3549.77 LOAD: AVG 0.119433 MAX 0.173759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.516 MB LDB: TIME 3549.77 LOAD: AVG 0.119433 MAX 0.173759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.52 MB LDB: TIME 3549.77 LOAD: AVG 0.119433 MAX 0.173759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.52 MB LDB: ============== END OF LOAD BALANCING =============== 3549.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3549.78 PRESSURE: 1365000 -125.676 215.623 87.6902 215.622 89.8672 -55.1631 87.69 -55.1628 71.8259 GPRESSURE: 1365000 -96.5099 235.638 62.4144 115.625 114.109 -24.6664 147.819 1.50985 117.182 PRESSAVG: 1365000 -26.0636 17.0406 20.6267 17.0407 -5.96751 -28.2959 20.6267 -28.2959 18.1112 GPRESSAVG: 1365000 -25.7917 16.8437 20.7571 17.7642 -5.85156 -28.0717 20.8961 -27.966 17.8598 TIMING: 1365000 CPU: 3548.07, 0.00258929/step Wall: 3548.07, 0.00258929/step, 6.2107 hours remaining, 207.113281 MB of memory in use. ENERGY: 1365000 615.0290 1914.5278 1841.5611 104.2018 -212551.7900 18046.9319 0.0000 0.0000 34627.3588 -155402.1796 299.7717 -190029.5384 -155307.8713 298.7572 12.0057 44.9272 561555.7742 -4.6400 -4.5945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1365000 WRITING COORDINATES TO RESTART FILE AT STEP 1365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1366000 -7.12779 -75.6237 -71.9374 -75.6219 -55.4214 -103.596 -71.9367 -103.598 -91.0522 GPRESSURE: 1366000 60.3454 -17.4406 -45.6149 -136.168 -76.3477 -90.688 -47.4384 -84.5882 -28.3567 PRESSAVG: 1366000 -15.1268 25.8133 4.43753 25.8134 24.9646 -14.2945 4.43752 -14.2945 -4.26899 GPRESSAVG: 1366000 -15.5334 26.1617 4.12166 25.0367 25.1957 -14.4058 4.26965 -14.3745 -4.21133 TIMING: 1366000 CPU: 3550.66, 0.00258552/step Wall: 3550.66, 0.00258552/step, 6.20094 hours remaining, 207.183594 MB of memory in use. ENERGY: 1366000 669.1536 1883.3230 1873.2902 116.2863 -212753.8835 18044.5513 0.0000 0.0000 34860.0601 -155307.2189 301.7862 -190167.2790 -155206.9401 300.2087 -51.2005 -14.7863 562087.2558 1.8563 1.8170 PRESSURE: 1367000 81.3519 -31.3615 -77.8743 -31.3617 -127.074 -56.0256 -77.8723 -56.0261 -41.3888 GPRESSURE: 1367000 115.89 -77.777 3.92251 -24.2649 -125.142 -72.1625 -119.248 -49.786 12.5666 PRESSAVG: 1367000 8.96546 -0.491392 -21.9286 -0.491412 -13.0856 -24.1676 -21.9285 -24.1676 -4.29205 GPRESSAVG: 1367000 9.46365 -0.953057 -22.0259 -0.592907 -13.6403 -24.2491 -21.5805 -24.4521 -4.04886 TIMING: 1367000 CPU: 3553.23, 0.00256809/step Wall: 3553.23, 0.00256809/step, 6.15841 hours remaining, 207.183594 MB of memory in use. ENERGY: 1367000 625.6757 1826.6940 1806.6060 118.4931 -212900.5113 18051.3838 0.0000 0.0000 34634.6795 -155836.9791 299.8351 -190471.6586 -155740.9706 299.7538 -29.0370 1.1047 560110.4279 -2.8041 -2.7419 PRESSURE: 1368000 -45.1385 -140.778 135.758 -140.778 -197.666 -52.9255 135.758 -52.9266 106.73 GPRESSURE: 1368000 2.26648 -31.1811 167.014 -105.117 -181.714 -124.968 65.3029 40.9557 154.203 PRESSAVG: 1368000 19.9158 3.13738 8.82544 3.13738 -55.4927 -26.627 8.82547 -26.627 42.7816 GPRESSAVG: 1368000 19.7827 2.75619 9.03459 3.44036 -55.228 -26.364 8.92754 -26.2347 42.737 TIMING: 1368000 CPU: 3555.79, 0.00256616/step Wall: 3555.79, 0.00256616/step, 6.15308 hours remaining, 207.183594 MB of memory in use. ENERGY: 1368000 604.8018 1865.2834 1863.4591 109.2418 -212723.1425 18090.9097 0.0000 0.0000 34510.9478 -155678.4990 298.7639 -190189.4468 -155583.8507 299.0761 -45.3584 -8.4148 562918.8564 2.4015 2.4306 LDB: ============= START OF LOAD BALANCING ============== 3559.82 LDB: ============== END OF LOAD BALANCING =============== 3559.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3559.82 LDB: ============= START OF LOAD BALANCING ============== 3560.08 LDB: Largest compute 5796 load 0.024592 is 20.6% of average load 0.119477 LDB: Average compute 0.001365 is 1.1% of average load 0.119477 LDB: TIME 3560.08 LOAD: AVG 0.119477 MAX 0.172515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.574 MB LDB: TIME 3560.08 LOAD: AVG 0.119477 MAX 0.172515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.574 MB LDB: TIME 3560.08 LOAD: AVG 0.119477 MAX 0.172515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.574 MB LDB: ============== END OF LOAD BALANCING =============== 3560.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3560.09 PRESSURE: 1369000 183.75 168.233 -33.8921 168.233 66.7353 135.64 -33.8921 135.641 110.116 GPRESSURE: 1369000 226.277 192.893 54.0766 89.0739 57.2947 -19.9256 -80.5157 138.982 181.891 PRESSAVG: 1369000 18.659 10.0017 20.2352 10.0017 -23.6143 -6.10527 20.2352 -6.10525 15.9648 GPRESSAVG: 1369000 18.5837 9.8036 20.3538 10.4221 -23.5734 -6.19564 19.6325 -6.17869 15.9224 TIMING: 1369000 CPU: 3558.38, 0.00258619/step Wall: 3558.38, 0.00258619/step, 6.20038 hours remaining, 204.343750 MB of memory in use. ENERGY: 1369000 676.6437 1903.6226 1817.1836 109.7477 -213331.4463 18536.9331 0.0000 0.0000 34518.3656 -155768.9499 298.8281 -190287.3155 -155681.9686 299.7088 120.2003 155.1542 561742.6456 3.6698 3.6442 PRESSURE: 1370000 41.443 -72.7986 33.2323 -72.7988 116.616 -4.65537 33.2331 -4.65602 -257.57 GPRESSURE: 1370000 99.9098 -124.446 -75.1129 -131.886 91.2793 -33.009 59.6518 -25.5423 -187.926 PRESSAVG: 1370000 -3.07813 5.07942 -9.42454 5.07939 0.25205 -22.0595 -9.42454 -22.0595 -9.38958 GPRESSAVG: 1370000 -2.91535 5.37236 -9.6299 5.06724 0.190524 -21.7232 -9.26893 -21.9107 -9.17161 TIMING: 1370000 CPU: 3560.95, 0.00257348/step Wall: 3560.95, 0.00257348/step, 6.16921 hours remaining, 204.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370000 635.4538 1899.6417 1842.3715 95.5475 -213101.7472 18216.0862 0.0000 0.0000 34735.3590 -155677.2875 300.7067 -190412.6465 -155577.0536 299.4349 -33.1701 1.0876 563322.7355 -4.0719 -3.9655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1370000 WRITING COORDINATES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1371000 -113.029 10.4509 -70.625 10.4498 -91.1425 -138.968 -70.6258 -138.968 62.9192 GPRESSURE: 1371000 -93.8723 9.66265 60.581 30.1732 -102.759 -153.804 -169.119 -183.499 155.337 PRESSAVG: 1371000 -7.78088 -14.6493 -3.47002 -14.6493 27.7651 -16.9434 -3.47007 -16.9434 -24.7784 GPRESSAVG: 1371000 -7.98877 -14.5866 -2.87685 -14.5067 27.8429 -17.6977 -4.01225 -16.8534 -24.6546 TIMING: 1371000 CPU: 3563.53, 0.00258169/step Wall: 3563.53, 0.00258169/step, 6.18816 hours remaining, 204.546875 MB of memory in use. ENERGY: 1371000 586.9181 1884.6683 1847.6358 108.4138 -213090.0090 18035.0676 0.0000 0.0000 34501.3363 -156125.9690 298.6807 -190627.3054 -156027.9993 298.8647 -47.0842 -13.7648 562499.7141 -1.5981 -1.6001 PRESSURE: 1372000 47.8294 90.0694 -255.212 90.0703 169.969 74.8473 -255.211 74.8471 19.8209 GPRESSURE: 1372000 58.4573 146.333 -198.227 7.83543 214.487 107.904 -144.443 51.5031 59.7127 PRESSAVG: 1372000 21.429 -31.9281 8.82294 -31.9281 -12.2295 -21.0612 8.8229 -21.0612 11.9147 GPRESSAVG: 1372000 21.4129 -32.1899 8.7306 -32.3997 -11.7478 -20.8216 9.69026 -21.6601 11.5711 TIMING: 1372000 CPU: 3566.11, 0.00257181/step Wall: 3566.11, 0.00257181/step, 6.16378 hours remaining, 204.546875 MB of memory in use. ENERGY: 1372000 613.6147 1883.3051 1829.2788 107.5566 -213256.7080 18372.5937 0.0000 0.0000 34576.2172 -155874.1419 299.3290 -190450.3591 -155768.0550 298.6918 79.2066 110.8856 563128.4001 7.0380 7.0787 LDB: ============= START OF LOAD BALANCING ============== 3570.13 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3570.13 LDB: =============== DONE WITH MIGRATION ================ 3570.13 LDB: ============= START OF LOAD BALANCING ============== 3570.39 LDB: Largest compute 5796 load 0.024530 is 20.5% of average load 0.119500 LDB: Average compute 0.001367 is 1.1% of average load 0.119500 LDB: TIME 3570.39 LOAD: AVG 0.1195 MAX 0.174787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.855 MB LDB: TIME 3570.39 LOAD: AVG 0.1195 MAX 0.174787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.062 MB LDB: TIME 3570.39 LOAD: AVG 0.1195 MAX 0.174787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.062 MB LDB: ============== END OF LOAD BALANCING =============== 3570.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3570.4 PRESSURE: 1373000 -160.104 141.219 -4.19158 141.218 -100.109 -234.796 -4.19232 -234.795 -85.8048 GPRESSURE: 1373000 -88.3727 172.153 -26.5495 116.527 -100.712 -229.776 22.7328 -183.973 -46.082 PRESSAVG: 1373000 -8.16315 14.0897 26.8631 14.0897 13.3297 -0.294938 26.8631 -0.294931 -18.864 GPRESSAVG: 1373000 -7.94435 14.215 26.5374 14.364 13.2165 -0.0555751 26.8258 0.0434023 -18.6295 TIMING: 1373000 CPU: 3568.69, 0.00258867/step Wall: 3568.69, 0.00258867/step, 6.20347 hours remaining, 204.855469 MB of memory in use. ENERGY: 1373000 619.5002 1877.7731 1836.8048 103.0196 -212874.1905 18029.9418 0.0000 0.0000 34624.5816 -155782.5694 299.7477 -190407.1510 -155691.8072 298.9300 -115.3391 -78.3887 561734.7340 -4.5658 -4.4525 PRESSURE: 1374000 -252.354 139.002 -52.7315 139.002 -50.1251 -81.3803 -52.7311 -81.3817 -95.2757 GPRESSURE: 1374000 -221.034 187.565 -136.377 112.95 -33.2255 -148.954 23.2017 -34.6368 -34.8126 PRESSAVG: 1374000 -22.4062 0.194982 2.91343 0.194986 14.9634 -2.19767 2.91341 -2.19767 -2.61249 GPRESSAVG: 1374000 -22.5084 -0.181419 2.91757 0.23689 15.3125 -2.71167 2.94401 -2.16796 -2.75837 TIMING: 1374000 CPU: 3571.27, 0.00257297/step Wall: 3571.27, 0.00257297/step, 6.16512 hours remaining, 205.058594 MB of memory in use. ENERGY: 1374000 674.3992 1844.5653 1863.0966 98.3703 -212714.6704 18124.9201 0.0000 0.0000 34757.4858 -155351.8331 300.8982 -190109.3189 -155260.6237 299.7105 -132.5849 -96.3575 562527.0477 -3.3518 -3.3181 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1375000 WRITING COORDINATES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1375000 118.913 82.0015 17.4972 82.0014 -124.294 -29.9967 17.4971 -29.9997 348.219 GPRESSURE: 1375000 149.306 85.787 35.6704 35.5922 -97.1671 13.878 -84.066 24.7789 386.984 PRESSAVG: 1375000 -1.43359 -12.5868 -20.6111 -12.5868 -0.520596 3.82706 -20.6111 3.82706 11.25 GPRESSAVG: 1375000 -1.48238 -12.3041 -20.2897 -12.887 -0.754677 3.69581 -21.0133 4.40292 11.3841 TIMING: 1375000 CPU: 3573.94, 0.00267067/step Wall: 3573.94, 0.00267067/step, 6.39849 hours remaining, 205.183594 MB of memory in use. ENERGY: 1375000 612.8215 1898.1395 1833.9397 107.8446 -212975.2926 18386.4791 0.0000 0.0000 34557.1274 -155578.9408 299.1637 -190136.0682 -155480.0948 299.7297 114.2794 146.3744 562267.8622 3.0986 3.0490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1375000 WRITING VELOCITIES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1376000 -122.06 -127.556 -66.3382 -127.557 -210.152 -76.1807 -66.3378 -76.1808 -68.4089 GPRESSURE: 1376000 -111.12 -72.1436 -37.1383 -152.222 -164.889 -73.842 -54.5361 -87.2903 -24.1172 PRESSAVG: 1376000 -1.36604 14.0295 9.02205 14.0295 -4.89865 15.084 9.02203 15.0841 8.43234 GPRESSAVG: 1376000 -1.30068 14.2686 9.00813 13.9088 -4.76976 15.3793 9.64992 14.356 8.35158 TIMING: 1376000 CPU: 3576.52, 0.00258038/step Wall: 3576.52, 0.00258038/step, 6.18144 hours remaining, 205.183594 MB of memory in use. ENERGY: 1376000 636.2312 1951.5225 1849.4471 104.5957 -212699.1290 18024.7721 0.0000 0.0000 34322.3723 -155810.1880 297.1314 -190132.5603 -155716.3328 299.4130 -133.5403 -100.0420 563332.5239 0.7225 0.7604 LDB: ============= START OF LOAD BALANCING ============== 3580.54 LDB: ============== END OF LOAD BALANCING =============== 3580.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3580.54 LDB: ============= START OF LOAD BALANCING ============== 3580.8 LDB: Largest compute 5796 load 0.023069 is 19.3% of average load 0.119418 LDB: Average compute 0.001356 is 1.1% of average load 0.119418 LDB: TIME 3580.8 LOAD: AVG 0.119418 MAX 0.177182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.656 MB LDB: TIME 3580.8 LOAD: AVG 0.119418 MAX 0.177182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.84 MB LDB: TIME 3580.8 LOAD: AVG 0.119418 MAX 0.177182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.84 MB LDB: ============== END OF LOAD BALANCING =============== 3580.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3580.81 PRESSURE: 1377000 -81.0321 182.381 -136.119 182.382 122.016 5.79989 -136.118 5.80109 147.285 GPRESSURE: 1377000 -11.1693 84.7496 -115.443 201.491 129.143 7.0687 -94.4838 -68.5884 174.814 PRESSAVG: 1377000 -14.4333 -16.7087 11.6028 -16.7087 1.1672 24.6109 11.6028 24.6109 22.4181 GPRESSAVG: 1377000 -14.442 -17.1827 12.0968 -16.8738 1.34223 24.7835 11.4886 24.4625 22.5435 TIMING: 1377000 CPU: 3579.1, 0.00258285/step Wall: 3579.1, 0.00258285/step, 6.18663 hours remaining, 204.859375 MB of memory in use. ENERGY: 1377000 676.1965 1860.2440 1851.1157 104.5238 -213144.5869 18340.4018 0.0000 0.0000 34621.7840 -155690.3211 299.7234 -190312.1051 -155601.4960 298.5841 62.7561 97.5959 561474.5739 3.0507 3.1479 PRESSURE: 1378000 -5.07891 -45.4478 -109.466 -45.4478 -207.197 -11.1568 -109.466 -11.1555 -333.191 GPRESSURE: 1378000 5.25001 -102.57 -141.156 -113.233 -205.046 18.7552 -44.4316 -81.724 -237.275 PRESSAVG: 1378000 17.8434 1.83876 33.18 1.83877 -8.04108 33.9469 33.1801 33.9469 -4.65292 GPRESSAVG: 1378000 17.7891 2.08282 33.0439 1.45141 -8.32734 33.8211 32.5528 34.5126 -4.63676 TIMING: 1378000 CPU: 3581.69, 0.00258633/step Wall: 3581.69, 0.00258633/step, 6.19427 hours remaining, 204.859375 MB of memory in use. ENERGY: 1378000 660.3950 1869.2273 1838.1148 90.6351 -212543.4471 17826.5358 0.0000 0.0000 34799.4667 -155459.0723 301.2617 -190258.5390 -155364.2563 299.7745 -181.8224 -145.6901 562590.8806 1.7165 1.6083 PRESSURE: 1379000 142.614 74.9382 -85.0529 74.9383 -4.43814 -13.5062 -85.0524 -13.5057 40.5519 GPRESSURE: 1379000 156.366 31.8373 -129.961 149.474 36.1227 -72.9841 -99.119 -6.77493 82.667 PRESSAVG: 1379000 33.1427 28.9352 7.79094 28.9352 -44.2396 12.6318 7.79092 12.6317 16.2304 GPRESSAVG: 1379000 33.2437 28.8197 7.58954 29.4845 -43.9581 12.5972 7.88477 12.8184 16.1386 TIMING: 1379000 CPU: 3584.28, 0.00258754/step Wall: 3584.28, 0.00258754/step, 6.19643 hours remaining, 204.859375 MB of memory in use. ENERGY: 1379000 658.3842 1944.7029 1866.4296 92.8888 -212713.4776 18145.5428 0.0000 0.0000 34591.9264 -155413.6028 299.4650 -190005.5292 -155319.5230 300.2102 59.5760 91.7186 562097.0090 1.7112 1.8081 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1380000 WRITING COORDINATES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1380000 -209.035 131.817 99.8855 131.815 70.4398 114.669 99.8859 114.668 9.23924 GPRESSURE: 1380000 -160.704 171.198 74.2326 123.883 47.9219 109.9 108.541 225.157 70.8033 PRESSAVG: 1380000 -27.6363 -33.6041 -4.20055 -33.604 -34.9572 -9.05212 -4.20054 -9.05212 53.9331 GPRESSAVG: 1380000 -27.7068 -33.9381 -4.10562 -33.6896 -34.8888 -8.84458 -4.56715 -8.71944 54.1079 TIMING: 1380000 CPU: 3586.88, 0.00260006/step Wall: 3586.88, 0.00260006/step, 6.22571 hours remaining, 204.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380000 619.2949 1911.4372 1810.9124 107.1778 -212960.0862 18053.6988 0.0000 0.0000 34540.1405 -155917.4248 299.0166 -190457.5653 -155810.0832 298.7743 -43.1188 -13.9929 561156.3241 -2.8868 -2.8292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1380000 LDB: ============= START OF LOAD BALANCING ============== 3590.9 LDB: ============== END OF LOAD BALANCING =============== 3590.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3590.9 LDB: ============= START OF LOAD BALANCING ============== 3591.16 LDB: Largest compute 5796 load 0.023821 is 19.9% of average load 0.119439 LDB: Average compute 0.001357 is 1.1% of average load 0.119439 LDB: TIME 3591.17 LOAD: AVG 0.119439 MAX 0.175364 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 3591.17 LOAD: AVG 0.119439 MAX 0.175364 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.82 MB LDB: TIME 3591.17 LOAD: AVG 0.119439 MAX 0.175364 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3591.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3591.17 PRESSURE: 1381000 225.902 -119.207 40.2486 -119.206 157.349 -29.1312 40.2493 -29.1307 -16.7 GPRESSURE: 1381000 277.507 -121.455 109.82 -96.221 174.759 -61.2375 44.8138 2.78026 9.86074 PRESSAVG: 1381000 -12.9603 -5.07689 -18.947 -5.07691 10.8161 -3.75706 -18.947 -3.7571 -6.65953 GPRESSAVG: 1381000 -13.0165 -4.91925 -18.694 -4.93521 11.027 -3.78886 -18.9533 -4.35834 -6.65228 TIMING: 1381000 CPU: 3589.47, 0.00259313/step Wall: 3589.47, 0.00259313/step, 6.2084 hours remaining, 206.687500 MB of memory in use. ENERGY: 1381000 609.9395 1909.8474 1844.4538 102.0863 -213205.3252 18299.6964 0.0000 0.0000 34556.8334 -155882.4685 299.1612 -190439.3019 -155784.2584 298.8204 122.1839 154.0424 560888.1732 -2.9346 -2.8806 PRESSURE: 1382000 -144.824 -140.836 -92.2777 -140.836 19.938 -21.6187 -92.2786 -21.6168 93.286 GPRESSURE: 1382000 -59.7765 -155.29 -76.5644 -64.5496 26.275 -50.0346 -134.93 -82.6527 87.7427 PRESSAVG: 1382000 -5.99931 -14.2685 4.27881 -14.2686 30.44 -18.8048 4.27875 -18.8048 -16.8737 GPRESSAVG: 1382000 -5.75056 -13.9805 4.03825 -14.3955 30.638 -19.1162 4.27999 -18.2013 -17.1832 TIMING: 1382000 CPU: 3592.05, 0.00257832/step Wall: 3592.05, 0.00257832/step, 6.17222 hours remaining, 206.839844 MB of memory in use. ENERGY: 1382000 619.9989 1921.9744 1828.7939 98.5052 -213123.9816 18155.2275 0.0000 0.0000 34706.0158 -155793.4659 300.4526 -190499.4817 -155694.1202 299.0066 -10.5334 18.0804 562014.6701 2.5223 2.5681 PRESSURE: 1383000 -61.7609 89.6721 38.6638 89.6713 -210.537 125.436 38.6647 125.436 -86.1743 GPRESSURE: 1383000 -14.6355 99.4107 47.7888 114.656 -172.862 70.0932 -17.7355 146.3 -72.8762 PRESSAVG: 1383000 -19.6398 -28.9019 -5.56298 -28.9019 20.0355 -1.35544 -5.56299 -1.35541 7.09988 GPRESSAVG: 1383000 -19.4847 -29.1298 -5.72495 -28.83 19.6238 -1.07869 -5.08529 -1.6255 7.29951 TIMING: 1383000 CPU: 3594.62, 0.0025727/step Wall: 3594.62, 0.0025727/step, 6.15804 hours remaining, 206.839844 MB of memory in use. ENERGY: 1383000 658.7565 1896.6080 1843.2671 114.5308 -212385.4009 17903.8288 0.0000 0.0000 34441.9249 -155526.4848 298.1664 -189968.4097 -155431.6907 299.4559 -119.4909 -86.7913 562957.6644 2.4985 2.4795 PRESSURE: 1384000 14.0704 -35.7788 225.072 -35.7782 -62.0707 141.692 225.072 141.692 -64.8991 GPRESSURE: 1384000 33.3511 20.2932 262.477 -54.2981 -18.1872 75.4736 212.753 198.64 -20.8484 PRESSAVG: 1384000 4.31796 -10.0971 26.7362 -10.0971 20.8127 24.8791 26.7362 24.8791 -18.6529 GPRESSAVG: 1384000 4.13963 -10.2674 26.8633 -10.3034 20.7728 24.499 26.4574 25.11 -18.5485 TIMING: 1384000 CPU: 3597.19, 0.00257272/step Wall: 3597.19, 0.00257272/step, 6.15737 hours remaining, 206.839844 MB of memory in use. ENERGY: 1384000 631.4567 1864.8246 1863.1809 111.2168 -212447.0897 18071.6614 0.0000 0.0000 34773.0829 -155131.6664 301.0333 -189904.7493 -155034.9063 300.3393 -37.6331 -1.8948 561889.2292 2.1593 2.1213 LDB: ============= START OF LOAD BALANCING ============== 3601.22 LDB: ============== END OF LOAD BALANCING =============== 3601.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3601.22 LDB: ============= START OF LOAD BALANCING ============== 3601.48 LDB: Largest compute 5796 load 0.022859 is 19.1% of average load 0.119378 LDB: Average compute 0.001359 is 1.1% of average load 0.119378 LDB: TIME 3601.48 LOAD: AVG 0.119378 MAX 0.17489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.574 MB LDB: TIME 3601.48 LOAD: AVG 0.119378 MAX 0.17489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.574 MB LDB: TIME 3601.48 LOAD: AVG 0.119378 MAX 0.17489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.574 MB LDB: ============== END OF LOAD BALANCING =============== 3601.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3601.49 PRESSURE: 1385000 -149.083 175.247 65.4198 175.248 51.6754 -17.7767 65.4192 -17.7779 128.882 GPRESSURE: 1385000 -64.9256 215.373 70.3979 182.927 77.4319 -67.4856 40.7557 -5.2397 116.792 PRESSAVG: 1385000 -24.5403 -11.4503 -6.35175 -11.4503 26.8801 -14.2502 -6.35174 -14.2503 3.60859 GPRESSAVG: 1385000 -24.6597 -10.9398 -6.463 -11.4595 26.9548 -13.7267 -5.77653 -14.8378 3.67058 TIMING: 1385000 CPU: 3599.78, 0.00258986/step Wall: 3599.78, 0.00258986/step, 6.19767 hours remaining, 205.355469 MB of memory in use. ENERGY: 1385000 662.4045 1916.3122 1845.8123 109.0213 -212816.1867 18065.0148 0.0000 0.0000 34741.1149 -155476.5066 300.7565 -190217.6215 -155382.2304 300.1334 10.4915 43.0995 562267.9347 1.9828 1.9886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1385000 WRITING COORDINATES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1386000 -48.3448 141.582 -71.3604 141.581 -42.5076 -19.317 -71.3616 -19.3168 -52.6555 GPRESSURE: 1386000 -26.5201 147.556 -63.2371 175.566 22.531 74.2501 -42.1695 -139.893 -45.5659 PRESSAVG: 1386000 -33.1118 -8.26488 24.5797 -8.26491 2.89022 23.447 24.5797 23.447 8.85565 GPRESSAVG: 1386000 -33.0927 -8.45147 24.5958 -8.18397 2.94682 23.3006 24.3809 23.5346 8.62383 TIMING: 1386000 CPU: 3602.37, 0.00259196/step Wall: 3602.37, 0.00259196/step, 6.20197 hours remaining, 205.480469 MB of memory in use. ENERGY: 1386000 600.9628 1917.8841 1847.7734 107.7658 -212457.1460 17915.8721 0.0000 0.0000 34488.5688 -155578.3190 298.5702 -190066.8878 -155486.4650 299.6796 -47.8360 -16.5184 561307.4030 -7.1220 -7.1740 PRESSURE: 1387000 -260.958 40.7495 -55.215 40.7483 -299.842 273.237 -55.2147 273.238 37.8423 GPRESSURE: 1387000 -180.864 66.7368 -97.282 57.0511 -256.636 179.977 3.86837 377.961 11.3984 PRESSAVG: 1387000 -14.7738 28.4642 -26.1483 28.4643 14.4951 -3.21154 -26.1483 -3.21159 5.33094 GPRESSAVG: 1387000 -14.894 28.7692 -25.9922 28.265 14.3443 -2.66275 -26.1829 -2.92444 5.62352 TIMING: 1387000 CPU: 3604.94, 0.00256401/step Wall: 3604.94, 0.00256401/step, 6.13439 hours remaining, 205.480469 MB of memory in use. ENERGY: 1387000 659.2427 1906.9994 1833.8078 111.6873 -212630.5159 17865.1684 0.0000 0.0000 34641.9821 -155611.6281 299.8983 -190253.6102 -155512.9167 299.2191 -174.3191 -142.0338 563053.9859 1.6841 1.6913 PRESSURE: 1388000 -63.5732 -128.028 -114.402 -128.029 -49.9869 -155.298 -114.402 -155.298 -122.398 GPRESSURE: 1388000 -33.4124 -90.055 -87.0465 -197.784 26.2073 -161.109 -124.485 -152.056 -125.962 PRESSAVG: 1388000 4.17704 -14.3181 -14.9441 -14.3181 13.0822 13.4603 -14.9441 13.4603 -0.897332 GPRESSAVG: 1388000 3.9999 -14.6635 -14.9401 -13.6988 13.3278 13.065 -14.5172 12.924 -1.01593 TIMING: 1388000 CPU: 3607.51, 0.00256962/step Wall: 3607.51, 0.00256962/step, 6.14709 hours remaining, 205.480469 MB of memory in use. ENERGY: 1388000 568.4514 1866.6552 1844.8573 109.8747 -213416.0836 18281.3330 0.0000 0.0000 34593.4830 -156151.4291 299.4784 -190744.9121 -156056.2278 298.9558 -78.6526 -44.3890 563218.4450 5.4540 5.4373 LDB: ============= START OF LOAD BALANCING ============== 3611.53 LDB: ============== END OF LOAD BALANCING =============== 3611.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3611.53 LDB: ============= START OF LOAD BALANCING ============== 3611.79 LDB: Largest compute 5796 load 0.022197 is 18.6% of average load 0.119430 LDB: Average compute 0.001364 is 1.1% of average load 0.119430 LDB: TIME 3611.79 LOAD: AVG 0.11943 MAX 0.173058 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.824 MB LDB: TIME 3611.79 LOAD: AVG 0.11943 MAX 0.173058 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.027 MB LDB: TIME 3611.79 LOAD: AVG 0.11943 MAX 0.173058 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3611.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3611.8 PRESSURE: 1389000 -304.208 -187.532 -88.007 -187.53 -106.747 21.2049 -88.0078 21.2024 -238.901 GPRESSURE: 1389000 -297.034 -181.475 -107.956 -83.1801 -56.2965 -62.0701 -81.6845 113.667 -197.756 PRESSAVG: 1389000 -6.90253 8.4611 -2.93273 8.46107 -13.9778 47.3001 -2.93271 47.3001 18.0896 GPRESSAVG: 1389000 -6.52683 8.53877 -3.19199 8.06163 -14.2279 46.9525 -2.56868 47.8056 18.121 TIMING: 1389000 CPU: 3610.1, 0.00259062/step Wall: 3610.1, 0.00259062/step, 6.19663 hours remaining, 204.113281 MB of memory in use. ENERGY: 1389000 659.1214 1860.2431 1839.1035 105.8299 -212731.8376 18006.0267 0.0000 0.0000 34456.5265 -155804.9864 298.2928 -190261.5129 -155704.3412 298.0195 -216.6185 -183.6957 563925.4476 -0.9302 -0.8779 PRESSURE: 1390000 -6.93244 -101.039 -0.381052 -101.038 180.786 -179.536 -0.379543 -179.536 292.861 GPRESSURE: 1390000 -3.18131 -152.52 -14.614 -128.267 236.442 -179.081 70.5577 -107.813 326.716 PRESSAVG: 1390000 24.1701 0.276793 9.26575 0.276772 4.81149 -5.58339 9.26572 -5.58334 -18.9782 GPRESSAVG: 1390000 23.9917 0.0452776 9.31774 0.179625 4.95086 -4.56339 8.8029 -6.33975 -18.9165 TIMING: 1390000 CPU: 3612.68, 0.00258268/step Wall: 3612.68, 0.00258268/step, 6.17691 hours remaining, 204.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390000 647.2050 1899.7359 1830.9273 114.6337 -212974.3222 18437.3509 0.0000 0.0000 34743.9144 -155300.5550 300.7807 -190044.4693 -155202.4673 300.0200 155.5712 186.6591 562672.1826 3.3345 3.3420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1390000 WRITING COORDINATES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1391000 10.0452 -4.50681 -30.6237 -4.50765 28.5002 -19.9296 -30.6226 -19.9295 -103.562 GPRESSURE: 1391000 23.9818 -21.9506 38.8605 -34.7552 56.2844 -61.9881 -73.8915 13.8886 -50.6353 PRESSAVG: 1391000 17.243 16.5275 -17.1344 16.5275 -22.635 -14.4802 -17.1343 -14.4802 31.3347 GPRESSAVG: 1391000 17.2609 16.8006 -17.1084 16.4039 -22.7564 -15.0315 -16.9662 -14.0076 31.3682 TIMING: 1391000 CPU: 3615.91, 0.00322828/step Wall: 3615.91, 0.00322828/step, 7.72008 hours remaining, 204.441406 MB of memory in use. ENERGY: 1391000 650.8077 1878.1068 1827.9240 102.0184 -212771.3639 18349.1854 0.0000 0.0000 34460.2441 -155503.0775 298.3250 -189963.3216 -155413.3131 300.9027 -21.6724 9.8770 564723.5048 8.6476 8.6243 PRESSURE: 1392000 -89.1294 3.44502 -62.75 3.44582 57.4915 37.8168 -62.7506 37.8168 41.4817 GPRESSURE: 1392000 -32.3052 45.0725 4.97901 -10.3789 60.1345 31.6381 -131.992 89.7393 89.233 PRESSAVG: 1392000 2.62395 -11.047 -14.4979 -11.047 -3.68436 1.16293 -14.4979 1.1629 1.36825 GPRESSAVG: 1392000 2.77868 -10.9977 -14.4307 -10.3097 -3.53586 1.12017 -14.7236 1.15906 1.27383 TIMING: 1392000 CPU: 3618.48, 0.00257514/step Wall: 3618.48, 0.00257514/step, 6.15744 hours remaining, 204.441406 MB of memory in use. ENERGY: 1392000 666.9218 1868.2263 1845.5415 108.7864 -213567.0578 18500.9416 0.0000 0.0000 34609.8432 -155966.7972 299.6201 -190576.6404 -155868.8995 299.2805 3.2813 39.0208 561554.3923 0.1026 0.1722 LDB: ============= START OF LOAD BALANCING ============== 3622.51 LDB: ============== END OF LOAD BALANCING =============== 3622.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3622.51 LDB: ============= START OF LOAD BALANCING ============== 3622.76 LDB: Largest compute 5796 load 0.022441 is 18.8% of average load 0.119502 LDB: Average compute 0.001366 is 1.1% of average load 0.119502 LDB: TIME 3622.77 LOAD: AVG 0.119502 MAX 0.172149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.625 MB LDB: TIME 3622.77 LOAD: AVG 0.119502 MAX 0.172149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.832 MB LDB: TIME 3622.77 LOAD: AVG 0.119502 MAX 0.172149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.832 MB LDB: ============== END OF LOAD BALANCING =============== 3622.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3622.77 PRESSURE: 1393000 73.8539 -101.541 -168.803 -101.543 178.503 34.5492 -168.802 34.5496 -214.007 GPRESSURE: 1393000 111.556 -145.748 -226.946 -152.262 221.921 83.9859 -143.002 -35.973 -194.11 PRESSAVG: 1393000 -18.6502 -53.1232 4.43223 -53.1231 14.4116 -13.4683 4.43224 -13.4682 -2.74831 GPRESSAVG: 1393000 -18.6854 -52.8529 4.34445 -53.3723 14.594 -13.3442 4.54401 -13.7776 -2.93011 TIMING: 1393000 CPU: 3621.08, 0.00259179/step Wall: 3621.08, 0.00259179/step, 6.19653 hours remaining, 204.257812 MB of memory in use. ENERGY: 1393000 694.6673 1920.7497 1864.7699 108.5488 -212978.4483 18229.3944 0.0000 0.0000 34560.5279 -155599.7903 299.1931 -190160.3182 -155508.9530 299.1240 12.7831 46.4555 561898.0358 -2.3290 -2.3405 PRESSURE: 1394000 102.547 -91.261 56.6396 -91.2606 -75.3732 72.9877 56.6394 72.9863 29.0828 GPRESSURE: 1394000 167.562 -72.7624 11.7988 -97.5788 -27.9628 59.799 60.6146 86.215 8.47006 PRESSAVG: 1394000 -37.5913 3.90451 -0.101239 3.90454 16.0495 7.07586 -0.101213 7.07583 22.3765 GPRESSAVG: 1394000 -37.6012 3.80825 0.151065 3.58307 15.9447 7.0122 -0.22744 7.06932 22.7754 TIMING: 1394000 CPU: 3623.66, 0.0025805/step Wall: 3623.66, 0.0025805/step, 6.16884 hours remaining, 204.257812 MB of memory in use. ENERGY: 1394000 608.4963 1922.0911 1824.2528 104.0689 -213161.5191 18199.7251 0.0000 0.0000 34540.8294 -155962.0556 299.0226 -190502.8850 -155867.3141 298.6014 18.7522 49.3563 560658.5717 0.2782 0.3730 PRESSURE: 1395000 -151.518 10.9421 -50.0403 10.9409 -18.7974 -41.6891 -50.0404 -41.6892 149.955 GPRESSURE: 1395000 -91.078 -45.1864 -93.1726 -2.18794 12.0963 -46.0031 -66.6684 -26.1539 174.949 PRESSAVG: 1395000 -2.79609 -7.37949 3.68475 -7.37949 -3.69225 1.32752 3.68477 1.32757 15.5007 GPRESSAVG: 1395000 -2.81482 -7.2065 4.16319 -7.60407 -3.47661 1.38403 3.50735 1.76623 15.3599 TIMING: 1395000 CPU: 3626.24, 0.00257846/step Wall: 3626.24, 0.00257846/step, 6.16323 hours remaining, 204.257812 MB of memory in use. ENERGY: 1395000 634.1805 1875.5327 1842.5884 115.7452 -212893.8642 18245.1769 0.0000 0.0000 34505.0744 -155675.5660 298.7131 -190180.6405 -155583.4781 298.9136 -6.7867 31.9890 562270.6735 3.0041 3.0228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1395000 WRITING COORDINATES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1396000 -206.979 107.333 4.01092 107.333 -142.615 -10.1959 4.0109 -10.1947 -181.652 GPRESSURE: 1396000 -197.21 128.609 14.9166 133.736 -95.7392 -1.95329 12.9231 12.785 -152.233 PRESSAVG: 1396000 18.5452 0.273065 8.71791 0.273062 16.5107 25.2531 8.71791 25.2531 -20.9821 GPRESSAVG: 1396000 18.3978 -0.0269219 8.10733 0.403285 16.3541 25.5191 8.60732 24.802 -20.7414 TIMING: 1396000 CPU: 3628.83, 0.00259298/step Wall: 3628.83, 0.00259298/step, 6.19722 hours remaining, 204.257812 MB of memory in use. ENERGY: 1396000 645.7112 1865.4327 1844.5286 105.3821 -212439.4794 17814.4193 0.0000 0.0000 34306.7414 -155857.2642 296.9961 -190164.0056 -155758.5181 298.8713 -177.0821 -148.3943 562576.5284 4.6913 4.6701 LDB: ============= START OF LOAD BALANCING ============== 3632.85 LDB: ============== END OF LOAD BALANCING =============== 3632.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3632.85 LDB: ============= START OF LOAD BALANCING ============== 3633.11 LDB: Largest compute 5797 load 0.022111 is 18.5% of average load 0.119461 LDB: Average compute 0.001367 is 1.1% of average load 0.119461 LDB: TIME 3633.11 LOAD: AVG 0.119461 MAX 0.173649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.449 MB LDB: TIME 3633.11 LOAD: AVG 0.119461 MAX 0.173649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: TIME 3633.11 LOAD: AVG 0.119461 MAX 0.173649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3633.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3633.12 PRESSURE: 1397000 -133.194 41.6872 95.2287 41.6883 33.6678 -164.642 95.2293 -164.643 -274.524 GPRESSURE: 1397000 -71.162 69.1066 59.1253 26.7146 77.2883 -225.572 124.327 -43.3192 -285.77 PRESSAVG: 1397000 -2.0907 -9.84161 17.7252 -9.8416 23.8901 -1.77923 17.7252 -1.77918 -3.76797 GPRESSAVG: 1397000 -2.23816 -9.7609 18.0358 -9.96855 23.7838 -1.51154 18.2736 -1.44962 -3.72083 TIMING: 1397000 CPU: 3631.42, 0.00258853/step Wall: 3631.42, 0.00258853/step, 6.18587 hours remaining, 204.960938 MB of memory in use. ENERGY: 1397000 641.9899 1918.2253 1830.6806 107.8602 -213060.1356 18127.4360 0.0000 0.0000 34473.5776 -155960.3660 298.4404 -190433.9436 -155864.3799 298.8168 -124.6833 -93.2147 562737.4360 6.0105 5.9416 PRESSURE: 1398000 59.7366 32.6759 -103.368 32.6758 -129.273 5.91882 -103.367 5.91886 23.5097 GPRESSURE: 1398000 98.5006 18.8744 -44.2757 -29.2755 -68.1388 12.9828 -127.109 -13.8847 17.4899 PRESSAVG: 1398000 19.9751 3.65003 2.83234 3.64998 -5.28736 14.4456 2.83232 14.4457 -12.3106 GPRESSAVG: 1398000 19.9894 4.06885 2.15149 3.20167 -5.1653 14.2324 2.69198 14.245 -12.5098 TIMING: 1398000 CPU: 3633.99, 0.00257218/step Wall: 3633.99, 0.00257218/step, 6.14609 hours remaining, 204.960938 MB of memory in use. ENERGY: 1398000 637.7626 1869.6125 1873.1954 119.6635 -213105.3411 18136.6745 0.0000 0.0000 34616.7677 -155851.6649 299.6800 -190468.4326 -155749.6627 298.7028 -15.3421 15.9506 561210.8206 0.7923 0.7714 PRESSURE: 1399000 -121 9.83863 -36.2363 9.83684 4.57322 -12.3218 -36.2365 -12.3197 -191.172 GPRESSURE: 1399000 -47.2402 16.5249 -34.8124 36.7424 14.8532 34.6952 -48.2417 -22.8074 -179.73 PRESSAVG: 1399000 -21.9203 -5.21994 -36.5739 -5.21994 -7.93292 -23.5417 -36.5739 -23.5418 32.8673 GPRESSAVG: 1399000 -21.7563 -5.49402 -36.3172 -4.72507 -8.18209 -23.4285 -36.6323 -23.8544 32.8523 TIMING: 1399000 CPU: 3636.56, 0.00256772/step Wall: 3636.56, 0.00256772/step, 6.13472 hours remaining, 204.960938 MB of memory in use. ENERGY: 1399000 681.8895 1960.0491 1846.4191 116.1288 -212953.9775 18045.2790 0.0000 0.0000 34388.7421 -155915.4699 297.7060 -190304.2120 -155818.6873 299.5250 -102.5328 -70.7056 562404.6322 1.0047 0.9713 PRESSURE: 1400000 54.4154 -128.935 -65.724 -128.934 32.1644 16.0754 -65.7245 16.0761 -78.0421 GPRESSURE: 1400000 50.7334 -79.8824 -115.636 -123.327 92.2989 21.7192 -27.0464 -61.2649 -45.7645 PRESSAVG: 1400000 -16.6224 8.41555 -4.29917 8.41553 -5.01102 6.78556 -4.29916 6.7856 36.2305 GPRESSAVG: 1400000 -16.6411 8.19832 -4.02299 8.47453 -5.06339 6.84535 -4.06802 7.21379 36.2692 TIMING: 1400000 CPU: 3639.13, 0.00257578/step Wall: 3639.13, 0.00257578/step, 6.15324 hours remaining, 204.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400000 617.8723 1852.5259 1847.6322 107.2780 -213220.0946 18173.8224 0.0000 0.0000 34657.5185 -155963.4453 300.0328 -190620.9638 -155864.5088 299.1707 2.8459 32.4226 561327.9150 4.8657 4.8549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1400000 WRITING COORDINATES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3643.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3643.18 LDB: =============== DONE WITH MIGRATION ================ 3643.18 LDB: ============= START OF LOAD BALANCING ============== 3643.44 LDB: Largest compute 5797 load 0.022993 is 19.3% of average load 0.119437 LDB: Average compute 0.001369 is 1.1% of average load 0.119437 LDB: TIME 3643.44 LOAD: AVG 0.119437 MAX 0.172083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 3643.44 LOAD: AVG 0.119437 MAX 0.172083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.055 MB LDB: TIME 3643.44 LOAD: AVG 0.119437 MAX 0.172083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3643.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3643.45 PRESSURE: 1401000 7.48838 141.861 85.6937 141.859 -24.175 14.136 85.6934 14.1351 81.1456 GPRESSURE: 1401000 14.5685 124.076 95.7816 71.6835 -47.5321 -47.7618 64.7805 61.8508 199.483 PRESSAVG: 1401000 28.6697 -14.6846 1.72278 -14.6846 -20.9784 8.98262 1.72281 8.98267 -1.28682 GPRESSAVG: 1401000 28.5243 -14.699 1.4977 -14.8425 -20.9691 8.80047 0.933232 9.30602 -0.86835 TIMING: 1401000 CPU: 3641.75, 0.00261273/step Wall: 3641.75, 0.00261273/step, 6.2408 hours remaining, 204.054688 MB of memory in use. ENERGY: 1401000 624.1731 1906.6007 1823.8896 103.3108 -212810.8189 18104.6786 0.0000 0.0000 34691.0985 -155557.0675 300.3235 -190248.1660 -155449.5177 298.8715 21.4863 55.5064 561899.9826 2.1348 2.2289 PRESSURE: 1402000 -132.872 74.0346 -32.552 74.0361 -23.6645 -57.5253 -32.5505 -57.5267 -144.691 GPRESSURE: 1402000 -81.7202 1.87536 15.9099 72.0031 -23.3165 -50.3678 -58.9324 -18.0883 -101.768 PRESSAVG: 1402000 -38.9667 -5.48052 2.70636 -5.48055 19.9838 -21.9727 2.70637 -21.9727 12.3123 GPRESSAVG: 1402000 -39.1146 -5.62698 2.47725 -5.5321 20.3657 -21.9232 3.05395 -22.432 12.0343 TIMING: 1402000 CPU: 3644.31, 0.0025693/step Wall: 3644.31, 0.0025693/step, 6.13635 hours remaining, 204.054688 MB of memory in use. ENERGY: 1402000 600.4719 1938.5514 1819.2089 112.4662 -212704.2212 17868.2040 0.0000 0.0000 34423.7756 -155941.5431 298.0093 -190365.3188 -155858.4498 299.2505 -100.4091 -68.9349 561690.2568 -2.2236 -2.2382 PRESSURE: 1403000 56.059 2.23166 97.7532 2.23171 -304.066 -6.27263 97.7526 -6.27141 -172.541 GPRESSURE: 1403000 82.0668 -18.9001 187.993 43.3357 -340.284 -68.2976 14.4995 37.5231 -68.0224 PRESSAVG: 1403000 -12.8493 18.0238 -21.3172 18.0238 6.33873 2.22914 -21.3172 2.22915 -5.6676 GPRESSAVG: 1403000 -12.6556 18.4607 -20.8762 18.2859 5.88424 2.64951 -21.5919 2.22384 -5.43481 TIMING: 1403000 CPU: 3646.89, 0.00257815/step Wall: 3646.89, 0.00257815/step, 6.15675 hours remaining, 204.054688 MB of memory in use. ENERGY: 1403000 640.8641 1883.1760 1860.6677 88.4611 -212751.9073 18016.4432 0.0000 0.0000 34350.6847 -155911.6106 297.3765 -190262.2952 -155816.8481 298.3802 -140.1827 -108.7466 563554.1210 -4.0594 -4.0687 PRESSURE: 1404000 -91.999 189.057 5.43388 189.056 -115.704 68.7248 5.43401 68.724 12.3875 GPRESSURE: 1404000 -134.028 136.034 -32.1254 235.927 -0.844912 62.3208 84.5159 44.5705 38.9232 PRESSAVG: 1404000 49.2518 -7.75367 2.54804 -7.75369 11.3943 -18.0379 2.54804 -18.0379 -22.9515 GPRESSAVG: 1404000 48.954 -8.10658 2.27846 -7.65039 11.4861 -18.0754 2.95196 -18.1486 -22.6723 TIMING: 1404000 CPU: 3649.47, 0.00257427/step Wall: 3649.47, 0.00257427/step, 6.14679 hours remaining, 204.054688 MB of memory in use. ENERGY: 1404000 639.8354 1867.4801 1835.5779 97.3572 -213026.2875 18127.1028 0.0000 0.0000 34495.0537 -155963.8803 298.6263 -190458.9340 -155872.8714 298.7801 -65.1052 -31.9831 561379.1509 12.5649 12.5892 LDB: ============= START OF LOAD BALANCING ============== 3653.49 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3653.49 LDB: =============== DONE WITH MIGRATION ================ 3653.49 LDB: ============= START OF LOAD BALANCING ============== 3653.75 LDB: Largest compute 5797 load 0.024235 is 20.3% of average load 0.119572 LDB: Average compute 0.001371 is 1.1% of average load 0.119572 LDB: TIME 3653.75 LOAD: AVG 0.119572 MAX 0.172817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 3653.76 LOAD: AVG 0.119572 MAX 0.172817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.262 MB LDB: TIME 3653.76 LOAD: AVG 0.119572 MAX 0.172817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.262 MB LDB: ============== END OF LOAD BALANCING =============== 3653.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3653.76 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1405000 WRITING COORDINATES TO RESTART FILE AT STEP 1405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1405000 113.685 -77.6844 -43.7076 -77.6844 215.846 -11.9354 -43.7083 -11.9365 -8.4599 GPRESSURE: 1405000 162.152 -75.1026 -54.964 -94.4531 276.71 47.3898 -82.2569 -54.4987 -22.4579 PRESSAVG: 1405000 1.9513 -10.619 -0.80485 -10.619 6.20597 -16.3862 -0.804882 -16.3863 -23.0935 GPRESSAVG: 1405000 2.30914 -10.4089 -1.01865 -10.7497 6.19647 -16.576 -0.645609 -16.1179 -23.2576 TIMING: 1405000 CPU: 3652.13, 0.00266343/step Wall: 3652.13, 0.00266343/step, 6.35894 hours remaining, 204.769531 MB of memory in use. ENERGY: 1405000 641.7800 1905.8080 1839.3073 110.1055 -213208.8182 18535.2845 0.0000 0.0000 34466.7141 -155709.8188 298.3810 -190176.5329 -155611.7848 299.4441 107.0235 138.8014 562780.5557 -4.9788 -4.9173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1405000 PRESSURE: 1406000 297.625 -72.6365 -78.9648 -72.6371 111.686 64.1677 -78.9645 64.1666 55.3816 GPRESSURE: 1406000 276.713 -45.5957 -73.4144 -78.6759 134.851 60.6862 44.5867 42.6517 147.535 PRESSAVG: 1406000 -15.9402 15.1291 -28.952 15.1291 16.2247 6.77284 -28.952 6.77288 -20.5108 GPRESSAVG: 1406000 -16.3062 14.9131 -28.8842 15.3021 16.3432 6.99333 -28.7907 6.36853 -20.0839 TIMING: 1406000 CPU: 3654.71, 0.00257564/step Wall: 3654.71, 0.00257564/step, 6.14862 hours remaining, 204.769531 MB of memory in use. ENERGY: 1406000 625.6537 1853.3422 1801.4210 103.1728 -213128.1954 18445.8160 0.0000 0.0000 34523.5227 -155775.2671 298.8728 -190298.7898 -155682.3212 299.3335 154.8975 186.3664 562218.1591 -6.7421 -6.6823 PRESSURE: 1407000 -129.79 95.0655 11.2164 95.0654 -14.0419 -130.906 11.2159 -130.905 -118.518 GPRESSURE: 1407000 -131.039 96.8791 -38.4738 97.6537 41.024 -146.158 108.415 -102.458 -81.8146 PRESSAVG: 1407000 0.460579 -18.1692 10.3546 -18.1692 -0.158683 -34.0522 10.3546 -34.0522 10.4031 GPRESSAVG: 1407000 0.66726 -17.6505 10.3062 -18.1927 0.0821663 -34.3567 9.9518 -33.762 10.1369 TIMING: 1407000 CPU: 3657.27, 0.00256632/step Wall: 3657.27, 0.00256632/step, 6.12568 hours remaining, 204.769531 MB of memory in use. ENERGY: 1407000 665.3231 1864.5097 1877.3094 111.8579 -213232.7476 18049.3495 0.0000 0.0000 34452.2078 -156212.1902 298.2554 -190664.3980 -156120.8463 298.3594 -87.4499 -57.2765 560143.3988 3.5683 3.6288 PRESSURE: 1408000 -46.2063 3.30255 39.9044 3.301 88.7163 -74.385 39.9045 -74.3848 -22.869 GPRESSURE: 1408000 9.07251 -54.0276 60.7488 -68.7548 78.0212 -97.0773 66.704 -37.9824 37.6319 PRESSAVG: 1408000 -3.75079 -3.65895 15.7312 -3.65893 44.5396 1.05804 15.7313 1.05799 -40.3367 GPRESSAVG: 1408000 -3.64535 -4.11812 15.5648 -3.7205 44.393 1.12363 15.9874 0.944678 -40.1687 TIMING: 1408000 CPU: 3659.85, 0.00257397/step Wall: 3659.85, 0.00257397/step, 6.14322 hours remaining, 204.769531 MB of memory in use. ENERGY: 1408000 645.5871 1891.0045 1847.5155 98.4247 -213264.7478 18114.4015 0.0000 0.0000 34625.7884 -156042.0260 299.7581 -190667.8144 -155945.3054 298.3000 6.5470 41.5752 560680.8529 0.1507 0.1930 LDB: ============= START OF LOAD BALANCING ============== 3663.87 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3663.87 LDB: =============== DONE WITH MIGRATION ================ 3663.87 LDB: ============= START OF LOAD BALANCING ============== 3664.13 LDB: Largest compute 5784 load 0.022066 is 18.5% of average load 0.119467 LDB: Average compute 0.001366 is 1.1% of average load 0.119467 LDB: TIME 3664.13 LOAD: AVG 0.119467 MAX 0.176821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.758 MB LDB: TIME 3664.13 LOAD: AVG 0.119467 MAX 0.176821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.832 MB LDB: TIME 3664.13 LOAD: AVG 0.119467 MAX 0.176821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3664.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3664.14 PRESSURE: 1409000 175.86 -13.8939 45.6765 -13.8944 -1.07159 -2.79582 45.6758 -2.79449 88.3466 GPRESSURE: 1409000 176.213 -68.1894 107.152 -3.96212 33.0805 -55.3679 -29.524 0.869661 124.441 PRESSAVG: 1409000 -13.8227 -12.7917 -13.2987 -12.7917 -38.385 -16.4761 -13.2987 -16.476 29.625 GPRESSAVG: 1409000 -13.8663 -12.366 -12.7847 -12.3921 -38.5157 -16.5823 -13.8104 -16.3624 29.5754 TIMING: 1409000 CPU: 3662.44, 0.00259185/step Wall: 3662.44, 0.00259185/step, 6.18515 hours remaining, 204.566406 MB of memory in use. ENERGY: 1409000 607.6664 1887.8761 1844.1650 97.0921 -213328.3473 18238.8689 0.0000 0.0000 34562.9156 -156089.7632 299.2138 -190652.6789 -155989.8502 298.1529 87.7117 111.2449 561900.6045 -7.5276 -7.6022 PRESSURE: 1410000 -161.335 -4.9267 18.2658 -4.92595 -169.786 -38.4761 18.2664 -38.4755 -4.94633 GPRESSURE: 1410000 -111.159 -57.4006 -12.0863 91.9829 -103.865 -41.3914 67.2354 1.41914 -26.055 PRESSAVG: 1410000 11.6599 -18.9079 38.6358 -18.9079 -9.9593 -30.074 38.6358 -30.074 -0.947998 GPRESSAVG: 1410000 11.5508 -19.04 38.1603 -18.8291 -9.83081 -30.6833 39.0536 -29.5404 -0.938748 TIMING: 1410000 CPU: 3665.02, 0.00257796/step Wall: 3665.02, 0.00257796/step, 6.15131 hours remaining, 204.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410000 655.7373 1921.1803 1834.4119 118.6164 -213232.2341 18131.9479 0.0000 0.0000 34687.4112 -155882.9291 300.2916 -190570.3403 -155793.7630 298.3310 -112.0225 -80.3599 563425.5285 0.2509 0.2604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1410000 WRITING COORDINATES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1411000 -167.191 6.99816 -35.6001 6.99858 -162.058 109.677 -35.6 109.677 -377.03 GPRESSURE: 1411000 -136.718 59.3224 -28.7781 -45.4318 -98.7076 134.451 -34.6799 88.3482 -370.295 PRESSAVG: 1411000 -31.7097 32.3069 -2.71381 32.307 30.1025 0.144559 -2.71377 0.144578 -10.934 GPRESSAVG: 1411000 -31.9928 32.5183 -2.53391 31.5503 30.2389 0.541646 -3.14877 -0.346445 -10.7794 TIMING: 1411000 CPU: 3667.61, 0.00259022/step Wall: 3667.61, 0.00259022/step, 6.17982 hours remaining, 204.566406 MB of memory in use. ENERGY: 1411000 650.9089 1939.2481 1850.4140 101.6531 -213213.4065 18035.7303 0.0000 0.0000 34713.3932 -155922.0589 300.5165 -190635.4521 -155826.2485 299.0546 -235.4262 -201.9069 563208.8111 -4.1804 -4.1778 PRESSURE: 1412000 119.279 40.8251 -79.7353 40.8257 488.836 58.484 -79.7352 58.4831 -155.066 GPRESSURE: 1412000 168.092 6.67508 -198.4 63.8071 472.494 99.2034 -50.982 -4.12532 -80.9761 PRESSAVG: 1412000 -23.2302 -13.9799 -7.16152 -13.9799 28.1811 3.06091 -7.16151 3.06091 -0.674083 GPRESSAVG: 1412000 -22.8391 -14.2895 -7.1184 -13.4216 27.9959 3.00555 -7.00616 3.4512 -0.390014 TIMING: 1412000 CPU: 3670.17, 0.00256805/step Wall: 3670.17, 0.00256805/step, 6.12623 hours remaining, 204.566406 MB of memory in use. ENERGY: 1412000 615.9048 1898.8181 1834.5080 110.2398 -213378.8045 18490.6144 0.0000 0.0000 34342.0615 -156086.6579 297.3019 -190428.7194 -155990.7618 298.4074 151.0163 186.5368 562096.1172 1.4256 1.5889 LDB: ============= START OF LOAD BALANCING ============== 3674.2 LDB: ============== END OF LOAD BALANCING =============== 3674.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3674.2 LDB: ============= START OF LOAD BALANCING ============== 3674.46 LDB: Largest compute 5797 load 0.024597 is 20.6% of average load 0.119535 LDB: Average compute 0.001368 is 1.1% of average load 0.119535 LDB: TIME 3674.46 LOAD: AVG 0.119535 MAX 0.174866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.02 MB LDB: TIME 3674.47 LOAD: AVG 0.119535 MAX 0.174866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: TIME 3674.47 LOAD: AVG 0.119535 MAX 0.174866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: ============== END OF LOAD BALANCING =============== 3674.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3674.47 PRESSURE: 1413000 -6.81794 91.6371 -46.6508 91.6362 211.672 -10.2247 -46.6505 -10.224 69.0357 GPRESSURE: 1413000 30.344 93.9366 51.9385 133.586 186.215 75.925 -9.05254 -25.0879 142.518 PRESSAVG: 1413000 32.3897 -21.5451 1.80345 -21.5452 -14.7973 35.9365 1.80345 35.9365 -0.265206 GPRESSAVG: 1413000 32.598 -21.3771 1.48878 -21.9345 -14.5958 36.3109 2.00257 35.597 -0.544393 TIMING: 1413000 CPU: 3672.77, 0.00259603/step Wall: 3672.77, 0.00259603/step, 6.19225 hours remaining, 203.746094 MB of memory in use. ENERGY: 1413000 617.9053 1908.5457 1828.3942 98.1035 -212710.9358 18216.4327 0.0000 0.0000 34355.8008 -155685.7536 297.4208 -190041.5544 -155595.7358 298.7933 91.2967 119.6925 561877.0376 5.7757 5.8193 PRESSURE: 1414000 65.2165 204.542 75.2543 204.543 -124.874 -103.901 75.2525 -103.902 -161.618 GPRESSURE: 1414000 141.204 212.964 129.089 178.354 -103.967 -111.642 33.1332 -57.5415 -160.649 PRESSAVG: 1414000 3.66668 33.9163 3.65223 33.9163 -5.77135 -10.9593 3.65222 -10.9594 9.43442 GPRESSAVG: 1414000 3.45988 33.3404 3.83764 34.12 -5.56134 -11.3637 3.64219 -10.7284 9.51932 TIMING: 1414000 CPU: 3675.35, 0.00257865/step Wall: 3675.35, 0.00257865/step, 6.15007 hours remaining, 204.003906 MB of memory in use. ENERGY: 1414000 647.2951 1887.5417 1856.7737 114.8249 -212431.8156 17921.3051 0.0000 0.0000 34487.8201 -155516.2550 298.5637 -190004.0751 -155419.8467 299.8924 -73.7584 -41.1376 562941.9129 2.4433 2.4726 PRESSURE: 1415000 -81.6144 53.6837 40.0366 53.6845 -145.885 -245.768 40.036 -245.768 -330.657 GPRESSURE: 1415000 -43.0036 20.5973 13.7794 67.6646 -88.013 -329.887 -20.0979 -142.667 -318.754 PRESSAVG: 1415000 20.1347 -43.2488 6.69468 -43.2488 -18.3722 21.2584 6.69468 21.2585 15.5608 GPRESSAVG: 1415000 20.1476 -42.6778 7.20256 -43.4236 -18.4569 21.6411 6.43592 21.0982 15.6274 TIMING: 1415000 CPU: 3677.94, 0.00259302/step Wall: 3677.94, 0.00259302/step, 6.18364 hours remaining, 204.003906 MB of memory in use. ENERGY: 1415000 657.5319 1903.4421 1842.8771 106.8791 -213055.1169 18190.0870 0.0000 0.0000 34576.5800 -155777.7197 299.3321 -190354.2997 -155689.6612 299.7075 -186.0523 -149.9235 562969.0773 5.7744 5.7727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1415000 WRITING COORDINATES TO RESTART FILE AT STEP 1415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1416000 40.4129 -24.7236 171.598 -24.7224 -222.677 -63.7452 171.598 -63.7439 -71.724 GPRESSURE: 1416000 89.2112 -50.9885 189.601 -12.1183 -161.705 -114.37 123.563 25.0542 -86.0334 PRESSAVG: 1416000 13.0266 3.42422 -7.46562 3.42422 0.221542 -6.67398 -7.46564 -6.67401 -18.0727 GPRESSAVG: 1416000 13.095 3.36458 -7.42541 3.38034 0.308099 -6.66201 -7.82738 -6.6468 -18.2048 TIMING: 1416000 CPU: 3680.55, 0.00260989/step Wall: 3680.55, 0.00260989/step, 6.22315 hours remaining, 204.062500 MB of memory in use. ENERGY: 1416000 630.3114 1924.7297 1865.8873 97.6251 -213129.1950 18126.7976 0.0000 0.0000 34313.6084 -156170.2355 297.0555 -190483.8439 -156077.6155 298.8725 -84.6626 -52.8424 562400.9754 -1.6082 -1.6006 LDB: ============= START OF LOAD BALANCING ============== 3684.57 LDB: ============== END OF LOAD BALANCING =============== 3684.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3684.58 LDB: ============= START OF LOAD BALANCING ============== 3684.83 LDB: Largest compute 5797 load 0.023346 is 19.5% of average load 0.119529 LDB: Average compute 0.001371 is 1.1% of average load 0.119529 LDB: TIME 3684.84 LOAD: AVG 0.119529 MAX 0.175381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 3684.84 LOAD: AVG 0.119529 MAX 0.175381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.047 MB LDB: TIME 3684.84 LOAD: AVG 0.119529 MAX 0.175381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3684.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3684.85 PRESSURE: 1417000 -8.88126 -140.786 -176.454 -140.785 -231.109 4.6087 -176.453 4.61034 376.729 GPRESSURE: 1417000 34.6221 -240.834 -193.584 -119.449 -194.417 38.1915 -167.404 -40.5955 396.157 PRESSAVG: 1417000 2.6472 -0.612807 -12.6308 -0.612797 -39.5224 -32.1976 -12.6308 -32.1976 33.5555 GPRESSAVG: 1417000 2.70222 -0.602077 -13.3275 -0.403916 -39.5439 -32.7044 -11.762 -31.8872 33.6784 TIMING: 1417000 CPU: 3683.15, 0.00259658/step Wall: 3683.15, 0.00259658/step, 6.19069 hours remaining, 205.027344 MB of memory in use. ENERGY: 1417000 617.8637 1843.8962 1843.3739 117.0916 -213196.9062 18220.4148 0.0000 0.0000 34668.3091 -155885.9569 300.1262 -190554.2660 -155793.5967 298.5609 45.5798 78.7875 561725.3143 -1.1066 -1.0544 PRESSURE: 1418000 -3.43769 106.733 65.5998 106.732 81.448 -71.3433 65.5989 -71.3418 -9.37042 GPRESSURE: 1418000 6.9712 52.4142 61.9883 120.36 147.715 -21.8795 -11.9447 -138.478 13.8213 PRESSAVG: 1418000 7.09087 -14.2864 -11.0354 -14.2864 20.715 13.8414 -11.0354 13.8414 -25.1894 GPRESSAVG: 1418000 7.01789 -14.3314 -10.7508 -14.0314 20.9259 14.1664 -11.8633 13.5602 -25.198 TIMING: 1418000 CPU: 3685.74, 0.00258706/step Wall: 3685.74, 0.00258706/step, 6.16726 hours remaining, 205.230469 MB of memory in use. ENERGY: 1418000 647.3929 1893.9419 1848.0144 114.9340 -213100.6007 18248.9068 0.0000 0.0000 34493.0382 -155854.3725 298.6089 -190347.4106 -155763.6368 299.0021 22.8799 56.1693 560948.1922 0.8721 0.9153 PRESSURE: 1419000 -205.22 8.72877 -31.6851 8.72861 304.828 -113.281 -31.6834 -113.28 198.525 GPRESSURE: 1419000 -147.343 42.5424 -130.763 -2.29564 275.826 -90.9504 -15.9798 -172.568 267.926 PRESSAVG: 1419000 -17.0363 -1.9424 2.40147 -1.94241 -27.2008 13.0013 2.4015 13.0014 41.5384 GPRESSAVG: 1419000 -16.988 -1.81859 3.06859 -2.30921 -27.2658 13.3285 2.72933 13.4183 41.8383 TIMING: 1419000 CPU: 3688.31, 0.00257857/step Wall: 3688.31, 0.00257857/step, 6.1463 hours remaining, 205.230469 MB of memory in use. ENERGY: 1419000 630.1853 1891.5604 1832.1500 103.8736 -213012.4038 18184.1996 0.0000 0.0000 34898.2908 -155472.1442 302.1172 -190370.4350 -155380.4545 299.3133 99.3776 132.1364 562297.2871 -0.8996 -0.8052 PRESSURE: 1420000 275.508 -9.05607 12.2794 -9.05451 -25.7923 122.155 12.2777 122.155 67.7647 GPRESSURE: 1420000 278.916 10.7517 61.0819 -41.648 -20.7852 104.206 48.8887 146.255 156.065 PRESSAVG: 1420000 -34.8668 -30.5321 -5.88995 -30.5322 -5.51394 37.6358 -5.88997 37.6358 33.1627 GPRESSAVG: 1420000 -34.718 -30.9226 -6.18232 -30.1512 -5.41754 37.3135 -5.56699 37.4925 33.0059 TIMING: 1420000 CPU: 3690.89, 0.00257986/step Wall: 3690.89, 0.00257986/step, 6.14867 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420000 628.0235 1884.8788 1828.8696 111.3865 -213178.8673 18517.6191 0.0000 0.0000 34701.1080 -155506.9820 300.4102 -190208.0899 -155415.0054 299.5512 105.8267 138.0652 564042.1832 -2.4060 -2.3766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1420000 WRITING VELOCITIES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1420000 WRITING COORDINATES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 3695 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3695 LDB: =============== DONE WITH MIGRATION ================ 3695 LDB: ============= START OF LOAD BALANCING ============== 3695.27 LDB: Largest compute 5784 load 0.023706 is 19.8% of average load 0.119437 LDB: Average compute 0.001371 is 1.1% of average load 0.119437 LDB: TIME 3695.27 LOAD: AVG 0.119437 MAX 0.169683 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.855 MB LDB: TIME 3695.27 LOAD: AVG 0.119437 MAX 0.169683 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.855 MB LDB: TIME 3695.27 LOAD: AVG 0.119437 MAX 0.169683 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3695.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3695.28 PRESSURE: 1421000 10.3996 -6.58412 94.5069 -6.58412 -99.531 158.796 94.507 158.794 -57.5524 GPRESSURE: 1421000 -3.39093 -9.34109 -52.5804 -16.4604 -69.299 132.604 190.865 223.401 16.8489 PRESSAVG: 1421000 -10.6918 10.1112 35.9971 10.1112 22.8023 -11.766 35.9971 -11.766 -7.27862 GPRESSAVG: 1421000 -11.0311 10.1316 35.8221 9.49902 22.9846 -11.7933 36.132 -11.6903 -7.27794 TIMING: 1421000 CPU: 3693.58, 0.00268454/step Wall: 3693.58, 0.00268454/step, 6.39741 hours remaining, 206.878906 MB of memory in use. ENERGY: 1421000 615.0101 1936.1119 1849.2223 108.7619 -212812.7522 18078.9803 0.0000 0.0000 34281.8165 -155942.8492 296.7803 -190224.6657 -155852.0658 298.6753 -48.8946 -18.6137 562448.3674 1.6106 1.5585 PRESSURE: 1422000 -29.7687 87.7779 -11.5017 87.7781 17.8363 0.509635 -11.5025 0.510024 34.332 GPRESSURE: 1422000 -18.9674 64.0748 71.3032 70.8885 83.0897 -40.2002 -50.4125 -22.3399 62.6029 PRESSAVG: 1422000 2.02344 -9.98096 14.2432 -9.98093 -12.1133 32.2608 14.2431 32.2607 19.2369 GPRESSAVG: 1422000 2.12823 -9.4775 14.2459 -9.83278 -12.1926 32.2403 14.0392 32.4102 19.3381 TIMING: 1422000 CPU: 3696.16, 0.00258181/step Wall: 3696.16, 0.00258181/step, 6.15188 hours remaining, 206.878906 MB of memory in use. ENERGY: 1422000 621.7522 1981.6687 1827.1547 108.9080 -213247.3954 18280.7118 0.0000 0.0000 34557.6187 -155869.5812 299.1680 -190427.1999 -155770.9918 299.1994 7.4665 42.2417 563039.5545 3.0490 3.0912 PRESSURE: 1423000 -182.64 77.9442 -24.2804 77.9426 76.1782 -38.6189 -24.2803 -38.6185 336.441 GPRESSURE: 1423000 -136.885 10.9374 -85.6573 139.149 104.158 -77.9961 -38.9406 -110.151 370.084 PRESSAVG: 1423000 -6.04731 -24.5416 -5.93212 -24.5416 -7.9078 20.405 -5.93214 20.405 16.7984 GPRESSAVG: 1423000 -6.05382 -25.2508 -6.16244 -24.6714 -8.00492 20.6167 -5.85082 20.2141 16.6008 TIMING: 1423000 CPU: 3698.73, 0.00256964/step Wall: 3698.73, 0.00256964/step, 6.12217 hours remaining, 206.878906 MB of memory in use. ENERGY: 1423000 659.3070 1874.7934 1808.6058 112.2194 -213416.8023 18440.6889 0.0000 0.0000 34656.5612 -155864.6267 300.0245 -190521.1879 -155766.7733 299.4764 76.6599 112.4523 561482.6616 0.9478 0.8474 PRESSURE: 1424000 -216.768 -79.5831 -56.744 -79.5831 232.451 -189.762 -56.7432 -189.762 -52.0681 GPRESSURE: 1424000 -169.384 -60.5844 -9.36698 -61.4116 251.034 -216.866 -88.6571 -173.526 -25.0669 PRESSAVG: 1424000 -1.22094 -25.2103 -22.4186 -25.2103 8.86488 11.1657 -22.4185 11.1656 3.82203 GPRESSAVG: 1424000 -1.06685 -24.5599 -22.1905 -25.5487 8.92878 11.0566 -22.5741 11.3794 3.86845 TIMING: 1424000 CPU: 3701.3, 0.00256516/step Wall: 3701.3, 0.00256516/step, 6.11078 hours remaining, 206.878906 MB of memory in use. ENERGY: 1424000 643.1243 1901.3253 1827.1144 102.0569 -212566.2767 18108.6234 0.0000 0.0000 34741.9100 -155242.1224 300.7634 -189984.0324 -155148.2792 300.1716 -12.1286 18.8612 562242.6712 3.8220 3.9101 LDB: ============= START OF LOAD BALANCING ============== 3705.32 LDB: ============== END OF LOAD BALANCING =============== 3705.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3705.32 LDB: ============= START OF LOAD BALANCING ============== 3705.57 LDB: Largest compute 5784 load 0.022998 is 19.2% of average load 0.119474 LDB: Average compute 0.001367 is 1.1% of average load 0.119474 LDB: TIME 3705.58 LOAD: AVG 0.119474 MAX 0.174172 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.68 MB LDB: TIME 3705.58 LOAD: AVG 0.119474 MAX 0.174172 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: TIME 3705.58 LOAD: AVG 0.119474 MAX 0.174172 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: ============== END OF LOAD BALANCING =============== 3705.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3705.58 PRESSURE: 1425000 50.6211 52.4827 166.97 52.4835 186.866 93.0895 166.97 93.0899 -33.8298 GPRESSURE: 1425000 64.5685 30.9577 164.521 6.77903 234.815 175.564 133.101 16.5461 -2.38402 PRESSAVG: 1425000 -3.47627 -3.63333 17.7301 -3.63336 13.3357 -15.9204 17.7301 -15.9204 1.04103 GPRESSAVG: 1425000 -3.45737 -4.097 18.0655 -3.4787 13.3908 -15.5817 17.8705 -15.6423 1.08587 TIMING: 1425000 CPU: 3703.87, 0.00257912/step Wall: 3703.87, 0.00257912/step, 6.14331 hours remaining, 204.113281 MB of memory in use. ENERGY: 1425000 647.1782 1898.1690 1852.9061 106.1363 -212587.7971 18127.6973 0.0000 0.0000 34466.1877 -155489.5224 298.3764 -189955.7101 -155397.8416 300.5331 67.8858 98.9999 561600.8504 3.6335 3.6731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1425000 WRITING VELOCITIES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1425000 WRITING COORDINATES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1426000 74.4242 84.2144 -111.119 84.2132 159.546 -169.14 -111.119 -169.14 -110.932 GPRESSURE: 1426000 150.434 33.2106 -58.7399 80.602 158.858 -162.907 -183.045 -188.678 -88.3832 PRESSAVG: 1426000 11.9631 3.18735 5.37187 3.1873 -6.54193 -3.64649 5.37185 -3.64644 -17.7064 GPRESSAVG: 1426000 12.2001 3.09558 5.23103 3.60484 -6.8059 -3.86021 5.72217 -3.7389 -17.7105 TIMING: 1426000 CPU: 3706.46, 0.00258786/step Wall: 3706.46, 0.00258786/step, 6.16342 hours remaining, 204.113281 MB of memory in use. ENERGY: 1426000 620.1277 1876.8382 1844.7413 105.2869 -212639.5030 18185.8125 0.0000 0.0000 34654.1802 -155352.5163 300.0039 -190006.6965 -155257.3525 299.8694 41.0129 73.6362 562038.1882 -4.0951 -4.1054 PRESSURE: 1427000 -78.8899 -141.939 -165.136 -141.939 96.297 -64.5359 -165.137 -64.5358 68.756 GPRESSURE: 1427000 -42.3748 -74.9574 -151.162 -148.003 126.733 -126.111 -72.1501 -92.7021 95.2236 PRESSAVG: 1427000 -2.9404 1.77102 -11.8336 1.771 23.3127 3.10259 -11.8336 3.10258 -8.56796 GPRESSAVG: 1427000 -3.3416 1.82976 -11.7358 1.24618 23.8918 3.31453 -11.5567 3.00797 -8.73041 TIMING: 1427000 CPU: 3709.04, 0.00258082/step Wall: 3709.04, 0.00258082/step, 6.14593 hours remaining, 204.113281 MB of memory in use. ENERGY: 1427000 662.8177 1849.4105 1821.2916 99.7801 -212863.4093 18288.5942 0.0000 0.0000 34390.1067 -155751.4084 297.7178 -190141.5151 -155653.9692 299.7938 28.7211 59.8607 563663.8782 3.9348 3.9399 PRESSURE: 1428000 -56.7512 -83.5455 -2.05671 -83.5458 71.317 -28.8649 -2.05617 -28.865 26.8623 GPRESSURE: 1428000 -62.3844 -109.055 -57.4059 4.53799 162.455 -5.63929 74.0422 -1.85809 37.4586 PRESSAVG: 1428000 -28.0171 33.3968 -3.77749 33.3968 21.0427 13.1669 -3.77747 13.1669 17.4271 GPRESSAVG: 1428000 -27.9467 33.5906 -4.38336 33.9471 20.7281 13.3169 -4.03956 12.7059 17.7364 TIMING: 1428000 CPU: 3711.62, 0.00257702/step Wall: 3711.62, 0.00257702/step, 6.13618 hours remaining, 204.113281 MB of memory in use. ENERGY: 1428000 643.6841 1855.6926 1850.4777 110.9678 -212844.7144 18143.2967 0.0000 0.0000 34663.3543 -155577.2413 300.0833 -190240.5956 -155484.7395 299.5043 13.8094 45.8432 562691.8576 3.4842 3.5059 LDB: ============= START OF LOAD BALANCING ============== 3715.64 LDB: ============== END OF LOAD BALANCING =============== 3715.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3715.64 LDB: ============= START OF LOAD BALANCING ============== 3715.9 LDB: Largest compute 5797 load 0.023235 is 19.4% of average load 0.119503 LDB: Average compute 0.001368 is 1.1% of average load 0.119503 LDB: TIME 3715.91 LOAD: AVG 0.119503 MAX 0.174817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.824 MB LDB: TIME 3715.91 LOAD: AVG 0.119503 MAX 0.174817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: TIME 3715.91 LOAD: AVG 0.119503 MAX 0.174817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: ============== END OF LOAD BALANCING =============== 3715.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3715.91 PRESSURE: 1429000 -302.647 -1.88807 -72.7606 -1.88756 158.501 6.08466 -72.7604 6.08605 -215.481 GPRESSURE: 1429000 -213.339 66.0158 -144.186 31.255 94.2337 37.3327 -36.5824 -85.0497 -142.857 PRESSAVG: 1429000 4.30198 -36.7952 -4.32139 -36.7951 -14.2791 -0.383643 -4.32136 -0.38367 10.453 GPRESSAVG: 1429000 4.41695 -37.1619 -3.63822 -36.9166 -14.4695 -0.175756 -4.81546 -0.162561 10.5564 TIMING: 1429000 CPU: 3714.21, 0.00259158/step Wall: 3714.21, 0.00259158/step, 6.17012 hours remaining, 204.824219 MB of memory in use. ENERGY: 1429000 632.9671 1888.5463 1859.1240 104.7771 -212493.4136 17825.7487 0.0000 0.0000 34558.0425 -155624.2078 299.1716 -190182.2504 -155531.1751 300.1971 -119.8758 -87.3208 562598.3750 0.1586 0.1679 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1430000 WRITING COORDINATES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1430000 -192.31 -0.511097 60.341 -0.511134 -217.092 79.8431 60.3419 79.8453 -280.277 GPRESSURE: 1430000 -135.039 47.8316 99.9744 -95.0104 -208.831 71.9708 37.6043 61.9836 -258.611 PRESSAVG: 1430000 16.4282 -22.685 14.5754 -22.6849 0.274305 15.4815 14.5754 15.4815 -11.8751 GPRESSAVG: 1430000 16.5799 -21.8359 14.5003 -23.1581 0.332733 14.9938 14.971 15.9323 -11.7913 TIMING: 1430000 CPU: 3716.81, 0.00260261/step Wall: 3716.81, 0.00260261/step, 6.19565 hours remaining, 205.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430000 665.7119 1864.8793 1842.4367 111.8359 -212657.2082 17705.5056 0.0000 0.0000 34571.9831 -155894.8558 299.2923 -190466.8388 -155793.8811 299.1615 -229.8931 -200.8270 562730.9242 1.6091 1.7071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1430000 PRESSURE: 1431000 -49.3638 -66.9225 -153.226 -66.9224 31.469 2.60385 -153.226 2.60297 32.8347 GPRESSURE: 1431000 -44.7616 -80.7257 -109.432 -117.979 119.356 24.5581 -276.074 -31.7733 46.6265 PRESSAVG: 1431000 -20.9816 -2.67501 -4.03251 -2.67499 12.7637 6.43738 -4.03252 6.43739 5.41362 GPRESSAVG: 1431000 -20.8609 -3.21351 -4.12812 -2.65513 12.8996 7.22622 -3.90944 5.92017 5.29456 TIMING: 1431000 CPU: 3719.38, 0.00257005/step Wall: 3719.38, 0.00257005/step, 6.11744 hours remaining, 205.152344 MB of memory in use. ENERGY: 1431000 640.4655 1884.2479 1848.5614 96.2749 -212860.4446 18149.0627 0.0000 0.0000 34548.2352 -155693.5970 299.0867 -190241.8322 -155601.8483 299.1491 4.9800 40.4069 562567.4499 -0.9348 -0.8889 PRESSURE: 1432000 -375.93 -18.0114 80.432 -18.0112 -148.537 -57.7825 80.433 -57.7828 -39.0478 GPRESSURE: 1432000 -363.052 -49.5192 102.204 29.0605 -92.5693 -47.8454 10.747 24.6046 -16.1362 PRESSAVG: 1432000 13.2508 -12.616 -13.8438 -12.6159 27.5515 -8.37723 -13.8438 -8.37724 -12.3477 GPRESSAVG: 1432000 13.1147 -12.9263 -13.7797 -12.3758 27.2825 -8.9418 -13.7243 -7.8762 -12.2866 TIMING: 1432000 CPU: 3721.97, 0.00258456/step Wall: 3721.97, 0.00258456/step, 6.15125 hours remaining, 205.152344 MB of memory in use. ENERGY: 1432000 662.9565 1878.0468 1843.1742 97.9250 -212974.8753 18044.8312 0.0000 0.0000 34521.4465 -155926.4950 298.8548 -190447.9415 -155831.5434 299.0829 -187.8384 -157.2525 561298.2425 9.4848 9.3702 LDB: ============= START OF LOAD BALANCING ============== 3726 LDB: ============== END OF LOAD BALANCING =============== 3726 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3726 LDB: ============= START OF LOAD BALANCING ============== 3726.26 LDB: Largest compute 5797 load 0.023243 is 19.5% of average load 0.119487 LDB: Average compute 0.001365 is 1.1% of average load 0.119487 LDB: TIME 3726.26 LOAD: AVG 0.119487 MAX 0.173475 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.383 MB LDB: TIME 3726.26 LOAD: AVG 0.119487 MAX 0.173475 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.383 MB LDB: TIME 3726.26 LOAD: AVG 0.119487 MAX 0.173475 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3726.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3726.27 PRESSURE: 1433000 -123.857 -59.9493 -190.469 -59.9492 -161.661 -110.957 -190.469 -110.957 -96.821 GPRESSURE: 1433000 -57.4603 -65.4859 -192.411 3.69958 -151.079 -127.542 -291.111 -54.1239 -74.3685 PRESSAVG: 1433000 12.8892 -5.76686 3.96264 -5.7669 31.0234 2.15689 3.96266 2.15692 -45.8376 GPRESSAVG: 1433000 12.6562 -5.42786 3.88238 -5.41149 31.3373 2.3277 3.75232 1.76155 -45.787 TIMING: 1433000 CPU: 3724.57, 0.00259742/step Wall: 3724.57, 0.00259742/step, 6.18115 hours remaining, 204.566406 MB of memory in use. ENERGY: 1433000 623.6660 1926.1465 1832.2937 95.2247 -212769.2319 18038.7605 0.0000 0.0000 34578.0517 -155675.0887 299.3449 -190253.1404 -155584.7213 299.3002 -127.4464 -94.3028 563955.8400 -0.6417 -0.5978 PRESSURE: 1434000 19.0839 -39.3842 66.0737 -39.3838 241.332 -93.0462 66.0735 -93.0475 125.058 GPRESSURE: 1434000 44.1042 -25.267 204.642 -28.1595 221.513 -23.2057 9.38324 -130.873 219.962 PRESSAVG: 1434000 6.0946 10.125 0.0552529 10.125 18.5846 -5.51686 0.0552858 -5.51684 0.803806 GPRESSAVG: 1434000 6.18732 10.2201 0.715995 9.84245 18.367 -5.59752 -0.321558 -5.33377 0.923435 TIMING: 1434000 CPU: 3727.15, 0.00258598/step Wall: 3727.15, 0.00258598/step, 6.15319 hours remaining, 204.824219 MB of memory in use. ENERGY: 1434000 632.9843 1855.1397 1833.7228 106.7436 -213174.6393 18383.7362 0.0000 0.0000 34595.7318 -155766.5808 299.4979 -190362.3126 -155657.4682 299.5300 128.4914 161.8598 561793.9671 8.4943 8.4926 PRESSURE: 1435000 319.21 -39.0312 148.838 -39.0318 -50.8066 -22.8432 148.838 -22.8422 -75.5933 GPRESSURE: 1435000 356.161 23.4802 56.1386 -21.5578 4.46726 36.3468 203.834 -60.5713 -73.757 PRESSAVG: 1435000 7.18848 12.4276 -16.7686 12.4276 -2.00905 23.6414 -16.7686 23.6413 2.48216 GPRESSAVG: 1435000 7.08807 12.2573 -17.4522 12.948 -1.94102 23.522 -16.3053 24.0845 2.50013 TIMING: 1435000 CPU: 3729.72, 0.00257134/step Wall: 3729.72, 0.00257134/step, 6.11766 hours remaining, 204.824219 MB of memory in use. ENERGY: 1435000 644.1970 1879.5443 1859.3735 104.4298 -212918.3833 18189.0540 0.0000 0.0000 34736.2264 -155505.5584 300.7142 -190241.7848 -155412.3481 299.6255 64.2701 95.6237 561535.8171 2.5539 2.5491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1435000 WRITING COORDINATES TO RESTART FILE AT STEP 1435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1436000 186.115 -129.143 -151.621 -129.143 122.697 42.1203 -151.621 42.1199 451.219 GPRESSURE: 1436000 210.107 -105.983 -118.285 -98.4824 188.219 -45.0392 -211.008 78.2079 486.876 PRESSAVG: 1436000 -32.8881 -11.5852 7.98946 -11.5853 1.81164 2.9579 7.98948 2.95792 34.3931 GPRESSAVG: 1436000 -32.8994 -11.6246 8.47483 -11.5809 1.77179 3.01711 7.88655 2.64434 34.4391 TIMING: 1436000 CPU: 3732.4, 0.00267648/step Wall: 3732.4, 0.00267648/step, 6.36705 hours remaining, 204.824219 MB of memory in use. ENERGY: 1436000 640.3271 1848.3138 1845.4082 101.7903 -213728.2259 18631.4362 0.0000 0.0000 34827.3794 -155833.5709 301.5033 -190660.9502 -155744.2581 299.0056 253.3437 295.0671 559869.5022 1.1056 1.1039 LDB: ============= START OF LOAD BALANCING ============== 3736.42 LDB: ============== END OF LOAD BALANCING =============== 3736.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3736.42 LDB: ============= START OF LOAD BALANCING ============== 3736.68 LDB: Largest compute 5784 load 0.023377 is 19.6% of average load 0.119456 LDB: Average compute 0.001367 is 1.1% of average load 0.119456 LDB: TIME 3736.69 LOAD: AVG 0.119456 MAX 0.169418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.336 MB LDB: TIME 3736.69 LOAD: AVG 0.119456 MAX 0.169418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.336 MB LDB: TIME 3736.69 LOAD: AVG 0.119456 MAX 0.169418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3736.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3736.69 PRESSURE: 1437000 89.2635 76.6372 14.461 76.6354 114.014 -10.3492 14.4613 -10.3516 101.129 GPRESSURE: 1437000 95.899 -33.1256 53.3699 168.101 197.477 19.2178 -12.6558 -14.0994 100.833 PRESSAVG: 1437000 -12.5065 19.6069 -6.48851 19.6069 5.82286 3.65048 -6.4885 3.65047 -6.79094 GPRESSAVG: 1437000 -12.8028 19.6808 -6.70506 19.4075 6.15931 3.46014 -6.77072 3.86319 -7.07153 TIMING: 1437000 CPU: 3734.99, 0.00259271/step Wall: 3734.99, 0.00259271/step, 6.16705 hours remaining, 204.882812 MB of memory in use. ENERGY: 1437000 642.9974 1849.7227 1839.4774 105.9921 -212918.7321 18315.9069 0.0000 0.0000 34666.6238 -155498.0120 300.1116 -190164.6358 -155398.8088 299.1657 101.4689 131.4027 562626.5481 -4.4915 -4.5717 PRESSURE: 1438000 6.57286 -75.5676 30.8349 -75.5672 63.0874 127.915 30.8342 127.917 34.0679 GPRESSURE: 1438000 60.5333 -67.1877 87.4692 -158.085 68.1263 23.6365 26.5243 207.266 65.8602 PRESSAVG: 1438000 -14.467 40.2432 -8.56752 40.2432 2.425 15.7655 -8.56754 15.7656 16.581 GPRESSAVG: 1438000 -14.1757 40.5218 -8.77688 40.1755 1.97719 16.0794 -7.96441 15.5157 16.4695 TIMING: 1438000 CPU: 3737.56, 0.00256831/step Wall: 3737.56, 0.00256831/step, 6.10829 hours remaining, 204.949219 MB of memory in use. ENERGY: 1438000 603.3545 1867.3447 1830.1622 103.2582 -212906.1598 18283.1249 0.0000 0.0000 34435.4969 -155783.4184 298.1107 -190218.9153 -155685.9981 299.5855 34.5761 64.8399 562271.4373 1.5130 1.4237 PRESSURE: 1439000 121.315 -119.067 68.0414 -119.067 50.723 141.509 68.0414 141.508 75.9624 GPRESSURE: 1439000 183.916 -112.014 149.121 -93.3743 71.2102 156.119 36.8153 55.2707 87.1226 PRESSAVG: 1439000 -1.93402 19.0151 5.23531 19.0151 36.3011 17.6784 5.23526 17.6784 -36.5952 GPRESSAVG: 1439000 -1.85561 19.0933 5.04982 19.3646 36.0697 17.7566 5.6535 17.5303 -36.4703 TIMING: 1439000 CPU: 3740.13, 0.00257224/step Wall: 3740.13, 0.00257224/step, 6.11692 hours remaining, 204.949219 MB of memory in use. ENERGY: 1439000 643.5434 1899.7771 1829.7788 103.8644 -212960.4471 18308.6635 0.0000 0.0000 34232.8492 -155941.9709 296.3564 -190174.8201 -155854.0625 298.4277 82.6670 114.0830 562473.4042 -0.7427 -0.7521 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1440000 WRITING COORDINATES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1440000 -30.1956 -122.289 103.59 -122.287 27.6491 58.4184 103.589 58.4186 -79.1352 GPRESSURE: 1440000 -25.0562 -153.019 69.726 -58.8364 52.1718 36.0551 58.8346 94.8438 1.87283 PRESSAVG: 1440000 -11.4866 -57.6655 1.68267 -57.6655 -0.112872 11.6726 1.68265 11.6726 -3.88287 GPRESSAVG: 1440000 -11.62 -58.3292 1.61587 -57.416 -0.0101171 12.1925 1.19695 11.6441 -3.92113 TIMING: 1440000 CPU: 3742.78, 0.00264272/step Wall: 3742.78, 0.00264272/step, 6.2838 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440000 638.5492 1844.6011 1830.5759 111.6321 -213082.3250 18168.1163 0.0000 0.0000 34661.8631 -155826.9873 300.0704 -190488.8504 -155734.8349 297.9870 -27.2272 9.6628 562227.0914 -5.1608 -5.1838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1440000 WRITING VELOCITIES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3746.81 LDB: ============== END OF LOAD BALANCING =============== 3746.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3746.81 LDB: ============= START OF LOAD BALANCING ============== 3747.07 LDB: Largest compute 5797 load 0.023729 is 19.9% of average load 0.119405 LDB: Average compute 0.001377 is 1.2% of average load 0.119405 LDB: TIME 3747.07 LOAD: AVG 0.119405 MAX 0.168236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.453 MB LDB: TIME 3747.07 LOAD: AVG 0.119405 MAX 0.168236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: TIME 3747.07 LOAD: AVG 0.119405 MAX 0.168236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: ============== END OF LOAD BALANCING =============== 3747.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3747.08 PRESSURE: 1441000 28.2682 57.6251 -85.3767 57.6249 -340.845 1.33325 -85.3762 1.33445 -186.338 GPRESSURE: 1441000 88.4721 79.1809 -66.8493 32.6606 -320.336 -40.9354 -118.146 -2.02384 -173.22 PRESSAVG: 1441000 -6.91052 -9.94985 24.7644 -9.94982 18.5728 15.6339 24.7644 15.6339 -11.3137 GPRESSAVG: 1441000 -6.93338 -9.75972 24.9669 -10.6092 18.5009 15.3683 24.6091 16.012 -11.2258 TIMING: 1441000 CPU: 3745.38, 0.0026048/step Wall: 3745.38, 0.0026048/step, 6.19292 hours remaining, 204.179688 MB of memory in use. ENERGY: 1441000 634.9858 1850.0478 1863.7026 103.2853 -212236.6656 17926.9974 0.0000 0.0000 34449.0225 -155408.6242 298.2278 -189857.6467 -155314.0186 299.2263 -166.3049 -135.0279 566553.7986 0.1162 0.1139 PRESSURE: 1442000 145.49 25.0856 5.66918 25.0868 87.8463 128.11 5.66909 128.11 -15.2292 GPRESSURE: 1442000 135.466 47.2436 36.1572 32.5432 97.2954 81.1628 -41.5135 35.9769 74.1823 PRESSAVG: 1442000 19.2746 -1.52433 5.0216 -1.52435 -41.2624 10.2351 5.02157 10.2351 26.552 GPRESSAVG: 1442000 19.7573 -1.19467 4.56271 -1.34321 -41.5961 9.92842 4.88066 10.2431 26.4152 TIMING: 1442000 CPU: 3747.96, 0.00257905/step Wall: 3747.96, 0.00257905/step, 6.13098 hours remaining, 204.382812 MB of memory in use. ENERGY: 1442000 627.3748 1900.8756 1861.5982 110.3841 -212330.6392 18186.6372 0.0000 0.0000 34572.8350 -155070.9344 299.2997 -189643.7694 -154973.4922 301.0984 72.7024 102.3146 562412.8411 1.5214 1.5255 PRESSURE: 1443000 56.3236 -58.6967 52.1816 -58.6954 -122.517 -58.6717 52.1813 -58.6727 -209.823 GPRESSURE: 1443000 85.1393 -73.9241 28.9271 -11.9185 -58.2333 -130.935 -41.5757 -119.052 -208.699 PRESSAVG: 1443000 12.8557 -0.411322 4.33552 -0.411326 -20.9508 7.00962 4.33548 7.00964 -2.46439 GPRESSAVG: 1443000 12.6407 -0.512382 4.5044 -0.361587 -20.596 7.43291 4.54728 6.78721 -2.6236 TIMING: 1443000 CPU: 3750.54, 0.00257996/step Wall: 3750.54, 0.00257996/step, 6.13243 hours remaining, 204.382812 MB of memory in use. ENERGY: 1443000 640.3447 1827.9716 1885.1889 107.1978 -212355.8763 17894.7111 0.0000 0.0000 34718.0592 -155282.4030 300.5569 -190000.4623 -155181.1430 300.7105 -92.0053 -60.5976 562444.3974 -3.5198 -3.5263 PRESSURE: 1444000 -169.824 -49.9323 191.981 -49.9333 -9.36769 4.61108 191.98 4.61103 47.6904 GPRESSURE: 1444000 -174.519 -29.1966 266.392 -76.9757 81.9537 31.148 101.37 -19.129 54.7343 PRESSAVG: 1444000 -18.6874 -6.7923 -22.3854 -6.79226 16.2427 21.0581 -22.3855 21.058 10.796 GPRESSAVG: 1444000 -18.6412 -6.37383 -21.5663 -6.8662 16.1468 20.7725 -22.7774 21.1082 10.6869 TIMING: 1444000 CPU: 3753.1, 0.00256429/step Wall: 3753.1, 0.00256429/step, 6.09447 hours remaining, 204.382812 MB of memory in use. ENERGY: 1444000 645.3115 1850.7549 1860.1746 115.1997 -212307.4159 17733.0457 0.0000 0.0000 34794.2788 -155308.6508 301.2167 -190102.9296 -155207.1153 300.6871 -43.8336 -12.6103 560600.2446 2.7838 2.7308 LDB: ============= START OF LOAD BALANCING ============== 3757.13 LDB: ============== END OF LOAD BALANCING =============== 3757.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3757.13 LDB: ============= START OF LOAD BALANCING ============== 3757.39 LDB: Largest compute 5797 load 0.023633 is 19.8% of average load 0.119489 LDB: Average compute 0.001376 is 1.2% of average load 0.119489 LDB: TIME 3757.39 LOAD: AVG 0.119489 MAX 0.169669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.312 MB LDB: TIME 3757.39 LOAD: AVG 0.119489 MAX 0.169669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.441 MB LDB: TIME 3757.39 LOAD: AVG 0.119489 MAX 0.169669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3757.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3757.4 PRESSURE: 1445000 42.2775 22.6084 -285.724 22.6072 -66.0842 215 -285.724 215 231.49 GPRESSURE: 1445000 83.8748 2.74333 -228.379 -97.5286 -69.5994 250.242 -249.892 112.359 300.068 PRESSAVG: 1445000 -15.4449 -0.193423 -25.6341 -0.193419 16.7277 5.48734 -25.6341 5.48732 12.8953 GPRESSAVG: 1445000 -15.2731 -0.562273 -26.0026 0.0613269 16.5622 5.72738 -25.2884 5.44632 12.8326 TIMING: 1445000 CPU: 3755.7, 0.00259529/step Wall: 3755.7, 0.00259529/step, 6.16743 hours remaining, 204.566406 MB of memory in use. ENERGY: 1445000 631.9803 1853.0242 1853.5354 106.0581 -212790.0005 18181.9401 0.0000 0.0000 34379.4461 -155784.0164 297.6255 -190163.4625 -155682.4774 299.1925 69.2279 104.7811 561557.4216 4.7260 4.7072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1445000 WRITING COORDINATES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1446000 -229.221 13.4508 -128.687 13.4506 -279.901 -42.1131 -128.688 -42.1125 48.8984 GPRESSURE: 1446000 -154.54 45.7026 -104.311 9.55097 -290.378 -112.34 -159.353 -24.5374 83.7785 PRESSAVG: 1446000 -44.0334 -7.07953 6.33179 -7.07955 8.0805 5.2222 6.33178 5.22223 22.8637 GPRESSAVG: 1446000 -44.4849 -6.83277 6.04808 -7.13027 8.41544 5.18943 6.15304 5.43595 22.9738 TIMING: 1446000 CPU: 3758.28, 0.00258058/step Wall: 3758.28, 0.00258058/step, 6.13174 hours remaining, 204.824219 MB of memory in use. ENERGY: 1446000 639.8083 1878.8324 1854.4054 100.6889 -212478.9009 17958.7122 0.0000 0.0000 34450.3553 -155596.0984 298.2394 -190046.4537 -155500.0558 298.8839 -153.4080 -120.3800 562552.6124 -4.3631 -4.3652 PRESSURE: 1447000 111.541 -139.314 26.392 -139.313 -97.7452 97.7043 26.3905 97.7054 140.444 GPRESSURE: 1447000 136.113 -95.5382 79.4234 -172.932 -42.6499 23.7251 -8.5946 175.667 155.478 PRESSAVG: 1447000 -20.7083 24.3497 -32.6619 24.3497 -1.7876 -16.3717 -32.6619 -16.3718 7.94239 GPRESSAVG: 1447000 -20.4615 24.1211 -33.1424 24.4775 -1.83366 -16.4342 -32.3111 -16.6072 7.91027 TIMING: 1447000 CPU: 3760.85, 0.00256864/step Wall: 3760.85, 0.00256864/step, 6.10266 hours remaining, 204.824219 MB of memory in use. ENERGY: 1447000 666.7155 1837.1461 1859.0083 108.5261 -212663.6050 18274.3249 0.0000 0.0000 34436.8120 -155481.0722 298.1221 -189917.8841 -155391.9710 299.4886 51.4132 82.9806 563176.8528 -4.8512 -4.7950 PRESSURE: 1448000 383.163 26.3046 29.9873 26.3045 115.627 109.819 29.9871 109.82 -238.879 GPRESSURE: 1448000 368.309 -48.4931 -15.3891 66.4982 119.479 220.061 61.4489 18.892 -124.333 PRESSAVG: 1448000 -16.6469 -14.7141 35.8377 -14.7141 -16.1748 -6.43211 35.8376 -6.43212 20.8499 GPRESSAVG: 1448000 -16.7724 -14.5264 35.9041 -14.7806 -16.4573 -6.27551 36.1372 -6.16076 21.1523 TIMING: 1448000 CPU: 3763.41, 0.00256187/step Wall: 3763.41, 0.00256187/step, 6.08587 hours remaining, 204.824219 MB of memory in use. ENERGY: 1448000 615.7871 1870.4334 1848.4056 104.1264 -213006.7301 18308.4460 0.0000 0.0000 34621.8433 -155637.6883 299.7240 -190259.5316 -155538.9330 299.2866 86.6368 121.1516 562920.1939 -3.9906 -4.0258 LDB: ============= START OF LOAD BALANCING ============== 3767.43 LDB: ============== END OF LOAD BALANCING =============== 3767.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3767.43 LDB: ============= START OF LOAD BALANCING ============== 3767.69 LDB: Largest compute 5797 load 0.024179 is 20.2% of average load 0.119444 LDB: Average compute 0.001372 is 1.1% of average load 0.119444 LDB: TIME 3767.69 LOAD: AVG 0.119444 MAX 0.169017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 3767.69 LOAD: AVG 0.119444 MAX 0.169017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.055 MB LDB: TIME 3767.69 LOAD: AVG 0.119444 MAX 0.169017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3767.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3767.7 PRESSURE: 1449000 -75.7182 231.701 -16.1795 231.699 -89.9893 -77.41 -16.1802 -77.4101 6.07514 GPRESSURE: 1449000 -29.247 120.793 -29.3191 177.838 -77.2479 -99.6366 -1.27771 6.08546 45.5014 PRESSAVG: 1449000 -16.8779 17.9702 4.71067 17.9702 0.641298 1.00199 4.71067 1.00195 23.7437 GPRESSAVG: 1449000 -16.8592 17.32 5.10378 18.007 1.1185 0.683169 4.18708 0.826326 23.4047 TIMING: 1449000 CPU: 3765.99, 0.00257971/step Wall: 3765.99, 0.00257971/step, 6.12752 hours remaining, 204.566406 MB of memory in use. ENERGY: 1449000 645.4880 1845.0410 1849.7777 102.0638 -212491.7900 18262.6863 0.0000 0.0000 34464.0869 -155322.6462 298.3582 -189786.7331 -155231.9820 299.5981 -53.2108 -20.3312 564435.0150 2.5024 2.5547 PRESSURE: 1450000 -235.668 -29.8807 -10.1054 -29.8802 190.544 -123.371 -10.1063 -123.37 88.2249 GPRESSURE: 1450000 -211.592 -114.353 76.8952 45.9507 206.741 -118.471 -51.9361 -148.287 136.424 PRESSAVG: 1450000 -2.64433 6.09574 -10.4225 6.09575 1.45948 19.6404 -10.4225 19.6404 -11.2219 GPRESSAVG: 1450000 -2.44663 6.44193 -10.652 5.91617 1.19445 19.9073 -10.0503 19.5295 -11.133 TIMING: 1450000 CPU: 3768.56, 0.00256879/step Wall: 3768.56, 0.00256879/step, 6.10087 hours remaining, 204.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450000 639.2476 1911.6757 1859.5122 114.5277 -212916.1145 18252.7310 0.0000 0.0000 34627.4577 -155510.9627 299.7726 -190138.4203 -155417.6729 299.7483 14.3670 43.8577 561250.8522 -4.1356 -4.1284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1450000 WRITING VELOCITIES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1450000 WRITING COORDINATES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1451000 130.259 230.483 51.425 230.483 196.584 -74.7575 51.4246 -74.7573 5.54075 GPRESSURE: 1451000 193.945 287.217 13.1109 179.474 199.737 -50.3805 35.8115 -115.255 31.1707 PRESSAVG: 1451000 -2.00953 -1.55601 6.22822 -1.55605 18.4748 -35.6457 6.22824 -35.6457 -14.2333 GPRESSAVG: 1451000 -1.97118 -1.57397 6.00672 -1.20901 18.6033 -35.4185 6.0701 -35.7879 -14.6113 TIMING: 1451000 CPU: 3771.21, 0.00265356/step Wall: 3771.21, 0.00265356/step, 6.30147 hours remaining, 204.894531 MB of memory in use. ENERGY: 1451000 658.3716 1916.5003 1864.9306 101.9873 -212978.2852 18473.7752 0.0000 0.0000 34770.6402 -155192.0800 301.0121 -189962.7202 -155098.0292 300.3016 110.7946 141.6179 563390.9706 0.7440 0.6736 PRESSURE: 1452000 53.8319 176.97 87.275 176.97 -66.7598 16.5325 87.275 16.5325 -280.613 GPRESSURE: 1452000 89.1528 169.31 110.333 166.128 -62.0871 -27.1818 48.9236 43.6361 -221.977 PRESSAVG: 1452000 1.65788 -9.59674 -1.89485 -9.59677 -1.87993 7.85802 -1.89483 7.85802 0.172202 GPRESSAVG: 1452000 1.25608 -9.34968 -1.717 -9.79483 -1.50265 7.51002 -2.1199 8.22681 0.369384 TIMING: 1452000 CPU: 3773.79, 0.00257934/step Wall: 3773.79, 0.00257934/step, 6.12451 hours remaining, 204.894531 MB of memory in use. ENERGY: 1452000 659.5055 1849.7878 1837.2354 102.8617 -212849.7530 18158.1628 0.0000 0.0000 34607.8711 -155634.3287 299.6030 -190242.1998 -155535.5727 300.1009 -97.8468 -64.9706 564204.8045 -0.0166 0.0409 LDB: ============= START OF LOAD BALANCING ============== 3777.81 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3777.81 LDB: =============== DONE WITH MIGRATION ================ 3777.82 LDB: ============= START OF LOAD BALANCING ============== 3778.07 LDB: Largest compute 5797 load 0.023321 is 19.5% of average load 0.119526 LDB: Average compute 0.001369 is 1.1% of average load 0.119526 LDB: TIME 3778.08 LOAD: AVG 0.119526 MAX 0.172279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.477 MB LDB: TIME 3778.08 LOAD: AVG 0.119526 MAX 0.172279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.477 MB LDB: TIME 3778.08 LOAD: AVG 0.119526 MAX 0.172279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3778.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3778.08 PRESSURE: 1453000 -4.7352 2.04371 42.6657 2.04379 -246.228 -88.3069 42.6661 -88.3051 92.9796 GPRESSURE: 1453000 28.2131 72.2158 40.6184 2.30897 -200.612 -77.1518 103.239 -23.7175 107.732 PRESSAVG: 1453000 -8.59996 3.48507 24.0063 3.48508 -3.27553 -10.6771 24.0063 -10.6771 2.667 GPRESSAVG: 1453000 -8.57876 3.12095 23.6392 3.73744 -3.35638 -10.4589 24.4522 -11.0333 2.62597 TIMING: 1453000 CPU: 3776.38, 0.00258754/step Wall: 3776.38, 0.00258754/step, 6.14324 hours remaining, 203.804688 MB of memory in use. ENERGY: 1453000 640.5364 1847.9792 1823.4190 108.5581 -212340.6801 17878.3992 0.0000 0.0000 34554.1624 -155487.6259 299.1380 -190041.7883 -155393.6315 299.9511 -52.6613 -21.5555 561508.5188 -3.0695 -3.1031 PRESSURE: 1454000 -10.077 -108.228 -137.705 -108.228 -181.367 -61.4912 -137.705 -61.4901 76.3088 GPRESSURE: 1454000 35.0228 -93.6386 -181.864 -83.4642 -175.484 6.35946 -113.101 -114.276 117.701 PRESSAVG: 1454000 3.58083 -28.472 4.04982 -28.4721 12.7212 38.2155 4.04985 38.2156 -8.17851 GPRESSAVG: 1454000 3.60659 -29.0381 4.48024 -28.1717 12.6721 37.7692 3.97085 38.3921 -8.09481 TIMING: 1454000 CPU: 3778.96, 0.0025796/step Wall: 3778.96, 0.0025796/step, 6.12367 hours remaining, 203.804688 MB of memory in use. ENERGY: 1454000 677.1086 1937.7463 1844.6276 106.7583 -212529.0621 18053.1061 0.0000 0.0000 34692.7606 -155216.9546 300.3379 -189909.7152 -155120.6353 300.1592 -38.3785 -7.5867 561549.4496 2.7078 2.7280 PRESSURE: 1455000 -49.642 -10.7483 -56.2586 -10.7473 -88.9164 70.8543 -56.2575 70.8545 -279.825 GPRESSURE: 1455000 -9.07893 26.7074 -99.6416 29.8819 -51.7963 16.6317 -103.811 46.8658 -256.68 PRESSAVG: 1455000 17.4404 -14.2505 -21.9659 -14.2505 -4.76439 22.6151 -21.9659 22.6151 1.53767 GPRESSAVG: 1455000 17.6359 -13.4615 -22.4534 -14.6643 -4.99172 22.7664 -21.5109 22.3259 1.55849 TIMING: 1455000 CPU: 3781.53, 0.00256759/step Wall: 3781.53, 0.00256759/step, 6.09447 hours remaining, 203.804688 MB of memory in use. ENERGY: 1455000 630.7543 1829.4998 1859.3734 101.9257 -212524.0611 17910.4525 0.0000 0.0000 34719.6818 -155472.3736 300.5710 -190192.0554 -155373.4718 300.3180 -139.4611 -105.8519 563480.2797 4.7379 4.7342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1455000 WRITING COORDINATES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1456000 -52.69 19.99 -52.1069 19.9895 -336.709 29.1486 -52.1078 29.1472 -43.3803 GPRESSURE: 1456000 -49.5497 18.0112 45.9848 -77.0941 -206.369 -2.35173 -72.1566 106.85 -87.0522 PRESSAVG: 1456000 -7.0883 18.8389 -21.3294 18.8389 -30.5363 -5.79023 -21.3294 -5.79022 46.9021 GPRESSAVG: 1456000 -7.51323 18.8042 -20.7811 18.9458 -30.5059 -5.7791 -21.7213 -5.32032 46.9371 TIMING: 1456000 CPU: 3784.13, 0.0026009/step Wall: 3784.13, 0.0026009/step, 6.17279 hours remaining, 203.804688 MB of memory in use. ENERGY: 1456000 648.1688 1847.4503 1866.3955 102.0027 -212897.5508 17967.8135 0.0000 0.0000 34496.4592 -155969.2608 298.6385 -190465.7201 -155870.8701 299.1360 -144.2599 -114.3235 561442.4956 3.0925 2.9727 LDB: ============= START OF LOAD BALANCING ============== 3788.15 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3788.15 LDB: =============== DONE WITH MIGRATION ================ 3788.16 LDB: ============= START OF LOAD BALANCING ============== 3788.41 LDB: Largest compute 5797 load 0.023032 is 19.3% of average load 0.119444 LDB: Average compute 0.001365 is 1.1% of average load 0.119444 LDB: TIME 3788.42 LOAD: AVG 0.119444 MAX 0.174948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 3788.42 LOAD: AVG 0.119444 MAX 0.174948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.844 MB LDB: TIME 3788.42 LOAD: AVG 0.119444 MAX 0.174948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.844 MB LDB: ============== END OF LOAD BALANCING =============== 3788.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3788.42 PRESSURE: 1457000 24.4914 -68.0416 -167.196 -68.0424 12.8908 47.5736 -167.196 47.5733 98.6829 GPRESSURE: 1457000 110.215 -118.289 -126.509 -58.9032 52.9689 16.2248 -147.693 62.5232 90.0191 PRESSAVG: 1457000 -2.94117 -22.9875 -18.2284 -22.9875 -6.38609 -27.5469 -18.2284 -27.5468 12.1911 GPRESSAVG: 1457000 -2.53442 -23.6157 -18.2598 -22.949 -6.56729 -27.6919 -17.8962 -27.5723 12.0159 TIMING: 1457000 CPU: 3786.72, 0.00259199/step Wall: 3786.72, 0.00259199/step, 6.15093 hours remaining, 206.050781 MB of memory in use. ENERGY: 1457000 634.6753 1878.5820 1883.4536 102.0419 -212710.1786 18090.9593 0.0000 0.0000 34477.0842 -155643.3824 298.4708 -190120.4665 -155553.2301 299.2619 45.3550 84.4010 560248.7823 0.9546 0.9714 PRESSURE: 1458000 -110.238 -19.0378 53.0222 -19.0379 -43.4786 -169.633 53.0214 -169.633 -231.771 GPRESSURE: 1458000 -162.439 -1.58893 40.5685 12.4043 61.3889 -133.746 86.3945 -176.486 -179.175 PRESSAVG: 1458000 7.07079 -34.5831 -3.50069 -34.5831 -8.27469 -8.10206 -3.50068 -8.10205 12.8019 GPRESSAVG: 1458000 6.85092 -34.1705 -3.27974 -34.4562 -8.14891 -7.42516 -3.65314 -8.45742 13.0488 TIMING: 1458000 CPU: 3789.3, 0.00257604/step Wall: 3789.3, 0.00257604/step, 6.11237 hours remaining, 206.253906 MB of memory in use. ENERGY: 1458000 611.8432 1890.0783 1868.6627 104.9607 -212398.9782 17910.5453 0.0000 0.0000 34723.4120 -155289.4760 300.6032 -190012.8880 -155185.0257 300.0352 -128.4958 -93.4083 565068.0245 3.8660 3.9169 PRESSURE: 1459000 -112.65 -231.328 141.636 -231.326 78.8381 -15.2073 141.637 -15.2077 21.2574 GPRESSURE: 1459000 -99.7652 -263.616 121.271 -192.572 139.884 14.1532 85.5524 -76.1878 49.8988 PRESSAVG: 1459000 33.5903 -19.6504 2.18422 -19.6504 -16.9518 10.1731 2.18425 10.1731 -14.9038 GPRESSAVG: 1459000 33.838 -19.5489 1.71821 -19.544 -17.0908 9.84427 2.30753 10.4164 -14.8694 TIMING: 1459000 CPU: 3791.87, 0.00257742/step Wall: 3791.87, 0.00257742/step, 6.11493 hours remaining, 206.253906 MB of memory in use. ENERGY: 1459000 641.4714 1915.3913 1846.7433 94.5046 -213095.6416 18265.5618 0.0000 0.0000 34492.5888 -155839.3803 298.6050 -190331.9691 -155740.7814 299.7298 -4.1849 30.0058 562643.6820 0.5782 0.6259 PRESSURE: 1460000 195.348 29.5802 -156.951 29.5815 46.3678 105.301 -156.952 105.303 -134.501 GPRESSURE: 1460000 257.332 12.4456 -152.728 9.32673 106.37 42.2635 -110.821 109.907 -151.14 PRESSAVG: 1460000 16.2308 26.0085 3.26221 26.0086 -17.827 -16.8881 3.2622 -16.8881 26.8536 GPRESSAVG: 1460000 16.4353 26.1755 3.73027 25.8507 -17.7863 -17.0692 3.36067 -16.9153 26.7569 TIMING: 1460000 CPU: 3794.45, 0.00258157/step Wall: 3794.45, 0.00258157/step, 6.12405 hours remaining, 206.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460000 618.2035 1875.1618 1840.4834 109.2443 -212740.1186 18141.4673 0.0000 0.0000 34610.9165 -155544.6417 299.6294 -190155.5582 -155458.6961 298.9156 35.7383 70.8541 561825.2973 8.4191 8.4687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1460000 WRITING COORDINATES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3798.6 LDB: ============== END OF LOAD BALANCING =============== 3798.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3798.6 LDB: ============= START OF LOAD BALANCING ============== 3798.86 LDB: Largest compute 5797 load 0.022104 is 18.5% of average load 0.119430 LDB: Average compute 0.001363 is 1.1% of average load 0.119430 LDB: TIME 3798.86 LOAD: AVG 0.11943 MAX 0.176131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.031 MB LDB: TIME 3798.86 LOAD: AVG 0.11943 MAX 0.176131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.031 MB LDB: TIME 3798.86 LOAD: AVG 0.11943 MAX 0.176131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.031 MB LDB: ============== END OF LOAD BALANCING =============== 3798.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3798.87 PRESSURE: 1461000 -5.45347 52.2054 128.09 52.2064 95.2869 -1.40626 128.09 -1.40866 -90.9464 GPRESSURE: 1461000 23.2534 -46.1803 89.0307 69.5076 148.496 31.8928 32.867 -78.0684 -82.9024 PRESSAVG: 1461000 2.24163 7.98322 -8.79733 7.9832 12.4684 3.35952 -8.79737 3.35951 -14.5702 GPRESSAVG: 1461000 2.04725 7.4171 -9.51579 8.17502 12.5664 3.31473 -8.52329 3.64675 -14.4118 TIMING: 1461000 CPU: 3797.16, 0.00270693/step Wall: 3797.16, 0.00270693/step, 6.4207 hours remaining, 204.769531 MB of memory in use. ENERGY: 1461000 624.7405 1839.9440 1837.1651 104.4248 -212898.9610 18110.1297 0.0000 0.0000 34636.2703 -155746.2865 299.8489 -190382.5568 -155641.9965 299.0820 -0.3710 29.6156 562506.2382 0.0466 0.0673 PRESSURE: 1462000 -93.1859 44.4049 111.981 44.4053 -152.049 -134.73 111.98 -134.731 72.4844 GPRESSURE: 1462000 -80.2817 18.6041 62.8331 66.6151 -96.7907 -184.135 118.8 -124.537 94.671 PRESSAVG: 1462000 0.808517 28.883 13.3338 28.883 19.4896 -0.71851 13.3337 -0.718523 -19.343 GPRESSAVG: 1462000 0.828558 29.4455 13.8975 28.567 19.4784 -0.722235 12.8042 -0.601145 -19.2376 TIMING: 1462000 CPU: 3799.73, 0.00257127/step Wall: 3799.73, 0.00257127/step, 6.09819 hours remaining, 205.027344 MB of memory in use. ENERGY: 1462000 656.4302 1935.9228 1839.9827 103.5383 -212720.4941 18129.0763 0.0000 0.0000 34493.0049 -155562.5390 298.6086 -190055.5439 -155469.8409 299.3641 -57.5834 -27.4671 563567.2210 0.3184 0.3565 PRESSURE: 1463000 -108.106 6.56158 285.058 6.56181 69.3128 20.0332 285.059 20.0331 10.5914 GPRESSURE: 1463000 -55.1591 32.9961 323.288 69.2744 108.318 13.3019 199.738 -31.204 12.1509 PRESSAVG: 1463000 11.7036 -0.652263 17.2297 -0.652265 -23.931 -4.9627 17.2297 -4.96274 9.20237 GPRESSAVG: 1463000 11.526 -0.827859 17.0635 -0.0945326 -23.8284 -4.95609 17.3843 -5.02671 9.14663 TIMING: 1463000 CPU: 3802.31, 0.00257498/step Wall: 3802.31, 0.00257498/step, 6.10627 hours remaining, 205.027344 MB of memory in use. ENERGY: 1463000 664.2725 1901.6272 1844.1523 120.5034 -213064.9502 18213.9317 0.0000 0.0000 34607.2236 -155713.2395 299.5974 -190320.4631 -155625.2016 300.4959 -9.4007 21.7699 561601.1916 -1.0083 -1.0519 PRESSURE: 1464000 -37.2715 79.6817 33.4672 79.6812 -21.6686 62.8978 33.4671 62.8987 494.045 GPRESSURE: 1464000 16.7074 93.5275 7.18506 83.5956 75.6571 47.0615 77.6245 -4.39074 442.944 PRESSAVG: 1464000 -6.72825 -0.946442 5.92542 -0.946474 -27.7295 -26.1404 5.92539 -26.1404 33.337 GPRESSAVG: 1464000 -6.64239 -0.792397 5.63451 -1.6099 -27.4522 -26.0476 5.52708 -26.2441 33.1382 TIMING: 1464000 CPU: 3804.88, 0.0025698/step Wall: 3804.88, 0.0025698/step, 6.09327 hours remaining, 205.027344 MB of memory in use. ENERGY: 1464000 622.5913 1919.5862 1849.1418 102.8920 -213218.9823 18438.9806 0.0000 0.0000 34767.3603 -155518.4302 300.9837 -190285.7905 -155423.4125 299.9594 145.0349 178.4363 561369.6714 -0.3736 -0.3188 LDB: ============= START OF LOAD BALANCING ============== 3808.9 LDB: ============== END OF LOAD BALANCING =============== 3808.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3808.9 LDB: ============= START OF LOAD BALANCING ============== 3809.16 LDB: Largest compute 5797 load 0.022017 is 18.4% of average load 0.119458 LDB: Average compute 0.001364 is 1.1% of average load 0.119458 LDB: TIME 3809.16 LOAD: AVG 0.119458 MAX 0.171932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.336 MB LDB: TIME 3809.16 LOAD: AVG 0.119458 MAX 0.171932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.473 MB LDB: TIME 3809.16 LOAD: AVG 0.119458 MAX 0.171932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3809.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3809.17 PRESSURE: 1465000 35.2094 -50.0896 -14.9099 -50.09 54.6519 -38.8091 -14.9103 -38.809 -181.307 GPRESSURE: 1465000 39.7887 -111.328 42.003 -72.5296 68.4503 -9.37716 30.3701 -59.6229 -92.3586 PRESSAVG: 1465000 -19.8617 -0.497119 31.6173 -0.497073 11.4959 -5.11164 31.6173 -5.11165 3.00486 GPRESSAVG: 1465000 -19.8695 -0.641629 31.4278 -0.160367 11.1586 -5.33132 32.0525 -4.86868 3.06149 TIMING: 1465000 CPU: 3807.47, 0.00258958/step Wall: 3807.47, 0.00258958/step, 6.13946 hours remaining, 204.484375 MB of memory in use. ENERGY: 1465000 641.2091 1900.4396 1852.7779 112.6573 -212721.9621 18115.8405 0.0000 0.0000 34325.2583 -155773.7795 297.1564 -190099.0378 -155686.1915 300.0120 -30.4818 5.2935 561913.7552 -1.7870 -1.8831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1465000 WRITING COORDINATES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1466000 194.603 -83.9323 15.3764 -83.9334 -150.291 -82.3652 15.3757 -82.3654 37.8436 GPRESSURE: 1466000 253.073 -51.9372 62.3525 -31.2055 -93.4572 -68.8589 -51.1179 -96.3944 24.3184 PRESSAVG: 1466000 24.663 0.178346 5.66026 0.17835 1.38065 13.7342 5.66025 13.7342 -20.6724 GPRESSAVG: 1466000 24.5173 0.519533 6.1565 -0.137166 1.26332 14.099 5.29178 12.9945 -20.5618 TIMING: 1466000 CPU: 3810.13, 0.00266728/step Wall: 3810.13, 0.00266728/step, 6.32294 hours remaining, 204.687500 MB of memory in use. ENERGY: 1466000 658.4860 1817.9071 1813.6918 103.3789 -212805.2616 18205.8571 0.0000 0.0000 34723.4659 -155482.4749 300.6037 -190205.9408 -155385.6962 299.7975 27.3853 61.3113 563195.2823 1.7904 1.7396 PRESSURE: 1467000 180.655 40.5297 8.94023 40.53 127.519 -30.9446 8.94066 -30.9452 168.443 GPRESSURE: 1467000 218.982 32.2269 39.7066 49.655 198.636 -42.345 -0.608047 -27.5184 160.723 PRESSAVG: 1467000 42.7163 5.28208 -13.4954 5.28207 -32.4349 7.61541 -13.4954 7.61549 5.74167 GPRESSAVG: 1467000 42.4836 5.46119 -13.71 5.09391 -32.2902 7.50185 -13.2062 7.99524 5.8767 TIMING: 1467000 CPU: 3812.71, 0.00257506/step Wall: 3812.71, 0.00257506/step, 6.10361 hours remaining, 204.687500 MB of memory in use. ENERGY: 1467000 637.3286 1861.7201 1850.7944 105.8766 -212810.9636 18405.9784 0.0000 0.0000 34680.4978 -155268.7676 300.2317 -189949.2654 -155179.8995 300.5915 158.8725 192.7804 561110.0510 5.3410 5.3567 PRESSURE: 1468000 23.0147 51.1202 -110.452 51.1211 -180.358 150.221 -110.452 150.221 147.558 GPRESSURE: 1468000 75.3122 -46.0288 -13.3979 30.1953 -173.762 164.619 -72.7986 40.5818 186.72 PRESSAVG: 1468000 5.80417 -30.8768 34.73 -30.8768 -28.3484 6.59156 34.7301 6.59159 33.2708 GPRESSAVG: 1468000 6.09594 -31.2126 34.3924 -30.7344 -28.4442 6.59666 34.9297 6.73431 33.1527 TIMING: 1468000 CPU: 3815.29, 0.00257576/step Wall: 3815.29, 0.00257576/step, 6.10455 hours remaining, 204.687500 MB of memory in use. ENERGY: 1468000 597.7541 1853.8040 1829.3778 104.7542 -212804.6927 18162.4688 0.0000 0.0000 34533.4543 -155723.0796 298.9588 -190256.5339 -155619.6239 299.8608 -3.2617 29.4235 561816.5578 3.5755 3.6015 LDB: ============= START OF LOAD BALANCING ============== 3819.31 LDB: ============== END OF LOAD BALANCING =============== 3819.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3819.31 LDB: ============= START OF LOAD BALANCING ============== 3819.56 LDB: Largest compute 5807 load 0.021273 is 17.8% of average load 0.119466 LDB: Average compute 0.001360 is 1.1% of average load 0.119466 LDB: TIME 3819.57 LOAD: AVG 0.119466 MAX 0.17859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.449 MB LDB: TIME 3819.57 LOAD: AVG 0.119466 MAX 0.17859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.473 MB LDB: TIME 3819.57 LOAD: AVG 0.119466 MAX 0.17859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3819.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3819.57 PRESSURE: 1469000 1.0101 -13.3428 99.9072 -13.3441 166.03 -56.173 99.9079 -56.1747 33.2996 GPRESSURE: 1469000 72.155 6.3028 124.848 -27.4555 162.386 -66.222 111.368 -0.906966 61.2587 PRESSAVG: 1469000 0.115263 -0.551852 0.00869627 -0.551858 4.30501 -34.661 0.00869343 -34.6611 -8.06868 GPRESSAVG: 1469000 0.128015 -0.659488 0.0488924 -0.438893 4.24288 -34.4399 -0.176654 -34.3246 -7.75818 TIMING: 1469000 CPU: 3817.86, 0.00257891/step Wall: 3817.86, 0.00257891/step, 6.1113 hours remaining, 204.437500 MB of memory in use. ENERGY: 1469000 652.1213 1930.2437 1834.5211 110.9053 -213240.3203 18292.1830 0.0000 0.0000 34744.0807 -155676.2652 300.7822 -190420.3459 -155578.3274 299.2222 66.7800 98.5998 561319.4778 -1.2161 -1.1291 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1470000 WRITING COORDINATES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1470000 97.8368 141.294 -49.0955 141.294 104.773 -147.843 -49.0954 -147.843 -26.1346 GPRESSURE: 1470000 143.719 212.447 -102.221 131.88 116.708 -152.334 18.6676 -137.418 18.1874 PRESSAVG: 1470000 8.48782 -1.56289 2.77473 -1.56287 21.4551 -17.4675 2.77473 -17.4675 -19.6322 GPRESSAVG: 1470000 8.54714 -1.51344 2.86252 -1.54706 21.682 -17.8199 2.79072 -17.5847 -19.9988 TIMING: 1470000 CPU: 3820.45, 0.00258383/step Wall: 3820.45, 0.00258383/step, 6.12224 hours remaining, 204.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470000 655.2551 1834.8238 1837.6148 109.2183 -213346.6481 18450.9541 0.0000 0.0000 34602.6682 -155856.1138 299.5580 -190458.7821 -155765.6047 300.0154 58.8249 92.8715 562503.3865 3.4369 3.4101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1470000 WRITING VELOCITIES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1471000 -115.898 -41.9523 16.6194 -41.9521 30.4165 -134.369 16.619 -134.369 142.217 GPRESSURE: 1471000 -78.0359 -149.46 35.0954 -46.7811 38.4155 -61.9391 -57.9389 -214.07 198.781 PRESSAVG: 1471000 11.6657 5.4151 -9.80113 5.41512 -8.93238 -7.09189 -9.80114 -7.0919 4.40299 GPRESSAVG: 1471000 11.8562 5.52768 -9.52271 5.64181 -9.24416 -7.24862 -10.127 -7.187 4.52162 TIMING: 1471000 CPU: 3823.03, 0.00257896/step Wall: 3823.03, 0.00257896/step, 6.10998 hours remaining, 204.437500 MB of memory in use. ENERGY: 1471000 653.0251 1842.3673 1828.1755 106.6990 -212936.1012 18030.4414 0.0000 0.0000 34863.8944 -155611.4984 301.8194 -190475.3928 -155513.9673 299.6338 18.9119 53.0536 560362.9066 2.3788 2.3779 PRESSURE: 1472000 -355.1 219.923 -56.8735 219.923 -45.8645 -175.749 -56.873 -175.749 -205.675 GPRESSURE: 1472000 -352.135 126.539 -6.4225 312.58 -3.33662 -112.57 -108.797 -193.283 -155.715 PRESSAVG: 1472000 17.6784 15.5506 -23.3558 15.5506 -50.2417 1.72252 -23.3557 1.72256 47.3567 GPRESSAVG: 1472000 17.2198 15.8518 -23.7233 15.5313 -49.7175 1.68145 -22.6651 1.17542 47.2169 TIMING: 1472000 CPU: 3825.61, 0.00258004/step Wall: 3825.61, 0.00258004/step, 6.11183 hours remaining, 204.503906 MB of memory in use. ENERGY: 1472000 657.6028 1913.3317 1826.1851 90.6677 -212690.2121 17998.9144 0.0000 0.0000 34672.0750 -155531.4355 300.1588 -190203.5106 -155438.9181 299.5550 -202.2133 -170.3957 564436.3298 4.9311 4.9064 LDB: ============= START OF LOAD BALANCING ============== 3829.63 LDB: ============== END OF LOAD BALANCING =============== 3829.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3829.63 LDB: ============= START OF LOAD BALANCING ============== 3829.89 LDB: Largest compute 5797 load 0.022236 is 18.6% of average load 0.119426 LDB: Average compute 0.001364 is 1.1% of average load 0.119426 LDB: TIME 3829.89 LOAD: AVG 0.119426 MAX 0.174212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.398 MB LDB: TIME 3829.89 LOAD: AVG 0.119426 MAX 0.174212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.477 MB LDB: TIME 3829.89 LOAD: AVG 0.119426 MAX 0.174212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3829.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3829.9 PRESSURE: 1473000 -121.546 81.1619 -84.3408 81.1613 -38.6619 63.8057 -84.3404 63.8054 -170.919 GPRESSURE: 1473000 -114.235 94.9665 -13.6744 67.3623 -13.2833 39.8137 -110.534 95.913 -112.234 PRESSAVG: 1473000 9.82612 41.1243 4.55175 41.1243 -45.7841 -8.61495 4.55174 -8.61495 34.6771 GPRESSAVG: 1473000 9.96883 41.1407 4.63059 40.8337 -45.6918 -8.5309 4.39027 -8.68674 34.1778 TIMING: 1473000 CPU: 3828.19, 0.0025857/step Wall: 3828.19, 0.0025857/step, 6.12452 hours remaining, 203.746094 MB of memory in use. ENERGY: 1473000 657.3374 1851.5661 1837.3501 113.0290 -212736.6836 18004.4066 0.0000 0.0000 34628.6386 -155644.3558 299.7828 -190272.9944 -155547.6559 299.6418 -110.3754 -79.9173 562811.4647 -0.4270 -0.5151 PRESSURE: 1474000 -41.0895 -40.4135 -29.0579 -40.4142 97.8901 -38.4991 -29.0584 -38.4992 185.771 GPRESSURE: 1474000 -6.18255 -25.6115 -67.3574 -39.4059 112.692 -52.7386 25.682 -82.7381 247.632 PRESSAVG: 1474000 -21.6145 -5.77931 -37.793 -5.77927 2.43022 -3.93189 -37.793 -3.93188 -7.40653 GPRESSAVG: 1474000 -21.671 -5.87621 -37.4268 -5.50588 2.29913 -4.08605 -38.2848 -3.89777 -7.23913 TIMING: 1474000 CPU: 3830.76, 0.00257205/step Wall: 3830.76, 0.00257205/step, 6.09147 hours remaining, 203.949219 MB of memory in use. ENERGY: 1474000 614.2183 1869.1658 1862.2279 104.6897 -212602.3153 18096.9001 0.0000 0.0000 34479.4477 -155575.6659 298.4912 -190055.1136 -155479.5411 299.5628 80.8574 118.0470 563383.1056 -8.8636 -8.8703 PRESSURE: 1475000 -158.678 138.044 -237.638 138.045 -99.9333 106.898 -237.638 106.898 236.321 GPRESSURE: 1475000 -106.08 136.311 -229.164 134.858 -75.7633 20.9949 -205.721 203.37 267.992 PRESSAVG: 1475000 2.7096 16.0416 -28.6394 16.0415 5.35591 10.6252 -28.6394 10.6252 0.244889 GPRESSAVG: 1475000 2.64011 15.8782 -29.281 15.8352 5.2117 10.4807 -28.2537 11.0955 0.391982 TIMING: 1475000 CPU: 3833.34, 0.00257547/step Wall: 3833.34, 0.00257547/step, 6.09887 hours remaining, 203.949219 MB of memory in use. ENERGY: 1475000 636.5818 1945.7361 1843.0449 122.6182 -212936.6185 18194.4321 0.0000 0.0000 34552.9616 -155641.2438 299.1276 -190194.2054 -155539.0415 299.5660 -7.4299 28.7166 561841.1147 2.7701 2.7479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1475000 WRITING COORDINATES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1476000 30.0848 16.2662 -59.9456 16.2672 203.153 114.213 -59.9465 114.213 -109.874 GPRESSURE: 1476000 74.6594 25.6854 -111.561 5.2722 214.059 78.4812 46.6052 159.932 -67.1303 PRESSAVG: 1476000 -6.08775 -7.91454 -4.58073 -7.91453 0.867336 16.1988 -4.58071 16.1987 29.4299 GPRESSAVG: 1476000 -5.8201 -7.65747 -4.32604 -7.73765 0.848268 16.578 -4.66499 15.699 29.2713 TIMING: 1476000 CPU: 3835.92, 0.00258414/step Wall: 3835.92, 0.00258414/step, 6.11866 hours remaining, 203.949219 MB of memory in use. ENERGY: 1476000 635.1317 1887.5728 1851.4007 114.7186 -212692.8278 18157.0982 0.0000 0.0000 34432.2450 -155614.6608 298.0826 -190046.9058 -155520.8058 299.7222 41.1210 73.8628 561856.5150 8.0698 8.0998 LDB: ============= START OF LOAD BALANCING ============== 3839.94 LDB: ============== END OF LOAD BALANCING =============== 3839.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3839.94 LDB: ============= START OF LOAD BALANCING ============== 3840.2 LDB: Largest compute 5796 load 0.023289 is 19.5% of average load 0.119477 LDB: Average compute 0.001367 is 1.1% of average load 0.119477 LDB: TIME 3840.2 LOAD: AVG 0.119477 MAX 0.171818 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 3840.21 LOAD: AVG 0.119477 MAX 0.171818 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.973 MB LDB: TIME 3840.21 LOAD: AVG 0.119477 MAX 0.171818 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3840.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3840.21 PRESSURE: 1477000 104.055 -95.7505 -38.2714 -95.7491 111.522 157.384 -38.2712 157.384 -48.7035 GPRESSURE: 1477000 112.65 -78.2748 -13.1442 -118.283 147.74 135.242 -61.0174 256.76 7.43265 PRESSAVG: 1477000 -11.9376 -35.9403 -34.7611 -35.9403 -29.509 -15.8142 -34.7611 -15.8142 46.3086 GPRESSAVG: 1477000 -11.9793 -36.1784 -34.446 -35.7794 -29.2921 -15.9085 -34.7706 -16.0231 46.3534 TIMING: 1477000 CPU: 3838.51, 0.0025829/step Wall: 3838.51, 0.0025829/step, 6.11502 hours remaining, 205.800781 MB of memory in use. ENERGY: 1477000 638.9635 1923.1023 1852.7406 100.5939 -213103.6730 18143.4723 0.0000 0.0000 34839.9441 -155604.8562 301.6121 -190444.8004 -155515.6536 299.6217 55.6246 89.2742 562413.2940 1.6207 1.6940 PRESSURE: 1478000 -34.3384 -143.861 -133.96 -143.861 -32.579 -34.4281 -133.961 -34.4277 -365.703 GPRESSURE: 1478000 -24.6607 -149.005 -63.2479 -137.483 10.252 -4.22543 -133.133 30.1646 -317.034 PRESSAVG: 1478000 10.2657 -37.2736 -14.9057 -37.2736 -28.1131 22.3819 -14.9057 22.3819 14.0636 GPRESSAVG: 1478000 10.356 -36.778 -15.2749 -37.2094 -28.1453 22.4239 -14.5091 22.549 13.9228 TIMING: 1478000 CPU: 3841.08, 0.00257328/step Wall: 3841.08, 0.00257328/step, 6.09152 hours remaining, 205.800781 MB of memory in use. ENERGY: 1478000 596.3803 1844.8021 1860.5660 106.3284 -212463.6405 17926.5463 0.0000 0.0000 34516.9102 -155612.1072 298.8155 -190129.0174 -155514.1984 299.9950 -144.2067 -110.4809 562996.7455 -1.2613 -1.2888 PRESSURE: 1479000 39.0533 75.5959 99.8112 75.5968 -160.922 6.65021 99.8098 6.65073 5.06138 GPRESSURE: 1479000 62.0057 -30.8942 88.5794 6.67368 -71.883 16.7514 105.105 -9.04283 -1.79105 PRESSAVG: 1479000 39.4918 -4.69192 9.67572 -4.6919 5.38541 14.9815 9.6757 14.9816 -45.8031 GPRESSAVG: 1479000 39.5598 -4.78821 9.45984 -4.48094 5.57975 14.8709 9.73586 14.9669 -45.8795 TIMING: 1479000 CPU: 3843.65, 0.00257293/step Wall: 3843.65, 0.00257293/step, 6.08998 hours remaining, 205.800781 MB of memory in use. ENERGY: 1479000 644.5193 1942.1684 1828.0361 114.0251 -213051.9100 18240.6063 0.0000 0.0000 34641.7930 -155640.7619 299.8967 -190282.5548 -155548.5350 299.5954 -38.9357 -3.8894 562670.1822 -0.3086 -0.2467 PRESSURE: 1480000 -9.76613 164.056 -67.1748 164.056 22.5741 104.397 -67.1744 104.398 -135.081 GPRESSURE: 1480000 9.42381 159.019 -61.4677 181.872 80.7593 127.023 -71.8458 114.969 -102.284 PRESSAVG: 1480000 1.83164 -16.1393 -14.2089 -16.1393 -3.30179 -21.1224 -14.2088 -21.1223 10.0046 GPRESSAVG: 1480000 1.59748 -16.4362 -13.7858 -16.2163 -3.40184 -21.2404 -14.5128 -20.8465 9.97634 TIMING: 1480000 CPU: 3846.23, 0.00257743/step Wall: 3846.23, 0.00257743/step, 6.09991 hours remaining, 205.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480000 653.8709 1858.7370 1853.6278 106.8707 -213076.2256 18337.6741 0.0000 0.0000 34573.8431 -155691.6020 299.3084 -190265.4452 -155597.0262 299.1637 -40.7578 -4.0337 564626.8500 2.8448 2.7240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1480000 WRITING VELOCITIES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1480000 WRITING COORDINATES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 3850.38 LDB: ============== END OF LOAD BALANCING =============== 3850.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3850.39 LDB: ============= START OF LOAD BALANCING ============== 3850.64 LDB: Largest compute 5797 load 0.022492 is 18.8% of average load 0.119486 LDB: Average compute 0.001364 is 1.1% of average load 0.119486 LDB: TIME 3850.65 LOAD: AVG 0.119486 MAX 0.171618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 3850.65 LOAD: AVG 0.119486 MAX 0.171618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: TIME 3850.65 LOAD: AVG 0.119486 MAX 0.171618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: ============== END OF LOAD BALANCING =============== 3850.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3850.65 PRESSURE: 1481000 -31.6715 101.373 -26.8892 101.373 113.043 55.6037 -26.8901 55.6052 131.326 GPRESSURE: 1481000 56.5898 32.1204 -60.2991 169.58 100.672 69.0419 22.6953 -40.0675 153.251 PRESSAVG: 1481000 -11.8571 -7.9538 7.19063 -7.9538 -6.50091 16.2414 7.1906 16.2415 7.88502 GPRESSAVG: 1481000 -11.5426 -7.86408 7.17203 -8.46669 -6.65232 16.4013 7.21838 15.9259 7.91066 TIMING: 1481000 CPU: 3848.95, 0.00271783/step Wall: 3848.95, 0.00271783/step, 6.43144 hours remaining, 205.796875 MB of memory in use. ENERGY: 1481000 662.8010 1930.2363 1856.6336 100.0235 -213046.5600 18290.3550 0.0000 0.0000 34589.2549 -155617.2557 299.4418 -190206.5107 -155528.0967 299.1859 70.8991 103.5041 560411.2800 -3.4910 -3.4281 PRESSURE: 1482000 126.28 -111.485 -3.36885 -111.484 199.358 -2.21976 -3.36848 -2.22033 203.702 GPRESSURE: 1482000 219.142 -77.3503 33.986 -171.975 224.131 -98.2642 -17.1253 67.8368 181.103 PRESSAVG: 1482000 -17.4566 -3.41109 15.409 -3.41112 -15.5821 -6.52578 15.409 -6.52583 27.2464 GPRESSAVG: 1482000 -17.6483 -3.09215 15.1959 -3.07078 -15.2733 -6.94634 15.5748 -5.84831 27.2649 TIMING: 1482000 CPU: 3851.53, 0.00257679/step Wall: 3851.53, 0.00257679/step, 6.09697 hours remaining, 205.796875 MB of memory in use. ENERGY: 1482000 622.9222 1891.5219 1841.8433 109.4496 -212554.7204 18088.3070 0.0000 0.0000 34612.1126 -155388.5640 299.6397 -190000.6765 -155294.3562 299.2059 176.4466 208.1253 560216.3780 -1.9308 -1.8856 PRESSURE: 1483000 -212.211 70.7462 27.2057 70.7456 -160.465 -4.44216 27.2057 -4.442 -70.0211 GPRESSURE: 1483000 -100.451 110.983 12.1712 3.78864 -140.498 40.3183 91.4042 -42.0913 -102.064 PRESSAVG: 1483000 7.38318 -3.57939 -18.142 -3.57938 -27.0377 -1.03954 -18.142 -1.03952 23.5898 GPRESSAVG: 1483000 7.4319 -3.44622 -18.1662 -3.82824 -27.4779 -0.314959 -18.1859 -1.57059 23.5792 TIMING: 1483000 CPU: 3854.1, 0.00257659/step Wall: 3854.1, 0.00257659/step, 6.09579 hours remaining, 205.796875 MB of memory in use. ENERGY: 1483000 643.8750 1869.2685 1833.0480 104.6902 -213098.5312 18188.3487 0.0000 0.0000 34793.3283 -155665.9726 301.2085 -190459.3009 -155574.5317 300.2065 -147.5658 -114.3377 562598.3562 1.3117 1.1777 PRESSURE: 1484000 178.429 41.3819 -149.922 41.3823 -32.4738 -116.738 -149.922 -116.739 -55.4652 GPRESSURE: 1484000 191.888 33.3748 -92.337 -13.4494 20.6647 -134.043 -210.345 -86.4206 -19.4134 PRESSAVG: 1484000 -1.1518 -16.1829 -7.10497 -16.1829 2.50922 -5.5936 -7.10496 -5.59358 -2.80311 GPRESSAVG: 1484000 -1.22604 -16.46 -6.93154 -16.1414 2.58582 -5.70639 -7.33235 -5.77662 -2.66618 TIMING: 1484000 CPU: 3856.68, 0.00257644/step Wall: 3856.68, 0.00257644/step, 6.09472 hours remaining, 205.796875 MB of memory in use. ENERGY: 1484000 639.4638 1875.9370 1855.1855 104.3027 -212361.9273 17895.5311 0.0000 0.0000 34676.6061 -155314.9011 300.1980 -189991.5072 -155220.0411 299.9317 30.1634 64.3798 561620.4840 -0.4819 -0.4355 LDB: ============= START OF LOAD BALANCING ============== 3860.71 LDB: ============== END OF LOAD BALANCING =============== 3860.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3860.71 LDB: ============= START OF LOAD BALANCING ============== 3860.97 LDB: Largest compute 5797 load 0.023708 is 19.8% of average load 0.119461 LDB: Average compute 0.001364 is 1.1% of average load 0.119461 LDB: TIME 3860.97 LOAD: AVG 0.119461 MAX 0.175061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 3860.97 LOAD: AVG 0.119461 MAX 0.175061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: TIME 3860.97 LOAD: AVG 0.119461 MAX 0.175061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3860.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3860.98 PRESSURE: 1485000 -304.558 1.45659 207.199 1.45675 -165.572 115.432 207.198 115.433 -12.606 GPRESSURE: 1485000 -268.528 11.0211 253.094 -40.6327 -156.971 154.637 116.197 99.147 28.646 PRESSAVG: 1485000 4.58402 11.404 6.29662 11.404 -25.2905 -9.00471 6.29664 -9.00473 18.984 GPRESSAVG: 1485000 4.56943 11.0754 6.47251 11.9873 -24.9585 -9.59543 6.35726 -8.71049 19.0485 TIMING: 1485000 CPU: 3859.28, 0.0026048/step Wall: 3859.28, 0.0026048/step, 6.16108 hours remaining, 203.746094 MB of memory in use. ENERGY: 1485000 658.5948 1887.1615 1840.5886 111.3921 -212799.6130 17854.0277 0.0000 0.0000 34703.5931 -155744.2553 300.4317 -190447.8484 -155656.6240 299.8117 -160.9119 -132.2842 563857.9718 -0.5742 -0.4469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1485000 WRITING VELOCITIES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1485000 WRITING COORDINATES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1486000 77.6789 88.0353 -42.7141 88.0357 137.656 54.9811 -42.7134 54.9825 -306.992 GPRESSURE: 1486000 27.4873 54.0445 -23.7896 120.883 172.899 73.4053 -133.348 60.4854 -191.53 PRESSAVG: 1486000 -11.8187 9.35283 2.89029 9.35281 23.518 1.61182 2.89028 1.6118 -15.2674 GPRESSAVG: 1486000 -11.652 9.65326 2.68811 9.07806 23.5351 1.65877 2.98021 1.51454 -15.2945 TIMING: 1486000 CPU: 3861.87, 0.0025852/step Wall: 3861.87, 0.0025852/step, 6.11399 hours remaining, 203.871094 MB of memory in use. ENERGY: 1486000 650.7417 1957.6891 1809.9881 125.3410 -212953.4826 18076.4593 0.0000 0.0000 34616.4845 -155716.7788 299.6776 -190333.2633 -155625.8201 299.1926 -30.5527 2.9520 561479.0592 -1.1894 -1.1371 PRESSURE: 1487000 107.526 -71.825 106.121 -71.8261 -77.6293 5.43107 106.122 5.43181 32.2075 GPRESSURE: 1487000 103.354 -62.0955 113.43 -54.1979 -45.6944 -82.0579 90.5266 43.7726 110.642 PRESSAVG: 1487000 27.1696 -15.2036 -6.66073 -15.2036 0.11206 -29.9897 -6.66073 -29.9897 -2.42766 GPRESSAVG: 1487000 27.0199 -15.1925 -6.30491 -15.2007 0.100661 -29.8247 -6.83344 -30.1069 -2.5773 TIMING: 1487000 CPU: 3864.44, 0.00257212/step Wall: 3864.44, 0.00257212/step, 6.08236 hours remaining, 203.871094 MB of memory in use. ENERGY: 1487000 651.7278 1913.6838 1852.0291 104.8808 -213333.6553 18342.3066 0.0000 0.0000 34537.8495 -155931.1777 298.9968 -190469.0271 -155833.2999 298.8668 20.7013 56.1005 561610.5869 8.2847 8.1811 PRESSURE: 1488000 -0.207368 -120.502 17.8523 -120.502 165.864 60.3269 17.8542 60.3279 137.759 GPRESSURE: 1488000 -9.56684 -102.103 -3.8232 -163.191 200.343 86.621 9.30452 113.616 215.014 PRESSAVG: 1488000 0.793897 -6.04898 29.2845 -6.04899 13.3528 -14.2422 29.2845 -14.2422 -22.0987 GPRESSAVG: 1488000 0.53124 -5.88176 29.0721 -5.8032 13.3448 -14.5314 29.7626 -14.1217 -22.0073 TIMING: 1488000 CPU: 3867.01, 0.00257407/step Wall: 3867.01, 0.00257407/step, 6.08623 hours remaining, 203.871094 MB of memory in use. ENERGY: 1488000 626.8486 1920.4090 1869.1261 100.2029 -213400.6275 18330.3492 0.0000 0.0000 34393.4095 -156160.2823 297.7464 -190553.6917 -156065.4099 298.3407 101.1385 135.2635 560391.5484 -2.6506 -2.7104 LDB: ============= START OF LOAD BALANCING ============== 3871.04 LDB: ============== END OF LOAD BALANCING =============== 3871.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3871.04 LDB: ============= START OF LOAD BALANCING ============== 3871.3 LDB: Largest compute 5797 load 0.024005 is 20.1% of average load 0.119480 LDB: Average compute 0.001363 is 1.1% of average load 0.119480 LDB: TIME 3871.3 LOAD: AVG 0.11948 MAX 0.174675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 3871.3 LOAD: AVG 0.11948 MAX 0.174675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.461 MB LDB: TIME 3871.3 LOAD: AVG 0.11948 MAX 0.174675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.461 MB LDB: ============== END OF LOAD BALANCING =============== 3871.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3871.31 PRESSURE: 1489000 -64.6584 -176.553 -185.927 -176.553 -34.0823 -34.1924 -185.928 -34.1939 -217.075 GPRESSURE: 1489000 -53.8371 -192.116 -187.348 -219.589 -0.708819 45.6855 -278.871 -55.2681 -162.726 PRESSAVG: 1489000 10.9882 -18.8068 -36.8581 -18.8067 9.34487 -3.5859 -36.8581 -3.58595 -1.35585 GPRESSAVG: 1489000 11.2991 -19.1573 -37.0188 -18.3715 9.24423 -3.28473 -37.0133 -3.54084 -1.5362 TIMING: 1489000 CPU: 3869.61, 0.00259045/step Wall: 3869.61, 0.00259045/step, 6.12425 hours remaining, 204.507812 MB of memory in use. ENERGY: 1489000 649.8246 1946.3667 1850.5561 105.5037 -212990.5450 18146.1110 0.0000 0.0000 34496.1198 -155796.0633 298.6356 -190292.1831 -155699.7183 298.8779 -105.2718 -72.4240 562159.0335 6.3257 6.3357 PRESSURE: 1490000 175.732 -65.4952 73.8263 -65.4964 -371.888 19.2071 73.8262 19.2074 76.6718 GPRESSURE: 1490000 220.439 -35.2367 37.344 -106.639 -314.661 -4.35176 102.883 77.2034 72.9416 PRESSAVG: 1490000 20.7419 2.20051 -2.63654 2.20055 -31.9053 -18.6163 -2.63654 -18.6163 14.2722 GPRESSAVG: 1490000 20.4733 2.22471 -2.62695 1.59687 -31.5893 -18.5457 -2.69521 -18.5437 14.3621 TIMING: 1490000 CPU: 3872.19, 0.00258274/step Wall: 3872.19, 0.00258274/step, 6.10532 hours remaining, 204.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490000 671.6791 1875.4497 1851.1155 116.3402 -212962.2762 18200.0326 0.0000 0.0000 34696.4480 -155551.2111 300.3698 -190247.6592 -155458.5245 299.5928 -39.8281 -7.0936 563370.8576 1.0363 1.0821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1490000 WRITING COORDINATES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1491000 -74.461 -68.9802 -159.813 -68.9805 142.454 -54.9831 -159.814 -54.9822 201.164 GPRESSURE: 1491000 -15.7956 -134.415 -131.74 36.0194 124.867 35.8717 -237.087 -75.473 258.338 PRESSAVG: 1491000 50.9368 45.3863 13.8088 45.3864 -18.5687 13.5135 13.8088 13.5135 -31.9395 GPRESSAVG: 1491000 51.0681 45.2049 13.6739 45.4662 -18.6833 13.5187 13.9818 13.18 -31.8085 TIMING: 1491000 CPU: 3874.78, 0.00259028/step Wall: 3874.78, 0.00259028/step, 6.12242 hours remaining, 204.507812 MB of memory in use. ENERGY: 1491000 610.5473 1929.0895 1837.5988 114.1349 -212659.8074 18047.0575 0.0000 0.0000 34711.8129 -155409.5666 300.5028 -190121.3795 -155311.8524 300.0977 89.7191 122.4696 561287.6725 0.1429 0.1921 PRESSURE: 1492000 -164.353 -1.66604 -15.1641 -1.6666 -181.426 -94.6787 -15.1642 -94.6793 -401.072 GPRESSURE: 1492000 -128.379 18.7677 53.0136 9.09511 -197.064 -134.931 -31.177 -38.7519 -330.037 PRESSAVG: 1492000 19.1917 5.27106 -0.0643135 5.27105 0.297599 1.06157 -0.0643043 1.06158 -10.4345 GPRESSAVG: 1492000 19.2039 5.55344 -0.223837 4.84153 0.21957 1.07837 0.0226116 1.09189 -10.3229 TIMING: 1492000 CPU: 3877.36, 0.0025796/step Wall: 3877.36, 0.0025796/step, 6.09644 hours remaining, 204.507812 MB of memory in use. ENERGY: 1492000 624.6711 1941.0902 1812.7694 108.8351 -212228.2640 17782.5087 0.0000 0.0000 34569.3973 -155388.9922 299.2699 -189958.3895 -155293.8418 300.2127 -248.9504 -218.4934 564739.2222 3.0183 3.0335 LDB: ============= START OF LOAD BALANCING ============== 3881.38 LDB: ============== END OF LOAD BALANCING =============== 3881.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3881.38 LDB: ============= START OF LOAD BALANCING ============== 3881.64 LDB: Largest compute 5796 load 0.023785 is 19.9% of average load 0.119409 LDB: Average compute 0.001370 is 1.1% of average load 0.119409 LDB: TIME 3881.64 LOAD: AVG 0.119409 MAX 0.173027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.82 MB LDB: TIME 3881.64 LOAD: AVG 0.119409 MAX 0.173027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: TIME 3881.64 LOAD: AVG 0.119409 MAX 0.173027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: ============== END OF LOAD BALANCING =============== 3881.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3881.65 PRESSURE: 1493000 -37.2042 -60.8595 -112.74 -60.8593 12.3853 -77.0844 -112.74 -77.0848 -132.422 GPRESSURE: 1493000 -50.5949 8.67584 -74.509 -27.0699 65.98 8.7759 -102.575 -95.8335 -70.2453 PRESSAVG: 1493000 4.1513 -8.13923 28.7797 -8.13924 6.87677 0.810519 28.7797 0.810492 -8.247 GPRESSAVG: 1493000 4.34149 -8.13169 29.1827 -8.0621 6.92826 0.981098 28.921 0.990162 -8.5203 TIMING: 1493000 CPU: 3879.94, 0.00258626/step Wall: 3879.94, 0.00258626/step, 6.11148 hours remaining, 205.660156 MB of memory in use. ENERGY: 1493000 625.0178 1856.3907 1851.6081 107.2449 -212816.7901 18081.9474 0.0000 0.0000 34980.7771 -155313.8040 302.8313 -190294.5811 -155215.9513 300.6999 -52.4137 -18.2867 562969.3981 0.9270 0.9165 PRESSURE: 1494000 225.354 -61.8977 -51.8061 -61.8978 79.954 -124.353 -51.8066 -124.353 252.925 GPRESSURE: 1494000 312.272 -120.059 54.0195 -63.7062 84.9187 -66.389 -105.784 -109.609 272.287 PRESSAVG: 1494000 20.1301 -16.7552 5.23746 -16.7552 5.17467 -4.36871 5.23745 -4.3687 -3.19617 GPRESSAVG: 1494000 20.2142 -16.5803 4.58745 -17.1799 5.3437 -4.12862 5.39832 -4.67574 -3.27847 TIMING: 1494000 CPU: 3882.52, 0.00257117/step Wall: 3882.52, 0.00257117/step, 6.07511 hours remaining, 205.660156 MB of memory in use. ENERGY: 1494000 639.4522 1801.7472 1874.1278 122.3780 -213081.2785 18397.7556 0.0000 0.0000 34539.9147 -155705.9030 299.0147 -190245.8177 -155614.5980 299.0555 186.0777 223.1594 561857.0119 7.3695 7.4265 PRESSURE: 1495000 -197.519 -28.3518 -138.263 -28.3518 180.579 138.29 -138.263 138.292 20.9411 GPRESSURE: 1495000 -110.844 -3.97596 -161.624 -35.4342 140.54 163.095 -174.794 96.1768 69.5288 PRESSAVG: 1495000 18.0241 -2.39692 6.82273 -2.39694 -14.4517 -26.9102 6.8227 -26.9102 -6.25165 GPRESSAVG: 1495000 17.8647 -2.04605 6.97399 -2.63438 -14.4409 -26.9479 6.90049 -26.6075 -6.04389 TIMING: 1495000 CPU: 3885.1, 0.00258193/step Wall: 3885.1, 0.00258193/step, 6.09982 hours remaining, 205.660156 MB of memory in use. ENERGY: 1495000 636.9716 1865.6288 1844.0669 117.8763 -213025.1474 18203.7959 0.0000 0.0000 34881.7818 -155475.0260 301.9743 -190356.8078 -155376.9535 300.0487 1.3337 33.0749 560544.9844 -0.8931 -0.8734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1495000 WRITING COORDINATES TO RESTART FILE AT STEP 1495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1496000 -3.18295 -19.0341 35.1683 -19.0335 205.318 -43.537 35.168 -43.5362 93.2551 GPRESSURE: 1496000 27.0832 2.53249 65.7169 -5.3785 264.148 -56.6167 -13.9256 -35.249 104.593 PRESSAVG: 1496000 36.195 7.99972 16.6065 7.99972 -39.7008 -12.5279 16.6066 -12.5279 12.4294 GPRESSAVG: 1496000 36.2861 7.65816 16.8571 8.59339 -39.6858 -12.302 16.4364 -12.9149 12.2485 TIMING: 1496000 CPU: 3887.79, 0.00268814/step Wall: 3887.79, 0.00268814/step, 6.34998 hours remaining, 205.730469 MB of memory in use. ENERGY: 1496000 648.6167 1855.0680 1832.5989 103.8409 -212797.0853 18204.4361 0.0000 0.0000 34585.5456 -155566.9791 299.4097 -190152.5247 -155474.5872 300.2702 98.4634 131.9411 561836.2886 2.9745 2.9496 LDB: ============= START OF LOAD BALANCING ============== 3891.81 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3891.81 LDB: =============== DONE WITH MIGRATION ================ 3891.81 LDB: ============= START OF LOAD BALANCING ============== 3892.07 LDB: Largest compute 5797 load 0.023421 is 19.6% of average load 0.119421 LDB: Average compute 0.001364 is 1.1% of average load 0.119421 LDB: TIME 3892.08 LOAD: AVG 0.119421 MAX 0.176085 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.566 MB LDB: TIME 3892.08 LOAD: AVG 0.119421 MAX 0.176085 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: TIME 3892.08 LOAD: AVG 0.119421 MAX 0.176085 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: ============== END OF LOAD BALANCING =============== 3892.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3892.08 PRESSURE: 1497000 -56.7481 -95.0411 168.182 -95.0413 -214.619 2.47996 168.183 2.47921 127.978 GPRESSURE: 1497000 -3.55921 -94.4014 243.424 -15.8879 -188.313 -28.3426 153.89 -32.7369 141.514 PRESSAVG: 1497000 14.683 25.0902 14.8552 25.0901 -0.735691 8.73573 14.8552 8.73573 -3.83582 GPRESSAVG: 1497000 14.6345 25.2768 14.7153 24.7635 -0.766602 8.68804 14.9208 8.48286 -3.69366 TIMING: 1497000 CPU: 3890.37, 0.00258904/step Wall: 3890.37, 0.00258904/step, 6.11517 hours remaining, 204.054688 MB of memory in use. ENERGY: 1497000 606.6835 1879.2670 1839.7593 99.8053 -212905.5116 18218.8123 0.0000 0.0000 34575.5450 -155685.6394 299.3231 -190261.1844 -155595.5425 299.7249 -47.7963 -16.7859 563035.9961 3.3705 3.3914 PRESSURE: 1498000 -243.329 -50.2649 62.4298 -50.2642 -14.0642 -120.808 62.429 -120.808 -311.338 GPRESSURE: 1498000 -241.391 33.5618 49.9019 -65.8053 6.32593 -79.5959 12.0185 -119.284 -241.336 PRESSAVG: 1498000 -22.9978 1.76992 27.6111 1.76993 -2.04478 -4.83389 27.6111 -4.83384 33.1032 GPRESSAVG: 1498000 -22.9202 1.88057 27.727 1.77842 -2.22447 -4.77511 27.2865 -4.46853 32.8327 TIMING: 1498000 CPU: 3892.95, 0.00257233/step Wall: 3892.95, 0.00257233/step, 6.07499 hours remaining, 204.054688 MB of memory in use. ENERGY: 1498000 657.2754 1866.0406 1819.9200 113.6125 -212704.5712 17829.7842 0.0000 0.0000 34563.0078 -155854.9308 299.2146 -190417.9386 -155757.1758 298.9675 -189.5770 -158.8005 562832.5650 2.6869 2.5627 PRESSURE: 1499000 -221.731 -174.218 -294.571 -174.218 335.58 49.1761 -294.569 49.1754 -7.06564 GPRESSURE: 1499000 -225.229 -192.049 -271.986 -161.842 405.873 41.2866 -241.99 66.922 9.09349 PRESSAVG: 1499000 4.8564 2.95294 5.41582 2.95295 -0.372475 13.1931 5.41584 13.1931 -7.04567 GPRESSAVG: 1499000 4.46918 2.64765 5.08082 3.3614 0.0784431 12.9008 6.00052 13.4108 -7.08806 TIMING: 1499000 CPU: 3895.52, 0.00257779/step Wall: 3895.52, 0.00257779/step, 6.08716 hours remaining, 204.054688 MB of memory in use. ENERGY: 1499000 607.4893 1835.4432 1839.2126 110.9938 -212844.4960 18272.0137 0.0000 0.0000 34161.6809 -156017.6624 295.7403 -190179.3433 -155920.9644 298.6220 35.5946 63.2460 562629.2337 -0.8539 -0.8468 PRESSURE: 1500000 -177.713 -21.6701 127.441 -21.67 -0.457736 9.84954 127.442 9.84989 -131.501 GPRESSURE: 1500000 -78.1735 44.0114 197.365 -31.0453 31.1764 -7.03514 149.296 7.94341 -170.531 PRESSAVG: 1500000 -4.08934 8.48734 17.4659 8.48733 43.1189 19.1623 17.4659 19.1623 -25.8549 GPRESSAVG: 1500000 -3.7901 8.61675 17.9337 8.09782 42.9153 19.2964 16.9308 18.8754 -25.7747 TIMING: 1500000 CPU: 3898.11, 0.00258503/step Wall: 3898.11, 0.00258503/step, 6.10354 hours remaining, 204.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500000 659.2122 1918.2879 1855.6044 109.6836 -213005.9226 17988.8229 0.0000 0.0000 34567.3512 -155906.9604 299.2522 -190474.3117 -155808.3223 298.8144 -103.2239 -72.5095 561926.9500 4.3915 4.4502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1500000 WRITING COORDINATES TO RESTART FILE AT STEP 1500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3902.17 LDB: ============== END OF LOAD BALANCING =============== 3902.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3902.17 LDB: ============= START OF LOAD BALANCING ============== 3902.43 LDB: Largest compute 5797 load 0.023119 is 19.3% of average load 0.119489 LDB: Average compute 0.001361 is 1.1% of average load 0.119489 LDB: TIME 3902.43 LOAD: AVG 0.119489 MAX 0.175286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.316 MB LDB: TIME 3902.43 LOAD: AVG 0.119489 MAX 0.175286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.32 MB LDB: TIME 3902.43 LOAD: AVG 0.119489 MAX 0.175286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.32 MB LDB: ============== END OF LOAD BALANCING =============== 3902.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3902.44 PRESSURE: 1501000 -246.683 84.2088 -149.136 84.2078 20.6561 -93.0295 -149.136 -93.0306 -99.6677 GPRESSURE: 1501000 -218.091 98.1592 -190.547 141.449 39.6275 -91.4792 -106.789 -73.189 -56.2772 PRESSAVG: 1501000 -25.163 6.43466 5.87663 6.43471 42.693 -0.847413 5.87662 -0.847441 5.54314 GPRESSAVG: 1501000 -25.2775 6.29291 5.49186 6.70987 42.7657 -0.6008 5.86383 -1.12895 5.54084 TIMING: 1501000 CPU: 3900.73, 0.00262031/step Wall: 3900.73, 0.00262031/step, 6.18613 hours remaining, 203.542969 MB of memory in use. ENERGY: 1501000 650.7366 1863.8169 1820.2765 113.6690 -212833.6060 18121.6938 0.0000 0.0000 34607.6232 -155655.7901 299.6009 -190263.4132 -155569.2430 299.3702 -108.5649 -78.2470 564459.8932 7.6910 7.6764 PRESSURE: 1502000 -43.1494 96.0875 -31.6224 96.0874 -31.7016 17.4404 -31.6209 17.4384 -381.302 GPRESSURE: 1502000 -2.24776 -15.7427 -13.5319 90.3031 -1.22773 -7.79495 15.8618 23.5456 -363.323 PRESSAVG: 1502000 7.59441 3.7061 2.84298 3.70609 -3.84937 -16.0836 2.84298 -16.0837 -16.3526 GPRESSAVG: 1502000 7.72849 3.60201 2.50565 3.54951 -3.75227 -16.4002 3.54858 -15.6653 -16.5819 TIMING: 1502000 CPU: 3903.3, 0.00256699/step Wall: 3903.3, 0.00256699/step, 6.05951 hours remaining, 203.542969 MB of memory in use. ENERGY: 1502000 657.3189 1817.3519 1856.7422 111.2481 -213055.5340 18060.8571 0.0000 0.0000 34681.0729 -155870.9429 300.2367 -190552.0158 -155773.8190 299.1561 -152.0511 -122.2660 561338.2062 -4.2025 -4.2019 PRESSURE: 1503000 -5.0821 14.042 -27.4258 14.0418 60.9265 5.36728 -27.4268 5.3672 -285.597 GPRESSURE: 1503000 15.9803 -70.2388 -35.774 33.8532 86.2709 -36.6941 -34.613 -43.4026 -232.545 PRESSAVG: 1503000 -9.44833 12.7061 4.47484 12.706 53.6039 -11.0061 4.47483 -11.0061 -37.3416 GPRESSAVG: 1503000 -9.37118 12.6254 4.68163 12.7732 53.4516 -11.5858 4.17633 -10.7595 -37.3981 TIMING: 1503000 CPU: 3905.88, 0.00257911/step Wall: 3905.88, 0.00257911/step, 6.08741 hours remaining, 203.542969 MB of memory in use. ENERGY: 1503000 633.5273 1878.7638 1842.9311 107.8702 -212816.2128 18059.6154 0.0000 0.0000 34664.6125 -155628.8925 300.0942 -190293.5051 -155533.6036 300.0756 -76.5841 -43.4314 562701.0947 2.2713 2.2274 PRESSURE: 1504000 -129.81 15.3646 -30.7659 15.3632 -30.245 -99.2627 -30.7657 -99.263 162.053 GPRESSURE: 1504000 -46.9933 69.9434 -50.3931 1.3164 -1.04895 37.0971 -110.768 -129.302 144.128 PRESSAVG: 1504000 -11.7713 21.2522 -1.41882 21.2521 -4.50455 -12.5202 -1.41884 -12.5202 8.30011 GPRESSAVG: 1504000 -11.7443 21.4896 -1.76999 21.3535 -4.62264 -11.8665 -1.52054 -13.2452 8.28906 TIMING: 1504000 CPU: 3908.47, 0.0025896/step Wall: 3908.47, 0.0025896/step, 6.11146 hours remaining, 203.542969 MB of memory in use. ENERGY: 1504000 638.8598 1897.1558 1813.4683 112.1942 -212945.7352 18174.0938 0.0000 0.0000 34630.9649 -155678.9984 299.8029 -190309.9633 -155584.6672 298.8858 0.6661 32.0285 563836.5019 -2.6586 -2.6926 LDB: ============= START OF LOAD BALANCING ============== 3912.49 LDB: ============== END OF LOAD BALANCING =============== 3912.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3912.49 LDB: ============= START OF LOAD BALANCING ============== 3912.76 LDB: Largest compute 5796 load 0.023662 is 19.8% of average load 0.119567 LDB: Average compute 0.001366 is 1.1% of average load 0.119567 LDB: TIME 3912.76 LOAD: AVG 0.119567 MAX 0.175723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.082 MB LDB: TIME 3912.76 LOAD: AVG 0.119567 MAX 0.175723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.082 MB LDB: TIME 3912.76 LOAD: AVG 0.119567 MAX 0.175723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.082 MB LDB: ============== END OF LOAD BALANCING =============== 3912.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3912.77 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1505000 WRITING COORDINATES TO RESTART FILE AT STEP 1505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1505000 26.5241 -65.1325 -14.924 -65.1335 -93.4344 -12.9122 -14.9249 -12.9126 -89.8481 GPRESSURE: 1505000 18.2903 -46.753 -23.2256 -25.0424 -5.48016 25.1579 -28.1479 -34.9795 -69.6244 PRESSAVG: 1505000 -1.2679 22.1972 2.08298 22.1972 -8.94599 -11.3135 2.08295 -11.3136 15.2569 GPRESSAVG: 1505000 -1.26816 21.9213 2.1592 21.9841 -8.83834 -11.6972 2.02358 -11.0646 15.0965 TIMING: 1505000 CPU: 3911.08, 0.00261698/step Wall: 3911.08, 0.00261698/step, 6.17534 hours remaining, 204.570312 MB of memory in use. ENERGY: 1505000 662.7350 1896.1321 1843.7840 106.6703 -212849.6378 18348.0900 0.0000 0.0000 34370.7987 -155621.4279 297.5506 -189992.2266 -155528.3118 299.3719 -52.2528 -18.9381 563918.2809 1.6810 1.6633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1505000 PRESSURE: 1506000 84.4932 -118.644 -2.13649 -118.643 -123.803 21.3724 -2.13545 21.3721 -113.25 GPRESSURE: 1506000 74.9863 -57.3159 21.6395 -92.392 -98.9429 -8.32792 31.3711 2.97474 -36.5875 PRESSAVG: 1506000 25.6705 14.2657 18.5738 14.2657 -14.407 9.72711 18.5739 9.72709 5.40465 GPRESSAVG: 1506000 25.6496 14.5897 18.1067 14.4363 -14.6793 10.2066 18.5399 9.58758 5.65542 TIMING: 1506000 CPU: 3913.67, 0.00259062/step Wall: 3913.67, 0.00259062/step, 6.11243 hours remaining, 204.570312 MB of memory in use. ENERGY: 1506000 632.4760 1915.2199 1875.7287 96.6190 -212584.3718 17938.8374 0.0000 0.0000 34487.8068 -155637.6841 298.5636 -190125.4909 -155543.6818 299.0536 -50.8532 -20.1814 562713.8898 5.5560 5.5419 PRESSURE: 1507000 -62.9529 1.0607 -56.662 1.06046 -15.8042 -91.9401 -56.6611 -91.9377 -341.92 GPRESSURE: 1507000 4.69297 -0.707193 -20.1936 -59.4154 -64.7008 -93.1275 -50.7336 -21.2593 -259.612 PRESSAVG: 1507000 22.8659 15.993 -11.5928 15.993 -6.85566 -28.0935 -11.5928 -28.0935 -4.6801 GPRESSAVG: 1507000 22.9973 15.4889 -11.0628 15.5573 -6.6117 -27.9924 -11.8091 -28.3328 -4.89948 TIMING: 1507000 CPU: 3916.25, 0.00257745/step Wall: 3916.25, 0.00257745/step, 6.08062 hours remaining, 204.570312 MB of memory in use. ENERGY: 1507000 622.7339 1895.3985 1851.7963 104.3139 -212735.4848 17991.7094 0.0000 0.0000 34373.0359 -155896.4968 297.5700 -190269.5327 -155813.7587 299.6002 -140.2258 -106.5400 562213.4091 3.7767 3.8287 PRESSURE: 1508000 -260.711 59.8119 -105.075 59.8116 201.27 3.24049 -105.074 3.24132 -2.67923 GPRESSURE: 1508000 -241.968 -16.257 -162.238 -17.4418 212.584 50.6095 -105.154 -62.2643 82.7309 PRESSAVG: 1508000 -29.3376 -18.5499 -5.75903 -18.5499 34.3788 -6.06385 -5.75904 -6.06387 -10.0736 GPRESSAVG: 1508000 -29.2187 -18.8485 -5.65988 -18.1066 34.1725 -6.39754 -5.80348 -6.10424 -9.9639 TIMING: 1508000 CPU: 3918.84, 0.00258713/step Wall: 3918.84, 0.00258713/step, 6.10276 hours remaining, 204.570312 MB of memory in use. ENERGY: 1508000 627.9366 1919.5753 1836.7432 113.5575 -213235.5170 18437.5865 0.0000 0.0000 34390.4477 -155909.6702 297.7207 -190300.1179 -155815.9433 298.2905 -20.7066 17.7824 562108.7510 -1.6775 -1.6700 LDB: ============= START OF LOAD BALANCING ============== 3922.87 LDB: ============== END OF LOAD BALANCING =============== 3922.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3922.87 LDB: ============= START OF LOAD BALANCING ============== 3923.13 LDB: Largest compute 5797 load 0.023999 is 20.1% of average load 0.119424 LDB: Average compute 0.001368 is 1.1% of average load 0.119424 LDB: TIME 3923.13 LOAD: AVG 0.119424 MAX 0.174632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.754 MB LDB: TIME 3923.13 LOAD: AVG 0.119424 MAX 0.174632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.961 MB LDB: TIME 3923.13 LOAD: AVG 0.119424 MAX 0.174632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.961 MB LDB: ============== END OF LOAD BALANCING =============== 3923.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3923.14 PRESSURE: 1509000 -116.126 -84.6293 -153.327 -84.6296 -103.564 -63.8698 -153.326 -63.8688 -349.645 GPRESSURE: 1509000 -34.7565 -74.2848 -138.484 -28.7237 -58.7371 -60.5532 -111.174 5.23895 -374.324 PRESSAVG: 1509000 -13.9878 -2.3163 0.133334 -2.31627 6.99163 -8.25806 0.133311 -8.25804 -2.56587 GPRESSAVG: 1509000 -14.1102 -1.84208 -0.167545 -2.2073 7.20567 -8.11251 0.603224 -8.39854 -2.63424 TIMING: 1509000 CPU: 3921.44, 0.0026015/step Wall: 3921.44, 0.0026015/step, 6.13593 hours remaining, 205.343750 MB of memory in use. ENERGY: 1509000 646.2041 1921.3821 1834.6014 118.7869 -212821.9348 17923.0213 0.0000 0.0000 34320.3385 -156057.6004 297.1138 -190377.9389 -155958.5381 298.0968 -189.7783 -155.9393 562633.3829 -3.1873 -3.1796 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1510000 WRITING COORDINATES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1510000 -134.51 148.328 13.2968 148.328 -77.6915 -73.4416 13.298 -73.4429 -37.5213 GPRESSURE: 1510000 -95.1531 141.299 10.8245 151.153 -38.7118 -70.8421 41.3611 -111.252 0.688532 PRESSAVG: 1510000 32.4914 0.755564 -15.3717 0.75556 -12.1543 -12.9998 -15.3717 -12.9998 -10.6088 GPRESSAVG: 1510000 32.6598 0.665505 -15.2671 0.31671 -12.2313 -13.3156 -15.9312 -12.6216 -11.0119 TIMING: 1510000 CPU: 3924.09, 0.00265353/step Wall: 3924.09, 0.00265353/step, 6.25791 hours remaining, 205.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510000 654.0230 1923.4196 1836.9885 103.3520 -213046.9855 18089.3788 0.0000 0.0000 34628.4189 -155811.4047 299.7809 -190439.8236 -155712.4762 298.3890 -83.2408 -44.3921 562119.3673 3.2428 3.1389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1510000 WRITING VELOCITIES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1511000 -63.8092 -56.9788 120.334 -56.9782 78.892 110.314 120.333 110.316 -65.7655 GPRESSURE: 1511000 -53.2245 -136.895 89.4814 -9.46219 124.226 122.203 194.758 143.672 -23.5609 PRESSAVG: 1511000 4.62416 11.15 11.1812 11.15 3.63075 -33.157 11.1812 -33.1569 -18.1518 GPRESSAVG: 1511000 4.1528 10.8119 11.1411 11.4429 3.53532 -33.4328 11.2063 -32.9574 -17.7887 TIMING: 1511000 CPU: 3926.68, 0.00258593/step Wall: 3926.68, 0.00258593/step, 6.09778 hours remaining, 205.625000 MB of memory in use. ENERGY: 1511000 634.3415 1908.4591 1810.0579 102.6998 -212694.7011 18033.7213 0.0000 0.0000 34430.9919 -155774.4296 298.0717 -190205.4215 -155674.0526 299.2440 -16.8942 15.8136 561726.7557 -3.2990 -3.3669 PRESSURE: 1512000 23.0599 20.2863 -101.107 20.2859 -100.574 54.5365 -101.107 54.5372 284.472 GPRESSURE: 1512000 102.703 28.4891 -121.304 54.1937 -75.4475 42.8344 -53.4141 55.4221 276.689 PRESSAVG: 1512000 25.8892 35.9252 4.268 35.9252 -28.628 -5.48395 4.26801 -5.48392 3.58338 GPRESSAVG: 1512000 26.0583 35.993 4.22776 35.6789 -28.7141 -5.30688 4.01258 -5.71062 3.32985 TIMING: 1512000 CPU: 3929.27, 0.00259175/step Wall: 3929.27, 0.00259175/step, 6.11078 hours remaining, 205.625000 MB of memory in use. ENERGY: 1512000 632.5706 1875.5055 1839.0494 117.2027 -212636.1926 18068.7370 0.0000 0.0000 34485.5287 -155617.5987 298.5439 -190103.1274 -155523.3451 299.2080 68.9860 101.3150 561312.2198 0.2815 0.2247 LDB: ============= START OF LOAD BALANCING ============== 3933.29 LDB: ============== END OF LOAD BALANCING =============== 3933.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3933.3 LDB: ============= START OF LOAD BALANCING ============== 3933.56 LDB: Largest compute 5797 load 0.022228 is 18.6% of average load 0.119492 LDB: Average compute 0.001366 is 1.1% of average load 0.119492 LDB: TIME 3933.56 LOAD: AVG 0.119492 MAX 0.1758 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.098 MB LDB: TIME 3933.56 LOAD: AVG 0.119492 MAX 0.1758 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 3933.56 LOAD: AVG 0.119492 MAX 0.1758 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3933.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3933.57 PRESSURE: 1513000 -111.791 7.53138 17.7813 7.53169 -68.9169 26.6144 17.7814 26.6157 -100.65 GPRESSURE: 1513000 -113.089 13.0825 26.092 11.9706 -25.0538 151.412 2.85965 -11.455 -41.3829 PRESSAVG: 1513000 38.0734 13.5984 -9.83109 13.5984 3.28431 23.437 -9.8311 23.4369 -45.7937 GPRESSAVG: 1513000 37.8009 13.6852 -9.9739 13.4659 3.35366 23.2496 -8.96248 23.6985 -45.5092 TIMING: 1513000 CPU: 3931.87, 0.00259707/step Wall: 3931.87, 0.00259707/step, 6.1226 hours remaining, 206.312500 MB of memory in use. ENERGY: 1513000 638.2266 1868.8411 1838.1638 109.1961 -212343.1911 17697.2757 0.0000 0.0000 34434.5139 -155756.9738 298.1022 -190191.4877 -155665.7733 299.7936 -93.7861 -59.8420 562590.7799 -1.4787 -1.4516 PRESSURE: 1514000 20.2342 58.2852 183.685 58.2839 -95.8856 -60.9399 183.685 -60.9399 -89.4892 GPRESSURE: 1514000 66.2318 102.826 203.575 -26.4884 -47.6292 -62.5855 47.7045 -58.4918 -72.9292 PRESSAVG: 1514000 -15.161 8.63093 -10.5617 8.63093 16.6648 13.1678 -10.5617 13.1678 0.596883 GPRESSAVG: 1514000 -15.2147 8.8401 -10.0416 8.28636 16.9593 13.3049 -11.3594 13.2487 0.411529 TIMING: 1514000 CPU: 3934.45, 0.00257845/step Wall: 3934.45, 0.00257845/step, 6.07798 hours remaining, 206.382812 MB of memory in use. ENERGY: 1514000 650.6734 1893.9943 1857.2565 123.5587 -212937.9065 18343.9042 0.0000 0.0000 34426.7603 -155641.7590 298.0351 -190068.5193 -155549.1146 299.5368 -55.0468 -18.1089 560852.8657 0.7002 0.7187 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1515000 WRITING COORDINATES TO RESTART FILE AT STEP 1515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1515000 -133.705 21.0987 -1.84761 21.0971 80.5108 -36.4549 -1.84703 -36.4547 -132.659 GPRESSURE: 1515000 -91.7215 -65.3844 22.293 47.9186 111.888 -87.4069 -17.5577 71.6401 -115.08 PRESSAVG: 1515000 21.0437 8.78992 12.4313 8.78992 -10.3711 -7.39231 12.4313 -7.39229 -11.4694 GPRESSAVG: 1515000 21.0461 8.7565 12.6787 9.33297 -10.5158 -7.42768 12.7383 -7.7455 -11.09 TIMING: 1515000 CPU: 3937.05, 0.00260384/step Wall: 3937.05, 0.00260384/step, 6.13711 hours remaining, 206.382812 MB of memory in use. ENERGY: 1515000 622.5340 1806.9121 1857.5342 91.7576 -212674.4766 17940.1004 0.0000 0.0000 34441.1410 -155914.4972 298.1596 -190355.6382 -155821.0820 298.8124 -61.9512 -31.6376 563565.4564 -0.2656 -0.1866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1515000 PRESSURE: 1516000 44.2992 93.2869 -59.3967 93.2873 -190.739 26.9038 -59.3975 26.9037 -115.917 GPRESSURE: 1516000 71.3949 125.656 -78.0436 102.419 -168.906 14.6551 -72.8961 34.0239 -62.3133 PRESSAVG: 1516000 -31.2005 8.95893 10.9008 8.95895 29.4393 -5.37208 10.9008 -5.37207 -25.2097 GPRESSAVG: 1516000 -31.0605 8.51577 10.7456 8.81804 29.4275 -5.4523 10.9313 -5.01028 -25.1748 TIMING: 1516000 CPU: 3939.63, 0.00258059/step Wall: 3939.63, 0.00258059/step, 6.08159 hours remaining, 206.382812 MB of memory in use. ENERGY: 1516000 634.2954 1905.0633 1838.7396 102.2962 -213210.0820 18202.1977 0.0000 0.0000 34730.4656 -155797.0242 300.6643 -190527.4898 -155708.9826 298.3454 -87.4525 -53.2747 564067.0941 -8.9903 -8.9359 LDB: ============= START OF LOAD BALANCING ============== 3943.66 LDB: ============== END OF LOAD BALANCING =============== 3943.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3943.66 LDB: ============= START OF LOAD BALANCING ============== 3943.92 LDB: Largest compute 5796 load 0.024361 is 20.4% of average load 0.119481 LDB: Average compute 0.001372 is 1.1% of average load 0.119481 LDB: TIME 3943.92 LOAD: AVG 0.119481 MAX 0.171519 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.285 MB LDB: TIME 3943.92 LOAD: AVG 0.119481 MAX 0.171519 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: TIME 3943.92 LOAD: AVG 0.119481 MAX 0.171519 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: ============== END OF LOAD BALANCING =============== 3943.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3943.93 PRESSURE: 1517000 117.237 -13.929 82.2863 -13.9296 111.615 -139.852 82.2873 -139.853 -198.869 GPRESSURE: 1517000 159.565 -22.8307 17.7446 15.5511 177.229 -113.676 101.626 -156.148 -209.995 PRESSAVG: 1517000 -12.6873 -20.6242 -34.2414 -20.6242 10.0664 25.4741 -34.2414 25.4742 6.4133 GPRESSAVG: 1517000 -12.551 -20.6403 -34.0246 -20.3013 10.1497 25.1703 -34.2142 25.4574 6.28195 TIMING: 1517000 CPU: 3942.23, 0.00259914/step Wall: 3942.23, 0.00259914/step, 6.12459 hours remaining, 203.542969 MB of memory in use. ENERGY: 1517000 638.7695 1904.6194 1835.4527 113.5762 -213018.3031 18099.0562 0.0000 0.0000 34593.5997 -155833.2295 299.4795 -190426.8292 -155735.4323 299.2317 9.9943 42.2663 560449.4507 1.2641 1.2935 PRESSURE: 1518000 -10.9368 -129.004 21.6086 -129.004 -228.793 -79.8276 21.6082 -79.8267 -143.224 GPRESSURE: 1518000 52.3272 -174.803 20.5186 -65.9622 -199.644 -183.626 -24.5029 24.5834 -142.705 PRESSAVG: 1518000 -30.941 -14.4739 0.839075 -14.4739 18.8117 12.7978 0.839082 12.7978 18.5839 GPRESSAVG: 1518000 -31.312 -14.2025 0.695612 -14.7893 19.1294 12.7968 0.494278 12.99 18.5675 TIMING: 1518000 CPU: 3944.82, 0.00259357/step Wall: 3944.82, 0.00259357/step, 6.11075 hours remaining, 203.542969 MB of memory in use. ENERGY: 1518000 652.6354 1890.3033 1850.1643 103.8000 -213153.7060 17972.6166 0.0000 0.0000 34552.2493 -156131.9372 299.1215 -190684.1865 -156029.2619 298.1603 -127.6514 -96.6737 561615.2091 2.1515 2.1283 PRESSURE: 1519000 93.8657 138.303 22.6646 138.303 66.0676 -67.8714 22.6665 -67.8709 -6.91851 GPRESSURE: 1519000 140.999 182.972 81.3897 75.6772 78.725 -66.7494 43.6899 -14.2063 29.403 PRESSAVG: 1519000 -18.3031 -16.8059 -7.96104 -16.8058 -16.3367 -3.59819 -7.96104 -3.59821 26.83 GPRESSAVG: 1519000 -18.0973 -16.7934 -8.21931 -16.521 -16.3034 -3.79976 -7.69637 -3.95155 26.488 TIMING: 1519000 CPU: 3947.4, 0.00257479/step Wall: 3947.4, 0.00257479/step, 6.06577 hours remaining, 203.542969 MB of memory in use. ENERGY: 1519000 640.6576 1875.3926 1851.8482 103.0781 -213337.4841 18320.2542 0.0000 0.0000 34661.2702 -155884.9833 300.0653 -190546.2536 -155792.3362 298.0983 51.0049 83.0425 561222.1784 -2.6033 -2.6376 PRESSURE: 1520000 268.681 -35.6494 -29.0536 -35.6488 173.596 -44.4409 -29.0544 -44.4409 114.777 GPRESSURE: 1520000 309.121 26.6525 7.00399 -41.2185 222.279 -32.8148 -116.225 -104.682 111.171 PRESSAVG: 1520000 -18.7965 21.8733 -2.11545 21.8733 28.0744 -30.9764 -2.11543 -30.9765 -18.0108 GPRESSAVG: 1520000 -18.795 21.685 -1.38095 21.5547 27.9288 -31.1568 -2.26875 -30.634 -17.9141 TIMING: 1520000 CPU: 3949.98, 0.00258312/step Wall: 3949.98, 0.00258312/step, 6.08467 hours remaining, 203.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520000 643.0581 1858.5097 1843.5901 109.0214 -212775.5288 18278.0358 0.0000 0.0000 34742.3947 -155300.9190 300.7676 -190043.3137 -155208.1198 299.7712 185.6845 214.1902 561821.1907 -2.9110 -2.9268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1520000 WRITING COORDINATES TO RESTART FILE AT STEP 1520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3954.02 LDB: ============== END OF LOAD BALANCING =============== 3954.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3954.03 LDB: ============= START OF LOAD BALANCING ============== 3954.28 LDB: Largest compute 5796 load 0.022890 is 19.2% of average load 0.119485 LDB: Average compute 0.001366 is 1.1% of average load 0.119485 LDB: TIME 3954.29 LOAD: AVG 0.119485 MAX 0.17108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.371 MB LDB: TIME 3954.29 LOAD: AVG 0.119485 MAX 0.17108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.391 MB LDB: TIME 3954.29 LOAD: AVG 0.119485 MAX 0.17108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.391 MB LDB: ============== END OF LOAD BALANCING =============== 3954.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3954.29 PRESSURE: 1521000 -259.712 12.1084 53.2223 12.109 -4.93318 -87.5999 53.2234 -87.5986 139.058 GPRESSURE: 1521000 -234.538 -36.1336 -8.38057 -2.89321 50.7991 -17.7553 31.7172 -124.817 172.605 PRESSAVG: 1521000 11.7293 18.9495 22.7509 18.9495 -0.922994 -43.982 22.7509 -43.982 -30.7314 GPRESSAVG: 1521000 11.7442 19.0857 22.5216 19.2921 -0.919688 -43.841 22.9285 -43.5861 -30.6878 TIMING: 1521000 CPU: 3952.59, 0.00260794/step Wall: 3952.59, 0.00260794/step, 6.14243 hours remaining, 204.703125 MB of memory in use. ENERGY: 1521000 617.8858 1880.9027 1859.8757 97.9863 -212596.7340 18257.3290 0.0000 0.0000 34456.3734 -155426.3811 298.2915 -189882.7545 -155332.1080 300.1291 -41.8625 -3.7114 565242.3237 -6.6417 -6.6211 PRESSURE: 1522000 177.979 -29.8583 -76.475 -29.8585 -92.5824 3.85105 -76.4767 3.8507 116.794 GPRESSURE: 1522000 189.106 10.3187 -152.585 18.2025 -69.1455 -18.8609 -62.0882 15.8152 182.891 PRESSAVG: 1522000 4.30638 -4.81265 -5.79905 -4.81263 3.71806 -2.80069 -5.7991 -2.80068 -11.6251 GPRESSAVG: 1522000 4.2466 -4.65128 -5.72294 -5.02054 3.83774 -2.95311 -6.01959 -3.28359 -11.7399 TIMING: 1522000 CPU: 3955.16, 0.00257015/step Wall: 3955.16, 0.00257015/step, 6.05271 hours remaining, 204.703125 MB of memory in use. ENERGY: 1522000 627.0380 1848.9343 1851.6023 113.1763 -212928.9836 18275.0778 0.0000 0.0000 34976.5771 -155236.5778 302.7949 -190213.1549 -155137.3107 299.9909 67.3970 100.9504 562886.1666 -1.2002 -1.2185 PRESSURE: 1523000 -13.3142 -30.7699 40.8152 -30.7693 -98.2531 -192.631 40.8138 -192.631 -47.5498 GPRESSURE: 1523000 -6.11072 -64.4096 47.8244 9.11287 -5.23474 -189.463 -31.2909 -218.609 -49.3513 PRESSAVG: 1523000 14.4006 6.42064 -7.70112 6.42064 2.01215 15.5245 -7.70115 15.5245 -16.9493 GPRESSAVG: 1523000 14.5085 6.36695 -7.84881 6.36256 1.979 15.8836 -7.51573 15.3274 -16.7933 TIMING: 1523000 CPU: 3957.74, 0.00257678/step Wall: 3957.74, 0.00257678/step, 6.06761 hours remaining, 204.703125 MB of memory in use. ENERGY: 1523000 614.7014 1900.4773 1834.9284 110.5856 -212397.7492 18070.0206 0.0000 0.0000 34360.6589 -155506.3770 297.4629 -189867.0359 -155417.5806 299.8213 -53.0390 -20.2322 564201.3191 -0.1788 -0.1019 PRESSURE: 1524000 -118.792 43.1871 68.4403 43.1883 -229.188 -38.1675 68.4411 -38.1671 -168.941 GPRESSURE: 1524000 -66.8306 8.39992 39.5915 59.4488 -199.035 15.2119 -3.77432 -103.441 -148.202 PRESSAVG: 1524000 2.05585 10.206 -6.8882 10.206 18.7949 -15.0222 -6.88817 -15.0222 -40.2262 GPRESSAVG: 1524000 2.05179 9.63927 -6.9637 10.6532 18.6535 -15.0412 -7.00973 -14.9254 -40.2924 TIMING: 1524000 CPU: 3960.32, 0.00257993/step Wall: 3960.32, 0.00257993/step, 6.07431 hours remaining, 204.703125 MB of memory in use. ENERGY: 1524000 657.2443 1876.9304 1853.2607 104.8388 -212439.7341 17699.2970 0.0000 0.0000 34459.4675 -155788.6954 298.3183 -190248.1629 -155691.3307 299.3960 -172.3070 -138.0226 561544.2934 -6.4585 -6.5290 LDB: ============= START OF LOAD BALANCING ============== 3964.34 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3964.34 LDB: =============== DONE WITH MIGRATION ================ 3964.34 LDB: ============= START OF LOAD BALANCING ============== 3964.6 LDB: Largest compute 5796 load 0.023868 is 20.0% of average load 0.119455 LDB: Average compute 0.001366 is 1.1% of average load 0.119455 LDB: TIME 3964.61 LOAD: AVG 0.119455 MAX 0.172471 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.102 MB LDB: TIME 3964.61 LOAD: AVG 0.119455 MAX 0.172471 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.18 MB LDB: TIME 3964.61 LOAD: AVG 0.119455 MAX 0.172471 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.18 MB LDB: ============== END OF LOAD BALANCING =============== 3964.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3964.61 PRESSURE: 1525000 -66.2799 -93.8002 -147.633 -93.8001 220.268 105.416 -147.634 105.415 24.644 GPRESSURE: 1525000 -47.6084 -52.1305 -101.7 -155.239 252.67 122.46 -48.9337 150.101 79.8227 PRESSAVG: 1525000 70.0461 -11.0705 17.7208 -11.0706 -11.4637 25.4252 17.7208 25.4252 -48.2832 GPRESSAVG: 1525000 69.8531 -10.9494 18.2294 -11.5686 -11.3942 25.5988 17.9228 25.201 -48.4353 TIMING: 1525000 CPU: 3962.91, 0.00259788/step Wall: 3962.91, 0.00259788/step, 6.11584 hours remaining, 205.921875 MB of memory in use. ENERGY: 1525000 623.6464 1866.4023 1809.7257 92.9407 -212898.7624 18137.7704 0.0000 0.0000 34495.8200 -155872.4568 298.6330 -190368.2768 -155777.5144 299.0403 59.5441 94.9614 561217.4048 3.4331 3.3412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1525000 WRITING COORDINATES TO RESTART FILE AT STEP 1525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1526000 -18.3666 61.9183 -44.6909 61.9168 -84.5935 94.6247 -44.6902 94.6256 -49.9115 GPRESSURE: 1526000 56.5204 33.994 -141.138 93.4185 -91.2249 53.0899 28.2817 85.1504 -27.4236 PRESSAVG: 1526000 -26.2003 5.20736 3.59233 5.20737 20.919 26.004 3.59233 26.0039 5.40057 GPRESSAVG: 1526000 -25.9237 5.64008 3.41008 5.24881 20.6093 25.7973 3.77918 26.3834 5.19082 TIMING: 1526000 CPU: 3965.69, 0.00277687/step Wall: 3965.69, 0.00277687/step, 6.53645 hours remaining, 206.195312 MB of memory in use. ENERGY: 1526000 622.7855 1886.5912 1829.1359 101.7621 -213199.0128 18161.2126 0.0000 0.0000 34502.9843 -156094.5413 298.6950 -190597.5256 -155993.8393 298.8031 -50.9572 -20.7094 561871.8798 0.0398 -0.0412 PRESSURE: 1527000 112.45 -191.954 -23.5692 -191.954 296.72 -93.4265 -23.5694 -93.4273 184.128 GPRESSURE: 1527000 177.725 -214.973 -1.93388 -150.182 380.258 -105.957 -49.1394 -74.9634 141.769 PRESSAVG: 1527000 30.9036 14.027 34.0941 14.027 -5.26179 -16.7397 34.0942 -16.7397 -29.678 GPRESSAVG: 1527000 30.7662 13.989 34.1372 14.2684 -5.15716 -17.2966 33.5555 -16.3064 -29.5167 TIMING: 1527000 CPU: 3968.26, 0.00257009/step Wall: 3968.26, 0.00257009/step, 6.04899 hours remaining, 206.195312 MB of memory in use. ENERGY: 1527000 618.9126 1832.5291 1842.7316 106.6977 -213760.2457 18637.5782 0.0000 0.0000 34471.7743 -156250.0221 298.4248 -190721.7964 -156163.2610 298.1797 197.7658 233.2506 561566.4822 -1.3454 -1.3026 PRESSURE: 1528000 -65.6011 180.521 -23.5002 180.522 -66.5392 27.0061 -23.5 27.0059 -55.1776 GPRESSURE: 1528000 -50.6977 155.054 -140.202 122.572 5.86378 31.332 70.4281 -74.6077 -60.2378 PRESSAVG: 1528000 -3.04788 -16.5198 21.3384 -16.5198 29.0596 -23.461 21.3384 -23.461 -40.801 GPRESSAVG: 1528000 -3.08506 -17.1957 21.2429 -16.2093 28.8413 -22.7475 21.5158 -24.0245 -40.6405 TIMING: 1528000 CPU: 3970.83, 0.00257168/step Wall: 3970.83, 0.00257168/step, 6.05201 hours remaining, 206.195312 MB of memory in use. ENERGY: 1528000 644.7849 1894.7692 1852.4935 103.9208 -213421.2335 18199.1778 0.0000 0.0000 34386.7723 -156339.3150 297.6889 -190726.0872 -156245.3047 297.0196 -62.4393 -35.0239 560555.2566 -4.9298 -4.9614 LDB: ============= START OF LOAD BALANCING ============== 3974.85 LDB: ============== END OF LOAD BALANCING =============== 3974.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3974.86 LDB: ============= START OF LOAD BALANCING ============== 3975.11 LDB: Largest compute 5796 load 0.024495 is 20.5% of average load 0.119564 LDB: Average compute 0.001372 is 1.1% of average load 0.119564 LDB: TIME 3975.12 LOAD: AVG 0.119564 MAX 0.170494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.586 MB LDB: TIME 3975.12 LOAD: AVG 0.119564 MAX 0.170494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.664 MB LDB: TIME 3975.12 LOAD: AVG 0.119564 MAX 0.170494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.664 MB LDB: ============== END OF LOAD BALANCING =============== 3975.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3975.12 PRESSURE: 1529000 -22.7733 71.5183 -55.0555 71.518 117.69 17.8514 -55.0549 17.8494 12.7266 GPRESSURE: 1529000 -21.0495 14.6719 -101.991 61.3325 146.402 113.268 -56.9185 -47.3097 70.2089 PRESSAVG: 1529000 2.36046 -8.76254 5.53343 -8.76257 1.00688 -18.2806 5.53342 -18.2806 24.2604 GPRESSAVG: 1529000 2.24606 -9.07345 5.39835 -9.1949 1.04878 -18.4102 5.36896 -18.0544 24.2519 TIMING: 1529000 CPU: 3973.41, 0.00257997/step Wall: 3973.41, 0.00257997/step, 6.07081 hours remaining, 205.027344 MB of memory in use. ENERGY: 1529000 630.9419 1912.5623 1849.4982 103.3472 -213817.8950 18416.5006 0.0000 0.0000 34549.8831 -156355.1617 299.1010 -190905.0448 -156260.9410 297.8384 35.8810 65.1873 560891.2968 9.2093 9.1823 PRESSURE: 1530000 28.8097 11.6336 57.9152 11.6339 -117.328 -62.2131 57.9152 -62.212 -160.251 GPRESSURE: 1530000 40.7173 -95.2396 140.996 48.7021 -27.2419 -42.0199 10.5698 -119.3 -168.842 PRESSAVG: 1530000 -26.0931 18.5202 22.8226 18.5202 -9.25942 18.9567 22.8225 18.9567 48.3524 GPRESSAVG: 1530000 -25.9474 18.2669 22.8689 19.0454 -9.20909 19.0072 23.06 18.5407 48.1042 TIMING: 1530000 CPU: 3975.98, 0.00256731/step Wall: 3975.98, 0.00256731/step, 6.04031 hours remaining, 205.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530000 633.0014 1902.0777 1850.7666 101.8094 -213003.3928 17992.7223 0.0000 0.0000 34468.2729 -156054.7424 298.3945 -190523.0153 -155961.1738 298.1842 -82.9229 -51.7888 560956.4711 4.3333 4.3159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1530000 WRITING COORDINATES TO RESTART FILE AT STEP 1530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1531000 -21.0452 12.9578 31.9319 12.9581 -30.7376 -126.407 31.9314 -126.407 88.0971 GPRESSURE: 1531000 52.7248 63.0555 47.0107 36.7348 -15.2868 -126.799 21.3898 -111.177 99.168 PRESSAVG: 1531000 14.3925 -5.55223 6.98761 -5.55226 -26.1713 -8.52751 6.98757 -8.5275 -0.803725 GPRESSAVG: 1531000 14.1178 -5.55143 6.95784 -5.80863 -26.1688 -8.40512 6.92712 -8.568 -0.714191 TIMING: 1531000 CPU: 3978.59, 0.00261107/step Wall: 3978.59, 0.00261107/step, 6.14253 hours remaining, 205.097656 MB of memory in use. ENERGY: 1531000 614.1687 1869.4991 1852.2948 106.4049 -213165.6955 18254.1500 0.0000 0.0000 34658.3015 -155810.8764 300.0396 -190469.1779 -155721.4441 298.0279 12.1048 45.5354 562406.6126 -4.1942 -4.2550 PRESSURE: 1532000 34.7417 160.994 -84.1393 160.995 -27.5074 190.439 -84.1382 190.438 -12.2235 GPRESSURE: 1532000 93.2773 203.956 -205.57 140.87 -54.5054 106.492 -92.1236 218.687 48.1301 PRESSAVG: 1532000 -19.6768 15.0346 18.198 15.0346 -13.0798 12.2194 18.198 12.2194 40.7814 GPRESSAVG: 1532000 -19.5596 15.1467 18.1967 14.9279 -13.3119 12.3773 18.2074 12.1114 40.5064 TIMING: 1532000 CPU: 3981.17, 0.00257488/step Wall: 3981.17, 0.00257488/step, 6.05669 hours remaining, 205.097656 MB of memory in use. ENERGY: 1532000 620.5755 1940.9979 1807.4128 120.1963 -212512.7317 17995.7807 0.0000 0.0000 34749.9206 -155277.8480 300.8327 -190027.7686 -155184.5727 299.4817 -1.6631 28.9673 562509.6907 2.6750 2.5450 LDB: ============= START OF LOAD BALANCING ============== 3985.19 LDB: ============== END OF LOAD BALANCING =============== 3985.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3985.19 LDB: ============= START OF LOAD BALANCING ============== 3985.45 LDB: Largest compute 5796 load 0.023965 is 20.1% of average load 0.119421 LDB: Average compute 0.001366 is 1.1% of average load 0.119421 LDB: TIME 3985.45 LOAD: AVG 0.119421 MAX 0.172468 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 3985.45 LOAD: AVG 0.119421 MAX 0.172468 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.059 MB LDB: TIME 3985.45 LOAD: AVG 0.119421 MAX 0.172468 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.059 MB LDB: ============== END OF LOAD BALANCING =============== 3985.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3985.46 PRESSURE: 1533000 -21.1803 -89.8584 -69.2432 -89.8595 -34.1671 25.2374 -69.2438 25.2372 -120.61 GPRESSURE: 1533000 -35.8275 -117.174 -56.611 -35.2339 70.0195 38.8262 -78.0426 76.0359 -109.216 PRESSAVG: 1533000 -3.30675 -3.05708 1.08894 -3.05713 -36.7605 -0.650118 1.08888 -0.650089 18.3103 GPRESSAVG: 1533000 -3.48396 -2.89969 1.07235 -2.94014 -36.9325 -0.869098 0.916595 -0.590198 18.5166 TIMING: 1533000 CPU: 3983.76, 0.00259021/step Wall: 3983.76, 0.00259021/step, 6.09202 hours remaining, 204.316406 MB of memory in use. ENERGY: 1533000 638.8644 1889.9795 1857.8906 106.7211 -213074.7883 18088.0533 0.0000 0.0000 34641.9082 -155851.3713 299.8977 -190493.2794 -155749.6006 299.7744 -58.6526 -25.0081 562295.5422 -7.2523 -7.2999 PRESSURE: 1534000 230.838 24.4105 -14.7055 24.4088 104.384 7.42954 -14.7059 7.4297 78.5937 GPRESSURE: 1534000 273.948 26.3123 40.8823 -36.0726 140.288 10.1361 10.5988 -58.3092 86.8306 PRESSAVG: 1534000 -22.4075 9.30674 7.26191 9.30677 19.1712 -4.46686 7.26192 -4.46692 8.82173 GPRESSAVG: 1534000 -22.5199 9.1456 7.53946 8.95885 19.3731 -4.67914 6.93 -4.74467 8.80766 TIMING: 1534000 CPU: 3986.33, 0.00256936/step Wall: 3986.33, 0.00256936/step, 6.04229 hours remaining, 204.316406 MB of memory in use. ENERGY: 1534000 634.3900 1874.1098 1872.2043 115.5887 -213038.1057 18264.8397 0.0000 0.0000 34481.6347 -155795.3385 298.5102 -190276.9732 -155699.8240 298.9365 137.9386 167.0219 559904.7354 1.8618 1.8869 PRESSURE: 1535000 127.542 128.328 -95.7591 128.329 -5.58489 -119.49 -95.7598 -119.492 136.996 GPRESSURE: 1535000 205.701 176.328 -116.132 134.081 28.8432 -59.7636 1.70322 -165.539 127.261 PRESSAVG: 1535000 11.2402 0.29255 -10.4373 0.292575 3.78432 -2.51099 -10.4373 -2.51093 -17.8348 GPRESSAVG: 1535000 11.1286 0.0547533 -10.5852 0.957679 3.91283 -2.69757 -9.9876 -2.11193 -17.6751 TIMING: 1535000 CPU: 3988.9, 0.00257878/step Wall: 3988.9, 0.00257878/step, 6.06371 hours remaining, 204.316406 MB of memory in use. ENERGY: 1535000 644.8428 1944.0329 1860.0676 101.5546 -213223.4776 18450.4300 0.0000 0.0000 34783.0876 -155439.4621 301.1199 -190222.5497 -155344.2464 299.7740 86.3178 120.6019 562636.7507 -0.9368 -0.8779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1535000 WRITING COORDINATES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1536000 -53.3494 -23.7586 -204.708 -23.7583 -102.934 -22.5203 -204.709 -22.5214 91.989 GPRESSURE: 1536000 -9.84479 -120.233 -225.35 -58.3445 -77.6435 -66.1822 -115.336 25.9316 107.148 PRESSAVG: 1536000 -11.5159 1.79819 -13.0967 1.79814 4.06506 31.2864 -13.0968 31.2864 19.6627 GPRESSAVG: 1536000 -11.0914 1.75123 -13.2632 1.33747 3.79704 30.9869 -12.9676 31.289 19.3526 TIMING: 1536000 CPU: 3991.6, 0.00269604/step Wall: 3991.6, 0.00269604/step, 6.3387 hours remaining, 204.316406 MB of memory in use. ENERGY: 1536000 634.5498 1898.7227 1827.8506 112.5787 -213012.4507 18146.9125 0.0000 0.0000 34633.1662 -155758.6702 299.8220 -190391.8364 -155671.0070 300.0912 -21.4315 6.5531 562412.0790 4.0706 4.0194 LDB: ============= START OF LOAD BALANCING ============== 3995.62 LDB: ============== END OF LOAD BALANCING =============== 3995.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3995.62 LDB: ============= START OF LOAD BALANCING ============== 3995.88 LDB: Largest compute 5797 load 0.025127 is 21.0% of average load 0.119441 LDB: Average compute 0.001364 is 1.1% of average load 0.119441 LDB: TIME 3995.88 LOAD: AVG 0.119441 MAX 0.170361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.449 MB LDB: TIME 3995.88 LOAD: AVG 0.119441 MAX 0.170361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.652 MB LDB: TIME 3995.88 LOAD: AVG 0.119441 MAX 0.170361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.652 MB LDB: ============== END OF LOAD BALANCING =============== 3995.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3995.89 PRESSURE: 1537000 -0.734829 -130.472 35.9063 -130.472 -74.9912 48.2081 35.9071 48.2083 -337.241 GPRESSURE: 1537000 25.8567 -120.594 31.529 -67.4677 -11.5383 19.5778 11.0287 5.75833 -315.123 PRESSAVG: 1537000 23.222 -3.92096 6.48304 -3.92098 -2.62319 22.7232 6.48306 22.7231 -23.5612 GPRESSAVG: 1537000 23.2353 -3.78362 6.40005 -3.7519 -2.31674 23.2114 6.06966 22.4778 -23.5732 TIMING: 1537000 CPU: 3994.18, 0.00258001/step Wall: 3994.18, 0.00258001/step, 6.06518 hours remaining, 206.886719 MB of memory in use. ENERGY: 1537000 680.4775 1934.4151 1851.3206 110.1003 -212985.8821 18094.5166 0.0000 0.0000 34708.7239 -155606.3282 300.4761 -190315.0521 -155507.7268 299.5438 -137.6556 -100.2683 562826.0608 -0.9875 -0.8849 PRESSURE: 1538000 -244.212 67.1218 22.5475 67.1217 80.802 41.9935 22.5467 41.994 -369.604 GPRESSURE: 1538000 -168.585 68.9683 45.8784 6.90212 27.799 -5.26084 -18.268 45.4702 -288.829 PRESSAVG: 1538000 -13.8723 19.8879 24.9535 19.8879 36.598 5.49416 24.9535 5.49416 -27.1756 GPRESSAVG: 1538000 -13.8936 19.738 24.9084 19.5583 36.4654 5.26764 25.2292 6.07266 -27.2511 TIMING: 1538000 CPU: 3996.75, 0.00257254/step Wall: 3996.75, 0.00257254/step, 6.0469 hours remaining, 207.031250 MB of memory in use. ENERGY: 1538000 630.5493 1883.5356 1835.8722 109.8203 -212206.7088 17797.7351 0.0000 0.0000 34691.1178 -155258.0785 300.3237 -189949.1963 -155164.1049 300.0582 -177.6716 -143.2049 564258.8232 -1.4833 -1.5598 PRESSURE: 1539000 15.1324 100.637 65.9928 100.638 -82.7809 -80.3814 65.9927 -80.3809 30.0527 GPRESSURE: 1539000 -10.9923 36.0491 130.469 100.781 -50.1318 -154.8 68.2745 -57.067 128.891 PRESSAVG: 1539000 1.19637 19.6911 39.3313 19.6911 48.5028 14.8005 39.3312 14.8005 -44.6905 GPRESSAVG: 1539000 1.40847 19.9855 39.1066 19.667 48.3577 14.6612 39.208 14.5472 -44.6185 TIMING: 1539000 CPU: 3999.33, 0.00257652/step Wall: 3999.33, 0.00257652/step, 6.05553 hours remaining, 207.031250 MB of memory in use. ENERGY: 1539000 664.1400 1922.2808 1826.4468 114.9708 -212932.7640 18078.9482 0.0000 0.0000 34589.4243 -155736.5530 299.4433 -190325.9773 -155642.5786 299.7225 -12.5319 22.5891 562626.5359 1.6695 1.7159 PRESSURE: 1540000 -175.24 32.7126 52.6811 32.7127 -157.548 -75.2143 52.6813 -75.2158 -133.645 GPRESSURE: 1540000 -119.634 78.8368 60.5619 4.29448 -117.065 -127.744 86.8474 -72.0335 -142.722 PRESSAVG: 1540000 11.2649 -18.973 -20.4262 -18.973 6.03017 -14.2897 -20.4262 -14.2897 -9.4779 GPRESSAVG: 1540000 11.1645 -19.0373 -19.9812 -18.9608 6.10761 -14.0017 -20.4558 -14.7626 -9.32355 TIMING: 1540000 CPU: 4001.92, 0.00258592/step Wall: 4001.92, 0.00258592/step, 6.07691 hours remaining, 207.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540000 630.9628 1813.4780 1836.2341 96.9365 -212775.1204 18035.1138 0.0000 0.0000 34808.3789 -155554.0163 301.3388 -190362.3953 -155457.3205 299.2616 -155.4779 -126.4735 563431.8352 2.6057 2.6495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1540000 WRITING COORDINATES TO RESTART FILE AT STEP 1540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4006.02 LDB: ============== END OF LOAD BALANCING =============== 4006.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4006.02 LDB: ============= START OF LOAD BALANCING ============== 4006.27 LDB: Largest compute 5797 load 0.023847 is 20.0% of average load 0.119407 LDB: Average compute 0.001366 is 1.1% of average load 0.119407 LDB: TIME 4006.28 LOAD: AVG 0.119407 MAX 0.169857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.734 MB LDB: TIME 4006.28 LOAD: AVG 0.119407 MAX 0.169857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.938 MB LDB: TIME 4006.28 LOAD: AVG 0.119407 MAX 0.169857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4006.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 4006.28 Info: useSync: 0 useProxySync: 0 PRESSURE: 1541000 -23.8823 141.417 98.2164 141.418 -147.911 151.62 98.2152 151.621 57.538 GPRESSURE: 1541000 40.2302 146.414 18.4237 222.217 -115.45 102.574 66.7857 85.7298 59.4802 PRESSAVG: 1541000 23.0361 9.58606 -16.7344 9.58604 10.225 7.30842 -16.7344 7.30842 -30.3023 GPRESSAVG: 1541000 23.0213 9.79929 -17.0584 9.59636 10.3968 7.14178 -16.9004 8.15445 -30.596 TIMING: 1541000 CPU: 4004.59, 0.00267025/step Wall: 4004.59, 0.00267025/step, 6.27434 hours remaining, 205.398438 MB of memory in use. ENERGY: 1541000 617.3977 1912.3955 1829.5294 117.7606 -212989.1151 18173.4108 0.0000 0.0000 34648.0550 -155690.5661 299.9509 -190338.6211 -155596.9507 299.6613 -38.0851 -5.2467 563094.8116 0.9863 0.9407 PRESSURE: 1542000 -13.1447 89.9086 -93.1835 89.9101 97.6276 -90.3427 -93.184 -90.342 -100.644 GPRESSURE: 1542000 6.48964 50.3482 -136.348 123.619 128.638 79.0841 64.8471 -203.279 -39.0806 PRESSAVG: 1542000 0.622015 17.1964 4.75468 17.1964 -6.95805 -22.5674 4.75468 -22.5674 7.9946 GPRESSAVG: 1542000 0.726967 16.6677 5.11672 17.3485 -6.89225 -22.4582 4.86827 -22.7628 7.93241 TIMING: 1542000 CPU: 4007.16, 0.00257739/step Wall: 4007.16, 0.00257739/step, 6.05544 hours remaining, 205.542969 MB of memory in use. ENERGY: 1542000 593.0579 1913.6034 1806.3030 109.7721 -212918.2759 18108.5956 0.0000 0.0000 34709.1628 -155677.7811 300.4799 -190386.9440 -155586.5522 298.8882 -5.3870 32.0156 562125.5009 0.5529 0.5890 PRESSURE: 1543000 -152.891 99.019 43.4993 99.0191 -202.886 -42.989 43.4989 -42.9897 -102.626 GPRESSURE: 1543000 -154.479 113.551 61.8918 22.7181 -143.801 -40.4561 -9.10916 -68.4402 -65.1355 PRESSAVG: 1543000 15.4509 -20.3725 26.9334 -20.3725 1.8841 2.82721 26.9334 2.82716 4.40708 GPRESSAVG: 1543000 15.2365 -19.842 27.0025 -20.6454 2.00328 2.93157 26.9694 2.89422 4.72371 TIMING: 1543000 CPU: 4009.74, 0.00258042/step Wall: 4009.74, 0.00258042/step, 6.06183 hours remaining, 205.542969 MB of memory in use. ENERGY: 1543000 603.2195 1890.7481 1836.8392 114.2430 -212738.4387 17982.6244 0.0000 0.0000 34572.2513 -155738.5132 299.2946 -190310.7645 -155641.6977 299.1697 -152.8008 -121.1384 562708.7218 7.2474 7.3212 PRESSURE: 1544000 -44.0395 -69.0865 -130.627 -69.0869 156.69 -63.6252 -130.629 -63.6252 48.6814 GPRESSURE: 1544000 -13.9475 -175.374 -114.51 -84.6586 241.403 -78.0908 -201.922 -44.4929 27.033 PRESSAVG: 1544000 -0.0621218 -4.5672 -5.11612 -4.56718 8.66235 -12.1998 -5.11614 -12.1998 3.38136 GPRESSAVG: 1544000 -0.0854568 -5.05451 -4.96825 -4.89254 8.80066 -12.1613 -5.39691 -12.1579 3.41179 TIMING: 1544000 CPU: 4012.32, 0.00257842/step Wall: 4012.32, 0.00257842/step, 6.05642 hours remaining, 205.542969 MB of memory in use. ENERGY: 1544000 668.6010 1908.6358 1836.6374 102.2399 -212836.8311 18196.0393 0.0000 0.0000 34456.1325 -155668.5452 298.2894 -190124.6777 -155570.8421 299.3583 53.7773 84.8294 561968.2755 3.9939 4.0423 LDB: ============= START OF LOAD BALANCING ============== 4016.34 LDB: ============== END OF LOAD BALANCING =============== 4016.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4016.35 LDB: ============= START OF LOAD BALANCING ============== 4016.6 LDB: Largest compute 5796 load 0.024780 is 20.8% of average load 0.119400 LDB: Average compute 0.001373 is 1.1% of average load 0.119400 LDB: TIME 4016.61 LOAD: AVG 0.1194 MAX 0.170297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.68 MB LDB: TIME 4016.61 LOAD: AVG 0.1194 MAX 0.170297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.883 MB LDB: TIME 4016.61 LOAD: AVG 0.1194 MAX 0.170297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4016.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4016.61 PRESSURE: 1545000 -162.384 16.0182 88.353 16.0185 28.0946 34.6776 88.3539 34.6771 77.7754 GPRESSURE: 1545000 -127.888 76.5586 44.8658 63.8351 62.5456 -15.841 84.2727 35.2209 107.112 PRESSAVG: 1545000 -16.7764 -35.4919 -30.7019 -35.4919 -20.041 20.4171 -30.7018 20.417 50.5545 GPRESSAVG: 1545000 -16.464 -35.3827 -30.6299 -35.2381 -20.0031 20.6065 -30.2051 20.4489 50.5205 TIMING: 1545000 CPU: 4014.91, 0.00259108/step Wall: 4014.91, 0.00259108/step, 6.08544 hours remaining, 205.539062 MB of memory in use. ENERGY: 1545000 642.7680 1925.9452 1838.1140 110.3760 -212995.0114 18206.8489 0.0000 0.0000 34372.2854 -155898.6739 297.5635 -190270.9593 -155801.8517 298.8922 -18.8380 13.9234 561835.6820 4.5790 4.6845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1545000 WRITING COORDINATES TO RESTART FILE AT STEP 1545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1546000 123.521 -33.0229 -113.653 -33.022 -207.953 -41.0557 -113.653 -41.054 47.0623 GPRESSURE: 1546000 179.337 -21.2337 -126.563 -66.3364 -197.116 -80.1385 -88.8053 -65.8052 83.8479 PRESSAVG: 1546000 61.5519 6.50242 8.55923 6.50244 -29.137 -9.90064 8.55927 -9.90063 -34.1245 GPRESSAVG: 1546000 61.4743 6.89282 8.42719 6.189 -28.9647 -10.025 8.56899 -9.97418 -34.2802 TIMING: 1546000 CPU: 4017.52, 0.00260673/step Wall: 4017.52, 0.00260673/step, 6.12148 hours remaining, 205.667969 MB of memory in use. ENERGY: 1546000 631.0470 1903.3785 1838.8324 120.7991 -212889.1594 18109.2544 0.0000 0.0000 34363.5117 -155922.3364 297.4876 -190285.8481 -155830.0320 298.5530 -12.4567 22.0228 561623.0317 -0.5699 -0.5902 PRESSURE: 1547000 -125.653 -114.697 186.094 -114.695 -124.735 -26.8351 186.096 -26.8361 70.1073 GPRESSURE: 1547000 -102.074 -110.72 158.147 -85.8365 -100.938 -109.405 154.46 -12.8465 112.273 PRESSAVG: 1547000 20.5799 6.66283 16.9651 6.66287 -8.42898 -0.265526 16.9651 -0.265496 -25.5622 GPRESSAVG: 1547000 20.7691 6.0479 16.5622 7.15009 -8.46742 -0.42911 16.844 0.0158191 -25.6334 TIMING: 1547000 CPU: 4020.09, 0.00257384/step Wall: 4020.09, 0.00257384/step, 6.04353 hours remaining, 205.667969 MB of memory in use. ENERGY: 1547000 627.8846 1876.4520 1834.3973 113.6561 -212843.6920 18032.1959 0.0000 0.0000 34627.5694 -155731.5368 299.7735 -190359.1061 -155638.8880 298.9975 -60.0936 -30.2463 562895.8220 -4.4704 -4.4439 PRESSURE: 1548000 -9.5951 88.949 28.1688 88.9489 -100.268 50.9176 28.169 50.9173 -512.477 GPRESSURE: 1548000 61.8086 24.3495 38.766 115.962 -82.6585 16.1853 -38.7187 81.0086 -496.193 PRESSAVG: 1548000 17.0808 -0.615546 11.3764 -0.615597 -12.0534 -3.66026 11.3764 -3.66025 -19.171 GPRESSAVG: 1548000 16.9131 -0.328648 11.2634 -0.679674 -12.1146 -3.60899 11.721 -3.88631 -18.9827 TIMING: 1548000 CPU: 4022.67, 0.00257754/step Wall: 4022.67, 0.00257754/step, 6.05149 hours remaining, 205.667969 MB of memory in use. ENERGY: 1548000 644.9714 1851.8160 1817.2450 114.6807 -213230.5832 18026.3974 0.0000 0.0000 34521.5467 -156253.9261 298.8557 -190775.4728 -156151.9906 298.8178 -207.4465 -172.3476 561094.4812 -4.7145 -4.7281 LDB: ============= START OF LOAD BALANCING ============== 4026.7 LDB: ============== END OF LOAD BALANCING =============== 4026.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4026.7 LDB: ============= START OF LOAD BALANCING ============== 4026.96 LDB: Largest compute 5796 load 0.025102 is 21.0% of average load 0.119454 LDB: Average compute 0.001373 is 1.1% of average load 0.119454 LDB: TIME 4026.96 LOAD: AVG 0.119454 MAX 0.171806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.531 MB LDB: TIME 4026.96 LOAD: AVG 0.119454 MAX 0.171806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.531 MB LDB: TIME 4026.96 LOAD: AVG 0.119454 MAX 0.171806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4026.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4026.97 PRESSURE: 1549000 97.1521 2.07542 -142.001 2.07516 -28.4494 95.7893 -142.001 95.7898 29.0969 GPRESSURE: 1549000 112.276 1.06543 -150.201 2.98341 41.9308 125.469 -190.011 49.2785 53.6883 PRESSAVG: 1549000 15.1412 2.35113 -3.18979 2.35114 16.7646 -1.81612 -3.18979 -1.81609 -10.4202 GPRESSAVG: 1549000 15.3869 2.41927 -3.1332 2.28236 16.4768 -1.33222 -2.99991 -2.15511 -10.4095 TIMING: 1549000 CPU: 4025.28, 0.00260494/step Wall: 4025.28, 0.00260494/step, 6.1151 hours remaining, 204.500000 MB of memory in use. ENERGY: 1549000 611.6766 1822.0965 1837.9186 110.8069 -212756.9906 18080.2787 0.0000 0.0000 34502.1305 -155792.0827 298.6876 -190294.2132 -155697.2614 298.6207 32.5999 69.2983 561195.9239 7.1619 7.1514 PRESSURE: 1550000 -110.042 21.0694 22.9931 21.0684 -122.456 -103.138 22.9922 -103.137 -265.392 GPRESSURE: 1550000 -66.6049 65.2342 23.7432 -44.1193 -63.8664 -121.977 60.6188 -51.9902 -255.268 PRESSAVG: 1550000 48.1057 10.4701 -0.155763 10.4701 -16.493 18.0773 -0.155711 18.0772 -32.9014 GPRESSAVG: 1550000 47.7756 10.022 0.0872519 10.5486 -16.3363 17.8925 0.107974 18.2241 -32.9539 TIMING: 1550000 CPU: 4027.86, 0.00258178/step Wall: 4027.86, 0.00258178/step, 6.06002 hours remaining, 204.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550000 650.1664 1824.6262 1838.3781 95.0836 -212495.4881 17953.2371 0.0000 0.0000 34516.2551 -155617.7416 298.8099 -190133.9967 -155516.8549 298.5540 -165.9633 -128.5798 563072.1071 -0.4295 -0.5049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1550000 WRITING COORDINATES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1551000 89.3382 -195.242 -11.6829 -195.242 -41.8653 53.2562 -11.6835 53.255 49.451 GPRESSURE: 1551000 100.748 -117.941 7.26781 -227.611 22.8052 6.36231 -85.4216 48.2212 77.454 PRESSAVG: 1551000 26.3212 -20.0419 5.91655 -20.0419 -43.8938 -21.235 5.9165 -21.235 18.6943 GPRESSAVG: 1551000 26.1242 -19.9335 5.65114 -20.1617 -43.9523 -21.4158 5.63856 -21.1888 18.9571 TIMING: 1551000 CPU: 4030.45, 0.00259245/step Wall: 4030.45, 0.00259245/step, 6.08434 hours remaining, 204.625000 MB of memory in use. ENERGY: 1551000 632.5754 1863.5629 1842.1009 99.9888 -212654.5555 18073.5049 0.0000 0.0000 34443.7244 -155699.0982 298.1820 -190142.8226 -155607.0322 299.2041 32.3080 67.0024 561757.2676 0.3739 0.3763 PRESSURE: 1552000 -28.795 24.3986 -18.8874 24.3976 -249.672 -113.649 -18.8883 -113.648 118.44 GPRESSURE: 1552000 -13.8608 80.0683 -35.0436 100.087 -206.37 -19.9052 30.0182 -159.256 171.364 PRESSAVG: 1552000 20.2694 13.5575 0.865564 13.5575 -15.1304 0.402881 0.865565 0.402895 -2.09564 GPRESSAVG: 1552000 20.514 13.8745 1.2712 14.0198 -15.2506 0.257572 0.852723 0.638394 -2.29058 TIMING: 1552000 CPU: 4033.02, 0.00257181/step Wall: 4033.02, 0.00257181/step, 6.03518 hours remaining, 204.625000 MB of memory in use. ENERGY: 1552000 632.7068 1837.9388 1845.3695 123.1355 -212607.6306 17962.1039 0.0000 0.0000 34341.8232 -155864.5530 297.2998 -190206.3761 -155769.3744 299.3704 -53.3422 -16.2889 562901.6855 1.0145 0.9910 LDB: ============= START OF LOAD BALANCING ============== 4037.05 LDB: ============== END OF LOAD BALANCING =============== 4037.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4037.05 LDB: ============= START OF LOAD BALANCING ============== 4037.31 LDB: Largest compute 5796 load 0.025295 is 21.2% of average load 0.119453 LDB: Average compute 0.001370 is 1.1% of average load 0.119453 LDB: TIME 4037.31 LOAD: AVG 0.119453 MAX 0.175091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.465 MB LDB: TIME 4037.31 LOAD: AVG 0.119453 MAX 0.175091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.539 MB LDB: TIME 4037.31 LOAD: AVG 0.119453 MAX 0.175091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.539 MB LDB: ============== END OF LOAD BALANCING =============== 4037.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4037.32 PRESSURE: 1553000 -260.754 11.2837 22.8452 11.283 -58.6786 21.9373 22.8458 21.9385 -162.905 GPRESSURE: 1553000 -192.23 48.8456 59.3349 44.7697 -36.3874 57.0653 -14.2459 -24.6725 -149.52 PRESSAVG: 1553000 24.3988 -12.9105 -8.27169 -12.9105 -29.3309 13.149 -8.2717 13.149 34.3673 GPRESSAVG: 1553000 24.4661 -12.8782 -8.66559 -13.805 -29.4217 12.8877 -8.49109 12.9906 34.3249 TIMING: 1553000 CPU: 4035.61, 0.00258671/step Wall: 4035.61, 0.00258671/step, 6.06943 hours remaining, 204.894531 MB of memory in use. ENERGY: 1553000 629.2396 1916.9586 1855.7561 108.3225 -212635.5378 18024.0379 0.0000 0.0000 34472.0339 -155629.1892 298.4270 -190101.2230 -155529.8477 298.8355 -160.7793 -126.0457 563486.4189 9.8117 9.7898 PRESSURE: 1554000 -87.9779 -13.9772 -104.998 -13.9769 6.35439 92.9997 -104.998 92.9996 -397.138 GPRESSURE: 1554000 -68.4488 -18.3453 -202.405 -77.4729 11.9441 -60.4273 -100.727 114.607 -327.659 PRESSAVG: 1554000 -17.3337 14.7519 23.349 14.7519 -9.26488 -29.6477 23.349 -29.6477 20.8746 GPRESSAVG: 1554000 -17.2138 14.7301 23.515 15.0927 -9.4501 -29.6041 23.4297 -30.0521 20.7787 TIMING: 1554000 CPU: 4038.19, 0.00257817/step Wall: 4038.19, 0.00257817/step, 6.04868 hours remaining, 204.894531 MB of memory in use. ENERGY: 1554000 668.2344 1835.4060 1840.0123 103.3405 -212926.0361 17969.6227 0.0000 0.0000 34671.0813 -155838.3387 300.1502 -190509.4200 -155735.1027 298.9239 -159.5872 -128.0547 562249.8650 -1.9080 -1.9617 PRESSURE: 1555000 -203.779 -72.0115 -95.3482 -72.0116 23.9279 -3.84208 -95.3478 -3.84328 -257.296 GPRESSURE: 1555000 -145.99 -57.5943 -165.924 -61.9454 75.4758 -30.1636 -49.9293 78.5046 -253.17 PRESSAVG: 1555000 -19.2006 2.74876 -3.77278 2.74874 -7.14561 -20.776 -3.7728 -20.776 33.4786 GPRESSAVG: 1555000 -19.3229 2.68129 -4.00795 3.2637 -7.096 -20.3754 -3.4573 -20.5752 33.6228 TIMING: 1555000 CPU: 4040.76, 0.00257098/step Wall: 4040.76, 0.00257098/step, 6.03109 hours remaining, 204.894531 MB of memory in use. ENERGY: 1555000 628.5066 1932.3686 1840.4908 102.6368 -213064.3228 18099.1715 0.0000 0.0000 34555.0840 -155906.0645 299.1460 -190461.1485 -155815.8121 299.2178 -145.7158 -107.8948 562505.8131 2.3775 2.4013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1555000 WRITING COORDINATES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1556000 -6.94586 -6.48939 149.461 -6.49006 -95.0155 6.71811 149.461 6.71832 203.662 GPRESSURE: 1556000 -5.01539 -65.9312 192.732 36.3006 -26.2507 -121.248 88.487 81.8988 224.611 PRESSAVG: 1556000 -0.61319 -24.6468 25.0496 -24.6467 -10.4207 -29.6989 25.0497 -29.6989 17.4814 GPRESSAVG: 1556000 -1.00296 -24.9622 25.2021 -24.8106 -10.2475 -29.8025 25.1268 -29.996 17.6313 TIMING: 1556000 CPU: 4043.4, 0.00264725/step Wall: 4043.4, 0.00264725/step, 6.20927 hours remaining, 204.894531 MB of memory in use. ENERGY: 1556000 648.5055 1830.2312 1825.4997 115.6701 -213171.6330 18338.4258 0.0000 0.0000 34647.7587 -155765.5420 299.9483 -190413.3007 -155680.1877 299.4217 33.9002 64.4483 561391.1571 2.1492 2.1270 LDB: ============= START OF LOAD BALANCING ============== 4047.43 LDB: ============== END OF LOAD BALANCING =============== 4047.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4047.43 LDB: ============= START OF LOAD BALANCING ============== 4047.68 LDB: Largest compute 5785 load 0.023148 is 19.4% of average load 0.119466 LDB: Average compute 0.001363 is 1.1% of average load 0.119466 LDB: TIME 4047.69 LOAD: AVG 0.119466 MAX 0.171298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.762 MB LDB: TIME 4047.69 LOAD: AVG 0.119466 MAX 0.171298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.871 MB LDB: TIME 4047.69 LOAD: AVG 0.119466 MAX 0.171298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.871 MB LDB: ============== END OF LOAD BALANCING =============== 4047.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4047.69 PRESSURE: 1557000 -110.622 -101.841 81.2494 -101.841 -138.267 -26.4627 81.2496 -26.4636 -383.608 GPRESSURE: 1557000 -90.9071 -200.412 -57.8899 -128.94 -124.82 26.1266 123.699 -13.035 -318.816 PRESSAVG: 1557000 4.03602 -2.455 21.7343 -2.45501 10.2937 4.80595 21.7343 4.80597 7.16414 GPRESSAVG: 1557000 4.31375 -2.44567 21.9518 -2.5616 10.2832 4.39452 21.4565 4.81548 7.08789 TIMING: 1557000 CPU: 4045.98, 0.00257798/step Wall: 4045.98, 0.00257798/step, 6.04607 hours remaining, 206.687500 MB of memory in use. ENERGY: 1557000 631.4913 1871.1026 1837.4437 113.5761 -212916.4321 17988.9275 0.0000 0.0000 34352.5677 -156121.3231 297.3928 -190473.8908 -156024.2643 298.6265 -210.8325 -178.1809 563326.1964 7.1646 7.2283 PRESSURE: 1558000 94.0201 -91.6337 -9.3136 -91.6349 -85.7953 123.11 -9.31379 123.109 -160.786 GPRESSURE: 1558000 75.9603 -98.5442 -70.0519 -25.8012 -11.1456 235.708 7.81633 77.5887 -126.666 PRESSAVG: 1558000 -14.1605 -11.4305 -18.2307 -11.4305 -11.0115 16.0803 -18.2307 16.0803 10.6331 GPRESSAVG: 1558000 -14.2231 -11.2614 -18.2835 -11.3312 -11.2301 16.6233 -18.1066 16.2427 10.8868 TIMING: 1558000 CPU: 4048.55, 0.00256977/step Wall: 4048.55, 0.00256977/step, 6.02612 hours remaining, 206.890625 MB of memory in use. ENERGY: 1558000 644.5133 1859.3857 1851.8372 107.0856 -213145.6336 18337.8831 0.0000 0.0000 34396.1839 -155948.7449 297.7704 -190344.9288 -155860.9634 298.4532 -50.8536 -20.6172 563910.2776 -4.8463 -4.8555 PRESSURE: 1559000 -52.5537 -9.03327 -6.76893 -9.03244 -325.629 2.87041 -6.76945 2.87117 -3.3905 GPRESSURE: 1559000 12.5311 17.4526 67.4611 -16.2978 -309.413 -38.1071 40.1736 94.6468 9.05105 PRESSAVG: 1559000 -7.05506 8.64922 11.1658 8.64925 10.2417 -18.4887 11.1658 -18.4887 10.9821 GPRESSAVG: 1559000 -6.94035 8.58775 11.2433 8.65591 10.365 -18.8168 11.3391 -18.6751 10.6416 TIMING: 1559000 CPU: 4051.13, 0.00257997/step Wall: 4051.13, 0.00257997/step, 6.0493 hours remaining, 206.890625 MB of memory in use. ENERGY: 1559000 657.9712 1842.9786 1822.0411 99.2063 -212835.2075 18005.5795 0.0000 0.0000 34459.6613 -155947.7695 298.3199 -190407.4309 -155848.7811 298.4517 -127.1910 -95.9435 563378.7891 4.7229 4.6888 PRESSURE: 1560000 -66.5641 -105.327 -118.14 -105.327 -40.2539 70.3427 -118.14 70.3435 204.807 GPRESSURE: 1560000 -5.7737 -179.455 -191.402 -132.301 0.860659 30.4812 -91.9799 95.1799 198.824 PRESSAVG: 1560000 -0.025352 13.8125 -2.41562 13.8126 8.76858 -13.6403 -2.41563 -13.6404 9.91534 GPRESSAVG: 1560000 -0.00204101 13.6292 -3.2149 13.7263 8.77079 -13.7634 -2.10775 -13.6461 9.778 TIMING: 1560000 CPU: 4053.71, 0.00257431/step Wall: 4053.71, 0.00257431/step, 6.03533 hours remaining, 206.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560000 609.8619 1799.7383 1817.6417 98.2837 -213119.2526 18311.0202 0.0000 0.0000 34432.8314 -156049.8754 298.0877 -190482.7068 -155947.9743 298.3926 32.6630 64.6371 560790.4819 6.2195 6.1823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1560000 WRITING COORDINATES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4057.79 LDB: ============== END OF LOAD BALANCING =============== 4057.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4057.79 LDB: ============= START OF LOAD BALANCING ============== 4058.05 LDB: Largest compute 5785 load 0.024671 is 20.7% of average load 0.119457 LDB: Average compute 0.001366 is 1.1% of average load 0.119457 LDB: TIME 4058.05 LOAD: AVG 0.119457 MAX 0.174066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.348 MB LDB: TIME 4058.05 LOAD: AVG 0.119457 MAX 0.174066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.348 MB LDB: TIME 4058.05 LOAD: AVG 0.119457 MAX 0.174066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.348 MB LDB: ============== END OF LOAD BALANCING =============== 4058.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4058.06 PRESSURE: 1561000 -82.0942 8.45836 73.9694 8.45999 49.9992 -30.9319 73.97 -30.9321 84.0184 GPRESSURE: 1561000 -1.89828 27.0499 -9.5831 36.4514 62.9017 39.199 65.0753 -63.3793 101.145 PRESSAVG: 1561000 -10.5514 -9.2892 -1.3235 -9.2892 31.2647 -10.2785 -1.3235 -10.2786 -4.26294 GPRESSAVG: 1561000 -10.8052 -8.90627 -1.21474 -9.46316 31.1948 -10.4042 -1.54661 -10.0177 -3.94448 TIMING: 1561000 CPU: 4056.36, 0.00265377/step Wall: 4056.36, 0.00265377/step, 6.22089 hours remaining, 204.546875 MB of memory in use. ENERGY: 1561000 613.6921 1903.8481 1835.6958 98.6188 -213365.6440 18371.3029 0.0000 0.0000 34593.8797 -155948.6066 299.4819 -190542.4863 -155848.5050 298.5254 17.3078 54.0494 563415.1702 5.4835 5.4817 PRESSURE: 1562000 86.6333 44.4529 -151.226 44.4522 -32.841 43.6407 -151.227 43.6403 -25.6052 GPRESSURE: 1562000 101.245 -52.4899 -95.7282 192.812 -17.8288 77.7618 -144.498 23.761 56.5292 PRESSAVG: 1562000 2.43456 -0.756379 3.99473 -0.75638 30.1809 2.96571 3.99478 2.96572 -24.7703 GPRESSAVG: 1562000 2.47074 -0.883319 4.19657 -0.99129 30.3238 3.09046 4.07185 2.98502 -24.8347 TIMING: 1562000 CPU: 4058.94, 0.00258104/step Wall: 4058.94, 0.00258104/step, 6.04968 hours remaining, 204.546875 MB of memory in use. ENERGY: 1562000 668.6188 1907.7037 1836.5657 102.4961 -213052.5788 18343.9961 0.0000 0.0000 34495.5619 -155697.6364 298.6307 -190193.1983 -155606.5554 299.2801 9.3957 46.6485 563180.5233 2.6151 2.6533 PRESSURE: 1563000 26.6096 20.3306 1.94272 20.3302 -376.595 131.998 1.94144 132.001 26.2478 GPRESSURE: 1563000 91.9395 61.4738 35.5634 22.012 -321.112 95.8554 -65.2666 157.324 21.5983 PRESSAVG: 1563000 3.7714 9.38409 -8.97309 9.38411 -15.4785 12.6711 -8.9731 12.6712 18.7538 GPRESSAVG: 1563000 3.95258 9.28184 -8.97279 9.58612 -15.7557 12.6914 -9.06318 12.6715 18.7522 TIMING: 1563000 CPU: 4061.52, 0.00257583/step Wall: 4061.52, 0.00257583/step, 6.03674 hours remaining, 204.546875 MB of memory in use. ENERGY: 1563000 636.0455 1922.3369 1839.0102 93.9398 -212853.1823 18087.7740 0.0000 0.0000 34466.5321 -155807.5438 298.3794 -190274.0759 -155715.5604 299.1630 -107.9127 -69.1915 562884.4643 2.3489 2.3163 PRESSURE: 1564000 -42.2745 37.8248 -18.0142 37.8252 0.806803 111.538 -18.015 111.539 -118.663 GPRESSURE: 1564000 31.249 74.397 9.93168 -32.0381 41.5563 75.4756 -45.8097 54.756 -136.543 PRESSAVG: 1564000 17.9438 14.0007 14.4363 14.0007 5.72761 -9.37927 14.4363 -9.37932 -31.2592 GPRESSAVG: 1564000 17.7604 13.8153 13.8744 14.0406 5.83761 -9.52515 14.7537 -9.31478 -31.3944 TIMING: 1564000 CPU: 4064.09, 0.00257453/step Wall: 4064.09, 0.00257453/step, 6.03297 hours remaining, 204.546875 MB of memory in use. ENERGY: 1564000 656.2004 1873.8336 1840.0236 110.5532 -213063.1477 18318.5489 0.0000 0.0000 34491.4238 -155772.5643 298.5949 -190263.9880 -155684.4596 299.1345 -53.3769 -21.2458 562749.6513 -2.5293 -2.5988 LDB: ============= START OF LOAD BALANCING ============== 4068.12 LDB: ============== END OF LOAD BALANCING =============== 4068.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4068.12 LDB: ============= START OF LOAD BALANCING ============== 4068.38 LDB: Largest compute 5797 load 0.023395 is 19.6% of average load 0.119485 LDB: Average compute 0.001366 is 1.1% of average load 0.119485 LDB: TIME 4068.38 LOAD: AVG 0.119485 MAX 0.171244 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 4068.38 LOAD: AVG 0.119485 MAX 0.171244 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.977 MB LDB: TIME 4068.38 LOAD: AVG 0.119485 MAX 0.171244 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4068.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4068.39 PRESSURE: 1565000 -146.359 -83.6184 175.411 -83.6167 14.4036 -108.242 175.411 -108.244 -47.9979 GPRESSURE: 1565000 -109.578 -86.7922 121.18 -40.2258 53.059 -65.6374 106.791 -183.714 -23.071 PRESSAVG: 1565000 15.7855 -8.10856 -5.82939 -8.10854 -30.5827 -0.683863 -5.82937 -0.683882 4.77918 GPRESSAVG: 1565000 15.5383 -7.77428 -5.65437 -8.3703 -30.6683 -0.538103 -5.7107 -0.749622 4.84118 TIMING: 1565000 CPU: 4066.68, 0.00259132/step Wall: 4066.68, 0.00259132/step, 6.07161 hours remaining, 204.769531 MB of memory in use. ENERGY: 1565000 641.4335 1894.4860 1821.8231 89.1068 -213175.8428 18189.6192 0.0000 0.0000 34668.1527 -155871.2215 300.1249 -190539.3742 -155780.8530 299.0757 -59.9846 -26.5300 563716.9567 -3.3394 -3.4296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1565000 WRITING COORDINATES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1566000 -31.7402 91.4911 47.8684 91.4902 -350.387 60.4161 47.8685 60.4183 -38.7587 GPRESSURE: 1566000 -2.64723 98.6082 26.6562 28.6413 -211.365 85.1368 68.2786 59.5204 -101.665 PRESSAVG: 1566000 4.49511 1.59668 -15.9335 1.5967 -15.3594 3.23737 -15.9335 3.23743 13.9707 GPRESSAVG: 1566000 4.82934 1.33292 -15.4104 1.86261 -15.7416 3.61191 -16.4234 3.29403 13.9394 TIMING: 1566000 CPU: 4069.42, 0.00274129/step Wall: 4069.42, 0.00274129/step, 6.42223 hours remaining, 204.972656 MB of memory in use. ENERGY: 1566000 649.7810 1914.7352 1824.9219 111.6120 -212890.9889 18000.6408 0.0000 0.0000 34540.8340 -155848.4640 299.0227 -190389.2981 -155756.5023 298.7372 -140.2954 -105.2255 563037.0019 1.0355 1.0090 PRESSURE: 1567000 -47.8194 98.6688 14.1624 98.6687 -35.9409 -26.2156 14.1624 -26.2167 -14.8445 GPRESSURE: 1567000 20.5768 112.399 -38.0046 85.8429 -55.7883 22.5943 24.1601 -99.1902 35.3152 PRESSAVG: 1567000 19.627 10.5002 -23.0629 10.5002 9.07991 28.6245 -23.0629 28.6245 -5.67005 GPRESSAVG: 1567000 19.488 10.5613 -23.3248 10.3304 9.38856 28.5449 -22.8911 28.5985 -5.64311 TIMING: 1567000 CPU: 4072.01, 0.00258189/step Wall: 4072.01, 0.00258189/step, 6.04808 hours remaining, 204.972656 MB of memory in use. ENERGY: 1567000 661.1290 1909.9514 1841.0286 104.5291 -212928.4844 18187.9816 0.0000 0.0000 34467.6464 -155756.2183 298.3891 -190223.8647 -155657.6232 299.0338 -32.8683 0.0346 561428.1563 7.6790 7.7445 PRESSURE: 1568000 -29.1772 -187.423 80.8884 -187.424 -152.949 49.4607 80.8888 49.4588 -81.9563 GPRESSURE: 1568000 -11.8571 -179.659 98.8261 -146.91 -106.404 -62.7821 108.198 128.373 -51.7395 PRESSAVG: 1568000 11.4424 34.2247 0.474591 34.2247 -5.58203 1.17968 0.474577 1.17965 -24.8603 GPRESSAVG: 1568000 11.3463 34.2233 -0.305522 34.1503 -5.70849 1.33359 0.636249 1.28522 -24.6672 TIMING: 1568000 CPU: 4074.58, 0.00257378/step Wall: 4074.58, 0.00257378/step, 6.02836 hours remaining, 204.972656 MB of memory in use. ENERGY: 1568000 591.7050 1939.4121 1834.7888 111.9909 -212727.5607 17950.3910 0.0000 0.0000 34701.4272 -155597.8458 300.4129 -190299.2730 -155500.9569 299.0271 -88.0275 -56.6669 562374.1532 -6.3333 -6.3431 LDB: ============= START OF LOAD BALANCING ============== 4078.6 LDB: ============== END OF LOAD BALANCING =============== 4078.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4078.6 LDB: ============= START OF LOAD BALANCING ============== 4078.86 LDB: Largest compute 5796 load 0.023245 is 19.5% of average load 0.119401 LDB: Average compute 0.001365 is 1.1% of average load 0.119401 LDB: TIME 4078.87 LOAD: AVG 0.119401 MAX 0.172025 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 4078.87 LOAD: AVG 0.119401 MAX 0.172025 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: TIME 4078.87 LOAD: AVG 0.119401 MAX 0.172025 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: ============== END OF LOAD BALANCING =============== 4078.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4078.87 PRESSURE: 1569000 10.7508 -25.3896 -30.1522 -25.3896 -260.045 187.47 -30.1523 187.472 79.3419 GPRESSURE: 1569000 65.8022 -89.8633 -7.34821 -23.4193 -235.406 216.036 -83.3892 123.908 107.408 PRESSAVG: 1569000 6.01101 15.9512 -23.9268 15.9512 -34.0147 16.4393 -23.9267 16.4393 37.259 GPRESSAVG: 1569000 5.99394 15.6463 -23.4759 15.9084 -33.9153 15.7645 -24.1647 16.7313 37.1991 TIMING: 1569000 CPU: 4077.19, 0.00260488/step Wall: 4077.19, 0.00260488/step, 6.10048 hours remaining, 205.800781 MB of memory in use. ENERGY: 1569000 645.2112 1843.1885 1834.8632 107.7613 -212299.0049 17822.4615 0.0000 0.0000 34744.9608 -155300.5583 300.7898 -190045.5191 -155203.6602 299.9253 -56.6508 -20.7319 561551.5476 3.0851 3.0926 PRESSURE: 1570000 146.586 113.947 24.3179 113.947 115.911 -70.2967 24.3194 -70.2976 28.1294 GPRESSURE: 1570000 169.891 70.04 8.83928 72.2871 197.025 -61.5175 58.0256 -54.0969 22.0817 PRESSAVG: 1570000 -8.2148 16.4114 28.9034 16.4114 2.6268 5.95566 28.9034 5.95564 -0.921894 GPRESSAVG: 1570000 -8.13348 16.1264 28.8592 16.3214 2.70474 6.31805 29.1731 5.94301 -0.981144 TIMING: 1570000 CPU: 4079.77, 0.00258193/step Wall: 4079.77, 0.00258193/step, 6.04601 hours remaining, 205.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570000 611.3010 1909.1422 1842.3549 108.9020 -212850.2257 18298.1643 0.0000 0.0000 34724.2595 -155356.1018 300.6106 -190080.3613 -155267.2256 300.7848 96.8755 129.6661 562406.2431 -2.1700 -2.1366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1570000 WRITING COORDINATES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1571000 -46.5544 125.404 -65.0011 125.404 102.374 11.28 -65.0015 11.2786 275.166 GPRESSURE: 1571000 -0.00733394 138.571 -72.1482 119.278 75.0268 0.717628 -82.0773 -38.0896 351.118 PRESSAVG: 1571000 7.60461 -9.741 20.4563 -9.74099 -33.3714 5.78126 20.4563 5.78128 26.5375 GPRESSAVG: 1571000 7.36036 -9.55975 20.1153 -9.75311 -33.4977 6.04681 20.4617 5.80159 27.0401 TIMING: 1571000 CPU: 4082.42, 0.00265393/step Wall: 4082.42, 0.00265393/step, 6.21389 hours remaining, 205.800781 MB of memory in use. ENERGY: 1571000 651.3867 1921.0311 1825.0251 104.1809 -213099.6824 18455.5154 0.0000 0.0000 34614.4030 -155528.1403 299.6595 -190142.5433 -155438.3394 299.5952 110.3286 142.0459 563044.6354 0.2569 0.3009 PRESSURE: 1572000 -276.631 114.219 26.9293 114.22 14.7927 1.61018 26.9304 1.60926 -197.455 GPRESSURE: 1572000 -219.598 138.571 9.30154 72.8944 18.7648 19.0055 40.658 29.1058 -163.507 PRESSAVG: 1572000 -4.83232 3.83102 -7.39025 3.83101 11.6822 3.06293 -7.3902 3.06291 -5.90059 GPRESSAVG: 1572000 -4.54714 3.94663 -6.8924 3.73733 11.8385 2.53539 -7.48605 3.5643 -6.23081 TIMING: 1572000 CPU: 4084.99, 0.00257349/step Wall: 4084.99, 0.00257349/step, 6.02483 hours remaining, 205.800781 MB of memory in use. ENERGY: 1572000 633.0974 1878.0846 1821.4551 118.4626 -212566.6962 17947.1880 0.0000 0.0000 34601.8690 -155566.5394 299.5510 -190168.4085 -155469.8720 299.8771 -153.0977 -121.4468 561560.0021 0.3164 0.3535 LDB: ============= START OF LOAD BALANCING ============== 4089.02 LDB: ============== END OF LOAD BALANCING =============== 4089.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4089.02 LDB: ============= START OF LOAD BALANCING ============== 4089.27 LDB: Largest compute 5797 load 0.023108 is 19.3% of average load 0.119581 LDB: Average compute 0.001364 is 1.1% of average load 0.119581 LDB: TIME 4089.28 LOAD: AVG 0.119581 MAX 0.172857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 4089.28 LOAD: AVG 0.119581 MAX 0.172857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: TIME 4089.28 LOAD: AVG 0.119581 MAX 0.172857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: ============== END OF LOAD BALANCING =============== 4089.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4089.28 PRESSURE: 1573000 -100.06 -3.07408 29.5425 -3.07447 -230.968 126.202 29.543 126.203 -10.0273 GPRESSURE: 1573000 -7.07364 3.24687 -11.6794 -18.7648 -210.612 77.3637 48.228 215 -19.2187 PRESSAVG: 1573000 13.3022 -2.87805 -45.657 -2.87805 2.06668 10.6122 -45.657 10.6122 -6.01796 GPRESSAVG: 1573000 13.4492 -3.17481 -46.1127 -2.6551 2.03535 10.7988 -44.9552 10.2122 -6.08244 TIMING: 1573000 CPU: 4087.58, 0.00258319/step Wall: 4087.58, 0.00258319/step, 6.04682 hours remaining, 203.746094 MB of memory in use. ENERGY: 1573000 654.7495 1864.0403 1819.6247 107.9558 -212733.7587 17924.7424 0.0000 0.0000 34705.5114 -155657.1345 300.4483 -190362.6460 -155556.6321 299.5362 -113.6851 -78.9681 563009.2892 3.1170 3.1340 PRESSURE: 1574000 -17.9879 86.5583 -99.0119 86.5592 -26.4833 58.5433 -99.0117 58.546 16.2696 GPRESSURE: 1574000 -4.90962 31.2062 -166.094 141.4 14.8871 17.3639 -58.5072 73.6947 71.9503 PRESSAVG: 1574000 5.61061 -12.5939 -14.2332 -12.5939 -28.4494 -5.12592 -14.2333 -5.12591 25.1335 GPRESSAVG: 1574000 5.42274 -12.5844 -14.2167 -12.6571 -28.2663 -5.10401 -14.2649 -4.84748 25.3013 TIMING: 1574000 CPU: 4090.14, 0.00256701/step Wall: 4090.14, 0.00256701/step, 6.00822 hours remaining, 203.746094 MB of memory in use. ENERGY: 1574000 588.5741 1901.2397 1820.7884 109.6163 -212830.4728 18139.8782 0.0000 0.0000 34635.5836 -155634.7925 299.8429 -190270.3761 -155537.1825 299.2828 -9.4005 27.3093 562227.9231 0.7649 0.8192 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1575000 WRITING COORDINATES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1575000 -79.223 43.7133 0.432897 43.7144 -46.1161 -9.87599 0.432323 -9.87574 -33.767 GPRESSURE: 1575000 -25.0461 22.336 -69.6509 16.7532 -29.4367 7.28387 15.5745 3.38376 -0.390243 PRESSAVG: 1575000 11.9178 16.3747 8.35428 16.3747 -3.09204 40.2196 8.35429 40.2196 -18.0625 GPRESSAVG: 1575000 11.9793 15.6754 8.4398 16.8118 -2.80941 40.2626 7.94279 40.0887 -18.2537 TIMING: 1575000 CPU: 4092.75, 0.00260491/step Wall: 4092.75, 0.00260491/step, 6.09622 hours remaining, 203.746094 MB of memory in use. ENERGY: 1575000 628.2015 1840.8824 1843.1488 110.0782 -213064.3195 18173.3195 0.0000 0.0000 34679.9438 -155788.7454 300.2269 -190468.6892 -155697.1275 298.6349 -53.0353 -18.2910 562886.5525 -3.0789 -3.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1575000 WRITING VELOCITIES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1576000 158.844 33.7842 92.0285 33.7846 18.8504 28.8116 92.0286 28.8136 -9.67368 GPRESSURE: 1576000 191.293 35.7509 39.1446 114.457 14.7729 -33.9408 119.164 11.7178 72.7535 PRESSAVG: 1576000 1.12442 26.3606 -5.30633 26.3606 -1.16622 19.4247 -5.3063 19.4247 -15.2871 GPRESSAVG: 1576000 1.22887 26.6976 -5.11956 26.3147 -1.54742 19.0072 -5.23823 19.2751 -15.202 TIMING: 1576000 CPU: 4095.34, 0.00258732/step Wall: 4095.34, 0.00258732/step, 6.05433 hours remaining, 203.746094 MB of memory in use. ENERGY: 1576000 617.8557 1891.6518 1831.9208 116.6280 -213100.1619 18330.3192 0.0000 0.0000 34565.8037 -155745.9825 299.2388 -190311.7862 -155649.1693 298.5421 56.0069 92.9397 563393.4713 -5.1096 -5.1735 LDB: ============= START OF LOAD BALANCING ============== 4099.36 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4099.36 LDB: =============== DONE WITH MIGRATION ================ 4099.36 LDB: ============= START OF LOAD BALANCING ============== 4099.62 LDB: Largest compute 5796 load 0.022963 is 19.2% of average load 0.119552 LDB: Average compute 0.001364 is 1.1% of average load 0.119552 LDB: TIME 4099.63 LOAD: AVG 0.119552 MAX 0.17563 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.539 MB LDB: TIME 4099.63 LOAD: AVG 0.119552 MAX 0.17563 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: TIME 4099.63 LOAD: AVG 0.119552 MAX 0.17563 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4099.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4099.63 PRESSURE: 1577000 163.822 95.9664 -30.1369 95.967 213.288 38.5361 -30.1367 38.5366 259.221 GPRESSURE: 1577000 180.732 173.518 39.2809 98.3547 255.858 5.43947 -93.1695 -0.666596 276.346 PRESSAVG: 1577000 -22.1233 -15.2311 4.9583 -15.2311 12.736 -16.2713 4.95829 -16.2713 11.4386 GPRESSAVG: 1577000 -22.2414 -14.8681 5.48188 -15.575 12.6311 -16.3054 4.84978 -16.2502 11.5895 TIMING: 1577000 CPU: 4097.94, 0.00259875/step Wall: 4097.94, 0.00259875/step, 6.08036 hours remaining, 204.632812 MB of memory in use. ENERGY: 1577000 627.7901 1900.3802 1845.7031 104.4968 -213220.9518 18506.6348 0.0000 0.0000 34437.4001 -155798.5466 298.1272 -190235.9467 -155704.2744 299.2128 212.1102 237.6454 561401.7450 0.6838 0.6597 PRESSURE: 1578000 -130.811 173.577 214.032 173.577 26.5892 -15.7786 214.03 -15.7767 -278.657 GPRESSURE: 1578000 -133.964 95.7356 234.612 174.851 57.6394 20.1253 213.843 -55.855 -208.756 PRESSAVG: 1578000 -35.1819 -50.4528 13.9044 -50.4528 57.7061 5.77893 13.9044 5.77895 -20.4415 GPRESSAVG: 1578000 -35.5455 -50.724 13.6652 -50.2172 57.971 6.0238 14.2325 5.61837 -20.3055 TIMING: 1578000 CPU: 4100.51, 0.00257606/step Wall: 4100.51, 0.00257606/step, 6.02655 hours remaining, 204.835938 MB of memory in use. ENERGY: 1578000 619.3614 1969.2155 1844.5052 103.1596 -213167.3729 18040.0068 0.0000 0.0000 34695.5734 -155895.5510 300.3622 -190591.1244 -155795.7109 298.9938 -127.6262 -95.0268 561575.5052 0.6942 0.7067 PRESSURE: 1579000 127.367 -157.116 100.729 -157.117 -175.671 5.05166 100.728 5.05256 -43.437 GPRESSURE: 1579000 193.43 -134.838 14.6982 -189.894 -122.74 -96.5853 115.083 18.2521 -68.3575 PRESSAVG: 1579000 -28.0515 7.40733 42.0318 7.4073 6.04458 -6.30993 42.0317 -6.30991 15.9683 GPRESSAVG: 1579000 -27.7457 7.36689 42.0228 7.74187 5.92519 -6.93534 41.6038 -6.23216 15.9491 TIMING: 1579000 CPU: 4103.09, 0.0025784/step Wall: 4103.09, 0.0025784/step, 6.03131 hours remaining, 204.835938 MB of memory in use. ENERGY: 1579000 640.5296 1925.6719 1849.0020 117.4342 -213096.0827 18085.1141 0.0000 0.0000 34818.5605 -155659.7704 301.4270 -190478.3309 -155565.6148 299.5992 -30.5802 0.7775 561582.4985 -2.0129 -1.9571 PRESSURE: 1580000 -35.4435 -163.072 49.4886 -163.072 -328.488 -64.357 49.4886 -64.3577 -187.869 GPRESSURE: 1580000 -1.84613 -129.009 13.63 -201.472 -348.258 -67.9771 108.167 -23.6815 -105.792 PRESSAVG: 1580000 3.52583 -11.8118 25.5983 -11.8118 -55.202 -16.7527 25.5982 -16.7528 42.3635 GPRESSAVG: 1580000 3.45198 -11.704 25.4029 -12.1887 -54.9848 -16.1734 25.4909 -16.8694 42.2803 TIMING: 1580000 CPU: 4105.67, 0.00257742/step Wall: 4105.67, 0.00257742/step, 6.02829 hours remaining, 204.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580000 669.5716 1888.6384 1822.7929 103.5003 -212497.3204 17856.1626 0.0000 0.0000 34549.8417 -155606.8129 299.1006 -190156.6546 -155511.9928 300.2072 -183.9336 -151.9656 563653.3133 -3.1042 -3.0842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1580000 WRITING COORDINATES TO RESTART FILE AT STEP 1580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4109.71 LDB: ============== END OF LOAD BALANCING =============== 4109.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4109.71 LDB: ============= START OF LOAD BALANCING ============== 4109.97 LDB: Largest compute 5797 load 0.022586 is 18.9% of average load 0.119424 LDB: Average compute 0.001358 is 1.1% of average load 0.119424 LDB: TIME 4109.97 LOAD: AVG 0.119424 MAX 0.175074 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.145 MB LDB: TIME 4109.97 LOAD: AVG 0.119424 MAX 0.175074 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.348 MB LDB: TIME 4109.97 LOAD: AVG 0.119424 MAX 0.175074 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.348 MB LDB: ============== END OF LOAD BALANCING =============== 4109.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4109.98 PRESSURE: 1581000 -44.103 -30.6532 -130.775 -30.6542 -118.869 -106.153 -130.776 -106.153 -128.591 GPRESSURE: 1581000 23.19 18.1431 -8.05225 -28.525 -100.458 -87.5541 -136.274 -89.6272 -108.216 PRESSAVG: 1581000 -21.9158 3.9714 4.09362 3.97139 -13.2015 -39.109 4.09361 -39.109 18.661 GPRESSAVG: 1581000 -21.9785 4.10826 3.91921 4.24787 -13.2073 -39.5768 4.49477 -38.9096 18.9005 TIMING: 1581000 CPU: 4108.27, 0.00260324/step Wall: 4108.27, 0.00260324/step, 6.08796 hours remaining, 204.257812 MB of memory in use. ENERGY: 1581000 657.0937 1863.8285 1840.7521 115.5929 -213164.9697 18143.0195 0.0000 0.0000 34582.2110 -155962.4719 299.3809 -190544.6830 -155869.6856 299.6770 -97.1877 -61.8282 562111.9906 -5.4854 -5.4284 PRESSURE: 1582000 15.9894 -43.8248 70.5686 -43.8251 130.591 -153.709 70.5678 -153.708 -104.828 GPRESSURE: 1582000 75.4973 -88.6818 16.8227 5.88524 142.367 -90.0864 94.9507 -278.588 -81.5283 PRESSAVG: 1582000 0.268156 6.62548 8.57792 6.62553 14.3547 -3.20304 8.5779 -3.2031 15.3036 GPRESSAVG: 1582000 0.04775 6.26936 8.70973 6.73461 14.4502 -3.139 8.29531 -3.4172 15.343 TIMING: 1582000 CPU: 4110.86, 0.00259132/step Wall: 4110.86, 0.00259132/step, 6.05936 hours remaining, 204.460938 MB of memory in use. ENERGY: 1582000 659.4279 1877.0387 1868.3284 117.4338 -212814.8271 18129.6748 0.0000 0.0000 34331.8658 -155831.0578 297.2136 -190162.9235 -155729.8268 298.8231 13.9174 45.4452 561356.0343 9.9755 9.9470 PRESSURE: 1583000 -42.1391 -8.14108 -74.7442 -8.14237 -29.7466 -9.11958 -74.7452 -9.12077 129.604 GPRESSURE: 1583000 -35.5216 -6.9412 -127.453 -59.5834 35.3795 -18.9247 -49.3929 10.7327 131.106 PRESSAVG: 1583000 12.5483 7.22685 -3.9114 7.22687 -25.4333 21.7931 -3.91139 21.7931 21.0513 GPRESSAVG: 1583000 12.8738 6.84048 -3.79274 7.16815 -25.463 21.8249 -3.97633 21.9836 20.9967 TIMING: 1583000 CPU: 4113.43, 0.00256837/step Wall: 4113.43, 0.00256837/step, 6.00499 hours remaining, 204.460938 MB of memory in use. ENERGY: 1583000 663.5182 1921.8748 1833.0239 94.5116 -212677.4087 18062.8949 0.0000 0.0000 34475.7477 -155625.8377 298.4592 -190101.5854 -155529.5692 299.2162 19.2395 43.6546 560894.0817 2.7221 2.8025 PRESSURE: 1584000 -23.6727 -191.475 -150.628 -191.474 84.5266 142.241 -150.628 142.241 179.272 GPRESSURE: 1584000 17.6616 -185.926 -130.376 -216.42 93.6921 195.679 -185.429 153.882 229.894 PRESSAVG: 1584000 -16.8631 -10.2941 -37.5345 -10.2941 -16.4349 30.9116 -37.5345 30.9116 47.6947 GPRESSAVG: 1584000 -16.8426 -10.4801 -37.6188 -10.1468 -16.3358 31.2788 -38.1066 30.4854 47.8946 TIMING: 1584000 CPU: 4116, 0.00257261/step Wall: 4116, 0.00257261/step, 6.01419 hours remaining, 204.460938 MB of memory in use. ENERGY: 1584000 627.0245 1879.9104 1870.2055 96.0074 -213162.0908 18202.9848 0.0000 0.0000 34562.6320 -155923.3263 299.2114 -190485.9583 -155836.8260 298.9062 80.0421 113.7492 560363.9702 4.7989 4.9054 LDB: ============= START OF LOAD BALANCING ============== 4120.03 LDB: ============== END OF LOAD BALANCING =============== 4120.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4120.03 LDB: ============= START OF LOAD BALANCING ============== 4120.28 LDB: Largest compute 5797 load 0.022499 is 18.8% of average load 0.119422 LDB: Average compute 0.001360 is 1.1% of average load 0.119422 LDB: TIME 4120.29 LOAD: AVG 0.119422 MAX 0.174313 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.863 MB LDB: TIME 4120.29 LOAD: AVG 0.119422 MAX 0.174313 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.066 MB LDB: TIME 4120.29 LOAD: AVG 0.119422 MAX 0.174313 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.066 MB LDB: ============== END OF LOAD BALANCING =============== 4120.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4120.29 PRESSURE: 1585000 5.83546 -115.254 -37.9662 -115.255 -20.5193 44.1852 -37.9662 44.184 181.816 GPRESSURE: 1585000 127.215 -45.1375 49.0981 -84.6934 -10.0056 85.4245 -106.343 -24.994 152.477 PRESSAVG: 1585000 -7.23688 8.98449 -12.6502 8.98449 1.77077 -22.7904 -12.6502 -22.7904 26.4524 GPRESSAVG: 1585000 -7.21938 9.11196 -12.364 9.2269 1.72088 -22.8931 -11.9239 -22.479 26.7812 TIMING: 1585000 CPU: 4118.59, 0.00258325/step Wall: 4118.59, 0.00258325/step, 6.03834 hours remaining, 204.828125 MB of memory in use. ENERGY: 1585000 635.5461 1829.6347 1809.3075 109.8675 -213229.0144 18315.2224 0.0000 0.0000 34483.6691 -156045.7672 298.5278 -190529.4362 -155948.9284 298.3912 55.7106 89.8956 561571.9343 6.9954 7.0942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1585000 WRITING COORDINATES TO RESTART FILE AT STEP 1585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1586000 -119.839 -80.1855 201.147 -80.1866 -90.0346 -14.3599 201.147 -14.3592 218.573 GPRESSURE: 1586000 -84.5675 -50.5928 199.961 -106.898 -53.1111 -40.0832 238.461 4.67558 247.459 PRESSAVG: 1586000 32.5291 -4.41965 27.0565 -4.41966 -45.0812 29.9711 27.0565 29.971 27.5622 GPRESSAVG: 1586000 32.4885 -4.49764 27.0471 -4.5257 -45.1425 30.0693 26.7211 29.7812 27.8356 TIMING: 1586000 CPU: 4121.24, 0.00265672/step Wall: 4121.24, 0.00265672/step, 6.20935 hours remaining, 204.972656 MB of memory in use. ENERGY: 1586000 631.3750 1818.8989 1831.1123 105.0804 -212970.3072 18136.9285 0.0000 0.0000 34639.5207 -155807.3913 299.8770 -190446.9120 -155707.7625 298.5968 2.8996 36.5936 562341.1319 5.0033 5.0605 PRESSURE: 1587000 -88.0419 9.64884 46.9084 9.65061 39.1439 -77.6331 46.9096 -77.6327 20.3242 GPRESSURE: 1587000 -17.1685 81.627 81.9044 3.85985 22.1737 -64.9347 48.2703 -74.9046 70.1484 PRESSAVG: 1587000 16.5076 -4.69905 14.8812 -4.69901 -1.33058 3.76325 14.8812 3.76325 -7.65886 GPRESSAVG: 1587000 16.1701 -4.47861 14.7713 -4.95192 -1.15601 4.16412 14.8798 3.95789 -7.71014 TIMING: 1587000 CPU: 4123.82, 0.00258159/step Wall: 4123.82, 0.00258159/step, 6.03303 hours remaining, 204.972656 MB of memory in use. ENERGY: 1587000 603.6891 1867.5247 1816.7604 106.5606 -213172.1323 18406.5793 0.0000 0.0000 34641.1688 -155729.8494 299.8913 -190371.0182 -155636.2102 298.7036 -9.5246 25.0512 562991.1574 2.5061 2.4346 PRESSURE: 1588000 -112.162 -84.5877 32.0416 -84.5884 -327.811 150.484 32.0401 150.485 89.2009 GPRESSURE: 1588000 -32.5367 -118.369 -7.59955 -152.484 -334.859 113.192 48.51 238.395 107.607 PRESSAVG: 1588000 -0.947188 17.1117 3.80392 17.1117 2.73304 7.94022 3.80389 7.94022 -1.96405 GPRESSAVG: 1588000 -0.5379 17.3962 3.98078 17.0585 2.68709 7.48607 3.22129 8.21246 -2.2541 TIMING: 1588000 CPU: 4126.4, 0.00257942/step Wall: 4126.4, 0.00257942/step, 6.02726 hours remaining, 204.972656 MB of memory in use. ENERGY: 1588000 637.6711 1894.4216 1822.3190 115.2970 -212447.5938 18007.7974 0.0000 0.0000 34550.3451 -155419.7425 299.1050 -189970.0876 -155322.5244 299.3941 -116.9241 -86.5963 563040.3778 -0.0594 -0.0350 LDB: ============= START OF LOAD BALANCING ============== 4130.42 LDB: ============== END OF LOAD BALANCING =============== 4130.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4130.43 LDB: ============= START OF LOAD BALANCING ============== 4130.68 LDB: Largest compute 5797 load 0.023325 is 19.5% of average load 0.119460 LDB: Average compute 0.001364 is 1.1% of average load 0.119460 LDB: TIME 4130.69 LOAD: AVG 0.11946 MAX 0.17757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 4130.69 LOAD: AVG 0.11946 MAX 0.17757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.047 MB LDB: TIME 4130.69 LOAD: AVG 0.11946 MAX 0.17757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4130.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4130.69 PRESSURE: 1589000 102.737 -34.4189 -68.0919 -34.4187 -44.3783 1.44548 -68.0924 1.44697 147.265 GPRESSURE: 1589000 112.363 -38.9715 -85.3473 -71.7936 45.5423 -39.541 -80.9299 -71.0522 135.764 PRESSAVG: 1589000 -28.6411 -11.6414 -25.2083 -11.6414 -1.63961 9.33997 -25.2083 9.33995 37.3958 GPRESSAVG: 1589000 -28.8887 -11.9573 -25.5036 -11.243 -1.67812 10.0433 -24.8361 8.92867 37.6299 TIMING: 1589000 CPU: 4128.99, 0.00258801/step Wall: 4128.99, 0.00258801/step, 6.04661 hours remaining, 205.027344 MB of memory in use. ENERGY: 1589000 611.9510 1848.3132 1850.4468 110.9879 -213019.8254 18373.6172 0.0000 0.0000 34633.8004 -155590.7089 299.8275 -190224.5093 -155495.5215 299.8735 68.5412 97.8900 561286.4895 2.3717 2.3544 PRESSURE: 1590000 22.9162 70.8475 124.994 70.8474 49.7091 -127.354 124.995 -127.354 480.69 GPRESSURE: 1590000 95.204 77.9152 54.3368 -21.6378 54.2204 -125.947 122.236 -142.806 504.658 PRESSAVG: 1590000 12.4072 -18.1398 -13.7524 -18.1398 7.11482 -26.1333 -13.7523 -26.1333 2.59255 GPRESSAVG: 1590000 12.3325 -18.2682 -13.6555 -18.261 7.2148 -26.3249 -13.7491 -25.9074 2.44263 TIMING: 1590000 CPU: 4131.58, 0.00258445/step Wall: 4131.58, 0.00258445/step, 6.03757 hours remaining, 205.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590000 602.8553 1882.3604 1846.6655 109.6936 -213055.8557 18368.7440 0.0000 0.0000 34707.6361 -155537.9008 300.4667 -190245.5370 -155440.1116 299.4846 184.4385 218.0274 563023.9954 7.3715 7.3300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1590000 WRITING COORDINATES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1591000 -60.1161 -73.5723 -9.13217 -73.5715 -14.6924 -48.0308 -9.13148 -48.0303 -247.906 GPRESSURE: 1591000 -40.7557 -65.8514 34.1424 -50.9961 4.1306 -60.2901 -85.6402 8.70626 -202.55 PRESSAVG: 1591000 17.1058 0.116488 -6.42768 0.116459 -2.92503 -13.5142 -6.42768 -13.5142 -12.6012 GPRESSAVG: 1591000 17.1979 0.345664 -6.71832 -0.0953675 -3.10608 -13.3397 -6.59093 -13.8386 -12.3676 TIMING: 1591000 CPU: 4134.23, 0.00265038/step Wall: 4134.23, 0.00265038/step, 6.19085 hours remaining, 205.027344 MB of memory in use. ENERGY: 1591000 657.0588 1911.1333 1843.3856 107.0941 -212558.1277 17874.3018 0.0000 0.0000 34799.7550 -155365.3992 301.2642 -190165.1542 -155269.3749 299.3971 -107.5716 -79.7250 562886.6034 0.5266 0.5747 PRESSURE: 1592000 16.532 -98.7737 154.048 -98.7741 -32.4367 17.2253 154.048 17.2267 -67.2889 GPRESSURE: 1592000 52.1797 -167.538 109.953 -26.8793 35.3998 90.6831 145.262 -52.0215 -60.6709 PRESSAVG: 1592000 33.3366 17.5309 25.1403 17.5309 -11.8549 0.740003 25.1402 0.740034 -40.423 GPRESSAVG: 1592000 33.0696 17.5139 25.5098 17.7311 -11.5892 0.621473 24.9588 1.18794 -40.5279 TIMING: 1592000 CPU: 4136.81, 0.00258259/step Wall: 4136.81, 0.00258259/step, 6.03179 hours remaining, 205.027344 MB of memory in use. ENERGY: 1592000 657.0674 1889.3500 1863.9645 107.8423 -212748.4360 18202.1695 0.0000 0.0000 34656.0624 -155371.9799 300.0202 -190028.0423 -155276.8412 300.2529 -27.7312 8.9695 563284.5099 -6.3138 -6.3492 LDB: ============= START OF LOAD BALANCING ============== 4140.83 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4140.83 LDB: =============== DONE WITH MIGRATION ================ 4140.83 LDB: ============= START OF LOAD BALANCING ============== 4141.09 LDB: Largest compute 5797 load 0.022916 is 19.2% of average load 0.119506 LDB: Average compute 0.001358 is 1.1% of average load 0.119506 LDB: TIME 4141.09 LOAD: AVG 0.119506 MAX 0.172265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.594 MB LDB: TIME 4141.09 LOAD: AVG 0.119506 MAX 0.172265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: TIME 4141.09 LOAD: AVG 0.119506 MAX 0.172265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4141.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4141.1 PRESSURE: 1593000 166.56 -227.672 75.4618 -227.671 -259.957 69.8967 75.4631 69.8967 83.1217 GPRESSURE: 1593000 188.546 -213.924 -29.3192 -278.334 -259.076 162.817 200.378 28.0831 156.956 PRESSAVG: 1593000 48.606 -6.62826 4.83222 -6.6283 -47.2736 -46.9072 4.83224 -46.9072 -1.80062 GPRESSAVG: 1593000 48.5276 -6.47315 4.88909 -6.60359 -47.1566 -46.3953 5.067 -47.5216 -1.61876 TIMING: 1593000 CPU: 4139.39, 0.00258104/step Wall: 4139.39, 0.00258104/step, 6.02746 hours remaining, 205.265625 MB of memory in use. ENERGY: 1593000 682.9330 1874.6322 1842.3277 88.1315 -212619.2630 18066.2353 0.0000 0.0000 34439.1483 -155625.8549 298.1424 -190065.0032 -155534.4923 299.5906 -3.4252 28.8086 562082.4576 -0.1561 -0.0826 PRESSURE: 1594000 -15.943 21.4195 -102.969 21.4176 -178.226 -70.6622 -102.971 -70.663 409.62 GPRESSURE: 1594000 58.5535 -31.6971 -97.6584 31.9817 -150.269 -161.84 -110.349 -66.5896 404.218 PRESSAVG: 1594000 63.6032 7.11072 8.60413 7.11076 -9.71828 4.1383 8.60411 4.13835 -19.3748 GPRESSAVG: 1594000 63.6254 6.29544 8.50738 6.97508 -9.87037 3.44249 8.57087 4.32021 -19.416 TIMING: 1594000 CPU: 4141.97, 0.00258012/step Wall: 4141.97, 0.00258012/step, 6.02458 hours remaining, 205.468750 MB of memory in use. ENERGY: 1594000 648.0170 1824.6591 1849.2172 113.2662 -212762.4545 18172.9395 0.0000 0.0000 34355.9793 -155798.3763 297.4224 -190154.3556 -155706.9385 299.4331 71.8169 104.1673 561139.4633 11.5034 11.4463 PRESSURE: 1595000 -238.695 67.9919 -12.3838 67.9917 23.6283 -145.963 -12.383 -145.963 -101.096 GPRESSURE: 1595000 -162.23 81.6085 51.6372 89.0536 34.269 -171.855 -35.9248 -69.4473 -96.7889 PRESSAVG: 1595000 -4.30233 23.1668 9.01486 23.1669 2.59703 10.4149 9.01483 10.4149 9.52987 GPRESSAVG: 1595000 -4.55575 23.8397 8.89706 23.0947 2.88914 11.1065 9.36327 10.1905 9.41892 TIMING: 1595000 CPU: 4144.53, 0.00256259/step Wall: 4144.53, 0.00256259/step, 5.98293 hours remaining, 205.468750 MB of memory in use. ENERGY: 1595000 618.5861 1888.3166 1844.7580 111.9379 -212529.3492 17937.7440 0.0000 0.0000 34635.3294 -155492.6772 299.8407 -190128.0066 -155393.1921 299.2422 -105.3878 -74.9165 563655.4403 2.6082 2.5841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1595000 WRITING COORDINATES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1596000 -391.133 -3.09696 115.128 -3.09733 63.5061 36.0581 115.128 36.0589 85.8118 GPRESSURE: 1596000 -316.796 1.71396 58.7696 26.3432 55.0301 -19.3907 103.354 70.2491 110.195 PRESSAVG: 1596000 -10.0867 12.9293 -8.09239 12.9293 26.0482 17.9225 -8.09241 17.9225 -13.727 GPRESSAVG: 1596000 -9.91085 12.2598 -8.37867 13.4556 25.8289 17.7584 -8.3753 18.3022 -13.6738 TIMING: 1596000 CPU: 4147.12, 0.0025884/step Wall: 4147.12, 0.0025884/step, 6.04248 hours remaining, 205.468750 MB of memory in use. ENERGY: 1596000 636.2037 1868.8024 1857.9835 102.7341 -212288.8528 17801.0268 0.0000 0.0000 34710.2169 -155311.8856 300.4890 -190022.1025 -155217.4000 300.1988 -80.6051 -50.5237 562283.9258 0.7448 0.7481 LDB: ============= START OF LOAD BALANCING ============== 4151.14 LDB: ============== END OF LOAD BALANCING =============== 4151.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4151.14 LDB: ============= START OF LOAD BALANCING ============== 4151.4 LDB: Largest compute 5797 load 0.023437 is 19.6% of average load 0.119478 LDB: Average compute 0.001366 is 1.1% of average load 0.119478 LDB: TIME 4151.4 LOAD: AVG 0.119478 MAX 0.174418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.008 MB LDB: TIME 4151.41 LOAD: AVG 0.119478 MAX 0.174418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: TIME 4151.41 LOAD: AVG 0.119478 MAX 0.174418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4151.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4151.41 PRESSURE: 1597000 4.13794 -79.1537 116.252 -79.1521 -182.408 -3.42397 116.253 -3.42416 103.343 GPRESSURE: 1597000 57.5009 -13.0369 151.303 -37.6324 -155.954 36.1734 127.427 86.4402 135.272 PRESSAVG: 1597000 28.6122 -3.0152 2.44725 -3.01518 -9.87666 15.8113 2.44723 15.8114 3.05424 GPRESSAVG: 1597000 28.5777 -2.63741 3.01203 -3.34892 -9.67967 16.0345 2.32351 15.1664 2.93321 TIMING: 1597000 CPU: 4149.71, 0.00258349/step Wall: 4149.71, 0.00258349/step, 6.0303 hours remaining, 204.691406 MB of memory in use. ENERGY: 1597000 637.5978 1859.9450 1815.1524 113.2504 -212965.8340 18147.6638 0.0000 0.0000 34639.4195 -155752.8053 299.8761 -190392.2248 -155652.5340 299.6846 -24.9758 12.2728 561932.4664 7.2632 7.2771 PRESSURE: 1598000 143.068 135.407 189.752 135.407 130.667 -51.8635 189.752 -51.8637 112.73 GPRESSURE: 1598000 171.672 73.8988 150.742 185.312 113.774 -87.8397 208.055 -52.9944 198.533 PRESSAVG: 1598000 -3.61279 -24.3369 2.41646 -24.3369 23.9126 -2.06033 2.41646 -2.0603 -18.6194 GPRESSAVG: 1598000 -3.88372 -23.7371 2.25611 -24.7597 23.8993 -2.1619 2.65507 -1.57301 -18.3537 TIMING: 1598000 CPU: 4152.28, 0.00257437/step Wall: 4152.28, 0.00257437/step, 6.00828 hours remaining, 204.691406 MB of memory in use. ENERGY: 1598000 624.4606 1913.2157 1819.6396 97.5795 -212967.8236 18133.7034 0.0000 0.0000 34808.3229 -155570.9019 301.3383 -190379.2247 -155466.8785 299.6535 128.8217 161.3261 560563.8811 0.5601 0.5540 PRESSURE: 1599000 -221.371 32.0702 61.4547 32.0706 -49.3126 -50.5225 61.4558 -50.5236 142.091 GPRESSURE: 1599000 -144.208 7.30864 42.6175 79.1933 -42.0946 -7.02989 42.0956 -47.0341 156.094 PRESSAVG: 1599000 -10.6169 -25.2774 7.25712 -25.2774 27.9237 -6.04025 7.25712 -6.04025 2.48729 GPRESSAVG: 1599000 -10.4426 -25.6715 7.02307 -25.2329 27.8378 -6.38513 7.10084 -6.28905 2.04762 TIMING: 1599000 CPU: 4154.85, 0.00257178/step Wall: 4154.85, 0.00257178/step, 6.00154 hours remaining, 204.691406 MB of memory in use. ENERGY: 1599000 623.1046 1836.8302 1817.4818 101.7452 -212679.8107 18154.8288 0.0000 0.0000 34649.2314 -155496.5887 299.9611 -190145.8201 -155404.3387 299.9963 -42.8644 -10.0694 562307.5814 6.5980 6.4810 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1600000 WRITING COORDINATES TO RESTART FILE AT STEP 1600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1600000 83.6833 -63.3321 -92.0046 -63.3306 123.235 142.34 -92.0056 142.34 -75.4387 GPRESSURE: 1600000 102.153 99.6197 43.0155 -121.012 146.212 143.705 -154.736 128.468 -21.3129 PRESSAVG: 1600000 -14.471 -11.3057 -7.72474 -11.3058 11.8381 -5.87159 -7.72472 -5.8716 -11.0826 GPRESSAVG: 1600000 -14.6691 -10.9867 -7.56301 -11.2397 11.5428 -6.02915 -7.79933 -5.40192 -10.8153 TIMING: 1600000 CPU: 4157.47, 0.00262175/step Wall: 4157.47, 0.00262175/step, 6.11741 hours remaining, 204.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600000 653.1385 1851.7536 1844.0520 98.3481 -212567.4992 18095.7704 0.0000 0.0000 34619.5233 -155404.9134 299.7039 -190024.4367 -155312.9819 299.6784 43.8267 75.6840 561723.5760 -4.5718 -4.6472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600000 LDB: ============= START OF LOAD BALANCING ============== 4161.5 LDB: ============== END OF LOAD BALANCING =============== 4161.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4161.5 LDB: ============= START OF LOAD BALANCING ============== 4161.76 LDB: Largest compute 5797 load 0.023035 is 19.3% of average load 0.119462 LDB: Average compute 0.001355 is 1.1% of average load 0.119462 LDB: TIME 4161.76 LOAD: AVG 0.119462 MAX 0.177326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.891 MB LDB: TIME 4161.76 LOAD: AVG 0.119462 MAX 0.177326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.098 MB LDB: TIME 4161.76 LOAD: AVG 0.119462 MAX 0.177326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4161.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4161.77 PRESSURE: 1601000 -253.667 -129.293 31.2054 -129.292 -36.9177 -171.39 31.2049 -171.39 -4.41313 GPRESSURE: 1601000 -256.864 -138.763 42.2396 -141.443 18.3525 -86.4515 32.284 -174.254 37.8565 PRESSAVG: 1601000 -2.73802 -21.4866 38.237 -21.4866 -5.42829 -11.6506 38.237 -11.6505 6.74696 GPRESSAVG: 1601000 -2.90578 -21.5747 38.3779 -21.2994 -5.06009 -11.0232 38.3345 -12.1578 6.4147 TIMING: 1601000 CPU: 4160.06, 0.00258624/step Wall: 4160.06, 0.00258624/step, 6.03383 hours remaining, 204.121094 MB of memory in use. ENERGY: 1601000 613.8729 1863.4202 1848.7518 101.5692 -212400.4900 17998.5018 0.0000 0.0000 34523.7146 -155450.6596 298.8745 -189974.3742 -155357.9324 299.9019 -98.3326 -66.8851 562410.2194 -0.4731 -0.5171 PRESSURE: 1602000 394.287 84.1479 -84.2865 84.1473 29.377 -6.38852 -84.2858 -6.38811 229.388 GPRESSURE: 1602000 457.372 114.364 -33.9221 28.9063 51.6333 -16.2496 -75.3297 -23.6489 256.936 PRESSAVG: 1602000 -33.4268 6.81176 -13.4847 6.81174 -7.47299 -10.3237 -13.4847 -10.3237 28.2244 GPRESSAVG: 1602000 -33.1975 6.11887 -14.0772 7.2305 -7.55132 -10.7994 -13.4294 -10.1767 28.1123 TIMING: 1602000 CPU: 4162.63, 0.00257282/step Wall: 4162.63, 0.00257282/step, 6.00182 hours remaining, 204.320312 MB of memory in use. ENERGY: 1602000 655.2092 1933.2469 1821.9142 100.0306 -213727.3175 18590.4539 0.0000 0.0000 34502.1192 -156124.3434 298.6875 -190626.4626 -156035.1339 298.8007 217.6839 255.3138 559599.9012 -4.2251 -4.2122 PRESSURE: 1603000 193.176 -107.868 -51.3958 -107.867 15.8552 69.899 -51.3942 69.8985 29.9232 GPRESSURE: 1603000 189.856 -141.478 -74.9819 -148.84 52.7581 51.1379 -13.8715 58.209 90.3331 PRESSAVG: 1603000 42.9058 22.1718 -14.6636 22.1718 -19.5967 11.6529 -14.6636 11.6529 -9.60347 GPRESSAVG: 1603000 42.9359 22.1731 -14.3337 22.1939 -19.6646 12.3624 -14.8779 11.6208 -9.37062 TIMING: 1603000 CPU: 4165.2, 0.00257077/step Wall: 4165.2, 0.00257077/step, 5.99631 hours remaining, 204.320312 MB of memory in use. ENERGY: 1603000 632.3801 1863.9563 1860.9970 100.6786 -213325.0422 18386.6614 0.0000 0.0000 34590.9676 -155889.4012 299.4567 -190480.3688 -155795.0658 298.3754 79.6514 110.9823 562982.1171 4.5685 4.6336 PRESSURE: 1604000 -223.163 -0.795212 -49.848 -0.794232 143.073 17.5157 -49.8491 17.5163 -75.2998 GPRESSURE: 1604000 -178.463 -28.8488 15.1024 33.2426 224.752 45.0155 -50.4627 -19.5572 -97.6662 PRESSAVG: 1604000 24.0023 23.1365 -17.5522 23.1365 9.30995 3.60817 -17.5522 3.60821 -26.1723 GPRESSAVG: 1604000 24.0174 23.4282 -17.3388 22.9509 9.27425 3.43861 -17.6374 3.56567 -26.3852 TIMING: 1604000 CPU: 4167.78, 0.00257298/step Wall: 4167.78, 0.00257298/step, 6.00076 hours remaining, 204.320312 MB of memory in use. ENERGY: 1604000 622.9213 1865.5683 1842.2985 93.7809 -212756.1961 18063.2689 0.0000 0.0000 34526.0257 -155742.3324 298.8945 -190268.3581 -155648.8823 299.1611 -51.7966 -17.1258 561280.6165 2.3800 2.3022 LDB: ============= START OF LOAD BALANCING ============== 4171.8 LDB: ============== END OF LOAD BALANCING =============== 4171.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4171.8 LDB: ============= START OF LOAD BALANCING ============== 4172.06 LDB: Largest compute 5797 load 0.023360 is 19.6% of average load 0.119451 LDB: Average compute 0.001351 is 1.1% of average load 0.119451 LDB: TIME 4172.07 LOAD: AVG 0.119451 MAX 0.177558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.379 MB LDB: TIME 4172.07 LOAD: AVG 0.119451 MAX 0.177558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.379 MB LDB: TIME 4172.07 LOAD: AVG 0.119451 MAX 0.177558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.379 MB LDB: ============== END OF LOAD BALANCING =============== 4172.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4172.07 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1605000 WRITING COORDINATES TO RESTART FILE AT STEP 1605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1605000 32.2222 56.0037 66.5348 56.0033 -137.907 -89.8226 66.5345 -89.8219 67.0635 GPRESSURE: 1605000 -5.09611 64.9288 7.57663 102.593 -86.88 -85.0948 86.1411 -87.4027 152.228 PRESSAVG: 1605000 -10.1563 6.41012 12.6414 6.41014 20.3687 19.3175 12.6414 19.3174 -13.4098 GPRESSAVG: 1605000 -10.4166 6.46936 12.9865 6.26831 20.2961 19.3644 12.6065 19.2637 -13.2618 TIMING: 1605000 CPU: 4170.41, 0.0026294/step Wall: 4170.41, 0.00262939/step, 6.1316 hours remaining, 207.542969 MB of memory in use. ENERGY: 1605000 636.1330 1848.2208 1824.5352 112.0501 -212754.9287 18080.6172 0.0000 0.0000 34414.6012 -155838.7710 297.9298 -190253.3723 -155745.5626 298.7216 -12.8739 20.0840 561943.6955 -1.0658 -1.1274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1605000 PRESSURE: 1606000 -21.0755 -31.9665 -72.0263 -31.9651 -28.2855 -41.2364 -72.0262 -41.2359 -54.6221 GPRESSURE: 1606000 11.3426 -15.5601 -83.2506 -16.1844 15.2664 -42.5339 -48.8343 -74.7908 -37.7416 PRESSAVG: 1606000 -3.89581 0.56072 -20.0204 0.560678 38.6244 -17.5396 -20.0204 -17.5396 -8.30134 GPRESSAVG: 1606000 -4.10038 0.713079 -20.3722 0.589049 38.7015 -17.3305 -19.9051 -17.2263 -8.47428 TIMING: 1606000 CPU: 4172.98, 0.00257568/step Wall: 4172.98, 0.00257568/step, 6.00562 hours remaining, 207.542969 MB of memory in use. ENERGY: 1606000 644.3920 1858.3787 1831.3459 104.9418 -213074.6591 18177.3979 0.0000 0.0000 34737.9466 -155720.2562 300.7291 -190458.2028 -155627.4739 299.1469 -34.6610 -3.7109 562896.5713 8.8091 8.7089 PRESSURE: 1607000 -133.597 21.2314 106.442 21.2307 -335.658 60.1246 106.442 60.1221 -196.472 GPRESSURE: 1607000 -98.7507 -21.6868 118.781 96.2481 -273.365 46.6699 66.7213 30.1955 -193.302 PRESSAVG: 1607000 33.8532 5.43357 22.7905 5.43353 -29.1061 -2.60711 22.7905 -2.60709 -10.944 GPRESSAVG: 1607000 34.0537 5.32918 22.6765 5.8744 -29.385 -2.99433 22.5471 -2.89407 -10.8054 TIMING: 1607000 CPU: 4175.56, 0.00257629/step Wall: 4175.56, 0.00257629/step, 6.00634 hours remaining, 207.542969 MB of memory in use. ENERGY: 1607000 639.8451 1878.7368 1810.6178 110.6549 -212746.3192 17853.2285 0.0000 0.0000 34425.3510 -156027.8852 298.0229 -190453.2362 -155937.4540 298.3771 -221.9088 -188.4727 561135.7861 -2.0656 -2.0456 PRESSURE: 1608000 -114.047 -181.322 -117.652 -181.322 -175.032 3.54488 -117.652 3.54519 -23.1844 GPRESSURE: 1608000 -48.4999 -206.113 -152.116 -206.372 -84.0314 0.10812 -77.2705 99.6493 -88.4729 PRESSAVG: 1608000 38.1569 19.6739 -0.235444 19.6739 -17.8381 30.3975 -0.23544 30.3975 -11.9089 GPRESSAVG: 1608000 38.1066 20.0066 -0.276633 19.4411 -17.5595 30.3312 -0.174289 30.9416 -11.8098 TIMING: 1608000 CPU: 4178.13, 0.00257186/step Wall: 4178.13, 0.00257186/step, 5.99529 hours remaining, 207.542969 MB of memory in use. ENERGY: 1608000 640.4670 1874.1061 1822.0167 98.1536 -213046.4493 18177.4840 0.0000 0.0000 34474.2118 -155960.0102 298.4459 -190434.2220 -155866.4135 298.5858 -104.0875 -73.6681 563011.9064 2.8033 2.9125 LDB: ============= START OF LOAD BALANCING ============== 4182.15 LDB: ============== END OF LOAD BALANCING =============== 4182.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4182.15 LDB: ============= START OF LOAD BALANCING ============== 4182.41 LDB: Largest compute 5797 load 0.023828 is 19.9% of average load 0.119510 LDB: Average compute 0.001355 is 1.1% of average load 0.119510 LDB: TIME 4182.42 LOAD: AVG 0.11951 MAX 0.178715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.703 MB LDB: TIME 4182.42 LOAD: AVG 0.11951 MAX 0.178715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.906 MB LDB: TIME 4182.42 LOAD: AVG 0.11951 MAX 0.178715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.906 MB LDB: ============== END OF LOAD BALANCING =============== 4182.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4182.42 PRESSURE: 1609000 -162.663 13.8032 98.6453 13.8043 113.206 -109.101 98.6448 -109.1 -135.808 GPRESSURE: 1609000 -161.961 -106.593 94.4198 46.0916 105.311 -132.241 13.6584 -97.0965 -30.8986 PRESSAVG: 1609000 -11.6418 0.191597 -10.7408 0.191557 -7.35637 28.8455 -10.7408 28.8455 18.9094 GPRESSAVG: 1609000 -11.7151 -0.531382 -10.7255 0.739936 -7.57702 28.5181 -10.3727 28.6329 19.1182 TIMING: 1609000 CPU: 4180.72, 0.00259257/step Wall: 4180.72, 0.00259257/step, 6.04284 hours remaining, 206.406250 MB of memory in use. ENERGY: 1609000 658.3293 1852.9298 1825.5848 97.7082 -212775.4422 18091.0866 0.0000 0.0000 34247.0454 -156002.7581 296.4793 -190249.8035 -155912.1430 298.7740 -61.7551 -29.1830 561183.3530 -0.0296 -0.0579 PRESSURE: 1610000 32.9138 53.4998 73.6233 53.4999 8.05471 -12.3069 73.6235 -12.3068 25.0008 GPRESSURE: 1610000 59.0871 97.5483 92.1446 0.550018 49.3511 29.9045 71.9053 2.24905 60.7463 PRESSAVG: 1610000 -54.5678 -3.39432 32.197 -3.39434 5.14339 -9.02956 32.197 -9.02957 41.868 GPRESSAVG: 1610000 -54.5889 -3.14265 32.2713 -3.78673 5.25221 -8.67832 31.8762 -9.28364 41.8738 TIMING: 1610000 CPU: 4183.31, 0.00258451/step Wall: 4183.31, 0.00258451/step, 6.02335 hours remaining, 206.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610000 631.2834 1857.1974 1856.8455 109.9293 -213135.2399 18302.7377 0.0000 0.0000 34497.2066 -155880.0399 298.6450 -190377.2466 -155792.4739 298.4761 21.9898 56.3948 562414.7544 -2.5188 -2.4876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1610000 WRITING COORDINATES TO RESTART FILE AT STEP 1610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1611000 -111.607 32.9263 -141.471 32.9271 -274.515 -87.7245 -141.471 -87.7246 -289.794 GPRESSURE: 1611000 -113.018 -8.63645 -51.6725 -9.46578 -265.953 -113.921 -191.457 -54.6818 -201.232 PRESSAVG: 1611000 10.1446 2.46386 -13.5902 2.46383 0.621633 -3.94282 -13.5902 -3.94277 0.889256 GPRESSAVG: 1611000 10.6295 2.47117 -13.3753 2.12587 0.298736 -3.75133 -13.8925 -3.98841 0.747658 TIMING: 1611000 CPU: 4185.91, 0.00260168/step Wall: 4185.91, 0.00260168/step, 6.06265 hours remaining, 206.609375 MB of memory in use. ENERGY: 1611000 621.7816 1915.3827 1854.1564 105.1949 -212858.2539 17931.1016 0.0000 0.0000 34362.5564 -156068.0803 297.4793 -190430.6367 -155969.4577 298.1431 -225.3055 -193.4010 562604.3451 3.8852 3.8920 PRESSURE: 1612000 -123.592 68.2907 71.8911 68.2897 67.1685 -77.2266 71.8919 -77.2258 107.387 GPRESSURE: 1612000 -93.9954 108.124 34.6824 45.7793 95.7515 -104.457 87.9763 -36.8666 154.359 PRESSAVG: 1612000 7.7291 -29.7298 18.214 -29.7298 -14.8841 -39.7538 18.214 -39.7538 10.5489 GPRESSAVG: 1612000 7.14994 -29.71 18.4288 -29.6685 -14.8193 -40.1137 18.6039 -39.5688 10.837 TIMING: 1612000 CPU: 4188.51, 0.0025986/step Wall: 4188.51, 0.0025986/step, 6.05473 hours remaining, 206.609375 MB of memory in use. ENERGY: 1612000 622.6166 1823.6942 1833.7769 102.3640 -213420.4600 18411.9792 0.0000 0.0000 34514.9144 -156111.1148 298.7983 -190626.0292 -156017.6591 298.2825 16.9880 52.0382 561872.9990 1.1313 1.0559 LDB: ============= START OF LOAD BALANCING ============== 4192.54 LDB: ============== END OF LOAD BALANCING =============== 4192.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4192.54 LDB: ============= START OF LOAD BALANCING ============== 4192.8 LDB: Largest compute 5797 load 0.024377 is 20.4% of average load 0.119448 LDB: Average compute 0.001358 is 1.1% of average load 0.119448 LDB: TIME 4192.81 LOAD: AVG 0.119448 MAX 0.176817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.227 MB LDB: TIME 4192.81 LOAD: AVG 0.119448 MAX 0.176817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: TIME 4192.81 LOAD: AVG 0.119448 MAX 0.176817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4192.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4192.81 PRESSURE: 1613000 -202.872 -52.1915 79.7955 -52.1919 -323.724 -57.3589 79.7956 -57.3588 -143.889 GPRESSURE: 1613000 -155.347 -148.32 139.876 -69.5713 -272.582 -90.6193 -26.3884 -44.0323 -143.345 PRESSAVG: 1613000 11.1451 -44.3893 -17.2068 -44.3893 -25.3135 2.99402 -17.2068 2.994 6.60277 GPRESSAVG: 1613000 11.2041 -44.5391 -17.2381 -44.4184 -25.5289 3.17722 -17.1616 3.11388 6.78546 TIMING: 1613000 CPU: 4191.12, 0.00261255/step Wall: 4191.12, 0.00261255/step, 6.08651 hours remaining, 204.953125 MB of memory in use. ENERGY: 1613000 619.1414 1833.5037 1815.8620 113.8125 -212933.7515 17935.3292 0.0000 0.0000 34282.5809 -156333.5219 296.7869 -190616.1028 -156235.6039 297.7541 -223.4949 -190.4247 562902.4227 -2.5219 -2.5131 PRESSURE: 1614000 -98.8974 -65.1767 160.32 -65.1755 -5.6122 -135.122 160.319 -135.122 181.971 GPRESSURE: 1614000 -56.0171 -50.8181 190.72 -22.9059 4.70483 -142.725 93.6509 -137.711 226.786 PRESSAVG: 1614000 -11.2262 -14.641 13.1163 -14.641 -0.186626 -0.583423 13.1162 -0.583434 4.05019 GPRESSAVG: 1614000 -11.1983 -14.3001 12.9549 -14.7584 0.00669372 -0.683363 12.6236 -0.976449 3.74142 TIMING: 1614000 CPU: 4193.7, 0.00258477/step Wall: 4193.7, 0.00258477/step, 6.02108 hours remaining, 205.156250 MB of memory in use. ENERGY: 1614000 627.2560 1922.8684 1847.3213 105.1082 -213959.9022 18377.1548 0.0000 0.0000 34189.0914 -156891.1020 295.9776 -191080.1934 -156797.2342 297.1037 25.8205 58.4912 560867.0914 -2.4542 -2.4834 PRESSURE: 1615000 -44.2285 88.8063 20.6148 88.806 -171.749 -90.4411 20.6143 -90.4428 -269.153 GPRESSURE: 1615000 -27.9768 107.507 1.6181 16.3974 -152.694 -39.8065 15.0649 -113.439 -208.354 PRESSAVG: 1615000 5.54964 5.52805 2.40183 5.52808 -2.39309 -5.2436 2.4018 -5.2436 -15.6359 GPRESSAVG: 1615000 5.77036 5.20796 2.10982 5.61023 -2.72595 -5.16256 2.70848 -5.03396 -15.3938 TIMING: 1615000 CPU: 4196.28, 0.0025739/step Wall: 4196.28, 0.0025739/step, 5.99505 hours remaining, 205.156250 MB of memory in use. ENERGY: 1615000 615.2330 1879.6702 1821.5235 99.6938 -212745.6798 17943.3324 0.0000 0.0000 34207.8005 -156178.4263 296.1396 -190386.2269 -156086.4321 297.3434 -161.7103 -129.6750 561676.4612 -4.1598 -4.1164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1615000 WRITING COORDINATES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1616000 -93.7216 -0.926213 75.1045 -0.926272 -120.956 -25.757 75.1044 -25.7583 -367.065 GPRESSURE: 1616000 -78.416 40.4481 135.286 89.6688 -99.1717 16.6277 34.0279 -11.8777 -310.464 PRESSAVG: 1616000 1.57432 8.36816 -1.0725 8.36816 -2.61056 16.4755 -1.07247 16.4755 4.8537 GPRESSAVG: 1616000 1.45754 8.18419 -1.22942 8.44735 -2.55624 16.4768 -1.27369 16.4176 5.0796 TIMING: 1616000 CPU: 4198.93, 0.00265071/step Wall: 4198.93, 0.00265071/step, 6.17322 hours remaining, 205.156250 MB of memory in use. ENERGY: 1616000 606.7536 1895.7750 1822.5186 110.0450 -213038.2876 18035.6410 0.0000 0.0000 34552.0974 -156015.4568 299.1202 -190567.5542 -155921.8724 298.1322 -193.9143 -162.6838 561776.6011 1.2725 1.3270 LDB: ============= START OF LOAD BALANCING ============== 4202.95 LDB: ============== END OF LOAD BALANCING =============== 4202.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4202.95 LDB: ============= START OF LOAD BALANCING ============== 4203.21 LDB: Largest compute 5797 load 0.024198 is 20.3% of average load 0.119459 LDB: Average compute 0.001360 is 1.1% of average load 0.119459 LDB: TIME 4203.22 LOAD: AVG 0.119459 MAX 0.172589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.602 MB LDB: TIME 4203.22 LOAD: AVG 0.119459 MAX 0.172589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.605 MB LDB: TIME 4203.22 LOAD: AVG 0.119459 MAX 0.172589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4203.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4203.22 PRESSURE: 1617000 173.089 13.7745 -2.30346 13.7746 37.3369 -48.6658 -2.30405 -48.6673 253.815 GPRESSURE: 1617000 218.181 47.464 72.6157 -36.3827 37.6868 -96.5403 -69.6584 -100.402 305.017 PRESSAVG: 1617000 26.8906 28.8675 16.0746 28.8675 -19.7595 5.74321 16.0746 5.74325 0.134125 GPRESSAVG: 1617000 26.9128 29.0171 16.3583 28.8692 -19.6687 5.9019 16.3491 5.29319 0.140245 TIMING: 1617000 CPU: 4201.52, 0.00259252/step Wall: 4201.52, 0.00259252/step, 6.03697 hours remaining, 205.281250 MB of memory in use. ENERGY: 1617000 642.3306 1800.7746 1826.7989 101.5853 -212956.1894 18275.4638 0.0000 0.0000 34599.2636 -155709.9726 299.5285 -190309.2361 -155619.3563 299.0534 154.7472 186.9615 560585.1993 2.4217 2.4614 PRESSURE: 1618000 -303.921 7.24562 -37.7648 7.24649 -4.21439 146.517 -37.7637 146.517 -7.2814 GPRESSURE: 1618000 -267.937 55.1269 -13.2155 -17.5335 25.4872 219.625 -45.3184 182.354 19.7431 PRESSAVG: 1618000 -10.6593 14.3631 -2.70255 14.3631 3.12382 7.08083 -2.70255 7.08081 7.67335 GPRESSAVG: 1618000 -10.4325 14.8515 -3.0949 14.064 3.12678 6.82076 -2.41674 7.33261 7.41598 TIMING: 1618000 CPU: 4204.1, 0.00257782/step Wall: 4204.1, 0.00257782/step, 6.00203 hours remaining, 205.484375 MB of memory in use. ENERGY: 1618000 673.1779 1850.6214 1856.5877 116.5047 -212871.1797 18184.2532 0.0000 0.0000 34689.4987 -155500.5362 300.3097 -190190.0349 -155407.6748 299.4776 -105.1389 -74.2357 564620.7052 0.0460 0.0367 PRESSURE: 1619000 136.889 113.425 17.733 113.424 136.412 22.7025 17.732 22.7035 111.339 GPRESSURE: 1619000 202.863 5.15145 89.6168 135.65 142.34 -3.41797 -7.36078 20.7904 146.652 PRESSAVG: 1619000 22.8981 27.2425 -11.6723 27.2424 12.023 10.2429 -11.6723 10.2429 0.158764 GPRESSAVG: 1619000 22.9161 26.7742 -11.2518 27.1806 12.04 10.5704 -12.2182 9.97083 0.37732 TIMING: 1619000 CPU: 4206.68, 0.00258456/step Wall: 4206.68, 0.00258456/step, 6.01699 hours remaining, 205.484375 MB of memory in use. ENERGY: 1619000 614.0583 1922.0592 1822.9463 119.0936 -213413.6244 18425.0556 0.0000 0.0000 34871.1531 -155639.2583 301.8823 -190510.4114 -155546.3030 300.4118 128.2133 163.9518 561015.2991 11.6933 11.7778 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1620000 WRITING COORDINATES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1620000 -145.291 -78.1816 -53.7472 -78.1815 -105.809 -26.4402 -53.7462 -26.4398 153.747 GPRESSURE: 1620000 -107.351 -40.8072 58.6601 -59.5061 -65.2777 4.89426 -131.368 -18.8153 160.982 PRESSAVG: 1620000 -29.8027 2.17618 2.3907 2.17614 28.5576 14.2766 2.39068 14.2766 20.2641 GPRESSAVG: 1620000 -29.7496 2.7178 2.52195 2.37855 28.7465 13.9144 2.3551 15.0097 19.9509 TIMING: 1620000 CPU: 4209.3, 0.00261738/step Wall: 4209.3, 0.00261738/step, 6.09268 hours remaining, 205.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620000 644.7858 1882.6940 1834.6249 98.1360 -212382.6469 18057.9670 0.0000 0.0000 34510.8627 -155353.5765 298.7632 -189864.4392 -155261.0167 299.9006 -32.4511 -3.8822 563186.3130 6.3397 6.3160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1620000 WRITING VELOCITIES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4213.33 LDB: ============== END OF LOAD BALANCING =============== 4213.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4213.33 LDB: ============= START OF LOAD BALANCING ============== 4213.59 LDB: Largest compute 5797 load 0.024761 is 20.7% of average load 0.119493 LDB: Average compute 0.001364 is 1.1% of average load 0.119493 LDB: TIME 4213.59 LOAD: AVG 0.119493 MAX 0.178044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.016 MB LDB: TIME 4213.59 LOAD: AVG 0.119493 MAX 0.178044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.125 MB LDB: TIME 4213.59 LOAD: AVG 0.119493 MAX 0.178044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.125 MB LDB: ============== END OF LOAD BALANCING =============== 4213.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4213.6 PRESSURE: 1621000 -242.108 -90.5952 15.6569 -90.5958 -45.4881 -30.6704 15.6571 -30.6706 -169.999 GPRESSURE: 1621000 -155.505 -79.803 9.8523 -19.1833 -65.1068 -22.162 -11.7637 -43.2762 -146.326 PRESSAVG: 1621000 21.4911 -15.0436 5.63597 -15.0437 23.5053 13.4289 5.63591 13.4289 -50.6046 GPRESSAVG: 1621000 21.5109 -15.4181 5.47512 -15.174 23.468 13.7279 5.79471 13.2769 -50.2279 TIMING: 1621000 CPU: 4211.9, 0.00259879/step Wall: 4211.9, 0.00259879/step, 6.04868 hours remaining, 206.570312 MB of memory in use. ENERGY: 1621000 641.3929 1923.3658 1832.8146 107.2542 -212651.7994 17958.9444 0.0000 0.0000 34489.1200 -155698.9075 298.5750 -190188.0275 -155599.5005 300.0092 -152.5317 -122.3127 564894.8475 -1.8694 -1.7497 PRESSURE: 1622000 -2.88951 -130.427 -43.4951 -130.429 -139.451 -38.4172 -43.497 -38.4169 -95.9222 GPRESSURE: 1622000 24.7524 -178.145 -14.8758 -108.045 -46.6609 -66.761 49.1398 -56.579 -119.347 PRESSAVG: 1622000 16.8396 9.08978 -10.1977 9.08977 -8.12689 0.357103 -10.1977 0.357058 -16.8665 GPRESSAVG: 1622000 16.8098 9.06505 -10.6209 9.23135 -7.90638 -0.295286 -9.6971 0.744086 -17.2231 TIMING: 1622000 CPU: 4214.5, 0.00259729/step Wall: 4214.5, 0.00259729/step, 6.04448 hours remaining, 206.773438 MB of memory in use. ENERGY: 1622000 633.6671 1909.2213 1818.2438 102.2845 -212315.2771 17910.0196 0.0000 0.0000 34820.8559 -155120.9849 301.4468 -189941.8408 -155029.7479 300.0976 -79.4208 -47.0852 563076.1957 -2.7179 -2.7732 PRESSURE: 1623000 -160.646 -93.1455 -52.7723 -93.1449 126.197 -14.2142 -52.7724 -14.2131 -143.58 GPRESSURE: 1623000 -111.589 -92.6678 -93.3271 -149.276 165.322 -13.4243 7.93953 -54.875 -128.821 PRESSAVG: 1623000 -2.17977 32.9426 -1.93741 32.9425 27.5963 -16.1357 -1.9374 -16.1357 -5.94295 GPRESSAVG: 1623000 -2.34424 32.8694 -1.63602 32.8256 27.7854 -15.8805 -2.23723 -16.6332 -5.79265 TIMING: 1623000 CPU: 4217.1, 0.00259887/step Wall: 4217.1, 0.00259887/step, 6.04742 hours remaining, 206.773438 MB of memory in use. ENERGY: 1623000 645.1057 1859.7906 1840.6505 104.9851 -213177.9698 18138.4012 0.0000 0.0000 34941.8280 -155647.2087 302.4941 -190589.0367 -155554.0809 300.8419 -59.3429 -25.0293 560992.7269 6.4912 6.5495 PRESSURE: 1624000 14.123 99.2042 -168.68 99.2037 -100.069 52.871 -168.681 52.8709 -149.077 GPRESSURE: 1624000 28.5435 162.783 -255.961 74.3747 -82.3045 108.637 -62.6259 -62.7091 -77.9856 PRESSAVG: 1624000 -11.6632 -6.26422 12.5176 -6.26426 13.4401 -13.6994 12.5176 -13.6995 -5.62395 GPRESSAVG: 1624000 -11.9035 -6.30235 12.4512 -5.79949 13.5666 -13.5949 12.3791 -13.6879 -5.6937 TIMING: 1624000 CPU: 4219.68, 0.00258534/step Wall: 4219.68, 0.00258534/step, 6.01523 hours remaining, 206.773438 MB of memory in use. ENERGY: 1624000 622.3004 1857.9567 1843.2140 110.8038 -212881.5546 18053.7595 0.0000 0.0000 34494.7312 -155898.7890 298.6235 -190393.5203 -155809.4875 299.8686 -78.3410 -43.9155 561572.8277 -1.2824 -1.3435 LDB: ============= START OF LOAD BALANCING ============== 4223.71 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4223.71 LDB: =============== DONE WITH MIGRATION ================ 4223.71 LDB: ============= START OF LOAD BALANCING ============== 4223.97 LDB: Largest compute 5797 load 0.023927 is 20.0% of average load 0.119417 LDB: Average compute 0.001366 is 1.1% of average load 0.119417 LDB: TIME 4223.97 LOAD: AVG 0.119417 MAX 0.175413 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.234 MB LDB: TIME 4223.97 LOAD: AVG 0.119417 MAX 0.175413 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.312 MB LDB: TIME 4223.97 LOAD: AVG 0.119417 MAX 0.175413 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.312 MB LDB: ============== END OF LOAD BALANCING =============== 4223.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4223.98 PRESSURE: 1625000 238.304 46.4004 -238.422 46.401 -210.429 -24.3141 -238.423 -24.3134 85.8458 GPRESSURE: 1625000 262.238 82.8971 -311.445 -14.5909 -165.702 -83.8695 -261.997 25.7538 117.057 PRESSAVG: 1625000 66.8739 30.1197 -4.11315 30.1197 -29.6283 28.0418 -4.11315 28.0418 -45.6551 GPRESSAVG: 1625000 67.0197 30.7116 -3.90675 29.4336 -30.1181 27.9428 -4.04417 28.2206 -45.5531 TIMING: 1625000 CPU: 4222.29, 0.00260521/step Wall: 4222.29, 0.00260521/step, 6.06073 hours remaining, 205.027344 MB of memory in use. ENERGY: 1625000 608.4055 1850.1134 1831.2338 105.8580 -213020.5195 18199.5932 0.0000 0.0000 34530.9884 -155894.3271 298.9374 -190425.3155 -155794.3993 299.5434 37.9070 71.1976 560953.5228 -2.8032 -2.8838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1625000 WRITING COORDINATES TO RESTART FILE AT STEP 1625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1626000 -129.88 166.832 -23.292 166.831 249.415 46.9293 -23.2916 46.9285 -114.772 GPRESSURE: 1626000 -109.592 75.1431 -68.999 116.713 276.356 -24.0143 -30.6097 34.6672 -61.8293 PRESSAVG: 1626000 -20.3537 -8.53386 30.6035 -8.53389 17.4498 39.495 30.6035 39.495 6.10991 GPRESSAVG: 1626000 -20.1337 -8.65462 30.2516 -8.61573 17.358 39.3685 30.6857 39.2679 5.85821 TIMING: 1626000 CPU: 4224.9, 0.00261476/step Wall: 4224.9, 0.00261476/step, 6.08223 hours remaining, 205.027344 MB of memory in use. ENERGY: 1626000 649.8830 1887.3518 1832.0298 99.9006 -212954.7279 18123.4991 0.0000 0.0000 34515.2807 -155846.7827 298.8014 -190362.0634 -155754.9953 298.8279 1.5878 34.9782 561555.0582 1.0687 1.0275 PRESSURE: 1627000 -116.453 -54.7179 243.329 -54.7174 -263.234 -7.5195 243.328 -7.51934 -94.1896 GPRESSURE: 1627000 -147.135 -27.0205 305.671 4.03154 -172.934 -26.0235 255.608 -54.8169 -71.2112 PRESSAVG: 1627000 -31.9903 -30.3572 27.5787 -30.3572 6.14676 16.9105 27.5787 16.9105 31.1052 GPRESSAVG: 1627000 -32.293 -30.0222 28.0304 -30.5357 6.5394 17.0046 27.6392 16.7913 31.0898 TIMING: 1627000 CPU: 4227.49, 0.00258519/step Wall: 4227.49, 0.00258519/step, 6.01273 hours remaining, 205.027344 MB of memory in use. ENERGY: 1627000 630.1324 1913.8119 1825.5572 96.5735 -212691.0241 17908.0150 0.0000 0.0000 34637.7879 -155679.1462 299.8620 -190316.9341 -155589.1540 298.8674 -157.9587 -130.4269 562319.4293 1.7539 1.7787 PRESSURE: 1628000 163.662 43.4698 -73.2306 43.4698 205.337 -121.379 -73.2314 -121.379 -24.5792 GPRESSURE: 1628000 250.136 62.7789 -105.402 -49.8215 193.545 -99.2678 -44.7229 -151.797 -13.3581 PRESSAVG: 1628000 12.9085 -9.68634 -11.6371 -9.68636 24.9153 -24.1254 -11.6371 -24.1254 -34.3847 GPRESSAVG: 1628000 13.0147 -9.98721 -11.951 -9.71906 24.4967 -24.2789 -11.726 -24.0352 -34.185 TIMING: 1628000 CPU: 4230.06, 0.00257864/step Wall: 4230.06, 0.00257864/step, 5.99678 hours remaining, 205.027344 MB of memory in use. ENERGY: 1628000 667.0093 1893.5170 1835.1251 113.6531 -213033.2242 18235.9676 0.0000 0.0000 34608.4602 -155679.4921 299.6081 -190287.9523 -155588.5616 299.2792 114.8065 143.4409 561047.6644 1.1463 1.1088 LDB: ============= START OF LOAD BALANCING ============== 4234.09 LDB: ============== END OF LOAD BALANCING =============== 4234.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4234.09 LDB: ============= START OF LOAD BALANCING ============== 4234.35 LDB: Largest compute 5797 load 0.024834 is 20.8% of average load 0.119496 LDB: Average compute 0.001369 is 1.1% of average load 0.119496 LDB: TIME 4234.36 LOAD: AVG 0.119496 MAX 0.175733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 4234.36 LOAD: AVG 0.119496 MAX 0.175733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.082 MB LDB: TIME 4234.36 LOAD: AVG 0.119496 MAX 0.175733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.082 MB LDB: ============== END OF LOAD BALANCING =============== 4234.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4234.36 PRESSURE: 1629000 -21.7625 75.5963 48.2265 75.5962 -18.9377 5.25296 48.2272 5.25319 79.9236 GPRESSURE: 1629000 7.56112 80.182 60.7863 117.804 -1.96523 6.19098 95.9162 -22.2265 128.732 PRESSAVG: 1629000 -11.2251 4.2717 -16.9575 4.27172 -45.0751 6.99311 -16.9575 6.9931 54.6397 GPRESSAVG: 1629000 -11.2214 4.08152 -16.7226 4.62273 -45.0058 7.24194 -16.739 7.24179 54.6283 TIMING: 1629000 CPU: 4232.66, 0.00259626/step Wall: 4232.66, 0.00259626/step, 6.03704 hours remaining, 205.539062 MB of memory in use. ENERGY: 1629000 626.7826 1902.5003 1839.6293 106.1803 -212932.6157 18059.9649 0.0000 0.0000 34760.2664 -155637.2918 300.9223 -190397.5582 -155544.8367 300.1009 13.0745 44.7759 562676.0181 -0.5535 -0.5330 PRESSURE: 1630000 274.001 -129.998 31.1693 -129.998 236.32 -112.471 31.1707 -112.472 -195.233 GPRESSURE: 1630000 331.824 -93.6929 25.8988 -179.898 200.083 -62.3519 20.5691 -87.2744 -125.319 PRESSAVG: 1630000 26.3933 -41.5448 -7.40662 -41.5449 4.65215 1.72472 -7.40665 1.72472 -11.3471 GPRESSAVG: 1630000 26.2993 -41.6168 -7.51754 -41.3752 5.00115 2.48417 -7.41267 1.3498 -11.544 TIMING: 1630000 CPU: 4235.25, 0.0025915/step Wall: 4235.25, 0.0025915/step, 6.02523 hours remaining, 206.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630000 634.5583 1840.5717 1838.7837 98.6111 -213295.8466 18386.4993 0.0000 0.0000 34645.2160 -155851.6064 299.9263 -190496.8225 -155756.9695 299.3560 105.0292 135.5291 560882.7931 6.5661 6.5855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1630000 WRITING COORDINATES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1631000 202.996 64.2683 87.2043 64.2685 225.22 -151.978 87.2045 -151.978 121.123 GPRESSURE: 1631000 206.297 51.9299 31.5191 111.319 264.62 -209.646 40.1834 -91.9964 179.196 PRESSAVG: 1631000 3.53775 -13.3213 -12.101 -13.3213 -22.5593 3.08673 -12.101 3.08674 15.357 GPRESSAVG: 1631000 3.781 -13.2536 -12.0288 -13.7063 -22.7778 2.41037 -12.3122 3.66806 15.4772 TIMING: 1631000 CPU: 4237.93, 0.00267372/step Wall: 4237.93, 0.00267372/step, 6.21565 hours remaining, 206.125000 MB of memory in use. ENERGY: 1631000 622.5176 1878.5552 1831.1075 111.2286 -213057.8666 18396.4244 0.0000 0.0000 34492.4180 -155725.6152 298.6035 -190218.0332 -155637.2601 298.7671 183.1131 216.7042 562120.8367 -1.2215 -1.1732 PRESSURE: 1632000 -205.131 92.4466 -33.8238 92.4471 -33.8792 -95.666 -33.8238 -95.6666 143.007 GPRESSURE: 1632000 -164.313 115.287 6.83412 68.6787 7.38887 -85.3692 -15.59 -32.6115 162.877 PRESSAVG: 1632000 1.92347 41.9281 -9.02133 41.9281 -0.996641 -19.954 -9.02133 -19.9539 -5.90496 GPRESSAVG: 1632000 1.79553 41.7239 -8.90553 42.53 -0.961466 -20.0161 -8.98092 -19.6942 -5.78549 TIMING: 1632000 CPU: 4240.51, 0.00258101/step Wall: 4240.51, 0.00258101/step, 5.9994 hours remaining, 206.125000 MB of memory in use. ENERGY: 1632000 665.9604 1870.2834 1847.0145 119.7021 -212672.1353 18027.7751 0.0000 0.0000 34802.9149 -155338.4850 301.2915 -190141.3999 -155248.4067 299.7948 -32.0008 1.9844 561728.2649 -1.6594 -1.6505 LDB: ============= START OF LOAD BALANCING ============== 4244.54 LDB: ============== END OF LOAD BALANCING =============== 4244.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4244.54 LDB: ============= START OF LOAD BALANCING ============== 4244.8 LDB: Largest compute 5797 load 0.024561 is 20.6% of average load 0.119475 LDB: Average compute 0.001368 is 1.1% of average load 0.119475 LDB: TIME 4244.8 LOAD: AVG 0.119475 MAX 0.173387 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.246 MB LDB: TIME 4244.8 LOAD: AVG 0.119475 MAX 0.173387 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.246 MB LDB: TIME 4244.8 LOAD: AVG 0.119475 MAX 0.173387 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4244.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4244.81 PRESSURE: 1633000 66.1423 -94.3807 -31.5056 -94.38 -164.749 16.0163 -31.5058 16.0163 -123.862 GPRESSURE: 1633000 119.141 -34.0089 -6.9239 -89.3491 -121.432 75.2133 -68.8153 -116.923 -114.578 PRESSAVG: 1633000 14.4438 31.4329 9.2232 31.4329 -12.9504 14.8969 9.22324 14.8968 3.52279 GPRESSAVG: 1633000 14.5186 31.3941 8.94543 30.7386 -12.7335 15.3779 8.77615 14.0852 3.28864 TIMING: 1633000 CPU: 4243.12, 0.00260998/step Wall: 4243.12, 0.00260998/step, 6.06603 hours remaining, 205.398438 MB of memory in use. ENERGY: 1633000 608.3057 1890.7607 1843.8558 104.0397 -212628.7288 17891.4051 0.0000 0.0000 34553.7172 -155736.6446 299.1342 -190290.3618 -155644.5440 299.8412 -74.1565 -38.9565 561833.8100 1.6721 1.6912 PRESSURE: 1634000 174.619 -78.8716 -114.773 -78.8704 60.794 26.5462 -114.775 26.5478 189.593 GPRESSURE: 1634000 212.407 -139.145 -13.9971 -25.1867 97.6453 9.44797 -95.9962 106.558 219.589 PRESSAVG: 1634000 11.6949 -18.9406 -11.0089 -18.9406 -9.16513 -1.56196 -11.0089 -1.56192 12.2921 GPRESSAVG: 1634000 11.7105 -18.7913 -10.8963 -18.766 -9.48087 -1.97773 -10.8976 -1.04374 12.4707 TIMING: 1634000 CPU: 4245.7, 0.00258614/step Wall: 4245.7, 0.00258614/step, 6.0099 hours remaining, 205.398438 MB of memory in use. ENERGY: 1634000 639.1079 1870.8370 1815.1612 110.4796 -213163.7307 18412.5926 0.0000 0.0000 34619.5891 -155695.9632 299.7044 -190315.5523 -155609.3560 299.1048 141.6687 176.5472 563506.8863 4.9406 4.9001 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1635000 WRITING COORDINATES TO RESTART FILE AT STEP 1635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1635000 238.752 65.8013 -96.7646 65.8009 77.9124 84.7023 -96.7647 84.701 254.653 GPRESSURE: 1635000 224.78 54.098 -161.246 155.472 177.492 107.641 -65.3397 91.8753 256.424 PRESSAVG: 1635000 -9.01236 23.9595 6.73234 23.9596 22.1366 0.630597 6.73235 0.630588 -8.74441 GPRESSAVG: 1635000 -9.13754 24.2067 6.64627 24.3048 22.5084 0.374608 6.85691 0.651021 -8.73039 TIMING: 1635000 CPU: 4248.34, 0.0026337/step Wall: 4248.34, 0.0026337/step, 6.11969 hours remaining, 205.523438 MB of memory in use. ENERGY: 1635000 651.6371 1874.2396 1823.7158 105.8241 -213387.7336 18686.6524 0.0000 0.0000 34814.3392 -155431.3254 301.3904 -190245.6646 -155333.8053 299.4609 190.4390 219.5654 563903.2050 1.4600 1.5468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1635000 PRESSURE: 1636000 386.6 -34.0541 73.8236 -34.0544 225.564 -69.2245 73.8241 -69.2258 164.38 GPRESSURE: 1636000 419.82 -57.8077 116.912 -50.5976 270.89 -66.685 20.4185 -67.2984 182.417 PRESSAVG: 1636000 20.2255 -4.82888 2.26241 -4.82886 14.5203 15.3879 2.2624 15.3879 -28.2814 GPRESSAVG: 1636000 20.4509 -5.00472 2.2018 -4.79209 14.3096 15.5667 2.29906 15.3134 -28.1644 TIMING: 1636000 CPU: 4250.92, 0.0025824/step Wall: 4250.92, 0.0025824/step, 5.99977 hours remaining, 205.523438 MB of memory in use. ENERGY: 1636000 627.7966 1861.1977 1845.1235 107.2065 -213226.4491 18557.9394 0.0000 0.0000 34627.8392 -155599.3462 299.7759 -190227.1854 -155504.1161 300.2515 258.8478 291.0422 561449.4537 2.1548 2.1987 LDB: ============= START OF LOAD BALANCING ============== 4254.94 LDB: ============== END OF LOAD BALANCING =============== 4254.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4254.95 LDB: ============= START OF LOAD BALANCING ============== 4255.21 LDB: Largest compute 5797 load 0.024421 is 20.4% of average load 0.119507 LDB: Average compute 0.001366 is 1.1% of average load 0.119507 LDB: TIME 4255.21 LOAD: AVG 0.119507 MAX 0.172147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.07 MB LDB: TIME 4255.21 LOAD: AVG 0.119507 MAX 0.172147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.184 MB LDB: TIME 4255.21 LOAD: AVG 0.119507 MAX 0.172147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.184 MB LDB: ============== END OF LOAD BALANCING =============== 4255.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4255.22 PRESSURE: 1637000 -130.68 118.748 -255.204 118.748 133.711 -59.5649 -255.204 -59.5652 81.2983 GPRESSURE: 1637000 -103.005 133.602 -215.543 113.927 120.545 -41.4577 -303.744 -38.3817 169.268 PRESSAVG: 1637000 -34.9898 -4.32092 -9.45553 -4.32098 65.1353 -23.9376 -9.4555 -23.9375 -20.8762 GPRESSAVG: 1637000 -35.0715 -4.42555 -9.41453 -4.20487 65.1358 -24.2304 -9.57564 -23.7583 -20.8383 TIMING: 1637000 CPU: 4253.53, 0.00260605/step Wall: 4253.53, 0.00260605/step, 6.05401 hours remaining, 205.843750 MB of memory in use. ENERGY: 1637000 643.7968 1897.3281 1839.0781 94.6937 -212641.5099 18172.7947 0.0000 0.0000 34508.3030 -155485.5154 298.7410 -189993.8184 -155391.3665 299.1133 28.1098 62.2690 563273.2079 3.0898 3.0754 PRESSURE: 1638000 138.622 -80.2439 29.5817 -80.2435 -185.863 -132.16 29.5823 -132.159 262.654 GPRESSURE: 1638000 176.79 -68.2677 -54.7685 -77.9042 -118.994 -129.159 58.0941 -104.496 247.06 PRESSAVG: 1638000 -10.5244 15.4005 3.31101 15.4005 0.522269 -21.7467 3.31103 -21.7467 9.46348 GPRESSAVG: 1638000 -10.3548 15.2299 3.10169 15.4952 0.70247 -21.8435 3.41724 -21.7755 9.31212 TIMING: 1638000 CPU: 4256.11, 0.00258501/step Wall: 4256.11, 0.00258501/step, 6.0044 hours remaining, 205.843750 MB of memory in use. ENERGY: 1638000 652.3474 1879.7317 1793.1610 105.0494 -213079.8377 18272.1293 0.0000 0.0000 34791.2725 -155586.1463 301.1907 -190377.4188 -155494.1180 299.6527 71.8044 101.6189 562499.7384 -0.1796 -0.1134 PRESSURE: 1639000 44.5654 -246.706 -87.693 -246.705 -161.967 -35.873 -87.6928 -35.8724 -156.339 GPRESSURE: 1639000 42.9406 -289.734 -121.647 -216.564 -157.127 -69.443 -48.8878 -75.4565 -69.8515 PRESSAVG: 1639000 14.8583 17.5044 -5.80974 17.5044 -27.2171 -38.4183 -5.80975 -38.4183 11.4195 GPRESSAVG: 1639000 14.8388 18.1506 -5.51703 16.8318 -27.2091 -37.5344 -6.12873 -38.5474 11.0712 TIMING: 1639000 CPU: 4258.7, 0.00258499/step Wall: 4258.7, 0.00258499/step, 6.00363 hours remaining, 205.843750 MB of memory in use. ENERGY: 1639000 648.0484 1951.5973 1821.4414 117.2182 -212793.6782 18197.8813 0.0000 0.0000 34359.6499 -155697.8417 297.4541 -190057.4916 -155601.6777 299.7059 -91.2466 -61.3461 563735.5111 -0.3131 -0.4330 PRESSURE: 1640000 -20.9642 152.735 -152.385 152.736 -254.796 216.907 -152.386 216.909 -88.5983 GPRESSURE: 1640000 -9.17328 118.404 -201.967 154.843 -215.056 142.659 -110.804 216.179 -34.504 PRESSAVG: 1640000 4.9481 -0.0268845 1.21234 -0.0268429 7.644 11.31 1.21232 11.31 -15.5202 GPRESSAVG: 1640000 4.90548 -0.92623 0.86823 0.0578167 7.4215 10.7467 1.44771 11.4429 -15.2865 TIMING: 1640000 CPU: 4261.28, 0.00258662/step Wall: 4261.28, 0.00258662/step, 6.0067 hours remaining, 205.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640000 686.7078 1877.7682 1835.4961 109.8556 -212433.3546 17909.0234 0.0000 0.0000 34590.3955 -155424.1080 299.4517 -190014.5035 -155328.3125 299.4198 -121.4530 -86.2446 564082.1278 -0.9760 -0.9865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1640000 WRITING COORDINATES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4265.33 LDB: ============== END OF LOAD BALANCING =============== 4265.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4265.33 LDB: ============= START OF LOAD BALANCING ============== 4265.59 LDB: Largest compute 5797 load 0.023537 is 19.7% of average load 0.119459 LDB: Average compute 0.001359 is 1.1% of average load 0.119459 LDB: TIME 4265.59 LOAD: AVG 0.119459 MAX 0.176207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.805 MB LDB: TIME 4265.59 LOAD: AVG 0.119459 MAX 0.176207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.824 MB LDB: TIME 4265.59 LOAD: AVG 0.119459 MAX 0.176207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.824 MB LDB: ============== END OF LOAD BALANCING =============== 4265.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4265.6 PRESSURE: 1641000 61.9249 110.126 204.308 110.127 -39.32 81.1985 204.308 81.1987 -177.276 GPRESSURE: 1641000 46.9271 37.2778 167.006 76.4152 -36.5285 79.5424 212.255 77.8936 -68.3176 PRESSAVG: 1641000 -12.3601 -19.285 19.5735 -19.285 0.617686 -12.8593 19.5735 -12.8593 7.08899 GPRESSAVG: 1641000 -12.1806 -19.0348 19.8155 -18.812 0.277543 -12.9372 19.2448 -12.9987 7.05766 TIMING: 1641000 CPU: 4263.91, 0.00262358/step Wall: 4263.91, 0.00262358/step, 6.09182 hours remaining, 203.464844 MB of memory in use. ENERGY: 1641000 628.8969 1826.4494 1844.4084 93.3825 -213115.1637 18341.9449 0.0000 0.0000 34661.2997 -155718.7819 300.0655 -190380.0816 -155623.9493 299.6400 -51.5569 -19.3063 563118.1712 -1.5511 -1.6151 PRESSURE: 1642000 -274.028 -23.4388 8.15543 -23.44 -97.9143 153.072 8.15516 153.072 3.56364 GPRESSURE: 1642000 -258.354 66.1963 66.8228 -59.3376 -35.4963 266.186 -27.2538 64.9891 42.3074 PRESSAVG: 1642000 8.7366 -13.942 16.6439 -13.9421 40.7206 0.333413 16.6439 0.333414 -26.1362 GPRESSAVG: 1642000 8.74128 -13.5598 16.4144 -14.4778 40.8039 0.408705 17.1934 0.562269 -25.9472 TIMING: 1642000 CPU: 4266.49, 0.0025879/step Wall: 4266.49, 0.0025879/step, 6.00825 hours remaining, 203.464844 MB of memory in use. ENERGY: 1642000 632.6666 1856.3917 1809.0415 115.4246 -212580.9665 17842.2107 0.0000 0.0000 34622.0149 -155703.2166 299.7254 -190325.2315 -155602.5617 298.8588 -122.7930 -83.8477 562502.8112 7.7737 7.8660 PRESSURE: 1643000 84.7691 142.439 45.852 142.439 47.777 57.7935 45.852 57.7915 -60.2801 GPRESSURE: 1643000 105.803 141.148 -34.4723 193.307 15.56 117.437 54.1849 -50.2394 60.7767 PRESSAVG: 1643000 5.57744 -0.935945 40.3954 -0.936006 -9.17835 -19.316 40.3954 -19.316 10.7918 GPRESSAVG: 1643000 5.64766 -1.40157 40.5985 -0.836617 -8.91593 -19.4138 40.2677 -19.9152 10.927 TIMING: 1643000 CPU: 4269.07, 0.00257159/step Wall: 4269.07, 0.00257159/step, 5.96965 hours remaining, 203.464844 MB of memory in use. ENERGY: 1643000 667.9567 1843.6861 1837.8909 127.8576 -212762.1985 18051.1350 0.0000 0.0000 34680.4057 -155553.2663 300.2309 -190233.6721 -155459.3111 299.5945 24.0886 60.7132 561475.4492 2.3970 2.5529 PRESSURE: 1644000 -202.514 -210.772 150.555 -210.773 -6.26962 78.0541 150.555 78.0546 -44.9006 GPRESSURE: 1644000 -157.402 -146.452 148.937 -131.735 27.3151 9.36943 109.417 132.365 -4.63879 PRESSAVG: 1644000 9.2879 -9.69993 7.46178 -9.69991 -31.4813 3.62483 7.46181 3.62482 -0.892688 GPRESSAVG: 1644000 9.47221 -9.1544 7.46131 -9.9128 -31.3582 3.71435 7.19049 4.13719 -1.2295 TIMING: 1644000 CPU: 4271.64, 0.00257221/step Wall: 4271.64, 0.00257221/step, 5.97038 hours remaining, 203.464844 MB of memory in use. ENERGY: 1644000 601.4169 1858.9626 1832.7643 94.2689 -212162.2813 17771.4446 0.0000 0.0000 34395.5480 -155607.8758 297.7649 -190003.4238 -155514.6377 299.9608 -84.5614 -44.9085 561805.3784 -7.6954 -7.7052 LDB: ============= START OF LOAD BALANCING ============== 4275.66 LDB: ============== END OF LOAD BALANCING =============== 4275.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4275.66 LDB: ============= START OF LOAD BALANCING ============== 4275.92 LDB: Largest compute 5797 load 0.023889 is 20.0% of average load 0.119462 LDB: Average compute 0.001357 is 1.1% of average load 0.119462 LDB: TIME 4275.93 LOAD: AVG 0.119462 MAX 0.179848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.234 MB LDB: TIME 4275.93 LOAD: AVG 0.119462 MAX 0.179848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: TIME 4275.93 LOAD: AVG 0.119462 MAX 0.179848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: ============== END OF LOAD BALANCING =============== 4275.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4275.93 PRESSURE: 1645000 91.9944 37.1734 115.05 37.1739 27.4564 -98.4654 115.051 -98.4657 117.391 GPRESSURE: 1645000 144.886 52.4279 152.724 33.168 63.7861 -176.72 74.2849 -52.8252 135.016 PRESSAVG: 1645000 -20.2504 -5.18037 6.87194 -5.18035 10.95 -4.51057 6.87196 -4.51057 6.09472 GPRESSAVG: 1645000 -20.2932 -5.18861 6.70723 -5.29248 11.3919 -4.43775 6.52793 -4.47923 5.82937 TIMING: 1645000 CPU: 4274.24, 0.00260211/step Wall: 4274.24, 0.00260211/step, 6.03907 hours remaining, 205.074219 MB of memory in use. ENERGY: 1645000 636.5895 1807.6119 1832.6747 116.0564 -213010.3284 18378.3760 0.0000 0.0000 34548.5416 -155690.4784 299.0894 -190239.0199 -155590.7857 299.4319 78.9472 114.5629 562100.9993 -1.0685 -1.0240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1645000 WRITING COORDINATES TO RESTART FILE AT STEP 1645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1646000 -80.9293 -0.728244 124.045 -0.727748 -536.949 -88.1021 124.044 -88.1017 -200.849 GPRESSURE: 1646000 -2.54185 -90.885 77.8432 40.8753 -487.14 -91.1311 122.945 -48.5767 -241.535 PRESSAVG: 1646000 28.3328 -6.83525 -15.2999 -6.83526 -32.3262 -51.8326 -15.2999 -51.8326 8.60974 GPRESSAVG: 1646000 28.382 -6.82395 -15.1736 -6.88647 -32.5493 -51.5103 -14.9676 -52.2405 8.75597 TIMING: 1646000 CPU: 4276.91, 0.00266612/step Wall: 4276.91, 0.00266612/step, 6.18688 hours remaining, 205.140625 MB of memory in use. ENERGY: 1646000 636.0393 1872.9976 1830.8245 116.0151 -212355.7872 17623.1297 0.0000 0.0000 34374.0428 -155902.7382 297.5787 -190276.7810 -155809.5930 298.8873 -272.9092 -243.7390 562732.4578 1.5388 1.5296 PRESSURE: 1647000 141.676 104.65 -19.3757 104.65 -347.04 78.185 -19.374 78.1843 -63.9093 GPRESSURE: 1647000 164.518 127.334 32.9759 87.063 -329.577 48.08 -31.6482 140.101 -7.18566 PRESSAVG: 1647000 33.7814 8.07571 14.682 8.07568 -53.5204 -34.2206 14.6819 -34.2206 23.7535 GPRESSAVG: 1647000 33.8905 8.29705 14.5741 8.11558 -53.9214 -34.5381 14.9207 -33.9654 23.761 TIMING: 1647000 CPU: 4279.49, 0.00258001/step Wall: 4279.49, 0.00258001/step, 5.98634 hours remaining, 205.140625 MB of memory in use. ENERGY: 1647000 665.8274 1881.9210 1827.7516 113.1873 -213019.1285 18099.4187 0.0000 0.0000 34431.9698 -155999.0527 298.0802 -190431.0224 -155902.6956 298.3056 -89.7577 -57.4146 561712.7578 1.3382 1.2434 PRESSURE: 1648000 154.805 84.925 -25.3141 84.9243 -206.835 -82.9041 -25.3143 -82.9041 106.915 GPRESSURE: 1648000 176.041 81.8131 -4.78901 -7.04939 -125.631 -129.967 -97.8861 -30.3587 115.362 PRESSAVG: 1648000 42.6867 2.09054 -2.08578 2.09056 -33.3596 -14.5935 -2.08578 -14.5935 -8.72616 GPRESSAVG: 1648000 42.4079 2.40446 -1.64396 1.35015 -33.0445 -14.5428 -3.01189 -14.9946 -8.79223 TIMING: 1648000 CPU: 4282.07, 0.00258112/step Wall: 4282.07, 0.00258111/step, 5.98819 hours remaining, 205.140625 MB of memory in use. ENERGY: 1648000 658.4507 1841.8254 1818.8947 92.9302 -213154.8085 18232.2083 0.0000 0.0000 34730.4721 -155780.0271 300.6644 -190510.4992 -155688.1839 298.2800 18.2950 55.2572 560430.6002 0.2003 0.1904 LDB: ============= START OF LOAD BALANCING ============== 4286.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4286.1 LDB: =============== DONE WITH MIGRATION ================ 4286.1 LDB: ============= START OF LOAD BALANCING ============== 4286.36 LDB: Largest compute 5797 load 0.024281 is 20.3% of average load 0.119479 LDB: Average compute 0.001369 is 1.1% of average load 0.119479 LDB: TIME 4286.36 LOAD: AVG 0.119479 MAX 0.17589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.773 MB LDB: TIME 4286.36 LOAD: AVG 0.119479 MAX 0.17589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.777 MB LDB: TIME 4286.36 LOAD: AVG 0.119479 MAX 0.17589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.777 MB LDB: ============== END OF LOAD BALANCING =============== 4286.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4286.37 PRESSURE: 1649000 -166.924 -163.976 0.786094 -163.977 -126.012 53.737 0.786071 53.7371 236.535 GPRESSURE: 1649000 -112.902 -191.681 -8.58822 -97.9468 -113.398 6.77264 3.59185 13.4926 272.158 PRESSAVG: 1649000 -14.3444 37.6333 -14.2963 37.6334 -27.777 23.2192 -14.2963 23.2193 10.431 GPRESSAVG: 1649000 -14.0783 37.5159 -14.5742 37.8873 -27.8821 22.7514 -13.6353 23.5829 10.3198 TIMING: 1649000 CPU: 4284.67, 0.00259853/step Wall: 4284.67, 0.00259853/step, 6.02787 hours remaining, 206.351562 MB of memory in use. ENERGY: 1649000 647.1483 1910.3032 1824.3700 103.4722 -212872.8823 18132.0948 0.0000 0.0000 34638.1244 -155617.3694 299.8649 -190255.4938 -155516.4111 299.3158 -18.8007 15.2863 561916.1625 -10.5635 -10.5469 PRESSURE: 1650000 150.373 60.9969 -24.1654 60.9963 172.36 -114.447 -24.1662 -114.447 3.87669 GPRESSURE: 1650000 172.856 163.003 33.0095 30.858 237.489 -92.3691 7.76112 -23.5186 15.4597 PRESSAVG: 1650000 -6.77238 18.1159 -1.29454 18.1159 -30.7856 10.9986 -1.29456 10.9987 38.643 GPRESSAVG: 1650000 -6.58557 17.4443 -1.32164 18.4772 -30.8352 11.1178 -1.32041 10.5855 38.5259 TIMING: 1650000 CPU: 4287.25, 0.00258832/step Wall: 4287.25, 0.00258832/step, 6.00346 hours remaining, 206.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650000 607.3400 1886.8108 1837.2012 112.2202 -212941.1423 18148.0032 0.0000 0.0000 34352.7312 -155996.8357 297.3942 -190349.5669 -155907.0143 299.3396 108.8698 141.9350 560905.7326 0.3617 0.3684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1650000 WRITING COORDINATES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1651000 -124.48 -171.446 101.811 -171.447 -225.817 -169.97 101.81 -169.97 20.4538 GPRESSURE: 1651000 -103.286 -146.87 83.257 -174.512 -181.158 -217.78 21.0237 -199.292 77.7431 PRESSAVG: 1651000 -28.7211 -2.91935 -21.7421 -2.91936 14.5391 21.064 -21.7421 21.064 14.92 GPRESSAVG: 1651000 -28.8241 -2.37491 -21.7069 -3.18153 14.2084 21.3461 -21.81 21.2526 15.4626 TIMING: 1651000 CPU: 4289.89, 0.00263696/step Wall: 4289.89, 0.00263696/step, 6.11555 hours remaining, 206.679688 MB of memory in use. ENERGY: 1651000 636.4426 1842.9256 1828.5219 95.5701 -213156.9136 18176.4256 0.0000 0.0000 34284.5148 -156292.5129 296.8037 -190577.0277 -156196.2164 298.0314 -109.9479 -68.9003 561154.0588 0.2460 0.2823 PRESSURE: 1652000 121.743 27.613 107.279 27.6141 -158.889 142.126 107.279 142.125 124.028 GPRESSURE: 1652000 96.9273 9.16139 116.398 -6.01307 -54.6451 79.3536 118.323 182.281 146.804 PRESSAVG: 1652000 -31.3618 -36.8245 -7.44521 -36.8245 -28.6825 -30.5572 -7.44521 -30.5572 42.1655 GPRESSAVG: 1652000 -31.167 -36.8925 -7.3652 -36.6422 -28.4932 -30.7284 -7.71566 -30.5191 41.8088 TIMING: 1652000 CPU: 4292.47, 0.00257592/step Wall: 4292.47, 0.00257592/step, 5.97327 hours remaining, 206.679688 MB of memory in use. ENERGY: 1652000 624.3190 1860.5381 1840.6061 110.5762 -213307.1553 18316.3927 0.0000 0.0000 34359.2883 -156195.4349 297.4510 -190554.7232 -156100.5370 297.4049 28.9607 63.0288 559836.7260 -5.9596 -5.9505 LDB: ============= START OF LOAD BALANCING ============== 4296.49 LDB: ============== END OF LOAD BALANCING =============== 4296.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4296.49 LDB: ============= START OF LOAD BALANCING ============== 4296.75 LDB: Largest compute 5797 load 0.023350 is 19.5% of average load 0.119544 LDB: Average compute 0.001360 is 1.1% of average load 0.119544 LDB: TIME 4296.75 LOAD: AVG 0.119544 MAX 0.179255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.375 MB LDB: TIME 4296.75 LOAD: AVG 0.119544 MAX 0.179255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.375 MB LDB: TIME 4296.75 LOAD: AVG 0.119544 MAX 0.179255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4296.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4296.76 PRESSURE: 1653000 -155.055 -78.038 86.4915 -78.0373 -65.8646 -31.8744 86.4916 -31.875 87.9852 GPRESSURE: 1653000 -170.092 -119.88 67.8344 -88.7038 0.92436 13.3188 10.9898 -16.0912 137.036 PRESSAVG: 1653000 17.1491 14.3535 -3.87705 14.3535 -18.2182 0.931752 -3.87707 0.931741 0.884696 GPRESSAVG: 1653000 17.0686 14.1194 -3.87072 14.3057 -18.3389 1.07417 -3.68729 0.715268 1.21922 TIMING: 1653000 CPU: 4295.05, 0.00258285/step Wall: 4295.05, 0.00258285/step, 5.98863 hours remaining, 204.105469 MB of memory in use. ENERGY: 1653000 652.2628 1850.7928 1830.8527 123.5145 -213039.7297 18126.7001 0.0000 0.0000 34563.2524 -155892.3544 299.2167 -190455.6069 -155812.0990 298.2453 -44.3114 -10.7106 562066.8717 -0.0615 -0.0170 PRESSURE: 1654000 -262.815 -3.67646 48.0733 -3.67626 59.4707 25.3618 48.074 25.3616 -225.125 GPRESSURE: 1654000 -239.595 -9.50322 77.385 12.2341 94.8293 -55.6861 26.2528 88.8597 -175.358 PRESSAVG: 1654000 -37.8643 -9.94518 7.02834 -9.94516 7.42288 10.8184 7.02834 10.8184 27.9557 GPRESSAVG: 1654000 -38.0419 -9.63224 6.39886 -9.91093 7.67719 10.6825 7.17528 11.3013 27.9189 TIMING: 1654000 CPU: 4297.62, 0.00257466/step Wall: 4297.62, 0.00257466/step, 5.96892 hours remaining, 204.308594 MB of memory in use. ENERGY: 1654000 646.6696 1950.3056 1839.9132 107.6271 -212452.4276 17788.0162 0.0000 0.0000 34700.1188 -155419.7770 300.4016 -190119.8958 -155325.8224 299.3411 -142.8230 -106.7080 562304.2048 -0.8286 -0.8153 PRESSURE: 1655000 300.399 46.7927 46.8782 46.7925 305.383 132.639 46.878 132.639 -148.892 GPRESSURE: 1655000 295.68 -26.9146 70.3197 68.7435 333.414 150.723 23.2866 109.528 -72.2761 PRESSAVG: 1655000 28.6188 12.5775 -15.8176 12.5774 -16.5372 2.66324 -15.8177 2.66325 19.0498 GPRESSAVG: 1655000 28.899 12.0695 -15.1477 12.8066 -16.6316 2.73846 -16.1612 2.31794 18.9786 TIMING: 1655000 CPU: 4300.2, 0.00257918/step Wall: 4300.2, 0.00257918/step, 5.97867 hours remaining, 204.308594 MB of memory in use. ENERGY: 1655000 631.5252 1850.3987 1815.9767 112.9255 -212720.7966 18186.5798 0.0000 0.0000 34307.2106 -155816.1800 297.0002 -190123.3906 -155722.9171 298.8516 152.2967 185.6058 561177.5727 10.3771 10.4153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1655000 WRITING COORDINATES TO RESTART FILE AT STEP 1655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1656000 239.257 5.22003 -64.4244 5.21983 77.4331 171.119 -64.4248 171.12 -63.517 GPRESSURE: 1656000 320.881 72.72 -123.064 -17.7797 71.5001 253.843 -13.6489 97.7781 -38.0233 PRESSAVG: 1656000 -16.8564 -30.6673 12.2231 -30.6673 47.3796 5.53504 12.2231 5.53502 -14.5581 GPRESSAVG: 1656000 -16.8636 -30.2418 11.5854 -30.9632 47.4691 5.9097 12.3234 5.33549 -14.451 TIMING: 1656000 CPU: 4302.8, 0.00259651/step Wall: 4302.8, 0.00259651/step, 6.01813 hours remaining, 204.308594 MB of memory in use. ENERGY: 1656000 628.8953 1866.1830 1826.7422 110.5168 -212957.4373 18298.5345 0.0000 0.0000 34508.4334 -155718.1321 298.7422 -190226.5655 -155627.4514 298.8664 84.3909 118.1191 561210.0377 5.3217 5.3848 LDB: ============= START OF LOAD BALANCING ============== 4306.83 LDB: ============== END OF LOAD BALANCING =============== 4306.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4306.83 LDB: ============= START OF LOAD BALANCING ============== 4307.09 LDB: Largest compute 5797 load 0.024190 is 20.2% of average load 0.119459 LDB: Average compute 0.001362 is 1.1% of average load 0.119459 LDB: TIME 4307.09 LOAD: AVG 0.119459 MAX 0.181116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.816 MB LDB: TIME 4307.09 LOAD: AVG 0.119459 MAX 0.181116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.871 MB LDB: TIME 4307.09 LOAD: AVG 0.119459 MAX 0.181116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4307.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4307.1 PRESSURE: 1657000 -293.364 -37.4957 -69.0626 -37.496 -276.673 143.247 -69.0625 143.248 -35.7706 GPRESSURE: 1657000 -262.067 -73.6463 -86.3309 -70.1015 -247.555 167.219 -77.0772 208.215 -10.1286 PRESSAVG: 1657000 42.31 -6.24777 -7.00355 -6.24775 -8.89575 -8.43994 -7.00354 -8.43997 -15.5369 GPRESSAVG: 1657000 42.1143 -6.31627 -6.41449 -6.20866 -8.77836 -8.73086 -7.15943 -8.30024 -15.5834 TIMING: 1657000 CPU: 4305.41, 0.00261189/step Wall: 4305.41, 0.00261189/step, 6.05305 hours remaining, 204.558594 MB of memory in use. ENERGY: 1657000 657.2303 1924.8439 1829.0951 105.9932 -212512.2293 17927.6123 0.0000 0.0000 34679.3720 -155388.0825 300.2220 -190067.4545 -155290.4365 299.7477 -201.9361 -173.2504 563229.3424 5.9591 5.9175 PRESSURE: 1658000 182.168 17.6016 115.845 17.6017 205.828 38.9384 115.845 38.9361 -92.1485 GPRESSURE: 1658000 236.508 55.4858 148.914 -50.7133 221.659 54.4611 148.544 32.7422 -63.6599 PRESSAVG: 1658000 1.72405 -2.01444 3.93273 -2.01443 -38.1317 -19.8047 3.93274 -19.8048 29.8685 GPRESSAVG: 1658000 1.69129 -1.8382 3.47377 -1.75178 -38.3917 -19.4758 3.80406 -20.0612 30.216 TIMING: 1658000 CPU: 4308, 0.00258698/step Wall: 4308, 0.00258698/step, 5.99462 hours remaining, 204.816406 MB of memory in use. ENERGY: 1658000 673.3567 1879.6312 1804.9983 113.9385 -213230.8458 18386.0685 0.0000 0.0000 34664.3707 -155708.4818 300.0921 -190372.8525 -155614.8679 300.2302 98.6158 131.5025 561794.5200 -2.1797 -2.1615 PRESSURE: 1659000 48.1219 64.0841 -32.2441 64.0851 55.3015 -20.7939 -32.2444 -20.7925 16.6792 GPRESSURE: 1659000 45.8727 38.1512 32.3751 29.7622 128.47 99.5486 -82.0199 -44.5558 47.6285 PRESSAVG: 1659000 -10.2362 2.07239 20.4291 2.07239 1.969 25.7984 20.429 25.7984 7.25779 GPRESSAVG: 1659000 -10.0108 1.87401 21.0332 1.964 2.05931 26.1521 20.2476 25.6329 7.08018 TIMING: 1659000 CPU: 4310.59, 0.00259175/step Wall: 4310.59, 0.00259175/step, 6.00495 hours remaining, 204.816406 MB of memory in use. ENERGY: 1659000 641.0273 1879.6120 1834.8087 98.3431 -213228.3214 18373.8447 0.0000 0.0000 34921.7036 -155478.9819 302.3199 -190400.6855 -155380.7795 299.3466 40.0342 73.9906 562217.1065 -0.3365 -0.2904 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1660000 WRITING COORDINATES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1660000 -244.514 -122.576 -146.075 -122.576 -225.462 5.53366 -146.074 5.53354 -284.944 GPRESSURE: 1660000 -217.423 -77.7573 -82.774 -162.945 -165.499 -67.7534 -87.2731 38.2907 -271.311 PRESSAVG: 1660000 11.1817 15.727 -1.33023 15.727 -3.19619 10.7187 -1.33025 10.7187 5.50755 GPRESSAVG: 1660000 11.1442 15.7089 -1.19391 16.0108 -3.04216 10.4176 -1.11301 10.6379 5.27813 TIMING: 1660000 CPU: 4313.26, 0.00266852/step Wall: 4313.26, 0.00266852/step, 6.18208 hours remaining, 204.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660000 670.3521 1854.3387 1851.5780 94.6373 -212272.2049 17774.7350 0.0000 0.0000 34566.9071 -155459.6568 299.2484 -190026.5639 -155363.8830 299.8276 -251.6402 -218.0776 561322.6060 4.4977 4.4601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1660000 WRITING VELOCITIES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4317.29 LDB: ============== END OF LOAD BALANCING =============== 4317.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4317.29 LDB: ============= START OF LOAD BALANCING ============== 4317.55 LDB: Largest compute 5797 load 0.023999 is 20.1% of average load 0.119488 LDB: Average compute 0.001360 is 1.1% of average load 0.119488 LDB: TIME 4317.56 LOAD: AVG 0.119488 MAX 0.176126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.129 MB LDB: TIME 4317.56 LOAD: AVG 0.119488 MAX 0.176126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.199 MB LDB: TIME 4317.56 LOAD: AVG 0.119488 MAX 0.176126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4317.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4317.56 PRESSURE: 1661000 25.4609 -147.349 0.612219 -147.349 -113.856 -78.056 0.612567 -78.0542 -398.056 GPRESSURE: 1661000 38.7303 -115.997 0.924768 -61.4993 -76.0886 -56.3681 -41.1131 -48.9305 -343.128 PRESSAVG: 1661000 -6.716 21.1478 -16.5356 21.1478 6.86376 -20.9829 -16.5355 -20.9829 15.0622 GPRESSAVG: 1661000 -7.00204 21.6807 -16.8932 21.3407 6.72358 -21.059 -16.37 -21.0775 15.4421 TIMING: 1661000 CPU: 4315.87, 0.00260993/step Wall: 4315.87, 0.00260993/step, 6.04562 hours remaining, 204.750000 MB of memory in use. ENERGY: 1661000 636.8303 1870.6988 1812.7085 107.9230 -212547.9872 17741.4417 0.0000 0.0000 34658.0641 -155720.3206 300.0375 -190378.3847 -155631.5209 299.1450 -162.1504 -126.8288 561623.6672 5.0700 5.0545 PRESSURE: 1662000 -23.784 -22.7225 58.7931 -22.7215 -278.108 6.92893 58.7925 6.92922 -230.688 GPRESSURE: 1662000 -15.9162 -16.0221 117.875 -35.5004 -213.675 33.5045 127.478 -13.7887 -193.949 PRESSAVG: 1662000 -2.91017 -4.20435 -20.7181 -4.20435 29.0782 -1.88247 -20.718 -1.88245 -19.9131 GPRESSAVG: 1662000 -3.10369 -4.364 -20.56 -4.47912 29.4898 -1.82254 -21.036 -1.5687 -20.1362 TIMING: 1662000 CPU: 4318.46, 0.00258787/step Wall: 4318.46, 0.00258787/step, 5.99379 hours remaining, 204.750000 MB of memory in use. ENERGY: 1662000 658.5191 1880.5682 1813.7587 107.6172 -213147.8899 18159.8039 0.0000 0.0000 34450.5547 -156077.0680 298.2411 -190527.6227 -155981.4127 298.4692 -177.5269 -141.1800 562041.3304 2.0850 2.0833 PRESSURE: 1663000 -139.864 -100.438 -113.645 -100.437 50.7219 80.0888 -113.646 80.0881 -112.595 GPRESSURE: 1663000 -123.941 -26.3353 -53.1933 -38.6702 95.9038 64.0759 -53.8699 39.3505 -84.0516 PRESSAVG: 1663000 -10.8333 -10.5141 -15.5265 -10.5141 -30.6679 -13.9539 -15.5265 -13.9539 40.8194 GPRESSAVG: 1663000 -10.4619 -10.6729 -15.4322 -10.2057 -31.2306 -14.2386 -15.5154 -13.6411 40.95 TIMING: 1663000 CPU: 4321.05, 0.00259279/step Wall: 4321.05, 0.00259279/step, 6.00448 hours remaining, 204.750000 MB of memory in use. ENERGY: 1663000 621.0631 1896.9887 1823.4940 101.8416 -213405.4543 18203.0066 0.0000 0.0000 34330.8785 -156428.1818 297.2051 -190759.0603 -156337.4827 297.7677 -67.2456 -37.3631 561752.1141 -0.2273 -0.2475 PRESSURE: 1664000 -10.5635 -13.3047 -48.0859 -13.3052 136.824 74.2087 -48.0846 74.2093 -167.919 GPRESSURE: 1664000 -21.3641 17.0674 -43.6503 25.23 200.224 34.187 -25.3127 180.777 -120.392 PRESSAVG: 1664000 13.4315 27.9502 -14.5456 27.9502 17.1912 -3.58966 -14.5457 -3.58964 -14.3851 GPRESSAVG: 1664000 13.1183 28.2726 -14.5342 27.8517 17.3552 -3.12729 -14.6511 -3.84639 -14.3124 TIMING: 1664000 CPU: 4323.63, 0.00258097/step Wall: 4323.63, 0.00258097/step, 5.97637 hours remaining, 204.750000 MB of memory in use. ENERGY: 1664000 657.9364 1902.3114 1833.9872 107.9381 -212958.8205 18132.0979 0.0000 0.0000 34652.2176 -155672.3319 299.9869 -190324.5495 -155580.7482 299.0318 -13.8863 19.4892 561539.2704 5.4125 5.3870 LDB: ============= START OF LOAD BALANCING ============== 4327.66 LDB: ============== END OF LOAD BALANCING =============== 4327.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4327.66 LDB: ============= START OF LOAD BALANCING ============== 4327.92 LDB: Largest compute 5797 load 0.024106 is 20.2% of average load 0.119467 LDB: Average compute 0.001363 is 1.1% of average load 0.119467 LDB: TIME 4327.92 LOAD: AVG 0.119467 MAX 0.17549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.434 MB LDB: TIME 4327.92 LOAD: AVG 0.119467 MAX 0.17549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.512 MB LDB: TIME 4327.92 LOAD: AVG 0.119467 MAX 0.17549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.512 MB LDB: ============== END OF LOAD BALANCING =============== 4327.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4327.93 PRESSURE: 1665000 -180.512 -53.9587 175.267 -53.9577 -41.2041 81.5188 175.266 81.519 54.7696 GPRESSURE: 1665000 -102.213 -26.7299 151.849 -69.9309 27.6324 12.5502 133.924 258.192 15.9012 PRESSAVG: 1665000 11.8495 18.4927 21.7612 18.4928 13.4677 -19.4527 21.7612 -19.4526 -9.01298 GPRESSAVG: 1665000 12.0449 17.9975 21.5852 18.273 13.3332 -19.542 21.6575 -18.9699 -8.964 TIMING: 1665000 CPU: 4326.23, 0.0025955/step Wall: 4326.23, 0.0025955/step, 6.0093 hours remaining, 204.257812 MB of memory in use. ENERGY: 1665000 664.9016 1905.6388 1804.9129 118.2478 -212843.8020 18175.7899 0.0000 0.0000 34350.6320 -155823.6792 297.3761 -190174.3111 -155728.8356 299.3968 -55.6488 -19.5599 563063.6719 5.4347 5.4714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1665000 WRITING COORDINATES TO RESTART FILE AT STEP 1665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1666000 -44.3243 -206.424 23.4259 -206.423 -18.469 17.0603 23.4249 17.0606 107.276 GPRESSURE: 1666000 8.25337 -173.654 53.0098 -197.889 -25.186 -35.1706 -11.2453 19.1902 159.61 PRESSAVG: 1666000 -8.69666 -1.68877 14.5476 -1.68879 4.41987 4.20336 14.5476 4.20338 14.0949 GPRESSAVG: 1666000 -8.6387 -1.1086 14.7543 -1.95406 4.46681 4.16357 15.0558 3.34071 13.887 TIMING: 1666000 CPU: 4328.86, 0.0026346/step Wall: 4328.86, 0.0026346/step, 6.09911 hours remaining, 204.257812 MB of memory in use. ENERGY: 1666000 656.6987 1861.7173 1836.8691 113.3296 -213138.3310 18348.5239 0.0000 0.0000 34727.1436 -155594.0488 300.6356 -190321.1924 -155500.1856 298.9706 14.8275 47.5590 563570.7035 3.2727 3.2384 PRESSURE: 1667000 -52.1489 -50.0937 -28.6091 -50.0948 -23.2594 152.086 -28.6088 152.086 75.8679 GPRESSURE: 1667000 34.4182 -52.8173 -74.7103 -44.4996 -13.4653 121.465 -100.686 102.916 77.4875 PRESSAVG: 1667000 -4.35129 -0.362098 12.0401 -0.362065 -4.80169 2.48265 12.0401 2.48267 27.2182 GPRESSAVG: 1667000 -4.34048 -0.835287 12.0312 -0.258307 -4.43765 2.7679 12.0153 2.9789 26.8786 TIMING: 1667000 CPU: 4331.45, 0.00258648/step Wall: 4331.45, 0.00258648/step, 5.98698 hours remaining, 204.257812 MB of memory in use. ENERGY: 1667000 632.4874 1839.1763 1847.5539 106.7048 -213076.2929 18222.6302 0.0000 0.0000 34844.3252 -155583.4151 301.6500 -190427.7403 -155484.6856 299.4586 0.1532 32.8135 563361.0802 6.0218 6.0335 PRESSURE: 1668000 189.717 65.4235 -110.468 65.4241 247.059 -52.0119 -110.468 -52.0106 -146.1 GPRESSURE: 1668000 208.192 -26.7709 -124.968 104.712 294.746 -56.3234 -77.6936 -82.6515 -120.425 PRESSAVG: 1668000 -18.0275 -6.04412 -8.27007 -6.0441 -3.32981 -15.2062 -8.27004 -15.2062 26.4604 GPRESSAVG: 1668000 -17.9379 -6.32865 -8.31819 -6.12285 -3.51114 -14.5383 -8.48801 -15.3285 26.518 TIMING: 1668000 CPU: 4334.03, 0.00257964/step Wall: 4334.03, 0.00257964/step, 5.97043 hours remaining, 204.257812 MB of memory in use. ENERGY: 1668000 634.6022 1926.1069 1822.0412 111.8183 -212964.7233 18232.6256 0.0000 0.0000 34558.7506 -155678.7784 299.1778 -190237.5291 -155580.2402 299.3830 96.8920 127.5043 562001.0783 1.7010 1.6896 LDB: ============= START OF LOAD BALANCING ============== 4338.05 LDB: ============== END OF LOAD BALANCING =============== 4338.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4338.05 LDB: ============= START OF LOAD BALANCING ============== 4338.31 LDB: Largest compute 5797 load 0.024115 is 20.2% of average load 0.119498 LDB: Average compute 0.001365 is 1.1% of average load 0.119498 LDB: TIME 4338.32 LOAD: AVG 0.119498 MAX 0.177319 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.285 MB LDB: TIME 4338.32 LOAD: AVG 0.119498 MAX 0.177319 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.34 MB LDB: TIME 4338.32 LOAD: AVG 0.119498 MAX 0.177319 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4338.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4338.32 PRESSURE: 1669000 -96.286 -5.29748 16.6343 -5.2977 -50.9901 33.6445 16.6353 33.6449 -94.47 GPRESSURE: 1669000 -92.85 -24.6269 34.3551 -106.047 -22.8089 2.55896 -28.1123 59.0997 -38.6328 PRESSAVG: 1669000 12.6647 10.1301 14.8768 10.1302 30.0854 -20.3687 14.8768 -20.3686 -35.3628 GPRESSAVG: 1669000 12.7088 10.6729 14.751 10.1865 30.13 -20.6071 15.187 -20.6827 -35.2658 TIMING: 1669000 CPU: 4336.62, 0.00259261/step Wall: 4336.62, 0.00259261/step, 5.99972 hours remaining, 204.382812 MB of memory in use. ENERGY: 1669000 657.1305 1894.0974 1814.1259 99.8987 -212121.9227 17913.5161 0.0000 0.0000 34527.2638 -155215.8903 298.9052 -189743.1542 -155122.2495 300.5012 -80.5820 -51.4306 563067.5376 2.4625 2.5243 PRESSURE: 1670000 -56.6048 -18.4754 -80.2828 -18.4752 30.3889 -75.4701 -80.283 -75.4697 75.4455 GPRESSURE: 1670000 -34.5256 -85.1967 -69.4898 -2.0958 88.24 -69.6275 -65.5713 -91.6429 89.2211 PRESSAVG: 1670000 -20.2244 -3.25045 -31.5962 -3.25046 11.5556 6.04288 -31.5962 6.04289 2.24404 GPRESSAVG: 1670000 -20.2835 -4.21837 -31.8413 -2.97153 11.4617 6.25238 -31.4825 5.92892 2.39474 TIMING: 1670000 CPU: 4339.19, 0.00257429/step Wall: 4339.19, 0.00257429/step, 5.95663 hours remaining, 204.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670000 659.8383 1829.6905 1818.4436 104.1369 -212652.4939 18165.8615 0.0000 0.0000 34837.2098 -155237.3133 301.5884 -190074.5231 -155136.0132 300.2083 16.4099 47.6452 563382.2861 -2.1416 -2.1424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1670000 WRITING COORDINATES TO RESTART FILE AT STEP 1670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1671000 -70.3302 166.176 -77.0279 166.176 -115.67 209.091 -77.0282 209.09 5.28638 GPRESSURE: 1671000 -67.8729 172.426 -103.339 106.71 -60.0469 217.684 -53.4707 204.488 30.4203 PRESSAVG: 1671000 7.72364 22.6988 14.6317 22.6988 -0.657672 -7.09768 14.6317 -7.09767 -8.85227 GPRESSAVG: 1671000 7.79845 23.0245 14.8314 22.8484 -0.708037 -7.46618 14.87 -6.64158 -9.00147 TIMING: 1671000 CPU: 4341.79, 0.00259339/step Wall: 4341.79, 0.00259339/step, 6.00009 hours remaining, 204.382812 MB of memory in use. ENERGY: 1671000 630.7397 1904.3671 1818.0638 107.3721 -213022.7104 18245.2825 0.0000 0.0000 34609.0075 -155707.8777 299.6128 -190316.8852 -155609.3927 299.7636 -60.2380 -32.4998 561963.0801 -0.5954 -0.6370 PRESSURE: 1672000 -10.5904 -57.1125 -162.677 -57.1114 185.389 -67.4789 -162.676 -67.4772 -66.2124 GPRESSURE: 1672000 24.4097 -41.1373 -132.854 -8.62062 235.675 -105.102 -112.186 29.1488 -47.5242 PRESSAVG: 1672000 -4.40606 -2.06822 9.25026 -2.06823 -9.78203 18.8654 9.25025 18.8654 16.3485 GPRESSAVG: 1672000 -4.47749 -1.93463 9.85352 -2.16247 -9.67889 19.0765 9.26644 18.6264 16.5629 TIMING: 1672000 CPU: 4344.36, 0.00257687/step Wall: 4344.36, 0.00257687/step, 5.96116 hours remaining, 204.382812 MB of memory in use. ENERGY: 1672000 634.8948 1917.0492 1816.7008 114.2864 -212942.5650 18310.0310 0.0000 0.0000 34557.8141 -155591.7887 299.1697 -190149.6028 -155501.2988 299.6820 36.1955 70.8534 562785.3147 0.7201 0.8022 LDB: ============= START OF LOAD BALANCING ============== 4348.38 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4348.38 LDB: =============== DONE WITH MIGRATION ================ 4348.39 LDB: ============= START OF LOAD BALANCING ============== 4348.64 LDB: Largest compute 5797 load 0.023782 is 19.9% of average load 0.119590 LDB: Average compute 0.001362 is 1.1% of average load 0.119590 LDB: TIME 4348.65 LOAD: AVG 0.11959 MAX 0.179389 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.566 MB LDB: TIME 4348.65 LOAD: AVG 0.11959 MAX 0.179389 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: TIME 4348.65 LOAD: AVG 0.11959 MAX 0.179389 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: ============== END OF LOAD BALANCING =============== 4348.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4348.65 PRESSURE: 1673000 2.10723 37.4897 136.435 37.4896 -280.209 14.0388 136.435 14.0416 -154 GPRESSURE: 1673000 -9.21642 1.8274 81.6383 95.303 -224.974 -17.8946 193.395 101.635 -99.1905 PRESSAVG: 1673000 4.71496 -22.7249 -0.255471 -22.7249 -36.6263 -20.3024 -0.255517 -20.3025 41.1466 GPRESSAVG: 1673000 4.9259 -22.7888 -0.627354 -22.5576 -36.6472 -20.4695 -0.353252 -20.402 40.8775 TIMING: 1673000 CPU: 4346.95, 0.00258836/step Wall: 4346.95, 0.00258836/step, 5.98703 hours remaining, 204.054688 MB of memory in use. ENERGY: 1673000 648.4317 1888.2932 1822.1100 99.7746 -212180.4487 17760.2971 0.0000 0.0000 34440.7726 -155520.7694 298.1564 -189961.5420 -155422.4541 299.4554 -144.0339 -111.1269 564525.5878 3.0784 3.0521 PRESSURE: 1674000 313.613 -58.9068 152.012 -58.9068 -190.818 20.9645 152.012 20.9649 8.70676 GPRESSURE: 1674000 335.061 -29.1279 159.078 -80.2837 -149.306 -2.61316 228.478 37.4507 46.2215 PRESSAVG: 1674000 25.0212 27.7487 6.52152 27.7487 -20.039 34.9254 6.52156 34.9254 -7.40758 GPRESSAVG: 1674000 24.8231 28.0054 6.40295 27.5769 -19.8431 34.8761 6.50266 35.3971 -7.46428 TIMING: 1674000 CPU: 4349.53, 0.00257435/step Wall: 4349.53, 0.00257435/step, 5.95389 hours remaining, 204.054688 MB of memory in use. ENERGY: 1674000 625.9688 1878.3386 1840.4278 90.3694 -212783.7846 18116.7434 0.0000 0.0000 34593.0200 -155638.9167 299.4744 -190231.9367 -155543.5296 299.3045 43.8338 77.3255 561196.0472 -0.8085 -0.8281 PRESSURE: 1675000 -86.3345 -144.253 -0.527965 -144.253 -174.933 37.9495 -0.527605 37.9509 -130.264 GPRESSURE: 1675000 -67.3453 -128.578 9.25441 -150.824 -98.3475 26.2467 29.5347 159.597 -125.334 PRESSAVG: 1675000 0.561817 3.29141 0.721119 3.29139 -24.3855 6.66521 0.721133 6.66521 22.9579 GPRESSAVG: 1675000 0.709158 3.01353 1.00491 3.54261 -24.6214 6.85988 0.653748 6.26134 23.2672 TIMING: 1675000 CPU: 4352.11, 0.00258079/step Wall: 4352.11, 0.00258079/step, 5.96808 hours remaining, 204.054688 MB of memory in use. ENERGY: 1675000 616.2070 1895.4180 1810.9643 90.0151 -212407.1986 17919.4423 0.0000 0.0000 34633.1948 -155441.9572 299.8222 -190075.1519 -155345.6877 299.7586 -130.5106 -97.0089 564773.8175 -0.2886 -0.2150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1675000 WRITING COORDINATES TO RESTART FILE AT STEP 1675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1676000 389.897 71.9137 97.1425 71.9138 283.07 -52.6096 97.1437 -52.6095 205.777 GPRESSURE: 1676000 399.239 118.119 109.276 99.4005 293.756 -31.1457 65.7468 1.18451 276.233 PRESSAVG: 1676000 11.118 -0.277188 -8.61747 -0.277205 -20.4198 12.7653 -8.61748 12.7653 10.9272 GPRESSAVG: 1676000 11.3021 0.144834 -8.67173 -0.368243 -20.3584 12.2801 -8.49644 13.2039 10.8385 TIMING: 1676000 CPU: 4354.74, 0.00263235/step Wall: 4354.74, 0.00263235/step, 6.08658 hours remaining, 204.179688 MB of memory in use. ENERGY: 1676000 667.5571 1944.1275 1830.4859 92.0662 -213752.2413 18794.3715 0.0000 0.0000 34518.3910 -155905.2422 298.8284 -190423.6331 -155813.6855 299.2087 292.9151 323.0760 560246.6339 0.5418 0.5941 LDB: ============= START OF LOAD BALANCING ============== 4358.76 LDB: ============== END OF LOAD BALANCING =============== 4358.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4358.76 LDB: ============= START OF LOAD BALANCING ============== 4359.02 LDB: Largest compute 5797 load 0.022884 is 19.1% of average load 0.119505 LDB: Average compute 0.001362 is 1.1% of average load 0.119505 LDB: TIME 4359.02 LOAD: AVG 0.119505 MAX 0.173208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 4359.02 LOAD: AVG 0.119505 MAX 0.173208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.164 MB LDB: TIME 4359.02 LOAD: AVG 0.119505 MAX 0.173208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4359.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4359.03 PRESSURE: 1677000 128.398 39.5891 -82.8374 39.5891 92.3807 -154.263 -82.8373 -154.264 -93.38 GPRESSURE: 1677000 183.356 91.5987 -111.974 31.9299 116.084 -85.6573 -43.2731 -180.145 -76.4137 PRESSAVG: 1677000 -27.275 32.9837 -28.2397 32.9837 2.88411 29.4215 -28.2397 29.4215 23.2192 GPRESSAVG: 1677000 -27.242 32.9367 -27.9679 33.2061 2.60851 30.1133 -28.1695 28.9765 23.2917 TIMING: 1677000 CPU: 4357.33, 0.00258672/step Wall: 4357.33, 0.00258672/step, 5.98036 hours remaining, 203.542969 MB of memory in use. ENERGY: 1677000 618.5992 1864.9491 1857.2170 108.8640 -212846.1706 18050.4824 0.0000 0.0000 34740.4074 -155605.6517 300.7504 -190346.0590 -155509.6560 299.0287 42.4662 74.3422 562576.6790 -0.3906 -0.4473 PRESSURE: 1678000 63.2283 24.3623 243.323 24.3617 -38.2403 -42.1045 243.324 -42.1036 70.6002 GPRESSURE: 1678000 97.9799 56.5715 195.909 20.3265 -40.1229 -1.81552 148.27 -119.246 126.853 PRESSAVG: 1678000 34.233 5.07415 1.75795 5.07409 -15.8104 18.3141 1.758 18.3141 -10.1518 GPRESSAVG: 1678000 34.1001 5.3265 1.79682 4.80888 -15.8369 18.2348 1.65336 18.4223 -9.83152 TIMING: 1678000 CPU: 4359.91, 0.00258151/step Wall: 4359.91, 0.00258151/step, 5.96759 hours remaining, 203.542969 MB of memory in use. ENERGY: 1678000 645.4858 1891.0468 1846.6430 105.7144 -213347.3108 18298.4483 0.0000 0.0000 34698.0630 -155861.9096 300.3838 -190559.9725 -155770.8127 299.2495 31.8627 61.5699 561627.3285 2.7569 2.8106 PRESSURE: 1679000 94.5688 -35.8289 -195.541 -35.8279 -75.1789 62.1561 -195.541 62.1554 -206.113 GPRESSURE: 1679000 82.3958 -56.2545 -128.874 22.6279 8.03303 -6.32916 -263.775 130.779 -173.937 PRESSAVG: 1679000 3.41138 6.32772 37.1098 6.32773 0.242593 18.2835 37.1098 18.2835 6.86227 GPRESSAVG: 1679000 3.55811 5.88219 36.4692 6.33994 0.365653 18.4985 37.2563 18.4676 6.35808 TIMING: 1679000 CPU: 4362.48, 0.00257491/step Wall: 4362.48, 0.0025749/step, 5.95161 hours remaining, 203.542969 MB of memory in use. ENERGY: 1679000 607.7677 1869.9027 1835.5904 114.4406 -213294.6728 18187.0748 0.0000 0.0000 34354.7898 -156325.1068 297.4121 -190679.8965 -156235.0683 298.7458 -62.2412 -27.8360 563207.0797 3.5054 3.4273 PRESSURE: 1680000 -77.0507 90.6468 77.1304 90.6457 144.962 -6.24758 77.13 -6.24583 198.894 GPRESSURE: 1680000 -3.66986 161.047 18.2757 79.0551 184.672 -41.8528 149.473 100.736 182.624 PRESSAVG: 1680000 6.4703 -12.5579 23.7758 -12.5579 -3.85285 -4.67898 23.7758 -4.679 -0.244201 GPRESSAVG: 1680000 6.15786 -12.2216 24.3283 -12.6431 -3.82825 -4.62185 23.1136 -5.05914 0.160922 TIMING: 1680000 CPU: 4365.05, 0.00256905/step Wall: 4365.05, 0.00256905/step, 5.93735 hours remaining, 203.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680000 621.5446 1865.5224 1838.4505 107.1159 -213097.3187 18164.4494 0.0000 0.0000 34411.8940 -156088.3419 297.9064 -190500.2359 -155994.0745 297.9005 88.9351 121.2087 561172.4771 0.7911 0.8302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1680000 WRITING COORDINATES TO RESTART FILE AT STEP 1680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4369.12 LDB: ============== END OF LOAD BALANCING =============== 4369.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4369.13 LDB: ============= START OF LOAD BALANCING ============== 4369.39 LDB: Largest compute 5797 load 0.024004 is 20.1% of average load 0.119493 LDB: Average compute 0.001357 is 1.1% of average load 0.119493 LDB: TIME 4369.39 LOAD: AVG 0.119493 MAX 0.178203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.086 MB LDB: TIME 4369.39 LOAD: AVG 0.119493 MAX 0.178203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: TIME 4369.39 LOAD: AVG 0.119493 MAX 0.178203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4369.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4369.4 PRESSURE: 1681000 129.051 45.8183 92.4392 45.818 -52.3076 26.842 92.4392 26.8418 61.1591 GPRESSURE: 1681000 223.721 35.4976 157.11 71.4316 37.2856 -61.1935 58.6608 -20.2416 -11.9884 PRESSAVG: 1681000 21.5348 17.4481 0.294064 17.4481 -31.5526 14.5199 0.294058 14.52 20.692 GPRESSAVG: 1681000 21.7218 17.5989 0.414069 17.2605 -31.4515 14.3905 0.324904 14.4141 20.3488 TIMING: 1681000 CPU: 4367.69, 0.00263855/step Wall: 4367.69, 0.00263855/step, 6.09724 hours remaining, 204.769531 MB of memory in use. ENERGY: 1681000 590.8217 1897.9127 1841.9203 108.3197 -213247.1659 18258.4233 0.0000 0.0000 34236.8131 -156312.9551 296.3907 -190549.7683 -156230.5059 297.8007 45.9674 83.0061 561013.0539 3.5581 3.5397 PRESSURE: 1682000 -140.667 -29.4108 -20.6641 -29.4114 -276.914 11.1676 -20.6642 11.1683 134.998 GPRESSURE: 1682000 -162.392 -69.8843 -37.1047 -5.48541 -232.919 -57.8873 39.6541 70.7855 197.865 PRESSAVG: 1682000 -10.5545 -36.9037 6.56422 -36.9037 20.3722 33.0028 6.56423 33.0028 13.5428 GPRESSAVG: 1682000 -10.89 -37.0766 6.48617 -36.7781 20.198 32.7139 6.70703 33.3221 13.7394 TIMING: 1682000 CPU: 4370.27, 0.00257855/step Wall: 4370.27, 0.00257855/step, 5.95788 hours remaining, 204.769531 MB of memory in use. ENERGY: 1682000 627.2016 1870.9092 1850.6949 104.1837 -213044.3400 18177.5862 0.0000 0.0000 34289.3108 -156124.4535 296.8452 -190413.7643 -156034.7492 297.3989 -94.1944 -65.8153 562591.2033 7.7868 7.6825 PRESSURE: 1683000 -120.079 -138.58 204.371 -138.579 -77.9445 35.728 204.371 35.7262 71.5667 GPRESSURE: 1683000 -75.3511 -40.2383 165.251 -163.217 -25.1245 -13.6447 244.311 86.7008 65.0455 PRESSAVG: 1683000 5.0433 37.7328 18.0271 37.7328 -10.938 -4.0668 18.0271 -4.06686 8.12077 GPRESSAVG: 1683000 5.15513 37.4669 18.1104 37.9012 -11.12 -4.05607 17.9899 -4.2508 8.01921 TIMING: 1683000 CPU: 4372.84, 0.00257019/step Wall: 4372.84, 0.00257019/step, 5.93786 hours remaining, 205.027344 MB of memory in use. ENERGY: 1683000 638.7115 1893.3873 1803.0161 103.9696 -213310.8799 18363.9397 0.0000 0.0000 34367.5377 -156140.3179 297.5224 -190507.8556 -156040.5681 297.9441 -42.1524 -11.8100 563690.9676 0.7420 0.6848 PRESSURE: 1684000 179.17 -3.43714 -30.8077 -3.43806 41.8277 -25.609 -30.8069 -25.6087 -43.1268 GPRESSURE: 1684000 199.106 21.9888 49.6922 -34.7758 43.1481 8.26975 -207.352 38.1828 27.486 PRESSAVG: 1684000 -8.82471 19.7536 3.5962 19.7536 -1.92996 -0.0429702 3.59621 -0.0429505 10.9823 GPRESSAVG: 1684000 -8.65327 19.9541 3.72884 19.6621 -1.88696 0.217218 3.48291 -0.283147 10.917 TIMING: 1684000 CPU: 4375.41, 0.00257569/step Wall: 4375.41, 0.00257569/step, 5.94985 hours remaining, 205.027344 MB of memory in use. ENERGY: 1684000 615.9964 1898.9523 1834.6863 100.1012 -213185.7623 18200.6426 0.0000 0.0000 34546.0700 -155989.3135 299.0680 -190535.3836 -155890.7647 298.5816 59.2903 89.9135 562694.9875 0.0759 0.1256 LDB: ============= START OF LOAD BALANCING ============== 4379.43 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4379.43 LDB: =============== DONE WITH MIGRATION ================ 4379.43 LDB: ============= START OF LOAD BALANCING ============== 4379.69 LDB: Largest compute 5797 load 0.023705 is 19.8% of average load 0.119541 LDB: Average compute 0.001366 is 1.1% of average load 0.119541 LDB: TIME 4379.69 LOAD: AVG 0.119541 MAX 0.173065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.094 MB LDB: TIME 4379.69 LOAD: AVG 0.119541 MAX 0.173065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.352 MB LDB: TIME 4379.69 LOAD: AVG 0.119541 MAX 0.173065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4379.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4379.7 PRESSURE: 1685000 0.0313647 55.0519 -83.7976 55.0537 -208.755 -66.4179 -83.7988 -66.4187 -237.663 GPRESSURE: 1685000 -6.15881 38.1934 -81.2053 86.3842 -164.07 -83.8237 -95.1969 -35.7832 -167.895 PRESSAVG: 1685000 28.385 11.7628 0.922635 11.7629 2.95227 -4.65298 0.922637 -4.653 -26.47 GPRESSAVG: 1685000 28.352 11.6819 1.20467 12.022 2.84878 -4.75708 0.898779 -4.65928 -26.236 TIMING: 1685000 CPU: 4377.99, 0.00257784/step Wall: 4377.99, 0.00257784/step, 5.9541 hours remaining, 205.335938 MB of memory in use. ENERGY: 1685000 642.2357 1910.7028 1815.4949 109.7882 -212745.3852 17941.3392 0.0000 0.0000 34505.8088 -155820.0156 298.7194 -190325.8244 -155716.6529 298.9243 -148.7955 -112.7079 561356.3487 1.6224 1.6549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1685000 WRITING COORDINATES TO RESTART FILE AT STEP 1685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1686000 73.2318 64.7335 -42.0304 64.7331 21.3564 -19.4126 -42.0304 -19.4144 -49.9362 GPRESSURE: 1686000 77.2182 168.327 -79.63 49.7439 61.8799 -48.5912 -63.3702 3.87818 -2.58911 PRESSAVG: 1686000 -8.75751 -5.57211 -7.46697 -5.57207 -8.3524 -22.9683 -7.46695 -22.9682 12.1115 GPRESSAVG: 1686000 -9.00374 -5.25 -7.67733 -5.93163 -8.5347 -23.6161 -7.38352 -22.5698 12.5307 TIMING: 1686000 CPU: 4380.58, 0.00258339/step Wall: 4380.58, 0.00258339/step, 5.96618 hours remaining, 205.460938 MB of memory in use. ENERGY: 1686000 674.6154 1867.2952 1844.1729 104.5367 -213016.9438 18217.3481 0.0000 0.0000 34292.8020 -156016.1735 296.8754 -190308.9755 -155921.3841 298.8610 14.8840 45.5030 562279.2803 -1.6661 -1.6692 PRESSURE: 1687000 -164.487 27.2203 33.5254 27.2204 -99.4631 58.7843 33.5264 58.7856 -57.8034 GPRESSURE: 1687000 -89.7589 -79.616 65.1305 131.144 -82.7034 96.2062 -36.9485 26.8404 -44.8477 PRESSAVG: 1687000 8.77029 -7.8576 -3.82284 -7.8576 13.3386 16.965 -3.82283 16.965 -12.2896 GPRESSAVG: 1687000 9.17288 -7.45254 -3.88991 -7.80498 13.213 17.7017 -3.40378 16.1467 -12.4655 TIMING: 1687000 CPU: 4383.15, 0.00257153/step Wall: 4383.15, 0.00257153/step, 5.9381 hours remaining, 205.460938 MB of memory in use. ENERGY: 1687000 653.9990 1850.8780 1807.2910 95.9172 -212862.4274 18078.7109 0.0000 0.0000 34747.0575 -155628.5740 300.8079 -190375.6314 -155534.9062 298.8375 -107.2513 -72.4367 561755.1821 3.2731 3.3068 PRESSURE: 1688000 -40.5598 19.7362 -4.30134 19.7361 -61.6409 9.20976 -4.30067 9.20893 92.6961 GPRESSURE: 1688000 -30.4523 76.9041 95.526 -98.9407 30.0804 -2.2444 -142.983 -46.7433 105.663 PRESSAVG: 1688000 13.8385 -22.0119 -17.854 -22.0119 15.3201 -2.03705 -17.854 -2.03707 -19.8395 GPRESSAVG: 1688000 13.5732 -22.0834 -17.7776 -21.6107 15.5914 -2.32381 -18.5217 -1.43882 -19.3855 TIMING: 1688000 CPU: 4385.72, 0.00257714/step Wall: 4385.72, 0.00257714/step, 5.95033 hours remaining, 205.460938 MB of memory in use. ENERGY: 1688000 654.9441 1853.1697 1826.1552 102.2682 -213059.5416 18268.0264 0.0000 0.0000 34481.5162 -155873.4620 298.5091 -190354.9781 -155769.9939 299.2680 -3.1682 35.0969 561412.3692 3.1064 3.2597 LDB: ============= START OF LOAD BALANCING ============== 4389.75 LDB: ============== END OF LOAD BALANCING =============== 4389.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4389.75 LDB: ============= START OF LOAD BALANCING ============== 4390.01 LDB: Largest compute 5797 load 0.023334 is 19.5% of average load 0.119430 LDB: Average compute 0.001366 is 1.1% of average load 0.119430 LDB: TIME 4390.01 LOAD: AVG 0.11943 MAX 0.176545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.262 MB LDB: TIME 4390.01 LOAD: AVG 0.11943 MAX 0.176545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: TIME 4390.01 LOAD: AVG 0.11943 MAX 0.176545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: ============== END OF LOAD BALANCING =============== 4390.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4390.02 PRESSURE: 1689000 -45.1848 151.654 -42.85 151.654 238.172 66.9657 -42.8507 66.9667 140.965 GPRESSURE: 1689000 43.1699 155.387 -176.12 173.26 248.449 30.7512 -10.6685 62.2245 129.484 PRESSAVG: 1689000 19.6579 -18.8392 4.88688 -18.8392 8.22265 19.5329 4.88687 19.533 -24.7322 GPRESSAVG: 1689000 19.7294 -19.257 4.97973 -18.8674 8.21376 19.7206 5.49149 18.946 -24.771 TIMING: 1689000 CPU: 4388.31, 0.00258553/step Wall: 4388.31, 0.00258553/step, 5.96899 hours remaining, 204.363281 MB of memory in use. ENERGY: 1689000 627.0970 1905.8759 1823.5479 110.4598 -212823.7950 18174.5148 0.0000 0.0000 34318.7956 -155863.5041 297.1005 -190182.2997 -155766.6398 299.0259 111.3176 140.3677 562243.1802 1.0494 1.0574 PRESSURE: 1690000 221.341 -43.6879 -64.565 -43.6872 -118.997 -111.429 -64.5636 -111.428 142.597 GPRESSURE: 1690000 277.499 112.471 -137.527 -114.484 -19.4482 -95.5484 -183.194 -125.311 86.0393 PRESSAVG: 1690000 4.58355 1.00538 -12.7366 1.00537 -1.17483 -28.859 -12.7365 -28.859 17.0434 GPRESSAVG: 1690000 4.80992 1.26813 -13.0369 0.85361 -1.37449 -28.8433 -13.0988 -28.4006 16.9067 TIMING: 1690000 CPU: 4390.89, 0.00258112/step Wall: 4390.89, 0.00258112/step, 5.95808 hours remaining, 204.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690000 655.9375 1913.1265 1835.8422 100.0642 -213053.5487 18383.7829 0.0000 0.0000 34617.3930 -155547.4023 299.6854 -190164.7953 -155458.5480 299.1104 81.6468 114.6968 562004.1326 6.8174 6.7807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1690000 WRITING COORDINATES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1691000 14.7609 71.4205 42.4196 71.4205 24.981 88.3578 42.4191 88.358 108.637 GPRESSURE: 1691000 22.6739 19.6908 -12.1317 107.926 23.6981 113.835 72.9722 110.611 198.539 PRESSAVG: 1691000 29.6461 -5.58129 -3.09316 -5.58132 -29.1387 -14.3777 -3.09318 -14.3777 10.3561 GPRESSAVG: 1691000 29.6385 -5.59127 -3.17625 -5.19519 -28.8975 -13.9164 -2.61071 -14.736 10.544 TIMING: 1691000 CPU: 4393.54, 0.00265004/step Wall: 4393.54, 0.00265004/step, 6.11645 hours remaining, 204.363281 MB of memory in use. ENERGY: 1691000 631.7988 1915.3786 1856.2594 117.2803 -212437.4099 18117.5092 0.0000 0.0000 34439.1110 -155360.0726 298.1420 -189799.1836 -155272.6433 300.4044 49.4595 81.6369 561630.2914 3.6212 3.7617 PRESSURE: 1692000 206.219 -103.775 47.7583 -103.775 80.595 -46.0577 47.7585 -46.0591 18.0224 GPRESSURE: 1692000 232.409 -64.3528 -15.4107 -112.645 118.276 -22.1872 39.3248 -5.41816 51.4918 PRESSAVG: 1692000 21.8948 -28.8406 -4.9011 -28.8406 -51.1065 -0.950998 -4.90112 -0.951044 32.4476 GPRESSAVG: 1692000 21.9613 -29.3001 -4.85757 -28.6646 -50.9638 -1.70768 -4.98358 -1.13127 32.1875 TIMING: 1692000 CPU: 4396.12, 0.00257675/step Wall: 4396.12, 0.00257675/step, 5.94657 hours remaining, 204.363281 MB of memory in use. ENERGY: 1692000 660.1171 1851.5066 1850.4962 116.0591 -212871.9199 18305.8556 0.0000 0.0000 34535.5698 -155552.3154 298.9771 -190087.8852 -155446.7318 299.8319 101.6121 134.0589 563067.5593 1.0786 1.0617 LDB: ============= START OF LOAD BALANCING ============== 4400.15 LDB: ============== END OF LOAD BALANCING =============== 4400.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4400.15 LDB: ============= START OF LOAD BALANCING ============== 4400.41 LDB: Largest compute 5797 load 0.023528 is 19.7% of average load 0.119472 LDB: Average compute 0.001364 is 1.1% of average load 0.119472 LDB: TIME 4400.41 LOAD: AVG 0.119472 MAX 0.177236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.625 MB LDB: TIME 4400.41 LOAD: AVG 0.119472 MAX 0.177236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.699 MB LDB: TIME 4400.41 LOAD: AVG 0.119472 MAX 0.177236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4400.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4400.42 PRESSURE: 1693000 135.263 -148.548 116.988 -148.547 -58.6194 -135.564 116.987 -135.565 190.03 GPRESSURE: 1693000 234.239 -114.775 126.34 -109.209 -32.3747 -134.938 174.179 -112.426 145.751 PRESSAVG: 1693000 -1.3589 -39.848 -13.0207 -39.8479 -35.4232 -2.11912 -13.0207 -2.1191 32.9307 GPRESSAVG: 1693000 -1.48957 -39.4682 -13.1455 -39.856 -35.2267 -2.35642 -13.0089 -2.16129 32.8579 TIMING: 1693000 CPU: 4398.71, 0.0025937/step Wall: 4398.71, 0.0025937/step, 5.98496 hours remaining, 204.054688 MB of memory in use. ENERGY: 1693000 657.1914 1892.7439 1807.9886 113.7977 -213180.7692 18405.5588 0.0000 0.0000 34697.3941 -155606.0947 300.3780 -190303.4888 -155516.0235 299.6502 88.8910 115.8719 561414.9269 -1.2838 -1.2861 PRESSURE: 1694000 -121.07 55.9861 26.4442 55.9871 93.3981 -67.1506 26.4442 -67.152 94.8629 GPRESSURE: 1694000 -119.105 25.5344 -4.64826 54.6224 76.9166 -12.9591 9.25187 -6.82071 210.832 PRESSAVG: 1694000 1.92997 24.0848 19.9033 24.0848 -22.6691 4.82723 19.9033 4.82721 21.4282 GPRESSAVG: 1694000 1.56306 24.2064 19.9697 23.7243 -22.767 5.24462 20.0032 5.10616 22.1079 TIMING: 1694000 CPU: 4401.3, 0.00258518/step Wall: 4401.3, 0.00258518/step, 5.96459 hours remaining, 204.257812 MB of memory in use. ENERGY: 1694000 675.3390 1876.6628 1827.1015 108.8079 -212540.4575 18093.4897 0.0000 0.0000 34810.0712 -155148.9856 301.3535 -189959.0567 -155059.2128 300.0648 22.3969 56.2144 561761.0207 0.2297 0.3013 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1695000 WRITING COORDINATES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1695000 97.9471 -80.6333 -54.4206 -80.6328 -86.3 181.01 -54.4196 181.01 -48.3275 GPRESSURE: 1695000 161.428 -26.5805 -32.7588 -32.3866 -48.9219 148.423 -110.829 230.713 -54.0903 PRESSAVG: 1695000 -32.2235 2.62061 -0.849647 2.62061 -11.2362 -11.4552 -0.849638 -11.4552 34.4078 GPRESSAVG: 1695000 -31.9976 2.43342 -0.842331 2.45707 -11.2678 -11.611 -0.656317 -11.0437 34.2523 TIMING: 1695000 CPU: 4403.9, 0.00260543/step Wall: 4403.9, 0.00260543/step, 6.01058 hours remaining, 204.257812 MB of memory in use. ENERGY: 1695000 609.0638 1879.2073 1818.5561 120.6898 -212811.1098 18155.1891 0.0000 0.0000 34464.0768 -155764.3268 298.3582 -190228.4037 -155663.9526 300.2384 -12.2268 19.4721 563124.7388 -3.0173 -3.0044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1695000 WRITING VELOCITIES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1696000 -291.112 -112.714 81.3312 -112.713 -79.3741 17.4084 81.331 17.4083 3.44942 GPRESSURE: 1696000 -229.372 -71.9555 145.236 -116.833 -71.6273 -8.78161 -9.04665 -25.478 23.1054 PRESSAVG: 1696000 5.62175 -8.17146 -16.4332 -8.17146 -13.2437 7.38085 -16.4332 7.38089 20.2999 GPRESSAVG: 1696000 5.92654 -8.26016 -16.3032 -7.94547 -13.5391 7.79853 -16.7194 6.6676 20.1147 TIMING: 1696000 CPU: 4406.48, 0.0025803/step Wall: 4406.48, 0.0025803/step, 5.95188 hours remaining, 204.257812 MB of memory in use. ENERGY: 1696000 637.2017 1909.5267 1843.6910 96.2929 -212906.6032 17895.6705 0.0000 0.0000 34341.5495 -156182.6709 297.2974 -190524.2204 -156095.1032 298.3728 -122.3455 -92.6314 560775.4851 4.2260 4.1674 LDB: ============= START OF LOAD BALANCING ============== 4410.51 LDB: ============== END OF LOAD BALANCING =============== 4410.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4410.51 LDB: ============= START OF LOAD BALANCING ============== 4410.77 LDB: Largest compute 5797 load 0.025212 is 21.1% of average load 0.119469 LDB: Average compute 0.001364 is 1.1% of average load 0.119469 LDB: TIME 4410.77 LOAD: AVG 0.119469 MAX 0.178592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.824 MB LDB: TIME 4410.77 LOAD: AVG 0.119469 MAX 0.178592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.824 MB LDB: TIME 4410.77 LOAD: AVG 0.119469 MAX 0.178592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4410.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4410.78 PRESSURE: 1697000 -75.7486 -80.1041 -194.22 -80.1038 -61.2519 130.076 -194.22 130.076 12.728 GPRESSURE: 1697000 -8.78045 -78.7965 -233.076 -66.0885 -46.7107 85.8175 -205.26 151.794 39.8498 PRESSAVG: 1697000 -20.9051 -13.6179 -20.3038 -13.6179 39.2884 -16.815 -20.3038 -16.8149 -20.3017 GPRESSAVG: 1697000 -21.3015 -13.4889 -20.5197 -13.3354 39.3125 -17.435 -20.3734 -16.0492 -19.9505 TIMING: 1697000 CPU: 4409.07, 0.00258907/step Wall: 4409.07, 0.00258907/step, 5.97141 hours remaining, 204.109375 MB of memory in use. ENERGY: 1697000 601.2428 1879.3131 1841.7035 97.7470 -213162.7002 18192.3993 0.0000 0.0000 34483.3061 -156066.9883 298.5246 -190550.2945 -155979.8180 298.0395 -41.4242 -5.2138 561451.9942 -0.6395 -0.6465 PRESSURE: 1698000 224.818 107.265 106.702 107.263 -31.158 -151.263 106.702 -151.261 27.9305 GPRESSURE: 1698000 219.014 184.597 118.793 65.5046 56.6109 -169.405 111.314 -124.297 45.9048 PRESSAVG: 1698000 -6.22826 18.122 -25.1547 18.1219 -27.1543 -2.68219 -25.1548 -2.68219 19.0194 GPRESSAVG: 1698000 -6.12196 18.235 -25.2034 18.1798 -27.1216 -2.70087 -24.808 -2.8438 18.7821 TIMING: 1698000 CPU: 4411.64, 0.00256481/step Wall: 4411.64, 0.00256481/step, 5.91474 hours remaining, 204.109375 MB of memory in use. ENERGY: 1698000 656.1946 1824.2666 1830.2439 109.2284 -213411.2786 18452.3465 0.0000 0.0000 34519.8890 -156019.1096 298.8413 -190538.9986 -155925.9195 298.0804 73.8637 107.1764 562473.0996 -4.7877 -4.8205 PRESSURE: 1699000 -243.79 -177.291 -19.5624 -177.291 1.35464 -204.198 -19.5631 -204.2 -40.46 GPRESSURE: 1699000 -219.262 -181.782 -57.2243 -277.347 54.4288 -242.311 -86.9369 -160.577 -20.4496 PRESSAVG: 1699000 -22.0138 -3.10557 -16.0026 -3.10557 5.54943 -3.36816 -16.0026 -3.36813 16.5176 GPRESSAVG: 1699000 -22.0686 -3.67851 -15.7083 -3.25083 5.49502 -3.3294 -15.9302 -3.46089 16.5236 TIMING: 1699000 CPU: 4414.2, 0.00256528/step Wall: 4414.2, 0.00256528/step, 5.91511 hours remaining, 204.109375 MB of memory in use. ENERGY: 1699000 644.0119 1892.0952 1843.3189 102.6968 -212643.4561 18045.6459 0.0000 0.0000 34487.1404 -155628.5471 298.5578 -190115.6875 -155532.8338 299.0373 -94.2984 -61.7608 562360.6367 0.0177 -0.0166 PRESSURE: 1700000 -224.164 73.0194 54.4299 73.0192 -33.1979 183.563 54.4286 183.562 137.907 GPRESSURE: 1700000 -178.775 51.7142 -20.535 29.078 -30.6338 170.337 44.1038 144.243 197.821 PRESSAVG: 1700000 4.00886 0.780031 -44.1983 0.780031 33.6235 20.0452 -44.1982 20.0452 -9.29268 GPRESSAVG: 1700000 3.7623 0.990415 -43.6057 0.739188 33.7109 19.3492 -44.7684 20.5194 -9.12926 TIMING: 1700000 CPU: 4416.78, 0.00257949/step Wall: 4416.78, 0.00257949/step, 5.94715 hours remaining, 204.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700000 647.5936 1887.0721 1817.2887 102.8644 -212517.9733 17908.6590 0.0000 0.0000 34494.3248 -155660.1707 298.6200 -190154.4955 -155570.5543 299.3924 -39.8183 -3.8626 562638.0942 9.4466 9.4480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1700000 WRITING COORDINATES TO RESTART FILE AT STEP 1700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4420.86 LDB: ============== END OF LOAD BALANCING =============== 4420.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4420.86 LDB: ============= START OF LOAD BALANCING ============== 4421.12 LDB: Largest compute 5797 load 0.024145 is 20.2% of average load 0.119475 LDB: Average compute 0.001362 is 1.1% of average load 0.119475 LDB: TIME 4421.12 LOAD: AVG 0.119475 MAX 0.174705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.91 MB LDB: TIME 4421.12 LOAD: AVG 0.119475 MAX 0.174705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.988 MB LDB: TIME 4421.12 LOAD: AVG 0.119475 MAX 0.174705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4421.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4421.13 PRESSURE: 1701000 -98.6005 -20.9476 -2.26063 -20.948 -100.062 27.1192 -2.26044 27.1187 -117.291 GPRESSURE: 1701000 -36.3012 -59.0799 -17.4906 -30.1277 -106.509 25.9106 8.11027 18.0227 -87.4884 PRESSAVG: 1701000 -7.15239 27.5522 -1.23138 27.5522 -23.4191 16.3262 -1.23137 16.3262 37.4046 GPRESSAVG: 1701000 -6.57808 27.2234 -1.58696 27.0578 -23.8899 16.716 -0.841335 15.9837 37.484 TIMING: 1701000 CPU: 4419.42, 0.0026432/step Wall: 4419.42, 0.0026432/step, 6.09331 hours remaining, 205.144531 MB of memory in use. ENERGY: 1701000 644.9589 1865.2077 1823.8237 109.6717 -212372.5534 17868.3636 0.0000 0.0000 34451.6576 -155608.8703 298.2506 -190060.5279 -155516.8268 299.1747 -105.3179 -76.7661 563279.8128 2.2777 2.3387 PRESSURE: 1702000 -377.827 -96.3771 -140.372 -96.3775 -201.561 -57.7484 -140.372 -57.7469 -171.876 GPRESSURE: 1702000 -359.383 15.4693 -100.058 -90.3244 -149.859 -51.2649 -194.447 1.31478 -151.544 PRESSAVG: 1702000 16.1741 20.0997 4.02343 20.0997 -16.893 1.39422 4.02347 1.39421 13.4997 GPRESSAVG: 1702000 15.6398 20.1624 4.11287 20.5565 -16.344 1.83879 4.01978 1.23675 13.5253 TIMING: 1702000 CPU: 4422, 0.00257529/step Wall: 4422, 0.00257529/step, 5.93604 hours remaining, 205.144531 MB of memory in use. ENERGY: 1702000 646.2523 1874.6862 1853.5222 104.3379 -212755.6421 18048.9432 0.0000 0.0000 34530.4306 -155697.4697 298.9326 -190227.9003 -155601.7489 298.9684 -250.4214 -220.2621 563090.6140 4.2602 4.2737 PRESSURE: 1703000 71.7981 2.24585 15.1851 2.24732 320.426 3.09595 15.1844 3.09583 -127.722 GPRESSURE: 1703000 29.0401 -68.917 2.196 30.1541 354.452 42.7083 -10.5067 20.2475 -31.5339 PRESSAVG: 1703000 -13.7586 2.38725 -15.873 2.38726 -13.5021 -12.8318 -15.873 -12.8318 14.0649 GPRESSAVG: 1703000 -13.6372 2.46793 -15.6837 1.96702 -13.5028 -13.3294 -16.3831 -12.2953 14.1268 TIMING: 1703000 CPU: 4424.57, 0.00257293/step Wall: 4424.57, 0.00257293/step, 5.92989 hours remaining, 205.144531 MB of memory in use. ENERGY: 1703000 662.8363 1828.8627 1812.1551 98.2277 -212994.9607 18344.1827 0.0000 0.0000 34572.6021 -155676.0941 299.2977 -190248.6962 -155586.1055 299.8851 88.1676 117.3194 562037.3721 -4.3986 -4.3377 PRESSURE: 1704000 -71.2893 42.3946 -34.4207 42.3945 -71.2436 44.91 -34.4204 44.9089 76.8748 GPRESSURE: 1704000 -9.95955 47.8605 -44.1443 3.52605 -124.39 20.2755 -130.654 75.604 179.199 PRESSAVG: 1704000 -1.05621 4.36298 -35.5465 4.36294 -11.8957 23.7175 -35.5465 23.7175 28.4308 GPRESSAVG: 1704000 -0.924591 4.17703 -35.6949 4.5575 -11.7949 24.105 -35.2046 23.7962 28.2439 TIMING: 1704000 CPU: 4427.15, 0.00257537/step Wall: 4427.15, 0.00257537/step, 5.9348 hours remaining, 205.144531 MB of memory in use. ENERGY: 1704000 625.3469 1853.6929 1837.0015 105.9465 -213163.2989 18220.7814 0.0000 0.0000 34352.4080 -156168.1216 297.3914 -190520.5296 -156071.0168 299.3509 -21.8860 14.9499 561112.0821 5.1596 5.1748 LDB: ============= START OF LOAD BALANCING ============== 4431.17 LDB: ============== END OF LOAD BALANCING =============== 4431.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4431.17 LDB: ============= START OF LOAD BALANCING ============== 4431.43 LDB: Largest compute 5796 load 0.023303 is 19.5% of average load 0.119542 LDB: Average compute 0.001362 is 1.1% of average load 0.119542 LDB: TIME 4431.44 LOAD: AVG 0.119542 MAX 0.172898 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.016 MB LDB: TIME 4431.44 LOAD: AVG 0.119542 MAX 0.172899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.086 MB LDB: TIME 4431.44 LOAD: AVG 0.119542 MAX 0.172899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4431.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4431.44 PRESSURE: 1705000 -170.512 90.1835 -125.168 90.1837 10.7308 -116.261 -125.168 -116.261 -223.945 GPRESSURE: 1705000 -116.646 200.724 -88.3545 37.0255 40.0235 -86.0473 -111.713 -86.5778 -217.541 PRESSAVG: 1705000 -19.3374 20.8795 -6.51955 20.8795 -15.6699 -3.481 -6.51955 -3.48097 33.8865 GPRESSAVG: 1705000 -19.2916 21.0013 -6.27296 20.6199 -15.925 -3.8014 -6.63528 -3.45926 34.0885 TIMING: 1705000 CPU: 4429.74, 0.00258963/step Wall: 4429.74, 0.00258963/step, 5.96693 hours remaining, 205.011719 MB of memory in use. ENERGY: 1705000 632.2705 1883.7522 1816.5064 101.4271 -213159.2622 18178.3314 0.0000 0.0000 34548.9275 -155998.0472 299.0927 -190546.9746 -155897.3500 297.5203 -127.9090 -98.0545 563124.8624 -0.3736 -0.3760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1705000 WRITING COORDINATES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1706000 78.5385 67.69 82.9905 67.6894 27.3883 -81.6713 82.9891 -81.6712 -38.2368 GPRESSURE: 1706000 121.384 23.7877 59.481 66.7463 13.9227 -70.5906 -34.7857 -41.951 30.6543 PRESSAVG: 1706000 -5.00997 6.88113 3.05758 6.88115 -1.34304 -16.5 3.05761 -16.5001 -7.97759 GPRESSAVG: 1706000 -4.91204 7.06373 2.78802 6.96062 -1.50361 -16.6197 3.25594 -16.5786 -7.93924 TIMING: 1706000 CPU: 4432.36, 0.00262487/step Wall: 4432.36, 0.00262487/step, 6.0474 hours remaining, 205.011719 MB of memory in use. ENERGY: 1706000 586.6714 1799.1681 1829.9496 92.5007 -213088.2405 18189.3181 0.0000 0.0000 34630.7673 -155959.8653 299.8012 -190590.6326 -155859.9034 298.0359 22.5633 55.3203 561997.1908 -4.7769 -4.7850 PRESSURE: 1707000 -57.1265 91.387 -49.6648 91.3876 -157.147 83.8133 -49.6638 83.8137 -33.9489 GPRESSURE: 1707000 -41.3727 86.0159 7.21091 91.8664 -80.2645 132.323 -40.8873 1.91323 -25.9637 PRESSAVG: 1707000 0.966513 8.76727 14.4946 8.76727 -9.92356 2.76578 14.4946 2.76576 -21.9974 GPRESSAVG: 1707000 0.861808 8.81916 14.4944 9.01877 -9.95156 3.08858 14.4762 2.57379 -21.8922 TIMING: 1707000 CPU: 4434.94, 0.00257607/step Wall: 4434.94, 0.00257607/step, 5.93426 hours remaining, 205.011719 MB of memory in use. ENERGY: 1707000 625.9815 1873.9216 1824.4371 100.2191 -212786.6766 18027.6741 0.0000 0.0000 34350.8716 -155983.5716 297.3781 -190334.4432 -155893.5199 298.5339 -82.7407 -49.2003 562874.3518 -10.3182 -10.3273 PRESSURE: 1708000 -173.131 -157.156 -81.6034 -157.156 -39.0347 115.016 -81.6035 115.016 74.4228 GPRESSURE: 1708000 -122.345 -130.666 -24.7635 -70.84 32.0854 107.822 -143.669 91.2935 54.2069 PRESSAVG: 1708000 18.1628 -23.0044 8.8325 -23.0044 -46.2586 9.99921 8.83251 9.9992 22.2819 GPRESSAVG: 1708000 18.2629 -23.0807 9.0854 -22.7305 -46.3493 9.91447 8.65135 10.3433 22.0371 TIMING: 1708000 CPU: 4437.52, 0.00257866/step Wall: 4437.52, 0.00257866/step, 5.93951 hours remaining, 205.011719 MB of memory in use. ENERGY: 1708000 654.0695 1855.2985 1850.4006 101.4129 -213034.7357 18150.1041 0.0000 0.0000 34636.6590 -155786.7911 299.8522 -190423.4501 -155686.7656 299.0353 -45.9141 -12.0174 562171.2354 -1.9380 -2.0164 LDB: ============= START OF LOAD BALANCING ============== 4441.54 LDB: ============== END OF LOAD BALANCING =============== 4441.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4441.54 LDB: ============= START OF LOAD BALANCING ============== 4441.8 LDB: Largest compute 5797 load 0.023166 is 19.4% of average load 0.119493 LDB: Average compute 0.001363 is 1.1% of average load 0.119493 LDB: TIME 4441.81 LOAD: AVG 0.119493 MAX 0.175457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.281 MB LDB: TIME 4441.81 LOAD: AVG 0.119493 MAX 0.175457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: TIME 4441.81 LOAD: AVG 0.119493 MAX 0.175457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: ============== END OF LOAD BALANCING =============== 4441.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4441.81 PRESSURE: 1709000 -80.074 -9.80832 -51.2406 -9.80861 -136.283 57.6547 -51.241 57.6545 143.738 GPRESSURE: 1709000 -26.7307 -29.879 -81.2797 47.9895 -98.1378 114.251 -41.062 11.3226 143.734 PRESSAVG: 1709000 -25.6632 6.65684 23.9433 6.65684 35.4797 -12.4105 23.9433 -12.4106 -23.3388 GPRESSAVG: 1709000 -25.7348 6.67791 23.2562 5.97726 35.3061 -12.2681 24.3259 -12.2034 -23.1499 TIMING: 1709000 CPU: 4440.12, 0.00259798/step Wall: 4440.12, 0.00259798/step, 5.98329 hours remaining, 204.566406 MB of memory in use. ENERGY: 1709000 655.7570 1946.4316 1821.7647 118.2834 -213235.0685 18234.4629 0.0000 0.0000 34618.7197 -155839.6492 299.6969 -190458.3689 -155739.1700 299.3208 -24.2065 6.2886 561080.7766 -4.5074 -4.5262 PRESSURE: 1710000 335.133 -39.9259 -88.7312 -39.9263 -283.961 11.2129 -88.732 11.211 -283.273 GPRESSURE: 1710000 367.398 -9.82035 -36.5801 -37.3295 -258.1 -13.5162 -28.9831 35.8333 -244.871 PRESSAVG: 1710000 59.5661 0.642784 16.6783 0.642764 -25.8899 -20.1315 16.6783 -20.1315 -32.8762 GPRESSAVG: 1710000 59.8031 1.09487 16.91 0.686867 -25.7269 -19.9288 16.7407 -20.1784 -33.1277 TIMING: 1710000 CPU: 4442.7, 0.00258537/step Wall: 4442.7, 0.00258537/step, 5.95353 hours remaining, 204.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710000 622.1814 1949.2852 1842.0952 114.1619 -212803.4868 17876.9832 0.0000 0.0000 34859.1349 -155539.6452 301.7782 -190398.7800 -155446.7070 299.6503 -77.3673 -45.1910 561338.7185 0.2667 0.3162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1710000 WRITING COORDINATES TO RESTART FILE AT STEP 1710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1711000 -325.765 -33.4626 -155.457 -33.4623 -353.599 -9.9965 -155.456 -9.996 -105.713 GPRESSURE: 1711000 -267.261 -32.6824 -122.013 -44.0871 -321.824 11.1937 -188.226 76.6805 -104.393 PRESSAVG: 1711000 40.7903 9.14137 -26.3768 9.14134 -22.4102 -30.8951 -26.3768 -30.8951 -14.5606 GPRESSAVG: 1711000 40.6658 8.60999 -25.8459 9.41343 -22.2036 -31.182 -26.5583 -30.9541 -14.5305 TIMING: 1711000 CPU: 4445.35, 0.00265231/step Wall: 4445.35, 0.00265231/step, 6.10695 hours remaining, 204.566406 MB of memory in use. ENERGY: 1711000 666.6847 1944.4728 1846.8181 99.2189 -212577.6202 17855.9373 0.0000 0.0000 34481.8799 -155682.6084 298.5123 -190164.4883 -155587.0186 299.7730 -261.6922 -231.1592 564884.0442 1.2732 1.3105 PRESSURE: 1712000 78.1665 -120.882 85.084 -120.883 162.362 54.1111 85.0838 54.1104 -296.174 GPRESSURE: 1712000 96.848 -134.674 63.576 -162.566 197.719 -2.66662 94.033 135.813 -246.138 PRESSAVG: 1712000 33.9418 -15.6111 5.16577 -15.6111 -19.4775 14.6392 5.16574 14.6392 -11.8631 GPRESSAVG: 1712000 34.1586 -15.665 5.07406 -15.5687 -19.6512 14.4315 4.93024 14.6337 -11.8074 TIMING: 1712000 CPU: 4447.92, 0.00257086/step Wall: 4447.92, 0.00257086/step, 5.91869 hours remaining, 204.566406 MB of memory in use. ENERGY: 1712000 622.8508 1865.2874 1859.7743 107.6700 -213184.3643 18441.2579 0.0000 0.0000 34533.5029 -155754.0210 298.9592 -190287.5239 -155662.5039 298.6881 -18.5485 16.1430 562182.6647 0.8671 0.9000 LDB: ============= START OF LOAD BALANCING ============== 4451.95 LDB: ============== END OF LOAD BALANCING =============== 4451.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4451.95 LDB: ============= START OF LOAD BALANCING ============== 4452.2 LDB: Largest compute 5797 load 0.023852 is 20.0% of average load 0.119481 LDB: Average compute 0.001362 is 1.1% of average load 0.119481 LDB: TIME 4452.21 LOAD: AVG 0.119481 MAX 0.174859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 4452.21 LOAD: AVG 0.119481 MAX 0.174859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.098 MB LDB: TIME 4452.21 LOAD: AVG 0.119481 MAX 0.174859 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.098 MB LDB: ============== END OF LOAD BALANCING =============== 4452.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4452.22 PRESSURE: 1713000 -98.2877 -83.0051 -66.6627 -83.0046 -172.822 -31.8824 -66.6627 -31.8846 63.5693 GPRESSURE: 1713000 -109.211 -171.56 -36.6818 -7.66956 -152.048 -54.7492 -127.233 -0.524548 150.759 PRESSAVG: 1713000 5.96327 -17.9434 19.2955 -17.9433 -20.2367 4.55543 19.2954 4.55543 18.7103 GPRESSAVG: 1713000 5.7155 -17.808 19.0487 -18.3119 -20.1264 4.02033 19.0781 4.91322 18.8534 TIMING: 1713000 CPU: 4450.51, 0.00258447/step Wall: 4450.51, 0.00258447/step, 5.94931 hours remaining, 203.476562 MB of memory in use. ENERGY: 1713000 623.3309 1922.0294 1832.0181 115.2381 -213101.5005 18218.9451 0.0000 0.0000 34614.7124 -155775.2263 299.6622 -190389.9387 -155681.9018 299.0119 -69.1802 -36.8336 561868.4549 1.4789 1.4809 PRESSURE: 1714000 -211.276 189.204 -104.32 189.205 58.5376 25.6399 -104.318 25.6392 -48.9335 GPRESSURE: 1714000 -130.154 138.211 -4.27347 194.064 40.0716 29.2005 -113.236 45.6306 -14.8284 PRESSAVG: 1714000 -9.36872 26.9676 4.45233 26.9676 -5.28976 -2.09613 4.45236 -2.09615 7.52277 GPRESSAVG: 1714000 -9.17438 26.6584 4.81719 27.3145 -5.48685 -1.97609 4.17937 -2.09452 7.4592 TIMING: 1714000 CPU: 4453.09, 0.00258489/step Wall: 4453.09, 0.00258489/step, 5.94955 hours remaining, 203.476562 MB of memory in use. ENERGY: 1714000 628.8192 1909.4740 1848.4633 101.0625 -212887.3696 18205.7203 0.0000 0.0000 34325.0214 -155868.8089 297.1543 -190193.8303 -155779.1525 298.7800 -67.2240 -34.9702 561974.6525 -2.3786 -2.4007 PRESSURE: 1715000 -238.121 -78.6016 85.0689 -78.6021 -518.312 66.3109 85.0698 66.3121 -41.8802 GPRESSURE: 1715000 -221.426 -41.6031 44.4906 -169.86 -463.53 -18.0761 48.7904 32.4914 -2.4577 PRESSAVG: 1715000 -17.1402 19.8488 -17.378 19.8488 11.67 -22.15 -17.378 -22.15 15.3074 GPRESSAVG: 1715000 -17.2787 19.7175 -17.8263 19.9419 11.7942 -22.2421 -16.7388 -22.8692 15.3394 TIMING: 1715000 CPU: 4455.68, 0.00258255/step Wall: 4455.68, 0.00258255/step, 5.94344 hours remaining, 203.476562 MB of memory in use. ENERGY: 1715000 686.7213 1874.2487 1820.2311 107.9210 -213185.6869 18003.7335 0.0000 0.0000 34666.2045 -156026.6268 300.1080 -190692.8313 -155936.7010 299.0393 -266.1045 -229.1379 561556.6189 3.2791 3.2850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1715000 WRITING VELOCITIES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1715000 WRITING COORDINATES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1716000 54.58 -15.8959 -123.04 -15.8974 -320.128 100.356 -123.04 100.355 44.8279 GPRESSURE: 1716000 83.3167 -14.5183 -56.3544 46.3709 -279.982 29.7502 -169.611 111.489 65.501 PRESSAVG: 1716000 3.3743 -6.28537 -10.4692 -6.28536 -40.9894 38.047 -10.4691 38.047 18.0813 GPRESSAVG: 1716000 3.38718 -5.90129 -10.2519 -6.58748 -41.1568 38.5282 -10.6302 37.5454 18.0633 TIMING: 1716000 CPU: 4458.28, 0.00260759/step Wall: 4458.28, 0.00260759/step, 6.00036 hours remaining, 203.476562 MB of memory in use. ENERGY: 1716000 652.0168 1910.1454 1855.5605 97.2954 -213116.9533 18015.1178 0.0000 0.0000 34519.1589 -156067.6584 298.8350 -190586.8173 -155971.0140 298.6688 -73.5733 -43.7213 563372.7978 -6.5113 -6.5688 LDB: ============= START OF LOAD BALANCING ============== 4462.31 LDB: ============== END OF LOAD BALANCING =============== 4462.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4462.31 LDB: ============= START OF LOAD BALANCING ============== 4462.57 LDB: Largest compute 5797 load 0.024377 is 20.4% of average load 0.119552 LDB: Average compute 0.001367 is 1.1% of average load 0.119552 LDB: TIME 4462.57 LOAD: AVG 0.119552 MAX 0.174121 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.02 MB LDB: TIME 4462.57 LOAD: AVG 0.119552 MAX 0.174121 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.266 MB LDB: TIME 4462.57 LOAD: AVG 0.119552 MAX 0.174121 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.266 MB LDB: ============== END OF LOAD BALANCING =============== 4462.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4462.58 PRESSURE: 1717000 66.3182 110.83 94.1225 110.83 -139.783 -268.684 94.1224 -268.683 153.266 GPRESSURE: 1717000 82.5286 117.738 97.4589 66.3624 -121.399 -240.202 46.7798 -273.926 203.329 PRESSAVG: 1717000 13.4338 -10.7538 -35.0418 -10.7538 -15.7261 12.8767 -35.0418 12.8767 17.9049 GPRESSAVG: 1717000 13.4243 -10.9759 -34.8698 -10.5052 -15.8227 13.0736 -35.146 13.0724 17.7991 TIMING: 1717000 CPU: 4460.88, 0.0025991/step Wall: 4460.88, 0.0025991/step, 5.98009 hours remaining, 207.078125 MB of memory in use. ENERGY: 1717000 626.1632 1897.3528 1842.6369 110.9089 -213170.5954 18218.1272 0.0000 0.0000 34507.5083 -155967.8980 298.7342 -190475.4064 -155872.0617 298.4732 26.6002 54.8197 560288.4288 5.2042 5.1336 PRESSURE: 1718000 239.326 97.2459 34.3357 97.2468 -58.9711 -0.83373 34.3363 -0.834021 63.9152 GPRESSURE: 1718000 192.277 171.974 -8.91006 33.1376 9.29949 30.9523 5.18744 -53.1778 136.42 PRESSAVG: 1718000 -20.9134 18.4159 36.0374 18.4158 -2.78306 -46.9074 36.0374 -46.9074 30.6527 GPRESSAVG: 1718000 -20.7033 18.45 36.3645 18.0482 -3.0389 -46.9872 35.9015 -46.6724 30.7205 TIMING: 1718000 CPU: 4463.47, 0.00258554/step Wall: 4463.47, 0.00258554/step, 5.94817 hours remaining, 207.335938 MB of memory in use. ENERGY: 1718000 638.9603 1848.8674 1840.2656 93.6960 -213415.3219 18289.0846 0.0000 0.0000 34633.7401 -156070.7079 299.8269 -190704.4480 -155977.3051 298.6912 81.4232 112.6654 559559.4736 2.3187 2.3261 PRESSURE: 1719000 72.8563 39.5758 -13.4437 39.5747 -108.821 -66.397 -13.4444 -66.3957 -66.2632 GPRESSURE: 1719000 52.1196 25.7232 -48.7132 -37.64 -53.0096 -65.1151 65.1744 -34.1778 -14.6057 PRESSAVG: 1719000 22.4776 -0.95312 6.75588 -0.95313 -19.2843 -6.90641 6.75588 -6.90644 0.244671 GPRESSAVG: 1719000 22.1705 -1.01983 6.12571 -1.15337 -19.0937 -6.38174 7.02249 -7.22256 0.406111 TIMING: 1719000 CPU: 4466.04, 0.00257244/step Wall: 4466.04, 0.00257244/step, 5.91733 hours remaining, 207.335938 MB of memory in use. ENERGY: 1719000 642.6682 1846.4099 1875.5987 116.7621 -212786.1482 17887.0596 0.0000 0.0000 34484.1244 -155933.5253 298.5317 -190417.6497 -155844.5138 298.6134 -34.0759 -5.1652 560933.0324 1.1460 1.1610 PRESSURE: 1720000 -41.1963 -98.1832 44.5417 -98.1833 36.0098 -0.506471 44.5422 -0.506233 219.097 GPRESSURE: 1720000 -31.394 -82.8974 34.649 -150.068 44.0583 -9.2237 97.3359 -13.7782 294.926 PRESSAVG: 1720000 -10.9267 -3.97184 -11.9207 -3.97186 -48.276 9.97027 -11.9207 9.97022 29.9028 GPRESSAVG: 1720000 -10.6706 -4.11842 -11.8036 -3.70549 -48.2778 9.73245 -12.0945 10.3316 29.9473 TIMING: 1720000 CPU: 4468.62, 0.00258288/step Wall: 4468.62, 0.00258288/step, 5.94063 hours remaining, 207.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720000 629.8223 1859.5550 1854.7076 105.4359 -213515.7072 18393.4059 0.0000 0.0000 34515.2981 -156157.4824 298.8016 -190672.7805 -156061.4644 297.8354 71.3035 102.5300 561437.1770 -9.7666 -9.6670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1720000 WRITING COORDINATES TO RESTART FILE AT STEP 1720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4472.72 LDB: ============== END OF LOAD BALANCING =============== 4472.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4472.72 LDB: ============= START OF LOAD BALANCING ============== 4472.97 LDB: Largest compute 5797 load 0.023673 is 19.8% of average load 0.119472 LDB: Average compute 0.001366 is 1.1% of average load 0.119472 LDB: TIME 4472.98 LOAD: AVG 0.119472 MAX 0.17527 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.715 MB LDB: TIME 4472.98 LOAD: AVG 0.119472 MAX 0.17527 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.715 MB LDB: TIME 4472.98 LOAD: AVG 0.119472 MAX 0.17527 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4472.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4472.98 PRESSURE: 1721000 223.397 31.0875 -186.405 31.0868 72.2843 -118.494 -186.406 -118.494 -59.6568 GPRESSURE: 1721000 209.632 -3.68952 -155.521 23.389 179.264 -118.054 -180.556 -144.961 -64.574 PRESSAVG: 1721000 31.4302 -11.6884 -42.7271 -11.6884 -31.0808 -15.0479 -42.7271 -15.0479 19.9844 GPRESSAVG: 1721000 31.4106 -11.4001 -42.4599 -11.6348 -31.0023 -15.1006 -42.6493 -15.4552 19.8507 TIMING: 1721000 CPU: 4471.27, 0.00265113/step Wall: 4471.27, 0.00265113/step, 6.09685 hours remaining, 207.058594 MB of memory in use. ENERGY: 1721000 642.6965 1836.1316 1829.2970 101.0486 -213559.3764 18448.1881 0.0000 0.0000 34514.6608 -156187.3538 298.7961 -190702.0146 -156085.2090 298.1903 78.6749 108.1076 561318.1714 6.7780 6.7530 PRESSURE: 1722000 9.69257 167.046 -60.3936 167.046 -190.997 -25.0658 -60.3943 -25.0645 -58.0652 GPRESSURE: 1722000 43.2432 226.14 25.0566 138.481 -182.345 -29.1765 -41.6175 3.46182 -10.31 PRESSAVG: 1722000 -27.5893 2.07512 -23.1649 2.0751 34.5501 -27.2293 -23.1649 -27.2293 7.15457 GPRESSAVG: 1722000 -28.0222 2.09022 -23.0933 1.8301 34.721 -27.7219 -22.864 -26.7695 7.33617 TIMING: 1722000 CPU: 4473.84, 0.00256938/step Wall: 4473.84, 0.00256938/step, 5.90814 hours remaining, 207.261719 MB of memory in use. ENERGY: 1722000 613.7152 1872.1971 1840.6438 104.8286 -213140.1016 18150.3156 0.0000 0.0000 34390.8142 -156167.5872 297.7239 -190558.4013 -156075.1137 297.7765 -79.7900 -49.8038 563076.7141 4.7051 4.6783 PRESSURE: 1723000 45.7841 46.5947 -65.8536 46.595 52.3176 -1.23038 -65.8529 -1.22891 120.374 GPRESSURE: 1723000 102.689 86.2909 -64.3351 39.4299 78.6281 -20.0659 17.2297 4.18438 140.91 PRESSAVG: 1723000 44.8067 15.6532 -4.31365 15.6532 -37.7789 19.6318 -4.31366 19.6318 -9.10984 GPRESSAVG: 1723000 45.2435 15.7 -4.32796 15.6952 -37.8578 20.0589 -4.6926 19.206 -9.31315 TIMING: 1723000 CPU: 4476.42, 0.00257697/step Wall: 4476.42, 0.00257697/step, 5.92489 hours remaining, 207.261719 MB of memory in use. ENERGY: 1723000 624.3651 1872.0027 1821.0063 108.7267 -213348.4823 18424.2911 0.0000 0.0000 34285.8676 -156212.2228 296.8154 -190498.0904 -156121.1149 297.9433 72.8251 107.4091 562152.2854 -0.6940 -0.6425 PRESSURE: 1724000 -74.957 -57.5012 115.141 -57.5023 -18.0881 -43.4705 115.141 -43.4694 -128.148 GPRESSURE: 1724000 -19.4925 -16.5133 150.114 -92.6089 -10.2265 -56.7882 20.9021 -38.9187 -100.75 PRESSAVG: 1724000 8.31347 22.7872 1.08144 22.7872 32.6721 -25.0902 1.08145 -25.0902 -20.0036 GPRESSAVG: 1724000 8.23427 23.1268 0.972327 22.8409 32.6656 -25.0442 1.10549 -24.7868 -19.919 TIMING: 1724000 CPU: 4479, 0.00258248/step Wall: 4479, 0.00258248/step, 5.93683 hours remaining, 207.261719 MB of memory in use. ENERGY: 1724000 627.0973 1864.6147 1841.7900 119.2666 -212540.0813 17821.5455 0.0000 0.0000 34456.3723 -155809.3950 298.2915 -190265.7673 -155713.3839 297.7091 -73.7310 -43.4896 563057.0209 6.9940 6.9936 LDB: ============= START OF LOAD BALANCING ============== 4483.03 LDB: ============== END OF LOAD BALANCING =============== 4483.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4483.03 LDB: ============= START OF LOAD BALANCING ============== 4483.29 LDB: Largest compute 5797 load 0.024802 is 20.7% of average load 0.119563 LDB: Average compute 0.001364 is 1.1% of average load 0.119563 LDB: TIME 4483.29 LOAD: AVG 0.119563 MAX 0.174552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.234 MB LDB: TIME 4483.29 LOAD: AVG 0.119563 MAX 0.174552 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.234 MB LDB: TIME 4483.3 LOAD: AVG 0.119563 MAX 0.174552 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4483.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4483.3 PRESSURE: 1725000 16.468 52.9537 59.1402 52.9536 -72.38 -35.7359 59.1395 -35.7363 -218.506 GPRESSURE: 1725000 48.276 81.1137 22.5023 -16.8377 -8.37995 -78.5376 107.787 -65.303 -219.276 PRESSAVG: 1725000 -27.3123 3.81569 5.39687 3.81568 -2.57666 6.68795 5.39687 6.68798 11.8986 GPRESSAVG: 1725000 -27.3276 3.89961 5.37652 3.40023 -2.56095 6.19247 5.64874 7.16996 11.9353 TIMING: 1725000 CPU: 4481.6, 0.00259848/step Wall: 4481.6, 0.00259848/step, 5.97289 hours remaining, 207.082031 MB of memory in use. ENERGY: 1725000 665.2594 1865.9589 1831.1829 104.8057 -212806.6515 18051.8921 0.0000 0.0000 34321.7378 -155965.8148 297.1259 -190287.5526 -155867.1118 299.3939 -91.4727 -59.7935 561904.0103 -5.9968 -5.9844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1725000 WRITING COORDINATES TO RESTART FILE AT STEP 1725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1726000 -104.066 -14.0087 113.95 -14.0087 177.166 66.8015 113.95 66.803 -188.187 GPRESSURE: 1726000 -76.3823 -0.9654 97.0644 -5.19104 215.489 124.886 99.9361 17.7032 -147.456 PRESSAVG: 1726000 -10.0547 -7.08513 -7.5191 -7.08518 -6.47166 -12.1351 -7.51908 -12.1351 20.4395 GPRESSAVG: 1726000 -10.0483 -7.49806 -7.47522 -6.89642 -6.43932 -11.6863 -7.8315 -12.0963 20.6104 TIMING: 1726000 CPU: 4484.23, 0.00262694/step Wall: 4484.23, 0.00262694/step, 6.03758 hours remaining, 207.148438 MB of memory in use. ENERGY: 1726000 633.1491 1869.4076 1864.6109 118.3421 -213039.9578 18187.6584 0.0000 0.0000 34549.3600 -155817.4297 299.0965 -190366.7897 -155720.8457 299.1827 -38.3624 -2.7834 560923.8845 1.3044 1.3742 PRESSURE: 1727000 -198.515 27.4448 13.3004 27.4451 -89.8471 -24.5301 13.3005 -24.5296 10.7605 GPRESSURE: 1727000 -102.647 43.4176 82.6511 9.08564 -108.208 25.7991 -33.4876 41.1614 27.5908 PRESSAVG: 1727000 34.8486 -0.429967 -13.4766 -0.42996 -25.5746 -2.12611 -13.4766 -2.12612 -23.1353 GPRESSAVG: 1727000 34.7457 -0.452756 -13.1511 -0.851228 -25.1894 -2.01627 -13.7975 -2.21106 -23.4258 TIMING: 1727000 CPU: 4486.8, 0.0025677/step Wall: 4486.8, 0.0025677/step, 5.90072 hours remaining, 207.148438 MB of memory in use. ENERGY: 1727000 665.9389 1850.3445 1861.0726 93.9645 -213003.1134 18056.6233 0.0000 0.0000 34618.4169 -155856.7528 299.6943 -190475.1697 -155768.9580 299.4549 -92.5339 -61.0881 562997.6594 -4.6204 -4.6232 PRESSURE: 1728000 -11.0914 178.458 192.103 178.458 11.6408 -212.006 192.102 -212.007 26.0181 GPRESSURE: 1728000 55.5582 153.935 173.286 206.554 22.9294 -160.459 167.087 -195.505 43.374 PRESSAVG: 1728000 -3.07064 -19.4163 -18.3148 -19.4162 14.586 -19.0832 -18.3148 -19.0832 -12.2125 GPRESSAVG: 1728000 -2.86246 -19.4874 -18.331 -19.1461 14.2606 -19.2391 -17.8195 -19.1989 -12.1392 TIMING: 1728000 CPU: 4489.36, 0.00256451/step Wall: 4489.36, 0.00256451/step, 5.89267 hours remaining, 207.148438 MB of memory in use. ENERGY: 1728000 634.1592 1893.2848 1844.1009 112.3710 -213102.9135 18378.1917 0.0000 0.0000 34446.8200 -155793.9859 298.2088 -190240.8060 -155708.7432 298.9530 8.8558 40.6205 562483.6122 -0.2324 -0.2470 LDB: ============= START OF LOAD BALANCING ============== 4493.38 LDB: ============== END OF LOAD BALANCING =============== 4493.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4493.38 LDB: ============= START OF LOAD BALANCING ============== 4493.64 LDB: Largest compute 5797 load 0.024138 is 20.2% of average load 0.119533 LDB: Average compute 0.001366 is 1.1% of average load 0.119533 LDB: TIME 4493.64 LOAD: AVG 0.119533 MAX 0.173645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.316 MB LDB: TIME 4493.64 LOAD: AVG 0.119533 MAX 0.173645 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.32 MB LDB: TIME 4493.64 LOAD: AVG 0.119533 MAX 0.173645 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.32 MB LDB: ============== END OF LOAD BALANCING =============== 4493.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4493.65 PRESSURE: 1729000 -159.131 -100.421 107.038 -100.422 23.4962 25.336 107.038 25.3367 81.4307 GPRESSURE: 1729000 -130.202 -52.7763 101.599 -51.7166 62.2958 97.9079 116.862 -16.1198 106.521 PRESSAVG: 1729000 18.9731 23.3412 10.3322 23.3412 14.2786 -2.55413 10.3322 -2.55416 -25.245 GPRESSAVG: 1729000 18.7097 23.7375 10.0584 23.1473 14.5541 -2.5914 10.6811 -2.67815 -25.0484 TIMING: 1729000 CPU: 4491.94, 0.00258367/step Wall: 4491.94, 0.00258367/step, 5.93598 hours remaining, 205.539062 MB of memory in use. ENERGY: 1729000 665.3726 1935.9216 1840.3034 109.5598 -213231.2974 18355.8663 0.0000 0.0000 34501.3736 -155822.9000 298.6810 -190324.2736 -155731.7977 299.0835 -18.0680 12.8718 561755.7650 2.6689 2.7385 PRESSURE: 1730000 -79.0723 46.1257 47.0802 46.1258 2.58331 34.765 47.0802 34.766 -276.305 GPRESSURE: 1730000 29.1083 26.7364 57.7139 41.435 -2.40985 -29.4669 -31.3216 111.527 -276.114 PRESSAVG: 1730000 16.0275 -10.9679 -4.19766 -10.9679 2.30654 -2.73314 -4.19767 -2.73313 -15.4209 GPRESSAVG: 1730000 15.8732 -11.1507 -4.15276 -11.2257 2.37598 -2.7372 -4.38143 -2.56281 -15.3216 TIMING: 1730000 CPU: 4494.53, 0.0025852/step Wall: 4494.53, 0.0025852/step, 5.93878 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730000 618.1472 1943.6191 1829.0578 104.5529 -212889.2195 18002.5070 0.0000 0.0000 34618.4184 -155772.9172 299.6943 -190391.3355 -155679.4478 298.9370 -117.5981 -83.1386 561987.6019 0.9711 0.9759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1730000 WRITING COORDINATES TO RESTART FILE AT STEP 1730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1731000 -17.1799 -4.27019 132.637 -4.27074 198.876 -20.6925 132.636 -20.6938 93.0312 GPRESSURE: 1731000 111.4 57.4717 165.121 -62.1446 180.144 -69.0131 106.385 -16.7525 89.6652 PRESSAVG: 1731000 16.5989 6.94104 7.57056 6.94103 38.3568 -3.88102 7.57054 -3.88103 -36.6529 GPRESSAVG: 1731000 16.8478 7.06086 7.57167 7.08449 38.4077 -4.2784 7.56079 -3.7779 -36.7032 TIMING: 1731000 CPU: 4497.61, 0.00307533/step Wall: 4497.61, 0.00307533/step, 7.06385 hours remaining, 205.664062 MB of memory in use. ENERGY: 1731000 647.0139 1875.0403 1854.4324 110.8924 -213224.8437 18456.3720 0.0000 0.0000 34600.5693 -155680.5233 299.5398 -190281.0926 -155588.1165 299.4354 91.5756 127.0697 561534.0074 6.1009 6.1841 PRESSURE: 1732000 110.653 199.223 -49.5506 199.223 -56.4344 -31.5407 -49.5501 -31.5399 258.416 GPRESSURE: 1732000 177.405 254.844 -115.942 88.9957 -11.5955 9.74615 -56.5589 -22.1975 250.423 PRESSAVG: 1732000 34.2477 -16.9678 -13.8885 -16.9678 -50.3493 -17.7377 -13.8885 -17.7376 25.2704 GPRESSAVG: 1732000 34.2412 -16.8343 -14.3404 -16.6279 -50.4419 -17.3295 -13.2434 -17.9819 25.4292 TIMING: 1732000 CPU: 4500.2, 0.00259428/step Wall: 4500.2, 0.00259428/step, 5.95819 hours remaining, 205.664062 MB of memory in use. ENERGY: 1732000 662.8561 1872.0047 1839.9958 102.7888 -213442.7003 18617.3151 0.0000 0.0000 34642.3804 -155705.3594 299.9017 -190347.7398 -155606.4753 299.3485 104.2115 138.7441 564474.9558 3.0563 3.0762 LDB: ============= START OF LOAD BALANCING ============== 4504.23 LDB: ============== END OF LOAD BALANCING =============== 4504.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4504.23 LDB: ============= START OF LOAD BALANCING ============== 4504.49 LDB: Largest compute 5797 load 0.024629 is 20.6% of average load 0.119502 LDB: Average compute 0.001368 is 1.1% of average load 0.119502 LDB: TIME 4504.49 LOAD: AVG 0.119502 MAX 0.169537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.824 MB LDB: TIME 4504.49 LOAD: AVG 0.119502 MAX 0.169537 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: TIME 4504.49 LOAD: AVG 0.119502 MAX 0.169537 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4504.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4504.5 PRESSURE: 1733000 99.8292 -10.1749 62.6428 -10.1757 336.354 43.9864 62.6434 43.9874 -99.9005 GPRESSURE: 1733000 112.119 -29.9226 22.3245 -25.0987 318.16 46.7265 43.4643 12.3563 12.6836 PRESSAVG: 1733000 -9.06715 8.36571 15.7001 8.36574 33.2366 -8.42661 15.7001 -8.42661 -17.1888 GPRESSAVG: 1733000 -8.9531 8.39424 16.2504 8.25145 33.1685 -8.0899 15.3574 -8.60537 -17.3035 TIMING: 1733000 CPU: 4502.82, 0.0026171/step Wall: 4502.82, 0.0026171/step, 6.00988 hours remaining, 205.082031 MB of memory in use. ENERGY: 1733000 624.6800 1884.6588 1844.8583 102.4960 -212863.1872 18277.5906 0.0000 0.0000 34625.6639 -155503.2395 299.7570 -190128.9034 -155413.8432 299.3872 112.0944 147.6542 562387.0287 2.3269 2.3040 PRESSURE: 1734000 4.21681 77.0954 -89.0798 77.0953 43.3632 12.6182 -89.0803 12.6178 154.766 GPRESSURE: 1734000 40.8177 89.1966 -108.306 -80.9925 98.2684 -31.9274 -60.7072 55.4856 167.211 PRESSAVG: 1734000 -2.86528 6.77399 1.49866 6.77397 -15.8699 -10.6016 1.49868 -10.6015 13.3891 GPRESSAVG: 1734000 -3.07935 6.61653 1.23141 6.74121 -15.5846 -10.3154 1.94948 -10.6868 13.3562 TIMING: 1734000 CPU: 4505.4, 0.00258089/step Wall: 4505.4, 0.00258089/step, 5.92601 hours remaining, 205.152344 MB of memory in use. ENERGY: 1734000 607.8910 1893.7676 1846.2271 122.3320 -212942.1018 18076.5454 0.0000 0.0000 34747.3809 -155647.9578 300.8107 -190395.3387 -155553.1079 299.7676 67.4488 102.0992 562646.3451 -1.7820 -1.7693 PRESSURE: 1735000 184.925 -121.467 -77.5288 -121.466 21.5387 -136.383 -77.53 -136.384 375.41 GPRESSURE: 1735000 208.222 -131.693 -123.485 -155.872 46.0609 -214.63 -7.47647 -78.262 428.229 PRESSAVG: 1735000 -6.25641 2.92989 11.2199 2.9299 -29.8593 12.8293 11.22 12.8293 31.9202 GPRESSAVG: 1735000 -6.26698 3.00348 11.6195 3.05658 -30.1733 12.4413 10.6012 13.3302 31.9673 TIMING: 1735000 CPU: 4507.97, 0.00257716/step Wall: 4507.97, 0.00257716/step, 5.91673 hours remaining, 205.152344 MB of memory in use. ENERGY: 1735000 592.9407 1861.8648 1859.6649 102.9285 -213420.4415 18486.8255 0.0000 0.0000 34690.1096 -155826.1075 300.3149 -190516.2171 -155725.6986 299.1129 193.9582 227.5042 560937.6980 -1.3985 -1.4910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1735000 WRITING COORDINATES TO RESTART FILE AT STEP 1735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1736000 -117.359 -223.998 248.209 -223.999 -255.641 -63.1299 248.21 -63.1288 175.663 GPRESSURE: 1736000 -112.1 -201.916 222.807 -245.807 -194.99 -5.2387 324.485 -71.0753 201.882 PRESSAVG: 1736000 8.21102 -3.47559 -31.1405 -3.47563 -21.5607 1.87121 -31.1405 1.87117 -4.69301 GPRESSAVG: 1736000 8.36386 -3.37388 -31.324 -3.43189 -21.5268 2.10251 -30.5462 1.5635 -4.99778 TIMING: 1736000 CPU: 4510.66, 0.0026805/step Wall: 4510.66, 0.0026805/step, 6.15324 hours remaining, 205.152344 MB of memory in use. ENERGY: 1736000 660.6488 1861.2507 1837.2656 113.7653 -213357.8926 18261.9537 0.0000 0.0000 34300.2996 -156322.7089 296.9403 -190623.0085 -156229.3915 298.1669 -65.7790 -35.0695 559913.6416 -6.0142 -6.0536 LDB: ============= START OF LOAD BALANCING ============== 4514.68 LDB: ============== END OF LOAD BALANCING =============== 4514.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4514.68 LDB: ============= START OF LOAD BALANCING ============== 4514.94 LDB: Largest compute 5797 load 0.023945 is 20.0% of average load 0.119479 LDB: Average compute 0.001371 is 1.1% of average load 0.119479 LDB: TIME 4514.94 LOAD: AVG 0.119479 MAX 0.169527 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.074 MB LDB: TIME 4514.94 LOAD: AVG 0.119479 MAX 0.169527 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.277 MB LDB: TIME 4514.94 LOAD: AVG 0.119479 MAX 0.169527 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4514.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4514.95 PRESSURE: 1737000 -164.254 105.441 33.6206 105.441 -461.427 83.613 33.6191 83.6119 -39.6202 GPRESSURE: 1737000 -193.282 34.0343 -47.9596 44.2037 -378.844 82.7597 12.3458 87.3401 6.62168 PRESSAVG: 1737000 26.5647 -7.30586 -6.83127 -7.30583 -38.9541 30.5751 -6.83126 30.5751 13.6102 GPRESSAVG: 1737000 26.4491 -7.43858 -6.37349 -7.18198 -38.9791 30.292 -7.54107 30.9183 13.5876 TIMING: 1737000 CPU: 4513.24, 0.00258919/step Wall: 4513.24, 0.00258919/step, 5.94292 hours remaining, 204.242188 MB of memory in use. ENERGY: 1737000 670.0592 1891.9739 1847.1794 103.7735 -213444.2718 18083.7820 0.0000 0.0000 34310.9752 -156536.5286 297.0327 -190847.5038 -156436.2924 297.6277 -221.7671 -188.5014 562023.1375 0.4070 0.3525 PRESSURE: 1738000 -12.961 138.448 -44.149 138.447 -158.609 87.5214 -44.1501 87.5203 70.8406 GPRESSURE: 1738000 -27.9222 182.609 -36.7378 165.519 -96.4255 73.6802 -63.693 90.3894 119.019 PRESSAVG: 1738000 28.5819 14.5878 -28.3229 14.5878 -26.3728 35.2846 -28.323 35.2845 2.96093 GPRESSAVG: 1738000 28.7493 15.0955 -28.3167 14.7205 -26.2052 35.2609 -28.2682 35.3475 2.53246 TIMING: 1738000 CPU: 4515.84, 0.002591/step Wall: 4515.84, 0.002591/step, 5.94635 hours remaining, 204.445312 MB of memory in use. ENERGY: 1738000 648.7752 1879.2858 1832.2294 102.2526 -213087.8579 18070.2645 0.0000 0.0000 34500.2060 -156054.8444 298.6709 -190555.0504 -155967.6773 297.4106 -33.5764 -1.7762 562162.1077 1.7233 1.6922 PRESSURE: 1739000 -55.6733 -147.856 -84.5545 -147.855 -121.58 128.16 -84.5545 128.161 -355.49 GPRESSURE: 1739000 -75.9476 -237.209 -149.595 -57.4546 -125.944 36.1043 -14.6998 115.675 -239.533 PRESSAVG: 1739000 20.4352 6.29315 -34.5058 6.29314 0.50037 7.53203 -34.5058 7.532 -18.4603 GPRESSAVG: 1739000 20.3754 5.8433 -34.1673 6.30339 0.591669 7.26124 -34.3298 7.71549 -18.2758 TIMING: 1739000 CPU: 4518.42, 0.00258703/step Wall: 4518.42, 0.00258703/step, 5.93651 hours remaining, 204.445312 MB of memory in use. ENERGY: 1739000 624.5457 1856.9173 1855.4744 104.7596 -213085.0140 18060.9701 0.0000 0.0000 34405.2894 -156177.0574 297.8492 -190582.3468 -156079.9387 297.8548 -177.5812 -147.1415 562726.0881 0.8251 0.8971 PRESSURE: 1740000 -132.605 115.252 -10.7959 115.252 36.4469 -49.9314 -10.7954 -49.9299 124.893 GPRESSURE: 1740000 -64.8344 178.453 -21.8802 45.3828 68.881 -122.126 31.5832 18.3473 127.198 PRESSAVG: 1740000 7.32171 5.13269 7.27209 5.13266 13.2327 18.9115 7.27209 18.9115 -15.6328 GPRESSAVG: 1740000 7.55236 5.54263 7.19572 4.76879 12.9456 19.4018 7.06721 18.6493 -15.5117 TIMING: 1740000 CPU: 4521.02, 0.00259451/step Wall: 4521.02, 0.00259451/step, 5.95295 hours remaining, 204.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740000 645.4654 1818.2717 1845.0288 104.2314 -213147.5543 18376.8638 0.0000 0.0000 34536.6837 -155821.0093 298.9867 -190357.6931 -155731.2793 298.6105 9.5782 43.7481 563460.7382 1.6405 1.6621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1740000 WRITING COORDINATES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4525.1 LDB: ============== END OF LOAD BALANCING =============== 4525.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4525.1 LDB: ============= START OF LOAD BALANCING ============== 4525.36 LDB: Largest compute 5797 load 0.024729 is 20.7% of average load 0.119446 LDB: Average compute 0.001368 is 1.1% of average load 0.119446 LDB: TIME 4525.37 LOAD: AVG 0.119446 MAX 0.173751 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.945 MB LDB: TIME 4525.37 LOAD: AVG 0.119446 MAX 0.173751 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: TIME 4525.37 LOAD: AVG 0.119446 MAX 0.173751 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4525.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4525.37 PRESSURE: 1741000 208.591 -164.478 24.452 -164.477 89.2121 -83.0452 24.4516 -83.0452 -97.4447 GPRESSURE: 1741000 267.161 -165.542 -24.0349 -131.051 82.1812 -65.6207 8.64912 -79.7247 -63.8052 PRESSAVG: 1741000 -41.138 -15.1906 -7.57259 -15.1906 50.3345 12.0257 -7.57259 12.0257 -10.3911 GPRESSAVG: 1741000 -41.018 -15.7254 -7.48075 -14.6303 50.3581 11.8423 -7.74064 12.1423 -10.5563 TIMING: 1741000 CPU: 4523.67, 0.00265293/step Wall: 4523.67, 0.00265293/step, 6.08626 hours remaining, 203.972656 MB of memory in use. ENERGY: 1741000 652.5010 1881.0524 1836.3632 101.8560 -213162.1050 18371.1111 0.0000 0.0000 34460.3983 -155858.8230 298.3263 -190319.2213 -155764.5476 298.5116 66.7861 95.1791 562167.4794 -0.3982 -0.4054 PRESSURE: 1742000 219.036 -83.7261 -174.477 -83.726 -235.585 -94.9853 -174.477 -94.9856 -94.4392 GPRESSURE: 1742000 223.859 -62.6403 -187.823 -62.8758 -185.025 -107.033 -170.299 -107.749 -54.3322 PRESSAVG: 1742000 10.933 0.730984 1.5409 0.730986 -18.5706 2.82843 1.54088 2.82842 -3.92157 GPRESSAVG: 1742000 11.0757 1.13609 1.51741 0.533788 -18.6156 2.94332 1.72549 2.34949 -3.94637 TIMING: 1742000 CPU: 4526.25, 0.0025852/step Wall: 4526.25, 0.0025852/step, 5.93015 hours remaining, 204.175781 MB of memory in use. ENERGY: 1742000 641.2638 1908.5740 1825.1786 104.0460 -213020.1249 18184.8384 0.0000 0.0000 34692.1448 -155664.0794 300.3326 -190356.2241 -155573.6239 298.6481 -36.9960 -5.1661 562456.6988 -3.8530 -3.8288 PRESSURE: 1743000 55.5776 -142.276 -88.4153 -142.276 -146.54 -139.386 -88.4162 -139.387 -321.521 GPRESSURE: 1743000 65.3692 -175.554 -23.3122 9.07975 -113.176 -106.303 -84.9437 -174.936 -255.549 PRESSAVG: 1743000 -20.9613 19.8833 -1.39122 19.8834 1.00865 -14.7208 -1.3912 -14.7208 17.9339 GPRESSAVG: 1743000 -21.2499 19.6922 -1.4573 20.6241 0.828471 -14.9313 -0.937664 -14.3726 18.0682 TIMING: 1743000 CPU: 4528.84, 0.00258744/step Wall: 4528.84, 0.00258744/step, 5.93457 hours remaining, 204.175781 MB of memory in use. ENERGY: 1743000 643.1054 1927.9305 1833.7584 112.0346 -213238.9625 18274.8188 0.0000 0.0000 34614.6454 -155832.6693 299.6616 -190447.3147 -155730.3666 299.2307 -137.4944 -101.1187 562692.3265 -0.6729 -0.7844 PRESSURE: 1744000 92.0641 -137.269 65.8877 -137.269 -164.511 -22.491 65.888 -22.4912 -55.3209 GPRESSURE: 1744000 76.4175 -65.729 7.47911 -142.057 -109.845 -38.5546 132.266 30.9937 -0.763381 PRESSAVG: 1744000 17.8246 -7.40966 22.8314 -7.40966 22.4152 -19.5316 22.8314 -19.5316 -42.3363 GPRESSAVG: 1744000 17.7021 -7.19103 22.4604 -7.84523 22.433 -19.6292 22.5383 -19.774 -42.4624 TIMING: 1744000 CPU: 4531.42, 0.00257716/step Wall: 4531.42, 0.00257716/step, 5.91028 hours remaining, 204.175781 MB of memory in use. ENERGY: 1744000 641.8132 1925.7213 1854.9570 104.9168 -212971.4234 18065.7167 0.0000 0.0000 34713.7428 -155664.5556 300.5195 -190378.2984 -155566.6695 299.0436 -42.5894 -11.3969 561171.1768 -0.6988 -0.7758 LDB: ============= START OF LOAD BALANCING ============== 4535.44 LDB: ============== END OF LOAD BALANCING =============== 4535.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4535.44 LDB: ============= START OF LOAD BALANCING ============== 4535.7 LDB: Largest compute 5797 load 0.024971 is 20.9% of average load 0.119498 LDB: Average compute 0.001366 is 1.1% of average load 0.119498 LDB: TIME 4535.71 LOAD: AVG 0.119498 MAX 0.171574 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.938 MB LDB: TIME 4535.71 LOAD: AVG 0.119498 MAX 0.171574 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.938 MB LDB: TIME 4535.71 LOAD: AVG 0.119498 MAX 0.171574 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.938 MB LDB: ============== END OF LOAD BALANCING =============== 4535.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4535.71 PRESSURE: 1745000 -8.26874 -59.6965 11.8126 -59.6977 -67.4318 27.7652 11.8134 27.7658 -97.9818 GPRESSURE: 1745000 52.0046 -116.008 -45.9774 -33.4255 -41.1375 -58.8098 2.60628 -24.8439 -95.5649 PRESSAVG: 1745000 -43.7744 -2.79404 4.84768 -2.794 21.2687 10.8754 4.84767 10.8755 8.98519 GPRESSAVG: 1745000 -43.6513 -2.98576 4.84418 -2.97741 21.1047 10.7034 5.37015 10.8909 9.09779 TIMING: 1745000 CPU: 4534.01, 0.00259538/step Wall: 4534.01, 0.00259538/step, 5.95134 hours remaining, 205.265625 MB of memory in use. ENERGY: 1745000 601.9401 1881.3874 1816.3379 98.0260 -212932.9946 18130.0817 0.0000 0.0000 34336.6211 -156068.6005 297.2548 -190405.2216 -155971.6716 298.6569 -57.8941 -28.2326 562672.9269 -4.5068 -4.4830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1745000 WRITING COORDINATES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1746000 39.8749 -116.533 -34.494 -116.534 81.7938 -9.45049 -34.4945 -9.44941 -94.4329 GPRESSURE: 1746000 108.083 -94.1497 -61.1589 -141.313 77.9662 38.8433 48.3104 -12.2774 -65.2134 PRESSAVG: 1746000 -34.123 -6.17077 -31.723 -6.17074 23.999 -6.10619 -31.723 -6.10617 5.0423 GPRESSAVG: 1746000 -34.1148 -6.33111 -31.8042 -5.84723 24.2722 -5.8253 -31.828 -6.08257 4.75733 TIMING: 1746000 CPU: 4536.63, 0.00261141/step Wall: 4536.63, 0.00261141/step, 5.98738 hours remaining, 205.265625 MB of memory in use. ENERGY: 1746000 632.3383 1897.3239 1827.2510 109.1599 -213500.2661 18326.6446 0.0000 0.0000 34638.1892 -156069.3591 299.8655 -190707.5483 -155975.4321 298.5307 9.0786 40.2785 561849.6197 -1.6939 -1.6951 PRESSURE: 1747000 -367.309 62.8393 -62.4522 62.8388 67.1828 -46.7347 -62.4516 -46.7337 111.725 GPRESSURE: 1747000 -340.967 -58.5636 61.8081 52.509 115.676 -102.265 -136.997 -57.6725 137.866 PRESSAVG: 1747000 -22.707 -34.2779 -1.23356 -34.278 34.1801 -30.6923 -1.23352 -30.6922 0.763328 GPRESSAVG: 1747000 -22.6382 -34 -0.961278 -34.5469 34.1035 -31.2745 -1.62303 -30.6005 0.565523 TIMING: 1747000 CPU: 4539.22, 0.00259118/step Wall: 4539.22, 0.00259118/step, 5.94028 hours remaining, 205.265625 MB of memory in use. ENERGY: 1747000 651.5951 1881.5407 1839.3807 99.2086 -212751.3823 18093.5702 0.0000 0.0000 34204.2600 -155981.8270 296.1089 -190186.0870 -155889.1745 298.0072 -62.8005 -29.1417 562276.2521 4.0788 4.0103 PRESSURE: 1748000 -101.545 -147.163 137.42 -147.162 95.2398 105.35 137.419 105.349 96.0813 GPRESSURE: 1748000 -94.8455 -193.906 119.918 -177.638 157.352 81.8887 193.683 144.617 119.854 PRESSAVG: 1748000 3.90036 -8.50535 24.7507 -8.50535 -41.6444 -0.421044 24.7507 -0.420967 26.7815 GPRESSAVG: 1748000 3.93059 -8.38132 24.7992 -8.41853 -41.7095 0.103886 24.7721 -0.283279 26.7132 TIMING: 1748000 CPU: 4541.81, 0.00258869/step Wall: 4541.81, 0.00258869/step, 5.93385 hours remaining, 205.265625 MB of memory in use. ENERGY: 1748000 638.3490 1834.2121 1870.8717 110.4641 -213008.3662 18195.4110 0.0000 0.0000 34638.5418 -155720.5166 299.8685 -190359.0583 -155634.1328 298.8139 29.9255 60.7868 560653.4631 -3.6542 -3.6886 LDB: ============= START OF LOAD BALANCING ============== 4545.83 LDB: ============== END OF LOAD BALANCING =============== 4545.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4545.83 LDB: ============= START OF LOAD BALANCING ============== 4546.09 LDB: Largest compute 5797 load 0.023975 is 20.1% of average load 0.119552 LDB: Average compute 0.001361 is 1.1% of average load 0.119552 LDB: TIME 4546.09 LOAD: AVG 0.119552 MAX 0.170736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.266 MB LDB: TIME 4546.09 LOAD: AVG 0.119552 MAX 0.170736 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.266 MB LDB: TIME 4546.09 LOAD: AVG 0.119552 MAX 0.170736 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.266 MB LDB: ============== END OF LOAD BALANCING =============== 4546.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4546.1 PRESSURE: 1749000 80.0792 -73.9069 -227.273 -73.9063 -118.228 -170.898 -227.273 -170.898 -35.2876 GPRESSURE: 1749000 103.357 -86.2312 -183.4 -38.9426 -136.911 -159.637 -249.946 -118.865 47.6172 PRESSAVG: 1749000 38.122 -26.6263 19.507 -26.6263 -26.3458 -16.7429 19.507 -16.743 -11.862 GPRESSAVG: 1749000 38.1189 -26.3929 19.491 -26.8136 -26.4183 -16.5574 19.5242 -16.958 -11.9225 TIMING: 1749000 CPU: 4544.4, 0.00258933/step Wall: 4544.4, 0.00258933/step, 5.9346 hours remaining, 204.234375 MB of memory in use. ENERGY: 1749000 609.6907 1882.4612 1827.2137 108.4919 -212251.9822 17999.8255 0.0000 0.0000 34565.9797 -155258.3196 299.2403 -189824.2993 -155159.4676 300.4517 -24.4788 4.6878 562711.1271 -0.0286 -0.0740 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1750000 WRITING COORDINATES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1750000 -190.565 6.90286 11.5444 6.90331 -196.195 152.803 11.5434 152.803 46.2287 GPRESSURE: 1750000 -149.419 20.9813 -57.4773 14.4527 -117.674 213.378 95.9718 87.6392 34.5584 PRESSAVG: 1750000 11.5235 -14.888 -10.0278 -14.888 -6.06084 -4.9666 -10.0278 -4.96663 -9.7227 GPRESSAVG: 1750000 11.1063 -15.0837 -9.61022 -14.3252 -6.21183 -5.42869 -10.2734 -4.50845 -9.38044 TIMING: 1750000 CPU: 4547.03, 0.00263685/step Wall: 4547.03, 0.00263685/step, 6.04279 hours remaining, 204.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750000 627.3319 1915.2061 1823.3390 108.8273 -212416.0109 17889.3871 0.0000 0.0000 34467.6959 -155584.2236 298.3895 -190051.9194 -155487.7227 300.1012 -113.5105 -77.5114 562954.9290 -1.4200 -1.4953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750000 WRITING VELOCITIES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751000 -367.116 92.9858 -89.3186 92.9865 -89.1923 31.1201 -89.3193 31.1215 -84.9194 GPRESSURE: 1751000 -317.676 138.703 -56.4963 67.8385 -99.8446 28.7129 -152.744 -31.0416 -37.3023 PRESSAVG: 1751000 25.5967 12.2788 2.12442 12.2788 -14.7772 -4.63593 2.12442 -4.63595 11.0608 GPRESSAVG: 1751000 25.7587 12.6241 1.89192 12.0122 -14.9306 -4.32899 2.42358 -5.24694 11.002 TIMING: 1751000 CPU: 4549.64, 0.002603/step Wall: 4549.64, 0.002603/step, 5.96448 hours remaining, 204.437500 MB of memory in use. ENERGY: 1751000 585.2938 1862.9563 1834.3016 119.6156 -212633.1529 17784.5387 0.0000 0.0000 34635.5339 -155810.9130 299.8425 -190446.4469 -155708.9104 298.6458 -180.4092 -151.6076 562007.6343 7.2934 7.2767 PRESSURE: 1752000 -0.354886 -121.823 10.6243 -121.823 5.77825 -41.6291 10.6235 -41.6293 176.686 GPRESSURE: 1752000 67.1452 -176.636 7.15177 -70.29 40.9751 -30.3221 -35.2767 62.624 182.65 PRESSAVG: 1752000 -16.9296 -5.75768 33.1984 -5.7577 -16.9862 -6.53505 33.1983 -6.535 27.4758 GPRESSAVG: 1752000 -16.9419 -5.96715 33.129 -5.73897 -16.9962 -6.32582 33.3748 -6.03951 27.4577 TIMING: 1752000 CPU: 4552.21, 0.00257944/step Wall: 4552.21, 0.00257944/step, 5.90978 hours remaining, 204.437500 MB of memory in use. ENERGY: 1752000 600.4558 1840.2767 1833.6091 109.5233 -212961.6390 18205.2099 0.0000 0.0000 34491.7833 -155880.7809 298.5980 -190372.5642 -155782.5242 298.6862 60.7033 96.9235 562640.4931 -2.1467 -2.1601 LDB: ============= START OF LOAD BALANCING ============== 4556.24 LDB: ============== END OF LOAD BALANCING =============== 4556.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4556.24 LDB: ============= START OF LOAD BALANCING ============== 4556.5 LDB: Largest compute 5797 load 0.024967 is 20.9% of average load 0.119511 LDB: Average compute 0.001367 is 1.1% of average load 0.119511 LDB: TIME 4556.5 LOAD: AVG 0.119511 MAX 0.172673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.746 MB LDB: TIME 4556.5 LOAD: AVG 0.119511 MAX 0.172673 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.93 MB LDB: TIME 4556.5 LOAD: AVG 0.119511 MAX 0.172673 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.93 MB LDB: ============== END OF LOAD BALANCING =============== 4556.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4556.51 PRESSURE: 1753000 -232.043 33.0928 -232.654 33.0921 -244.356 70.734 -232.654 70.7342 -310.08 GPRESSURE: 1753000 -140.323 18.4246 -194.795 43.8806 -277.233 144.968 -218.512 57.1483 -273.195 PRESSAVG: 1753000 13.7626 20.9834 7.41018 20.9834 -27.9527 -12.718 7.41018 -12.718 17.2939 GPRESSAVG: 1753000 13.741 20.8872 7.31886 21.2378 -27.9166 -12.7887 7.35781 -13.0745 17.54 TIMING: 1753000 CPU: 4554.82, 0.00260288/step Wall: 4554.82, 0.00260288/step, 5.96278 hours remaining, 205.003906 MB of memory in use. ENERGY: 1753000 639.7821 1876.9400 1821.2343 111.9253 -212306.0213 17642.0901 0.0000 0.0000 34470.6072 -155743.4422 298.4147 -190214.0494 -155646.8579 299.0045 -262.1598 -230.2506 562128.4176 1.0346 1.1214 PRESSURE: 1754000 14.5801 -75.4387 -107.413 -75.4393 30.1345 180.349 -107.412 180.347 88.212 GPRESSURE: 1754000 80.9822 -1.00906 -46.6353 51.5315 60.8885 143.216 -142.033 220.288 90.7148 PRESSAVG: 1754000 -22.6194 16.0919 5.63593 16.0919 14.8632 5.17756 5.63591 5.17759 13.0799 GPRESSAVG: 1754000 -22.2639 16.5629 5.91166 15.7871 14.7997 4.99105 5.37184 5.45191 12.9956 TIMING: 1754000 CPU: 4557.4, 0.00257975/step Wall: 4557.4, 0.00257975/step, 5.90906 hours remaining, 205.003906 MB of memory in use. ENERGY: 1754000 608.9279 1916.3053 1842.0216 121.4006 -213041.5648 18326.6423 0.0000 0.0000 34412.9918 -155813.2753 297.9159 -190226.2672 -155724.5111 298.8099 44.3089 77.5285 561974.9294 1.7745 1.8438 PRESSURE: 1755000 256.011 -39.5135 138.657 -39.5133 -54.5767 165.291 138.656 165.291 88.5514 GPRESSURE: 1755000 248.637 -25.3632 206.704 -71.5056 -2.87069 271.463 103.411 114.011 130.36 PRESSAVG: 1755000 16.4695 -10.0306 21.5119 -10.0306 16.8649 -3.81756 21.5119 -3.81757 -34.0026 GPRESSAVG: 1755000 16.1445 -10.0666 21.3225 -9.69791 17.1055 -3.24563 21.4644 -4.3496 -34.1204 TIMING: 1755000 CPU: 4559.96, 0.00256648/step Wall: 4559.96, 0.00256648/step, 5.87795 hours remaining, 205.003906 MB of memory in use. ENERGY: 1755000 665.4197 1851.0077 1847.3697 124.2851 -212976.2352 18036.7156 0.0000 0.0000 34692.0022 -155759.4353 300.3313 -190451.4375 -155660.7100 299.0127 96.6620 125.3752 561542.1588 -0.2228 -0.2901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1755000 WRITING COORDINATES TO RESTART FILE AT STEP 1755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1756000 92.6999 166.291 86.9978 166.292 215.407 53.8466 86.9982 53.8467 201.862 GPRESSURE: 1756000 111.143 78.9778 78.2651 142.534 258.6 76.8084 24.7696 34.8836 239.652 PRESSAVG: 1756000 14.2986 7.39803 -4.15078 7.39809 -1.56199 -16.3222 -4.15076 -16.3222 12.8682 GPRESSAVG: 1756000 14.4558 7.22841 -4.18388 7.01317 -1.85631 -16.6446 -4.35771 -15.9942 13.0228 TIMING: 1756000 CPU: 4562.61, 0.00264789/step Wall: 4562.61, 0.00264789/step, 6.06366 hours remaining, 205.128906 MB of memory in use. ENERGY: 1756000 675.1687 1922.9781 1828.7398 111.0882 -213267.5903 18449.6605 0.0000 0.0000 34274.6412 -156005.3138 296.7182 -190279.9550 -155912.7566 299.1989 169.9896 203.1316 560980.7652 8.5349 8.5408 LDB: ============= START OF LOAD BALANCING ============== 4566.64 LDB: ============== END OF LOAD BALANCING =============== 4566.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4566.64 LDB: ============= START OF LOAD BALANCING ============== 4566.9 LDB: Largest compute 5797 load 0.026412 is 22.1% of average load 0.119544 LDB: Average compute 0.001369 is 1.1% of average load 0.119544 LDB: TIME 4566.9 LOAD: AVG 0.119544 MAX 0.16946 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.754 MB LDB: TIME 4566.9 LOAD: AVG 0.119544 MAX 0.16946 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.754 MB LDB: TIME 4566.9 LOAD: AVG 0.119544 MAX 0.16946 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.754 MB LDB: ============== END OF LOAD BALANCING =============== 4566.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4566.91 PRESSURE: 1757000 97.618 5.92696 88.9026 5.92625 -46.2129 -214.929 88.9024 -214.929 -93.2131 GPRESSURE: 1757000 77.5085 52.3098 204.56 2.68349 -1.9703 -241.776 47.1615 -206.031 -27.2043 PRESSAVG: 1757000 3.82116 22.5426 -27.4851 22.5425 15.08 -15.627 -27.4851 -15.627 -6.29239 GPRESSAVG: 1757000 3.82333 22.4777 -27.6874 22.9827 14.9712 -15.6866 -27.5608 -15.6425 -6.23231 TIMING: 1757000 CPU: 4565.22, 0.00260423/step Wall: 4565.22, 0.00260423/step, 5.96296 hours remaining, 204.769531 MB of memory in use. ENERGY: 1757000 669.7768 1866.2847 1853.5219 112.6263 -213640.2489 18273.4278 0.0000 0.0000 34568.5468 -156296.0646 299.2626 -190864.6114 -156202.7915 297.7056 -13.9360 16.1113 561270.3568 4.2029 4.1874 PRESSURE: 1758000 153.457 36.9934 138.888 36.9939 -97.5946 -171.95 138.889 -171.95 -12.2306 GPRESSURE: 1758000 208.147 39.0735 143.834 -10.1712 -173.379 -209.304 142.981 -116.956 98.3276 PRESSAVG: 1758000 22.9497 26.625 35.3356 26.625 5.9415 -23.5965 35.3356 -23.5965 -8.19237 GPRESSAVG: 1758000 22.8808 26.7253 35.5144 26.5076 5.85163 -23.5236 35.6251 -23.2528 -8.11299 TIMING: 1758000 CPU: 4567.8, 0.00258382/step Wall: 4567.8, 0.00258382/step, 5.9155 hours remaining, 204.769531 MB of memory in use. ENERGY: 1758000 644.4417 1911.9781 1829.5826 113.9488 -213325.8805 18155.8946 0.0000 0.0000 34293.0095 -156377.0251 296.8772 -190670.0346 -156279.3419 297.3339 14.5439 44.3650 560132.2884 6.8996 6.8731 PRESSURE: 1759000 27.3734 -1.69176 -110.362 -1.69261 -21.0278 148.475 -110.361 148.474 -34.6014 GPRESSURE: 1759000 55.1444 24.3008 -201.895 19.5207 12.1034 201.155 -5.821 97.8816 7.64322 PRESSAVG: 1759000 49.0018 2.09967 28.6821 2.09965 -29.4236 -6.91952 28.6821 -6.91952 -6.03863 GPRESSAVG: 1759000 48.8796 2.06201 28.3679 2.00338 -29.3276 -6.60091 29.1629 -7.64972 -5.83167 TIMING: 1759000 CPU: 4570.38, 0.0025843/step Wall: 4570.38, 0.0025843/step, 5.9159 hours remaining, 204.769531 MB of memory in use. ENERGY: 1759000 638.1398 1870.2368 1841.7003 110.9189 -212992.8112 18125.7427 0.0000 0.0000 34288.4965 -156117.5762 296.8381 -190406.0727 -156024.4246 298.2125 -9.4186 24.9637 560749.0792 4.5132 4.5735 PRESSURE: 1760000 121.546 -50.3926 5.75525 -50.3929 489.477 -103.762 5.75452 -103.761 -72.0965 GPRESSURE: 1760000 165.78 -59.7399 108.679 -97.3893 474.207 -130.057 -41.4592 -141.616 0.249424 PRESSAVG: 1760000 4.34209 3.28282 4.25632 3.2828 -10.5629 32.9271 4.25635 32.9271 -7.74625 GPRESSAVG: 1760000 4.43146 3.60409 4.35008 3.25168 -10.3745 31.925 3.83691 33.7389 -7.75266 TIMING: 1760000 CPU: 4572.97, 0.00258735/step Wall: 4572.97, 0.00258735/step, 5.92216 hours remaining, 204.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760000 696.2852 1930.3517 1828.5665 102.2606 -213386.2622 18367.3487 0.0000 0.0000 34545.3802 -155916.0692 299.0620 -190461.4494 -155823.2459 299.0960 179.6422 213.4122 561457.5408 -4.6557 -4.5652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1760000 WRITING COORDINATES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4577.02 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4577.02 LDB: =============== DONE WITH MIGRATION ================ 4577.02 LDB: ============= START OF LOAD BALANCING ============== 4577.28 LDB: Largest compute 5797 load 0.025614 is 21.4% of average load 0.119534 LDB: Average compute 0.001364 is 1.1% of average load 0.119534 LDB: TIME 4577.28 LOAD: AVG 0.119534 MAX 0.169571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.449 MB LDB: TIME 4577.28 LOAD: AVG 0.119534 MAX 0.169571 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.527 MB LDB: TIME 4577.28 LOAD: AVG 0.119534 MAX 0.169571 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4577.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4577.29 PRESSURE: 1761000 -138.591 93.6934 -166.597 93.6936 -44.0503 -98.5326 -166.598 -98.532 56.2686 GPRESSURE: 1761000 -44.3858 77.7674 -245.209 31.2687 -38.9169 -54.299 -154.963 -135.541 44.3144 PRESSAVG: 1761000 -9.92014 -9.32714 9.41488 -9.32715 -15.1515 -2.57739 9.41485 -2.57736 20.5485 GPRESSAVG: 1761000 -9.82297 -9.06894 9.39846 -9.7698 -15.2673 -1.73398 9.19983 -3.14023 20.6066 TIMING: 1761000 CPU: 4575.58, 0.00261308/step Wall: 4575.58, 0.00261308/step, 5.98033 hours remaining, 205.660156 MB of memory in use. ENERGY: 1761000 637.5663 1954.8852 1831.5402 106.7175 -213007.4710 18254.0179 0.0000 0.0000 34659.8942 -155562.8499 300.0534 -190222.7441 -155477.9292 298.8776 -42.1244 -12.9961 563643.4455 -1.5077 -1.4946 PRESSURE: 1762000 -23.1581 -44.3839 100.581 -44.3842 146.954 -74.9517 100.581 -74.9528 142.794 GPRESSURE: 1762000 -66.6217 -7.68139 85.3545 5.42203 191.241 -78.0352 91.9464 -45.6496 237.473 PRESSAVG: 1762000 23.0136 22.1651 -8.48301 22.1651 13.0121 -27.9851 -8.48298 -27.9852 -10.8532 GPRESSAVG: 1762000 22.6216 21.9178 -8.70504 22.5456 13.1149 -27.9913 -8.40979 -27.8173 -10.7918 TIMING: 1762000 CPU: 4578.16, 0.00257714/step Wall: 4578.16, 0.00257714/step, 5.89736 hours remaining, 205.730469 MB of memory in use. ENERGY: 1762000 617.9956 1969.8238 1820.1285 106.0720 -212415.4657 18059.2176 0.0000 0.0000 34768.2463 -155073.9818 300.9914 -189842.2281 -154985.1474 300.6156 88.8636 120.6975 562402.5937 8.3909 8.3149 PRESSURE: 1763000 -38.6643 -53.7974 238.825 -53.7969 3.49615 68.0396 238.825 68.0394 -353.089 GPRESSURE: 1763000 -31.5535 -8.00864 218.646 -3.58917 32.1179 -33.0772 234.203 132.573 -291.578 PRESSAVG: 1763000 -2.35104 25.1122 4.91161 25.1122 -1.1761 18.7236 4.91166 18.7237 25.8351 GPRESSAVG: 1763000 -2.31053 24.8906 5.12026 24.9938 -1.31276 18.2513 5.13188 18.4847 25.835 TIMING: 1763000 CPU: 4580.75, 0.00259148/step Wall: 4580.75, 0.00259148/step, 5.92946 hours remaining, 205.730469 MB of memory in use. ENERGY: 1763000 622.0306 1894.0855 1828.1476 101.4775 -212579.6151 17943.2770 0.0000 0.0000 34703.1625 -155487.4344 300.4279 -190190.5969 -155388.4753 300.6788 -129.4191 -97.0046 563805.6624 7.4360 7.4039 PRESSURE: 1764000 51.3179 -14.4056 78.2756 -14.4055 -109.595 32.5141 78.2753 32.5149 69.2797 GPRESSURE: 1764000 100.38 -34.9927 119.108 45.2758 -47.4915 91.658 6.62468 -63.3318 65.717 PRESSAVG: 1764000 -2.64933 -17.6762 13.6248 -17.6762 -21.4355 -7.96266 13.6248 -7.96265 24.1484 GPRESSAVG: 1764000 -2.35612 -17.7045 13.8399 -18.1895 -21.4357 -7.70417 13.1346 -7.87103 23.7626 TIMING: 1764000 CPU: 4583.33, 0.0025731/step Wall: 4583.33, 0.0025731/step, 5.88667 hours remaining, 205.730469 MB of memory in use. ENERGY: 1764000 615.3934 1957.5316 1831.4365 106.8746 -213067.2785 18155.1983 0.0000 0.0000 34652.8074 -155748.0367 299.9920 -190400.8441 -155653.3703 299.4872 3.6676 39.5350 562002.8960 0.0212 -0.0097 LDB: ============= START OF LOAD BALANCING ============== 4587.35 LDB: ============== END OF LOAD BALANCING =============== 4587.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4587.35 LDB: ============= START OF LOAD BALANCING ============== 4587.61 LDB: Largest compute 5796 load 0.022845 is 19.1% of average load 0.119491 LDB: Average compute 0.001357 is 1.1% of average load 0.119491 LDB: TIME 4587.61 LOAD: AVG 0.119491 MAX 0.17376 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.285 MB LDB: TIME 4587.61 LOAD: AVG 0.119491 MAX 0.17376 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.289 MB LDB: TIME 4587.61 LOAD: AVG 0.119491 MAX 0.17376 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.289 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4587.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4587.62 PRESSURE: 1765000 11.6122 -51.5703 -56.7455 -51.5685 -130.65 63.6609 -56.7456 63.6599 54.2395 GPRESSURE: 1765000 78.0836 -54.8277 -42.9258 -88.537 -109.848 105.589 -175.489 67.1859 65.2091 PRESSAVG: 1765000 4.80616 -13.8282 -13.7648 -13.8282 -18.9847 5.68788 -13.7648 5.68789 19.3013 GPRESSAVG: 1765000 4.69987 -13.463 -13.4961 -13.415 -19.1849 5.21431 -13.7826 6.06781 19.5266 TIMING: 1765000 CPU: 4585.93, 0.00260275/step Wall: 4585.93, 0.00260275/step, 5.95379 hours remaining, 205.726562 MB of memory in use. ENERGY: 1765000 637.2874 1920.0345 1841.8884 116.9298 -212772.0808 18017.9879 0.0000 0.0000 34836.2139 -155401.7390 301.5798 -190237.9529 -155304.0484 299.8251 -21.5994 11.1483 563100.8377 1.7076 1.6805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1765000 WRITING COORDINATES TO RESTART FILE AT STEP 1765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1766000 -126.055 49.4717 38.4365 49.4712 -17.189 -88.279 38.4364 -88.2786 -131.982 GPRESSURE: 1766000 -44.5268 40.8549 48.3462 59.4561 -35.2676 -113.108 78.3456 -101.309 -105.662 PRESSAVG: 1766000 12.7603 27.6873 -2.45378 27.6873 -32.7652 13.107 -2.45381 13.107 30.3378 GPRESSAVG: 1766000 12.8573 27.2024 -2.74245 27.8067 -33.0188 13.4528 -2.14278 13.0241 30.3129 TIMING: 1766000 CPU: 4588.69, 0.00275928/step Wall: 4588.69, 0.00275928/step, 6.31108 hours remaining, 205.796875 MB of memory in use. ENERGY: 1766000 619.8214 1910.7178 1845.0609 109.7340 -212939.2970 18052.6000 0.0000 0.0000 34650.9281 -155750.4347 299.9757 -190401.3628 -155653.1488 299.9763 -91.7420 -61.8186 563014.7870 3.4443 3.3838 PRESSURE: 1767000 164.589 1.20212 126.501 1.20316 -6.95832 37.9535 126.5 37.9556 400.671 GPRESSURE: 1767000 168.232 -6.8176 66.9574 -26.2295 62.2132 23.4178 134.665 112.504 420.433 PRESSAVG: 1767000 -21.3154 -7.22646 -35.3022 -7.22645 -20.6763 0.259063 -35.3022 0.259101 35.1801 GPRESSAVG: 1767000 -21.6873 -6.73848 -35.4434 -7.53922 -20.5173 -0.0260138 -35.1068 -0.0718568 35.3864 TIMING: 1767000 CPU: 4591.28, 0.00259051/step Wall: 4591.28, 0.00259051/step, 5.92435 hours remaining, 205.796875 MB of memory in use. ENERGY: 1767000 635.6835 1938.8636 1839.0294 107.7371 -213431.5065 18513.4720 0.0000 0.0000 34679.1285 -155717.5925 300.2199 -190396.7210 -155621.7419 299.1364 186.1005 216.9593 562140.4326 -2.2705 -2.2727 PRESSURE: 1768000 -18.5113 -83.4393 49.703 -83.4409 -41.2495 184.587 49.7046 184.588 -51.0258 GPRESSURE: 1768000 28.9903 -60.1071 -29.5748 -61.9516 -33.3347 210.704 24.3197 197.224 -22.991 PRESSAVG: 1768000 20.7055 16.0491 22.1386 16.0491 -0.277507 8.87534 22.1387 8.87533 -20.7112 GPRESSAVG: 1768000 21.0425 15.9583 22.4433 16.416 -0.539044 8.69358 21.776 9.19184 -20.8837 TIMING: 1768000 CPU: 4593.86, 0.00257842/step Wall: 4593.86, 0.00257842/step, 5.89598 hours remaining, 205.796875 MB of memory in use. ENERGY: 1768000 624.5617 1862.8214 1835.5339 115.4284 -212764.7132 18010.9423 0.0000 0.0000 34468.2313 -155847.1941 298.3941 -190315.4254 -155746.4222 299.0254 -36.9288 -9.1118 562762.8415 -0.0944 -0.1267 LDB: ============= START OF LOAD BALANCING ============== 4597.88 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4597.88 LDB: =============== DONE WITH MIGRATION ================ 4597.88 LDB: ============= START OF LOAD BALANCING ============== 4598.14 LDB: Largest compute 5796 load 0.024047 is 20.1% of average load 0.119505 LDB: Average compute 0.001371 is 1.1% of average load 0.119505 LDB: TIME 4598.15 LOAD: AVG 0.119505 MAX 0.168053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.949 MB LDB: TIME 4598.15 LOAD: AVG 0.119505 MAX 0.168053 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: TIME 4598.15 LOAD: AVG 0.119505 MAX 0.168053 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4598.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4598.15 PRESSURE: 1769000 31.2512 -50.4859 265.174 -50.4855 -87.418 -22.6766 265.174 -22.6753 -48.8744 GPRESSURE: 1769000 55.9837 30.4191 293.662 -80.3841 -64.6247 47.172 244.223 -61.2629 11.6199 PRESSAVG: 1769000 51.5811 -22.6632 6.99902 -22.6632 -7.36195 2.7759 6.99904 2.77589 -19.1975 GPRESSAVG: 1769000 51.4504 -22.7801 6.84741 -22.4653 -7.1636 3.06582 6.92329 2.32686 -19.3897 TIMING: 1769000 CPU: 4596.45, 0.00259714/step Wall: 4596.45, 0.00259714/step, 5.93806 hours remaining, 206.621094 MB of memory in use. ENERGY: 1769000 642.2853 1884.8972 1817.0266 116.0163 -212725.1774 18141.1990 0.0000 0.0000 34379.1085 -155744.6445 297.6226 -190123.7530 -155652.8138 299.3597 -35.0137 0.9930 564022.1473 8.3405 8.2990 PRESSURE: 1770000 258.802 106.437 -73.1922 106.437 -33.8364 174.249 -73.1918 174.249 -114.1 GPRESSURE: 1770000 264.963 123.398 -81.0852 123.136 -17.3474 178.283 -59.5981 87.4102 -47.6349 PRESSAVG: 1770000 48.6803 14.7614 23.6929 14.7614 -47.1265 22.2211 23.6929 22.2212 -11.8622 GPRESSAVG: 1770000 48.6773 14.8574 23.5766 14.5701 -47.143 22.2404 23.6365 22.2781 -11.879 TIMING: 1770000 CPU: 4599.03, 0.00257951/step Wall: 4599.03, 0.00257951/step, 5.89704 hours remaining, 206.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770000 618.8926 1900.0925 1803.2015 104.5042 -212766.9123 17994.3731 0.0000 0.0000 34579.3082 -155766.5401 299.3557 -190345.8483 -155670.0259 299.3190 36.9549 66.6601 561126.7453 -3.4361 -3.4483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1770000 WRITING COORDINATES TO RESTART FILE AT STEP 1770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1771000 -123.503 -69.9718 -19.075 -69.9708 81.9862 -22.3736 -19.0761 -22.3738 -226.932 GPRESSURE: 1771000 -116.7 -105.147 -136.165 -39.2491 70.2537 -18.3401 70.2393 42.8073 -119.298 PRESSAVG: 1771000 2.56569 -22.3951 7.82488 -22.3951 -37.2269 -2.28708 7.82487 -2.28707 41.5834 GPRESSAVG: 1771000 2.45195 -22.4041 7.71834 -22.4779 -37.2668 -2.69981 8.15677 -2.17049 41.3585 TIMING: 1771000 CPU: 4603.44, 0.00440433/step Wall: 4603.44, 0.00440433/step, 10.0676 hours remaining, 206.621094 MB of memory in use. ENERGY: 1771000 647.5637 1941.3272 1826.3999 100.0469 -212642.9258 17926.5293 0.0000 0.0000 34440.8454 -155760.2134 298.1570 -190201.0588 -155667.2950 298.5632 -89.4828 -55.2478 562396.8463 2.3074 2.1812 PRESSURE: 1772000 14.0207 -42.7418 3.40568 -42.741 -195.827 -21.2822 3.4052 -21.2822 149.522 GPRESSURE: 1772000 61.0394 -63.583 -48.1442 -108.163 -188.523 -71.125 89.3391 -2.01591 182.963 PRESSAVG: 1772000 -25.6369 8.92006 12.494 8.92007 14.5195 -8.07532 12.4939 -8.07532 8.40248 GPRESSAVG: 1772000 -25.4297 9.00795 12.5762 9.01067 14.3759 -8.03384 12.495 -7.76876 8.3238 TIMING: 1772000 CPU: 4606.01, 0.00257193/step Wall: 4606.01, 0.00257193/step, 5.87829 hours remaining, 206.621094 MB of memory in use. ENERGY: 1772000 621.0275 1959.6696 1818.3011 104.4597 -212631.0999 18052.0376 0.0000 0.0000 34418.8810 -155656.7233 297.9669 -190075.6043 -155574.8787 299.1553 -10.7614 18.4931 562603.8623 -0.9049 -0.9100 LDB: ============= START OF LOAD BALANCING ============== 4610.04 LDB: ============== END OF LOAD BALANCING =============== 4610.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4610.04 LDB: ============= START OF LOAD BALANCING ============== 4610.3 LDB: Largest compute 5796 load 0.024119 is 20.2% of average load 0.119578 LDB: Average compute 0.001371 is 1.1% of average load 0.119578 LDB: TIME 4610.3 LOAD: AVG 0.119578 MAX 0.170395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.434 MB LDB: TIME 4610.3 LOAD: AVG 0.119578 MAX 0.170395 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.434 MB LDB: TIME 4610.3 LOAD: AVG 0.119578 MAX 0.170395 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.434 MB LDB: ============== END OF LOAD BALANCING =============== 4610.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4610.31 PRESSURE: 1773000 -36.8044 -65.2006 12.1292 -65.2003 -106.82 -220.474 12.1308 -220.476 112.611 GPRESSURE: 1773000 -27.0668 -35.3122 12.7495 -134.033 -72.4719 -285.17 90.7926 -147.126 156.89 PRESSAVG: 1773000 -13.0806 9.88858 -24.973 9.88858 22.5289 -14.5212 -24.9731 -14.5212 -8.26163 GPRESSAVG: 1773000 -13.2021 9.99013 -25.0443 9.48443 22.2607 -14.4832 -24.687 -14.9669 -7.88504 TIMING: 1773000 CPU: 4608.62, 0.00260547/step Wall: 4608.62, 0.00260547/step, 5.95421 hours remaining, 205.539062 MB of memory in use. ENERGY: 1773000 631.9853 1884.4093 1838.3384 105.8558 -212989.3638 18070.4281 0.0000 0.0000 34520.5102 -155937.8367 298.8467 -190458.3469 -155836.3228 298.6191 -10.3377 19.1171 560640.5209 0.3956 0.3912 PRESSURE: 1774000 -96.5609 162.456 -111.054 162.456 -214.744 2.2358 -111.053 2.23625 52.0701 GPRESSURE: 1774000 -80.6622 140.191 -93.9286 191.518 -156.699 -64.146 -159.573 98.4083 69.2639 PRESSAVG: 1774000 -19.9922 -16.4629 -28.8928 -16.4629 21.4839 22.8652 -28.8928 22.8652 6.49437 GPRESSAVG: 1774000 -20.0818 -16.5464 -28.5972 -16.2697 21.9483 22.7901 -29.2668 23.2823 5.9442 TIMING: 1774000 CPU: 4611.19, 0.00257865/step Wall: 4611.19, 0.00257865/step, 5.8922 hours remaining, 205.539062 MB of memory in use. ENERGY: 1774000 624.2978 1897.5641 1815.7392 90.1322 -213037.0320 18031.9566 0.0000 0.0000 34559.7439 -156017.5982 299.1864 -190577.3421 -155920.8541 298.4663 -86.4117 -56.0324 561660.2559 2.6621 2.6036 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1775000 WRITING COORDINATES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1775000 -119.612 54.8793 8.63317 54.8785 -24.7048 -12.0265 8.63167 -12.0267 -62.609 GPRESSURE: 1775000 -9.61639 103.415 43.3986 67.7649 -8.2292 2.34569 -1.20738 -59.8764 -82.5073 PRESSAVG: 1775000 -51.3041 12.2831 -28.9796 12.2832 -12.0533 0.718319 -28.9796 0.718298 61.4845 GPRESSAVG: 1775000 -51.4829 12.6218 -29.2171 12.2047 -12.2411 0.716904 -28.8599 0.378448 61.7341 TIMING: 1775000 CPU: 4613.78, 0.00258916/step Wall: 4613.78, 0.00258916/step, 5.91551 hours remaining, 205.664062 MB of memory in use. ENERGY: 1775000 647.5369 1852.6454 1868.3849 99.9849 -213181.3512 18176.9127 0.0000 0.0000 34419.2617 -156116.6247 297.9702 -190535.8864 -156026.2268 297.9334 -68.9752 -33.4510 563084.4556 -0.6243 -0.6633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1775000 WRITING VELOCITIES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1776000 180.459 -9.49583 85.33 -9.4958 146.631 -39.5731 85.3294 -39.5727 55.0058 GPRESSURE: 1776000 199.191 76.6395 83.9455 -11.9967 204.904 -6.5812 1.68888 -81.6904 84.4712 PRESSAVG: 1776000 0.0041576 -7.68747 -5.35833 -7.68744 32.0421 18.9479 -5.35835 18.9479 -23.5749 GPRESSAVG: 1776000 0.0214785 -7.93872 -5.16957 -7.62794 32.0313 18.9061 -5.59121 19.1285 -23.5871 TIMING: 1776000 CPU: 4616.36, 0.00257948/step Wall: 4616.36, 0.00257948/step, 5.89268 hours remaining, 205.664062 MB of memory in use. ENERGY: 1776000 611.0498 1872.4097 1835.5077 98.2689 -212921.1851 18186.0143 0.0000 0.0000 34549.2516 -155768.6832 299.0955 -190317.9348 -155674.8716 298.6532 127.3655 162.8554 561254.0759 2.8238 2.8219 LDB: ============= START OF LOAD BALANCING ============== 4620.39 LDB: ============== END OF LOAD BALANCING =============== 4620.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4620.39 LDB: ============= START OF LOAD BALANCING ============== 4620.65 LDB: Largest compute 5797 load 0.023704 is 19.8% of average load 0.119523 LDB: Average compute 0.001368 is 1.1% of average load 0.119523 LDB: TIME 4620.65 LOAD: AVG 0.119523 MAX 0.168837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.598 MB LDB: TIME 4620.65 LOAD: AVG 0.119523 MAX 0.168837 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.598 MB LDB: TIME 4620.65 LOAD: AVG 0.119523 MAX 0.168837 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.598 MB LDB: ============== END OF LOAD BALANCING =============== 4620.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4620.66 PRESSURE: 1777000 389.29 47.3572 66.6984 47.3569 -50.5255 200.265 66.6975 200.265 71.7949 GPRESSURE: 1777000 389.35 68.3934 56.2542 74.219 18.0299 256.369 82.8923 185.14 90.3539 PRESSAVG: 1777000 -10.2073 0.910971 22.9101 0.910979 -7.17867 -12.2739 22.91 -12.2739 20.8454 GPRESSAVG: 1777000 -10.2955 1.2359 22.8187 0.803006 -7.20354 -12.5814 23.3355 -12.0926 21.1098 TIMING: 1777000 CPU: 4618.95, 0.00259155/step Wall: 4618.95, 0.00259155/step, 5.91952 hours remaining, 205.597656 MB of memory in use. ENERGY: 1777000 625.1873 1922.1023 1817.0288 100.2169 -213489.6742 18547.7305 0.0000 0.0000 34677.3541 -155800.0544 300.2045 -190477.4084 -155708.1494 299.2318 136.8533 165.9112 562311.0677 1.1531 1.2036 PRESSURE: 1778000 66.6837 18.7936 -129.58 18.7937 112.215 120.361 -129.58 120.363 62.818 GPRESSURE: 1778000 89.989 -73.6269 -186.828 18.6692 180.884 197.446 -116.6 95.7837 76.4959 PRESSAVG: 1778000 4.73297 20.5084 0.231084 20.5083 -10.2222 11.6611 0.231072 11.6611 1.02289 GPRESSAVG: 1778000 4.91587 20.2706 0.197829 20.4071 -9.98635 12.2153 0.31981 11.4576 0.667273 TIMING: 1778000 CPU: 4621.53, 0.00257502/step Wall: 4621.53, 0.00257502/step, 5.88107 hours remaining, 205.597656 MB of memory in use. ENERGY: 1778000 655.3634 1864.8615 1843.5838 115.0126 -213020.5808 18320.4456 0.0000 0.0000 34595.8595 -155625.4543 299.4990 -190221.3139 -155532.9025 299.0240 80.5721 115.7897 561505.2665 -1.4888 -1.4677 PRESSURE: 1779000 130.454 -88.0307 -165.543 -88.0305 229.68 -28.4509 -165.543 -28.4513 41.0316 GPRESSURE: 1779000 184.363 -70.7307 -227.802 -90.999 243.206 -16.3068 -46.6356 -135.698 58.052 PRESSAVG: 1779000 12.8127 6.40018 -4.93243 6.4002 -0.736469 -5.06381 -4.93244 -5.06378 -27.0335 GPRESSAVG: 1779000 12.5053 6.43285 -4.93511 6.33768 -0.708781 -5.13212 -5.05586 -5.06435 -26.6639 TIMING: 1779000 CPU: 4624.11, 0.00257648/step Wall: 4624.11, 0.00257648/step, 5.88368 hours remaining, 205.597656 MB of memory in use. ENERGY: 1779000 604.6286 1905.7766 1831.6502 118.9152 -213064.7794 18393.5312 0.0000 0.0000 34595.9956 -155614.2822 299.5002 -190210.2777 -155515.8638 299.1090 133.7217 161.8737 561679.3662 -4.9858 -4.9558 PRESSURE: 1780000 -7.28326 184.954 -46.237 184.954 209.938 21.9403 -46.2371 21.9405 -54.3729 GPRESSURE: 1780000 43.6546 134.397 -61.1205 191.212 224.259 57.7386 19.8755 -61.0136 -11.2343 PRESSAVG: 1780000 4.61482 8.64714 -0.0166972 8.64715 16.5553 -13.7818 -0.0167122 -13.7818 -17.8186 GPRESSAVG: 1780000 4.57799 8.354 -0.0385114 8.96813 16.8354 -13.8761 -0.0781891 -13.786 -17.9427 TIMING: 1780000 CPU: 4626.68, 0.00257379/step Wall: 4626.68, 0.00257379/step, 5.87683 hours remaining, 205.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780000 642.7424 1912.4863 1832.3446 110.5646 -213365.6376 18340.6985 0.0000 0.0000 34483.1725 -156043.6287 298.5235 -190526.8013 -155945.1026 299.2752 49.4274 85.5598 562275.3117 1.1172 1.1569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1780000 WRITING COORDINATES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4630.79 LDB: ============== END OF LOAD BALANCING =============== 4630.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4630.79 LDB: ============= START OF LOAD BALANCING ============== 4631.05 LDB: Largest compute 5797 load 0.023568 is 19.7% of average load 0.119566 LDB: Average compute 0.001371 is 1.1% of average load 0.119566 LDB: TIME 4631.05 LOAD: AVG 0.119566 MAX 0.169707 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 4631.05 LOAD: AVG 0.119566 MAX 0.169707 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: TIME 4631.05 LOAD: AVG 0.119566 MAX 0.169707 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4631.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4631.06 PRESSURE: 1781000 49.6298 -40.5726 -50.7675 -40.572 -113.53 -115.935 -50.7688 -115.934 -41.5018 GPRESSURE: 1781000 97.3986 17.2546 -99.3585 -48.9387 -86.0807 -139.866 -37.0328 -120.714 -24.6271 PRESSAVG: 1781000 -41.1422 9.44396 14.8639 9.44396 33.1452 -14.5243 14.8639 -14.5243 -7.08911 GPRESSAVG: 1781000 -41.2404 9.47576 14.8976 9.36543 33.0065 -14.0889 14.6651 -14.8945 -6.96053 TIMING: 1781000 CPU: 4629.36, 0.00268097/step Wall: 4629.36, 0.00268097/step, 6.1208 hours remaining, 205.796875 MB of memory in use. ENERGY: 1781000 636.8885 1924.1346 1811.6474 116.2867 -212986.8761 17958.2790 0.0000 0.0000 34739.0867 -155800.5532 300.7389 -190539.6399 -155699.1118 298.9081 -35.1339 -4.4364 561091.7293 -5.0287 -5.0648 PRESSURE: 1782000 -205.378 209.407 -136.725 209.407 -245.78 42.5755 -136.726 42.5751 -162.091 GPRESSURE: 1782000 -145.073 264.7 -108.32 178.318 -239.341 2.41044 -94.0115 129.125 -132.11 PRESSAVG: 1782000 -18.8091 11.1622 23.1626 11.1622 -12.6262 -31.301 23.1626 -31.301 39.3494 GPRESSAVG: 1782000 -18.7539 11.1152 22.9598 10.8541 -12.5442 -31.7051 23.3172 -31.1444 38.9186 TIMING: 1782000 CPU: 4631.94, 0.00257519/step Wall: 4631.94, 0.00257519/step, 5.87859 hours remaining, 206.000000 MB of memory in use. ENERGY: 1782000 637.0635 1880.2715 1853.4082 117.8562 -212460.4820 17526.2020 0.0000 0.0000 34691.9018 -155753.7790 300.3305 -190445.6808 -155664.0742 299.2965 -204.4162 -172.1746 561391.7272 2.6380 2.5402 PRESSURE: 1783000 165.063 -68.9246 -118.235 -68.9236 -69.9498 94.5547 -118.234 94.5556 -101.43 GPRESSURE: 1783000 197.705 -106.896 -43.3826 -66.3215 -80.0655 139.7 -102.431 105.542 -32.8402 PRESSAVG: 1783000 33.6597 20.9869 15.8224 20.987 -16.1922 -16.5917 15.8223 -16.5918 -15.9717 GPRESSAVG: 1783000 33.606 20.7753 15.5242 21.3164 -16.1816 -16.2671 15.9069 -16.5144 -15.7606 TIMING: 1783000 CPU: 4634.51, 0.00257745/step Wall: 4634.51, 0.00257745/step, 5.88303 hours remaining, 206.000000 MB of memory in use. ENERGY: 1783000 647.2338 1916.0483 1806.5267 106.8037 -213150.3016 18083.0364 0.0000 0.0000 34555.2137 -156035.4389 299.1471 -190590.6527 -155941.1773 299.0518 -2.1056 28.2666 562403.2567 0.4986 0.5546 PRESSURE: 1784000 144.702 -27.5682 45.9833 -27.5681 -58.8379 20.8792 45.9823 20.8786 -89.9193 GPRESSURE: 1784000 143.216 -23.7534 60.7433 4.69478 9.07184 -45.9253 89.7682 -18.7621 -71.0976 PRESSAVG: 1784000 42.1837 -5.97065 -23.2604 -5.97062 -1.79703 5.30101 -23.2605 5.30101 -49.2222 GPRESSAVG: 1784000 41.9975 -5.72613 -22.7765 -6.24001 -1.85811 4.93175 -23.2924 5.49865 -49.0191 TIMING: 1784000 CPU: 4637.1, 0.00259061/step Wall: 4637.1, 0.00259061/step, 5.91235 hours remaining, 206.000000 MB of memory in use. ENERGY: 1784000 660.8811 1862.9164 1822.6786 128.1810 -213490.1455 18428.0495 0.0000 0.0000 34641.6443 -155945.7946 299.8954 -190587.4388 -155857.6290 298.1843 -1.3518 27.0633 564129.7867 -2.9452 -2.9599 LDB: ============= START OF LOAD BALANCING ============== 4641.13 LDB: ============== END OF LOAD BALANCING =============== 4641.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4641.13 LDB: ============= START OF LOAD BALANCING ============== 4641.39 LDB: Largest compute 5796 load 0.023742 is 19.9% of average load 0.119503 LDB: Average compute 0.001369 is 1.1% of average load 0.119503 LDB: TIME 4641.4 LOAD: AVG 0.119503 MAX 0.17164 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.059 MB LDB: TIME 4641.4 LOAD: AVG 0.119503 MAX 0.17164 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: TIME 4641.4 LOAD: AVG 0.119503 MAX 0.17164 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4641.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4641.4 PRESSURE: 1785000 -9.09196 -54.937 146.382 -54.9368 -84.9136 121.28 146.382 121.279 -213.988 GPRESSURE: 1785000 0.66319 -63.726 100.04 -17.314 -35.5585 91.5641 213.434 202.949 -166.911 PRESSAVG: 1785000 -8.55303 6.12029 0.75254 6.12029 2.37424 8.59786 0.752542 8.59791 17.8993 GPRESSAVG: 1785000 -8.36784 5.89835 0.509381 6.50483 2.41666 8.84356 0.727572 8.54125 17.9519 TIMING: 1785000 CPU: 4639.7, 0.00259884/step Wall: 4639.7, 0.00259884/step, 5.93041 hours remaining, 204.960938 MB of memory in use. ENERGY: 1785000 667.7120 1860.2380 1819.0968 107.2842 -212983.1897 18144.4254 0.0000 0.0000 34512.4286 -155872.0045 298.7767 -190384.4332 -155781.0020 299.1594 -102.6644 -67.2686 562581.4477 3.9068 4.0003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1785000 WRITING COORDINATES TO RESTART FILE AT STEP 1785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1786000 -233.764 38.8148 77.7853 38.8143 -161.489 11.5723 77.7851 11.572 23.4648 GPRESSURE: 1786000 -191.991 -45.234 130.326 76.7774 -89.1604 -108.883 34.5799 103.318 13.268 PRESSAVG: 1786000 7.87627 -5.86133 -31.3503 -5.86133 29.5151 -7.89748 -31.3503 -7.89743 -21.5338 GPRESSAVG: 1786000 7.46699 -5.6852 -31.213 -5.9264 29.9346 -8.30304 -31.2957 -8.01848 -21.5903 TIMING: 1786000 CPU: 4642.35, 0.00264615/step Wall: 4642.35, 0.00264615/step, 6.03764 hours remaining, 205.164062 MB of memory in use. ENERGY: 1786000 648.7555 1906.0979 1812.3565 114.8844 -212380.0541 17800.5282 0.0000 0.0000 34555.8468 -155541.5847 299.1526 -190097.4316 -155448.1381 298.9489 -123.9292 -89.2945 561570.4047 5.2858 5.2704 PRESSURE: 1787000 106.384 117.849 -178.175 117.848 121.88 252.584 -178.176 252.583 -53.3059 GPRESSURE: 1787000 110.061 30.6976 -57.2044 41.2776 151.272 273.827 -206.327 242.428 20.2706 PRESSAVG: 1787000 -23.9674 0.380727 -7.99325 0.380736 32.7752 -19.2171 -7.99326 -19.2171 -6.99064 GPRESSAVG: 1787000 -23.7498 0.153575 -8.12081 0.228833 32.3331 -19.4313 -8.04775 -18.9986 -7.00167 TIMING: 1787000 CPU: 4644.93, 0.00257825/step Wall: 4644.93, 0.00257825/step, 5.88198 hours remaining, 205.164062 MB of memory in use. ENERGY: 1787000 656.9580 1842.0780 1821.9011 111.0367 -213155.4713 18350.5083 0.0000 0.0000 34849.0693 -155523.9199 301.6911 -190372.9892 -155431.0132 300.5219 58.3193 93.8679 561837.3003 0.6057 0.5272 PRESSURE: 1788000 -199.718 55.5792 144.936 55.5795 -132.675 118.535 144.936 118.534 78.1194 GPRESSURE: 1788000 -164.593 58.2179 139.33 -40.5968 -75.51 93.6364 159.995 163.504 90.446 PRESSAVG: 1788000 -23.7309 -5.47451 -5.21523 -5.47452 14.1183 26.5892 -5.21523 26.5892 3.59195 GPRESSAVG: 1788000 -23.7994 -4.98419 -5.28957 -5.85579 14.0911 26.7845 -5.38657 26.395 3.61234 TIMING: 1788000 CPU: 4647.52, 0.00258842/step Wall: 4647.52, 0.00258842/step, 5.90448 hours remaining, 205.164062 MB of memory in use. ENERGY: 1788000 632.0525 1891.0908 1814.8385 113.7381 -212814.1220 18005.1603 0.0000 0.0000 34671.0267 -155686.2151 300.1497 -190357.2419 -155586.4234 299.7980 -84.7576 -49.8857 562599.5456 -2.0069 -2.0320 LDB: ============= START OF LOAD BALANCING ============== 4651.54 LDB: ============== END OF LOAD BALANCING =============== 4651.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4651.54 LDB: ============= START OF LOAD BALANCING ============== 4651.8 LDB: Largest compute 5796 load 0.024053 is 20.1% of average load 0.119428 LDB: Average compute 0.001367 is 1.1% of average load 0.119428 LDB: TIME 4651.8 LOAD: AVG 0.119428 MAX 0.170486 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.355 MB LDB: TIME 4651.8 LOAD: AVG 0.119428 MAX 0.170486 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: TIME 4651.8 LOAD: AVG 0.119428 MAX 0.170486 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4651.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4651.81 PRESSURE: 1789000 226.827 -82.8867 2.10075 -82.8862 -250.622 38.9887 2.09999 38.9888 151.407 GPRESSURE: 1789000 160.197 -58.196 14.8146 -74.5251 -142.433 -11.5607 -70.3391 60.288 197.252 PRESSAVG: 1789000 -6.55284 -11.8566 9.4922 -11.8566 -21.3611 12.3007 9.49219 12.3007 45.3623 GPRESSAVG: 1789000 -6.42297 -11.9844 9.9374 -11.8427 -21.3475 11.961 9.22103 12.8814 45.2992 TIMING: 1789000 CPU: 4650.11, 0.00259796/step Wall: 4650.11, 0.00259796/step, 5.92552 hours remaining, 205.421875 MB of memory in use. ENERGY: 1789000 645.3487 1852.4166 1827.8532 118.6194 -212912.4400 18340.6994 0.0000 0.0000 34498.0918 -155629.4109 298.6526 -190127.5027 -155533.6804 299.0834 42.5375 71.6719 564532.7285 5.8161 5.8429 PRESSURE: 1790000 -344.644 -103.686 -44.301 -103.685 -126.99 44.1387 -44.3004 44.1374 -317.394 GPRESSURE: 1790000 -295.265 -104.979 -42.2953 -156.049 -107.609 131.843 -37.2438 -5.80686 -267.411 PRESSAVG: 1790000 -25.4128 14.9455 -13.4421 14.9455 23.4249 10.1048 -13.4421 10.1048 6.00048 GPRESSAVG: 1790000 -25.4251 15.4315 -13.9499 15.5923 23.3321 10.3255 -13.0119 9.71573 6.22023 TIMING: 1790000 CPU: 4652.7, 0.00258195/step Wall: 4652.7, 0.00258195/step, 5.88828 hours remaining, 205.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790000 643.0332 1907.1652 1829.3850 119.9344 -212652.6054 17694.0681 0.0000 0.0000 34544.9719 -155914.0476 299.0585 -190459.0195 -155820.8086 299.3209 -263.0094 -223.4286 561754.8142 1.3375 1.3758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1790000 WRITING COORDINATES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1791000 137.042 106.439 80.3145 106.44 21.2111 -107.45 80.3149 -107.451 -46.2857 GPRESSURE: 1791000 123.381 52.5435 20.1748 169.126 64.8105 -138.153 97.6991 -34.861 6.27035 PRESSAVG: 1791000 -9.85973 -5.0844 16.617 -5.08438 26.4824 -3.64436 16.617 -3.64437 -8.66413 GPRESSAVG: 1791000 -10.044 -5.06374 16.7589 -5.75653 26.8221 -3.52266 16.4768 -3.39268 -8.69434 TIMING: 1791000 CPU: 4655.29, 0.00259354/step Wall: 4655.29, 0.00259354/step, 5.91399 hours remaining, 205.421875 MB of memory in use. ENERGY: 1791000 610.3408 1893.3139 1834.6974 102.8140 -212816.8274 17993.1702 0.0000 0.0000 34395.8209 -155986.6704 297.7673 -190382.4912 -155884.9295 298.3672 37.3224 64.8207 560111.0190 2.6528 2.6946 PRESSURE: 1792000 -44.6067 5.86299 206.751 5.86165 69.6662 -29.7847 206.751 -29.7861 184.567 GPRESSURE: 1792000 59.3799 -78.7124 130.905 -22.4386 62.4775 -76.0784 236.937 -13.5828 182.34 PRESSAVG: 1792000 -8.15262 -28.3974 -11.1248 -28.3974 30.7243 -15.8166 -11.1247 -15.8166 -3.81034 GPRESSAVG: 1792000 -8.08686 -28.7118 -11.0554 -28.3815 30.9348 -15.3598 -11.0725 -16.1524 -3.81286 TIMING: 1792000 CPU: 4657.88, 0.00259088/step Wall: 4657.88, 0.00259088/step, 5.90721 hours remaining, 205.421875 MB of memory in use. ENERGY: 1792000 667.0988 1855.5729 1849.4307 111.9681 -213295.9107 18308.7791 0.0000 0.0000 34553.4020 -155949.6591 299.1315 -190503.0611 -155853.9084 298.4480 69.8756 101.3991 560676.4897 6.2538 6.3450 LDB: ============= START OF LOAD BALANCING ============== 4661.91 LDB: ============== END OF LOAD BALANCING =============== 4661.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4661.91 LDB: ============= START OF LOAD BALANCING ============== 4662.17 LDB: Largest compute 5796 load 0.023074 is 19.3% of average load 0.119482 LDB: Average compute 0.001369 is 1.1% of average load 0.119482 LDB: TIME 4662.17 LOAD: AVG 0.119482 MAX 0.170056 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.082 MB LDB: TIME 4662.17 LOAD: AVG 0.119482 MAX 0.170056 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.082 MB LDB: TIME 4662.17 LOAD: AVG 0.119482 MAX 0.170056 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.082 MB LDB: ============== END OF LOAD BALANCING =============== 4662.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4662.18 PRESSURE: 1793000 -189.661 62.7199 -6.77324 62.7194 177.432 171.168 -6.77288 171.167 -87.3603 GPRESSURE: 1793000 -166.231 16.4962 10.0751 61.8178 222.377 173.041 -18.3332 140.826 -59.9374 PRESSAVG: 1793000 -1.76171 17.2866 18.2851 17.2866 22.2284 -3.74414 18.2851 -3.74414 -10.1987 GPRESSAVG: 1793000 -1.67334 17.3715 18.1252 17.8212 21.9918 -3.71252 18.3729 -4.06195 -10.0332 TIMING: 1793000 CPU: 4660.48, 0.00259667/step Wall: 4660.48, 0.00259667/step, 5.91968 hours remaining, 205.027344 MB of memory in use. ENERGY: 1793000 663.0009 1909.9319 1839.9459 102.4333 -213194.2262 18301.7830 0.0000 0.0000 34577.5012 -155799.6301 299.3401 -190377.1313 -155705.2294 298.8011 -33.1965 -1.2639 563105.1035 3.4227 3.4284 PRESSURE: 1794000 -40.6984 -105.113 163.512 -105.113 -289.725 -73.0355 163.511 -73.0356 208.593 GPRESSURE: 1794000 7.22921 -125.665 136.878 -134.758 -236.53 -4.81943 208.123 -189.184 200.373 PRESSAVG: 1794000 -10.5729 22.5309 -14.6674 22.5308 16.8618 3.41279 -14.6674 3.41275 -8.22918 GPRESSAVG: 1794000 -10.5471 22.533 -14.5091 22.5367 16.7657 3.47181 -14.2323 4.03693 -8.51731 TIMING: 1794000 CPU: 4663.06, 0.00258465/step Wall: 4663.06, 0.00258465/step, 5.89158 hours remaining, 205.027344 MB of memory in use. ENERGY: 1794000 665.5599 1920.7972 1838.1558 98.9355 -213183.3144 18218.6977 0.0000 0.0000 34539.9256 -155901.2427 299.0148 -190441.1683 -155804.1314 298.5272 -40.6101 -9.6426 562258.1819 -0.6467 -0.7662 PRESSURE: 1795000 -33.9401 32.3786 68.1705 32.3771 -166.618 -14.7207 68.1707 -14.7224 40.726 GPRESSURE: 1795000 -14.811 45.7756 92.7595 -33.2845 -64.6691 -33.9329 -13.6395 -33.0777 29.3244 PRESSAVG: 1795000 -6.44953 13.3196 -17.0569 13.3196 -18.8338 -2.72243 -17.0569 -2.72246 31.8855 GPRESSAVG: 1795000 -6.76404 13.4954 -17.3348 13.4881 -18.5545 -3.21047 -17.6699 -2.72301 32.0579 TIMING: 1795000 CPU: 4665.65, 0.00258926/step Wall: 4665.65, 0.00258926/step, 5.90135 hours remaining, 205.421875 MB of memory in use. ENERGY: 1795000 617.9649 1890.9088 1829.1933 106.9656 -212996.2361 18241.3771 0.0000 0.0000 34367.1557 -155942.6707 297.5191 -190309.8264 -155855.1178 298.9629 -53.2773 -16.7186 562890.7600 2.2007 2.2465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1795000 WRITING COORDINATES TO RESTART FILE AT STEP 1795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1796000 -57.1708 -197.887 15.587 -197.887 -244.242 153.26 15.5868 153.261 -161.471 GPRESSURE: 1796000 -12.3841 -134.585 3.27349 -271.562 -184.563 151.799 -5.58976 250.174 -171.165 PRESSAVG: 1796000 13.5803 21.7256 -34.6996 21.7256 -11.8989 7.0131 -34.6996 7.0131 -6.47395 GPRESSAVG: 1796000 13.88 21.9204 -34.6892 21.4772 -12.2144 7.65283 -34.6018 6.89171 -6.30965 TIMING: 1796000 CPU: 4668.3, 0.00265395/step Wall: 4668.3, 0.00265395/step, 6.04806 hours remaining, 205.421875 MB of memory in use. ENERGY: 1796000 641.3445 1843.0412 1855.0585 108.6832 -212584.6098 17903.7051 0.0000 0.0000 34702.1515 -155530.6258 300.4192 -190232.7773 -155440.4020 299.4297 -154.2946 -122.7038 562540.7563 -1.5975 -1.5480 LDB: ============= START OF LOAD BALANCING ============== 4672.33 LDB: ============== END OF LOAD BALANCING =============== 4672.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4672.33 LDB: ============= START OF LOAD BALANCING ============== 4672.59 LDB: Largest compute 5796 load 0.023636 is 19.7% of average load 0.119680 LDB: Average compute 0.001361 is 1.1% of average load 0.119680 LDB: TIME 4672.6 LOAD: AVG 0.11968 MAX 0.172982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 4672.6 LOAD: AVG 0.11968 MAX 0.172982 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.77 MB LDB: TIME 4672.6 LOAD: AVG 0.11968 MAX 0.172982 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.77 MB LDB: ============== END OF LOAD BALANCING =============== 4672.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4672.6 PRESSURE: 1797000 -238.096 16.5768 67.2065 16.5767 -87.8572 54.1279 67.2056 54.1284 97.4656 GPRESSURE: 1797000 -194.25 99.127 131.497 -37.079 -58.434 -16.9715 -0.608148 36.0464 120.149 PRESSAVG: 1797000 23.0831 18.401 -23.8227 18.401 -7.0626 14.2663 -23.8227 14.2664 0.397389 GPRESSAVG: 1797000 23.0469 18.8374 -23.7159 18.2726 -7.29772 14.2373 -24.1377 14.2378 0.228789 TIMING: 1797000 CPU: 4670.92, 0.00261107/step Wall: 4670.92, 0.00261107/step, 5.9496 hours remaining, 206.308594 MB of memory in use. ENERGY: 1797000 671.5334 1850.9989 1833.8434 99.5371 -212816.6529 18051.6176 0.0000 0.0000 34685.7889 -155623.3336 300.2775 -190309.1225 -155530.6393 299.8531 -76.1624 -44.1785 562031.5353 5.4726 5.3260 PRESSURE: 1798000 45.1892 -104.861 -10.5626 -104.86 361.852 3.00271 -10.5633 3.00475 242.906 GPRESSURE: 1798000 88.8364 -26.0004 -13.8032 -123.995 421.983 16.9021 -44.695 30.2059 239.282 PRESSAVG: 1798000 6.73691 -18.8067 -9.71016 -18.8066 -7.15837 -0.494049 -9.71017 -0.494079 12.0625 GPRESSAVG: 1798000 6.61305 -19.3928 -9.49706 -18.9128 -6.97348 -0.307146 -9.53283 -0.605281 12.1291 TIMING: 1798000 CPU: 4673.5, 0.0025878/step Wall: 4673.5, 0.0025878/step, 5.89588 hours remaining, 206.636719 MB of memory in use. ENERGY: 1798000 680.3787 1921.4543 1827.8836 107.1757 -213728.2744 18724.3347 0.0000 0.0000 34501.1115 -155965.9359 298.6788 -190467.0474 -155873.0392 298.6105 216.6490 250.0338 562074.5475 3.8804 3.9229 PRESSURE: 1799000 130.371 -1.28609 40.3326 -1.28636 66.3957 66.3159 40.3324 66.3157 251.34 GPRESSURE: 1799000 112.336 -1.57369 78.1715 70.6307 154.075 70.5176 34.2573 67.5671 284.245 PRESSAVG: 1799000 23.8395 0.227696 -9.97964 0.227711 -23.1294 -2.59593 -9.97962 -2.59598 13.9608 GPRESSAVG: 1799000 23.8583 0.596394 -9.79281 0.75109 -23.08 -3.08866 -10.095 -2.42876 13.8513 TIMING: 1799000 CPU: 4676.08, 0.00257761/step Wall: 4676.08, 0.00257761/step, 5.87194 hours remaining, 206.636719 MB of memory in use. ENERGY: 1799000 624.8605 1887.4365 1840.6837 99.1631 -213935.6940 18630.2986 0.0000 0.0000 34831.9005 -156021.3511 301.5424 -190853.2516 -155920.7499 298.7487 149.3689 183.5523 561627.1674 4.8903 4.8765 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1800000 WRITING COORDINATES TO RESTART FILE AT STEP 1800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1800000 -33.8453 0.659858 -43.742 0.659384 11.0703 168.987 -43.7417 168.987 294.748 GPRESSURE: 1800000 9.33356 21.6904 -29.7941 3.06475 74.3937 295.008 -31.4267 169.473 285.899 PRESSAVG: 1800000 -3.1968 -18.0638 -6.16658 -18.0638 19.8916 11.1343 -6.16658 11.1343 -12.5599 GPRESSAVG: 1800000 -3.21638 -17.8446 -6.39406 -18.6165 19.7186 11.5168 -5.84713 11.0213 -12.4106 TIMING: 1800000 CPU: 4678.68, 0.00259758/step Wall: 4678.68, 0.00259758/step, 5.91671 hours remaining, 206.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800000 645.7549 1869.2399 1858.3422 109.3524 -213364.6592 18300.4257 0.0000 0.0000 34574.9245 -156006.6196 299.3178 -190581.5440 -155897.4398 299.0035 90.6577 123.2088 560617.2201 1.3783 1.3638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800000 LDB: ============= START OF LOAD BALANCING ============== 4682.7 LDB: ============== END OF LOAD BALANCING =============== 4682.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4682.7 LDB: ============= START OF LOAD BALANCING ============== 4682.96 LDB: Largest compute 5796 load 0.024898 is 20.8% of average load 0.119461 LDB: Average compute 0.001368 is 1.1% of average load 0.119461 LDB: TIME 4682.96 LOAD: AVG 0.119461 MAX 0.170261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.559 MB LDB: TIME 4682.96 LOAD: AVG 0.119461 MAX 0.170261 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.762 MB LDB: TIME 4682.96 LOAD: AVG 0.119461 MAX 0.170261 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.762 MB LDB: ============== END OF LOAD BALANCING =============== 4682.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4682.97 PRESSURE: 1801000 -169.944 5.11659 -53.8766 5.11745 -256.194 -109.054 -53.8771 -109.055 -323.698 GPRESSURE: 1801000 -100.673 15.8909 -81.229 21.8583 -273.286 -159.621 -69.3003 -90.3336 -275.499 PRESSAVG: 1801000 8.42671 -38.8765 -2.87029 -38.8765 -42.1113 -23.9729 -2.87029 -23.9729 21.2198 GPRESSAVG: 1801000 8.24746 -39.0061 -2.79514 -38.9477 -41.8694 -24.1903 -2.69147 -23.9839 21.0432 TIMING: 1801000 CPU: 4681.26, 0.00258497/step Wall: 4681.26, 0.00258497/step, 5.88727 hours remaining, 205.335938 MB of memory in use. ENERGY: 1801000 673.9469 1878.2446 1831.9291 101.0541 -212609.6535 18094.0356 0.0000 0.0000 34604.6131 -155425.8300 299.5748 -190030.4431 -155335.8921 298.9022 -249.9455 -216.4858 563737.1856 -4.1549 -4.1929 PRESSURE: 1802000 200.717 -125.158 -127.58 -125.157 137.603 -58.7729 -127.58 -58.7717 -13.0245 GPRESSURE: 1802000 209.535 -134.927 -89.2486 -213.8 165.121 26.2746 -148.196 -138.315 25.1714 PRESSAVG: 1802000 34.3808 31.3307 -4.28215 31.3308 -27.7904 0.989968 -4.28219 0.989955 -15.5075 GPRESSAVG: 1802000 34.4553 31.3303 -4.54679 31.7545 -27.9282 1.50444 -4.74332 0.919393 -15.4903 TIMING: 1802000 CPU: 4683.83, 0.00256962/step Wall: 4683.83, 0.00256962/step, 5.85158 hours remaining, 205.539062 MB of memory in use. ENERGY: 1802000 647.2638 1884.0015 1851.2841 109.0925 -212943.2658 18236.1370 0.0000 0.0000 34532.8810 -155682.6057 298.9538 -190215.4868 -155591.6363 299.4807 108.4317 133.2759 561070.5736 -2.9723 -2.9877 PRESSURE: 1803000 7.65413 -3.8242 -36.7937 -3.82323 163.9 20.5544 -36.7931 20.5526 85.8657 GPRESSURE: 1803000 43.2368 3.01797 5.09916 -61.6576 226.435 -31.8334 -100.335 8.93341 94.3603 PRESSAVG: 1803000 -52.9668 6.47147 3.71907 6.4715 39.6268 15.4661 3.71906 15.4661 29.5432 GPRESSAVG: 1803000 -52.7199 6.88317 3.81018 6.24123 39.6329 14.9441 3.87463 15.9302 29.6108 TIMING: 1803000 CPU: 4686.42, 0.00258876/step Wall: 4686.42, 0.00258876/step, 5.89447 hours remaining, 205.539062 MB of memory in use. ENERGY: 1803000 615.9485 1842.0614 1820.9532 112.7030 -213145.3035 18287.9475 0.0000 0.0000 34491.7242 -155973.9657 298.5975 -190465.6899 -155884.5329 299.1748 85.8067 121.3441 560984.2157 5.4011 5.5079 PRESSURE: 1804000 -241.453 -111.707 1.60002 -111.707 -240.245 -50.9709 1.60071 -50.9717 -216.354 GPRESSURE: 1804000 -137.666 -147.588 8.49116 54.4862 -246.878 -14.549 -85.2781 -84.9607 -213.666 PRESSAVG: 1804000 0.466354 -1.45248 -22.0439 -1.45245 27.4991 16.1758 -22.0439 16.1758 0.594718 GPRESSAVG: 1804000 0.651976 -2.43546 -22.0637 -1.10371 27.2503 16.4625 -21.9723 15.9789 0.903677 TIMING: 1804000 CPU: 4689.01, 0.00258353/step Wall: 4689.01, 0.00258353/step, 5.88184 hours remaining, 205.539062 MB of memory in use. ENERGY: 1804000 597.7447 1928.6976 1828.3124 113.3355 -213025.0612 17931.5787 0.0000 0.0000 34571.8488 -156053.5436 299.2912 -190625.3923 -155955.2238 298.5305 -232.6838 -199.4034 562763.7924 9.5201 9.6020 LDB: ============= START OF LOAD BALANCING ============== 4693.03 LDB: ============== END OF LOAD BALANCING =============== 4693.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4693.03 LDB: ============= START OF LOAD BALANCING ============== 4693.29 LDB: Largest compute 5796 load 0.023553 is 19.7% of average load 0.119514 LDB: Average compute 0.001364 is 1.1% of average load 0.119514 LDB: TIME 4693.29 LOAD: AVG 0.119514 MAX 0.170163 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.625 MB LDB: TIME 4693.29 LOAD: AVG 0.119514 MAX 0.170163 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: TIME 4693.29 LOAD: AVG 0.119514 MAX 0.170163 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: ============== END OF LOAD BALANCING =============== 4693.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4693.3 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1805000 WRITING COORDINATES TO RESTART FILE AT STEP 1805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1805000 86.4464 -30.9243 -110.29 -30.9245 102.214 205.579 -110.291 205.578 39.2006 GPRESSURE: 1805000 175.388 -102.771 -123.205 -2.74112 134.945 114.75 -97.2718 180.753 21.0411 PRESSAVG: 1805000 -3.03571 -8.86308 -2.38072 -8.86305 8.95562 3.96549 -2.38069 3.96549 -6.17526 GPRESSAVG: 1805000 -3.27029 -8.21966 -2.56677 -8.974 9.02394 3.71523 -2.60071 4.25978 -6.40888 TIMING: 1805000 CPU: 4691.61, 0.00260163/step Wall: 4691.61, 0.00260163/step, 5.92231 hours remaining, 206.750000 MB of memory in use. ENERGY: 1805000 614.9356 1929.9510 1815.2590 117.5402 -213060.3675 18313.8990 0.0000 0.0000 34011.0457 -156257.7371 294.4362 -190268.7828 -156168.2657 298.0180 75.9535 110.4579 562049.0373 -0.0851 -0.2184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1805000 PRESSURE: 1806000 38.3695 -44.0012 -84.1064 -44.0015 237.048 69.0674 -84.1064 69.068 187.866 GPRESSURE: 1806000 117.116 -89.1782 -99.6271 22.1892 253.558 69.9871 -39.1838 49.6627 208.421 PRESSAVG: 1806000 -23.2726 -37.2894 -19.6078 -37.2894 9.97771 -2.60483 -19.6078 -2.60483 18.4289 GPRESSAVG: 1806000 -23.1031 -37.644 -19.1679 -37.2875 9.95105 -2.15109 -19.6906 -2.98976 18.3992 TIMING: 1806000 CPU: 4694.19, 0.0025838/step Wall: 4694.19, 0.0025838/step, 5.88102 hours remaining, 206.750000 MB of memory in use. ENERGY: 1806000 615.9452 1883.0859 1817.3821 103.3261 -213065.4951 18286.8534 0.0000 0.0000 34445.4756 -155913.4269 298.1971 -190358.9025 -155820.9920 298.2695 154.4277 193.0318 560791.4325 1.7114 1.7490 PRESSURE: 1807000 122.056 -66.8229 26.6304 -66.8224 73.4529 -35.2571 26.6305 -35.2564 -0.998084 GPRESSURE: 1807000 171.05 -61.7131 -33.4055 -26.1026 137.755 -17.7753 18.37 -98.2927 -14.317 PRESSAVG: 1807000 -24.4824 36.8777 23.6871 36.8777 15.7979 -8.1355 23.6871 -8.13549 9.94982 GPRESSAVG: 1807000 -24.3343 37.1862 23.7117 36.4613 15.8194 -8.69419 23.5872 -7.52067 10.0499 TIMING: 1807000 CPU: 4696.78, 0.0025881/step Wall: 4696.78, 0.0025881/step, 5.89008 hours remaining, 206.750000 MB of memory in use. ENERGY: 1807000 648.5355 1927.0666 1818.9736 103.3937 -212996.0979 18222.8152 0.0000 0.0000 34533.5767 -155741.7367 298.9598 -190275.3134 -155641.9723 299.5172 64.8368 98.1626 561364.8377 0.4218 0.5117 PRESSURE: 1808000 44.4665 -53.3369 -129.369 -53.3364 -224.119 -60.142 -129.368 -60.1408 62.1998 GPRESSURE: 1808000 44.5771 -45.1669 -77.6989 29.074 -154.495 -37.8968 -104.257 -26.7494 87.635 PRESSAVG: 1808000 -1.94492 -26.0305 -15.7185 -26.0305 -8.79653 24.44 -15.7185 24.44 13.0998 GPRESSAVG: 1808000 -2.02766 -26.1201 -15.8672 -26.131 -8.72616 24.6363 -15.652 23.8044 13.353 TIMING: 1808000 CPU: 4699.35, 0.00257511/step Wall: 4699.35, 0.00257511/step, 5.8598 hours remaining, 206.750000 MB of memory in use. ENERGY: 1808000 612.3326 1863.8202 1819.7596 111.1704 -212797.5384 18053.1252 0.0000 0.0000 34611.7961 -155725.5342 299.6370 -190337.3304 -155619.3219 299.0964 -39.1508 -7.4278 561758.7244 0.7861 0.8664 LDB: ============= START OF LOAD BALANCING ============== 4703.38 LDB: ============== END OF LOAD BALANCING =============== 4703.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4703.38 LDB: ============= START OF LOAD BALANCING ============== 4703.64 LDB: Largest compute 5796 load 0.023774 is 19.9% of average load 0.119475 LDB: Average compute 0.001364 is 1.1% of average load 0.119475 LDB: TIME 4703.64 LOAD: AVG 0.119475 MAX 0.169801 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.711 MB LDB: TIME 4703.64 LOAD: AVG 0.119475 MAX 0.169801 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.914 MB LDB: TIME 4703.64 LOAD: AVG 0.119475 MAX 0.169801 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.914 MB LDB: ============== END OF LOAD BALANCING =============== 4703.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4703.65 PRESSURE: 1809000 -219.318 -48.7089 -63.526 -48.7085 348.696 43.1669 -63.5252 43.1684 41.0925 GPRESSURE: 1809000 -179.284 -45.8872 12.4222 15.4933 352.119 61.1543 -67.3919 109.257 80.1789 PRESSAVG: 1809000 16.5605 -8.11154 4.2715 -8.11158 -13.2577 -25.663 4.27151 -25.663 4.35104 GPRESSAVG: 1809000 17.0506 -8.25665 3.97647 -7.9079 -13.3253 -25.2995 4.56033 -25.893 3.93169 TIMING: 1809000 CPU: 4701.95, 0.00259974/step Wall: 4701.95, 0.00259974/step, 5.91513 hours remaining, 205.777344 MB of memory in use. ENERGY: 1809000 679.7314 1904.2226 1814.6277 114.0501 -213296.8989 18424.6455 0.0000 0.0000 34436.4452 -155923.1763 298.1190 -190359.6215 -155834.0354 298.7234 56.8233 84.3380 562627.9304 2.5513 2.5523 PRESSURE: 1810000 119.549 -10.3887 87.7272 -10.3893 4.04804 9.58202 87.726 9.58342 50.339 GPRESSURE: 1810000 131.736 107.542 -46.9423 -5.71007 75.5107 32.9932 216.406 -88.8313 64.939 PRESSAVG: 1810000 43.1276 -26.399 16.925 -26.399 -11.5322 -11.4501 16.9251 -11.45 -4.07714 GPRESSAVG: 1810000 42.8827 -26.0578 16.6475 -26.233 -11.2636 -11.1739 16.8419 -11.4135 -4.33785 TIMING: 1810000 CPU: 4704.53, 0.00257978/step Wall: 4704.53, 0.00257978/step, 5.869 hours remaining, 205.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810000 638.7696 1881.7467 1835.4792 112.1959 -213587.8254 18460.1149 0.0000 0.0000 34647.1563 -156012.3628 299.9431 -190659.5192 -155917.3614 298.7799 57.9788 90.7287 564007.4287 9.1728 9.0938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1810000 WRITING COORDINATES TO RESTART FILE AT STEP 1810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1811000 -130.17 -179.601 170.559 -179.6 -18.6802 80.4842 170.56 80.4849 137.593 GPRESSURE: 1811000 -71.3351 -194.844 125.631 -277.131 50.9795 37.5982 101.731 54.0437 111.016 PRESSAVG: 1811000 9.79091 20.6091 17.2463 20.6091 -20.3807 -37.7577 17.2463 -37.7577 16.4389 GPRESSAVG: 1811000 9.75545 20.3676 17.2847 20.5344 -20.6027 -38.1805 17.3157 -37.6718 16.7906 TIMING: 1811000 CPU: 4708.64, 0.00411105/step Wall: 4708.64, 0.00411105/step, 9.35151 hours remaining, 205.777344 MB of memory in use. ENERGY: 1811000 639.7029 1911.3068 1848.7068 109.9856 -213072.8296 18238.3790 0.0000 0.0000 34612.2697 -155712.4787 299.6411 -190324.7484 -155617.9747 299.1693 -3.7523 30.2200 562072.5728 1.9497 1.9811 PRESSURE: 1812000 -215.425 -48.9635 18.4019 -48.9647 -42.2923 26.2403 18.4019 26.2402 -116.272 GPRESSURE: 1812000 -198.445 -77.1621 79.301 30.3058 2.89411 -33.7604 51.1449 -19.9219 -69.5822 PRESSAVG: 1812000 23.4033 -20.7974 0.00774114 -20.7973 -42.0494 -0.0611007 0.00775631 -0.0610789 29.4102 GPRESSAVG: 1812000 23.3207 -20.3776 0.345193 -20.9178 -42.003 -0.138812 0.064615 0.0789222 29.3402 TIMING: 1812000 CPU: 4711.25, 0.00260315/step Wall: 4711.25, 0.00260315/step, 5.92073 hours remaining, 205.777344 MB of memory in use. ENERGY: 1812000 654.5658 1872.4255 1821.8642 101.9847 -212865.9754 18096.0632 0.0000 0.0000 34529.4654 -155789.6065 298.9242 -190319.0719 -155692.8301 299.2213 -124.6630 -88.3776 562284.2596 3.5880 3.5526 LDB: ============= START OF LOAD BALANCING ============== 4715.29 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4715.29 LDB: =============== DONE WITH MIGRATION ================ 4715.29 LDB: ============= START OF LOAD BALANCING ============== 4715.55 LDB: Largest compute 5796 load 0.022765 is 19.1% of average load 0.119482 LDB: Average compute 0.001365 is 1.1% of average load 0.119482 LDB: TIME 4715.55 LOAD: AVG 0.119482 MAX 0.172129 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.195 MB LDB: TIME 4715.56 LOAD: AVG 0.119482 MAX 0.172129 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.219 MB LDB: TIME 4715.56 LOAD: AVG 0.119482 MAX 0.172129 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4715.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4715.56 PRESSURE: 1813000 20.8669 -25.8133 -86.1935 -25.8142 104.585 -7.94154 -86.1941 -7.94193 -78.8154 GPRESSURE: 1813000 37.1788 -36.6136 -83.5949 19.1297 128.91 -119.25 -59.2038 70.3603 -27.1323 PRESSAVG: 1813000 1.59717 -41.5633 2.0455 -41.5633 -0.139971 -16.9307 2.0455 -16.9307 14.0206 GPRESSAVG: 1813000 1.54074 -41.7944 2.49751 -41.5198 0.108392 -16.6349 1.56327 -16.9206 13.9617 TIMING: 1813000 CPU: 4713.87, 0.00262029/step Wall: 4713.87, 0.00262029/step, 5.95898 hours remaining, 206.359375 MB of memory in use. ENERGY: 1813000 658.0752 1905.6510 1818.8082 109.3796 -212859.2206 18104.8107 0.0000 0.0000 34493.6993 -155768.7968 298.6146 -190262.4960 -155672.7926 298.9695 15.5453 46.3187 560153.1242 5.1593 5.2036 PRESSURE: 1814000 -14.6773 47.0322 187.496 47.0319 -108.793 -87.236 187.496 -87.237 36.7787 GPRESSURE: 1814000 71.1993 -2.4674 211.729 81.8182 -131.759 -147.611 114.914 -96.2897 72.5336 PRESSAVG: 1814000 -2.14264 9.03393 21.3416 9.03398 29.1959 5.12259 21.3416 5.12257 -26.4381 GPRESSAVG: 1814000 -1.72772 8.75268 20.8883 9.06125 28.6413 4.58172 21.4772 5.3769 -26.4627 TIMING: 1814000 CPU: 4716.48, 0.00261284/step Wall: 4716.48, 0.00261284/step, 5.94131 hours remaining, 206.562500 MB of memory in use. ENERGY: 1814000 633.2282 1913.6155 1825.8982 111.6118 -212944.9848 17958.1252 0.0000 0.0000 34739.7834 -155762.7226 300.7450 -190502.5060 -155657.6932 298.6844 -28.8972 3.9915 559865.9527 0.2051 0.1503 PRESSURE: 1815000 -93.5623 -93.1846 26.5088 -93.1842 190.551 155.313 26.5082 155.313 -45.6394 GPRESSURE: 1815000 -83.6224 -140.916 33.7116 -78.0377 195.244 215.335 59.6026 114.502 33.1042 PRESSAVG: 1815000 5.80212 13.5776 -29.1084 13.5775 19.4549 -22.7436 -29.1084 -22.7435 -11.4482 GPRESSAVG: 1815000 5.24387 13.3153 -29.3344 13.5273 19.7466 -22.25 -28.9407 -22.895 -11.2831 TIMING: 1815000 CPU: 4719.07, 0.00258609/step Wall: 4719.07, 0.00258609/step, 5.87976 hours remaining, 206.562500 MB of memory in use. ENERGY: 1815000 652.9094 1912.2466 1850.3928 108.3361 -213099.9154 18274.8442 0.0000 0.0000 34510.2884 -155790.8978 298.7582 -190301.1862 -155705.2102 299.0796 17.1163 48.2420 561712.6650 4.6030 4.5692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1815000 WRITING COORDINATES TO RESTART FILE AT STEP 1815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1816000 -47.2758 -43.026 -83.3013 -43.026 98.8352 -131.854 -83.3004 -131.854 -21.5335 GPRESSURE: 1816000 -5.07833 -95.8034 -70.6017 -18.0054 149.525 -117.792 -90.927 -199.928 -29.1103 PRESSAVG: 1816000 -18.9831 -34.1396 -17.0214 -34.1395 -16.3057 -3.69553 -17.0215 -3.6955 43.0881 GPRESSAVG: 1816000 -18.8223 -34.291 -16.8992 -33.5526 -16.0347 -4.09081 -17.0926 -3.5259 42.7186 TIMING: 1816000 CPU: 4721.68, 0.0026149/step Wall: 4721.68, 0.0026149/step, 5.94454 hours remaining, 206.621094 MB of memory in use. ENERGY: 1816000 660.8454 1938.5714 1857.1074 107.0139 -212852.1218 18096.5632 0.0000 0.0000 34450.0913 -155741.9292 298.2371 -190192.0204 -155641.9703 299.6296 10.0086 38.4453 560255.7263 2.5998 2.6205 LDB: ============= START OF LOAD BALANCING ============== 4725.71 LDB: ============== END OF LOAD BALANCING =============== 4725.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4725.71 LDB: ============= START OF LOAD BALANCING ============== 4725.97 LDB: Largest compute 5797 load 0.022547 is 18.9% of average load 0.119494 LDB: Average compute 0.001361 is 1.1% of average load 0.119494 LDB: TIME 4725.97 LOAD: AVG 0.119494 MAX 0.171344 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.316 MB LDB: TIME 4725.97 LOAD: AVG 0.119494 MAX 0.171344 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.316 MB LDB: TIME 4725.97 LOAD: AVG 0.119494 MAX 0.171344 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4725.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4725.98 PRESSURE: 1817000 138.965 -110.371 -21.4381 -110.37 96.6546 6.94839 -21.4384 6.94882 -206.727 GPRESSURE: 1817000 175.292 -86.8911 40.6967 -211.133 142.498 -24.4974 -17.4821 -78.7118 -195.773 PRESSAVG: 1817000 11.6342 1.28753 13.6839 1.28751 -12.3948 9.56576 13.6839 9.56575 1.39481 GPRESSAVG: 1817000 11.481 1.53868 13.5068 0.711501 -12.4573 9.47748 13.1666 9.15202 1.29396 TIMING: 1817000 CPU: 4724.28, 0.00259509/step Wall: 4724.28, 0.00259509/step, 5.89879 hours remaining, 204.828125 MB of memory in use. ENERGY: 1817000 648.3819 1874.0151 1872.2778 102.2774 -212709.2856 18002.1478 0.0000 0.0000 34622.1046 -155588.0809 299.7262 -190210.1855 -155492.7054 299.5886 9.6312 40.6724 561060.1405 0.2114 0.1059 PRESSURE: 1818000 205.16 -90.6708 -94.2646 -90.6704 -191.35 97.3707 -94.2662 97.3702 -12.368 GPRESSURE: 1818000 199.815 -68.5616 -15.0731 -44.5719 -155.543 72.253 -88.3893 49.9665 55.2251 PRESSAVG: 1818000 43.1 -20.1867 3.72128 -20.1867 -10.7856 7.98528 3.72133 7.98529 6.42533 GPRESSAVG: 1818000 42.9382 -20.2879 3.66923 -20.0499 -10.813 8.37636 3.93359 8.09047 6.74515 TIMING: 1818000 CPU: 4726.87, 0.00259081/step Wall: 4726.87, 0.00259081/step, 5.88833 hours remaining, 204.828125 MB of memory in use. ENERGY: 1818000 646.4692 1916.4068 1856.7747 104.4436 -212567.1155 18124.8419 0.0000 0.0000 34330.6851 -155587.4942 297.2034 -189918.1793 -155490.9086 299.7987 0.4805 33.1660 562236.2255 12.9132 12.9568 PRESSURE: 1819000 -298.41 117.245 -7.68485 117.245 -142.559 -138.408 -7.68508 -138.409 -82.8026 GPRESSURE: 1819000 -332.717 113.892 26.7802 74.4554 -98.3264 -67.4971 -1.92191 -206.572 4.49092 PRESSAVG: 1819000 32.8653 42.0056 21.0931 42.0057 -39.0425 -4.29515 21.0932 -4.29517 2.52606 GPRESSAVG: 1819000 33.0029 41.8958 21.2227 42.2642 -39.0477 -4.69568 21.4214 -4.12082 2.5031 TIMING: 1819000 CPU: 4729.46, 0.00258779/step Wall: 4729.46, 0.00258779/step, 5.88075 hours remaining, 204.828125 MB of memory in use. ENERGY: 1819000 659.3572 1892.9343 1845.7093 102.9871 -212650.7983 17961.0506 0.0000 0.0000 34624.2111 -155564.5486 299.7445 -190188.7598 -155467.2976 299.3574 -174.5907 -142.1841 564163.3857 -1.2171 -1.1806 PRESSURE: 1820000 37.2819 -53.3624 -125.09 -53.3624 -126.448 -44.4101 -125.091 -44.4109 -262.296 GPRESSURE: 1820000 21.435 -29.6942 -87.6821 -168.518 -54.7488 -59.562 -119.662 -3.07772 -222.309 PRESSAVG: 1820000 2.12621 8.4218 -4.35143 8.42179 -20.7132 -16.2449 -4.35144 -16.2449 22.9716 GPRESSAVG: 1820000 2.2539 8.65068 -4.5759 8.37452 -20.7086 -16.2333 -4.43477 -16.4662 22.8322 TIMING: 1820000 CPU: 4732.07, 0.00261661/step Wall: 4732.07, 0.00261661/step, 5.94551 hours remaining, 204.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820000 661.4149 1881.7651 1827.4784 99.7360 -212426.7820 17976.0017 0.0000 0.0000 34479.8267 -155500.5592 298.4945 -189980.3859 -155410.3404 299.9980 -117.1542 -85.2075 563337.0015 1.4615 1.4592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1820000 WRITING COORDINATES TO RESTART FILE AT STEP 1820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4736.12 LDB: ============== END OF LOAD BALANCING =============== 4736.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4736.13 LDB: ============= START OF LOAD BALANCING ============== 4736.39 LDB: Largest compute 5785 load 0.024124 is 20.2% of average load 0.119556 LDB: Average compute 0.001362 is 1.1% of average load 0.119556 LDB: TIME 4736.39 LOAD: AVG 0.119556 MAX 0.171257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.566 MB LDB: TIME 4736.39 LOAD: AVG 0.119556 MAX 0.171257 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.648 MB LDB: TIME 4736.39 LOAD: AVG 0.119556 MAX 0.171257 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4736.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4736.4 PRESSURE: 1821000 4.65503 104.527 82.4306 104.526 -415.541 -143.331 82.4312 -143.331 -72.1851 GPRESSURE: 1821000 -1.23088 122.918 98.8928 19.5682 -369.31 -120.419 102.468 -135.582 -11.7962 PRESSAVG: 1821000 21.2835 22.7099 -13.2595 22.7099 -3.71325 -13.7523 -13.2595 -13.7523 0.528221 GPRESSAVG: 1821000 21.0744 22.8329 -13.4717 22.7876 -3.56639 -13.3935 -13.0745 -13.7294 0.691858 TIMING: 1821000 CPU: 4734.71, 0.00263399/step Wall: 4734.71, 0.00263399/step, 5.98429 hours remaining, 206.050781 MB of memory in use. ENERGY: 1821000 652.0877 1880.9638 1859.4834 104.9173 -212306.0954 17864.0026 0.0000 0.0000 34387.5535 -155557.0872 297.6957 -189944.6407 -155458.2934 299.8191 -161.0235 -127.4458 562346.4801 6.0328 6.0666 PRESSURE: 1822000 207.81 26.7384 -50.7418 26.7387 -39.0052 68.6477 -50.7416 68.6474 34.9396 GPRESSURE: 1822000 216.583 0.909315 -110.677 86.0543 -48.0492 21.0187 12.0617 -5.89966 132.647 PRESSAVG: 1822000 17.8143 10.2993 -10.0501 10.2993 -18.8887 21.52 -10.0501 21.52 7.80279 GPRESSAVG: 1822000 17.9291 10.0938 -9.49648 10.1652 -19.0634 21.1493 -10.7166 21.6677 7.8214 TIMING: 1822000 CPU: 4737.3, 0.00259629/step Wall: 4737.3, 0.00259629/step, 5.89791 hours remaining, 206.050781 MB of memory in use. ENERGY: 1822000 629.0035 1892.6717 1859.6900 109.0402 -212874.5038 18198.5450 0.0000 0.0000 34812.6117 -155372.9417 301.3755 -190185.5534 -155272.4316 300.5186 67.9148 100.3938 564391.3291 2.2428 2.2291 PRESSURE: 1823000 -14.3755 92.1819 70.1976 92.1823 -48.8894 170.951 70.1986 170.953 125.15 GPRESSURE: 1823000 23.7574 149.208 71.0979 75.1074 -3.027 101.585 148.571 210.342 150.429 PRESSAVG: 1823000 6.31142 -23.0154 -27.9227 -23.0154 14.4521 1.72035 -27.9226 1.72036 -20.0163 GPRESSAVG: 1823000 6.32204 -22.9356 -28.3666 -23.2053 14.5618 2.22917 -27.4992 1.56311 -20.0227 TIMING: 1823000 CPU: 4739.9, 0.00259269/step Wall: 4739.9, 0.00259269/step, 5.889 hours remaining, 206.050781 MB of memory in use. ENERGY: 1823000 639.7762 1960.0989 1850.8734 100.5714 -213230.2105 18515.8623 0.0000 0.0000 34449.3544 -155713.6738 298.2307 -190163.0283 -155621.3870 299.4366 20.6285 57.0532 563220.1716 0.2491 0.2870 PRESSURE: 1824000 6.99537 31.9854 8.3023 31.9858 -97.5275 68.2402 8.30222 68.2394 61.6741 GPRESSURE: 1824000 16.0301 134.655 15.9342 20.5787 -31.1393 61.423 4.42718 64.3303 78.9599 PRESSAVG: 1824000 -34.0136 -44.8353 -22.1032 -44.8353 36.4616 -2.10961 -22.1032 -2.10962 5.82796 GPRESSAVG: 1824000 -33.854 -45.1852 -22.3458 -44.5741 36.2813 -2.68981 -22.0622 -2.1919 5.99108 TIMING: 1824000 CPU: 4742.48, 0.00258028/step Wall: 4742.48, 0.00258028/step, 5.8601 hours remaining, 206.050781 MB of memory in use. ENERGY: 1824000 636.7001 1883.5191 1840.4210 103.6482 -213233.1624 18334.5064 0.0000 0.0000 34473.1254 -155961.2422 298.4365 -190434.3676 -155871.6458 299.6935 -9.6193 21.2836 561854.2411 2.7587 2.8061 LDB: ============= START OF LOAD BALANCING ============== 4746.5 LDB: ============== END OF LOAD BALANCING =============== 4746.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4746.5 LDB: ============= START OF LOAD BALANCING ============== 4746.76 LDB: Largest compute 5785 load 0.023291 is 19.5% of average load 0.119424 LDB: Average compute 0.001363 is 1.1% of average load 0.119424 LDB: TIME 4746.77 LOAD: AVG 0.119424 MAX 0.1746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.543 MB LDB: TIME 4746.77 LOAD: AVG 0.119424 MAX 0.1746 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.547 MB LDB: TIME 4746.77 LOAD: AVG 0.119424 MAX 0.1746 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4746.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4746.77 PRESSURE: 1825000 -4.87084 137.176 -130.119 137.176 -105.664 67.1541 -130.118 67.153 -36.1507 GPRESSURE: 1825000 32.4662 132.929 -91.2653 74.4933 -14.1977 117.999 -94.4088 -22.1567 -64.6201 PRESSAVG: 1825000 49.505 -22.8916 -26.476 -22.8916 -20.2825 21.4096 -26.4761 21.4096 -18.5392 GPRESSAVG: 1825000 49.4535 -22.5788 -26.4147 -22.8109 -20.0334 21.6506 -26.3968 21.5917 -18.6503 TIMING: 1825000 CPU: 4745.07, 0.00259638/step Wall: 4745.07, 0.00259638/step, 5.89594 hours remaining, 207.660156 MB of memory in use. ENERGY: 1825000 654.3315 1823.2239 1827.0159 106.6371 -213056.5529 18214.3667 0.0000 0.0000 34358.4938 -156072.4840 297.4441 -190430.9778 -155976.7038 298.3037 -48.8952 -15.4505 562372.9459 3.5611 3.5899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1825000 WRITING COORDINATES TO RESTART FILE AT STEP 1825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1826000 -48.3314 -32.2939 -69.8053 -32.2936 -103.298 1.56632 -69.805 1.56615 33.1942 GPRESSURE: 1826000 -58.0836 -92.2782 -82.9318 24.0709 -48.1614 -46.1655 -46.3236 -20.8038 101.01 PRESSAVG: 1826000 -13.5008 13.3197 3.14858 13.3197 14.4208 -1.76769 3.1486 -1.7677 -0.0387956 GPRESSAVG: 1826000 -13.5723 13.3284 3.44511 13.1688 14.3714 -2.06803 2.84035 -1.43396 -0.0685064 TIMING: 1826000 CPU: 4747.72, 0.00265122/step Wall: 4747.72, 0.00265122/step, 6.01974 hours remaining, 207.730469 MB of memory in use. ENERGY: 1826000 624.1795 1904.9835 1824.9475 103.9342 -212872.9863 18118.0658 0.0000 0.0000 34489.6118 -155807.2641 298.5792 -190296.8759 -155714.4511 298.6140 -39.4783 -1.7452 562880.0070 0.2937 0.2435 PRESSURE: 1827000 -291.61 -49.0573 -57.9148 -49.0573 -229.593 -47.0925 -57.9151 -47.0909 -148.294 GPRESSURE: 1827000 -328.22 -85.9108 -24.7066 -79.735 -189.814 -38.6317 -98.7653 -121.23 -53.076 PRESSAVG: 1827000 -0.541114 25.9806 15.3022 25.9806 21.5949 -32.5567 15.3022 -32.5566 -14.8034 GPRESSAVG: 1827000 -0.460937 26.0369 15.3274 25.8425 21.7777 -32.1551 15.4937 -32.5894 -14.8711 TIMING: 1827000 CPU: 4750.3, 0.00257534/step Wall: 4750.3, 0.00257534/step, 5.84673 hours remaining, 207.730469 MB of memory in use. ENERGY: 1827000 656.0853 1932.7505 1815.0222 108.5436 -212406.6524 17841.0131 0.0000 0.0000 34437.8980 -155615.3397 298.1315 -190053.2377 -155528.2898 299.2290 -223.1655 -190.3697 561963.4751 2.0834 2.1485 PRESSURE: 1828000 -116.877 -10.8929 33.6197 -10.8927 -75.2154 46.5108 33.6186 46.5111 69.2382 GPRESSURE: 1828000 -134.504 82.9981 7.88349 2.78801 -43.0659 84.7623 47.4025 59.6814 144.772 PRESSAVG: 1828000 41.0772 -21.7515 -1.64894 -21.7515 -19.3324 -25.8333 -1.64895 -25.8333 -16.1973 GPRESSAVG: 1828000 40.9095 -21.7328 -1.9967 -21.5271 -19.6657 -26.2158 -1.51347 -26.0242 -15.8622 TIMING: 1828000 CPU: 4752.89, 0.00259432/step Wall: 4752.89, 0.00259432/step, 5.8891 hours remaining, 207.730469 MB of memory in use. ENERGY: 1828000 656.1443 1870.0589 1842.5261 108.8091 -212483.1610 18009.2975 0.0000 0.0000 34745.1508 -155251.1743 300.7914 -189996.3252 -155161.3806 299.9309 -40.9512 -10.9328 562010.3484 1.8491 1.7938 LDB: ============= START OF LOAD BALANCING ============== 4756.91 LDB: ============== END OF LOAD BALANCING =============== 4756.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4756.92 LDB: ============= START OF LOAD BALANCING ============== 4757.18 LDB: Largest compute 5785 load 0.025546 is 21.4% of average load 0.119561 LDB: Average compute 0.001369 is 1.1% of average load 0.119561 LDB: TIME 4757.18 LOAD: AVG 0.119561 MAX 0.169305 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 4757.18 LOAD: AVG 0.119561 MAX 0.169305 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.031 MB LDB: TIME 4757.18 LOAD: AVG 0.119561 MAX 0.169305 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.031 MB LDB: ============== END OF LOAD BALANCING =============== 4757.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4757.19 PRESSURE: 1829000 -148.936 -97.4829 -100.328 -97.4828 -41.6388 -0.234792 -100.328 -0.235988 -118.256 GPRESSURE: 1829000 -88.4463 -108.981 -214.83 -56.4045 -1.10083 -26.7067 13.4613 -18.4817 -121.254 PRESSAVG: 1829000 28.3526 21.8035 -26.7727 21.8035 -49.6948 21.728 -26.7728 21.728 31.5089 GPRESSAVG: 1829000 28.5698 21.9032 -26.6107 21.2499 -49.7535 21.6757 -26.8012 21.9501 31.3488 TIMING: 1829000 CPU: 4755.49, 0.00259759/step Wall: 4755.49, 0.00259759/step, 5.89581 hours remaining, 204.515625 MB of memory in use. ENERGY: 1829000 656.6769 1911.9822 1841.9070 111.4226 -212575.7452 18050.5438 0.0000 0.0000 34795.3315 -155207.8813 301.2259 -190003.2128 -155112.8260 301.0899 -102.9435 -70.2670 563900.3864 3.3889 3.3884 PRESSURE: 1830000 -263.913 97.5701 -183.814 97.5709 -24.8127 -32.2641 -183.815 -32.2627 -44.2735 GPRESSURE: 1830000 -205.584 94.9392 -189.616 103.206 -14.4777 -87.32 -218.518 26.6935 -17.2045 PRESSAVG: 1830000 -2.03302 -34.5303 5.69411 -34.5303 -9.1751 -19.4456 5.6941 -19.4456 26.0296 GPRESSAVG: 1830000 -1.94755 -34.4052 5.48433 -33.775 -9.27207 -19.5381 5.541 -19.7393 26.0374 TIMING: 1830000 CPU: 4758.07, 0.00257972/step Wall: 4758.07, 0.00257972/step, 5.85452 hours remaining, 204.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830000 644.1016 1888.5561 1829.0943 107.0098 -212487.6256 18019.0632 0.0000 0.0000 34380.9642 -155618.8364 297.6386 -189999.8006 -155522.9534 300.1520 -110.9997 -79.0889 563191.8435 4.9405 4.9393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1830000 WRITING COORDINATES TO RESTART FILE AT STEP 1830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1831000 49.0096 -2.82164 -26.6932 -2.82158 436.403 -1.76622 -26.6939 -1.76441 8.31751 GPRESSURE: 1831000 137.532 -45.9669 -13.7467 47.8233 410.46 -53.44 -71.6036 27.7002 49.7875 PRESSAVG: 1831000 1.19003 1.36797 -16.99 1.36794 10.9561 -2.48144 -16.99 -2.48138 -15.4441 GPRESSAVG: 1831000 1.05946 0.913583 -16.4906 1.14272 10.8746 -2.16595 -17.3711 -2.64966 -15.3724 TIMING: 1831000 CPU: 4760.67, 0.00259645/step Wall: 4760.67, 0.00259645/step, 5.89178 hours remaining, 204.515625 MB of memory in use. ENERGY: 1831000 637.2442 1852.1952 1845.2062 103.0741 -213188.4769 18363.0715 0.0000 0.0000 34789.0157 -155598.6699 301.1712 -190387.6856 -155499.0286 300.2293 164.5766 199.2597 560525.6831 -1.0993 -1.1461 PRESSURE: 1832000 56.9232 238.199 21.4642 238.199 324.77 -120.163 21.465 -120.163 -3.74443 GPRESSURE: 1832000 103.079 190.939 6.14487 211.874 326.034 -50.1661 -31.0154 -144.081 42.1468 PRESSAVG: 1832000 -27.5131 19.235 -25.829 19.235 5.24532 -24.4823 -25.829 -24.4823 34.2423 GPRESSAVG: 1832000 -27.3684 19.6945 -25.7711 18.8352 5.33622 -24.3811 -25.6952 -24.3633 34.0253 TIMING: 1832000 CPU: 4763.25, 0.00257996/step Wall: 4763.25, 0.00257996/step, 5.85365 hours remaining, 204.515625 MB of memory in use. ENERGY: 1832000 629.2415 1894.2157 1830.9222 102.5402 -213716.2081 18388.3471 0.0000 0.0000 34759.7191 -156111.2223 300.9176 -190870.9414 -156011.2162 299.3310 125.9830 157.0866 560615.9636 3.9915 3.9977 LDB: ============= START OF LOAD BALANCING ============== 4767.28 LDB: ============== END OF LOAD BALANCING =============== 4767.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4767.28 LDB: ============= START OF LOAD BALANCING ============== 4767.54 LDB: Largest compute 5785 load 0.024210 is 20.3% of average load 0.119467 LDB: Average compute 0.001362 is 1.1% of average load 0.119467 LDB: TIME 4767.54 LOAD: AVG 0.119467 MAX 0.172949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.316 MB LDB: TIME 4767.54 LOAD: AVG 0.119467 MAX 0.172949 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.316 MB LDB: TIME 4767.54 LOAD: AVG 0.119467 MAX 0.172949 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4767.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4767.55 PRESSURE: 1833000 108.385 63.3308 38.086 63.3303 -225.405 52.4439 38.0861 52.4432 -173.031 GPRESSURE: 1833000 162.226 37.6262 45.8528 67.6435 -221.404 17.7218 95.9801 58.7872 -153.416 PRESSAVG: 1833000 46.3443 17.5198 20.0461 17.5198 -29.1219 -8.61778 20.0461 -8.61779 -13.1459 GPRESSAVG: 1833000 46.6354 17.3173 19.6359 17.9381 -29.2569 -8.24846 20.2492 -8.78635 -13.2197 TIMING: 1833000 CPU: 4765.85, 0.00260623/step Wall: 4765.85, 0.00260623/step, 5.91252 hours remaining, 205.027344 MB of memory in use. ENERGY: 1833000 658.6125 1916.4957 1803.1521 104.3594 -212603.3120 17923.7522 0.0000 0.0000 34604.8159 -155592.1243 299.5765 -190196.9402 -155503.5786 299.1789 -96.6837 -70.8649 561396.4488 1.3588 1.3862 PRESSURE: 1834000 39.5084 148.182 -70.1367 148.183 251.555 19.202 -70.1361 19.2007 141.685 GPRESSURE: 1834000 104.772 146.943 -93.1672 104.892 233.262 6.54697 -110.565 -9.8051 182.147 PRESSAVG: 1834000 5.83558 -26.3102 2.78265 -26.3102 -7.30215 16.2161 2.78267 16.2161 11.5022 GPRESSAVG: 1834000 5.63643 -26.4165 2.84154 -26.2518 -6.95839 15.6854 2.80531 16.4888 11.4569 TIMING: 1834000 CPU: 4768.43, 0.00258083/step Wall: 4768.43, 0.00258083/step, 5.85418 hours remaining, 205.027344 MB of memory in use. ENERGY: 1834000 657.0665 1895.3332 1829.6173 100.7421 -213145.5514 18443.9813 0.0000 0.0000 34535.9589 -155682.8522 298.9804 -190218.8110 -155590.2672 299.8881 144.2493 173.3936 562306.1065 3.3452 3.3783 PRESSURE: 1835000 -16.5258 52.3125 11.8818 52.3126 -143.808 -17.0279 11.8825 -17.0277 200.581 GPRESSURE: 1835000 103.576 52.2483 36.7967 33.1862 -109.316 17.4637 -6.9659 -38.6482 143.221 PRESSAVG: 1835000 17.6944 14.588 5.1543 14.588 -6.26545 -12.4415 5.15428 -12.4415 3.22975 GPRESSAVG: 1835000 18.1422 15.1362 5.30178 14.523 -6.43364 -12.102 4.50221 -12.498 3.39098 TIMING: 1835000 CPU: 4771.01, 0.00257409/step Wall: 4771.01, 0.00257409/step, 5.83819 hours remaining, 205.027344 MB of memory in use. ENERGY: 1835000 617.7198 1964.1552 1834.6379 108.1234 -212959.1254 18056.4050 0.0000 0.0000 34538.0716 -155840.0125 298.9987 -190378.0841 -155741.8243 298.8540 13.4159 45.8271 560305.3848 4.8862 5.0332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1835000 WRITING COORDINATES TO RESTART FILE AT STEP 1835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1836000 5.80342 87.0668 318.234 87.0669 211.329 -227.673 318.234 -227.672 148.812 GPRESSURE: 1836000 29.7355 143.606 284.213 113.212 214.246 -171.414 338.295 -218.252 224.179 PRESSAVG: 1836000 -8.91634 3.59591 29.8793 3.59589 6.82087 14.6794 29.8793 14.6794 25.0648 GPRESSAVG: 1836000 -9.0366 3.17345 29.5884 3.85846 6.68116 14.7727 30.5548 14.6118 25.4253 TIMING: 1836000 CPU: 4773.6, 0.00258878/step Wall: 4773.6, 0.00258878/step, 5.87079 hours remaining, 205.027344 MB of memory in use. ENERGY: 1836000 601.8062 1868.9251 1851.0158 112.2985 -213356.6144 18402.7321 0.0000 0.0000 34502.6099 -156017.2269 298.6917 -190519.8368 -155927.1335 299.1490 121.9816 156.0535 561284.5043 7.6565 7.6899 LDB: ============= START OF LOAD BALANCING ============== 4777.62 LDB: ============== END OF LOAD BALANCING =============== 4777.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4777.62 LDB: ============= START OF LOAD BALANCING ============== 4777.88 LDB: Largest compute 5785 load 0.024043 is 20.1% of average load 0.119525 LDB: Average compute 0.001365 is 1.1% of average load 0.119525 LDB: TIME 4777.89 LOAD: AVG 0.119525 MAX 0.170343 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.383 MB LDB: TIME 4777.89 LOAD: AVG 0.119525 MAX 0.170343 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: TIME 4777.89 LOAD: AVG 0.119525 MAX 0.170343 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4777.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4777.89 PRESSURE: 1837000 96.3948 170.95 45.0137 170.951 65.9751 -10.6297 45.0136 -10.6312 -39.0383 GPRESSURE: 1837000 122.332 215.944 39.8481 125.304 111.718 -103.726 93.9475 26.6897 -26.4892 PRESSAVG: 1837000 16.7746 11.643 21.7142 11.643 4.54595 10.8565 21.7142 10.8564 -5.6879 GPRESSAVG: 1837000 16.7994 11.6353 21.8688 11.5161 4.36491 10.7746 21.357 10.8848 -5.63665 TIMING: 1837000 CPU: 4776.19, 0.00259353/step Wall: 4776.19, 0.00259353/step, 5.88084 hours remaining, 205.027344 MB of memory in use. ENERGY: 1837000 595.0502 1892.8583 1871.7273 97.1290 -213110.3825 18319.8921 0.0000 0.0000 34439.7660 -155893.9595 298.1477 -190333.7255 -155795.9187 298.8925 41.1105 69.1870 562510.1319 5.2109 5.1759 PRESSURE: 1838000 -45.4787 80.4991 79.3462 80.4977 -29.5742 -46.6236 79.3453 -46.6221 1.48474 GPRESSURE: 1838000 -2.73517 59.2206 126.235 -1.30982 37.6423 2.15609 78.8413 -48.5735 0.443186 PRESSAVG: 1838000 9.26305 -10.341 -7.33558 -10.3409 -6.07845 -11.4464 -7.33561 -11.4464 -5.87876 GPRESSAVG: 1838000 9.20331 -10.1907 -6.91744 -10.5188 -6.0083 -11.7227 -7.2779 -11.0695 -6.02059 TIMING: 1838000 CPU: 4778.78, 0.00258904/step Wall: 4778.78, 0.00258904/step, 5.86992 hours remaining, 205.230469 MB of memory in use. ENERGY: 1838000 690.9561 1896.1611 1870.8155 111.2895 -213084.9887 18309.7330 0.0000 0.0000 34297.6137 -155908.4198 296.9171 -190206.0335 -155817.7738 298.3741 -24.5227 11.7834 562608.5645 -0.8981 -0.9419 PRESSURE: 1839000 19.5517 57.3321 9.61428 57.3317 79.5818 -80.6535 9.61536 -80.6537 -45.3095 GPRESSURE: 1839000 32.4722 36.0276 -38.7678 49.5149 111.927 -24.1024 53.0727 -66.0072 2.70603 PRESSAVG: 1839000 27.2721 -30.1055 12.6016 -30.1054 1.70915 -18.3177 12.6017 -18.3177 -24.4935 GPRESSAVG: 1839000 27.0137 -30.2797 12.1463 -29.9409 1.67764 -18.0275 12.6059 -18.5615 -24.142 TIMING: 1839000 CPU: 4781.35, 0.00257007/step Wall: 4781.35, 0.00257007/step, 5.8262 hours remaining, 205.230469 MB of memory in use. ENERGY: 1839000 668.5098 1890.8384 1833.5647 110.4397 -212946.6519 18277.1278 0.0000 0.0000 34474.5233 -155691.6482 298.4486 -190166.1714 -155600.2601 299.7950 17.9413 49.0351 561959.7622 1.4959 1.5164 PRESSURE: 1840000 -91.4785 -96.1574 -11.6976 -96.1564 52.7931 -31.2158 -11.6981 -31.217 -37.2173 GPRESSURE: 1840000 -58.9849 -48.3801 6.91738 -76.8404 55.5878 -59.6008 56.5479 25.3084 28.2985 PRESSAVG: 1840000 11.5765 1.27166 7.87894 1.27166 -13.9232 2.66431 7.8789 2.66431 14.7978 GPRESSAVG: 1840000 11.9285 0.900111 7.95304 1.34304 -13.9086 2.64258 7.92408 2.69102 14.3716 TIMING: 1840000 CPU: 4783.92, 0.00256872/step Wall: 4783.92, 0.00256872/step, 5.82243 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840000 642.3301 1833.7954 1841.7096 115.4099 -212649.0239 18056.2911 0.0000 0.0000 34544.7440 -155614.7436 299.0565 -190159.4876 -155512.8701 299.2744 -25.3009 8.3005 561318.3489 4.1504 4.1305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1840000 WRITING COORDINATES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4788.04 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4788.04 LDB: =============== DONE WITH MIGRATION ================ 4788.04 LDB: ============= START OF LOAD BALANCING ============== 4788.3 LDB: Largest compute 5785 load 0.024628 is 20.6% of average load 0.119425 LDB: Average compute 0.001361 is 1.1% of average load 0.119425 LDB: TIME 4788.31 LOAD: AVG 0.119425 MAX 0.173622 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 4788.31 LOAD: AVG 0.119425 MAX 0.173622 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.262 MB LDB: TIME 4788.31 LOAD: AVG 0.119425 MAX 0.173622 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4788.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4788.31 PRESSURE: 1841000 -34.5984 -219.393 -80.0339 -219.394 10.3622 161.204 -80.0353 161.205 -104.624 GPRESSURE: 1841000 17.2045 -106.792 -83.539 -154.75 22.8904 87.6593 -111.111 174.279 -68.8619 PRESSAVG: 1841000 0.172991 3.86514 1.37038 3.86517 -16.3965 26.9415 1.37039 26.9415 14.8247 GPRESSAVG: 1841000 0.00804411 4.09982 1.28416 3.99556 -16.3337 26.9235 1.80238 26.9838 14.7896 TIMING: 1841000 CPU: 4786.61, 0.00268906/step Wall: 4786.61, 0.00268906/step, 6.09445 hours remaining, 204.054688 MB of memory in use. ENERGY: 1841000 648.0420 1918.2273 1831.2310 111.7681 -212677.8539 17937.0162 0.0000 0.0000 34489.1755 -155742.3938 298.5754 -190231.5693 -155652.2508 299.4915 -42.9534 -9.5890 560162.6736 -0.4663 -0.5120 PRESSURE: 1842000 -89.9384 -205.366 -17.5568 -205.368 114.602 149.131 -17.5575 149.131 7.17002 GPRESSURE: 1842000 -40.1689 -241.628 -11.5463 -187.305 157.388 173.236 19.3234 155.95 14.8723 PRESSAVG: 1842000 3.2878 -0.258041 -13.1923 -0.258072 -26.4342 12.8489 -13.1923 12.8489 30.3725 GPRESSAVG: 1842000 3.37642 -0.361297 -13.0257 -0.230054 -26.6312 13.1595 -13.5542 12.9077 30.5397 TIMING: 1842000 CPU: 4789.18, 0.00256983/step Wall: 4789.18, 0.00256983/step, 5.82352 hours remaining, 204.257812 MB of memory in use. ENERGY: 1842000 628.8387 1882.4335 1824.7535 110.1920 -212408.5065 17932.8597 0.0000 0.0000 34494.0982 -155535.3310 298.6181 -190029.4292 -155436.7036 300.0406 10.6111 44.0303 562040.3796 2.4087 2.4283 PRESSURE: 1843000 -82.5246 4.15905 34.5654 4.15785 -95.4905 139.21 34.5653 139.209 -249.536 GPRESSURE: 1843000 -41.1832 59.638 -57.7241 9.61396 -61.9479 234.3 49.5346 130.389 -221.764 PRESSAVG: 1843000 34.0867 14.4687 -22.8319 14.4687 -14.5794 1.75231 -22.8319 1.75232 -11.3061 GPRESSAVG: 1843000 34.0351 14.1908 -23.6976 14.4508 -14.4839 1.84546 -22.5964 1.12349 -11.342 TIMING: 1843000 CPU: 4791.75, 0.00257027/step Wall: 4791.75, 0.00257027/step, 5.82379 hours remaining, 204.257812 MB of memory in use. ENERGY: 1843000 651.5365 1905.3399 1800.9439 95.0070 -212904.8165 18049.1625 0.0000 0.0000 34509.9505 -155892.8763 298.7553 -190402.8267 -155802.0119 298.7299 -142.5170 -108.2984 561979.8526 2.7337 2.7364 PRESSURE: 1844000 -66.912 5.14696 -43.63 5.14648 -279.836 -58.03 -43.6305 -58.0297 -60.472 GPRESSURE: 1844000 -91.7749 -9.23793 -62.9398 63.3731 -208.318 -119.023 -49.9474 -0.253523 -12.1554 PRESSAVG: 1844000 -38.1836 17.8291 14.3871 17.8291 21.9506 37.9058 14.3871 37.9057 5.30022 GPRESSAVG: 1844000 -38.1719 18.1833 14.9487 17.9143 21.9109 38.0584 13.9574 37.8658 5.23612 TIMING: 1844000 CPU: 4794.34, 0.00259231/step Wall: 4794.34, 0.00259231/step, 5.87302 hours remaining, 204.257812 MB of memory in use. ENERGY: 1844000 666.6678 1874.9202 1823.8819 106.4251 -212635.0176 17841.9588 0.0000 0.0000 34599.1216 -155722.0421 299.5273 -190321.1637 -155629.1584 299.4609 -135.7401 -104.0826 561484.0946 -3.6443 -3.6749 LDB: ============= START OF LOAD BALANCING ============== 4798.36 LDB: ============== END OF LOAD BALANCING =============== 4798.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4798.36 LDB: ============= START OF LOAD BALANCING ============== 4798.62 LDB: Largest compute 5796 load 0.022156 is 18.5% of average load 0.119514 LDB: Average compute 0.001357 is 1.1% of average load 0.119514 LDB: TIME 4798.63 LOAD: AVG 0.119514 MAX 0.173743 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.109 MB LDB: TIME 4798.63 LOAD: AVG 0.119514 MAX 0.173743 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.18 MB LDB: TIME 4798.63 LOAD: AVG 0.119514 MAX 0.173743 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4798.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4798.63 PRESSURE: 1845000 129.709 52.1469 92.6637 52.1475 182.767 0.0501294 92.6635 0.0502594 -189.654 GPRESSURE: 1845000 182.733 16.9848 73.9499 -28.1984 197.349 -13.8138 144.592 -8.75966 -160.158 PRESSAVG: 1845000 7.28899 18.9368 -9.49441 18.9368 -31.5419 19.1114 -9.4944 19.1114 6.98855 GPRESSAVG: 1845000 7.30929 18.8518 -9.38311 18.6195 -31.7464 18.4268 -9.37789 19.5595 7.0235 TIMING: 1845000 CPU: 4796.93, 0.00259375/step Wall: 4796.93, 0.00259375/step, 5.87556 hours remaining, 204.824219 MB of memory in use. ENERGY: 1845000 626.8679 1888.8723 1814.3659 133.0887 -212890.0620 18236.3933 0.0000 0.0000 34670.2144 -155520.2594 300.1427 -190190.4739 -155430.4091 299.5000 40.9408 73.3080 562369.4342 -5.7548 -5.8045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1845000 WRITING COORDINATES TO RESTART FILE AT STEP 1845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1846000 -49.5542 -0.880651 35.7436 -0.881244 -82.5228 63.8225 35.7446 63.8244 -87.8527 GPRESSURE: 1846000 34.1794 -14.9013 84.843 82.815 -84.343 42.001 54.6048 122.968 -62.066 PRESSAVG: 1846000 19.5177 -9.2382 3.42842 -9.23819 19.0437 -49.4667 3.42843 -49.4668 -35.2621 GPRESSAVG: 1846000 19.6432 -9.00279 3.55192 -8.75814 18.8927 -49.1859 3.61942 -49.6992 -35.3777 TIMING: 1846000 CPU: 4799.52, 0.00258915/step Wall: 4799.52, 0.00258915/step, 5.86442 hours remaining, 204.882812 MB of memory in use. ENERGY: 1846000 627.7369 1872.2518 1858.4974 109.3747 -212769.5062 18085.3006 0.0000 0.0000 34498.7314 -155717.6134 298.6582 -190216.3448 -155624.2791 298.9300 -73.3099 -37.4099 562626.8698 1.0998 1.0527 PRESSURE: 1847000 -312.769 -3.91747 36.2644 -3.91732 46.9836 121.289 36.2646 121.29 -64.5633 GPRESSURE: 1847000 -234.201 -1.56936 -54.1774 10.7491 69.3032 127.235 126.484 89.1122 -68.8069 PRESSAVG: 1847000 1.15222 4.15863 29.8103 4.15864 4.79001 -1.05303 29.8103 -1.05301 -12.3361 GPRESSAVG: 1847000 1.2284 3.98542 29.6651 4.29646 5.05117 -0.947721 30.0995 -1.07194 -12.6536 TIMING: 1847000 CPU: 4802.09, 0.00257129/step Wall: 4802.09, 0.00257129/step, 5.82325 hours remaining, 204.882812 MB of memory in use. ENERGY: 1847000 614.7121 1894.8924 1843.7071 95.2467 -212151.5798 17678.6761 0.0000 0.0000 34523.9287 -155500.4167 298.8763 -190024.3454 -155408.3644 299.6784 -110.1162 -77.9015 560287.7583 -2.1313 -2.1247 PRESSURE: 1848000 98.2792 91.1481 72.4969 91.1487 72.7861 80.798 72.498 80.7985 65.5151 GPRESSURE: 1848000 191.419 53.4083 42.7686 138.83 16.1865 143.862 80.9842 90.4134 131.745 PRESSAVG: 1848000 20.6867 10.4719 -7.55713 10.4719 -1.38109 15.5698 -7.55713 15.5698 -18.1992 GPRESSAVG: 1848000 20.36 10.3449 -7.81753 10.4984 -1.25977 15.0899 -7.63219 15.8063 -17.8009 TIMING: 1848000 CPU: 4804.68, 0.00258336/step Wall: 4804.68, 0.00258336/step, 5.84987 hours remaining, 204.882812 MB of memory in use. ENERGY: 1848000 617.1252 1883.7761 1849.5775 101.1096 -213145.5746 18283.3321 0.0000 0.0000 34508.3534 -155902.3008 298.7415 -190410.6542 -155810.6975 299.4596 78.8602 113.1168 561290.1794 0.3688 0.4331 LDB: ============= START OF LOAD BALANCING ============== 4808.7 LDB: ============== END OF LOAD BALANCING =============== 4808.7 LDB: =============== DONE WITH MIGRATION ================ 4808.7 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4808.96 LDB: Largest compute 5785 load 0.024121 is 20.2% of average load 0.119452 LDB: Average compute 0.001367 is 1.1% of average load 0.119452 LDB: TIME 4808.96 LOAD: AVG 0.119452 MAX 0.170252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.086 MB LDB: TIME 4808.96 LOAD: AVG 0.119452 MAX 0.170252 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.164 MB LDB: TIME 4808.96 LOAD: AVG 0.119452 MAX 0.170252 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.164 MB LDB: ============== END OF LOAD BALANCING =============== 4808.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4808.97 PRESSURE: 1849000 -40.6106 14.777 -106.814 14.7778 164.735 44.5073 -106.814 44.5066 154.869 GPRESSURE: 1849000 -9.66689 -57.9763 49.5787 70.5831 157.472 145.203 -79.099 -8.44 240.177 PRESSAVG: 1849000 -39.862 -15.852 8.26676 -15.852 12.2272 2.8004 8.26679 2.80042 20.4597 GPRESSAVG: 1849000 -39.319 -16.1505 8.74065 -15.8346 11.9999 3.29184 7.59522 2.81011 20.3373 TIMING: 1849000 CPU: 4807.27, 0.00259157/step Wall: 4807.27, 0.00259157/step, 5.86775 hours remaining, 205.339844 MB of memory in use. ENERGY: 1849000 633.1856 1869.3269 1861.3813 114.6633 -213015.8717 18364.1405 0.0000 0.0000 34569.5168 -155603.6572 299.2710 -190173.1741 -155508.5614 299.0048 92.9976 129.3275 561800.2260 -2.3917 -2.3273 PRESSURE: 1850000 -229.416 80.9692 -36.7092 80.9694 41.9755 135.769 -36.707 135.768 -293.188 GPRESSURE: 1850000 -260.671 132.626 -5.02232 19.0994 99.73 39.6457 -1.27366 111.042 -231.567 PRESSAVG: 1850000 -17.4341 -3.50764 3.1735 -3.50763 28.7357 9.24917 3.17352 9.24909 -16.9959 GPRESSAVG: 1850000 -17.8441 -3.09424 2.92983 -3.88179 29.0537 8.75447 3.47353 9.65861 -17.0624 TIMING: 1850000 CPU: 4809.84, 0.00257101/step Wall: 4809.84, 0.00257101/step, 5.82048 hours remaining, 205.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850000 625.8526 1866.1915 1800.7050 105.7007 -212390.0086 17841.4457 0.0000 0.0000 34661.0604 -155489.0526 300.0635 -190150.1131 -155397.3795 299.5801 -160.2095 -130.8359 563002.8680 -1.8981 -1.9510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1850000 WRITING COORDINATES TO RESTART FILE AT STEP 1850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1851000 -89.829 83.3187 117.56 83.3186 -27.008 19.4998 117.56 19.5 269.516 GPRESSURE: 1851000 -104.199 16.1489 72.1816 63.8676 13.2492 54.9275 133.072 -53.3818 338.728 PRESSAVG: 1851000 -3.27823 -6.7373 -1.14144 -6.7373 -4.82371 10.5361 -1.14141 10.536 25.0844 GPRESSAVG: 1851000 -3.06786 -6.83528 -1.2081 -6.54427 -5.0477 10.9933 -1.22366 9.84194 25.2989 TIMING: 1851000 CPU: 4813.89, 0.00405069/step Wall: 4813.89, 0.00405069/step, 9.1692 hours remaining, 205.800781 MB of memory in use. ENERGY: 1851000 648.4952 1866.4483 1833.7835 111.5871 -212772.0782 18168.3823 0.0000 0.0000 34593.4172 -155549.9648 299.4779 -190143.3819 -155452.8885 299.7360 50.8930 82.5925 562118.0217 5.6608 5.7278 PRESSURE: 1852000 -189.912 112.883 183.496 112.885 175.566 -78.9974 183.496 -78.9972 -22.6363 GPRESSURE: 1852000 -123.72 132.483 202.007 68.7758 162.986 -55.1081 150.696 -149.05 11.763 PRESSAVG: 1852000 22.5881 -2.59115 37.5463 -2.59112 8.66881 -41.0724 37.5463 -41.0723 -19.4679 GPRESSAVG: 1852000 22.9833 -2.44472 37.7625 -2.64811 8.66755 -41.5727 37.4199 -40.8383 -19.7671 TIMING: 1852000 CPU: 4816.47, 0.00257937/step Wall: 4816.47, 0.00257937/step, 5.83798 hours remaining, 205.800781 MB of memory in use. ENERGY: 1852000 683.4535 1886.6385 1825.4677 110.5718 -212513.3745 18110.2996 0.0000 0.0000 34613.8426 -155283.1008 299.6547 -189896.9434 -155180.2247 300.0658 -12.3274 17.0097 563573.6028 3.9297 3.9613 LDB: ============= START OF LOAD BALANCING ============== 4820.49 LDB: ============== END OF LOAD BALANCING =============== 4820.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4820.49 LDB: ============= START OF LOAD BALANCING ============== 4820.75 LDB: Largest compute 5785 load 0.023912 is 20.0% of average load 0.119458 LDB: Average compute 0.001360 is 1.1% of average load 0.119458 LDB: TIME 4820.76 LOAD: AVG 0.119458 MAX 0.169019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.895 MB LDB: TIME 4820.76 LOAD: AVG 0.119458 MAX 0.169019 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.969 MB LDB: TIME 4820.76 LOAD: AVG 0.119458 MAX 0.169019 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.969 MB LDB: ============== END OF LOAD BALANCING =============== 4820.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4820.76 PRESSURE: 1853000 188.778 -10.8631 -49.427 -10.8632 55.8889 78.1292 -49.428 78.1297 -111.294 GPRESSURE: 1853000 147.511 -15.135 -25.0501 -11.2154 128.83 56.1872 -21.5091 56.7553 -58.6831 PRESSAVG: 1853000 11.1994 -21.5146 19.6368 -21.5146 17.4063 12.0083 19.6368 12.0082 -20.1214 GPRESSAVG: 1853000 10.9095 -21.7999 19.3759 -21.2212 17.4404 12.3208 19.5791 12.3926 -19.9318 TIMING: 1853000 CPU: 4819.06, 0.00259266/step Wall: 4819.06, 0.00259266/step, 5.86733 hours remaining, 204.882812 MB of memory in use. ENERGY: 1853000 694.9268 1854.2033 1833.8839 98.8843 -212645.9183 18154.9077 0.0000 0.0000 34845.7490 -155163.3633 301.6623 -190009.1123 -155069.5162 300.7659 44.4573 72.5527 562701.4266 2.8281 2.8060 PRESSURE: 1854000 -67.6015 127.343 20.3471 127.344 -15.0844 79.811 20.3479 79.8122 195.009 GPRESSURE: 1854000 -0.251917 80.3239 4.64157 125.028 52.8885 78.1737 -19.2676 133.345 163.686 PRESSAVG: 1854000 -25.8802 8.40938 -12.6654 8.40935 33.054 -17.7381 -12.6655 -17.7381 -5.11502 GPRESSAVG: 1854000 -25.8137 8.47905 -12.9569 8.14831 32.9615 -18.0817 -12.2062 -18.215 -5.16921 TIMING: 1854000 CPU: 4821.64, 0.00257871/step Wall: 4821.64, 0.00257871/step, 5.83504 hours remaining, 204.953125 MB of memory in use. ENERGY: 1854000 629.9208 1907.4263 1812.3515 106.7865 -212490.6176 18019.3949 0.0000 0.0000 34538.8744 -155475.8633 299.0057 -190014.7377 -155381.2086 300.4829 37.4410 72.1076 561255.4482 0.6863 0.6595 PRESSURE: 1855000 -73.6876 -89.7359 -3.68148 -89.7358 -45.0095 -178.808 -3.68136 -178.807 -348.426 GPRESSURE: 1855000 -71.3919 -127.135 34.6872 -103.095 -5.65599 -207.504 48.3799 -179.719 -292.411 PRESSAVG: 1855000 -0.805435 21.7079 15.6066 21.7079 6.72456 2.14371 15.6066 2.14373 -18.2595 GPRESSAVG: 1855000 -0.803905 21.6421 15.7841 21.7167 6.66252 2.327 15.5076 2.21451 -18.4216 TIMING: 1855000 CPU: 4824.22, 0.00257885/step Wall: 4824.22, 0.00257885/step, 5.83465 hours remaining, 204.953125 MB of memory in use. ENERGY: 1855000 632.3633 1878.7424 1845.5770 99.5012 -212462.4646 17882.6218 0.0000 0.0000 34776.9367 -155346.7222 301.0666 -190123.6589 -155248.7901 300.1192 -155.7078 -123.1530 563259.4464 -4.1134 -4.1877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1855000 WRITING COORDINATES TO RESTART FILE AT STEP 1855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1856000 -22.9831 192.68 -58.333 192.679 291.827 75.6298 -58.3327 75.6279 -155.292 GPRESSURE: 1856000 58.8652 205.596 -39.1288 177.566 261.255 99.8468 -47.7275 73.9221 -99.8429 PRESSAVG: 1856000 -13.2565 24.1434 -26.8246 24.1434 9.66857 -19.5008 -26.8246 -19.5008 9.18659 GPRESSAVG: 1856000 -12.9785 24.2226 -27.1702 24.0988 9.41995 -19.2013 -26.6587 -19.693 9.03066 TIMING: 1856000 CPU: 4826.89, 0.00267065/step Wall: 4826.89, 0.00267065/step, 6.0416 hours remaining, 204.953125 MB of memory in use. ENERGY: 1856000 621.9714 1845.2745 1824.4055 107.8388 -212966.3480 18214.6990 0.0000 0.0000 34680.7439 -155671.4149 300.2339 -190352.1589 -155576.0007 299.7477 37.8505 73.4256 560918.2079 1.8662 1.8240 LDB: ============= START OF LOAD BALANCING ============== 4830.92 LDB: ============== END OF LOAD BALANCING =============== 4830.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4830.92 LDB: ============= START OF LOAD BALANCING ============== 4831.18 LDB: Largest compute 5785 load 0.023540 is 19.7% of average load 0.119460 LDB: Average compute 0.001356 is 1.1% of average load 0.119460 LDB: TIME 4831.18 LOAD: AVG 0.11946 MAX 0.172049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 202.82 MB LDB: TIME 4831.18 LOAD: AVG 0.11946 MAX 0.172049 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.824 MB LDB: TIME 4831.18 LOAD: AVG 0.11946 MAX 0.172049 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.824 MB LDB: ============== END OF LOAD BALANCING =============== 4831.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4831.19 PRESSURE: 1857000 3.5508 -137.273 153.565 -137.273 -231.75 19.4412 153.566 19.4407 -170.178 GPRESSURE: 1857000 14.8765 -157.483 89.692 -86.9644 -148.609 73.4776 149.634 7.72871 -153.077 PRESSAVG: 1857000 -25.9955 5.34213 11.4951 5.34213 22.0473 6.55005 11.4951 6.55001 -17.7025 GPRESSAVG: 1857000 -26.1886 5.52149 11.1756 5.20999 21.8366 6.59077 11.5597 6.77976 -17.3185 TIMING: 1857000 CPU: 4829.49, 0.00259524/step Wall: 4829.49, 0.00259524/step, 5.87028 hours remaining, 204.996094 MB of memory in use. ENERGY: 1857000 614.4557 1815.4301 1846.4732 106.2739 -212762.3012 17846.5937 0.0000 0.0000 34642.9687 -155890.1060 299.9068 -190533.0746 -155799.4660 298.9672 -132.7925 -95.6029 562736.7858 -7.2169 -7.2235 PRESSURE: 1858000 84.8769 38.7702 -67.2676 38.769 -27.2379 139.919 -67.2678 139.92 -171.221 GPRESSURE: 1858000 160.372 26.3297 -86.1111 16.8786 -33.8191 172.977 -54.6605 53.8025 -133.06 PRESSAVG: 1858000 14.7738 -18.9899 6.18642 -18.9899 -16.3952 13.948 6.1864 13.948 10.9877 GPRESSAVG: 1858000 14.9057 -19.0134 6.90367 -18.7687 -16.3451 13.8453 5.77716 13.8889 10.8494 TIMING: 1858000 CPU: 4832.05, 0.00256929/step Wall: 4832.05, 0.00256929/step, 5.81088 hours remaining, 205.210938 MB of memory in use. ENERGY: 1858000 634.6757 1874.1658 1852.8104 107.1465 -213125.6558 18138.4706 0.0000 0.0000 34603.4943 -155914.8926 299.5651 -190518.3869 -155820.6184 298.0240 -37.8607 -2.1690 563206.4187 3.1221 3.1367 PRESSURE: 1859000 137.129 143.872 9.65653 143.872 91.9316 -16.5632 9.65633 -16.5635 -75.8854 GPRESSURE: 1859000 191.419 148.23 70.0839 137.079 167.341 16.3587 -14.7169 -69.8888 -99.544 PRESSAVG: 1859000 22.9316 -12.2273 -5.05126 -12.2274 5.22067 -2.58671 -5.05126 -2.58672 -20.9682 GPRESSAVG: 1859000 22.6952 -12.3666 -5.63869 -12.3445 5.29048 -2.33969 -4.65284 -2.72847 -20.7586 TIMING: 1859000 CPU: 4834.64, 0.00258329/step Wall: 4834.64, 0.00258329/step, 5.84183 hours remaining, 205.210938 MB of memory in use. ENERGY: 1859000 628.6431 1887.7791 1847.7578 106.2657 -212795.4730 18116.5973 0.0000 0.0000 34417.3333 -155791.0969 297.9535 -190208.4301 -155698.4559 298.7900 51.0584 86.4055 561875.3486 2.3947 2.4091 PRESSURE: 1860000 -63.7507 191.008 -6.62433 191.008 -86.9521 -60.7786 -6.62457 -60.7789 -81.5832 GPRESSURE: 1860000 -21.0513 143.631 -71.1008 210.664 -40.3384 -44.0917 -10.9138 -116.843 -80.3405 PRESSAVG: 1860000 -19.2201 -1.73764 -1.77051 -1.73762 7.14811 -13.4473 -1.77051 -13.4473 -0.862778 GPRESSAVG: 1860000 -19.0137 -1.56729 -1.33477 -2.05862 7.20593 -13.816 -1.82533 -12.8375 -1.1957 TIMING: 1860000 CPU: 4837.21, 0.00257583/step Wall: 4837.21, 0.00257583/step, 5.82425 hours remaining, 205.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860000 649.4260 1832.4575 1861.6175 110.6080 -213099.9951 18036.6355 0.0000 0.0000 34768.0349 -155841.2156 300.9895 -190609.2506 -155749.2274 299.1685 -77.4286 -47.2434 561533.0648 -4.3116 -4.3345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1860000 WRITING COORDINATES TO RESTART FILE AT STEP 1860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4841.25 LDB: ============== END OF LOAD BALANCING =============== 4841.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4841.25 LDB: ============= START OF LOAD BALANCING ============== 4841.51 LDB: Largest compute 5797 load 0.023869 is 20.0% of average load 0.119521 LDB: Average compute 0.001364 is 1.1% of average load 0.119521 LDB: TIME 4841.51 LOAD: AVG 0.119521 MAX 0.16976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.395 MB LDB: TIME 4841.51 LOAD: AVG 0.119521 MAX 0.16976 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.395 MB LDB: TIME 4841.51 LOAD: AVG 0.119521 MAX 0.16976 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.395 MB LDB: ============== END OF LOAD BALANCING =============== 4841.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4841.52 PRESSURE: 1861000 61.0852 10.7238 -3.5527 10.7238 -11.3183 -2.26391 -3.55255 -2.26287 -68.7356 GPRESSURE: 1861000 116.439 -2.84189 -27.6589 -21.453 29.7025 85.7581 23.3215 -27.149 -71.7268 PRESSAVG: 1861000 8.28498 -26.2452 12.0836 -26.2452 -20.0909 7.89127 12.0835 7.89128 -9.24298 GPRESSAVG: 1861000 8.11268 -26.0826 12.1091 -25.7048 -20.0852 8.12038 11.8904 7.53666 -8.87418 TIMING: 1861000 CPU: 4839.81, 0.00259439/step Wall: 4839.81, 0.00259439/step, 5.86549 hours remaining, 204.625000 MB of memory in use. ENERGY: 1861000 653.9473 1819.4817 1837.4696 101.9825 -212974.2937 18125.2677 0.0000 0.0000 34589.9441 -155846.2008 299.4478 -190436.1449 -155745.0501 299.3372 -6.3229 24.8048 561151.8651 -7.0163 -6.9489 PRESSURE: 1862000 337.595 -35.0886 -74.5686 -35.0889 0.0968589 -141.705 -74.5687 -141.702 1.8346 GPRESSURE: 1862000 376.644 35.1981 -91.0233 -36.1662 49.9153 -151.12 -42.8213 -161.743 13.673 PRESSAVG: 1862000 12.9637 5.88942 8.7927 5.88944 -7.78075 12.4215 8.7927 12.4215 -13.2113 GPRESSAVG: 1862000 13.1793 6.32216 8.90984 5.55914 -7.96677 11.9082 8.91824 13.0241 -13.2306 TIMING: 1862000 CPU: 4842.4, 0.00259384/step Wall: 4842.4, 0.00259384/step, 5.86351 hours remaining, 204.625000 MB of memory in use. ENERGY: 1862000 657.6607 1865.4545 1848.2407 111.3670 -213055.2916 18300.4195 0.0000 0.0000 34637.8912 -155634.2580 299.8629 -190272.1493 -155550.8590 299.5539 113.1756 146.7440 560999.7790 -2.6761 -2.6727 PRESSURE: 1863000 57.3107 -129.821 -173.014 -129.82 124.405 -104.086 -173.014 -104.086 -125.523 GPRESSURE: 1863000 95.5154 -72.0447 -185.417 -40.4922 170 -89.7839 -74.5622 -84.2403 -112.968 PRESSAVG: 1863000 48.3254 -15.0438 23.7957 -15.0438 -39.483 9.89956 23.7957 9.89955 -19.07 GPRESSAVG: 1863000 48.2674 -15.6249 23.9441 -14.7929 -39.375 10.0718 24.0373 9.73256 -19.259 TIMING: 1863000 CPU: 4844.98, 0.00257964/step Wall: 4844.98, 0.00257964/step, 5.83071 hours remaining, 204.625000 MB of memory in use. ENERGY: 1863000 638.7088 1958.8075 1832.0874 107.8317 -212197.1238 17891.0871 0.0000 0.0000 34463.8202 -155304.7811 298.3559 -189768.6013 -155214.0752 300.1005 18.7310 50.8491 561521.5999 -3.4092 -3.4555 PRESSURE: 1864000 51.9438 192.851 210.028 192.851 -119.851 -3.32235 210.026 -3.32302 -80.4755 GPRESSURE: 1864000 93.3524 177.651 166.47 246.828 -120.269 14.9638 164.719 -82.1513 -17.6782 PRESSAVG: 1864000 17.6402 -3.29084 -21.0543 -3.29085 18.9566 28.704 -21.0543 28.704 -21.6496 GPRESSAVG: 1864000 17.4551 -2.92767 -21.5219 -3.46073 18.7177 29.205 -21.251 28.3664 -21.4577 TIMING: 1864000 CPU: 4847.55, 0.00256528/step Wall: 4847.55, 0.00256528/step, 5.79753 hours remaining, 204.625000 MB of memory in use. ENERGY: 1864000 644.6208 1818.9483 1859.8711 99.8350 -212610.4597 18005.6482 0.0000 0.0000 34610.8096 -155570.7266 299.6284 -190181.5362 -155465.9517 300.3316 -49.4607 -14.8648 561766.3496 4.9824 4.9050 LDB: ============= START OF LOAD BALANCING ============== 4851.57 LDB: ============== END OF LOAD BALANCING =============== 4851.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4851.57 LDB: ============= START OF LOAD BALANCING ============== 4851.83 LDB: Largest compute 5785 load 0.024461 is 20.5% of average load 0.119500 LDB: Average compute 0.001367 is 1.1% of average load 0.119500 LDB: TIME 4851.83 LOAD: AVG 0.1195 MAX 0.172691 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.625 MB LDB: TIME 4851.83 LOAD: AVG 0.1195 MAX 0.172691 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: TIME 4851.83 LOAD: AVG 0.1195 MAX 0.172691 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: ============== END OF LOAD BALANCING =============== 4851.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4851.84 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1865000 WRITING COORDINATES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1865000 43.3762 -63.0234 -67.3402 -63.023 -39.7005 119.802 -67.3391 119.801 66.8142 GPRESSURE: 1865000 99.3637 -41.1167 -165.718 -26.1998 -25.963 66.3111 45.3511 105.234 88.8301 PRESSAVG: 1865000 55.2961 -30.3263 -31.4375 -30.3263 -21.0265 -17.5691 -31.4374 -17.5691 -32.7065 GPRESSAVG: 1865000 55.3616 -30.4941 -31.3038 -30.544 -20.7736 -17.656 -31.2779 -17.4147 -33.1499 TIMING: 1865000 CPU: 4850.15, 0.00260049/step Wall: 4850.15, 0.00260049/step, 5.87637 hours remaining, 204.113281 MB of memory in use. ENERGY: 1865000 641.6169 1888.7791 1820.7775 120.4695 -213488.3232 18505.9869 0.0000 0.0000 34686.4811 -155824.2122 300.2835 -190510.6933 -155731.7754 299.4502 23.4966 54.0769 560380.4616 0.5210 0.4793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1865000 WRITING VELOCITIES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1866000 169.498 6.91692 -162.754 6.91769 282.855 -130.563 -162.753 -130.562 -83.5595 GPRESSURE: 1866000 185.119 7.40454 -187.023 42.2551 288.615 -101.155 -192.827 -120.408 -0.78441 PRESSAVG: 1866000 -15.8509 -19.919 15.7839 -19.919 0.303657 11.7292 15.7839 11.7292 15.1044 GPRESSAVG: 1866000 -15.9347 -19.9209 16.1141 -19.5936 -0.00712064 11.7148 15.6541 12.1984 15.5984 TIMING: 1866000 CPU: 4852.72, 0.00257716/step Wall: 4852.72, 0.00257716/step, 5.82296 hours remaining, 204.113281 MB of memory in use. ENERGY: 1866000 603.5220 1866.4550 1830.3198 107.7302 -213204.1839 18292.8948 0.0000 0.0000 34640.6559 -155862.6062 299.8868 -190503.2621 -155767.2766 298.9132 122.9312 157.6498 560255.8947 -0.1476 -0.1145 PRESSURE: 1867000 -217.568 198.244 93.8 198.244 61.6132 -119.22 93.8 -119.22 25.5394 GPRESSURE: 1867000 -160.885 136.023 1.431 294.709 48.3555 -35.2463 92.8329 -126.914 82.3741 PRESSAVG: 1867000 21.0458 4.76451 -29.4783 4.7645 -2.6271 -2.22557 -29.4783 -2.22552 -6.31591 GPRESSAVG: 1867000 21.2921 4.07483 -29.8618 5.47396 -2.73548 -2.15836 -29.646 -2.26338 -6.33966 TIMING: 1867000 CPU: 4855.3, 0.00257487/step Wall: 4855.3, 0.00257487/step, 5.81706 hours remaining, 204.113281 MB of memory in use. ENERGY: 1867000 641.3622 1847.4781 1830.9515 114.5715 -213079.7131 18234.5267 0.0000 0.0000 34597.2829 -155813.5402 299.5113 -190410.8231 -155727.3625 298.9952 -43.4717 -10.0516 562541.9840 4.0343 4.0723 PRESSURE: 1868000 15.2215 -24.6159 87.3514 -24.6163 54.9354 -36.3374 87.3497 -36.3386 149.408 GPRESSURE: 1868000 33.9463 45.824 148.742 -68.911 99.1089 -66.565 7.43739 11.359 182.248 PRESSAVG: 1868000 -5.49808 -31.027 -12.7248 -31.027 2.16681 30.4837 -12.7247 30.4837 -4.25067 GPRESSAVG: 1868000 -5.62539 -30.2938 -12.6387 -32.1607 2.1474 30.4901 -12.3811 30.06 -4.51272 TIMING: 1868000 CPU: 4857.89, 0.00258592/step Wall: 4857.89, 0.00258592/step, 5.8413 hours remaining, 204.113281 MB of memory in use. ENERGY: 1868000 671.0376 1930.2055 1862.3561 109.6975 -213343.7683 18461.6859 0.0000 0.0000 34577.3408 -155731.4450 299.3387 -190308.7858 -155641.4904 298.7591 73.1884 105.1012 562274.2423 -2.5273 -2.6636 LDB: ============= START OF LOAD BALANCING ============== 4861.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4861.91 LDB: =============== DONE WITH MIGRATION ================ 4861.91 LDB: ============= START OF LOAD BALANCING ============== 4862.16 LDB: Largest compute 5785 load 0.023843 is 20.0% of average load 0.119491 LDB: Average compute 0.001363 is 1.1% of average load 0.119491 LDB: TIME 4862.17 LOAD: AVG 0.119491 MAX 0.17216 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.625 MB LDB: TIME 4862.17 LOAD: AVG 0.119491 MAX 0.17216 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: TIME 4862.17 LOAD: AVG 0.119491 MAX 0.17216 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4862.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4862.18 PRESSURE: 1869000 174.182 -58.8082 -15.5517 -58.8097 249.766 195.578 -15.5531 195.578 129.004 GPRESSURE: 1869000 226.654 -32.6233 39.3134 -16.8514 216.602 177.442 -35.129 145.144 211.412 PRESSAVG: 1869000 25.7428 -1.43247 -13.4501 -1.43244 11.4853 12.4962 -13.4501 12.4962 -35.2152 GPRESSAVG: 1869000 25.7994 -1.66121 -13.1448 -1.10601 11.155 12.221 -13.7531 12.6371 -35.1571 TIMING: 1869000 CPU: 4860.47, 0.00258002/step Wall: 4860.47, 0.00258002/step, 5.82725 hours remaining, 204.371094 MB of memory in use. ENERGY: 1869000 619.0161 1893.3423 1845.3458 106.3762 -213533.0625 18331.3227 0.0000 0.0000 34653.1531 -156084.5063 299.9950 -190737.6594 -155981.8658 298.7166 184.3172 218.2227 559445.9770 0.6710 0.5991 PRESSURE: 1870000 72.6118 -38.0983 -1.36381 -38.0967 -72.6667 150.693 -1.36362 150.692 -130.406 GPRESSURE: 1870000 142.535 -71.5617 -45.7181 18.9023 -75.5758 119.719 50.6437 163.162 -99.4449 PRESSAVG: 1870000 35.3864 4.47518 3.94101 4.47516 -44.7788 8.67749 3.94102 8.67748 8.02735 GPRESSAVG: 1870000 35.389 4.46209 4.1902 4.74031 -44.8169 8.88233 3.73868 8.52817 8.27814 TIMING: 1870000 CPU: 4863.04, 0.00257848/step Wall: 4863.04, 0.00257848/step, 5.82306 hours remaining, 204.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870000 680.9320 1902.8760 1808.3926 111.7063 -212873.4142 18022.9591 0.0000 0.0000 34431.9451 -155914.6030 298.0800 -190346.5481 -155821.8561 298.7378 -43.4869 -10.8285 561507.2425 -0.4550 -0.3833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1870000 WRITING COORDINATES TO RESTART FILE AT STEP 1870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1871000 -131.726 -57.4711 -54.4722 -57.4721 -188.644 84.955 -54.4727 84.9537 147.683 GPRESSURE: 1871000 -95.3308 -37.55 10.8625 -54.2068 -139.048 51.2595 -117.408 9.62901 139.929 PRESSAVG: 1871000 -24.9117 12.9045 16.9719 12.9045 14.6281 7.73813 16.9719 7.73814 7.23522 GPRESSAVG: 1871000 -24.8212 13.1473 16.7456 12.6314 14.7368 8.07746 17.1341 7.53465 6.93925 TIMING: 1871000 CPU: 4865.76, 0.00271657/step Wall: 4865.76, 0.00271657/step, 6.13416 hours remaining, 204.371094 MB of memory in use. ENERGY: 1871000 673.1206 1888.7762 1849.8725 115.7306 -212929.7612 18253.8568 0.0000 0.0000 34454.6046 -155693.7998 298.2762 -190148.4044 -155595.5371 298.9556 -57.5625 -31.4834 564198.0642 -1.0162 -1.0484 PRESSURE: 1872000 -31.0343 -204.31 79.7872 -204.311 -107.514 85.6969 79.7872 85.6965 -189.982 GPRESSURE: 1872000 -37.2395 -181.123 94.1248 -165.131 -61.2429 6.7859 -6.78725 95.2941 -134.629 PRESSAVG: 1872000 19.7553 6.78566 8.13196 6.78563 15.3737 -4.1949 8.13196 -4.19489 -21.9386 GPRESSAVG: 1872000 19.6688 6.64127 7.98398 6.70664 15.3099 -4.40406 8.06682 -4.15978 -21.9721 TIMING: 1872000 CPU: 4868.33, 0.00257349/step Wall: 4868.33, 0.00257349/step, 5.81038 hours remaining, 204.371094 MB of memory in use. ENERGY: 1872000 678.2087 1927.4816 1835.9493 101.6854 -212780.4584 17956.5183 0.0000 0.0000 34650.1158 -155630.4992 299.9687 -190280.6151 -155544.9332 300.2101 -109.5098 -77.7039 561216.2566 4.3968 4.3355 LDB: ============= START OF LOAD BALANCING ============== 4872.36 LDB: ============== END OF LOAD BALANCING =============== 4872.36 LDB: =============== DONE WITH MIGRATION ================ 4872.36 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4872.62 LDB: Largest compute 5785 load 0.023836 is 19.9% of average load 0.119588 LDB: Average compute 0.001357 is 1.1% of average load 0.119588 LDB: TIME 4872.62 LOAD: AVG 0.119588 MAX 0.178798 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.75 MB LDB: TIME 4872.62 LOAD: AVG 0.119588 MAX 0.178798 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.953 MB LDB: TIME 4872.62 LOAD: AVG 0.119588 MAX 0.178798 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4872.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4872.63 PRESSURE: 1873000 27.3124 -54.6178 -118.535 -54.6161 204.428 -23.3855 -118.534 -23.3855 20.2867 GPRESSURE: 1873000 121.636 -142.746 -108.33 -21.3134 220.141 15.1005 -110.943 -53.9383 5.42378 PRESSAVG: 1873000 18.9565 -20.6795 6.16278 -20.6795 4.33245 37.1042 6.16277 37.1042 -8.67883 GPRESSAVG: 1873000 19.1315 -20.6041 6.39676 -20.2686 4.44559 37.0429 6.26634 37.2332 -8.64374 TIMING: 1873000 CPU: 4870.92, 0.00258928/step Wall: 4870.92, 0.00258928/step, 5.8453 hours remaining, 206.417969 MB of memory in use. ENERGY: 1873000 657.4014 1929.0673 1814.6763 103.5574 -213122.5549 18441.6931 0.0000 0.0000 34580.0463 -155596.1131 299.3621 -190176.1594 -155503.2182 300.0599 84.0090 115.7336 560973.9735 4.8700 4.9778 PRESSURE: 1874000 111.475 0.551424 -186.774 0.552073 127.551 58.283 -186.774 58.2817 75.9478 GPRESSURE: 1874000 155.292 61.307 -118.411 -54.4628 129.541 98.6303 -159.616 31.2332 126.593 PRESSAVG: 1874000 18.2924 12.6375 -24.5273 12.6375 29.2616 6.49898 -24.5273 6.49896 -39.6448 GPRESSAVG: 1874000 18.3279 12.4338 -24.5388 12.3087 29.3808 6.41191 -24.3141 6.46177 -39.389 TIMING: 1874000 CPU: 4873.5, 0.00257472/step Wall: 4873.5, 0.00257472/step, 5.81172 hours remaining, 206.417969 MB of memory in use. ENERGY: 1874000 664.7816 1859.5183 1818.0790 102.4780 -212946.9550 18144.4817 0.0000 0.0000 34713.7232 -155643.8932 300.5194 -190357.6164 -155541.9363 299.6457 104.9915 137.1422 562499.8307 2.6364 2.7732 PRESSURE: 1875000 -222.53 -10.9129 102.322 -10.9139 114.231 116.965 102.323 116.964 -0.252421 GPRESSURE: 1875000 -185.304 36.6368 9.82897 -70.9511 175.58 95.242 140.203 39.9249 0.799294 PRESSAVG: 1875000 18.275 -24.6206 11.2155 -24.6206 0.742235 4.06431 11.2155 4.06433 -9.06872 GPRESSAVG: 1875000 18.2712 -24.3215 11.0359 -24.5251 0.670959 4.54865 10.8469 3.90711 -9.10938 TIMING: 1875000 CPU: 4876.08, 0.00258036/step Wall: 4876.08, 0.00258036/step, 5.82373 hours remaining, 206.417969 MB of memory in use. ENERGY: 1875000 663.0152 1908.5296 1823.9940 114.5164 -213407.9253 18344.4846 0.0000 0.0000 34545.0481 -156008.3375 299.0591 -190553.3855 -155910.5493 298.1888 -36.1837 -2.9749 561521.3384 3.3162 3.2776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1875000 WRITING COORDINATES TO RESTART FILE AT STEP 1875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1876000 -295.481 36.8648 66.885 36.8647 -322.425 127.301 66.8861 127.3 -78.9547 GPRESSURE: 1876000 -196.163 86.146 23.8215 -44.2501 -377.687 -24.5244 57.6336 114.57 -43.6348 PRESSAVG: 1876000 21.771 31.2478 -20.827 31.2478 -41.4781 16.5285 -20.827 16.5285 31.2224 GPRESSAVG: 1876000 22.2146 31.1227 -20.7738 31.4155 -41.5525 16.2986 -20.8585 16.4153 30.8482 TIMING: 1876000 CPU: 4878.67, 0.00259234/step Wall: 4878.67, 0.00259234/step, 5.85004 hours remaining, 206.542969 MB of memory in use. ENERGY: 1876000 630.0527 1923.1470 1799.3838 105.0503 -212463.1495 17825.7976 0.0000 0.0000 34344.0905 -155835.6276 297.3194 -190179.7181 -155740.9799 298.7993 -232.2868 -205.8282 564215.8058 3.8384 3.8368 LDB: ============= START OF LOAD BALANCING ============== 4882.69 LDB: ============== END OF LOAD BALANCING =============== 4882.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4882.7 LDB: ============= START OF LOAD BALANCING ============== 4882.95 LDB: Largest compute 5785 load 0.024431 is 20.4% of average load 0.119497 LDB: Average compute 0.001371 is 1.1% of average load 0.119497 LDB: TIME 4882.96 LOAD: AVG 0.119497 MAX 0.16976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.703 MB LDB: TIME 4882.96 LOAD: AVG 0.119497 MAX 0.16976 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.906 MB LDB: TIME 4882.96 LOAD: AVG 0.119497 MAX 0.16976 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4882.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4882.96 PRESSURE: 1877000 -25.1525 2.35623 -53.7197 2.35698 -10.5439 254.107 -53.7193 254.107 -142.704 GPRESSURE: 1877000 52.8408 -28.1005 8.24199 20.9992 -20.2972 278.334 -53.9459 185.641 -101.749 PRESSAVG: 1877000 -3.39223 19.938 5.85372 19.938 -23.2272 5.32182 5.85374 5.32178 17.5132 GPRESSAVG: 1877000 -3.6937 19.852 5.95876 19.9389 -23.3292 5.14905 5.90944 5.73536 17.9022 TIMING: 1877000 CPU: 4881.26, 0.00258777/step Wall: 4881.26, 0.00258777/step, 5.83901 hours remaining, 206.035156 MB of memory in use. ENERGY: 1877000 651.9182 1831.2830 1812.1956 98.3152 -212878.6526 18148.9948 0.0000 0.0000 34631.0337 -155704.9121 299.8035 -190335.9457 -155604.5558 298.8253 -59.4668 -23.0686 563002.0218 -3.0354 -3.0402 PRESSURE: 1878000 11.6003 -66.0333 24.0499 -66.033 3.95044 -92.8455 24.0495 -92.8474 48.1559 GPRESSURE: 1878000 43.2765 -8.39449 95.7548 -123.379 47.1294 -57.6457 -44.8478 -113.524 82.041 PRESSAVG: 1878000 10.0984 -12.1189 1.51163 -12.1189 -42.756 14.9913 1.51164 14.9913 27.4818 GPRESSAVG: 1878000 10.237 -11.8609 1.12154 -11.9091 -42.903 14.8464 1.28115 14.9789 27.3231 TIMING: 1878000 CPU: 4883.83, 0.00256757/step Wall: 4883.83, 0.00256757/step, 5.79273 hours remaining, 206.238281 MB of memory in use. ENERGY: 1878000 619.2033 1882.5725 1863.4067 102.9275 -213184.2608 18293.7114 0.0000 0.0000 34605.5157 -155816.9238 299.5826 -190422.4394 -155723.9456 299.1889 21.2356 57.4823 561672.3720 -1.7253 -1.7810 PRESSURE: 1879000 -135.874 -62.4403 -160.964 -62.4391 -35.0227 -107.11 -160.964 -107.111 -38.1645 GPRESSURE: 1879000 -33.2599 -57.4265 -224.113 -96.449 -53.4033 -127.576 -146.43 -106.331 -29.0083 PRESSAVG: 1879000 11.7842 -9.83741 -32.1897 -9.83744 21.4305 36.9495 -32.1897 36.9495 -14.9554 GPRESSAVG: 1879000 11.7099 -10.2653 -32.1032 -10.2631 21.3675 37.3649 -31.7471 36.7766 -14.8961 TIMING: 1879000 CPU: 4886.4, 0.0025703/step Wall: 4886.4, 0.0025703/step, 5.79818 hours remaining, 206.238281 MB of memory in use. ENERGY: 1879000 632.8577 1932.8631 1823.0042 109.2534 -213054.2260 18287.9854 0.0000 0.0000 34528.7724 -155739.4898 298.9182 -190268.2622 -155648.6806 299.4909 -69.6872 -38.5572 562121.2109 6.0864 6.0604 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1880000 WRITING COORDINATES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1880000 76.0315 179.075 67.1225 179.076 -14.339 -5.2714 67.1233 -5.27104 -178.372 GPRESSURE: 1880000 96.6641 174.78 50.8057 191.728 28.5106 -121.755 24.0453 47.2441 -154.014 PRESSAVG: 1880000 0.158372 9.87517 18.6681 9.87518 29.8156 9.06486 18.6681 9.06482 -34.5453 GPRESSAVG: 1880000 0.1294 10.1346 18.8136 9.88934 30.1163 8.88982 18.4525 9.49191 -34.4863 TIMING: 1880000 CPU: 4888.98, 0.00258524/step Wall: 4888.98, 0.00258524/step, 5.83115 hours remaining, 206.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880000 620.3341 1881.3466 1843.9653 104.3318 -212939.2626 18065.6427 0.0000 0.0000 34533.8024 -155889.8398 298.9618 -190423.6422 -155790.8582 298.9942 -38.8932 -9.6131 561944.9437 -1.5238 -1.4135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1880000 LDB: ============= START OF LOAD BALANCING ============== 4893 LDB: ============== END OF LOAD BALANCING =============== 4893 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4893 LDB: ============= START OF LOAD BALANCING ============== 4893.26 LDB: Largest compute 5797 load 0.024352 is 20.4% of average load 0.119565 LDB: Average compute 0.001367 is 1.1% of average load 0.119565 LDB: TIME 4893.27 LOAD: AVG 0.119565 MAX 0.170457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.301 MB LDB: TIME 4893.27 LOAD: AVG 0.119565 MAX 0.170457 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.301 MB LDB: TIME 4893.27 LOAD: AVG 0.119565 MAX 0.170457 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.301 MB LDB: ============== END OF LOAD BALANCING =============== 4893.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4893.27 PRESSURE: 1881000 64.3999 8.53804 46.5032 8.53725 -70.4562 59.102 46.5029 59.1016 27.7032 GPRESSURE: 1881000 115.75 -54.6511 88.8999 60.5798 -22.953 10.1535 68.6787 6.48096 33.1708 PRESSAVG: 1881000 7.81893 -5.29443 15.6646 -5.29443 -15.5302 -25.5444 15.6646 -25.5445 14.019 GPRESSAVG: 1881000 8.12965 -5.60233 15.838 -4.89418 -15.757 -25.5306 15.5544 -25.9255 13.7949 TIMING: 1881000 CPU: 4891.57, 0.002588/step Wall: 4891.57, 0.002588/step, 5.83667 hours remaining, 203.937500 MB of memory in use. ENERGY: 1881000 672.7591 1898.9676 1822.7701 109.2094 -213334.5517 18450.5266 0.0000 0.0000 34507.1293 -155873.1895 298.7309 -190380.3189 -155775.9455 298.4801 7.2156 41.9891 561130.0954 2.1026 2.0558 PRESSURE: 1882000 -41.7605 39.4183 60.3355 39.4178 -66.3358 153.133 60.3349 153.131 66.095 GPRESSURE: 1882000 42.285 18.2983 -2.56619 69.3161 -31.2657 162.841 118.593 90.2954 29.7418 PRESSAVG: 1882000 45.0698 -18.1031 12.9436 -18.1032 -30.3623 4.38394 12.9436 4.38391 -33.8288 GPRESSAVG: 1882000 44.9031 -17.6792 12.7728 -18.5497 -30.3331 4.47473 13.0645 4.66625 -33.7086 TIMING: 1882000 CPU: 4894.14, 0.00257227/step Wall: 4894.14, 0.00257227/step, 5.80047 hours remaining, 203.937500 MB of memory in use. ENERGY: 1882000 648.4071 1964.5073 1833.4516 105.8743 -213160.0020 18129.4116 0.0000 0.0000 34591.3784 -155886.9718 299.4602 -190478.3502 -155797.9016 299.1314 -14.0005 13.5870 560839.2096 -6.3738 -6.3795 PRESSURE: 1883000 25.984 -13.5733 31.8234 -13.5727 -58.6938 -123.365 31.8223 -123.365 -122.383 GPRESSURE: 1883000 26.7423 7.09233 -11.1311 49.9902 -60.8576 -94.0592 -26.1741 -80.8814 -13.0467 PRESSAVG: 1883000 19.0151 -9.35762 24.0519 -9.35763 21.4272 11.4447 24.0519 11.4447 -27.0002 GPRESSAVG: 1883000 18.9364 -9.73627 23.6404 -9.21087 21.2698 11.3361 23.7639 11.5177 -26.8368 TIMING: 1883000 CPU: 4896.73, 0.00258726/step Wall: 4896.73, 0.00258726/step, 5.83356 hours remaining, 203.937500 MB of memory in use. ENERGY: 1883000 707.4916 1832.6379 1845.6106 116.1889 -212784.9031 18126.5336 0.0000 0.0000 34668.4835 -155487.9571 300.1277 -190156.4406 -155393.2170 299.7677 -51.6976 -15.7207 562410.3000 4.4807 4.4565 PRESSURE: 1884000 79.2804 32.1742 176.678 32.1744 0.883719 -160.383 176.678 -160.384 240.184 GPRESSURE: 1884000 24.3964 25.2736 190.9 20.682 98.4607 -255.073 188.599 -102.07 296.976 PRESSAVG: 1884000 23.9715 2.46315 4.52388 2.46313 -2.17343 2.45928 4.52388 2.45924 -4.64253 GPRESSAVG: 1884000 23.7985 2.50365 4.7565 2.40864 -2.06434 2.20004 4.30793 2.32931 -4.53192 TIMING: 1884000 CPU: 4899.34, 0.00261321/step Wall: 4899.34, 0.00261321/step, 5.89133 hours remaining, 203.937500 MB of memory in use. ENERGY: 1884000 637.0055 1899.7172 1829.1779 111.1020 -213054.5857 18323.8584 0.0000 0.0000 34676.7557 -155576.9690 300.1993 -190253.7247 -155482.4302 299.5969 106.7826 139.9444 562865.0033 5.7185 5.7341 LDB: ============= START OF LOAD BALANCING ============== 4903.38 LDB: ============== END OF LOAD BALANCING =============== 4903.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4903.38 LDB: ============= START OF LOAD BALANCING ============== 4903.64 LDB: Largest compute 5797 load 0.025733 is 21.5% of average load 0.119432 LDB: Average compute 0.001361 is 1.1% of average load 0.119432 LDB: TIME 4903.65 LOAD: AVG 0.119432 MAX 0.169124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.449 MB LDB: TIME 4903.65 LOAD: AVG 0.119432 MAX 0.169124 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: TIME 4903.65 LOAD: AVG 0.119432 MAX 0.169124 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4903.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4903.65 PRESSURE: 1885000 -371.241 110.035 -207.433 110.034 -94.2851 16.7689 -207.432 16.7693 -201.823 GPRESSURE: 1885000 -311.767 100.022 -145.11 102.038 -60.9936 27.3892 -220.875 39.6646 -211.24 PRESSAVG: 1885000 -45.1999 9.66427 -27.816 9.66426 36.4383 3.31568 -27.8159 3.31564 -15.4377 GPRESSAVG: 1885000 -44.9906 10.0523 -27.5377 9.65892 36.4532 3.63427 -27.8592 3.1385 -15.6552 TIMING: 1885000 CPU: 4901.97, 0.002625/step Wall: 4901.97, 0.002625/step, 5.91718 hours remaining, 204.515625 MB of memory in use. ENERGY: 1885000 660.6576 1910.3426 1848.0986 110.4983 -212917.6444 18020.4238 0.0000 0.0000 34541.2033 -155826.4202 299.0259 -190367.6235 -155733.6337 299.3294 -222.4497 -194.6666 562365.2852 -8.0664 -8.0642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1885000 WRITING COORDINATES TO RESTART FILE AT STEP 1885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1886000 49.1229 -12.2854 104.707 -12.2863 -100.341 14.1052 104.708 14.1049 249.516 GPRESSURE: 1886000 73.1683 -15.298 141.829 -19.4322 -35.1529 14.9844 91.2048 49.8062 247.478 PRESSAVG: 1886000 -6.86441 1.36153 13.9896 1.3615 1.68505 5.15768 13.9896 5.15769 13.747 GPRESSAVG: 1886000 -6.79697 1.23233 13.724 1.16259 1.63583 5.20736 14.14 5.27698 13.7778 TIMING: 1886000 CPU: 4904.72, 0.00275063/step Wall: 4904.72, 0.00275063/step, 6.19961 hours remaining, 204.515625 MB of memory in use. ENERGY: 1886000 642.1815 1845.8631 1841.7451 107.4521 -213032.5775 18274.2844 0.0000 0.0000 34373.5727 -155947.4788 297.5747 -190321.0514 -155853.5902 299.2600 66.0993 95.1644 562679.5148 2.8559 2.8722 PRESSURE: 1887000 -95.0479 -76.48 -119.309 -76.4786 75.2721 58.8558 -119.309 58.8542 6.33804 GPRESSURE: 1887000 -58.9116 -59.8826 -134.796 -102.801 62.5174 76.6238 -28.1949 38.9184 83.6202 PRESSAVG: 1887000 -10.3697 3.73468 30.3462 3.73471 -18.3665 19.8612 30.3462 19.8613 38.0267 GPRESSAVG: 1887000 -10.3563 3.60728 30.6856 3.83926 -18.1728 20.2899 30.2212 19.508 37.93 TIMING: 1887000 CPU: 4907.3, 0.00257994/step Wall: 4907.3, 0.00257994/step, 5.81418 hours remaining, 204.515625 MB of memory in use. ENERGY: 1887000 630.4812 1807.8976 1836.9146 106.9448 -213143.6061 18223.4054 0.0000 0.0000 34845.1608 -155692.8017 301.6572 -190537.9625 -155594.6070 299.3953 -4.4792 29.0753 562779.8074 3.0968 3.1337 PRESSURE: 1888000 30.8387 -65.16 -2.58396 -65.1592 -110.391 -4.97545 -2.58314 -4.97631 -180.902 GPRESSURE: 1888000 0.743006 -111.836 32.3227 -52.0939 -1.51702 -12.8827 60.3521 55.0176 -155.299 PRESSAVG: 1888000 -2.79119 -17.7175 -8.92132 -17.7175 -8.90231 3.01058 -8.92134 3.01053 5.96809 GPRESSAVG: 1888000 -2.96471 -17.7176 -8.99001 -17.6664 -8.77768 2.41618 -9.1077 3.56484 6.42243 TIMING: 1888000 CPU: 4909.87, 0.0025752/step Wall: 4909.87, 0.0025752/step, 5.80279 hours remaining, 204.515625 MB of memory in use. ENERGY: 1888000 668.3860 1884.0843 1831.3268 106.6634 -212756.8858 17996.7695 0.0000 0.0000 34465.4214 -155804.2343 298.3698 -190269.6557 -155709.3603 299.6437 -86.8180 -52.0242 562572.9245 -1.9085 -1.7733 LDB: ============= START OF LOAD BALANCING ============== 4913.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4913.9 LDB: =============== DONE WITH MIGRATION ================ 4913.9 LDB: ============= START OF LOAD BALANCING ============== 4914.16 LDB: Largest compute 5785 load 0.024785 is 20.7% of average load 0.119544 LDB: Average compute 0.001368 is 1.1% of average load 0.119544 LDB: TIME 4914.16 LOAD: AVG 0.119544 MAX 0.167046 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.895 MB LDB: TIME 4914.16 LOAD: AVG 0.119544 MAX 0.167046 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.098 MB LDB: TIME 4914.16 LOAD: AVG 0.119544 MAX 0.167046 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.098 MB LDB: ============== END OF LOAD BALANCING =============== 4914.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4914.17 PRESSURE: 1889000 -143.294 -70.5263 41.3953 -70.5271 -57.5504 -327.314 41.3949 -327.315 -98.4747 GPRESSURE: 1889000 -115.882 -86.6192 -31.82 -57.4291 7.87904 -314.555 98.3248 -307.104 -84.955 PRESSAVG: 1889000 5.62411 -20.2157 9.07973 -20.2157 9.60022 -30.9658 9.07973 -30.9659 -12.9773 GPRESSAVG: 1889000 5.93648 -20.4525 9.01675 -19.8002 9.34977 -31.2993 9.41295 -31.2967 -12.9456 TIMING: 1889000 CPU: 4912.46, 0.00259139/step Wall: 4912.46, 0.00259139/step, 5.83854 hours remaining, 206.234375 MB of memory in use. ENERGY: 1889000 618.2906 1861.3704 1844.6442 108.1344 -212744.0435 17947.8815 0.0000 0.0000 34519.4212 -155844.3012 298.8373 -190363.7224 -155754.1890 298.4738 -99.7730 -64.3195 562125.2586 0.7490 0.7802 PRESSURE: 1890000 -86.0576 77.9038 -104.882 77.9032 41.4905 -181.035 -104.882 -181.034 -6.71463 GPRESSURE: 1890000 -109.361 76.7931 -187.622 72.6262 113.708 -193.756 -123.813 -96.8925 35.1555 PRESSAVG: 1890000 -21.9581 -22.8012 3.16278 -22.8012 -0.922051 -29.3937 3.16278 -29.3937 33.2746 GPRESSAVG: 1890000 -22.0732 -22.3662 3.33452 -23.7595 -0.876961 -29.1311 3.03211 -29.4833 33.2789 TIMING: 1890000 CPU: 4915.04, 0.00257127/step Wall: 4915.04, 0.00257127/step, 5.7925 hours remaining, 206.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890000 649.3073 1890.5213 1867.2800 95.5419 -212717.9903 18124.4600 0.0000 0.0000 34380.5155 -155710.3644 297.6348 -190090.8798 -155618.9017 299.1480 -17.0939 13.1676 561449.7667 3.4648 3.4429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1890000 WRITING COORDINATES TO RESTART FILE AT STEP 1890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1891000 -35.8261 -89.8755 -9.75099 -89.8744 -46.9689 -27.2159 -9.75073 -27.2168 -173.069 GPRESSURE: 1891000 -14.8282 -91.6285 -57.102 -86.7103 -32.1629 50.6189 -41.1911 -64.9966 -120.803 PRESSAVG: 1891000 14.8962 10.9427 42.4657 10.9427 31.9372 -23.9263 42.4657 -23.9263 -33.3273 GPRESSAVG: 1891000 14.7022 10.7446 42.3091 11.0846 32.1218 -24.0648 42.2444 -24.2148 -33.5689 TIMING: 1891000 CPU: 4919.1, 0.00406333/step Wall: 4919.1, 0.00406333/step, 9.15265 hours remaining, 206.562500 MB of memory in use. ENERGY: 1891000 623.8298 1918.2325 1854.2143 110.2918 -212906.0577 18072.4988 0.0000 0.0000 34626.0215 -155700.9690 299.7601 -190326.9906 -155607.1872 299.1534 -85.2879 -55.9312 562976.3958 4.5020 4.4184 PRESSURE: 1892000 -125.725 101.866 -41.9067 101.867 84.6147 -90.6571 -41.9058 -90.6583 -100.308 GPRESSURE: 1892000 -84.8781 146.087 -48.0729 87.5909 108.726 -25.5626 -96.6202 -128.036 -67.198 PRESSAVG: 1892000 -14.4046 -4.0576 -33.4792 -4.0576 51.8149 -7.94795 -33.4791 -7.94798 -30.1592 GPRESSAVG: 1892000 -14.2297 -4.16845 -33.3603 -3.91962 51.3681 -8.05986 -33.3043 -8.00074 -30.0624 TIMING: 1892000 CPU: 4921.66, 0.00255826/step Wall: 4921.66, 0.00255826/step, 5.76176 hours remaining, 206.562500 MB of memory in use. ENERGY: 1892000 633.2716 1817.9924 1844.6178 109.6032 -213007.4019 18097.9832 0.0000 0.0000 34395.8988 -156108.0349 297.7679 -190503.9337 -156020.0595 298.9629 -47.1395 -14.4501 560564.0112 2.4170 2.3587 LDB: ============= START OF LOAD BALANCING ============== 4925.68 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4925.68 LDB: =============== DONE WITH MIGRATION ================ 4925.68 LDB: ============= START OF LOAD BALANCING ============== 4925.94 LDB: Largest compute 5785 load 0.026320 is 22.0% of average load 0.119473 LDB: Average compute 0.001369 is 1.1% of average load 0.119473 LDB: TIME 4925.94 LOAD: AVG 0.119473 MAX 0.174433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.172 MB LDB: TIME 4925.94 LOAD: AVG 0.119473 MAX 0.174433 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.176 MB LDB: TIME 4925.94 LOAD: AVG 0.119473 MAX 0.174433 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4925.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4925.95 PRESSURE: 1893000 -172.845 8.22746 -113.809 8.22795 13.4798 -68.2395 -113.808 -68.24 132.249 GPRESSURE: 1893000 -155.476 67.717 -192.006 -12.5608 26.3579 -7.68182 -71.4222 -111.34 189.555 PRESSAVG: 1893000 -5.57596 -7.65159 -21.5383 -7.65161 44.2162 0.0787381 -21.5383 0.0787875 -5.68106 GPRESSAVG: 1893000 -5.60973 -7.72766 -21.6539 -7.60822 44.5231 0.127435 -21.0266 0.16131 -5.84083 TIMING: 1893000 CPU: 4924.25, 0.00259233/step Wall: 4924.25, 0.00259233/step, 5.83777 hours remaining, 205.968750 MB of memory in use. ENERGY: 1893000 627.1857 1905.2970 1820.2090 104.1980 -213173.0868 18201.5743 0.0000 0.0000 34555.1990 -155959.4238 299.1470 -190514.6227 -155871.1919 298.2826 -9.0386 20.1457 562480.6154 10.9864 11.0242 PRESSURE: 1894000 -197.051 63.0797 -16.2827 63.0801 141.457 83.0041 -16.2825 83.0032 -43.4678 GPRESSURE: 1894000 -188.623 67.5984 -66.8 74.8256 141.568 57.2356 -15.2231 139.628 33.4747 PRESSAVG: 1894000 -20.767 8.6339 -12.2186 8.63391 -26.2583 16.2104 -12.2186 16.2105 47.9243 GPRESSAVG: 1894000 -20.5467 8.89279 -12.2276 8.26075 -26.2935 16.2665 -12.4877 16.6022 47.9385 TIMING: 1894000 CPU: 4926.85, 0.00259963/step Wall: 4926.85, 0.00259963/step, 5.8535 hours remaining, 206.109375 MB of memory in use. ENERGY: 1894000 625.4805 1856.7224 1812.9597 100.9328 -212592.9295 18102.8776 0.0000 0.0000 34488.3253 -155605.6312 298.5681 -190093.9565 -155509.4970 299.7483 -33.0207 -4.5265 564158.7692 0.2997 0.3661 PRESSURE: 1895000 -204.912 33.2649 58.5919 33.2651 -214.883 71.7316 58.5923 71.7315 -31.9416 GPRESSURE: 1895000 -184.226 -9.35923 -0.469226 -23.6499 -186.327 -56.8144 79.6823 104.701 6.91949 PRESSAVG: 1895000 15.7184 22.7522 -1.38396 22.7522 -5.76776 -17.3809 -1.38393 -17.3809 7.1779 GPRESSAVG: 1895000 15.4264 22.2961 -1.56372 23.3478 -5.62775 -17.5722 -1.41486 -17.4843 7.3619 TIMING: 1895000 CPU: 4929.45, 0.00259865/step Wall: 4929.45, 0.00259865/step, 5.85057 hours remaining, 206.109375 MB of memory in use. ENERGY: 1895000 646.1373 1874.1391 1841.8149 103.6064 -212966.4208 17986.3878 0.0000 0.0000 34530.5012 -155983.8341 298.9332 -190514.3353 -155887.0724 299.0857 -150.5789 -121.2114 561890.6467 5.7095 5.7202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1895000 WRITING COORDINATES TO RESTART FILE AT STEP 1895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1896000 -179.689 -50.9049 64.3511 -50.905 171.21 -161.055 64.351 -161.056 -105.82 GPRESSURE: 1896000 -138.108 -64.5657 150.758 -59.517 217.577 -143.576 -5.09988 -227.333 -87.2586 PRESSAVG: 1896000 -10.8287 23.5076 -24.6837 23.5076 9.82047 -10.5944 -24.6837 -10.5944 -14.1122 GPRESSAVG: 1896000 -10.4667 23.7649 -24.3291 23.7096 9.40467 -10.557 -24.6825 -10.7226 -14.2841 TIMING: 1896000 CPU: 4932.05, 0.00260104/step Wall: 4932.05, 0.00260104/step, 5.85523 hours remaining, 206.109375 MB of memory in use. ENERGY: 1896000 649.9908 1886.5662 1847.3581 116.9716 -212482.3216 18027.9991 0.0000 0.0000 34540.8517 -155412.5840 299.0228 -189953.4357 -155317.9370 299.2821 -38.0999 -2.5966 562199.4529 -5.0402 -5.1154 LDB: ============= START OF LOAD BALANCING ============== 4936.07 LDB: ============== END OF LOAD BALANCING =============== 4936.07 LDB: =============== DONE WITH MIGRATION ================ 4936.08 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4936.33 LDB: Largest compute 5785 load 0.026720 is 22.4% of average load 0.119408 LDB: Average compute 0.001369 is 1.1% of average load 0.119408 LDB: TIME 4936.34 LOAD: AVG 0.119408 MAX 0.175061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 4936.34 LOAD: AVG 0.119408 MAX 0.175061 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.75 MB LDB: TIME 4936.34 LOAD: AVG 0.119408 MAX 0.175061 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4936.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4936.34 PRESSURE: 1897000 -198.51 -34.059 -18.227 -34.0597 -20.6616 178.463 -18.2266 178.463 -70.8705 GPRESSURE: 1897000 -227.349 -19.7651 -24.7268 -10.2455 36.7606 183.448 -95.3715 163.451 8.10251 PRESSAVG: 1897000 -24.178 -7.96577 4.72411 -7.96575 -5.05324 8.48039 4.72413 8.48042 25.435 GPRESSAVG: 1897000 -24.2213 -7.84745 4.8324 -7.97966 -5.13998 8.41508 4.60849 8.31905 25.761 TIMING: 1897000 CPU: 4934.63, 0.00258236/step Wall: 4934.63, 0.00258236/step, 5.81247 hours remaining, 204.257812 MB of memory in use. ENERGY: 1897000 631.9067 1852.8745 1813.8870 105.4983 -212531.9800 17911.6173 0.0000 0.0000 34570.4323 -155645.7638 299.2789 -190216.1962 -155549.2486 299.5727 -96.6808 -60.8288 562963.0442 -1.2654 -1.2001 PRESSURE: 1898000 -67.4742 49.4462 -28.743 49.4467 -138.156 82.675 -28.7431 82.6744 241.216 GPRESSURE: 1898000 -3.34642 37.6385 -4.17518 82.7751 -120.496 164.8 -14.5864 18.4803 253.528 PRESSAVG: 1898000 -12.5027 36.0831 -6.08166 36.0831 -24.797 1.35599 -6.08163 1.35599 49.9114 GPRESSAVG: 1898000 -12.4105 35.5691 -5.90823 35.999 -24.6264 1.28951 -6.27343 1.5129 49.5569 TIMING: 1898000 CPU: 4937.2, 0.00256925/step Wall: 4937.2, 0.00256925/step, 5.78223 hours remaining, 204.257812 MB of memory in use. ENERGY: 1898000 631.6785 1893.4157 1838.2391 116.7182 -213043.6658 18149.0407 0.0000 0.0000 34523.1620 -155891.4115 298.8697 -190414.5736 -155789.9760 298.6870 11.8619 43.2286 560935.3190 4.2039 4.1733 PRESSURE: 1899000 -124.043 85.0087 8.47275 85.0086 -215.26 13.2767 8.47267 13.2776 139.99 GPRESSURE: 1899000 -132.163 87.5413 -18.711 125.092 -157.134 -3.42707 -15.4316 54.2004 181.651 PRESSAVG: 1899000 8.67103 25.6033 6.63927 25.6033 -22.9021 -7.53978 6.63928 -7.53978 11.4269 GPRESSAVG: 1899000 8.96511 25.9894 6.43614 25.4729 -23.1695 -7.5821 6.75066 -7.70693 11.3363 TIMING: 1899000 CPU: 4939.76, 0.002563/step Wall: 4939.76, 0.002563/step, 5.76747 hours remaining, 204.257812 MB of memory in use. ENERGY: 1899000 649.5737 1904.3150 1834.3578 100.8106 -212898.2791 18114.5970 0.0000 0.0000 34435.5465 -155859.0784 298.1112 -190294.6249 -155767.9726 299.0460 -66.4378 -35.8822 562087.0405 -0.9347 -0.9560 PRESSURE: 1900000 18.834 -4.09145 -211.272 -4.09229 -21.9892 131.88 -211.273 131.88 267.947 GPRESSURE: 1900000 55.8877 -9.06001 -177.817 -73.753 41.5351 119.188 -230.109 136.163 270.769 PRESSAVG: 1900000 18.2607 -0.409943 -7.7938 -0.40996 -35.7267 9.13386 -7.79378 9.13387 30.0672 GPRESSAVG: 1900000 18.0337 -0.239186 -7.83968 -0.179064 -35.5008 9.3395 -7.76172 9.20394 30.3494 TIMING: 1900000 CPU: 4942.34, 0.00257218/step Wall: 4942.34, 0.00257218/step, 5.78741 hours remaining, 204.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900000 618.8269 1850.6161 1830.3298 106.6543 -213455.8942 18527.7904 0.0000 0.0000 34309.3184 -156212.3582 297.0184 -190521.6766 -156116.1932 298.0987 88.2641 122.7307 561634.4325 4.2004 4.2941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1900000 WRITING COORDINATES TO RESTART FILE AT STEP 1900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4946.46 LDB: ============== END OF LOAD BALANCING =============== 4946.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4946.46 LDB: ============= START OF LOAD BALANCING ============== 4946.72 LDB: Largest compute 5785 load 0.024742 is 20.7% of average load 0.119415 LDB: Average compute 0.001368 is 1.1% of average load 0.119415 LDB: TIME 4946.72 LOAD: AVG 0.119415 MAX 0.17363 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 4946.72 LOAD: AVG 0.119415 MAX 0.17363 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.332 MB LDB: TIME 4946.72 LOAD: AVG 0.119415 MAX 0.17363 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.332 MB LDB: ============== END OF LOAD BALANCING =============== 4946.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4946.73 PRESSURE: 1901000 -104.591 54.9859 79.4822 54.987 177.28 -168.504 79.4823 -168.502 119.648 GPRESSURE: 1901000 -57.8164 -30.9376 57.4007 77.3693 259.62 -228.901 75.5606 -52.4325 85.0822 PRESSAVG: 1901000 -16.9195 18.8602 -16.823 18.8602 21.3172 4.16777 -16.823 4.16774 16.744 GPRESSAVG: 1901000 -16.6048 18.9809 -17.0662 18.6707 21.2149 4.08189 -16.5567 4.19145 16.3976 TIMING: 1901000 CPU: 4945.03, 0.00269553/step Wall: 4945.03, 0.00269553/step, 6.06419 hours remaining, 205.027344 MB of memory in use. ENERGY: 1901000 602.2623 1900.5583 1834.3969 103.6123 -212962.7203 18260.4895 0.0000 0.0000 34675.7498 -155585.6511 300.1906 -190261.4009 -155489.2111 298.7450 64.1125 95.6286 562431.2226 7.0472 7.0026 PRESSURE: 1902000 -116.649 -30.3202 -64.9942 -30.3219 -78.6696 239.603 -64.9965 239.602 -33.1599 GPRESSURE: 1902000 -30.1702 109.028 -51.8798 -71.6209 -113.518 188.64 -112.637 238.9 10.0701 PRESSAVG: 1902000 -23.3668 16.8996 -8.12686 16.8996 9.16752 21.2329 -8.12688 21.2329 10.3353 GPRESSAVG: 1902000 -23.4607 16.6722 -8.14688 16.983 9.36527 21.1457 -7.85581 21.5622 10.3604 TIMING: 1902000 CPU: 4947.61, 0.00258019/step Wall: 4947.61, 0.00258019/step, 5.80399 hours remaining, 205.027344 MB of memory in use. ENERGY: 1902000 681.0655 1960.1717 1847.9528 108.7777 -213181.8355 18290.3282 0.0000 0.0000 34534.6998 -155758.8398 298.9695 -190293.5396 -155664.1751 299.1662 -76.1596 -44.5392 562552.5203 -1.2880 -1.2450 PRESSURE: 1903000 94.8598 -108.9 13.7724 -108.901 212.232 -107.237 13.7732 -107.237 -98.4116 GPRESSURE: 1903000 52.2695 -190.518 71.822 -51.7242 227.455 -87.9465 -4.96455 -80.2269 27.769 PRESSAVG: 1903000 -1.88715 -5.99245 -23.8691 -5.99248 47.9154 26.1814 -23.8691 26.1814 -45.2015 GPRESSAVG: 1903000 -1.90273 -5.92185 -24.078 -6.26196 47.7586 26.2709 -24.1317 26.1694 -45.0604 TIMING: 1903000 CPU: 4950.18, 0.00257102/step Wall: 4950.18, 0.00257102/step, 5.78266 hours remaining, 205.027344 MB of memory in use. ENERGY: 1903000 604.8167 1853.5050 1840.2432 108.0983 -213008.0908 18215.8883 0.0000 0.0000 34593.6518 -155791.8876 299.4799 -190385.5393 -155696.9296 299.1429 69.5601 102.4977 561635.9574 0.2756 0.2652 PRESSURE: 1904000 -148.58 44.6956 -24.0434 44.696 -124.359 90.146 -24.0424 90.1459 13.2358 GPRESSURE: 1904000 -89.3359 63.8617 -59.3104 42.6722 -98.8873 98.3711 2.69057 69.5853 20.3949 PRESSAVG: 1904000 -4.02213 -24.8068 5.19219 -24.8069 28.1453 25.7821 5.19221 25.7821 -8.45491 GPRESSAVG: 1904000 -3.96929 -24.8978 5.71858 -24.4883 28.2745 25.7745 4.95367 25.5282 -8.71055 TIMING: 1904000 CPU: 4952.76, 0.00257416/step Wall: 4952.76, 0.00257416/step, 5.78899 hours remaining, 205.027344 MB of memory in use. ENERGY: 1904000 626.3671 1857.0619 1835.6425 115.3989 -212595.8258 17900.1112 0.0000 0.0000 34313.0474 -155948.1968 297.0507 -190261.2442 -155860.9651 298.7014 -86.5678 -55.9427 562523.7620 5.2228 5.1982 LDB: ============= START OF LOAD BALANCING ============== 4956.78 LDB: ============== END OF LOAD BALANCING =============== 4956.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4956.78 LDB: ============= START OF LOAD BALANCING ============== 4957.04 LDB: Largest compute 5785 load 0.024841 is 20.8% of average load 0.119469 LDB: Average compute 0.001364 is 1.1% of average load 0.119469 LDB: TIME 4957.04 LOAD: AVG 0.119469 MAX 0.172772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.316 MB LDB: TIME 4957.04 LOAD: AVG 0.119469 MAX 0.172772 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.391 MB LDB: TIME 4957.05 LOAD: AVG 0.119469 MAX 0.172772 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.391 MB LDB: ============== END OF LOAD BALANCING =============== 4957.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4957.05 PRESSURE: 1905000 128.023 74.2342 112.215 74.2322 40.8899 -100.529 112.215 -100.528 -63.5807 GPRESSURE: 1905000 156.493 -40.4436 95.7462 130.293 89.1772 -201.803 104.345 -63.4433 -35.8031 PRESSAVG: 1905000 -28.8326 48.1643 -3.12053 48.1643 27.3938 11.3943 -3.12053 11.3944 -7.34225 GPRESSAVG: 1905000 -29.1466 47.9008 -3.45243 48.3571 27.5192 11.2963 -2.75401 11.3625 -7.06558 TIMING: 1905000 CPU: 4955.35, 0.00259109/step Wall: 4955.35, 0.00259109/step, 5.82636 hours remaining, 205.539062 MB of memory in use. ENERGY: 1905000 643.8634 1908.4221 1841.4881 112.2675 -213324.1515 18438.9466 0.0000 0.0000 34623.6001 -155755.5638 299.7392 -190379.1639 -155655.3616 298.7736 35.1106 69.9557 563562.3724 -2.9270 -2.8977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1905000 WRITING COORDINATES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1906000 -95.5317 -47.8468 -36.0176 -47.8455 -114.184 -75.1924 -36.0184 -75.1933 -98.7223 GPRESSURE: 1906000 10.3077 -42.4812 -88.8098 -120.665 -124.833 -92.1032 -68.2323 -48.4395 -101.898 PRESSAVG: 1906000 -17.7448 1.48931 -18.148 1.4893 13.0262 17.1378 -18.1481 17.1377 18.5712 GPRESSAVG: 1906000 -17.9161 1.38846 -17.7194 1.14778 13.1603 17.1532 -18.6519 16.8762 18.5523 TIMING: 1906000 CPU: 4957.94, 0.00259056/step Wall: 4957.94, 0.00259056/step, 5.82444 hours remaining, 205.664062 MB of memory in use. ENERGY: 1906000 650.0819 1844.3209 1839.3850 111.3885 -212566.4982 17895.4585 0.0000 0.0000 34593.3030 -155632.5605 299.4769 -190225.8634 -155537.2355 298.7923 -102.8125 -72.1410 561712.5413 4.6175 4.5988 PRESSURE: 1907000 -344.036 105.924 89.9736 105.924 -190.458 -30.8471 89.9735 -30.8476 -105.531 GPRESSURE: 1907000 -328.654 19.3442 70.9868 85.0284 -130.468 5.75752 27.5716 -66.4317 -78.5058 PRESSAVG: 1907000 -20.6332 -8.92561 -23.4134 -8.92557 42.8722 -7.38791 -23.4134 -7.38789 -23.0731 GPRESSAVG: 1907000 -20.1262 -9.24621 -23.6208 -8.21893 42.5039 -7.27573 -23.2854 -6.76215 -23.255 TIMING: 1907000 CPU: 4960.51, 0.00257449/step Wall: 4960.51, 0.00257449/step, 5.78759 hours remaining, 205.664062 MB of memory in use. ENERGY: 1907000 637.2335 1920.0206 1833.1457 100.2834 -212227.3585 17715.2916 0.0000 0.0000 34406.9147 -155614.4689 297.8633 -190021.3837 -155524.3910 299.4376 -213.3418 -179.2091 561080.9323 -0.2780 -0.2924 PRESSURE: 1908000 -66.6905 -83.4072 -79.9148 -83.4065 -103.674 -56.3676 -79.9148 -56.3683 38.6855 GPRESSURE: 1908000 -56.2279 -103.593 -76.0482 -34.122 -91.9211 -54.0776 -67.9127 -107.447 100.561 PRESSAVG: 1908000 9.94606 20.8954 -6.0782 20.8954 -30.5172 26.0983 -6.07822 26.0983 12.3612 GPRESSAVG: 1908000 9.89126 21.4849 -6.06022 20.181 -30.5265 26.3809 -5.72941 26.2431 12.6152 TIMING: 1908000 CPU: 4963.09, 0.00257353/step Wall: 4963.09, 0.00257353/step, 5.78471 hours remaining, 205.664062 MB of memory in use. ENERGY: 1908000 648.8693 1907.2668 1805.5019 106.1099 -212969.9286 18053.5295 0.0000 0.0000 34549.4332 -155899.2181 299.0971 -190448.6512 -155807.0849 298.6329 -43.8929 -15.8626 561959.9932 -2.7367 -2.6733 LDB: ============= START OF LOAD BALANCING ============== 4967.11 LDB: ============== END OF LOAD BALANCING =============== 4967.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4967.11 LDB: ============= START OF LOAD BALANCING ============== 4967.37 LDB: Largest compute 5785 load 0.023895 is 20.0% of average load 0.119528 LDB: Average compute 0.001367 is 1.1% of average load 0.119528 LDB: TIME 4967.37 LOAD: AVG 0.119528 MAX 0.173034 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.508 MB LDB: TIME 4967.37 LOAD: AVG 0.119528 MAX 0.173034 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.512 MB LDB: TIME 4967.37 LOAD: AVG 0.119528 MAX 0.173034 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4967.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4967.38 PRESSURE: 1909000 363.732 26.0865 -97.5015 26.0865 69.2419 54.0506 -97.5022 54.0515 106.872 GPRESSURE: 1909000 323.67 54.8622 -127.433 -10.9815 167.02 60.8636 -113.766 75.8516 148.428 PRESSAVG: 1909000 -11.9288 -24.1053 -41.34 -24.1053 -2.0315 -12.3103 -41.34 -12.3103 5.11032 GPRESSAVG: 1909000 -12.0422 -24.6394 -41.2841 -23.9534 -1.90578 -12.4192 -41.2349 -12.1932 5.04823 TIMING: 1909000 CPU: 4965.67, 0.00258557/step Wall: 4965.67, 0.00258557/step, 5.81107 hours remaining, 205.472656 MB of memory in use. ENERGY: 1909000 593.6489 1804.4328 1851.0457 115.4812 -213881.5677 18666.3654 0.0000 0.0000 34664.8718 -156185.7220 300.0965 -190850.5938 -156083.4752 298.1474 179.9489 213.0394 560993.9545 -2.9500 -2.9666 PRESSURE: 1910000 -368.942 107.174 -55.8666 107.174 -93.4197 -20.9762 -55.866 -20.9751 -261.579 GPRESSURE: 1910000 -298.304 134.154 -33.1215 244.009 -94.5893 51.8487 -61.6441 4.85991 -226.234 PRESSAVG: 1910000 12.7387 1.08791 -2.34621 1.08789 3.91758 13.4282 -2.34624 13.4282 9.53822 GPRESSAVG: 1910000 12.9272 0.887994 -2.1954 1.47278 3.99962 13.5443 -2.62548 13.1499 9.178 TIMING: 1910000 CPU: 4968.24, 0.00256619/step Wall: 4968.24, 0.00256619/step, 5.7668 hours remaining, 205.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910000 641.6490 1940.1462 1815.5725 105.5187 -212609.2785 17911.2145 0.0000 0.0000 34549.9894 -155645.1881 299.1019 -190195.1775 -155552.2087 299.1473 -241.3135 -206.3756 562840.3560 8.7315 8.7016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1910000 WRITING COORDINATES TO RESTART FILE AT STEP 1910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1911000 -142.674 -155.696 -132.223 -155.696 -6.82498 -3.97424 -132.223 -3.97461 -158.702 GPRESSURE: 1911000 -93.2061 -171.179 -120.961 -132.653 0.663222 5.2569 -87.1253 -44.9718 -111.497 PRESSAVG: 1911000 -14.0113 10.0028 -26.201 10.0028 10.4824 12.1091 -26.201 12.1091 17.04 GPRESSAVG: 1911000 -14.2239 10.4678 -25.979 9.73948 10.3549 12.0973 -26.4789 12.0557 17.0369 TIMING: 1911000 CPU: 4970.84, 0.00260429/step Wall: 4970.84, 0.00260429/step, 5.85169 hours remaining, 205.675781 MB of memory in use. ENERGY: 1911000 635.9029 1904.0621 1815.6040 104.7197 -212781.4616 18032.6585 0.0000 0.0000 34367.5607 -155920.9537 297.5226 -190288.5144 -155831.7612 299.1177 -102.7337 -68.0132 562849.5022 4.5037 4.3893 PRESSURE: 1912000 23.2705 6.11036 -2.39552 6.1098 53.9294 100.818 -2.39622 100.817 -24.9118 GPRESSURE: 1912000 53.9643 -9.37849 -25.2551 45.3414 70.6797 60.8285 35.6351 160.09 28.3345 PRESSAVG: 1912000 9.39754 -4.91944 10.9261 -4.91945 24.3255 26.2463 10.9261 26.2463 -35.36 GPRESSAVG: 1912000 9.40118 -4.83556 10.9377 -5.11645 24.2292 25.6918 11.0852 26.2982 -35.3061 TIMING: 1912000 CPU: 4973.43, 0.00258568/step Wall: 4973.43, 0.00258568/step, 5.80915 hours remaining, 205.675781 MB of memory in use. ENERGY: 1912000 613.7446 1891.0096 1834.3862 109.4709 -212843.0768 18177.6605 0.0000 0.0000 34486.7975 -155730.0076 298.5549 -190216.8050 -155635.9242 299.6350 17.4293 50.9928 561629.8957 -0.5457 -0.5586 LDB: ============= START OF LOAD BALANCING ============== 4977.45 LDB: ============== END OF LOAD BALANCING =============== 4977.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4977.45 LDB: ============= START OF LOAD BALANCING ============== 4977.71 LDB: Largest compute 5785 load 0.024528 is 20.5% of average load 0.119446 LDB: Average compute 0.001365 is 1.1% of average load 0.119446 LDB: TIME 4977.72 LOAD: AVG 0.119446 MAX 0.170938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.664 MB LDB: TIME 4977.72 LOAD: AVG 0.119446 MAX 0.170938 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.664 MB LDB: TIME 4977.72 LOAD: AVG 0.119446 MAX 0.170938 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4977.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4977.72 PRESSURE: 1913000 -181.757 106.537 -112.383 106.537 -225.5 -44.2475 -112.384 -44.2472 -180.849 GPRESSURE: 1913000 -94.5542 77.8616 -149.107 92.6078 -269.804 6.72819 -57 -45.759 -125.322 PRESSAVG: 1913000 -17.7398 22.1 8.14761 22.1 6.00188 3.62189 8.1476 3.62186 36.9711 GPRESSAVG: 1913000 -17.6018 21.6058 7.88798 22.2872 5.79938 3.94942 8.16664 3.33331 37.0332 TIMING: 1913000 CPU: 4976.02, 0.00259624/step Wall: 4976.02, 0.00259624/step, 5.83217 hours remaining, 203.929688 MB of memory in use. ENERGY: 1913000 654.1944 1884.0055 1884.3858 110.8382 -212664.7788 17899.5750 0.0000 0.0000 34316.9288 -155914.8510 297.0843 -190231.7798 -155823.4598 299.1566 -196.0355 -163.2264 563628.2602 8.4111 8.4103 PRESSURE: 1914000 -22.1871 -155.562 -5.36612 -155.563 -122.185 -107.901 -5.3669 -107.902 49.3986 GPRESSURE: 1914000 43.4202 -115.694 -31.0036 -181.994 -38.9458 -53.9129 -24.6661 -106.21 1.1408 PRESSAVG: 1914000 -39.2528 7.93453 20.5078 7.93451 -0.302671 -21.3484 20.5078 -21.3483 33.0076 GPRESSAVG: 1914000 -39.5677 8.65318 20.7129 7.52309 -0.0749024 -21.2457 20.5877 -21.2139 33.1816 TIMING: 1914000 CPU: 4978.61, 0.00258892/step Wall: 4978.61, 0.00258892/step, 5.81501 hours remaining, 203.929688 MB of memory in use. ENERGY: 1914000 665.1267 1921.8724 1831.4179 111.2614 -212677.9727 18051.1793 0.0000 0.0000 34189.0669 -155908.0481 295.9774 -190097.1150 -155818.1001 298.3296 -31.6580 1.8717 561969.6183 -2.1826 -2.1537 PRESSURE: 1915000 -245.706 -31.0082 -9.04349 -31.0084 -64.1131 7.32829 -9.04384 7.32818 19.338 GPRESSURE: 1915000 -226.971 -27.8821 13.8654 -3.71403 29.0343 62.7001 -67.2211 -4.49803 11.3984 PRESSAVG: 1915000 -9.08914 -15.4487 -3.05049 -15.4487 -6.2943 -18.6584 -3.05049 -18.6585 11.8214 GPRESSAVG: 1915000 -9.162 -15.758 -3.26931 -15.4427 -6.10106 -18.7756 -3.65383 -18.9829 11.682 TIMING: 1915000 CPU: 4981.18, 0.00257052/step Wall: 4981.18, 0.00257052/step, 5.77297 hours remaining, 203.929688 MB of memory in use. ENERGY: 1915000 625.2013 1908.4920 1840.6102 97.2424 -212927.0531 17955.3518 0.0000 0.0000 34777.1524 -155723.0031 301.0685 -190500.1554 -155629.7293 298.9148 -96.8271 -62.1793 561466.1141 -1.1873 -1.1937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1915000 WRITING COORDINATES TO RESTART FILE AT STEP 1915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1916000 273.789 -61.1951 -26.9571 -61.1944 -107.599 144.022 -26.958 144.022 -1.1706 GPRESSURE: 1916000 282.913 -29.6531 6.11289 -65.7509 -19.4064 94.7461 -93.0037 99.7193 2.99617 PRESSAVG: 1916000 0.033819 -22.9572 17.4437 -22.9572 5.32749 -4.16634 17.4437 -4.16631 -11.6736 GPRESSAVG: 1916000 -0.0508922 -23.4968 17.1006 -22.3874 5.31023 -4.8938 17.5177 -4.09472 -11.6756 TIMING: 1916000 CPU: 4983.83, 0.00264756/step Wall: 4983.83, 0.00264756/step, 5.94523 hours remaining, 203.929688 MB of memory in use. ENERGY: 1916000 620.4710 1904.8996 1859.8090 103.8035 -212994.4735 18380.6572 0.0000 0.0000 34586.9227 -155537.9105 299.4216 -190124.8332 -155450.3277 299.8594 55.0065 88.8344 563455.0796 -2.1041 -2.1388 LDB: ============= START OF LOAD BALANCING ============== 4987.86 LDB: ============== END OF LOAD BALANCING =============== 4987.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4987.86 LDB: ============= START OF LOAD BALANCING ============== 4988.12 LDB: Largest compute 5797 load 0.022851 is 19.1% of average load 0.119440 LDB: Average compute 0.001364 is 1.1% of average load 0.119440 LDB: TIME 4988.12 LOAD: AVG 0.11944 MAX 0.168887 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 4988.12 LOAD: AVG 0.11944 MAX 0.168887 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.262 MB LDB: TIME 4988.12 LOAD: AVG 0.11944 MAX 0.168887 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.262 MB LDB: ============== END OF LOAD BALANCING =============== 4988.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4988.13 PRESSURE: 1917000 6.22268 -8.00304 133.826 -8.0024 -26.8374 71.691 133.827 71.6894 -6.33035 GPRESSURE: 1917000 -32.0159 86.0674 164.818 -42.0082 40.7774 -70.431 126.97 144.612 59.137 PRESSAVG: 1917000 16.7129 21.4812 13.9832 21.4812 -42.233 -5.25414 13.9832 -5.25413 16.3507 GPRESSAVG: 1917000 16.7019 21.6646 13.6806 21.2383 -42.333 -4.88602 14.2757 -5.37067 16.4858 TIMING: 1917000 CPU: 4986.44, 0.00261035/step Wall: 4986.44, 0.00261035/step, 5.86097 hours remaining, 204.960938 MB of memory in use. ENERGY: 1917000 663.6257 1847.9174 1847.2895 104.8695 -212931.1914 18070.9537 0.0000 0.0000 34853.0355 -155543.5002 301.7254 -190396.5357 -155457.4700 299.2500 -8.9817 22.6328 561565.2937 -3.0564 -3.0484 PRESSURE: 1918000 -67.3337 11.9575 -198.564 11.9575 -82.8479 168.851 -198.564 168.851 -99.4152 GPRESSURE: 1918000 -51.4176 52.8825 -155.626 -21.4771 -65.212 169.959 -223.716 265.007 -37.3231 PRESSAVG: 1918000 -6.95567 11.4995 -17.4868 11.4996 7.25307 -13.5366 -17.4868 -13.5366 14.5398 GPRESSAVG: 1918000 -7.05543 11.4912 -17.564 11.4999 7.17469 -13.2876 -16.9808 -13.403 14.27 TIMING: 1918000 CPU: 4989.03, 0.00258553/step Wall: 4989.03, 0.00258553/step, 5.80452 hours remaining, 205.164062 MB of memory in use. ENERGY: 1918000 664.3466 1910.9867 1830.6399 120.0059 -212981.0929 18213.3683 0.0000 0.0000 34604.6471 -155637.0983 299.5751 -190241.7454 -155548.4281 299.2165 -83.1989 -51.3176 562790.7169 4.9457 4.7964 PRESSURE: 1919000 -53.1956 47.66 -3.44705 47.6601 4.60254 -37.3037 -3.44843 -37.303 221.857 GPRESSURE: 1919000 32.0062 125.902 -53.3545 -34.8593 -18.1017 16.4381 43.1993 -17.4596 249.384 PRESSAVG: 1919000 25.9769 7.55618 21.3503 7.55617 23.3009 2.65846 21.3503 2.65847 -33.6256 GPRESSAVG: 1919000 26.0747 7.81473 21.5165 7.41095 23.2446 2.25313 20.6845 2.4507 -33.6184 TIMING: 1919000 CPU: 4991.61, 0.00258188/step Wall: 4991.61, 0.00258188/step, 5.79561 hours remaining, 205.164062 MB of memory in use. ENERGY: 1919000 623.3067 1837.1377 1837.1909 113.3591 -212915.2756 18229.7800 0.0000 0.0000 34605.7198 -155668.7815 299.5844 -190274.5012 -155577.6794 299.7307 57.7545 87.7629 562324.2841 5.2174 5.2336 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1920000 WRITING COORDINATES TO RESTART FILE AT STEP 1920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1920000 78.7828 -95.1198 24.7417 -95.1199 -224.673 -60.2249 24.7422 -60.2247 45.3662 GPRESSURE: 1920000 101.222 -31.7133 105.545 -143.031 -170.826 30.253 36.2997 -71.7233 62.2279 PRESSAVG: 1920000 18.1521 -3.79286 -7.59121 -3.79287 -5.49323 13.9326 -7.59121 13.9326 -2.91052 GPRESSAVG: 1920000 18.1362 -4.1498 -7.90616 -3.43627 -5.42659 14.0849 -7.0313 13.8437 -2.82749 TIMING: 1920000 CPU: 4994.21, 0.00260282/step Wall: 4994.21, 0.00260282/step, 5.84188 hours remaining, 205.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920000 627.9429 1868.9802 1855.2834 111.1656 -212415.3295 17864.7093 0.0000 0.0000 34382.0512 -155705.1969 297.6481 -190087.2481 -155608.9797 299.6980 -33.5081 -2.4587 561105.0149 3.2495 3.2940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1920000 LDB: ============= START OF LOAD BALANCING ============== 4998.24 LDB: ============== END OF LOAD BALANCING =============== 4998.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4998.24 LDB: ============= START OF LOAD BALANCING ============== 4998.5 LDB: Largest compute 5785 load 0.022868 is 19.1% of average load 0.119478 LDB: Average compute 0.001362 is 1.1% of average load 0.119478 LDB: TIME 4998.5 LOAD: AVG 0.119478 MAX 0.173463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.449 MB LDB: TIME 4998.5 LOAD: AVG 0.119478 MAX 0.173463 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: TIME 4998.5 LOAD: AVG 0.119478 MAX 0.173463 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4998.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4998.51 PRESSURE: 1921000 -141.33 -85.9605 104.274 -85.96 194.867 54.688 104.274 54.6866 266.618 GPRESSURE: 1921000 -144.137 -82.2657 77.1143 -115.291 252.134 27.7407 150.033 -3.54782 317.234 PRESSAVG: 1921000 12.8802 -10.1747 7.05994 -10.1747 -2.91631 -0.399916 7.05995 -0.399899 5.76233 GPRESSAVG: 1921000 12.9277 -9.96713 7.16302 -10.1534 -2.89171 -0.37583 6.41936 -0.208744 5.55271 TIMING: 1921000 CPU: 4996.81, 0.00259348/step Wall: 4996.81, 0.00259348/step, 5.82021 hours remaining, 204.644531 MB of memory in use. ENERGY: 1921000 627.0384 1901.3734 1829.2606 111.9441 -212612.7861 18000.3642 0.0000 0.0000 34634.7886 -155508.0168 299.8360 -190142.8054 -155405.4425 299.6484 106.7184 141.7435 561632.3794 5.2421 5.1962 PRESSURE: 1922000 98.6822 75.594 85.5564 75.5942 88.5633 79.857 85.5576 79.8567 193.056 GPRESSURE: 1922000 128.75 60.6291 100.145 82.5218 66.4321 -63.4757 119.46 49.3305 273.936 PRESSAVG: 1922000 -2.9973 -22.3018 14.315 -22.3018 -5.7117 8.22065 14.315 8.22067 8.28527 GPRESSAVG: 1922000 -2.9498 -22.4536 14.3167 -22.3804 -5.58325 8.26121 14.668 8.1389 8.08249 TIMING: 1922000 CPU: 4999.4, 0.00259855/step Wall: 4999.4, 0.00259855/step, 5.83085 hours remaining, 204.644531 MB of memory in use. ENERGY: 1922000 619.4254 1882.0567 1825.3205 114.9348 -212947.7070 18308.1561 0.0000 0.0000 34547.7132 -155650.1003 299.0822 -190197.8134 -155552.0367 299.7436 126.7671 156.3727 560037.5128 -0.1412 -0.1502 PRESSURE: 1923000 62.6049 -39.1871 -56.8964 -39.1879 53.8706 50.9948 -56.8971 50.9951 -57.425 GPRESSURE: 1923000 89.7448 -33.0668 -69.7191 -74.5229 93.2021 44.169 -16.3642 11.0786 -12.419 PRESSAVG: 1923000 -24.7327 -26.3149 -26.4433 -26.3149 -12.7737 -23.4166 -26.4432 -23.4165 32.6242 GPRESSAVG: 1923000 -24.8585 -25.9452 -26.8068 -26.3729 -12.878 -23.3341 -26.5164 -23.5615 32.9275 TIMING: 1923000 CPU: 5002, 0.0025984/step Wall: 5002, 0.0025984/step, 5.8298 hours remaining, 204.644531 MB of memory in use. ENERGY: 1923000 654.4488 1870.2024 1845.5480 112.3058 -212893.5219 18265.0814 0.0000 0.0000 34552.0192 -155593.9165 299.1195 -190145.9357 -155496.9180 299.2915 19.6835 56.8427 562682.6815 -1.6274 -1.6030 PRESSURE: 1924000 -114.545 -127.09 120.389 -127.09 -108.871 -107.008 120.389 -107.007 108.822 GPRESSURE: 1924000 -74.9182 -225.342 44.2241 -13.6017 -57.9966 -24.8678 121.423 -199.91 115.329 PRESSAVG: 1924000 24.0698 1.10184 4.42688 1.10182 -6.95064 11.5353 4.42688 11.5353 0.169788 GPRESSAVG: 1924000 24.1451 0.733791 5.11048 1.2617 -7.17738 11.358 4.31131 11.7237 0.0423953 TIMING: 1924000 CPU: 5004.58, 0.00257971/step Wall: 5004.58, 0.00257971/step, 5.78715 hours remaining, 204.644531 MB of memory in use. ENERGY: 1924000 656.8061 1889.3012 1846.4060 99.0508 -212806.8076 18055.8458 0.0000 0.0000 34270.7357 -155988.6619 296.6844 -190259.3976 -155892.6964 298.4223 -38.1981 -5.8620 562013.2055 5.7630 5.6700 LDB: ============= START OF LOAD BALANCING ============== 5008.61 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5008.61 LDB: =============== DONE WITH MIGRATION ================ 5008.61 LDB: ============= START OF LOAD BALANCING ============== 5008.87 LDB: Largest compute 5785 load 0.023826 is 19.9% of average load 0.119508 LDB: Average compute 0.001361 is 1.1% of average load 0.119508 LDB: TIME 5008.87 LOAD: AVG 0.119508 MAX 0.176369 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.73 MB LDB: TIME 5008.87 LOAD: AVG 0.119508 MAX 0.176369 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.84 MB LDB: TIME 5008.87 LOAD: AVG 0.119508 MAX 0.176369 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5008.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5008.88 PRESSURE: 1925000 92.4682 -76.9675 -61.7699 -76.9678 -131.316 -13.9093 -61.7694 -13.9105 134.169 GPRESSURE: 1925000 86.5175 -45.8363 -25.1203 -91.1508 -59.9576 -21.5726 -141.61 -37.9656 171.212 PRESSAVG: 1925000 -12.4607 11.5955 -18.7692 11.5955 -20.8504 1.21685 -18.7692 1.21687 30.1028 GPRESSAVG: 1925000 -12.5284 11.7182 -19.194 11.4752 -20.7824 2.0196 -18.5808 0.828218 30.085 TIMING: 1925000 CPU: 5007.18, 0.00259488/step Wall: 5007.18, 0.00259488/step, 5.82045 hours remaining, 203.675781 MB of memory in use. ENERGY: 1925000 602.3245 1901.1897 1829.9928 106.1949 -213409.6630 18334.0235 0.0000 0.0000 34295.3530 -156340.5847 296.8975 -190635.9376 -156249.2459 298.5473 31.7735 65.9240 561634.2603 -1.0695 -1.0752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1925000 WRITING COORDINATES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1926000 47.4988 81.7795 69.8961 81.7807 -24.9444 -9.2824 69.8975 -9.28373 -18.5475 GPRESSURE: 1926000 102.689 49.7727 7.42733 75.3054 26.3287 -4.35257 168.88 -52.4758 -20.3656 PRESSAVG: 1926000 33.7097 10.0249 -13.1348 10.0249 -21.0509 -11.6478 -13.1348 -11.6478 -14.7705 GPRESSAVG: 1926000 33.4442 9.95595 -13.1817 10.3063 -21.1223 -11.7192 -12.7568 -11.5218 -14.7081 TIMING: 1926000 CPU: 5009.79, 0.00261073/step Wall: 5009.79, 0.00261073/step, 5.8553 hours remaining, 203.675781 MB of memory in use. ENERGY: 1926000 645.0871 1817.3230 1841.4086 112.1890 -212834.9355 18172.5638 0.0000 0.0000 34619.3259 -155627.0382 299.7022 -190246.3641 -155527.3355 298.8919 1.3356 36.2173 562732.0403 -0.7039 -0.7954 PRESSURE: 1927000 136.497 104.169 -70.1843 104.169 33.7197 82.974 -70.1848 82.9749 -274.002 GPRESSURE: 1927000 202.398 62.0774 -102.491 60.1975 22.3683 -8.58767 21.7685 158.283 -235.555 PRESSAVG: 1927000 36.0202 3.60683 31.5178 3.60685 -6.68214 -18.869 31.5178 -18.869 -8.96982 GPRESSAVG: 1927000 35.9611 3.31914 31.3758 3.53853 -6.69152 -19.4205 31.8108 -18.1662 -9.16214 TIMING: 1927000 CPU: 5012.38, 0.00259268/step Wall: 5012.38, 0.00259268/step, 5.81409 hours remaining, 203.675781 MB of memory in use. ENERGY: 1927000 649.0490 1849.2015 1798.4592 109.6644 -212886.2623 18205.0602 0.0000 0.0000 34342.8902 -155931.9377 297.3090 -190274.8279 -155838.1316 299.2238 -34.5951 -3.5961 562821.1506 6.7894 6.7025 PRESSURE: 1928000 3.00836 -34.6325 22.0616 -34.6315 184.665 -166.434 22.062 -166.433 -50.5191 GPRESSURE: 1928000 73.7684 -8.58716 7.33961 -29.4936 190.672 -101.05 22.0395 -218.993 -24.0321 PRESSAVG: 1928000 15.0166 14.2866 -13.1041 14.2867 -7.07452 0.0991774 -13.1042 0.0991869 -21.444 GPRESSAVG: 1928000 14.9564 14.4731 -13.1468 14.3548 -7.18298 0.670591 -13.3951 -0.453747 -21.2546 TIMING: 1928000 CPU: 5014.97, 0.00258521/step Wall: 5014.97, 0.00258521/step, 5.79662 hours remaining, 203.675781 MB of memory in use. ENERGY: 1928000 705.2545 1873.4897 1832.9830 104.9385 -213387.0385 18400.0814 0.0000 0.0000 34528.7349 -155941.5563 298.9179 -190470.2912 -155845.4305 299.1676 45.7182 80.1361 561347.1923 -4.5007 -4.4937 LDB: ============= START OF LOAD BALANCING ============== 5018.99 LDB: ============== END OF LOAD BALANCING =============== 5018.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5018.99 LDB: ============= START OF LOAD BALANCING ============== 5019.25 LDB: Largest compute 5785 load 0.022548 is 18.9% of average load 0.119441 LDB: Average compute 0.001360 is 1.1% of average load 0.119441 LDB: TIME 5019.25 LOAD: AVG 0.119441 MAX 0.176103 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.219 MB LDB: TIME 5019.25 LOAD: AVG 0.119441 MAX 0.176103 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.219 MB LDB: TIME 5019.25 LOAD: AVG 0.119441 MAX 0.176103 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.219 MB LDB: ============== END OF LOAD BALANCING =============== 5019.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5019.26 PRESSURE: 1929000 79.5808 105.552 -168.303 105.552 8.72474 -39.8679 -168.304 -39.8694 -94.1769 GPRESSURE: 1929000 87.4009 107.888 -217.971 96.0756 27.5005 -71.0881 -150.103 15.8163 -20.987 PRESSAVG: 1929000 -23.8767 -15.4834 10.5891 -15.4835 31.3158 -16.7578 10.589 -16.7578 4.79793 GPRESSAVG: 1929000 -23.5001 -15.5252 11.3108 -15.7713 31.4213 -17.1143 10.0468 -16.0936 4.60476 TIMING: 1929000 CPU: 5017.56, 0.00259689/step Wall: 5017.56, 0.00259689/step, 5.82209 hours remaining, 206.308594 MB of memory in use. ENERGY: 1929000 646.0424 1918.7002 1824.2183 118.5271 -212804.7531 18079.9939 0.0000 0.0000 34389.6936 -155827.5776 297.7142 -190217.2712 -155739.9357 298.9888 -1.9571 31.3048 562231.8726 4.0790 4.1753 PRESSURE: 1930000 -487.168 -155.647 -20.4508 -155.647 -266.61 32.7169 -20.451 32.7148 -76.0665 GPRESSURE: 1930000 -438.709 -220.791 -2.22689 -60.6656 -234.594 25.7897 -44.6774 61.047 -53.1938 PRESSAVG: 1930000 9.71282 -11.2547 -4.28403 -11.2547 -4.757 -24.1554 -4.28396 -24.1554 -19.7312 GPRESSAVG: 1930000 9.36195 -10.9314 -4.80589 -11.1155 -4.62156 -24.3256 -3.99379 -24.5444 -19.5721 TIMING: 1930000 CPU: 5020.15, 0.00259155/step Wall: 5020.15, 0.00259155/step, 5.80939 hours remaining, 206.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930000 632.5483 1932.1473 1871.8440 112.1709 -212781.8305 17885.8735 0.0000 0.0000 34727.0103 -155620.2362 300.6344 -190347.2465 -155526.2692 298.5894 -276.6148 -242.1657 563279.5227 -4.9251 -4.9439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1930000 WRITING COORDINATES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1931000 -19.3409 121.95 47.3351 121.948 61.2248 42.8178 47.3347 42.8168 -174.183 GPRESSURE: 1931000 27.0884 209.244 147.153 73.7746 117.887 78.2341 33.0843 18.2492 -170.75 PRESSAVG: 1931000 10.6749 -23.3524 -2.53079 -23.3524 -1.51589 -23.6416 -2.5308 -23.6416 -19.9314 GPRESSAVG: 1931000 10.7346 -23.4109 -2.3428 -23.2507 -1.77457 -23.2067 -2.96376 -24.0675 -19.7308 TIMING: 1931000 CPU: 5024.17, 0.00401705/step Wall: 5024.17, 0.00401705/step, 9.00376 hours remaining, 206.308594 MB of memory in use. ENERGY: 1931000 640.3741 1940.7968 1824.5945 111.7434 -212518.8852 18097.7627 0.0000 0.0000 34706.0587 -155197.5549 300.4530 -189903.6136 -155104.4705 299.8515 -44.0997 -8.5914 562993.4854 -3.5908 -3.5903 PRESSURE: 1932000 -70.2998 -48.3159 60.2132 -48.316 -152.029 7.85618 60.2126 7.85593 -231.319 GPRESSURE: 1932000 -2.7277 33.1774 25.8478 -99.9755 -102.196 5.4135 88.9165 27.1355 -249.938 PRESSAVG: 1932000 6.37148 -22.7806 27.8392 -22.7806 19.3017 -0.00816953 27.8392 -0.0081883 -21.1196 GPRESSAVG: 1932000 6.32214 -23.1118 27.9922 -22.7682 19.4933 -0.0230238 27.9419 0.16629 -21.3881 TIMING: 1932000 CPU: 5026.77, 0.00260101/step Wall: 5026.77, 0.00260101/step, 5.82915 hours remaining, 206.308594 MB of memory in use. ENERGY: 1932000 622.5599 1854.2350 1834.8706 116.7072 -212402.6188 17852.7172 0.0000 0.0000 34359.8439 -155761.6849 297.4558 -190121.5288 -155672.1012 299.3603 -151.2162 -118.2872 562855.9259 1.5179 1.4758 LDB: ============= START OF LOAD BALANCING ============== 5030.8 LDB: ============== END OF LOAD BALANCING =============== 5030.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5030.8 LDB: ============= START OF LOAD BALANCING ============== 5031.06 LDB: Largest compute 5796 load 0.022250 is 18.6% of average load 0.119471 LDB: Average compute 0.001359 is 1.1% of average load 0.119471 LDB: TIME 5031.06 LOAD: AVG 0.119471 MAX 0.175901 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.691 MB LDB: TIME 5031.06 LOAD: AVG 0.119471 MAX 0.175901 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: TIME 5031.06 LOAD: AVG 0.119471 MAX 0.175901 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5031.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5031.07 PRESSURE: 1933000 -197.381 -156.755 -66.6115 -156.754 -187.808 -20.4552 -66.6118 -20.4548 -373.061 GPRESSURE: 1933000 -153.429 -117.349 -93.3061 -183.542 -196.025 -63.7473 -61.9639 43.8666 -303.906 PRESSAVG: 1933000 18.8055 -1.34493 26.6947 -1.34496 5.47776 23.7376 26.6947 23.7375 -17.0293 GPRESSAVG: 1933000 18.94 -0.974844 26.7738 -1.37679 5.38032 23.2465 26.8994 24.1669 -16.8327 TIMING: 1933000 CPU: 5029.38, 0.00260748/step Wall: 5029.38, 0.00260748/step, 5.84292 hours remaining, 205.335938 MB of memory in use. ENERGY: 1933000 654.6375 1875.9097 1823.7636 101.0620 -212798.1055 18005.5454 0.0000 0.0000 34566.3991 -155770.7883 299.2440 -190337.1874 -155675.3812 299.4412 -252.7501 -217.7866 564574.4497 2.4180 2.4959 PRESSURE: 1934000 -279.44 50.9779 113.008 50.9766 -142.255 35.6482 113.007 35.6478 -96.2859 GPRESSURE: 1934000 -209.219 78.9326 86.5212 12.382 -136.874 -2.48447 138.792 67.0342 -70.1105 PRESSAVG: 1934000 11.7433 -2.07644 -2.76144 -2.07644 -7.40331 19.6868 -2.76144 19.6869 4.30603 GPRESSAVG: 1934000 11.7776 -2.02777 -2.66008 -2.16838 -7.543 20.2297 -2.61852 19.1649 4.27094 TIMING: 1934000 CPU: 5031.96, 0.00258435/step Wall: 5031.96, 0.00258435/step, 5.79038 hours remaining, 205.539062 MB of memory in use. ENERGY: 1934000 621.5051 1913.3457 1844.3042 107.9517 -212762.3676 17942.3565 0.0000 0.0000 34645.8834 -155687.0211 299.9321 -190332.9045 -155592.3610 299.6655 -172.6604 -138.7345 561231.4332 2.8820 2.8352 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1935000 WRITING COORDINATES TO RESTART FILE AT STEP 1935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1935000 -267.025 -44.8339 -43.757 -44.8339 -283.002 -75.8666 -43.7576 -75.8675 -314.49 GPRESSURE: 1935000 -276.683 -65.6278 -31.4869 -64.3017 -204.4 -40.2466 -126.449 -83.6625 -285.33 PRESSAVG: 1935000 -16.7135 19.008 -5.6875 19.008 29.1853 -4.33968 -5.68747 -4.33967 2.54505 GPRESSAVG: 1935000 -16.9551 19.0121 -5.65409 18.9045 29.558 -4.47458 -5.89466 -4.26955 2.40599 TIMING: 1935000 CPU: 5034.57, 0.00260272/step Wall: 5034.57, 0.00260272/step, 5.8308 hours remaining, 205.664062 MB of memory in use. ENERGY: 1935000 665.5366 1878.1100 1811.3130 112.6968 -212376.4753 17872.8123 0.0000 0.0000 34419.5321 -155616.4745 297.9725 -190036.0066 -155514.3865 299.4443 -288.1722 -255.4709 563251.3419 5.0056 5.0030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1935000 PRESSURE: 1936000 25.6659 170.137 -3.6572 170.136 -87.4091 0.60456 -3.65779 0.603806 -379.774 GPRESSURE: 1936000 26.5934 173.51 -51.6507 146.775 -52.2387 -37.6382 7.88083 -2.2938 -312.782 PRESSAVG: 1936000 -30.801 10.671 1.92613 10.671 -8.50449 9.94921 1.92617 9.94922 32.0698 GPRESSAVG: 1936000 -30.723 10.864 2.34553 10.5768 -8.74544 9.75469 1.68478 10.0238 32.3072 TIMING: 1936000 CPU: 5037.15, 0.00258697/step Wall: 5037.15, 0.00258697/step, 5.79482 hours remaining, 205.664062 MB of memory in use. ENERGY: 1936000 611.5620 1909.4013 1828.8016 113.0612 -212530.2605 17944.9312 0.0000 0.0000 34683.5957 -155438.9076 300.2586 -190122.5033 -155350.2950 300.4153 -147.1725 -112.8090 564177.4209 -2.4119 -2.3871 LDB: ============= START OF LOAD BALANCING ============== 5041.18 LDB: ============== END OF LOAD BALANCING =============== 5041.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5041.18 LDB: ============= START OF LOAD BALANCING ============== 5041.44 LDB: Largest compute 5785 load 0.022656 is 19.0% of average load 0.119477 LDB: Average compute 0.001363 is 1.1% of average load 0.119477 LDB: TIME 5041.45 LOAD: AVG 0.119477 MAX 0.173542 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.312 MB LDB: TIME 5041.45 LOAD: AVG 0.119477 MAX 0.173542 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.5 MB LDB: TIME 5041.45 LOAD: AVG 0.119477 MAX 0.173542 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.5 MB LDB: ============== END OF LOAD BALANCING =============== 5041.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5041.45 PRESSURE: 1937000 -184.039 -36.1759 -132.729 -36.1748 -95.7374 61.5179 -132.728 61.5181 -102.49 GPRESSURE: 1937000 -162.604 7.34266 -75.842 -78.4427 -83.1376 34.3671 -208.042 -22.9441 -42.1119 PRESSAVG: 1937000 -7.64931 -7.72121 -12.5694 -7.72117 1.01823 -2.56424 -12.5694 -2.56435 2.68273 GPRESSAVG: 1937000 -7.42131 -8.18602 -12.6158 -7.39327 1.15741 -2.77099 -12.4335 -2.85568 2.59172 TIMING: 1937000 CPU: 5039.76, 0.00260541/step Wall: 5039.76, 0.00260541/step, 5.8354 hours remaining, 204.640625 MB of memory in use. ENERGY: 1937000 630.5832 1899.1024 1819.3328 108.2433 -212346.8853 17827.5255 0.0000 0.0000 34750.2615 -155311.8367 300.8357 -190062.0982 -155219.2802 300.3130 -127.4222 -95.9511 563464.2872 -1.3161 -1.2241 PRESSURE: 1938000 -121.833 211.91 59.8647 211.91 -141.225 -116.507 59.8649 -116.507 60.7696 GPRESSURE: 1938000 -93.7989 321.731 42.2582 175.091 -88.6695 -126.966 47.3859 -122.987 82.2287 PRESSAVG: 1938000 8.2161 7.60085 24.0074 7.60086 -28.8623 18.3013 24.0074 18.3012 1.44467 GPRESSAVG: 1938000 8.15781 8.06478 23.5536 7.19351 -28.9963 18.5023 24.1239 18.5471 1.29482 TIMING: 1938000 CPU: 5042.34, 0.00258422/step Wall: 5042.34, 0.00258422/step, 5.78722 hours remaining, 204.843750 MB of memory in use. ENERGY: 1938000 638.9373 1905.5089 1846.0612 106.7367 -212412.6659 17878.6624 0.0000 0.0000 34714.6470 -155322.1125 300.5274 -190036.7595 -155231.5195 299.8514 -67.4294 -33.4132 561466.4303 -6.4005 -6.5146 PRESSURE: 1939000 186.792 -90.8286 194.313 -90.8282 24.296 -23.8016 194.314 -23.8029 -100.35 GPRESSURE: 1939000 109.711 -117.122 225.326 -22.5877 49.3445 -22.782 87.6043 -88.9587 49.9937 PRESSAVG: 1939000 40.3328 43.6844 -21.9438 43.6844 -54.8832 -22.1472 -21.9438 -22.1472 40.4179 GPRESSAVG: 1939000 40.2913 43.6098 -21.9308 43.4747 -55.0014 -22.0023 -21.874 -22.7068 40.3076 TIMING: 1939000 CPU: 5044.92, 0.00257739/step Wall: 5044.92, 0.00257739/step, 5.7712 hours remaining, 204.843750 MB of memory in use. ENERGY: 1939000 616.5823 1917.6809 1847.7401 108.0696 -213083.4007 18178.4179 0.0000 0.0000 34734.2809 -155680.6291 300.6973 -190414.9100 -155587.6352 300.0809 36.9128 69.6830 561986.7692 8.6225 8.5325 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1940000 WRITING COORDINATES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1940000 149.24 24.9797 -130.305 24.9788 -292.99 62.3377 -130.305 62.3379 -22.7655 GPRESSURE: 1940000 160.992 15.9468 -61.7462 -83.1273 -242.676 122.62 -142.16 70.1507 29.7925 PRESSAVG: 1940000 7.78543 -6.31755 -13.588 -6.31758 -1.90757 6.99451 -13.5881 6.9945 6.04117 GPRESSAVG: 1940000 7.6499 -6.42506 -13.3573 -6.1677 -1.69449 7.223 -13.9638 7.18436 5.80997 TIMING: 1940000 CPU: 5047.53, 0.0026079/step Wall: 5047.53, 0.0026079/step, 5.83879 hours remaining, 204.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940000 661.1716 1846.7436 1833.0661 103.3318 -212859.8644 18122.1794 0.0000 0.0000 34940.8857 -155352.4863 302.4859 -190293.3719 -155249.9678 300.0768 -55.5051 -17.2974 561869.3985 3.9730 3.9218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1940000 WRITING VELOCITIES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5051.56 LDB: ============== END OF LOAD BALANCING =============== 5051.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5051.57 LDB: ============= START OF LOAD BALANCING ============== 5051.82 LDB: Largest compute 5785 load 0.026093 is 21.8% of average load 0.119545 LDB: Average compute 0.001361 is 1.1% of average load 0.119545 LDB: TIME 5051.83 LOAD: AVG 0.119545 MAX 0.175322 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 5051.83 LOAD: AVG 0.119545 MAX 0.175322 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: TIME 5051.83 LOAD: AVG 0.119545 MAX 0.175322 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5051.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5051.83 PRESSURE: 1941000 -248.858 -66.1517 13.701 -66.1528 -159.315 106.818 13.7001 106.817 -76.8811 GPRESSURE: 1941000 -181.066 -62.6949 23.026 -101.667 -136.572 54.502 -31.2651 81.6507 -56.7073 PRESSAVG: 1941000 -16.5815 -8.57444 -29.0561 -8.57445 -41.5989 -28.5724 -29.0561 -28.5724 45.4436 GPRESSAVG: 1941000 -16.3368 -8.61091 -29.3961 -8.4338 -41.8038 -28.9782 -28.5545 -28.6361 45.2361 TIMING: 1941000 CPU: 5050.14, 0.00260926/step Wall: 5050.14, 0.00260926/step, 5.84112 hours remaining, 204.769531 MB of memory in use. ENERGY: 1941000 632.6148 1906.5287 1834.1995 105.6003 -212833.6392 18104.0721 0.0000 0.0000 34698.5393 -155552.0846 300.3879 -190250.6239 -155457.5494 300.0010 -161.6848 -124.7817 564050.4915 -4.2456 -4.3015 PRESSURE: 1942000 -165.02 160.148 163.07 160.148 -66.6921 88.058 163.071 88.0595 158.578 GPRESSURE: 1942000 -174.775 120.779 168.121 125.01 12.3636 63.4873 210.567 89.1082 183.008 PRESSAVG: 1942000 -21.2531 -18.0839 -12.2451 -18.0839 14.8613 4.33785 -12.2451 4.33787 9.24211 GPRESSAVG: 1942000 -21.5683 -17.6151 -12.2336 -17.9365 14.9419 4.70018 -12.4375 4.14058 9.404 TIMING: 1942000 CPU: 5052.72, 0.00257788/step Wall: 5052.72, 0.00257788/step, 5.77016 hours remaining, 204.769531 MB of memory in use. ENERGY: 1942000 625.1322 1848.7848 1813.1909 104.9931 -212967.6411 18285.0602 0.0000 0.0000 34635.2536 -155655.2262 299.8401 -190290.4799 -155566.7922 299.7792 -24.3781 6.8657 561766.9185 0.9501 0.9259 PRESSURE: 1943000 59.0799 115.011 87.2856 115.011 -23.154 59.3402 87.2857 59.3399 347.996 GPRESSURE: 1943000 84.7728 100.975 124.959 67.6553 34.6272 87.1198 18.0392 24.3062 363.504 PRESSAVG: 1943000 -11.6214 6.62263 4.6978 6.62263 -16.3032 7.41317 4.69777 7.41316 36.3302 GPRESSAVG: 1943000 -11.5047 6.55567 4.53732 6.84551 -16.7715 7.41353 4.90794 7.68363 36.6065 TIMING: 1943000 CPU: 5055.3, 0.00258592/step Wall: 5055.3, 0.00258592/step, 5.78742 hours remaining, 204.769531 MB of memory in use. ENERGY: 1943000 637.2813 1831.1387 1834.0859 116.1996 -212940.7083 18369.4529 0.0000 0.0000 34478.3431 -155674.2069 298.4817 -190152.5500 -155584.4257 299.5154 127.9739 160.9680 561811.4224 2.8019 2.7767 PRESSURE: 1944000 -127.036 -22.3486 -33.7342 -22.35 -120.313 -199.473 -33.7335 -199.473 -75.7752 GPRESSURE: 1944000 -90.935 -47.9868 -67.7498 -61.009 -88.538 -139.719 -102.792 -155.979 -39.3546 PRESSAVG: 1944000 -21.8199 11.5736 11.602 11.5736 -14.2591 -10.4829 11.6019 -10.4829 27.9923 GPRESSAVG: 1944000 -22.2642 11.0517 11.7706 11.6283 -14.0249 -10.3355 11.8444 -10.38 28.0616 TIMING: 1944000 CPU: 5057.88, 0.00258144/step Wall: 5057.88, 0.00258144/step, 5.77669 hours remaining, 204.769531 MB of memory in use. ENERGY: 1944000 620.7393 1866.4812 1843.2390 108.4971 -213148.6240 18181.4857 0.0000 0.0000 34540.8530 -155987.3287 299.0228 -190528.1817 -155891.1495 299.1196 -107.7079 -72.9425 562218.8728 -2.6956 -2.7425 LDB: ============= START OF LOAD BALANCING ============== 5061.9 LDB: ============== END OF LOAD BALANCING =============== 5061.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5061.91 LDB: ============= START OF LOAD BALANCING ============== 5062.17 LDB: Largest compute 5785 load 0.026333 is 22.0% of average load 0.119511 LDB: Average compute 0.001363 is 1.1% of average load 0.119511 LDB: TIME 5062.17 LOAD: AVG 0.119511 MAX 0.175284 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.449 MB LDB: TIME 5062.17 LOAD: AVG 0.119511 MAX 0.175284 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: TIME 5062.17 LOAD: AVG 0.119511 MAX 0.175284 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: ============== END OF LOAD BALANCING =============== 5062.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5062.18 PRESSURE: 1945000 -160.599 -44.8427 121.601 -44.8421 -171.713 -162.279 121.602 -162.279 -302.502 GPRESSURE: 1945000 -152.703 -18.1848 138.652 -77.3921 -152.891 -226.51 149.876 -147.038 -225.319 PRESSAVG: 1945000 64.046 1.75476 -2.00269 1.75475 -20.6486 23.3364 -2.00267 23.3364 -25.5039 GPRESSAVG: 1945000 64.1719 2.30615 -2.1851 1.31408 -20.8121 22.8866 -2.10628 22.864 -25.5723 TIMING: 1945000 CPU: 5060.47, 0.00258482/step Wall: 5060.47, 0.00258482/step, 5.78354 hours remaining, 205.539062 MB of memory in use. ENERGY: 1945000 629.2954 1768.8677 1810.2207 99.9449 -212867.2981 17978.4481 0.0000 0.0000 34456.7271 -156123.7942 298.2945 -190580.5213 -156033.8429 298.4280 -211.6048 -176.9709 563498.6395 5.9645 5.9291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1945000 WRITING COORDINATES TO RESTART FILE AT STEP 1945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1946000 65.0948 75.813 -75.0667 75.8117 -84.3342 -6.76001 -75.0659 -6.75912 -83.2187 GPRESSURE: 1946000 123.762 130.547 -73.9463 79.426 -88.3254 7.214 45.4684 -58.3685 -45.3389 PRESSAVG: 1946000 43.3718 13.1038 -27.4762 13.1039 -44.5836 -13.2639 -27.4761 -13.264 15.6517 GPRESSAVG: 1946000 43.3815 12.615 -27.3509 13.4868 -44.5353 -13.125 -27.5335 -13.1607 15.6557 TIMING: 1946000 CPU: 5063.13, 0.00266088/step Wall: 5063.13, 0.00266088/step, 5.95298 hours remaining, 205.539062 MB of memory in use. ENERGY: 1946000 649.4895 1879.3705 1840.7746 99.2963 -212664.8378 18100.9331 0.0000 0.0000 34402.2040 -155692.7699 297.8225 -190094.9739 -155595.6553 298.4267 -34.1527 -3.3009 562286.5012 4.8133 4.8340 PRESSURE: 1947000 163.581 74.7517 106.361 74.7516 -507.541 -171.684 106.361 -171.685 -72.9847 GPRESSURE: 1947000 152.302 52.6617 119.505 99.7639 -431.821 -124.429 85.2122 -220.275 -35.9105 PRESSAVG: 1947000 6.56709 -16.3538 47.8502 -16.3538 18.1887 15.4116 47.8502 15.4116 -3.20829 GPRESSAVG: 1947000 6.47473 -16.2885 47.6382 -15.8708 18.3888 15.3637 47.586 15.7047 -3.13827 TIMING: 1947000 CPU: 5065.71, 0.00258247/step Wall: 5065.71, 0.00258247/step, 5.77684 hours remaining, 205.539062 MB of memory in use. ENERGY: 1947000 647.5325 1875.8725 1829.0265 105.8854 -212437.8963 17920.4257 0.0000 0.0000 34477.6995 -155581.4543 298.4761 -190059.1538 -155491.7854 299.2768 -138.9813 -105.1431 563637.3902 7.1825 7.2418 PRESSURE: 1948000 -149.445 80.9389 102.118 80.9384 24.2117 -182.928 102.119 -182.929 127.98 GPRESSURE: 1948000 -98.2874 75.2061 36.6063 26.8308 58.5399 -214.514 112.238 -142.995 138.696 PRESSAVG: 1948000 4.933 13.0326 16.4213 13.0326 16.4667 8.78257 16.4213 8.78255 -23.011 GPRESSAVG: 1948000 5.09648 13.2009 16.2595 12.6737 16.5241 8.59595 17.165 8.7272 -23.1102 TIMING: 1948000 CPU: 5068.3, 0.00258845/step Wall: 5068.3, 0.00258845/step, 5.78951 hours remaining, 205.539062 MB of memory in use. ENERGY: 1948000 649.7762 1799.7978 1820.0383 97.7099 -212770.8353 18098.9142 0.0000 0.0000 34452.1643 -155852.4346 298.2550 -190304.5989 -155756.4172 299.1458 0.9156 32.9829 562305.8203 -0.5371 -0.4965 LDB: ============= START OF LOAD BALANCING ============== 5072.32 LDB: ============== END OF LOAD BALANCING =============== 5072.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5072.32 LDB: ============= START OF LOAD BALANCING ============== 5072.58 LDB: Largest compute 5785 load 0.024234 is 20.3% of average load 0.119561 LDB: Average compute 0.001362 is 1.1% of average load 0.119561 LDB: TIME 5072.58 LOAD: AVG 0.119561 MAX 0.173209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.895 MB LDB: TIME 5072.59 LOAD: AVG 0.119561 MAX 0.173209 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.895 MB LDB: TIME 5072.59 LOAD: AVG 0.119561 MAX 0.173209 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5072.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5072.59 PRESSURE: 1949000 202.286 -69.7424 46.6819 -69.7427 160.852 49.7165 46.6822 49.7173 62.7561 GPRESSURE: 1949000 259.215 2.34925 -22.6616 -111.427 144.097 54.7133 96.256 8.39366 115.391 PRESSAVG: 1949000 -18.238 20.8072 1.55578 20.8072 -18.1012 12.1103 1.55579 12.1102 24.4064 GPRESSAVG: 1949000 -18.0787 21.1491 1.54553 20.821 -18.4263 13.1992 1.53937 11.5718 24.3118 TIMING: 1949000 CPU: 5070.89, 0.00259447/step Wall: 5070.89, 0.00259447/step, 5.80223 hours remaining, 204.769531 MB of memory in use. ENERGY: 1949000 652.6516 1842.1505 1839.3908 111.0167 -213347.0173 18410.0815 0.0000 0.0000 34442.0211 -156049.7051 298.1672 -190491.7262 -155950.2575 298.5892 141.9645 172.9009 562365.7867 -3.9776 -4.0644 PRESSURE: 1950000 -348.234 -30.6896 -23.0333 -30.6891 -169.169 -91.6793 -23.0325 -91.6787 -34.8934 GPRESSURE: 1950000 -268.177 -46.5335 -48.3636 33.0554 -156.412 -121.877 -14.1009 -88.916 -27.8423 PRESSAVG: 1950000 -26.2545 24.5098 0.439895 24.5098 -18.452 22.1497 0.439912 22.1498 44.2729 GPRESSAVG: 1950000 -26.2253 24.2038 0.988317 24.2341 -18.418 21.6093 0.18903 22.2443 44.1445 TIMING: 1950000 CPU: 5073.48, 0.00258255/step Wall: 5073.48, 0.00258255/step, 5.77488 hours remaining, 204.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950000 666.5606 1936.9407 1821.0394 106.9003 -213445.7109 18149.5239 0.0000 0.0000 34522.4171 -156242.3289 298.8632 -190764.7460 -156145.6149 298.1464 -184.0987 -150.8104 560661.4839 -0.1445 -0.1663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1950000 WRITING COORDINATES TO RESTART FILE AT STEP 1950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1951000 138.48 -40.587 41.7365 -40.5863 158.208 -7.03827 41.7357 -7.03927 141.984 GPRESSURE: 1951000 125.456 -60.7249 39.3451 36.6516 208.551 4.51925 11.5705 14.9139 200.053 PRESSAVG: 1951000 14.9532 4.69217 27.5055 4.6922 -15.0452 4.68929 27.5055 4.6893 -12.7884 GPRESSAVG: 1951000 14.7735 4.81938 27.1491 5.10225 -15.0258 5.11972 27.137 5.08469 -12.6864 TIMING: 1951000 CPU: 5076.12, 0.00264396/step Wall: 5076.12, 0.00264396/step, 5.91145 hours remaining, 205.031250 MB of memory in use. ENERGY: 1951000 633.1791 1884.6216 1842.1355 109.5180 -213615.2002 18380.8955 0.0000 0.0000 34537.9721 -156226.8785 298.9979 -190764.8505 -156130.2494 298.2478 146.2241 178.0199 560531.0954 -4.2934 -4.3129 PRESSURE: 1952000 -294.256 88.7511 26.8659 88.7518 -151.768 0.0654223 26.8657 0.0669934 -50.3555 GPRESSURE: 1952000 -251.092 16.7508 21.4497 78.4827 -102.358 48.0873 22.8117 -58.4413 -43.5322 PRESSAVG: 1952000 -38.0375 7.59674 -4.91188 7.59674 26.4697 16.092 -4.9119 16.092 5.01471 GPRESSAVG: 1952000 -38.078 7.60426 -4.9328 7.1641 26.6483 15.7521 -4.37121 15.64 4.94796 TIMING: 1952000 CPU: 5078.7, 0.00257724/step Wall: 5078.7, 0.00257724/step, 5.76156 hours remaining, 205.031250 MB of memory in use. ENERGY: 1952000 633.5133 1887.9718 1836.1102 103.3794 -212662.1204 17834.8566 0.0000 0.0000 34387.4579 -155978.8311 297.6949 -190366.2891 -155890.7769 298.5250 -165.4597 -132.3274 562251.4556 -2.1844 -2.1606 LDB: ============= START OF LOAD BALANCING ============== 5082.72 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5082.72 LDB: =============== DONE WITH MIGRATION ================ 5082.72 LDB: ============= START OF LOAD BALANCING ============== 5082.98 LDB: Largest compute 5785 load 0.025593 is 21.4% of average load 0.119536 LDB: Average compute 0.001362 is 1.1% of average load 0.119536 LDB: TIME 5082.98 LOAD: AVG 0.119536 MAX 0.170458 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.68 MB LDB: TIME 5082.98 LOAD: AVG 0.119536 MAX 0.170458 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.68 MB LDB: TIME 5082.98 LOAD: AVG 0.119536 MAX 0.170458 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.68 MB LDB: ============== END OF LOAD BALANCING =============== 5082.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5082.99 PRESSURE: 1953000 -305.158 -104.779 108.635 -104.778 -69.328 -25.9631 108.635 -25.9636 -148.05 GPRESSURE: 1953000 -305.207 -78.1994 49.5615 -119.011 -48.8721 -38.82 130.938 7.15562 -67.2474 PRESSAVG: 1953000 14.5456 6.55051 27.8383 6.5505 -11.6269 18.9859 27.8382 18.9858 0.420031 GPRESSAVG: 1953000 14.5654 6.30503 27.8137 6.84922 -11.5516 19.0313 27.3332 19.4689 0.327258 TIMING: 1953000 CPU: 5081.28, 0.00258546/step Wall: 5081.28, 0.00258546/step, 5.77922 hours remaining, 205.730469 MB of memory in use. ENERGY: 1953000 616.8538 1894.2323 1873.8775 106.0654 -212915.0146 18076.1648 0.0000 0.0000 34451.0224 -155896.7984 298.2451 -190347.8208 -155807.1956 298.4118 -174.1787 -140.4421 562584.4153 1.1129 1.1137 PRESSURE: 1954000 -193.393 93.563 96.0358 93.5621 -109.384 -162.614 96.0357 -162.616 -27.7561 GPRESSURE: 1954000 -193.811 139.908 130.164 125.697 -65.3834 -177.611 99.0501 -119.723 28.2135 PRESSAVG: 1954000 4.63322 8.57943 11.3822 8.57943 -11.6913 -23.8268 11.3822 -23.8269 -4.33191 GPRESSAVG: 1954000 4.57665 8.59725 11.4885 8.47804 -11.9589 -23.9464 11.4068 -24.0879 -4.47076 TIMING: 1954000 CPU: 5083.87, 0.00258352/step Wall: 5083.87, 0.00258352/step, 5.77416 hours remaining, 205.917969 MB of memory in use. ENERGY: 1954000 659.0868 1951.5052 1839.3706 109.9166 -212846.4872 18139.1808 0.0000 0.0000 34615.0758 -155532.3514 299.6654 -190147.4272 -155428.6634 299.3363 -110.1777 -76.9937 564239.6002 -3.7967 -3.9510 PRESSURE: 1955000 -177.208 -146.952 -13.3666 -146.953 316.505 60.5386 -13.367 60.5373 -101.142 GPRESSURE: 1955000 -110.743 -119.202 25.7216 -145.749 293.761 116.166 -85.838 6.40908 -41.4969 PRESSAVG: 1955000 -18.3516 -11.6558 10.507 -11.6558 -10.4164 -4.89289 10.507 -4.89295 25.6128 GPRESSAVG: 1955000 -18.2176 -12.1408 10.5856 -11.1427 -10.6604 -4.32462 10.4191 -4.9732 25.6369 TIMING: 1955000 CPU: 5086.44, 0.00257728/step Wall: 5086.44, 0.00257728/step, 5.75951 hours remaining, 205.933594 MB of memory in use. ENERGY: 1955000 614.3542 1870.7647 1859.6321 103.2863 -212958.1211 18275.9021 0.0000 0.0000 34672.6500 -155561.5318 300.1638 -190234.1817 -155467.2904 300.1014 12.7183 47.1737 563455.7356 -1.0517 -1.0803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1955000 WRITING COORDINATES TO RESTART FILE AT STEP 1955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1956000 156.882 40.895 -111.623 40.8941 159.088 69.8405 -111.624 69.8405 -112.95 GPRESSURE: 1956000 208.553 9.44141 -85.6249 54.5332 116.793 59.7338 -106.581 46.8087 -20.9863 PRESSAVG: 1956000 -10.8316 -0.860332 14.5541 -0.860307 19.3828 -16.3903 14.554 -16.3903 -20.3302 GPRESSAVG: 1956000 -11.1786 -0.786581 14.4863 -1.05968 19.3797 -16.655 14.4898 -16.213 -20.2905 TIMING: 1956000 CPU: 5089.05, 0.00260567/step Wall: 5089.05, 0.00260567/step, 5.82222 hours remaining, 205.933594 MB of memory in use. ENERGY: 1956000 629.0262 1889.3520 1828.9196 118.3301 -213170.6971 18258.6113 0.0000 0.0000 34773.7831 -155672.6748 301.0393 -190446.4579 -155582.4437 299.4622 67.6732 101.4531 560345.7375 -3.9263 -4.0298 LDB: ============= START OF LOAD BALANCING ============== 5093.08 LDB: ============== END OF LOAD BALANCING =============== 5093.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5093.08 LDB: ============= START OF LOAD BALANCING ============== 5093.34 LDB: Largest compute 5785 load 0.025646 is 21.5% of average load 0.119520 LDB: Average compute 0.001369 is 1.1% of average load 0.119520 LDB: TIME 5093.34 LOAD: AVG 0.11952 MAX 0.169698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 5093.34 LOAD: AVG 0.11952 MAX 0.169698 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: TIME 5093.34 LOAD: AVG 0.11952 MAX 0.169698 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5093.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5093.35 PRESSURE: 1957000 -102.995 228.04 78.9742 228.04 85.2503 -113.169 78.975 -113.168 107.797 GPRESSURE: 1957000 -41.3587 214.311 118.753 256.83 94.651 -86.803 8.1606 -136.184 141.439 PRESSAVG: 1957000 -3.07084 -0.527849 12.1058 -0.527814 24.4423 21.49 12.1059 21.49 -30.6744 GPRESSAVG: 1957000 -3.09953 -0.10879 12.5991 -0.918418 24.4006 21.6252 12.1829 21.024 -30.7199 TIMING: 1957000 CPU: 5091.65, 0.0026031/step Wall: 5091.65, 0.0026031/step, 5.81575 hours remaining, 205.539062 MB of memory in use. ENERGY: 1957000 650.4740 1928.7570 1838.7570 98.1124 -213527.5211 18455.2993 0.0000 0.0000 34632.9106 -155923.2109 299.8198 -190556.1215 -155826.8323 298.6981 30.0173 64.9105 563494.4510 -3.1010 -3.1396 PRESSURE: 1958000 -57.5172 35.4375 -104.45 35.4373 -119.459 31.3041 -104.45 31.3019 -3.71038 GPRESSURE: 1958000 12.1906 38.6116 -120.681 32.6671 -103.47 21.0933 -42.5787 3.72675 4.39605 PRESSAVG: 1958000 -29.3429 3.71811 -3.78376 3.71815 1.0341 5.69358 -3.78372 5.69357 35.3153 GPRESSAVG: 1958000 -29.4217 3.50918 -3.88783 3.79316 1.04879 5.68027 -3.57056 5.59009 35.1531 TIMING: 1958000 CPU: 5094.23, 0.00258024/step Wall: 5094.23, 0.00258024/step, 5.76396 hours remaining, 205.742188 MB of memory in use. ENERGY: 1958000 687.5055 1927.2667 1851.4709 112.7660 -213187.6198 18207.2412 0.0000 0.0000 34597.9766 -155803.3930 299.5173 -190401.3696 -155714.7233 299.6378 -60.2289 -28.9611 560347.7199 2.3355 2.2601 PRESSURE: 1959000 143.213 1.48623 119.203 1.48814 63.9571 -133.941 119.205 -133.941 32.0572 GPRESSURE: 1959000 162.84 -29.5465 189.269 -40.0317 129.91 -115.779 116.079 -110.233 47.5573 PRESSAVG: 1959000 12.0939 8.67322 -32.7424 8.67326 5.57552 1.69687 -32.7424 1.69686 1.20064 GPRESSAVG: 1959000 12.0425 8.53619 -33.4624 8.29282 5.61703 1.77234 -32.8049 1.52949 1.56556 TIMING: 1959000 CPU: 5096.81, 0.00258021/step Wall: 5096.81, 0.00258021/step, 5.76318 hours remaining, 205.742188 MB of memory in use. ENERGY: 1959000 627.8530 1856.9920 1838.2611 106.1364 -213339.7628 18415.6161 0.0000 0.0000 34907.2296 -155587.6746 302.1946 -190494.9042 -155496.9615 299.6033 79.7424 113.4358 562148.5141 6.2900 6.4083 PRESSURE: 1960000 -352.193 -47.2652 24.8502 -47.2657 -92.9744 -64.2287 24.8497 -64.2266 -160.837 GPRESSURE: 1960000 -327.082 -7.08363 86.8096 -64.1657 -40.9252 -151.371 26.866 -2.95454 -151.363 PRESSAVG: 1960000 5.66131 -13.7509 -10.4654 -13.751 2.94156 -0.958705 -10.4654 -0.958676 -15.2076 GPRESSAVG: 1960000 5.62089 -13.788 -10.2916 -13.4217 3.07791 -1.70142 -10.2224 -0.583405 -15.398 TIMING: 1960000 CPU: 5099.39, 0.00257275/step Wall: 5099.39, 0.00257275/step, 5.7458 hours remaining, 205.742188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960000 641.2809 1910.8068 1850.0714 101.6498 -212529.1416 17879.3474 0.0000 0.0000 34765.4251 -155380.5602 300.9670 -190145.9852 -155281.8824 300.0380 -202.0017 -173.1232 562937.1703 -2.2016 -2.2330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1960000 WRITING COORDINATES TO RESTART FILE AT STEP 1960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5103.48 LDB: ============== END OF LOAD BALANCING =============== 5103.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5103.48 LDB: ============= START OF LOAD BALANCING ============== 5103.74 LDB: Largest compute 5785 load 0.025791 is 21.6% of average load 0.119537 LDB: Average compute 0.001371 is 1.1% of average load 0.119537 LDB: TIME 5103.74 LOAD: AVG 0.119537 MAX 0.168626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.336 MB LDB: TIME 5103.74 LOAD: AVG 0.119537 MAX 0.168626 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.449 MB LDB: TIME 5103.74 LOAD: AVG 0.119537 MAX 0.168626 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.449 MB LDB: ============== END OF LOAD BALANCING =============== 5103.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5103.75 PRESSURE: 1961000 -133.236 17.0654 -157.631 17.0669 -118.905 -47.8404 -157.631 -47.8404 -407.655 GPRESSURE: 1961000 -156.676 43.7157 -149.302 59.5547 -80.2066 -42.7754 -121.673 -143.026 -335.965 PRESSAVG: 1961000 31.9635 6.07077 -11.7849 6.07078 21.2426 19.7566 -11.7849 19.7566 -46.4687 GPRESSAVG: 1961000 31.8477 5.66981 -11.4147 6.35028 21.3116 20.7148 -12.0431 19.3887 -46.4562 TIMING: 1961000 CPU: 5102.04, 0.00265659/step Wall: 5102.04, 0.00265659/step, 5.93231 hours remaining, 206.679688 MB of memory in use. ENERGY: 1961000 682.0833 1886.8058 1830.7312 120.8588 -212924.5052 18134.5628 0.0000 0.0000 34690.4763 -155578.9870 300.3181 -190269.4633 -155482.3404 300.8644 -219.9323 -190.9491 563099.5771 2.2458 2.2344 PRESSURE: 1962000 166.726 -11.8208 19.1428 -11.8197 147.079 81.6822 19.1415 81.6846 -67.454 GPRESSURE: 1962000 185.738 -52.4245 -24.7704 37.7188 183.874 -22.0374 77.6424 67.1857 -31.5728 PRESSAVG: 1962000 -8.5916 -3.98113 -15.7258 -3.98116 1.05192 -28.0944 -15.7258 -28.0944 1.55118 GPRESSAVG: 1962000 -8.37143 -3.62561 -15.7577 -4.49924 0.933888 -28.3284 -15.5698 -27.7899 1.58614 TIMING: 1962000 CPU: 5104.62, 0.00258125/step Wall: 5104.62, 0.00258125/step, 5.76336 hours remaining, 206.679688 MB of memory in use. ENERGY: 1962000 640.5491 1845.0642 1838.2004 117.7839 -212546.9619 18067.8954 0.0000 0.0000 34514.0237 -155523.4452 298.7906 -190037.4688 -155431.4276 299.7659 82.1172 112.6796 562196.6071 -1.9962 -1.9505 PRESSURE: 1963000 -54.5068 63.5377 30.6385 63.5375 -264.529 -54.0306 30.6381 -54.0296 -190.745 GPRESSURE: 1963000 12.7632 122.192 -29.7894 67.2544 -248.787 -13.4271 -19.8161 -64.3761 -171.837 PRESSAVG: 1963000 -21.4296 -2.5655 29.7475 -2.56547 18.9579 -20.2017 29.7475 -20.2017 3.28165 GPRESSAVG: 1963000 -21.3716 -2.52592 29.5448 -2.33575 18.9786 -20.1509 29.4895 -20.2886 3.05671 TIMING: 1963000 CPU: 5107.2, 0.00258053/step Wall: 5107.2, 0.00258053/step, 5.76103 hours remaining, 206.679688 MB of memory in use. ENERGY: 1963000 630.7634 1903.1143 1850.8069 106.3666 -212547.6923 17943.2249 0.0000 0.0000 34557.3959 -155556.0204 299.1660 -190113.4163 -155471.2655 299.1184 -169.9268 -135.9536 565337.4136 0.2700 0.2212 PRESSURE: 1964000 -319.84 -12.2676 -49.2072 -12.2683 -121.279 -251.34 -49.2054 -251.34 -62.4143 GPRESSURE: 1964000 -250.403 48.7625 -178.412 -17.5059 -69.5848 -194.37 -43.7849 -314.88 -93.3511 PRESSAVG: 1964000 -28.2684 17.3908 -27.4222 17.3908 -22.3894 5.07278 -27.4221 5.07272 37.3673 GPRESSAVG: 1964000 -28.1353 17.2861 -27.1498 17.5039 -22.2984 5.54563 -27.2622 5.10982 37.1339 TIMING: 1964000 CPU: 5109.79, 0.00258517/step Wall: 5109.79, 0.00258517/step, 5.77068 hours remaining, 206.679688 MB of memory in use. ENERGY: 1964000 638.7166 1866.6005 1838.6255 110.2702 -212553.3837 17974.7687 0.0000 0.0000 34606.1546 -155518.2476 299.5881 -190124.4022 -155424.9860 299.6909 -167.8445 -137.7795 563146.0914 -4.4302 -4.4333 LDB: ============= START OF LOAD BALANCING ============== 5113.82 LDB: ============== END OF LOAD BALANCING =============== 5113.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5113.82 LDB: ============= START OF LOAD BALANCING ============== 5114.08 LDB: Largest compute 5785 load 0.025395 is 21.2% of average load 0.119534 LDB: Average compute 0.001361 is 1.1% of average load 0.119534 LDB: TIME 5114.08 LOAD: AVG 0.119534 MAX 0.169806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.922 MB LDB: TIME 5114.08 LOAD: AVG 0.119534 MAX 0.169806 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: TIME 5114.08 LOAD: AVG 0.119534 MAX 0.169806 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: ============== END OF LOAD BALANCING =============== 5114.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5114.09 WRITING VELOCITIES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1965000 -181.633 -12.3167 -202.83 -12.3164 -296.032 87.9902 -202.831 87.9899 -125.43 GPRESSURE: 1965000 -164.115 -49.0321 -245.154 -51.3167 -263.113 45.0398 -163.143 108.827 -68.0389 PRESSAVG: 1965000 -47.9702 -3.76573 -30.5223 -3.76573 6.38251 -17.2042 -30.5223 -17.2042 52.698 GPRESSAVG: 1965000 -48.0064 -4.01087 -30.8525 -3.71537 6.44221 -17.8421 -30.6915 -17.0977 52.905 TIMING: 1965000 CPU: 5112.4, 0.00261071/step Wall: 5112.4, 0.00261071/step, 5.82697 hours remaining, 205.367188 MB of memory in use. ENERGY: 1965000 632.6421 1849.3752 1833.5633 95.7474 -212340.9341 17724.0442 0.0000 0.0000 34559.6346 -155645.9272 299.1854 -190205.5618 -155545.9838 299.6408 -201.0316 -165.0887 562321.6437 3.7034 3.7803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1965000 WRITING COORDINATES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1966000 -183.944 90.0679 53.2723 90.0672 -112.483 112.093 53.2717 112.093 75.0621 GPRESSURE: 1966000 -131.648 143.093 141.24 56.127 -63.0015 114.216 -9.65598 139.825 80.0833 PRESSAVG: 1966000 31.687 24.8459 0.597197 24.8459 -24.0552 3.15046 0.597159 3.15042 -9.99892 GPRESSAVG: 1966000 31.8019 25.2289 0.59638 24.7259 -23.9761 3.32791 0.677831 2.92432 -10.2286 TIMING: 1966000 CPU: 5115.01, 0.00260719/step Wall: 5115.01, 0.00260719/step, 5.81837 hours remaining, 205.492188 MB of memory in use. ENERGY: 1966000 643.3487 1874.8706 1830.4090 111.2700 -212608.3054 17942.4835 0.0000 0.0000 34531.7893 -155674.1344 298.9444 -190205.9236 -155577.3342 299.9070 -73.7884 -38.1888 562223.5812 -0.7890 -0.8009 PRESSURE: 1967000 61.2758 28.9639 123.968 28.9645 178.842 -0.398507 123.968 -0.399165 71.932 GPRESSURE: 1967000 73.7212 -75.341 118.92 37.9564 237.26 63.4581 128.811 -26.3439 97.3418 PRESSAVG: 1967000 -18.1297 -5.37622 0.394797 -5.37626 -27.9163 45.6729 0.394775 45.6729 43.2739 GPRESSAVG: 1967000 -18.3294 -5.48664 -0.297931 -5.51844 -27.8467 46.0553 0.445682 45.6535 43.3539 TIMING: 1967000 CPU: 5117.58, 0.00256754/step Wall: 5117.58, 0.00256754/step, 5.72919 hours remaining, 205.492188 MB of memory in use. ENERGY: 1967000 651.0767 1945.7851 1857.2712 116.1388 -213204.0198 18339.4299 0.0000 0.0000 34456.5546 -155837.7635 298.2930 -190294.3181 -155748.7679 298.8888 104.0165 136.1075 561615.4515 -0.9240 -0.9407 PRESSURE: 1968000 -264.095 -106.559 -99.6822 -106.558 -69.3197 -33.6193 -99.6808 -33.6194 25.4108 GPRESSURE: 1968000 -171.458 -93.433 -96.8734 -170.413 -97.9296 -102.978 -14.2834 98.6584 61.675 PRESSAVG: 1968000 -21.0618 -23.9984 13.7726 -23.9985 18.2318 -35.8561 13.7726 -35.856 20.0291 GPRESSAVG: 1968000 -21.0581 -23.7471 14.4004 -24.0288 18.0732 -36.3763 13.5347 -35.4685 20.1964 TIMING: 1968000 CPU: 5120.15, 0.00257977/step Wall: 5120.15, 0.00257977/step, 5.75576 hours remaining, 205.492188 MB of memory in use. ENERGY: 1968000 628.2473 1885.4364 1872.6075 104.6275 -212962.3695 18194.5094 0.0000 0.0000 34351.1731 -155925.7683 297.3807 -190276.9414 -155833.0702 298.8170 -102.6680 -69.2374 565159.2297 5.7330 5.7372 LDB: ============= START OF LOAD BALANCING ============== 5124.18 LDB: ============== END OF LOAD BALANCING =============== 5124.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5124.18 LDB: ============= START OF LOAD BALANCING ============== 5124.44 LDB: Largest compute 5785 load 0.024340 is 20.4% of average load 0.119445 LDB: Average compute 0.001361 is 1.1% of average load 0.119445 LDB: TIME 5124.44 LOAD: AVG 0.119445 MAX 0.171321 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.887 MB LDB: TIME 5124.44 LOAD: AVG 0.119445 MAX 0.171321 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.961 MB LDB: TIME 5124.44 LOAD: AVG 0.119445 MAX 0.171321 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5124.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5124.45 PRESSURE: 1969000 -127.66 -63.8527 126.138 -63.8532 -23.5129 -6.99185 126.138 -6.99129 210.261 GPRESSURE: 1969000 -53.2849 -21.1574 97.36 -104.912 27.6483 47.5994 129.636 -55.5618 179.796 PRESSAVG: 1969000 0.542574 -39.8402 0.644072 -39.8402 7.22853 0.23611 0.644075 0.236058 -5.79496 GPRESSAVG: 1969000 0.628644 -40.0342 0.450523 -40.0748 7.59104 0.233504 1.46792 -0.198211 -6.03019 TIMING: 1969000 CPU: 5122.75, 0.00259144/step Wall: 5122.75, 0.00259144/step, 5.78108 hours remaining, 205.027344 MB of memory in use. ENERGY: 1969000 622.8657 1952.6695 1838.2110 106.1952 -212664.9228 17938.1778 0.0000 0.0000 34338.5571 -155868.2465 297.2715 -190206.8035 -155775.0852 298.7346 19.6962 51.3864 560877.1872 0.6587 0.7298 PRESSURE: 1970000 -159.579 104.576 80.3401 104.577 96.9585 68.524 80.3401 68.5237 39.3873 GPRESSURE: 1970000 -96.5123 94.6957 -20.1221 -10.7841 118.519 96.2863 70.7746 45.326 56.0116 PRESSAVG: 1970000 -9.6874 12.1097 -9.42604 12.1097 9.31137 -4.63775 -9.42605 -4.63779 1.09195 GPRESSAVG: 1970000 -9.56015 11.9284 -9.61522 12.4462 9.17804 -4.6855 -9.87753 -5.00787 1.26803 TIMING: 1970000 CPU: 5125.32, 0.00257106/step Wall: 5125.32, 0.00257106/step, 5.73489 hours remaining, 205.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970000 650.3628 1851.6529 1858.8067 108.2426 -212854.5062 18125.2531 0.0000 0.0000 34550.3265 -155709.8616 299.1048 -190260.1881 -155615.2833 299.2289 -7.7446 26.0061 561241.4532 0.2386 0.2953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1970000 WRITING COORDINATES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1971000 -201.487 -21.0211 0.713891 -21.0213 77.912 2.42767 0.713973 2.42773 101.012 GPRESSURE: 1971000 -158.627 -12.0998 13.5586 -31.2754 62.812 73.9596 -17.8926 -57.679 165.448 PRESSAVG: 1971000 -21.1908 15.2536 0.365679 15.2536 10.2884 -13.9262 0.365668 -13.9262 2.56689 GPRESSAVG: 1971000 -21.1949 15.1239 0.0367074 15.2032 10.4745 -13.6914 0.372612 -13.8777 2.43482 TIMING: 1971000 CPU: 5129.71, 0.00439106/step Wall: 5129.71, 0.00439106/step, 9.79328 hours remaining, 205.152344 MB of memory in use. ENERGY: 1971000 646.3515 1886.5039 1860.1245 110.6117 -213143.8064 18306.1556 0.0000 0.0000 34597.3398 -155736.7194 299.5118 -190334.0592 -155646.9735 299.1185 -7.5209 23.2112 561825.6020 -2.7785 -2.7619 PRESSURE: 1972000 -105.579 -113.746 -141.305 -113.744 -364.205 81.1334 -141.306 81.133 -181.483 GPRESSURE: 1972000 -92.7231 -138.029 -62.88 -91.9943 -294.589 130.064 -193.75 39.8338 -165.076 PRESSAVG: 1972000 -32.6039 30.1197 1.52939 30.1197 35.4866 -28.4183 1.52938 -28.4182 14.3064 GPRESSAVG: 1972000 -32.3801 30.136 1.59983 29.9986 35.474 -28.6134 1.59302 -28.1449 14.1742 TIMING: 1972000 CPU: 5132.29, 0.00257835/step Wall: 5132.29, 0.00257835/step, 5.74972 hours remaining, 205.152344 MB of memory in use. ENERGY: 1972000 660.5304 1901.8348 1852.7841 101.8459 -212425.1828 17838.5571 0.0000 0.0000 34645.4481 -155424.1823 299.9283 -190069.6304 -155330.6383 299.7041 -217.0889 -184.1294 562995.0088 5.7297 5.7560 LDB: ============= START OF LOAD BALANCING ============== 5136.31 LDB: ============== END OF LOAD BALANCING =============== 5136.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5136.31 LDB: ============= START OF LOAD BALANCING ============== 5136.57 LDB: Largest compute 5785 load 0.024573 is 20.6% of average load 0.119497 LDB: Average compute 0.001363 is 1.1% of average load 0.119497 LDB: TIME 5136.58 LOAD: AVG 0.119497 MAX 0.176036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.605 MB LDB: TIME 5136.58 LOAD: AVG 0.119497 MAX 0.176036 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.605 MB LDB: TIME 5136.58 LOAD: AVG 0.119497 MAX 0.176036 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5136.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5136.58 PRESSURE: 1973000 215.192 -103.729 -23.6757 -103.731 100.843 -126.562 -23.6756 -126.563 60.4424 GPRESSURE: 1973000 208.372 -107.077 -33.8117 -97.5232 141.646 -139.538 6.85115 -105.46 117.565 PRESSAVG: 1973000 7.00029 -1.66288 27.8743 -1.66289 19.9161 9.61114 27.8743 9.61112 -37.9921 GPRESSAVG: 1973000 6.85669 -1.75727 27.881 -1.53535 20.0907 9.8759 27.7049 9.09158 -38.0627 TIMING: 1973000 CPU: 5134.89, 0.00260338/step Wall: 5134.89, 0.00260338/step, 5.80482 hours remaining, 203.472656 MB of memory in use. ENERGY: 1973000 668.1197 1906.3705 1832.2186 109.5323 -212402.2520 18038.0292 0.0000 0.0000 34712.9537 -155135.0280 300.5127 -189847.9817 -155035.9801 300.2753 125.4925 155.8611 560599.5989 -3.6919 -3.7051 PRESSURE: 1974000 202.037 28.0134 -43.0426 28.0138 -65.7354 167.525 -43.0416 167.525 -141.987 GPRESSURE: 1974000 232.872 -9.88447 -102.427 34.6656 3.49438 124.536 13.898 191.345 -136.562 PRESSAVG: 1974000 18.5877 -3.66977 -7.68173 -3.66973 -13.646 2.54961 -7.68173 2.54958 -13.2364 GPRESSAVG: 1974000 18.644 -3.28301 -7.71638 -3.88344 -13.5936 2.34234 -7.5756 2.43742 -13.3132 TIMING: 1974000 CPU: 5137.47, 0.00258264/step Wall: 5137.47, 0.00258264/step, 5.75786 hours remaining, 203.472656 MB of memory in use. ENERGY: 1974000 638.8483 1856.6327 1860.7657 103.1294 -212628.0861 18189.9805 0.0000 0.0000 34592.3816 -155386.3479 299.4689 -189978.7295 -155293.8966 300.4946 -1.8951 33.2678 562102.9619 -2.7649 -2.7542 PRESSURE: 1975000 107.113 -46.0845 -24.1841 -46.084 83.0524 -61.6565 -24.1837 -61.6556 -138.66 GPRESSURE: 1975000 56.9033 -82.7884 -116.848 -96.3128 163.42 -99.5526 26.2198 -44.1163 -72.5311 PRESSAVG: 1975000 35.7195 -17.093 1.21456 -17.093 10.5452 14.4354 1.21454 14.4353 -23.1152 GPRESSAVG: 1975000 35.6402 -17.7248 1.14471 -16.6747 10.3718 14.296 1.00693 15.0877 -22.8637 TIMING: 1975000 CPU: 5140.04, 0.00256892/step Wall: 5140.04, 0.00256892/step, 5.72656 hours remaining, 203.472656 MB of memory in use. ENERGY: 1975000 623.3538 1898.8485 1845.5717 98.4637 -212386.2311 17974.0483 0.0000 0.0000 34642.2805 -155303.6646 299.9009 -189945.9451 -155211.0956 300.0845 17.1685 49.2641 561442.2706 7.7165 7.7161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1975000 WRITING COORDINATES TO RESTART FILE AT STEP 1975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1976000 -13.279 -26.9841 134.824 -26.9842 -131.417 -54.8779 134.825 -54.8788 -153.531 GPRESSURE: 1976000 -12.197 8.18361 151.619 -12.6739 -86.7484 60.816 95.4423 -101.841 -99.0376 PRESSAVG: 1976000 20.4951 -16.4862 -15.6707 -16.4862 14.2711 -1.21597 -15.6707 -1.21595 -11.7355 GPRESSAVG: 1976000 20.7239 -15.9571 -15.5708 -16.4261 14.1629 -1.17009 -16.1623 -1.15986 -11.7312 TIMING: 1976000 CPU: 5142.72, 0.00267495/step Wall: 5142.72, 0.00267495/step, 5.96217 hours remaining, 203.472656 MB of memory in use. ENERGY: 1976000 628.7854 1874.1967 1837.5673 108.5590 -212984.8305 18166.5501 0.0000 0.0000 34822.5742 -155546.5979 301.4617 -190369.1720 -155457.4659 300.4461 -99.4088 -65.9944 563451.3153 7.6769 7.7185 LDB: ============= START OF LOAD BALANCING ============== 5146.75 LDB: ============== END OF LOAD BALANCING =============== 5146.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5146.75 LDB: ============= START OF LOAD BALANCING ============== 5147.01 LDB: Largest compute 5796 load 0.023113 is 19.3% of average load 0.119542 LDB: Average compute 0.001367 is 1.1% of average load 0.119542 LDB: TIME 5147.01 LOAD: AVG 0.119542 MAX 0.175307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.297 MB LDB: TIME 5147.02 LOAD: AVG 0.119542 MAX 0.175307 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.367 MB LDB: TIME 5147.02 LOAD: AVG 0.119542 MAX 0.175307 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.367 MB LDB: ============== END OF LOAD BALANCING =============== 5147.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5147.02 PRESSURE: 1977000 -149.723 -14.3371 52.6645 -14.3366 59.5861 108.966 52.6635 108.967 -41.0391 GPRESSURE: 1977000 -145.672 -58.3575 72.3968 65.3196 122.506 94.1771 -0.858387 118.514 -15.1861 PRESSAVG: 1977000 5.65436 0.944881 18.0468 0.944902 -2.23605 7.1955 18.0467 7.19555 -21.0527 GPRESSAVG: 1977000 5.73577 1.06735 17.9109 0.752594 -2.28356 7.36783 18.332 7.16507 -21.1461 TIMING: 1977000 CPU: 5145.32, 0.00260337/step Wall: 5145.32, 0.00260337/step, 5.8019 hours remaining, 205.597656 MB of memory in use. ENERGY: 1977000 633.3211 1836.8770 1840.8285 100.7310 -213014.2779 18282.7832 0.0000 0.0000 34812.6081 -155507.1289 301.3754 -190319.7370 -155403.3092 300.0068 -43.7253 -12.7840 563184.2723 -5.8781 -5.8980 PRESSURE: 1978000 -180.245 60.2289 -47.058 60.2297 91.5282 142.558 -47.0576 142.559 -109.519 GPRESSURE: 1978000 -119.327 11.0576 -37.4542 127.096 130.871 151.883 -78.9717 165.351 -115.875 PRESSAVG: 1978000 9.22006 -9.5186 39.9558 -9.51862 -12.3722 14.3951 39.9557 14.3951 2.17512 GPRESSAVG: 1978000 9.22843 -9.70606 39.8406 -9.49838 -12.3605 13.837 40.1554 14.4191 2.18775 TIMING: 1978000 CPU: 5147.91, 0.00259282/step Wall: 5147.91, 0.00259282/step, 5.77767 hours remaining, 205.800781 MB of memory in use. ENERGY: 1978000 609.4562 1906.0849 1868.8049 98.5017 -212644.3499 18096.4743 0.0000 0.0000 34464.5986 -155600.4293 298.3627 -190065.0279 -155504.5054 299.8034 -66.0784 -34.7772 564265.9494 -0.3257 -0.3148 PRESSURE: 1979000 -65.2952 105.534 181.365 105.534 -100.917 -32.4932 181.366 -32.4932 -64.2987 GPRESSURE: 1979000 -65.4475 41.0957 143.716 69.3785 -61.793 -120.349 210.438 -8.72217 -3.07061 PRESSAVG: 1979000 -22.9416 10.6506 -9.38054 10.6506 -7.42571 -21.4868 -9.38053 -21.4867 43.036 GPRESSAVG: 1979000 -22.8383 10.6903 -9.46169 10.6335 -7.57588 -21.0862 -9.43654 -21.8415 43.1235 TIMING: 1979000 CPU: 5150.52, 0.0026027/step Wall: 5150.52, 0.0026027/step, 5.79895 hours remaining, 205.800781 MB of memory in use. ENERGY: 1979000 635.2985 1816.0409 1855.8300 109.4187 -212557.8094 17854.2887 0.0000 0.0000 34487.8477 -155799.0848 298.5639 -190286.9325 -155711.7696 298.6860 -76.8370 -43.4370 561916.5951 4.2229 4.2365 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1980000 WRITING COORDINATES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1980000 -261.386 -74.8805 46.6507 -74.8809 -3.41249 26.1257 46.6516 26.1266 -122.614 GPRESSURE: 1980000 -189.127 -121.493 4.32561 -57.826 78.4459 -32.232 81.6059 -19.4363 -189.883 PRESSAVG: 1980000 35.5756 -10.9426 0.663421 -10.9426 -1.11628 5.44845 0.663417 5.44842 -29.4503 GPRESSAVG: 1980000 35.7693 -11.1123 0.841487 -10.7133 -1.24032 5.68882 0.461993 5.18153 -29.6048 TIMING: 1980000 CPU: 5153.15, 0.00263698/step Wall: 5153.15, 0.00263698/step, 5.8746 hours remaining, 205.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980000 651.6890 1824.2018 1844.6054 105.9255 -212658.9653 18065.6671 0.0000 0.0000 34750.0420 -155416.8345 300.8338 -190166.8765 -155318.9768 299.0766 -129.1374 -100.1879 563645.9381 1.6697 1.6414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1980000 LDB: ============= START OF LOAD BALANCING ============== 5157.19 LDB: ============== END OF LOAD BALANCING =============== 5157.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5157.19 LDB: ============= START OF LOAD BALANCING ============== 5157.45 LDB: Largest compute 5785 load 0.023347 is 19.5% of average load 0.119516 LDB: Average compute 0.001362 is 1.1% of average load 0.119516 LDB: TIME 5157.45 LOAD: AVG 0.119516 MAX 0.173594 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 5157.45 LOAD: AVG 0.119516 MAX 0.173594 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: TIME 5157.45 LOAD: AVG 0.119516 MAX 0.173594 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5157.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5157.46 PRESSURE: 1981000 -218.206 -28.7944 49.5422 -28.795 -237.531 -137.58 49.5408 -137.582 -141.62 GPRESSURE: 1981000 -238.338 -37.8294 32.1853 36.0445 -184.98 -122.718 15.8356 -210.367 -72.7975 PRESSAVG: 1981000 33.3238 -5.33264 -24.9517 -5.33264 -3.52751 2.2183 -24.9517 2.21831 1.21372 GPRESSAVG: 1981000 33.0652 -5.33285 -24.766 -5.61219 -3.40989 2.13701 -24.7816 2.35186 1.3322 TIMING: 1981000 CPU: 5155.76, 0.00260823/step Wall: 5155.76, 0.00260823/step, 5.80983 hours remaining, 205.027344 MB of memory in use. ENERGY: 1981000 646.6921 1892.8289 1845.6484 96.4448 -212345.9220 17800.6959 0.0000 0.0000 34350.3313 -155713.2806 297.3735 -190063.6119 -155623.7653 299.4667 -199.1189 -165.3719 561945.1953 10.3367 10.3292 PRESSURE: 1982000 -23.1763 -75.9276 -81.555 -75.9276 -221.206 -42.0768 -81.5563 -42.0762 -13.6174 GPRESSURE: 1982000 68.7612 -101.063 -116.055 -67.0699 -215.152 -166.336 -64.7367 60.6953 -20.4879 PRESSAVG: 1982000 6.51099 -11.2017 33.8679 -11.2017 -13.3334 5.99979 33.868 5.99981 7.72297 GPRESSAVG: 1982000 6.53078 -11.0805 34.226 -11.562 -13.2786 6.34767 33.5471 6.16335 7.97525 TIMING: 1982000 CPU: 5158.34, 0.00257829/step Wall: 5158.34, 0.00257829/step, 5.74242 hours remaining, 205.027344 MB of memory in use. ENERGY: 1982000 637.3748 1926.9946 1815.7412 88.8806 -212856.9689 18208.3644 0.0000 0.0000 34463.8208 -155715.7925 298.3559 -190179.6133 -155626.1860 299.0741 -85.9998 -55.6263 563814.7081 0.3002 0.4092 PRESSURE: 1983000 -457.778 311.577 14.5448 311.577 51.5815 44.2847 14.5454 44.2858 -208.849 GPRESSURE: 1983000 -424.178 308.791 -14.5868 255.338 103.506 10.3392 39.2162 110.951 -199.255 PRESSAVG: 1983000 13.2668 21.4556 30.8661 21.4556 27.1333 25.1505 30.8661 25.1505 -18.9501 GPRESSAVG: 1983000 13.2756 21.0984 30.5184 22.2275 27.1742 24.8568 31.1153 25.2117 -18.9833 TIMING: 1983000 CPU: 5160.92, 0.00258466/step Wall: 5160.92, 0.00258466/step, 5.75589 hours remaining, 205.027344 MB of memory in use. ENERGY: 1983000 631.1427 1819.4933 1850.0879 98.1193 -212170.2310 17723.0385 0.0000 0.0000 34829.3349 -155219.0144 301.5202 -190048.3493 -155127.6860 300.2710 -205.0154 -173.3089 563301.4095 7.1500 7.1555 PRESSURE: 1984000 205.015 7.34556 -53.3685 7.34428 163.252 -1.81165 -53.3687 -1.8116 113.053 GPRESSURE: 1984000 213.651 14.5957 -73.2601 -8.10103 229.007 4.3029 -55.6107 1.20859 119.46 PRESSAVG: 1984000 -9.93625 6.76691 -6.08876 6.76692 4.14588 0.436505 -6.08872 0.436495 15.4977 GPRESSAVG: 1984000 -9.75471 6.99575 -6.0058 6.51804 3.81788 0.124569 -6.3751 0.294971 15.5738 TIMING: 1984000 CPU: 5163.51, 0.00258489/step Wall: 5163.51, 0.00258489/step, 5.7557 hours remaining, 205.027344 MB of memory in use. ENERGY: 1984000 665.4611 1860.0070 1844.0666 106.5668 -212975.4718 18354.8772 0.0000 0.0000 34882.6421 -155261.8510 301.9817 -190144.4931 -155167.6386 300.8039 160.4401 187.3725 561650.4766 3.2358 3.2123 LDB: ============= START OF LOAD BALANCING ============== 5167.54 LDB: ============== END OF LOAD BALANCING =============== 5167.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5167.54 LDB: ============= START OF LOAD BALANCING ============== 5167.8 LDB: Largest compute 5785 load 0.023405 is 19.6% of average load 0.119526 LDB: Average compute 0.001363 is 1.1% of average load 0.119526 LDB: TIME 5167.8 LOAD: AVG 0.119526 MAX 0.17658 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.543 MB LDB: TIME 5167.8 LOAD: AVG 0.119526 MAX 0.17658 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.543 MB LDB: TIME 5167.8 LOAD: AVG 0.119526 MAX 0.17658 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.543 MB LDB: ============== END OF LOAD BALANCING =============== 5167.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5167.81 PRESSURE: 1985000 -38.88 -206.496 22.0279 -206.495 -87.9921 -60.4736 22.0269 -60.471 298.75 GPRESSURE: 1985000 16.8145 -133.949 50.1411 -247.776 -63.3362 -53.5469 -12.5227 -123.117 316.219 PRESSAVG: 1985000 29.2529 4.85012 -12.8501 4.85012 -41.5206 11.1321 -12.85 11.1321 4.85086 GPRESSAVG: 1985000 29.2289 4.43767 -12.8581 4.87745 -41.6792 10.7614 -12.7122 11.377 4.88495 TIMING: 1985000 CPU: 5166.12, 0.00261091/step Wall: 5166.12, 0.00261091/step, 5.8129 hours remaining, 205.476562 MB of memory in use. ENERGY: 1985000 622.1422 1926.2508 1863.8885 110.9051 -212801.4031 18239.5419 0.0000 0.0000 34465.0991 -155573.5755 298.3670 -190038.6746 -155474.3384 300.6594 57.2927 89.8992 563884.4837 -2.4723 -2.5218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1985000 WRITING COORDINATES TO RESTART FILE AT STEP 1985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1986000 -26.0192 17.4515 9.47584 17.4514 -10.5328 197.948 9.47459 197.948 -60.514 GPRESSURE: 1986000 43.3495 -2.05179 -15.7247 -28.9032 -8.63596 164.711 56.9247 158.376 -28.9137 PRESSAVG: 1986000 12.6157 -12.3938 8.61167 -12.3938 25.0814 -1.47168 8.61165 -1.47166 -17.6723 GPRESSAVG: 1986000 12.2378 -12.1549 8.64726 -12.0009 25.5611 -1.1376 8.49327 -1.90358 -17.5987 TIMING: 1986000 CPU: 5168.73, 0.00260652/step Wall: 5168.73, 0.00260652/step, 5.8024 hours remaining, 205.679688 MB of memory in use. ENERGY: 1986000 609.8071 1873.3677 1838.3874 109.3146 -212652.9051 17920.9501 0.0000 0.0000 34728.1203 -155572.9579 300.6440 -190301.0782 -155472.9361 300.0154 -32.3553 1.9333 561743.7610 6.6750 6.7334 PRESSURE: 1987000 -79.3568 -81.5373 281.173 -81.5356 -262.09 190.82 281.174 190.819 -319.618 GPRESSURE: 1987000 -19.5904 -11.8561 238.252 -110.227 -239.403 196.805 293.494 75.105 -309.823 PRESSAVG: 1987000 0.869777 15.616 12.386 15.616 20.5707 -8.40754 12.386 -8.40756 -10.9607 GPRESSAVG: 1987000 1.03844 15.413 12.1069 15.6408 20.5256 -8.81814 12.6476 -8.10549 -10.9366 TIMING: 1987000 CPU: 5171.32, 0.00259721/step Wall: 5171.32, 0.00259721/step, 5.78095 hours remaining, 205.679688 MB of memory in use. ENERGY: 1987000 662.8021 1898.8716 1799.7475 116.7179 -212472.2193 17836.6780 0.0000 0.0000 34402.3837 -155755.0185 297.8241 -190157.4022 -155664.3347 299.6997 -220.3548 -189.6054 561734.5197 3.4933 3.5425 PRESSURE: 1988000 -52.0814 -60.1303 12.1874 -60.1287 -169.03 -5.02296 12.1873 -5.02203 110.855 GPRESSURE: 1988000 -53.2303 -90.4511 -7.71767 -84.874 -130.433 79.0511 31.1804 -116.849 186.539 PRESSAVG: 1988000 -1.76712 -1.35812 1.75435 -1.3581 8.71292 -21.3207 1.75436 -21.3208 11.8585 GPRESSAVG: 1988000 -1.32296 -1.38543 1.57592 -1.40399 8.57015 -21.1175 1.68009 -21.6834 11.7598 TIMING: 1988000 CPU: 5173.91, 0.00258935/step Wall: 5173.91, 0.00258935/step, 5.76275 hours remaining, 205.679688 MB of memory in use. ENERGY: 1988000 660.0889 1912.6285 1818.4910 98.9187 -212996.3103 18096.7150 0.0000 0.0000 34754.7978 -155654.6703 300.8750 -190409.4682 -155561.8379 299.6647 -36.7523 0.9584 561028.1752 6.2681 6.3357 LDB: ============= START OF LOAD BALANCING ============== 5177.94 LDB: ============== END OF LOAD BALANCING =============== 5177.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5177.94 LDB: ============= START OF LOAD BALANCING ============== 5178.19 LDB: Largest compute 5785 load 0.022314 is 18.7% of average load 0.119532 LDB: Average compute 0.001356 is 1.1% of average load 0.119532 LDB: TIME 5178.2 LOAD: AVG 0.119532 MAX 0.173295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 5178.2 LOAD: AVG 0.119532 MAX 0.173295 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.973 MB LDB: TIME 5178.2 LOAD: AVG 0.119532 MAX 0.173295 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.973 MB LDB: ============== END OF LOAD BALANCING =============== 5178.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5178.2 PRESSURE: 1989000 -196.099 104.557 7.70919 104.558 -119.834 -127.563 7.70908 -127.564 26.3409 GPRESSURE: 1989000 -95.7699 33.4154 -68.8661 148.732 -131.641 -130.208 31.5981 -161.384 35.6484 PRESSAVG: 1989000 -4.08158 -4.14205 -0.292365 -4.14205 -6.87863 10.7218 -0.292395 10.7218 30.4503 GPRESSAVG: 1989000 -4.25614 -4.18212 0.504625 -4.0459 -6.98327 10.6699 -0.402103 10.6677 30.7332 TIMING: 1989000 CPU: 5176.52, 0.00260306/step Wall: 5176.52, 0.00260306/step, 5.79254 hours remaining, 204.882812 MB of memory in use. ENERGY: 1989000 633.2784 1878.8328 1837.3114 103.9264 -212895.9260 18113.2884 0.0000 0.0000 34523.8743 -155805.4142 298.8758 -190329.2886 -155704.9912 299.8917 -96.5307 -63.9208 562953.4305 6.4967 6.4979 PRESSURE: 1990000 185.601 1.98653 -47.2712 1.98629 58.7892 -62.2188 -47.2722 -62.2194 79.6734 GPRESSURE: 1990000 186.36 -30.2341 -12.3364 -62.3778 131.84 14.2608 -72.9401 -83.0551 98.8819 PRESSAVG: 1990000 14.6984 -16.7907 -11.6376 -16.7907 -13.9268 -6.26619 -11.6376 -6.26619 -8.35668 GPRESSAVG: 1990000 14.8137 -16.5743 -12.0292 -17.3463 -14.1448 -6.23442 -11.3703 -5.89516 -8.59242 TIMING: 1990000 CPU: 5179.11, 0.00259517/step Wall: 5179.11, 0.00259517/step, 5.77425 hours remaining, 204.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990000 627.1514 1927.3334 1827.7476 119.1832 -213100.0047 18370.0936 0.0000 0.0000 34766.1832 -155462.3123 300.9735 -190228.4955 -155367.1065 299.6015 108.0212 139.0274 562512.0122 -2.5284 -2.6412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1990000 WRITING COORDINATES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1991000 -147.602 31.5298 95.72 31.5301 -52.8895 -64.3174 95.7191 -64.3164 -116.296 GPRESSURE: 1991000 -71.3398 63.6362 145.065 -72.9943 -47.6755 -67.9156 47.5771 -123.99 -96.1228 PRESSAVG: 1991000 -4.39901 -1.06649 0.0453883 -1.0665 34.2503 -25.6041 0.0454057 -25.6042 -7.72942 GPRESSAVG: 1991000 -4.60933 -1.14176 0.0485871 -0.831071 34.3493 -25.595 0.126614 -25.5699 -7.74313 TIMING: 1991000 CPU: 5181.75, 0.00264411/step Wall: 5181.75, 0.00264411/step, 5.88241 hours remaining, 204.953125 MB of memory in use. ENERGY: 1991000 680.2891 1902.0137 1833.4422 107.2378 -212466.7094 17865.6432 0.0000 0.0000 34561.6444 -155516.4390 299.2028 -190078.0834 -155421.4403 299.9633 -105.5960 -71.7127 561499.1459 7.3740 7.3323 PRESSURE: 1992000 -85.6349 171.107 103.52 171.107 217.999 162.001 103.52 162 339.339 GPRESSURE: 1992000 -7.74921 148.768 186.29 197.551 221.025 164.911 79.1165 180.596 365.505 PRESSAVG: 1992000 3.25775 9.6578 8.43685 9.65778 -10.9469 -54.5162 8.43677 -54.5161 18.2716 GPRESSAVG: 1992000 3.36717 9.31029 8.48173 9.9249 -10.8428 -54.6556 8.65483 -54.6695 18.1463 TIMING: 1992000 CPU: 5184.34, 0.00258156/step Wall: 5184.34, 0.00258156/step, 5.74254 hours remaining, 204.953125 MB of memory in use. ENERGY: 1992000 593.1028 1911.4127 1819.2896 114.0385 -213204.7069 18210.4946 0.0000 0.0000 34640.5119 -155915.8569 299.8856 -190556.3688 -155823.0090 299.6602 157.2341 192.9269 560299.8416 3.5275 3.5569 LDB: ============= START OF LOAD BALANCING ============== 5188.36 LDB: ============== END OF LOAD BALANCING =============== 5188.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5188.36 LDB: ============= START OF LOAD BALANCING ============== 5188.62 LDB: Largest compute 5785 load 0.023580 is 19.7% of average load 0.119504 LDB: Average compute 0.001355 is 1.1% of average load 0.119504 LDB: TIME 5188.62 LOAD: AVG 0.119504 MAX 0.174764 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.91 MB LDB: TIME 5188.62 LOAD: AVG 0.119504 MAX 0.174764 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.91 MB LDB: TIME 5188.62 LOAD: AVG 0.119504 MAX 0.174764 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.91 MB LDB: ============== END OF LOAD BALANCING =============== 5188.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5188.63 PRESSURE: 1993000 -94.493 53.0875 8.1 53.0884 196.482 1.91467 8.10012 1.91333 19.8298 GPRESSURE: 1993000 -18.3225 -4.70559 -64.9016 112.822 236.679 -10.637 87.4976 -21.8052 8.52441 PRESSAVG: 1993000 -23.4093 4.2826 -18.9002 4.28261 -16.6891 22.6446 -18.9001 22.6445 44.5492 GPRESSAVG: 1993000 -23.3028 4.67715 -18.985 3.94576 -17.1019 22.915 -19.004 22.0491 44.7145 TIMING: 1993000 CPU: 5186.93, 0.00259818/step Wall: 5186.93, 0.00259818/step, 5.77879 hours remaining, 205.406250 MB of memory in use. ENERGY: 1993000 611.3062 1873.6404 1844.9526 107.7818 -212894.6521 18132.8120 0.0000 0.0000 34610.0517 -155714.1074 299.6219 -190324.1592 -155614.9570 299.1650 40.6062 75.6268 559956.5866 1.4836 1.4366 PRESSURE: 1994000 -30.5348 -113.155 -128.831 -113.154 -56.96 59.758 -128.831 59.7573 -195.2 GPRESSURE: 1994000 -11.1128 -188.291 -139.076 -88.3861 0.0922301 68.7414 -61.3833 142.675 -154.515 PRESSAVG: 1994000 26.5916 -21.5205 -42.1743 -21.5204 -7.95263 3.01091 -42.1743 3.01088 -18.4558 GPRESSAVG: 1994000 26.3495 -22.0736 -41.7349 -21.5507 -7.65895 3.22136 -42.6567 3.17785 -18.6397 TIMING: 1994000 CPU: 5189.54, 0.00260042/step Wall: 5189.54, 0.00260042/step, 5.78304 hours remaining, 205.406250 MB of memory in use. ENERGY: 1994000 656.7340 1848.5008 1858.5567 111.3551 -212810.7569 18227.7861 0.0000 0.0000 34546.3541 -155561.4700 299.0704 -190107.8241 -155468.8242 299.6089 -94.2318 -55.1784 561663.7941 0.0611 0.0170 PRESSURE: 1995000 -56.2877 118.307 48.8499 118.307 7.73835 -42.4864 48.8491 -42.4867 146.623 GPRESSURE: 1995000 -13.3208 46.5328 139.752 174.066 63.5255 -11.71 85.1688 -52.6806 144.58 PRESSAVG: 1995000 5.67145 -16.2895 -10.5738 -16.2895 10.1143 -12.0028 -10.5738 -12.0028 -10.3273 GPRESSAVG: 1995000 5.88204 -16.2852 -10.7083 -15.5951 10.1541 -12.42 -10.7221 -11.7422 -10.4141 TIMING: 1995000 CPU: 5192.14, 0.00260127/step Wall: 5192.14, 0.00260127/step, 5.7842 hours remaining, 205.406250 MB of memory in use. ENERGY: 1995000 641.8313 1812.2096 1846.0437 108.3335 -213084.1412 18217.3801 0.0000 0.0000 34650.5056 -155807.8375 299.9721 -190458.3431 -155710.9677 299.0858 32.6913 64.9282 560573.7855 1.8195 1.8740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1995000 WRITING COORDINATES TO RESTART FILE AT STEP 1995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1996000 -190.006 62.9853 -154.512 62.9858 -60.1637 39.4732 -154.512 39.4734 -181.477 GPRESSURE: 1996000 -165.388 16.0364 -265.943 2.37408 22.8175 33.9605 -49.4297 -21.7613 -184.2 PRESSAVG: 1996000 -19.4384 9.99536 20.748 9.99533 18.0121 6.02519 20.748 6.0252 26.2938 GPRESSAVG: 1996000 -19.9095 10.1115 20.7 9.85605 18.2514 6.28243 21.2371 6.01048 26.5618 TIMING: 1996000 CPU: 5195.05, 0.00291327/step Wall: 5195.05, 0.00291327/step, 6.47718 hours remaining, 205.406250 MB of memory in use. ENERGY: 1996000 613.0014 1915.5270 1872.8848 99.9387 -212389.0752 17945.5142 0.0000 0.0000 34403.3904 -155538.8187 297.8328 -189942.2091 -155444.4036 298.9573 -143.8822 -108.9237 563234.1297 8.2891 8.3012 LDB: ============= START OF LOAD BALANCING ============== 5199.08 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5199.08 LDB: =============== DONE WITH MIGRATION ================ 5199.08 LDB: ============= START OF LOAD BALANCING ============== 5199.34 LDB: Largest compute 5785 load 0.023411 is 19.6% of average load 0.119505 LDB: Average compute 0.001358 is 1.1% of average load 0.119505 LDB: TIME 5199.34 LOAD: AVG 0.119505 MAX 0.17709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.312 MB LDB: TIME 5199.34 LOAD: AVG 0.119505 MAX 0.17709 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.312 MB LDB: TIME 5199.34 LOAD: AVG 0.119505 MAX 0.17709 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5199.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5199.35 PRESSURE: 1997000 -52.4945 -52.136 56.8782 -52.1366 -101.954 -66.3444 56.8781 -66.3431 -47.2869 GPRESSURE: 1997000 -0.145613 -62.7661 122.684 -35.2338 -125.55 -13.7104 16.5074 -54.4758 25.7849 PRESSAVG: 1997000 34.4355 -18.5167 -17.4338 -18.5166 -22.9819 37.0007 -17.4338 37.0007 -3.60979 GPRESSAVG: 1997000 34.619 -18.3576 -17.5398 -18.8591 -23.0458 37.1429 -17.7616 37.2461 -3.68412 TIMING: 1997000 CPU: 5197.65, 0.00260212/step Wall: 5197.65, 0.00260212/step, 5.78466 hours remaining, 206.371094 MB of memory in use. ENERGY: 1997000 658.4490 1927.7084 1835.6992 105.4824 -212840.0153 18025.2870 0.0000 0.0000 34570.8466 -155716.5427 299.2825 -190287.3893 -155619.6159 299.6376 -67.2452 -33.3037 562624.1461 2.6146 2.6297 PRESSURE: 1998000 102.187 53.6818 -25.4842 53.6814 102.495 23.4411 -25.4837 23.4395 42.79 GPRESSURE: 1998000 175.3 155.556 17.4293 22.6553 102.901 64.1716 -19.8434 -27.8726 80.256 PRESSAVG: 1998000 13.8428 -3.72282 46.535 -3.72279 -11.4444 17.8773 46.5349 17.8773 -2.14483 GPRESSAVG: 1998000 13.7419 -3.76601 46.4265 -3.56883 -11.6139 17.8592 46.6263 18.0111 -1.83189 TIMING: 1998000 CPU: 5200.24, 0.00258559/step Wall: 5200.24, 0.00258559/step, 5.7472 hours remaining, 206.371094 MB of memory in use. ENERGY: 1998000 649.7574 1901.4771 1839.7928 105.7186 -212955.7834 18234.0319 0.0000 0.0000 34211.7494 -156013.2562 296.1737 -190225.0056 -155915.4144 298.8706 82.4908 119.4857 560544.4588 0.0845 0.0987 PRESSURE: 1999000 158.727 89.108 52.4396 89.1092 471.871 -65.606 52.4393 -65.6059 240.547 GPRESSURE: 1999000 159.848 61.6173 -8.11527 135.742 476.796 -91.4843 71.4744 -64.6438 318.567 PRESSAVG: 1999000 19.1918 38.0595 -22.0167 38.0594 -28.4622 -0.489033 -22.0167 -0.489045 17.9068 GPRESSAVG: 1999000 19.446 37.8321 -22.1118 38.1556 -28.4714 -0.695681 -22.043 -0.40937 17.9744 TIMING: 1999000 CPU: 5202.83, 0.0025952/step Wall: 5202.83, 0.0025952/step, 5.76783 hours remaining, 206.371094 MB of memory in use. ENERGY: 1999000 581.0610 1893.4032 1852.4147 107.2755 -213463.2506 18547.9732 0.0000 0.0000 34370.6629 -156110.4600 297.5495 -190481.1229 -156012.2802 298.2155 290.3816 318.4039 561128.2947 2.8788 2.9830 PRESSURE: 2000000 304.91 222.627 -23.7492 222.626 106.423 -4.89683 -23.7497 -4.89625 -32.9239 GPRESSURE: 2000000 345.362 270.312 -17.3607 118.295 181.542 -93.9536 -49.1054 9.81465 -46.0256 PRESSAVG: 2000000 58.3296 -19.6844 -0.0369122 -19.6844 -26.8726 9.67042 -0.0369285 9.67043 -34.04 GPRESSAVG: 2000000 58.3771 -19.7321 0.219204 -19.5021 -26.7085 9.68226 0.0326375 9.44038 -34.0319 TIMING: 2000000 CPU: 5205.41, 0.00257661/step Wall: 5205.41, 0.00257661/step, 5.72581 hours remaining, 206.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000000 624.3944 1934.0266 1832.4908 104.0252 -213888.2529 18609.5438 0.0000 0.0000 34414.6941 -156369.0782 297.9307 -190783.7722 -156272.5038 297.3536 126.1365 160.2928 560964.9096 -0.8610 -0.7878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2000000 WRITING COORDINATES TO RESTART FILE AT STEP 2000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5209.64 LDB: ============== END OF LOAD BALANCING =============== 5209.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5209.64 LDB: ============= START OF LOAD BALANCING ============== 5209.9 LDB: Largest compute 5785 load 0.023974 is 20.1% of average load 0.119499 LDB: Average compute 0.001351 is 1.1% of average load 0.119499 LDB: TIME 5209.91 LOAD: AVG 0.119499 MAX 0.175919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 5209.91 LOAD: AVG 0.119499 MAX 0.175919 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.336 MB LDB: TIME 5209.91 LOAD: AVG 0.119499 MAX 0.175919 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5209.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 5209.91 Info: useSync: 0 useProxySync: 0 PRESSURE: 2001000 -55.7971 -77.0927 -124.069 -77.0918 -106.214 37.7569 -124.068 37.7574 -27.2634 GPRESSURE: 2001000 -45.2813 2.14161 -146.595 -45.272 -93.3025 161.005 -54.4767 85.1655 40.84 PRESSAVG: 2001000 27.1369 -12.6693 -32.4571 -12.6693 -24.032 20.1565 -32.457 20.1565 6.05034 GPRESSAVG: 2001000 26.9442 -12.9868 -32.8395 -12.3912 -23.9844 20.4635 -32.1895 19.7689 5.99464 TIMING: 2001000 CPU: 5208.21, 0.00279822/step Wall: 5208.21, 0.00279822/step, 6.21748 hours remaining, 204.742188 MB of memory in use. ENERGY: 2001000 686.3064 1936.5190 1805.0008 110.1298 -213208.9579 18139.8887 0.0000 0.0000 34524.0422 -156007.0709 298.8773 -190531.1131 -155911.3263 298.1404 -63.0915 -32.5812 560050.5470 3.0518 2.9848 PRESSURE: 2002000 -91.4252 153.499 -56.8281 153.499 172.089 -133.757 -56.8282 -133.757 56.597 GPRESSURE: 2002000 18.656 252.395 -52.8586 85.3413 142.728 -184.093 -34.3958 -17.5041 74.1393 PRESSAVG: 2002000 -2.60089 -15.8754 24.9847 -15.8754 23.8496 9.59925 24.9847 9.59925 -34.7655 GPRESSAVG: 2002000 -2.40294 -15.7213 25.2877 -16.155 23.4674 9.40512 25.0339 9.31903 -34.8976 TIMING: 2002000 CPU: 5210.79, 0.00257896/step Wall: 5210.79, 0.00257896/step, 5.7296 hours remaining, 205.000000 MB of memory in use. ENERGY: 2002000 641.6042 1810.6034 1832.8821 93.2403 -212862.3224 18054.5846 0.0000 0.0000 34603.5943 -155825.8136 299.5660 -190429.4079 -155732.3239 298.3052 45.7535 78.5078 560336.9661 -4.5056 -4.6110 PRESSURE: 2003000 -116.455 39.9917 -39.1701 39.9914 34.3453 12.652 -39.1706 12.6494 -32.3974 GPRESSURE: 2003000 -61.8785 6.64892 -39.0964 28.0483 61.1855 -25.8688 -56.0469 41.04 -8.03305 PRESSAVG: 2003000 9.76218 -24.5967 14.465 -24.5968 -9.82819 13.3541 14.465 13.3541 -11.2134 GPRESSAVG: 2003000 9.65124 -24.6739 14.6776 -24.8415 -9.5764 13.1068 13.9411 13.7467 -11.3366 TIMING: 2003000 CPU: 5213.38, 0.00259041/step Wall: 5213.38, 0.00259041/step, 5.7543 hours remaining, 205.000000 MB of memory in use. ENERGY: 2003000 607.6438 1859.0817 1834.6701 108.4016 -213047.2986 18204.8776 0.0000 0.0000 34435.1596 -155997.4641 298.1078 -190432.6237 -155902.7301 298.7643 -38.1689 -2.9087 561550.3836 -3.7598 -3.7539 PRESSURE: 2004000 -67.6621 125.009 123.628 125.009 -131.764 -75.6746 123.629 -75.6755 100.856 GPRESSURE: 2004000 -3.97734 93.217 188.808 17.7793 -125.56 -56.5756 174.496 -161.2 119.609 PRESSAVG: 2004000 -32.7968 -22.0832 5.85142 -22.0832 11.992 15.1202 5.85142 15.1202 30.144 GPRESSAVG: 2004000 -32.8808 -22.0654 6.01917 -21.9752 11.6396 15.3955 5.98794 14.751 30.6445 TIMING: 2004000 CPU: 5215.95, 0.00257521/step Wall: 5215.95, 0.00257521/step, 5.71983 hours remaining, 205.000000 MB of memory in use. ENERGY: 2004000 680.5272 1945.6051 1840.1220 106.6504 -213266.7529 18194.3229 0.0000 0.0000 34542.1818 -155957.3434 299.0343 -190499.5252 -155866.4623 298.1557 -32.8568 -3.3092 560307.7024 3.1131 3.1344 LDB: ============= START OF LOAD BALANCING ============== 5219.98 LDB: ============== END OF LOAD BALANCING =============== 5219.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5219.98 LDB: ============= START OF LOAD BALANCING ============== 5220.24 LDB: Largest compute 5797 load 0.023699 is 19.8% of average load 0.119514 LDB: Average compute 0.001361 is 1.1% of average load 0.119514 LDB: TIME 5220.24 LOAD: AVG 0.119514 MAX 0.17564 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.797 MB LDB: TIME 5220.24 LOAD: AVG 0.119514 MAX 0.17564 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.867 MB LDB: TIME 5220.24 LOAD: AVG 0.119514 MAX 0.17564 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5220.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5220.25 PRESSURE: 2005000 -156.245 -172.781 73.848 -172.781 -56.1691 98.9359 73.8481 98.9371 -41.1808 GPRESSURE: 2005000 -160.264 -131.257 40.299 -195.065 -17.7587 165.318 34.0056 95.883 34.3493 PRESSAVG: 2005000 -21.6078 -7.11694 31.3033 -7.11693 24.5419 25.025 31.3033 25.025 -7.45213 GPRESSAVG: 2005000 -21.7754 -7.6675 31.096 -7.25998 24.6084 24.6741 31.8063 25.2864 -7.5309 TIMING: 2005000 CPU: 5218.55, 0.00260284/step Wall: 5218.55, 0.00260284/step, 5.78048 hours remaining, 204.054688 MB of memory in use. ENERGY: 2005000 606.2077 1882.1970 1835.8143 103.0504 -212850.3122 18074.3136 0.0000 0.0000 34401.3505 -155947.3788 297.8151 -190348.7293 -155847.9186 298.4725 -84.5317 -47.8910 560745.1208 -1.5060 -1.5660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2005000 WRITING COORDINATES TO RESTART FILE AT STEP 2005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2006000 182.284 16.4335 -97.8744 16.4343 281.909 -183.593 -97.8739 -183.594 133.542 GPRESSURE: 2006000 241.532 -36.945 -98.8626 42.8325 286.609 -141.083 -21.3903 -112.09 172.748 PRESSAVG: 2006000 8.91692 18.1512 24.7461 18.1512 9.49296 2.53621 24.7461 2.53616 0.458137 GPRESSAVG: 2006000 9.15191 18.4926 24.5985 18.1881 9.21327 2.99426 24.769 2.41192 0.46283 TIMING: 2006000 CPU: 5221.25, 0.00269785/step Wall: 5221.25, 0.00269785/step, 5.99072 hours remaining, 204.179688 MB of memory in use. ENERGY: 2006000 647.7427 1918.4533 1815.2988 107.6099 -213463.0849 18579.6976 0.0000 0.0000 34576.1061 -155818.1767 299.3280 -190394.2828 -155715.0595 299.3087 199.2452 233.6297 559944.9955 6.2893 6.2760 PRESSURE: 2007000 57.3835 120.751 8.8714 120.751 -118.122 24.8909 8.87055 24.8928 -197.638 GPRESSURE: 2007000 83.6775 73.5247 42.2096 174.145 -55.5326 93.6699 -79.0087 -24.2497 -173.77 PRESSAVG: 2007000 25.9213 -8.32613 7.03513 -8.32611 16.5882 -31.5143 7.03512 -31.5143 -25.8541 GPRESSAVG: 2007000 25.7598 -8.20498 7.43296 -8.29835 16.8681 -30.8942 6.90305 -31.8645 -25.9865 TIMING: 2007000 CPU: 5223.86, 0.00260355/step Wall: 5223.86, 0.00260355/step, 5.78061 hours remaining, 204.179688 MB of memory in use. ENERGY: 2007000 646.2907 1873.6109 1822.0441 113.4567 -213199.7899 18249.4893 0.0000 0.0000 34627.1623 -155867.7359 299.7700 -190494.8982 -155765.2982 299.0930 -86.1255 -48.5418 562494.1233 5.5518 5.5471 PRESSURE: 2008000 -117.771 34.9656 -2.40156 34.9668 181.613 77.4394 -2.4008 77.4402 -113.741 GPRESSURE: 2008000 -8.26977 3.11696 30.4795 71.8267 150.941 65.5706 -56.8483 133.812 -86.6472 PRESSAVG: 2008000 -10.4198 10.7631 -2.79391 10.7631 -29.2132 -5.02828 -2.79393 -5.02828 25.8821 GPRESSAVG: 2008000 -10.451 10.821 -3.03975 10.7383 -29.196 -5.35597 -2.62383 -5.08336 25.7817 TIMING: 2008000 CPU: 5226.45, 0.00259059/step Wall: 5226.45, 0.00259059/step, 5.7511 hours remaining, 204.179688 MB of memory in use. ENERGY: 2008000 624.9643 1936.9466 1826.5046 104.8846 -213348.5859 18182.0959 0.0000 0.0000 34610.5797 -156062.6102 299.6264 -190673.1898 -155973.5165 299.0514 -16.6329 18.6747 560782.4248 -4.5836 -4.6218 LDB: ============= START OF LOAD BALANCING ============== 5230.48 LDB: ============== END OF LOAD BALANCING =============== 5230.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5230.48 LDB: ============= START OF LOAD BALANCING ============== 5230.74 LDB: Largest compute 5797 load 0.024255 is 20.3% of average load 0.119536 LDB: Average compute 0.001363 is 1.1% of average load 0.119536 LDB: TIME 5230.74 LOAD: AVG 0.119536 MAX 0.175253 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.055 MB LDB: TIME 5230.74 LOAD: AVG 0.119536 MAX 0.175253 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.059 MB LDB: TIME 5230.74 LOAD: AVG 0.119536 MAX 0.175253 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5230.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5230.75 PRESSURE: 2009000 -11.9899 24.1503 -8.99779 24.1506 -197.18 215.822 -8.99829 215.823 -103.808 GPRESSURE: 2009000 18.9122 30.7899 -32.9995 13.0899 -194.489 146.143 36.5889 194.37 -36.129 PRESSAVG: 2009000 5.56261 -8.9792 -15.703 -8.97921 0.554988 2.59352 -15.703 2.59356 -2.67473 GPRESSAVG: 2009000 5.65516 -8.94091 -15.6928 -9.27033 0.328271 2.64067 -15.4827 2.34725 -2.52464 TIMING: 2009000 CPU: 5229.04, 0.00259762/step Wall: 5229.04, 0.00259762/step, 5.76599 hours remaining, 205.597656 MB of memory in use. ENERGY: 2009000 640.4398 1870.2349 1850.8024 104.3084 -212934.1323 18170.1518 0.0000 0.0000 34461.9747 -155836.2203 298.3400 -190298.1950 -155744.5260 298.8596 -104.3259 -70.5687 561188.5034 1.1476 1.1529 PRESSURE: 2010000 -33.9979 175.501 -25.8305 175.5 -234.286 -70.7368 -25.8296 -70.7369 -60.2187 GPRESSURE: 2010000 5.39145 159.58 44.2432 182.486 -177.354 -63.5454 -119.914 -129.653 -54.1487 PRESSAVG: 2010000 10.452 -6.10194 -19.7358 -6.1019 -26.2314 18.9715 -19.7359 18.9715 11.5587 GPRESSAVG: 2010000 10.3029 -5.83103 -19.1545 -5.60406 -26.1115 19.2113 -20.6132 18.9289 11.394 TIMING: 2010000 CPU: 5231.63, 0.00258111/step Wall: 5231.63, 0.00258111/step, 5.72862 hours remaining, 205.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010000 633.4289 1849.8750 1849.5913 108.8303 -212961.4943 17948.4146 0.0000 0.0000 34806.1020 -155765.2521 301.3191 -190571.3540 -155669.4746 299.1928 -109.5009 -75.3705 562107.8181 -1.4069 -1.4715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2010000 WRITING COORDINATES TO RESTART FILE AT STEP 2010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2011000 46.5157 14.8126 94.8501 14.8123 -73.2987 -18.4882 94.8511 -18.4878 -142.174 GPRESSURE: 2011000 61.8278 61.152 61.0124 15.5515 9.68663 -21.4107 154.993 -128.426 -132.47 PRESSAVG: 2011000 1.75371 -2.38107 -1.36309 -2.38104 35.1504 -61.9431 -1.36307 -61.9431 -32.8356 GPRESSAVG: 2011000 1.67537 -2.56156 -1.51348 -2.78669 35.1028 -61.9659 -0.617116 -62.0237 -32.5165 TIMING: 2011000 CPU: 5235.27, 0.00364704/step Wall: 5235.27, 0.00364704/step, 8.09339 hours remaining, 205.933594 MB of memory in use. ENERGY: 2011000 620.6785 1899.7459 1817.3130 105.1210 -212823.5193 17984.3606 0.0000 0.0000 34697.9150 -155698.3853 300.3825 -190396.3003 -155605.2581 299.5920 -56.3189 -20.3186 560746.1459 1.3562 1.4206 PRESSURE: 2012000 -33.0711 -12.3506 -229.695 -12.352 -91.4522 63.584 -229.694 63.5836 -200.857 GPRESSURE: 2012000 -49.1601 24.0793 -141.958 -78.9816 -17.1282 -3.2952 -216.941 78.234 -153.419 PRESSAVG: 2012000 24.6718 -12.9193 -14.8542 -12.9192 -14.4957 8.60538 -14.8542 8.60533 5.05432 GPRESSAVG: 2012000 25.2458 -13.0314 -14.4656 -12.7279 -14.5268 8.73326 -15.4175 8.71435 4.58558 TIMING: 2012000 CPU: 5237.84, 0.00256662/step Wall: 5237.84, 0.00256662/step, 5.69504 hours remaining, 205.933594 MB of memory in use. ENERGY: 2012000 636.6460 1852.3460 1833.4866 106.4730 -212831.8473 18103.5371 0.0000 0.0000 34580.8768 -155718.4818 299.3693 -190299.3586 -155630.3324 299.1386 -108.4601 -73.2359 562129.4932 5.0768 5.1015 LDB: ============= START OF LOAD BALANCING ============== 5241.86 LDB: ============== END OF LOAD BALANCING =============== 5241.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5241.86 LDB: ============= START OF LOAD BALANCING ============== 5242.12 LDB: Largest compute 5797 load 0.023992 is 20.1% of average load 0.119513 LDB: Average compute 0.001368 is 1.1% of average load 0.119513 LDB: TIME 5242.13 LOAD: AVG 0.119513 MAX 0.172346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.438 MB LDB: TIME 5242.13 LOAD: AVG 0.119513 MAX 0.172346 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.641 MB LDB: TIME 5242.13 LOAD: AVG 0.119513 MAX 0.172346 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.641 MB LDB: ============== END OF LOAD BALANCING =============== 5242.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5242.13 PRESSURE: 2013000 -103.642 -160.638 -55.0724 -160.638 -186.694 -21.8246 -55.072 -21.824 -197.135 GPRESSURE: 2013000 -111.774 -212.167 -98.2817 -140.462 -160.289 -93.2343 55.0457 132.51 -126.988 PRESSAVG: 2013000 18.3155 10.6639 -22.1079 10.6639 15.1286 -24.5459 -22.1079 -24.5459 -14.0696 GPRESSAVG: 2013000 18.2881 10.9812 -22.4303 11.0072 14.8984 -25.1055 -21.8332 -24.3147 -13.6545 TIMING: 2013000 CPU: 5240.44, 0.00259657/step Wall: 5240.44, 0.00259657/step, 5.76079 hours remaining, 205.726562 MB of memory in use. ENERGY: 2013000 686.7799 1909.6762 1830.4140 99.7795 -212922.4091 18157.2526 0.0000 0.0000 34372.4894 -155866.0174 297.5653 -190238.5069 -155776.7043 298.6284 -162.4903 -133.0169 562487.7696 6.4582 6.5107 PRESSURE: 2014000 77.7344 -98.4412 -111.998 -98.4412 77.8443 -140.458 -111.998 -140.458 7.09891 GPRESSURE: 2014000 91.2577 -81.1063 -131.923 -47.6444 51.7568 -182.953 -130.254 -55.463 117.968 PRESSAVG: 2014000 -1.99601 -7.22037 17.3361 -7.22034 -19.7893 -33.953 17.3361 -33.953 13.0993 GPRESSAVG: 2014000 -2.13111 -7.06952 17.5552 -7.83317 -19.9206 -33.0274 17.3629 -34.1692 13.2298 TIMING: 2014000 CPU: 5243.02, 0.00258417/step Wall: 5243.02, 0.00258417/step, 5.73255 hours remaining, 205.726562 MB of memory in use. ENERGY: 2014000 646.0493 1851.9863 1837.2700 102.7927 -212908.3028 18240.0674 0.0000 0.0000 34551.4673 -155678.6698 299.1147 -190230.1371 -155585.8836 299.2009 54.2259 86.9942 561014.4841 -2.8954 -2.9406 WRITING VELOCITIES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2015000 WRITING COORDINATES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2015000 124.129 16.1787 31.7145 16.178 -145.218 64.6773 31.7144 64.6766 -221.009 GPRESSURE: 2015000 116.937 -43.5178 64.2301 76.1252 -49.1624 13.015 14.212 85.2296 -210.185 PRESSAVG: 2015000 32.6217 16.2074 -3.66023 16.2074 45.6813 -10.4075 -3.66024 -10.4075 -74.0264 GPRESSAVG: 2015000 32.5759 16.2121 -4.32406 16.4604 45.88 -10.6368 -3.18095 -10.3043 -74.1424 TIMING: 2015000 CPU: 5245.61, 0.00259115/step Wall: 5245.61, 0.00259115/step, 5.7473 hours remaining, 205.726562 MB of memory in use. ENERGY: 2015000 602.4626 1884.3046 1825.3900 105.4551 -213017.6569 18198.7521 0.0000 0.0000 34665.8282 -155735.4642 300.1047 -190401.2924 -155642.1539 299.0108 -80.6991 -47.4701 561875.8059 1.4255 1.4379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2015000 PRESSURE: 2016000 -137.721 72.6287 77.5665 72.6287 149.232 1.13776 77.5658 1.13754 233.743 GPRESSURE: 2016000 -103.88 8.62979 86.8575 59.8347 165.016 -24.1592 104.98 -35.4951 283.296 PRESSAVG: 2016000 20.867 18.6797 7.48604 18.6797 2.49441 25.8787 7.48604 25.8786 -23.4337 GPRESSAVG: 2016000 21.0773 18.5532 7.75048 18.6684 2.53306 25.9501 7.58887 25.4884 -23.7477 TIMING: 2016000 CPU: 5248.21, 0.00259751/step Wall: 5248.21, 0.00259751/step, 5.76071 hours remaining, 205.726562 MB of memory in use. ENERGY: 2016000 674.4314 1945.7332 1832.1230 102.7008 -213650.6864 18535.9357 0.0000 0.0000 34505.7364 -156054.0259 298.7188 -190559.7623 -155954.5424 299.6331 81.7515 114.8107 561569.7082 -0.0241 -0.0458 LDB: ============= START OF LOAD BALANCING ============== 5252.23 LDB: ============== END OF LOAD BALANCING =============== 5252.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5252.23 LDB: ============= START OF LOAD BALANCING ============== 5252.49 LDB: Largest compute 5797 load 0.023367 is 19.6% of average load 0.119522 LDB: Average compute 0.001363 is 1.1% of average load 0.119522 LDB: TIME 5252.5 LOAD: AVG 0.119522 MAX 0.170963 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.566 MB LDB: TIME 5252.5 LOAD: AVG 0.119522 MAX 0.170963 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: TIME 5252.5 LOAD: AVG 0.119522 MAX 0.170963 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: ============== END OF LOAD BALANCING =============== 5252.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5252.5 PRESSURE: 2017000 19.6423 -18.4285 -98.5596 -18.4289 -78.8861 73.9143 -98.5594 73.9151 -0.928859 GPRESSURE: 2017000 62.2287 -127.415 -110.828 -21.5802 -89.1941 27.5507 -36.26 103.364 81.7015 PRESSAVG: 2017000 17.2546 -0.878714 -6.8547 -0.8787 0.833505 -9.13474 -6.85474 -9.13472 -19.7032 GPRESSAVG: 2017000 16.996 -1.3732 -6.48654 -0.93597 0.853046 -9.32392 -7.1556 -8.70055 -19.8125 TIMING: 2017000 CPU: 5250.81, 0.00259806/step Wall: 5250.81, 0.00259806/step, 5.76121 hours remaining, 205.597656 MB of memory in use. ENERGY: 2017000 665.1183 1900.8488 1823.7991 105.1866 -213511.7357 18399.8335 0.0000 0.0000 34473.3156 -156143.6337 298.4381 -190616.9493 -156040.3787 298.1203 -20.0575 18.2454 561701.4298 -0.5384 -0.6545 PRESSURE: 2018000 -136.998 -52.7098 -86.2382 -52.71 -75.2876 97.531 -86.2369 97.5302 -118.947 GPRESSURE: 2018000 -128.835 -46.1221 -120.543 37.9147 -45.8162 135.061 -87.7669 127.485 -60.6307 PRESSAVG: 2018000 -18.2353 -26.5911 -7.3928 -26.5911 7.08992 12.1091 -7.39281 12.1091 -1.61504 GPRESSAVG: 2018000 -18.3959 -26.0886 -7.37178 -27.0868 7.39395 12.6396 -7.76598 12.1925 -1.49241 TIMING: 2018000 CPU: 5253.39, 0.00258267/step Wall: 5253.39, 0.00258267/step, 5.72635 hours remaining, 205.800781 MB of memory in use. ENERGY: 2018000 646.4468 1870.4167 1806.3594 106.0927 -213076.4388 18182.1842 0.0000 0.0000 34428.9118 -156036.0271 298.0537 -190464.9390 -155942.4896 297.7239 -110.4108 -78.4272 563327.3545 -4.2535 -4.1648 PRESSURE: 2019000 -84.2652 -106.186 36.0708 -106.186 -103.131 167.962 36.0711 167.963 72.6919 GPRESSURE: 2019000 -42.4978 -47.1216 -26.734 -207.829 -50.8766 143.192 60.5534 154.761 81.0734 PRESSAVG: 2019000 -2.51863 -24.4681 -10.1112 -24.4681 -18.773 24.4731 -10.1112 24.4731 30.4281 GPRESSAVG: 2019000 -2.03661 -24.713 -10.5667 -24.0663 -18.9442 24.2991 -9.40354 24.5493 30.0849 TIMING: 2019000 CPU: 5255.96, 0.00257345/step Wall: 5255.96, 0.00257345/step, 5.7052 hours remaining, 205.800781 MB of memory in use. ENERGY: 2019000 622.8735 1858.4530 1827.6122 115.2668 -213125.1890 18118.9458 0.0000 0.0000 34522.6349 -156059.4028 298.8651 -190582.0378 -155963.5793 298.2312 -38.2349 -4.1003 560639.5429 3.0455 3.0347 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2020000 WRITING COORDINATES TO RESTART FILE AT STEP 2020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2020000 -143.437 43.1411 -5.34277 43.1411 -140.565 55.9088 -5.34154 55.9098 1.68557 GPRESSURE: 2020000 -106.947 73.688 92.5129 -66.6869 -96.0726 92.5662 10.6347 14.9423 17.1304 PRESSAVG: 2020000 40.0568 -14.6797 -3.96482 -14.6797 -31.8197 -16.1184 -3.96481 -16.1185 -10.8186 GPRESSAVG: 2020000 39.8289 -14.6919 -3.78194 -14.8798 -31.7562 -16.5313 -4.47176 -15.7042 -10.6124 TIMING: 2020000 CPU: 5258.62, 0.00265474/step Wall: 5258.62, 0.00265474/step, 5.88467 hours remaining, 205.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020000 633.3495 1838.8591 1852.0148 113.6303 -213139.2445 18040.5262 0.0000 0.0000 34790.6866 -155870.1780 301.1856 -190660.8646 -155783.1528 298.5175 -94.1052 -61.9631 562876.1618 -0.8605 -0.8466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2020000 LDB: ============= START OF LOAD BALANCING ============== 5262.65 LDB: ============== END OF LOAD BALANCING =============== 5262.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5262.65 LDB: ============= START OF LOAD BALANCING ============== 5262.91 LDB: Largest compute 5797 load 0.024758 is 20.7% of average load 0.119540 LDB: Average compute 0.001366 is 1.1% of average load 0.119540 LDB: TIME 5262.92 LOAD: AVG 0.11954 MAX 0.170798 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.273 MB LDB: TIME 5262.92 LOAD: AVG 0.11954 MAX 0.170798 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.273 MB LDB: TIME 5262.92 LOAD: AVG 0.11954 MAX 0.170798 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.273 MB LDB: ============== END OF LOAD BALANCING =============== 5262.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5262.92 PRESSURE: 2021000 218.025 100.292 -65.6414 100.294 39.7359 61.1691 -65.6421 61.1709 324.765 GPRESSURE: 2021000 222.854 79.5916 -32.4092 161.372 17.1447 125.25 -14.8255 37.5856 444.473 PRESSAVG: 2021000 5.00376 7.83841 4.11743 7.83839 11.0219 21.5156 4.11742 21.5156 -20.8804 GPRESSAVG: 2021000 4.91121 7.4701 4.39445 8.25857 10.7146 21.534 3.98333 21.1808 -20.7943 TIMING: 2021000 CPU: 5261.24, 0.00262192/step Wall: 5261.24, 0.00262192/step, 5.8112 hours remaining, 205.152344 MB of memory in use. ENERGY: 2021000 627.1013 1856.3282 1843.3727 101.3872 -212880.2822 18225.1562 0.0000 0.0000 34561.4388 -155665.4977 299.2010 -190226.9365 -155571.3666 298.9992 194.1754 228.1573 562230.2423 -1.6183 -1.7228 PRESSURE: 2022000 -243.728 45.2164 76.1366 45.2175 -29.46 -164.893 76.1358 -164.893 -87.701 GPRESSURE: 2022000 -144.015 27.4647 48.4126 43.0287 -51.6921 -202.18 152.683 -90.8657 -51.7657 PRESSAVG: 2022000 47.1763 -7.87138 18.7678 -7.8714 -21.2381 9.72845 18.7678 9.72845 -30.7132 GPRESSAVG: 2022000 47.0937 -7.59091 18.3931 -8.34173 -21.1734 9.8881 19.4828 9.95059 -30.3998 TIMING: 2022000 CPU: 5263.82, 0.00258388/step Wall: 5263.82, 0.00258388/step, 5.72617 hours remaining, 205.152344 MB of memory in use. ENERGY: 2022000 615.1720 1850.0099 1858.5520 102.1210 -212663.0392 17829.5209 0.0000 0.0000 34549.7179 -155857.9454 299.0996 -190407.6634 -155759.5892 299.4907 -120.2963 -82.4908 561696.0820 -1.5916 -1.4932 PRESSURE: 2023000 81.0795 181.313 134.729 181.312 -26.2619 -122.437 134.73 -122.437 40.2162 GPRESSURE: 2023000 123.952 217.876 248.403 220.174 19.3964 -202.14 115.251 -94.1226 56.0117 PRESSAVG: 2023000 28.9938 -10.8719 14.3329 -10.8719 -1.58474 7.10232 14.3329 7.10235 -20.312 GPRESSAVG: 2023000 29.0923 -10.6544 14.816 -10.6641 -1.52351 7.76082 14.1704 6.51794 -20.7564 TIMING: 2023000 CPU: 5266.42, 0.00259535/step Wall: 5266.42, 0.00259535/step, 5.75087 hours remaining, 205.152344 MB of memory in use. ENERGY: 2023000 640.2477 1882.5347 1820.5419 99.7443 -213090.5419 18147.5931 0.0000 0.0000 34595.3695 -155904.5107 299.4948 -190499.8801 -155814.3411 298.9540 31.6779 66.4533 560517.3218 2.3657 2.2708 PRESSURE: 2024000 -255.717 -19.3239 -52.8909 -19.3241 -96.5037 -32.5642 -52.8903 -32.5639 -97.5662 GPRESSURE: 2024000 -269.767 -113.052 -115.007 -7.99418 -79.3304 41.1372 30.9012 -59.3429 -2.75787 PRESSAVG: 2024000 -16.7844 -26.417 17.835 -26.417 -22.6186 -14.7502 17.835 -14.7502 10.4841 GPRESSAVG: 2024000 -16.7664 -26.2151 17.3637 -26.7527 -22.5307 -15.4019 17.9789 -14.7103 10.4393 TIMING: 2024000 CPU: 5269.01, 0.00259334/step Wall: 5269.01, 0.00259334/step, 5.74569 hours remaining, 205.152344 MB of memory in use. ENERGY: 2024000 641.3221 1899.3652 1808.7917 110.1815 -212746.0237 18074.1137 0.0000 0.0000 34332.3830 -155879.8665 297.2181 -190212.2495 -155782.3717 299.3663 -149.9289 -117.2852 564690.1976 -9.6396 -9.6193 LDB: ============= START OF LOAD BALANCING ============== 5273.04 LDB: ============== END OF LOAD BALANCING =============== 5273.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5273.04 LDB: ============= START OF LOAD BALANCING ============== 5273.3 LDB: Largest compute 5785 load 0.024832 is 20.8% of average load 0.119563 LDB: Average compute 0.001362 is 1.1% of average load 0.119563 LDB: TIME 5273.31 LOAD: AVG 0.119563 MAX 0.172903 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.34 MB LDB: TIME 5273.31 LOAD: AVG 0.119563 MAX 0.172903 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.414 MB LDB: TIME 5273.31 LOAD: AVG 0.119563 MAX 0.172903 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5273.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5273.32 PRESSURE: 2025000 37.4097 -124.673 0.830148 -124.673 26.159 -4.24581 0.829473 -4.24582 -119.751 GPRESSURE: 2025000 77.3356 -16.5356 12.6882 -109.142 99.9452 -8.15967 5.38344 62.8398 -136.373 PRESSAVG: 2025000 -21.5538 1.64324 7.89731 1.64317 42.7136 -25.1122 7.89732 -25.1121 -16.7375 GPRESSAVG: 2025000 -21.649 1.69225 8.16346 1.8286 42.751 -25.006 7.78359 -25.3437 -16.7982 TIMING: 2025000 CPU: 5271.62, 0.00260647/step Wall: 5271.62, 0.00260647/step, 5.77405 hours remaining, 204.515625 MB of memory in use. ENERGY: 2025000 630.4446 1888.2806 1829.3869 98.7860 -213227.3610 18331.1246 0.0000 0.0000 34331.2826 -156118.0558 297.2086 -190449.3384 -156020.8784 298.9218 -18.7276 13.6360 562434.7117 1.4741 1.4346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2025000 WRITING COORDINATES TO RESTART FILE AT STEP 2025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2026000 104.889 46.6767 0.905228 46.6764 132.25 67.7388 0.906036 67.7389 -88.8236 GPRESSURE: 2026000 81.3544 50.4621 8.88942 49.953 191.265 64.0764 -15.8014 140.059 -24.1193 PRESSAVG: 2026000 2.64766 -1.05465 -18.5117 -1.05464 18.8517 22.501 -18.5117 22.501 -11.1986 GPRESSAVG: 2026000 2.82689 -0.68874 -18.4596 -1.3877 18.6101 22.4752 -18.7133 22.746 -11.0856 TIMING: 2026000 CPU: 5274.39, 0.00276917/step Wall: 5274.39, 0.00276917/step, 6.1337 hours remaining, 204.718750 MB of memory in use. ENERGY: 2026000 640.9217 1835.6651 1840.6309 108.3950 -212797.9523 18259.0707 0.0000 0.0000 34357.6420 -155755.6269 297.4367 -190113.2689 -155662.9637 299.0692 49.4385 82.8335 562331.5061 3.4336 3.4504 PRESSURE: 2027000 91.8508 221.019 -74.7842 221.021 107.404 -79.3723 -74.7841 -79.3717 -142.413 GPRESSURE: 2027000 127.365 111.524 -33.3446 237.986 154.385 -46.5501 -17.9653 7.36952 -126.77 PRESSAVG: 2027000 -7.68737 -18.7287 7.85062 -18.7287 -2.74112 1.03132 7.85061 1.03127 15.3454 GPRESSAVG: 2027000 -7.80692 -19.2384 8.27952 -18.3503 -2.41698 1.22664 7.95414 0.873957 15.3058 TIMING: 2027000 CPU: 5276.98, 0.00259262/step Wall: 5276.98, 0.00259262/step, 5.74193 hours remaining, 204.718750 MB of memory in use. ENERGY: 2027000 675.0605 1899.8718 1837.0684 118.3527 -213048.8031 18182.5364 0.0000 0.0000 34587.1302 -155748.7831 299.4234 -190335.9133 -155658.1190 299.3650 18.9472 51.6598 561655.5133 1.6390 1.6940 PRESSURE: 2028000 235.349 -31.7567 -127.846 -31.7559 -38.0786 146.395 -127.846 146.395 -207.029 GPRESSURE: 2028000 302.401 -14.1134 -53.1633 -18.2729 -29.1795 112.569 -62.7771 146.83 -183.088 PRESSAVG: 2028000 -15.9592 18.5083 -11.2719 18.5083 14.4379 -5.38387 -11.2719 -5.38384 0.585223 GPRESSAVG: 2028000 -15.77 19.1071 -11.6428 18.2791 14.2765 -5.1947 -11.5412 -5.44822 0.831654 TIMING: 2028000 CPU: 5279.56, 0.00257618/step Wall: 5279.56, 0.00257618/step, 5.70481 hours remaining, 204.718750 MB of memory in use. ENERGY: 2028000 675.7835 1899.6839 1844.1899 108.7908 -213250.9265 18238.4196 0.0000 0.0000 34483.3101 -156000.7486 298.5247 -190484.0588 -155906.1851 299.2204 -3.2527 30.0445 561414.5756 -0.3120 -0.2206 LDB: ============= START OF LOAD BALANCING ============== 5283.58 LDB: ============== END OF LOAD BALANCING =============== 5283.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5283.58 LDB: ============= START OF LOAD BALANCING ============== 5283.84 LDB: Largest compute 5797 load 0.025533 is 21.4% of average load 0.119542 LDB: Average compute 0.001369 is 1.1% of average load 0.119542 LDB: TIME 5283.85 LOAD: AVG 0.119542 MAX 0.169689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 5283.85 LOAD: AVG 0.119542 MAX 0.169689 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.75 MB LDB: TIME 5283.85 LOAD: AVG 0.119542 MAX 0.169689 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.75 MB LDB: ============== END OF LOAD BALANCING =============== 5283.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5283.85 PRESSURE: 2029000 -153.014 -162.552 -79.555 -162.552 -98.3829 95.8956 -79.555 95.8956 -216.699 GPRESSURE: 2029000 -126.5 -146.117 22.9999 -93.7148 -73.6908 87.1029 -90.7862 61.0861 -168.597 PRESSAVG: 2029000 -17.7007 3.25465 -3.73815 3.25464 21.566 25.0326 -3.73818 25.0327 7.29209 GPRESSAVG: 2029000 -17.4111 3.32044 -3.46897 3.13114 21.7523 24.863 -3.55642 24.7335 7.21435 TIMING: 2029000 CPU: 5282.15, 0.00259373/step Wall: 5282.15, 0.00259373/step, 5.74296 hours remaining, 205.851562 MB of memory in use. ENERGY: 2029000 619.8001 1926.0340 1818.5753 102.6376 -212776.3272 18014.6724 0.0000 0.0000 34242.6686 -156051.9391 296.4414 -190294.6077 -155958.1646 298.7023 -156.0320 -122.9293 564132.8996 3.7191 3.8518 PRESSURE: 2030000 -143.104 26.7475 -9.53753 26.7482 2.47983 15.1215 -9.53679 15.1217 49.7785 GPRESSURE: 2030000 -119.428 -31.9508 36.5418 -20.2958 42.9332 -86.1605 -36.2943 36.864 72.2165 PRESSAVG: 2030000 9.00472 -5.25974 31.6635 -5.25977 -8.57566 25.6954 31.6635 25.6954 0.825741 GPRESSAVG: 2030000 8.67734 -5.62239 31.5349 -5.1632 -8.83238 25.4915 31.5498 26.0395 1.11641 TIMING: 2030000 CPU: 5284.74, 0.00259441/step Wall: 5284.74, 0.00259441/step, 5.74373 hours remaining, 206.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030000 616.3439 1871.1307 1837.2410 105.2642 -213080.9404 18333.8033 0.0000 0.0000 34705.9428 -155611.2144 300.4520 -190317.1572 -155510.5036 299.0174 -30.2820 -1.4262 565010.2670 0.4183 0.3205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2030000 WRITING COORDINATES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2031000 -250.687 73.8253 8.74641 73.8254 -103.559 -0.539701 8.74662 -0.540702 -238.247 GPRESSURE: 2031000 -209.526 -39.8231 23.5162 131.639 -102.03 -18.9584 -30.8153 -98.5245 -181.854 PRESSAVG: 2031000 13.5555 -15 -0.601702 -15 -10.6074 -16.981 -0.601744 -16.9809 13.9966 GPRESSAVG: 2031000 13.9651 -14.7497 -0.490185 -14.6859 -10.5893 -16.8056 -0.488948 -16.7675 13.8783 TIMING: 2031000 CPU: 5287.35, 0.00260712/step Wall: 5287.35, 0.00260712/step, 5.77115 hours remaining, 206.125000 MB of memory in use. ENERGY: 2031000 618.2672 1912.5571 1835.0396 95.9719 -212770.6218 17890.3394 0.0000 0.0000 34823.8288 -155594.6176 301.4726 -190418.4465 -155500.9510 299.5391 -197.4974 -164.4700 561839.7999 5.6482 5.7514 PRESSURE: 2032000 79.1864 -126.043 131.307 -126.044 249.314 -101.45 131.307 -101.449 218.829 GPRESSURE: 2032000 117.701 -161.23 112.937 -61.9585 324.172 -77.5657 145.682 -71.2282 217.726 PRESSAVG: 2032000 -13.8907 -14.0518 1.08799 -14.0518 -21.2661 -0.0936728 1.08803 -0.0936897 28.8678 GPRESSAVG: 2032000 -14.0386 -14.1729 1.00705 -14.3372 -21.0941 -0.283864 1.10763 -0.10852 28.861 TIMING: 2032000 CPU: 5289.93, 0.0025819/step Wall: 5289.93, 0.0025819/step, 5.7146 hours remaining, 206.125000 MB of memory in use. ENERGY: 2032000 599.0609 1850.1210 1859.6434 109.7628 -213259.8673 18440.0063 0.0000 0.0000 34540.5611 -155860.7117 299.0203 -190401.2728 -155765.7672 299.0340 182.4431 219.8663 561691.6555 -2.0963 -2.0905 LDB: ============= START OF LOAD BALANCING ============== 5293.96 LDB: ============== END OF LOAD BALANCING =============== 5293.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5293.96 LDB: ============= START OF LOAD BALANCING ============== 5294.22 LDB: Largest compute 5785 load 0.024750 is 20.7% of average load 0.119494 LDB: Average compute 0.001368 is 1.1% of average load 0.119494 LDB: TIME 5294.23 LOAD: AVG 0.119494 MAX 0.173713 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 5294.23 LOAD: AVG 0.119494 MAX 0.173713 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: TIME 5294.23 LOAD: AVG 0.119494 MAX 0.173713 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5294.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5294.23 PRESSURE: 2033000 6.88366 -224.928 88.8435 -224.929 -72.6443 -38.5167 88.845 -38.5162 62.2244 GPRESSURE: 2033000 12.8135 -209.774 61.5349 -294.607 -13.2182 -7.86413 108.723 34.9206 97.1029 PRESSAVG: 2033000 32.6009 3.26833 -20.6154 3.26835 -6.55416 -0.989673 -20.6154 -0.989606 -11.3784 GPRESSAVG: 2033000 32.4071 3.31979 -21.1893 3.00257 -6.70465 -1.03592 -20.5769 -0.433087 -11.2926 TIMING: 2033000 CPU: 5292.53, 0.00259642/step Wall: 5292.53, 0.00259642/step, 5.74602 hours remaining, 204.757812 MB of memory in use. ENERGY: 2033000 632.3980 1916.6675 1819.0191 109.6439 -213376.5369 18325.8247 0.0000 0.0000 34470.0349 -156102.9487 298.4097 -190572.9836 -156017.1185 298.4193 -1.1787 32.2327 560292.9608 4.8894 4.8033 PRESSURE: 2034000 29.8842 54.7652 183.403 54.7646 91.1942 -245.275 183.402 -245.273 328.465 GPRESSURE: 2034000 93.8833 92.292 211.642 -32.8279 68.3092 -262.431 215.134 -224.464 359.975 PRESSAVG: 2034000 30.8948 42.0766 16.8539 42.0766 -42.3081 -27.4596 16.8539 -27.4596 29.6154 GPRESSAVG: 2034000 30.9873 42.0355 17.6416 42.2357 -42.0742 -27.0893 16.4535 -27.572 29.5231 TIMING: 2034000 CPU: 5295.11, 0.00257549/step Wall: 5295.11, 0.00257549/step, 5.69898 hours remaining, 204.960938 MB of memory in use. ENERGY: 2034000 619.3914 1894.8157 1858.9864 100.7718 -213295.5827 18321.4039 0.0000 0.0000 34453.7187 -156046.4947 298.2685 -190500.2134 -155956.8959 298.5975 149.8478 174.0557 562015.2791 6.0673 6.1454 PRESSURE: 2035000 50.0404 98.866 9.7874 98.8652 -103.923 -64.3965 9.78695 -64.397 79.7829 GPRESSURE: 2035000 71.9934 69.3665 -21.4897 111.129 -88.9623 -121.43 -11.0602 -92.6431 145.573 PRESSAVG: 2035000 0.972526 37.2542 23.6735 37.2542 -37.0343 -9.64611 23.6735 -9.64611 16.8002 GPRESSAVG: 2035000 0.6414 37.4352 23.2788 37.3485 -36.8654 -9.80166 24.1181 -9.96494 16.6437 TIMING: 2035000 CPU: 5297.69, 0.00258027/step Wall: 5297.69, 0.00258027/step, 5.70884 hours remaining, 204.960938 MB of memory in use. ENERGY: 2035000 626.9588 1852.7739 1828.3115 97.7984 -212956.7828 18173.2978 0.0000 0.0000 34455.6365 -155922.0059 298.2851 -190377.6424 -155833.3539 298.6777 8.6333 42.8681 561829.4831 -6.4205 -6.5268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2035000 WRITING COORDINATES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2036000 -124.547 -12.6153 51.1138 -12.6166 -117.173 67.0458 51.113 67.0465 -114.857 GPRESSURE: 2036000 -48.5532 -62.4554 112.724 24.0161 -116.773 112.618 0.913857 2.65443 -106.651 PRESSAVG: 2036000 -21.8147 2.28437 15.9037 2.28436 9.49625 8.06161 15.9037 8.06158 -2.90122 GPRESSAVG: 2036000 -21.7579 2.07746 15.9484 2.56103 9.34899 7.52834 15.8905 8.63547 -2.5944 TIMING: 2036000 CPU: 5300.36, 0.00266953/step Wall: 5300.36, 0.00266953/step, 5.90559 hours remaining, 205.085938 MB of memory in use. ENERGY: 2036000 627.3164 1882.9488 1828.7934 97.7620 -212876.6815 17977.6101 0.0000 0.0000 34244.5626 -156217.6882 296.4578 -190462.2508 -156123.6986 297.9216 -118.8588 -90.6591 562714.2607 -5.0732 -5.0011 LDB: ============= START OF LOAD BALANCING ============== 5304.38 LDB: ============== END OF LOAD BALANCING =============== 5304.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5304.38 LDB: ============= START OF LOAD BALANCING ============== 5304.64 LDB: Largest compute 5797 load 0.025050 is 21.0% of average load 0.119527 LDB: Average compute 0.001370 is 1.1% of average load 0.119527 LDB: TIME 5304.65 LOAD: AVG 0.119527 MAX 0.172133 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.02 MB LDB: TIME 5304.65 LOAD: AVG 0.119527 MAX 0.172133 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.094 MB LDB: TIME 5304.65 LOAD: AVG 0.119527 MAX 0.172133 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5304.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5304.66 PRESSURE: 2037000 -272.991 71.5726 -76.0747 71.5721 -601.831 -16.4478 -76.0741 -16.4473 -92.372 GPRESSURE: 2037000 -268.983 165.193 -65.8515 44.695 -565.133 33.9792 -43.7112 49.313 -25.0116 PRESSAVG: 2037000 12.7715 -0.751903 -29.0996 -0.7519 -35.0752 18.2041 -29.0995 18.2041 30.0165 GPRESSAVG: 2037000 13.0545 -0.519628 -29.0287 -1.07121 -35.0758 18.4479 -29.1694 17.9377 29.6418 TIMING: 2037000 CPU: 5302.95, 0.00259766/step Wall: 5302.95, 0.00259766/step, 5.74588 hours remaining, 204.449219 MB of memory in use. ENERGY: 2037000 645.4342 1912.8575 1847.7169 109.4500 -212105.2803 17466.3680 0.0000 0.0000 34371.9250 -155751.5289 297.5604 -190123.4539 -155655.0436 298.3439 -322.3981 -286.3758 562499.8612 2.5709 2.5402 PRESSURE: 2038000 25.1521 -70.275 -10.5566 -70.2739 99.4877 21.1613 -10.5573 21.1614 144.649 GPRESSURE: 2038000 57.3096 -70.0811 -79.998 -147.01 136.845 68.2955 -21.4448 -51.7496 177.682 PRESSAVG: 2038000 34.756 -8.08581 -19.2251 -8.08583 -23.183 2.78558 -19.225 2.78564 2.09488 GPRESSAVG: 2038000 34.5967 -8.99836 -19.1722 -7.9121 -23.3294 2.78748 -19.2158 2.4936 2.51413 TIMING: 2038000 CPU: 5305.53, 0.00257725/step Wall: 5305.53, 0.00257725/step, 5.70002 hours remaining, 204.449219 MB of memory in use. ENERGY: 2038000 638.7639 1900.7614 1826.7222 102.8562 -213336.0805 18349.5475 0.0000 0.0000 34515.8762 -156001.5531 298.8066 -190517.4293 -155910.5851 299.3597 89.7628 123.9455 561306.7740 4.5560 4.5938 PRESSURE: 2039000 73.1269 124.397 69.6523 124.396 -78.1933 170.025 69.652 170.026 -116.674 GPRESSURE: 2039000 73.717 74.202 87.3538 140.778 -69.0728 100.349 69.6626 179.902 -19.876 PRESSAVG: 2039000 -1.86259 9.53813 -8.723 9.53812 19.3983 43.5534 -8.72301 43.5534 1.25388 GPRESSAVG: 2039000 -1.56374 10.0151 -8.35468 9.63895 19.4012 43.5654 -9.31069 44.368 1.13155 TIMING: 2039000 CPU: 5308.12, 0.0025868/step Wall: 5308.12, 0.0025868/step, 5.72042 hours remaining, 204.449219 MB of memory in use. ENERGY: 2039000 603.6301 1917.2280 1813.9120 105.5562 -213025.5482 18152.7433 0.0000 0.0000 34547.7336 -155884.7450 299.0824 -190432.4786 -155795.0153 298.7858 -40.5802 -5.0773 561942.0243 6.2632 6.3230 PRESSURE: 2040000 -41.4269 5.53808 32.7145 5.53664 185.121 71.6029 32.715 71.6019 -21.0317 GPRESSURE: 2040000 -14.2221 1.66121 24.0031 55.9803 205.971 23.1252 -35.2795 91.699 30.2189 PRESSAVG: 2040000 1.02009 5.5026 -16.05 5.50263 35.8165 -21.6871 -16.0499 -21.6871 -32.9019 GPRESSAVG: 2040000 1.05852 5.63201 -16.3905 5.16205 35.6439 -21.5199 -15.7757 -21.9563 -32.5942 TIMING: 2040000 CPU: 5310.71, 0.00259584/step Wall: 5310.71, 0.00259584/step, 5.73968 hours remaining, 204.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040000 638.2972 1902.7142 1829.1443 110.3856 -212784.5776 18005.8705 0.0000 0.0000 34464.8990 -155833.2667 298.3653 -190298.1657 -155740.9495 298.5446 40.8875 73.9892 561263.3262 1.3116 1.3694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2040000 WRITING COORDINATES TO RESTART FILE AT STEP 2040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5314.8 LDB: ============== END OF LOAD BALANCING =============== 5314.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5314.8 LDB: ============= START OF LOAD BALANCING ============== 5315.06 LDB: Largest compute 5785 load 0.024880 is 20.8% of average load 0.119491 LDB: Average compute 0.001362 is 1.1% of average load 0.119491 LDB: TIME 5315.06 LOAD: AVG 0.119491 MAX 0.170642 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.539 MB LDB: TIME 5315.06 LOAD: AVG 0.119491 MAX 0.170642 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.746 MB LDB: TIME 5315.06 LOAD: AVG 0.119491 MAX 0.170642 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5315.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5315.07 PRESSURE: 2041000 -41.3141 -62.1671 -59.7177 -62.1676 -68.6931 27.6013 -59.7171 27.6024 -252.35 GPRESSURE: 2041000 29.5799 -62.9468 -14.1459 -120.887 -22.4135 -24.4377 -85.1205 57.6474 -265.137 PRESSAVG: 2041000 -15.7161 -11.2455 -22.4778 -11.2455 7.53437 3.17685 -22.4778 3.17684 14.0685 GPRESSAVG: 2041000 -15.7212 -11.1842 -22.8628 -11.0081 7.63044 2.72657 -21.8864 3.30399 13.98 TIMING: 2041000 CPU: 5313.37, 0.00265774/step Wall: 5313.37, 0.00265774/step, 5.87582 hours remaining, 205.027344 MB of memory in use. ENERGY: 2041000 615.9700 1921.8288 1826.7740 102.3563 -212748.2631 17898.9071 0.0000 0.0000 34577.4418 -155804.9850 299.3396 -190382.4268 -155707.1332 299.5940 -120.7856 -85.9903 563132.7753 1.9623 1.9631 PRESSURE: 2042000 -96.3215 19.4603 -50.9633 19.4628 -61.5323 75.801 -50.963 75.7994 -58.744 GPRESSURE: 2042000 -57.9854 54.3669 -47.7097 5.34111 -18.0185 157.609 -49.8745 18.5885 -42.2911 PRESSAVG: 2042000 -0.545984 2.09557 -4.09748 2.09559 9.35338 -6.01602 -4.09749 -6.01602 3.32064 GPRESSAVG: 2042000 -0.518042 2.28497 -3.74556 1.79383 9.44565 -5.64109 -4.51869 -6.34998 3.27714 TIMING: 2042000 CPU: 5315.96, 0.00258751/step Wall: 5315.96, 0.00258751/step, 5.71983 hours remaining, 205.027344 MB of memory in use. ENERGY: 2042000 636.4397 1888.0387 1859.7633 98.7270 -213567.0901 18319.6117 0.0000 0.0000 34564.1940 -156200.3157 299.2249 -190764.5097 -156105.5996 299.3465 -72.1993 -39.4317 562091.9235 4.0427 4.0682 PRESSURE: 2043000 -355.374 -80.2809 229.984 -80.2802 201.096 44.1003 229.984 44.1016 -57.8633 GPRESSURE: 2043000 -380.993 -59.849 234.009 -100.456 231.765 -6.07066 211.076 36.1887 26.3816 PRESSAVG: 2043000 -13.3427 -49.583 14.0667 -49.583 9.20194 -19.3612 14.0667 -19.3613 10.3365 GPRESSAVG: 2043000 -13.2563 -49.6896 14.3003 -49.5489 9.11696 -19.4582 13.8698 -19.202 10.2473 TIMING: 2043000 CPU: 5318.56, 0.0026004/step Wall: 5318.56, 0.0026004/step, 5.7476 hours remaining, 205.027344 MB of memory in use. ENERGY: 2043000 606.3347 1917.3112 1839.7641 95.9559 -212880.7641 18004.9650 0.0000 0.0000 34531.4853 -155884.9478 298.9417 -190416.4332 -155792.4093 298.8327 -70.7138 -40.9489 562700.5134 2.0653 2.0360 PRESSURE: 2044000 -343.631 -128.675 59.5614 -128.675 -227.12 -38.2822 59.5624 -38.2805 54.0954 GPRESSURE: 2044000 -329.185 -65.3903 65.7473 -156.113 -148.205 -107.118 65.1087 -61.3964 59.6241 PRESSAVG: 2044000 -5.86872 -16.8416 14.8632 -16.8416 20.9416 -27.8179 14.8632 -27.8179 -11.6195 GPRESSAVG: 2044000 -5.90843 -17.1023 14.9327 -16.7719 21.07 -27.9965 14.7287 -27.933 -11.7323 TIMING: 2044000 CPU: 5321.15, 0.00258973/step Wall: 5321.15, 0.00258973/step, 5.72331 hours remaining, 205.027344 MB of memory in use. ENERGY: 2044000 597.5579 1926.6665 1849.0172 109.7060 -212774.8185 17971.7826 0.0000 0.0000 34493.9287 -155826.1596 298.6166 -190320.0883 -155725.1208 298.9297 -172.2184 -139.2553 563147.5825 1.1511 1.1431 LDB: ============= START OF LOAD BALANCING ============== 5325.17 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5325.17 LDB: =============== DONE WITH MIGRATION ================ 5325.17 LDB: ============= START OF LOAD BALANCING ============== 5325.44 LDB: Largest compute 5785 load 0.025058 is 21.0% of average load 0.119564 LDB: Average compute 0.001365 is 1.1% of average load 0.119564 LDB: TIME 5325.44 LOAD: AVG 0.119564 MAX 0.171198 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.082 MB LDB: TIME 5325.44 LOAD: AVG 0.119564 MAX 0.171198 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.285 MB LDB: TIME 5325.44 LOAD: AVG 0.119564 MAX 0.171198 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5325.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5325.45 PRESSURE: 2045000 -172.371 -100.82 1.52371 -100.82 -2.30407 -4.6959 1.52398 -4.69665 44.3732 GPRESSURE: 2045000 -184.967 -118.879 -20.5096 -97.5792 27.535 -23.3136 -29.6767 -44.7308 107.54 PRESSAVG: 2045000 39.4372 5.73009 -13.7335 5.73006 -17.2333 19.2301 -13.7335 19.2301 -12.4225 GPRESSAVG: 2045000 39.3687 5.77755 -13.881 6.0677 -17.2611 18.9388 -13.5504 19.2112 -12.3579 TIMING: 2045000 CPU: 5323.75, 0.00259963/step Wall: 5323.75, 0.00259963/step, 5.74446 hours remaining, 202.960938 MB of memory in use. ENERGY: 2045000 603.5812 1917.9237 1851.0573 112.7997 -213417.6079 18238.0554 0.0000 0.0000 34556.6170 -156137.5734 299.1593 -190694.1905 -156039.7740 298.6813 -43.4340 -16.6309 561678.8359 3.2605 3.2499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2045000 WRITING COORDINATES TO RESTART FILE AT STEP 2045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2046000 -394.687 -77.1064 -116.086 -77.1061 -165.692 -180.803 -116.085 -180.803 -181.036 GPRESSURE: 2046000 -363.509 19.6728 -69.6145 -109.445 -152.565 -132.12 -78.2018 -146.761 -134.028 PRESSAVG: 2046000 -6.53649 -8.45828 16.2198 -8.45827 6.2244 -5.63518 16.2199 -5.63516 3.89094 GPRESSAVG: 2046000 -6.60511 -8.65594 16.2318 -8.22572 6.5041 -5.18485 15.9099 -5.4387 3.63211 TIMING: 2046000 CPU: 5326.34, 0.00258956/step Wall: 5326.34, 0.00258956/step, 5.72148 hours remaining, 202.960938 MB of memory in use. ENERGY: 2046000 642.1082 1888.5895 1857.8734 86.6641 -212963.0456 17972.4572 0.0000 0.0000 34539.7871 -155975.5661 299.0136 -190515.3531 -155875.8936 297.9982 -247.1384 -216.7009 561661.9594 1.1930 1.1770 PRESSURE: 2047000 -91.5776 83.6549 40.4439 83.6543 -93.8146 -103.29 40.4428 -103.292 55.6985 GPRESSURE: 2047000 -102.21 30.0359 -16.4642 71.2927 -57.6841 -150.676 37.7108 -86.7809 113.342 PRESSAVG: 2047000 -15.6749 9.2932 -43.3867 9.29321 3.42075 36.0283 -43.3867 36.0283 10.1184 GPRESSAVG: 2047000 -15.7924 8.98121 -43.2084 9.17007 3.26282 35.9099 -43.6382 35.8109 10.448 TIMING: 2047000 CPU: 5328.91, 0.00257352/step Wall: 5328.91, 0.00257352/step, 5.68533 hours remaining, 202.960938 MB of memory in use. ENERGY: 2047000 632.7983 1868.5650 1823.9920 109.9635 -213171.2011 18119.2145 0.0000 0.0000 34272.8870 -156343.7807 296.7030 -190616.6678 -156252.1684 298.3411 -43.2312 -15.5174 560146.7870 -0.7119 -0.6939 PRESSURE: 2048000 -24.0377 127.802 91.0082 127.802 140.571 49.3759 91.0087 49.3748 -62.4482 GPRESSURE: 2048000 -32.9608 187.675 143.093 31.7797 191.565 66.3333 123.331 7.40494 -7.39168 PRESSAVG: 2048000 1.40275 -41.1271 36.8423 -41.1271 -46.9568 1.29222 36.8423 1.29226 32.4569 GPRESSAVG: 2048000 1.53368 -40.7453 36.8093 -41.5012 -46.9766 1.5672 36.8255 1.07022 32.4185 TIMING: 2048000 CPU: 5331.5, 0.00258425/step Wall: 5331.5, 0.00258425/step, 5.70833 hours remaining, 202.960938 MB of memory in use. ENERGY: 2048000 609.3091 1851.3288 1826.8789 106.7644 -213214.0232 18198.7301 0.0000 0.0000 34220.0011 -156401.0109 296.2452 -190621.0120 -156303.1636 297.1994 18.0285 50.4041 560991.8095 -4.3657 -4.3415 LDB: ============= START OF LOAD BALANCING ============== 5335.52 LDB: ============== END OF LOAD BALANCING =============== 5335.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5335.53 LDB: ============= START OF LOAD BALANCING ============== 5335.78 LDB: Largest compute 5797 load 0.024555 is 20.6% of average load 0.119446 LDB: Average compute 0.001363 is 1.1% of average load 0.119446 LDB: TIME 5335.79 LOAD: AVG 0.119446 MAX 0.171235 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.785 MB LDB: TIME 5335.79 LOAD: AVG 0.119446 MAX 0.171235 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.789 MB LDB: TIME 5335.79 LOAD: AVG 0.119446 MAX 0.171235 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5335.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5335.79 PRESSURE: 2049000 -40.6926 206.125 2.87444 206.125 -242.804 -85.3988 2.87329 -85.3971 136.393 GPRESSURE: 2049000 -0.784159 162.223 -30.8684 190.177 -196.98 -24.5642 115.572 -93.3154 134.208 PRESSAVG: 2049000 -22.6048 22.6762 20.9706 22.6763 -28.5561 -1.93169 20.9706 -1.93172 31.4832 GPRESSAVG: 2049000 -22.6879 22.6715 21.1288 22.8052 -28.5975 -2.02546 20.5681 -1.76127 31.6017 TIMING: 2049000 CPU: 5334.09, 0.00259697/step Wall: 5334.09, 0.00259697/step, 5.7357 hours remaining, 205.085938 MB of memory in use. ENERGY: 2049000 657.9483 1859.1832 1856.6624 120.8249 -213102.3574 18061.8357 0.0000 0.0000 34496.7269 -156049.1759 298.6408 -190545.9028 -155954.3387 298.0512 -49.0345 -21.1852 561873.8978 -6.5592 -6.5613 PRESSURE: 2050000 5.48125 -72.9377 57.6959 -72.9375 -85.5143 81.4661 57.6952 81.466 0.517123 GPRESSURE: 2050000 42.789 -129.132 112.795 -41.7864 -57.0684 52.6985 33.5421 74.3921 44.6588 PRESSAVG: 2050000 -15.71 34.1799 -15.431 34.1799 10.3945 -2.34747 -15.4311 -2.34749 14.9178 GPRESSAVG: 2050000 -15.5535 34.3607 -15.4842 33.6733 10.6478 -2.74349 -14.9285 -2.07748 14.7563 TIMING: 2050000 CPU: 5336.67, 0.00257836/step Wall: 5336.67, 0.00257836/step, 5.69388 hours remaining, 205.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2050000 637.5295 1838.4084 1836.6139 103.0257 -213211.6844 18170.3080 0.0000 0.0000 34596.9437 -156028.8553 299.5084 -190625.7989 -155936.7874 298.9897 -26.5053 10.1265 561161.9131 3.2008 3.2835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2050000 WRITING COORDINATES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2051000 -171.848 -15.2908 53.3921 -15.292 318.062 -83.4189 53.3919 -83.419 351.085 GPRESSURE: 2051000 -100.345 10.7348 131.424 -63.0571 324.99 -106.189 -26.463 -23.6093 374.486 PRESSAVG: 2051000 -53.7113 12.5936 2.05258 12.5935 36.9737 3.13001 2.05257 3.13001 25.7321 GPRESSAVG: 2051000 -53.8255 12.6789 2.34123 12.5571 36.8457 3.31437 1.67132 2.6797 25.9104 TIMING: 2051000 CPU: 5340.86, 0.00418747/step Wall: 5340.86, 0.00418747/step, 9.24617 hours remaining, 205.097656 MB of memory in use. ENERGY: 2051000 679.8189 1907.9676 1850.2119 106.7161 -213480.4733 18495.9237 0.0000 0.0000 34619.5482 -155820.2868 299.7041 -190439.8350 -155727.2885 298.7187 165.7663 199.7105 559681.9483 2.9982 2.9769 PRESSURE: 2052000 203.949 107.175 34.6964 107.174 110.911 -34.8986 34.6966 -34.8982 -41.0478 GPRESSURE: 2052000 228.48 41.5561 25.8327 137.803 166.34 -1.23879 57.1474 -108.097 -22.8643 PRESSAVG: 2052000 -11.1458 16.7841 34.0604 16.7841 9.99712 -13.4085 34.0604 -13.4085 -0.23041 GPRESSAVG: 2052000 -11.0508 16.795 33.9469 17.3725 10.1048 -13.0948 34.4827 -13.373 -0.396316 TIMING: 2052000 CPU: 5343.43, 0.00257343/step Wall: 5343.43, 0.00257343/step, 5.68157 hours remaining, 205.097656 MB of memory in use. ENERGY: 2052000 675.3526 1811.7334 1824.0226 104.5202 -213615.0794 18698.5016 0.0000 0.0000 34482.4615 -156018.4876 298.5173 -190500.9491 -155921.0759 299.3680 91.2710 123.9851 562879.4936 -0.4597 -0.4474 LDB: ============= START OF LOAD BALANCING ============== 5347.45 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5347.45 LDB: =============== DONE WITH MIGRATION ================ 5347.45 LDB: ============= START OF LOAD BALANCING ============== 5347.71 LDB: Largest compute 5797 load 0.024227 is 20.3% of average load 0.119528 LDB: Average compute 0.001368 is 1.1% of average load 0.119528 LDB: TIME 5347.72 LOAD: AVG 0.119528 MAX 0.171184 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.988 MB LDB: TIME 5347.72 LOAD: AVG 0.119528 MAX 0.171184 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.988 MB LDB: TIME 5347.72 LOAD: AVG 0.119528 MAX 0.171184 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5347.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5347.72 PRESSURE: 2053000 119.774 -150.695 -38.3335 -150.695 35.813 79.8633 -38.3337 79.8642 107.279 GPRESSURE: 2053000 121.533 -149.934 -45.4829 -147.023 136.81 61.6666 -65.8814 78.2126 121.611 PRESSAVG: 2053000 30.5859 -13.5426 38.4308 -13.5426 -15.8053 7.60929 38.4309 7.60929 6.10173 GPRESSAVG: 2053000 30.4294 -13.7927 38.0866 -13.424 -16.0409 7.18318 38.2351 8.18155 6.37167 TIMING: 2053000 CPU: 5346.02, 0.00258625/step Wall: 5346.02, 0.00258625/step, 5.70914 hours remaining, 205.296875 MB of memory in use. ENERGY: 2053000 633.4063 1924.3054 1840.4738 108.6137 -213066.1087 18336.2346 0.0000 0.0000 34460.5191 -155762.5558 298.3274 -190223.0749 -155675.7155 299.0754 87.6219 126.6513 561860.4136 6.9608 6.9201 PRESSURE: 2054000 73.8608 -74.4696 -20.0248 -74.4686 -221.021 45.778 -20.0251 45.7785 -368.381 GPRESSURE: 2054000 86.1807 -111.08 55.7242 -52.911 -188.267 -56.591 41.6184 -12.5671 -321.669 PRESSAVG: 2054000 -27.6431 3.98886 6.44961 3.98886 -47.0063 27.7071 6.44958 27.7071 67.2585 GPRESSAVG: 2054000 -27.6239 3.98559 6.94545 4.16606 -47.0042 27.9044 6.51257 27.5843 67.2835 TIMING: 2054000 CPU: 5348.6, 0.00258218/step Wall: 5348.6, 0.00258218/step, 5.69944 hours remaining, 205.296875 MB of memory in use. ENERGY: 2054000 643.2917 1912.2862 1875.8102 103.4981 -212757.9194 17872.6973 0.0000 0.0000 34700.9170 -155649.4188 300.4085 -190350.3358 -155559.7285 299.8700 -171.8471 -141.2518 562394.3861 -2.4636 -2.4482 PRESSURE: 2055000 173.976 -32.4427 118.523 -32.4419 -159.799 66.0602 118.523 66.059 -38.8659 GPRESSURE: 2055000 183.274 -67.4953 92.2513 15.1534 -150.354 -11.5336 124.416 91.6109 35.6813 PRESSAVG: 2055000 28.5734 3.66815 -6.00212 3.66815 -16.3303 15.397 -6.00211 15.397 -6.59874 GPRESSAVG: 2055000 28.5454 3.31542 -6.73216 3.68526 -16.3963 15.4606 -5.49096 15.1523 -6.62049 TIMING: 2055000 CPU: 5351.19, 0.00258964/step Wall: 5351.19, 0.00258964/step, 5.71519 hours remaining, 205.296875 MB of memory in use. ENERGY: 2055000 669.0305 1921.4838 1835.1344 102.9605 -212417.1302 18114.7725 0.0000 0.0000 34361.7609 -155411.9876 297.4724 -189773.7486 -155315.3321 299.4946 -8.2298 22.8669 564939.0559 1.8815 1.8429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2055000 WRITING COORDINATES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2056000 -88.1438 86.0047 110.795 86.0036 -330.766 -78.9843 110.794 -78.9848 31.9389 GPRESSURE: 2056000 -58.1097 107.769 181.332 93.312 -278.171 -47.3405 14.5404 -84.518 56.4716 PRESSAVG: 2056000 7.63476 -2.83503 -8.98714 -2.83501 -37.5285 -18.9321 -8.98717 -18.9321 21.6795 GPRESSAVG: 2056000 7.54338 -2.42581 -8.4392 -3.12784 -37.5544 -18.8458 -9.44532 -18.7206 21.586 TIMING: 2056000 CPU: 5353.82, 0.00263539/step Wall: 5353.82, 0.00263539/step, 5.81542 hours remaining, 205.296875 MB of memory in use. ENERGY: 2056000 646.5015 1889.0516 1843.9761 108.7739 -213168.2042 18185.8953 0.0000 0.0000 34609.2846 -155884.7214 299.6152 -190494.0059 -155797.3081 299.4624 -128.9902 -93.2698 563293.6294 -2.7381 -2.8083 LDB: ============= START OF LOAD BALANCING ============== 5357.86 LDB: ============== END OF LOAD BALANCING =============== 5357.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5357.86 LDB: ============= START OF LOAD BALANCING ============== 5358.13 LDB: Largest compute 5785 load 0.024328 is 20.4% of average load 0.119481 LDB: Average compute 0.001369 is 1.1% of average load 0.119481 LDB: TIME 5358.13 LOAD: AVG 0.119481 MAX 0.171922 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.301 MB LDB: TIME 5358.13 LOAD: AVG 0.119481 MAX 0.171922 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.301 MB LDB: TIME 5358.13 LOAD: AVG 0.119481 MAX 0.171922 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.301 MB LDB: ============== END OF LOAD BALANCING =============== 5358.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5358.14 PRESSURE: 2057000 -0.0537364 -108.748 -11.5049 -108.748 -203.28 -25.3205 -11.5046 -25.3206 -291.435 GPRESSURE: 2057000 61.4272 -33.7689 -22.236 -105.949 -151.907 -62.5737 17.8347 -45.1485 -303.674 PRESSAVG: 2057000 29.8757 6.19344 18.4305 6.19342 -43.5865 -4.77204 18.4305 -4.77201 17.1701 GPRESSAVG: 2057000 29.7245 6.53508 18.6245 6.46184 -43.3889 -5.27896 18.7764 -4.37893 16.9052 TIMING: 2057000 CPU: 5356.44, 0.00261462/step Wall: 5356.44, 0.00261462/step, 5.76887 hours remaining, 204.371094 MB of memory in use. ENERGY: 2057000 662.1752 1907.2999 1823.3218 108.3488 -213190.8124 18162.3214 0.0000 0.0000 34555.0118 -155972.3335 299.1454 -190527.3453 -155882.4045 298.9457 -164.9231 -131.3846 562397.2449 1.1531 1.0803 PRESSURE: 2058000 -72.1272 35.3402 -46.5081 35.3399 131.118 89.1787 -46.5075 89.1796 -16.6556 GPRESSURE: 2058000 -65.0802 69.1698 -43.4712 90.2694 159.005 53.9011 -100.046 156.002 38.2457 PRESSAVG: 2058000 29.1455 17.9749 -13.9037 17.9749 17.0711 35.147 -13.9038 35.147 -37.0099 GPRESSAVG: 2058000 29.198 17.3014 -13.9178 17.8969 16.7988 35.5185 -14.1871 34.8458 -36.7593 TIMING: 2058000 CPU: 5359.03, 0.00259514/step Wall: 5359.03, 0.00259514/step, 5.72517 hours remaining, 204.574219 MB of memory in use. ENERGY: 2058000 621.4764 1962.9732 1855.3148 105.3775 -212480.8271 18021.7662 0.0000 0.0000 34410.8805 -155503.0386 297.8976 -189913.9191 -155408.7150 299.4747 14.1116 44.0568 562253.6684 3.0689 3.0791 PRESSURE: 2059000 -22.817 -6.66317 160.52 -6.66398 -43.2578 95.5227 160.52 95.5216 208.951 GPRESSURE: 2059000 25.0441 22.4162 197.398 -12.9756 -45.2736 158.476 51.7533 31.0685 261.993 PRESSAVG: 2059000 28.0714 13.0512 2.4575 13.0512 -5.44117 34.1642 2.4575 34.1641 -15.7401 GPRESSAVG: 2059000 28.0534 13.6773 2.41127 12.8974 -5.45923 34.1449 2.28507 34.0328 -15.8533 TIMING: 2059000 CPU: 5361.62, 0.00258341/step Wall: 5361.62, 0.00258341/step, 5.69858 hours remaining, 204.585938 MB of memory in use. ENERGY: 2059000 643.1004 1949.2902 1828.6722 112.0646 -212955.1451 18301.1672 0.0000 0.0000 34689.1866 -155431.6639 300.3070 -190120.8505 -155334.6186 300.2344 47.6253 80.5878 563156.8245 2.2967 2.2470 PRESSURE: 2060000 122.927 -112.656 41.6376 -112.656 -210.361 164.185 41.6381 164.185 102.633 GPRESSURE: 2060000 159.477 -130.879 33.2151 -81.4611 -148.238 148.166 55.4169 198.454 90.436 PRESSAVG: 2060000 -7.7017 -10.8042 -16.1237 -10.8042 19.8336 -15.1883 -16.1237 -15.1883 3.13187 GPRESSAVG: 2060000 -7.61225 -10.5418 -16.2195 -11.2432 19.5891 -15.1421 -15.9853 -15.0738 3.23263 TIMING: 2060000 CPU: 5364.2, 0.00258076/step Wall: 5364.2, 0.00258076/step, 5.69201 hours remaining, 204.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060000 612.7780 1917.6940 1847.4496 112.0056 -212578.0266 17898.4959 0.0000 0.0000 34536.8746 -155652.7289 298.9884 -190189.6035 -155562.3881 299.9017 5.0662 33.8916 560217.7432 5.0879 5.0698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2060000 WRITING COORDINATES TO RESTART FILE AT STEP 2060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5368.24 LDB: ============== END OF LOAD BALANCING =============== 5368.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5368.24 LDB: ============= START OF LOAD BALANCING ============== 5368.5 LDB: Largest compute 5797 load 0.023529 is 19.7% of average load 0.119564 LDB: Average compute 0.001361 is 1.1% of average load 0.119564 LDB: TIME 5368.51 LOAD: AVG 0.119564 MAX 0.168837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 5368.51 LOAD: AVG 0.119564 MAX 0.168837 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.027 MB LDB: TIME 5368.51 LOAD: AVG 0.119564 MAX 0.168837 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.027 MB LDB: ============== END OF LOAD BALANCING =============== 5368.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5368.51 PRESSURE: 2061000 -47.2651 -157.946 156.421 -157.947 243.131 -28.2857 156.42 -28.287 168.395 GPRESSURE: 2061000 8.91896 -123.749 181.105 -135.248 246.265 -54.9935 122.769 -72.4947 218.038 PRESSAVG: 2061000 -52.6623 -0.0390238 -9.50337 -0.0389985 -1.39916 3.85061 -9.50339 3.85065 48.6253 GPRESSAVG: 2061000 -52.8635 -0.554399 -9.62924 0.261065 -1.56696 3.9281 -9.41944 3.80796 48.6166 TIMING: 2061000 CPU: 5366.81, 0.00261041/step Wall: 5366.81, 0.00261041/step, 5.75668 hours remaining, 206.367188 MB of memory in use. ENERGY: 2061000 618.5492 1890.5510 1815.3397 90.4683 -213203.4941 18490.6645 0.0000 0.0000 34464.2614 -155833.6600 298.3598 -190297.9213 -155743.6849 298.7816 121.4203 157.7409 562438.3838 -1.8121 -1.9379 PRESSURE: 2062000 0.318585 -78.9573 -127.142 -78.9565 -237.718 -39.3692 -127.143 -39.3681 34.7361 GPRESSURE: 2062000 22.2803 -147.854 -85.409 -2.82651 -211.203 -52.4426 -142.345 -47.8268 78.1547 PRESSAVG: 2062000 -18.197 -21.4121 -19.7663 -21.4121 6.44286 -24.7205 -19.7663 -24.7205 15.2907 GPRESSAVG: 2062000 -18.3364 -21.2871 -19.4239 -21.203 6.54845 -25.0928 -19.4742 -24.5271 15.1606 TIMING: 2062000 CPU: 5369.39, 0.00257775/step Wall: 5369.39, 0.00257775/step, 5.68394 hours remaining, 206.367188 MB of memory in use. ENERGY: 2062000 653.0313 1900.6369 1860.1687 108.0976 -212804.7892 17870.5541 0.0000 0.0000 34648.2639 -155764.0367 299.9527 -190412.3005 -155673.0283 299.0930 -67.5545 -36.9226 560630.7632 1.1789 1.1242 PRESSURE: 2063000 -148.73 11.4027 -16.2497 11.4038 -138.435 -46.8814 -16.2495 -46.8809 -75.241 GPRESSURE: 2063000 -138.958 42.7832 65.4084 -34.5889 -101.666 -80.9559 -29.8196 16.964 -40.7964 PRESSAVG: 2063000 11.8268 -8.15433 -27.2401 -8.15431 -24.4423 7.15327 -27.2401 7.15327 -6.07911 GPRESSAVG: 2063000 12.0048 -8.79363 -27.8532 -8.25487 -24.5851 7.42242 -27.1484 6.66144 -6.13002 TIMING: 2063000 CPU: 5371.98, 0.00259498/step Wall: 5371.98, 0.00259498/step, 5.72122 hours remaining, 206.367188 MB of memory in use. ENERGY: 2063000 628.8919 1837.7736 1845.0917 115.4296 -212963.4914 18221.4917 0.0000 0.0000 34764.7713 -155550.0416 300.9613 -190314.8130 -155454.5208 300.0403 -120.8023 -93.8067 563769.0159 -6.2315 -6.2368 PRESSURE: 2064000 103.972 -43.3995 -59.5587 -43.3993 153.4 192.743 -59.5595 192.742 52.8139 GPRESSURE: 2064000 137.963 -5.17711 -77.8205 62.4594 153.613 291.767 -9.60785 105.952 121.404 PRESSAVG: 2064000 -23.7377 21.29 -2.66063 21.29 29.0347 4.48556 -2.66064 4.48549 -1.05852 GPRESSAVG: 2064000 -23.8091 21.7775 -2.17006 21.0383 28.9456 4.42124 -2.66428 4.77136 -1.10144 TIMING: 2064000 CPU: 5374.57, 0.00258855/step Wall: 5374.57, 0.00258855/step, 5.70631 hours remaining, 206.367188 MB of memory in use. ENERGY: 2064000 634.7526 1884.1045 1825.3163 114.4815 -213040.3246 18302.4305 0.0000 0.0000 34483.1422 -155796.0970 298.5232 -190279.2392 -155695.7600 299.6406 103.3954 137.6596 560692.9555 1.4128 1.3450 LDB: ============= START OF LOAD BALANCING ============== 5378.6 LDB: ============== END OF LOAD BALANCING =============== 5378.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5378.6 LDB: ============= START OF LOAD BALANCING ============== 5378.86 LDB: Largest compute 5797 load 0.024042 is 20.1% of average load 0.119477 LDB: Average compute 0.001362 is 1.1% of average load 0.119477 LDB: TIME 5378.86 LOAD: AVG 0.119477 MAX 0.169978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.059 MB LDB: TIME 5378.86 LOAD: AVG 0.119477 MAX 0.169978 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.129 MB LDB: TIME 5378.86 LOAD: AVG 0.119477 MAX 0.169978 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5378.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5378.87 PRESSURE: 2065000 -138.75 29.1378 -23.8684 29.1379 39.3632 -62.9135 -23.869 -62.9141 -97.2074 GPRESSURE: 2065000 -68.8958 -7.15105 11.7307 -22.2303 84.3021 -106.39 -5.16967 -59.3178 -122.941 PRESSAVG: 2065000 -19.6692 -35.6075 14.2205 -35.6075 16.5678 29.7598 14.2206 29.7597 28.8959 GPRESSAVG: 2065000 -19.7553 -35.7172 14.3432 -35.4426 16.7347 29.8359 14.1939 29.899 28.6263 TIMING: 2065000 CPU: 5377.17, 0.00260222/step Wall: 5377.17, 0.00260222/step, 5.73573 hours remaining, 205.027344 MB of memory in use. ENERGY: 2065000 636.5864 1868.4038 1832.0677 97.4641 -212780.9983 18134.3840 0.0000 0.0000 34336.8393 -155875.2529 297.2567 -190212.0922 -155780.4736 299.3669 -65.5315 -35.8448 563281.3105 8.5982 8.5352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2065000 WRITING COORDINATES TO RESTART FILE AT STEP 2065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2066000 -248.865 27.4237 19.0274 27.4238 -131.451 51.0956 19.0281 51.0971 -86.3015 GPRESSURE: 2066000 -243.069 13.4094 -14.7341 38.5815 -47.9924 77.309 70.9689 29.3142 -72.5664 PRESSAVG: 2066000 -11.2784 5.28809 27.3936 5.28805 11.71 4.95911 27.3937 4.95913 9.65345 GPRESSAVG: 2066000 -11.2843 5.53527 27.5495 5.15197 11.4725 4.99764 27.2652 5.17858 9.66807 TIMING: 2066000 CPU: 5379.85, 0.00267282/step Wall: 5379.85, 0.00267282/step, 5.89061 hours remaining, 205.230469 MB of memory in use. ENERGY: 2066000 648.5102 1947.3598 1834.2177 99.9418 -212960.1345 17939.6505 0.0000 0.0000 34497.9802 -155992.4743 298.6517 -190490.4545 -155904.0798 298.1100 -155.5393 -121.2091 561762.5516 3.3617 3.2854 PRESSURE: 2067000 29.1496 -64.4908 60.4501 -64.4902 -29.281 114.779 60.4506 114.781 -194.299 GPRESSURE: 2067000 21.0953 -70.0204 55.5993 -64.5069 7.10904 29.5718 6.65329 57.8525 -143.659 PRESSAVG: 2067000 -3.21695 -19.5614 -8.26295 -19.5614 -19.5259 7.88933 -8.263 7.88933 33.3811 GPRESSAVG: 2067000 -3.06626 -19.3315 -8.09476 -19.8497 -19.665 7.62003 -8.2961 7.96782 33.4057 TIMING: 2067000 CPU: 5382.42, 0.00257715/step Wall: 5382.42, 0.00257715/step, 5.67904 hours remaining, 205.230469 MB of memory in use. ENERGY: 2067000 610.7469 1856.5662 1846.9682 101.5826 -213425.1182 18113.3310 0.0000 0.0000 34375.8680 -156520.0552 297.5945 -190895.9232 -156430.9462 297.9096 -64.8103 -38.4850 561330.9091 3.5461 3.5582 PRESSURE: 2068000 263.771 -95.2128 -33.6883 -95.2129 131.637 -14.9135 -33.6891 -14.9127 49.063 GPRESSURE: 2068000 311.548 -151.58 -55.3144 -98.6941 187.469 -25.4917 -71.1844 -0.363171 22.5757 PRESSAVG: 2068000 0.147302 -20.397 11.9128 -20.3971 3.58991 -1.13596 11.9128 -1.13595 -2.88689 GPRESSAVG: 2068000 0.0922391 -20.4582 12.0879 -20.3349 3.51349 -1.20829 12.0057 -1.00698 -2.78901 TIMING: 2068000 CPU: 5385.01, 0.00258469/step Wall: 5385.01, 0.00258469/step, 5.69492 hours remaining, 205.230469 MB of memory in use. ENERGY: 2068000 607.2056 1913.2659 1807.8061 99.6513 -213503.3408 18429.1922 0.0000 0.0000 34331.2627 -156314.9570 297.2084 -190646.2197 -156214.7361 297.0934 148.1569 173.8644 560953.8718 0.2834 0.2722 LDB: ============= START OF LOAD BALANCING ============== 5389.03 LDB: ============== END OF LOAD BALANCING =============== 5389.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5389.03 LDB: ============= START OF LOAD BALANCING ============== 5389.29 LDB: Largest compute 5785 load 0.023876 is 20.0% of average load 0.119560 LDB: Average compute 0.001365 is 1.1% of average load 0.119560 LDB: TIME 5389.3 LOAD: AVG 0.11956 MAX 0.168421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.566 MB LDB: TIME 5389.3 LOAD: AVG 0.11956 MAX 0.168421 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: TIME 5389.3 LOAD: AVG 0.11956 MAX 0.168421 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5389.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5389.3 PRESSURE: 2069000 -239.318 145.621 80.9852 145.621 108.817 -94.408 80.9845 -94.4074 138.968 GPRESSURE: 2069000 -255.406 81.6854 115.208 214.471 148.593 -97.6612 114.561 -105.54 204.506 PRESSAVG: 2069000 24.9339 9.17879 -19.0483 9.17878 -6.19023 -0.679509 -19.0483 -0.679496 -2.38227 GPRESSAVG: 2069000 24.5616 9.22284 -19.049 9.32213 -6.15579 -0.42768 -18.9801 -1.01201 -2.15937 TIMING: 2069000 CPU: 5387.6, 0.00259491/step Wall: 5387.6, 0.00259491/step, 5.71673 hours remaining, 204.257812 MB of memory in use. ENERGY: 2069000 608.9417 1910.6690 1836.5164 105.0203 -213104.9939 18181.9824 0.0000 0.0000 34294.1475 -156167.7165 296.8871 -190461.8640 -156074.6879 298.0392 2.8222 32.5644 561153.0714 5.4538 5.4155 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2070000 WRITING COORDINATES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2070000 -406.025 64.1233 -19.6151 64.1223 83.164 28.6379 -19.6156 28.6376 -2.89784 GPRESSURE: 2070000 -354.431 -18.9884 31.6017 70.4893 85.603 -2.85396 -90.2806 -68.5839 35.3114 PRESSAVG: 2070000 -26.4841 13.1883 14.4843 13.1883 49.635 -10.5729 14.4844 -10.5729 -24.4638 GPRESSAVG: 2070000 -26.5367 13.1068 14.5686 13.047 49.6531 -10.7417 14.4409 -10.5345 -24.516 TIMING: 2070000 CPU: 5390.21, 0.00261193/step Wall: 5390.21, 0.00261193/step, 5.7535 hours remaining, 204.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070000 670.4479 1900.2408 1856.3529 105.9151 -213106.7428 18117.5879 0.0000 0.0000 34367.1855 -156089.0126 297.5194 -190456.1981 -155997.9371 298.1641 -108.5863 -77.8388 562042.0688 -0.4376 -0.4666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2070000 WRITING VELOCITIES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2071000 -114.386 75.4724 13.6117 75.4713 40.5215 46.3063 13.6121 46.3045 -190.713 GPRESSURE: 2071000 -90.9059 52.8441 84.0152 136.261 84.5188 95.3048 -11.1886 75.7945 -170.64 PRESSAVG: 2071000 6.63968 -8.86483 -9.70819 -8.86486 10.2714 15.4063 -9.7082 15.4063 -25.0976 GPRESSAVG: 2071000 6.7952 -8.72761 -9.53546 -9.07925 10.338 15.4271 -9.68334 15.0625 -25.3708 TIMING: 2071000 CPU: 5392.8, 0.00258422/step Wall: 5392.8, 0.00258422/step, 5.69174 hours remaining, 204.585938 MB of memory in use. ENERGY: 2071000 619.2497 1890.3914 1840.6467 98.6583 -213210.0345 18135.2990 0.0000 0.0000 34437.8846 -156187.9048 298.1314 -190625.7894 -156100.4009 298.1911 -88.1925 -59.0090 562479.8317 -2.7288 -2.7459 PRESSURE: 2072000 -145.07 103.542 39.0647 103.542 181.049 12.9016 39.0651 12.9025 -10.6615 GPRESSURE: 2072000 -78.5924 111.378 19.4176 130.444 176.813 -3.1816 70.6996 -24.4868 14.8493 PRESSAVG: 2072000 6.95036 27.2281 -5.61011 27.2281 -15.7576 15.6346 -5.61014 15.6347 13.387 GPRESSAVG: 2072000 7.0654 27.2212 -6.03932 27.4462 -16.1003 15.3211 -4.94559 15.8289 13.4778 TIMING: 2072000 CPU: 5395.37, 0.00257495/step Wall: 5395.37, 0.00257495/step, 5.67061 hours remaining, 204.585938 MB of memory in use. ENERGY: 2072000 647.8697 1894.4260 1860.2187 123.7561 -213238.7743 18328.4215 0.0000 0.0000 34511.8548 -155872.2276 298.7718 -190384.0824 -155778.1802 298.5737 8.4391 37.6899 561685.1132 1.5266 1.4810 LDB: ============= START OF LOAD BALANCING ============== 5399.39 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5399.39 LDB: =============== DONE WITH MIGRATION ================ 5399.39 LDB: ============= START OF LOAD BALANCING ============== 5399.65 LDB: Largest compute 5785 load 0.025630 is 21.4% of average load 0.119520 LDB: Average compute 0.001367 is 1.1% of average load 0.119520 LDB: TIME 5399.66 LOAD: AVG 0.11952 MAX 0.170109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.219 MB LDB: TIME 5399.66 LOAD: AVG 0.11952 MAX 0.170109 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.219 MB LDB: TIME 5399.66 LOAD: AVG 0.11952 MAX 0.170109 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5399.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5399.66 PRESSURE: 2073000 -116.108 44.9614 -63.5473 44.9606 -84.8833 24.6866 -63.5477 24.6873 -151.023 GPRESSURE: 2073000 -141.308 0.709819 -7.43648 128.062 -61.1091 -6.21949 -112.836 0.733581 -59.0097 PRESSAVG: 2073000 -26.7239 -4.04364 -22.1003 -4.04363 39.6265 6.57494 -22.1003 6.57496 -24.9956 GPRESSAVG: 2073000 -26.4846 -3.80127 -21.8027 -4.07759 39.4533 7.05146 -22.9159 6.26347 -24.966 TIMING: 2073000 CPU: 5397.96, 0.00258297/step Wall: 5397.96, 0.00258297/step, 5.68756 hours remaining, 205.074219 MB of memory in use. ENERGY: 2073000 635.8874 1878.8646 1845.7612 98.9123 -212716.5685 18046.6626 0.0000 0.0000 34408.3449 -155802.1355 297.8757 -190210.4804 -155701.6883 298.7130 -117.3378 -87.1423 563769.1732 -4.0310 -3.9991 PRESSURE: 2074000 -158.257 -79.0403 97.0525 -79.0408 -193.993 -12.8149 97.0523 -12.8159 -149.692 GPRESSURE: 2074000 -106.335 -102.148 93.0772 6.64876 -154.369 -159.351 94.3814 101.826 -121.282 PRESSAVG: 2074000 -15.7769 46.889 -0.125903 46.8891 12.7904 -28.6016 -0.125911 -28.6017 21.3826 GPRESSAVG: 2074000 -16.0609 46.9379 -0.650452 46.7476 13.0516 -29.1634 0.483561 -28.0809 21.2748 TIMING: 2074000 CPU: 5400.52, 0.00256826/step Wall: 5400.52, 0.00256826/step, 5.65446 hours remaining, 205.140625 MB of memory in use. ENERGY: 2074000 648.6818 1837.1901 1822.7602 111.5000 -212753.5991 18023.1810 0.0000 0.0000 34398.7871 -155911.4988 297.7929 -190310.2859 -155812.9231 298.6034 -167.3139 -127.3286 562182.0142 6.1320 6.0885 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2075000 WRITING COORDINATES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2075000 -209.313 -58.2371 -90.0043 -58.237 -39.3912 -100.667 -90.0049 -100.667 -101.957 GPRESSURE: 2075000 -144.009 -156.102 -9.19977 20.4304 -64.2537 11.9919 -59.9668 -117.002 -44.956 PRESSAVG: 2075000 -23.722 22.0351 -6.36658 22.0351 5.44293 -20.7845 -6.3666 -20.7844 12.969 GPRESSAVG: 2075000 -23.792 21.4401 -5.92731 22.5578 5.29302 -20.7403 -6.3535 -20.9354 12.9208 TIMING: 2075000 CPU: 5403.1, 0.00257399/step Wall: 5403.1, 0.00257399/step, 5.66636 hours remaining, 205.140625 MB of memory in use. ENERGY: 2075000 651.8399 1847.1414 1860.9065 104.6233 -212947.4029 18013.2751 0.0000 0.0000 34378.1674 -156091.4492 297.6144 -190469.6167 -155994.1582 298.3937 -116.8873 -84.4063 562209.0701 -1.7700 -1.8594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2075000 WRITING VELOCITIES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2076000 -119.841 -122.054 20.8025 -122.055 -269.34 8.50252 20.802 8.50247 -254.243 GPRESSURE: 2076000 -125.649 -106.042 11.3302 -95.3036 -237.834 -14.0713 -62.7141 -36.2013 -177.05 PRESSAVG: 2076000 5.34389 6.6716 -22.8956 6.67159 5.92046 14.9619 -22.8957 14.9619 -5.26096 GPRESSAVG: 2076000 5.03996 6.93401 -22.9992 6.40614 5.9893 15.11 -23.0788 15.0749 -5.35129 TIMING: 2076000 CPU: 5405.68, 0.00258091/step Wall: 5405.68, 0.00258091/step, 5.68086 hours remaining, 205.140625 MB of memory in use. ENERGY: 2076000 670.8608 1864.4728 1841.3526 117.1811 -213032.7248 18033.4804 0.0000 0.0000 34362.6157 -156142.7613 297.4798 -190505.3770 -156054.6160 297.9734 -214.4746 -180.1777 562177.3937 2.0011 1.8927 LDB: ============= START OF LOAD BALANCING ============== 5409.7 LDB: ============== END OF LOAD BALANCING =============== 5409.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5409.71 LDB: ============= START OF LOAD BALANCING ============== 5409.96 LDB: Largest compute 5797 load 0.024677 is 20.6% of average load 0.119535 LDB: Average compute 0.001360 is 1.1% of average load 0.119535 LDB: TIME 5409.97 LOAD: AVG 0.119535 MAX 0.170016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.324 MB LDB: TIME 5409.97 LOAD: AVG 0.119535 MAX 0.170016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.395 MB LDB: TIME 5409.97 LOAD: AVG 0.119535 MAX 0.170016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.395 MB LDB: ============== END OF LOAD BALANCING =============== 5409.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5409.97 PRESSURE: 2077000 -92.779 39.8747 -62.8172 39.8728 -47.2842 68.9006 -62.8175 68.9006 -79.7225 GPRESSURE: 2077000 -69.8193 112.535 -26.8687 14.2289 8.50465 27.6146 -69.8327 26.0123 -45.0117 PRESSAVG: 2077000 -9.08397 13.5554 13.5857 13.5553 -1.1098 -1.72261 13.5857 -1.72259 2.73399 GPRESSAVG: 2077000 -9.00707 14.1789 14.1134 13.524 -0.872739 -1.99069 13.4985 -2.0774 2.6141 TIMING: 2077000 CPU: 5408.27, 0.00258903/step Wall: 5408.27, 0.00258903/step, 5.69803 hours remaining, 203.542969 MB of memory in use. ENERGY: 2077000 623.8443 1799.4627 1859.0443 113.9682 -213366.5617 18274.8213 0.0000 0.0000 34428.4875 -156266.9333 298.0501 -190695.4209 -156169.4657 297.7473 -73.2619 -35.4421 562700.6379 -2.4866 -2.4219 PRESSURE: 2078000 82.5895 125.607 36.0764 125.608 -137.084 88.8038 36.077 88.8028 17.9888 GPRESSURE: 2078000 119.044 204.098 51.8191 55.1415 -85.3679 15.3434 -3.77398 83.2588 26.8365 PRESSAVG: 2078000 1.85594 -2.28635 34.4858 -2.28637 27.2467 3.39358 34.4858 3.39356 -12.865 GPRESSAVG: 2078000 1.9499 -3.17229 34.0884 -1.96122 27.1307 3.42866 34.6208 3.40978 -12.9328 TIMING: 2078000 CPU: 5410.84, 0.00257237/step Wall: 5410.84, 0.00257237/step, 5.66063 hours remaining, 203.542969 MB of memory in use. ENERGY: 2078000 610.0149 1866.7245 1818.4816 121.8141 -212969.9024 17977.8982 0.0000 0.0000 34481.1648 -156093.8043 298.5061 -190574.9691 -155997.5935 298.4271 -12.1686 20.1710 561584.2288 5.4125 5.3826 PRESSURE: 2079000 2.05029 7.06593 -21.4802 7.06512 41.32 -185.425 -21.4804 -185.426 112.916 GPRESSURE: 2079000 -44.5175 29.1185 -80.2705 -76.1358 109.898 -208.397 116.702 -192.692 174.335 PRESSAVG: 2079000 -19.5697 -9.73474 13.1285 -9.73473 5.00505 8.46034 13.1285 8.46037 -1.69993 GPRESSAVG: 2079000 -20.0445 -9.14309 13.064 -10.0783 5.13012 8.36238 13.3675 8.46304 -1.44684 TIMING: 2079000 CPU: 5413.42, 0.00257851/step Wall: 5413.42, 0.00257851/step, 5.67345 hours remaining, 203.542969 MB of memory in use. ENERGY: 2079000 625.3412 1887.1320 1824.4266 111.7600 -213195.7936 18290.1761 0.0000 0.0000 34545.8886 -155911.0691 299.0664 -190456.9577 -155812.2767 298.4822 52.0955 79.9050 562838.5481 -5.4215 -5.4537 PRESSURE: 2080000 105.967 -25.8124 65.3167 -25.8119 105.032 198.914 65.3175 198.915 -54.3958 GPRESSURE: 2080000 150.315 3.61066 23.7935 3.72991 154.149 285.064 86.9863 116.742 -28.315 PRESSAVG: 2080000 10.1703 -5.78295 0.520967 -5.78296 -7.04484 52.5084 0.520953 52.5085 -16.3947 GPRESSAVG: 2080000 10.1129 -5.88881 0.830439 -5.3633 -7.29969 52.7427 -0.027649 53.0598 -16.137 TIMING: 2080000 CPU: 5415.99, 0.00257139/step Wall: 5415.99, 0.00257139/step, 5.65705 hours remaining, 203.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080000 640.8705 1909.7350 1837.3922 129.7307 -213188.8041 18344.0029 0.0000 0.0000 34536.7347 -155790.3381 298.9872 -190327.0729 -155697.5055 298.7334 52.2010 92.0498 560333.5604 -4.4231 -4.4412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2080000 WRITING COORDINATES TO RESTART FILE AT STEP 2080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5420.1 LDB: ============== END OF LOAD BALANCING =============== 5420.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5420.1 LDB: ============= START OF LOAD BALANCING ============== 5420.36 LDB: Largest compute 5785 load 0.024587 is 20.6% of average load 0.119557 LDB: Average compute 0.001364 is 1.1% of average load 0.119557 LDB: TIME 5420.36 LOAD: AVG 0.119557 MAX 0.168959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.109 MB LDB: TIME 5420.36 LOAD: AVG 0.119557 MAX 0.168959 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.109 MB LDB: TIME 5420.36 LOAD: AVG 0.119557 MAX 0.168959 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5420.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5420.37 PRESSURE: 2081000 -66.1593 -64.8503 190.977 -64.8497 -54.5982 71.3534 190.977 71.3538 383.26 GPRESSURE: 2081000 -11.4391 -105.524 242.258 -22.2526 18.8877 101.139 123.382 79.8023 360.248 PRESSAVG: 2081000 -31.4992 -3.86457 62.9511 -3.86461 10.6616 2.23095 62.9511 2.23093 27.9385 GPRESSAVG: 2081000 -31.2879 -3.50467 62.5316 -4.01083 10.7218 2.19581 63.5722 2.067 27.6072 TIMING: 2081000 CPU: 5418.66, 0.00267351/step Wall: 5418.66, 0.00267351/step, 5.88099 hours remaining, 204.515625 MB of memory in use. ENERGY: 2081000 618.2075 1886.4539 1825.3357 99.3439 -213348.9101 18400.1261 0.0000 0.0000 34548.3404 -155971.1025 299.0876 -190519.4430 -155882.5458 298.7711 87.5007 122.5654 561448.0760 2.3670 2.3470 PRESSURE: 2082000 75.3833 -46.4616 58.006 -46.4615 255.877 -38.7056 58.0063 -38.7045 145.948 GPRESSURE: 2082000 96.9471 -53.9105 121.106 -30.0434 275.273 23.6286 -52.9405 13.8198 200.201 PRESSAVG: 2082000 1.35476 -0.594449 10.1129 -0.594432 6.68958 -10.4557 10.1129 -10.4556 -23.5025 GPRESSAVG: 2082000 1.16287 -0.424386 10.4138 -0.823947 6.87538 -10.3791 9.56986 -10.6673 -23.2175 TIMING: 2082000 CPU: 5421.23, 0.00256819/step Wall: 5421.23, 0.00256819/step, 5.6486 hours remaining, 204.515625 MB of memory in use. ENERGY: 2082000 628.6885 1861.0001 1812.9741 113.7842 -213085.0307 18208.1693 0.0000 0.0000 34590.5473 -155869.8673 299.4530 -190460.4146 -155770.1740 299.0075 159.0693 190.8073 561154.1928 -5.1527 -5.0598 PRESSURE: 2083000 400.531 227.298 -16.1873 227.298 152.471 -120.038 -16.1863 -120.038 288.074 GPRESSURE: 2083000 387.231 189.005 21.7217 262.07 217.767 -71.6469 10.9627 -77.4116 314.55 PRESSAVG: 2083000 4.658 4.36472 -11.1284 4.36473 25.484 -1.1315 -11.1285 -1.13152 -10.473 GPRESSAVG: 2083000 4.54178 4.05143 -11.3371 5.04891 25.9262 -1.27404 -10.7074 -0.891092 -10.9051 TIMING: 2083000 CPU: 5423.8, 0.00256827/step Wall: 5423.8, 0.00256827/step, 5.64806 hours remaining, 204.515625 MB of memory in use. ENERGY: 2083000 632.8897 1875.5771 1859.7847 120.4132 -213106.4415 18588.8937 0.0000 0.0000 34783.9464 -155244.9367 301.1273 -190028.8831 -155156.4762 299.7750 280.3587 306.5160 561597.6358 6.5563 6.5210 PRESSURE: 2084000 -46.1403 -113.618 -57.7416 -113.618 236.783 -111.279 -57.742 -111.28 362.806 GPRESSURE: 2084000 23.1524 -71.7304 -29.4816 -119.828 228.04 -87.319 -14.5645 -167.344 385.301 PRESSAVG: 2084000 1.86877 49.0689 -9.20053 49.069 13.9043 -7.21269 -9.20054 -7.21271 -12.9894 GPRESSAVG: 2084000 2.07819 49.2345 -9.49621 48.9063 13.7121 -7.46679 -9.31568 -7.11828 -13.1158 TIMING: 2084000 CPU: 5426.37, 0.00256806/step Wall: 5426.37, 0.00256806/step, 5.64688 hours remaining, 204.515625 MB of memory in use. ENERGY: 2084000 644.5614 1852.7789 1843.6580 114.1041 -212985.0461 18261.1263 0.0000 0.0000 34786.2964 -155482.5211 301.1476 -190268.8175 -155386.7084 300.6403 184.4828 212.1645 560214.2805 0.9279 0.8915 LDB: ============= START OF LOAD BALANCING ============== 5430.39 LDB: ============== END OF LOAD BALANCING =============== 5430.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5430.39 LDB: ============= START OF LOAD BALANCING ============== 5430.65 LDB: Largest compute 5797 load 0.024820 is 20.8% of average load 0.119497 LDB: Average compute 0.001367 is 1.1% of average load 0.119497 LDB: TIME 5430.65 LOAD: AVG 0.119497 MAX 0.170428 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.109 MB LDB: TIME 5430.65 LOAD: AVG 0.119497 MAX 0.170428 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.312 MB LDB: TIME 5430.66 LOAD: AVG 0.119497 MAX 0.170428 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.312 MB LDB: ============== END OF LOAD BALANCING =============== 5430.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5430.66 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2085000 WRITING COORDINATES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2085000 -235.675 34.4668 -13.7537 34.4656 61.2697 -51.973 -13.7532 -51.9723 -122.088 GPRESSURE: 2085000 -224.952 34.3009 -82.6628 18.0973 170.774 -148.34 9.88353 -8.25678 -147.517 PRESSAVG: 2085000 -5.61447 4.94269 -5.42516 4.94268 9.89148 -9.13408 -5.42516 -9.13409 2.24197 GPRESSAVG: 2085000 -5.77313 4.81541 -5.11283 5.30215 9.73331 -9.23406 -5.79267 -9.09999 2.42782 TIMING: 2085000 CPU: 5429.01, 0.00264107/step Wall: 5429.01, 0.00264107/step, 5.80668 hours remaining, 204.351562 MB of memory in use. ENERGY: 2085000 655.9123 1908.9158 1837.1774 109.4358 -212778.4797 18154.0398 0.0000 0.0000 34683.8512 -155429.1475 300.2608 -190112.9988 -155330.9969 299.9834 -98.8312 -67.2316 563852.4550 2.1730 2.1293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2085000 PRESSURE: 2086000 10.3334 66.3557 5.40251 66.3566 -209.836 52.3279 5.40185 52.3292 -32.9994 GPRESSURE: 2086000 -27.3834 33.5255 -60.4155 109.56 -158.3 65.6872 14.1327 -4.62083 45.2256 PRESSAVG: 2086000 -25.9843 -9.02148 10.9353 -9.0215 -4.46741 1.69986 10.9353 1.69991 11.8157 GPRESSAVG: 2086000 -25.754 -9.30848 11.2355 -9.29546 -4.68585 1.76399 10.472 1.81425 11.6516 TIMING: 2086000 CPU: 5431.58, 0.00257156/step Wall: 5431.58, 0.00257156/step, 5.65315 hours remaining, 204.351562 MB of memory in use. ENERGY: 2086000 649.0704 1878.4916 1817.3682 106.9033 -212702.0138 18086.5005 0.0000 0.0000 34600.7647 -155562.9152 299.5415 -190163.6799 -155476.3505 300.0288 -77.5007 -46.8192 562309.6579 -6.2120 -6.2627 PRESSURE: 2087000 -84.2214 -138.888 101.833 -138.888 48.8972 -142.607 101.832 -142.607 185.073 GPRESSURE: 2087000 -19.0864 -187.418 58.5049 -132.527 100.31 -113.083 67.3196 -173.799 163.337 PRESSAVG: 2087000 7.52433 1.06048 10.7016 1.06046 0.367129 -36.8909 10.7016 -36.8909 -7.56412 GPRESSAVG: 2087000 7.08478 0.985883 10.0117 1.35462 0.561819 -36.5648 11.3233 -37.4915 -7.37994 TIMING: 2087000 CPU: 5434.16, 0.00257404/step Wall: 5434.16, 0.00257404/step, 5.65788 hours remaining, 204.351562 MB of memory in use. ENERGY: 2087000 632.2949 1821.7787 1840.8918 106.3811 -213360.6556 18511.1019 0.0000 0.0000 34602.6428 -155845.5644 299.5577 -190448.2072 -155752.4000 299.4198 49.9162 81.5199 562536.0783 0.1091 0.0889 PRESSURE: 2088000 -208.832 41.3856 -11.6353 41.3852 -77.0032 143.969 -11.6346 143.969 -20.4434 GPRESSURE: 2088000 -175.718 -25.0137 2.81908 50.8622 -63.4797 230.252 -18.1903 61.7121 30.6303 PRESSAVG: 2088000 0.492321 -38.422 -5.86834 -38.422 16.587 -17.7033 -5.86835 -17.7034 -15.3679 GPRESSAVG: 2088000 1.01987 -38.2484 -5.55482 -38.7015 16.3731 -18.0712 -6.07434 -17.3772 -15.7493 TIMING: 2088000 CPU: 5436.73, 0.00257544/step Wall: 5436.73, 0.00257544/step, 5.66025 hours remaining, 204.351562 MB of memory in use. ENERGY: 2088000 614.3857 1921.4122 1812.1012 117.6670 -212645.3615 17806.3683 0.0000 0.0000 34821.0454 -155552.3817 301.4485 -190373.4271 -155456.1611 299.0239 -102.0928 -69.5226 561728.1732 0.5705 0.5479 LDB: ============= START OF LOAD BALANCING ============== 5440.75 LDB: ============== END OF LOAD BALANCING =============== 5440.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5440.75 LDB: ============= START OF LOAD BALANCING ============== 5441.01 LDB: Largest compute 5785 load 0.023685 is 19.8% of average load 0.119464 LDB: Average compute 0.001366 is 1.1% of average load 0.119464 LDB: TIME 5441.01 LOAD: AVG 0.119464 MAX 0.170582 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.855 MB LDB: TIME 5441.02 LOAD: AVG 0.119464 MAX 0.170582 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.855 MB LDB: TIME 5441.02 LOAD: AVG 0.119464 MAX 0.170582 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5441.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5441.02 PRESSURE: 2089000 171.529 28.7636 -91.0415 28.7632 -84.5729 -45.92 -91.041 -45.9192 -107.238 GPRESSURE: 2089000 166.514 114.01 -50.2568 -74.1483 -32.6888 -147.769 -82.9519 -0.703045 -56.1023 PRESSAVG: 2089000 -0.889669 1.97667 13.3685 1.97664 -15.7393 5.44708 13.3684 5.44708 14.2717 GPRESSAVG: 2089000 -1.16771 1.97899 12.8821 1.93365 -15.7237 5.52995 13.9221 5.5882 14.4957 TIMING: 2089000 CPU: 5439.31, 0.00258305/step Wall: 5439.31, 0.00258305/step, 5.67626 hours remaining, 204.289062 MB of memory in use. ENERGY: 2089000 639.8220 1857.2009 1835.6289 102.6044 -212807.1578 18064.1411 0.0000 0.0000 34830.3449 -155477.4155 301.5290 -190307.7605 -155383.0228 299.5449 -6.7607 25.9078 561638.8123 -0.7857 -0.7986 PRESSURE: 2090000 -318.952 -35.0546 -52.9738 -35.0541 -197.629 61.0197 -52.9748 61.0196 -346.247 GPRESSURE: 2090000 -287.357 -98.5765 -73.578 -18.8819 -177.517 26.4436 -33.5389 71.7778 -305.481 PRESSAVG: 2090000 16.8542 -2.41122 13.2282 -2.41123 -4.24136 20.5886 13.2282 20.5886 -0.0206233 GPRESSAVG: 2090000 16.7166 -2.56985 13.3511 -2.41516 -4.11294 20.3471 13.1541 20.6107 -0.182639 TIMING: 2090000 CPU: 5441.89, 0.00257712/step Wall: 5441.89, 0.00257712/step, 5.66252 hours remaining, 204.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090000 630.5732 1892.4001 1847.9295 93.8916 -211948.2606 17585.8830 0.0000 0.0000 34574.6572 -155322.9259 299.3155 -189897.5830 -155232.1892 299.9918 -287.6093 -256.7849 561787.3517 4.1974 4.1403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2090000 WRITING COORDINATES TO RESTART FILE AT STEP 2090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2091000 81.1705 38.6172 -48.3131 38.6167 -73.8882 30.8384 -48.3135 30.8378 -82.5717 GPRESSURE: 2091000 119.031 58.6929 -121.334 55.8384 -73.1216 39.2093 19.965 6.98949 -18.2455 PRESSAVG: 2091000 11.919 -13.8674 -9.48357 -13.8673 18.2498 17.6192 -9.48356 17.6192 -18.669 GPRESSAVG: 2091000 12.0117 -13.5444 -9.14649 -14.0629 18.246 18.2944 -9.9977 17.2902 -18.6262 TIMING: 2091000 CPU: 5446.52, 0.00462419/step Wall: 5446.52, 0.00462419/step, 10.1591 hours remaining, 204.414062 MB of memory in use. ENERGY: 2091000 610.4577 1843.1286 1835.4001 103.7220 -212469.2108 17940.0420 0.0000 0.0000 34309.2431 -155827.2173 297.0178 -190136.4604 -155738.8974 299.3545 -25.0965 9.2212 562638.3323 3.8332 3.8772 PRESSURE: 2092000 77.5499 169.967 -37.5466 169.968 107.912 77.9231 -37.5452 77.9215 -53.5861 GPRESSURE: 2092000 51.1549 169.864 -150.315 40.9754 173.737 27.1378 -12.335 74.7257 13.7927 PRESSAVG: 2092000 15.6521 9.22431 -13.7082 9.22426 21.4092 -0.945775 -13.7083 -0.945785 -16.8133 GPRESSAVG: 2092000 15.7582 9.03723 -14.0633 9.51936 21.5471 -1.44211 -13.7311 -0.693563 -16.9359 TIMING: 2092000 CPU: 5449.09, 0.00257866/step Wall: 5449.09, 0.00257866/step, 5.66445 hours remaining, 204.414062 MB of memory in use. ENERGY: 2092000 628.2804 1861.8885 1815.8348 115.7016 -213062.1259 18232.9708 0.0000 0.0000 34876.4030 -155531.0469 301.9277 -190407.4498 -155435.8307 299.5395 43.9587 79.5615 561377.6333 6.7493 6.7898 LDB: ============= START OF LOAD BALANCING ============== 5453.12 LDB: ============== END OF LOAD BALANCING =============== 5453.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5453.12 LDB: ============= START OF LOAD BALANCING ============== 5453.38 LDB: Largest compute 5797 load 0.025075 is 21.0% of average load 0.119506 LDB: Average compute 0.001364 is 1.1% of average load 0.119506 LDB: TIME 5453.38 LOAD: AVG 0.119506 MAX 0.170917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.281 MB LDB: TIME 5453.38 LOAD: AVG 0.119506 MAX 0.170917 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.41 MB LDB: TIME 5453.38 LOAD: AVG 0.119506 MAX 0.170917 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5453.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5453.39 PRESSURE: 2093000 92.5725 -36.7068 124.056 -36.7078 -202.576 47.3103 124.058 47.3114 -82.9673 GPRESSURE: 2093000 112.027 -86.0854 112.757 -12.0404 -140.582 96.756 76.3373 41.8741 -72.6416 PRESSAVG: 2093000 67.8945 13.307 3.39282 13.3069 -28.7491 -0.773479 3.39283 -0.773434 -19.9458 GPRESSAVG: 2093000 68.0313 13.036 3.30559 13.1251 -28.8128 -0.502076 3.50725 -1.08166 -19.9282 TIMING: 2093000 CPU: 5451.68, 0.00258545/step Wall: 5451.68, 0.00258545/step, 5.67865 hours remaining, 204.316406 MB of memory in use. ENERGY: 2093000 642.0785 1893.7550 1796.9274 97.4727 -213432.3801 18390.2627 0.0000 0.0000 34618.3028 -155993.5810 299.6933 -190611.8837 -155900.2068 299.0895 -64.3235 -33.7325 563023.2490 6.3999 6.4301 PRESSURE: 2094000 -185.803 -41.4795 17.7151 -41.4782 68.2572 -2.79047 17.7149 -2.79127 16.9323 GPRESSURE: 2094000 -123.702 -36.6898 -113.741 -7.09865 98.546 50.4881 -20.2848 -43.3389 20.9955 PRESSAVG: 2094000 -16.5559 -39.9292 -17.5728 -39.9292 26.8676 -21.0211 -17.5728 -21.0211 -30.0089 GPRESSAVG: 2094000 -16.9759 -39.7989 -17.7887 -40.1518 26.9995 -20.466 -17.3863 -20.8413 -30.0077 TIMING: 2094000 CPU: 5454.26, 0.00257956/step Wall: 5454.26, 0.00257956/step, 5.66499 hours remaining, 204.316406 MB of memory in use. ENERGY: 2094000 640.5839 1911.8427 1848.7527 98.9439 -212742.6373 17953.4331 0.0000 0.0000 34520.2453 -155768.8356 298.8444 -190289.0809 -155673.0273 299.0860 -33.5378 -1.3867 562237.8157 -6.5657 -6.6614 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2095000 WRITING COORDINATES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2095000 -25.5598 37.7257 -175.586 37.7266 14.6791 -73.578 -175.587 -73.5786 -118.405 GPRESSURE: 2095000 48.981 14.5298 -207.357 59.8164 45.584 71.7288 -177.098 -128.894 -118.649 PRESSAVG: 2095000 -0.864772 -25.5535 1.25914 -25.5534 2.95976 17.1263 1.25914 17.1263 1.1481 GPRESSAVG: 2095000 -0.411948 -25.165 1.57936 -25.5541 2.65945 16.8924 1.07753 17.051 0.939543 TIMING: 2095000 CPU: 5456.93, 0.00267015/step Wall: 5456.93, 0.00267015/step, 5.8632 hours remaining, 204.316406 MB of memory in use. ENERGY: 2095000 668.3103 1910.2968 1827.5383 104.2820 -213120.0449 18169.4292 0.0000 0.0000 34671.2323 -155768.9560 300.1515 -190440.1883 -155675.0480 299.5379 -43.0951 -8.0279 561601.3012 1.0810 1.0623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2095000 WRITING VELOCITIES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2096000 83.116 93.9047 144.295 93.9046 8.96895 43.4885 144.295 43.49 154.029 GPRESSURE: 2096000 39.1649 159.814 202.249 13.8209 139.789 35.8828 121.515 56.2909 162.271 PRESSAVG: 2096000 -19.0473 -6.94807 13.9396 -6.94808 12.3265 4.49517 13.9395 4.49515 5.87032 GPRESSAVG: 2096000 -19.2291 -7.00725 14.5579 -6.82514 12.3462 4.01662 14.0918 4.54649 5.83449 TIMING: 2096000 CPU: 5459.51, 0.00258362/step Wall: 5459.51, 0.00258362/step, 5.67249 hours remaining, 204.316406 MB of memory in use. ENERGY: 2096000 651.7169 1882.2999 1823.8321 106.8799 -213217.9855 18249.1281 0.0000 0.0000 34730.1805 -155773.9483 300.6618 -190504.1287 -155681.7982 298.9040 82.0381 113.7418 562027.3295 -0.2835 -0.3495 LDB: ============= START OF LOAD BALANCING ============== 5463.53 LDB: ============== END OF LOAD BALANCING =============== 5463.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5463.54 LDB: ============= START OF LOAD BALANCING ============== 5463.79 LDB: Largest compute 5785 load 0.024406 is 20.4% of average load 0.119482 LDB: Average compute 0.001365 is 1.1% of average load 0.119482 LDB: TIME 5463.8 LOAD: AVG 0.119482 MAX 0.170911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.219 MB LDB: TIME 5463.8 LOAD: AVG 0.119482 MAX 0.170911 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.219 MB LDB: TIME 5463.8 LOAD: AVG 0.119482 MAX 0.170911 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5463.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5463.8 PRESSURE: 2097000 -54.0184 -167.131 19.6227 -167.132 201.546 -32.6033 19.6221 -32.6038 -306.187 GPRESSURE: 2097000 -56.4998 -213.1 -56.4516 -143.565 285.187 75.2291 30.0981 -168.596 -284.649 PRESSAVG: 2097000 44.6937 -3.11176 -14.3762 -3.11178 -20.7323 30.6358 -14.3762 30.6358 -8.38899 GPRESSAVG: 2097000 44.5267 -3.26236 -14.9604 -2.77577 -20.734 30.389 -15.043 31.0285 -8.05725 TIMING: 2097000 CPU: 5462.1, 0.00258323/step Wall: 5462.1, 0.00258323/step, 5.67092 hours remaining, 206.531250 MB of memory in use. ENERGY: 2097000 657.2528 1822.6180 1840.2763 108.5059 -213117.6366 18173.2965 0.0000 0.0000 34646.7796 -155868.9074 299.9398 -190515.6870 -155781.3320 299.2013 -52.8864 -18.6539 560732.3493 5.1908 5.2451 PRESSURE: 2098000 -57.0231 -58.8361 73.8572 -58.8356 -74.6575 216.799 73.8574 216.798 -49.9621 GPRESSURE: 2098000 -78.0487 -52.8353 67.7483 -17.5957 12.9487 188.553 49.7805 256.854 -32.1536 PRESSAVG: 2098000 -35.7479 -26.18 -17.7269 -26.18 41.1519 11.5685 -17.7269 11.5685 -25.0394 GPRESSAVG: 2098000 -35.7514 -26.1317 -17.2386 -26.5914 41.2395 11.8235 -17.1429 11.1707 -25.221 TIMING: 2098000 CPU: 5464.68, 0.00258469/step Wall: 5464.68, 0.00258469/step, 5.6734 hours remaining, 206.601562 MB of memory in use. ENERGY: 2098000 640.9948 1919.5946 1831.8338 103.1820 -212705.7579 18072.5636 0.0000 0.0000 34429.5218 -155708.0673 298.0590 -190137.5890 -155607.8323 299.3698 -60.5476 -32.4179 564131.3555 -6.5451 -6.5776 PRESSURE: 2099000 -197.592 -64.6748 -41.4499 -64.6742 -73.5443 3.82756 -41.4507 3.82652 -102.099 GPRESSURE: 2099000 -159.253 -79.8178 -90.3936 -71.7094 -42.7601 -10.1826 6.6082 26.5578 -86.2139 PRESSAVG: 2099000 4.22992 -7.12906 27.3102 -7.12908 37.5746 4.304 27.3102 4.30402 -31.5748 GPRESSAVG: 2099000 4.39242 -7.00296 26.9309 -7.3024 37.5106 4.60817 27.0487 4.33569 -31.6814 TIMING: 2099000 CPU: 5467.26, 0.00258121/step Wall: 5467.26, 0.00258121/step, 5.66504 hours remaining, 206.601562 MB of memory in use. ENERGY: 2099000 635.5295 1866.7139 1831.9694 102.7170 -212431.5917 17924.6763 0.0000 0.0000 34601.4976 -155468.4881 299.5478 -190069.9857 -155372.9888 300.1940 -124.4118 -96.0757 562737.2760 3.4099 3.4072 PRESSURE: 2100000 -36.6082 -94.0495 -68.4189 -94.0504 92.5755 -112.456 -68.4192 -112.457 35.1726 GPRESSURE: 2100000 26.7092 -115.937 -96.1154 -68.3162 39.7828 -111.126 -11.4131 -70.6181 120.063 PRESSAVG: 2100000 -11.7109 -32.1044 -20.2249 -32.1045 35.5031 14.3785 -20.2249 14.3785 -15.0588 GPRESSAVG: 2100000 -11.8998 -32.2943 -20.2982 -32 35.2123 14.2173 -19.8935 14.5717 -14.987 TIMING: 2100000 CPU: 5469.84, 0.00258043/step Wall: 5469.84, 0.00258043/step, 5.6626 hours remaining, 206.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100000 618.7402 1872.9702 1829.9655 117.7647 -213125.9112 18339.5682 0.0000 0.0000 34680.5079 -155666.3945 300.2318 -190346.9024 -155575.7537 299.5087 30.3800 62.1852 563233.6630 2.9111 2.7752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2100000 WRITING COORDINATES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5473.94 LDB: ============== END OF LOAD BALANCING =============== 5473.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5473.94 LDB: ============= START OF LOAD BALANCING ============== 5474.2 LDB: Largest compute 5785 load 0.025470 is 21.3% of average load 0.119452 LDB: Average compute 0.001367 is 1.1% of average load 0.119452 LDB: TIME 5474.2 LOAD: AVG 0.119452 MAX 0.168763 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.844 MB LDB: TIME 5474.2 LOAD: AVG 0.119452 MAX 0.168763 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.047 MB LDB: TIME 5474.2 LOAD: AVG 0.119452 MAX 0.168763 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5474.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5474.21 PRESSURE: 2101000 -257.922 103.062 -62.7567 103.063 28.7202 166.646 -62.7561 166.648 -36.7565 GPRESSURE: 2101000 -209.273 32.0157 -61.1574 101.133 22.0249 103.386 -47.0688 158.175 5.68365 PRESSAVG: 2101000 22.7447 4.82404 3.86088 4.82398 -24.8778 45.2073 3.86088 45.2073 -11.6381 GPRESSAVG: 2101000 22.8379 4.98876 4.41886 4.62242 -24.67 44.7994 3.65553 45.5563 -12.0135 TIMING: 2101000 CPU: 5472.5, 0.00265869/step Wall: 5472.5, 0.00265869/step, 5.8336 hours remaining, 205.156250 MB of memory in use. ENERGY: 2101000 643.8806 1912.3668 1845.3516 108.9078 -213067.6993 18085.3329 0.0000 0.0000 34476.7949 -155995.0646 298.4683 -190471.8595 -155912.6473 299.3930 -88.6528 -60.5215 561867.5749 -4.5904 -4.6152 PRESSURE: 2102000 150.482 -36.7001 -34.4497 -36.6996 51.8053 132.723 -34.4517 132.723 158.757 GPRESSURE: 2102000 133.511 -35.8301 -39.5594 -75.9472 153.385 173.122 -13.0928 95.9548 179.056 PRESSAVG: 2102000 -25.9226 5.84399 6.06952 5.844 15.6256 34.847 6.06952 34.847 6.65312 GPRESSAVG: 2102000 -26.0961 6.04881 5.87618 5.56394 15.3938 35.1584 6.28709 34.6291 6.9948 TIMING: 2102000 CPU: 5475.06, 0.00256069/step Wall: 5475.06, 0.00256069/step, 5.61786 hours remaining, 205.359375 MB of memory in use. ENERGY: 2102000 657.5424 1867.7670 1839.8220 99.4880 -213400.5067 18404.5703 0.0000 0.0000 34652.2021 -155879.1148 299.9868 -190531.3169 -155785.7906 298.5800 120.3481 155.3173 561543.5611 -1.2146 -1.2358 PRESSURE: 2103000 -25.1765 -34.3158 -69.0413 -34.3158 -48.3164 -28.28 -69.0391 -28.2813 -72.0365 GPRESSURE: 2103000 6.45047 -67.7743 -0.206366 -7.74273 15.2647 -30.5946 -24.3197 -14.9 -55.893 PRESSAVG: 2103000 -14.7765 -32.3114 -28.2271 -32.3114 12.1065 -33.3099 -28.2271 -33.3099 -10.4629 GPRESSAVG: 2103000 -14.7254 -32.6404 -28.3407 -32.3025 12.422 -32.9426 -28.099 -33.348 -10.7835 TIMING: 2103000 CPU: 5477.63, 0.00256461/step Wall: 5477.63, 0.00256461/step, 5.62575 hours remaining, 205.359375 MB of memory in use. ENERGY: 2103000 628.5476 1889.9636 1827.2632 109.3603 -212910.9328 17995.8691 0.0000 0.0000 34790.5418 -155669.3873 301.1844 -190459.9290 -155584.0119 299.3884 -48.5098 -11.3926 562444.4030 -4.3776 -4.3623 PRESSURE: 2104000 -12.1785 156.969 -109.229 156.969 57.3269 79.6578 -109.23 79.6581 -64.9293 GPRESSURE: 2104000 68.8593 100.342 -93.4579 125.686 87.6077 115.212 -61.4493 142.725 -80.2469 PRESSAVG: 2104000 20.3293 17.8715 -21.1809 17.8715 -3.64292 3.29956 -21.1808 3.29961 10.235 GPRESSAVG: 2104000 20.2522 18.3195 -21.1653 17.7295 -3.69965 3.16297 -21.5281 3.32104 10.2834 TIMING: 2104000 CPU: 5480.2, 0.00257338/step Wall: 5480.2, 0.00257338/step, 5.64429 hours remaining, 205.359375 MB of memory in use. ENERGY: 2104000 655.5900 1880.4603 1843.3336 103.8723 -213203.3778 18129.9272 0.0000 0.0000 34589.2727 -156000.9216 299.4420 -190590.1943 -155906.4285 298.6267 -6.5936 25.4067 561617.5000 8.9738 8.9453 LDB: ============= START OF LOAD BALANCING ============== 5484.22 LDB: ============== END OF LOAD BALANCING =============== 5484.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5484.22 LDB: ============= START OF LOAD BALANCING ============== 5484.48 LDB: Largest compute 5785 load 0.024834 is 20.8% of average load 0.119536 LDB: Average compute 0.001366 is 1.1% of average load 0.119536 LDB: TIME 5484.48 LOAD: AVG 0.119536 MAX 0.17096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.074 MB LDB: TIME 5484.48 LOAD: AVG 0.119536 MAX 0.17096 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.277 MB LDB: TIME 5484.48 LOAD: AVG 0.119536 MAX 0.17096 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5484.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5484.49 PRESSURE: 2105000 -119.367 -199.132 42.8426 -199.13 -140.788 -251.734 42.8431 -251.733 -138.724 GPRESSURE: 2105000 -94.6895 -240.706 32.0916 -138.535 -126.263 -217.794 107.869 -225.894 -86.0031 PRESSAVG: 2105000 -13.4803 14.7134 1.46081 14.7135 -32.8108 13.8118 1.46078 13.8118 32.5156 GPRESSAVG: 2105000 -13.5269 13.8253 1.52717 14.8617 -32.8731 13.7604 1.33116 13.6918 32.9646 TIMING: 2105000 CPU: 5482.79, 0.00258822/step Wall: 5482.79, 0.00258822/step, 5.67612 hours remaining, 204.515625 MB of memory in use. ENERGY: 2105000 624.8907 1854.4419 1831.2011 106.1939 -212667.9975 18041.3136 0.0000 0.0000 34289.5096 -155920.4468 296.8469 -190209.9564 -155829.0786 298.9982 -132.9594 -102.3184 563127.0393 -4.5919 -4.4785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2105000 WRITING COORDINATES TO RESTART FILE AT STEP 2105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2106000 193.958 59.8706 -28.9707 59.87 87.2628 60.8799 -28.9725 60.8809 -139.822 GPRESSURE: 2106000 204.293 71.2132 -63.4945 78.2366 160.446 50.4046 -36.922 86.4121 -112.543 PRESSAVG: 2106000 -19.0999 6.02017 30.1513 6.02017 -10.0012 39.6545 30.1513 39.6545 30.9265 GPRESSAVG: 2106000 -19.038 6.64132 30.4761 6.09347 -9.94612 40.0852 30.0971 40.2718 30.8661 TIMING: 2106000 CPU: 5485.39, 0.00259733/step Wall: 5485.39, 0.00259733/step, 5.69538 hours remaining, 204.515625 MB of memory in use. ENERGY: 2106000 628.4832 1871.0861 1844.7225 109.3108 -213112.4534 18471.1275 0.0000 0.0000 34521.4986 -155666.2247 298.8553 -190187.7233 -155564.4664 299.1300 47.1330 84.0654 562607.0020 0.6085 0.6273 PRESSURE: 2107000 30.5842 61.6718 0.424205 61.6713 67.3876 -2.19805 0.424041 -2.19757 -122.227 GPRESSURE: 2107000 79.8905 68.7523 46.0406 20.6436 27.3341 4.9176 -90.1777 -50.7343 -27.0071 PRESSAVG: 2107000 19.5419 23.22 13.4168 23.22 -11.5671 18.1429 13.4169 18.1429 -4.98 GPRESSAVG: 2107000 19.3726 23.2102 13.0911 22.9976 -11.5566 18.0018 13.87 17.5558 -4.93514 TIMING: 2107000 CPU: 5487.95, 0.00256742/step Wall: 5487.95, 0.00256742/step, 5.62907 hours remaining, 204.515625 MB of memory in use. ENERGY: 2107000 606.0285 1911.1177 1828.6305 110.4709 -213303.0750 18400.4819 0.0000 0.0000 34408.3309 -156038.0146 297.8756 -190446.3456 -155944.3123 298.7292 -8.0851 26.7392 563189.5791 0.9982 0.9603 PRESSURE: 2108000 33.1762 74.3822 -14.2108 74.3823 -174.505 155.341 -14.2107 155.341 -90.3861 GPRESSURE: 2108000 55.1517 130.549 38.7698 23.5327 -144.657 214.874 -10.249 102.933 -34.6754 PRESSAVG: 2108000 21.4621 36.6192 22.7579 36.6192 24.1974 12.9635 22.7579 12.9634 -42.3788 GPRESSAVG: 2108000 21.7197 36.2261 22.9855 36.7997 24.3131 12.529 22.3538 13.8819 -42.6829 TIMING: 2108000 CPU: 5490.53, 0.00257806/step Wall: 5490.53, 0.00257806/step, 5.65168 hours remaining, 204.515625 MB of memory in use. ENERGY: 2108000 633.1138 1792.9547 1812.5657 109.7526 -212506.6127 18003.7440 0.0000 0.0000 34518.1514 -155636.3305 298.8263 -190154.4820 -155540.8365 299.0411 -77.2384 -41.3937 562469.6046 1.0936 1.1166 LDB: ============= START OF LOAD BALANCING ============== 5494.55 LDB: ============== END OF LOAD BALANCING =============== 5494.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5494.56 LDB: ============= START OF LOAD BALANCING ============== 5494.81 LDB: Largest compute 5785 load 0.025585 is 21.4% of average load 0.119598 LDB: Average compute 0.001362 is 1.1% of average load 0.119598 LDB: TIME 5494.82 LOAD: AVG 0.119598 MAX 0.167601 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.594 MB LDB: TIME 5494.82 LOAD: AVG 0.119598 MAX 0.167601 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.695 MB LDB: TIME 5494.82 LOAD: AVG 0.119598 MAX 0.167601 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5494.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5494.82 PRESSURE: 2109000 168.71 -26.7719 -115.936 -26.7717 -192.007 20.4298 -115.937 20.4306 -86.3711 GPRESSURE: 2109000 204.394 -46.1517 -124.485 -17.6298 -156.23 62.5134 -164.202 53.7759 -55.9256 PRESSAVG: 2109000 23.3026 10.0694 -2.26927 10.0694 11.6413 18.1622 -2.26927 18.1621 -42.8102 GPRESSAVG: 2109000 23.325 10.008 -1.85915 9.81198 11.6689 18.6143 -2.28108 17.8037 -42.7954 TIMING: 2109000 CPU: 5493.13, 0.00259706/step Wall: 5493.13, 0.00259706/step, 5.69261 hours remaining, 204.882812 MB of memory in use. ENERGY: 2109000 613.1913 1763.2600 1849.4730 105.2175 -212672.5655 18089.1110 0.0000 0.0000 34581.7905 -155670.5222 299.3772 -190252.3127 -155572.0889 299.5092 -36.5561 -2.5872 563520.0567 -2.6221 -2.6005 PRESSURE: 2110000 -47.1033 -86.3468 87.3877 -86.3479 -253.96 246.111 87.3877 246.111 0.271667 GPRESSURE: 2110000 -17.5591 -121.247 63.1864 -112.261 -188.863 276.81 74.3638 124.113 8.31457 PRESSAVG: 2110000 -16.6253 28.3777 -37.6482 28.3776 35.0818 1.22725 -37.6481 1.22729 -3.34691 GPRESSAVG: 2110000 -16.6999 28.3603 -37.9328 28.8299 34.9197 1.08786 -36.9478 1.13745 -3.07786 TIMING: 2110000 CPU: 5495.71, 0.00258271/step Wall: 5495.71, 0.00258271/step, 5.66044 hours remaining, 204.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110000 653.9663 1861.1321 1834.2420 120.9458 -212393.4812 17940.2003 0.0000 0.0000 34554.6078 -155428.3870 299.1419 -189982.9948 -155338.9349 299.6523 -100.2640 -66.0358 563125.8397 5.0365 5.0473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2110000 WRITING COORDINATES TO RESTART FILE AT STEP 2110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2111000 -252.271 -201.313 -117.378 -201.314 -172.703 -198.198 -117.377 -198.198 -83.0231 GPRESSURE: 2111000 -209.062 -127.421 -42.3677 -182.109 -113.683 -228.585 -122.942 -133.36 -89.0224 PRESSAVG: 2111000 3.10657 11.748 14.853 11.748 -13.2356 6.81395 14.853 6.81397 4.65009 GPRESSAVG: 2111000 3.17804 11.9293 15.2088 11.5147 -13.1628 6.83184 14.1495 6.81771 4.61338 TIMING: 2111000 CPU: 5498.34, 0.00263082/step Wall: 5498.34, 0.00263082/step, 5.76515 hours remaining, 204.953125 MB of memory in use. ENERGY: 2111000 641.3378 1905.6547 1815.1709 97.5379 -212665.7124 17896.1036 0.0000 0.0000 34652.8173 -155657.0902 299.9921 -190309.9075 -155564.0256 299.2419 -169.3323 -137.2558 563860.9964 -1.8263 -1.7905 PRESSURE: 2112000 217.035 -90.6619 -109.509 -90.6613 58.5337 -19.8029 -109.509 -19.8039 -142.433 GPRESSURE: 2112000 162.742 -181.759 -5.54326 -133.788 162.273 -71.7111 -140.469 -20.2513 -80.0056 PRESSAVG: 2112000 -21.108 -2.28396 4.87006 -2.28396 34.22 -37.0005 4.87008 -37.0005 -5.34284 GPRESSAVG: 2112000 -21.2478 -2.50582 5.0173 -2.00632 34.2836 -37.0208 5.27262 -36.8862 -5.22808 TIMING: 2112000 CPU: 5500.93, 0.00258642/step Wall: 5500.93, 0.00258642/step, 5.66713 hours remaining, 204.953125 MB of memory in use. ENERGY: 2112000 615.0976 1897.1684 1807.9428 110.6714 -212669.9277 18145.5865 0.0000 0.0000 34393.6188 -155699.8422 297.7482 -190093.4609 -155594.5746 299.4922 44.3788 81.6698 562783.1575 2.5897 2.6026 LDB: ============= START OF LOAD BALANCING ============== 5504.95 LDB: ============== END OF LOAD BALANCING =============== 5504.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5504.95 LDB: ============= START OF LOAD BALANCING ============== 5505.21 LDB: Largest compute 5785 load 0.025000 is 20.9% of average load 0.119483 LDB: Average compute 0.001366 is 1.1% of average load 0.119483 LDB: TIME 5505.22 LOAD: AVG 0.119483 MAX 0.166095 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.355 MB LDB: TIME 5505.22 LOAD: AVG 0.119483 MAX 0.166095 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.562 MB LDB: TIME 5505.22 LOAD: AVG 0.119483 MAX 0.166095 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5505.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5505.22 PRESSURE: 2113000 -239.924 -143.12 -118.078 -143.12 -26.7615 147.955 -118.077 147.954 20.9716 GPRESSURE: 2113000 -231.076 -93.181 -15.2331 -208.743 -23.9719 94.7215 -101.018 124.468 93.136 PRESSAVG: 2113000 12.6208 -21.5034 -12.6512 -21.5034 6.9473 9.83644 -12.6512 9.8365 -5.42584 GPRESSAVG: 2113000 12.4812 -21.2662 -12.7581 -21.6026 7.38383 9.83806 -12.2607 9.92558 -5.72989 TIMING: 2113000 CPU: 5503.52, 0.00259313/step Wall: 5503.52, 0.00259313/step, 5.68111 hours remaining, 203.746094 MB of memory in use. ENERGY: 2113000 658.5513 1849.4306 1856.8300 103.9957 -212812.8022 18143.0030 0.0000 0.0000 34566.0699 -155634.9218 299.2411 -190200.9917 -155540.2558 299.4941 -81.9047 -53.9705 564484.0924 4.7141 4.7117 PRESSURE: 2114000 13.6695 76.964 79.9883 76.964 -315.857 -55.8241 79.9884 -55.8221 71.2261 GPRESSURE: 2114000 73.6453 88.0288 46.3181 108.739 -254.661 -106.284 109.047 -69.1499 56.7616 PRESSAVG: 2114000 -12.768 -28.8122 12.5329 -28.8122 13.716 11.7979 12.5328 11.7979 -21.038 GPRESSAVG: 2114000 -12.6801 -28.4419 12.3863 -28.6678 13.585 11.6235 12.6358 11.702 -20.8567 TIMING: 2114000 CPU: 5506.1, 0.00257781/step Wall: 5506.1, 0.00257781/step, 5.64684 hours remaining, 203.746094 MB of memory in use. ENERGY: 2114000 682.9996 1827.7090 1814.6308 111.5502 -213297.3889 18295.2891 0.0000 0.0000 34527.5229 -156037.6874 298.9074 -190565.2103 -155948.5142 298.3984 -76.9870 -41.4180 562399.2301 -6.6967 -6.6506 PRESSURE: 2115000 154.633 -40.1721 41.9527 -40.1714 -93.2941 -61.3763 41.952 -61.3792 -252.763 GPRESSURE: 2115000 217.036 -55.7997 46.255 -5.23207 -42.8622 -85.8393 147.237 -36.9974 -259.821 PRESSAVG: 2115000 2.63251 -3.29622 3.33391 -3.29622 -4.98435 4.61759 3.33395 4.61762 17.9982 GPRESSAVG: 2115000 2.60678 -3.65875 3.31557 -3.55622 -5.13067 4.79984 3.24725 4.72831 18.0249 TIMING: 2115000 CPU: 5508.67, 0.00257577/step Wall: 5508.67, 0.00257577/step, 5.64166 hours remaining, 203.746094 MB of memory in use. ENERGY: 2115000 651.9376 1852.0218 1811.0395 112.0962 -212698.1572 18108.9409 0.0000 0.0000 34292.7556 -155869.3655 296.8750 -190162.1211 -155775.0839 298.9171 -63.8081 -28.5490 563371.8789 5.2155 5.1670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2115000 WRITING COORDINATES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2116000 55.2864 -77.1819 26.6199 -77.1814 -194.729 132.65 26.6195 132.649 -9.57889 GPRESSURE: 2116000 70.5419 -56.1957 14.5089 -91.3956 -174.874 146.225 27.1399 145.734 57.9304 PRESSAVG: 2116000 -20.9078 -2.02789 8.35316 -2.02793 -33.2357 -35.2311 8.35314 -35.2311 42.9394 GPRESSAVG: 2116000 -20.8124 -2.05293 8.07618 -1.80349 -33.1421 -34.9876 7.96709 -35.367 42.575 TIMING: 2116000 CPU: 5511.4, 0.00272767/step Wall: 5511.4, 0.00272767/step, 5.9736 hours remaining, 203.746094 MB of memory in use. ENERGY: 2116000 634.9979 1853.6143 1859.0953 109.1675 -212919.9318 18190.4848 0.0000 0.0000 34622.6094 -155649.9627 299.7306 -190272.5721 -155548.4626 298.9082 -49.6738 -15.4672 562837.1863 -3.7347 -3.7932 LDB: ============= START OF LOAD BALANCING ============== 5515.42 LDB: ============== END OF LOAD BALANCING =============== 5515.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5515.43 LDB: ============= START OF LOAD BALANCING ============== 5515.68 LDB: Largest compute 5797 load 0.025542 is 21.4% of average load 0.119472 LDB: Average compute 0.001363 is 1.1% of average load 0.119472 LDB: TIME 5515.69 LOAD: AVG 0.119472 MAX 0.16683 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.516 MB LDB: TIME 5515.69 LOAD: AVG 0.119472 MAX 0.16683 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.539 MB LDB: TIME 5515.69 LOAD: AVG 0.119472 MAX 0.16683 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5515.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 5515.69 Info: useSync: 0 useProxySync: 0 PRESSURE: 2117000 -3.67179 -79.4711 69.3013 -79.4711 -218.433 114.475 69.2998 114.475 -143.516 GPRESSURE: 2117000 30.2068 -65.4341 64.8983 -33.7539 -204.831 60.0673 59.4937 227.138 -96.2954 PRESSAVG: 2117000 17.1325 -0.448804 -1.99822 -0.448805 7.1454 4.24507 -1.99824 4.24501 1.26111 GPRESSAVG: 2117000 17.1753 -0.156033 -1.50179 -0.62771 7.40893 4.25767 -2.41424 4.38352 1.1261 TIMING: 2117000 CPU: 5513.99, 0.00258484/step Wall: 5513.99, 0.00258484/step, 5.66009 hours remaining, 205.824219 MB of memory in use. ENERGY: 2117000 636.1825 1891.9371 1808.3999 119.2952 -213185.3606 18338.1551 0.0000 0.0000 34310.3681 -156081.0228 297.0275 -190391.3909 -155982.3217 298.8747 -121.8738 -90.3065 563594.8034 8.5130 8.5701 PRESSURE: 2118000 26.7117 206.645 -19.7442 206.645 175.402 -50.4661 -19.7447 -50.466 -6.76263 GPRESSURE: 2118000 94.5206 213.089 51.7393 117.526 138.997 -48.4473 -98.3879 -46.7297 48.9838 PRESSAVG: 2118000 14.6117 12.2537 -9.46592 12.2537 -16.0068 36.3429 -9.46591 36.3429 -4.17886 GPRESSAVG: 2118000 14.9293 12.0984 -9.78844 12.2086 -16.2837 36.1352 -8.86159 36.2702 -4.36865 TIMING: 2118000 CPU: 5516.55, 0.00256807/step Wall: 5516.55, 0.00256807/step, 5.62265 hours remaining, 205.890625 MB of memory in use. ENERGY: 2118000 649.5617 1881.0008 1808.0749 106.5482 -213164.3572 18286.5489 0.0000 0.0000 34258.2945 -156174.3283 296.5767 -190432.6228 -156075.6224 297.9724 65.1171 94.1672 561803.0729 -1.8580 -1.9077 PRESSURE: 2119000 -175.614 29.114 55.2635 29.1138 26.3992 -31.9843 55.2643 -31.9827 -179.063 GPRESSURE: 2119000 -137.507 62.5097 21.5824 41.1648 20.7248 -72.992 143.109 -31.6725 -112.016 PRESSAVG: 2119000 36.6568 11.4567 -14.7703 11.4567 -56.3344 -11.1419 -14.7703 -11.1418 28.904 GPRESSAVG: 2119000 36.4607 11.404 -14.9409 11.4104 -56.3134 -11.0212 -14.7189 -11.2588 29.0072 TIMING: 2119000 CPU: 5519.12, 0.00256821/step Wall: 5519.12, 0.00256821/step, 5.62223 hours remaining, 205.890625 MB of memory in use. ENERGY: 2119000 650.6335 1908.2728 1843.5758 110.0585 -213236.9364 18337.9530 0.0000 0.0000 34783.1319 -155603.3109 301.1202 -190386.4428 -155499.9563 298.4242 -109.4260 -76.2658 562069.0186 3.0755 3.0515 PRESSURE: 2120000 -155.893 86.9763 -109.397 86.9761 -40.4624 -105.943 -109.397 -105.943 88.9918 GPRESSURE: 2120000 -102.242 132.274 -83.5225 -18.9187 -49.6448 -98.9176 -98.284 -84.3511 137.582 PRESSAVG: 2120000 -29.2324 30.1713 -16.8858 30.1713 27.0999 12.5675 -16.8857 12.5675 2.30573 GPRESSAVG: 2120000 -29.3182 30.1456 -16.6947 30.027 26.9739 12.4909 -17.2043 13.0037 2.41493 TIMING: 2120000 CPU: 5521.7, 0.00257903/step Wall: 5521.7, 0.00257903/step, 5.6452 hours remaining, 205.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120000 669.9018 1925.8051 1832.6143 120.5854 -213219.1282 18209.1290 0.0000 0.0000 34477.3556 -155983.7371 298.4731 -190461.0927 -155889.1381 299.3682 -35.7878 -4.7683 562344.2843 0.0577 0.0235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2120000 WRITING COORDINATES TO RESTART FILE AT STEP 2120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5525.75 LDB: ============== END OF LOAD BALANCING =============== 5525.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5525.75 LDB: ============= START OF LOAD BALANCING ============== 5526.01 LDB: Largest compute 5785 load 0.024767 is 20.7% of average load 0.119504 LDB: Average compute 0.001365 is 1.1% of average load 0.119504 LDB: TIME 5526.02 LOAD: AVG 0.119504 MAX 0.169736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.188 MB LDB: TIME 5526.02 LOAD: AVG 0.119504 MAX 0.169736 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.191 MB LDB: TIME 5526.02 LOAD: AVG 0.119504 MAX 0.169736 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.191 MB LDB: ============== END OF LOAD BALANCING =============== 5526.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5526.02 PRESSURE: 2121000 82.4847 21.193 26.0029 21.1928 41.0988 -69.685 26.0032 -69.6856 -194.721 GPRESSURE: 2121000 115.997 -28.8126 36.3599 -14.0214 63.1564 -184.537 8.57775 -62.4071 -138.469 PRESSAVG: 2121000 19.8795 -7.91542 -0.425046 -7.91541 -9.4091 -22.4105 -0.425081 -22.4105 3.85587 GPRESSAVG: 2121000 20.2201 -7.74327 -0.131545 -7.85317 -9.28886 -22.6166 -0.553491 -22.1409 3.47104 TIMING: 2121000 CPU: 5524.33, 0.00262909/step Wall: 5524.33, 0.00262909/step, 5.75406 hours remaining, 203.746094 MB of memory in use. ENERGY: 2121000 668.6708 1869.4379 1851.7593 112.0000 -212966.3341 18215.1402 0.0000 0.0000 34762.3800 -155486.9459 300.9406 -190249.3259 -155388.4422 299.3192 -23.7125 13.5615 563545.1097 4.7754 4.8008 PRESSURE: 2122000 144.474 9.68201 -7.19411 9.68283 84.5369 61.943 -7.19418 61.9433 172.754 GPRESSURE: 2122000 161.792 -2.38438 23.3354 -23.3622 138.005 4.98573 -17.755 29.531 182.861 PRESSAVG: 2122000 21.2964 16.4908 -24.5307 16.4908 -19.6959 -0.549256 -24.5308 -0.549243 -11.5146 GPRESSAVG: 2122000 21.1745 16.4969 -24.8905 16.5557 -19.4655 -0.121031 -24.0866 -1.35852 -11.4514 TIMING: 2122000 CPU: 5526.91, 0.00257931/step Wall: 5526.91, 0.00257931/step, 5.64439 hours remaining, 203.746094 MB of memory in use. ENERGY: 2122000 630.7231 1849.7615 1851.0802 113.3908 -212936.6174 18265.2817 0.0000 0.0000 34750.3056 -155476.0744 300.8361 -190226.3800 -155379.7013 299.7643 133.9213 160.8859 562966.5742 -3.3047 -3.2475 PRESSURE: 2123000 172.61 33.5225 75.8207 33.5234 184.16 -60.051 75.8212 -60.0498 -53.4311 GPRESSURE: 2123000 173.96 47.8872 87.5741 24.3357 158.53 6.62691 84.4846 -80.0792 74.2966 PRESSAVG: 2123000 -3.91308 -10.7486 -5.35116 -10.7485 23.3462 6.13644 -5.35124 6.13645 -33.4367 GPRESSAVG: 2123000 -4.05306 -10.9218 -5.54587 -11.2262 23.2618 5.6319 -5.39202 6.51176 -33.1459 TIMING: 2123000 CPU: 5529.48, 0.00257424/step Wall: 5529.48, 0.00257424/step, 5.63259 hours remaining, 203.746094 MB of memory in use. ENERGY: 2123000 628.8182 1865.1258 1846.3454 102.7110 -213687.9483 18300.9517 0.0000 0.0000 34758.6144 -156185.3818 300.9080 -190943.9961 -156092.6594 299.4291 101.1130 135.5956 560804.8933 -4.6679 -4.6457 PRESSURE: 2124000 166.51 166.047 71.3496 166.047 -72.4125 12.3764 71.3486 12.3764 121.717 GPRESSURE: 2124000 215.488 219.68 15.2377 77.8024 -36.6487 -74.1823 31.1717 51.9806 134.63 PRESSAVG: 2124000 3.65895 33.7936 -24.7769 33.7936 -37.6195 3.10104 -24.7768 3.10104 36.9987 GPRESSAVG: 2124000 3.7551 34.1114 -24.6557 33.311 -37.384 3.01822 -24.9942 3.09625 36.6228 TIMING: 2124000 CPU: 5532.05, 0.00256742/step Wall: 5532.05, 0.00256742/step, 5.61695 hours remaining, 203.746094 MB of memory in use. ENERGY: 2124000 639.1289 1894.8719 1789.3427 110.0573 -213380.1052 18462.3747 0.0000 0.0000 34384.8257 -156099.5041 297.6721 -190484.3298 -156010.7879 297.6105 71.9382 104.4897 561319.7282 1.0127 0.9980 LDB: ============= START OF LOAD BALANCING ============== 5536.07 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5536.07 LDB: =============== DONE WITH MIGRATION ================ 5536.08 LDB: ============= START OF LOAD BALANCING ============== 5536.33 LDB: Largest compute 5797 load 0.026019 is 21.8% of average load 0.119509 LDB: Average compute 0.001375 is 1.2% of average load 0.119509 LDB: TIME 5536.34 LOAD: AVG 0.119509 MAX 0.169571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.281 MB LDB: TIME 5536.34 LOAD: AVG 0.119509 MAX 0.169571 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: TIME 5536.34 LOAD: AVG 0.119509 MAX 0.169571 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: ============== END OF LOAD BALANCING =============== 5536.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5536.34 PRESSURE: 2125000 -3.71255 -62.0291 49.7421 -62.0283 66.6825 -127.875 49.7429 -127.873 145.349 GPRESSURE: 2125000 51.184 -41.9743 64.9851 3.23057 77.4809 -52.9395 63.8784 -142.636 183.853 PRESSAVG: 2125000 -30.9205 -4.62089 -13.5893 -4.62089 36.4629 1.59942 -13.5893 1.59937 13.9601 GPRESSAVG: 2125000 -31.1852 -4.65537 -13.8987 -3.77069 36.7052 1.78074 -13.4855 1.5978 14.2231 TIMING: 2125000 CPU: 5534.64, 0.00259109/step Wall: 5534.64, 0.00259109/step, 5.66801 hours remaining, 204.257812 MB of memory in use. ENERGY: 2125000 619.6676 1872.9393 1833.9892 106.0506 -213705.3585 18577.4607 0.0000 0.0000 34374.9636 -156320.2876 297.5867 -190695.2512 -156228.4197 297.6827 69.4396 104.1726 561908.8999 6.5008 6.5810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2125000 WRITING COORDINATES TO RESTART FILE AT STEP 2125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2126000 -58.427 63.7709 259.801 63.771 133.256 136.013 259.802 136.012 -81.6419 GPRESSURE: 2126000 -70.517 24.6721 234.444 83.6173 171.164 108.413 193.155 141.782 -26.9692 PRESSAVG: 2126000 -16.6319 12.315 4.81326 12.315 33.5316 1.51041 4.81327 1.51038 -21.2288 GPRESSAVG: 2126000 -16.4828 11.8097 5.43605 12.7823 33.5152 1.5711 4.70766 1.45116 -21.1539 TIMING: 2126000 CPU: 5537.3, 0.00265956/step Wall: 5537.3, 0.00265956/step, 5.81706 hours remaining, 204.585938 MB of memory in use. ENERGY: 2126000 620.0046 1904.7907 1826.2814 109.8562 -213048.0429 18136.3685 0.0000 0.0000 34481.5122 -155969.2293 298.5091 -190450.7415 -155877.2936 298.7481 -2.2710 24.5594 562853.5292 -1.4431 -1.3738 PRESSURE: 2127000 44.6854 5.00405 79.1039 5.00511 -28.4796 4.4385 79.1027 4.43779 155.643 GPRESSURE: 2127000 70.2444 -27.7574 -26.7796 12.0226 -3.92006 -13.3359 107.031 32.5047 191.044 PRESSAVG: 2127000 5.52654 11.9883 12.8121 11.9882 -21.9935 -4.01038 12.8121 -4.01035 17.9517 GPRESSAVG: 2127000 5.7137 12.3019 12.415 11.5857 -22.1193 -3.90523 13.268 -3.79583 17.9338 TIMING: 2127000 CPU: 5539.89, 0.00258931/step Wall: 5539.89, 0.00258931/step, 5.66268 hours remaining, 204.585938 MB of memory in use. ENERGY: 2127000 616.2917 1885.0123 1818.4180 110.5353 -213582.8522 18414.6405 0.0000 0.0000 34622.1283 -156115.8261 299.7264 -190737.9544 -156024.2324 298.2861 57.2830 85.7893 563022.1138 0.4949 0.5094 PRESSURE: 2128000 391.543 -50.8743 35.8049 -50.8751 110.249 147.34 35.804 147.341 -169.153 GPRESSURE: 2128000 365.429 3.62469 30.511 -85.6457 165.844 90.829 25.1178 226.864 -120.262 PRESSAVG: 2128000 -24.5454 -3.27435 4.05457 -3.27433 12.5694 18.0341 4.05458 18.0341 22.908 GPRESSAVG: 2128000 -24.5901 -3.2204 4.44799 -3.15998 12.2932 17.8038 3.74043 18.0446 23.0933 TIMING: 2128000 CPU: 5542.48, 0.00258301/step Wall: 5542.48, 0.00258301/step, 5.64819 hours remaining, 204.585938 MB of memory in use. ENERGY: 2128000 659.9124 1855.2334 1852.1689 104.5124 -213471.3914 18328.7637 0.0000 0.0000 34583.5909 -156087.2096 299.3928 -190670.8006 -155995.6822 298.8419 110.8797 137.0038 561911.8697 3.6440 3.5988 LDB: ============= START OF LOAD BALANCING ============== 5546.5 LDB: ============== END OF LOAD BALANCING =============== 5546.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5546.5 LDB: ============= START OF LOAD BALANCING ============== 5546.76 LDB: Largest compute 5797 load 0.025818 is 21.6% of average load 0.119548 LDB: Average compute 0.001370 is 1.1% of average load 0.119548 LDB: TIME 5546.77 LOAD: AVG 0.119548 MAX 0.169273 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.055 MB LDB: TIME 5546.77 LOAD: AVG 0.119548 MAX 0.169273 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: TIME 5546.77 LOAD: AVG 0.119548 MAX 0.169273 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5546.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5546.78 PRESSURE: 2129000 -104.312 120.732 67.2303 120.732 -17.0495 -2.95333 67.2306 -2.95474 -56.9921 GPRESSURE: 2129000 -97.0386 134.917 -43.7228 107.052 49.2753 -8.32667 205.767 66.7332 -36.93 PRESSAVG: 2129000 -24.3216 12.9558 -31.1923 12.9558 12.1528 -15.2186 -31.1923 -15.2186 11.9946 GPRESSAVG: 2129000 -24.2417 12.7324 -31.3353 13.0799 12.4269 -15.4474 -30.9727 -15.2352 11.6984 TIMING: 2129000 CPU: 5545.08, 0.0026025/step Wall: 5545.08, 0.0026025/step, 5.69007 hours remaining, 204.257812 MB of memory in use. ENERGY: 2129000 644.0113 1910.9039 1841.2064 112.3329 -213438.5563 18173.9008 0.0000 0.0000 34715.9200 -156040.2810 300.5384 -190756.2010 -155947.9902 298.3261 -59.4511 -28.2311 562574.6417 -0.0581 -0.0388 PRESSURE: 2130000 87.4372 102.902 -82.212 102.903 -42.0188 180 -82.2115 180 -87.4357 GPRESSURE: 2130000 117.535 94.5189 -12.1392 99.4759 -51.0031 128.974 -113.915 137.983 -16.5304 PRESSAVG: 2130000 12.4596 -4.48842 -3.5104 -4.48843 48.819 -22.6549 -3.5104 -22.6549 -61.0707 GPRESSAVG: 2130000 11.9107 -4.21428 -3.30592 -4.73517 48.7803 -22.5492 -3.31287 -22.7869 -60.654 TIMING: 2130000 CPU: 5547.67, 0.00258848/step Wall: 5547.67, 0.00258848/step, 5.65871 hours remaining, 204.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130000 640.2617 1847.3657 1838.8421 113.3244 -212847.2378 18119.5934 0.0000 0.0000 34522.2206 -155765.6300 298.8615 -190287.8506 -155673.9415 299.2323 -14.0057 16.6672 562541.2117 0.0693 0.0123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2130000 WRITING COORDINATES TO RESTART FILE AT STEP 2130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2131000 -355.557 9.87393 -136.869 9.87393 22.3895 -68.664 -136.869 -68.6653 -11.8017 GPRESSURE: 2131000 -380.155 -41.213 -83.4015 30.4123 44.6764 -4.15449 -151.503 -83.7237 91.5188 PRESSAVG: 2131000 -18.5102 -17.3236 -21.3763 -17.3236 2.17228 17.8061 -21.3763 17.8062 21.7888 GPRESSAVG: 2131000 -18.4421 -17.3789 -21.8877 -17.3216 2.2541 17.7463 -21.3811 17.5999 21.7577 TIMING: 2131000 CPU: 5551.73, 0.00406074/step Wall: 5551.73, 0.00406074/step, 8.8761 hours remaining, 204.257812 MB of memory in use. ENERGY: 2131000 641.7429 1882.0692 1827.6260 109.8707 -212290.3114 17925.3823 0.0000 0.0000 34575.8482 -155327.7720 299.3258 -189903.6203 -155234.5549 299.6362 -114.9896 -81.3201 561945.6376 1.8170 1.8566 PRESSURE: 2132000 7.34475 50.0426 -48.2277 50.0427 -20.4858 -0.223973 -48.2288 -0.223465 -142.074 GPRESSURE: 2132000 19.4156 135.63 -82.992 29.675 58.983 -28.5024 -7.19882 37.2725 -151.775 PRESSAVG: 2132000 -42.2754 -19.4397 21.6844 -19.4397 21.1744 14.1662 21.6844 14.1663 41.3279 GPRESSAVG: 2132000 -42.1909 -19.6246 21.6689 -19.1404 21.0618 14.3115 21.3806 14.5079 41.2309 TIMING: 2132000 CPU: 5554.3, 0.00257356/step Wall: 5554.3, 0.00257356/step, 5.62466 hours remaining, 204.257812 MB of memory in use. ENERGY: 2132000 633.2206 1887.9477 1852.1587 98.9900 -212260.3657 17910.2297 0.0000 0.0000 34766.6486 -155111.1705 300.9775 -189877.8190 -155014.9645 300.4230 -51.7384 -24.4587 563050.7388 6.7423 6.7006 LDB: ============= START OF LOAD BALANCING ============== 5558.33 LDB: ============== END OF LOAD BALANCING =============== 5558.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5558.33 LDB: ============= START OF LOAD BALANCING ============== 5558.59 LDB: Largest compute 5797 load 0.024742 is 20.7% of average load 0.119560 LDB: Average compute 0.001365 is 1.1% of average load 0.119560 LDB: TIME 5558.59 LOAD: AVG 0.11956 MAX 0.16817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 5558.59 LOAD: AVG 0.11956 MAX 0.16817 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.461 MB LDB: TIME 5558.59 LOAD: AVG 0.11956 MAX 0.16817 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5558.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5558.6 PRESSURE: 2133000 182.395 -169.593 70.1664 -169.593 221.317 60.4631 70.1674 60.463 12.0289 GPRESSURE: 2133000 262.3 -263.557 128.262 -38.2043 218.676 46.1998 7.43128 1.29492 30.6673 PRESSAVG: 2133000 38.3269 -23.3261 4.53432 -23.3261 -2.07851 19.9644 4.53431 19.9644 -23.3763 GPRESSAVG: 2133000 38.3899 -23.9547 3.97871 -23.172 -2.11079 20.1507 4.78793 19.8336 -23.1915 TIMING: 2133000 CPU: 5556.9, 0.00259884/step Wall: 5556.9, 0.00259884/step, 5.67918 hours remaining, 205.312500 MB of memory in use. ENERGY: 2133000 603.7276 1886.1885 1826.0460 102.2840 -212742.9141 18215.0311 0.0000 0.0000 34773.1139 -155336.5229 301.0335 -190109.6368 -155239.6950 301.0241 138.5801 170.5477 562165.7302 4.2907 4.3625 PRESSURE: 2134000 -87.9149 -82.4113 -213.515 -82.4106 128.44 37.217 -213.516 37.2184 -199.748 GPRESSURE: 2134000 -79.3104 -92.192 -124.762 -78.6337 163.688 63.2537 -267.53 -16.8154 -142.603 PRESSAVG: 2134000 -11.4278 3.62743 -39.5939 3.62743 22.4668 -2.27021 -39.5939 -2.27025 -17.6885 GPRESSAVG: 2134000 -11.426 4.00927 -39.1228 3.18833 22.4745 -2.64192 -39.6876 -2.32632 -17.653 TIMING: 2134000 CPU: 5559.48, 0.00257805/step Wall: 5559.48, 0.00257805/step, 5.63304 hours remaining, 205.515625 MB of memory in use. ENERGY: 2134000 608.3753 1880.1843 1814.6614 100.0099 -212491.9825 18043.7762 0.0000 0.0000 34415.2740 -155629.7014 297.9357 -190044.9754 -155532.3034 299.9016 -53.0743 -19.4085 562835.1119 -2.2165 -2.2015 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2135000 WRITING COORDINATES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2135000 -241.216 21.5279 -34.044 21.5276 277.533 -155.107 -34.0432 -155.107 -232.937 GPRESSURE: 2135000 -240.01 58.479 -84.981 -56.2643 296.32 -158.791 4.56317 -217.898 -150.214 PRESSAVG: 2135000 -10.1695 -3.24487 -51.0028 -3.24488 -13.3991 -1.78238 -51.0029 -1.7824 21.8341 GPRESSAVG: 2135000 -10.2178 -3.37399 -50.9945 -3.19736 -13.2162 -1.22012 -50.8881 -2.1403 21.5473 TIMING: 2135000 CPU: 5562.07, 0.00259182/step Wall: 5562.07, 0.00259182/step, 5.66242 hours remaining, 205.515625 MB of memory in use. ENERGY: 2135000 629.4821 1870.8704 1859.5093 108.9191 -212776.5016 18047.2287 0.0000 0.0000 34653.7526 -155606.7394 300.0002 -190260.4920 -155510.0036 299.5091 -65.5400 -31.3016 561492.8526 -0.5782 -0.6289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2135000 WRITING VELOCITIES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2136000 -65.5069 -47.2374 -25.951 -47.2367 4.00619 12.7519 -25.9507 12.7525 -75.418 GPRESSURE: 2136000 -18.3335 66.3921 27.8181 -84.3468 -7.93456 11.7212 -31.1421 16.6835 -24.0144 PRESSAVG: 2136000 17.1909 1.20825 -22.1964 1.20827 1.89504 28.618 -22.1964 28.618 -16.321 GPRESSAVG: 2136000 17.1975 1.12018 -22.4405 1.54816 1.61968 28.7207 -22.4644 29.0843 -16.0997 TIMING: 2136000 CPU: 5564.65, 0.00258145/step Wall: 5564.65, 0.00258145/step, 5.63904 hours remaining, 205.515625 MB of memory in use. ENERGY: 2136000 663.0076 1848.3406 1841.3635 100.5567 -213269.2115 18328.4771 0.0000 0.0000 34740.3186 -155747.1475 300.7496 -190487.4661 -155644.4146 299.7590 -45.6396 -16.7608 563421.0535 0.9217 0.9058 LDB: ============= START OF LOAD BALANCING ============== 5568.67 LDB: ============== END OF LOAD BALANCING =============== 5568.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5568.68 LDB: ============= START OF LOAD BALANCING ============== 5568.93 LDB: Largest compute 5797 load 0.025158 is 21.0% of average load 0.119561 LDB: Average compute 0.001364 is 1.1% of average load 0.119561 LDB: TIME 5568.94 LOAD: AVG 0.119561 MAX 0.170973 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.746 MB LDB: TIME 5568.94 LOAD: AVG 0.119561 MAX 0.170973 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: TIME 5568.94 LOAD: AVG 0.119561 MAX 0.170973 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: ============== END OF LOAD BALANCING =============== 5568.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5568.95 PRESSURE: 2137000 -231.421 53.9285 -38.8624 53.927 -41.9296 -62.8948 -38.8628 -62.8944 -193.691 GPRESSURE: 2137000 -175.995 24.7495 -41.6197 94.9426 -61.7637 -131.99 -4.78374 -41.3517 -123.367 PRESSAVG: 2137000 -18.7922 1.35379 -33.8969 1.35379 27.8277 18.4734 -33.8969 18.4734 -10.2182 GPRESSAVG: 2137000 -18.6244 1.17683 -33.8568 1.3465 27.9699 18.2609 -33.6363 18.4019 -10.5814 TIMING: 2137000 CPU: 5567.25, 0.00259433/step Wall: 5567.25, 0.00259433/step, 5.66645 hours remaining, 205.597656 MB of memory in use. ENERGY: 2137000 633.9349 1882.0700 1834.7383 105.4827 -212434.2634 17978.0868 0.0000 0.0000 34351.3141 -155648.6366 297.3820 -189999.9507 -155557.3606 299.2244 -155.6807 -120.3753 564167.3910 -0.3942 -0.4120 PRESSURE: 2138000 -17.2796 -136.725 -128.504 -136.724 -300.152 -9.9427 -128.505 -9.94154 -263.175 GPRESSURE: 2138000 11.3092 -101.308 -115.372 -92.8308 -252.987 -173.819 -58.3292 9.41949 -236.62 PRESSAVG: 2138000 19.5529 -19.8699 -1.94468 -19.8699 3.83724 1.94172 -1.94469 1.94177 -18.4263 GPRESSAVG: 2138000 19.5931 -19.7428 -1.6992 -20.0589 3.93708 1.49324 -2.32014 1.94068 -18.3705 TIMING: 2138000 CPU: 5569.82, 0.00257558/step Wall: 5569.82, 0.00257558/step, 5.62479 hours remaining, 205.800781 MB of memory in use. ENERGY: 2138000 613.9621 1864.8797 1827.5255 107.8525 -212355.7857 17821.8706 0.0000 0.0000 34494.6770 -155625.0183 298.6231 -190119.6953 -155540.3779 299.3237 -193.5354 -159.4325 563756.2577 1.6546 1.7199 PRESSURE: 2139000 -128.041 -51.1775 11.1251 -51.1775 -30.5031 134.035 11.1255 134.036 -78.5693 GPRESSURE: 2139000 -97.2549 -96.441 -36.003 -18.4422 22.1597 80.5085 63.5122 145.043 -61.0482 PRESSAVG: 2139000 6.35539 -24.9854 -25.9309 -24.9854 5.68657 8.73768 -25.9309 8.73767 -15.4402 GPRESSAVG: 2139000 6.12955 -25.1232 -26.2459 -24.8252 5.91689 9.23857 -26.0953 8.44413 -15.4625 TIMING: 2139000 CPU: 5572.4, 0.00258245/step Wall: 5572.4, 0.00258245/step, 5.63906 hours remaining, 205.800781 MB of memory in use. ENERGY: 2139000 660.6917 1855.5038 1840.9661 109.7526 -212800.2643 18037.2302 0.0000 0.0000 34623.7170 -155672.4030 299.7402 -190296.1200 -155578.4002 299.7225 -79.0379 -45.3811 562233.1825 -1.1327 -1.1387 PRESSURE: 2140000 299.387 -33.1431 -98.7801 -33.1412 34.2706 189.655 -98.7802 189.653 29.674 GPRESSURE: 2140000 352.127 -46.1501 -23.3656 -95.2315 64.5448 198.618 -94.3695 124.615 55.9345 PRESSAVG: 2140000 13.341 -4.56715 -6.84054 -4.56714 -13.0125 -4.67262 -6.84053 -4.67264 -10.6762 GPRESSAVG: 2140000 13.5602 -4.88879 -6.55945 -4.01714 -13.5531 -4.81763 -6.88362 -4.02062 -10.4841 TIMING: 2140000 CPU: 5574.98, 0.00258061/step Wall: 5574.98, 0.00258061/step, 5.63433 hours remaining, 205.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140000 652.3129 1895.9005 1839.6086 109.5148 -213127.6252 18362.0723 0.0000 0.0000 34485.8513 -155782.3648 298.5467 -190268.2160 -155691.5573 299.8425 121.1107 157.5353 561388.9901 -3.4492 -3.4923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2140000 WRITING COORDINATES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5579.08 LDB: ============== END OF LOAD BALANCING =============== 5579.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5579.08 LDB: ============= START OF LOAD BALANCING ============== 5579.34 LDB: Largest compute 5797 load 0.024822 is 20.8% of average load 0.119564 LDB: Average compute 0.001361 is 1.1% of average load 0.119564 LDB: TIME 5579.34 LOAD: AVG 0.119564 MAX 0.168206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 5579.34 LOAD: AVG 0.119564 MAX 0.168206 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.332 MB LDB: TIME 5579.34 LOAD: AVG 0.119564 MAX 0.168206 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.332 MB LDB: ============== END OF LOAD BALANCING =============== 5579.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5579.35 PRESSURE: 2141000 -207.487 -61.422 89.6533 -61.4203 -152.775 48.4397 89.6527 48.4395 -273.579 GPRESSURE: 2141000 -158.993 -90.0135 123.86 -4.16575 -126.386 64.3773 87.5982 25.6466 -238.13 PRESSAVG: 2141000 32.5651 -30.3974 11.3004 -30.3974 -43.021 32.2505 11.3003 32.2505 24.0679 GPRESSAVG: 2141000 32.1175 -29.9027 10.8767 -30.7841 -42.4125 32.1186 11.8743 32.3102 23.8865 TIMING: 2141000 CPU: 5577.65, 0.00266506/step Wall: 5577.65, 0.00266506/step, 5.81797 hours remaining, 203.234375 MB of memory in use. ENERGY: 2141000 623.1213 1907.7489 1825.3202 114.1467 -212525.9693 17857.9849 0.0000 0.0000 34702.2188 -155495.4285 300.4198 -190197.6473 -155387.6824 299.5858 -211.2801 -174.5029 563384.5756 4.5373 4.5305 PRESSURE: 2142000 304.46 12.106 159.497 12.1052 -17.0013 -74.9577 159.498 -74.9564 47.4294 GPRESSURE: 2142000 308.202 44.0809 88.8821 -24.6399 6.23192 -43.7136 61.8529 -113.745 126.719 PRESSAVG: 2142000 12.051 12.2102 -1.13479 12.2101 -27.1942 -3.45953 -1.13478 -3.45958 11.5807 GPRESSAVG: 2142000 12.032 12.031 -1.60886 12.5399 -27.5728 -2.91192 -0.83364 -3.66529 12.0133 TIMING: 2142000 CPU: 5580.23, 0.00258526/step Wall: 5580.23, 0.00258526/step, 5.64305 hours remaining, 203.234375 MB of memory in use. ENERGY: 2142000 619.3657 1956.4099 1840.4359 112.3885 -213034.5633 18486.3079 0.0000 0.0000 34685.0185 -155334.6369 300.2709 -190019.6554 -155250.6243 300.3363 111.6294 147.0509 562338.8064 -1.1875 -1.1758 PRESSURE: 2143000 -111.755 25.1612 86.9397 25.1616 -122.509 -18.4602 86.9406 -18.4598 121.626 GPRESSURE: 2143000 -80.5598 -53.0547 184.558 -7.74876 -95.9813 34.2551 -7.04471 15.7478 164.357 PRESSAVG: 2143000 -24.5771 14.8258 -3.69115 14.8258 14.2655 -5.75338 -3.69118 -5.75346 10.7909 GPRESSAVG: 2143000 -24.484 14.6164 -3.21943 14.6993 14.4232 -6.32459 -4.06474 -5.68822 10.3996 TIMING: 2143000 CPU: 5582.82, 0.00258197/step Wall: 5582.82, 0.00258197/step, 5.63514 hours remaining, 203.234375 MB of memory in use. ENERGY: 2143000 642.5269 1833.2013 1839.0790 101.3014 -212316.3738 17959.5378 0.0000 0.0000 34695.2440 -155245.4834 300.3594 -189940.7274 -155148.6256 300.3123 -37.5461 -4.0615 562727.6931 0.1598 0.1129 PRESSURE: 2144000 71.374 73.1889 -140.074 73.1894 127.091 21.9943 -140.073 21.9937 342.098 GPRESSURE: 2144000 95.4055 121.476 -199.095 32.6013 177.429 59.6285 -62.7531 57.1429 361.492 PRESSAVG: 2144000 0.0668981 -0.824213 -25.5242 -0.824155 10.3286 -3.43345 -25.5242 -3.43342 -1.80222 GPRESSAVG: 2144000 -0.0853187 -0.940772 -25.4806 -1.10252 10.3549 -3.43943 -25.4284 -3.41339 -1.62597 TIMING: 2144000 CPU: 5585.41, 0.00259206/step Wall: 5585.41, 0.00259206/step, 5.65645 hours remaining, 203.234375 MB of memory in use. ENERGY: 2144000 613.0693 1798.0331 1810.6464 108.3115 -212985.5394 18413.4211 0.0000 0.0000 34624.3025 -155617.7554 299.7452 -190242.0579 -155522.3316 300.2588 180.1875 211.4422 561847.7223 2.8644 2.8812 LDB: ============= START OF LOAD BALANCING ============== 5589.43 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5589.43 LDB: =============== DONE WITH MIGRATION ================ 5589.43 LDB: ============= START OF LOAD BALANCING ============== 5589.69 LDB: Largest compute 5797 load 0.024492 is 20.5% of average load 0.119486 LDB: Average compute 0.001367 is 1.1% of average load 0.119486 LDB: TIME 5589.69 LOAD: AVG 0.119486 MAX 0.166578 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.281 MB LDB: TIME 5589.69 LOAD: AVG 0.119486 MAX 0.166578 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: TIME 5589.69 LOAD: AVG 0.119486 MAX 0.166578 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5589.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5589.7 PRESSURE: 2145000 261.267 82.6839 -12.9801 82.6833 150.471 33.795 -12.9805 33.7955 136.681 GPRESSURE: 2145000 298.773 132.912 -39.8975 -31.2509 220.14 115.726 -4.57244 -41.1864 125.395 PRESSAVG: 2145000 -7.80398 -19.2163 -6.82212 -19.2162 -20.2059 -3.46163 -6.8221 -3.46165 15.7952 GPRESSAVG: 2145000 -7.28928 -18.8087 -6.95934 -18.9871 -20.3613 -3.4376 -7.02289 -3.41859 15.5293 TIMING: 2145000 CPU: 5588, 0.00259174/step Wall: 5588, 0.00259174/step, 5.65503 hours remaining, 203.949219 MB of memory in use. ENERGY: 2145000 620.6393 1902.6691 1812.4763 109.3265 -213277.1012 18510.5783 0.0000 0.0000 34494.3238 -155827.0879 298.6200 -190321.4117 -155732.3693 299.0259 182.8066 214.7692 561577.6050 -4.0716 -4.0404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2145000 WRITING COORDINATES TO RESTART FILE AT STEP 2145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2146000 93.2984 1.20562 -111.71 1.20602 -196.863 -34.5709 -111.709 -34.5715 -69.6268 GPRESSURE: 2146000 102.092 -9.97977 -85.3538 1.22282 -88.9986 -62.5537 -119.76 40.9537 -79.3532 PRESSAVG: 2146000 12.177 -39.9198 8.2187 -39.9198 -5.58682 5.69348 8.2187 5.69351 -8.87023 GPRESSAVG: 2146000 12.0928 -40.3125 8.63096 -39.6178 -5.09662 5.59383 7.89972 5.84228 -9.04877 TIMING: 2146000 CPU: 5590.62, 0.00261858/step Wall: 5590.62, 0.00261858/step, 5.71287 hours remaining, 203.949219 MB of memory in use. ENERGY: 2146000 650.4217 1874.6544 1847.0749 108.3376 -213137.4431 18256.6201 0.0000 0.0000 34648.3565 -155751.9779 299.9535 -190400.3344 -155660.3380 299.2215 -57.7305 -22.0865 561526.3877 -0.7600 -0.6842 PRESSURE: 2147000 -135.296 49.7933 -21.7171 49.7948 174.309 -80.7392 -21.7176 -80.7376 -179.565 GPRESSURE: 2147000 -151.398 99.9106 33.549 107.365 224.755 -60.9846 -0.502806 -92.3498 -113.137 PRESSAVG: 2147000 -29.2978 -39.3142 -23.352 -39.3141 10.1476 -28.8554 -23.3519 -28.8554 3.74244 GPRESSAVG: 2147000 -28.9428 -38.898 -23.5032 -39.9292 9.82066 -28.7842 -23.543 -28.9625 3.69433 TIMING: 2147000 CPU: 5593.21, 0.00258787/step Wall: 5593.21, 0.00258787/step, 5.64515 hours remaining, 203.949219 MB of memory in use. ENERGY: 2147000 647.1737 1828.6999 1817.8085 123.9210 -213206.5659 18219.9041 0.0000 0.0000 34596.6367 -155972.4219 299.5057 -190569.0586 -155879.3283 298.4818 -46.8508 -13.2599 562938.1145 -5.1359 -5.1426 PRESSURE: 2148000 125.099 49.7672 -47.5165 49.7689 60.9173 49.1977 -47.5156 49.1969 -3.22441 GPRESSURE: 2148000 168.602 15.0407 -20.229 69.8013 95.6048 39.8718 -11.9225 54.888 17.7069 PRESSAVG: 2148000 50.308 1.3866 -13.404 1.38662 -55.7594 -4.79205 -13.404 -4.79202 5.65645 GPRESSAVG: 2148000 50.0335 1.21368 -13.406 1.69987 -55.7433 -4.98685 -13.2518 -5.19928 5.94045 TIMING: 2148000 CPU: 5595.79, 0.00258362/step Wall: 5595.79, 0.00258362/step, 5.63515 hours remaining, 203.949219 MB of memory in use. ENERGY: 2148000 643.7240 1887.5700 1823.3542 106.8443 -213133.9455 18293.0121 0.0000 0.0000 34483.7174 -155895.7235 298.5282 -190379.4409 -155811.2662 298.7779 60.9305 93.9712 562106.2104 0.0683 0.0769 LDB: ============= START OF LOAD BALANCING ============== 5599.81 LDB: ============== END OF LOAD BALANCING =============== 5599.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5599.81 LDB: ============= START OF LOAD BALANCING ============== 5600.07 LDB: Largest compute 5797 load 0.023900 is 20.0% of average load 0.119617 LDB: Average compute 0.001361 is 1.1% of average load 0.119617 LDB: TIME 5600.08 LOAD: AVG 0.119617 MAX 0.168293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.051 MB LDB: TIME 5600.08 LOAD: AVG 0.119617 MAX 0.168293 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.254 MB LDB: TIME 5600.08 LOAD: AVG 0.119617 MAX 0.168293 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.254 MB LDB: ============== END OF LOAD BALANCING =============== 5600.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5600.08 PRESSURE: 2149000 -104.09 -39.7955 49.5764 -39.7952 18.1457 94.273 49.5749 94.2734 -134.544 GPRESSURE: 2149000 -95.7548 -23.5107 13.2578 -58.0461 99.4424 190.497 24.5175 41.7705 -122.732 PRESSAVG: 2149000 20.8342 8.51319 -20.9895 8.51315 23.9829 30.6056 -20.9895 30.6056 -26.0813 GPRESSAVG: 2149000 20.9825 8.89075 -21.1521 8.39994 24.0087 30.7602 -20.7666 30.9803 -26.0712 TIMING: 2149000 CPU: 5598.38, 0.00259231/step Wall: 5598.38, 0.00259231/step, 5.65339 hours remaining, 205.472656 MB of memory in use. ENERGY: 2149000 650.6184 1886.7995 1818.9152 100.2035 -212919.1345 18105.3780 0.0000 0.0000 34298.2242 -156058.9956 296.9224 -190357.2198 -155962.5084 298.5010 -73.4961 -39.6814 561425.3236 6.2453 6.3066 PRESSURE: 2150000 0.875771 83.2225 -71.1421 83.223 108.692 -60.6579 -71.1419 -60.658 -40.3469 GPRESSURE: 2150000 41.3892 62.3282 -125.745 119.374 76.3563 -31.2295 -76.3647 -81.7225 58.1358 PRESSAVG: 2150000 21.7532 13.989 6.20555 13.989 -5.6123 -17.3123 6.20558 -17.3124 -16.6225 GPRESSAVG: 2150000 21.863 13.6622 6.28447 13.7713 -5.90793 -17.6692 5.82771 -17.1578 -16.5145 TIMING: 2150000 CPU: 5600.98, 0.00259511/step Wall: 5600.98, 0.00259511/step, 5.65878 hours remaining, 205.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2150000 659.7660 1856.6103 1815.8894 93.6081 -212797.6619 18283.0111 0.0000 0.0000 34198.0130 -155890.7639 296.0548 -190088.7770 -155798.1666 298.1225 23.0736 58.6271 561979.8276 -0.1605 -0.1865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2150000 WRITING COORDINATES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2151000 -20.4478 -94.9468 -27.1776 -94.947 -229.566 57.7071 -27.1778 57.7073 297.082 GPRESSURE: 2151000 -15.9942 -116.013 -7.01715 -185.778 -191.254 35.6014 9.39777 7.9399 357.864 PRESSAVG: 2151000 -4.80314 13.1349 5.62225 13.1349 -25.723 -17.255 5.62221 -17.255 30.0584 GPRESSAVG: 2151000 -4.96169 13.3724 5.6419 12.9767 -25.4539 -16.9899 5.73116 -18.1238 29.9282 TIMING: 2151000 CPU: 5603.58, 0.00259811/step Wall: 5603.58, 0.00259811/step, 5.66461 hours remaining, 205.746094 MB of memory in use. ENERGY: 2151000 639.8752 1874.8564 1828.5120 115.5744 -212897.2933 18145.8766 0.0000 0.0000 34559.8966 -155732.7022 299.1877 -190292.5987 -155637.4840 298.7747 15.6897 50.2055 561861.0302 -0.1559 -0.1625 PRESSURE: 2152000 -37.4393 58.4508 -5.64411 58.452 -93.2479 67.7581 -5.64293 67.7599 -274.823 GPRESSURE: 2152000 1.00953 56.7283 0.798867 55.0344 -87.3418 49.1186 24.7585 35.1207 -228.634 PRESSAVG: 2152000 -39.7131 5.89478 -2.25056 5.89474 -24.0547 -14.0779 -2.25055 -14.078 58.4815 GPRESSAVG: 2152000 -39.6092 5.62147 -2.57402 6.01326 -24.0615 -14.5596 -1.97213 -13.2576 58.8073 TIMING: 2152000 CPU: 5606.16, 0.00258734/step Wall: 5606.16, 0.00258734/step, 5.6404 hours remaining, 205.746094 MB of memory in use. ENERGY: 2152000 618.1462 1866.8278 1812.2957 93.9723 -212976.0032 18214.2757 0.0000 0.0000 34677.5864 -155692.8990 300.2065 -190370.4855 -155600.6337 298.8298 -135.1700 -104.9887 563179.3882 -1.7621 -1.6211 LDB: ============= START OF LOAD BALANCING ============== 5610.19 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5610.19 LDB: =============== DONE WITH MIGRATION ================ 5610.19 LDB: ============= START OF LOAD BALANCING ============== 5610.45 LDB: Largest compute 5785 load 0.025451 is 21.3% of average load 0.119497 LDB: Average compute 0.001356 is 1.1% of average load 0.119497 LDB: TIME 5610.45 LOAD: AVG 0.119497 MAX 0.172271 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.07 MB LDB: TIME 5610.45 LOAD: AVG 0.119497 MAX 0.172271 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.07 MB LDB: TIME 5610.45 LOAD: AVG 0.119497 MAX 0.172271 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5610.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5610.46 PRESSURE: 2153000 125.912 160.525 -79.3369 160.523 -149.983 101.325 -79.3377 101.327 -147.166 GPRESSURE: 2153000 215.782 90.7256 -73.3203 222.772 -129.518 154.133 -85.676 72.4339 -145.553 PRESSAVG: 2153000 -19.8571 -1.83671 9.76493 -1.83673 31.7386 -37.489 9.7649 -37.489 1.25169 GPRESSAVG: 2153000 -20.078 -1.9709 10.2166 -1.50316 31.9331 -37.1483 9.36545 -37.7629 1.33981 TIMING: 2153000 CPU: 5608.75, 0.00258947/step Wall: 5608.75, 0.00258947/step, 5.64433 hours remaining, 204.460938 MB of memory in use. ENERGY: 2153000 593.7887 1897.3954 1817.0385 108.2873 -212333.1875 17810.7858 0.0000 0.0000 34845.8089 -155260.0830 301.6628 -190105.8919 -155159.7389 300.2656 -57.0789 -19.7629 560949.6291 4.3777 4.3983 PRESSURE: 2154000 93.5492 95.0458 -125.591 95.046 -58.5261 26.5946 -125.59 26.594 151.024 GPRESSURE: 2154000 142.371 112.423 -114.726 19.4402 -29.0587 -48.4874 -112.089 103.023 191.45 PRESSAVG: 2154000 15.5081 -16.5527 28.4097 -16.5527 -14.1101 -17.5555 28.4097 -17.5556 13.3704 GPRESSAVG: 2154000 15.9005 -16.5813 28.6971 -17.2036 -13.9228 -17.199 28.573 -17.7341 13.0082 TIMING: 2154000 CPU: 5611.33, 0.00257415/step Wall: 5611.33, 0.00257415/step, 5.61022 hours remaining, 204.460938 MB of memory in use. ENERGY: 2154000 649.9613 1883.6359 1835.2044 109.2170 -213272.1267 18378.7986 0.0000 0.0000 34854.0346 -155561.2750 301.7341 -190415.3096 -155466.0676 300.2735 62.0156 101.5871 563425.9639 4.9228 4.9953 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2155000 WRITING COORDINATES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2155000 -307.053 72.6335 -157.396 72.6328 -84.6671 105.16 -157.396 105.161 24.6933 GPRESSURE: 2155000 -270.738 88.0808 -62.2094 97.1182 -12.1357 61.0544 -147.057 168.782 6.597 PRESSAVG: 2155000 -14.2153 -28.6861 4.57195 -28.6861 10.6486 11.775 4.57198 11.775 -6.6542 GPRESSAVG: 2155000 -14.2492 -28.8997 4.27912 -28.3719 10.5577 11.2207 4.66016 12.0031 -6.75681 TIMING: 2155000 CPU: 5614.06, 0.00272958/step Wall: 5614.06, 0.00272958/step, 5.9482 hours remaining, 204.460938 MB of memory in use. ENERGY: 2155000 644.8018 1837.2837 1821.1862 119.8819 -213061.9587 18124.6671 0.0000 0.0000 34455.4690 -156058.6689 298.2836 -190514.1379 -155966.7712 298.9230 -122.3422 -92.0924 562048.6709 -3.4070 -3.4828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2155000 WRITING VELOCITIES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2156000 48.9397 7.53595 -33.6788 7.53574 -67.3462 10.3054 -33.6793 10.3055 -43.7397 GPRESSURE: 2156000 88.9661 79.4416 -23.5121 -58.7857 -70.7021 70.1493 -61.5334 51.4035 8.93877 PRESSAVG: 2156000 -2.46383 24.4132 -28.0618 24.4132 13.0333 9.50821 -28.0617 9.50818 -10.9621 GPRESSAVG: 2156000 -2.65582 24.7936 -28.0572 24.4055 13.0264 10.1668 -28.0971 9.14708 -10.8994 TIMING: 2156000 CPU: 5616.64, 0.00258771/step Wall: 5616.64, 0.00258771/step, 5.63832 hours remaining, 204.460938 MB of memory in use. ENERGY: 2156000 674.6061 1850.7170 1824.8933 101.6411 -213793.9665 18456.7322 0.0000 0.0000 34431.7423 -156453.6344 298.0782 -190885.3768 -156357.8273 297.9853 -20.7154 9.0676 562532.8668 -0.1309 -0.1763 LDB: ============= START OF LOAD BALANCING ============== 5620.67 LDB: ============== END OF LOAD BALANCING =============== 5620.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5620.67 LDB: ============= START OF LOAD BALANCING ============== 5620.93 LDB: Largest compute 5785 load 0.023126 is 19.3% of average load 0.119600 LDB: Average compute 0.001359 is 1.1% of average load 0.119600 LDB: TIME 5620.93 LOAD: AVG 0.1196 MAX 0.17224 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 5620.93 LOAD: AVG 0.1196 MAX 0.17224 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.031 MB LDB: TIME 5620.93 LOAD: AVG 0.1196 MAX 0.17224 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.031 MB LDB: ============== END OF LOAD BALANCING =============== 5620.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 5620.94 Info: useSync: 0 useProxySync: 0 PRESSURE: 2157000 18.2015 -142.139 52.4518 -142.138 71.3344 -11.8366 52.4524 -11.8384 -86.7851 GPRESSURE: 2157000 84.299 -166.353 73.6598 -151.445 108.602 -6.63881 49.2268 25.2909 -86.6511 PRESSAVG: 2157000 -7.38474 27.8817 -6.11488 27.8817 -23.4682 23.3705 -6.11485 23.3705 18.9069 GPRESSAVG: 2157000 -7.39547 27.923 -5.94395 28.1263 -23.6743 23.0757 -6.22839 23.306 19.2482 TIMING: 2157000 CPU: 5619.24, 0.00259161/step Wall: 5619.24, 0.00259161/step, 5.64612 hours remaining, 204.707031 MB of memory in use. ENERGY: 2157000 645.2658 1875.3329 1820.0193 108.7585 -213334.5883 18244.0441 0.0000 0.0000 34381.8325 -156259.3352 297.6462 -190641.1677 -156170.9981 297.6057 0.9169 35.4167 560520.8991 -3.9820 -3.9405 PRESSURE: 2158000 -262.922 58.7585 27.2733 58.7583 -65.7794 -138.344 27.2739 -138.345 53.1062 GPRESSURE: 2158000 -273.77 30.7941 22.5107 56.491 -18.5115 -246.578 14.4899 -128.315 97.6761 PRESSAVG: 2158000 -19.1223 -46.5205 -10.5231 -46.5205 19.2654 -42.0838 -10.5231 -42.0839 4.57318 GPRESSAVG: 2158000 -19.1385 -46.3208 -10.5497 -46.6775 19.0736 -42.1348 -10.3648 -41.9043 4.60862 TIMING: 2158000 CPU: 5621.81, 0.00257351/step Wall: 5621.81, 0.00257351/step, 5.60597 hours remaining, 204.707031 MB of memory in use. ENERGY: 2158000 616.2314 1893.0848 1849.5415 119.4383 -212997.1426 18082.2889 0.0000 0.0000 34630.0058 -155806.5519 299.7946 -190436.5577 -155703.4333 298.4273 -91.8651 -64.8684 561019.4650 1.5721 1.5146 PRESSURE: 2159000 -85.1657 29.1647 -93.5222 29.1643 -54.3966 73.0553 -93.5224 73.0549 -108.534 GPRESSURE: 2159000 -61.4212 31.6824 -131.886 -47.7198 -5.86783 100.788 -39.9669 19.2283 -83.4897 PRESSAVG: 2159000 -22.1929 16.1847 -22.127 16.1847 13.3651 -35.881 -22.1271 -35.881 8.19008 GPRESSAVG: 2159000 -22.1594 15.713 -22.3846 16.2006 13.2839 -35.7093 -21.7919 -35.551 8.27918 TIMING: 2159000 CPU: 5624.38, 0.00257361/step Wall: 5624.38, 0.00257361/step, 5.60546 hours remaining, 204.707031 MB of memory in use. ENERGY: 2159000 621.3815 1868.4600 1815.0220 106.3704 -212911.6171 18092.7712 0.0000 0.0000 34590.5805 -155817.0314 299.4533 -190407.6119 -155726.4461 299.1458 -82.6988 -50.2596 563152.6285 -0.2126 -0.1988 PRESSURE: 2160000 -122.444 67.9346 -48.9986 67.9338 -14.3937 -125.213 -48.9976 -125.214 -65.4222 GPRESSURE: 2160000 -103.498 42.2411 -70.2117 102.359 46.5651 -102.796 -11.91 -35.735 -42.7095 PRESSAVG: 2160000 9.30981 11.1796 21.048 11.1796 -4.47872 26.7697 21.048 26.7697 -3.26368 GPRESSAVG: 2160000 9.44948 11.1919 21.296 11.3183 -4.45901 27.0906 20.836 26.5974 -3.25915 TIMING: 2160000 CPU: 5626.97, 0.00258421/step Wall: 5626.97, 0.00258421/step, 5.62783 hours remaining, 204.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160000 633.9409 1897.7825 1836.1679 110.8836 -212780.1554 17915.6002 0.0000 0.0000 34648.4369 -155737.3432 299.9542 -190385.7801 -155639.1720 298.8084 -67.4200 -33.2141 562225.5640 0.5225 0.5771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2160000 WRITING COORDINATES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5631.03 LDB: ============== END OF LOAD BALANCING =============== 5631.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5631.03 LDB: ============= START OF LOAD BALANCING ============== 5631.29 LDB: Largest compute 5785 load 0.024032 is 20.1% of average load 0.119567 LDB: Average compute 0.001356 is 1.1% of average load 0.119567 LDB: TIME 5631.29 LOAD: AVG 0.119567 MAX 0.171468 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 5631.29 LOAD: AVG 0.119567 MAX 0.171468 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: TIME 5631.29 LOAD: AVG 0.119567 MAX 0.171468 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: ============== END OF LOAD BALANCING =============== 5631.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5631.3 PRESSURE: 2161000 -35.446 -73.1609 -45.3079 -73.16 -53.7577 178.2 -45.308 178.199 -293.591 GPRESSURE: 2161000 -19.221 10.7466 -33.0983 -25.4757 -11.2778 262.979 65.5523 64.7134 -244.71 PRESSAVG: 2161000 53.7291 22.4259 13.4963 22.4259 -3.99554 20.0574 13.4963 20.0574 -40.5325 GPRESSAVG: 2161000 53.6157 22.5154 13.4489 22.4764 -3.81319 19.3935 13.6837 20.1577 -40.5886 TIMING: 2161000 CPU: 5629.59, 0.00262762/step Wall: 5629.59, 0.00262762/step, 5.72165 hours remaining, 204.824219 MB of memory in use. ENERGY: 2161000 621.3601 1896.8691 1791.4394 103.1019 -212481.4767 17973.7649 0.0000 0.0000 34559.6137 -155535.3277 299.1852 -190094.9413 -155436.5527 299.7544 -127.5981 -91.7363 565167.6566 3.0670 3.0713 PRESSURE: 2162000 -228.193 -20.3089 59.9533 -20.3087 -237.973 264.82 59.9525 264.82 -112.737 GPRESSURE: 2162000 -242.591 15.7253 50.4325 -54.8505 -159.239 269.619 -4.76428 204.25 -83.3987 PRESSAVG: 2162000 36.405 54.2793 -12.2639 54.2793 16.5863 13.322 -12.2639 13.3219 -54.4495 GPRESSAVG: 2162000 36.4552 54.1851 -12.3535 54.1492 16.7545 13.1079 -12.4138 13.1684 -54.6295 TIMING: 2162000 CPU: 5632.17, 0.0025739/step Wall: 5632.17, 0.0025739/step, 5.60395 hours remaining, 205.097656 MB of memory in use. ENERGY: 2162000 646.4232 1893.2379 1826.9126 101.7392 -212594.3598 17993.4125 0.0000 0.0000 34489.9750 -155642.6594 298.5824 -190132.6344 -155543.2495 299.4011 -192.9675 -161.7429 564524.9031 -0.4861 -0.4733 PRESSURE: 2163000 114.851 26.6952 -121.728 26.6948 160.394 84.9078 -121.73 84.9086 -81.425 GPRESSURE: 2163000 208.625 88.5435 -62.6321 36.8336 209.594 51.2846 -126.803 29.4308 -125.535 PRESSAVG: 2163000 -18.8565 -22.6457 -11.007 -22.6457 10.1298 29.242 -11.0069 29.242 18.6282 GPRESSAVG: 2163000 -18.5688 -22.6181 -10.9521 -22.6635 9.9384 29.594 -11.3363 29.0591 18.6059 TIMING: 2163000 CPU: 5634.74, 0.00256721/step Wall: 5634.74, 0.00256721/step, 5.58867 hours remaining, 205.097656 MB of memory in use. ENERGY: 2163000 632.6477 1861.7443 1814.7066 115.7659 -212502.5567 18054.1353 0.0000 0.0000 34600.0851 -155423.4719 299.5356 -190023.5570 -155329.9638 299.5905 64.6067 97.5613 561801.1015 3.3005 3.3251 PRESSURE: 2164000 -35.7336 -13.62 15.6676 -13.6183 -24.1862 33.7572 15.6669 33.7578 -164.751 GPRESSURE: 2164000 12.2531 69.5604 121.934 -82.0834 15.6021 72.6421 -94.5449 37.4543 -158.439 PRESSAVG: 2164000 -15.2957 -4.81722 -3.26766 -4.81721 5.40702 23.6138 -3.26767 23.6138 17.9174 GPRESSAVG: 2164000 -15.7057 -4.17514 -3.20742 -4.93385 5.68971 23.3771 -3.1376 24.3599 18.0169 TIMING: 2164000 CPU: 5637.31, 0.0025709/step Wall: 5637.31, 0.0025709/step, 5.59599 hours remaining, 205.097656 MB of memory in use. ENERGY: 2164000 659.5900 1865.8416 1836.3286 105.3041 -212788.5476 18222.4707 0.0000 0.0000 34513.2592 -155585.7534 298.7839 -190099.0126 -155494.4589 299.9749 -74.8903 -43.5279 563556.3586 2.6762 2.6669 LDB: ============= START OF LOAD BALANCING ============== 5641.33 LDB: ============== END OF LOAD BALANCING =============== 5641.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5641.33 LDB: ============= START OF LOAD BALANCING ============== 5641.59 LDB: Largest compute 5785 load 0.024337 is 20.4% of average load 0.119515 LDB: Average compute 0.001352 is 1.1% of average load 0.119515 LDB: TIME 5641.59 LOAD: AVG 0.119515 MAX 0.170877 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.086 MB LDB: TIME 5641.59 LOAD: AVG 0.119515 MAX 0.170877 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.289 MB LDB: TIME 5641.59 LOAD: AVG 0.119515 MAX 0.170877 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.289 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5641.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5641.6 PRESSURE: 2165000 -23.6854 -15.2062 -61.919 -15.206 -308.251 21.6357 -61.9197 21.6367 -276.016 GPRESSURE: 2165000 4.00622 24.5504 -31.732 -78.9742 -249.235 54.2414 -119.334 -13.9564 -258.88 PRESSAVG: 2165000 8.58847 14.0438 -19.4167 14.0438 3.63144 -4.41161 -19.4167 -4.41161 -35.8538 GPRESSAVG: 2165000 8.84731 13.4355 -19.0296 13.9008 3.43315 -4.44924 -19.5018 -4.82315 -35.9248 TIMING: 2165000 CPU: 5639.9, 0.00258955/step Wall: 5639.9, 0.00258955/step, 5.63588 hours remaining, 205.289062 MB of memory in use. ENERGY: 2165000 651.4146 1910.5099 1821.6116 114.7408 -212533.0153 17967.6129 0.0000 0.0000 34634.9224 -155432.2033 299.8372 -190067.1257 -155337.9052 299.1348 -202.6508 -168.0362 563516.9995 -7.8780 -7.8815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2165000 WRITING COORDINATES TO RESTART FILE AT STEP 2165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2166000 28.3248 -78.1026 158.464 -78.1016 -60.5434 -23.6728 158.464 -23.6734 -145.339 GPRESSURE: 2166000 87.5217 -83.7112 153.454 60.8828 -20.7368 -54.3326 138.411 34.0537 -138.943 PRESSAVG: 2166000 0.444952 32.2634 -13.8023 32.2634 11.9413 10.7788 -13.8023 10.7789 -6.32343 GPRESSAVG: 2166000 0.478709 32.4064 -14.1026 32.4247 12.1955 10.9504 -13.73 11.1282 -6.49039 TIMING: 2166000 CPU: 5642.49, 0.00259397/step Wall: 5642.49, 0.00259397/step, 5.64478 hours remaining, 205.531250 MB of memory in use. ENERGY: 2166000 638.4184 1823.3975 1845.8813 119.9068 -213049.7088 18205.2749 0.0000 0.0000 34907.2859 -155509.5440 302.1951 -190416.8299 -155421.5415 300.2290 -59.1860 -24.0527 562076.2092 2.0209 2.0613 PRESSURE: 2167000 128.857 79.5629 150.792 79.5633 243.58 52.5511 150.791 52.5515 224.704 GPRESSURE: 2167000 140.148 45.9964 46.9661 61.9829 248.868 25.5421 135.002 112.073 303.835 PRESSAVG: 2167000 -13.3625 24.9895 40.2055 24.9895 17.9632 15.0736 40.2055 15.0736 -1.88992 GPRESSAVG: 2167000 -13.6503 24.7236 40.5914 25.2393 17.7247 14.8626 40.277 14.8627 -1.57383 TIMING: 2167000 CPU: 5645.06, 0.00256797/step Wall: 5645.06, 0.00256797/step, 5.58747 hours remaining, 205.531250 MB of memory in use. ENERGY: 2167000 666.5369 1932.1402 1837.0130 108.7508 -212988.4307 18533.2589 0.0000 0.0000 34654.1301 -155256.6007 300.0035 -189910.7308 -155161.8665 299.9497 199.0470 230.9506 562237.5523 0.9036 0.8335 PRESSURE: 2168000 92.3763 -86.2702 -87.8988 -86.2697 119.604 -41.7683 -87.8976 -41.7686 291.316 GPRESSURE: 2168000 106.005 -73.7908 -129.437 -114.185 154.679 -111.751 -81.5721 -25.6142 353.66 PRESSAVG: 2168000 6.98568 26.1689 -5.08398 26.1689 -34.6168 16.4108 -5.08399 16.4108 25.7701 GPRESSAVG: 2168000 7.13146 26.2485 -5.41261 26.0413 -34.4293 16.1395 -4.99447 16.3762 25.7531 TIMING: 2168000 CPU: 5647.62, 0.00256518/step Wall: 5647.62, 0.00256518/step, 5.58069 hours remaining, 205.531250 MB of memory in use. ENERGY: 2168000 636.0520 1863.6426 1809.3702 108.4434 -212835.6310 18334.3306 0.0000 0.0000 34696.2833 -155387.5089 300.3684 -190083.7923 -155290.6404 299.8554 167.7656 204.7813 561495.8291 -0.6203 -0.5149 LDB: ============= START OF LOAD BALANCING ============== 5651.64 LDB: ============== END OF LOAD BALANCING =============== 5651.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5651.64 LDB: ============= START OF LOAD BALANCING ============== 5651.9 LDB: Largest compute 5785 load 0.025114 is 21.0% of average load 0.119522 LDB: Average compute 0.001358 is 1.1% of average load 0.119522 LDB: TIME 5651.9 LOAD: AVG 0.119522 MAX 0.174562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.512 MB LDB: TIME 5651.91 LOAD: AVG 0.119522 MAX 0.174562 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.512 MB LDB: TIME 5651.91 LOAD: AVG 0.119522 MAX 0.174562 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5651.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5651.91 PRESSURE: 2169000 -173.373 87.5139 97.6061 87.5135 -304.813 -4.42269 97.6059 -4.4237 -81.1867 GPRESSURE: 2169000 -134.181 111.935 10.2495 105.672 -270.07 25.8414 115.453 19.6178 -54.8223 PRESSAVG: 2169000 -17.1385 20.5417 12.3936 20.5417 12.4435 5.03128 12.3937 5.0313 21.2153 GPRESSAVG: 2169000 -17.125 20.6764 12.3248 20.2396 12.4334 5.01272 12.6506 4.9433 21.1152 TIMING: 2169000 CPU: 5650.2, 0.0025788/step Wall: 5650.2, 0.0025788/step, 5.60961 hours remaining, 204.824219 MB of memory in use. ENERGY: 2169000 666.8307 1908.1989 1809.6095 106.9693 -212463.4874 17853.3156 0.0000 0.0000 34528.4876 -155590.0759 298.9158 -190118.5635 -155493.7791 299.9892 -186.4577 -153.0244 561627.3445 5.5068 5.4745 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2170000 WRITING COORDINATES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2170000 -158.181 -129.636 -25.0928 -129.636 -40.5703 -23.3602 -25.0942 -23.3599 16.2549 GPRESSURE: 2170000 -94.9472 -58.8338 85.4418 -182.969 -26.542 3.98672 -99.9274 18.6705 32.6412 PRESSAVG: 2170000 -14.9554 15.085 3.97864 15.085 2.12392 -5.24335 3.97865 -5.24333 13.2639 GPRESSAVG: 2170000 -14.9751 14.8537 4.12951 15.2706 1.93835 -5.4519 3.74804 -4.93977 13.4151 TIMING: 2170000 CPU: 5654.4, 0.00419963/step Wall: 5654.4, 0.00419963/step, 9.1342 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170000 622.5966 1897.8901 1823.5290 111.6306 -212725.9385 18002.3824 0.0000 0.0000 34273.3481 -155994.5616 296.7070 -190267.9097 -155899.6706 298.9698 -60.8322 -29.6160 562434.7416 0.1442 0.1261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2170000 WRITING VELOCITIES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2171000 -77.7076 -78.9669 41.9457 -78.9666 139.566 -5.53488 41.9459 -5.53549 -143.001 GPRESSURE: 2171000 19.7082 -36.338 60.2826 -85.2898 69.837 -118.54 18.159 18.0263 -76.7833 PRESSAVG: 2171000 -9.33085 -22.8397 9.57829 -22.8397 -18.5194 -3.73383 9.57827 -3.73383 37.627 GPRESSAVG: 2171000 -9.32624 -22.6976 9.65837 -23.0109 -18.025 -3.71688 9.67523 -3.64954 37.2356 TIMING: 2171000 CPU: 5657.04, 0.00263382/step Wall: 5657.04, 0.00263382/step, 5.72782 hours remaining, 204.949219 MB of memory in use. ENERGY: 2171000 653.5064 1861.0883 1820.4174 95.7752 -213241.3110 18155.3213 0.0000 0.0000 34580.5777 -156074.6247 299.3667 -190655.2024 -155982.9186 298.6022 -27.0475 4.2539 560886.1379 3.2589 3.2948 PRESSURE: 2172000 278.74 -83.7678 81.4642 -83.7697 37.245 51.9128 81.4641 51.9139 154.603 GPRESSURE: 2172000 217.33 -79.0751 90.5694 -67.8738 118.008 19.8132 113.614 60.877 234.052 PRESSAVG: 2172000 -9.38261 -23.4865 6.08017 -23.4865 -7.93872 -19.1179 6.08016 -19.118 17.129 GPRESSAVG: 2172000 -9.06649 -23.2036 5.58294 -23.2518 -8.25086 -19.1782 6.01469 -19.3501 17.0902 TIMING: 2172000 CPU: 5659.61, 0.00257024/step Wall: 5659.61, 0.00257024/step, 5.58885 hours remaining, 204.949219 MB of memory in use. ENERGY: 2172000 637.3187 1826.4325 1794.5755 112.5632 -213233.5759 18384.6890 0.0000 0.0000 34508.5110 -155969.4860 298.7428 -190477.9970 -155875.3200 299.0268 156.8624 189.7969 562057.9187 -0.0641 -0.0757 LDB: ============= START OF LOAD BALANCING ============== 5663.63 LDB: ============== END OF LOAD BALANCING =============== 5663.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5663.63 LDB: ============= START OF LOAD BALANCING ============== 5663.89 LDB: Largest compute 5785 load 0.025558 is 21.4% of average load 0.119528 LDB: Average compute 0.001359 is 1.1% of average load 0.119528 LDB: TIME 5663.89 LOAD: AVG 0.119528 MAX 0.172384 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.852 MB LDB: TIME 5663.89 LOAD: AVG 0.119528 MAX 0.172384 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.852 MB LDB: TIME 5663.89 LOAD: AVG 0.119528 MAX 0.172384 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.852 MB LDB: ============== END OF LOAD BALANCING =============== 5663.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5663.9 PRESSURE: 2173000 -417.057 -107.426 -54.89 -107.427 -104.668 112.25 -54.8906 112.251 105.063 GPRESSURE: 2173000 -291.495 -24.9864 -19.9883 -210.727 -123.385 41.3071 -98.5337 149.167 88.1539 PRESSAVG: 2173000 -10.3922 -25.0084 12.2941 -25.0083 12.5073 -25.0446 12.2941 -25.0446 5.38441 GPRESSAVG: 2173000 -10.3749 -25.4044 12.617 -24.9143 12.3849 -25.0717 12.0543 -25.076 5.23 TIMING: 2173000 CPU: 5662.19, 0.00258428/step Wall: 5662.19, 0.00258428/step, 5.61866 hours remaining, 206.234375 MB of memory in use. ENERGY: 2173000 620.3872 1861.9556 1827.5304 109.4391 -212978.4595 18111.5960 0.0000 0.0000 34522.1035 -155925.4478 298.8605 -190447.5513 -155828.2750 298.3754 -138.8872 -108.9087 563315.8095 2.4999 2.4133 PRESSURE: 2174000 -242.601 66.1923 21.3338 66.193 -315.059 18.2061 21.3335 18.2068 -113.44 GPRESSURE: 2174000 -221.431 59.5686 14.0613 74.6374 -257.812 37.5614 1.94443 -37.4247 -94.332 PRESSAVG: 2174000 3.87994 14.4582 15.878 14.4583 12.707 -9.8636 15.8779 -9.86357 -9.52312 GPRESSAVG: 2174000 3.35214 14.5486 15.5566 14.7384 12.9426 -9.80515 15.9578 -9.90759 -9.41409 TIMING: 2174000 CPU: 5664.76, 0.00256966/step Wall: 5664.76, 0.00256966/step, 5.58617 hours remaining, 206.234375 MB of memory in use. ENERGY: 2174000 668.7867 1845.6360 1844.3955 102.9934 -212516.6581 17857.2679 0.0000 0.0000 34496.6456 -155700.9331 298.6401 -190197.5787 -155607.2387 299.0219 -223.6997 -191.1916 562389.2918 2.3546 2.2935 PRESSURE: 2175000 198.009 17.2074 -54.172 17.207 103.746 -115.558 -54.1716 -115.558 135.383 GPRESSURE: 2175000 226.758 17.9392 -39.4845 48.1134 127.646 -129.275 -17.2108 -46.2626 184.138 PRESSAVG: 2175000 -7.36954 -2.96256 0.567275 -2.96252 13.3476 26.7745 0.567229 26.7745 -0.182197 GPRESSAVG: 2175000 -7.0499 -3.05476 0.807058 -3.13018 13.068 26.3343 0.661787 26.6846 -0.21657 TIMING: 2175000 CPU: 5667.33, 0.00257528/step Wall: 5667.33, 0.00257528/step, 5.59765 hours remaining, 206.246094 MB of memory in use. ENERGY: 2175000 629.5557 1886.4713 1820.2933 97.8424 -213121.2720 18331.2549 0.0000 0.0000 34642.2272 -155713.6272 299.9004 -190355.8544 -155615.7065 299.7982 145.7129 179.5137 562209.4722 1.9320 1.9338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2175000 WRITING COORDINATES TO RESTART FILE AT STEP 2175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2176000 90.6881 -29.6338 92.111 -29.6342 -71.2639 -25.0495 92.1116 -25.0503 -60.6499 GPRESSURE: 2176000 82.7456 -50.4331 77.2637 -16.7566 -48.5138 -41.4264 9.93759 19.1713 17.6572 PRESSAVG: 2176000 24.3703 11.0715 -18.4583 11.0715 -25.1867 9.1371 -18.4583 9.13712 15.451 GPRESSAVG: 2176000 24.1007 11.4367 -18.1983 11.0738 -25.0482 9.54346 -18.7311 8.8331 15.612 TIMING: 2176000 CPU: 5669.94, 0.00260731/step Wall: 5669.94, 0.00260731/step, 5.66655 hours remaining, 206.246094 MB of memory in use. ENERGY: 2176000 625.9481 1827.6214 1854.0630 100.7281 -212469.6753 17969.1478 0.0000 0.0000 34601.8644 -155490.3023 299.5510 -190092.1668 -155394.7091 299.5445 -13.7419 17.2964 561279.6433 4.8782 4.8882 LDB: ============= START OF LOAD BALANCING ============== 5673.96 LDB: ============== END OF LOAD BALANCING =============== 5673.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5673.97 LDB: ============= START OF LOAD BALANCING ============== 5674.23 LDB: Largest compute 5785 load 0.024279 is 20.3% of average load 0.119523 LDB: Average compute 0.001357 is 1.1% of average load 0.119523 LDB: TIME 5674.23 LOAD: AVG 0.119523 MAX 0.170189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.258 MB LDB: TIME 5674.23 LOAD: AVG 0.119523 MAX 0.170189 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: TIME 5674.23 LOAD: AVG 0.119523 MAX 0.170189 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.258 MB LDB: ============== END OF LOAD BALANCING =============== 5674.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5674.24 PRESSURE: 2177000 11.6598 -112.798 -257.097 -112.798 -438.899 -104.21 -257.098 -104.21 -239.08 GPRESSURE: 2177000 20.6141 -88.608 -265.768 -167.499 -399.958 -124.371 -252.473 -142.416 -194.078 PRESSAVG: 2177000 32.6184 1.47172 -20.7359 1.47174 -46.1096 34.961 -20.7359 34.961 6.57965 GPRESSAVG: 2177000 32.6769 1.40449 -21.0006 1.65977 -46.0113 34.3253 -20.5901 35.4978 6.53109 TIMING: 2177000 CPU: 5672.54, 0.0026019/step Wall: 5672.54, 0.0026019/step, 5.65407 hours remaining, 204.769531 MB of memory in use. ENERGY: 2177000 686.4171 1861.7981 1851.4671 101.8317 -212710.1861 17897.0616 0.0000 0.0000 34642.4623 -155669.1482 299.9025 -190311.6104 -155574.0032 299.5944 -222.1062 -191.1407 564346.5996 -2.3038 -2.2678 PRESSURE: 2178000 -202.259 -173.86 10.8559 -173.861 -121.968 -18.5068 10.8555 -18.5076 14.2513 GPRESSURE: 2178000 -180.329 -150.727 85.4971 -124.616 -62.7525 22.6474 30.775 -89.7713 24.2545 PRESSAVG: 2178000 -9.35403 5.69908 -16.2175 5.69905 -8.77307 30.2201 -16.2174 30.2201 29.2142 GPRESSAVG: 2178000 -9.58125 6.07287 -16.0163 5.33674 -8.73883 30.2955 -16.4406 30.0344 29.51 TIMING: 2178000 CPU: 5675.12, 0.00257993/step Wall: 5675.12, 0.00257993/step, 5.60561 hours remaining, 204.769531 MB of memory in use. ENERGY: 2178000 650.0659 1870.5123 1841.3795 100.4088 -213036.2595 18088.4380 0.0000 0.0000 34741.2511 -155744.2039 300.7577 -190485.4550 -155652.8125 299.1691 -103.3254 -72.9422 562672.4468 3.6957 3.7300 PRESSURE: 2179000 153.436 15.346 76.824 15.3465 48.1676 56.5697 76.8236 56.5719 -56.4572 GPRESSURE: 2179000 228.915 136.305 45.7087 28.5828 49.5735 74.3445 108.545 115.683 -25.5716 PRESSAVG: 2179000 -8.38992 -26.0113 15.3648 -26.0113 11.2985 16.1561 15.3649 16.1562 -3.03323 GPRESSAVG: 2179000 -8.13428 -26.9258 15.3634 -26.1368 11.2565 16.5542 15.1011 16.2681 -3.41988 TIMING: 2179000 CPU: 5677.69, 0.00257038/step Wall: 5677.69, 0.00257038/step, 5.58416 hours remaining, 204.769531 MB of memory in use. ENERGY: 2179000 619.9430 1886.8111 1862.5555 96.2164 -213370.9588 18344.9264 0.0000 0.0000 34569.9621 -155990.5444 299.2748 -190560.5065 -155890.9358 299.1727 48.3822 84.3056 560511.3838 -0.0415 -0.0992 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2180000 WRITING COORDINATES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2180000 -68.5682 -92.1947 -50.0183 -92.1949 -168.79 -199.982 -50.0179 -199.981 -244.868 GPRESSURE: 2180000 -1.33826 -108.239 5.66473 -116.496 -99.3402 -107.389 -84.7069 -198.15 -299.236 PRESSAVG: 2180000 -14.2341 2.87098 -7.44841 2.87098 3.03519 15.2232 -7.44841 15.2232 6.52873 GPRESSAVG: 2180000 -14.306 3.03345 -7.47054 3.30716 2.93552 14.6488 -7.12562 14.9782 6.45206 TIMING: 2180000 CPU: 5680.29, 0.00259189/step Wall: 5680.29, 0.00259189/step, 5.63016 hours remaining, 205.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180000 684.1171 1844.8560 1852.7786 111.9133 -212752.3325 17976.4948 0.0000 0.0000 34342.1512 -155940.0214 297.3026 -190282.1726 -155847.3207 298.5014 -160.7421 -133.3050 562186.7528 -1.5567 -1.6395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2180000 WRITING VELOCITIES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5684.32 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5684.32 LDB: =============== DONE WITH MIGRATION ================ 5684.32 LDB: ============= START OF LOAD BALANCING ============== 5684.58 LDB: Largest compute 5785 load 0.024446 is 20.5% of average load 0.119434 LDB: Average compute 0.001358 is 1.1% of average load 0.119434 LDB: TIME 5684.58 LOAD: AVG 0.119434 MAX 0.172389 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 5684.58 LOAD: AVG 0.119434 MAX 0.172389 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.848 MB LDB: TIME 5684.58 LOAD: AVG 0.119434 MAX 0.172389 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5684.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5684.59 PRESSURE: 2181000 -242.996 161.778 -104.271 161.778 -408.575 -144.933 -104.271 -144.934 166.463 GPRESSURE: 2181000 -215.553 180.996 -112.13 181.62 -347.848 -84.3808 -137.887 -241.619 169.669 PRESSAVG: 2181000 -3.19691 7.72566 29.0113 7.72569 2.60226 11.9819 29.0113 11.9819 6.29184 GPRESSAVG: 2181000 -3.32311 8.01199 29.0557 7.35625 2.47582 12.2142 28.8466 11.8154 6.4604 TIMING: 2181000 CPU: 5682.89, 0.00259969/step Wall: 5682.89, 0.00259969/step, 5.64638 hours remaining, 204.257812 MB of memory in use. ENERGY: 2181000 639.6985 1811.8678 1840.5534 106.1840 -213110.3844 17959.0240 0.0000 0.0000 34474.2248 -156278.8319 298.4460 -190753.0567 -156185.4841 298.0154 -161.7026 -131.2439 562754.9910 1.8991 1.8710 PRESSURE: 2182000 278.504 80.957 -59.4944 80.9565 -67.9888 -105.637 -59.494 -105.636 -129.866 GPRESSURE: 2182000 228.648 89.6658 73.9919 -12.758 7.66279 -115.826 -11.8172 -94.5632 -55.1869 PRESSAVG: 2182000 -7.01038 4.71327 -42.2903 4.71328 -21.862 15.1564 -42.2903 15.1564 27.019 GPRESSAVG: 2182000 -6.74833 4.71827 -42.6433 4.87447 -21.9895 15.1267 -41.6004 15.1734 26.9143 TIMING: 2182000 CPU: 5685.46, 0.00257454/step Wall: 5685.46, 0.00257454/step, 5.59104 hours remaining, 204.257812 MB of memory in use. ENERGY: 2182000 626.2811 1850.2011 1835.2815 110.5093 -213283.5224 18318.0114 0.0000 0.0000 34305.9263 -156237.3117 296.9890 -190543.2380 -156144.5046 297.7412 26.8831 60.3747 562108.0147 -0.6178 -0.6079 PRESSURE: 2183000 327.785 -28.9014 92.3955 -28.9016 68.1662 -17.4192 92.3949 -17.4191 158.355 GPRESSURE: 2183000 353.627 37.126 57.5869 -1.63608 132.644 21.4647 58.5105 -56.3485 180.284 PRESSAVG: 2183000 11.6687 -10.8653 -12.2767 -10.8653 -2.0943 8.86776 -12.2767 8.86773 -14.2442 GPRESSAVG: 2183000 11.3376 -10.7198 -12.5508 -10.7922 -2.0701 8.96083 -12.5216 8.59058 -13.8774 TIMING: 2183000 CPU: 5688.03, 0.00256748/step Wall: 5688.03, 0.00256748/step, 5.575 hours remaining, 204.257812 MB of memory in use. ENERGY: 2183000 624.2685 1911.4279 1818.0352 101.9150 -212898.8750 18338.0043 0.0000 0.0000 34594.2524 -155510.9717 299.4851 -190105.2241 -155418.3064 298.4983 184.7688 222.1849 561346.8982 -1.5566 -1.5366 PRESSURE: 2184000 -140.611 42.1286 174.893 42.1277 -120.688 84.1377 174.893 84.1367 -128.187 GPRESSURE: 2184000 -62.125 4.54947 188.801 102.814 -76.7631 147.471 176.084 30.9698 -155.566 PRESSAVG: 2184000 -19.2002 9.93564 -0.343945 9.93565 -6.60938 -1.05803 -0.343959 -1.05802 37.7204 GPRESSAVG: 2184000 -18.8461 10.5003 0.0906397 9.6039 -6.9752 -1.31547 -0.618003 -0.935952 37.7507 TIMING: 2184000 CPU: 5690.59, 0.00256297/step Wall: 5690.59, 0.00256297/step, 5.56449 hours remaining, 204.257812 MB of memory in use. ENERGY: 2184000 636.6495 1908.2894 1826.6186 118.4215 -212841.3433 18069.9933 0.0000 0.0000 34722.8965 -155558.4745 300.5988 -190281.3710 -155463.6028 299.2543 -129.8288 -98.1514 562373.7330 3.9703 3.9765 LDB: ============= START OF LOAD BALANCING ============== 5694.61 LDB: ============== END OF LOAD BALANCING =============== 5694.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5694.61 LDB: ============= START OF LOAD BALANCING ============== 5694.87 LDB: Largest compute 5785 load 0.024120 is 20.2% of average load 0.119505 LDB: Average compute 0.001361 is 1.1% of average load 0.119505 LDB: TIME 5694.88 LOAD: AVG 0.119505 MAX 0.169291 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 5694.88 LOAD: AVG 0.119505 MAX 0.169291 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.973 MB LDB: TIME 5694.88 LOAD: AVG 0.119505 MAX 0.169291 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.973 MB LDB: ============== END OF LOAD BALANCING =============== 5694.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5694.88 PRESSURE: 2185000 230.448 -54.1198 -70.5529 -54.1205 61.5631 -2.87305 -70.5529 -2.87517 87.5645 GPRESSURE: 2185000 265.145 -29.1643 -31.4001 -59.1539 95.8086 -27.9004 -68.6726 36.8023 109.008 PRESSAVG: 2185000 26.4388 11.2977 21.085 11.2976 -26.7577 -35.528 21.085 -35.528 -0.239288 GPRESSAVG: 2185000 26.4868 10.5129 20.8248 11.4349 -26.6513 -35.5992 20.8203 -35.2204 -0.382321 TIMING: 2185000 CPU: 5693.18, 0.00259263/step Wall: 5693.18, 0.00259263/step, 5.62816 hours remaining, 206.500000 MB of memory in use. ENERGY: 2185000 651.4451 1928.3036 1820.7905 102.3950 -212966.9959 18240.1392 0.0000 0.0000 34603.2599 -155620.6626 299.5631 -190223.9225 -155525.6216 299.3365 126.5253 156.6538 562460.7324 -0.1861 -0.1823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2185000 WRITING COORDINATES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2186000 -49.8394 -82.0413 27.4674 -82.0424 234.826 48.1225 27.4682 48.1224 -64.0957 GPRESSURE: 2186000 59.6768 -16.7731 77.3498 -103.798 259.77 90.3204 20.894 103.089 -99.0745 PRESSAVG: 2186000 -6.59535 -26.732 3.50672 -26.732 -10.869 -0.172241 3.50671 -0.172297 18.5208 GPRESSAVG: 2186000 -6.80019 -26.7997 3.46029 -26.7519 -10.9153 0.266567 3.79546 -0.928351 18.6818 TIMING: 2186000 CPU: 5695.9, 0.00271385/step Wall: 5695.9, 0.00271385/step, 5.89055 hours remaining, 206.695312 MB of memory in use. ENERGY: 2186000 652.2592 1899.2239 1806.0308 106.0711 -213200.2793 18280.6147 0.0000 0.0000 34591.5544 -155864.5252 299.4617 -190456.0796 -155775.0133 299.1569 40.2969 73.4574 562383.6599 0.3522 0.3221 PRESSURE: 2187000 -26.0616 -6.87126 77.6984 -6.87175 -78.0916 -35.1658 77.6984 -35.1664 -162.152 GPRESSURE: 2187000 -29.4522 33.4418 109.553 29.8916 -43.8682 26.0738 104.655 -47.3073 -103.72 PRESSAVG: 2187000 4.09976 17.7533 -4.07804 17.7533 24.4293 15.5421 -4.07802 15.5421 -18.0408 GPRESSAVG: 2187000 3.98194 18.2381 -4.2261 17.7936 24.8415 15.4278 -4.45599 15.6454 -18.329 TIMING: 2187000 CPU: 5698.5, 0.00259922/step Wall: 5698.5, 0.00259922/step, 5.64104 hours remaining, 206.695312 MB of memory in use. ENERGY: 2187000 613.0766 1852.4082 1804.4938 111.1975 -212894.0977 17925.9356 0.0000 0.0000 34413.4625 -156173.5235 297.9200 -190586.9860 -156083.6844 298.6789 -88.7683 -59.0136 563308.5409 3.4961 3.4982 PRESSURE: 2188000 -283.586 185.358 -127.58 185.358 18.7591 21.3522 -127.58 21.3527 157.965 GPRESSURE: 2188000 -168.21 161.593 -173.697 155.085 2.54692 1.76585 -156.296 -9.5845 152.821 PRESSAVG: 2188000 -12.1317 9.12908 -15.9273 9.12914 0.452009 24.8108 -15.9273 24.8108 6.09521 GPRESSAVG: 2188000 -11.9957 8.99257 -15.9309 9.03506 0.348532 24.7187 -15.7588 24.8468 6.39187 TIMING: 2188000 CPU: 5701.07, 0.00257139/step Wall: 5701.07, 0.00257139/step, 5.57993 hours remaining, 206.695312 MB of memory in use. ENERGY: 2188000 659.6716 1864.5522 1822.4588 122.3365 -213042.9946 18295.4062 0.0000 0.0000 34647.2386 -155631.3306 299.9438 -190278.5692 -155538.5682 298.7823 -35.6207 -4.2808 563941.7905 -1.8615 -1.7518 LDB: ============= START OF LOAD BALANCING ============== 5705.09 LDB: ============== END OF LOAD BALANCING =============== 5705.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5705.09 LDB: ============= START OF LOAD BALANCING ============== 5705.35 LDB: Largest compute 5785 load 0.024798 is 20.7% of average load 0.119515 LDB: Average compute 0.001363 is 1.1% of average load 0.119515 LDB: TIME 5705.35 LOAD: AVG 0.119515 MAX 0.169482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.531 MB LDB: TIME 5705.35 LOAD: AVG 0.119515 MAX 0.169482 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.609 MB LDB: TIME 5705.35 LOAD: AVG 0.119515 MAX 0.169482 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.609 MB LDB: ============== END OF LOAD BALANCING =============== 5705.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5705.36 PRESSURE: 2189000 106.567 92.5271 32.9729 92.5273 -199.749 67.4933 32.9733 67.4935 34.6474 GPRESSURE: 2189000 141.718 83.9726 -17.017 54.864 -85.9435 59.6673 34.695 29.1299 -4.77839 PRESSAVG: 2189000 -4.83927 -26.8967 0.0960739 -26.8968 -12.0894 -15.8435 0.0961069 -15.8435 23.84 GPRESSAVG: 2189000 -4.90677 -26.8358 0.0928716 -26.975 -12.0886 -15.8819 -0.397827 -15.7114 23.5795 TIMING: 2189000 CPU: 5703.66, 0.00259117/step Wall: 5703.66, 0.00259117/step, 5.62213 hours remaining, 205.085938 MB of memory in use. ENERGY: 2189000 641.5156 1905.8062 1814.7345 105.9712 -212905.4260 18131.8438 0.0000 0.0000 34393.2949 -155912.2598 297.7454 -190305.5547 -155816.5748 298.7843 -19.5117 16.9986 561985.0061 2.3038 2.1947 WRITING VELOCITIES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2190000 161.612 -184.802 5.95922 -184.801 174.237 -113.822 5.95905 -113.822 75.6765 GPRESSURE: 2190000 148.918 -199.513 -1.41136 -135.234 202.977 -99.5157 -39.6553 -152.118 155.026 PRESSAVG: 2190000 17.618 -5.21898 4.82282 -5.21897 12.8299 22.9983 4.82282 22.9982 -30.5564 GPRESSAVG: 2190000 17.5142 -5.27229 4.53651 -5.06766 12.9387 23.0116 5.39635 22.7938 -30.5002 TIMING: 2190000 CPU: 5706.24, 0.00257889/step Wall: 5706.24, 0.00257889/step, 5.59476 hours remaining, 205.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190000 610.4991 1894.3531 1852.4628 112.4784 -213594.0154 18527.7731 0.0000 0.0000 34643.2418 -155953.2071 299.9092 -190596.4488 -155853.5274 298.4414 137.1750 168.9738 561065.1656 -0.0362 -0.0158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2190000 WRITING COORDINATES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2191000 -45.8933 -5.09527 -71.9871 -5.09471 13.4842 133.311 -71.9875 133.312 11.875 GPRESSURE: 2191000 -28.1373 -92.2081 -74.2498 -4.58105 87.0845 38.1454 -110.992 47.8154 15.4878 PRESSAVG: 2191000 22.8826 -19.2237 -0.452466 -19.2237 -1.55075 5.89198 -0.452513 5.89202 -26.753 GPRESSAVG: 2191000 22.8935 -19.362 -0.302001 -19.5176 -1.58829 6.22184 -0.876126 5.86409 -26.5688 TIMING: 2191000 CPU: 5708.84, 0.00260451/step Wall: 5708.84, 0.00260451/step, 5.64962 hours remaining, 205.289062 MB of memory in use. ENERGY: 2191000 631.0012 1863.0307 1841.9239 104.9481 -212684.2371 18118.2008 0.0000 0.0000 34315.9768 -155809.1556 297.0760 -190125.1324 -155716.6072 298.5051 -6.8447 24.8117 561914.1470 -1.8071 -1.7545 PRESSURE: 2192000 57.8038 52.1543 213.829 52.1541 -71.6092 -61.9534 213.829 -61.9534 26.7008 GPRESSURE: 2192000 51.7332 37.8053 111.157 -26.8627 32.3838 -61.9238 253.556 -55.0841 34.5492 PRESSAVG: 2192000 -29.5618 -11.4312 7.44997 -11.4312 1.16547 5.80521 7.44997 5.80519 31.1468 GPRESSAVG: 2192000 -29.4212 -11.1274 7.47426 -11.5751 1.15912 5.32533 7.58699 6.25758 30.8965 TIMING: 2192000 CPU: 5711.43, 0.00259044/step Wall: 5711.43, 0.00259044/step, 5.61837 hours remaining, 205.289062 MB of memory in use. ENERGY: 2192000 646.0806 1888.8697 1836.6071 105.0016 -212662.8463 18019.3055 0.0000 0.0000 34686.5672 -155480.4148 300.2843 -190166.9820 -155379.4296 299.9971 4.2985 39.5554 561051.3407 0.9168 0.8781 LDB: ============= START OF LOAD BALANCING ============== 5715.46 LDB: ============== END OF LOAD BALANCING =============== 5715.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5715.46 LDB: ============= START OF LOAD BALANCING ============== 5715.72 LDB: Largest compute 5785 load 0.027014 is 22.6% of average load 0.119493 LDB: Average compute 0.001365 is 1.1% of average load 0.119493 LDB: TIME 5715.73 LOAD: AVG 0.119493 MAX 0.169345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.742 MB LDB: TIME 5715.73 LOAD: AVG 0.119493 MAX 0.169345 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: TIME 5715.73 LOAD: AVG 0.119493 MAX 0.169345 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: ============== END OF LOAD BALANCING =============== 5715.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5715.74 PRESSURE: 2193000 85.9665 -53.6442 -149.42 -53.6443 32.6042 -74.8368 -149.42 -74.8397 10.698 GPRESSURE: 2193000 46.4842 20.083 -133.609 -66.9984 134.419 -116.924 -105.17 -88.8019 47.5196 PRESSAVG: 2193000 -34.5092 -21.952 -13.7741 -21.952 11.4522 -21.1344 -13.7742 -21.1344 32.123 GPRESSAVG: 2193000 -34.2794 -22.4151 -13.735 -21.6098 11.4727 -20.5292 -13.8159 -21.8411 32.1629 TIMING: 2193000 CPU: 5714.04, 0.00260727/step Wall: 5714.04, 0.00260727/step, 5.65416 hours remaining, 206.437500 MB of memory in use. ENERGY: 2193000 640.9004 1834.0695 1812.7920 94.9468 -212665.9621 18189.0982 0.0000 0.0000 34428.9985 -155665.1566 298.0545 -190094.1551 -155571.3710 299.1955 43.0895 76.1409 561607.3035 3.0220 3.1187 PRESSURE: 2194000 51.0085 92.2469 11.631 92.2474 64.3329 -161.465 11.6309 -161.465 -17.6542 GPRESSURE: 2194000 135.43 151.073 -31.6229 -17.8796 95.1318 -166.208 32.72 -229.504 -37.7078 PRESSAVG: 2194000 -23.522 13.9928 6.79177 13.9928 31.5772 27.1055 6.79178 27.1055 -6.60388 GPRESSAVG: 2194000 -23.4412 14.1398 6.97731 13.7937 31.682 26.8456 6.69471 27.4069 -6.6891 TIMING: 2194000 CPU: 5716.62, 0.00258241/step Wall: 5716.62, 0.00258241/step, 5.59953 hours remaining, 206.640625 MB of memory in use. ENERGY: 2194000 667.1602 1871.9157 1821.6205 107.2705 -212841.8052 18243.1160 0.0000 0.0000 34543.6323 -155587.0898 299.0469 -190130.7222 -155494.9280 299.6486 32.5624 64.2847 561123.1575 0.4838 0.5173 PRESSURE: 2195000 -14.5587 -32.9921 102.44 -32.9913 -37.5035 -8.25609 102.442 -8.25614 224.085 GPRESSURE: 2195000 27.3605 -60.5719 127.631 -69.6045 19.215 -22.0082 118.643 -43.1153 232.363 PRESSAVG: 2195000 5.92713 4.76196 -9.17926 4.76196 -14.3984 10.1101 -9.17927 10.11 11.5292 GPRESSAVG: 2195000 6.01595 4.69143 -9.42277 4.36474 -14.3775 10.0717 -8.54184 10.1339 11.3205 TIMING: 2195000 CPU: 5719.22, 0.00259938/step Wall: 5719.22, 0.00259938/step, 5.63561 hours remaining, 206.843750 MB of memory in use. ENERGY: 2195000 656.4325 1861.9019 1813.0542 110.0703 -213041.7991 18222.8043 0.0000 0.0000 34489.9170 -155887.6188 298.5819 -190377.5358 -155789.4223 298.6231 57.3409 92.9795 562478.2731 1.0193 0.9863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2195000 WRITING COORDINATES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2196000 -279.901 40.5218 88.7582 40.5229 2.73426 213.466 88.7593 213.466 -51.1593 GPRESSURE: 2196000 -233.266 -16.5469 57.8894 27.7492 6.27021 292.425 140.427 146.235 -3.80508 PRESSAVG: 2196000 -0.0440152 -19.8687 13.5573 -19.8687 14.5409 -5.02676 13.5573 -5.02677 -30.0846 GPRESSAVG: 2196000 -0.212126 -20.3541 14.0398 -19.5358 14.5177 -5.07555 12.8263 -4.52143 -30.0563 TIMING: 2196000 CPU: 5721.83, 0.0026106/step Wall: 5721.83, 0.0026106/step, 5.6592 hours remaining, 206.968750 MB of memory in use. ENERGY: 2196000 636.5739 1867.8157 1830.5015 100.4715 -212830.9350 17967.9474 0.0000 0.0000 34469.0080 -155958.6171 298.4009 -190427.6251 -155862.6299 298.4024 -109.4421 -76.9336 561874.3894 -5.1959 -5.2503 LDB: ============= START OF LOAD BALANCING ============== 5725.86 LDB: ============== END OF LOAD BALANCING =============== 5725.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5725.86 LDB: ============= START OF LOAD BALANCING ============== 5726.12 LDB: Largest compute 5785 load 0.024521 is 20.5% of average load 0.119488 LDB: Average compute 0.001356 is 1.1% of average load 0.119488 LDB: TIME 5726.12 LOAD: AVG 0.119488 MAX 0.173617 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.957 MB LDB: TIME 5726.12 LOAD: AVG 0.119488 MAX 0.173617 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.16 MB LDB: TIME 5726.13 LOAD: AVG 0.119488 MAX 0.173617 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5726.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5726.13 PRESSURE: 2197000 -9.28849 65.1309 -52.5396 65.1301 -192.417 -48.2381 -52.5383 -48.238 -280.071 GPRESSURE: 2197000 -4.02818 12.5762 13.3588 61.156 -169.7 -93.4503 -69.9509 23.8138 -205.668 PRESSAVG: 2197000 -14.3484 -20.7815 12.7244 -20.7814 51.6516 -3.3102 12.7245 -3.31021 -35.6426 GPRESSAVG: 2197000 -14.44 -20.2161 12.1788 -21.0167 51.797 -3.5579 12.3386 -3.88216 -35.6698 TIMING: 2197000 CPU: 5724.43, 0.00259756/step Wall: 5724.43, 0.00259756/step, 5.63022 hours remaining, 204.511719 MB of memory in use. ENERGY: 2197000 652.7062 1874.1434 1834.2427 109.5767 -212978.5556 18052.5214 0.0000 0.0000 34645.5332 -155809.8320 299.9290 -190455.3652 -155729.1224 298.5587 -160.5924 -126.4654 563452.3133 0.5535 0.5624 PRESSURE: 2198000 151.94 -44.676 1.78856 -44.6761 242.135 80.3382 1.78833 80.3386 60.9723 GPRESSURE: 2198000 167.247 -18.1732 -23.6537 -134.436 289.339 -8.22037 4.96977 110.129 102.811 PRESSAVG: 2198000 8.89962 19.0675 -6.2163 19.0675 1.29405 1.9688 -6.21632 1.96884 -13.5186 GPRESSAVG: 2198000 8.71389 18.7931 -6.55442 19.1504 1.29155 1.69972 -5.37394 2.16221 -13.3995 TIMING: 2198000 CPU: 5727.01, 0.00257704/step Wall: 5727.01, 0.00257704/step, 5.58501 hours remaining, 204.578125 MB of memory in use. ENERGY: 2198000 623.9924 1905.3767 1832.2772 101.8868 -213332.7268 18451.2008 0.0000 0.0000 34524.7702 -155893.2227 298.8836 -190417.9930 -155793.1709 298.8521 151.6823 186.4658 561734.5989 -1.1083 -1.1314 PRESSURE: 2199000 -115.732 -131.019 10.5652 -131.018 -57.7592 41.0397 10.5651 41.0399 -65.5531 GPRESSURE: 2199000 -104.994 -72.7401 37.998 -92.2525 -50.1011 25.9504 10.1146 33.8773 11.0046 PRESSAVG: 2199000 -44.9534 10.4239 -4.1782 10.4239 10.1967 -42.0896 -4.17818 -42.0896 18.1845 GPRESSAVG: 2199000 -44.8473 10.7464 -3.64042 10.0096 10.067 -41.7412 -4.82952 -42.2477 18.1109 TIMING: 2199000 CPU: 5729.59, 0.00258078/step Wall: 5729.59, 0.00258078/step, 5.5924 hours remaining, 204.578125 MB of memory in use. ENERGY: 2199000 646.5545 1885.3271 1850.4755 106.9171 -212687.3822 17961.9191 0.0000 0.0000 34328.6677 -155907.5212 297.1859 -190236.1889 -155810.4923 299.0346 -79.6814 -48.0302 563564.7907 -5.5241 -5.5564 PRESSURE: 2200000 90.7564 -10.0117 19.4521 -10.0105 139.417 -73.7442 19.452 -73.7456 124.436 GPRESSURE: 2200000 125.481 0.220834 -20.1569 -68.3802 152.393 -36.3711 19.1268 -80.7092 162.508 PRESSAVG: 2200000 5.22115 44.1459 37.331 44.1459 -16.9983 4.58267 37.3311 4.58267 20.9746 GPRESSAVG: 2200000 4.94104 44.0594 37.2179 44.1988 -17.0987 4.66981 37.5118 4.75535 21.1553 TIMING: 2200000 CPU: 5732.17, 0.00257989/step Wall: 5732.17, 0.00257989/step, 5.58975 hours remaining, 204.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200000 633.9894 1916.1372 1833.6037 102.7290 -213289.4430 18485.6288 0.0000 0.0000 34497.9427 -155819.4123 298.6513 -190317.3550 -155730.9934 299.0973 118.2032 146.7941 562304.8808 3.0658 2.9992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2200000 WRITING COORDINATES TO RESTART FILE AT STEP 2200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5736.25 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5736.25 LDB: =============== DONE WITH MIGRATION ================ 5736.25 LDB: ============= START OF LOAD BALANCING ============== 5736.51 LDB: Largest compute 5785 load 0.024906 is 20.9% of average load 0.119434 LDB: Average compute 0.001354 is 1.1% of average load 0.119434 LDB: TIME 5736.51 LOAD: AVG 0.119434 MAX 0.170329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 5736.51 LOAD: AVG 0.119434 MAX 0.170329 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: TIME 5736.51 LOAD: AVG 0.119434 MAX 0.170329 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5736.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5736.52 PRESSURE: 2201000 -207.669 -3.55485 -80.4677 -3.55396 -60.7231 25.3834 -80.4668 25.3838 -271.622 GPRESSURE: 2201000 -205.732 -39.7887 -30.7536 2.49029 -24.3767 -88.9627 -87.4666 142.068 -209.568 PRESSAVG: 2201000 -9.48328 -19.9064 15.5135 -19.9064 29.7794 -24.9768 15.5135 -24.9768 -3.62046 GPRESSAVG: 2201000 -9.48883 -19.778 15.8652 -19.8872 30.0807 -25.1665 15.5159 -25.125 -3.74118 TIMING: 2201000 CPU: 5734.81, 0.00264364/step Wall: 5734.81, 0.00264364/step, 5.72715 hours remaining, 206.621094 MB of memory in use. ENERGY: 2201000 612.7538 1858.6290 1835.6128 116.2042 -212659.7050 17926.4112 0.0000 0.0000 34242.6376 -156067.4563 296.4411 -190310.0939 -155970.6896 298.2383 -180.0046 -146.5589 561587.1466 5.5586 5.6169 PRESSURE: 2202000 20.255 31.1761 -76.8381 31.1758 284.679 161.179 -76.839 161.179 -116.463 GPRESSURE: 2202000 78.7241 98.1087 -67.3762 -7.16525 309.808 96.0709 -11.0613 133.099 -93.2266 PRESSAVG: 2202000 39.3517 -3.26028 2.24395 -3.26019 1.74353 -20.7185 2.24391 -20.7185 -27.2432 GPRESSAVG: 2202000 39.6889 -3.04157 2.00208 -3.05174 1.76552 -20.7311 2.72016 -20.9351 -27.3425 TIMING: 2202000 CPU: 5737.4, 0.0025857/step Wall: 5737.4, 0.0025857/step, 5.60092 hours remaining, 206.882812 MB of memory in use. ENERGY: 2202000 637.1930 1881.6933 1843.1482 98.8461 -213512.9925 18344.0899 0.0000 0.0000 34545.4414 -156162.5807 299.0625 -190708.0221 -156072.2143 297.7899 62.8238 98.4352 562324.7999 4.6173 4.7040 PRESSURE: 2203000 -28.5827 -3.22106 82.2347 -3.22139 -215.129 209.646 82.2363 209.646 135.904 GPRESSURE: 2203000 -9.44805 -20.4548 23.6367 -48.5196 -167.052 244.644 204.008 228.053 168.695 PRESSAVG: 2203000 7.19816 -16.7513 12.5761 -16.7513 -15.3383 -19.2718 12.5761 -19.2718 -0.92498 GPRESSAVG: 2203000 7.18547 -17.2405 12.1922 -16.7394 -15.5227 -19.0513 12.5893 -18.8643 -0.879695 TIMING: 2203000 CPU: 5739.97, 0.00257474/step Wall: 5739.97, 0.00257474/step, 5.57646 hours remaining, 206.960938 MB of memory in use. ENERGY: 2203000 658.4774 1849.4209 1852.0716 115.6431 -213287.1949 18288.5067 0.0000 0.0000 34577.8168 -155945.2585 299.3428 -190523.0753 -155845.0277 298.4614 -35.9358 -2.6018 562901.8769 -3.0217 -3.0723 PRESSURE: 2204000 -105.819 211.422 54.0975 211.421 203.974 -147.424 54.0976 -147.422 171.73 GPRESSURE: 2204000 -59.2943 203.489 83.5569 172.019 225.422 -146.602 -30.6037 -91.1096 184.27 PRESSAVG: 2204000 -35.9286 19.2977 12.3331 19.2977 -4.08212 -17.3008 12.3331 -17.3008 38.1497 GPRESSAVG: 2204000 -35.8461 19.6977 12.4747 19.2503 -4.40891 -17.7513 12.1736 -17.6876 37.9354 TIMING: 2204000 CPU: 5742.55, 0.00257627/step Wall: 5742.55, 0.00257627/step, 5.57906 hours remaining, 206.960938 MB of memory in use. ENERGY: 2204000 650.2145 1902.1266 1839.9340 106.8408 -213028.8773 18279.7347 0.0000 0.0000 34378.1821 -155871.8446 297.6146 -190250.0267 -155770.2274 299.3906 89.9618 116.7992 560193.3442 -0.6203 -0.7732 LDB: ============= START OF LOAD BALANCING ============== 5746.57 LDB: ============== END OF LOAD BALANCING =============== 5746.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5746.57 LDB: ============= START OF LOAD BALANCING ============== 5746.83 LDB: Largest compute 5785 load 0.025117 is 21.0% of average load 0.119429 LDB: Average compute 0.001360 is 1.1% of average load 0.119429 LDB: TIME 5746.83 LOAD: AVG 0.119429 MAX 0.170249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.941 MB LDB: TIME 5746.83 LOAD: AVG 0.119429 MAX 0.170249 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.148 MB LDB: TIME 5746.83 LOAD: AVG 0.119429 MAX 0.170249 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.148 MB LDB: ============== END OF LOAD BALANCING =============== 5746.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5746.84 PRESSURE: 2205000 -157.022 -101.389 1.14749 -101.389 -44.8671 131.53 1.14789 131.529 24.3324 GPRESSURE: 2205000 -90.725 -66.9786 -11.6849 -111.049 -10.453 169.122 -118.823 106.558 27.5759 PRESSAVG: 2205000 3.06403 -29.6178 23.2296 -29.6178 4.93235 18.7981 23.2296 18.7981 7.4769 GPRESSAVG: 2205000 2.67882 -29.7155 23.271 -29.5919 4.88823 18.8873 22.7316 18.869 7.83665 TIMING: 2205000 CPU: 5745.14, 0.00258847/step Wall: 5745.14, 0.00258847/step, 5.60476 hours remaining, 205.226562 MB of memory in use. ENERGY: 2205000 628.4168 1938.2908 1834.4527 114.4655 -212844.2595 17959.3188 0.0000 0.0000 34675.5845 -155693.7305 300.1892 -190369.3150 -155598.3281 298.9542 -59.1857 -24.5340 560880.6905 5.1578 5.1346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2205000 WRITING VELOCITIES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2205000 WRITING COORDINATES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2206000 -97.637 -67.5861 -46.3948 -67.5865 -97.8689 109.159 -46.396 109.159 -43.5446 GPRESSURE: 2206000 -96.9112 -108.493 -4.74141 -52.8176 9.10455 101.176 -47.1077 181.552 -59.2064 PRESSAVG: 2206000 -28.307 -1.62237 20.292 -1.6224 -2.32791 5.29085 20.292 5.29084 24.3773 GPRESSAVG: 2206000 -28.2238 -1.88786 20.5027 -1.95539 -2.42057 5.42697 20.9057 5.27643 24.2161 TIMING: 2206000 CPU: 5747.75, 0.0026148/step Wall: 5747.75, 0.0026148/step, 5.66105 hours remaining, 205.429688 MB of memory in use. ENERGY: 2206000 643.9235 1873.6761 1849.6890 103.7188 -212689.0485 18087.4221 0.0000 0.0000 34690.6707 -155439.9483 300.3198 -190130.6189 -155349.8125 300.3694 -79.6835 -49.0043 563409.5251 -2.0859 -2.1428 PRESSURE: 2207000 -45.1262 -4.19678 92.2629 -4.19553 -320.407 -86.6756 92.2629 -86.6753 -64.6617 GPRESSURE: 2207000 -79.6483 -60.4983 153.617 -45.4277 -257.23 -137.924 85.8879 -15.1435 8.16655 PRESSAVG: 2207000 -33.7301 -0.85847 16.2781 -0.858467 35.67 -31.1359 16.2781 -31.1359 19.2844 GPRESSAVG: 2207000 -33.7143 -1.02141 15.9833 -0.725232 35.7494 -31.5498 16.1374 -30.948 19.4413 TIMING: 2207000 CPU: 5750.33, 0.00257953/step Wall: 5750.33, 0.00257953/step, 5.58396 hours remaining, 205.429688 MB of memory in use. ENERGY: 2207000 624.2409 1906.9822 1815.2306 103.4762 -212483.3635 17771.6057 0.0000 0.0000 34520.6644 -155741.1635 298.8480 -190261.8279 -155652.4215 300.0670 -143.3981 -109.5705 561299.4471 7.0748 7.1588 PRESSURE: 2208000 -188.506 -43.9312 -108.388 -43.9309 210.962 37.7593 -108.388 37.7585 14.9898 GPRESSURE: 2208000 -167.337 -76.3449 -31.8498 -66.2274 257.519 -13.9667 -127.503 -80.495 45.0304 PRESSAVG: 2208000 -3.00977 30.8834 -14.7579 30.8834 -1.9377 23.9063 -14.7579 23.9063 17.2503 GPRESSAVG: 2208000 -2.77691 30.5833 -14.3548 31.4735 -1.81985 24.1212 -14.7084 23.8429 16.9481 TIMING: 2208000 CPU: 5752.92, 0.00259247/step Wall: 5752.92, 0.00259247/step, 5.61126 hours remaining, 205.429688 MB of memory in use. ENERGY: 2208000 655.6435 1884.8309 1813.0252 104.7065 -212565.6306 18105.5968 0.0000 0.0000 34486.5113 -155515.3161 298.5524 -190001.8274 -155416.9174 299.2583 12.4820 45.0709 562929.3509 4.1010 4.1171 LDB: ============= START OF LOAD BALANCING ============== 5756.95 LDB: ============== END OF LOAD BALANCING =============== 5756.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5756.96 LDB: ============= START OF LOAD BALANCING ============== 5757.22 LDB: Largest compute 5785 load 0.024679 is 20.7% of average load 0.119507 LDB: Average compute 0.001364 is 1.1% of average load 0.119507 LDB: TIME 5757.22 LOAD: AVG 0.119507 MAX 0.170619 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 5757.22 LOAD: AVG 0.119507 MAX 0.170619 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 5757.22 LOAD: AVG 0.119507 MAX 0.170619 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: ============== END OF LOAD BALANCING =============== 5757.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5757.23 PRESSURE: 2209000 -350.312 33.8631 -261.151 33.8628 20.6048 -114.721 -261.151 -114.722 92.0805 GPRESSURE: 2209000 -275.982 27.74 -215.952 -9.4806 42.9323 -126.245 -262.643 -46.5271 109.903 PRESSAVG: 2209000 -16.9497 32.9305 2.91236 32.9305 1.64392 17.4621 2.91234 17.4621 7.89444 GPRESSAVG: 2209000 -17.0166 33.4497 2.72005 32.5517 1.82635 17.3824 3.07979 17.4775 8.26655 TIMING: 2209000 CPU: 5755.53, 0.00260247/step Wall: 5755.53, 0.00260247/step, 5.63218 hours remaining, 206.179688 MB of memory in use. ENERGY: 2209000 641.7999 1849.6392 1832.0291 106.2684 -212983.3314 18198.5053 0.0000 0.0000 34503.0254 -155852.0641 298.6953 -190355.0895 -155760.6775 299.1687 -79.2090 -41.0489 561926.7749 -2.4704 -2.3079 PRESSURE: 2210000 200.396 35.6371 -112.11 35.6356 51.4655 17.1749 -112.11 17.1745 28.9888 GPRESSURE: 2210000 263.558 44.099 -132.613 93.8415 38.6293 -25.0139 -135.792 10.3371 75.0229 PRESSAVG: 2210000 -12.5088 5.38142 -39.9258 5.38144 22.5148 -26.6566 -39.9257 -26.6567 13.2039 GPRESSAVG: 2210000 -12.1212 5.17681 -39.9779 5.16778 22.2023 -26.6322 -40.1453 -25.984 13.0326 TIMING: 2210000 CPU: 5758.12, 0.00259117/step Wall: 5758.12, 0.00259117/step, 5.607 hours remaining, 206.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210000 640.8138 1867.2859 1841.4234 85.9165 -213001.0295 18402.1461 0.0000 0.0000 34613.0497 -155550.3940 299.6478 -190163.4438 -155459.8499 298.8994 93.6167 125.7367 563983.6829 7.7366 7.7046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2210000 WRITING COORDINATES TO RESTART FILE AT STEP 2210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2211000 352.309 42.0757 -106.219 42.0745 -102.873 -144.911 -106.22 -144.912 101.902 GPRESSURE: 2211000 371.585 88.6287 -72.3966 39.5565 -107.189 -119.323 -22.8755 -219.68 190.14 PRESSAVG: 2211000 25.8726 4.9577 -34.2984 4.95773 6.23014 -23.0241 -34.2985 -23.0241 -28.9998 GPRESSAVG: 2211000 25.4466 5.03632 -33.9859 4.98643 6.62946 -22.9314 -34.0779 -23.5243 -29.0341 TIMING: 2211000 CPU: 5762.42, 0.00430157/step Wall: 5762.42, 0.00430157/step, 9.30693 hours remaining, 206.453125 MB of memory in use. ENERGY: 2211000 624.4613 1914.5488 1812.6344 105.2065 -213035.0808 18322.3369 0.0000 0.0000 34306.2851 -155949.6078 296.9921 -190255.8929 -155857.5183 298.8320 117.1127 151.5123 561333.1561 1.0343 1.0140 PRESSURE: 2212000 -4.19338 -32.4052 -116.159 -32.4053 147.218 15.1518 -116.158 15.1515 71.8647 GPRESSURE: 2212000 0.476474 38.6263 -77.9615 -62.0185 190.044 -70.1203 -135.434 -77.6354 124.537 PRESSAVG: 2212000 -10.555 -30.0538 -14.9884 -30.0538 22.731 24.815 -14.9883 24.8149 12.6865 GPRESSAVG: 2212000 -10.3658 -30.4366 -15.263 -29.9317 22.5046 24.8316 -14.8684 24.4893 12.8884 TIMING: 2212000 CPU: 5765, 0.00258288/step Wall: 5765, 0.00258288/step, 5.58764 hours remaining, 206.453125 MB of memory in use. ENERGY: 2212000 654.5577 1897.4324 1835.5631 116.5892 -213162.1065 18395.3863 0.0000 0.0000 34632.9430 -155629.6349 299.8200 -190262.5779 -155536.1027 299.2794 71.6299 105.0193 562333.0641 8.2875 8.3424 LDB: ============= START OF LOAD BALANCING ============== 5769.03 LDB: ============== END OF LOAD BALANCING =============== 5769.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5769.03 LDB: ============= START OF LOAD BALANCING ============== 5769.29 LDB: Largest compute 5785 load 0.025933 is 21.7% of average load 0.119441 LDB: Average compute 0.001370 is 1.1% of average load 0.119441 LDB: TIME 5769.29 LOAD: AVG 0.119441 MAX 0.169157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.617 MB LDB: TIME 5769.29 LOAD: AVG 0.119441 MAX 0.169157 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.621 MB LDB: TIME 5769.29 LOAD: AVG 0.119441 MAX 0.169157 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.621 MB LDB: ============== END OF LOAD BALANCING =============== 5769.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5769.3 PRESSURE: 2213000 7.84517 5.29674 122.158 5.29795 82.7302 -130.565 122.158 -130.565 -111.389 GPRESSURE: 2213000 55.7635 -58.6873 83.2905 -18.6506 112.722 -103.884 100.869 -65.8954 -90.2871 PRESSAVG: 2213000 9.18745 11.3118 -0.259724 11.3118 -0.444603 -9.21705 -0.259765 -9.21707 -24.3939 GPRESSAVG: 2213000 9.06051 11.3702 -0.441451 11.437 -0.492967 -8.99425 -0.851511 -8.50748 -24.3531 TIMING: 2213000 CPU: 5767.6, 0.00260285/step Wall: 5767.6, 0.00260285/step, 5.63011 hours remaining, 205.359375 MB of memory in use. ENERGY: 2213000 622.2307 1867.1660 1838.8914 102.4441 -212770.1449 18133.1724 0.0000 0.0000 34381.2477 -155824.9926 297.6411 -190206.2402 -155731.3165 298.5967 -6.9377 26.0660 562509.1477 -5.2170 -5.2618 PRESSURE: 2214000 -287.696 -131.991 -100.598 -131.991 -57.2479 31.1544 -100.598 31.1533 -176.109 GPRESSURE: 2214000 -288.412 -128.077 -125.257 -142.561 -22.5683 27.9587 -142.811 18.1829 -108.04 PRESSAVG: 2214000 -15.732 1.53935 -10.6335 1.53936 25.7465 -26.1646 -10.6335 -26.1646 1.55177 GPRESSAVG: 2214000 -15.3401 1.57586 -10.6599 1.40842 25.6626 -26.5163 -10.6215 -26.2181 1.18855 TIMING: 2214000 CPU: 5770.21, 0.00260091/step Wall: 5770.21, 0.00260091/step, 5.6252 hours remaining, 205.562500 MB of memory in use. ENERGY: 2214000 653.7306 1819.6410 1830.0304 93.1081 -212356.3878 17916.0320 0.0000 0.0000 34319.1951 -155724.6507 297.1039 -190043.8458 -155632.7362 298.7176 -173.6843 -139.6737 562447.3684 3.8554 3.8370 PRESSURE: 2215000 -33.7895 -108.967 145.34 -108.966 -69.4988 43.2898 145.34 43.2904 -16.3192 GPRESSURE: 2215000 -34.5382 -187.7 167.405 -24.4007 -18.2926 57.8236 128.154 -0.50611 31.7228 PRESSAVG: 2215000 -23.2695 -0.681863 -4.67011 -0.681875 36.6406 -31.511 -4.67008 -31.511 -10.8959 GPRESSAVG: 2215000 -23.5689 -0.643102 -4.38278 -0.7705 36.7197 -31.3492 -4.38055 -31.7345 -10.8987 TIMING: 2215000 CPU: 5772.78, 0.00257807/step Wall: 5772.78, 0.00257807/step, 5.57508 hours remaining, 205.562500 MB of memory in use. ENERGY: 2215000 645.0965 1929.3710 1842.0328 112.2195 -212705.8167 18143.5285 0.0000 0.0000 34625.5722 -155407.9962 299.7562 -190033.5684 -155323.5278 299.3463 -39.8692 -7.0360 561977.9193 0.8251 0.7507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2215000 WRITING COORDINATES TO RESTART FILE AT STEP 2215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2216000 -137.596 61.3797 50.7125 61.3796 -174.877 133.131 50.7125 133.131 -85.8812 GPRESSURE: 2216000 -59.775 39.6311 59.5528 22.5095 -166.111 40.1316 115.995 184.945 -71.2623 PRESSAVG: 2216000 21.3715 19.9504 34.8893 19.9504 6.22036 7.79621 34.8893 7.79618 -16.438 GPRESSAVG: 2216000 21.8793 19.9825 34.6651 20.0257 5.84975 7.65502 34.7954 7.94042 -16.6583 TIMING: 2216000 CPU: 5775.45, 0.0026658/step Wall: 5775.45, 0.0026658/step, 5.76404 hours remaining, 205.562500 MB of memory in use. ENERGY: 2216000 675.7475 1897.7839 1824.5984 97.0451 -212970.0176 18008.9092 0.0000 0.0000 34844.8111 -155621.1225 301.6542 -190465.9335 -155522.2643 299.3179 -132.7849 -99.0495 561435.5883 3.7180 3.6902 LDB: ============= START OF LOAD BALANCING ============== 5779.48 LDB: ============== END OF LOAD BALANCING =============== 5779.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5779.48 LDB: ============= START OF LOAD BALANCING ============== 5779.74 LDB: Largest compute 5785 load 0.026275 is 22.0% of average load 0.119475 LDB: Average compute 0.001374 is 1.1% of average load 0.119475 LDB: TIME 5779.74 LOAD: AVG 0.119475 MAX 0.16828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 5779.74 LOAD: AVG 0.119475 MAX 0.16828 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.664 MB LDB: TIME 5779.74 LOAD: AVG 0.119475 MAX 0.16828 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.664 MB LDB: ============== END OF LOAD BALANCING =============== 5779.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5779.75 PRESSURE: 2217000 234.356 184.632 9.0086 184.631 -104.52 -8.27818 9.00824 -8.27762 -112.459 GPRESSURE: 2217000 278.134 198.474 111.349 111.066 -65.237 -62.1093 -10.5839 28.4365 -94.8158 PRESSAVG: 2217000 14.2489 -8.89312 8.41532 -8.8931 -45.1202 -28.9905 8.41531 -28.9905 25.2615 GPRESSAVG: 2217000 13.7542 -8.64038 8.35576 -8.96608 -44.8998 -28.9684 8.33273 -29.1039 25.1931 TIMING: 2217000 CPU: 5778.06, 0.00260853/step Wall: 5778.06, 0.00260853/step, 5.63949 hours remaining, 206.382812 MB of memory in use. ENERGY: 2217000 663.0541 1893.5724 1854.9041 111.8884 -212688.6683 18116.2376 0.0000 0.0000 34691.6483 -155357.3635 300.3283 -190049.0117 -155275.1377 300.2682 5.7923 39.3603 562948.9222 -1.8700 -1.9842 PRESSURE: 2218000 -98.036 79.1288 -21.9339 79.1285 -414.764 24.8868 -21.934 24.8872 -274.393 GPRESSURE: 2218000 -167.242 107.02 -8.27145 -15.1481 -309.592 139.632 -93.8267 -32.334 -209.97 PRESSAVG: 2218000 8.8298 5.85047 -20.3722 5.85044 7.75058 -16.9912 -20.3722 -16.9912 -3.62571 GPRESSAVG: 2218000 8.92448 5.70573 -20.3492 6.16053 7.87504 -16.8756 -20.3278 -16.9262 -3.8749 TIMING: 2218000 CPU: 5780.64, 0.00258077/step Wall: 5780.64, 0.00258077/step, 5.57877 hours remaining, 206.382812 MB of memory in use. ENERGY: 2218000 648.7422 1895.3959 1840.8788 107.7935 -211998.8897 17705.0593 0.0000 0.0000 34498.9604 -155302.0597 298.6602 -189801.0201 -155209.8558 300.7213 -262.3975 -228.9347 564178.7426 4.3182 4.3082 PRESSURE: 2219000 270.442 89.3751 11.1693 89.3759 262.662 -139.949 11.1702 -139.948 37.6895 GPRESSURE: 2219000 224.292 13.4368 14.6753 112.921 312.624 -100.515 -49.0977 -156.239 123.327 PRESSAVG: 2219000 4.05533 -36.0237 9.59218 -36.0237 -8.69446 28.0362 9.59215 28.0362 10.0617 GPRESSAVG: 2219000 4.08035 -36.4356 9.43428 -35.9137 -8.72531 28.4294 9.86311 28.1195 10.1298 TIMING: 2219000 CPU: 5783.22, 0.0025836/step Wall: 5783.22, 0.0025836/step, 5.58416 hours remaining, 206.382812 MB of memory in use. ENERGY: 2219000 659.3976 1890.3435 1841.2717 118.4013 -213000.9557 18557.5040 0.0000 0.0000 34581.3845 -155352.6532 299.3737 -189934.0377 -155254.7524 300.0132 190.2647 220.0812 562266.7728 1.8075 1.8283 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2220000 WRITING COORDINATES TO RESTART FILE AT STEP 2220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2220000 -95.462 151.486 -63.2146 151.486 -297.212 -90.5108 -63.2148 -90.511 -256.33 GPRESSURE: 2220000 -95.5498 159.624 -211.503 111.384 -279.612 -36.3742 -138.809 -38.1076 -178.216 PRESSAVG: 2220000 29.2584 -20.122 -14.6268 -20.122 -43.8977 -19.6335 -14.6268 -19.6336 5.54566 GPRESSAVG: 2220000 29.2791 -19.5908 -14.4021 -20.702 -43.7681 -20.0854 -15.1656 -19.4884 5.59431 TIMING: 2220000 CPU: 5785.85, 0.00262487/step Wall: 5785.85, 0.00262487/step, 5.67263 hours remaining, 206.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220000 641.1083 1938.5839 1858.1933 101.6648 -212099.4800 17751.7995 0.0000 0.0000 34604.8595 -155203.2707 299.5769 -189808.1301 -155114.7926 300.3399 -216.3347 -184.4590 563213.3470 -3.0312 -2.9649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2220000 LDB: ============= START OF LOAD BALANCING ============== 5789.88 LDB: ============== END OF LOAD BALANCING =============== 5789.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5789.88 LDB: ============= START OF LOAD BALANCING ============== 5790.14 LDB: Largest compute 5785 load 0.024891 is 20.8% of average load 0.119466 LDB: Average compute 0.001366 is 1.1% of average load 0.119466 LDB: TIME 5790.14 LOAD: AVG 0.119466 MAX 0.169718 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.738 MB LDB: TIME 5790.14 LOAD: AVG 0.119466 MAX 0.169718 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.738 MB LDB: TIME 5790.14 LOAD: AVG 0.119466 MAX 0.169718 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.738 MB LDB: ============== END OF LOAD BALANCING =============== 5790.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5790.15 PRESSURE: 2221000 49.0579 -11.4882 -26.5515 -11.4887 88.4146 -73.9228 -26.5513 -73.924 -118.442 GPRESSURE: 2221000 39.4806 -12.4268 -73.9545 -37.045 128.252 -128.477 15.5445 -48.1762 -45.3831 PRESSAVG: 2221000 23.9718 0.0723406 -1.79325 0.0723845 -38.6933 26.4997 -1.79327 26.4996 -1.70965 GPRESSAVG: 2221000 24.0747 -0.232687 -1.88529 0.640596 -38.8213 26.4158 -1.77194 26.7756 -1.85889 TIMING: 2221000 CPU: 5788.45, 0.00260675/step Wall: 5788.45, 0.00260675/step, 5.63276 hours remaining, 205.160156 MB of memory in use. ENERGY: 2221000 620.1409 1867.3806 1846.9397 110.1044 -213055.2408 18158.1126 0.0000 0.0000 34921.5680 -155530.9945 302.3187 -190452.5625 -155437.6893 299.7058 6.3437 40.7833 561400.9264 -5.4771 -5.5352 PRESSURE: 2222000 -83.4803 -187.576 202.925 -187.576 -160.194 -35.5827 202.924 -35.5831 -45.6466 GPRESSURE: 2222000 -88.4833 -223.273 107.259 -170.452 -78.6662 -1.01711 298.645 8.95279 -29.2606 PRESSAVG: 2222000 32.6877 -13.0819 -15.2868 -13.0819 -14.6938 -3.42034 -15.2868 -3.42032 -15.7512 GPRESSAVG: 2222000 32.7123 -13.0592 -15.1346 -12.9455 -14.662 -3.43861 -14.9356 -3.14744 -15.6527 TIMING: 2222000 CPU: 5791.04, 0.00258905/step Wall: 5791.04, 0.00258905/step, 5.5938 hours remaining, 205.160156 MB of memory in use. ENERGY: 2222000 653.1827 1862.7788 1840.3845 124.7465 -212682.2268 17987.0250 0.0000 0.0000 34810.5131 -155403.5961 301.3573 -190214.1092 -155310.3611 300.2786 -96.4403 -65.4700 562839.1393 0.7476 0.7992 PRESSURE: 2223000 75.8468 -90.4649 10.8378 -90.4648 146.042 80.0309 10.8388 80.0322 41.6286 GPRESSURE: 2223000 122.292 -142.019 55.8818 -89.81 159.499 -9.98036 -104.474 147.445 88.9942 PRESSAVG: 2223000 -12.1809 1.72008 23.7398 1.72007 19.4274 15.9446 23.7398 15.9446 -13.2458 GPRESSAVG: 2223000 -12.2805 1.43941 23.4739 1.27229 19.608 16.2356 23.4325 15.6259 -13.5574 TIMING: 2223000 CPU: 5793.63, 0.00258699/step Wall: 5793.63, 0.00258699/step, 5.58863 hours remaining, 205.160156 MB of memory in use. ENERGY: 2223000 660.0176 1890.3221 1840.3975 103.9171 -212660.5281 18412.9632 0.0000 0.0000 34422.6288 -155330.2818 297.9993 -189752.9106 -155239.7978 300.2336 87.8391 123.5951 564750.5661 -1.9998 -2.0766 PRESSURE: 2224000 -255.826 -0.776583 -88.898 -0.777135 -245.249 63.0926 -88.8971 63.091 -164.702 GPRESSURE: 2224000 -277.749 3.35392 -195.221 -36.1898 -186.803 93.0302 -1.20222 -14.9091 -103.002 PRESSAVG: 2224000 2.14737 2.28851 8.99677 2.28851 -6.19268 -0.843488 8.99675 -0.843555 -0.412538 GPRESSAVG: 2224000 2.17904 2.51425 8.76969 2.83032 -6.34826 -1.04128 9.23601 -0.91201 -0.438346 TIMING: 2224000 CPU: 5796.23, 0.00259639/step Wall: 5796.23, 0.00259639/step, 5.60821 hours remaining, 205.160156 MB of memory in use. ENERGY: 2224000 626.8462 1863.6066 1862.2170 102.7993 -212490.9211 17797.6095 0.0000 0.0000 34857.4972 -155380.3451 301.7640 -190237.8423 -155281.0347 300.3987 -221.9255 -189.1844 562974.4796 -1.4860 -1.5359 LDB: ============= START OF LOAD BALANCING ============== 5800.25 LDB: ============== END OF LOAD BALANCING =============== 5800.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5800.25 LDB: ============= START OF LOAD BALANCING ============== 5800.51 LDB: Largest compute 5785 load 0.025768 is 21.6% of average load 0.119523 LDB: Average compute 0.001373 is 1.1% of average load 0.119523 LDB: TIME 5800.51 LOAD: AVG 0.119523 MAX 0.168884 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.473 MB LDB: TIME 5800.51 LOAD: AVG 0.119523 MAX 0.168884 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: TIME 5800.51 LOAD: AVG 0.119523 MAX 0.168884 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5800.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5800.52 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2225000 WRITING COORDINATES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2225000 43.2338 -38.4697 44.4422 -38.4687 138.568 48.3992 44.4421 48.3996 -6.26006 GPRESSURE: 2225000 23.4247 -2.05425 110.471 -96.5925 216.439 19.7281 30.3626 20.0398 32.4554 PRESSAVG: 2225000 3.6166 -12.3948 -14.6182 -12.3949 -25.7326 8.93448 -14.6182 8.93448 25.8332 GPRESSAVG: 2225000 3.42356 -12.3525 -14.5 -12.5086 -25.6699 9.28222 -15.097 8.81858 25.9467 TIMING: 2225000 CPU: 5798.84, 0.00261687/step Wall: 5798.84, 0.00261687/step, 5.65171 hours remaining, 206.066406 MB of memory in use. ENERGY: 2225000 637.8322 1886.6737 1851.3321 97.0666 -213036.1344 18276.6723 0.0000 0.0000 34643.8586 -155642.6988 299.9145 -190286.5574 -155549.5771 300.2356 58.5140 90.7731 561384.4481 1.2391 1.2334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2225000 PRESSURE: 2226000 -62.1543 -43.2116 6.93771 -43.2112 58.6189 16.7017 6.9364 16.7016 174.754 GPRESSURE: 2226000 -27.1028 5.72565 29.4666 -3.5321 118.083 -0.882976 57.4944 -44.1346 172.319 PRESSAVG: 2226000 34.043 -26.852 1.90814 -26.8521 -16.5457 -8.51343 1.90815 -8.51339 -8.01217 GPRESSAVG: 2226000 33.9855 -26.9577 1.74135 -26.8553 -16.6158 -8.54426 2.25762 -8.39106 -8.14398 TIMING: 2226000 CPU: 5801.42, 0.00257897/step Wall: 5801.42, 0.00257897/step, 5.56914 hours remaining, 206.066406 MB of memory in use. ENERGY: 2226000 642.0448 1864.9822 1854.7568 96.7553 -212433.4273 18074.8177 0.0000 0.0000 34545.0817 -155354.9887 299.0594 -189900.0704 -155259.1584 300.1108 57.0730 87.7665 561783.8662 3.1617 3.0752 PRESSURE: 2227000 38.9304 -136.541 -57.7209 -136.54 60.5665 -27.1287 -57.721 -27.1288 -99.4179 GPRESSURE: 2227000 46.1987 -125.684 -77.6471 -167.63 80.981 13.8249 36.2558 -84.327 -32.4777 PRESSAVG: 2227000 23.129 12.0878 9.9929 12.0879 -0.867127 5.71249 9.99289 5.71245 -29.7093 GPRESSAVG: 2227000 23.063 12.5173 9.8186 11.8119 -1.14179 5.81809 10.1067 5.51139 -29.389 TIMING: 2227000 CPU: 5804, 0.00257594/step Wall: 5804, 0.00257594/step, 5.56189 hours remaining, 206.066406 MB of memory in use. ENERGY: 2227000 636.0277 1821.6619 1832.1794 107.0624 -212792.6223 18145.5805 0.0000 0.0000 34584.7863 -155665.3240 299.4032 -190250.1103 -155562.7582 299.4632 0.0264 31.5673 562046.8265 -2.4825 -2.4893 PRESSURE: 2228000 -132.124 200.405 -197.432 200.406 -167.697 148.529 -197.432 148.528 128.793 GPRESSURE: 2228000 -128.824 305.691 -193.707 164.842 -105.967 173.237 -230.38 98.5387 154.348 PRESSAVG: 2228000 14.448 15.0404 14.1856 15.0404 19.293 13.7957 14.1856 13.7957 -20.1885 GPRESSAVG: 2228000 14.4761 15.0999 14.1114 14.7161 19.4547 13.8053 14.2193 13.6799 -20.3124 TIMING: 2228000 CPU: 5806.57, 0.00257004/step Wall: 5806.57, 0.00257004/step, 5.54844 hours remaining, 206.066406 MB of memory in use. ENERGY: 2228000 652.4296 1887.4170 1846.1572 130.2962 -213016.4345 18109.2448 0.0000 0.0000 34706.5487 -155684.3410 300.4573 -190390.8897 -155598.4820 299.8228 -57.0094 -26.8142 562616.0280 4.5175 4.5395 LDB: ============= START OF LOAD BALANCING ============== 5810.59 LDB: ============== END OF LOAD BALANCING =============== 5810.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5810.59 LDB: ============= START OF LOAD BALANCING ============== 5810.85 LDB: Largest compute 5785 load 0.026039 is 21.8% of average load 0.119447 LDB: Average compute 0.001373 is 1.1% of average load 0.119447 LDB: TIME 5810.86 LOAD: AVG 0.119447 MAX 0.168928 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 5810.86 LOAD: AVG 0.119447 MAX 0.168928 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 5810.86 LOAD: AVG 0.119447 MAX 0.168928 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: ============== END OF LOAD BALANCING =============== 5810.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5810.86 PRESSURE: 2229000 -175.368 -57.5284 -150.457 -57.5288 263.111 66.4147 -150.457 66.4142 39.8228 GPRESSURE: 2229000 -73.566 -64.5403 -128.259 -115.058 256.91 32.3894 -140.48 125.604 30.0766 PRESSAVG: 2229000 -11.5386 -2.62238 15.1651 -2.62241 24.7392 5.14707 15.1651 5.14708 -0.987565 GPRESSAVG: 2229000 -11.3068 -3.00792 15.2992 -2.36043 24.9502 4.79489 14.5491 5.53305 -1.32588 TIMING: 2229000 CPU: 5809.16, 0.00258804/step Wall: 5809.16, 0.00258804/step, 5.58657 hours remaining, 206.128906 MB of memory in use. ENERGY: 2229000 670.2683 1846.3750 1831.1162 104.9330 -213015.4078 18320.3259 0.0000 0.0000 34507.9911 -155734.3983 298.7383 -190242.3894 -155636.1243 299.2798 42.5220 71.1402 561923.1328 4.0710 4.1059 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2230000 WRITING COORDINATES TO RESTART FILE AT STEP 2230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2230000 37.169 43.621 161.44 43.6219 -107.022 -15.1105 161.439 -15.1097 -298.174 GPRESSURE: 2230000 60.3251 120.58 206.342 3.29218 -95.6632 76.3059 54.2977 -87.2074 -240.35 PRESSAVG: 2230000 -21.1327 8.9388 1.44109 8.93882 34.5823 16.2991 1.44111 16.2992 -13.6027 GPRESSAVG: 2230000 -21.3952 9.62724 0.8359 9.13374 34.3855 16.5228 2.12719 15.6077 -13.0032 TIMING: 2230000 CPU: 5811.8, 0.00264409/step Wall: 5811.8, 0.00264409/step, 5.70684 hours remaining, 206.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230000 653.0044 1870.5930 1825.5068 102.1652 -212668.9865 17940.8886 0.0000 0.0000 34795.1499 -155481.6786 301.2243 -190276.8285 -155390.8790 299.5468 -122.6756 -91.8962 562864.2916 -0.0511 -0.0043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2230000 PRESSURE: 2231000 183.464 67.0402 184.895 67.0398 71.2877 188.479 184.896 188.479 86.3031 GPRESSURE: 2231000 205.752 190.029 134.349 111.787 107.798 157.108 269.27 173.156 123.128 PRESSAVG: 2231000 8.20438 23.4048 11.7022 23.4048 9.54648 2.99538 11.7022 2.99535 2.41262 GPRESSAVG: 2231000 8.28961 22.6853 12.1584 23.6005 9.78589 3.14294 11.4045 3.03257 2.23123 TIMING: 2231000 CPU: 5814.38, 0.00257673/step Wall: 5814.38, 0.00257673/step, 5.56072 hours remaining, 206.402344 MB of memory in use. ENERGY: 2231000 661.0283 1897.6815 1856.7353 117.0409 -213175.0325 18449.1088 0.0000 0.0000 34768.4805 -155424.9573 300.9934 -190193.4377 -155337.8605 300.1919 113.6849 145.5595 561132.7399 6.7212 6.7689 PRESSURE: 2232000 9.83622 -176.404 61.0129 -176.403 -95.1679 8.81794 61.0131 8.81638 -155.481 GPRESSURE: 2232000 33.6735 -66.7868 27.9658 -199.94 -67.5615 -35.3027 153.76 10.1451 -109.85 PRESSAVG: 2232000 16.64 14.0084 30.3925 14.0084 -8.17894 17.0469 30.3925 17.0469 -10.5088 GPRESSAVG: 2232000 16.4932 14.4141 30.5709 14.0715 -7.98381 16.7501 30.1411 17.2924 -10.5052 TIMING: 2232000 CPU: 5816.94, 0.00256596/step Wall: 5816.94, 0.00256596/step, 5.53677 hours remaining, 206.402344 MB of memory in use. ENERGY: 2232000 667.3490 1884.0267 1852.3733 96.5115 -212534.0936 17934.3068 0.0000 0.0000 34731.6281 -155367.8983 300.6744 -190099.5263 -155273.4581 300.0088 -80.2709 -47.9127 563220.2054 -0.6826 -0.6653 LDB: ============= START OF LOAD BALANCING ============== 5820.96 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5820.96 LDB: =============== DONE WITH MIGRATION ================ 5820.96 LDB: ============= START OF LOAD BALANCING ============== 5821.22 LDB: Largest compute 5785 load 0.025373 is 21.2% of average load 0.119458 LDB: Average compute 0.001373 is 1.1% of average load 0.119458 LDB: TIME 5821.23 LOAD: AVG 0.119458 MAX 0.172316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.941 MB LDB: TIME 5821.23 LOAD: AVG 0.119458 MAX 0.172316 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.059 MB LDB: TIME 5821.23 LOAD: AVG 0.119458 MAX 0.172316 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.059 MB LDB: ============== END OF LOAD BALANCING =============== 5821.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5821.23 PRESSURE: 2233000 -109.387 50.6036 84.9318 50.6018 44.8175 73.599 84.9323 73.5986 105.926 GPRESSURE: 2233000 -97.9407 -36.5301 48.3351 122.842 145.533 93.8355 69.7243 86.9109 90.5593 PRESSAVG: 2233000 -15.534 -7.4976 -14.3495 -7.49763 5.21602 9.77493 -14.3495 9.77489 18.641 GPRESSAVG: 2233000 -15.3192 -8.1314 -14.4997 -7.46007 5.17219 10.1786 -14.2141 9.52938 18.8189 TIMING: 2233000 CPU: 5819.53, 0.00258266/step Wall: 5819.53, 0.00258266/step, 5.5721 hours remaining, 205.804688 MB of memory in use. ENERGY: 2233000 645.5629 1879.5377 1841.2682 116.8984 -212548.1657 18130.6283 0.0000 0.0000 34556.3537 -155377.9165 299.1570 -189934.2702 -155288.4867 300.4803 13.7856 46.0505 563376.3960 2.7743 2.8906 PRESSURE: 2234000 120.578 92.6956 33.0942 92.6958 -48.1848 80.5633 33.0954 80.5632 -138.562 GPRESSURE: 2234000 167.402 150.183 33.6812 26.431 -22.8667 14.4666 -89.0193 49.9286 -114.11 PRESSAVG: 2234000 9.60988 43.2037 11.9486 43.2037 6.69569 -6.54557 11.9486 -6.54554 -5.65334 GPRESSAVG: 2234000 9.83979 43.5073 11.885 42.6895 6.62093 -6.78168 11.9632 -6.35119 -5.54079 TIMING: 2234000 CPU: 5822.09, 0.00256739/step Wall: 5822.09, 0.00256739/step, 5.53843 hours remaining, 206.265625 MB of memory in use. ENERGY: 2234000 637.6052 1845.2815 1823.2831 113.3440 -212872.9820 18164.8037 0.0000 0.0000 34704.0803 -155584.5842 300.4359 -190288.6644 -155486.8103 299.6172 -22.0564 10.1419 563374.8235 3.5507 3.6400 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2235000 WRITING COORDINATES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2235000 193.524 32.4304 -20.8348 32.4298 48.8981 58.8944 -20.8354 58.894 157.819 GPRESSURE: 2235000 273.245 44.9729 -67.102 69.8062 88.109 -19.0776 26.1242 46.4755 146.188 PRESSAVG: 2235000 24.1676 4.30098 -8.80974 4.30097 32.7693 52.3772 -8.80972 52.3772 -43.3304 GPRESSAVG: 2235000 24.2531 4.22426 -8.37269 4.91489 32.7151 52.4379 -8.608 52.0219 -43.6217 TIMING: 2235000 CPU: 5824.68, 0.00258717/step Wall: 5824.68, 0.00258717/step, 5.58039 hours remaining, 206.265625 MB of memory in use. ENERGY: 2235000 620.6355 1875.6920 1817.5604 111.9479 -213363.6451 18456.0591 0.0000 0.0000 34658.5268 -155823.2235 300.0415 -190481.7503 -155729.4452 299.0200 133.4136 169.1807 561624.0227 4.5355 4.4488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2235000 PRESSURE: 2236000 -130.664 39.5787 13.5904 39.5797 250.128 -5.89249 13.5897 -5.89353 -33.211 GPRESSURE: 2236000 -84.6847 -29.5892 17.2324 55.8707 280.11 -130.585 27.0514 42.5189 -30.493 PRESSAVG: 2236000 -34.1149 7.71559 30.8018 7.71564 51.2989 2.71044 30.8018 2.71046 7.39684 GPRESSAVG: 2236000 -34.0986 8.15919 30.9519 6.95751 51.1908 2.63638 30.3867 2.41491 7.53689 TIMING: 2236000 CPU: 5827.26, 0.00257696/step Wall: 5827.26, 0.00257696/step, 5.55763 hours remaining, 206.265625 MB of memory in use. ENERGY: 2236000 663.9394 1816.8053 1818.7924 108.7003 -213076.3819 18353.2164 0.0000 0.0000 34524.1427 -155790.7853 298.8782 -190314.9280 -155688.7480 298.9592 28.7509 54.9774 562976.6022 8.1936 8.2097 LDB: ============= START OF LOAD BALANCING ============== 5831.28 LDB: ============== END OF LOAD BALANCING =============== 5831.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5831.28 LDB: ============= START OF LOAD BALANCING ============== 5831.54 LDB: Largest compute 5785 load 0.028395 is 23.8% of average load 0.119450 LDB: Average compute 0.001374 is 1.1% of average load 0.119450 LDB: TIME 5831.54 LOAD: AVG 0.11945 MAX 0.171292 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.43 MB LDB: TIME 5831.54 LOAD: AVG 0.11945 MAX 0.171292 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.43 MB LDB: TIME 5831.54 LOAD: AVG 0.11945 MAX 0.171292 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5831.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5831.55 PRESSURE: 2237000 -122.583 174.537 157.626 174.536 99.7039 223.288 157.625 223.29 360.367 GPRESSURE: 2237000 -50.8252 85.7853 195.89 217.283 156.238 193.812 194.223 228.833 334.742 PRESSAVG: 2237000 -3.68797 16.3151 30.7099 16.3152 4.69108 1.9352 30.7098 1.9351 -1.0564 GPRESSAVG: 2237000 -3.87414 16.0641 30.4512 16.3017 5.10784 1.83805 30.8097 2.54407 -1.20169 TIMING: 2237000 CPU: 5829.85, 0.00259142/step Wall: 5829.85, 0.00259142/step, 5.5881 hours remaining, 206.843750 MB of memory in use. ENERGY: 2237000 615.9206 1850.5300 1849.7303 103.4024 -213362.4023 18405.2341 0.0000 0.0000 34602.2405 -155935.3443 299.5543 -190537.5848 -155837.6514 298.7853 112.4960 146.7181 560554.6678 -0.0178 0.0107 PRESSURE: 2238000 -249.386 -176.817 -120.845 -176.818 -112.656 -53.665 -120.844 -53.6653 -251.311 GPRESSURE: 2238000 -168.932 -119.755 -163.722 -163.795 -120.885 -9.4667 -53.7636 -159.678 -218.763 PRESSAVG: 2238000 10.1659 11.4864 -6.11895 11.4864 -15.6568 3.97022 -6.11897 3.97027 -0.810703 GPRESSAVG: 2238000 10.2326 11.4186 -6.06887 12.045 -15.8103 4.17376 -5.71127 3.92792 -0.738625 TIMING: 2238000 CPU: 5832.42, 0.00257663/step Wall: 5832.42, 0.00257663/step, 5.5555 hours remaining, 206.843750 MB of memory in use. ENERGY: 2238000 680.3067 1880.5867 1824.8902 110.1846 -212642.4459 18042.9797 0.0000 0.0000 34532.8208 -155570.6771 298.9533 -190103.4980 -155466.2176 299.4974 -204.4509 -169.5264 563024.6655 -2.1005 -2.1054 PRESSURE: 2239000 83.0246 -10.9647 -50.6274 -10.9637 174.221 -30.6112 -50.6277 -30.6105 36.3394 GPRESSURE: 2239000 110.246 15.2152 44.9009 -3.02059 254.299 15.6981 -54.5053 -32.2942 26.8348 PRESSAVG: 2239000 -2.7889 18.1258 3.92714 18.1258 12.8742 17.0653 3.92718 17.0652 -12.1715 GPRESSAVG: 2239000 -2.7903 17.7776 4.0752 18.2731 12.97 16.9743 3.94979 17.0766 -12.24 TIMING: 2239000 CPU: 5835, 0.00257317/step Wall: 5835, 0.00257317/step, 5.54732 hours remaining, 206.843750 MB of memory in use. ENERGY: 2239000 650.8332 1910.9730 1841.6636 118.1369 -213317.2448 18476.3763 0.0000 0.0000 34574.6918 -155744.5700 299.3158 -190319.2618 -155648.9305 299.3363 97.8617 130.4601 561636.2974 -0.6954 -0.6868 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2240000 WRITING COORDINATES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2240000 231.968 73.1191 -108.359 73.1195 22.8627 -46.3196 -108.36 -46.3187 -104.912 GPRESSURE: 2240000 271.565 121.083 -92.576 46.2011 27.6982 -13.4452 -68.8141 -68.7615 -43.6479 PRESSAVG: 2240000 -5.50381 -5.27322 17.0625 -5.27324 -14.818 8.67699 17.0625 8.67701 26.0732 GPRESSAVG: 2240000 -5.33582 -4.82894 16.8193 -5.30262 -14.9608 9.31491 16.7635 8.02537 26.1897 TIMING: 2240000 CPU: 5837.58, 0.00258437/step Wall: 5837.58, 0.00258437/step, 5.57075 hours remaining, 206.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240000 609.7668 1854.5014 1822.3390 110.9390 -213230.3957 18188.1050 0.0000 0.0000 34355.2671 -156289.4774 297.4162 -190644.7445 -156194.0447 298.6751 49.9730 85.2052 561313.0163 1.9171 1.9644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2240000 WRITING VELOCITIES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5841.61 LDB: ============== END OF LOAD BALANCING =============== 5841.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5841.61 LDB: ============= START OF LOAD BALANCING ============== 5841.87 LDB: Largest compute 5785 load 0.027689 is 23.2% of average load 0.119487 LDB: Average compute 0.001369 is 1.1% of average load 0.119487 LDB: TIME 5841.87 LOAD: AVG 0.119487 MAX 0.169478 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.359 MB LDB: TIME 5841.87 LOAD: AVG 0.119487 MAX 0.169478 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: TIME 5841.87 LOAD: AVG 0.119487 MAX 0.169478 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5841.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5841.88 PRESSURE: 2241000 84.3883 -163.2 -66.0542 -163.202 34.576 112.51 -66.0546 112.51 -210.425 GPRESSURE: 2241000 96.7581 -127.894 -143.508 -125.229 73.9998 125.179 -60.4814 69.4393 -145.061 PRESSAVG: 2241000 2.42725 12.2625 -9.23938 12.2624 -4.70742 19.8349 -9.2394 19.8349 3.88519 GPRESSAVG: 2241000 2.33843 12.3526 -8.97327 12.136 -4.44151 19.5234 -9.1066 20.3004 3.68777 TIMING: 2241000 CPU: 5840.17, 0.00258426/step Wall: 5840.17, 0.00258426/step, 5.5698 hours remaining, 205.738281 MB of memory in use. ENERGY: 2241000 641.1669 1841.8720 1843.9541 106.6994 -213355.1122 18351.3638 0.0000 0.0000 34619.4451 -155950.6108 299.7032 -190570.0559 -155855.3638 298.1812 -30.4870 8.5658 562302.9973 0.5350 0.5282 PRESSURE: 2242000 207.786 20.7916 -43.5155 20.7912 -186.974 67.706 -43.5152 67.7051 -90.074 GPRESSURE: 2242000 194.028 23.7189 -21.0665 21.2893 -123.641 49.9191 -110.609 69.4828 -40.0747 PRESSAVG: 2242000 -13.6744 -7.73893 14.7682 -7.73896 -24.6706 18.2564 14.7682 18.2564 32.4366 GPRESSAVG: 2242000 -13.5244 -7.99856 14.4128 -7.52455 -25.0144 18.1062 14.8548 17.9351 32.6899 TIMING: 2242000 CPU: 5842.73, 0.00256462/step Wall: 5842.73, 0.00256462/step, 5.52676 hours remaining, 205.738281 MB of memory in use. ENERGY: 2242000 640.1423 1875.0004 1859.5192 101.8573 -213196.4115 18178.3440 0.0000 0.0000 34621.7676 -155919.7806 299.7233 -190541.5482 -155817.1543 299.2715 -23.0874 10.1038 562907.8385 -1.9695 -1.9497 PRESSURE: 2243000 7.51401 -20.6153 67.9829 -20.6152 124.936 40.4911 67.9835 40.4903 172.828 GPRESSURE: 2243000 -10.1085 -104.285 43.6171 15.3265 197.147 33.8001 84.7213 93.2237 215.374 PRESSAVG: 2243000 -0.844444 18.8458 -2.49108 18.8458 -0.0902477 -5.11886 -2.49109 -5.11884 11.9431 GPRESSAVG: 2243000 -1.29562 19.093 -2.52006 18.5585 0.307331 -5.20926 -2.47651 -4.7652 11.8518 TIMING: 2243000 CPU: 5845.3, 0.00257185/step Wall: 5845.3, 0.00257185/step, 5.54163 hours remaining, 205.738281 MB of memory in use. ENERGY: 2243000 643.3746 1867.0595 1825.7105 98.4577 -213344.6939 18412.9324 0.0000 0.0000 34673.1021 -155824.0571 300.1677 -190497.1592 -155720.1526 299.5569 101.7591 134.1377 562537.8537 3.6695 3.6212 PRESSURE: 2244000 252.065 -13.5442 -68.3634 -13.5439 184.538 78.7598 -68.3632 78.7599 217.859 GPRESSURE: 2244000 247.519 18.5864 -69.3797 -58.7832 244.451 45.3365 -54.9056 40.739 258.965 PRESSAVG: 2244000 -7.99791 16.0852 -23.8088 16.0852 36.4987 25.2183 -23.8089 25.2184 -35.7769 GPRESSAVG: 2244000 -7.82476 16.4392 -23.1936 16.2292 36.1801 25.4475 -24.3802 25.493 -35.636 TIMING: 2244000 CPU: 5847.87, 0.00256827/step Wall: 5847.87, 0.00256827/step, 5.53319 hours remaining, 205.738281 MB of memory in use. ENERGY: 2244000 621.8982 1938.5178 1834.5569 122.5011 -213456.0838 18559.3583 0.0000 0.0000 34464.5122 -155914.7392 298.3619 -190379.2514 -155817.8810 299.2794 218.1542 250.3115 562497.8355 -2.4254 -2.4269 LDB: ============= START OF LOAD BALANCING ============== 5851.89 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5851.89 LDB: =============== DONE WITH MIGRATION ================ 5851.89 LDB: ============= START OF LOAD BALANCING ============== 5852.15 LDB: Largest compute 5785 load 0.025680 is 21.5% of average load 0.119409 LDB: Average compute 0.001370 is 1.1% of average load 0.119409 LDB: TIME 5852.16 LOAD: AVG 0.119409 MAX 0.171175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.359 MB LDB: TIME 5852.16 LOAD: AVG 0.119409 MAX 0.171175 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.363 MB LDB: TIME 5852.16 LOAD: AVG 0.119409 MAX 0.171175 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.363 MB LDB: ============== END OF LOAD BALANCING =============== 5852.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5852.16 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2245000 WRITING COORDINATES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2245000 -135.296 -137.633 175.772 -137.634 12.4929 26.7114 175.771 26.7099 245.756 GPRESSURE: 2245000 -99.7237 -224.411 144.885 -118.715 41.9156 52.9079 101.075 32.7468 283.496 PRESSAVG: 2245000 34.8818 0.127177 -0.928746 0.127202 -12.6644 25.3417 -0.928745 25.3418 -20.1114 GPRESSAVG: 2245000 34.9673 -0.245037 -1.16278 -0.0380621 -12.6092 25.5241 -0.889102 25.1147 -20.3899 TIMING: 2245000 CPU: 5850.55, 0.00267549/step Wall: 5850.55, 0.00267549/step, 5.76346 hours remaining, 206.578125 MB of memory in use. ENERGY: 2245000 677.3309 1878.1619 1860.9617 119.1060 -213319.8802 18472.6098 0.0000 0.0000 34632.0431 -155679.6668 299.8123 -190311.7099 -155587.2079 299.0870 40.9843 75.2292 563278.6547 0.7020 0.6561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2245000 PRESSURE: 2246000 -77.186 -160.16 28.156 -160.159 94.7237 -112.262 28.1569 -112.262 -10.1105 GPRESSURE: 2246000 -67.6389 -163.981 -19.0724 -194.639 164.123 -190.338 14.9328 -51.4599 -8.63055 PRESSAVG: 2246000 30.397 33.2194 22.0283 33.2193 -20.8408 -6.64014 22.0283 -6.64012 7.86073 GPRESSAVG: 2246000 30.3176 33.4698 22.2891 33.2094 -20.6711 -6.65615 21.7547 -6.87341 7.90871 TIMING: 2246000 CPU: 5853.12, 0.00257671/step Wall: 5853.12, 0.00257671/step, 5.54995 hours remaining, 206.578125 MB of memory in use. ENERGY: 2246000 632.5098 1896.2888 1834.7826 107.7098 -213036.7335 18291.0586 0.0000 0.0000 34631.5262 -155642.8577 299.8078 -190274.3839 -155557.5677 299.5620 2.4758 29.2846 563331.0918 5.8056 5.8517 PRESSURE: 2247000 -77.9976 -22.078 -41.3452 -22.0775 160.833 23.0133 -41.3457 23.0124 -123.392 GPRESSURE: 2247000 -6.89059 -35.7792 -58.1943 44.8466 124.314 53.286 -30.0992 4.31178 -58.6997 PRESSAVG: 2247000 -7.74042 -3.71722 21.596 -3.71723 -15.085 24.2716 21.596 24.2716 29.8804 GPRESSAVG: 2247000 -7.42622 -3.49667 21.6154 -3.94527 -15.1366 23.841 21.5937 24.6745 29.7715 TIMING: 2247000 CPU: 5855.69, 0.00256944/step Wall: 5855.69, 0.00256944/step, 5.53356 hours remaining, 206.578125 MB of memory in use. ENERGY: 2247000 621.3135 1859.5520 1806.3239 114.3851 -213189.4273 18253.8101 0.0000 0.0000 34331.3732 -156202.6695 297.2093 -190534.0427 -156100.1472 298.5474 -13.5189 19.5746 562308.8521 2.3516 2.4029 PRESSURE: 2248000 -176.102 199.574 131.492 199.575 -133.904 108.036 131.492 108.035 61.2992 GPRESSURE: 2248000 -87.1357 163.759 113.765 156.369 -125.921 -63.5808 63.0629 143.215 67.7849 PRESSAVG: 2248000 0.725722 7.7077 -8.31955 7.7077 23.56 -10.7042 -8.31955 -10.7041 -1.59345 GPRESSAVG: 2248000 0.795438 7.48514 -8.60391 8.03643 23.4738 -10.5524 -8.1742 -10.6164 -1.58026 TIMING: 2248000 CPU: 5858.26, 0.0025653/step Wall: 5858.26, 0.0025653/step, 5.52395 hours remaining, 206.578125 MB of memory in use. ENERGY: 2248000 644.2457 1815.8673 1820.9795 97.4016 -212939.1802 18050.4756 0.0000 0.0000 34626.4518 -155883.7586 299.7639 -190510.2105 -155790.2890 298.1176 -82.9020 -48.4240 563257.1633 7.5641 7.5630 LDB: ============= START OF LOAD BALANCING ============== 5862.28 LDB: ============== END OF LOAD BALANCING =============== 5862.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5862.28 LDB: ============= START OF LOAD BALANCING ============== 5862.54 LDB: Largest compute 5785 load 0.026958 is 22.6% of average load 0.119501 LDB: Average compute 0.001373 is 1.1% of average load 0.119501 LDB: TIME 5862.54 LOAD: AVG 0.119501 MAX 0.169727 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.824 MB LDB: TIME 5862.54 LOAD: AVG 0.119501 MAX 0.169727 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: TIME 5862.54 LOAD: AVG 0.119501 MAX 0.169727 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: ============== END OF LOAD BALANCING =============== 5862.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5862.55 PRESSURE: 2249000 -170.277 24.656 18.0467 24.6568 -128.967 -101.891 18.0469 -101.893 180.523 GPRESSURE: 2249000 -146.396 30.5029 9.66489 58.0829 -106.848 -29.5139 102.764 -168.858 229.892 PRESSAVG: 2249000 -0.166787 29.7249 -3.75275 29.7248 -6.95697 -16.0325 -3.7527 -16.0325 2.36808 GPRESSAVG: 2249000 -0.292316 29.4966 -3.61535 29.5302 -7.05104 -15.9868 -3.90467 -16.1323 2.55239 TIMING: 2249000 CPU: 5860.84, 0.00258279/step Wall: 5860.84, 0.00258279/step, 5.56088 hours remaining, 204.648438 MB of memory in use. ENERGY: 2249000 634.5074 1898.6633 1849.0685 117.1157 -212659.0810 18048.7914 0.0000 0.0000 34550.0820 -155560.8527 299.1027 -190110.9347 -155473.3452 299.2569 -39.5737 -7.7841 563228.6852 -1.5852 -1.5970 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2250000 WRITING COORDINATES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2250000 -39.1266 -110.858 -38.1749 -110.859 -40.9446 -44.4729 -38.1767 -44.4729 -29.6472 GPRESSURE: 2250000 47.7232 -68.1618 -14.2157 -190.245 -50.3522 -75.9201 -20.0517 -5.17245 -9.83878 PRESSAVG: 2250000 -38.6495 -21.9953 29.9812 -21.9953 19.7849 -4.75775 29.9812 -4.75771 15.1931 GPRESSAVG: 2250000 -38.4308 -21.9344 29.9981 -22.1494 19.9743 -5.05198 30.0537 -4.5761 14.9741 TIMING: 2250000 CPU: 5865.37, 0.00452825/step Wall: 5865.37, 0.00452825/step, 9.74831 hours remaining, 204.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2250000 649.8663 1887.8966 1857.2054 99.4593 -213142.6069 18040.0297 0.0000 0.0000 34574.2510 -156033.8985 299.3119 -190608.1496 -155948.2952 299.4343 -36.5728 -4.1559 561598.9229 -1.2238 -1.1608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250000 WRITING VELOCITIES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251000 118.315 48.7945 107.981 48.7946 -134.248 -31.3655 107.981 -31.3656 57.2711 GPRESSURE: 2251000 137.392 55.8205 127.904 -19.7638 -130.076 -30.1863 165.02 -27.5688 136.901 PRESSAVG: 2251000 -22.3888 3.94734 6.82706 3.94733 12.1534 -25.2049 6.82704 -25.2049 38.3736 GPRESSAVG: 2251000 -22.5374 3.70098 6.76786 4.14143 12.2222 -24.9656 7.06151 -25.2142 38.4701 TIMING: 2251000 CPU: 5868.14, 0.00276676/step Wall: 5868.14, 0.00276676/step, 5.95545 hours remaining, 204.773438 MB of memory in use. ENERGY: 2251000 647.7271 1865.2695 1858.7875 105.0583 -213599.5141 18456.4931 0.0000 0.0000 34454.3746 -156211.8039 298.2742 -190666.1786 -156102.4530 298.4910 13.7794 48.0721 562778.5444 9.3794 9.3850 PRESSURE: 2252000 99.0671 -57.8605 -134.32 -57.8588 81.4645 -67.9685 -134.321 -67.9671 -197.62 GPRESSURE: 2252000 176.646 -89.0197 -85.9878 -66.5314 56.004 -114.807 -154.382 -91.8986 -156.264 PRESSAVG: 2252000 -53.9027 15.8185 15.5699 15.8184 17.9981 -15.3349 15.5699 -15.3349 14.1273 GPRESSAVG: 2252000 -53.7721 16.04 15.667 15.9147 17.7354 -15.5076 15.4866 -15.508 14.3042 TIMING: 2252000 CPU: 5870.71, 0.00256951/step Wall: 5870.71, 0.00256951/step, 5.53016 hours remaining, 204.773438 MB of memory in use. ENERGY: 2252000 610.4833 1924.6407 1839.6522 103.6375 -212475.5603 18078.7002 0.0000 0.0000 34386.3341 -155532.1123 297.6851 -189918.4464 -155442.4097 298.6251 -5.6960 25.4620 564549.1876 -7.2591 -7.2442 LDB: ============= START OF LOAD BALANCING ============== 5874.73 LDB: ============== END OF LOAD BALANCING =============== 5874.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5874.73 LDB: ============= START OF LOAD BALANCING ============== 5874.99 LDB: Largest compute 5785 load 0.027028 is 22.6% of average load 0.119610 LDB: Average compute 0.001377 is 1.2% of average load 0.119610 LDB: TIME 5874.99 LOAD: AVG 0.11961 MAX 0.168243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.133 MB LDB: TIME 5874.99 LOAD: AVG 0.11961 MAX 0.168243 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.336 MB LDB: TIME 5874.99 LOAD: AVG 0.11961 MAX 0.168243 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.336 MB LDB: ============== END OF LOAD BALANCING =============== 5874.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5875 PRESSURE: 2253000 -336.586 15.1906 65.0986 15.192 92.6216 72.3977 65.0981 72.3995 -14.1587 GPRESSURE: 2253000 -276.614 -25.5346 59.8605 51.3334 119.959 95.7341 2.4886 88.9791 12.4619 PRESSAVG: 2253000 2.60822 2.21415 15.2004 2.21409 -16.6157 3.79799 15.2004 3.79798 17.7235 GPRESSAVG: 2253000 2.55971 2.23165 15.1507 2.12707 -16.5341 3.90527 15.4086 4.26531 17.7038 TIMING: 2253000 CPU: 5873.28, 0.00257899/step Wall: 5873.28, 0.00257899/step, 5.54985 hours remaining, 205.871094 MB of memory in use. ENERGY: 2253000 669.0335 1894.8268 1867.5784 110.6114 -212806.9297 18028.8711 0.0000 0.0000 34725.5611 -155510.4474 300.6219 -190236.0084 -155412.6885 299.8791 -86.0409 -48.0644 562056.4613 1.2387 1.2431 PRESSURE: 2254000 80.7419 15.3299 103.702 15.3293 117.753 -71.2651 103.702 -71.2651 190.04 GPRESSURE: 2254000 103.419 -5.56317 63.0775 29.6404 191.819 -95.7204 181.542 -37.5529 193.274 PRESSAVG: 2254000 30.3309 -9.98387 15.1761 -9.98391 -12.3587 0.321227 15.1761 0.321208 -18.6987 GPRESSAVG: 2254000 30.5206 -10.0983 15.2486 -10.1164 -12.4374 0.311182 14.6161 0.266895 -18.6487 TIMING: 2254000 CPU: 5875.86, 0.00257483/step Wall: 5875.86, 0.00257483/step, 5.54018 hours remaining, 205.941406 MB of memory in use. ENERGY: 2254000 642.9708 1833.8408 1837.6179 105.3503 -213435.4736 18461.0061 0.0000 0.0000 34493.0000 -156061.6875 298.6086 -190554.6875 -155967.9785 298.6345 129.5116 162.8374 561205.7848 -0.2421 -0.1885 PRESSURE: 2255000 -146.644 -98.2385 -117.487 -98.2387 138.116 91.89 -117.487 91.8898 7.4606 GPRESSURE: 2255000 -110.872 -139.792 -145.188 -59.5355 137.308 130.783 -28.735 60.9932 69.9054 PRESSAVG: 2255000 -18.7583 7.44182 0.920766 7.44185 -27.4335 -5.79043 0.92077 -5.79041 55.5198 GPRESSAVG: 2255000 -18.8053 8.08492 0.729846 7.16466 -27.1324 -5.57543 1.61254 -6.0152 55.312 TIMING: 2255000 CPU: 5878.43, 0.00257363/step Wall: 5878.43, 0.00257363/step, 5.53687 hours remaining, 205.941406 MB of memory in use. ENERGY: 2255000 622.9228 1865.5345 1829.7048 114.9029 -213516.7541 18420.8741 0.0000 0.0000 34510.6317 -156152.1834 298.7612 -190662.8151 -156055.7802 298.3443 -0.3556 32.1137 561174.6683 3.1093 3.1248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2255000 WRITING COORDINATES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2256000 -29.644 -71.0324 88.8343 -71.0329 13.8005 50.6934 88.8343 50.6945 -66.1393 GPRESSURE: 2256000 26.8341 -186.997 66.0911 -40.0219 9.48791 34.8609 49.8288 77.7047 -25.1352 PRESSAVG: 2256000 -35.9013 13.4086 20.5063 13.4086 8.9908 -3.08157 20.5062 -3.08154 16.3025 GPRESSAVG: 2256000 -35.8627 12.6753 20.5355 13.7055 9.09126 -3.5063 20.3573 -3.08363 16.0448 TIMING: 2256000 CPU: 5881.02, 0.00259124/step Wall: 5881.02, 0.00259124/step, 5.57404 hours remaining, 205.941406 MB of memory in use. ENERGY: 2256000 641.2094 1942.3374 1847.3323 114.0359 -213222.7277 18255.0961 0.0000 0.0000 34601.5825 -155821.1341 299.5486 -190422.7166 -155725.7841 297.9881 -27.3276 3.7289 563920.2750 -3.5360 -3.5756 LDB: ============= START OF LOAD BALANCING ============== 5885.04 LDB: ============== END OF LOAD BALANCING =============== 5885.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5885.05 LDB: ============= START OF LOAD BALANCING ============== 5885.3 LDB: Largest compute 5785 load 0.027617 is 23.1% of average load 0.119470 LDB: Average compute 0.001375 is 1.2% of average load 0.119470 LDB: TIME 5885.31 LOAD: AVG 0.11947 MAX 0.169248 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 5885.31 LOAD: AVG 0.11947 MAX 0.169248 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: TIME 5885.31 LOAD: AVG 0.11947 MAX 0.169248 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: ============== END OF LOAD BALANCING =============== 5885.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5885.31 PRESSURE: 2257000 -62.096 169.132 41.178 169.132 214.985 -154.507 41.1791 -154.505 -219.763 GPRESSURE: 2257000 -62.6648 146.88 37.5986 222.634 250.8 -104.201 54.3337 -170.499 -155.83 PRESSAVG: 2257000 39.168 7.28303 29.6139 7.28302 2.02501 0.262186 29.6139 0.262185 -25.5134 GPRESSAVG: 2257000 38.7853 7.66993 29.4692 7.04174 1.87673 0.512073 29.6267 0.575553 -25.2485 TIMING: 2257000 CPU: 5883.61, 0.002581/step Wall: 5883.61, 0.002581/step, 5.5513 hours remaining, 205.871094 MB of memory in use. ENERGY: 2257000 682.3616 1943.0875 1829.9339 109.8854 -213025.0782 18247.1294 0.0000 0.0000 34551.3342 -155661.3462 299.1136 -190212.6804 -155570.9221 299.1838 -22.2913 10.7685 562166.2915 5.2265 5.1379 PRESSURE: 2258000 -130.02 104.199 -128.296 104.199 -119.763 -226.945 -128.296 -226.946 -8.73898 GPRESSURE: 2258000 -61.2986 45.8298 -107.408 123.547 -110.203 -279.823 -117.702 -220.567 4.11515 PRESSAVG: 2258000 6.95825 -11.0148 -10.6426 -11.0148 31.1487 13.2778 -10.6426 13.2777 -14.2749 GPRESSAVG: 2258000 6.88588 -10.9357 -10.5736 -11.0966 31.3498 13.3069 -10.872 12.9694 -14.3206 TIMING: 2258000 CPU: 5886.16, 0.00255918/step Wall: 5886.16, 0.00255918/step, 5.50366 hours remaining, 205.871094 MB of memory in use. ENERGY: 2258000 655.1410 1865.7559 1824.5328 100.9707 -212831.0461 18154.6108 0.0000 0.0000 34426.4356 -155803.5992 298.0323 -190230.0349 -155710.9194 298.6788 -86.1741 -55.7954 563943.1241 7.9440 7.9717 PRESSURE: 2259000 266.552 -83.1199 24.5541 -83.1194 19.4434 197.39 24.5554 197.39 192.745 GPRESSURE: 2259000 310.232 -134.193 98.043 -27.4539 47.635 192.76 47.0861 139.378 213.442 PRESSAVG: 2259000 -26.903 -3.55975 -2.44926 -3.55972 5.47486 -4.13155 -2.44926 -4.13154 26.1661 GPRESSAVG: 2259000 -26.8981 -3.56882 -2.26322 -3.69041 5.53314 -4.30907 -2.3946 -4.10439 25.978 TIMING: 2259000 CPU: 5888.74, 0.00257317/step Wall: 5888.74, 0.00257317/step, 5.53304 hours remaining, 205.871094 MB of memory in use. ENERGY: 2259000 638.0040 1876.7633 1854.4864 101.9448 -213159.9262 18345.3183 0.0000 0.0000 34571.8791 -155771.5303 299.2914 -190343.4094 -155678.6160 299.0148 159.5801 190.4364 562570.9481 1.5793 1.5377 PRESSURE: 2260000 -430.887 -223.035 -142.412 -223.036 -257.341 -5.0829 -142.413 -5.08104 1.34436 GPRESSURE: 2260000 -425.329 -171.523 -221.106 -195.629 -213.092 50.8911 -230.359 11.8759 38.2762 PRESSAVG: 2260000 5.73789 3.76055 -14.6206 3.76054 -7.98099 14.1726 -14.6206 14.1726 9.59647 GPRESSAVG: 2260000 5.85318 3.62249 -14.6023 4.22632 -8.22646 14.6367 -14.9613 14.4796 9.47011 TIMING: 2260000 CPU: 5891.32, 0.0025782/step Wall: 5891.32, 0.0025782/step, 5.54313 hours remaining, 205.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260000 610.6273 1933.0031 1856.4236 118.7619 -212629.7529 17761.0645 0.0000 0.0000 34445.5743 -155904.2983 298.1980 -190349.8725 -155801.4750 299.1289 -228.9612 -200.0483 562130.9958 2.4511 2.3656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2260000 WRITING COORDINATES TO RESTART FILE AT STEP 2260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5895.45 LDB: ============== END OF LOAD BALANCING =============== 5895.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5895.45 LDB: ============= START OF LOAD BALANCING ============== 5895.71 LDB: Largest compute 5785 load 0.027001 is 22.6% of average load 0.119475 LDB: Average compute 0.001370 is 1.1% of average load 0.119475 LDB: TIME 5895.71 LOAD: AVG 0.119475 MAX 0.171086 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.996 MB LDB: TIME 5895.71 LOAD: AVG 0.119475 MAX 0.171086 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: TIME 5895.71 LOAD: AVG 0.119475 MAX 0.171086 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: ============== END OF LOAD BALANCING =============== 5895.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5895.72 PRESSURE: 2261000 201.817 -129.404 -91.1139 -129.403 -50.6655 102.789 -91.1149 102.789 -271.614 GPRESSURE: 2261000 197.37 -138.834 -73.5237 -26.6155 -3.80598 114.841 -200.471 181.267 -223.396 PRESSAVG: 2261000 -32.7808 -17.1072 5.23988 -17.1072 2.20601 -31.0841 5.23989 -31.084 36.8019 GPRESSAVG: 2261000 -33.107 -16.5912 4.80071 -17.332 2.29307 -31.2193 5.62522 -31.3242 36.9025 TIMING: 2261000 CPU: 5894.01, 0.00269352/step Wall: 5894.01, 0.00269352/step, 5.79032 hours remaining, 207.675781 MB of memory in use. ENERGY: 2261000 625.4117 1923.4540 1841.4197 112.4877 -212847.8887 18015.2678 0.0000 0.0000 34561.3382 -155768.5096 299.2002 -190329.8477 -155673.1348 299.2366 -40.1542 -9.9437 562219.3272 2.0757 2.0295 PRESSURE: 2262000 -237.791 81.9672 -79.5 81.9686 194.612 -41.135 -79.4998 -41.1358 81.0246 GPRESSURE: 2262000 -164.408 85.2547 -51.5869 72.686 177.893 22.8586 -123.043 -88.4159 115.619 PRESSAVG: 2262000 12.7597 -1.18903 -11.8507 -1.18903 -28.4917 0.766585 -11.8508 0.766522 21.5921 GPRESSAVG: 2262000 12.7928 -0.939049 -12.0638 -1.14936 -28.5247 0.502065 -12.161 1.28218 21.6246 TIMING: 2262000 CPU: 5896.58, 0.00256882/step Wall: 5896.58, 0.00256882/step, 5.52153 hours remaining, 207.746094 MB of memory in use. ENERGY: 2262000 654.3394 1864.7110 1823.2512 107.3246 -212729.2972 18127.6671 0.0000 0.0000 34500.6217 -155651.3821 298.6745 -190152.0038 -155545.9866 299.0200 12.6152 43.0347 562204.1181 1.9534 1.9642 PRESSURE: 2263000 7.6809 -16.4073 -184.376 -16.4068 72.8508 79.0458 -184.376 79.0446 249.771 GPRESSURE: 2263000 64.8176 -19.4753 -136.496 -44.8716 130.325 21.1207 -229.36 157.296 235.795 PRESSAVG: 2263000 -44.9277 -9.2198 -22.9684 -9.21982 20.9804 15.7439 -22.9684 15.7438 33.6117 GPRESSAVG: 2263000 -44.6347 -9.44672 -22.4079 -9.10673 21.1554 16.1615 -23.0247 15.488 33.395 TIMING: 2263000 CPU: 5899.16, 0.00258119/step Wall: 5899.16, 0.00258119/step, 5.5474 hours remaining, 207.746094 MB of memory in use. ENERGY: 2263000 661.2461 1912.3729 1835.4066 102.9882 -213309.8704 18314.5257 0.0000 0.0000 34675.8696 -155807.4613 300.1917 -190483.3309 -155716.2796 299.3198 110.1009 143.6458 561245.2517 3.2215 3.3052 PRESSURE: 2264000 106.797 125.773 42.823 125.775 18.8307 -42.8869 42.8243 -42.8869 -128.089 GPRESSURE: 2264000 174.238 104.928 6.00206 141.87 18.7717 -28.4936 -27.817 -101.219 -89.5233 PRESSAVG: 2264000 13.8291 13.3897 0.634776 13.3897 -4.27184 0.477302 0.634767 0.477329 -8.73402 GPRESSAVG: 2264000 13.7067 13.0831 0.24019 13.5269 -4.25335 0.148732 0.709087 0.103749 -8.70073 TIMING: 2264000 CPU: 5901.73, 0.00257258/step Wall: 5901.73, 0.00257258/step, 5.52818 hours remaining, 207.746094 MB of memory in use. ENERGY: 2264000 630.4791 1905.5146 1833.8683 96.5061 -213051.9552 18209.3968 0.0000 0.0000 34562.3586 -155813.8318 299.2090 -190376.1904 -155723.6454 298.8800 -0.8205 34.4955 562807.6223 0.2744 0.2509 LDB: ============= START OF LOAD BALANCING ============== 5905.75 LDB: ============== END OF LOAD BALANCING =============== 5905.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5905.76 LDB: ============= START OF LOAD BALANCING ============== 5906.01 LDB: Largest compute 5785 load 0.027513 is 23.0% of average load 0.119585 LDB: Average compute 0.001370 is 1.1% of average load 0.119585 LDB: TIME 5906.02 LOAD: AVG 0.119585 MAX 0.172916 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 5906.02 LOAD: AVG 0.119585 MAX 0.172916 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 5906.02 LOAD: AVG 0.119585 MAX 0.172916 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: ============== END OF LOAD BALANCING =============== 5906.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5906.02 PRESSURE: 2265000 -280.162 -109.4 -1.90465 -109.401 -195.607 -146.095 -1.90545 -146.093 -420.901 GPRESSURE: 2265000 -315.429 -161.049 69.6534 -49.8969 -110.963 -90.1433 76.6383 -161.169 -380.771 PRESSAVG: 2265000 -35.4638 -41.1488 -2.51286 -41.1488 11.4438 30.3516 -2.51286 30.3515 21.9623 GPRESSAVG: 2265000 -35.5755 -40.9615 -2.58529 -41.2978 11.2584 29.8947 -2.57843 30.398 21.9909 TIMING: 2265000 CPU: 5904.31, 0.00257935/step Wall: 5904.31, 0.00257935/step, 5.54201 hours remaining, 204.523438 MB of memory in use. ENERGY: 2265000 685.4746 1922.8340 1850.8765 101.8230 -212792.0414 17890.2503 0.0000 0.0000 34602.8485 -155737.9345 299.5595 -190340.7830 -155649.8954 299.6941 -298.8898 -269.0541 563507.5948 -0.6859 -0.7754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2265000 WRITING COORDINATES TO RESTART FILE AT STEP 2265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2266000 73.8727 -80.1083 -81.5321 -80.1082 104.066 -16.2883 -81.5325 -16.2882 -100.377 GPRESSURE: 2266000 103.782 -3.22672 -37.2278 -115.599 160.677 45.8443 -109.223 -48.4391 -91.5349 PRESSAVG: 2266000 4.02708 17.7915 7.60793 17.7915 9.32943 3.23075 7.60789 3.23081 1.57957 GPRESSAVG: 2266000 3.92069 17.5568 7.67376 17.4258 9.1955 3.28489 7.47827 3.29044 1.80154 TIMING: 2266000 CPU: 5906.9, 0.00259066/step Wall: 5906.9, 0.00259066/step, 5.5656 hours remaining, 204.523438 MB of memory in use. ENERGY: 2266000 654.5494 1838.2939 1834.3547 101.8733 -212572.9344 18107.3482 0.0000 0.0000 34600.9117 -155435.6032 299.5428 -190036.5149 -155343.9007 299.6506 25.8536 57.6414 562048.4877 4.9787 4.9726 PRESSURE: 2267000 0.902659 58.9627 -62.0062 58.9637 -8.85252 -77.9809 -62.0056 -77.9808 -151.508 GPRESSURE: 2267000 39.1551 -3.02885 -29.3099 43.5476 15.2654 -143.12 -64.1972 -94.6416 -120.458 PRESSAVG: 2267000 50.2289 -3.95664 -15.967 -3.95665 0.745293 -10.7195 -15.967 -10.7195 -60.065 GPRESSAVG: 2267000 50.5532 -4.3548 -16.2078 -3.72692 0.716572 -10.7258 -16.194 -10.7869 -60.3029 TIMING: 2267000 CPU: 5909.47, 0.00257169/step Wall: 5909.47, 0.00257169/step, 5.52413 hours remaining, 204.523438 MB of memory in use. ENERGY: 2267000 620.9732 1880.2996 1839.1033 105.3335 -212659.1205 18058.7479 0.0000 0.0000 34376.4696 -155778.1934 297.5997 -190154.6630 -155680.7961 299.4174 -53.1525 -22.0126 563519.0140 -3.0303 -3.0111 PRESSURE: 2268000 -115.799 -26.1932 3.07606 -26.1933 -180.225 127.531 3.07592 127.53 96.0519 GPRESSURE: 2268000 -78.4417 10.7792 -28.1306 -105.352 -133.234 123.197 7.53691 169.918 111.506 PRESSAVG: 2268000 36.737 11.6009 28.91 11.6009 1.23966 9.41415 28.91 9.41408 -37.9868 GPRESSAVG: 2268000 36.6714 11.5232 28.831 11.5274 1.43995 9.28427 28.8608 9.60584 -37.7701 TIMING: 2268000 CPU: 5912.05, 0.00257509/step Wall: 5912.05, 0.00257509/step, 5.53072 hours remaining, 204.648438 MB of memory in use. ENERGY: 2268000 628.2831 1904.0878 1868.0178 109.9901 -212889.2235 18133.4337 0.0000 0.0000 34428.2711 -155817.1398 298.0482 -190245.4109 -155725.9200 299.2145 -66.6575 -33.3897 563227.8949 -0.0034 0.1138 LDB: ============= START OF LOAD BALANCING ============== 5916.07 LDB: ============== END OF LOAD BALANCING =============== 5916.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5916.07 LDB: ============= START OF LOAD BALANCING ============== 5916.33 LDB: Largest compute 5785 load 0.027141 is 22.7% of average load 0.119593 LDB: Average compute 0.001370 is 1.1% of average load 0.119593 LDB: TIME 5916.33 LOAD: AVG 0.119593 MAX 0.172156 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.551 MB LDB: TIME 5916.33 LOAD: AVG 0.119593 MAX 0.172156 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.66 MB LDB: TIME 5916.33 LOAD: AVG 0.119593 MAX 0.172156 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5916.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5916.34 PRESSURE: 2269000 30.4483 155.234 24.4682 155.234 202.715 37.747 24.4689 37.7461 87.8369 GPRESSURE: 2269000 65.1856 166.773 -27.4796 125.24 218.37 85.3072 8.2562 118.722 147.862 PRESSAVG: 2269000 38.0402 30.7314 18.4248 30.7314 -19.1368 -6.05134 18.4248 -6.05136 -27.899 GPRESSAVG: 2269000 37.8158 30.7984 18.4559 30.626 -18.7859 -6.1064 18.716 -5.8769 -27.9731 TIMING: 2269000 CPU: 5914.63, 0.00258331/step Wall: 5914.63, 0.00258331/step, 5.54765 hours remaining, 204.589844 MB of memory in use. ENERGY: 2269000 663.1438 1872.3734 1857.6862 102.8503 -213229.1607 18327.2447 0.0000 0.0000 34612.6551 -155793.2073 299.6444 -190405.8624 -155701.2904 299.3362 107.0002 143.8060 560352.1876 -2.9985 -2.9811 PRESSURE: 2270000 78.2741 65.7182 0.805233 65.7172 7.51992 -108.38 0.806608 -108.38 -108.815 GPRESSURE: 2270000 145.829 56.4681 -79.5333 21.2695 -32.3051 -125.911 -18.3478 -114.474 -40.729 PRESSAVG: 2270000 -12.8912 1.59886 24.6389 1.59888 8.7314 -14.6113 24.6389 -14.6114 14.8624 GPRESSAVG: 2270000 -12.5371 1.74647 24.517 1.52661 8.42291 -14.6101 24.3252 -14.9643 14.7285 TIMING: 2270000 CPU: 5917.22, 0.00258888/step Wall: 5917.22, 0.00258888/step, 5.5589 hours remaining, 204.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270000 628.4429 1931.6682 1835.9977 109.8512 -212449.5723 18022.6519 0.0000 0.0000 34539.3060 -155381.6544 299.0094 -189920.9604 -155287.1438 299.4805 -7.6738 24.2650 561970.9118 3.5675 3.5381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2270000 WRITING COORDINATES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2271000 -67.55 -163.816 26.6557 -163.816 -70.8246 -32.3937 26.655 -32.3941 161.254 GPRESSURE: 2271000 -64.7362 -73.4973 127.141 -216.641 -10.9015 8.15264 -44.2395 -49.9621 193.997 PRESSAVG: 2271000 -27.2725 -12.8128 14.5049 -12.8128 31.9823 35.6046 14.5049 35.6045 3.23198 GPRESSAVG: 2271000 -27.4566 -12.9499 14.5131 -12.8726 32.0841 36.1426 14.2856 35.5736 3.13404 TIMING: 2271000 CPU: 5919.81, 0.00259167/step Wall: 5919.81, 0.00259167/step, 5.56418 hours remaining, 204.792969 MB of memory in use. ENERGY: 2271000 639.4374 1836.5835 1813.9855 106.2113 -213156.4454 18486.5907 0.0000 0.0000 34519.2699 -155754.3671 298.8360 -190273.6370 -155659.0925 299.5954 7.6265 39.4532 562230.6927 2.6473 2.5872 PRESSURE: 2272000 223.348 -234.573 17.1094 -234.573 -133.775 152.278 17.1091 152.276 -303.39 GPRESSURE: 2272000 233.254 -296.901 18.8052 -109.173 -66.897 159.852 1.3271 113.5 -282.244 PRESSAVG: 2272000 43.427 -10.4345 30.1427 -10.4345 -8.93283 0.93096 30.1427 0.930971 -35.9433 GPRESSAVG: 2272000 43.5205 -10.7883 29.9162 -10.3695 -9.13511 0.672776 30.583 1.05111 -35.9117 TIMING: 2272000 CPU: 5922.39, 0.00257306/step Wall: 5922.39, 0.00257306/step, 5.52351 hours remaining, 204.792969 MB of memory in use. ENERGY: 2272000 641.2026 1850.0664 1855.7081 107.5396 -212847.4070 18046.3676 0.0000 0.0000 34427.4877 -155919.0350 298.0414 -190346.5227 -155822.7827 299.2895 -71.2721 -38.6288 561751.1927 -0.4830 -0.5088 LDB: ============= START OF LOAD BALANCING ============== 5926.41 LDB: ============== END OF LOAD BALANCING =============== 5926.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5926.41 LDB: ============= START OF LOAD BALANCING ============== 5926.67 LDB: Largest compute 5785 load 0.028638 is 24.0% of average load 0.119497 LDB: Average compute 0.001368 is 1.1% of average load 0.119497 LDB: TIME 5926.67 LOAD: AVG 0.119497 MAX 0.169849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.895 MB LDB: TIME 5926.67 LOAD: AVG 0.119497 MAX 0.169849 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: TIME 5926.67 LOAD: AVG 0.119497 MAX 0.169849 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5926.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5926.68 PRESSURE: 2273000 -156.027 34.1448 158.425 34.1451 -194.161 127.36 158.425 127.36 71.1448 GPRESSURE: 2273000 -123.906 41.0999 152.596 51.6925 -150.863 110.758 89.8826 108.382 93.7315 PRESSAVG: 2273000 37.7941 -7.71794 18.4417 -7.71791 -40.7068 5.73758 18.4417 5.73756 -0.817913 GPRESSAVG: 2273000 37.3833 -7.58322 18.2189 -7.59637 -40.8675 5.20393 18.4592 5.85197 -0.784895 TIMING: 2273000 CPU: 5924.97, 0.00258332/step Wall: 5924.97, 0.00258332/step, 5.5448 hours remaining, 204.589844 MB of memory in use. ENERGY: 2273000 615.4433 1872.5281 1814.1907 111.3578 -212873.1614 17986.1383 0.0000 0.0000 34437.9690 -156035.5342 298.1321 -190473.5032 -155947.6454 298.4066 -93.0146 -60.3457 561789.0907 -1.2435 -1.4230 PRESSURE: 2274000 -18.6565 -220.991 22.7337 -220.991 89.9837 -61.0831 22.7337 -61.0822 -29.7845 GPRESSURE: 2274000 -47.6334 -241.348 58.7527 -136.634 134.096 -49.2707 22.1122 -154.912 55.9162 PRESSAVG: 2274000 20.2149 -1.10378 -3.932 -1.10379 -30.3305 -4.67087 -3.93205 -4.67085 14.248 GPRESSAVG: 2274000 20.2523 -1.30131 -3.80357 -1.03521 -30.0478 -4.66113 -3.79688 -4.31063 14.2825 TIMING: 2274000 CPU: 5927.54, 0.00256718/step Wall: 5927.54, 0.00256718/step, 5.50945 hours remaining, 204.589844 MB of memory in use. ENERGY: 2274000 646.6397 1831.2743 1796.5837 107.0503 -213191.7905 18329.3493 0.0000 0.0000 34476.8954 -156003.9978 298.4691 -190480.8932 -155905.9567 298.1935 13.8475 47.4595 563643.2285 1.3775 1.4957 PRESSURE: 2275000 56.2636 -53.3902 127.401 -53.3898 -259.132 2.75953 127.401 2.75819 -150.464 GPRESSURE: 2275000 44.3319 -64.3767 108.689 -43.7128 -214.996 -21.8377 46.9743 12.0585 -75.8518 PRESSAVG: 2275000 -4.86403 -5.97018 -19.4401 -5.97019 15.3077 1.19491 -19.4401 1.19488 -13.2266 GPRESSAVG: 2275000 -4.96292 -5.96219 -19.3705 -6.20099 15.291 1.50792 -19.7994 1.12078 -13.03 TIMING: 2275000 CPU: 5930.12, 0.00258061/step Wall: 5930.12, 0.00258061/step, 5.53755 hours remaining, 204.589844 MB of memory in use. ENERGY: 2275000 647.0854 1852.6462 1814.0111 96.5886 -213098.3364 18192.7343 0.0000 0.0000 34380.2598 -156115.0110 297.6326 -190495.2708 -156020.9052 298.0161 -117.7776 -82.1718 562502.6574 -0.9277 -0.9007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2275000 WRITING VELOCITIES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2275000 WRITING COORDINATES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2276000 134.436 87.3833 227.315 87.3848 -26.8152 19.1789 227.315 19.1794 125.465 GPRESSURE: 2276000 153.921 139.249 299.973 40.9953 47.9681 -28.2864 143.21 67.7809 126.362 PRESSAVG: 2276000 -5.71717 -8.33928 13.4644 -8.33929 1.63861 20.9507 13.4644 20.9507 7.39856 GPRESSAVG: 2276000 -5.39209 -8.06434 14.3211 -8.56402 1.54436 20.68 13.1645 20.589 7.44572 TIMING: 2276000 CPU: 5932.78, 0.00265986/step Wall: 5932.78, 0.00265986/step, 5.70687 hours remaining, 204.589844 MB of memory in use. ENERGY: 2276000 617.5656 1877.6379 1843.7775 103.2492 -213364.4913 18341.2992 0.0000 0.0000 34386.7025 -156194.2594 297.6883 -190580.9619 -156102.7423 297.8647 77.6952 109.4168 561151.5532 1.1067 1.1993 LDB: ============= START OF LOAD BALANCING ============== 5936.8 LDB: ============== END OF LOAD BALANCING =============== 5936.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5936.81 LDB: ============= START OF LOAD BALANCING ============== 5937.06 LDB: Largest compute 5785 load 0.025862 is 21.6% of average load 0.119481 LDB: Average compute 0.001372 is 1.1% of average load 0.119481 LDB: TIME 5937.07 LOAD: AVG 0.119481 MAX 0.165558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.988 MB LDB: TIME 5937.07 LOAD: AVG 0.119481 MAX 0.165558 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.008 MB LDB: TIME 5937.07 LOAD: AVG 0.119481 MAX 0.165558 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5937.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5937.07 PRESSURE: 2277000 218.455 60.0254 -34.9812 60.0255 281.229 21.4828 -34.981 21.4836 -49.9175 GPRESSURE: 2277000 229.796 87.096 -60.7263 21.3723 296.485 26.0921 52.0363 24.0122 27.6625 PRESSAVG: 2277000 -28.1214 27.1501 0.160771 27.1501 2.92482 18.5542 0.160783 18.5543 26.1436 GPRESSAVG: 2277000 -27.89 27.0314 -0.883316 27.609 2.73754 18.1331 0.812727 18.1633 26.28 TIMING: 2277000 CPU: 5935.37, 0.00258846/step Wall: 5935.37, 0.00258846/step, 5.55296 hours remaining, 206.886719 MB of memory in use. ENERGY: 2277000 637.3488 1879.6861 1838.6633 104.2911 -213469.7381 18600.5500 0.0000 0.0000 34584.0369 -155825.1620 299.3967 -190409.1989 -155729.6580 298.4989 149.9224 184.6479 563285.4429 0.3157 0.3758 PRESSURE: 2278000 -23.4777 75.5337 -127.551 75.5337 -268.172 72.7259 -127.551 72.7266 -183.937 GPRESSURE: 2278000 23.9626 5.84171 -77.5788 107.483 -259.858 132.396 -170.707 78.2569 -136.562 PRESSAVG: 2278000 -9.48692 8.41096 30.3853 8.41099 -12.8681 27.6407 30.3853 27.6407 17.2321 GPRESSAVG: 2278000 -9.57038 8.44333 30.9507 8.13083 -12.7259 27.8536 29.8704 27.9062 17.08 TIMING: 2278000 CPU: 5937.95, 0.00258129/step Wall: 5937.95, 0.00258129/step, 5.53687 hours remaining, 207.171875 MB of memory in use. ENERGY: 2278000 606.9069 1792.6323 1835.3909 105.8872 -213105.1336 18125.1809 0.0000 0.0000 34416.9005 -156222.2349 297.9498 -190639.1354 -156133.2910 298.3524 -158.5290 -124.1523 563319.3723 -1.7077 -1.7388 PRESSURE: 2279000 127.148 -37.9595 -109.859 -37.9587 31.6875 0.535291 -109.859 0.536033 -202.885 GPRESSURE: 2279000 183.991 -52.7698 -144.887 -31.7707 34.6374 13.4234 6.81473 -16.7699 -172.935 PRESSAVG: 2279000 10.8271 40.4388 -17.9008 40.4388 -21.9985 -20.8895 -17.9009 -20.8895 5.59715 GPRESSAVG: 2279000 10.9012 40.3155 -18.4489 40.2343 -22.1122 -20.6949 -17.3159 -21.1243 5.50031 TIMING: 2279000 CPU: 5940.54, 0.00259038/step Wall: 5940.54, 0.00259038/step, 5.55565 hours remaining, 207.171875 MB of memory in use. ENERGY: 2279000 664.5580 1878.4555 1822.5420 109.8719 -212869.1620 18235.7222 0.0000 0.0000 34545.7819 -155612.2305 299.0655 -190158.0123 -155521.4588 298.4696 -14.6830 15.2313 563571.5888 -1.8581 -1.9036 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2280000 WRITING COORDINATES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2280000 37.5942 -144.508 62.0936 -144.507 -46.3971 -144.039 62.094 -144.04 15.5997 GPRESSURE: 2280000 98.0085 -117.502 88.3277 -137.541 10.9902 -212.597 35.213 -74.5917 -5.56445 PRESSAVG: 2280000 16.5119 -7.37756 9.1594 -7.37753 1.60343 -36.7157 9.15939 -36.7157 -13.6508 GPRESSAVG: 2280000 16.5785 -7.45558 9.72241 -7.26528 1.66108 -37.4155 8.44517 -36.1605 -13.7131 TIMING: 2280000 CPU: 5943.13, 0.0025931/step Wall: 5943.13, 0.0025931/step, 5.56077 hours remaining, 207.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280000 616.4669 1885.8120 1833.6754 100.5610 -212677.4597 18186.4620 0.0000 0.0000 34415.8269 -155638.6556 297.9405 -190054.4825 -155538.2762 299.8612 2.2656 34.4781 563559.2657 1.4882 1.5088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2280000 LDB: ============= START OF LOAD BALANCING ============== 5947.16 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5947.16 LDB: =============== DONE WITH MIGRATION ================ 5947.16 LDB: ============= START OF LOAD BALANCING ============== 5947.42 LDB: Largest compute 5785 load 0.027847 is 23.3% of average load 0.119492 LDB: Average compute 0.001369 is 1.1% of average load 0.119492 LDB: TIME 5947.42 LOAD: AVG 0.119492 MAX 0.164781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.008 MB LDB: TIME 5947.42 LOAD: AVG 0.119492 MAX 0.164781 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.012 MB LDB: TIME 5947.42 LOAD: AVG 0.119492 MAX 0.164781 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.012 MB LDB: ============== END OF LOAD BALANCING =============== 5947.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5947.43 PRESSURE: 2281000 -98.2001 -98.5461 57.5637 -98.546 -32.1707 -21.0694 57.5632 -21.0688 25.3947 GPRESSURE: 2281000 -52.4593 -136.498 106.764 -2.81781 -1.51879 -12.3619 -10.2538 -7.51177 39.3627 PRESSAVG: 2281000 -2.30463 -0.769497 24.5297 -0.769482 17.7032 -27.7819 24.5297 -27.7819 -4.17936 GPRESSAVG: 2281000 -2.10699 -0.737831 24.0998 -1.17702 17.7918 -27.3102 25.1557 -27.9566 -4.30428 TIMING: 2281000 CPU: 5945.72, 0.00259173/step Wall: 5945.72, 0.00259173/step, 5.55709 hours remaining, 206.074219 MB of memory in use. ENERGY: 2281000 626.3921 1912.9742 1847.4871 112.7308 -212997.3033 18198.0953 0.0000 0.0000 34573.2747 -155726.3491 299.3035 -190299.6238 -155638.9423 299.0803 -34.9921 -4.8718 563142.3304 3.7397 3.7935 PRESSURE: 2282000 138.38 14.2147 -27.6146 14.2143 -261.321 -31.7885 -27.6158 -31.7899 -60.4683 GPRESSURE: 2282000 163.96 24.8978 79.6588 17.6552 -180.417 -86.8368 -31.8098 22.6938 -49.6173 PRESSAVG: 2282000 -25.8759 -19.1354 10.2293 -19.1354 35.2261 -33.7066 10.2294 -33.7065 -11.4575 GPRESSAVG: 2282000 -25.9638 -18.9639 10.4722 -19.0541 35.3545 -34.2155 9.76728 -33.4223 -11.376 TIMING: 2282000 CPU: 5948.29, 0.00256639/step Wall: 5948.29, 0.00256639/step, 5.50205 hours remaining, 206.074219 MB of memory in use. ENERGY: 2282000 641.6392 1889.7142 1848.6920 100.6564 -212733.0479 18093.4336 0.0000 0.0000 34570.7640 -155588.1484 299.2818 -190158.9124 -155497.2214 299.2660 -61.1365 -22.0248 562638.1299 -0.7024 -0.6617 PRESSURE: 2283000 66.0022 0.435394 -38.6919 0.435763 204.979 -19.8742 -38.6917 -19.8749 -198.016 GPRESSURE: 2283000 161.673 -27.0361 -7.12405 8.87307 169.699 43.5369 -74.5659 -81.983 -149.535 PRESSAVG: 2283000 34.3098 15.4376 32.761 15.4376 17.1166 5.83963 32.7609 5.83968 -39.2764 GPRESSAVG: 2283000 34.1219 15.9254 32.747 15.3254 16.9723 5.84981 33.049 5.59486 -38.874 TIMING: 2283000 CPU: 5950.86, 0.00257542/step Wall: 5950.86, 0.00257542/step, 5.5207 hours remaining, 206.074219 MB of memory in use. ENERGY: 2283000 654.5921 1891.4679 1854.5073 110.7762 -213097.0154 18368.6456 0.0000 0.0000 34413.6313 -155803.3950 297.9215 -190217.0263 -155716.5405 299.6547 24.3219 60.6122 562929.2382 4.0500 4.0734 PRESSURE: 2284000 180.828 -176.167 -65.8113 -176.168 55.595 -56.4671 -65.8113 -56.4685 202.542 GPRESSURE: 2284000 231.511 -183.605 -110.461 -98.6655 71.0296 10.5042 16.2199 -31.5667 229.778 PRESSAVG: 2284000 20.0217 7.70491 19.3593 7.70488 6.61342 15.2656 19.3593 15.2656 -14.6164 GPRESSAVG: 2284000 20.0477 7.50055 19.1974 8.07167 6.83057 15.6754 19.44 15.085 -14.7609 TIMING: 2284000 CPU: 5953.44, 0.00257553/step Wall: 5953.44, 0.00257553/step, 5.52022 hours remaining, 206.074219 MB of memory in use. ENERGY: 2284000 622.9964 1909.2756 1813.4977 109.5142 -213177.9936 18376.5906 0.0000 0.0000 34433.2363 -155912.8829 298.0912 -190346.1192 -155828.5341 298.5297 146.3219 177.4395 562007.6387 4.0062 4.0391 LDB: ============= START OF LOAD BALANCING ============== 5957.46 LDB: ============== END OF LOAD BALANCING =============== 5957.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5957.46 LDB: ============= START OF LOAD BALANCING ============== 5957.72 LDB: Largest compute 5785 load 0.028952 is 24.2% of average load 0.119475 LDB: Average compute 0.001369 is 1.1% of average load 0.119475 LDB: TIME 5957.72 LOAD: AVG 0.119475 MAX 0.168318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.25 MB LDB: TIME 5957.72 LOAD: AVG 0.119475 MAX 0.168318 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: TIME 5957.72 LOAD: AVG 0.119475 MAX 0.168318 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5957.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5957.73 PRESSURE: 2285000 17.1161 -12.1249 17.0644 -12.1254 -139.298 139.509 17.0647 139.508 61.2724 GPRESSURE: 2285000 54.647 30.0969 35.3664 -4.19449 -85.4489 152.947 36.6624 175.386 75.6775 PRESSAVG: 2285000 -6.52935 25.5196 -4.82093 25.5196 -0.725186 5.28804 -4.82089 5.28794 -9.92124 GPRESSAVG: 2285000 -6.26459 24.9277 -4.86808 25.7175 -1.17571 4.8556 -4.76981 5.73288 -9.82892 TIMING: 2285000 CPU: 5956.02, 0.00258223/step Wall: 5956.02, 0.00258223/step, 5.53386 hours remaining, 207.601562 MB of memory in use. ENERGY: 2285000 598.4061 1842.6245 1856.6334 112.1338 -212856.8214 18132.7943 0.0000 0.0000 34638.0715 -155676.1578 299.8644 -190314.2293 -155583.3837 299.4915 -20.3033 14.9585 563255.8894 -5.7253 -5.7564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2285000 WRITING COORDINATES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2286000 -191.919 65.8958 -196.182 65.896 182.651 147.734 -196.182 147.736 87.3013 GPRESSURE: 2286000 -140.383 144.11 -152.84 -34.6399 239.139 169.104 -150.89 163.653 76.1423 PRESSAVG: 2286000 5.80291 6.28978 4.44131 6.28984 -2.44531 8.58029 4.44132 8.5803 7.56091 GPRESSAVG: 2286000 5.74398 7.28654 4.82137 5.66948 -2.12466 8.57642 4.01606 8.32842 7.53308 TIMING: 2286000 CPU: 5958.62, 0.00260061/step Wall: 5958.62, 0.00260061/step, 5.57253 hours remaining, 207.886719 MB of memory in use. ENERGY: 2286000 664.0319 1849.1963 1828.2479 118.1178 -212917.0627 18236.8968 0.0000 0.0000 34624.0668 -155596.5053 299.7432 -190220.5721 -155503.2638 298.6376 26.0109 58.2995 561059.0885 3.6395 3.7175 PRESSURE: 2287000 -273.605 -107.726 -147.792 -107.725 -319.698 69.7922 -147.791 69.7927 -100.807 GPRESSURE: 2287000 -226.44 -167.468 -186.878 -43.1621 -294.4 -18.7179 -114.297 103.612 -57.2746 PRESSAVG: 2287000 -18.8958 21.9089 14.1587 21.9089 -29.7512 -28.4533 14.1587 -28.4532 41.8238 GPRESSAVG: 2287000 -18.996 21.7141 13.6261 22.2994 -29.8589 -28.7394 14.4005 -28.1653 42.1509 TIMING: 2287000 CPU: 5961.19, 0.00257223/step Wall: 5961.19, 0.00257223/step, 5.511 hours remaining, 207.886719 MB of memory in use. ENERGY: 2287000 663.6088 1881.9711 1801.3970 113.6438 -212645.8706 17735.0282 0.0000 0.0000 34717.9774 -155732.2443 300.5562 -190450.2218 -155647.6460 298.9987 -231.3701 -192.7046 562177.3096 -2.2744 -2.2347 PRESSURE: 2288000 5.79969 -18.9615 -166.501 -18.9616 13.6382 75.9103 -166.501 75.9101 -112.916 GPRESSURE: 2288000 36.2301 -33.6058 -159.157 -17.7936 62.827 17.4067 -199.946 65.5907 -98.3921 PRESSAVG: 2288000 25.7638 -22.8793 6.73217 -22.8793 -44.2159 16.0312 6.73217 16.0312 12.0116 GPRESSAVG: 2288000 25.623 -22.5927 7.33263 -23.2271 -44.0609 16.2076 6.5887 15.585 12.16 TIMING: 2288000 CPU: 5963.76, 0.00256211/step Wall: 5963.76, 0.00256211/step, 5.48861 hours remaining, 207.886719 MB of memory in use. ENERGY: 2288000 657.7490 1870.4487 1790.9805 111.8415 -212706.9442 18117.8647 0.0000 0.0000 34510.5325 -155647.5273 298.7603 -190158.0598 -155556.8021 299.1613 -31.1595 0.2217 561371.6924 -2.1468 -2.0926 LDB: ============= START OF LOAD BALANCING ============== 5967.77 LDB: ============== END OF LOAD BALANCING =============== 5967.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5967.78 LDB: ============= START OF LOAD BALANCING ============== 5968.03 LDB: Largest compute 5785 load 0.027087 is 22.7% of average load 0.119517 LDB: Average compute 0.001360 is 1.1% of average load 0.119517 LDB: TIME 5968.04 LOAD: AVG 0.119517 MAX 0.168153 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 5968.04 LOAD: AVG 0.119517 MAX 0.168153 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 5968.04 LOAD: AVG 0.119517 MAX 0.168153 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5968.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5968.04 PRESSURE: 2289000 28.2701 -131.533 148.433 -131.532 -15.4592 107.715 148.433 107.716 124.001 GPRESSURE: 2289000 54.65 -159.561 129.342 -134.552 13.569 88.3411 130.349 98.3328 168.942 PRESSAVG: 2289000 20.7725 -13.8515 -11.8371 -13.8515 -6.8427 10.0806 -11.8371 10.0806 -8.9979 GPRESSAVG: 2289000 21.1305 -14.5589 -12.3005 -13.6856 -6.64756 10.0002 -11.511 10.2223 -9.17811 TIMING: 2289000 CPU: 5966.33, 0.00257654/step Wall: 5966.33, 0.00257654/step, 5.5188 hours remaining, 205.613281 MB of memory in use. ENERGY: 2289000 621.3996 1853.1320 1841.9467 122.5697 -212939.1469 18201.7099 0.0000 0.0000 34515.6980 -155782.6910 298.8051 -190298.3891 -155689.8960 299.7109 45.6041 79.0537 560040.0146 1.6440 1.7683 PRESSURE: 2290000 -368.071 113.398 -175.879 113.398 199.369 128.994 -175.879 128.994 -250.577 GPRESSURE: 2290000 -276.298 100.022 -139.935 198.135 192.223 168.376 -82.211 92.7705 -239.878 PRESSAVG: 2290000 -6.17928 12.4192 -0.181045 12.4191 0.412092 2.02074 -0.181057 2.02079 12.8572 GPRESSAVG: 2290000 -6.05367 12.7825 -0.274922 12.6691 0.204661 1.85593 -0.226866 2.52798 12.9634 TIMING: 2290000 CPU: 5968.9, 0.00256639/step Wall: 5968.9, 0.00256639/step, 5.49635 hours remaining, 206.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290000 641.6290 1885.0097 1824.1208 103.7393 -213097.0165 18085.2024 0.0000 0.0000 34620.5894 -155936.7259 299.7131 -190557.3152 -155846.6641 298.5132 -139.7594 -107.9845 561606.0545 2.3634 2.3715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2290000 WRITING COORDINATES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2291000 254.899 -65.1899 -85.0975 -65.1899 183.397 27.4896 -85.097 27.491 -86.5202 GPRESSURE: 2291000 266.868 -59.84 -173.36 -101.749 207.684 14.4315 -21.8958 58.3702 -25.2651 PRESSAVG: 2291000 15.9064 30.0756 -25.9472 30.0757 -9.4245 45.1492 -25.9472 45.1492 -2.16418 GPRESSAVG: 2291000 15.8459 30.0841 -25.8021 29.7051 -9.16261 45.0531 -25.9534 44.2644 -2.23945 TIMING: 2291000 CPU: 5973.37, 0.00446832/step Wall: 5973.37, 0.00446832/step, 9.5684 hours remaining, 206.019531 MB of memory in use. ENERGY: 2291000 624.5951 1867.6247 1830.2721 95.6212 -212995.5969 18386.2793 0.0000 0.0000 34688.1422 -155503.0623 300.2979 -190191.2044 -155400.6133 298.9188 117.2586 149.7622 561727.1652 1.4393 1.4813 PRESSURE: 2292000 -186.635 -95.2406 -34.3815 -95.2417 -99.6777 -85.9812 -34.3809 -85.9801 -184.552 GPRESSURE: 2292000 -149.89 -6.39849 -51.9617 -114.262 -82.0392 -106.62 -17.8146 -112.639 -144.377 PRESSAVG: 2292000 -4.33773 -26.1245 -28.5988 -26.1245 -0.68193 -27.8491 -28.5988 -27.8491 11.8492 GPRESSAVG: 2292000 -4.25166 -25.7132 -28.7078 -26.077 -0.635872 -27.7721 -28.7004 -27.558 11.9595 TIMING: 2292000 CPU: 5975.95, 0.0025829/step Wall: 5975.95, 0.0025829/step, 5.53027 hours remaining, 206.019531 MB of memory in use. ENERGY: 2292000 617.1229 1866.2798 1832.2703 122.4967 -212488.5188 17827.3963 0.0000 0.0000 34662.7481 -155560.2046 300.0781 -190222.9528 -155454.8694 300.0251 -156.9549 -125.4356 563040.2776 2.2765 2.3573 LDB: ============= START OF LOAD BALANCING ============== 5979.97 LDB: ============== END OF LOAD BALANCING =============== 5979.97 LDB: =============== DONE WITH MIGRATION ================ 5979.97 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5980.23 LDB: Largest compute 5785 load 0.025034 is 20.9% of average load 0.119588 LDB: Average compute 0.001364 is 1.1% of average load 0.119588 LDB: TIME 5980.24 LOAD: AVG 0.119588 MAX 0.164208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.078 MB LDB: TIME 5980.24 LOAD: AVG 0.119588 MAX 0.164208 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.082 MB LDB: TIME 5980.24 LOAD: AVG 0.119588 MAX 0.164208 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5980.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5980.24 PRESSURE: 2293000 -159.302 181.747 -71.9083 181.747 -261.254 -9.06543 -71.9092 -9.06387 -87.5817 GPRESSURE: 2293000 -114.674 122.266 6.14334 211.725 -187.111 38.8419 -10.8544 7.70762 -105.814 PRESSAVG: 2293000 51.8835 -8.74586 -21.9101 -8.74586 -31.1313 -16.9848 -21.9101 -16.9848 -16.2866 GPRESSAVG: 2293000 52.0323 -9.31051 -22.0198 -8.70418 -30.9136 -16.9135 -21.9306 -17.2103 -16.3757 TIMING: 2293000 CPU: 5978.53, 0.00258296/step Wall: 5978.53, 0.00258296/step, 5.52969 hours remaining, 205.871094 MB of memory in use. ENERGY: 2293000 641.7540 1847.2382 1856.8518 104.7646 -212594.6311 17849.2949 0.0000 0.0000 34560.9998 -155733.7278 299.1972 -190294.7276 -155632.7869 299.6723 -169.3791 -135.8663 563032.8023 1.4885 1.5810 PRESSURE: 2294000 13.1276 -207.413 169.627 -207.413 8.19621 102.024 169.627 102.025 36.8107 GPRESSURE: 2294000 33.7712 -272.94 108.752 -174.027 26.1051 54.9313 264.434 125.532 79.1049 PRESSAVG: 2294000 -13.563 -17.5687 10.3511 -17.5687 7.7562 8.76059 10.3511 8.76062 0.835496 GPRESSAVG: 2294000 -13.509 -17.4788 10.7841 -17.3758 7.69341 8.49578 9.99205 9.09009 1.00443 TIMING: 2294000 CPU: 5981.1, 0.0025677/step Wall: 5981.1, 0.0025677/step, 5.4963 hours remaining, 205.871094 MB of memory in use. ENERGY: 2294000 646.6097 1932.7377 1814.2049 98.7815 -212985.7767 18117.8272 0.0000 0.0000 34576.1650 -155799.4507 299.3285 -190375.6157 -155702.0152 298.8540 19.3782 46.3270 561672.3963 -1.6571 -1.6037 PRESSURE: 2295000 101.897 93.2693 -128.961 93.2689 -28.3758 47.2326 -128.962 47.2319 207.502 GPRESSURE: 2295000 150.774 73.757 -180.529 96.4276 -13.2679 48.201 -42.867 11.3188 238.84 PRESSAVG: 2295000 6.86124 -12.8369 -19.2006 -12.8369 -1.03822 1.91157 -19.2005 1.91161 -1.61878 GPRESSAVG: 2295000 6.81791 -12.534 -19.9044 -13.3678 -0.848459 2.1798 -19.0641 1.89986 -1.62094 TIMING: 2295000 CPU: 5983.67, 0.00257054/step Wall: 5983.67, 0.00257054/step, 5.50168 hours remaining, 205.871094 MB of memory in use. ENERGY: 2295000 666.7984 1931.1149 1831.6419 107.7821 -213287.7318 18378.0824 0.0000 0.0000 34548.8223 -155823.4899 299.0918 -190372.3122 -155725.9530 299.4579 93.6742 125.4487 560384.7217 1.4014 1.4495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2295000 WRITING COORDINATES TO RESTART FILE AT STEP 2295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2296000 171.048 2.16881 -104.558 2.16814 -262.375 45.1409 -104.557 45.1424 333.749 GPRESSURE: 2296000 175.27 -20.2472 -186.013 -95.6188 -211.73 91.996 -114.663 3.32805 371.534 PRESSAVG: 2296000 20.2509 7.21001 -6.49747 7.21001 -11.2817 -0.677012 -6.49751 -0.677031 -14.8028 GPRESSAVG: 2296000 20.3656 6.84307 -6.32402 7.48524 -11.1483 -0.680993 -6.34284 -0.669347 -14.9332 TIMING: 2296000 CPU: 5986.27, 0.00259464/step Wall: 5986.27, 0.00259464/step, 5.55253 hours remaining, 205.871094 MB of memory in use. ENERGY: 2296000 651.1281 1916.5319 1839.9398 112.1750 -213552.5335 18559.2295 0.0000 0.0000 34528.2771 -155945.2521 298.9139 -190473.5292 -155854.4049 299.1063 80.8073 111.6914 563298.4148 -1.9445 -1.9053 LDB: ============= START OF LOAD BALANCING ============== 5990.29 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5990.29 LDB: =============== DONE WITH MIGRATION ================ 5990.29 LDB: ============= START OF LOAD BALANCING ============== 5990.54 LDB: Largest compute 5785 load 0.026736 is 22.4% of average load 0.119508 LDB: Average compute 0.001355 is 1.1% of average load 0.119508 LDB: TIME 5990.55 LOAD: AVG 0.119508 MAX 0.168209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.215 MB LDB: TIME 5990.55 LOAD: AVG 0.119508 MAX 0.168209 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.215 MB LDB: TIME 5990.55 LOAD: AVG 0.119508 MAX 0.168209 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.215 MB LDB: ============== END OF LOAD BALANCING =============== 5990.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5990.55 PRESSURE: 2297000 -85.7345 -85.3203 48.34 -85.3197 -332.605 68.5845 48.3402 68.5847 -67.919 GPRESSURE: 2297000 -23.4878 -71.6871 -26.7861 -138.976 -319.045 24.0133 150.422 152.601 -32.8028 PRESSAVG: 2297000 -33.2852 30.9545 -17.2474 30.9545 -0.810416 17.6505 -17.2474 17.6505 30.8043 GPRESSAVG: 2297000 -33.332 30.8672 -16.8551 31.0369 -1.02971 17.4788 -17.5794 17.5942 30.8789 TIMING: 2297000 CPU: 5988.85, 0.00257952/step Wall: 5988.85, 0.00257952/step, 5.51945 hours remaining, 204.714844 MB of memory in use. ENERGY: 2297000 661.8589 1885.9496 1840.5643 107.6911 -212877.7997 17839.2120 0.0000 0.0000 34458.6070 -156083.9168 298.3108 -190542.5238 -155994.3179 299.1799 -162.0863 -125.1120 560832.1163 -1.0971 -1.1609 PRESSURE: 2298000 -36.549 -5.77704 124.353 -5.77685 -47.2987 -80.1208 124.353 -80.1218 72.73 GPRESSURE: 2298000 -24.2879 24.468 65.5146 -72.0728 -45.6961 -10.7698 152.138 -136.947 159.079 PRESSAVG: 2298000 1.37536 13.7486 9.30942 13.7486 15.9394 -5.52191 9.30936 -5.52191 -25.5224 GPRESSAVG: 2298000 1.29802 13.635 9.02147 13.4429 16.2894 -5.54674 9.26373 -6.08414 -25.5329 TIMING: 2298000 CPU: 5991.42, 0.00257597/step Wall: 5991.42, 0.00257597/step, 5.51115 hours remaining, 204.714844 MB of memory in use. ENERGY: 2298000 661.0986 1892.1678 1843.0855 109.3465 -212744.0956 18019.0038 0.0000 0.0000 34539.8096 -155679.5837 299.0138 -190219.3933 -155582.7662 299.1398 -3.7059 29.6984 561111.4625 -2.7359 -2.6485 PRESSURE: 2299000 84.1929 4.42965 90.1577 4.43005 -2.00343 55.9255 90.1584 55.9249 -81.8683 GPRESSURE: 2299000 114.202 -4.4622 115 36.5064 44.6428 60.2937 34.8684 74.6793 -70.5579 PRESSAVG: 2299000 -29.5968 -1.59336 20.0828 -1.59337 4.64731 -21.4576 20.0828 -21.4576 10.424 GPRESSAVG: 2299000 -29.7194 -1.2135 19.9079 -1.19362 4.79285 -21.2058 20.2377 -21.0851 10.3187 TIMING: 2299000 CPU: 5993.99, 0.00257157/step Wall: 5993.99, 0.00257157/step, 5.50102 hours remaining, 204.714844 MB of memory in use. ENERGY: 2299000 599.8328 1882.1089 1841.0600 90.2981 -212910.8313 18185.4907 0.0000 0.0000 34507.1165 -155804.9242 298.7308 -190312.0408 -155704.4843 299.3153 0.1070 29.4290 564208.0430 -4.8418 -4.8693 PRESSURE: 2300000 25.4822 -118.291 -32.0796 -118.292 39.3126 -40.8647 -32.0795 -40.8645 17.697 GPRESSURE: 2300000 71.8602 -110.851 1.10605 -142.774 60.3747 7.60517 -61.618 -32.4159 51.7341 PRESSAVG: 2300000 35.9042 4.48189 10.7035 4.4819 0.431301 6.42842 10.7035 6.42842 -17.2642 GPRESSAVG: 2300000 36.0033 4.41857 11.0796 4.46939 0.265211 6.48002 10.6199 6.40322 -17.0551 TIMING: 2300000 CPU: 5996.56, 0.00256708/step Wall: 5996.56, 0.00256708/step, 5.49069 hours remaining, 204.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300000 635.6982 1873.6816 1845.0754 108.8961 -212990.8861 18043.1718 0.0000 0.0000 34743.1962 -155741.1669 300.7745 -190484.3631 -155644.8497 298.8153 27.4973 61.3230 561381.4571 6.3571 6.4045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2300000 WRITING COORDINATES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6000.6 LDB: ============== END OF LOAD BALANCING =============== 6000.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6000.6 LDB: ============= START OF LOAD BALANCING ============== 6000.86 LDB: Largest compute 5785 load 0.026171 is 21.9% of average load 0.119512 LDB: Average compute 0.001356 is 1.1% of average load 0.119512 LDB: TIME 6000.87 LOAD: AVG 0.119512 MAX 0.165304 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.18 MB LDB: TIME 6000.87 LOAD: AVG 0.119512 MAX 0.165304 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.18 MB LDB: TIME 6000.87 LOAD: AVG 0.119512 MAX 0.165304 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6000.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6000.87 PRESSURE: 2301000 -367.878 -65.5614 -29.5021 -65.5616 -220.178 119.498 -29.5018 119.499 -202.957 GPRESSURE: 2301000 -297.646 -68.6627 -33.315 -41.1284 -215.958 119.447 15.7647 81.6503 -182.508 PRESSAVG: 2301000 -2.39942 4.77697 -10.4377 4.77701 15.8888 6.69659 -10.4377 6.69657 -13.8695 GPRESSAVG: 2301000 -2.22896 4.33844 -10.4457 5.19139 15.7601 6.51363 -10.5087 7.07388 -13.9992 TIMING: 2301000 CPU: 5999.17, 0.00260656/step Wall: 5999.17, 0.00260656/step, 5.57442 hours remaining, 206.628906 MB of memory in use. ENERGY: 2301000 605.1740 1938.5182 1818.7735 101.0275 -212376.4725 17681.5869 0.0000 0.0000 34628.4292 -155602.9632 299.7810 -190231.3924 -155504.5959 299.3442 -263.6711 -232.0375 563704.6592 -0.1267 -0.1560 PRESSURE: 2302000 -77.5467 -26.3982 153.805 -26.3983 -3.59809 -143.856 153.805 -143.857 26.1002 GPRESSURE: 2302000 -40.4591 -28.4642 108.927 22.5211 47.0804 -141.702 235.383 -148.721 24.6005 PRESSAVG: 2302000 8.1801 -22.0947 -22.7706 -22.0947 -15.6444 13.3418 -22.7706 13.3418 12.5684 GPRESSAVG: 2302000 8.14781 -22.3204 -22.775 -21.9822 -15.6908 13.2624 -22.6173 12.8436 12.4517 TIMING: 2302000 CPU: 6001.73, 0.00256551/step Wall: 6001.73, 0.00256551/step, 5.48591 hours remaining, 206.699219 MB of memory in use. ENERGY: 2302000 652.1780 1864.2601 1848.2496 113.3988 -212755.1107 18124.4243 0.0000 0.0000 34549.7162 -155602.8837 299.0995 -190152.5999 -155513.4732 299.8331 -18.3482 10.4073 562578.8731 1.7014 1.6362 PRESSURE: 2303000 -136.078 106.836 11.4642 106.838 -60.3725 -106.607 11.4647 -106.606 26.4836 GPRESSURE: 2303000 -68.1232 39.229 -7.38826 107.965 -18.5462 -109.62 86.453 -168.762 23.7445 PRESSAVG: 2303000 28.608 18.7281 8.30019 18.7281 8.53377 7.12127 8.30022 7.12128 -27.0866 GPRESSAVG: 2303000 28.4957 19.2815 8.17913 18.4085 8.53376 6.92361 8.49412 7.1233 -26.9706 TIMING: 2303000 CPU: 6004.29, 0.00256217/step Wall: 6004.29, 0.00256217/step, 5.47805 hours remaining, 206.710938 MB of memory in use. ENERGY: 2303000 622.6714 1915.3818 1827.6282 107.2240 -212967.1515 18120.7860 0.0000 0.0000 34601.3971 -155772.0630 299.5470 -190373.4601 -155676.7754 299.4689 -56.6556 -20.9750 561811.6392 3.3517 3.3529 PRESSURE: 2304000 -122.434 37.1252 70.3533 37.1246 29.3449 -101.603 70.3522 -101.603 250.647 GPRESSURE: 2304000 -108.992 58.4502 -17.6786 104.051 70.6663 -11.5498 40.1823 -128.215 298.239 PRESSAVG: 2304000 -23.9385 -4.82826 -8.86628 -4.82826 29.2083 -2.45359 -8.86627 -2.4536 -17.693 GPRESSAVG: 2304000 -23.8509 -4.9601 -8.62575 -4.56964 29.3357 -2.66735 -9.2103 -2.25425 -17.8117 TIMING: 2304000 CPU: 6006.86, 0.00256282/step Wall: 6006.86, 0.00256282/step, 5.47874 hours remaining, 206.710938 MB of memory in use. ENERGY: 2304000 632.1137 1918.0596 1837.7171 104.9106 -212795.1270 18029.0752 0.0000 0.0000 34610.0296 -155663.2211 299.6217 -190273.2507 -155570.7115 299.1935 52.5191 86.6376 561176.6742 -4.1411 -4.1090 LDB: ============= START OF LOAD BALANCING ============== 6010.88 LDB: ============== END OF LOAD BALANCING =============== 6010.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6010.88 LDB: ============= START OF LOAD BALANCING ============== 6011.14 LDB: Largest compute 5785 load 0.027089 is 22.7% of average load 0.119531 LDB: Average compute 0.001359 is 1.1% of average load 0.119531 LDB: TIME 6011.14 LOAD: AVG 0.119531 MAX 0.166105 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.199 MB LDB: TIME 6011.14 LOAD: AVG 0.119531 MAX 0.166105 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.199 MB LDB: TIME 6011.14 LOAD: AVG 0.119531 MAX 0.166105 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.199 MB LDB: ============== END OF LOAD BALANCING =============== 6011.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6011.15 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2305000 WRITING COORDINATES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2305000 -268.62 128.741 -41.2841 128.74 -198.068 43.4177 -41.283 43.4183 -283.229 GPRESSURE: 2305000 -208.089 135.361 -9.10295 133.443 -217.766 107.328 59.1638 46.1356 -218.967 PRESSAVG: 2305000 -13.8748 27.029 -17.9737 27.0289 11.9211 -10.6353 -17.9738 -10.6353 4.80473 GPRESSAVG: 2305000 -14.0302 27.1301 -18.3245 27.2056 11.8137 -10.3611 -17.9019 -11.0504 5.05718 TIMING: 2305000 CPU: 6009.51, 0.00265656/step Wall: 6009.51, 0.00265656/step, 5.67839 hours remaining, 204.589844 MB of memory in use. ENERGY: 2305000 642.1608 1854.3614 1836.0353 97.3543 -212779.8195 18012.0020 0.0000 0.0000 34544.0533 -155793.8525 299.0505 -190337.9058 -155699.1354 299.0740 -249.9724 -214.9405 564220.6498 0.9503 0.9469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2305000 WRITING VELOCITIES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2306000 -207.722 54.5834 36.8171 54.5819 -0.29147 -40.9769 36.8172 -40.9758 -82.1392 GPRESSURE: 2306000 -110.972 66.8002 1.22187 -31.6608 -10.1168 57.2398 11.5939 -40.4464 -70.6735 PRESSAVG: 2306000 13.4227 16.7844 -1.88528 16.7845 -20.6306 10.1388 -1.8853 10.1387 2.7876 GPRESSAVG: 2306000 13.4839 16.9772 -1.67211 16.7133 -20.8931 9.96723 -2.01305 10.4986 2.69535 TIMING: 2306000 CPU: 6012.11, 0.00259251/step Wall: 6012.11, 0.00259251/step, 5.54077 hours remaining, 204.589844 MB of memory in use. ENERGY: 2306000 672.4530 1859.9276 1857.7218 105.6061 -213191.9275 18274.3001 0.0000 0.0000 34606.6095 -155815.3094 299.5921 -190421.9189 -155722.3142 298.5140 -96.7175 -63.9209 564313.0275 -1.4734 -1.5713 PRESSURE: 2307000 -100.694 25.6996 -131.287 25.6996 -1.59104 -62.8573 -131.286 -62.8575 24.8468 GPRESSURE: 2307000 -53.453 29.3606 -110.132 -7.27407 0.626749 -9.60352 -116.639 -102.666 78.7314 PRESSAVG: 2307000 -3.05533 4.99644 12.9149 4.99639 1.77705 -26.4899 12.9149 -26.4899 -2.03673 GPRESSAVG: 2307000 -3.06357 5.09611 12.9773 4.65467 2.00448 -26.5543 12.8606 -26.8661 -2.1458 TIMING: 2307000 CPU: 6014.7, 0.00258886/step Wall: 6014.7, 0.00258886/step, 5.53224 hours remaining, 204.589844 MB of memory in use. ENERGY: 2307000 599.5345 1883.6283 1844.9490 113.4880 -212672.5130 18038.7463 0.0000 0.0000 34455.0107 -155737.1563 298.2797 -190192.1670 -155648.9921 298.6302 -25.8127 8.6350 562870.0517 -1.1050 -1.0683 PRESSURE: 2308000 115.359 -127.311 -33.4655 -127.311 146.297 -80.1465 -33.4657 -80.147 37.065 GPRESSURE: 2308000 141.052 -98.6654 11.3979 -65.3002 199.255 -131.74 -51.6543 -135.862 39.0108 PRESSAVG: 2308000 -40.0415 9.46757 -24.0218 9.46758 30.9349 7.54652 -24.0217 7.54648 23.4112 GPRESSAVG: 2308000 -39.9021 9.80246 -24.1964 9.657 30.9645 7.20529 -24.2422 7.83088 23.5151 TIMING: 2308000 CPU: 6017.26, 0.00256853/step Wall: 6017.26, 0.00256853/step, 5.48809 hours remaining, 204.589844 MB of memory in use. ENERGY: 2308000 639.5612 1857.7226 1856.0408 106.1791 -212887.8616 18296.2739 0.0000 0.0000 34443.2638 -155688.8202 298.1780 -190132.0840 -155593.1180 299.2713 99.5738 126.4393 562868.2094 4.7682 4.8592 LDB: ============= START OF LOAD BALANCING ============== 6021.28 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6021.28 LDB: =============== DONE WITH MIGRATION ================ 6021.28 LDB: ============= START OF LOAD BALANCING ============== 6021.54 LDB: Largest compute 5785 load 0.026555 is 22.2% of average load 0.119466 LDB: Average compute 0.001360 is 1.1% of average load 0.119466 LDB: TIME 6021.54 LOAD: AVG 0.119466 MAX 0.164561 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.902 MB LDB: TIME 6021.54 LOAD: AVG 0.119466 MAX 0.164561 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.109 MB LDB: TIME 6021.54 LOAD: AVG 0.119466 MAX 0.164561 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.109 MB LDB: ============== END OF LOAD BALANCING =============== 6021.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6021.55 PRESSURE: 2309000 94.9162 144.395 -202.002 144.394 -256.141 140.712 -202.003 140.711 -28.0756 GPRESSURE: 2309000 96.9855 104.599 -213.454 33.928 -190.967 123.773 -137.816 205.89 12.0601 PRESSAVG: 2309000 -3.73285 24.5462 -3.9775 24.5462 3.39858 -1.25612 -3.97751 -1.25607 1.72807 GPRESSAVG: 2309000 -4.01007 24.3775 -4.15664 24.5658 3.63163 -1.21187 -3.75576 -1.16873 1.78152 TIMING: 2309000 CPU: 6019.85, 0.00258259/step Wall: 6019.85, 0.00258259/step, 5.51741 hours remaining, 207.281250 MB of memory in use. ENERGY: 2309000 626.8292 1927.6940 1835.0383 107.3339 -212750.2147 18032.6810 0.0000 0.0000 34637.2035 -155583.4348 299.8569 -190220.6383 -155485.7364 299.5598 -63.1002 -27.3071 563339.7819 0.4646 0.4677 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2310000 WRITING COORDINATES TO RESTART FILE AT STEP 2310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2310000 149.7 9.68952 -87.9419 9.69027 179.697 -123.623 -87.9407 -123.623 215.837 GPRESSURE: 2310000 194.956 88.4577 -50.6095 -7.93472 169.682 -148.672 -53.0549 -118.349 285.053 PRESSAVG: 2310000 -14.5801 -20.8576 10.9577 -20.8576 -16.6765 7.89443 10.9577 7.89443 22.1085 GPRESSAVG: 2310000 -14.4175 -21.3491 11.588 -20.47 -16.7853 8.48064 10.6458 7.72392 22.004 TIMING: 2310000 CPU: 6022.44, 0.00258874/step Wall: 6022.44, 0.00258874/step, 5.52985 hours remaining, 207.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310000 638.1306 1923.7778 1823.8858 107.5625 -213265.6671 18649.1834 0.0000 0.0000 34677.7929 -155445.3340 300.2083 -190123.1270 -155351.3637 299.6339 181.7450 216.5635 563339.3812 -3.0494 -3.0663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2310000 PRESSURE: 2311000 -55.5394 44.7841 -72.7921 44.7856 213.477 64.5773 -72.7919 64.5766 30.1499 GPRESSURE: 2311000 40.6387 88.9828 -1.64135 41.6571 172.238 134.034 -86.7535 -8.07063 71.7162 PRESSAVG: 2311000 18.3967 6.39986 32.4137 6.39987 -41.6828 3.38902 32.4137 3.389 35.8727 GPRESSAVG: 2311000 18.323 6.53029 31.7759 6.0085 -41.5846 2.84957 32.468 3.50483 35.7619 TIMING: 2311000 CPU: 6025.01, 0.00257424/step Wall: 6025.01, 0.00257424/step, 5.49815 hours remaining, 207.480469 MB of memory in use. ENERGY: 2311000 641.1693 1934.2454 1828.1251 100.7924 -213209.7625 18333.9715 0.0000 0.0000 34747.6823 -155623.7765 300.8134 -190371.4588 -155533.0958 299.7175 62.6959 94.8642 561122.6506 4.1955 4.1668 PRESSURE: 2312000 27.5113 -10.8887 38.9656 -10.8873 113.953 28.7749 38.9663 28.7738 -20.7851 GPRESSURE: 2312000 124.608 -36.7382 13.4272 24.2859 98.202 96.2787 122.764 29.3175 -3.87063 PRESSAVG: 2312000 3.07959 5.00561 31.4468 5.00565 -0.551851 -2.95218 31.4467 -2.95218 4.98026 GPRESSAVG: 2312000 2.97615 5.08182 32.088 5.15655 -0.652694 -3.05986 31.0529 -2.9448 4.76184 TIMING: 2312000 CPU: 6027.59, 0.00257678/step Wall: 6027.59, 0.00257678/step, 5.50285 hours remaining, 207.480469 MB of memory in use. ENERGY: 2312000 664.7459 1888.1616 1864.1037 111.6722 -213327.0978 18426.5575 0.0000 0.0000 34696.1871 -155675.6698 300.3676 -190371.8569 -155578.2125 298.8193 40.2265 72.9798 562767.4030 2.5027 2.3618 LDB: ============= START OF LOAD BALANCING ============== 6031.61 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6031.61 LDB: =============== DONE WITH MIGRATION ================ 6031.61 LDB: ============= START OF LOAD BALANCING ============== 6031.87 LDB: Largest compute 5785 load 0.026298 is 22.0% of average load 0.119531 LDB: Average compute 0.001361 is 1.1% of average load 0.119531 LDB: TIME 6031.87 LOAD: AVG 0.119531 MAX 0.166452 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 6031.87 LOAD: AVG 0.119531 MAX 0.166452 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: TIME 6031.87 LOAD: AVG 0.119531 MAX 0.166452 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: ============== END OF LOAD BALANCING =============== 6031.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6031.88 PRESSURE: 2313000 -7.55037 9.83361 185.129 9.83435 91.2401 -9.46616 185.129 -9.46517 -177.41 GPRESSURE: 2313000 77.8515 8.79467 137.233 24.6443 121.485 -16.171 250.346 33.1452 -186.439 PRESSAVG: 2313000 24.7073 -42.1159 -23.9455 -42.1159 16.3545 1.44454 -23.9455 1.4445 -36.053 GPRESSAVG: 2313000 24.5035 -41.9336 -24.1434 -42.1544 16.1031 1.81226 -23.9023 1.10715 -35.6948 TIMING: 2313000 CPU: 6030.17, 0.00258475/step Wall: 6030.17, 0.00258475/step, 5.51916 hours remaining, 205.156250 MB of memory in use. ENERGY: 2313000 658.7910 1871.6250 1819.5970 110.4673 -212543.2822 18067.5746 0.0000 0.0000 34501.2320 -155513.9952 298.6798 -190015.2272 -155416.8013 299.5783 -31.2401 4.2988 562916.5082 1.6696 1.6373 PRESSURE: 2314000 -260.761 -80.4275 15.4441 -80.4276 -166.844 237.5 15.4438 237.501 -51.7118 GPRESSURE: 2314000 -258.257 -26.5691 80.8941 -69.4596 -136.093 225.676 -23.2558 314.376 14.9368 PRESSAVG: 2314000 1.87551 -10.6717 20.6318 -10.6717 11.2922 4.41462 20.6318 4.41467 -27.2118 GPRESSAVG: 2314000 1.88474 -10.8946 20.6556 -10.3555 11.3991 4.23967 20.6017 4.51698 -27.2645 TIMING: 2314000 CPU: 6032.75, 0.00257811/step Wall: 6032.75, 0.00257811/step, 5.50426 hours remaining, 205.156250 MB of memory in use. ENERGY: 2314000 646.3090 1890.3901 1840.7874 104.3950 -212368.9507 17895.8678 0.0000 0.0000 34366.3730 -155624.8285 297.5123 -189991.2015 -155529.3117 299.5489 -159.7722 -126.4710 563914.2223 -4.6814 -4.6602 PRESSURE: 2315000 97.7203 -135.213 59.7394 -135.213 -215.17 151.453 59.7383 151.454 143.92 GPRESSURE: 2315000 97.2917 -111.607 34.0172 -184.526 -153.607 183.094 8.78276 89.1551 157.293 PRESSAVG: 2315000 8.25571 13.4465 12.2073 13.4465 -8.85945 -11.8172 12.2073 -11.8172 -13.357 GPRESSAVG: 2315000 8.38667 13.899 12.5599 13.1024 -8.73851 -12.3995 12.1986 -11.9284 -13.6918 TIMING: 2315000 CPU: 6035.31, 0.00256417/step Wall: 6035.31, 0.00256417/step, 5.47378 hours remaining, 205.156250 MB of memory in use. ENERGY: 2315000 638.5601 1809.7958 1867.5032 108.6412 -212629.6743 18051.3040 0.0000 0.0000 34656.1927 -155497.6774 300.0213 -190153.8701 -155409.2226 300.0857 8.8232 33.6594 563187.3616 -4.6536 -4.6812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2315000 WRITING COORDINATES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2316000 -306.942 -234.97 141.542 -234.971 -221.422 -47.8022 141.542 -47.8015 -142.015 GPRESSURE: 2316000 -301.935 -229.841 62.8112 -215.218 -147.587 -27.5246 125.21 -73.2412 -115.724 PRESSAVG: 2316000 -46.8686 0.984436 12.3819 0.984421 43.5695 0.105948 12.3819 0.105988 8.98914 GPRESSAVG: 2316000 -46.6209 0.676221 12.5293 0.932713 43.3477 0.376396 12.2845 0.106299 9.18385 TIMING: 2316000 CPU: 6037.89, 0.00258131/step Wall: 6037.89, 0.00258131/step, 5.50967 hours remaining, 205.156250 MB of memory in use. ENERGY: 2316000 664.8650 1899.8674 1853.5136 111.4143 -212861.6194 17975.8753 0.0000 0.0000 34571.6387 -155784.4451 299.2893 -190356.0839 -155691.6359 299.3860 -223.4596 -188.4152 563232.1461 1.8967 1.9702 LDB: ============= START OF LOAD BALANCING ============== 6041.91 LDB: ============== END OF LOAD BALANCING =============== 6041.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6041.92 LDB: ============= START OF LOAD BALANCING ============== 6042.17 LDB: Largest compute 5785 load 0.026323 is 22.0% of average load 0.119481 LDB: Average compute 0.001357 is 1.1% of average load 0.119481 LDB: TIME 6042.18 LOAD: AVG 0.119481 MAX 0.166776 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.438 MB LDB: TIME 6042.18 LOAD: AVG 0.119481 MAX 0.166776 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.641 MB LDB: TIME 6042.18 LOAD: AVG 0.119481 MAX 0.166776 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.641 MB LDB: ============== END OF LOAD BALANCING =============== 6042.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6042.18 PRESSURE: 2317000 -144.682 97.7809 80.099 97.7806 132.402 -25.9668 80.0992 -25.9674 -80.1222 GPRESSURE: 2317000 -119.422 107.724 -12.1259 108.734 171.474 4.09351 47.6401 -1.57803 -59.8963 PRESSAVG: 2317000 2.78843 17.6308 -5.82952 17.6308 29.9378 -42.7526 -5.8295 -42.7526 -0.388379 GPRESSAVG: 2317000 2.4559 17.621 -5.63012 17.4067 30.2345 -42.7607 -6.15206 -42.7767 -0.45463 TIMING: 2317000 CPU: 6040.48, 0.00258303/step Wall: 6040.48, 0.00258303/step, 5.51262 hours remaining, 205.359375 MB of memory in use. ENERGY: 2317000 619.9600 1857.0065 1844.3958 103.9751 -212929.3991 18213.0810 0.0000 0.0000 34501.9948 -155788.9859 298.6864 -190290.9807 -155693.7645 298.9691 -30.8005 -2.6148 562486.4662 10.7793 10.7452 PRESSURE: 2318000 -6.65137 41.763 202.004 41.763 -218.292 -27.751 202.004 -27.7511 65.7189 GPRESSURE: 2318000 -14.0673 7.94873 133.084 37.7403 -183.645 -40.7439 189.707 -78.2243 130.422 PRESSAVG: 2318000 5.50978 1.98605 16.2863 1.98609 6.04642 -43.2321 16.2863 -43.2321 -2.77087 GPRESSAVG: 2318000 5.38196 1.98017 15.7874 2.14311 6.00232 -43.3995 16.3637 -42.9839 -2.69402 TIMING: 2318000 CPU: 6043.05, 0.00257552/step Wall: 6043.05, 0.00257552/step, 5.49587 hours remaining, 205.562500 MB of memory in use. ENERGY: 2318000 621.1682 1928.6788 1804.0714 110.9628 -212873.4038 18128.4709 0.0000 0.0000 34517.1025 -155762.9492 298.8172 -190280.0517 -155672.1833 299.4503 -53.0749 -22.4302 562630.9704 2.9284 2.8968 PRESSURE: 2319000 349.651 141.455 295.606 141.456 -30.7078 41.8808 295.605 41.8817 -28.061 GPRESSURE: 2319000 307.065 102.168 280.151 82.1979 104.005 45.2954 275.114 0.584175 -10.1255 PRESSAVG: 2319000 12.052 -5.63985 8.77553 -5.63989 -16.156 31.556 8.77552 31.556 13.5467 GPRESSAVG: 2319000 12.0377 -5.8037 9.12277 -5.67822 -16.0633 31.5476 8.61107 31.5296 13.601 TIMING: 2319000 CPU: 6045.62, 0.00256798/step Wall: 6045.62, 0.00256798/step, 5.47907 hours remaining, 205.562500 MB of memory in use. ENERGY: 2319000 635.5972 1882.4771 1816.2552 94.0962 -213469.7636 18487.4387 0.0000 0.0000 34712.9963 -155840.9028 300.5131 -190553.8992 -155744.9665 299.0281 96.9606 133.6480 562657.5265 3.1476 3.1918 PRESSURE: 2320000 93.4058 137.574 125.083 137.574 39.4809 102.831 125.084 102.832 86.9361 GPRESSURE: 2320000 172.001 170.898 18.9012 87.6523 14.3344 35.8261 180.612 115.712 134.573 PRESSAVG: 2320000 -3.44839 9.09634 0.645484 9.09637 32.035 -20.1288 0.645458 -20.1288 -17.6388 GPRESSAVG: 2320000 -3.09253 9.45026 0.160816 9.13975 31.8546 -19.4031 1.17061 -20.6665 -17.7095 TIMING: 2320000 CPU: 6048.2, 0.00257823/step Wall: 6048.2, 0.00257823/step, 5.50023 hours remaining, 205.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320000 625.6110 1914.9219 1823.5459 94.4503 -213090.6093 18377.3691 0.0000 0.0000 34409.5292 -155845.1819 297.8859 -190254.7111 -155748.4905 297.8648 73.2743 106.9694 562168.0946 3.6492 3.6842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2320000 WRITING COORDINATES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6052.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6052.3 LDB: =============== DONE WITH MIGRATION ================ 6052.3 LDB: ============= START OF LOAD BALANCING ============== 6052.56 LDB: Largest compute 5785 load 0.025611 is 21.4% of average load 0.119674 LDB: Average compute 0.001363 is 1.1% of average load 0.119674 LDB: TIME 6052.56 LOAD: AVG 0.119674 MAX 0.16569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.383 MB LDB: TIME 6052.56 LOAD: AVG 0.119674 MAX 0.16569 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.586 MB LDB: TIME 6052.56 LOAD: AVG 0.119674 MAX 0.16569 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.586 MB LDB: ============== END OF LOAD BALANCING =============== 6052.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6052.57 PRESSURE: 2321000 75.3489 -199.763 -113.975 -199.763 20.1502 43.3114 -113.976 43.3104 48.4151 GPRESSURE: 2321000 56.1075 -107.626 -111.282 -255.329 108.256 16.0471 -96.5993 103.733 79.3204 PRESSAVG: 2321000 6.47757 -32.5778 -4.64993 -32.5777 10.0767 7.8039 -4.64994 7.80388 -22.6628 GPRESSAVG: 2321000 6.26404 -32.7769 -4.18497 -32.4553 10.1304 7.35074 -4.7987 8.35164 -22.6984 TIMING: 2321000 CPU: 6050.86, 0.00266/step Wall: 6050.86, 0.00266/step, 5.67392 hours remaining, 206.585938 MB of memory in use. ENERGY: 2321000 644.4805 1886.4722 1853.9970 101.7609 -213315.3980 18425.7942 0.0000 0.0000 34615.6112 -155787.2820 299.6700 -190402.8932 -155693.8862 298.2308 47.9714 81.2280 562287.2235 -2.0362 -2.1013 PRESSURE: 2322000 -79.3432 -26.2071 -59.4734 -26.2058 197.722 -217.337 -59.4735 -217.338 -210.216 GPRESSURE: 2322000 -50.5493 3.18719 77.8141 16.9172 207.446 -173.064 -140.582 -288.414 -141.385 PRESSAVG: 2322000 2.19548 13.4886 8.84847 13.4887 16.4691 13.3061 8.84849 13.3061 -18.3578 GPRESSAVG: 2322000 2.09235 13.6293 8.82084 13.4045 16.2603 13.8509 9.06442 12.9289 -18.0009 TIMING: 2322000 CPU: 6053.42, 0.00256103/step Wall: 6053.42, 0.00256103/step, 5.46212 hours remaining, 206.656250 MB of memory in use. ENERGY: 2322000 651.8467 1796.0106 1814.6884 115.5923 -212801.1717 18032.6854 0.0000 0.0000 34461.2463 -155929.1021 298.3337 -190390.3484 -155829.6081 299.3419 -30.6123 5.1703 561816.4150 0.1023 0.1172 PRESSURE: 2323000 -56.6369 200.985 114.187 200.985 95.3711 -13.6351 114.188 -13.6355 -169.294 GPRESSURE: 2323000 -10.6773 113.926 94.6623 191.684 154.875 8.36422 175.9 -39.067 -174.146 PRESSAVG: 2323000 7.71524 2.23927 2.24629 2.23929 17.5382 -0.49983 2.2463 -0.499836 -34.3643 GPRESSAVG: 2323000 7.71329 2.46862 2.37813 2.22106 17.4287 -0.806215 2.05882 -0.230155 -34.3066 TIMING: 2323000 CPU: 6055.98, 0.00256346/step Wall: 6055.98, 0.00256346/step, 5.46658 hours remaining, 206.656250 MB of memory in use. ENERGY: 2323000 662.2542 1875.9957 1849.0292 95.1289 -212772.1811 18144.5893 0.0000 0.0000 34886.5343 -155258.6495 302.0154 -190145.1838 -155166.1128 299.6304 -43.5201 -9.9828 562946.6545 -3.0369 -3.0549 PRESSURE: 2324000 -85.6066 30.5798 -58.1125 30.5812 -208.304 74.5046 -58.1123 74.5056 -134.743 GPRESSURE: 2324000 -11.6211 33.8824 -80.6635 41.7513 -207.503 -17.2117 -86.8285 144.049 -119.465 PRESSAVG: 2324000 -32.1572 0.946253 13.61 0.946266 27.7956 -17.7968 13.6099 -17.7969 14.1163 GPRESSAVG: 2324000 -32.1947 0.84291 13.8034 0.614451 27.8117 -18.0578 13.5914 -17.7676 13.9336 TIMING: 2324000 CPU: 6058.55, 0.00256994/step Wall: 6058.55, 0.00256994/step, 5.47968 hours remaining, 206.656250 MB of memory in use. ENERGY: 2324000 656.3362 1899.4482 1822.1455 108.8963 -212766.5643 18142.1172 0.0000 0.0000 34645.6095 -155492.0115 299.9297 -190137.6209 -155396.8939 300.3696 -142.8846 -112.8629 563666.4841 3.2516 3.1835 LDB: ============= START OF LOAD BALANCING ============== 6062.57 LDB: ============== END OF LOAD BALANCING =============== 6062.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6062.57 LDB: ============= START OF LOAD BALANCING ============== 6062.83 LDB: Largest compute 5785 load 0.026580 is 22.2% of average load 0.119530 LDB: Average compute 0.001358 is 1.1% of average load 0.119530 LDB: TIME 6062.83 LOAD: AVG 0.11953 MAX 0.167884 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 6062.83 LOAD: AVG 0.11953 MAX 0.167884 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.23 MB LDB: TIME 6062.83 LOAD: AVG 0.11953 MAX 0.167884 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.23 MB LDB: ============== END OF LOAD BALANCING =============== 6062.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6062.84 PRESSURE: 2325000 -56.644 -14.8655 133.099 -14.8638 -217.027 -105.013 133.099 -105.014 -30.126 GPRESSURE: 2325000 -67.1542 -75.6651 199.543 91.129 -132.643 -147.684 149.518 -144.01 -6.22327 PRESSAVG: 2325000 -5.16686 -3.64145 -11.1131 -3.64147 -26.0799 -14.678 -11.1131 -14.678 41.8884 GPRESSAVG: 2325000 -5.38354 -4.26061 -10.9237 -3.11194 -26.2465 -14.4629 -11.135 -14.918 42.2031 TIMING: 2325000 CPU: 6061.13, 0.00258129/step Wall: 6061.13, 0.00258129/step, 5.50318 hours remaining, 205.933594 MB of memory in use. ENERGY: 2325000 671.7822 1906.5198 1823.1588 112.6315 -213355.9396 18308.9560 0.0000 0.0000 34636.4095 -155896.4818 299.8501 -190532.8913 -155800.4361 299.5565 -101.2658 -68.6736 562867.0207 3.5472 3.5243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2325000 WRITING COORDINATES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2326000 86.6348 44.3133 75.4638 44.3123 14.1578 -6.57139 75.4629 -6.57099 -98.1503 GPRESSURE: 2326000 137.63 134.661 130.215 -41.0603 75.2161 -11.7484 42.3695 -17.109 -107.372 PRESSAVG: 2326000 -16.218 8.6059 11.747 8.6059 -16.034 -21.6997 11.747 -21.6997 48.3569 GPRESSAVG: 2326000 -16.0416 8.66762 11.4655 8.18045 -15.6721 -21.6356 11.5361 -22.0796 48.0403 TIMING: 2326000 CPU: 6063.72, 0.00258945/step Wall: 6063.72, 0.00258945/step, 5.51984 hours remaining, 206.203125 MB of memory in use. ENERGY: 2326000 637.7910 1829.1955 1819.3641 123.5125 -212959.5450 18268.3163 0.0000 0.0000 34595.8691 -155685.4967 299.4991 -190281.3658 -155584.2966 299.0399 0.8808 35.1580 563686.2397 5.3683 5.4422 PRESSURE: 2327000 -41.4686 -47.1484 -74.5919 -47.1483 -55.8857 110.989 -74.5919 110.99 25.8211 GPRESSURE: 2327000 -66.3633 -80.5895 -44.7907 -14.1722 -10.8724 65.6323 -109.605 55.132 98.6251 PRESSAVG: 2327000 27.4887 -15.0747 6.39398 -15.0747 16.0828 1.06957 6.39396 1.06961 -36.0424 GPRESSAVG: 2327000 27.3803 -15.1564 6.13993 -14.925 16.2583 0.485775 7.08682 1.73603 -36.1729 TIMING: 2327000 CPU: 6066.29, 0.00256552/step Wall: 6066.29, 0.00256552/step, 5.46812 hours remaining, 206.203125 MB of memory in use. ENERGY: 2327000 666.0283 1834.5059 1861.1354 96.0114 -213119.0225 18207.2111 0.0000 0.0000 34545.1232 -155909.0072 299.0598 -190454.1304 -155809.8073 299.1211 -23.8444 7.1298 562306.7279 2.5097 2.4886 PRESSURE: 2328000 -66.1869 -33.0208 9.75356 -33.0207 -89.2737 -114.153 9.75485 -114.153 -165.869 GPRESSURE: 2328000 -6.24767 -107.9 58.7146 10.1122 -101.748 -81.0966 16.4127 -91.3314 -117.625 PRESSAVG: 2328000 1.37054 -3.75678 12.1288 -3.75679 18.3459 -28.1591 12.1288 -28.1591 -17.4965 GPRESSAVG: 2328000 1.26083 -3.83797 12.5228 -3.87212 18.6627 -27.9265 11.8659 -28.3123 -17.5045 TIMING: 2328000 CPU: 6068.87, 0.00257628/step Wall: 6068.87, 0.00257628/step, 5.49034 hours remaining, 206.203125 MB of memory in use. ENERGY: 2328000 639.1962 1873.4126 1805.1512 113.0322 -212794.2619 17966.5369 0.0000 0.0000 34617.2631 -155779.6696 299.6843 -190396.9327 -155692.2167 299.0064 -107.1097 -75.2069 562699.5621 0.7400 0.8063 LDB: ============= START OF LOAD BALANCING ============== 6072.89 LDB: ============== END OF LOAD BALANCING =============== 6072.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6072.89 LDB: ============= START OF LOAD BALANCING ============== 6073.15 LDB: Largest compute 5785 load 0.027189 is 22.7% of average load 0.119559 LDB: Average compute 0.001358 is 1.1% of average load 0.119559 LDB: TIME 6073.15 LOAD: AVG 0.119559 MAX 0.168436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.641 MB LDB: TIME 6073.15 LOAD: AVG 0.119559 MAX 0.168436 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.711 MB LDB: TIME 6073.15 LOAD: AVG 0.119559 MAX 0.168436 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6073.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6073.16 PRESSURE: 2329000 293.737 -53.3994 -117.399 -53.3989 -30.8281 65.239 -117.4 65.2395 -22.6897 GPRESSURE: 2329000 317.482 -93.4087 -102.307 -77.3648 18.8924 -38.5559 -65.6485 77.5448 0.0276524 PRESSAVG: 2329000 -4.34457 -26.002 -4.26009 -26.002 -11.6862 -9.83723 -4.26011 -9.83727 11.1959 GPRESSAVG: 2329000 -4.18553 -25.9753 -4.52008 -25.578 -11.6643 -9.74753 -4.04704 -10.2728 10.9029 TIMING: 2329000 CPU: 6071.45, 0.00258831/step Wall: 6071.45, 0.00258831/step, 5.51526 hours remaining, 205.722656 MB of memory in use. ENERGY: 2329000 613.3841 1901.0986 1849.4351 102.8986 -213225.9482 18190.2420 0.0000 0.0000 34657.5347 -155911.3550 300.0329 -190568.8897 -155814.8726 298.6934 80.0729 112.1341 560972.5981 -1.6116 -1.6490 PRESSURE: 2330000 316.057 -128.079 -18.2804 -128.079 -295.183 117.834 -18.2811 117.835 20.6731 GPRESSURE: 2330000 301.354 -42.2985 -21.2978 -110.294 -237.104 126.581 -47.3327 192.535 53.4595 PRESSAVG: 2330000 15.5712 -9.58661 -13.4323 -9.58657 -8.19834 5.41873 -13.4323 5.41876 -0.668379 GPRESSAVG: 2330000 15.2857 -8.853 -13.3387 -10.2268 -8.33305 5.62077 -13.4639 5.47573 -0.464222 TIMING: 2330000 CPU: 6074.03, 0.00257377/step Wall: 6074.03, 0.00257377/step, 5.48355 hours remaining, 205.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330000 604.4063 1931.0167 1844.3947 102.8288 -213521.2122 18275.5213 0.0000 0.0000 34614.9833 -156148.0611 299.6646 -190763.0444 -156055.5942 298.9429 13.8490 39.2365 560861.4554 2.2348 2.1628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2330000 WRITING COORDINATES TO RESTART FILE AT STEP 2330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2331000 121.807 -13.8301 -69.5077 -13.8303 55.9256 38.3155 -69.5089 38.3159 -24.6643 GPRESSURE: 2331000 103.997 10.3871 34.0352 22.9351 150.885 1.15248 -174.39 49.2152 -4.03001 PRESSAVG: 2331000 -10.49 6.63812 -15.1419 6.63812 -25.6461 21 -15.1419 21 28.2903 GPRESSAVG: 2331000 -10.0357 6.00118 -15.118 7.1942 -25.7681 21.1223 -14.9327 21.1109 27.8354 TIMING: 2331000 CPU: 6078.36, 0.00433457/step Wall: 6078.36, 0.00433457/step, 9.23385 hours remaining, 205.855469 MB of memory in use. ENERGY: 2331000 640.5503 1848.6970 1843.7590 112.3931 -213669.5771 18340.9095 0.0000 0.0000 34675.2780 -156207.9902 300.1865 -190883.2682 -156109.8771 298.1896 51.0229 83.6173 561031.7893 -2.6153 -2.6561 PRESSURE: 2332000 -386.112 -37.0563 19.0792 -37.0554 -105.609 54.4857 19.0789 54.4871 -70.7238 GPRESSURE: 2332000 -306.21 -40.7665 3.77263 5.96029 -108.346 35.9603 92.9945 45.6368 -58.6045 PRESSAVG: 2332000 11.9105 5.67063 18.5087 5.67068 21.5612 2.82517 18.5087 2.8252 -8.48314 GPRESSAVG: 2332000 11.6159 5.84637 18.4556 5.04485 21.482 2.12037 18.4235 2.8005 -7.96384 TIMING: 2332000 CPU: 6080.93, 0.00256426/step Wall: 6080.93, 0.00256426/step, 5.46188 hours remaining, 205.855469 MB of memory in use. ENERGY: 2332000 636.1938 1898.3763 1838.7164 111.8462 -212935.5288 17979.8829 0.0000 0.0000 34385.4149 -156085.0982 297.6772 -190470.5131 -155986.4311 298.6257 -187.4815 -157.7202 561953.2216 8.3295 8.3780 LDB: ============= START OF LOAD BALANCING ============== 6084.95 LDB: ============== END OF LOAD BALANCING =============== 6084.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6084.95 LDB: ============= START OF LOAD BALANCING ============== 6085.21 LDB: Largest compute 5785 load 0.026572 is 22.2% of average load 0.119601 LDB: Average compute 0.001359 is 1.1% of average load 0.119601 LDB: TIME 6085.21 LOAD: AVG 0.119601 MAX 0.166613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.559 MB LDB: TIME 6085.21 LOAD: AVG 0.119601 MAX 0.166613 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.562 MB LDB: TIME 6085.21 LOAD: AVG 0.119601 MAX 0.166613 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.562 MB LDB: ============== END OF LOAD BALANCING =============== 6085.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6085.22 PRESSURE: 2333000 -216.513 -115.327 -17.2396 -115.326 12.4814 182.073 -17.2388 182.074 -39.418 GPRESSURE: 2333000 -99.9277 -103.001 -1.08104 -144.211 15.824 161.582 24.8077 282.664 -54.5519 PRESSAVG: 2333000 -8.1786 -6.51249 32.4077 -6.51246 21.9972 -7.54432 32.4077 -7.54435 -29.312 GPRESSAVG: 2333000 -7.90501 -6.96984 32.4154 -6.6043 22.0446 -7.47857 32.8076 -7.08784 -29.5532 TIMING: 2333000 CPU: 6083.51, 0.00257841/step Wall: 6083.51, 0.00257841/step, 5.4913 hours remaining, 206.750000 MB of memory in use. ENERGY: 2333000 650.9759 1814.0744 1845.8059 93.4600 -212975.9057 18003.9715 0.0000 0.0000 34621.6433 -155945.9747 299.7222 -190567.6181 -155847.5775 298.4653 -81.1500 -46.2185 561748.1129 -5.1645 -5.1379 PRESSURE: 2334000 -151.502 -133.365 274.264 -133.365 -56.5642 -28.5124 274.264 -28.5128 0.0253281 GPRESSURE: 2334000 -102.171 -172.172 282.604 -134.574 -68.5271 -40.1339 248.017 4.03073 50.4645 PRESSAVG: 2334000 -5.63955 -32.0602 -30.1758 -32.0601 6.85767 2.19805 -30.1758 2.19802 16.8903 GPRESSAVG: 2334000 -5.51989 -31.736 -30.0957 -31.8512 6.63728 2.30571 -30.3906 1.9047 17.0946 TIMING: 2334000 CPU: 6086.07, 0.00256329/step Wall: 6086.07, 0.00256329/step, 5.45838 hours remaining, 207.078125 MB of memory in use. ENERGY: 2334000 651.7611 1912.3444 1818.6638 115.6284 -212928.8893 18034.9890 0.0000 0.0000 34576.8672 -155818.6354 299.3346 -190395.5026 -155726.1364 299.4631 -69.3468 -40.0778 561758.1958 6.0362 6.0707 PRESSURE: 2335000 -127.555 30.9219 80.054 30.9222 -210.316 80.9756 80.0544 80.9758 170.915 GPRESSURE: 2335000 -143.626 -34.9466 23.6917 15.5881 -112.706 68.8296 -1.27961 17.3567 179.183 PRESSAVG: 2335000 -15.8896 5.77181 2.30153 5.77182 17.5117 -15.7977 2.30153 -15.7977 4.39552 GPRESSAVG: 2335000 -15.9659 5.73942 2.06735 6.01543 17.9333 -15.8271 2.17594 -15.6138 4.12517 TIMING: 2335000 CPU: 6088.63, 0.00256263/step Wall: 6088.63, 0.00256263/step, 5.45627 hours remaining, 207.078125 MB of memory in use. ENERGY: 2335000 674.5778 1856.7687 1834.9486 106.3570 -212802.5437 18055.2970 0.0000 0.0000 34664.1391 -155610.4556 300.0901 -190274.5947 -155516.9287 299.3419 -55.6519 -25.7164 562012.8257 2.0059 2.0309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2335000 WRITING VELOCITIES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2335000 WRITING COORDINATES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2336000 -284.517 41.0731 107.073 41.0734 234.955 -32.2127 107.074 -32.2116 -89.0995 GPRESSURE: 2336000 -243.69 36.2293 54.013 -67.5889 242.393 -11.5272 108.77 -47.5128 -39.3537 PRESSAVG: 2336000 31.2606 -38.5645 -4.22497 -38.5645 4.10496 -30.382 -4.22497 -30.382 -12.166 GPRESSAVG: 2336000 31.4608 -38.9081 -4.14146 -38.7721 3.70629 -30.4197 -4.25976 -30.5944 -12.1085 TIMING: 2336000 CPU: 6091.29, 0.00265678/step Wall: 6091.29, 0.00265678/step, 5.656 hours remaining, 207.078125 MB of memory in use. ENERGY: 2336000 582.5884 1868.7347 1858.6538 110.9410 -212284.1213 17816.5279 0.0000 0.0000 34625.9524 -155420.7230 299.7595 -190046.6754 -155325.5230 299.9460 -46.2205 -13.5504 562865.1289 7.7332 7.6862 LDB: ============= START OF LOAD BALANCING ============== 6095.31 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6095.31 LDB: =============== DONE WITH MIGRATION ================ 6095.31 LDB: ============= START OF LOAD BALANCING ============== 6095.57 LDB: Largest compute 5785 load 0.026344 is 22.0% of average load 0.119556 LDB: Average compute 0.001358 is 1.1% of average load 0.119556 LDB: TIME 6095.57 LOAD: AVG 0.119556 MAX 0.164633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 6095.57 LOAD: AVG 0.119556 MAX 0.164633 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.176 MB LDB: TIME 6095.57 LOAD: AVG 0.119556 MAX 0.164633 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6095.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6095.58 PRESSURE: 2337000 55.7089 -25.7219 2.93812 -25.7214 12.7181 84.3054 2.93783 84.3055 -65.8615 GPRESSURE: 2337000 66.9594 79.1357 -42.9373 57.6891 69.4762 94.6318 115.475 23.8387 -31.3272 PRESSAVG: 2337000 -2.63183 14.2218 16.38 14.2217 3.15665 8.34012 16.38 8.34017 1.50216 GPRESSAVG: 2337000 -3.07284 14.3415 16.5758 14.8152 3.38002 8.16802 16.4789 8.43356 1.67347 TIMING: 2337000 CPU: 6093.87, 0.00257987/step Wall: 6093.87, 0.00257987/step, 5.49154 hours remaining, 205.214844 MB of memory in use. ENERGY: 2337000 648.3866 1897.1799 1849.0141 114.6481 -213214.4547 18231.0318 0.0000 0.0000 34623.9295 -155850.2648 299.7420 -190474.1943 -155755.0327 299.4599 0.8551 35.0361 560856.4428 0.6757 0.6602 PRESSURE: 2338000 128.816 -117.645 -47.353 -117.645 -247.941 22.6326 -47.3535 22.6323 -231.563 GPRESSURE: 2338000 160.384 -53.0828 0.385709 -216.804 -184.127 30.5883 -68.4882 43.8775 -221.261 PRESSAVG: 2338000 34.4356 12.6335 -1.90641 12.6335 -33.5825 4.83428 -1.9064 4.83424 7.79401 GPRESSAVG: 2338000 34.3883 12.5388 -2.25879 12.4093 -33.5934 4.90551 -1.66698 5.43594 7.68402 TIMING: 2338000 CPU: 6096.44, 0.00257256/step Wall: 6096.44, 0.00257256/step, 5.47526 hours remaining, 205.214844 MB of memory in use. ENERGY: 2338000 645.2640 1868.0423 1843.5616 111.8737 -212869.8942 17926.8857 0.0000 0.0000 34713.1799 -155761.0869 300.5147 -190474.2668 -155667.6406 298.9586 -116.8962 -81.6681 561129.0373 2.8824 2.8263 PRESSURE: 2339000 -27.2396 -64.075 221.004 -64.0755 -121.406 82.5177 221.003 82.5176 26.6563 GPRESSURE: 2339000 -23.9609 14.1663 216.997 -70.9056 -28.3563 9.68597 244.611 104.907 32.3767 PRESSAVG: 2339000 10.2644 31.7076 8.48098 31.7075 -4.4419 -12.6055 8.48101 -12.6054 -2.03282 GPRESSAVG: 2339000 9.89347 31.538 8.48667 32.4868 -4.37135 -12.3362 8.12325 -13.0914 -1.88809 TIMING: 2339000 CPU: 6099, 0.00256408/step Wall: 6099, 0.00256408/step, 5.4565 hours remaining, 205.214844 MB of memory in use. ENERGY: 2339000 626.7633 1925.9085 1836.6736 97.0001 -212688.5252 18032.6462 0.0000 0.0000 34553.1122 -155616.4214 299.1289 -190169.5335 -155526.8583 299.3321 -40.6631 -6.6468 562654.9544 1.2632 1.2113 WRITING VELOCITIES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2340000 WRITING COORDINATES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2340000 -47.6803 14.3893 59.8487 14.3878 28.8408 80.1386 59.849 80.1399 -180.138 GPRESSURE: 2340000 9.95691 -12.3479 14.9073 19.5962 53.3524 97.7664 131.848 94.3552 -168.31 PRESSAVG: 2340000 -24.007 9.26593 20.2891 9.26593 17.3158 -3.06929 20.2891 -3.06931 4.64481 GPRESSAVG: 2340000 -23.8829 9.66869 20.4401 9.12839 17.2064 -2.86534 20.7572 -2.78783 4.70877 TIMING: 2340000 CPU: 6101.59, 0.00258956/step Wall: 6101.59, 0.00258956/step, 5.51 hours remaining, 205.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340000 665.0536 1859.1275 1809.9990 111.6851 -212966.3493 18240.6666 0.0000 0.0000 34543.1567 -155736.6610 299.0428 -190279.8177 -155641.5821 300.0667 -66.3260 -35.0002 562276.0315 -0.6822 -0.6559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2340000 LDB: ============= START OF LOAD BALANCING ============== 6105.62 LDB: ============== END OF LOAD BALANCING =============== 6105.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6105.62 LDB: ============= START OF LOAD BALANCING ============== 6105.87 LDB: Largest compute 5785 load 0.026424 is 22.1% of average load 0.119541 LDB: Average compute 0.001361 is 1.1% of average load 0.119541 LDB: TIME 6105.88 LOAD: AVG 0.119541 MAX 0.164534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.805 MB LDB: TIME 6105.88 LOAD: AVG 0.119541 MAX 0.164534 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.805 MB LDB: TIME 6105.88 LOAD: AVG 0.119541 MAX 0.164534 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.805 MB LDB: ============== END OF LOAD BALANCING =============== 6105.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6105.88 PRESSURE: 2341000 -154.2 -10.0353 -53.4937 -10.036 22.574 195.67 -53.4946 195.669 147.083 GPRESSURE: 2341000 -155.821 -41.2512 -119.544 13.6048 59.7765 123.728 -48.9088 121.074 205.628 PRESSAVG: 2341000 -9.00546 21.243 -19.0266 21.243 -5.79078 38.93 -19.0266 38.9301 -1.15208 GPRESSAVG: 2341000 -8.74396 21.0403 -18.7676 21.3173 -5.65763 38.7741 -19.3628 38.874 -1.39435 TIMING: 2341000 CPU: 6104.18, 0.00258656/step Wall: 6104.18, 0.00258656/step, 5.50291 hours remaining, 207.472656 MB of memory in use. ENERGY: 2341000 626.8362 1914.1208 1833.0153 107.7820 -213216.6206 18306.6190 0.0000 0.0000 34526.0695 -155902.1779 298.8948 -190428.2474 -155814.1004 298.9550 5.1523 36.5277 562488.6777 -5.3161 -5.2653 PRESSURE: 2342000 -98.794 97.7268 111.111 97.7267 -2.64306 -107.818 111.111 -107.818 -92.5722 GPRESSURE: 2342000 -75.0712 62.0759 154.305 111.041 49.3306 -128.053 118.05 -83.0358 -74.6341 PRESSAVG: 2342000 -18.1802 -11.5826 12.3674 -11.5826 -2.29928 -20.7379 12.3674 -20.7379 19.1449 GPRESSAVG: 2342000 -18.1859 -11.6008 12.0966 -11.9645 -2.39277 -20.7938 12.6965 -20.4931 19.1643 TIMING: 2342000 CPU: 6106.76, 0.00257636/step Wall: 6106.76, 0.00257636/step, 5.4805 hours remaining, 207.472656 MB of memory in use. ENERGY: 2342000 627.2756 1856.4829 1840.3493 104.3483 -212803.3694 18063.7395 0.0000 0.0000 34785.3334 -155525.8405 301.1393 -190311.1738 -155428.3982 299.6276 -64.6698 -33.4582 563636.8330 -0.4449 -0.4714 PRESSURE: 2343000 -171.321 18.8911 74.9781 18.8907 -168.949 72.7505 74.9766 72.7513 108.08 GPRESSURE: 2343000 -174.956 -49.0025 44.8371 -2.70516 -107.125 26.9877 80.5766 86.1016 144.628 PRESSAVG: 2343000 -0.529406 17.3052 3.32278 17.3053 25.1758 7.30401 3.32277 7.30401 -30.0108 GPRESSAVG: 2343000 -0.379571 17.4391 3.31585 17.4339 24.9432 7.59666 3.37564 7.43911 -30.056 TIMING: 2343000 CPU: 6109.33, 0.00256851/step Wall: 6109.33, 0.00256851/step, 5.46307 hours remaining, 207.472656 MB of memory in use. ENERGY: 2343000 604.2043 1905.2242 1836.6971 118.8177 -212577.2247 17993.5617 0.0000 0.0000 34507.2369 -155611.4829 298.7318 -190118.7197 -155517.4023 299.1728 -77.3966 -45.8175 562696.8906 -1.7881 -1.8308 PRESSURE: 2344000 -180.621 -49.8918 173.735 -49.8931 -82.5385 -15.5582 173.736 -15.5583 -143.048 GPRESSURE: 2344000 -129.123 -115.696 130.838 6.85198 -81.634 -79.8509 162.749 71.9708 -95.5573 PRESSAVG: 2344000 -10.4246 5.88999 -6.37794 5.88999 -1.82933 -7.51996 -6.37795 -7.5199 13.2357 GPRESSAVG: 2344000 -10.0669 6.06281 -6.65051 5.71997 -1.9 -8.03337 -6.02831 -7.58351 12.9365 TIMING: 2344000 CPU: 6111.89, 0.00255949/step Wall: 6111.89, 0.00255949/step, 5.44317 hours remaining, 207.472656 MB of memory in use. ENERGY: 2344000 635.4723 1869.8614 1842.7117 102.6564 -212953.0437 17962.8930 0.0000 0.0000 34719.7960 -155819.6529 300.5719 -190539.4489 -155727.7298 299.3554 -135.4025 -102.1049 562490.0041 0.3272 0.3232 LDB: ============= START OF LOAD BALANCING ============== 6115.91 LDB: ============== END OF LOAD BALANCING =============== 6115.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6115.91 LDB: ============= START OF LOAD BALANCING ============== 6116.17 LDB: Largest compute 5785 load 0.024947 is 20.9% of average load 0.119612 LDB: Average compute 0.001361 is 1.1% of average load 0.119612 LDB: TIME 6116.17 LOAD: AVG 0.119612 MAX 0.166557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.379 MB LDB: TIME 6116.17 LOAD: AVG 0.119612 MAX 0.166557 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.379 MB LDB: TIME 6116.17 LOAD: AVG 0.119612 MAX 0.166557 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.379 MB LDB: ============== END OF LOAD BALANCING =============== 6116.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6116.18 PRESSURE: 2345000 102.839 -158.216 36.6019 -158.218 2.75481 35.0466 36.6029 35.0462 -43.6783 GPRESSURE: 2345000 131.526 -159.739 112.395 -135.836 41.2264 -26.578 -8.47209 26.5801 -9.02968 PRESSAVG: 2345000 38.0196 4.03686 -1.02714 4.03686 -32.4415 7.51735 -1.02711 7.51736 -6.07296 GPRESSAVG: 2345000 37.7705 3.76888 -0.609551 4.42347 -32.2989 7.49886 -1.64779 7.41486 -5.9769 TIMING: 2345000 CPU: 6114.47, 0.0025896/step Wall: 6114.47, 0.0025896/step, 5.5065 hours remaining, 207.203125 MB of memory in use. ENERGY: 2345000 626.6535 1889.7585 1861.0913 107.3059 -212996.7789 18206.9951 0.0000 0.0000 34351.8903 -155953.0842 297.3870 -190304.9746 -155866.9381 298.9305 20.6383 54.5741 562595.1908 -0.1650 -0.1684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2345000 WRITING COORDINATES TO RESTART FILE AT STEP 2345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2346000 217.106 57.0142 85.3115 57.0148 309.938 -187.657 85.31 -187.656 202.421 GPRESSURE: 2346000 189.761 45.827 76.9432 43.9197 410.083 -148.058 81.0968 -170.485 239.683 PRESSAVG: 2346000 7.41794 -8.71315 -4.36775 -8.71316 -0.00492938 -1.24822 -4.36773 -1.24819 -15.4227 GPRESSAVG: 2346000 7.3964 -8.91619 -3.95562 -8.8196 0.0132834 -1.08033 -4.54392 -1.18533 -15.346 TIMING: 2346000 CPU: 6117.07, 0.00259281/step Wall: 6117.07, 0.00259281/step, 5.5126 hours remaining, 207.203125 MB of memory in use. ENERGY: 2346000 630.6261 1860.5282 1821.8578 99.0445 -213395.5504 18539.2210 0.0000 0.0000 34535.1714 -155909.1013 298.9736 -190444.2727 -155812.8356 298.5008 243.1549 279.8426 560929.2387 -2.6699 -2.6454 PRESSURE: 2347000 -279.029 -93.9652 -70.9701 -93.9636 59.5629 40.4834 -70.9706 40.4821 -94.8427 GPRESSURE: 2347000 -262.413 -82.9928 -110.335 -77.9463 121.137 59.6983 -111.462 22.9445 -66.5512 PRESSAVG: 2347000 25.2956 17.2753 11.8944 17.2753 -49.8655 -30.5641 11.8944 -30.564 17.2165 GPRESSAVG: 2347000 25.4517 17.36 11.3269 17.5806 -50.0491 -30.9856 12.2019 -30.3945 17.4967 TIMING: 2347000 CPU: 6119.64, 0.00256947/step Wall: 6119.64, 0.00256947/step, 5.46226 hours remaining, 207.203125 MB of memory in use. ENERGY: 2347000 600.9840 1907.3352 1829.2760 110.8287 -212682.9395 18032.8034 0.0000 0.0000 34617.4522 -155584.2600 299.6859 -190201.7122 -155488.9621 299.4258 -104.7695 -69.2758 561344.8202 -2.4511 -2.3669 PRESSURE: 2348000 -14.0396 107.664 32.7242 107.664 -55.3316 -200.93 32.7239 -200.929 42.8908 GPRESSURE: 2348000 21.0888 186.254 50.8743 82.6504 14.8701 -129.804 40.0556 -186.085 42.3807 PRESSAVG: 2348000 -2.77221 18.7051 -2.43786 18.7051 10.1959 -10.0176 -2.43784 -10.0176 -14.9603 GPRESSAVG: 2348000 -2.76182 19.3108 -2.12743 18.0129 10.2794 -9.6336 -2.67534 -10.6764 -15.1583 TIMING: 2348000 CPU: 6122.21, 0.00257307/step Wall: 6122.21, 0.00257307/step, 5.46921 hours remaining, 207.203125 MB of memory in use. ENERGY: 2348000 663.8398 1896.7445 1854.9422 101.7050 -212797.6866 18121.2880 0.0000 0.0000 34435.7831 -155723.3841 298.1132 -190159.1671 -155629.5006 299.4513 -8.8268 26.1132 562101.7271 -2.5122 -2.5469 LDB: ============= START OF LOAD BALANCING ============== 6126.23 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6126.23 LDB: =============== DONE WITH MIGRATION ================ 6126.23 LDB: ============= START OF LOAD BALANCING ============== 6126.49 LDB: Largest compute 5785 load 0.024641 is 20.6% of average load 0.119552 LDB: Average compute 0.001365 is 1.1% of average load 0.119552 LDB: TIME 6126.49 LOAD: AVG 0.119552 MAX 0.166708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.746 MB LDB: TIME 6126.49 LOAD: AVG 0.119552 MAX 0.166708 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.953 MB LDB: TIME 6126.49 LOAD: AVG 0.119552 MAX 0.166708 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.953 MB LDB: ============== END OF LOAD BALANCING =============== 6126.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6126.5 PRESSURE: 2349000 -54.4267 10.1505 -50.1661 10.1501 -140.655 -92.1135 -50.1665 -92.114 177.871 GPRESSURE: 2349000 -16.0093 -24.7392 -83.5279 -36.6583 -74.5775 -162.631 15.769 4.18127 177.63 PRESSAVG: 2349000 13.2448 11.7067 -23.5348 11.7067 -0.540787 18.5698 -23.5348 18.5698 9.56245 GPRESSAVG: 2349000 12.9396 10.8675 -24.1537 12.1281 -0.593529 18.5207 -23.1507 18.7547 9.81422 TIMING: 2349000 CPU: 6124.79, 0.00257597/step Wall: 6124.79, 0.00257597/step, 5.47464 hours remaining, 205.527344 MB of memory in use. ENERGY: 2349000 660.6309 1943.8722 1829.8965 101.7210 -212819.0595 18112.2158 0.0000 0.0000 34657.8912 -155512.8319 300.0360 -190170.7231 -155422.1005 299.7132 -5.7367 29.0144 561643.1279 7.4221 7.3868 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2350000 WRITING COORDINATES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2350000 67.6332 78.3765 87.7908 78.3765 108.065 -38.8739 87.7896 -38.8744 218.179 GPRESSURE: 2350000 99.1794 64.8032 34.8521 44.6908 139.977 -53.2543 49.6598 -72.7959 254.238 PRESSAVG: 2350000 -3.96318 -14.3404 19.6219 -14.3404 -26.3862 2.41926 19.6219 2.41929 50.8839 GPRESSAVG: 2350000 -4.01938 -14.2455 19.9967 -14.5878 -26.4986 2.3358 19.6452 2.96975 50.6116 TIMING: 2350000 CPU: 6127.43, 0.00264839/step Wall: 6127.43, 0.00264839/step, 5.62783 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2350000 670.5686 1886.3026 1830.1948 112.1354 -212998.6420 18496.9142 0.0000 0.0000 34404.1938 -155598.3326 297.8397 -190002.5264 -155504.8619 300.0439 131.2923 164.4647 562584.6039 6.8449 6.6979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2350000 WRITING VELOCITIES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2351000 -224.241 35.8892 -49.0147 35.8901 89.8667 42.7881 -49.0148 42.7869 -166.117 GPRESSURE: 2351000 -133.624 44.8766 -51.5315 55.3413 74.8227 -12.6094 -33.3168 32.5235 -139.853 PRESSAVG: 2351000 39.4717 28.2347 -8.05346 28.2348 -8.95585 23.3727 -8.05347 23.3727 -18.9955 GPRESSAVG: 2351000 39.511 28.4662 -8.08091 28.4052 -9.33022 23.1964 -8.31389 22.9958 -18.7105 TIMING: 2351000 CPU: 6130, 0.00256953/step Wall: 6130, 0.00256953/step, 5.45954 hours remaining, 205.539062 MB of memory in use. ENERGY: 2351000 658.7441 1937.8017 1836.3937 106.2167 -213081.8808 18138.8892 0.0000 0.0000 34419.0635 -155984.7719 297.9685 -190403.8354 -155898.4110 299.3009 -100.1637 -66.2179 562470.6019 3.8401 3.8234 PRESSURE: 2352000 -110.51 75.3611 174.814 75.3602 -33.1758 49.1748 174.813 49.1745 -75.5496 GPRESSURE: 2352000 -120.483 37.8108 140.77 155.29 -30.4012 90.0494 175.263 0.745771 25.1315 PRESSAVG: 2352000 -5.68084 6.24782 10.2132 6.24782 -22.8781 2.73832 10.2132 2.73831 40.2404 GPRESSAVG: 2352000 -6.01573 6.1289 10.005 5.95521 -22.6835 2.93844 10.6115 2.65934 40.4936 TIMING: 2352000 CPU: 6132.57, 0.0025668/step Wall: 6132.57, 0.0025668/step, 5.45303 hours remaining, 205.539062 MB of memory in use. ENERGY: 2352000 649.9581 1891.7075 1830.3452 108.5439 -212894.5389 18113.3383 0.0000 0.0000 34489.8506 -155810.7952 298.5813 -190300.6458 -155716.4711 298.6963 -73.0784 -41.9176 563368.6525 3.8938 3.9314 LDB: ============= START OF LOAD BALANCING ============== 6136.59 LDB: ============== END OF LOAD BALANCING =============== 6136.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6136.59 LDB: ============= START OF LOAD BALANCING ============== 6136.85 LDB: Largest compute 5785 load 0.024571 is 20.6% of average load 0.119511 LDB: Average compute 0.001366 is 1.1% of average load 0.119511 LDB: TIME 6136.85 LOAD: AVG 0.119511 MAX 0.165011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.125 MB LDB: TIME 6136.85 LOAD: AVG 0.119511 MAX 0.165011 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.328 MB LDB: TIME 6136.85 LOAD: AVG 0.119511 MAX 0.165011 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6136.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6136.86 PRESSURE: 2353000 56.7141 154.278 -129.155 154.279 106.33 53.398 -129.155 53.3999 -107.663 GPRESSURE: 2353000 30.8841 104.599 -76.6071 125.632 108.76 4.22188 -136.405 52.7424 4.35743 PRESSAVG: 2353000 -11.5952 8.2565 0.862074 8.25651 5.72999 8.2617 0.862075 8.26175 21.0346 GPRESSAVG: 2353000 -11.4839 8.01837 1.50924 8.80112 5.72799 7.77308 0.559841 8.60523 20.8484 TIMING: 2353000 CPU: 6135.16, 0.00258483/step Wall: 6135.16, 0.00258483/step, 5.4906 hours remaining, 205.054688 MB of memory in use. ENERGY: 2353000 678.2120 1910.7402 1809.9649 111.1709 -213369.1064 18258.3664 0.0000 0.0000 34680.0209 -155920.6311 300.2276 -190600.6521 -155825.7208 299.2413 18.4602 48.0004 561329.8291 5.0564 5.0308 PRESSURE: 2354000 8.5893 83.7443 57.4221 83.7433 -35.571 70.8301 57.4229 70.8297 114.505 GPRESSURE: 2354000 62.3744 41.5141 4.35677 73.0756 -22.924 27.6327 135.034 39.728 161.74 PRESSAVG: 2354000 30.912 0.757435 23.9098 0.757457 -44.8927 -7.79783 23.9098 -7.79781 8.63327 GPRESSAVG: 2354000 30.9367 1.11624 23.4977 0.193769 -44.9388 -7.04453 24.1221 -8.49013 8.61808 TIMING: 2354000 CPU: 6137.73, 0.00257596/step Wall: 6137.73, 0.00257596/step, 5.47104 hours remaining, 205.054688 MB of memory in use. ENERGY: 2354000 625.5702 1893.0645 1848.8764 111.3378 -213415.5049 18485.4596 0.0000 0.0000 34474.1704 -155977.0260 298.4455 -190451.1964 -155883.7197 298.8022 29.1746 67.0635 561472.0401 -1.7825 -1.7947 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2355000 WRITING COORDINATES TO RESTART FILE AT STEP 2355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2355000 214.24 -50.3747 -178.96 -50.3733 -58.3787 7.19223 -178.962 7.19203 -402.019 GPRESSURE: 2355000 277.272 -42.8642 -153.215 -45.3715 -69.0331 30.4463 -151.765 69.2798 -349.561 PRESSAVG: 2355000 1.59612 -23.0777 -13.4305 -23.0777 -41.2532 12.1871 -13.4305 12.1872 35.4533 GPRESSAVG: 2355000 1.22956 -23.4017 -13.0857 -22.972 -41.0291 11.6631 -13.464 12.4257 35.2172 TIMING: 2355000 CPU: 6140.31, 0.00258272/step Wall: 6140.31, 0.00258272/step, 5.4847 hours remaining, 205.179688 MB of memory in use. ENERGY: 2355000 634.1856 1900.0699 1849.5851 122.8294 -212634.3569 17968.7720 0.0000 0.0000 34624.9856 -155533.9291 299.7512 -190158.9148 -155440.8154 298.6928 -82.0526 -47.1077 561313.9700 -1.4013 -1.5275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2355000 PRESSURE: 2356000 24.9103 25.9907 60.0771 25.9907 -198.183 -83.3447 60.0765 -83.3456 -171.919 GPRESSURE: 2356000 101.654 -43.3858 44.2668 78.28 -191.635 -116.439 82.7065 -59.4849 -146.496 PRESSAVG: 2356000 11.6658 29.8795 -23.9576 29.8795 -31.4202 -23.4907 -23.9576 -23.4906 7.67281 GPRESSAVG: 2356000 11.604 30.5794 -24.6261 29.8589 -31.6685 -23.2243 -23.8161 -23.3089 8.06539 TIMING: 2356000 CPU: 6142.89, 0.00257138/step Wall: 6142.89, 0.00257138/step, 5.45989 hours remaining, 205.179688 MB of memory in use. ENERGY: 2356000 634.4983 1866.5406 1842.1283 119.3624 -212832.6424 17897.9599 0.0000 0.0000 34688.5783 -155783.5747 300.3017 -190472.1530 -155690.5573 299.1385 -115.0639 -78.8258 561196.1393 -4.0272 -3.9997 LDB: ============= START OF LOAD BALANCING ============== 6146.91 LDB: ============== END OF LOAD BALANCING =============== 6146.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6146.91 LDB: ============= START OF LOAD BALANCING ============== 6147.16 LDB: Largest compute 5785 load 0.024830 is 20.8% of average load 0.119530 LDB: Average compute 0.001368 is 1.1% of average load 0.119530 LDB: TIME 6147.17 LOAD: AVG 0.11953 MAX 0.163722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.77 MB LDB: TIME 6147.17 LOAD: AVG 0.11953 MAX 0.163722 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.977 MB LDB: TIME 6147.17 LOAD: AVG 0.11953 MAX 0.163722 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.977 MB LDB: ============== END OF LOAD BALANCING =============== 6147.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6147.17 PRESSURE: 2357000 -233.855 50.0692 -20.298 50.0698 -99.2297 151.578 -20.299 151.581 -114.758 GPRESSURE: 2357000 -206.36 56.4474 -80.438 71.7147 -76.2861 59.6381 -56.6523 113.952 -74.7319 PRESSAVG: 2357000 16.1099 23.7281 16.0332 23.7281 14.7578 34.1684 16.0332 34.1684 -10.3281 GPRESSAVG: 2357000 16.2939 23.8657 16.2849 24.0211 14.6757 33.9999 16.0321 34.1499 -10.3097 TIMING: 2357000 CPU: 6145.46, 0.0025777/step Wall: 6145.46, 0.0025777/step, 5.47261 hours remaining, 204.589844 MB of memory in use. ENERGY: 2357000 654.2625 1929.4033 1850.7748 112.8537 -213087.6285 17945.5065 0.0000 0.0000 34451.9939 -156142.8337 298.2536 -190594.8276 -156048.3727 298.9241 -149.2808 -119.1260 562144.0546 6.8465 6.8866 PRESSURE: 2358000 -41.9074 360.32 11.5958 360.32 -216.973 34.8175 11.5949 34.8165 -3.34988 GPRESSURE: 2358000 21.7398 319.371 66.7239 292.925 -218.478 97.0309 -36.776 -19.1553 37.8141 PRESSAVG: 2358000 28.3122 19.6244 -18.5222 19.6244 -14.8535 6.48679 -18.5222 6.4868 -13.4906 GPRESSAVG: 2358000 28.5002 19.5863 -18.4088 19.5934 -14.9513 6.74139 -18.717 6.25236 -13.6911 TIMING: 2358000 CPU: 6148.03, 0.00256191/step Wall: 6148.03, 0.00256191/step, 5.43837 hours remaining, 204.589844 MB of memory in use. ENERGY: 2358000 639.9157 1908.9223 1834.2301 103.9433 -213267.3973 18065.9776 0.0000 0.0000 34562.4057 -156152.0025 299.2094 -190714.4083 -156059.7181 298.5077 -87.4101 -52.9748 562146.7109 -0.0106 -0.0474 PRESSURE: 2359000 3.86161 -2.20336 40.0322 -2.20235 -59.1278 -8.5179 40.0309 -8.51829 -99.596 GPRESSURE: 2359000 39.3429 31.3143 -27.4656 3.4101 -28.2932 42.1269 135.579 -51.3462 -76.9335 PRESSAVG: 2359000 36.6376 36.1245 8.87272 36.1245 -30.3696 1.19094 8.87266 1.19097 5.14729 GPRESSAVG: 2359000 36.2633 36.0942 8.79227 36.3836 -30.184 1.2356 9.01525 1.18689 5.00995 TIMING: 2359000 CPU: 6150.59, 0.00256094/step Wall: 6150.59, 0.00256094/step, 5.4356 hours remaining, 204.589844 MB of memory in use. ENERGY: 2359000 620.2252 1894.5235 1811.8498 113.2715 -213297.3598 18163.3864 0.0000 0.0000 34310.6502 -156383.4532 297.0299 -190694.1034 -156291.9847 297.6645 -51.6207 -21.9613 562502.0004 3.8051 3.6964 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2360000 WRITING COORDINATES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2360000 -205.112 67.0201 43.5067 67.0204 -26.1918 126.532 43.5055 126.532 181.408 GPRESSURE: 2360000 -151.116 65.6384 51.2459 16.0043 -19.8501 117.73 -74.7581 70.1238 218.553 PRESSAVG: 2360000 -5.88263 16.6351 -2.83152 16.6351 -2.00126 2.62176 -2.83155 2.62177 -4.39593 GPRESSAVG: 2360000 -5.99216 16.5948 -2.64967 16.4309 -2.1929 2.34836 -2.70269 2.61805 -4.0395 TIMING: 2360000 CPU: 6153.16, 0.00257792/step Wall: 6153.16, 0.00257792/step, 5.47092 hours remaining, 204.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360000 632.0438 1843.6323 1834.2638 111.8411 -213041.7583 18070.5800 0.0000 0.0000 34628.5470 -155920.8502 299.7820 -190549.3972 -155826.4590 298.3410 -16.6319 15.8623 562516.8934 -4.0933 -4.0749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2360000 WRITING VELOCITIES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6157.19 LDB: ============== END OF LOAD BALANCING =============== 6157.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6157.19 LDB: ============= START OF LOAD BALANCING ============== 6157.45 LDB: Largest compute 5785 load 0.026420 is 22.1% of average load 0.119568 LDB: Average compute 0.001366 is 1.1% of average load 0.119568 LDB: TIME 6157.45 LOAD: AVG 0.119568 MAX 0.166435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.895 MB LDB: TIME 6157.45 LOAD: AVG 0.119568 MAX 0.166435 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.895 MB LDB: TIME 6157.45 LOAD: AVG 0.119568 MAX 0.166435 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.895 MB LDB: ============== END OF LOAD BALANCING =============== 6157.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6157.46 PRESSURE: 2361000 -19.5633 -91.944 16.4696 -91.9449 44.6235 -26.2685 16.4703 -26.2683 -36.6582 GPRESSURE: 2361000 -7.75558 -139.969 74.1684 -39.2206 55.6463 -104.774 -74.9752 -27.1997 42.6294 PRESSAVG: 2361000 -14.6205 13.4641 12.6151 13.464 -8.21862 -22.6327 12.6151 -22.6327 10.9525 GPRESSAVG: 2361000 -14.7091 13.6746 12.324 13.7086 -8.34194 -22.7413 12.3425 -22.5513 10.7636 TIMING: 2361000 CPU: 6155.75, 0.00258556/step Wall: 6155.75, 0.00258556/step, 5.48641 hours remaining, 206.242188 MB of memory in use. ENERGY: 2361000 589.9454 1873.6596 1810.7798 111.7036 -212714.9717 18075.7929 0.0000 0.0000 34360.5515 -155892.5389 297.4619 -190253.0904 -155804.8281 299.0059 -3.8660 30.1734 562106.0232 -3.9622 -4.0958 PRESSURE: 2362000 -196.286 -17.8434 -15.9017 -17.8438 -162.031 -58.1558 -15.9014 -58.1555 -11.3577 GPRESSURE: 2362000 -189.333 -17.0643 -75.4306 -6.94139 -87.4544 -8.82539 55.1053 -72.6008 12.5014 PRESSAVG: 2362000 2.73724 16.8975 -16.6027 16.8975 14.0079 11.1724 -16.6027 11.1724 -9.72489 GPRESSAVG: 2362000 2.77528 16.9203 -16.584 16.7955 14.1356 11.4553 -16.4898 11.0666 -9.8647 TIMING: 2362000 CPU: 6158.31, 0.00256304/step Wall: 6158.31, 0.00256304/step, 5.43791 hours remaining, 206.511719 MB of memory in use. ENERGY: 2362000 624.3482 1802.4757 1855.5252 113.2702 -212937.2264 18029.0643 0.0000 0.0000 34543.9292 -155968.6135 299.0494 -190512.5427 -155874.7568 298.3521 -123.2250 -88.0953 562150.4968 2.3401 2.3487 PRESSURE: 2363000 -409.945 192.947 -49.996 192.947 -349.929 24.1057 -49.9956 24.1064 -60.3753 GPRESSURE: 2363000 -403.784 143.598 -41.9774 143.919 -357.684 2.52851 -15.7392 -68.2899 43.3904 PRESSAVG: 2363000 -1.72567 9.11735 -30.4115 9.1173 0.240755 15.6458 -30.4115 15.6458 5.51088 GPRESSAVG: 2363000 -1.67075 8.79497 -30.9727 9.21073 0.086218 15.1233 -30.3086 16.0236 5.56758 TIMING: 2363000 CPU: 6160.88, 0.00256817/step Wall: 6160.88, 0.00256817/step, 5.44809 hours remaining, 206.511719 MB of memory in use. ENERGY: 2363000 631.7241 1852.7040 1827.5162 98.8258 -212603.6583 17891.0487 0.0000 0.0000 34348.8439 -155952.9955 297.3606 -190301.8394 -155855.4640 298.9134 -273.4164 -239.3595 564586.6547 1.3420 1.3277 PRESSURE: 2364000 146.192 -8.29129 -0.401471 -8.2916 92.3576 108.332 -0.402296 108.332 -136.088 GPRESSURE: 2364000 171.933 31.2185 48.598 71.8956 110.545 113.812 7.24872 85.6093 -90.5258 PRESSAVG: 2364000 -9.75559 4.69516 27.5531 4.69519 26.598 0.445952 27.5531 0.445945 -16.7171 GPRESSAVG: 2364000 -9.92388 4.89017 27.797 4.54322 26.5708 0.414589 27.7798 0.581352 -16.6969 TIMING: 2364000 CPU: 6163.45, 0.00256757/step Wall: 6163.45, 0.00256757/step, 5.4461 hours remaining, 206.511719 MB of memory in use. ENERGY: 2364000 630.1650 1884.1128 1827.7644 114.9192 -213228.0697 18247.3389 0.0000 0.0000 34521.8771 -156001.8923 298.8585 -190523.7694 -155906.5917 298.8576 34.1539 63.9841 562700.7143 0.0418 -0.0167 LDB: ============= START OF LOAD BALANCING ============== 6167.47 LDB: ============== END OF LOAD BALANCING =============== 6167.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6167.47 LDB: ============= START OF LOAD BALANCING ============== 6167.73 LDB: Largest compute 5785 load 0.024363 is 20.4% of average load 0.119511 LDB: Average compute 0.001362 is 1.1% of average load 0.119511 LDB: TIME 6167.73 LOAD: AVG 0.119511 MAX 0.166109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.617 MB LDB: TIME 6167.73 LOAD: AVG 0.119511 MAX 0.166109 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.637 MB LDB: TIME 6167.73 LOAD: AVG 0.119511 MAX 0.166109 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6167.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6167.74 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2365000 WRITING COORDINATES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2365000 249.954 19.3906 144.688 19.3902 571.499 -155.155 144.688 -155.155 189.747 GPRESSURE: 2365000 290.992 -35.6 153.095 44.1729 567.22 -150.496 170.414 -264.215 243.107 PRESSAVG: 2365000 -14.3965 -13.2238 8.1668 -13.2238 40.5858 -25.3889 8.16679 -25.3889 -4.08057 GPRESSAVG: 2365000 -14.2707 -13.1013 7.88407 -13.2181 40.681 -25.3088 7.94262 -25.6177 -4.49701 TIMING: 2365000 CPU: 6166.11, 0.00265886/step Wall: 6166.11, 0.00265886/step, 5.63901 hours remaining, 205.101562 MB of memory in use. ENERGY: 2365000 619.9396 1851.7780 1840.2093 106.0143 -213127.9022 18642.7634 0.0000 0.0000 34617.8371 -155449.3606 299.6893 -190067.1977 -155349.4207 299.3621 337.0667 367.1067 560562.5340 7.3696 7.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2365000 PRESSURE: 2366000 24.0435 -8.09974 -84.0517 -8.10018 -20.0077 -32.4923 -84.053 -32.4921 163.084 GPRESSURE: 2366000 24.4314 -104.539 -58.5587 6.45533 78.4717 -9.81136 -119.575 28.4003 179.421 PRESSAVG: 2366000 -14.5691 35.682 12.6571 35.682 -0.468179 36.8923 12.6571 36.8923 12.9025 GPRESSAVG: 2366000 -14.7133 36.3228 12.9654 35.4883 -0.802304 36.8662 12.3224 37.0166 13.3407 TIMING: 2366000 CPU: 6168.69, 0.00258265/step Wall: 6168.69, 0.00258265/step, 5.47664 hours remaining, 205.101562 MB of memory in use. ENERGY: 2366000 647.2529 1875.3099 1812.0974 101.7684 -212905.5232 18280.6494 0.0000 0.0000 34477.9997 -155710.4454 298.4787 -190188.4451 -155607.5422 299.4782 55.7065 94.1080 562808.4477 -0.7116 -0.7250 PRESSURE: 2367000 -207.547 -178.157 -149.983 -178.158 -33.4669 9.69711 -149.985 9.69916 88.8 GPRESSURE: 2367000 -144.104 -198.906 -249.527 -189.341 -14.9017 -3.37993 -40.4079 37.5637 108.82 PRESSAVG: 2367000 -6.75642 0.845378 -1.86351 0.845377 -9.30647 -18.6755 -1.86351 -18.6754 9.63854 GPRESSAVG: 2367000 -6.8083 0.454541 -2.15121 0.567644 -9.28918 -18.1528 -1.3812 -18.8837 9.51669 TIMING: 2367000 CPU: 6171.26, 0.00257233/step Wall: 6171.26, 0.00257233/step, 5.45406 hours remaining, 205.101562 MB of memory in use. ENERGY: 2367000 643.2247 1856.0333 1812.6621 103.3229 -212592.3263 18058.1791 0.0000 0.0000 34426.5322 -155692.3720 298.0331 -190118.9043 -155605.2165 298.9581 -50.7380 -16.7288 562977.5741 -2.1415 -2.1936 PRESSURE: 2368000 -135.427 -54.2326 99.9674 -54.232 39.1846 -41.942 99.968 -41.9427 67.069 GPRESSURE: 2368000 -83.3804 -100.489 89.0117 -71.6775 50.2206 -56.3749 91.126 -40.2524 105.993 PRESSAVG: 2368000 -25.6885 -12.4163 -8.60336 -12.4162 -3.11927 -21.3741 -8.60333 -21.3741 8.23662 GPRESSAVG: 2368000 -25.6227 -12.8304 -8.17398 -11.9653 -3.07432 -22.1442 -8.43386 -21.1522 7.92318 TIMING: 2368000 CPU: 6173.86, 0.00259374/step Wall: 6173.86, 0.00259374/step, 5.49874 hours remaining, 205.101562 MB of memory in use. ENERGY: 2368000 613.8935 1913.8806 1804.2570 99.1444 -212954.5561 18242.3505 0.0000 0.0000 34382.1021 -155898.9282 297.6485 -190281.0303 -155808.4904 298.8523 -9.7245 24.2779 562689.6752 -6.8570 -6.9246 LDB: ============= START OF LOAD BALANCING ============== 6177.88 LDB: ============== END OF LOAD BALANCING =============== 6177.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6177.88 LDB: ============= START OF LOAD BALANCING ============== 6178.14 LDB: Largest compute 5785 load 0.024700 is 20.7% of average load 0.119526 LDB: Average compute 0.001356 is 1.1% of average load 0.119526 LDB: TIME 6178.14 LOAD: AVG 0.119526 MAX 0.168327 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 6178.14 LOAD: AVG 0.119526 MAX 0.168327 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.176 MB LDB: TIME 6178.14 LOAD: AVG 0.119526 MAX 0.168327 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6178.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6178.15 PRESSURE: 2369000 168.071 56.7284 -124.519 56.727 109.831 -52.1454 -124.518 -52.1447 269.024 GPRESSURE: 2369000 201.681 38.7627 -219.344 83.3878 157.677 -32.3328 -89.8041 -55.9 285.549 PRESSAVG: 2369000 13.1847 6.73887 -9.548 6.73881 -0.863789 -28.606 -9.54799 -28.6061 16.4388 GPRESSAVG: 2369000 13.0323 7.17018 -10.1106 6.43215 -0.648197 -28.1583 -9.51866 -28.4516 16.658 TIMING: 2369000 CPU: 6176.44, 0.00258554/step Wall: 6176.44, 0.00258554/step, 5.48062 hours remaining, 205.410156 MB of memory in use. ENERGY: 2369000 606.8411 1910.6921 1822.5917 112.2462 -213362.2173 18309.4917 0.0000 0.0000 34454.3132 -156146.0413 298.2736 -190600.3545 -156046.9938 298.1810 182.3088 214.9691 559667.1183 9.5866 9.6807 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2370000 WRITING COORDINATES TO RESTART FILE AT STEP 2370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2370000 -252.435 136.086 88.3581 136.085 -102.143 35.73 88.3581 35.7314 -271.126 GPRESSURE: 2370000 -215.86 115.71 178.407 119.114 -64.645 -48.1852 108.525 26.9265 -241.621 PRESSAVG: 2370000 -8.63352 19.0096 -0.354547 19.0096 9.06635 14.3602 -0.354531 14.3603 -10.5093 GPRESSAVG: 2370000 -8.30277 19.1469 0.178203 19.0482 8.86976 13.9505 -0.372817 14.3693 -10.578 TIMING: 2370000 CPU: 6181.41, 0.0049724/step Wall: 6181.41, 0.0049724/step, 10.5387 hours remaining, 205.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370000 661.1378 1849.9561 1822.8278 105.9716 -213211.5644 18199.8293 0.0000 0.0000 34335.4305 -156236.4113 297.2445 -190571.8418 -156136.5947 297.5863 -208.5681 -174.0422 563044.1023 -3.3588 -3.3370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2370000 PRESSURE: 2371000 -122.892 34.1661 36.5417 34.1657 -69.3813 -132.34 36.542 -132.34 -314.322 GPRESSURE: 2371000 -71.6112 117.924 -74.6986 -53.1666 -65.2561 -99.6105 104.356 -107.587 -271.445 PRESSAVG: 2371000 -2.19234 -25.4845 6.61176 -25.4845 -26.5788 -14.933 6.61176 -14.933 12.7325 GPRESSAVG: 2371000 -2.48859 -25.9036 6.64896 -25.1524 -26.1141 -14.7809 6.44322 -14.8833 12.9052 TIMING: 2371000 CPU: 6183.98, 0.0025676/step Wall: 6183.98, 0.0025676/step, 5.44118 hours remaining, 205.738281 MB of memory in use. ENERGY: 2371000 660.8962 1843.5885 1831.3301 92.6612 -213251.5763 18178.4441 0.0000 0.0000 34382.5476 -156262.1087 297.6524 -190644.6562 -156165.9399 297.8818 -168.8650 -136.1042 563059.5581 -5.3462 -5.2325 PRESSURE: 2372000 -0.29072 -41.2535 -78.7464 -41.2537 83.336 3.76843 -78.7457 3.76789 303.562 GPRESSURE: 2372000 36.0677 53.9989 -16.7576 -45.1297 100.802 -98.657 -34.8647 5.47884 339.066 PRESSAVG: 2372000 -21.9985 -27.1972 -7.1331 -27.1972 -2.5277 9.50727 -7.13308 9.50721 16.7225 GPRESSAVG: 2372000 -21.8518 -26.9199 -7.46755 -27.3882 -2.66385 9.34981 -6.98609 9.23873 16.6622 TIMING: 2372000 CPU: 6186.55, 0.00256995/step Wall: 6186.55, 0.00256995/step, 5.44544 hours remaining, 205.941406 MB of memory in use. ENERGY: 2372000 650.6899 1848.0170 1841.2551 106.5615 -213680.9575 18610.6619 0.0000 0.0000 34404.2425 -156219.5295 297.8402 -190623.7721 -156122.1385 298.2563 128.8691 158.6454 561444.0596 -2.6012 -2.6178 LDB: ============= START OF LOAD BALANCING ============== 6190.57 LDB: ============== END OF LOAD BALANCING =============== 6190.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6190.57 LDB: ============= START OF LOAD BALANCING ============== 6190.83 LDB: Largest compute 5785 load 0.026215 is 21.9% of average load 0.119560 LDB: Average compute 0.001356 is 1.1% of average load 0.119560 LDB: TIME 6190.83 LOAD: AVG 0.11956 MAX 0.167869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 6190.83 LOAD: AVG 0.11956 MAX 0.167869 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.363 MB LDB: TIME 6190.83 LOAD: AVG 0.11956 MAX 0.167869 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.363 MB LDB: ============== END OF LOAD BALANCING =============== 6190.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6190.84 PRESSURE: 2373000 -118.309 -58.151 100.709 -58.1501 -217.065 -84.9635 100.708 -84.962 -220.209 GPRESSURE: 2373000 -81.6241 -24.6897 48.6362 -34.5049 -176.205 -92.34 65.874 -99.6565 -197.52 PRESSAVG: 2373000 7.7243 -31.0631 -9.98497 -31.0631 -5.9247 -20.7487 -9.985 -20.7487 0.412888 GPRESSAVG: 2373000 7.75154 -31.0115 -10.0101 -31.5071 -6.23013 -20.7808 -10.1682 -20.3606 0.521942 TIMING: 2373000 CPU: 6189.13, 0.00258262/step Wall: 6189.13, 0.00258262/step, 5.47157 hours remaining, 205.667969 MB of memory in use. ENERGY: 2373000 624.8286 1851.5267 1860.7358 105.7285 -212791.3031 17869.1066 0.0000 0.0000 34542.5742 -155936.8028 299.0377 -190479.3770 -155834.5053 298.8118 -185.1945 -151.7829 562950.7366 0.7375 0.6811 PRESSURE: 2374000 -135.99 -29.295 -156.589 -29.2955 -51.9918 -38.5774 -156.588 -38.5779 -134.811 GPRESSURE: 2374000 -95.4115 -56.0338 -156.586 -61.6824 -44.7048 51.8527 -111.912 -151.008 -86.0231 PRESSAVG: 2374000 17.4919 -42.6807 -28.517 -42.6807 -8.28653 -11.445 -28.517 -11.4451 -8.42724 GPRESSAVG: 2374000 17.2734 -43.1587 -28.2513 -42.2755 -8.18851 -11.0903 -28.5845 -11.7574 -8.252 TIMING: 2374000 CPU: 6191.71, 0.00257154/step Wall: 6191.71, 0.00257154/step, 5.44739 hours remaining, 205.871094 MB of memory in use. ENERGY: 2374000 621.1579 1867.7237 1853.6777 109.3356 -212927.0178 18083.5502 0.0000 0.0000 34492.7538 -155898.8187 298.6064 -190391.5725 -155808.8082 299.1559 -107.5977 -75.3798 563374.9917 0.2594 0.2776 PRESSURE: 2375000 -233.576 32.1179 -81.8706 32.1182 -0.672069 73.666 -81.8709 73.666 41.2004 GPRESSURE: 2375000 -196.161 4.77151 -85.657 63.2585 79.8242 27.022 -67.5898 61.1693 25.7734 PRESSAVG: 2375000 8.47893 4.31624 3.09196 4.31623 -24.1713 18.3041 3.09201 18.3042 22.012 GPRESSAVG: 2375000 8.88491 4.66755 2.57387 3.7921 -24.1963 18.3411 3.16458 18.3206 21.9101 TIMING: 2375000 CPU: 6194.27, 0.00256902/step Wall: 6194.27, 0.00256902/step, 5.44133 hours remaining, 205.871094 MB of memory in use. ENERGY: 2375000 631.4473 1860.8252 1844.1276 101.4681 -212893.2876 18209.8898 0.0000 0.0000 34850.2974 -155395.2322 301.7017 -190245.5296 -155304.4157 299.4973 -64.3491 -30.1878 563658.1835 2.1066 2.1996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2375000 WRITING COORDINATES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2376000 42.0067 41.4019 152.563 41.4016 143.079 -39.8095 152.562 -39.8085 -218.563 GPRESSURE: 2376000 33.2591 100.449 159.35 -9.16493 160.549 -59.8011 27.9415 16.9519 -131.255 PRESSAVG: 2376000 14.1525 13.5061 2.02574 13.5061 -1.44929 9.14102 2.02575 9.14107 -6.72742 GPRESSAVG: 2376000 14.06 13.2096 2.3056 13.909 -1.51599 8.5058 2.0946 9.68084 -6.57915 TIMING: 2376000 CPU: 6196.86, 0.00258991/step Wall: 6196.86, 0.00258991/step, 5.48485 hours remaining, 205.871094 MB of memory in use. ENERGY: 2376000 633.6768 1919.3399 1857.3931 110.0795 -213234.5485 18307.6549 0.0000 0.0000 34791.5112 -155614.8931 301.1928 -190406.4043 -155517.5151 299.7511 -11.1591 20.8511 561472.6022 1.9919 1.9883 LDB: ============= START OF LOAD BALANCING ============== 6200.89 LDB: ============== END OF LOAD BALANCING =============== 6200.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6200.89 LDB: ============= START OF LOAD BALANCING ============== 6201.14 LDB: Largest compute 5785 load 0.025203 is 21.1% of average load 0.119640 LDB: Average compute 0.001352 is 1.1% of average load 0.119640 LDB: TIME 6201.15 LOAD: AVG 0.11964 MAX 0.167427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.715 MB LDB: TIME 6201.15 LOAD: AVG 0.11964 MAX 0.167427 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.715 MB LDB: TIME 6201.15 LOAD: AVG 0.11964 MAX 0.167427 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6201.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6201.15 PRESSURE: 2377000 49.4928 -177.93 -34.5843 -177.929 50.6773 124.896 -34.5841 124.896 -19.8955 GPRESSURE: 2377000 48.9301 -142.075 -33.6264 -136.909 113.542 217.036 -26.799 137.062 7.31375 PRESSAVG: 2377000 19.2362 -6.28507 -17.4587 -6.28506 -16.3272 -0.942494 -17.4587 -0.942563 -10.4215 GPRESSAVG: 2377000 19.0347 -6.06953 -17.287 -6.37311 -16.1155 -0.716053 -17.2681 -0.912097 -10.5282 TIMING: 2377000 CPU: 6199.44, 0.0025764/step Wall: 6199.44, 0.0025764/step, 5.45552 hours remaining, 206.128906 MB of memory in use. ENERGY: 2377000 655.3099 1901.1039 1834.0460 109.2790 -212895.1986 18306.3792 0.0000 0.0000 34394.3381 -155694.7424 297.7544 -190089.0805 -155600.6151 299.3178 26.7582 56.5953 563716.9711 -2.5041 -2.5363 PRESSURE: 2378000 40.4051 53.8076 -133.431 53.808 -320.535 54.9275 -133.431 54.9292 169.851 GPRESSURE: 2378000 52.4638 4.40577 -124.597 84.6478 -249.183 12.7112 -124.652 28.3517 194.811 PRESSAVG: 2378000 -12.6158 -40.3369 19.5433 -40.337 10.399 35.9418 19.5433 35.9417 11.6793 GPRESSAVG: 2378000 -12.5377 -40.4574 18.9625 -40.4218 10.0715 35.8091 19.8603 35.9941 11.8356 TIMING: 2378000 CPU: 6202, 0.0025617/step Wall: 6202, 0.0025617/step, 5.42368 hours remaining, 206.199219 MB of memory in use. ENERGY: 2378000 678.4846 1904.6961 1862.3847 100.5393 -212985.6664 18193.8545 0.0000 0.0000 34555.9361 -155689.7711 299.1534 -190245.7071 -155597.8364 299.1970 -36.7594 -0.6360 560919.0583 3.1542 3.1232 PRESSURE: 2379000 201.771 -20.0538 -223.992 -20.0539 -68.8963 48.0771 -223.991 48.0765 47.3051 GPRESSURE: 2379000 285.385 10.469 -186.292 -9.85004 -40.2217 13.242 -201.67 34.6831 41.6593 PRESSAVG: 2379000 24.8799 -17.109 -3.8333 -17.109 -16.1317 6.47636 -3.83329 6.47633 -21.035 GPRESSAVG: 2379000 25.1268 -17.3486 -4.05291 -16.5981 -16.0986 6.78014 -3.93256 5.86124 -21.4273 TIMING: 2379000 CPU: 6204.56, 0.00255937/step Wall: 6204.56, 0.00255937/step, 5.41804 hours remaining, 206.199219 MB of memory in use. ENERGY: 2379000 626.7597 1931.4307 1832.4045 112.1128 -213038.8996 18346.5968 0.0000 0.0000 34476.4965 -155713.0985 298.4657 -190189.5950 -155621.0622 299.4198 60.0598 95.6076 563392.7011 -4.0956 -4.1330 PRESSURE: 2380000 -92.903 51.3099 198.311 51.3091 -164.796 -52.1364 198.31 -52.1367 -88.5323 GPRESSURE: 2380000 -103.169 87.1284 134.881 74.2665 -66.8973 2.73886 192.763 -71.9068 -70.8937 PRESSAVG: 2380000 -21.7425 -51.021 -3.02534 -51.021 18.3187 32.4415 -3.02532 32.4414 -0.69743 GPRESSAVG: 2380000 -21.4751 -50.6679 -2.62769 -51.5222 18.3987 32.0616 -3.2332 32.835 -0.740525 TIMING: 2380000 CPU: 6207.14, 0.00257601/step Wall: 6207.14, 0.00257601/step, 5.45255 hours remaining, 206.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380000 613.6703 1876.0848 1825.1703 100.0268 -212796.0732 18025.6617 0.0000 0.0000 34565.1016 -155790.3576 299.2327 -190355.4592 -155695.8207 299.0544 -115.4104 -80.3201 561959.5834 -1.3737 -1.2723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2380000 WRITING COORDINATES TO RESTART FILE AT STEP 2380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6211.23 LDB: ============== END OF LOAD BALANCING =============== 6211.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6211.23 LDB: ============= START OF LOAD BALANCING ============== 6211.49 LDB: Largest compute 5785 load 0.023929 is 20.0% of average load 0.119538 LDB: Average compute 0.001362 is 1.1% of average load 0.119538 LDB: TIME 6211.49 LOAD: AVG 0.119538 MAX 0.165363 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.941 MB LDB: TIME 6211.49 LOAD: AVG 0.119538 MAX 0.165363 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.941 MB LDB: TIME 6211.49 LOAD: AVG 0.119538 MAX 0.165363 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.941 MB LDB: ============== END OF LOAD BALANCING =============== 6211.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6211.5 PRESSURE: 2381000 -104.673 -25.4327 69.2555 -25.4314 -381.273 132.672 69.2555 132.673 -32.7971 GPRESSURE: 2381000 -38.1277 -48.3215 59.9662 -48.3334 -345.321 207.422 81.4636 153.296 -39.876 PRESSAVG: 2381000 22.7627 -1.48816 4.41675 -1.48815 -9.19184 35.0866 4.41677 35.0866 -13.8423 GPRESSAVG: 2381000 22.6802 -1.24256 4.70783 -1.41054 -9.3888 35.12 4.45555 35.4981 -13.6984 TIMING: 2381000 CPU: 6209.79, 0.00265227/step Wall: 6209.79, 0.00265227/step, 5.61323 hours remaining, 205.304688 MB of memory in use. ENERGY: 2381000 627.4075 1911.0541 1820.1866 102.8385 -212774.6515 17953.2421 0.0000 0.0000 34583.6294 -155776.2933 299.3931 -190359.9228 -155676.4946 299.5668 -172.9143 -141.1084 562100.6654 -0.0905 -0.1357 PRESSURE: 2382000 -18.3811 141.386 -78.9938 141.387 9.60568 72.0571 -78.9921 72.0577 108.03 GPRESSURE: 2382000 -17.5851 78.1143 -103.887 196.501 77.4364 -10.1068 -30.7899 112.306 133.379 PRESSAVG: 2382000 -8.74098 16.1122 5.31675 16.1122 -41.1295 14.5022 5.31674 14.5022 41.4462 GPRESSAVG: 2382000 -8.90438 16.1263 4.75082 16.7455 -41.0598 14.1795 5.77413 14.1707 41.7453 TIMING: 2382000 CPU: 6212.35, 0.00255891/step Wall: 6212.35, 0.00255891/step, 5.41494 hours remaining, 205.304688 MB of memory in use. ENERGY: 2382000 610.0152 1925.1750 1830.0835 96.6707 -212618.7167 18135.6035 0.0000 0.0000 34641.6334 -155379.5355 299.8953 -190021.1689 -155282.8467 299.7724 33.0849 64.4103 562427.8808 -2.8081 -2.7396 PRESSURE: 2383000 -304.868 -12.1609 -59.0547 -12.1621 -291.737 -17.6961 -59.0556 -17.6955 49.9779 GPRESSURE: 2383000 -287.843 -19.7185 -103.908 -57.1818 -260.074 -7.0465 -70.4853 8.15373 105.014 PRESSAVG: 2383000 -0.484398 7.56694 -11.4223 7.56697 -27.0215 42.5898 -11.4222 42.5898 44.1594 GPRESSAVG: 2383000 -0.39012 7.66996 -10.9558 6.92025 -27.0447 42.9529 -11.0958 42.689 43.9171 TIMING: 2383000 CPU: 6214.91, 0.00256154/step Wall: 6214.91, 0.00256154/step, 5.41978 hours remaining, 205.304688 MB of memory in use. ENERGY: 2383000 641.4297 1891.3014 1804.4605 103.1648 -212880.2131 17827.2413 0.0000 0.0000 34610.3862 -156002.2293 299.6248 -190612.6155 -155906.5778 299.3408 -182.2093 -147.6341 561828.8139 5.5512 5.4941 PRESSURE: 2384000 -141.15 -49.7669 -38.7281 -49.7674 -260.472 -45.244 -38.7279 -45.2441 -92.7162 GPRESSURE: 2384000 -96.9558 -43.5704 -3.04668 -23.3345 -233.709 -49.0401 -28.9809 -121.483 -60.6193 PRESSAVG: 2384000 5.91556 9.7306 14.0809 9.73064 30.7409 15.2388 14.0809 15.2389 -46.8837 GPRESSAVG: 2384000 5.92167 9.21895 13.7196 9.89844 30.5035 15.6403 13.9603 14.9169 -46.9443 TIMING: 2384000 CPU: 6217.47, 0.0025614/step Wall: 6217.47, 0.0025614/step, 5.41879 hours remaining, 205.304688 MB of memory in use. ENERGY: 2384000 628.5718 1892.1672 1818.0558 107.1588 -212817.4495 17877.4391 0.0000 0.0000 34668.3581 -155825.6988 300.1266 -190494.0569 -155728.5289 298.2711 -164.7794 -130.4281 561978.9458 -3.4091 -3.5064 LDB: ============= START OF LOAD BALANCING ============== 6221.49 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6221.49 LDB: =============== DONE WITH MIGRATION ================ 6221.49 LDB: ============= START OF LOAD BALANCING ============== 6221.75 LDB: Largest compute 5785 load 0.026020 is 21.8% of average load 0.119485 LDB: Average compute 0.001364 is 1.1% of average load 0.119485 LDB: TIME 6221.75 LOAD: AVG 0.119485 MAX 0.16631 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.098 MB LDB: TIME 6221.75 LOAD: AVG 0.119485 MAX 0.16631 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: TIME 6221.75 LOAD: AVG 0.119485 MAX 0.16631 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6221.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6221.76 PRESSURE: 2385000 -69.5868 78.3747 107.284 78.3751 45.3417 25.3636 107.283 25.3634 -98.5942 GPRESSURE: 2385000 -86.6436 21.5293 57.062 130.544 75.6893 -2.17015 136.228 61.6291 -10.2735 PRESSAVG: 2385000 -5.39436 -29.0921 1.54313 -29.0921 2.58978 -4.93828 1.54313 -4.93828 8.12475 GPRESSAVG: 2385000 -5.61371 -29.0824 1.74333 -28.8491 2.71578 -5.46037 1.23949 -4.21173 8.07738 TIMING: 2385000 CPU: 6220.05, 0.00257697/step Wall: 6220.05, 0.00257697/step, 5.45101 hours remaining, 205.664062 MB of memory in use. ENERGY: 2385000 648.3989 1945.5478 1855.2195 119.0516 -212774.9647 18218.9193 0.0000 0.0000 34630.4603 -155357.3673 299.7986 -189987.8276 -155263.0505 300.1645 -40.9465 -7.0759 562895.6281 1.7734 1.7265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2385000 WRITING COORDINATES TO RESTART FILE AT STEP 2385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2386000 -211.162 -77.7013 -304.099 -77.7014 -132.263 45.9798 -304.099 45.9804 -80.224 GPRESSURE: 2386000 -162.733 -105.717 -275.387 -90.5478 -88.5856 110.788 -353.08 68.9258 -70.7934 PRESSAVG: 2386000 2.64763 -5.4238 9.36187 -5.42377 -31.6284 -18.1131 9.36188 -18.1131 26.1299 GPRESSAVG: 2386000 2.54203 -4.99087 9.15848 -5.67014 -31.6091 -18.0798 9.71259 -18.7647 26.2297 TIMING: 2386000 CPU: 6222.67, 0.00261913/step Wall: 6222.67, 0.00261914/step, 5.53947 hours remaining, 206.066406 MB of memory in use. ENERGY: 2386000 628.2744 1912.0200 1851.7913 120.1881 -212611.7233 17948.1651 0.0000 0.0000 34618.1826 -155533.1018 299.6923 -190151.2844 -155443.1005 300.2157 -141.2165 -107.3706 562886.1448 -0.9503 -0.9458 PRESSURE: 2387000 89.3882 -103.473 -87.9048 -103.474 -39.6156 197.302 -87.9055 197.3 75.482 GPRESSURE: 2387000 158.367 -24.9596 -78.5233 -155.202 2.30326 152.03 -47.1367 217.824 53.2432 PRESSAVG: 2387000 -23.8367 -2.09588 -11.2088 -2.09589 10.3994 -30.9444 -11.2088 -30.9444 0.651948 GPRESSAVG: 2387000 -23.6909 -2.17471 -10.9416 -2.40207 10.3547 -30.9905 -11.3831 -30.7948 0.720562 TIMING: 2387000 CPU: 6225.24, 0.00257108/step Wall: 6225.24, 0.00257108/step, 5.43711 hours remaining, 206.066406 MB of memory in use. ENERGY: 2387000 646.9910 1864.5258 1838.6203 114.6174 -212869.3789 18072.0305 0.0000 0.0000 34706.2825 -155626.3114 300.4550 -190332.5939 -155538.5550 299.3617 41.7515 71.3045 561295.2642 -4.2618 -4.2052 PRESSURE: 2388000 -80.7037 -25.2273 -50.3651 -25.2273 -134.354 59.4057 -50.3636 59.406 -48.1653 GPRESSURE: 2388000 -24.4466 -6.62745 -87.5827 -21.3618 -88.3764 56.986 4.73434 17.9276 -56.9232 PRESSAVG: 2388000 -31.2493 -3.2326 8.4128 -3.23257 27.8945 38.9736 8.41281 38.9735 10.3119 GPRESSAVG: 2388000 -31.1035 -3.07266 8.2944 -3.40804 27.9222 39.0661 8.12979 38.525 10.1992 TIMING: 2388000 CPU: 6227.8, 0.00255933/step Wall: 6227.8, 0.00255933/step, 5.41156 hours remaining, 206.066406 MB of memory in use. ENERGY: 2388000 664.9702 1919.6169 1849.7053 118.7235 -212865.8415 18039.2365 0.0000 0.0000 34697.1098 -155576.4793 300.3755 -190273.5891 -155485.9822 299.5839 -87.7410 -56.5821 563406.3530 2.3190 2.3393 LDB: ============= START OF LOAD BALANCING ============== 6231.82 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6231.82 LDB: =============== DONE WITH MIGRATION ================ 6231.82 LDB: ============= START OF LOAD BALANCING ============== 6232.08 LDB: Largest compute 5785 load 0.025411 is 21.3% of average load 0.119541 LDB: Average compute 0.001361 is 1.1% of average load 0.119541 LDB: TIME 6232.08 LOAD: AVG 0.119541 MAX 0.169336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 6232.08 LOAD: AVG 0.119541 MAX 0.169336 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: TIME 6232.08 LOAD: AVG 0.119541 MAX 0.169336 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: ============== END OF LOAD BALANCING =============== 6232.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6232.09 PRESSURE: 2389000 -201.713 -31.6774 20.3888 -31.6774 170.442 -177.408 20.3891 -177.408 -131.117 GPRESSURE: 2389000 -160.652 -91.2948 -46.1579 27.7763 237.123 -241.082 86.5722 -104.349 -161.172 PRESSAVG: 2389000 -5.79797 -11.5724 -1.66299 -11.5724 24.1756 19.0987 -1.66298 19.0987 -18.2465 GPRESSAVG: 2389000 -5.76322 -11.6514 -1.77109 -11.5687 24.4767 19.2673 -1.59149 19.4916 -18.3943 TIMING: 2389000 CPU: 6230.38, 0.00257937/step Wall: 6230.38, 0.00257937/step, 5.45323 hours remaining, 207.992188 MB of memory in use. ENERGY: 2389000 646.9486 1962.4222 1828.0244 104.6320 -212781.4627 18008.4098 0.0000 0.0000 34695.3030 -155535.7226 300.3599 -190231.0256 -155438.1852 299.8600 -54.1295 -28.2338 562880.4204 0.0437 0.1064 PRESSURE: 2390000 -287.402 -44.5501 -150.712 -44.5504 -198.83 124.028 -150.712 124.029 -264.33 GPRESSURE: 2390000 -309.249 -124.642 -125.912 -4.67836 -120.681 102.015 -152.814 97.0457 -221.72 PRESSAVG: 2390000 -13.2061 7.03273 -32.6567 7.0327 20.7997 -12.1812 -32.6568 -12.1812 -10.1479 GPRESSAVG: 2390000 -13.1657 6.85436 -32.5774 7.01506 20.7243 -12.0637 -32.8175 -12.2451 -10.063 TIMING: 2390000 CPU: 6232.94, 0.00256208/step Wall: 6232.94, 0.00256208/step, 5.41595 hours remaining, 208.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390000 649.9283 1947.4916 1829.6408 109.5724 -212808.2231 17974.1843 0.0000 0.0000 34577.2122 -155720.1934 299.3376 -190297.4057 -155623.2258 299.8621 -250.1876 -217.2168 563063.1282 -0.8515 -0.8348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2390000 WRITING VELOCITIES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2390000 WRITING COORDINATES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2391000 5.81352 183.515 44.8564 183.514 -2.41073 23.2773 44.8561 23.2781 101.958 GPRESSURE: 2391000 20.2348 224.004 56.0702 89.1631 23.0889 2.29577 33.5588 40.4039 150.622 PRESSAVG: 2391000 -29.6195 -6.97988 -1.88791 -6.97988 -1.30042 16.8893 -1.88789 16.8894 14.2131 GPRESSAVG: 2391000 -29.6456 -7.009 -2.10917 -6.91895 -1.35267 17.2289 -1.95517 16.8704 14.4983 TIMING: 2391000 CPU: 6235.52, 0.00257855/step Wall: 6235.52, 0.00257855/step, 5.45006 hours remaining, 208.523438 MB of memory in use. ENERGY: 2391000 622.8642 1955.1028 1837.0614 105.7136 -212836.3022 18170.3176 0.0000 0.0000 34554.5781 -155590.6646 299.1416 -190145.2426 -155496.1248 299.2152 35.1204 64.6485 561833.9675 -5.5690 -5.5000 PRESSURE: 2392000 -468.471 -30.3856 -46.7631 -30.3858 -400.934 167.002 -46.7634 167 -248.922 GPRESSURE: 2392000 -350.571 -1.15721 -46.412 -57.4125 -400.563 127.287 -93.0935 275.529 -252.836 PRESSAVG: 2392000 -5.75977 30.9102 -1.03938 30.9102 -14.128 4.48049 -1.03938 4.48051 11.7359 GPRESSAVG: 2392000 -5.62085 30.9375 -0.602602 30.885 -14.2863 3.64926 -1.45208 4.27446 11.5529 TIMING: 2392000 CPU: 6238.07, 0.00255425/step Wall: 6238.07, 0.00255425/step, 5.39797 hours remaining, 208.523438 MB of memory in use. ENERGY: 2392000 688.8028 1876.2310 1850.2834 111.9875 -212607.4466 17730.3480 0.0000 0.0000 34522.2053 -155827.5886 298.8614 -190349.7938 -155730.1546 299.1633 -372.7755 -334.6569 562722.2859 -2.7173 -2.7847 LDB: ============= START OF LOAD BALANCING ============== 6242.09 LDB: ============== END OF LOAD BALANCING =============== 6242.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6242.09 LDB: ============= START OF LOAD BALANCING ============== 6242.35 LDB: Largest compute 5785 load 0.024195 is 20.2% of average load 0.119547 LDB: Average compute 0.001353 is 1.1% of average load 0.119547 LDB: TIME 6242.35 LOAD: AVG 0.119547 MAX 0.167929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.738 MB LDB: TIME 6242.35 LOAD: AVG 0.119547 MAX 0.167929 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: TIME 6242.35 LOAD: AVG 0.119547 MAX 0.167929 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6242.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6242.36 PRESSURE: 2393000 51.1074 36.3832 29.6379 36.3847 -209.406 -7.03431 29.6385 -7.03413 21.9245 GPRESSURE: 2393000 134.276 -56.6429 -18.9005 30.999 -206.288 -34.5964 75.3814 13.4193 33.8243 PRESSAVG: 2393000 -11.4059 26.6274 -13.9326 26.6274 -22.6003 -13.1953 -13.9326 -13.1953 30.2054 GPRESSAVG: 2393000 -11.3504 26.9956 -14.2453 26.3179 -22.5712 -12.5505 -13.8446 -13.3036 30.2403 TIMING: 2393000 CPU: 6240.65, 0.00257399/step Wall: 6240.65, 0.00257399/step, 5.43899 hours remaining, 205.089844 MB of memory in use. ENERGY: 2393000 653.4724 1931.6955 1831.5431 112.1485 -212994.7081 18037.9327 0.0000 0.0000 34671.5334 -155756.3826 300.1541 -190427.9160 -155668.3946 299.1937 -45.4580 -12.7292 561660.8490 -1.2669 -1.2271 PRESSURE: 2394000 -305.964 106.396 112.305 106.396 -25.3006 39.7672 112.306 39.7676 165.006 GPRESSURE: 2394000 -269.997 147.101 109.895 -2.40799 -2.29042 56.6933 104.852 13.5054 216.467 PRESSAVG: 2394000 -8.59537 -10.7698 -10.034 -10.7699 -6.48914 -1.22011 -10.0339 -1.22006 9.08865 GPRESSAVG: 2394000 -8.63899 -11.0681 -10.1122 -10.165 -6.50485 -1.48168 -9.67607 -1.14315 8.93281 TIMING: 2394000 CPU: 6243.21, 0.00256454/step Wall: 6243.21, 0.00256454/step, 5.4183 hours remaining, 205.292969 MB of memory in use. ENERGY: 2394000 676.5095 1957.3797 1838.2440 118.6221 -212939.5259 18035.1374 0.0000 0.0000 34777.2077 -155536.4255 301.0690 -190313.6332 -155447.2497 299.1699 -55.4194 -18.6068 561322.0047 -1.9986 -2.0703 PRESSURE: 2395000 -13.341 -107.714 -105.109 -107.714 468.043 33.87 -105.109 33.8687 369.965 GPRESSURE: 2395000 42.302 -29.8819 -74.075 -181.313 471.254 -55.4281 -118.321 39.1271 415.066 PRESSAVG: 2395000 0.11802 -3.15987 6.61773 -3.1599 -32.9723 1.39369 6.61775 1.39378 28.0213 GPRESSAVG: 2395000 -0.0258647 -3.3807 6.53065 -3.17523 -33.0483 1.42172 6.84493 1.9744 28.2772 TIMING: 2395000 CPU: 6245.78, 0.00256689/step Wall: 6245.78, 0.00256689/step, 5.42255 hours remaining, 205.417969 MB of memory in use. ENERGY: 2395000 615.1068 1949.7666 1829.6007 111.8439 -213579.0267 18611.6324 0.0000 0.0000 34551.6034 -155909.4729 299.1159 -190461.0763 -155821.9772 298.6522 274.8889 309.5405 561128.0951 -1.6110 -1.5990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2395000 WRITING COORDINATES TO RESTART FILE AT STEP 2395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2396000 32.3605 -62.665 202.314 -62.664 -26.505 -12.72 202.314 -12.72 -106.202 GPRESSURE: 2396000 62.7125 -54.2051 201.06 -92.8343 -37.5293 24.4492 251.508 -12.5961 -29.7011 PRESSAVG: 2396000 3.3451 -21.0473 -4.65547 -21.0473 -8.1303 -21.0264 -4.65544 -21.0263 -5.08009 GPRESSAVG: 2396000 3.59665 -21.1413 -5.17055 -21.1444 -8.01612 -21.2363 -4.72203 -21.0214 -5.34554 TIMING: 2396000 CPU: 6248.42, 0.00263996/step Wall: 6248.42, 0.00263996/step, 5.57617 hours remaining, 205.417969 MB of memory in use. ENERGY: 2396000 682.1096 1803.0577 1808.4118 103.6174 -212858.7837 18139.8170 0.0000 0.0000 34434.8673 -155886.9029 298.1053 -190321.7702 -155784.6501 299.1840 -33.4487 -1.5060 561308.8693 -3.2884 -3.2550 LDB: ============= START OF LOAD BALANCING ============== 6252.44 LDB: ============== END OF LOAD BALANCING =============== 6252.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6252.44 LDB: ============= START OF LOAD BALANCING ============== 6252.69 LDB: Largest compute 5785 load 0.023152 is 19.4% of average load 0.119518 LDB: Average compute 0.001362 is 1.1% of average load 0.119518 LDB: TIME 6252.7 LOAD: AVG 0.119518 MAX 0.169096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 6252.7 LOAD: AVG 0.119518 MAX 0.169096 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: TIME 6252.7 LOAD: AVG 0.119518 MAX 0.169096 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: ============== END OF LOAD BALANCING =============== 6252.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6252.71 PRESSURE: 2397000 6.607 -38.9833 40.8867 -38.9835 -224.024 -15.0868 40.8853 -15.0869 -336.458 GPRESSURE: 2397000 28.5727 -5.56785 48.1975 -28.0331 -108.923 -46.3632 20.6908 -18.8994 -371.312 PRESSAVG: 2397000 19.8465 -20.2479 7.23042 -20.2479 -20.3269 11.5315 7.23043 11.5315 15.4726 GPRESSAVG: 2397000 19.6574 -20.0216 7.58078 -20.206 -20.2796 11.8559 7.0689 11.1833 15.4294 TIMING: 2397000 CPU: 6250.99, 0.00257456/step Wall: 6250.99, 0.00257456/step, 5.43732 hours remaining, 207.472656 MB of memory in use. ENERGY: 2397000 669.7206 1890.4451 1842.6213 95.2431 -212609.8632 17992.4599 0.0000 0.0000 34482.7882 -155636.5850 298.5201 -190119.3732 -155542.2628 298.7178 -184.6250 -150.5542 561361.7818 4.9974 4.9358 PRESSURE: 2398000 -416.091 -51.955 87.4584 -51.9557 -339.635 63.7318 87.4576 63.7327 -12.7484 GPRESSURE: 2398000 -352.659 -26.2165 52.9945 -82.2928 -344.451 86.2151 77.5065 -1.24228 33.7698 PRESSAVG: 2398000 -9.5987 6.25173 3.88616 6.25175 25.8693 -10.3734 3.88617 -10.3734 -20.7035 GPRESSAVG: 2398000 -9.52106 6.21782 3.97445 6.32318 25.7879 -10.3374 3.66769 -10.5979 -20.5217 TIMING: 2398000 CPU: 6253.56, 0.00256309/step Wall: 6253.56, 0.00256309/step, 5.41239 hours remaining, 207.472656 MB of memory in use. ENERGY: 2398000 634.7715 1885.7905 1832.0204 112.3563 -212463.0147 17817.0667 0.0000 0.0000 34612.4338 -155568.5754 299.6425 -190181.0093 -155475.1612 299.5923 -256.1583 -221.1135 563827.6606 -1.4776 -1.4183 PRESSURE: 2399000 21.5773 64.8278 -88.2056 64.8274 11.4346 9.6019 -88.2059 9.60122 -76.002 GPRESSURE: 2399000 35.8641 8.51488 -25.7697 90.7132 33.5635 -22.4247 -53.2483 -35.8042 -12.1959 PRESSAVG: 2399000 -30.0631 -7.96764 -5.5338 -7.9676 14.804 11.7119 -5.53377 11.7119 7.97556 GPRESSAVG: 2399000 -30.0276 -8.2303 -5.8978 -7.69595 15.0438 12.0547 -5.29094 11.6137 8.03458 TIMING: 2399000 CPU: 6256.12, 0.00256559/step Wall: 6256.12, 0.00256559/step, 5.41695 hours remaining, 207.472656 MB of memory in use. ENERGY: 2399000 635.0911 1876.3910 1827.8570 115.9246 -212613.7982 18028.2680 0.0000 0.0000 34518.8495 -155611.4171 298.8323 -190130.2666 -155517.0753 299.4474 -14.3300 19.0772 561649.8714 -2.4278 -2.3164 PRESSURE: 2400000 -117.83 -42.4989 69.745 -42.4992 101.463 -71.2218 69.7438 -71.2203 -179.373 GPRESSURE: 2400000 -113.698 -14.1767 68.7664 -110.241 94.9232 -124.116 5.89732 -136.201 -84.5931 PRESSAVG: 2400000 -19.5875 8.44333 15.5437 8.4433 6.44308 -21.6717 15.5437 -21.6717 19.5258 GPRESSAVG: 2400000 -19.6102 9.22691 15.7099 7.64326 6.57157 -21.712 15.535 -21.3113 19.5105 TIMING: 2400000 CPU: 6258.69, 0.00256707/step Wall: 6258.69, 0.00256707/step, 5.41936 hours remaining, 207.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400000 629.7637 1955.2109 1806.1799 97.7309 -213155.3365 18245.2045 0.0000 0.0000 34791.4463 -155629.8003 301.1922 -190421.2466 -155540.9472 299.9616 -65.2469 -34.4559 563965.6031 2.1271 2.1573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2400000 WRITING COORDINATES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6262.75 LDB: ============== END OF LOAD BALANCING =============== 6262.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6262.75 LDB: ============= START OF LOAD BALANCING ============== 6263.01 LDB: Largest compute 5786 load 0.023105 is 19.3% of average load 0.119509 LDB: Average compute 0.001359 is 1.1% of average load 0.119509 LDB: TIME 6263.02 LOAD: AVG 0.119509 MAX 0.168487 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.484 MB LDB: TIME 6263.02 LOAD: AVG 0.119509 MAX 0.168487 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: TIME 6263.02 LOAD: AVG 0.119509 MAX 0.168487 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: ============== END OF LOAD BALANCING =============== 6263.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6263.02 PRESSURE: 2401000 46.7815 140.647 -39.8684 140.647 9.25068 -40.3294 -39.8685 -40.3291 -36.1304 GPRESSURE: 2401000 90.5137 144.076 38.2874 108.242 27.9891 89.2023 -46.1177 -31.1193 6.38201 PRESSAVG: 2401000 10.7501 -8.12451 39.7986 -8.1245 -7.622 -4.18728 39.7986 -4.18732 13.2205 GPRESSAVG: 2401000 10.8858 -8.36525 39.9737 -8.02404 -7.75693 -3.9609 39.6251 -4.63525 13.1843 TIMING: 2401000 CPU: 6261.31, 0.00262465/step Wall: 6261.31, 0.00262465/step, 5.5402 hours remaining, 205.160156 MB of memory in use. ENERGY: 2401000 641.3805 1892.9901 1823.4771 122.2674 -212913.6485 18124.8889 0.0000 0.0000 34642.5667 -155666.0778 299.9034 -190308.6444 -155580.6944 299.5275 6.6339 41.6283 561362.8610 5.4495 5.4377 PRESSURE: 2402000 -62.3696 -49.7808 22.3016 -49.7812 52.6025 -47.9854 22.3008 -47.9873 -132.214 GPRESSURE: 2402000 -16.368 -9.06204 107.347 -17.0608 142.65 -19.6763 1.62923 -8.01907 -144.004 PRESSAVG: 2402000 -28.1795 6.89581 12.5422 6.8958 0.943154 45.6868 12.5422 45.6868 6.04085 GPRESSAVG: 2402000 -28.2832 6.84222 12.5785 6.82393 1.29387 45.5647 12.2209 45.9008 5.94763 TIMING: 2402000 CPU: 6263.88, 0.00256324/step Wall: 6263.88, 0.00256324/step, 5.40986 hours remaining, 205.363281 MB of memory in use. ENERGY: 2402000 596.3081 1819.4902 1839.6519 104.6062 -212778.0087 17914.0382 0.0000 0.0000 34321.0832 -156182.8308 297.1203 -190503.9140 -156087.1489 298.4415 -47.3270 -5.9074 561470.6017 -7.0652 -7.0139 PRESSURE: 2403000 -278.467 31.6955 153.414 31.696 21.6953 -112.594 153.415 -112.593 -274.511 GPRESSURE: 2403000 -199.208 20.0829 115.986 36.559 -6.34457 -53.3042 163.008 -284.753 -234.803 PRESSAVG: 2403000 -10.3391 5.13223 -5.5155 5.13225 29.4101 -27.1097 -5.51552 -27.1097 -29.6426 GPRESSAVG: 2403000 -10.116 5.06732 -6.35672 5.58248 29.302 -27.3819 -4.91752 -26.8009 -29.6558 TIMING: 2403000 CPU: 6266.45, 0.00257227/step Wall: 6266.45, 0.00257227/step, 5.4282 hours remaining, 205.363281 MB of memory in use. ENERGY: 2403000 668.8260 1919.3639 1841.9490 100.8965 -212928.8540 18180.9387 0.0000 0.0000 34210.0020 -156006.8778 296.1586 -190216.8798 -155908.4649 297.7440 -177.0941 -146.7854 564346.6077 -3.5239 -3.4900 PRESSURE: 2404000 -202.968 -116.657 21.1499 -116.657 66.9201 34.0129 21.1506 34.0126 21.3493 GPRESSURE: 2404000 -167.466 -161.865 -23.8434 -30.5084 128.305 16.441 116.111 64.7166 36.1643 PRESSAVG: 2404000 75.5857 -22.2043 5.04305 -22.2043 -42.4008 -28.0601 5.04306 -28.0601 -31.3003 GPRESSAVG: 2404000 75.5228 -22.1565 5.44384 -22.0142 -42.3415 -28.3876 5.00648 -27.9853 -31.319 TIMING: 2404000 CPU: 6269.02, 0.00256757/step Wall: 6269.02, 0.00256757/step, 5.41757 hours remaining, 205.363281 MB of memory in use. ENERGY: 2404000 633.2770 1825.9178 1840.4755 112.0805 -213314.1713 18190.5245 0.0000 0.0000 34547.4887 -156164.4073 299.0803 -190711.8960 -156070.5138 298.8700 -38.2330 -0.9988 562100.9439 0.6282 0.6208 LDB: ============= START OF LOAD BALANCING ============== 6273.04 LDB: ============== END OF LOAD BALANCING =============== 6273.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6273.04 LDB: ============= START OF LOAD BALANCING ============== 6273.29 LDB: Largest compute 5786 load 0.023911 is 20.0% of average load 0.119552 LDB: Average compute 0.001366 is 1.1% of average load 0.119552 LDB: TIME 6273.3 LOAD: AVG 0.119552 MAX 0.166074 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.473 MB LDB: TIME 6273.3 LOAD: AVG 0.119552 MAX 0.166074 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.492 MB LDB: TIME 6273.3 LOAD: AVG 0.119552 MAX 0.166074 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6273.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6273.31 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2405000 WRITING COORDINATES TO RESTART FILE AT STEP 2405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2405000 -123.705 -199.778 -143.958 -199.777 -158.672 -158.381 -143.957 -158.381 -243.46 GPRESSURE: 2405000 -70.3492 -244.976 -200.301 -215.543 -89.7554 -138.678 -88.2975 -137.134 -273.786 PRESSAVG: 2405000 -0.438216 -27.1268 -8.6204 -27.1268 6.93587 14.6193 -8.62039 14.6193 -1.76881 GPRESSAVG: 2405000 -0.524418 -27.1374 -8.37857 -27.5275 7.2232 14.8171 -8.71446 14.4651 -1.70251 TIMING: 2405000 CPU: 6271.61, 0.00259712/step Wall: 6271.61, 0.00259712/step, 5.47919 hours remaining, 205.226562 MB of memory in use. ENERGY: 2405000 667.9315 1870.6863 1850.4040 115.2834 -213178.6905 17985.5890 0.0000 0.0000 34814.6209 -155874.1754 301.3928 -190688.7964 -155773.2720 298.9885 -175.2793 -144.6303 561674.7343 1.5763 1.6654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2405000 PRESSURE: 2406000 30.5246 167.513 1.29024 167.513 -166.815 67.8388 1.29086 67.8392 -129.815 GPRESSURE: 2406000 14.25 183.16 43.8937 130.37 -78.3078 76.9088 -71.978 23.363 -113.395 PRESSAVG: 2406000 60.3237 4.64687 -9.07835 4.64688 -56.6222 3.85896 -9.07836 3.85893 -1.69076 GPRESSAVG: 2406000 60.3865 3.82583 -8.83648 4.8894 -56.8568 3.45019 -9.16177 3.88558 -1.43602 TIMING: 2406000 CPU: 6274.18, 0.00256523/step Wall: 6274.18, 0.00256523/step, 5.41121 hours remaining, 205.429688 MB of memory in use. ENERGY: 2406000 640.6499 1918.8402 1852.8952 108.1818 -212877.3405 18111.6186 0.0000 0.0000 34651.9117 -155593.2430 299.9843 -190245.1548 -155495.8868 299.3604 -88.7017 -59.1511 562994.5789 0.6702 0.6979 PRESSURE: 2407000 113.506 90.405 -40.2635 90.4047 186.929 -80.7027 -40.2641 -80.7022 -193.344 GPRESSURE: 2407000 113.908 159.832 -60.8509 39.5744 186.784 -108.931 -10.9334 -66.1591 -95.7036 PRESSAVG: 2407000 -10.5992 16.3234 -14.7486 16.3234 17.0094 31.6135 -14.7486 31.6134 14.0991 GPRESSAVG: 2407000 -10.7036 16.4485 -15.3275 16.1236 16.984 31.7222 -14.4596 31.5131 13.9334 TIMING: 2407000 CPU: 6276.74, 0.0025642/step Wall: 6276.74, 0.0025642/step, 5.40833 hours remaining, 205.429688 MB of memory in use. ENERGY: 2407000 624.6537 1883.6151 1829.9880 118.1487 -212798.5710 18118.1576 0.0000 0.0000 34551.1171 -155672.8907 299.1117 -190224.0077 -155574.0759 299.9173 35.6971 68.3295 561641.3872 6.8364 6.7379 PRESSURE: 2408000 -245.122 52.0825 -60.2239 52.0833 -276.776 -87.4095 -60.2241 -87.4095 -179.871 GPRESSURE: 2408000 -181.556 50.9741 -2.3554 117.032 -246.617 -187.354 -93.8539 -47.4967 -167.323 PRESSAVG: 2408000 25.6646 14.4808 -5.20118 14.4808 1.46639 10.964 -5.20122 10.9639 -1.17447 GPRESSAVG: 2408000 25.7178 14.4253 -5.11197 14.8002 1.44337 10.9524 -5.47135 10.8998 -1.37424 TIMING: 2408000 CPU: 6279.3, 0.00256189/step Wall: 6279.3, 0.00256189/step, 5.40275 hours remaining, 205.429688 MB of memory in use. ENERGY: 2408000 653.5747 1989.5312 1856.7465 110.5581 -212503.7248 17816.2640 0.0000 0.0000 34519.6612 -155557.3891 298.8394 -190077.0503 -155467.9567 299.8721 -233.9231 -198.4990 564103.9191 8.6522 8.5956 LDB: ============= START OF LOAD BALANCING ============== 6283.33 LDB: ============== END OF LOAD BALANCING =============== 6283.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6283.33 LDB: ============= START OF LOAD BALANCING ============== 6283.59 LDB: Largest compute 5785 load 0.023760 is 19.9% of average load 0.119574 LDB: Average compute 0.001358 is 1.1% of average load 0.119574 LDB: TIME 6283.59 LOAD: AVG 0.119574 MAX 0.169301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.098 MB LDB: TIME 6283.59 LOAD: AVG 0.119574 MAX 0.169301 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: TIME 6283.59 LOAD: AVG 0.119574 MAX 0.169301 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: ============== END OF LOAD BALANCING =============== 6283.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6283.6 PRESSURE: 2409000 148.964 -68.2019 199.651 -68.2017 69.4963 140.481 199.65 140.48 -75.4699 GPRESSURE: 2409000 143.719 -96.4718 151.107 -63.4598 118.538 133.185 227.036 125.522 -9.55506 PRESSAVG: 2409000 2.16232 6.10717 -37.3738 6.10716 40.1495 -0.706295 -37.3737 -0.706293 -26.8974 GPRESSAVG: 2409000 2.21884 5.71839 -37.6004 5.96752 40.3892 -0.705856 -37.5185 -0.829729 -27.1423 TIMING: 2409000 CPU: 6281.88, 0.00257935/step Wall: 6281.88, 0.00257935/step, 5.43884 hours remaining, 205.226562 MB of memory in use. ENERGY: 2409000 636.7419 1879.7124 1831.2192 123.1957 -212936.8998 18292.9255 0.0000 0.0000 34592.4470 -155580.6581 299.4695 -190173.1050 -155491.2568 299.6453 47.6635 84.2340 561080.0130 5.1381 5.1552 PRESSURE: 2410000 156.267 269.282 -89.2341 269.282 -40.5993 95.632 -89.2352 95.6311 109.423 GPRESSURE: 2410000 198.962 220.685 -23.4926 271.459 36.5415 68.0951 -23.0339 105.227 83.7815 PRESSAVG: 2410000 -14.4865 -6.89803 -29.9179 -6.89806 24.0353 11.0138 -29.9178 11.0138 -11.5955 GPRESSAVG: 2410000 -14.2198 -6.55491 -29.767 -6.96627 23.8226 10.879 -29.7219 11.2813 -11.2573 TIMING: 2410000 CPU: 6284.46, 0.00257509/step Wall: 6284.46, 0.00257509/step, 5.42915 hours remaining, 205.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410000 636.9044 1907.1840 1828.4307 104.9846 -212985.9123 18172.1521 0.0000 0.0000 34548.6325 -155787.6241 299.0902 -190336.2566 -155686.7560 299.1202 75.0303 106.4285 560920.7260 -0.6822 -0.5515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2410000 WRITING COORDINATES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2411000 -197.805 48.4191 -14.9084 48.4189 -239.128 -0.0791716 -14.9092 -0.0790106 -134.636 GPRESSURE: 2411000 -152.347 75.6531 -79.4158 -18.9015 -163.501 -32.9183 2.66394 -54.9143 -167.929 PRESSAVG: 2411000 -17.0073 28.4063 -5.44392 28.4063 1.99396 -21.9369 -5.44391 -21.9369 11.6746 GPRESSAVG: 2411000 -17.0511 28.495 -4.89929 28.5335 1.85976 -21.6049 -5.45617 -21.9884 11.6189 TIMING: 2411000 CPU: 6289.7, 0.00523761/step Wall: 6289.7, 0.00523761/step, 11.0412 hours remaining, 205.554688 MB of memory in use. ENERGY: 2411000 638.1335 1875.5000 1836.4266 108.9482 -212547.2623 18050.0162 0.0000 0.0000 34374.7841 -155663.4537 297.5851 -190038.2378 -155569.9927 299.3625 -190.5229 -161.2590 563914.4039 -1.1129 -1.1908 PRESSURE: 2412000 180.73 -9.36756 8.11289 -9.36746 162.281 -102.233 8.11317 -102.232 -78.9299 GPRESSURE: 2412000 148.885 -31.8947 -49.4607 23.5676 217.57 -20.0847 24.8692 -93.0652 -12.3198 PRESSAVG: 2412000 -24.7042 -5.92349 25.8467 -5.92351 -1.27238 -27.1864 25.8467 -27.1864 30.1471 GPRESSAVG: 2412000 -25.0478 -5.98239 25.6517 -6.0647 -0.899107 -27.0389 25.9441 -27.5337 30.1356 TIMING: 2412000 CPU: 6292.26, 0.00256595/step Wall: 6292.26, 0.00256595/step, 5.40846 hours remaining, 205.554688 MB of memory in use. ENERGY: 2412000 671.9810 1861.7083 1851.7223 107.3869 -213604.6517 18633.7022 0.0000 0.0000 34679.5468 -155798.6043 300.2235 -190478.1510 -155703.9769 299.5367 88.0269 118.0450 561699.5988 1.3902 1.3962 LDB: ============= START OF LOAD BALANCING ============== 6296.28 LDB: ============== END OF LOAD BALANCING =============== 6296.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6296.28 LDB: ============= START OF LOAD BALANCING ============== 6296.54 LDB: Largest compute 5785 load 0.023209 is 19.4% of average load 0.119496 LDB: Average compute 0.001367 is 1.1% of average load 0.119496 LDB: TIME 6296.54 LOAD: AVG 0.119496 MAX 0.16593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.562 MB LDB: TIME 6296.55 LOAD: AVG 0.119496 MAX 0.16593 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: TIME 6296.55 LOAD: AVG 0.119496 MAX 0.16593 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6296.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6296.55 PRESSURE: 2413000 76.6145 94.669 -195.202 94.6694 -314.029 -100.64 -195.2 -100.639 -92.8882 GPRESSURE: 2413000 94.3144 104.954 -178.393 66.4593 -296.969 -153.583 -161.803 -93.9311 -25.8838 PRESSAVG: 2413000 25.403 26.2753 -23.0708 26.2753 -38.5558 -4.9304 -23.0708 -4.93037 15.3276 GPRESSAVG: 2413000 25.708 26.0521 -23.2891 26.0329 -38.6843 -5.40921 -23.1164 -4.45544 15.234 TIMING: 2413000 CPU: 6294.84, 0.00257864/step Wall: 6294.84, 0.00257864/step, 5.43449 hours remaining, 207.671875 MB of memory in use. ENERGY: 2413000 666.0232 1889.2558 1820.8132 102.1336 -213362.6572 18301.2710 0.0000 0.0000 34546.4898 -156036.6706 299.0716 -190583.1604 -155943.3419 299.3517 -110.1009 -76.1796 560868.6058 0.7250 0.7526 PRESSURE: 2414000 63.0361 -87.169 44.5497 -87.1689 267.477 -10.6336 44.5508 -10.6337 71.3463 GPRESSURE: 2414000 106.208 -125.692 59.8701 -114.21 310.239 -40.4524 79.6726 82.0866 91.9492 PRESSAVG: 2414000 28.2413 -5.38297 -7.5657 -5.38296 -43.4333 -0.360519 -7.56572 -0.360514 -1.72491 GPRESSAVG: 2414000 28.2299 -4.84702 -7.07719 -5.29975 -43.3744 -0.08423 -7.31852 -0.276688 -1.73307 TIMING: 2414000 CPU: 6297.41, 0.00256839/step Wall: 6297.41, 0.00256839/step, 5.41216 hours remaining, 207.742188 MB of memory in use. ENERGY: 2414000 621.4330 1900.5109 1832.0655 101.4468 -213168.6601 18232.4544 0.0000 0.0000 34616.6779 -155864.0716 299.6792 -190480.7495 -155766.3172 298.6768 133.9530 169.4654 560511.3389 -5.6390 -5.6259 PRESSURE: 2415000 26.1359 -111.789 111.641 -111.789 -205.319 174.528 111.642 174.528 -157.134 GPRESSURE: 2415000 86.9356 -100.39 159.618 -85.2008 -210.705 211.427 89.4118 207.146 -110.872 PRESSAVG: 2415000 37.7607 2.95093 2.89305 2.95095 31.4078 1.01395 2.89306 1.01394 -43.3078 GPRESSAVG: 2415000 37.6905 2.72984 2.91596 3.04151 31.3623 1.09393 2.90735 1.02618 -43.2103 TIMING: 2415000 CPU: 6299.98, 0.00256921/step Wall: 6299.98, 0.00256921/step, 5.41318 hours remaining, 207.742188 MB of memory in use. ENERGY: 2415000 619.2589 1879.6914 1857.8437 102.3584 -212498.0714 17840.7417 0.0000 0.0000 34446.5341 -155751.6433 298.2063 -190198.1774 -155652.9223 299.0006 -112.1057 -78.2139 562274.9420 8.6202 8.6142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2415000 WRITING COORDINATES TO RESTART FILE AT STEP 2415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2416000 -105.129 -18.2378 -76.1653 -18.2387 5.88947 -101.956 -76.1657 -101.957 96.598 GPRESSURE: 2416000 -90.3422 77.6952 2.16765 -8.54056 -2.52921 -77.9382 -79.915 -15.8564 191.311 PRESSAVG: 2416000 -25.818 -1.41393 37.8877 -1.41395 53.9152 31.2037 37.8876 31.2038 -23.9355 GPRESSAVG: 2416000 -25.9887 -0.986131 37.8162 -1.29938 54.0693 30.7659 38.0831 31.4834 -23.9257 TIMING: 2416000 CPU: 6302.59, 0.00260718/step Wall: 6302.59, 0.00260718/step, 5.49246 hours remaining, 207.742188 MB of memory in use. ENERGY: 2416000 662.3775 1935.1565 1828.1689 120.2293 -212539.2284 18178.7964 0.0000 0.0000 34511.3842 -155303.1155 298.7677 -189814.4997 -155207.4570 299.7852 -0.8804 32.8132 560788.8452 1.3872 1.3850 LDB: ============= START OF LOAD BALANCING ============== 6306.61 LDB: ============== END OF LOAD BALANCING =============== 6306.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6306.61 LDB: ============= START OF LOAD BALANCING ============== 6306.87 LDB: Largest compute 5785 load 0.023153 is 19.4% of average load 0.119532 LDB: Average compute 0.001361 is 1.1% of average load 0.119532 LDB: TIME 6306.87 LOAD: AVG 0.119532 MAX 0.168062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.641 MB LDB: TIME 6306.87 LOAD: AVG 0.119532 MAX 0.168062 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.641 MB LDB: TIME 6306.87 LOAD: AVG 0.119532 MAX 0.168062 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6306.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6306.88 PRESSURE: 2417000 -68.6124 54.1467 72.5024 54.147 -69.1987 84.4386 72.5023 84.437 -20.4766 GPRESSURE: 2417000 -79.0566 77.2024 163.733 79.6976 -8.11504 149.549 11.2011 99.9181 26.4144 PRESSAVG: 2417000 -28.506 -7.20735 -14.2571 -7.20734 6.42464 11.5682 -14.2571 11.5681 26.784 GPRESSAVG: 2417000 -28.4581 -7.59661 -14.5392 -7.12868 6.57856 11.8901 -14.6597 10.897 26.72 TIMING: 2417000 CPU: 6305.16, 0.00257401/step Wall: 6305.16, 0.00257401/step, 5.42186 hours remaining, 206.277344 MB of memory in use. ENERGY: 2417000 649.0475 1910.4466 1853.3990 119.0332 -212957.2188 18140.4734 0.0000 0.0000 34469.6282 -155815.1908 298.4062 -190284.8190 -155722.4102 300.3206 -52.7626 -20.2524 561366.0370 1.5676 1.6135 PRESSURE: 2418000 152.388 111.553 -15.735 111.551 -91.7386 23.2432 -15.7335 23.2447 21.1221 GPRESSURE: 2418000 259.028 84.1999 -77.9285 85.586 -73.5478 -13.4252 -5.35221 -13.0244 -10.4934 PRESSAVG: 2418000 2.40602 -26.1982 24.2508 -26.1982 11.9549 16.3018 24.2508 16.3018 3.14464 GPRESSAVG: 2418000 2.33945 -26.0452 24.2432 -26.3351 11.8208 16.0902 24.0552 16.3794 3.22533 TIMING: 2418000 CPU: 6307.73, 0.00257392/step Wall: 6307.73, 0.00257392/step, 5.42095 hours remaining, 206.343750 MB of memory in use. ENERGY: 2418000 667.8786 1875.6797 1817.1709 111.8731 -212719.5671 18100.7344 0.0000 0.0000 34680.9741 -155465.2563 300.2359 -190146.2304 -155378.6073 299.7341 27.2572 58.3291 561368.2459 5.8352 5.7952 PRESSURE: 2419000 0.997891 -52.2982 11.555 -52.2972 34.6669 -101.103 11.5568 -101.103 29.5032 GPRESSURE: 2419000 66.8269 6.47595 -47.9607 -136.842 22.6665 -74.3422 101.173 -75.5466 65.3583 PRESSAVG: 2419000 1.94105 0.279627 -6.48573 0.279579 25.3165 -6.97439 -6.48571 -6.97436 -10.8015 GPRESSAVG: 2419000 1.76828 0.49151 -6.42874 0.331878 25.2365 -6.94647 -6.18179 -6.97527 -10.7347 TIMING: 2419000 CPU: 6310.3, 0.00256736/step Wall: 6310.3, 0.00256736/step, 5.40644 hours remaining, 206.546875 MB of memory in use. ENERGY: 2419000 671.3436 1850.1880 1817.0181 106.8837 -213026.6265 18356.6714 0.0000 0.0000 34509.6079 -155714.9137 298.7523 -190224.5216 -155619.5903 299.8997 21.7227 51.6172 561571.9549 5.4853 5.4234 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2420000 WRITING COORDINATES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2420000 -319.394 -129.335 -12.8494 -129.335 -169.213 -44.6763 -12.8493 -44.6748 -6.98781 GPRESSURE: 2420000 -279.211 -159.211 8.72356 -73.2097 -143.126 -152.693 18.9919 -123.265 27.2217 PRESSAVG: 2420000 4.80559 -26.5657 24.7511 -26.5656 -0.565101 17.2973 24.7511 17.2973 5.43624 GPRESSAVG: 2420000 4.78746 -26.8325 24.4367 -26.6007 -0.349275 17.0482 24.7841 16.9409 5.24741 TIMING: 2420000 CPU: 6312.87, 0.00257125/step Wall: 6312.87, 0.00257125/step, 5.4139 hours remaining, 206.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420000 650.9865 1845.5583 1836.1155 104.8970 -212424.0570 17812.4376 0.0000 0.0000 34477.2889 -155696.7730 298.4725 -190174.0620 -155604.8403 299.2325 -165.1984 -131.7052 562479.3961 3.2256 3.2285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2420000 WRITING VELOCITIES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6316.9 LDB: ============== END OF LOAD BALANCING =============== 6316.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6316.9 LDB: ============= START OF LOAD BALANCING ============== 6317.16 LDB: Largest compute 5786 load 0.022810 is 19.1% of average load 0.119517 LDB: Average compute 0.001358 is 1.1% of average load 0.119517 LDB: TIME 6317.16 LOAD: AVG 0.119517 MAX 0.167396 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.609 MB LDB: TIME 6317.16 LOAD: AVG 0.119517 MAX 0.167396 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.609 MB LDB: TIME 6317.16 LOAD: AVG 0.119517 MAX 0.167396 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.609 MB LDB: ============== END OF LOAD BALANCING =============== 6317.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6317.17 PRESSURE: 2421000 -140.874 -78.284 -163.498 -78.2841 41.9827 0.184044 -163.498 0.183467 34.4766 GPRESSURE: 2421000 -96.9265 -83.3751 -220.559 -42.7534 77.8761 -56.3638 -44.0354 45.653 55.0996 PRESSAVG: 2421000 -3.28493 -11.8852 4.1371 -11.8852 9.74276 21.1454 4.13715 21.1455 8.95209 GPRESSAVG: 2421000 -3.19114 -11.5644 4.25029 -12.0191 9.5947 21.1946 4.22564 21.6668 9.09229 TIMING: 2421000 CPU: 6315.46, 0.00258802/step Wall: 6315.46, 0.00258802/step, 5.4485 hours remaining, 206.132812 MB of memory in use. ENERGY: 2421000 662.3360 1868.7384 1854.3994 114.8693 -212677.0712 18091.0069 0.0000 0.0000 34628.2495 -155457.4718 299.7794 -190085.7212 -155358.8458 299.4287 -21.4717 12.0164 560757.8148 5.1366 5.1653 PRESSURE: 2422000 -144.59 -54.9684 43.9193 -54.9665 138.651 68.7054 43.9199 68.706 37.3545 GPRESSURE: 2422000 -60.9119 -60.5459 94.5541 -150.166 97.9368 36.031 -16.968 103.319 104.196 PRESSAVG: 2422000 56.4897 11.6481 -9.70117 11.6481 -32.9018 2.66218 -9.7012 2.66219 -16.348 GPRESSAVG: 2422000 56.4821 11.1261 -9.60473 11.8261 -32.8874 2.98898 -10.2676 2.43576 -16.3352 TIMING: 2422000 CPU: 6318.03, 0.00256577/step Wall: 6318.03, 0.00256576/step, 5.40094 hours remaining, 206.203125 MB of memory in use. ENERGY: 2422000 657.0887 1864.9658 1849.3414 109.8304 -212849.8397 18114.9297 0.0000 0.0000 34605.7527 -155647.9311 299.5847 -190253.6838 -155550.1702 299.6632 10.4718 47.0737 561395.8450 2.4133 2.4198 PRESSURE: 2423000 32.9448 160.984 203.18 160.985 129.449 -122.381 203.18 -122.38 -44.5432 GPRESSURE: 2423000 89.5352 130.458 170.843 213.783 118.162 -90.8544 231.145 -87.1742 8.79139 PRESSAVG: 2423000 11.6662 18.1134 -15.7144 18.1134 0.627685 37.1384 -15.7144 37.1384 -10.2156 GPRESSAVG: 2423000 11.8652 18.0273 -15.8964 17.915 0.448345 37.0725 -15.38 37.1226 -10.3582 TIMING: 2423000 CPU: 6320.59, 0.00256479/step Wall: 6320.59, 0.00256479/step, 5.39818 hours remaining, 206.203125 MB of memory in use. ENERGY: 2423000 599.4720 1917.8160 1828.6187 109.9007 -212783.6108 18146.3013 0.0000 0.0000 34621.2590 -155560.2431 299.7189 -190181.5021 -155466.1475 299.4194 39.2835 72.1630 561366.5441 0.6928 0.6518 PRESSURE: 2424000 -15.8848 -27.8851 -123.837 -27.8849 58.4372 49.9691 -123.836 49.9695 122.809 GPRESSURE: 2424000 9.80119 -108.88 -120.129 -19.2654 115.147 58.4591 -148.923 43.9835 146.325 PRESSAVG: 2424000 -19.7888 -23.0069 -2.52095 -23.0068 50.7562 -14.9406 -2.52093 -14.9406 -22.8648 GPRESSAVG: 2424000 -19.9317 -22.8535 -2.15859 -22.7524 51.05 -15.2342 -2.69624 -14.3028 -23.0596 TIMING: 2424000 CPU: 6323.16, 0.00256948/step Wall: 6323.16, 0.00256948/step, 5.40734 hours remaining, 206.203125 MB of memory in use. ENERGY: 2424000 619.8240 1886.7082 1835.3201 98.5205 -213009.3199 18253.1368 0.0000 0.0000 34589.5097 -155726.3007 299.4440 -190315.8103 -155630.5849 299.4315 55.1206 90.4244 560853.6898 2.7009 2.6863 LDB: ============= START OF LOAD BALANCING ============== 6327.18 LDB: ============== END OF LOAD BALANCING =============== 6327.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6327.18 LDB: ============= START OF LOAD BALANCING ============== 6327.44 LDB: Largest compute 5785 load 0.023093 is 19.3% of average load 0.119544 LDB: Average compute 0.001361 is 1.1% of average load 0.119544 LDB: TIME 6327.44 LOAD: AVG 0.119544 MAX 0.167849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.832 MB LDB: TIME 6327.44 LOAD: AVG 0.119544 MAX 0.167849 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.852 MB LDB: TIME 6327.44 LOAD: AVG 0.119544 MAX 0.167849 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.852 MB LDB: ============== END OF LOAD BALANCING =============== 6327.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6327.45 PRESSURE: 2425000 93.5465 26.94 -20.3894 26.9396 26.5848 -91.6101 -20.389 -91.6107 3.32899 GPRESSURE: 2425000 111.904 69.1681 -112.847 -12.2522 76.5713 -74.8189 38.262 -109.979 44.1934 PRESSAVG: 2425000 28.1862 -28.3224 4.00721 -28.3224 -32.2281 14.6316 4.00721 14.6316 -14.8149 GPRESSAVG: 2425000 28.2553 -28.4014 3.78409 -28.3081 -32.516 14.6262 4.01743 14.4269 -14.4553 TIMING: 2425000 CPU: 6325.74, 0.00258214/step Wall: 6325.74, 0.00258214/step, 5.43326 hours remaining, 204.589844 MB of memory in use. ENERGY: 2425000 602.0451 1894.5886 1832.9049 110.7295 -212966.6400 18125.9857 0.0000 0.0000 34697.6505 -155702.7356 300.3802 -190400.3862 -155608.7868 299.4715 41.1534 77.5562 561863.9606 -6.2856 -6.2387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2425000 WRITING COORDINATES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2426000 -129.416 -117.908 22.1488 -117.908 -47.1141 144.732 22.1487 144.733 -33.975 GPRESSURE: 2426000 -78.427 -95.9397 44.9383 -164.056 -38.3875 161.681 -28.4411 123.615 -6.57001 PRESSAVG: 2426000 -51.2523 -7.83882 20.2396 -7.83881 3.96559 9.15868 20.2396 9.15871 45.9793 GPRESSAVG: 2426000 -51.0875 -7.67135 20.3853 -8.26338 3.97493 9.54868 19.91 8.8268 45.732 TIMING: 2426000 CPU: 6328.41, 0.00267075/step Wall: 6328.41, 0.00267075/step, 5.61896 hours remaining, 204.589844 MB of memory in use. ENERGY: 2426000 654.5268 1881.4901 1853.7389 115.1506 -212761.1318 18125.8568 0.0000 0.0000 34505.8050 -155624.5635 298.7194 -190130.3685 -155533.8086 299.4929 -70.1683 -41.1282 561385.3560 -0.4358 -0.4602 PRESSURE: 2427000 120.234 -195.014 2.98821 -195.015 -12.7181 -79.4644 2.98842 -79.4644 266.436 GPRESSURE: 2427000 150.405 -146.101 -9.28642 -192.712 20.315 -58.0096 -34.701 -87.5622 289.032 PRESSAVG: 2427000 12.5848 16.7931 35.4136 16.7931 -10.5178 5.53295 35.4136 5.5329 -8.59267 GPRESSAVG: 2427000 12.3854 16.757 35.5177 16.44 -10.6013 5.25929 35.6781 5.97016 -8.39534 TIMING: 2427000 CPU: 6330.99, 0.00257581/step Wall: 6330.99, 0.00257581/step, 5.4185 hours remaining, 204.589844 MB of memory in use. ENERGY: 2427000 660.4772 1978.6539 1787.8170 112.4529 -213170.3523 18365.2021 0.0000 0.0000 34320.9492 -155944.8000 297.1191 -190265.7492 -155853.1715 299.0791 124.6504 153.2506 561129.0353 -2.1752 -2.2038 PRESSURE: 2428000 75.6551 -212.589 56.9514 -212.59 209.919 -81.794 56.9515 -81.7929 -135.954 GPRESSURE: 2428000 90.5972 -169.235 59.4333 -150.476 211.057 -3.92508 49.433 -101.049 -54.4349 PRESSAVG: 2428000 8.41631 18.2942 -8.08436 18.2941 1.78946 2.84962 -8.08437 2.84961 -2.61292 GPRESSAVG: 2428000 8.27401 18.4092 -8.00621 18.7016 1.85386 3.38943 -7.9941 2.94319 -2.38175 TIMING: 2428000 CPU: 6333.56, 0.00256831/step Wall: 6333.56, 0.00256831/step, 5.40201 hours remaining, 204.589844 MB of memory in use. ENERGY: 2428000 673.9822 1899.5322 1838.1915 108.6425 -213326.5998 18309.9372 0.0000 0.0000 34644.9497 -155851.3646 299.9240 -190496.3142 -155760.8285 299.4221 49.8733 82.4064 560196.3723 2.5309 2.5820 LDB: ============= START OF LOAD BALANCING ============== 6337.58 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6337.58 LDB: =============== DONE WITH MIGRATION ================ 6337.58 LDB: ============= START OF LOAD BALANCING ============== 6337.84 LDB: Largest compute 5786 load 0.022884 is 19.2% of average load 0.119473 LDB: Average compute 0.001368 is 1.1% of average load 0.119473 LDB: TIME 6337.84 LOAD: AVG 0.119473 MAX 0.170706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.383 MB LDB: TIME 6337.84 LOAD: AVG 0.119473 MAX 0.170706 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: TIME 6337.84 LOAD: AVG 0.119473 MAX 0.170706 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6337.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6337.85 PRESSURE: 2429000 88.4753 -67.8581 -17.2839 -67.857 80.8746 -102.525 -17.2836 -102.525 -282.857 GPRESSURE: 2429000 111.296 -47.8367 29.2348 -29.748 135.466 -33.776 -75.1857 -133.86 -246.023 PRESSAVG: 2429000 -26.5755 -34.2366 33.0679 -34.2366 19.3564 -44.7258 33.0679 -44.7257 1.49089 GPRESSAVG: 2429000 -26.638 -34.4109 32.6433 -34.1885 19.2938 -45.1874 32.8402 -44.4087 1.63275 TIMING: 2429000 CPU: 6336.14, 0.0025782/step Wall: 6336.14, 0.0025782/step, 5.42209 hours remaining, 205.859375 MB of memory in use. ENERGY: 2429000 656.1289 1944.8141 1827.2349 100.0479 -212989.5030 18181.1877 0.0000 0.0000 34482.6994 -155797.3900 298.5194 -190280.0894 -155701.2719 299.1212 -37.8358 0.2462 562144.7804 -1.9094 -1.9038 PRESSURE: 2430000 49.4966 -196.517 38.6979 -196.516 -203.679 73.1677 38.6979 73.167 -126.142 GPRESSURE: 2430000 108.971 -99.6316 1.38687 -315.494 -181.406 -41.5677 19.0091 98.5145 -107.682 PRESSAVG: 2430000 -4.75547 -2.53672 8.61133 -2.53675 49.2098 -15.3411 8.61132 -15.3411 -19.5005 GPRESSAVG: 2430000 -4.62204 -2.73108 8.69979 -2.81567 49.0624 -15.3067 8.36146 -15.9012 -19.6886 TIMING: 2430000 CPU: 6338.7, 0.00256851/step Wall: 6338.7, 0.00256851/step, 5.401 hours remaining, 206.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430000 629.7740 1862.9042 1846.6587 115.9008 -212711.7060 17914.7047 0.0000 0.0000 34633.9301 -155707.8334 299.8286 -190341.7635 -155616.4549 299.3493 -93.4415 -60.0388 562653.8100 8.3179 8.2506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2430000 WRITING COORDINATES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2431000 224.905 -28.3478 -24.0107 -28.3472 -188.227 161.5 -24.0108 161.501 -144.574 GPRESSURE: 2431000 208.913 9.22261 -35.5614 -71.314 -151.63 137.669 77.4263 157.65 -73.8198 PRESSAVG: 2431000 -0.366783 -20.3591 24.7776 -20.3591 7.68216 -36.0322 24.7777 -36.0322 -21.1217 GPRESSAVG: 2431000 -0.495351 -20.4681 24.9735 -20.1348 7.71993 -35.9784 24.7575 -36.1615 -21.0437 TIMING: 2431000 CPU: 6341.3, 0.00259641/step Wall: 6341.3, 0.00259641/step, 5.45895 hours remaining, 206.074219 MB of memory in use. ENERGY: 2431000 672.2578 1857.0956 1829.1160 107.3675 -213006.2196 18146.2754 0.0000 0.0000 34825.1544 -155568.9529 301.4840 -190394.1073 -155472.3473 298.7580 -35.9652 -5.5123 563341.0764 -4.6021 -4.6064 PRESSURE: 2432000 92.2887 -22.0766 165.03 -22.0772 -86.8878 93.3108 165.03 93.3105 142.984 GPRESSURE: 2432000 119.7 -63.6464 231.942 -29.7027 -52.5914 116.169 117.183 130.998 178.034 PRESSAVG: 2432000 -26.7271 19.2765 -32.1757 19.2765 19.0827 2.98817 -32.1757 2.98815 11.5598 GPRESSAVG: 2432000 -26.5523 19.1717 -32.063 19.0007 19.057 3.06504 -32.0864 2.94408 11.5264 TIMING: 2432000 CPU: 6343.87, 0.00256452/step Wall: 6343.87, 0.00256452/step, 5.39118 hours remaining, 206.074219 MB of memory in use. ENERGY: 2432000 633.8071 1865.4219 1845.4360 105.6498 -213096.2664 18328.3179 0.0000 0.0000 34574.8507 -155742.7829 299.3171 -190317.6337 -155648.7754 298.6164 49.4616 81.7141 561533.0542 1.3051 1.3437 LDB: ============= START OF LOAD BALANCING ============== 6347.88 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6347.88 LDB: =============== DONE WITH MIGRATION ================ 6347.89 LDB: ============= START OF LOAD BALANCING ============== 6348.14 LDB: Largest compute 5785 load 0.024018 is 20.1% of average load 0.119573 LDB: Average compute 0.001366 is 1.1% of average load 0.119573 LDB: TIME 6348.15 LOAD: AVG 0.119573 MAX 0.16685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.996 MB LDB: TIME 6348.15 LOAD: AVG 0.119573 MAX 0.16685 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.996 MB LDB: TIME 6348.15 LOAD: AVG 0.119573 MAX 0.16685 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.996 MB LDB: ============== END OF LOAD BALANCING =============== 6348.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6348.15 PRESSURE: 2433000 302.123 -6.7874 174.873 -6.78649 -35.6906 69.8263 174.872 69.8248 -31.2058 GPRESSURE: 2433000 347.61 45.9136 126.96 1.4027 -5.25945 22.185 169.466 109.37 -0.15212 PRESSAVG: 2433000 12.5616 -23.3155 6.98799 -23.3156 2.50991 -18.1531 6.98796 -18.1531 -8.68696 GPRESSAVG: 2433000 12.3094 -23.2462 7.08856 -23.0733 2.68965 -18.2226 6.89601 -18.0513 -8.69646 TIMING: 2433000 CPU: 6346.44, 0.00257331/step Wall: 6346.44, 0.00257331/step, 5.40896 hours remaining, 205.613281 MB of memory in use. ENERGY: 2433000 632.9478 1907.5681 1819.8434 95.5815 -213034.3143 18467.5306 0.0000 0.0000 34462.5359 -155648.3070 298.3448 -190110.8429 -155561.4785 299.4975 78.4090 114.0662 562246.6077 2.1282 2.1009 PRESSURE: 2434000 -126.335 18.6403 -199.028 18.6409 90.1753 55.3489 -199.027 55.3491 -338.808 GPRESSURE: 2434000 -93.4676 0.309713 -206.657 5.56517 142.819 110.888 -181.513 75.2835 -316.986 PRESSAVG: 2434000 -1.37295 8.64462 -16.5518 8.64462 -15.2163 27.3964 -16.5518 27.3965 29.655 GPRESSAVG: 2434000 -1.427 8.99344 -16.6439 8.88016 -15.2172 27.501 -16.6819 26.9747 30.0167 TIMING: 2434000 CPU: 6349.02, 0.00257763/step Wall: 6349.02, 0.00257763/step, 5.41732 hours remaining, 205.816406 MB of memory in use. ENERGY: 2434000 662.3165 1822.5054 1839.5636 111.8525 -212881.2371 18072.9140 0.0000 0.0000 34753.9465 -155618.1386 300.8676 -190372.0851 -155517.8168 299.4667 -124.9892 -89.2116 562055.2067 4.3552 4.4575 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2435000 WRITING COORDINATES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2435000 -166.42 8.92143 -85.1389 8.92133 -124.504 219.647 -85.1376 219.646 -162.022 GPRESSURE: 2435000 -131.769 37.9137 -74.0429 7.0039 -107.912 238.646 -83.1537 201.537 -116.822 PRESSAVG: 2435000 13.7715 -7.20133 1.00546 -7.20135 -18.3177 7.18854 1.00544 7.18858 16.8862 GPRESSAVG: 2435000 13.6031 -7.38957 0.365075 -7.59299 -18.2973 7.05252 1.4773 7.27621 16.9206 TIMING: 2435000 CPU: 6351.6, 0.00258483/step Wall: 6351.6, 0.00258483/step, 5.43173 hours remaining, 205.816406 MB of memory in use. ENERGY: 2435000 637.8103 1976.8617 1842.5080 108.1378 -212980.1056 18041.3590 0.0000 0.0000 34546.2019 -155827.2270 299.0691 -190373.4289 -155734.0166 299.6275 -150.9817 -118.8342 562036.1743 4.1133 4.0755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2435000 WRITING VELOCITIES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2436000 -124.922 -61.8012 -7.55131 -61.8011 -64.7837 218.479 -7.54954 218.479 72.7412 GPRESSURE: 2436000 -72.3549 35.9494 88.4127 -190.63 -16.2191 275.106 -63.0395 185.623 66.3024 PRESSAVG: 2436000 4.8376 -5.15279 -15.3147 -5.1528 -15.1407 27.6847 -15.3148 27.6847 29.269 GPRESSAVG: 2436000 5.16328 -5.04723 -15.0486 -4.68135 -15.4831 27.7324 -15.5809 27.8115 29.4955 TIMING: 2436000 CPU: 6354.17, 0.00256696/step Wall: 6354.17, 0.00256696/step, 5.39347 hours remaining, 205.816406 MB of memory in use. ENERGY: 2436000 616.4317 1873.3697 1832.9762 109.7766 -212958.1661 18041.8721 0.0000 0.0000 34510.0769 -155973.6630 298.7564 -190483.7398 -155876.9219 299.2025 -38.9881 -7.4239 562047.3848 6.3220 6.3919 LDB: ============= START OF LOAD BALANCING ============== 6358.19 LDB: ============== END OF LOAD BALANCING =============== 6358.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6358.19 LDB: ============= START OF LOAD BALANCING ============== 6358.45 LDB: Largest compute 5785 load 0.023432 is 19.6% of average load 0.119584 LDB: Average compute 0.001362 is 1.1% of average load 0.119584 LDB: TIME 6358.45 LOAD: AVG 0.119584 MAX 0.168411 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.508 MB LDB: TIME 6358.45 LOAD: AVG 0.119584 MAX 0.168411 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.512 MB LDB: TIME 6358.45 LOAD: AVG 0.119584 MAX 0.168411 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6358.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6358.46 PRESSURE: 2437000 104.177 -29.7704 43.3652 -29.7693 -62.8019 -1.76872 43.3652 -1.76881 226.051 GPRESSURE: 2437000 153.017 -90.1764 -12.6835 68.8802 -33.1007 -42.0784 85.2128 161.844 248.17 PRESSAVG: 2437000 15.7516 4.57633 -4.49647 4.57633 -14.0143 -5.67419 -4.4965 -5.6742 13.6397 GPRESSAVG: 2437000 15.7485 4.16452 -4.70638 4.68497 -13.8709 -6.066 -4.11301 -4.90466 13.3571 TIMING: 2437000 CPU: 6356.75, 0.00258475/step Wall: 6356.75, 0.00258475/step, 5.43014 hours remaining, 206.699219 MB of memory in use. ENERGY: 2437000 652.3862 1858.6863 1863.1369 103.8221 -213566.8450 18648.2017 0.0000 0.0000 34374.1257 -156066.4862 297.5794 -190440.6119 -155977.5162 298.2445 89.1421 122.6956 561506.0560 5.1257 5.0782 PRESSURE: 2438000 -206.002 -43.2118 233.935 -43.2109 -109.146 120.631 233.936 120.632 -65.7979 GPRESSURE: 2438000 -214.37 -11.6655 233.419 -104.343 -56.6355 115.616 275.129 64.1532 -7.23551 PRESSAVG: 2438000 -19.9174 -9.63184 -35.8865 -9.63185 6.19403 -2.66285 -35.8865 -2.66293 -8.59117 GPRESSAVG: 2438000 -19.9192 -9.26806 -35.2174 -9.78996 6.23391 -2.53222 -36.3754 -3.05665 -8.704 TIMING: 2438000 CPU: 6359.32, 0.00256738/step Wall: 6359.32, 0.00256738/step, 5.39292 hours remaining, 206.902344 MB of memory in use. ENERGY: 2438000 632.4938 1898.2225 1843.2965 103.4766 -213058.0491 18022.1652 0.0000 0.0000 34485.4556 -156072.9390 298.5432 -190558.3946 -155969.4307 298.4960 -126.9817 -92.7470 562005.7731 -7.4382 -7.4631 PRESSURE: 2439000 93.6213 -25.5841 -117.235 -25.5841 19.0336 21.4398 -117.236 21.4401 256.324 GPRESSURE: 2439000 110.269 28.1189 -144.628 5.31073 78.4969 -8.887 -98.5942 -6.58002 285.647 PRESSAVG: 2439000 -24.5601 34.2203 -16.4088 34.2203 21.9391 -19.9693 -16.4088 -19.9693 -2.24167 GPRESSAVG: 2439000 -24.8723 34.4631 -17.2495 34.1809 22.2825 -20.0123 -16.0578 -20.18 -2.3793 TIMING: 2439000 CPU: 6361.88, 0.0025622/step Wall: 6361.88, 0.0025622/step, 5.38133 hours remaining, 206.972656 MB of memory in use. ENERGY: 2439000 640.4291 1883.7273 1824.5204 116.8710 -212984.4517 18374.6963 0.0000 0.0000 34492.1278 -155652.0798 298.6010 -190144.2076 -155559.4933 298.8054 122.9930 158.1376 560832.5811 -1.6209 -1.6563 PRESSURE: 2440000 154.376 14.8433 -91.0855 14.842 -88.1882 -110.782 -91.085 -110.781 220.722 GPRESSURE: 2440000 182.957 3.45635 -90.7469 -78.5168 -64.1364 -89.2882 -62.072 -72.0901 265.409 PRESSAVG: 2440000 -13.1488 15.5662 9.85898 15.5662 -0.10414 -2.54673 9.85898 -2.5467 27.0882 GPRESSAVG: 2440000 -12.9965 15.3183 10.0172 15.5429 -0.233081 -2.29841 9.29047 -2.71551 27.2347 TIMING: 2440000 CPU: 6364.45, 0.00256862/step Wall: 6364.45, 0.00256862/step, 5.3941 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440000 643.8177 1890.4087 1812.5527 103.0459 -213258.8974 18304.1508 0.0000 0.0000 34299.2181 -156205.7036 296.9310 -190504.9216 -156108.2288 298.4831 95.6369 128.0766 561264.0612 4.6117 4.6684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2440000 WRITING COORDINATES TO RESTART FILE AT STEP 2440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6368.59 LDB: ============== END OF LOAD BALANCING =============== 6368.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6368.6 LDB: ============= START OF LOAD BALANCING ============== 6368.85 LDB: Largest compute 5785 load 0.021777 is 18.2% of average load 0.119581 LDB: Average compute 0.001355 is 1.1% of average load 0.119581 LDB: TIME 6368.86 LOAD: AVG 0.119581 MAX 0.173278 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.445 MB LDB: TIME 6368.86 LOAD: AVG 0.119581 MAX 0.173278 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.445 MB LDB: TIME 6368.86 LOAD: AVG 0.119581 MAX 0.173278 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.445 MB LDB: ============== END OF LOAD BALANCING =============== 6368.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6368.86 PRESSURE: 2441000 -119.831 162.955 10.9327 162.956 -108.911 65.0003 10.9328 64.9997 -147.018 GPRESSURE: 2441000 -56.8473 176.842 0.768079 248.072 -117.758 71.9907 61.3206 38.2445 -108.967 PRESSAVG: 2441000 10.5485 0.414845 1.6907 0.414836 -7.73444 8.47409 1.69066 8.47412 13.4826 GPRESSAVG: 2441000 10.5725 0.252847 1.31434 0.790757 -7.52027 8.56736 1.73354 8.68507 13.5108 TIMING: 2441000 CPU: 6367.16, 0.00270432/step Wall: 6367.16, 0.00270432/step, 5.67831 hours remaining, 205.101562 MB of memory in use. ENERGY: 2441000 655.5093 1906.4982 1826.7895 102.0740 -212910.3897 17944.8474 0.0000 0.0000 34489.2761 -155985.3951 298.5763 -190474.6713 -155892.8683 298.3093 -125.2531 -94.5240 561590.7690 5.4322 5.5210 PRESSURE: 2442000 193.766 -103.289 -5.85207 -103.288 56.8264 -37.0648 -5.85136 -37.0651 -62.5849 GPRESSURE: 2442000 244.069 -186.332 -64.2543 -82.6779 7.77127 -71.4548 -2.61701 22.6284 33.8859 PRESSAVG: 2442000 -5.08249 42.1497 -36.1309 42.1497 26.2806 -12.5489 -36.1309 -12.5489 -32.0791 GPRESSAVG: 2442000 -4.9817 42.3129 -36.9504 41.8234 26.3552 -12.8656 -35.9121 -12.9146 -32.0295 TIMING: 2442000 CPU: 6369.72, 0.00256648/step Wall: 6369.72, 0.00256648/step, 5.38819 hours remaining, 205.101562 MB of memory in use. ENERGY: 2442000 627.3380 1894.0675 1830.4278 105.3452 -213026.9839 18209.8870 0.0000 0.0000 34649.6630 -155710.2554 299.9648 -190359.9183 -155611.4351 298.7066 62.6691 95.2419 562131.6265 -3.6270 -3.5520 PRESSURE: 2443000 77.5812 -37.3602 -10.4306 -37.3593 -111.311 148.48 -10.4307 148.479 -31.0628 GPRESSURE: 2443000 83.8385 79.6993 -65.3601 -97.3313 -77.5395 79.4316 6.79974 172.942 30.6349 PRESSAVG: 2443000 -9.57554 20.1075 -24.52 20.1075 -10.5013 -6.84104 -24.5201 -6.84109 3.35206 GPRESSAVG: 2443000 -9.6291 19.8534 -23.7602 20.1153 -10.6427 -6.89945 -24.77 -6.82182 3.63201 TIMING: 2443000 CPU: 6372.29, 0.00256436/step Wall: 6372.29, 0.00256436/step, 5.38301 hours remaining, 205.429688 MB of memory in use. ENERGY: 2443000 624.8786 1935.5860 1841.3279 100.4145 -212743.4134 18009.4189 0.0000 0.0000 34592.1422 -155639.6453 299.4668 -190231.7875 -155534.1386 299.1500 -21.5974 12.3113 561551.7133 -5.5749 -5.5466 PRESSURE: 2444000 79.1183 197.697 51.7872 197.698 -32.0655 92.9244 51.7884 92.9232 -139.831 GPRESSURE: 2444000 116.227 126.034 61.4851 253.046 -12.275 32.0822 29.775 111.015 -94.8469 PRESSAVG: 2444000 -25.1374 -10.57 -22.192 -10.57 5.11551 52.5518 -22.192 52.5518 22.3653 GPRESSAVG: 2444000 -25.1789 -10.8828 -22.2657 -10.1686 5.17494 52.457 -22.6715 52.3946 22.6 TIMING: 2444000 CPU: 6374.85, 0.00256138/step Wall: 6374.85, 0.00256138/step, 5.37606 hours remaining, 205.429688 MB of memory in use. ENERGY: 2444000 655.7091 1904.6435 1799.6683 97.2380 -212862.1962 18148.9394 0.0000 0.0000 34583.5101 -155672.4877 299.3921 -190255.9978 -155581.6610 299.4489 -30.9262 3.0350 562720.5709 0.7811 0.8654 LDB: ============= START OF LOAD BALANCING ============== 6378.86 LDB: ============== END OF LOAD BALANCING =============== 6378.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6378.86 LDB: ============= START OF LOAD BALANCING ============== 6379.12 LDB: Largest compute 5786 load 0.022210 is 18.6% of average load 0.119591 LDB: Average compute 0.001362 is 1.1% of average load 0.119591 LDB: TIME 6379.12 LOAD: AVG 0.119591 MAX 0.166289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 6379.13 LOAD: AVG 0.119591 MAX 0.166289 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.121 MB LDB: TIME 6379.13 LOAD: AVG 0.119591 MAX 0.166289 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6379.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6379.13 PRESSURE: 2445000 -197.053 -99.8185 -209.459 -99.8176 -20.2834 -41.1868 -209.458 -41.1889 79.3746 GPRESSURE: 2445000 -123.157 -93.1077 -196.811 -30.9166 -4.64961 11.2656 -262.636 75.9923 100.879 PRESSAVG: 2445000 -18.9472 29.844 -11.328 29.844 5.16437 -11.8722 -11.328 -11.8722 16.3815 GPRESSAVG: 2445000 -18.8918 29.8744 -10.46 30.0209 5.25519 -11.4383 -11.5763 -11.7027 16.2447 TIMING: 2445000 CPU: 6377.42, 0.00257564/step Wall: 6377.42, 0.00257564/step, 5.40527 hours remaining, 206.000000 MB of memory in use. ENERGY: 2445000 630.5476 1907.3944 1827.7511 92.9718 -212295.2452 17952.9232 0.0000 0.0000 34498.6320 -155385.0252 298.6573 -189883.6572 -155289.6690 299.3221 -45.9873 -8.9761 563182.7447 0.8662 0.8694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2445000 WRITING COORDINATES TO RESTART FILE AT STEP 2445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2446000 -89.3709 -8.32451 31.1446 -8.32344 -34.1632 -177.298 31.1445 -177.298 126.444 GPRESSURE: 2446000 -55.8139 14.6229 74.1018 -41.2319 -41.2361 -217.335 1.71522 -87.5957 210.897 PRESSAVG: 2446000 -11.2352 10.7262 -38.0361 10.7262 9.83389 -20.4796 -38.0361 -20.4796 -9.95133 GPRESSAVG: 2446000 -11.4717 10.9607 -38.5777 9.82818 9.73771 -20.8404 -37.639 -20.3894 -9.83284 TIMING: 2446000 CPU: 6380.02, 0.00259607/step Wall: 6380.02, 0.00259607/step, 5.44741 hours remaining, 206.144531 MB of memory in use. ENERGY: 2446000 628.0347 1864.5817 1842.1004 116.7432 -212735.5753 17940.1343 0.0000 0.0000 34581.7592 -155762.2218 299.3769 -190343.9810 -155671.9332 299.3554 0.9698 37.9491 561046.8121 -3.7842 -3.8556 PRESSURE: 2447000 222.175 -69.7955 -38.6019 -69.795 -141.908 -74.1858 -38.6014 -74.1873 30.9497 GPRESSURE: 2447000 253.996 -75.4967 -71.8826 -77.2335 -73.8201 -82.7759 -90.3653 -142.245 38.3772 PRESSAVG: 2447000 17.7858 1.08434 -5.47065 1.08434 1.66422 -33.3607 -5.47067 -33.3606 -26.7393 GPRESSAVG: 2447000 18.0305 1.60972 -5.74166 0.954052 1.39428 -33.2019 -5.33799 -33.6322 -26.7397 TIMING: 2447000 CPU: 6382.58, 0.00256375/step Wall: 6382.58, 0.00256375/step, 5.37888 hours remaining, 206.144531 MB of memory in use. ENERGY: 2447000 668.6804 1905.9324 1831.1651 120.3796 -213072.9467 18247.6717 0.0000 0.0000 34971.8850 -155327.2324 302.7543 -190299.1174 -155226.5809 299.7315 37.0722 72.8509 562343.2549 -2.4298 -2.4383 PRESSURE: 2448000 -335.189 -107.028 -235.223 -107.027 -132.976 1.37614 -235.223 1.3769 -331.509 GPRESSURE: 2448000 -274.099 -79.8587 -141.96 -150.428 -113.299 50.556 -195.58 -6.86023 -323.139 PRESSAVG: 2448000 44.3949 -6.71785 24.0603 -6.71787 -3.99916 -21.3067 24.0603 -21.3067 -9.96064 GPRESSAVG: 2448000 44.2555 -7.21833 23.7958 -6.21861 -3.6194 -21.3077 24.2627 -21.6253 -10.2346 TIMING: 2448000 CPU: 6385.17, 0.00258192/step Wall: 6385.17, 0.00258192/step, 5.4163 hours remaining, 206.144531 MB of memory in use. ENERGY: 2448000 672.0981 1895.2089 1853.3179 112.8696 -212231.2071 17809.0397 0.0000 0.0000 34593.3515 -155295.3214 299.4773 -189888.6728 -155209.0236 300.8192 -266.5583 -236.8455 564386.0160 10.1450 10.1338 LDB: ============= START OF LOAD BALANCING ============== 6389.19 LDB: ============== END OF LOAD BALANCING =============== 6389.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6389.19 LDB: ============= START OF LOAD BALANCING ============== 6389.45 LDB: Largest compute 5785 load 0.022714 is 19.0% of average load 0.119643 LDB: Average compute 0.001356 is 1.1% of average load 0.119643 LDB: TIME 6389.45 LOAD: AVG 0.119643 MAX 0.170924 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 6389.45 LOAD: AVG 0.119643 MAX 0.170924 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 6389.45 LOAD: AVG 0.119643 MAX 0.170924 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6389.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6389.46 PRESSURE: 2449000 -324.852 13.0502 -102.687 13.0504 277.844 242.212 -102.687 242.211 59.6756 GPRESSURE: 2449000 -238.524 -23.7309 -132.507 12.0449 277.412 209.84 -78.2688 180.85 68.9058 PRESSAVG: 2449000 1.38837 2.82012 -14.5142 2.82012 -27.8662 5.4213 -14.5142 5.42131 22.6109 GPRESSAVG: 2449000 1.56109 2.84872 -14.0017 3.20963 -27.8391 4.89393 -15.0132 5.80797 22.5533 TIMING: 2449000 CPU: 6387.75, 0.00258617/step Wall: 6387.75, 0.00258617/step, 5.42449 hours remaining, 205.785156 MB of memory in use. ENERGY: 2449000 630.7740 1901.8627 1821.9036 111.3031 -212830.3025 18201.2482 0.0000 0.0000 34488.4573 -155674.7538 298.5692 -190163.2110 -155579.7526 300.2794 4.2227 35.9311 562286.7504 -1.2890 -1.2416 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2450000 WRITING COORDINATES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2450000 -196.558 69.8284 -54.0605 69.8273 -145.074 -69.4582 -54.0608 -69.4581 -351.992 GPRESSURE: 2450000 -202.854 62.7528 -50.2488 116.113 -90.3915 -134.154 -106.992 -57.8904 -309.331 PRESSAVG: 2450000 -3.29846 12.0605 -23.0474 12.0605 -23.5223 10.5109 -23.0473 10.5109 37.2367 GPRESSAVG: 2450000 -3.63108 11.806 -23.6372 11.7632 -23.5078 10.5101 -22.7594 10.3155 37.5344 TIMING: 2450000 CPU: 6392.32, 0.00456802/step Wall: 6392.32, 0.00456802/step, 9.58016 hours remaining, 206.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2450000 627.0370 1926.0008 1833.1561 103.4088 -212585.5512 17782.8845 0.0000 0.0000 34543.0173 -155770.0467 299.0416 -190313.0639 -155678.7216 299.1481 -231.2079 -200.8591 562818.7144 3.4720 3.4652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2450000 WRITING VELOCITIES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2451000 -19.654 139.077 69.4493 139.077 -145.368 -134.243 69.4487 -134.243 -163.225 GPRESSURE: 2451000 -18.1909 181.153 107.952 83.5765 -124.975 -134.482 70.5569 -116.012 -95.2224 PRESSAVG: 2451000 22.1215 -26.7592 -12.2801 -26.7592 -8.22842 -5.07651 -12.2801 -5.07649 -7.73486 GPRESSAVG: 2451000 22.1833 -26.646 -11.9703 -27.0166 -8.14321 -5.2128 -12.5057 -4.52967 -7.60011 TIMING: 2451000 CPU: 6394.9, 0.00257662/step Wall: 6394.9, 0.00257662/step, 5.40304 hours remaining, 206.066406 MB of memory in use. ENERGY: 2451000 675.7013 1880.6533 1830.8836 105.5827 -212522.0126 17888.6332 0.0000 0.0000 34301.3011 -155839.2573 296.9490 -190140.5584 -155747.0957 298.7141 -109.4157 -79.4629 563517.3685 2.0527 2.1466 PRESSURE: 2452000 23.9911 71.6355 -64.6567 71.6353 -55.599 -48.9552 -64.6562 -48.9536 78.712 GPRESSURE: 2452000 52.1075 102.941 -52.8875 -0.702022 -53.8863 -85.1566 13.0332 -12.8745 137.576 PRESSAVG: 2452000 10.8371 3.54271 27.6866 3.54271 -5.08748 25.3002 27.6866 25.3003 4.10513 GPRESSAVG: 2452000 10.5318 3.32901 27.5985 3.87623 -5.06306 25.3264 27.4822 25.0103 4.24089 TIMING: 2452000 CPU: 6397.46, 0.0025625/step Wall: 6397.46, 0.0025625/step, 5.3727 hours remaining, 206.066406 MB of memory in use. ENERGY: 2452000 638.4547 1936.1580 1820.3694 119.6425 -213108.3250 18213.8937 0.0000 0.0000 34615.8248 -155763.9820 299.6719 -190379.8067 -155667.0512 299.2165 15.7014 45.2657 562075.9856 3.2849 3.2365 LDB: ============= START OF LOAD BALANCING ============== 6401.48 LDB: ============== END OF LOAD BALANCING =============== 6401.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6401.48 LDB: ============= START OF LOAD BALANCING ============== 6401.73 LDB: Largest compute 5785 load 0.022919 is 19.2% of average load 0.119497 LDB: Average compute 0.001362 is 1.1% of average load 0.119497 LDB: TIME 6401.74 LOAD: AVG 0.119497 MAX 0.168645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.418 MB LDB: TIME 6401.74 LOAD: AVG 0.119497 MAX 0.168645 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.426 MB LDB: TIME 6401.74 LOAD: AVG 0.119497 MAX 0.168645 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.426 MB LDB: ============== END OF LOAD BALANCING =============== 6401.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6401.74 PRESSURE: 2453000 -23.7591 -56.4162 -51.0352 -56.4156 111.391 52.9941 -51.0351 52.995 124.675 GPRESSURE: 2453000 40.6074 -19.8804 -99.4043 -108.09 163.159 -46.3692 -17.4632 127.544 112.733 PRESSAVG: 2453000 26.2662 -9.54348 -25.2126 -9.54346 4.57518 -38.9605 -25.2126 -38.9605 -7.99687 GPRESSAVG: 2453000 26.34 -9.80763 -25.3663 -9.58571 4.21268 -38.203 -25.1444 -39.4685 -7.98914 TIMING: 2453000 CPU: 6400.03, 0.00257323/step Wall: 6400.03, 0.00257323/step, 5.39449 hours remaining, 205.871094 MB of memory in use. ENERGY: 2453000 665.6808 1858.2789 1823.7776 91.4226 -212971.8449 18294.6278 0.0000 0.0000 34698.1545 -155539.9028 300.3846 -190238.0573 -155447.3069 299.0251 70.7689 105.4997 560112.4091 7.6148 7.5212 PRESSURE: 2454000 70.6711 -10.5156 -82.4036 -10.5149 -175.164 -85.8371 -82.4038 -85.8355 10.4297 GPRESSURE: 2454000 90.0166 30.7188 -77.9183 -4.72059 -64.0979 -135.96 -10.769 -71.2966 -5.81131 PRESSAVG: 2454000 -37.5107 14.07 24.3951 14.07 -20.1376 29.5446 24.3951 29.5446 31.5471 GPRESSAVG: 2454000 -37.5938 14.5099 24.5063 13.8657 -19.8309 29.5462 24.5787 29.5864 31.416 TIMING: 2454000 CPU: 6402.59, 0.00255756/step Wall: 6402.59, 0.00255756/step, 5.36093 hours remaining, 205.996094 MB of memory in use. ENERGY: 2454000 611.5537 1910.5759 1862.3452 99.6044 -212758.7428 18331.4227 0.0000 0.0000 34419.9362 -155523.3045 297.9760 -189943.2407 -155434.8855 299.7089 -31.3544 6.7025 565333.6338 -8.7004 -8.6696 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2455000 WRITING COORDINATES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2455000 93.2326 28.0724 209.593 28.072 68.4032 124.72 209.594 124.72 -231.386 GPRESSURE: 2455000 91.6749 73.3599 136.849 -24.743 130.885 137.803 276.747 20.027 -208.978 PRESSAVG: 2455000 42.0963 -2.34624 15.6119 -2.34628 -23.9963 2.94122 15.6119 2.94128 2.05566 GPRESSAVG: 2455000 42.1833 -2.42763 15.9016 -2.51076 -24.0405 2.41523 15.4788 2.97234 1.84834 TIMING: 2455000 CPU: 6405.25, 0.00266144/step Wall: 6405.25, 0.00266144/step, 5.57794 hours remaining, 205.996094 MB of memory in use. ENERGY: 2455000 648.6646 1903.2757 1839.2441 108.7076 -212866.5298 18147.2687 0.0000 0.0000 34801.3471 -155418.0220 301.2779 -190219.3691 -155324.1464 300.3339 -23.2502 4.5273 562010.9191 6.7185 6.6637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2455000 WRITING VELOCITIES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2456000 -95.8125 -18.7762 244.896 -18.7758 278.384 -163.584 244.895 -163.583 17.3774 GPRESSURE: 2456000 -92.3523 -7.29399 218.903 -131.609 308.741 -211.571 184.703 -188.19 80.5056 PRESSAVG: 2456000 6.70084 -17.3509 -11.0472 -17.3509 19.207 17.5557 -11.0472 17.5556 -22.5063 GPRESSAVG: 2456000 6.52832 -17.0488 -11.3155 -17.7039 19.1155 18.2264 -11.241 17.4871 -21.9262 TIMING: 2456000 CPU: 6407.82, 0.00257345/step Wall: 6407.82, 0.00257345/step, 5.3928 hours remaining, 205.996094 MB of memory in use. ENERGY: 2456000 683.6219 1914.1521 1830.3490 119.8060 -213003.9905 18281.4837 0.0000 0.0000 34649.0155 -155525.5624 299.9592 -190174.5779 -155431.9748 300.3741 66.6496 98.9647 559740.8057 1.1339 1.2392 LDB: ============= START OF LOAD BALANCING ============== 6411.85 LDB: ============== END OF LOAD BALANCING =============== 6411.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6411.85 LDB: ============= START OF LOAD BALANCING ============== 6412.1 LDB: Largest compute 5785 load 0.022852 is 19.1% of average load 0.119538 LDB: Average compute 0.001358 is 1.1% of average load 0.119538 LDB: TIME 6412.11 LOAD: AVG 0.119538 MAX 0.169362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.41 MB LDB: TIME 6412.11 LOAD: AVG 0.119538 MAX 0.169362 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.488 MB LDB: TIME 6412.11 LOAD: AVG 0.119538 MAX 0.169362 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6412.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6412.11 PRESSURE: 2457000 -134.866 149.43 25.2094 149.431 -21.4272 27.5549 25.2092 27.5552 -59.109 GPRESSURE: 2457000 -91.5299 182.79 95.1646 101.731 25.4753 18.7192 32.9017 -21.5748 -37.1612 PRESSAVG: 2457000 -2.72535 8.33908 14.3451 8.33909 24.1612 -10.9188 14.3452 -10.9189 -29.4797 GPRESSAVG: 2457000 -2.47037 7.99843 14.4353 8.61895 24.4465 -10.9334 14.2949 -10.7327 -29.9965 TIMING: 2457000 CPU: 6410.41, 0.00258508/step Wall: 6410.41, 0.00258508/step, 5.41646 hours remaining, 205.101562 MB of memory in use. ENERGY: 2457000 629.5219 1861.2606 1830.1593 102.8132 -212706.7885 17966.9359 0.0000 0.0000 34792.6885 -155523.4091 301.2030 -190316.0976 -155416.5053 299.8654 -71.8006 -34.4053 561487.1972 -2.6813 -2.6734 PRESSURE: 2458000 -120.822 -62.8492 60.9536 -62.8494 114.674 202.948 60.9541 202.948 132.027 GPRESSURE: 2458000 -47.6008 -85.4916 61.1676 -116.964 100.527 235.9 45.9033 189.421 170.772 PRESSAVG: 2458000 0.58255 23.7497 -29.3501 23.7497 -6.73017 -2.68488 -29.3501 -2.68487 10.5911 GPRESSAVG: 2458000 0.492566 24.0297 -29.2833 23.7894 -6.76705 -2.58291 -29.6912 -2.68071 10.7364 TIMING: 2458000 CPU: 6412.97, 0.00255999/step Wall: 6412.97, 0.00255999/step, 5.36319 hours remaining, 205.304688 MB of memory in use. ENERGY: 2458000 668.4925 1946.7670 1820.0393 99.3585 -212682.0067 18110.2051 0.0000 0.0000 34784.8137 -155252.3307 301.1348 -190037.1443 -155146.8651 300.4496 41.9595 74.5661 561957.0683 1.4812 1.4873 PRESSURE: 2459000 -58.5905 -52.9007 -159.247 -52.9001 69.4697 -55.0572 -159.246 -55.0584 -220.314 GPRESSURE: 2459000 1.99806 -48.6082 -199.186 -17.4487 71.0642 -86.9449 -127.809 13.0948 -191.69 PRESSAVG: 2459000 11.4992 -16.3925 -22.3221 -16.3925 9.40623 -1.08996 -22.3221 -1.09 4.77714 GPRESSAVG: 2459000 11.5495 -16.1181 -22.7984 -16.4199 9.38012 -1.5003 -21.9132 -1.38718 4.60859 TIMING: 2459000 CPU: 6415.54, 0.00256656/step Wall: 6415.54, 0.00256656/step, 5.37622 hours remaining, 205.304688 MB of memory in use. ENERGY: 2459000 651.0730 1875.1204 1847.7355 108.4620 -212319.3826 18012.9569 0.0000 0.0000 34911.6296 -154912.4052 302.2327 -189824.0348 -154811.5111 301.1882 -69.8115 -39.5427 562898.5593 8.5609 8.5127 PRESSURE: 2460000 180.294 57.8412 109.575 57.8414 243.727 -72.6943 109.576 -72.6946 189.195 GPRESSURE: 2460000 182.876 82.3386 153.202 39.399 329.449 -99.6311 72.733 -72.616 199.486 PRESSAVG: 2460000 -8.99718 -0.799331 -21.8299 -0.799314 -16.0021 -12.4671 -21.8299 -12.467 5.20402 GPRESSAVG: 2460000 -9.08357 -1.137 -21.5098 -0.709852 -15.8453 -12.7929 -21.9899 -12.0271 5.12864 TIMING: 2460000 CPU: 6418.1, 0.00256644/step Wall: 6418.1, 0.00256644/step, 5.37527 hours remaining, 205.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460000 650.5481 1872.7667 1842.5634 107.2726 -212500.8781 18334.1543 0.0000 0.0000 34779.1662 -154914.4069 301.0859 -189693.5730 -154821.5382 301.4696 204.4054 237.2704 561533.9504 -6.5984 -6.6001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2460000 WRITING COORDINATES TO RESTART FILE AT STEP 2460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6422.16 LDB: ============== END OF LOAD BALANCING =============== 6422.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6422.16 LDB: ============= START OF LOAD BALANCING ============== 6422.42 LDB: Largest compute 5786 load 0.021779 is 18.2% of average load 0.119563 LDB: Average compute 0.001359 is 1.1% of average load 0.119563 LDB: TIME 6422.42 LOAD: AVG 0.119563 MAX 0.170798 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.359 MB LDB: TIME 6422.42 LOAD: AVG 0.119563 MAX 0.170798 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.383 MB LDB: TIME 6422.42 LOAD: AVG 0.119563 MAX 0.170798 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6422.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6422.43 PRESSURE: 2461000 -69.1148 16.4362 71.8821 16.4384 -120.226 -25.1055 71.8823 -25.1047 -125.496 GPRESSURE: 2461000 -95.0197 5.88106 99.1774 34.9491 -1.31974 -51.2196 83.0087 -53.5612 -115.094 PRESSAVG: 2461000 -0.497198 -8.37507 26.6804 -8.37505 15.7337 4.32477 26.6803 4.32478 -7.10789 GPRESSAVG: 2461000 -0.477861 -8.12842 26.3045 -8.50332 15.7676 4.3934 26.7008 4.12129 -7.04844 TIMING: 2461000 CPU: 6420.71, 0.00261009/step Wall: 6420.71, 0.00261009/step, 5.46596 hours remaining, 205.226562 MB of memory in use. ENERGY: 2461000 622.0390 1893.3240 1852.3334 113.9515 -212527.4757 17893.8638 0.0000 0.0000 34745.7155 -155406.2485 300.7963 -190151.9640 -155307.7226 300.7427 -104.9454 -70.4777 563548.7666 2.7095 2.7471 PRESSURE: 2462000 -1.23539 161.368 -18.5997 161.369 -211.165 153.739 -18.6005 153.737 126.624 GPRESSURE: 2462000 -1.54124 209.819 -42.023 138.78 -175.62 162.163 32.4826 137.62 194.891 PRESSAVG: 2462000 9.94529 -9.75827 17.9748 -9.75827 -7.22995 4.06005 17.9748 4.06008 -15.0195 GPRESSAVG: 2462000 10.1317 -10.4423 18.1184 -9.20783 -7.76185 4.39711 17.8553 3.91259 -14.937 TIMING: 2462000 CPU: 6423.27, 0.00255635/step Wall: 6423.27, 0.00255635/step, 5.35271 hours remaining, 205.226562 MB of memory in use. ENERGY: 2462000 619.4647 1885.5414 1818.7973 106.6793 -212429.0355 18018.7421 0.0000 0.0000 34626.9361 -155352.8745 299.7680 -189979.8106 -155257.7874 300.3182 -28.5921 5.9098 563417.5921 -4.1014 -4.1891 PRESSURE: 2463000 204.521 56.4069 -1.37579 56.4078 173.191 -56.3378 -1.37584 -56.3365 140.288 GPRESSURE: 2463000 223.765 -47.7923 42.674 34.3229 242.644 -53.7107 76.7631 -29.8186 169.364 PRESSAVG: 2463000 20.1806 -19.3953 8.56483 -19.3953 8.32926 -21.9723 8.5648 -21.9723 -39.4272 GPRESSAVG: 2463000 20.1375 -19.1387 8.57582 -19.8288 8.55945 -22.6867 8.42334 -21.6138 -39.6574 TIMING: 2463000 CPU: 6425.83, 0.00256201/step Wall: 6425.83, 0.00256201/step, 5.36385 hours remaining, 205.226562 MB of memory in use. ENERGY: 2463000 635.1733 1874.7728 1821.5398 103.5236 -212685.7409 18416.3924 0.0000 0.0000 34516.3478 -155317.9913 298.8107 -189834.3390 -155224.1407 300.0939 172.6666 211.9243 563525.9324 -3.6391 -3.6535 PRESSURE: 2464000 3.7027 -64.2646 112.819 -64.2645 34.1833 143.931 112.819 143.931 133.17 GPRESSURE: 2464000 76.25 -7.22942 92.0557 -63.0456 75.5538 163.653 201.281 104.548 105.607 PRESSAVG: 2464000 4.24669 -14.6233 31.0089 -14.6233 -6.44903 14.1107 31.0088 14.1107 6.45698 GPRESSAVG: 2464000 4.30278 -14.6468 31.2279 -14.4328 -6.26587 14.5446 30.9729 13.4739 6.48985 TIMING: 2464000 CPU: 6428.4, 0.00257002/step Wall: 6428.4, 0.00257002/step, 5.37991 hours remaining, 205.226562 MB of memory in use. ENERGY: 2464000 623.9843 1917.0332 1824.9611 96.0709 -213126.9732 18177.2871 0.0000 0.0000 34662.9688 -155824.6679 300.0800 -190487.6367 -155732.8511 299.8806 57.0188 85.8035 561741.9924 1.4182 1.5089 LDB: ============= START OF LOAD BALANCING ============== 6432.42 LDB: ============== END OF LOAD BALANCING =============== 6432.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6432.42 LDB: ============= START OF LOAD BALANCING ============== 6432.68 LDB: Largest compute 5785 load 0.025061 is 21.0% of average load 0.119523 LDB: Average compute 0.001360 is 1.1% of average load 0.119523 LDB: TIME 6432.68 LOAD: AVG 0.119523 MAX 0.17225 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.535 MB LDB: TIME 6432.68 LOAD: AVG 0.119523 MAX 0.17225 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.535 MB LDB: TIME 6432.68 LOAD: AVG 0.119523 MAX 0.17225 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6432.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6432.69 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2465000 WRITING COORDINATES TO RESTART FILE AT STEP 2465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2465000 302.395 -49.3109 11.8866 -49.3093 -80.1294 -107.781 11.8861 -107.779 91.9164 GPRESSURE: 2465000 327.158 -52.5838 -5.46416 -43.3885 -4.62189 -19.1801 -22.668 -174.63 90.4586 PRESSAVG: 2465000 18.1572 9.05357 -48.2554 9.05358 -21.014 -26.3205 -48.2555 -26.3205 0.879752 GPRESSAVG: 2465000 18.4285 9.68099 -48.5062 9.05571 -21.277 -25.8565 -48.1963 -26.3221 0.939669 TIMING: 2465000 CPU: 6431, 0.00259634/step Wall: 6431, 0.00259634/step, 5.43428 hours remaining, 206.019531 MB of memory in use. ENERGY: 2465000 641.7897 1846.2015 1851.6656 114.9192 -212997.2154 18368.0445 0.0000 0.0000 34552.9310 -155621.6638 299.1274 -190174.5948 -155525.4586 299.4461 104.7274 137.6649 561899.1075 -0.6590 -0.6363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2465000 PRESSURE: 2466000 13.6694 -20.6527 -12.8212 -20.652 3.13083 98.8452 -12.8205 98.8439 154.635 GPRESSURE: 2466000 81.1191 -47.3012 8.37252 -55.7559 53.3368 107.021 -1.04801 154.232 141.872 PRESSAVG: 2466000 -22.5637 5.67038 19.8665 5.67036 7.62459 15.2155 19.8665 15.2155 19.1756 GPRESSAVG: 2466000 -22.5793 5.18315 19.7874 5.90797 7.52165 14.6795 20.053 15.4064 19.4576 TIMING: 2466000 CPU: 6433.56, 0.00256206/step Wall: 6433.56, 0.00256206/step, 5.36182 hours remaining, 206.222656 MB of memory in use. ENERGY: 2466000 642.3367 1929.7700 1825.8825 121.0313 -213135.8704 18232.8693 0.0000 0.0000 34560.4737 -155823.5070 299.1927 -190383.9807 -155727.2186 299.3038 57.1450 92.1091 560349.3541 1.4122 1.4667 PRESSURE: 2467000 -152.444 63.7514 -113.814 63.7513 -15.9372 -85.8088 -113.814 -85.8101 -20.6649 GPRESSURE: 2467000 -146.179 18.5442 -58.466 107.087 22.0096 -59.8893 -112.253 -75.2134 46.529 PRESSAVG: 2467000 11.4498 -44.7463 5.3684 -44.7463 12.7723 3.42187 5.3684 3.42183 -0.333688 GPRESSAVG: 2467000 11.8166 -44.6002 5.58813 -45.2384 12.4242 3.29893 5.37005 3.57206 -0.378293 TIMING: 2467000 CPU: 6436.12, 0.00256452/step Wall: 6436.12, 0.00256452/step, 5.36626 hours remaining, 206.222656 MB of memory in use. ENERGY: 2467000 626.0412 1901.6772 1819.5194 107.4858 -212480.1585 17954.0903 0.0000 0.0000 34604.8918 -155466.4527 299.5772 -190071.3445 -155367.1490 299.3759 -63.0154 -25.8801 563925.6885 7.9628 7.9542 PRESSURE: 2468000 -130.052 31.8683 -49.6786 31.8694 -257.423 30.4306 -49.6787 30.4319 -247.834 GPRESSURE: 2468000 -71.0657 38.0369 -97.8929 35.5507 -252.15 18.3636 -11.5051 42.5155 -219.632 PRESSAVG: 2468000 9.77872 -29.5256 -0.835053 -29.5256 -10.814 -11.7991 -0.835102 -11.7991 -0.633999 GPRESSAVG: 2468000 9.48652 -29.5509 -0.762463 -29.133 -10.6235 -11.4483 -1.15637 -11.7463 -0.557902 TIMING: 2468000 CPU: 6438.68, 0.00256065/step Wall: 6438.68, 0.00256065/step, 5.35745 hours remaining, 206.222656 MB of memory in use. ENERGY: 2468000 662.0625 1951.4649 1812.1523 112.1995 -212601.7953 17997.7723 0.0000 0.0000 34467.8434 -155598.3003 298.3908 -190066.1437 -155513.5358 299.7176 -211.7697 -180.9494 562265.2091 -0.5564 -0.5650 LDB: ============= START OF LOAD BALANCING ============== 6442.7 LDB: ============== END OF LOAD BALANCING =============== 6442.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6442.7 LDB: ============= START OF LOAD BALANCING ============== 6442.96 LDB: Largest compute 5785 load 0.023089 is 19.3% of average load 0.119616 LDB: Average compute 0.001357 is 1.1% of average load 0.119616 LDB: TIME 6442.96 LOAD: AVG 0.119616 MAX 0.16939 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.129 MB LDB: TIME 6442.96 LOAD: AVG 0.119616 MAX 0.16939 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.133 MB LDB: TIME 6442.96 LOAD: AVG 0.119616 MAX 0.16939 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.133 MB LDB: ============== END OF LOAD BALANCING =============== 6442.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6442.97 PRESSURE: 2469000 -168.879 -126.339 32.3103 -126.34 -306.556 18.7145 32.3083 18.7138 -58.7137 GPRESSURE: 2469000 -130.212 -41.945 41.5162 -188.939 -259.72 58.2249 40.9796 -46.4204 -34.7788 PRESSAVG: 2469000 -14.3398 -17.3634 32.0635 -17.3634 10.2039 6.73528 32.0635 6.73529 25.6626 GPRESSAVG: 2469000 -14.0686 -17.5546 31.6317 -17.5593 10.4232 7.16501 32.1361 6.71077 25.2272 TIMING: 2469000 CPU: 6441.27, 0.00258126/step Wall: 6441.27, 0.00258126/step, 5.39986 hours remaining, 208.503906 MB of memory in use. ENERGY: 2469000 661.9125 1836.4055 1825.2361 104.4781 -212878.8851 18019.8672 0.0000 0.0000 34778.3498 -155652.6359 301.0788 -190430.9856 -155552.7843 299.5127 -178.0495 -141.5703 563021.2398 7.1756 7.1940 PRESSURE: 2470000 -0.492174 14.8858 -137.464 14.8857 -39.6438 15.4388 -137.464 15.4385 -58.3945 GPRESSURE: 2470000 86.0279 54.7537 -158.501 28.1143 -5.44651 -92.5398 -88.8384 21.8445 -77.8479 PRESSAVG: 2470000 -12.6038 21.611 1.4796 21.611 -13.3289 37.5289 1.47959 37.5289 19.597 GPRESSAVG: 2470000 -12.7116 21.9597 1.67121 21.4656 -13.4475 37.2645 1.65512 37.4432 19.8728 TIMING: 2470000 CPU: 6443.84, 0.00257126/step Wall: 6443.84, 0.00257126/step, 5.37822 hours remaining, 208.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470000 621.0807 1838.2357 1821.2013 107.8852 -213147.2362 18311.2397 0.0000 0.0000 34516.7168 -155930.8768 298.8139 -190447.5936 -155832.1439 299.1683 -32.8435 0.9111 562087.1622 -2.1119 -2.0954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2470000 WRITING COORDINATES TO RESTART FILE AT STEP 2470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2471000 -171.919 78.2106 -20.4038 78.2109 -4.1531 -87.6287 -20.404 -87.6294 -17.0875 GPRESSURE: 2471000 -102.755 139.132 25.9266 8.93914 -9.72999 -149.855 -46.7782 -22.8386 9.0081 PRESSAVG: 2471000 17.8183 -22.43 -3.37826 -22.4301 -4.29811 -14.7817 -3.37831 -14.7817 -12.11 GPRESSAVG: 2471000 17.9534 -22.6856 -3.41262 -22.1774 -4.22862 -14.9934 -3.64167 -14.5226 -12.0744 TIMING: 2471000 CPU: 6446.53, 0.00269301/step Wall: 6446.53, 0.00269301/step, 5.63213 hours remaining, 208.718750 MB of memory in use. ENERGY: 2471000 653.6458 1920.5154 1816.4930 110.6184 -212612.5058 18008.8443 0.0000 0.0000 34468.9704 -155633.4184 298.4005 -190102.3889 -155531.7142 299.1359 -64.3864 -34.4922 562547.1844 0.4701 0.5501 PRESSURE: 2472000 189.808 -55.7702 -28.5507 -55.7699 194.427 -53.7057 -28.5505 -53.7053 69.1899 GPRESSURE: 2472000 211.815 -9.86363 21.5298 -69.7551 203.101 -109.863 -13.5328 -78.1551 118.534 PRESSAVG: 2472000 -17.1174 -6.59568 34.5258 -6.59571 -0.926968 12.2447 34.5258 12.2447 3.10686 GPRESSAVG: 2472000 -17.3668 -6.64686 34.8519 -6.57738 -0.826198 12.6265 34.5649 12.077 3.25719 TIMING: 2472000 CPU: 6449.1, 0.00256651/step Wall: 6449.1, 0.00256651/step, 5.36687 hours remaining, 208.718750 MB of memory in use. ENERGY: 2472000 609.6439 1966.0258 1848.7488 111.9241 -213026.0363 18325.6866 0.0000 0.0000 34675.9629 -155488.0442 300.1925 -190164.0071 -155393.0984 299.7827 151.1416 177.8168 561632.5704 -4.9792 -4.9786 LDB: ============= START OF LOAD BALANCING ============== 6453.11 LDB: ============== END OF LOAD BALANCING =============== 6453.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6453.12 LDB: ============= START OF LOAD BALANCING ============== 6453.37 LDB: Largest compute 5785 load 0.022520 is 18.8% of average load 0.119532 LDB: Average compute 0.001358 is 1.1% of average load 0.119532 LDB: TIME 6453.38 LOAD: AVG 0.119532 MAX 0.168046 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.914 MB LDB: TIME 6453.38 LOAD: AVG 0.119532 MAX 0.168046 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: TIME 6453.38 LOAD: AVG 0.119532 MAX 0.168046 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: ============== END OF LOAD BALANCING =============== 6453.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6453.38 PRESSURE: 2473000 28.6506 -23.3151 26.5079 -23.3146 1.30861 -27.3077 26.5082 -27.3081 -23.8224 GPRESSURE: 2473000 75.6573 -40.8731 40.3971 -24.7591 -4.07891 5.61155 30.3813 12.1848 21.1417 PRESSAVG: 2473000 37.575 18.2896 19.6753 18.2896 -24.0601 -2.56976 19.6753 -2.56977 -0.0128807 GPRESSAVG: 2473000 38.1305 18.4139 19.4173 17.9457 -24.4423 -2.6566 19.8903 -2.49733 -0.148235 TIMING: 2473000 CPU: 6451.67, 0.00257179/step Wall: 6451.67, 0.00257179/step, 5.37718 hours remaining, 206.101562 MB of memory in use. ENERGY: 2473000 640.7530 1884.3744 1822.5973 111.5817 -212793.6560 18121.1590 0.0000 0.0000 34581.2131 -155631.9774 299.3722 -190213.1906 -155535.9066 299.8202 2.0456 30.9067 561110.8371 4.5007 4.5133 PRESSURE: 2474000 -153.297 -79.9841 103.878 -79.9822 -144.791 45.5827 103.878 45.5813 -234.363 GPRESSURE: 2474000 -178.267 -138.039 12.5034 -127.213 -72.4895 58.5174 163.405 -12.978 -186.274 PRESSAVG: 2474000 44.1315 -1.7835 14.4751 -1.78354 -14.6842 3.89919 14.4751 3.89921 -21.873 GPRESSAVG: 2474000 44.0995 -1.54424 14.5801 -1.77834 -14.2508 4.06768 14.3109 3.76974 -22.1965 TIMING: 2474000 CPU: 6454.23, 0.00256166/step Wall: 6454.23, 0.00256166/step, 5.3553 hours remaining, 206.304688 MB of memory in use. ENERGY: 2474000 672.0422 1976.9843 1850.5297 109.5532 -213172.9895 18013.6731 0.0000 0.0000 34550.9366 -155999.2703 299.1101 -190550.2069 -155908.3994 298.9916 -177.4836 -145.6768 560866.6952 2.5248 2.5508 PRESSURE: 2475000 34.5613 90.7129 40.7967 90.7147 64.7866 48.7557 40.7961 48.754 260.59 GPRESSURE: 2475000 93.6009 23.1603 57.8412 104.625 125.046 129.603 22.08 3.7737 248.625 PRESSAVG: 2475000 -5.57948 -7.77316 32.3477 -7.77321 12.6305 17.1885 32.3477 17.1885 -11.9652 GPRESSAVG: 2475000 -5.51789 -7.87827 32.1695 -7.96011 12.8664 17.1492 32.569 16.9725 -12.0697 TIMING: 2475000 CPU: 6456.8, 0.0025709/step Wall: 6456.8, 0.0025709/step, 5.37389 hours remaining, 206.304688 MB of memory in use. ENERGY: 2475000 658.4039 1867.1794 1828.5953 110.1593 -213235.1671 18308.1557 0.0000 0.0000 34437.0738 -156025.5996 298.1244 -190462.6734 -155939.5608 298.2495 119.9792 155.7573 558973.0337 -1.6381 -1.5737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2475000 WRITING COORDINATES TO RESTART FILE AT STEP 2475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2476000 -262.482 -48.9961 29.5495 -48.9961 -22.2832 40.7302 29.5486 40.7293 -79.2359 GPRESSURE: 2476000 -164.511 -53.8768 43.1477 12.1782 -15.9497 -3.54735 1.09333 60.206 -87.0873 PRESSAVG: 2476000 -52.6652 8.02481 -9.93662 8.02482 9.56279 6.58864 -9.9366 6.58868 44.0063 GPRESSAVG: 2476000 -52.8475 7.39435 -9.49896 8.36566 9.22042 6.83091 -10.2947 6.34347 44.3809 TIMING: 2476000 CPU: 6459.4, 0.00259955/step Wall: 6459.4, 0.00259955/step, 5.43305 hours remaining, 206.304688 MB of memory in use. ENERGY: 2476000 675.4150 1855.5112 1845.9704 100.9818 -212445.7536 17817.5892 0.0000 0.0000 34390.9490 -155759.3371 297.7251 -190150.2861 -155663.3924 298.8162 -121.3338 -89.1828 560751.4755 0.3013 0.2513 LDB: ============= START OF LOAD BALANCING ============== 6463.42 LDB: ============== END OF LOAD BALANCING =============== 6463.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6463.42 LDB: ============= START OF LOAD BALANCING ============== 6463.68 LDB: Largest compute 5785 load 0.022258 is 18.6% of average load 0.119534 LDB: Average compute 0.001357 is 1.1% of average load 0.119534 LDB: TIME 6463.68 LOAD: AVG 0.119534 MAX 0.17058 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.16 MB LDB: TIME 6463.68 LOAD: AVG 0.119534 MAX 0.17058 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.164 MB LDB: TIME 6463.68 LOAD: AVG 0.119534 MAX 0.17058 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6463.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6463.69 PRESSURE: 2477000 -152.019 -21.5126 19.9455 -21.5133 -222.534 109.145 19.9452 109.147 -34.9351 GPRESSURE: 2477000 -167.656 -47.791 94.8494 -16.8481 -181.476 110.877 56.8204 38.0322 45.1791 PRESSAVG: 2477000 -8.34122 1.67062 6.97265 1.67063 27.9181 31.4845 6.97268 31.4845 -16.1891 GPRESSAVG: 2477000 -8.13657 1.58407 6.92005 1.64629 28.0315 31.2439 6.98473 31.5261 -16.3154 TIMING: 2477000 CPU: 6461.98, 0.00257525/step Wall: 6461.98, 0.00257525/step, 5.38155 hours remaining, 205.941406 MB of memory in use. ENERGY: 2477000 696.8211 1900.9371 1841.7448 104.9663 -212699.7652 17947.8269 0.0000 0.0000 34476.4439 -155731.0250 298.4652 -190207.4689 -155640.6479 299.3763 -136.4961 -101.3176 561663.9132 1.1293 1.1932 PRESSURE: 2478000 -140.175 154.962 66.8741 154.961 -131.65 14.1057 66.8739 14.107 -97.8214 GPRESSURE: 2478000 -122.223 114.933 56.8654 139.488 -63.9542 -92.8951 -39.1022 33.9426 -76.7947 PRESSAVG: 2478000 -16.7984 20.8779 -11.6087 20.8779 21.212 15.9824 -11.6087 15.9824 3.12401 GPRESSAVG: 2478000 -16.9614 21.565 -12.0139 20.8229 21.2915 15.9073 -11.3419 16.1083 3.18849 TIMING: 2478000 CPU: 6464.54, 0.00256117/step Wall: 6464.54, 0.00256117/step, 5.35143 hours remaining, 205.941406 MB of memory in use. ENERGY: 2478000 623.5537 1881.4286 1840.4619 106.3177 -212998.9338 18077.4387 0.0000 0.0000 34712.4649 -155757.2683 300.5085 -190469.7332 -155658.7643 299.0681 -123.2157 -87.6574 561850.0496 2.5126 2.5062 PRESSURE: 2479000 8.62969 -17.6804 -14.9232 -17.6805 380.925 -5.07037 -14.9237 -5.07155 102.307 GPRESSURE: 2479000 67.4322 -13.5563 -27.557 -29.933 409.844 -15.5913 -95.9072 -98.4326 124.163 PRESSAVG: 2479000 2.25946 18.53 -1.5584 18.53 24.297 13.3775 -1.5584 13.3775 -26.2037 GPRESSAVG: 2479000 2.03761 17.6268 -1.77114 18.7517 24.3982 14.0442 -1.41254 12.9378 -26.0709 TIMING: 2479000 CPU: 6467.09, 0.00255677/step Wall: 6467.09, 0.00255677/step, 5.34151 hours remaining, 205.941406 MB of memory in use. ENERGY: 2479000 591.7120 1885.5649 1822.5145 93.9346 -212769.9952 18307.9013 0.0000 0.0000 34330.2666 -155738.1013 297.1998 -190068.3679 -155644.5523 299.1512 163.9538 200.4797 562744.3818 0.1176 0.1216 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2480000 WRITING COORDINATES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2480000 -26.5876 -67.4465 -3.34723 -67.4471 -119.455 -34.5948 -3.34647 -34.5966 -406.69 GPRESSURE: 2480000 33.4926 -47.5538 22.0292 -69.3143 -93.6009 23.2237 16.4456 -57.2434 -381.798 PRESSAVG: 2480000 8.18529 13.5308 -1.08373 13.5308 34.9551 -23.3248 -1.08376 -23.3248 -32.5856 GPRESSAVG: 2480000 8.4016 14.0483 -1.02939 13.8592 34.5506 -23.7593 -0.936159 -23.4645 -32.7321 TIMING: 2480000 CPU: 6469.67, 0.00257548/step Wall: 6469.67, 0.00257548/step, 5.37989 hours remaining, 206.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480000 633.7415 1915.5493 1842.5292 110.6469 -212854.4265 18099.8714 0.0000 0.0000 34759.4874 -155492.6009 300.9156 -190252.0883 -155404.6017 298.8748 -184.2441 -147.3022 563537.0304 3.5183 3.4067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2480000 LDB: ============= START OF LOAD BALANCING ============== 6473.69 LDB: ============== END OF LOAD BALANCING =============== 6473.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6473.69 LDB: ============= START OF LOAD BALANCING ============== 6473.95 LDB: Largest compute 5786 load 0.022343 is 18.7% of average load 0.119556 LDB: Average compute 0.001356 is 1.1% of average load 0.119556 LDB: TIME 6473.95 LOAD: AVG 0.119556 MAX 0.173708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 6473.95 LOAD: AVG 0.119556 MAX 0.173708 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.988 MB LDB: TIME 6473.95 LOAD: AVG 0.119556 MAX 0.173708 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.988 MB LDB: ============== END OF LOAD BALANCING =============== 6473.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6473.96 PRESSURE: 2481000 64.0152 19.3643 -44.5101 19.3643 -63.2039 -81.1634 -44.5099 -81.1638 -85.6831 GPRESSURE: 2481000 75.8247 4.50402 3.66808 17.9335 27.902 -75.6546 -54.9763 7.61264 -82.9539 PRESSAVG: 2481000 9.86661 -22.0584 -4.68703 -22.0584 27.3593 -18.7056 -4.68701 -18.7056 -44.7966 GPRESSAVG: 2481000 9.81532 -21.9959 -4.56351 -22.1828 27.5672 -19.0556 -4.4895 -18.5389 -44.7029 TIMING: 2481000 CPU: 6472.25, 0.00257874/step Wall: 6472.25, 0.00257874/step, 5.38599 hours remaining, 205.738281 MB of memory in use. ENERGY: 2481000 673.9767 1902.7699 1820.6446 101.4648 -212942.6004 18119.4162 0.0000 0.0000 34428.8592 -155895.4692 298.0533 -190324.3283 -155801.7449 299.2795 -28.2906 6.9243 562100.6160 -2.5236 -2.4401 PRESSURE: 2482000 -77.5536 132.561 -48.9728 132.559 -99.3756 -165.641 -48.973 -165.641 -298.415 GPRESSURE: 2482000 -12.7888 178.901 -33.8581 55.5112 -104.96 -73.5002 -67.2532 -234.373 -248.378 PRESSAVG: 2482000 -51.4634 -10.2347 39.5312 -10.2347 54.5729 13.7411 39.5311 13.7412 2.2817 GPRESSAVG: 2482000 -51.6466 -9.94146 39.5261 -10.2583 54.6112 14.5395 39.0842 13.5145 2.35576 TIMING: 2482000 CPU: 6474.8, 0.00255646/step Wall: 6474.8, 0.00255646/step, 5.33874 hours remaining, 205.941406 MB of memory in use. ENERGY: 2482000 652.7883 1860.9911 1836.1152 108.3266 -212914.8692 17978.7665 0.0000 0.0000 34644.6925 -155833.1891 299.9218 -190477.8816 -155737.0407 299.1925 -158.4482 -122.0421 563306.0621 1.7971 1.7735 PRESSURE: 2483000 -177.058 152.132 -112.57 152.133 -107.975 14.2652 -112.57 14.2657 -107.558 GPRESSURE: 2483000 -164.348 71.3524 -110.419 237.327 -97.7992 12.385 -96.375 9.60233 -37.3634 PRESSAVG: 2483000 -0.778496 2.06285 -24.6495 2.06283 3.70408 23.5553 -24.6495 23.5553 11.3364 GPRESSAVG: 2483000 -0.383566 1.42936 -24.4903 2.40782 3.55306 23.0308 -24.8985 24.2584 11.0919 TIMING: 2483000 CPU: 6477.37, 0.00256263/step Wall: 6477.37, 0.00256263/step, 5.35091 hours remaining, 205.941406 MB of memory in use. ENERGY: 2483000 640.9698 1841.3962 1836.7711 114.8195 -212696.3492 17996.9440 0.0000 0.0000 34559.8431 -155705.6054 299.1872 -190265.4484 -155620.6611 299.1871 -130.8637 -99.8370 564333.9050 4.7540 4.7538 PRESSURE: 2484000 -21.0964 27.9628 48.4485 27.9646 -234.489 66.9159 48.4488 66.9146 354.794 GPRESSURE: 2484000 68.7002 106.5 57.6363 8.47988 -148.508 148.259 51.5443 72.9853 274.096 PRESSAVG: 2484000 19.6548 21.3969 -1.00315 21.3969 -37.1982 0.831238 -1.00313 0.83124 -1.7781 GPRESSAVG: 2484000 19.4957 21.9207 -1.0715 20.7829 -37.072 0.517159 -0.644671 0.391513 -2.01296 TIMING: 2484000 CPU: 6479.93, 0.00256813/step Wall: 6479.93, 0.00256813/step, 5.36169 hours remaining, 205.941406 MB of memory in use. ENERGY: 2484000 596.1984 1882.5711 1847.5551 102.7021 -212927.8588 18089.2836 0.0000 0.0000 34727.3780 -155682.1704 300.6376 -190409.5485 -155589.9287 299.2707 33.0695 64.7628 561517.4618 -6.4405 -6.5298 LDB: ============= START OF LOAD BALANCING ============== 6483.95 LDB: ============== END OF LOAD BALANCING =============== 6483.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6483.96 LDB: ============= START OF LOAD BALANCING ============== 6484.21 LDB: Largest compute 5785 load 0.022621 is 18.9% of average load 0.119594 LDB: Average compute 0.001362 is 1.1% of average load 0.119594 LDB: TIME 6484.21 LOAD: AVG 0.119594 MAX 0.167531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 6484.22 LOAD: AVG 0.119594 MAX 0.167531 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 6484.22 LOAD: AVG 0.119594 MAX 0.167531 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6484.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6484.22 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2485000 WRITING COORDINATES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2485000 -109.175 126.274 82.5725 126.274 23.0749 -108.22 82.5723 -108.222 -109.448 GPRESSURE: 2485000 -76.8268 128.564 56.355 126.233 64.8527 -139.303 219.371 -38.0359 -75.6995 PRESSAVG: 2485000 7.00821 -4.45244 30.2618 -4.45245 -30.3666 28.8154 30.2619 28.8154 22.7215 GPRESSAVG: 2485000 7.00565 -3.99962 30.223 -4.73483 -30.4645 29.1044 30.2511 29.0678 22.8685 TIMING: 2485000 CPU: 6482.58, 0.00264899/step Wall: 6482.58, 0.00264899/step, 5.52977 hours remaining, 205.875000 MB of memory in use. ENERGY: 2485000 637.6780 1847.2028 1797.7910 96.5810 -212881.3780 18123.7228 0.0000 0.0000 34614.9655 -155763.4368 299.6644 -190378.4023 -155665.0293 299.4204 -65.1827 -29.2246 561751.7447 -0.2123 -0.1968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2485000 WRITING VELOCITIES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2486000 -253.781 98.893 -92.7827 98.8931 -173.805 -139.532 -92.782 -139.531 -219.519 GPRESSURE: 2486000 -267.742 58.3378 -57.6834 105.199 -93.8382 -120.951 -55.4749 -161.047 -196.767 PRESSAVG: 2486000 9.70537 11.8134 20.8482 11.8134 -7.70167 -28.9044 20.8482 -28.9044 10.6832 GPRESSAVG: 2486000 9.64005 11.2873 20.9263 12.5504 -7.75009 -29.1943 20.9338 -28.8485 10.7146 TIMING: 2486000 CPU: 6485.16, 0.00257657/step Wall: 6485.16, 0.00257657/step, 5.37788 hours remaining, 205.875000 MB of memory in use. ENERGY: 2486000 680.9357 1882.0828 1793.6668 104.8382 -212814.5546 18025.3248 0.0000 0.0000 34660.5121 -155667.1942 300.0587 -190327.7063 -155573.1632 298.8529 -215.7019 -186.1159 562634.8970 4.2290 4.2015 PRESSURE: 2487000 -191.614 22.4677 45.9993 22.4672 32.9888 -133.602 45.9988 -133.603 -3.00397 GPRESSURE: 2487000 -166.154 7.79074 66.9912 -3.39194 54.7875 -85.4913 110.629 -153.51 54.5925 PRESSAVG: 2487000 1.06949 1.21001 0.687041 1.21004 -4.72072 -38.3992 0.687037 -38.3993 -5.24917 GPRESSAVG: 2487000 1.08262 0.993067 0.341247 0.620795 -4.45993 -38.4412 0.485403 -38.2047 -5.45545 TIMING: 2487000 CPU: 6487.73, 0.00257025/step Wall: 6487.73, 0.00257025/step, 5.36398 hours remaining, 205.875000 MB of memory in use. ENERGY: 2487000 650.6517 1906.2250 1818.0496 107.5275 -212954.8630 18266.7697 0.0000 0.0000 34358.1036 -155847.5358 297.4407 -190205.6394 -155756.0246 299.9888 -53.8765 -18.9245 562561.9664 -2.9668 -2.9443 PRESSURE: 2488000 -124.553 64.4058 260.003 64.4051 -31.6848 154.91 260.004 154.909 -100.923 GPRESSURE: 2488000 2.81492 -15.2448 319.054 141.141 -17.6394 128.708 144.785 221.127 -135.549 PRESSAVG: 2488000 19.4192 -39.1558 23.5198 -39.1558 31.9915 -12.4356 23.5198 -12.4357 -42.7799 GPRESSAVG: 2488000 19.5844 -38.9482 23.4195 -39.0642 31.7426 -11.9316 23.3261 -12.8002 -42.5827 TIMING: 2488000 CPU: 6490.3, 0.00256659/step Wall: 6490.3, 0.00256659/step, 5.35562 hours remaining, 205.875000 MB of memory in use. ENERGY: 2488000 614.8699 1877.5626 1840.1967 101.8354 -212859.1164 17965.1614 0.0000 0.0000 34528.1020 -155931.3883 298.9124 -190459.4903 -155839.2824 299.0838 -85.7203 -50.1247 561539.2718 2.8769 2.9148 LDB: ============= START OF LOAD BALANCING ============== 6494.32 LDB: ============== END OF LOAD BALANCING =============== 6494.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6494.32 LDB: ============= START OF LOAD BALANCING ============== 6494.58 LDB: Largest compute 5786 load 0.022411 is 18.8% of average load 0.119522 LDB: Average compute 0.001364 is 1.1% of average load 0.119522 LDB: TIME 6494.58 LOAD: AVG 0.119522 MAX 0.169046 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.645 MB LDB: TIME 6494.58 LOAD: AVG 0.119522 MAX 0.169046 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.719 MB LDB: TIME 6494.58 LOAD: AVG 0.119522 MAX 0.169046 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.719 MB LDB: ============== END OF LOAD BALANCING =============== 6494.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 6494.59 Info: useSync: 0 useProxySync: 0 PRESSURE: 2489000 63.7556 -126.932 12.5477 -126.932 215.275 -82.8712 12.5486 -82.8703 282.509 GPRESSURE: 2489000 105.687 -125.981 -61.9753 -59.5547 231.778 -44.212 -53.9398 -21.1401 320.646 PRESSAVG: 2489000 29.2443 0.713331 37.6705 0.713376 -9.1737 24.9752 37.6704 24.9752 -15.366 GPRESSAVG: 2489000 29.2824 0.472716 37.9264 0.689131 -9.08923 25.0442 37.8492 24.6947 -15.4829 TIMING: 2489000 CPU: 6492.88, 0.0025844/step Wall: 6492.88, 0.0025844/step, 5.39207 hours remaining, 206.710938 MB of memory in use. ENERGY: 2489000 650.2500 1913.7969 1822.5819 114.2628 -213367.3722 18509.2852 0.0000 0.0000 34420.8055 -155936.3899 297.9836 -190357.1954 -155835.5180 298.5394 187.1800 219.3702 561728.9812 1.5682 1.5701 PRESSURE: 2490000 163.451 -54.1366 -47.8877 -54.1374 82.5244 11.2854 -47.8869 11.2852 -84.8282 GPRESSURE: 2490000 230.611 -27.9656 -75.8236 -133.104 121.868 -51.7687 0.976838 16.123 -89.317 PRESSAVG: 2490000 -22.9893 0.239882 -13.1502 0.239893 -5.65804 -7.51562 -13.1502 -7.51562 -1.9353 GPRESSAVG: 2490000 -22.9253 0.196536 -13.2966 0.36596 -5.46681 -7.51098 -13.3072 -7.40145 -1.84136 TIMING: 2490000 CPU: 6495.45, 0.00256903/step Wall: 6495.45, 0.00256903/step, 5.35928 hours remaining, 206.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490000 637.3155 1909.3738 1837.2110 96.7043 -213379.1510 18437.6948 0.0000 0.0000 34577.0092 -155883.8424 299.3358 -190460.8515 -155786.1848 298.9401 53.7159 87.7204 563490.7627 -10.1942 -10.0778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2490000 WRITING COORDINATES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2491000 120.658 14.2572 72.1954 14.2572 -89.0337 11.604 72.1956 11.6034 8.48533 GPRESSURE: 2491000 114.163 31.3061 82.7436 69.6558 -15.1489 16.9022 -29.7733 -31.0316 50.2422 PRESSAVG: 2491000 -1.41903 16.434 13.7956 16.434 -18.544 28.5546 13.7956 28.5546 -4.54671 GPRESSAVG: 2491000 -1.39342 16.5081 13.9381 16.2635 -18.4248 28.899 13.8466 28.2771 -4.65305 TIMING: 2491000 CPU: 6500.14, 0.00468577/step Wall: 6500.14, 0.00468577/step, 9.77374 hours remaining, 206.914062 MB of memory in use. ENERGY: 2491000 609.3001 1866.3017 1823.2072 108.1605 -213025.4164 18102.7037 0.0000 0.0000 34895.4998 -155620.2435 302.0930 -190515.7433 -155522.9729 298.6008 13.3697 49.7520 561275.0149 -8.1699 -8.1571 PRESSURE: 2492000 -238.648 73.8412 102.213 73.8396 53.0121 91.8086 102.213 91.8099 -83.3536 GPRESSURE: 2492000 -149.94 31.6306 108.513 130.435 -12.7268 133.949 45.1252 67.5634 -14.8796 PRESSAVG: 2492000 -10.9458 2.28643 -1.53845 2.28644 10.5403 -3.34825 -1.53848 -3.34826 -12.6596 GPRESSAVG: 2492000 -11.2674 2.38769 -1.57877 2.38645 10.4455 -3.69055 -1.71022 -2.99028 -12.1252 TIMING: 2492000 CPU: 6502.7, 0.00256824/step Wall: 6502.7, 0.00256824/step, 5.3562 hours remaining, 206.914062 MB of memory in use. ENERGY: 2492000 627.6486 1838.7477 1843.8705 116.8728 -212579.1011 18089.5960 0.0000 0.0000 34525.4375 -155536.9279 298.8894 -190062.3655 -155433.5056 300.3423 -89.6630 -59.1820 563742.8048 -4.3550 -4.3157 LDB: ============= START OF LOAD BALANCING ============== 6506.72 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6506.72 LDB: =============== DONE WITH MIGRATION ================ 6506.72 LDB: ============= START OF LOAD BALANCING ============== 6506.98 LDB: Largest compute 5786 load 0.023479 is 19.7% of average load 0.119478 LDB: Average compute 0.001364 is 1.1% of average load 0.119478 LDB: TIME 6506.99 LOAD: AVG 0.119478 MAX 0.168346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 6506.99 LOAD: AVG 0.119478 MAX 0.168346 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: TIME 6506.99 LOAD: AVG 0.119478 MAX 0.168346 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6506.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6506.99 PRESSURE: 2493000 -100.784 -116.674 -16.1406 -116.675 -13.4569 36.3493 -16.1417 36.3498 -106.183 GPRESSURE: 2493000 -111.006 -109.773 -3.87845 -98.8059 28.2229 -3.22376 -101.241 32.7548 -30.5386 PRESSAVG: 2493000 -12.44 3.73593 -5.08114 3.7359 22.8099 4.95397 -5.08113 4.95401 -10.2622 GPRESSAVG: 2493000 -12.3438 3.14728 -5.47455 3.88749 22.9994 4.99075 -5.01295 4.81224 -10.351 TIMING: 2493000 CPU: 6505.28, 0.00257575/step Wall: 6505.28, 0.00257575/step, 5.37115 hours remaining, 204.519531 MB of memory in use. ENERGY: 2493000 620.1683 1859.7630 1844.9190 112.4199 -212577.0933 17901.1610 0.0000 0.0000 34515.3536 -155723.3086 298.8021 -190238.6622 -155627.3177 299.2114 -73.4749 -37.7738 561602.8608 0.0359 0.1015 PRESSURE: 2494000 -71.2067 -76.6147 34.0862 -76.6159 24.5107 67.0971 34.0864 67.0969 30.1194 GPRESSURE: 2494000 -58.4343 -53.6536 -6.92167 -120.208 88.7162 63.4258 -20.8193 98.6306 52.3543 PRESSAVG: 2494000 5.5743 11.1577 -3.20241 11.1577 15.8239 -6.14821 -3.20239 -6.14819 -7.38481 GPRESSAVG: 2494000 5.51677 11.4868 -3.06331 11.055 15.8593 -5.85553 -3.31309 -6.26487 -7.27278 TIMING: 2494000 CPU: 6507.85, 0.00256648/step Wall: 6507.85, 0.00256647/step, 5.3511 hours remaining, 204.722656 MB of memory in use. ENERGY: 2494000 587.1387 1872.1261 1833.1151 102.9165 -212818.5630 18085.2430 0.0000 0.0000 34499.1023 -155838.9213 298.6614 -190338.0236 -155747.2568 298.8048 -5.5255 27.5454 561930.6434 4.6711 4.7011 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2495000 WRITING COORDINATES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2495000 98.6576 -12.0759 -134.286 -12.0746 22.9363 -62.8666 -134.288 -62.8671 -69.5281 GPRESSURE: 2495000 156.989 -103.431 -99.2451 10.3641 27.6196 -125.462 -160.368 -58.3551 -42.8494 PRESSAVG: 2495000 27.5397 -29.277 -5.78263 -29.277 -0.861327 43.626 -5.78267 43.6261 3.9254 GPRESSAVG: 2495000 27.771 -29.6175 -6.27231 -29.2314 -1.1299 43.3872 -5.74711 43.2053 4.06444 TIMING: 2495000 CPU: 6510.44, 0.00258825/step Wall: 6510.44, 0.00258825/step, 5.39579 hours remaining, 204.722656 MB of memory in use. ENERGY: 2495000 637.4660 1857.3422 1786.2971 101.2102 -212733.5776 18239.6816 0.0000 0.0000 34385.7060 -155725.8745 297.6797 -190111.5805 -155626.6667 298.4469 17.3553 47.2532 563138.5659 10.2013 10.2352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2495000 WRITING VELOCITIES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2496000 -69.7716 -115.55 24.1072 -115.55 68.2773 -68.0259 24.1075 -68.0254 98.8999 GPRESSURE: 2496000 -29.2198 -148.482 41.8911 -83.8076 84.9951 -82.866 -28.1768 -118.406 136.327 PRESSAVG: 2496000 7.13465 -4.60591 2.53877 -4.60595 15.4981 14.4647 2.53875 14.4647 -11.8782 GPRESSAVG: 2496000 6.97547 -4.15129 2.58482 -4.66002 15.4014 14.6528 2.57573 14.4034 -11.86 TIMING: 2496000 CPU: 6513.02, 0.00258257/step Wall: 6513.02, 0.00258257/step, 5.38322 hours remaining, 204.722656 MB of memory in use. ENERGY: 2496000 618.3820 1879.4688 1814.0767 99.6185 -213071.3001 18167.2758 0.0000 0.0000 34538.2213 -155954.2571 299.0000 -190492.4784 -155864.5780 298.0914 32.4685 64.0343 560327.2075 3.5849 3.5056 LDB: ============= START OF LOAD BALANCING ============== 6517.04 LDB: ============== END OF LOAD BALANCING =============== 6517.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6517.04 LDB: ============= START OF LOAD BALANCING ============== 6517.3 LDB: Largest compute 5786 load 0.023484 is 19.6% of average load 0.119638 LDB: Average compute 0.001360 is 1.1% of average load 0.119638 LDB: TIME 6517.3 LOAD: AVG 0.119638 MAX 0.164578 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.57 MB LDB: TIME 6517.3 LOAD: AVG 0.119638 MAX 0.164578 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.777 MB LDB: TIME 6517.3 LOAD: AVG 0.119638 MAX 0.164578 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6517.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6517.31 PRESSURE: 2497000 -117.009 124.081 83.6773 124.081 136.604 -59.3842 83.6775 -59.3849 130.277 GPRESSURE: 2497000 -108.685 28.6443 98.6918 155.524 172.303 -55.4878 35.5057 -121.919 203.962 PRESSAVG: 2497000 -24.2384 -5.98035 -2.86739 -5.98036 -10.9077 -14.2424 -2.86739 -14.2424 46.7309 GPRESSAVG: 2497000 -24.5167 -6.28397 -2.23786 -6.10278 -10.6411 -14.2936 -3.33843 -13.8921 46.7164 TIMING: 2497000 CPU: 6515.6, 0.00257996/step Wall: 6515.6, 0.00257996/step, 5.37706 hours remaining, 205.941406 MB of memory in use. ENERGY: 2497000 622.6542 1850.2578 1800.1169 100.9311 -213289.9918 18297.4246 0.0000 0.0000 34345.2861 -156273.3211 297.3298 -190618.6071 -156178.1895 298.3532 49.9575 89.1935 560554.3344 3.8616 3.8528 PRESSURE: 2498000 -301.283 -42.371 18.3501 -42.3722 -249.083 87.0012 18.3499 87.0004 -116.576 GPRESSURE: 2498000 -258.979 -1.24456 52.9552 -76.9165 -185.402 14.717 -21.8383 105.826 -117.093 PRESSAVG: 2498000 40.0227 -5.94052 10.898 -5.94053 -33.7959 17.269 10.898 17.2691 8.56408 GPRESSAVG: 2498000 39.8256 -5.8337 10.8503 -5.58019 -33.6591 17.2802 11.2548 17.1622 8.58324 TIMING: 2498000 CPU: 6518.17, 0.00257085/step Wall: 6518.17, 0.00257085/step, 5.35736 hours remaining, 205.941406 MB of memory in use. ENERGY: 2498000 657.9491 1877.3468 1809.3936 102.1021 -212529.2729 17851.8310 0.0000 0.0000 34409.3193 -155821.3311 297.8841 -190230.6504 -155729.3416 298.3712 -222.3141 -187.1582 562466.4662 4.9303 4.9166 PRESSURE: 2499000 -52.1901 -205.492 -25.299 -205.491 -54.1807 122.825 -25.2977 122.825 122.662 GPRESSURE: 2499000 56.7332 -324.514 -0.376965 -95.2019 -26.6387 98.9405 -96.9904 69.2015 86.8802 PRESSAVG: 2499000 -10.9726 -8.39367 3.8417 -8.39371 -20.986 -4.48911 3.84168 -4.48911 31.6266 GPRESSAVG: 2499000 -10.679 -8.48938 3.76861 -8.69661 -21.026 -4.53685 4.13828 -4.67909 31.4212 TIMING: 2499000 CPU: 6520.74, 0.00257046/step Wall: 6520.74, 0.00257046/step, 5.35584 hours remaining, 206.144531 MB of memory in use. ENERGY: 2499000 620.3917 1929.0838 1816.8269 115.9390 -213028.3120 18049.9919 0.0000 0.0000 34686.5481 -155809.5306 300.2841 -190496.0787 -155715.1941 299.2129 5.4303 38.9915 560910.3632 -0.1107 -0.0946 PRESSURE: 2500000 135.662 -139.418 -25.4825 -139.418 -4.7077 48.5463 -25.483 48.5462 -251.695 GPRESSURE: 2500000 144.819 -41.756 -25.9294 -194.218 46.7864 22.355 -89.4906 -9.71762 -212.426 PRESSAVG: 2500000 29.7912 -11.8509 -36.1442 -11.8509 11.0638 46.9451 -36.1442 46.9452 -14.851 GPRESSAVG: 2500000 29.8317 -11.8786 -36.1752 -11.9561 11.0726 47.1178 -36.2749 46.6257 -14.8122 TIMING: 2500000 CPU: 6523.31, 0.00257028/step Wall: 6523.31, 0.00257028/step, 5.35475 hours remaining, 206.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500000 621.3519 1870.2385 1819.6864 126.6939 -212975.5709 18098.5947 0.0000 0.0000 34612.0928 -155826.9126 299.6395 -190439.0055 -155728.7928 299.0923 -40.2467 -6.9399 561829.0556 8.6680 8.6974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2500000 WRITING COORDINATES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6527.42 LDB: ============== END OF LOAD BALANCING =============== 6527.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6527.42 LDB: ============= START OF LOAD BALANCING ============== 6527.68 LDB: Largest compute 5786 load 0.022563 is 18.9% of average load 0.119605 LDB: Average compute 0.001361 is 1.1% of average load 0.119605 LDB: TIME 6527.68 LOAD: AVG 0.119605 MAX 0.168547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 6527.68 LOAD: AVG 0.119605 MAX 0.168547 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: TIME 6527.68 LOAD: AVG 0.119605 MAX 0.168547 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6527.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6527.69 PRESSURE: 2501000 -59.9653 120.547 -90.0836 120.547 99.3613 -128.552 -90.0825 -128.552 225.986 GPRESSURE: 2501000 3.54505 136.446 -42.1423 90.8341 150.047 -123.381 -84.7668 -114.24 205.762 PRESSAVG: 2501000 21.8813 -3.02968 -14.8176 -3.02966 -17.6575 -1.69895 -14.8176 -1.699 6.64096 GPRESSAVG: 2501000 21.8046 -3.16046 -14.7386 -2.92962 -17.4331 -1.55586 -14.9332 -1.39135 6.62253 TIMING: 2501000 CPU: 6525.98, 0.00266609/step Wall: 6525.98, 0.00266609/step, 5.55361 hours remaining, 206.382812 MB of memory in use. ENERGY: 2501000 668.4409 1854.7785 1831.4894 113.8845 -212958.8176 18281.0608 0.0000 0.0000 34506.5937 -155702.5698 298.7262 -190209.1635 -155611.9672 298.7503 88.4608 119.7849 560073.7761 3.6216 3.6647 PRESSURE: 2502000 -20.4003 100.885 -38.8053 100.885 -88.2196 41.388 -38.8043 41.3885 188.618 GPRESSURE: 2502000 -9.25967 83.5277 -102.03 121.721 -43.2525 -24.7563 -68.9175 126.388 228.827 PRESSAVG: 2502000 -2.71194 -4.62377 -1.21757 -4.62376 -0.503418 -7.40567 -1.21753 -7.40563 -10.505 GPRESSAVG: 2502000 -2.70356 -4.76894 -1.0186 -4.59981 -0.790152 -7.91003 -1.16267 -6.95047 -10.3437 TIMING: 2502000 CPU: 6528.54, 0.00256408/step Wall: 6528.54, 0.00256408/step, 5.3404 hours remaining, 206.382812 MB of memory in use. ENERGY: 2502000 659.2461 1912.2430 1822.3157 95.7704 -213034.8937 18323.7900 0.0000 0.0000 34612.3755 -155609.1532 299.6420 -190221.5286 -155512.1192 299.0500 26.6660 58.7716 562526.2183 -4.5735 -4.6125 PRESSURE: 2503000 -10.0998 9.93567 -5.9009 9.93442 89.7501 51.5934 -5.90137 51.594 222.326 GPRESSURE: 2503000 -4.98132 131.973 -89.9209 -22.0498 135.53 64.1294 48.4866 21.9677 278.026 PRESSAVG: 2503000 8.75092 3.33221 10.437 3.33217 14.3888 -8.3562 10.437 -8.35616 -20.7367 GPRESSAVG: 2503000 8.41775 3.28492 9.87055 3.32744 14.7137 -8.16323 10.6387 -8.55457 -20.8125 TIMING: 2503000 CPU: 6531.11, 0.00256726/step Wall: 6531.11, 0.00256726/step, 5.34632 hours remaining, 206.382812 MB of memory in use. ENERGY: 2503000 628.5127 1911.6525 1840.0159 116.0680 -213153.0875 18364.3075 0.0000 0.0000 34459.6135 -155832.9174 298.3195 -190292.5309 -155738.7479 298.9886 100.6589 136.1918 561517.8272 0.8010 0.7730 PRESSURE: 2504000 -315.188 56.9057 94.9479 56.9057 -78.7779 4.18326 94.9482 4.18351 -373.174 GPRESSURE: 2504000 -259.828 41.4545 121.722 93.7992 -80.8172 -51.1614 94.7738 72.9783 -319.667 PRESSAVG: 2504000 -23.45 9.71515 1.74134 9.71519 0.249404 -18.8091 1.74133 -18.8092 9.11063 GPRESSAVG: 2504000 -23.0914 9.9868 2.54987 9.17908 0.0299131 -18.6528 1.48295 -18.9572 8.86898 TIMING: 2504000 CPU: 6533.67, 0.00256657/step Wall: 6533.67, 0.00256657/step, 5.34416 hours remaining, 206.382812 MB of memory in use. ENERGY: 2504000 652.9906 1816.3718 1819.1625 108.2907 -212548.9795 17813.5553 0.0000 0.0000 34470.6692 -155867.9394 298.4152 -190338.6086 -155771.0465 298.9549 -255.7135 -220.1039 563992.4763 -4.6966 -4.7308 LDB: ============= START OF LOAD BALANCING ============== 6537.7 LDB: ============== END OF LOAD BALANCING =============== 6537.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6537.7 LDB: ============= START OF LOAD BALANCING ============== 6537.96 LDB: Largest compute 5786 load 0.022586 is 18.9% of average load 0.119601 LDB: Average compute 0.001359 is 1.1% of average load 0.119601 LDB: TIME 6537.96 LOAD: AVG 0.119601 MAX 0.167911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 6537.96 LOAD: AVG 0.119601 MAX 0.167911 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.746 MB LDB: TIME 6537.96 LOAD: AVG 0.119601 MAX 0.167911 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.746 MB LDB: ============== END OF LOAD BALANCING =============== 6537.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6537.97 PRESSURE: 2505000 86.2795 26.1034 -102.097 26.103 116.75 -125.378 -102.095 -125.379 -41.6623 GPRESSURE: 2505000 120.815 76.2069 -118.856 -0.820729 149.094 -143.871 -85.2158 -114.339 -5.24977 PRESSAVG: 2505000 -42.3803 0.226413 -12.3957 0.226432 35.0133 -11.6338 -12.3957 -11.6338 22.6952 GPRESSAVG: 2505000 -42.331 0.0422287 -12.9642 0.114045 35.101 -11.7863 -12.3479 -11.2821 22.7077 TIMING: 2505000 CPU: 6536.25, 0.00258095/step Wall: 6536.25, 0.00258095/step, 5.37339 hours remaining, 205.613281 MB of memory in use. ENERGY: 2505000 660.1716 1888.8057 1832.7673 115.5762 -212938.1750 18303.6559 0.0000 0.0000 34541.3550 -155595.8434 299.0272 -190137.1983 -155500.1922 299.4519 53.7892 88.2194 560318.1700 5.1094 5.1592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2505000 WRITING COORDINATES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2506000 -143.183 -79.0227 191.625 -79.0221 39.6209 -37.27 191.625 -37.2703 -214.841 GPRESSURE: 2506000 -99.4776 -66.7311 255.499 -65.8828 65.1706 -51.6531 147.724 -64.3904 -171.453 PRESSAVG: 2506000 -30.6903 -9.39687 10.8333 -9.39691 6.16013 3.69022 10.8333 3.69027 43.5946 GPRESSAVG: 2506000 -30.6294 -9.29617 10.8478 -9.13741 6.0295 3.84701 10.3241 3.44938 43.6019 TIMING: 2506000 CPU: 6538.86, 0.00260207/step Wall: 6538.86, 0.00260207/step, 5.41665 hours remaining, 205.941406 MB of memory in use. ENERGY: 2506000 680.9563 1814.7536 1821.8015 97.4471 -212788.2431 18074.1364 0.0000 0.0000 34617.3057 -155681.8425 299.6847 -190299.1482 -155586.0558 299.8007 -106.1342 -68.5867 562331.5471 6.3548 6.3340 PRESSURE: 2507000 210.803 38.5526 59.8075 38.5536 69.57 58.2224 59.8074 58.2218 -124.163 GPRESSURE: 2507000 193.158 -1.15701 10.3325 -59.6659 111.444 139.486 75.967 55.8083 -55.4369 PRESSAVG: 2507000 14.7242 0.0103233 2.70573 0.0103148 -7.18691 38.1857 2.70575 38.1857 -3.92718 GPRESSAVG: 2507000 14.3689 0.268889 3.05921 -0.400546 -6.96202 38.9254 3.02562 37.5804 -3.97546 TIMING: 2507000 CPU: 6541.42, 0.00256435/step Wall: 6541.42, 0.00256435/step, 5.33742 hours remaining, 205.941406 MB of memory in use. ENERGY: 2507000 636.0783 1841.6152 1829.1023 109.7924 -213029.0191 18317.8142 0.0000 0.0000 34665.4264 -155629.1904 300.1013 -190294.6168 -155529.6942 299.8125 52.0699 83.0552 562728.5019 1.2034 1.1438 PRESSURE: 2508000 21.0352 -76.0666 37.7815 -76.067 7.48377 -59.6905 37.7814 -59.6895 -58.5147 GPRESSURE: 2508000 45.1846 -107.373 -37.8323 7.72601 85.6573 -62.8824 105.05 -25.2836 -60.6553 PRESSAVG: 2508000 18.2653 13.6902 -16.2644 13.6902 14.2718 -1.43563 -16.2644 -1.43566 -25.033 GPRESSAVG: 2508000 18.1115 13.4552 -17.0383 13.7219 14.1507 -2.14153 -16.0663 -0.727091 -24.9191 TIMING: 2508000 CPU: 6543.98, 0.00256065/step Wall: 6543.98, 0.00256065/step, 5.329 hours remaining, 205.941406 MB of memory in use. ENERGY: 2508000 649.2204 1871.4140 1808.9465 124.1544 -213022.0422 18133.8158 0.0000 0.0000 34649.8429 -155784.6482 299.9664 -190434.4911 -155689.0270 299.1007 -9.9986 23.3956 563147.2249 2.5014 2.4477 LDB: ============= START OF LOAD BALANCING ============== 6548 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6548 LDB: =============== DONE WITH MIGRATION ================ 6548 LDB: ============= START OF LOAD BALANCING ============== 6548.26 LDB: Largest compute 5786 load 0.023925 is 20.0% of average load 0.119550 LDB: Average compute 0.001361 is 1.1% of average load 0.119550 LDB: TIME 6548.26 LOAD: AVG 0.11955 MAX 0.168038 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.508 MB LDB: TIME 6548.26 LOAD: AVG 0.11955 MAX 0.168038 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.508 MB LDB: TIME 6548.26 LOAD: AVG 0.11955 MAX 0.168038 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.508 MB LDB: ============== END OF LOAD BALANCING =============== 6548.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6548.27 PRESSURE: 2509000 254.17 -90.4914 -44.5278 -90.4905 157.278 134.61 -44.5286 134.61 329.264 GPRESSURE: 2509000 370.599 -86.176 -30.0672 -124.868 76.6135 143.324 -48.2156 90.3213 392.988 PRESSAVG: 2509000 11.0157 -27.15 5.06511 -27.15 34.2234 14.0724 5.06508 14.0724 -47.2149 GPRESSAVG: 2509000 11.0314 -27.1092 5.27444 -26.8823 34.1224 14.0393 4.93922 13.8455 -47.1583 TIMING: 2509000 CPU: 6546.55, 0.00256994/step Wall: 6546.55, 0.00256994/step, 5.34763 hours remaining, 204.699219 MB of memory in use. ENERGY: 2509000 608.7940 1891.2553 1839.3528 108.3602 -213085.0995 18536.9170 0.0000 0.0000 34472.8514 -155627.5689 298.4341 -190100.4202 -155532.2980 299.4532 246.9039 280.0667 562131.1962 -0.6586 -0.6682 PRESSURE: 2510000 -140.799 44.9726 -60.0249 44.9729 291.069 29.3681 -60.025 29.368 -352.617 GPRESSURE: 2510000 -123.182 60.4382 -114.01 108.502 288.942 0.56183 -84.3899 10.7667 -261.961 PRESSAVG: 2510000 6.87807 6.23417 -5.91942 6.23413 10.278 -23.6124 -5.91939 -23.6124 -10.7418 GPRESSAVG: 2510000 6.77885 6.08604 -6.02142 6.24227 10.5575 -23.46 -5.6544 -23.3456 -10.8719 TIMING: 2510000 CPU: 6549.11, 0.00256235/step Wall: 6549.11, 0.00256235/step, 5.3311 hours remaining, 205.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510000 647.1158 1909.3263 1827.7436 114.4958 -212933.5631 18223.7292 0.0000 0.0000 34649.2401 -155561.9122 299.9611 -190211.1523 -155466.5921 299.5885 -67.4489 -32.0670 561565.9868 2.1381 2.1548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2510000 WRITING COORDINATES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2511000 -149.082 91.6472 149.029 91.646 -70.5328 23.8662 149.029 23.8654 37.2292 GPRESSURE: 2511000 -105.353 106.764 151.865 83.4753 -23.812 -6.17772 77.334 -50.6267 46.3577 PRESSAVG: 2511000 -3.26413 -2.74314 17.1165 -2.74317 10.1504 -23.7937 17.1165 -23.7937 -4.91513 GPRESSAVG: 2511000 -3.14889 -2.4986 17.6184 -2.8354 9.83723 -23.7376 16.9629 -23.9974 -4.73577 TIMING: 2511000 CPU: 6551.69, 0.00257512/step Wall: 6551.69, 0.00257512/step, 5.35696 hours remaining, 205.027344 MB of memory in use. ENERGY: 2511000 617.1534 1877.8102 1824.0250 119.8790 -213105.8133 18277.9401 0.0000 0.0000 34654.1061 -155734.8995 300.0033 -190389.0056 -155637.0050 299.0499 -60.7951 -27.6024 562441.3405 0.6570 0.6509 PRESSURE: 2512000 3.203 166.703 174.085 166.703 -44.2444 -77.3138 174.084 -77.3129 -134.448 GPRESSURE: 2512000 91.302 94.1381 123.559 233.317 -6.02798 -61.4021 175.842 -18.1888 -169.423 PRESSAVG: 2512000 9.01752 12.4199 30.1812 12.4199 2.47205 0.111906 30.1812 0.111931 -2.07846 GPRESSAVG: 2512000 8.63439 12.4073 29.6677 12.192 2.51228 -0.120664 29.9294 0.0652718 -1.95364 TIMING: 2512000 CPU: 6554.25, 0.00255878/step Wall: 6554.25, 0.00255878/step, 5.32227 hours remaining, 205.027344 MB of memory in use. ENERGY: 2512000 636.9356 1869.2109 1789.6068 92.9196 -212871.6531 18164.5372 0.0000 0.0000 34244.0287 -156074.4143 296.4532 -190318.4430 -155985.5308 298.6165 -58.4963 -28.0495 563802.3604 3.1370 3.0643 LDB: ============= START OF LOAD BALANCING ============== 6558.27 LDB: ============== END OF LOAD BALANCING =============== 6558.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6558.27 LDB: ============= START OF LOAD BALANCING ============== 6558.53 LDB: Largest compute 5786 load 0.023484 is 19.6% of average load 0.119609 LDB: Average compute 0.001351 is 1.1% of average load 0.119609 LDB: TIME 6558.53 LOAD: AVG 0.119609 MAX 0.170565 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.312 MB LDB: TIME 6558.53 LOAD: AVG 0.119609 MAX 0.170565 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.316 MB LDB: TIME 6558.53 LOAD: AVG 0.119609 MAX 0.170565 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.316 MB LDB: ============== END OF LOAD BALANCING =============== 6558.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6558.54 PRESSURE: 2513000 -67.0255 -100.599 99.9642 -100.599 -122.016 5.95027 99.9636 5.95065 -246.247 GPRESSURE: 2513000 -18.3331 -52.4566 102.894 -86.2716 -141.589 16.8082 89.17 23.0562 -183.543 PRESSAVG: 2513000 22.4445 -8.84184 -6.14199 -8.84186 -12.6127 27.0672 -6.142 27.0671 13.2554 GPRESSAVG: 2513000 22.6887 -8.66448 -6.07293 -9.17238 -12.535 27.2235 -6.30413 27.1898 13.078 TIMING: 2513000 CPU: 6556.82, 0.00257579/step Wall: 6556.82, 0.00257579/step, 5.35694 hours remaining, 205.742188 MB of memory in use. ENERGY: 2513000 643.8898 1886.9747 1845.0477 101.6618 -212709.3504 18084.9945 0.0000 0.0000 34535.6012 -155611.1807 298.9774 -190146.7819 -155510.9649 298.3146 -145.0964 -114.4884 562145.7169 7.6957 7.7439 PRESSURE: 2514000 17.7693 -51.5552 95.5885 -51.5558 -106.85 15.1075 95.59 15.1094 -316.357 GPRESSURE: 2514000 28.991 -40.0768 124.389 -106.716 -66.8769 31.3977 164.165 -49.3951 -276.326 PRESSAVG: 2514000 8.10317 22.798 8.04279 22.798 -39.5125 4.94966 8.0428 4.94967 44.056 GPRESSAVG: 2514000 8.02779 22.4654 7.70443 22.7366 -39.669 4.59215 8.50957 5.12596 44.2149 TIMING: 2514000 CPU: 6559.38, 0.00255958/step Wall: 6559.38, 0.00255958/step, 5.3225 hours remaining, 205.945312 MB of memory in use. ENERGY: 2514000 641.1417 1915.6843 1834.7824 101.8009 -212510.5924 17742.7311 0.0000 0.0000 34479.7075 -155794.7445 298.4935 -190274.4520 -155696.9351 299.6032 -135.1460 -104.7372 561359.7519 4.2155 4.1912 PRESSURE: 2515000 79.4856 126.871 -166.509 126.871 74.9301 73.602 -166.509 73.6011 267.012 GPRESSURE: 2515000 163.193 50.9003 -138.365 75.5823 86.8291 67.9937 -185.301 117.436 263.754 PRESSAVG: 2515000 15.3383 9.03937 -4.66515 9.03935 -13.3346 -13.2795 -4.66515 -13.2795 10.5937 GPRESSAVG: 2515000 15.4414 9.02001 -4.57217 9.33292 -13.2616 -12.7571 -5.11038 -13.3135 10.2086 TIMING: 2515000 CPU: 6561.95, 0.0025656/step Wall: 6561.95, 0.0025656/step, 5.3343 hours remaining, 205.945312 MB of memory in use. ENERGY: 2515000 639.6197 1907.7997 1810.0028 100.0482 -213321.9192 18536.0693 0.0000 0.0000 34504.8158 -155823.5635 298.7108 -190328.3794 -155731.0778 299.3131 140.4759 171.2588 561723.5994 4.1991 4.1295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2515000 WRITING COORDINATES TO RESTART FILE AT STEP 2515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2516000 -140.546 95.6195 -54.7542 95.6189 101.17 -40.2895 -54.7541 -40.2897 132.845 GPRESSURE: 2516000 -91.3904 75.0193 14.5315 41.5892 105.443 27.5716 -88.4716 -53.8715 174.117 PRESSAVG: 2516000 -9.75562 21.2375 16.0406 21.2375 -16.7233 -10.5496 16.0406 -10.5495 26.5252 GPRESSAVG: 2516000 -9.73278 21.8138 16.1354 20.9918 -16.8648 -10.5793 16.1539 -10.7521 26.8848 TIMING: 2516000 CPU: 6564.69, 0.00273661/step Wall: 6564.69, 0.00273661/step, 5.68912 hours remaining, 205.945312 MB of memory in use. ENERGY: 2516000 631.0268 1839.4091 1833.8740 103.8616 -213141.0804 18404.1370 0.0000 0.0000 34766.4513 -155562.3206 300.9758 -190328.7718 -155468.1582 299.1193 31.1564 62.7231 562097.3105 0.0154 0.0957 LDB: ============= START OF LOAD BALANCING ============== 6568.7 LDB: ============== END OF LOAD BALANCING =============== 6568.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6568.7 LDB: ============= START OF LOAD BALANCING ============== 6568.96 LDB: Largest compute 5786 load 0.023202 is 19.4% of average load 0.119609 LDB: Average compute 0.001361 is 1.1% of average load 0.119609 LDB: TIME 6568.96 LOAD: AVG 0.119609 MAX 0.166406 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.68 MB LDB: TIME 6568.97 LOAD: AVG 0.119609 MAX 0.166406 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: TIME 6568.97 LOAD: AVG 0.119609 MAX 0.166406 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: ============== END OF LOAD BALANCING =============== 6568.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6568.97 PRESSURE: 2517000 -9.32408 143.562 0.808726 143.562 107.397 -91.231 0.808589 -91.2294 69.1839 GPRESSURE: 2517000 3.96805 178.596 -39.2041 155.361 128.552 -103.684 30.5721 -59.3661 148.806 PRESSAVG: 2517000 3.24639 18.5611 8.82509 18.5611 5.76082 11.799 8.82508 11.7989 -7.88309 GPRESSAVG: 2517000 3.21347 18.4532 8.81714 18.6139 5.97376 11.5257 8.57113 12.0783 -7.89451 TIMING: 2517000 CPU: 6567.26, 0.00257408/step Wall: 6567.26, 0.00257408/step, 5.35051 hours remaining, 207.144531 MB of memory in use. ENERGY: 2517000 659.4872 1846.3547 1818.2562 115.1180 -212877.4549 18146.6112 0.0000 0.0000 34660.3535 -155631.2740 300.0573 -190291.6276 -155540.8273 299.5219 55.7522 93.7753 560813.3845 0.3747 0.4309 PRESSURE: 2518000 -58.6836 -200.414 -165.681 -200.414 338.494 -74.1884 -165.681 -74.1882 84.3684 GPRESSURE: 2518000 -42.006 -166.959 -42.9875 -158.785 396.818 -75.4411 -160.692 17.2395 115.609 PRESSAVG: 2518000 -19.7471 31.1263 -0.816138 31.1263 21.1813 0.551489 -0.81614 0.551489 -9.01413 GPRESSAVG: 2518000 -19.5905 30.9861 -0.862258 31.4366 21.0135 1.05004 -0.467577 0.481078 -9.11373 TIMING: 2518000 CPU: 6569.84, 0.00257939/step Wall: 6569.84, 0.00257939/step, 5.36083 hours remaining, 207.347656 MB of memory in use. ENERGY: 2518000 654.2290 1892.2724 1849.2326 117.0015 -213240.1848 18206.8181 0.0000 0.0000 34656.2620 -155864.3692 300.0219 -190520.6312 -155776.2977 299.1867 121.3928 156.8073 561457.6811 -2.5267 -2.5636 PRESSURE: 2519000 -190.854 -14.3812 -41.5255 -14.3812 1.29392 79.4088 -41.5258 79.4079 -170.854 GPRESSURE: 2519000 -170.498 36.5529 -99.0896 5.67183 9.94931 170.485 16.4302 -26.6795 -90.989 PRESSAVG: 2519000 -46.3297 -29.1936 8.00044 -29.1937 41.587 -11.3366 8.00042 -11.3366 5.93085 GPRESSAVG: 2519000 -46.1327 -28.9185 7.6936 -29.5273 41.4484 -11.5752 7.61584 -11.0713 6.19719 TIMING: 2519000 CPU: 6572.41, 0.00257402/step Wall: 6572.41, 0.00257402/step, 5.34895 hours remaining, 207.347656 MB of memory in use. ENERGY: 2519000 594.3298 1878.7997 1858.2689 100.7222 -212876.8473 17986.6626 0.0000 0.0000 34434.8873 -156023.1768 298.1055 -190458.0641 -155926.8349 298.8152 -120.1380 -83.8458 564032.1220 0.3961 0.5043 PRESSURE: 2520000 57.456 -108.896 35.6145 -108.895 66.261 -47.1238 35.6135 -47.1221 -49.0987 GPRESSURE: 2520000 104.682 -42.0903 47.3076 -149.319 86.9835 -39.4996 30.7913 -85.5178 -12.4405 PRESSAVG: 2520000 -7.14332 39.8874 9.783 39.8874 10.5153 26.1964 9.78297 26.1964 -7.25282 GPRESSAVG: 2520000 -7.18921 39.9294 9.45067 39.7927 10.6388 25.8247 10.0581 26.1229 -7.25453 TIMING: 2520000 CPU: 6574.99, 0.00257702/step Wall: 6574.99, 0.00257702/step, 5.35447 hours remaining, 207.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520000 653.0685 1885.2874 1823.8064 101.2102 -213269.8235 18423.6566 0.0000 0.0000 34526.0187 -155856.7757 298.8944 -190382.7945 -155759.8993 298.7266 24.8728 59.7416 564279.8577 -1.2936 -1.2683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2520000 WRITING COORDINATES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6579.06 LDB: ============== END OF LOAD BALANCING =============== 6579.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6579.06 LDB: ============= START OF LOAD BALANCING ============== 6579.32 LDB: Largest compute 5786 load 0.022772 is 19.0% of average load 0.119591 LDB: Average compute 0.001357 is 1.1% of average load 0.119591 LDB: TIME 6579.32 LOAD: AVG 0.119591 MAX 0.168108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.473 MB LDB: TIME 6579.32 LOAD: AVG 0.119591 MAX 0.168108 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.496 MB LDB: TIME 6579.32 LOAD: AVG 0.119591 MAX 0.168108 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6579.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6579.33 PRESSURE: 2521000 -128.633 68.9724 91.4181 68.9727 -44.4637 -129.685 91.4173 -129.685 214.312 GPRESSURE: 2521000 -135.513 70.6423 230.402 35.8448 -15.516 -97.3918 -12.7958 -134.706 290.52 PRESSAVG: 2521000 -20.2553 1.21053 2.32894 1.21054 23.4009 35.7729 2.32892 35.7729 -15.8182 GPRESSAVG: 2521000 -20.5027 0.851837 2.88689 1.59939 23.5225 36.3232 2.43033 35.4611 -15.7519 TIMING: 2521000 CPU: 6577.62, 0.00263398/step Wall: 6577.62, 0.00263398/step, 5.4721 hours remaining, 207.214844 MB of memory in use. ENERGY: 2521000 627.4958 1851.1685 1827.7430 99.8112 -213036.1741 18222.0161 0.0000 0.0000 34534.5694 -155873.3702 298.9684 -190407.9396 -155775.5527 298.1125 13.7383 46.4971 561902.8327 -4.2242 -4.2440 PRESSURE: 2522000 153.699 -37.6539 7.15994 -37.6532 38.3027 7.40524 7.15904 7.40552 134.157 GPRESSURE: 2522000 177.324 -92.3847 5.40869 -38.8776 106.906 40.491 -10.4531 16.5938 148.13 PRESSAVG: 2522000 13.9716 -12.9423 1.88228 -12.9423 -9.80769 29.3703 1.88225 29.3703 -2.59904 GPRESSAVG: 2522000 14.0995 -12.7332 1.97056 -13.2122 -10.2192 29.5341 1.64935 29.6035 -2.21128 TIMING: 2522000 CPU: 6580.19, 0.00256868/step Wall: 6580.19, 0.00256868/step, 5.33572 hours remaining, 207.417969 MB of memory in use. ENERGY: 2522000 663.9167 1851.1614 1832.7377 108.2490 -213466.4689 18371.5807 0.0000 0.0000 34684.3383 -155954.4851 300.2650 -190638.8235 -155863.3098 298.6848 108.7197 144.1198 560395.7153 0.5216 0.5563 PRESSURE: 2523000 -24.2998 -89.0148 146.642 -89.0142 -73.8315 -4.68081 146.642 -4.67831 -30.2989 GPRESSURE: 2523000 2.00255 -22.049 171.83 -166.633 -71.1874 97.8987 211.656 -118.294 45.0141 PRESSAVG: 2523000 19.9758 1.70686 1.32502 1.70686 -3.78604 -6.3622 1.32503 -6.3622 -10.5656 GPRESSAVG: 2523000 19.9315 1.93112 1.51192 1.59103 -3.6562 -6.02862 0.993866 -6.73269 -10.6026 TIMING: 2523000 CPU: 6582.76, 0.00256413/step Wall: 6582.76, 0.00256413/step, 5.32556 hours remaining, 207.488281 MB of memory in use. ENERGY: 2523000 603.0200 1866.8510 1834.3955 100.6937 -212994.7804 17957.9705 0.0000 0.0000 34707.2206 -155924.6290 300.4631 -190631.8497 -155832.4828 298.9034 -42.8101 -8.0569 560673.8661 1.8747 1.8909 PRESSURE: 2524000 -32.0225 -87.8827 -43.1927 -87.8824 43.7228 81.6982 -43.1933 81.6991 -43.8342 GPRESSURE: 2524000 -21.3677 -99.4156 -141.545 -117.001 40.6218 68.7979 -64.6533 162.797 50.1778 PRESSAVG: 2524000 9.12558 7.88529 9.93294 7.88532 -32.5742 12.7266 9.93299 12.7266 22.3092 GPRESSAVG: 2524000 9.30242 7.45306 9.63517 8.21881 -32.7929 12.145 10.2813 13.2982 22.4095 TIMING: 2524000 CPU: 6585.32, 0.00256577/step Wall: 6585.32, 0.00256577/step, 5.32824 hours remaining, 207.488281 MB of memory in use. ENERGY: 2524000 654.9209 1841.7925 1838.3205 106.2990 -213091.5589 18320.9702 0.0000 0.0000 34555.8679 -155773.3879 299.1528 -190329.2559 -155677.8577 299.4417 -10.7113 23.1440 561728.9018 -0.3798 -0.3603 LDB: ============= START OF LOAD BALANCING ============== 6589.34 LDB: ============== END OF LOAD BALANCING =============== 6589.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6589.34 LDB: ============= START OF LOAD BALANCING ============== 6589.6 LDB: Largest compute 5785 load 0.024167 is 20.2% of average load 0.119570 LDB: Average compute 0.001358 is 1.1% of average load 0.119570 LDB: TIME 6589.6 LOAD: AVG 0.11957 MAX 0.169478 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.543 MB LDB: TIME 6589.6 LOAD: AVG 0.11957 MAX 0.169478 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.691 MB LDB: TIME 6589.6 LOAD: AVG 0.11957 MAX 0.169478 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.691 MB LDB: ============== END OF LOAD BALANCING =============== 6589.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6589.61 PRESSURE: 2525000 -94.3029 -67.8882 238.746 -67.8895 -8.63731 8.51045 238.746 8.51078 -25.7428 GPRESSURE: 2525000 -57.2972 -28.6528 159.386 -8.85688 21.053 -60.2342 290.977 69.249 14.3928 PRESSAVG: 2525000 16.6779 -9.87708 0.26033 -9.87703 -16.9838 23.1656 0.260356 23.1657 -8.77693 GPRESSAVG: 2525000 16.6501 -9.49851 0.0354295 -10.1524 -16.806 23.0452 0.238662 23.2394 -9.05122 TIMING: 2525000 CPU: 6587.9, 0.00257989/step Wall: 6587.9, 0.00257989/step, 5.35685 hours remaining, 205.929688 MB of memory in use. ENERGY: 2525000 662.1015 1920.8586 1843.7507 104.4081 -212793.7773 18177.9454 0.0000 0.0000 34548.8478 -155535.8652 299.0920 -190084.7130 -155439.7495 299.3917 -42.8943 -7.2838 562433.9195 -3.0276 -3.0690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2525000 WRITING COORDINATES TO RESTART FILE AT STEP 2525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2526000 50.7832 -1.82091 142.671 -1.82076 -234.032 9.46623 142.671 9.46585 -318.766 GPRESSURE: 2526000 73.3172 -8.59881 128.487 -26.6172 -229.89 36.0638 140.413 -78.9621 -246.127 PRESSAVG: 2526000 52.5588 11.5105 13.0777 11.5105 -22.5529 14.7559 13.0777 14.7558 -14.1311 GPRESSAVG: 2526000 52.3602 11.4023 12.9278 11.9059 -22.6345 15.0242 12.9058 13.9934 -13.9015 TIMING: 2526000 CPU: 6590.48, 0.00258181/step Wall: 6590.48, 0.00258181/step, 5.36013 hours remaining, 205.929688 MB of memory in use. ENERGY: 2526000 654.2923 1862.2373 1848.8719 111.4168 -212560.4792 17982.7026 0.0000 0.0000 34646.4678 -155454.4905 299.9371 -190100.9583 -155350.8589 299.7874 -167.3382 -134.2331 563511.9398 5.2916 5.2747 PRESSURE: 2527000 70.8551 158.337 25.2453 158.338 -219.321 92.5105 25.2451 92.5121 210.428 GPRESSURE: 2527000 55.3639 232.247 -33.3298 132.971 -149.38 174.468 -45.6596 126.866 263.474 PRESSAVG: 2527000 -10.3843 -0.296551 39.3859 -0.296547 -22.2868 28.2168 39.3859 28.2168 35.5161 GPRESSAVG: 2527000 -10.2816 0.00944741 39.6944 -0.639133 -22.5283 28.3407 39.4511 28.7417 35.543 TIMING: 2527000 CPU: 6593.04, 0.0025606/step Wall: 6593.04, 0.0025606/step, 5.31538 hours remaining, 205.929688 MB of memory in use. ENERGY: 2527000 661.3865 1877.9806 1844.7376 104.6960 -212847.3130 18211.4336 0.0000 0.0000 34500.2653 -155646.8134 298.6714 -190147.0787 -155555.4741 300.2227 20.6542 56.4860 562576.8942 0.9483 0.9110 PRESSURE: 2528000 212.157 53.0444 93.7714 53.044 -171.808 22.5913 93.7712 22.5908 -104.813 GPRESSURE: 2528000 238.336 59.1629 130.327 122.331 -149.488 7.01771 107.34 2.00881 -61.9248 PRESSAVG: 2528000 22.6633 43.6069 9.10555 43.6069 8.79207 4.24593 9.10558 4.24588 -29.5331 GPRESSAVG: 2528000 22.4124 43.2921 9.07731 44.1046 9.00484 4.14323 9.48339 4.5505 -29.5144 TIMING: 2528000 CPU: 6595.6, 0.00255917/step Wall: 6595.6, 0.00255917/step, 5.31169 hours remaining, 205.929688 MB of memory in use. ENERGY: 2528000 668.5314 1889.3391 1851.2780 117.3380 -212372.6138 18253.4191 0.0000 0.0000 34485.9985 -155106.7096 298.5479 -189592.7082 -155009.9344 299.8148 -21.4878 8.9745 565153.7199 0.6407 0.6343 LDB: ============= START OF LOAD BALANCING ============== 6599.62 LDB: ============== END OF LOAD BALANCING =============== 6599.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6599.62 LDB: ============= START OF LOAD BALANCING ============== 6599.88 LDB: Largest compute 5785 load 0.024561 is 20.5% of average load 0.119594 LDB: Average compute 0.001360 is 1.1% of average load 0.119594 LDB: TIME 6599.88 LOAD: AVG 0.119594 MAX 0.165722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.387 MB LDB: TIME 6599.88 LOAD: AVG 0.119594 MAX 0.165722 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.387 MB LDB: TIME 6599.88 LOAD: AVG 0.119594 MAX 0.165722 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6599.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6599.89 PRESSURE: 2529000 -58.2797 21.4143 -66.0783 21.4154 -124.429 -103.109 -66.0794 -103.109 0.320776 GPRESSURE: 2529000 24.3315 35.6539 -13.1924 -7.40157 -66.5273 -180.298 -52.7266 -8.82434 -40.0944 PRESSAVG: 2529000 41.7742 -19.0519 -28.2156 -19.0519 -54.4332 -2.14169 -28.2156 -2.14168 9.47584 GPRESSAVG: 2529000 42.0123 -19.1144 -28.25 -19.0943 -54.403 -2.15698 -28.1771 -2.1674 9.53715 TIMING: 2529000 CPU: 6598.17, 0.00257023/step Wall: 6598.17, 0.00257023/step, 5.33395 hours remaining, 204.523438 MB of memory in use. ENERGY: 2529000 634.0142 1891.7468 1870.6343 107.9122 -212436.3264 17872.8058 0.0000 0.0000 34567.8737 -155491.3393 299.2567 -190059.2130 -155392.9597 299.9899 -60.7959 -27.4301 562571.0414 -1.0610 -0.9512 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2530000 WRITING COORDINATES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2530000 42.8491 -92.6552 68.4084 -92.6558 -482.115 75.9075 68.4084 75.9075 -176.13 GPRESSURE: 2530000 37.1174 -143.959 88.3583 -115.026 -420.146 101.984 21.3042 145.297 -145.725 PRESSAVG: 2530000 30.9587 12.2831 -19.4563 12.2831 -2.77134 11.6205 -19.4563 11.6206 -14.6425 GPRESSAVG: 2530000 30.8742 12.4486 -19.2867 12.5503 -2.94617 11.3412 -19.5914 11.4452 -14.5135 TIMING: 2530000 CPU: 6603.98, 0.00580689/step Wall: 6603.98, 0.00580689/step, 12.0493 hours remaining, 204.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530000 654.0499 1859.3211 1857.5498 109.5677 -213025.4179 17970.3352 0.0000 0.0000 34693.2418 -155881.3525 300.3421 -190574.5943 -155780.9621 299.1412 -205.1317 -176.2510 562489.5454 4.5149 4.4715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2530000 WRITING VELOCITIES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2531000 98.6603 12.255 -57.6263 12.2556 -65.6796 14.7047 -57.6279 14.7047 -57.2527 GPRESSURE: 2531000 172.67 27.0923 -63.5209 -8.2667 -75.1308 3.86613 -54.1518 16.546 -12.9793 PRESSAVG: 2531000 10.3119 -2.832 -17.7507 -2.83201 -44.1099 -13.8237 -17.7507 -13.8237 37.0156 GPRESSAVG: 2531000 10.3034 -2.55931 -17.6619 -3.08224 -44.1087 -13.3943 -17.9308 -14.1544 36.8541 TIMING: 2531000 CPU: 6606.57, 0.00258496/step Wall: 6606.57, 0.00258496/step, 5.36308 hours remaining, 204.589844 MB of memory in use. ENERGY: 2531000 642.2168 1899.7817 1849.7911 110.5500 -212892.8955 18088.5682 0.0000 0.0000 34374.5567 -155927.4309 297.5832 -190301.9876 -155831.7392 298.9450 -8.0907 28.1865 562489.8929 1.0726 1.0163 PRESSURE: 2532000 29.3355 -67.4724 55.1387 -67.4737 -291.22 67.7582 55.1398 67.7578 116.36 GPRESSURE: 2532000 40.9353 -86.0093 74.4511 -85.5098 -203.001 52.798 53.9503 134.869 106.525 PRESSAVG: 2532000 18.9511 -16.2738 -10.6598 -16.2738 -10.7441 27.7192 -10.6599 27.7192 -4.6485 GPRESSAVG: 2532000 19.0448 -16.5335 -10.5406 -16.3685 -10.6975 27.3088 -10.5208 28.3431 -4.96078 TIMING: 2532000 CPU: 6609.13, 0.00256258/step Wall: 6609.13, 0.00256258/step, 5.31594 hours remaining, 204.589844 MB of memory in use. ENERGY: 2532000 660.1138 1892.9456 1857.5403 111.6242 -212953.9748 18013.4202 0.0000 0.0000 34696.2918 -155722.0388 300.3685 -190418.3306 -155617.8429 299.4434 -48.5083 -18.5137 562185.3845 1.1862 1.1288 LDB: ============= START OF LOAD BALANCING ============== 6613.15 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6613.15 LDB: =============== DONE WITH MIGRATION ================ 6613.15 LDB: ============= START OF LOAD BALANCING ============== 6613.4 LDB: Largest compute 5785 load 0.024208 is 20.2% of average load 0.119626 LDB: Average compute 0.001359 is 1.1% of average load 0.119626 LDB: TIME 6613.41 LOAD: AVG 0.119626 MAX 0.166535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.129 MB LDB: TIME 6613.41 LOAD: AVG 0.119626 MAX 0.166535 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.332 MB LDB: TIME 6613.41 LOAD: AVG 0.119626 MAX 0.166535 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.332 MB LDB: ============== END OF LOAD BALANCING =============== 6613.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6613.41 PRESSURE: 2533000 150.042 99.7071 55.1393 99.7069 -207.39 38.4549 55.1393 38.454 -42.614 GPRESSURE: 2533000 134.744 90.4056 77.6318 42.1866 -118.422 28.4317 97.8492 -2.72127 -24.872 PRESSAVG: 2533000 2.21489 -13.4376 8.53027 -13.4377 -11.6605 22.4436 8.53026 22.4436 5.52799 GPRESSAVG: 2533000 2.0979 -13.2033 7.93549 -13.6717 -11.4374 22.8942 8.61246 21.9767 5.42746 TIMING: 2533000 CPU: 6611.7, 0.00257442/step Wall: 6611.7, 0.00257442/step, 5.33978 hours remaining, 205.835938 MB of memory in use. ENERGY: 2533000 655.9770 1939.5094 1884.0787 94.3402 -213354.3969 18405.5512 0.0000 0.0000 34571.5436 -155803.3967 299.2885 -190374.9403 -155709.2655 299.2289 -33.3205 -2.8503 562235.5690 -1.3059 -1.3040 PRESSURE: 2534000 -15.5473 105.792 4.2187 105.793 -174.934 0.596144 4.21744 0.595541 104.582 GPRESSURE: 2534000 90.0231 121.169 9.81524 127.58 -199.82 -4.88951 -64.6017 -76.2231 129.58 PRESSAVG: 2534000 20.3818 20.2638 7.35786 20.2638 6.95651 -6.54664 7.35787 -6.54663 -7.35469 GPRESSAVG: 2534000 20.5341 20.4476 7.63099 20.4436 6.686 -6.53894 7.04542 -6.24569 -7.17608 TIMING: 2534000 CPU: 6614.26, 0.00255865/step Wall: 6614.26, 0.00255865/step, 5.30636 hours remaining, 205.835938 MB of memory in use. ENERGY: 2534000 667.7922 1893.4049 1826.3471 106.4151 -213035.4160 18215.1469 0.0000 0.0000 34600.1390 -155726.1708 299.5361 -190326.3098 -155628.3599 299.2519 -28.6330 6.5944 562311.2768 6.6612 6.6813 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2535000 WRITING COORDINATES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2535000 -85.7193 -18.5448 -155.348 -18.5436 -119.262 16.0797 -155.347 16.0808 -279.311 GPRESSURE: 2535000 -88.511 4.3061 -174.68 -66.8033 -73.885 18.4417 -84.1261 59.8551 -226.228 PRESSAVG: 2535000 6.58063 -1.58886 -1.36223 -1.58888 -6.50374 6.93096 -1.3622 6.93094 11.0688 GPRESSAVG: 2535000 6.47898 -1.62691 -0.972289 -1.69422 -6.4661 6.76199 -1.75791 6.81976 10.9564 TIMING: 2535000 CPU: 6616.86, 0.00259911/step Wall: 6616.86, 0.00259911/step, 5.38955 hours remaining, 205.835938 MB of memory in use. ENERGY: 2535000 645.8846 1893.2720 1831.9356 103.7188 -212986.0623 18104.2971 0.0000 0.0000 34412.4290 -155994.5253 297.9110 -190406.9543 -155896.8996 298.8788 -161.4307 -129.5412 562416.8521 3.7152 3.6564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2535000 WRITING VELOCITIES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2536000 183.398 6.00583 -180.223 6.00525 85.9216 -33.1685 -180.224 -33.1687 305.997 GPRESSURE: 2536000 162.956 36.6028 -50.2599 -8.54634 156.962 -60.0297 -264.696 -79.5995 349.653 PRESSAVG: 2536000 18.7711 -9.94575 -44.9513 -9.94577 6.90411 13.6829 -44.9513 13.6828 -10.7031 GPRESSAVG: 2536000 18.7929 -9.92074 -45.4579 -10.0641 6.89364 13.5527 -44.56 13.4021 -10.9263 TIMING: 2536000 CPU: 6619.43, 0.00256719/step Wall: 6619.43, 0.00256719/step, 5.32264 hours remaining, 205.835938 MB of memory in use. ENERGY: 2536000 624.6637 1958.9919 1837.8002 110.9946 -212895.6228 18238.1568 0.0000 0.0000 34517.8776 -155607.1380 298.8239 -190125.0156 -155513.6449 299.2965 191.7720 223.1904 559745.9911 4.9907 4.9201 LDB: ============= START OF LOAD BALANCING ============== 6623.44 LDB: ============== END OF LOAD BALANCING =============== 6623.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6623.44 LDB: ============= START OF LOAD BALANCING ============== 6623.7 LDB: Largest compute 5785 load 0.024683 is 20.6% of average load 0.119589 LDB: Average compute 0.001358 is 1.1% of average load 0.119589 LDB: TIME 6623.71 LOAD: AVG 0.119589 MAX 0.166732 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.336 MB LDB: TIME 6623.71 LOAD: AVG 0.119589 MAX 0.166732 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.543 MB LDB: TIME 6623.71 LOAD: AVG 0.119589 MAX 0.166732 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.543 MB LDB: ============== END OF LOAD BALANCING =============== 6623.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6623.71 PRESSURE: 2537000 179.679 29.1252 -72.8389 29.1248 -223.522 -44.4305 -72.8392 -44.4302 -218.58 GPRESSURE: 2537000 146.133 -48.4324 -125.614 -9.15382 -134.044 -35.616 -92.2978 -65.879 -161.457 PRESSAVG: 2537000 -3.5418 -10.3947 -18.6644 -10.3948 24.9709 15.101 -18.6644 15.101 -2.91449 GPRESSAVG: 2537000 -3.29298 -10.7453 -18.5417 -10.3161 24.8919 15.3358 -18.3146 15.4979 -3.02465 TIMING: 2537000 CPU: 6621.99, 0.0025667/step Wall: 6621.99, 0.0025667/step, 5.3209 hours remaining, 206.167969 MB of memory in use. ENERGY: 2537000 637.9834 1820.3481 1846.5299 108.7344 -212388.8940 17900.1287 0.0000 0.0000 34521.1837 -155553.9859 298.8525 -190075.1696 -155460.6802 299.4988 -87.4743 -49.7893 562287.0822 6.1715 6.1914 PRESSURE: 2538000 -22.9706 50.2988 101.969 50.2992 -204.353 29.204 101.968 29.2034 -104.69 GPRESSURE: 2538000 -17.5791 100.143 146.439 33.2064 -129.514 65.7533 124.957 -90.344 -93.4498 PRESSAVG: 2538000 17.7098 19.0615 21.5085 19.0615 9.48726 -14.3983 21.5085 -14.3983 -6.28109 GPRESSAVG: 2538000 17.7354 19.4703 21.5453 18.9932 9.49756 -14.5182 21.0432 -14.6587 -6.02953 TIMING: 2538000 CPU: 6624.55, 0.00256012/step Wall: 6624.55, 0.00256012/step, 5.30657 hours remaining, 206.371094 MB of memory in use. ENERGY: 2538000 633.5005 1904.1953 1851.7287 102.8521 -212836.7098 18027.9451 0.0000 0.0000 34613.9189 -155702.5691 299.6554 -190316.4880 -155602.4219 299.6199 -110.6712 -80.1810 563346.7550 6.9720 7.0678 PRESSURE: 2539000 -102.55 -54.5958 -13.191 -54.5954 35.1353 28.3712 -13.1915 28.3705 -164.232 GPRESSURE: 2539000 -27.1514 -120.554 -14.0937 -85.2423 58.1501 51.1616 -132.146 19.4257 -170.854 PRESSAVG: 2539000 -16.2722 19.1455 -1.83018 19.1455 2.23717 12.2792 -1.8302 12.2791 -0.785943 GPRESSAVG: 2539000 -16.2527 19.0061 -1.94637 19.2279 2.44652 11.7812 -1.61399 12.4958 -0.91736 TIMING: 2539000 CPU: 6627.11, 0.00256026/step Wall: 6627.11, 0.00256026/step, 5.30614 hours remaining, 206.507812 MB of memory in use. ENERGY: 2539000 628.0818 1878.9078 1850.7019 116.6629 -213071.8308 18192.7000 0.0000 0.0000 34532.7901 -155871.9864 298.9530 -190404.7765 -155775.1862 298.8487 -77.2156 -46.6186 561970.8977 -4.9403 -4.9078 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2540000 WRITING COORDINATES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2540000 -182.777 106.155 -73.4493 106.155 21.9769 -2.57836 -73.4474 -2.57763 -260.49 GPRESSURE: 2540000 -159.987 75.9055 -102.67 103.908 90.037 17.4946 -76.5443 -54.3 -240.357 PRESSAVG: 2540000 -15.7171 -1.06781 -26.7553 -1.06779 23.4188 18.0472 -26.7553 18.0472 14.215 GPRESSAVG: 2540000 -15.8616 -0.878191 -26.9894 -1.59484 23.3348 18.2993 -26.5212 17.9357 14.1473 TIMING: 2540000 CPU: 6629.69, 0.00257041/step Wall: 6629.69, 0.00257041/step, 5.32646 hours remaining, 206.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540000 638.1764 1873.3580 1838.9692 103.3247 -213085.8062 18091.7037 0.0000 0.0000 34556.3700 -155983.9043 299.1572 -190540.2743 -155892.2236 298.3326 -140.4302 -103.4355 562230.6851 7.3056 7.2069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2540000 WRITING VELOCITIES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6633.71 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6633.71 LDB: =============== DONE WITH MIGRATION ================ 6633.71 LDB: ============= START OF LOAD BALANCING ============== 6633.97 LDB: Largest compute 5785 load 0.023437 is 19.6% of average load 0.119616 LDB: Average compute 0.001359 is 1.1% of average load 0.119616 LDB: TIME 6633.97 LOAD: AVG 0.119616 MAX 0.166527 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.863 MB LDB: TIME 6633.97 LOAD: AVG 0.119616 MAX 0.166527 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.863 MB LDB: TIME 6633.97 LOAD: AVG 0.119616 MAX 0.166527 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.863 MB LDB: ============== END OF LOAD BALANCING =============== 6633.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6633.98 PRESSURE: 2541000 118.657 146.104 -291.013 146.104 -24.8777 84.9773 -291.013 84.9766 -31.5156 GPRESSURE: 2541000 179.561 145.565 -240.785 162.867 -55.4809 144.308 -226.536 78.592 49.3165 PRESSAVG: 2541000 19.5774 2.39705 -3.88255 2.39705 -13.4236 16.8331 -3.88255 16.8331 0.936536 GPRESSAVG: 2541000 19.9951 2.41767 -3.51894 2.64045 -13.8863 16.6799 -4.15662 16.7706 0.792156 TIMING: 2541000 CPU: 6632.27, 0.00258123/step Wall: 6632.27, 0.00258123/step, 5.34817 hours remaining, 206.125000 MB of memory in use. ENERGY: 2541000 657.0747 1850.9027 1824.0248 116.4414 -213194.9094 18304.8251 0.0000 0.0000 34611.7190 -155829.9217 299.6363 -190441.6407 -155736.9480 299.1625 20.7544 57.7987 560679.1462 2.3635 2.3003 PRESSURE: 2542000 -246.91 -26.4132 39.1769 -26.4119 -7.0335 -194.046 39.1766 -194.046 -48.4132 GPRESSURE: 2542000 -258.097 -42.5492 35.9884 -76.8595 68.2925 -106.009 35.4094 -161.169 -7.65903 PRESSAVG: 2542000 12.7145 15.719 -12.58 15.719 30.5486 13.7961 -12.58 13.7961 -25.5434 GPRESSAVG: 2542000 12.579 15.924 -12.285 15.8581 30.8194 13.8434 -12.7798 14.0331 -25.5027 TIMING: 2542000 CPU: 6634.83, 0.00256196/step Wall: 6634.83, 0.00256196/step, 5.30752 hours remaining, 206.328125 MB of memory in use. ENERGY: 2542000 644.9572 1829.7009 1810.0548 97.6171 -213001.0740 18096.5464 0.0000 0.0000 34591.6013 -155930.5962 299.4622 -190522.1975 -155835.0242 298.2333 -100.7856 -65.8213 563063.1932 5.9066 5.9652 PRESSURE: 2543000 -387.438 -38.6951 -145.515 -38.6941 -376.734 129.516 -145.514 129.516 -387.76 GPRESSURE: 2543000 -412.066 1.78311 -115.316 -66.0033 -262.82 159.015 -149.587 103.997 -373.396 PRESSAVG: 2543000 -2.25032 -24.3855 6.43707 -24.3855 19.9584 3.91666 6.43705 3.91665 0.544054 GPRESSAVG: 2543000 -2.51846 -24.4741 6.23372 -24.1007 20.3858 3.92458 6.32361 3.91985 0.460714 TIMING: 2543000 CPU: 6637.39, 0.00256051/step Wall: 6637.39, 0.00256051/step, 5.30382 hours remaining, 206.328125 MB of memory in use. ENERGY: 2543000 625.6394 1846.4137 1821.5370 107.4380 -212385.5113 17580.3983 0.0000 0.0000 34263.6703 -156140.4145 296.6232 -190404.0849 -156042.5370 298.1105 -383.9774 -349.4275 561806.5463 6.0840 6.1094 PRESSURE: 2544000 -8.94806 -33.2765 -185.9 -33.276 -145.397 103.792 -185.9 103.792 176.777 GPRESSURE: 2544000 70.0909 25.8506 -242.151 5.78039 -137.813 29.5447 -163.121 78.815 192.024 PRESSAVG: 2544000 30.2423 -24.7315 -38.5836 -24.7315 10.7883 -13.4291 -38.5836 -13.4291 -32.3843 GPRESSAVG: 2544000 30.6445 -25.0638 -38.2376 -25.0203 10.5208 -13.3141 -38.8871 -13.7488 -32.5322 TIMING: 2544000 CPU: 6639.95, 0.00255681/step Wall: 6639.95, 0.00255681/step, 5.29544 hours remaining, 206.328125 MB of memory in use. ENERGY: 2544000 671.5231 1860.6299 1818.7540 106.6462 -213204.5207 18317.6790 0.0000 0.0000 34613.4969 -155815.7917 299.6517 -190429.2886 -155717.2825 298.6318 7.4775 41.4341 561566.3409 2.8821 2.8777 LDB: ============= START OF LOAD BALANCING ============== 6643.96 LDB: ============== END OF LOAD BALANCING =============== 6643.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6643.96 LDB: ============= START OF LOAD BALANCING ============== 6644.22 LDB: Largest compute 5786 load 0.021899 is 18.3% of average load 0.119638 LDB: Average compute 0.001350 is 1.1% of average load 0.119638 LDB: TIME 6644.22 LOAD: AVG 0.119638 MAX 0.165075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.957 MB LDB: TIME 6644.22 LOAD: AVG 0.119638 MAX 0.165075 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.16 MB LDB: TIME 6644.22 LOAD: AVG 0.119638 MAX 0.165075 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.16 MB LDB: ============== END OF LOAD BALANCING =============== 6644.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6644.23 PRESSURE: 2545000 -74.8359 -52.6133 -55.6546 -52.613 28.6855 -33.3583 -55.6543 -33.3586 -198.497 GPRESSURE: 2545000 -16.1991 -3.1351 22.2683 -64.0723 32.903 1.57364 -92.1002 -23.7378 -167.53 PRESSAVG: 2545000 -3.37806 1.4095 -0.0894609 1.40948 -6.23169 -4.14398 -0.0894468 -4.144 20.5373 GPRESSAVG: 2545000 -3.60593 1.75287 0.0694707 1.52333 -6.15223 -3.86338 0.229611 -4.07799 20.58 TIMING: 2545000 CPU: 6642.52, 0.00256999/step Wall: 6642.52, 0.00256999/step, 5.32202 hours remaining, 205.292969 MB of memory in use. ENERGY: 2545000 652.0339 1936.5152 1835.0455 117.1120 -212760.6742 18018.3671 0.0000 0.0000 34510.0093 -155691.5912 298.7558 -190201.6005 -155599.4658 298.9304 -81.5490 -50.2754 561506.6210 3.6425 3.6073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2545000 WRITING VELOCITIES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2545000 WRITING COORDINATES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2546000 -155.926 86.3525 194.484 86.3504 157.714 -98.9 194.486 -98.8998 -63.7082 GPRESSURE: 2546000 -82.1327 92.7349 156.851 58.6225 140.391 -71.3444 205.183 -149.532 -11.7131 PRESSAVG: 2546000 -8.00851 -0.915555 1.04407 -0.915566 24.5778 -37.603 1.04403 -37.603 -5.44242 GPRESSAVG: 2546000 -7.97578 -1.14208 0.767233 -1.36925 24.4298 -37.6884 0.539386 -37.854 -5.29017 TIMING: 2546000 CPU: 6645.16, 0.00264317/step Wall: 6645.16, 0.00264317/step, 5.47282 hours remaining, 205.292969 MB of memory in use. ENERGY: 2546000 673.6218 1911.7108 1826.1222 114.0218 -213057.2556 18233.3214 0.0000 0.0000 34478.3812 -155820.0765 298.4820 -190298.4577 -155724.5741 299.0658 -20.6400 15.5151 562551.5208 3.7090 3.7213 PRESSURE: 2547000 19.7105 6.58198 -37.9493 6.58244 -352.157 -112.69 -37.9494 -112.691 -238.676 GPRESSURE: 2547000 26.7242 -68.0837 39.3957 11.5314 -321.463 -46.8315 -115.55 -128.02 -175.832 PRESSAVG: 2547000 -12.9961 0.722753 -5.02816 0.722747 18.4337 -16.8443 -5.02815 -16.8443 -4.15335 GPRESSAVG: 2547000 -13.1441 0.784905 -4.64607 1.22088 18.3451 -16.4576 -4.74751 -17.2914 -4.02713 TIMING: 2547000 CPU: 6647.73, 0.00256865/step Wall: 6647.73, 0.00256865/step, 5.31782 hours remaining, 205.292969 MB of memory in use. ENERGY: 2547000 634.6310 1870.6279 1829.5758 115.1309 -212689.6719 17869.3420 0.0000 0.0000 34517.4828 -155852.8815 298.8205 -190370.3644 -155756.4962 298.2736 -190.3741 -156.8568 563634.2291 0.4281 0.3913 PRESSURE: 2548000 111.398 -77.688 32.0255 -77.6904 -13.9904 -42.4052 32.0251 -42.4064 30.8353 GPRESSURE: 2548000 121.831 -77.2288 43.2977 -56.6193 -24.4144 -27.9831 68.3915 -62.5213 130.732 PRESSAVG: 2548000 46.344 -26.5745 -18.0114 -26.5745 -39.781 -32.113 -18.0114 -32.113 -5.73562 GPRESSAVG: 2548000 46.359 -26.7318 -18.4075 -26.5989 -39.5729 -32.643 -17.6107 -31.2304 -6.14244 TIMING: 2548000 CPU: 6650.29, 0.00256303/step Wall: 6650.29, 0.00256303/step, 5.30547 hours remaining, 205.359375 MB of memory in use. ENERGY: 2548000 618.4281 1883.1756 1883.4462 112.6340 -213059.5837 18272.9230 0.0000 0.0000 34530.3856 -155758.5912 298.9322 -190288.9768 -155672.4389 299.0848 42.7477 76.0494 562755.5690 0.2758 0.2146 LDB: ============= START OF LOAD BALANCING ============== 6654.31 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6654.31 LDB: =============== DONE WITH MIGRATION ================ 6654.31 LDB: ============= START OF LOAD BALANCING ============== 6654.56 LDB: Largest compute 5786 load 0.024011 is 20.1% of average load 0.119544 LDB: Average compute 0.001348 is 1.1% of average load 0.119544 LDB: TIME 6654.57 LOAD: AVG 0.119544 MAX 0.167397 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.723 MB LDB: TIME 6654.57 LOAD: AVG 0.119544 MAX 0.167397 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: TIME 6654.57 LOAD: AVG 0.119544 MAX 0.167397 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6654.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6654.57 PRESSURE: 2549000 219.976 24.4591 -9.14099 24.4593 105.039 -20.0262 -9.14064 -20.0275 184.702 GPRESSURE: 2549000 297.51 49.8303 -99.8113 33.7156 157.373 -36.6602 -92.3828 -62.3129 145.612 PRESSAVG: 2549000 16.5504 5.0903 -13.2122 5.09028 -23.8877 3.93207 -13.2122 3.93201 8.96775 GPRESSAVG: 2549000 16.7847 5.11492 -12.7213 4.57832 -23.9382 4.04538 -14.0434 3.85612 8.95014 TIMING: 2549000 CPU: 6652.86, 0.00256976/step Wall: 6652.86, 0.00256976/step, 5.31868 hours remaining, 205.031250 MB of memory in use. ENERGY: 2549000 609.9205 1868.6081 1832.3503 101.6409 -213315.6694 18560.8910 0.0000 0.0000 34526.1019 -155816.1568 298.8951 -190342.2587 -155723.0962 299.0336 169.9057 200.1651 560968.8175 0.5435 0.5989 PRESSURE: 2550000 192.654 -49.9444 -79.8775 -49.9431 -44.0852 -65.4688 -79.8776 -65.4686 108.537 GPRESSURE: 2550000 210.617 -16.8296 -59.9323 -81.422 1.88918 -113.911 -2.14217 -24.0942 134.117 PRESSAVG: 2550000 -10.7692 25.5612 27.6994 25.5611 -9.69393 -9.89791 27.6994 -9.89793 10.2304 GPRESSAVG: 2550000 -10.9946 25.6118 27.0703 26.1854 -9.86375 -10.1715 28.1292 -10.0144 10.6052 TIMING: 2550000 CPU: 6655.42, 0.00255969/step Wall: 6655.42, 0.00255969/step, 5.29714 hours remaining, 205.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2550000 640.2239 1871.9227 1828.0797 95.1070 -212660.6379 18038.6143 0.0000 0.0000 34650.6633 -155536.0270 299.9735 -190186.6904 -155441.0780 299.1149 85.7019 115.5411 561993.0690 -3.4109 -3.4177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2550000 WRITING COORDINATES TO RESTART FILE AT STEP 2550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2551000 85.9659 55.1333 -125.232 55.1325 124.809 80.6492 -125.232 80.649 -30.3547 GPRESSURE: 2551000 78.8575 58.8253 -88.5551 83.473 180.214 117.814 -159.834 61.2437 12.1007 PRESSAVG: 2551000 -0.111993 8.31191 2.97277 8.31191 -6.85524 13.2888 2.97278 13.2888 13.4376 GPRESSAVG: 2551000 -0.133821 8.52024 2.83695 7.97198 -6.44853 13.4056 3.45061 13.1357 13.1936 TIMING: 2551000 CPU: 6658.03, 0.00260582/step Wall: 6658.03, 0.00260582/step, 5.39188 hours remaining, 205.304688 MB of memory in use. ENERGY: 2551000 619.4231 1882.3906 1826.7431 101.4704 -213156.1396 18256.2701 0.0000 0.0000 34713.4670 -155756.3754 300.5172 -190469.8424 -155659.1745 299.5986 60.1400 90.3908 561337.6981 2.1568 2.2038 PRESSURE: 2552000 -268.874 -1.32081 -24.913 -1.3219 -24.1406 102.616 -24.9128 102.616 -66.1612 GPRESSURE: 2552000 -213.355 -25.5126 -43.7248 -0.805696 -2.3315 160.241 17.8185 129 -54.7004 PRESSAVG: 2552000 -43.3788 -5.08742 16.3544 -5.08742 11.0012 4.07385 16.3545 4.07384 39.3615 GPRESSAVG: 2552000 -43.2091 -6.03146 16.6592 -4.58933 10.7587 4.5842 15.9592 3.92339 39.7028 TIMING: 2552000 CPU: 6660.58, 0.00255801/step Wall: 6660.58, 0.00255801/step, 5.29223 hours remaining, 205.304688 MB of memory in use. ENERGY: 2552000 666.2995 1888.4922 1832.5637 121.3269 -213146.7874 18327.4835 0.0000 0.0000 34567.8800 -155742.7416 299.2568 -190310.6217 -155641.1331 298.6257 -119.7252 -90.1288 562874.2768 2.3279 2.4175 LDB: ============= START OF LOAD BALANCING ============== 6664.6 LDB: ============== END OF LOAD BALANCING =============== 6664.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6664.61 LDB: ============= START OF LOAD BALANCING ============== 6664.86 LDB: Largest compute 5786 load 0.023208 is 19.4% of average load 0.119558 LDB: Average compute 0.001350 is 1.1% of average load 0.119558 LDB: TIME 6664.87 LOAD: AVG 0.119558 MAX 0.167491 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.383 MB LDB: TIME 6664.87 LOAD: AVG 0.119558 MAX 0.167491 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.586 MB LDB: TIME 6664.87 LOAD: AVG 0.119558 MAX 0.167491 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6664.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6664.87 PRESSURE: 2553000 -83.1629 59.2443 -53.3825 59.245 48.8488 220.52 -53.3816 220.52 13.6035 GPRESSURE: 2553000 -78.5658 77.3198 -38.4515 71.3701 85.3022 205.171 -19.2791 215.689 70.4096 PRESSAVG: 2553000 -39.5877 -6.51119 11.0064 -6.51122 25.9174 4.93676 11.0063 4.93673 19.2759 GPRESSAVG: 2553000 -39.1479 -5.88165 11.0254 -6.57095 25.8054 4.25464 10.8576 5.6924 19.246 TIMING: 2553000 CPU: 6663.16, 0.00257672/step Wall: 6663.16, 0.00257672/step, 5.33023 hours remaining, 205.214844 MB of memory in use. ENERGY: 2553000 607.3206 1898.1296 1822.1110 113.1762 -212087.7613 17642.8151 0.0000 0.0000 34409.6140 -155594.5947 297.8867 -190004.2087 -155504.3285 299.4064 -6.9035 25.7153 561434.5222 1.8685 1.9678 PRESSURE: 2554000 -31.6485 66.6991 32.9715 66.6982 66.1944 267.118 32.9704 267.118 -23.8459 GPRESSURE: 2554000 43.9949 -33.9045 61.2167 139.914 117.533 274.68 -12.4921 235.875 -58.8689 PRESSAVG: 2554000 -18.5807 18.5011 -20.9194 18.5011 13.9493 30.3215 -20.9194 30.3215 20.8036 GPRESSAVG: 2554000 -18.5461 18.2549 -20.9764 18.7707 13.8178 30.2663 -20.9443 29.9407 20.8765 TIMING: 2554000 CPU: 6665.72, 0.00255935/step Wall: 6665.72, 0.00255935/step, 5.2936 hours remaining, 205.214844 MB of memory in use. ENERGY: 2554000 588.6515 1878.4221 1816.6468 100.2326 -212223.5799 17886.8530 0.0000 0.0000 34586.0237 -155366.7502 299.4139 -189952.7739 -155269.0182 300.1363 3.5667 34.2196 562835.7460 5.3907 5.3828 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2555000 WRITING COORDINATES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2555000 -122.583 7.91411 292.402 7.9129 33.7322 116.407 292.403 116.407 -216.897 GPRESSURE: 2555000 -54.8324 34.7799 243.414 -37.064 64.963 49.2965 234.742 110.958 -221.504 PRESSAVG: 2555000 19.5831 -14.5527 3.17238 -14.5527 -10.8066 12.14 3.17243 12.14 0.30243 GPRESSAVG: 2555000 19.5179 -14.7709 3.13524 -14.7386 -10.6902 12.428 2.9674 11.9768 0.06596 TIMING: 2555000 CPU: 6668.3, 0.00258006/step Wall: 6668.3, 0.00258006/step, 5.3357 hours remaining, 205.214844 MB of memory in use. ENERGY: 2555000 659.9129 1901.3908 1830.8404 106.3300 -212804.1680 18001.5126 0.0000 0.0000 34796.9793 -155507.2021 301.2401 -190304.1814 -155422.1473 300.3972 -101.9159 -70.4580 562244.0893 3.0263 2.9645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2555000 PRESSURE: 2556000 -194.815 1.46666 -42.0524 1.46585 -218.059 36.1451 -42.0517 36.1441 -216.037 GPRESSURE: 2556000 -209.427 48.1684 41.5291 -57.2935 -180.451 3.12287 -96.8784 136.054 -139.151 PRESSAVG: 2556000 34.392 4.78732 3.77138 4.78732 -44.3872 -39.2936 3.77139 -39.2936 15.691 GPRESSAVG: 2556000 34.3839 5.07503 3.60771 4.53383 -44.4744 -39.6784 4.07086 -39.2445 15.9283 TIMING: 2556000 CPU: 6670.86, 0.00256122/step Wall: 6670.86, 0.00256122/step, 5.29603 hours remaining, 205.214844 MB of memory in use. ENERGY: 2556000 633.1005 1870.4289 1848.8668 104.5624 -212584.7173 17756.6803 0.0000 0.0000 34567.8668 -155803.2116 299.2567 -190371.0784 -155712.2227 299.6839 -209.6366 -176.3430 562496.0720 1.8986 1.9459 LDB: ============= START OF LOAD BALANCING ============== 6674.88 LDB: ============== END OF LOAD BALANCING =============== 6674.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6674.88 LDB: ============= START OF LOAD BALANCING ============== 6675.14 LDB: Largest compute 5786 load 0.022593 is 18.9% of average load 0.119732 LDB: Average compute 0.001350 is 1.1% of average load 0.119732 LDB: TIME 6675.14 LOAD: AVG 0.119732 MAX 0.166607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.785 MB LDB: TIME 6675.14 LOAD: AVG 0.119732 MAX 0.166607 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.785 MB LDB: TIME 6675.14 LOAD: AVG 0.119732 MAX 0.166607 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.785 MB LDB: ============== END OF LOAD BALANCING =============== 6675.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6675.15 PRESSURE: 2557000 174.422 -42.3333 -41.0092 -42.3338 -118.807 -18.4087 -41.0097 -18.4081 -99.8467 GPRESSURE: 2557000 131.613 41.2643 33.9067 -16.0905 -75.2476 9.22522 -70.5273 -52.2876 -5.02841 PRESSAVG: 2557000 10.347 -4.36472 -11.0394 -4.36475 -8.17002 -5.83257 -11.0394 -5.83258 10.6325 GPRESSAVG: 2557000 10.4384 -4.55747 -11.0263 -3.55756 -8.18093 -5.75171 -11.5392 -5.79375 10.5451 TIMING: 2557000 CPU: 6673.44, 0.00257776/step Wall: 6673.44, 0.00257776/step, 5.32951 hours remaining, 204.695312 MB of memory in use. ENERGY: 2557000 613.5248 1889.4888 1847.5388 112.1916 -212605.6322 18142.2722 0.0000 0.0000 34366.2791 -155634.3369 297.5115 -190000.6160 -155539.1168 298.9094 -14.7440 17.1123 563213.5333 4.2698 4.2675 PRESSURE: 2558000 -118.738 97.0333 -32.546 97.0326 29.7521 -49.1725 -32.546 -49.1725 8.39991 GPRESSURE: 2558000 -107.524 85.8594 -58.3073 90.8725 70.8297 25.4295 -4.51312 -85.5134 59.5787 PRESSAVG: 2558000 -36.4974 -25.1673 -9.97238 -25.1673 32.7665 -28.8688 -9.97239 -28.8688 8.65287 GPRESSAVG: 2558000 -36.4294 -24.8446 -10.1718 -25.3982 32.669 -28.7963 -9.75795 -28.7575 8.62518 TIMING: 2558000 CPU: 6676, 0.00256368/step Wall: 6676, 0.00256368/step, 5.29969 hours remaining, 204.898438 MB of memory in use. ENERGY: 2558000 642.6607 1865.6185 1849.0140 111.0682 -212813.4700 18114.2594 0.0000 0.0000 34618.1543 -155612.6950 299.6920 -190230.8493 -155510.9810 299.9970 -26.8619 7.6281 563223.4402 1.6407 1.6216 PRESSURE: 2559000 -110.503 1.13772 66.1018 1.13809 -155.947 -71.9346 66.102 -71.9355 -225.99 GPRESSURE: 2559000 -119.731 -18.496 55.2831 -0.942428 -87.7312 -87.8273 -2.91039 -56.3225 -181.446 PRESSAVG: 2559000 1.24795 -3.48327 -20.7563 -3.48325 -26.4103 35.4239 -20.7563 35.424 35.6484 GPRESSAVG: 2559000 1.30441 -3.88485 -20.6072 -3.35111 -26.3036 35.3361 -20.3196 35.7167 35.3098 TIMING: 2559000 CPU: 6678.57, 0.00256275/step Wall: 6678.57, 0.00256275/step, 5.29707 hours remaining, 204.898438 MB of memory in use. ENERGY: 2559000 623.5406 1830.6473 1867.9684 112.3614 -212880.6488 18137.2101 0.0000 0.0000 34314.7173 -155994.2037 297.0651 -190308.9211 -155907.0575 299.2586 -164.1466 -129.6359 564565.3668 3.4954 3.4369 PRESSURE: 2560000 232.151 -212.174 -17.7527 -212.173 230.354 -21.3542 -17.7529 -21.3538 230.645 GPRESSURE: 2560000 240.149 -129.572 -33.5009 -244.945 280.194 -32.8727 -43.3218 -14.0166 271.102 PRESSAVG: 2560000 0.767196 -16.3733 7.13724 -16.3733 30.4449 1.06796 7.13726 1.06797 -24.1705 GPRESSAVG: 2560000 0.354361 -15.8213 6.9898 -17.0013 30.629 0.970532 7.14429 0.967983 -24.0441 TIMING: 2560000 CPU: 6681.12, 0.00255483/step Wall: 6681.12, 0.00255483/step, 5.27997 hours remaining, 204.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560000 623.4862 1875.7878 1814.2345 110.3913 -213287.6753 18352.9303 0.0000 0.0000 34526.8067 -155984.0385 298.9012 -190510.8452 -155896.4992 297.6679 231.0502 263.8152 560842.6757 2.3472 2.3131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2560000 WRITING COORDINATES TO RESTART FILE AT STEP 2560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6685.21 LDB: ============== END OF LOAD BALANCING =============== 6685.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6685.21 LDB: ============= START OF LOAD BALANCING ============== 6685.47 LDB: Largest compute 5786 load 0.024754 is 20.7% of average load 0.119656 LDB: Average compute 0.001356 is 1.1% of average load 0.119656 LDB: TIME 6685.48 LOAD: AVG 0.119656 MAX 0.162914 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.309 MB LDB: TIME 6685.48 LOAD: AVG 0.119656 MAX 0.162914 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.312 MB LDB: TIME 6685.48 LOAD: AVG 0.119656 MAX 0.162914 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6685.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6685.48 PRESSURE: 2561000 -93.2346 -25.5613 -97.3742 -25.5613 -235.054 204.92 -97.3746 204.92 -49.7404 GPRESSURE: 2561000 -58.4636 -16.281 -40.1321 66.0184 -176.718 303.901 -113.524 201.824 -39.1992 PRESSAVG: 2561000 31.0256 3.73111 -3.62962 3.73113 4.12812 16.1595 -3.62962 16.1595 -19.089 GPRESSAVG: 2561000 31.2483 3.80869 -3.28762 4.28232 4.02369 16.2179 -3.96409 15.9955 -18.9856 TIMING: 2561000 CPU: 6683.77, 0.00265333/step Wall: 6683.77, 0.00265333/step, 5.48282 hours remaining, 205.859375 MB of memory in use. ENERGY: 2561000 646.0459 1874.9538 1846.4491 100.1612 -212733.1629 17943.1570 0.0000 0.0000 34389.0438 -155933.3522 297.7086 -190322.3959 -155840.8275 298.4430 -126.0098 -91.4603 561764.1495 5.3549 5.4288 PRESSURE: 2562000 266.158 114.837 164.563 114.838 154.631 27.3316 164.564 27.3288 116.926 GPRESSURE: 2562000 298.96 122.675 114.957 87.0296 183.517 47.6974 230.083 69.5059 159.473 PRESSAVG: 2562000 7.48408 -14.1007 -16.0447 -14.1006 -30.4958 24.0959 -16.0447 24.0959 34.2618 GPRESSAVG: 2562000 7.48874 -14.2815 -16.3135 -14.1776 -30.4485 23.696 -15.7087 24.4053 34.2039 TIMING: 2562000 CPU: 6686.34, 0.00256192/step Wall: 6686.34, 0.00256192/step, 5.29322 hours remaining, 205.925781 MB of memory in use. ENERGY: 2562000 624.6100 1836.3058 1839.2321 111.0628 -213664.4045 18603.1574 0.0000 0.0000 34659.8906 -155990.1457 300.0533 -190650.0363 -155891.4892 298.6202 179.2383 213.9835 561098.5620 3.7500 3.7481 PRESSURE: 2563000 6.66718 -17.6264 72.7025 -17.6272 -456.195 128.834 72.7016 128.833 -175.339 GPRESSURE: 2563000 62.1069 -19.3958 70.6789 9.88689 -399.485 99.6208 148.471 108.352 -174.53 PRESSAVG: 2563000 31.4264 -12.2913 -5.76798 -12.2913 -25.3142 14.9739 -5.76792 14.9739 -14.6475 GPRESSAVG: 2563000 31.0349 -12.4593 -5.68459 -12.5333 -25.0809 15.5363 -6.08576 15.1558 -14.4654 TIMING: 2563000 CPU: 6688.91, 0.00257067/step Wall: 6688.91, 0.00257067/step, 5.31057 hours remaining, 206.128906 MB of memory in use. ENERGY: 2563000 648.3789 1891.7794 1833.4085 116.7559 -212911.9353 17922.8546 0.0000 0.0000 34428.5217 -156070.2363 298.0504 -190498.7580 -155978.5211 298.4005 -208.2888 -170.6361 562651.0131 -2.8451 -2.8371 PRESSURE: 2564000 -82.5749 174.9 -41.1255 174.901 255.352 65.1755 -41.1249 65.1756 -1.01193 GPRESSURE: 2564000 -66.6655 211.129 -106.54 188.396 293.786 15.4809 -53.5484 76.2639 44.4695 PRESSAVG: 2564000 37.0709 -32.3031 1.71681 -32.3031 -5.45299 -4.3524 1.71682 -4.35238 -37.2254 GPRESSAVG: 2564000 37.0438 -31.9394 1.56516 -32.6452 -5.50871 -4.60614 1.73662 -5.02439 -37.0129 TIMING: 2564000 CPU: 6691.47, 0.00256086/step Wall: 6691.47, 0.00256086/step, 5.28961 hours remaining, 206.128906 MB of memory in use. ENERGY: 2564000 634.7027 1920.4261 1814.1902 102.9709 -213522.4602 18407.9461 0.0000 0.0000 34479.2642 -156162.9600 298.4896 -190642.2242 -156067.2695 297.8876 57.2550 90.5300 561493.9218 -1.8692 -1.8259 LDB: ============= START OF LOAD BALANCING ============== 6695.49 LDB: ============== END OF LOAD BALANCING =============== 6695.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6695.49 LDB: ============= START OF LOAD BALANCING ============== 6695.75 LDB: Largest compute 5786 load 0.023599 is 19.7% of average load 0.119557 LDB: Average compute 0.001361 is 1.1% of average load 0.119557 LDB: TIME 6695.75 LOAD: AVG 0.119557 MAX 0.162311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.93 MB LDB: TIME 6695.75 LOAD: AVG 0.119557 MAX 0.162311 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.934 MB LDB: TIME 6695.75 LOAD: AVG 0.119557 MAX 0.162311 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6695.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6695.76 PRESSURE: 2565000 192.721 -21.4438 172.188 -21.4447 -55.2282 -15.0959 172.188 -15.0955 321.922 GPRESSURE: 2565000 220.789 -70.6457 228.636 -8.14439 30.4018 -64.938 171.675 5.41641 294.533 PRESSAVG: 2565000 54.4356 25.9613 3.40247 25.9613 -19.9038 15.3955 3.40249 15.3955 10.3842 GPRESSAVG: 2565000 54.4465 25.83 3.04567 26.1242 -19.7704 15.5219 3.59358 15.7157 10.263 TIMING: 2565000 CPU: 6694.05, 0.00258336/step Wall: 6694.05, 0.00258336/step, 5.33536 hours remaining, 204.714844 MB of memory in use. ENERGY: 2565000 656.7119 1945.4462 1842.9962 106.1854 -213415.3861 18509.9186 0.0000 0.0000 34560.0918 -155794.0359 299.1894 -190354.1277 -155704.8787 298.7387 153.1380 181.9078 561384.1817 14.9720 14.9797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2565000 WRITING COORDINATES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2566000 -109.698 19.0538 -28.4986 19.0547 -85.6121 -59.4029 -28.4978 -59.4037 -322.125 GPRESSURE: 2566000 -19.7595 41.743 19.0484 6.44464 -89.0187 -79.3234 -107.231 -137.705 -329.363 PRESSAVG: 2566000 -9.36558 8.11453 6.65201 8.11452 46.7753 -1.49657 6.65204 -1.49663 -18.0119 GPRESSAVG: 2566000 -9.46369 7.82004 6.88184 8.54001 46.9714 -1.73365 6.21516 -1.5592 -17.9999 TIMING: 2566000 CPU: 6696.68, 0.0026275/step Wall: 6696.68, 0.0026275/step, 5.42579 hours remaining, 204.714844 MB of memory in use. ENERGY: 2566000 662.0132 1920.8618 1844.6983 105.2436 -212561.6494 17892.0448 0.0000 0.0000 34386.5336 -155750.2541 297.6869 -190136.7877 -155659.2819 299.0797 -172.4784 -146.0471 563386.4493 6.4660 6.5026 PRESSURE: 2567000 -50.5919 -64.8242 17.9142 -64.8231 20.7555 5.13589 17.9147 5.13462 -49.2334 GPRESSURE: 2567000 -41.8677 -58.2488 3.52532 -183.58 60.5603 -41.7615 20.4646 2.32389 13.4027 PRESSAVG: 2567000 -5.53495 -22.2068 -17.829 -22.2068 -2.83804 13.6132 -17.8291 13.6132 -7.13508 GPRESSAVG: 2567000 -5.35245 -21.9075 -17.8678 -22.4896 -2.83057 13.8169 -17.4975 13.8299 -7.10924 TIMING: 2567000 CPU: 6699.25, 0.00257418/step Wall: 6699.25, 0.00257418/step, 5.31496 hours remaining, 204.714844 MB of memory in use. ENERGY: 2567000 667.6229 1926.2267 1835.9511 99.4632 -213040.1580 18354.8022 0.0000 0.0000 34563.6669 -155592.4249 299.2203 -190156.0919 -155496.7776 299.1029 -26.3566 10.6984 563244.0120 -5.1694 -5.0974 PRESSURE: 2568000 -68.1732 -10.7508 41.3999 -10.7515 -51.2923 109.196 41.3996 109.197 -224.608 GPRESSURE: 2568000 -52.8731 -63.1508 97.5686 57.0333 -14.8904 134.062 99.6803 106.338 -187.431 PRESSAVG: 2568000 23.5581 -18.3775 -5.35385 -18.3775 13.6118 -4.77596 -5.35385 -4.77587 -32.2805 GPRESSAVG: 2568000 23.3936 -18.9871 -4.96565 -18.371 13.5732 -4.83722 -5.89164 -5.17317 -32.176 TIMING: 2568000 CPU: 6701.82, 0.00256334/step Wall: 6701.82, 0.00256334/step, 5.29187 hours remaining, 204.714844 MB of memory in use. ENERGY: 2568000 647.4902 1861.0165 1848.2052 111.5296 -212704.0152 18236.7382 0.0000 0.0000 34220.9729 -155778.0625 296.2536 -189999.0354 -155686.7865 298.7854 -114.6912 -85.0648 563644.8010 1.6298 1.5969 LDB: ============= START OF LOAD BALANCING ============== 6705.83 LDB: ============== END OF LOAD BALANCING =============== 6705.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6705.84 LDB: ============= START OF LOAD BALANCING ============== 6706.09 LDB: Largest compute 5786 load 0.025416 is 21.2% of average load 0.119645 LDB: Average compute 0.001364 is 1.1% of average load 0.119645 LDB: TIME 6706.1 LOAD: AVG 0.119645 MAX 0.164465 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.641 MB LDB: TIME 6706.1 LOAD: AVG 0.119645 MAX 0.164465 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.703 MB LDB: TIME 6706.1 LOAD: AVG 0.119645 MAX 0.164465 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.703 MB LDB: ============== END OF LOAD BALANCING =============== 6706.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6706.1 PRESSURE: 2569000 -171.374 46.9445 -47.2304 46.9445 192.705 -22.2673 -47.2307 -22.2683 -183.723 GPRESSURE: 2569000 -112.975 83.6579 -82.0388 25.8911 227.494 -51.1182 -28.5372 32.1916 -160.471 PRESSAVG: 2569000 6.54416 21.702 15.2995 21.7019 25.8119 -4.21553 15.2995 -4.21548 -34.2324 GPRESSAVG: 2569000 6.3909 22.006 15.024 21.6749 25.8443 -4.30248 15.5832 -4.09965 -34.043 TIMING: 2569000 CPU: 6704.39, 0.00257437/step Wall: 6704.39, 0.00257437/step, 5.31394 hours remaining, 205.871094 MB of memory in use. ENERGY: 2569000 647.4961 1853.0583 1843.4030 102.7657 -213142.7371 18225.2094 0.0000 0.0000 34660.3967 -155810.4079 300.0577 -190470.8046 -155715.2646 298.9288 -54.1308 -15.3173 562191.0393 -0.6254 -0.6026 PRESSURE: 2570000 -4.9954 -40.512 127.032 -40.5117 -20.8441 59.7839 127.032 59.7844 117.296 GPRESSURE: 2570000 18.3787 -106.412 135.388 17.8867 31.4924 98.5389 66.4068 -0.98834 135.725 PRESSAVG: 2570000 5.68734 18.0889 -19.0902 18.0889 7.40597 -20.9623 -19.0902 -20.9624 -6.90464 GPRESSAVG: 2570000 6.28816 17.7682 -19.1303 18.6769 7.00785 -20.8882 -19.2201 -20.9683 -7.03607 TIMING: 2570000 CPU: 6706.95, 0.00255686/step Wall: 6706.95, 0.00255686/step, 5.27708 hours remaining, 206.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570000 646.4671 1915.6441 1833.8080 112.4624 -212911.1596 18214.0588 0.0000 0.0000 34711.3510 -155477.3681 300.4988 -190188.7191 -155387.7002 299.5544 30.4854 61.8654 561212.9592 2.0629 2.0866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2570000 WRITING COORDINATES TO RESTART FILE AT STEP 2570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2571000 -165.325 52.4059 128.401 52.4055 201.098 119.89 128.401 119.89 -131.087 GPRESSURE: 2571000 -131.496 -44.5187 82.3569 122.215 226.631 141.776 131.031 43.3383 -85.27 PRESSAVG: 2571000 -7.18632 -7.93012 7.48611 -7.93011 -6.90706 -26.273 7.48609 -26.273 8.65408 GPRESSAVG: 2571000 -7.40006 -7.90628 7.77613 -8.22844 -6.54904 -26.3241 7.20647 -26.3898 8.81395 TIMING: 2571000 CPU: 6709.63, 0.0026873/step Wall: 6709.63, 0.0026873/step, 5.54555 hours remaining, 206.257812 MB of memory in use. ENERGY: 2571000 638.0450 1907.7694 1826.4430 107.6590 -212896.4174 18055.6490 0.0000 0.0000 34484.5535 -155876.2985 298.5354 -190360.8520 -155784.0219 299.3235 -31.7716 3.2880 562438.2361 -1.8131 -1.7117 PRESSURE: 2572000 86.2086 69.7908 119.501 69.7907 -106.585 -4.22041 119.5 -4.22066 -266.284 GPRESSURE: 2572000 91.5168 115.893 104.374 23.9607 -78.3197 -22.0076 29.402 11.8916 -196.151 PRESSAVG: 2572000 10.0253 15.655 -10.5108 15.655 7.4934 -0.680747 -10.5108 -0.68077 -8.02534 GPRESSAVG: 2572000 10.0077 15.5107 -10.8882 15.5637 7.35143 -0.513335 -10.0791 -0.466085 -7.90794 TIMING: 2572000 CPU: 6712.19, 0.0025577/step Wall: 6712.19, 0.0025577/step, 5.27738 hours remaining, 206.257812 MB of memory in use. ENERGY: 2572000 646.8560 1868.2130 1824.1219 109.4939 -212617.6301 18066.5242 0.0000 0.0000 34458.8261 -155643.5951 298.3127 -190102.4212 -155545.7237 299.3836 -95.5537 -60.9845 563220.9511 3.1644 3.1504 LDB: ============= START OF LOAD BALANCING ============== 6716.21 LDB: ============== END OF LOAD BALANCING =============== 6716.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6716.21 LDB: ============= START OF LOAD BALANCING ============== 6716.47 LDB: Largest compute 5786 load 0.023485 is 19.6% of average load 0.119623 LDB: Average compute 0.001360 is 1.1% of average load 0.119623 LDB: TIME 6716.47 LOAD: AVG 0.119623 MAX 0.166367 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.227 MB LDB: TIME 6716.47 LOAD: AVG 0.119623 MAX 0.166367 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.23 MB LDB: TIME 6716.47 LOAD: AVG 0.119623 MAX 0.166367 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.23 MB LDB: ============== END OF LOAD BALANCING =============== 6716.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6716.48 PRESSURE: 2573000 -202.949 181.111 -160.8 181.111 -271.602 -55.0711 -160.8 -55.0722 59.6491 GPRESSURE: 2573000 -190.514 71.0099 -148.896 194.302 -190.865 -78.8007 -100.571 -11.7066 66.69 PRESSAVG: 2573000 20.7657 3.93112 -30.0648 3.93108 -15.2844 -9.89863 -30.0648 -9.89862 -11.2852 GPRESSAVG: 2573000 20.7997 4.25757 -29.8733 3.81475 -15.514 -9.8289 -30.4458 -9.39184 -11.3629 TIMING: 2573000 CPU: 6714.76, 0.00257326/step Wall: 6714.76, 0.00257326/step, 5.30877 hours remaining, 204.898438 MB of memory in use. ENERGY: 2573000 650.0995 1896.1789 1856.1221 120.0616 -212484.8224 18076.7898 0.0000 0.0000 34643.4682 -155242.1024 299.9112 -189885.5706 -155148.9143 299.9636 -138.3004 -104.8963 565578.2383 -1.9346 -2.0257 PRESSURE: 2574000 -137.596 -43.3711 122.579 -43.3694 -158.194 26.8758 122.577 26.8769 57.2538 GPRESSURE: 2574000 -26.6065 -74.1882 196.35 -96.6209 -167.864 40.7156 115.236 17.6324 51.8743 PRESSAVG: 2574000 -5.42823 26.2629 12.4879 26.263 -3.2729 2.58181 12.4879 2.58182 9.42181 GPRESSAVG: 2574000 -5.74169 26.0797 12.6796 26.361 -3.15079 3.10908 12.466 1.95685 9.57798 TIMING: 2574000 CPU: 6717.33, 0.00256415/step Wall: 6717.33, 0.00256415/step, 5.28927 hours remaining, 204.898438 MB of memory in use. ENERGY: 2574000 628.1933 1915.8824 1828.3829 106.3612 -212626.5064 18088.1369 0.0000 0.0000 34744.0463 -155315.5035 300.7819 -190059.5498 -155214.1104 300.4222 -79.5123 -47.5319 563995.8359 0.2402 0.2285 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2575000 WRITING COORDINATES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2575000 -99.2094 86.6784 143.949 86.6787 166.992 169.898 143.948 169.897 4.36757 GPRESSURE: 2575000 -81.491 76.8655 141.38 35.0179 191.475 169.554 92.6643 117.853 52.1317 PRESSAVG: 2575000 -6.80109 7.46878 20.4224 7.46877 17.3836 -17.0545 20.4224 -17.0544 -1.85081 GPRESSAVG: 2575000 -6.7006 7.32461 20.3382 7.5767 17.5774 -17.2816 20.6319 -17.3235 -2.20236 TIMING: 2575000 CPU: 6719.97, 0.00264118/step Wall: 6719.97, 0.00264118/step, 5.44742 hours remaining, 204.898438 MB of memory in use. ENERGY: 2575000 619.0033 1878.3182 1823.3128 116.1628 -213202.7605 18265.6425 0.0000 0.0000 34955.8481 -155544.4730 302.6155 -190500.3210 -155446.6550 299.3211 24.0500 54.0387 561605.9569 2.9106 2.8915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2575000 PRESSURE: 2576000 52.5462 17.3319 -28.1619 17.3329 -129.784 -130.282 -28.1614 -130.283 66.0061 GPRESSURE: 2576000 96.8444 83.7148 -6.40181 -105.575 -91.2713 -192.836 -61.5153 -169.118 88.2371 PRESSAVG: 2576000 6.22093 14.2162 -0.222054 14.2162 -10.6091 -4.0053 -0.222088 -4.00524 8.49823 GPRESSAVG: 2576000 6.17791 15.1174 -0.273541 13.4156 -10.6837 -4.69607 -0.281652 -3.44427 8.52125 TIMING: 2576000 CPU: 6722.53, 0.00256474/step Wall: 6722.53, 0.00256474/step, 5.28906 hours remaining, 204.898438 MB of memory in use. ENERGY: 2576000 635.0002 1870.7455 1835.5658 100.4230 -213060.2721 18145.9879 0.0000 0.0000 34392.7254 -156079.8242 297.7405 -190472.5496 -155988.0754 299.8870 -3.7437 31.2700 561668.4493 1.3700 1.3385 LDB: ============= START OF LOAD BALANCING ============== 6726.55 LDB: ============== END OF LOAD BALANCING =============== 6726.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6726.56 LDB: ============= START OF LOAD BALANCING ============== 6726.81 LDB: Largest compute 5786 load 0.024126 is 20.2% of average load 0.119604 LDB: Average compute 0.001353 is 1.1% of average load 0.119604 LDB: TIME 6726.82 LOAD: AVG 0.119604 MAX 0.166834 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.16 MB LDB: TIME 6726.82 LOAD: AVG 0.119604 MAX 0.166834 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.16 MB LDB: TIME 6726.82 LOAD: AVG 0.119604 MAX 0.166834 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6726.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6726.82 PRESSURE: 2577000 12.6265 91.7846 89.4357 91.7841 24.5198 66.3589 89.436 66.3595 -9.37819 GPRESSURE: 2577000 15.8802 30.4477 25.6014 135.269 148.871 13.9937 113.053 81.3129 -38.6391 PRESSAVG: 2577000 12.3705 -12.5543 -42.4933 -12.5543 -3.14034 20.8396 -42.4933 20.8396 4.19532 GPRESSAVG: 2577000 12.3662 -13.2098 -42.7374 -12.0187 -3.19333 21.3384 -42.1046 20.3445 4.22581 TIMING: 2577000 CPU: 6725.11, 0.00257202/step Wall: 6725.11, 0.00257202/step, 5.30336 hours remaining, 207.160156 MB of memory in use. ENERGY: 2577000 635.5223 1820.9550 1837.1783 110.8735 -213123.7790 18186.3227 0.0000 0.0000 34490.5224 -156042.4048 298.5871 -190532.9272 -155948.1939 298.6181 9.2560 42.0374 562295.3516 4.4751 4.4662 PRESSURE: 2578000 139.863 -125.063 110.012 -125.063 65.6023 -160.534 110.011 -160.534 153.548 GPRESSURE: 2578000 159.491 -139.87 94.2755 -77.4581 141.837 -81.3213 221.54 -111.823 154.269 PRESSAVG: 2578000 -0.820336 -9.57133 4.58365 -9.57131 -9.69833 2.65178 4.58364 2.65171 -1.15289 GPRESSAVG: 2578000 -0.810477 -9.41638 4.90835 -9.53447 -9.59682 2.44632 4.49868 3.19225 -1.2695 TIMING: 2578000 CPU: 6727.67, 0.0025583/step Wall: 6727.67, 0.0025583/step, 5.27436 hours remaining, 207.160156 MB of memory in use. ENERGY: 2578000 636.2281 1904.6369 1836.2762 106.6512 -213067.3767 18338.0328 0.0000 0.0000 34494.8787 -155750.6727 298.6248 -190245.5515 -155654.0857 298.3323 119.6712 151.8655 561317.5470 -3.8905 -3.8923 PRESSURE: 2579000 122.516 -134.073 154.371 -134.072 192.335 -33.1425 154.37 -33.1424 507.73 GPRESSURE: 2579000 118.1 -44.5674 162.232 -120.77 254.43 20.9798 135.609 52.6473 551.224 PRESSAVG: 2579000 12.5111 -20.4808 2.42487 -20.4808 19.9019 -5.18276 2.42483 -5.18275 -25.7688 GPRESSAVG: 2579000 12.1004 -20.2789 1.98823 -20.8457 20.2042 -5.23851 2.58054 -5.3078 -25.5227 TIMING: 2579000 CPU: 6730.22, 0.00255701/step Wall: 6730.22, 0.00255701/step, 5.27099 hours remaining, 207.160156 MB of memory in use. ENERGY: 2579000 633.5608 1874.8192 1818.5467 101.2449 -213159.9946 18488.1884 0.0000 0.0000 34512.8234 -155730.8112 298.7802 -190243.6346 -155639.7769 298.9469 274.1936 307.9180 561425.5351 2.2147 2.2606 PRESSURE: 2580000 -114.982 16.9144 121.597 16.9133 -171.091 47.5432 121.597 47.5435 -148.201 GPRESSURE: 2580000 -61.0711 6.49548 124.277 72.0152 -129.315 -19.1885 65.1553 81.9868 -138.176 PRESSAVG: 2580000 10.8979 28.0525 3.14999 28.0525 29.7307 -17.0695 3.14997 -17.0696 -10.0424 GPRESSAVG: 2580000 11.2644 27.8464 3.69895 28.2997 29.6379 -17.5392 2.80438 -16.6473 -10.0967 TIMING: 2580000 CPU: 6732.78, 0.00255979/step Wall: 6732.78, 0.00255979/step, 5.27602 hours remaining, 207.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580000 644.6821 1884.7980 1835.5409 109.8865 -212758.9706 18123.6348 0.0000 0.0000 34509.8007 -155650.6277 298.7540 -190160.4284 -155559.9783 299.5783 -144.7582 -109.5209 563553.4738 10.1954 10.2685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2580000 WRITING COORDINATES TO RESTART FILE AT STEP 2580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6736.84 LDB: ============== END OF LOAD BALANCING =============== 6736.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6736.84 LDB: ============= START OF LOAD BALANCING ============== 6737.1 LDB: Largest compute 5786 load 0.025271 is 21.1% of average load 0.119688 LDB: Average compute 0.001348 is 1.1% of average load 0.119688 LDB: TIME 6737.1 LOAD: AVG 0.119688 MAX 0.166652 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.711 MB LDB: TIME 6737.11 LOAD: AVG 0.119688 MAX 0.166652 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.711 MB LDB: TIME 6737.11 LOAD: AVG 0.119688 MAX 0.166652 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6737.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6737.11 PRESSURE: 2581000 -93.718 -54.4066 47.9988 -54.4056 35.2498 98.5241 47.9992 98.5255 -11.1928 GPRESSURE: 2581000 -61.6943 -25.3919 58.355 -89.8957 94.2001 60.9025 28.7854 114.765 -5.63962 PRESSAVG: 2581000 -13.677 17.4181 0.99745 17.4181 8.18816 -12.0842 0.99744 -12.0842 -11.7913 GPRESSAVG: 2581000 -13.867 17.5282 0.699669 17.4414 8.29012 -11.6969 0.887102 -12.3034 -11.6629 TIMING: 2581000 CPU: 6735.41, 0.00262734/step Wall: 6735.41, 0.00262734/step, 5.41451 hours remaining, 206.062500 MB of memory in use. ENERGY: 2581000 681.4514 1861.4701 1827.6758 100.7196 -213144.0790 18204.8845 0.0000 0.0000 34548.9441 -155918.9335 299.0929 -190467.8776 -155826.6682 298.6215 -23.2203 8.9554 561530.1326 -5.7600 -5.7466 PRESSURE: 2582000 -69.6065 163.154 -25.2167 163.154 -39.204 99.3501 -25.2183 99.3503 -293.407 GPRESSURE: 2582000 -31.3021 64.638 -58.3605 208.459 -49.8981 98.7446 -8.21975 109.11 -211.755 PRESSAVG: 2582000 7.62325 -9.48945 -32.8847 -9.48946 42.6425 -31.9017 -32.8847 -31.9017 -32.198 GPRESSAVG: 2582000 7.35441 -9.57109 -32.8904 -9.9757 42.6645 -31.9115 -32.9067 -31.8721 -32.1774 TIMING: 2582000 CPU: 6737.98, 0.0025694/step Wall: 6737.98, 0.0025694/step, 5.2944 hours remaining, 206.062500 MB of memory in use. ENERGY: 2582000 616.5357 1871.1871 1802.4729 109.7089 -212617.0236 17951.4726 0.0000 0.0000 34491.1118 -155774.5346 298.5922 -190265.6463 -155674.1899 299.1289 -134.0723 -97.6518 563298.2692 6.0226 5.9472 PRESSURE: 2583000 13.2833 72.9244 7.37341 72.9237 83.5865 76.3432 7.37372 76.3446 25.5618 GPRESSURE: 2583000 45.3551 148.806 -68.4739 90.9282 92.2303 46.7311 60.5688 96.4319 80.7633 PRESSAVG: 2583000 24.2331 7.37749 -2.03353 7.37751 -15.4878 -8.30309 -2.03355 -8.30307 -9.51886 GPRESSAVG: 2583000 24.2732 7.43938 -1.80659 7.64961 -15.4802 -8.09992 -2.00521 -8.63134 -9.74278 TIMING: 2583000 CPU: 6740.54, 0.00256396/step Wall: 6740.54, 0.00256396/step, 5.28246 hours remaining, 206.062500 MB of memory in use. ENERGY: 2583000 596.9483 1839.9634 1849.9427 101.4532 -212490.5817 18154.7520 0.0000 0.0000 34480.1654 -155467.3568 298.4974 -189947.5221 -155370.2568 299.5186 40.8105 72.7829 563193.6743 -0.2578 -0.3166 PRESSURE: 2584000 60.62 129.038 147.314 129.039 -100.447 -54.849 147.314 -54.8489 -105.085 GPRESSURE: 2584000 77.0254 98.2701 134.929 119.062 -44.1217 -46.1191 114.647 -43.1436 -67.815 PRESSAVG: 2584000 -26.0244 -4.86042 -16.7668 -4.8604 39.6576 -26.0312 -16.7668 -26.0311 0.481686 GPRESSAVG: 2584000 -26.1227 -5.46839 -17.1028 -4.90572 39.7379 -26.1807 -16.6734 -25.8239 0.594392 TIMING: 2584000 CPU: 6743.11, 0.00257032/step Wall: 6743.11, 0.00257032/step, 5.29487 hours remaining, 206.062500 MB of memory in use. ENERGY: 2584000 674.7248 1943.3230 1856.6475 106.1358 -212788.8405 18152.8621 0.0000 0.0000 34780.1644 -155274.9828 301.0946 -190055.1472 -155178.7827 299.9115 -48.3039 -11.6371 562608.4657 4.7050 4.7365 LDB: ============= START OF LOAD BALANCING ============== 6747.13 LDB: ============== END OF LOAD BALANCING =============== 6747.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6747.14 LDB: ============= START OF LOAD BALANCING ============== 6747.39 LDB: Largest compute 5786 load 0.023231 is 19.4% of average load 0.119556 LDB: Average compute 0.001352 is 1.1% of average load 0.119556 LDB: TIME 6747.4 LOAD: AVG 0.119556 MAX 0.165298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.766 MB LDB: TIME 6747.4 LOAD: AVG 0.119556 MAX 0.165298 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.863 MB LDB: TIME 6747.4 LOAD: AVG 0.119556 MAX 0.165298 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.863 MB LDB: ============== END OF LOAD BALANCING =============== 6747.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6747.4 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2585000 WRITING COORDINATES TO RESTART FILE AT STEP 2585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2585000 -206.937 -63.1506 -177.344 -63.1512 -11.2262 26.1213 -177.344 26.1189 -33.9242 GPRESSURE: 2585000 -218.35 -16.7957 -167.806 -126.052 49.7799 110.583 -184.947 11.2065 6.40226 PRESSAVG: 2585000 6.26377 -34.5134 1.48874 -34.5134 -3.75988 -21.8415 1.48877 -21.8415 -22.925 GPRESSAVG: 2585000 6.15396 -34.0691 1.14311 -34.5457 -3.74212 -21.8723 2.19362 -21.9451 -22.9241 TIMING: 2585000 CPU: 6745.71, 0.00260036/step Wall: 6745.71, 0.00260036/step, 5.35603 hours remaining, 206.636719 MB of memory in use. ENERGY: 2585000 631.7862 1869.6114 1833.0424 117.4827 -212831.2416 18073.0873 0.0000 0.0000 34713.2135 -155593.0181 300.5150 -190306.2316 -155493.9166 300.3183 -84.0291 -54.0558 562632.9305 -6.8070 -6.8374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2585000 PRESSURE: 2586000 201.011 89.9074 19.8541 89.9078 184.267 -75.0754 19.8544 -75.0746 297.005 GPRESSURE: 2586000 203.417 54.123 -12.7657 114.176 205.738 -92.0909 -11.1555 -91.7012 375.885 PRESSAVG: 2586000 1.17653 10.4329 -32.4065 10.4329 -2.46877 11.7428 -32.4066 11.7428 22.682 GPRESSAVG: 2586000 1.05635 10.5464 -31.9687 10.6433 -2.47648 11.604 -32.9819 11.8385 22.6568 TIMING: 2586000 CPU: 6748.28, 0.002562/step Wall: 6748.28, 0.002562/step, 5.2763 hours remaining, 206.828125 MB of memory in use. ENERGY: 2586000 643.9746 1863.9791 1849.7977 111.5949 -212807.3262 18492.4988 0.0000 0.0000 34788.6419 -155056.8393 301.1679 -189845.4812 -154958.8763 300.5505 227.4277 261.6800 563170.6890 7.1299 7.0789 PRESSURE: 2587000 156.915 60.7179 35.5625 60.7167 126.485 10.5317 35.5627 10.532 124.381 GPRESSURE: 2587000 205.234 -6.72033 56.2648 89.5217 170.702 -96.8899 -19.1675 59.6977 127.108 PRESSAVG: 2587000 -6.99828 2.61928 -1.43822 2.61926 -9.80507 9.61818 -1.43822 9.61818 17.0321 GPRESSAVG: 2587000 -6.67991 2.60408 -1.74633 2.62699 -10.0348 9.91193 -1.41282 9.23578 17.0357 TIMING: 2587000 CPU: 6750.84, 0.00256619/step Wall: 6750.84, 0.00256619/step, 5.28422 hours remaining, 206.828125 MB of memory in use. ENERGY: 2587000 618.7098 1913.2365 1828.5895 104.1097 -212774.3828 18287.4056 0.0000 0.0000 34719.0683 -155303.2634 300.5656 -190022.3317 -155205.5138 300.6068 135.9270 167.6814 562126.7405 0.0763 0.1070 PRESSURE: 2588000 100.658 -95.9989 -81.336 -95.9986 -121.002 38.8946 -81.3355 38.8954 154.438 GPRESSURE: 2588000 181.921 -70.2844 -75.9425 -201.356 -111.805 102.096 -168.742 56.8438 156.566 PRESSAVG: 2588000 3.43755 24.5893 14.6324 24.5893 2.73242 22.9334 14.6323 22.9334 -2.83801 GPRESSAVG: 2588000 3.43247 25.0433 14.6415 24.5761 2.72276 22.8566 14.3957 23.2687 -2.82652 TIMING: 2588000 CPU: 6753.4, 0.00255831/step Wall: 6753.4, 0.00255831/step, 5.26728 hours remaining, 206.828125 MB of memory in use. ENERGY: 2588000 616.9211 1915.1124 1834.6941 104.1910 -213000.7287 18380.9128 0.0000 0.0000 34537.4174 -155611.4799 298.9931 -190148.8973 -155517.1380 300.2637 44.6977 75.5603 563774.5071 1.1107 1.1096 LDB: ============= START OF LOAD BALANCING ============== 6757.42 LDB: ============== END OF LOAD BALANCING =============== 6757.42 LDB: =============== DONE WITH MIGRATION ================ 6757.42 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6757.68 LDB: Largest compute 5786 load 0.023178 is 19.4% of average load 0.119553 LDB: Average compute 0.001358 is 1.1% of average load 0.119553 LDB: TIME 6757.68 LOAD: AVG 0.119553 MAX 0.165398 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 6757.68 LOAD: AVG 0.119553 MAX 0.165398 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: TIME 6757.68 LOAD: AVG 0.119553 MAX 0.165398 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: ============== END OF LOAD BALANCING =============== 6757.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6757.69 PRESSURE: 2589000 -155.825 -99.4147 -8.51598 -99.4153 40.6693 -22.4952 -8.51561 -22.4937 -89.3186 GPRESSURE: 2589000 -134.384 -115.134 1.81536 -111.927 98.7405 -32.8087 -38.5794 -9.8298 -71.2459 PRESSAVG: 2589000 30.2847 -7.04282 -24.6541 -7.04279 -35.9923 -10.3823 -24.6541 -10.3824 -1.11964 GPRESSAVG: 2589000 30.1117 -7.19488 -24.0957 -7.27275 -35.9981 -10.3797 -24.8613 -10.764 -1.18666 TIMING: 2589000 CPU: 6755.97, 0.00257252/step Wall: 6755.97, 0.00257252/step, 5.29582 hours remaining, 206.316406 MB of memory in use. ENERGY: 2589000 654.9462 1821.5360 1844.5113 110.6174 -212965.0317 18192.2085 0.0000 0.0000 34844.5422 -155496.6702 301.6519 -190341.2123 -155400.9849 299.8471 -68.1582 -35.6299 563454.4469 -2.2757 -2.3577 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2590000 WRITING COORDINATES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2590000 74.4741 96.9102 97.3897 96.9088 74.4928 -59.1549 97.3915 -59.1555 260.249 GPRESSURE: 2590000 76.1077 53.9311 50.2138 139.479 184.789 -60.1255 86.3957 -81.8241 238.584 PRESSAVG: 2590000 22.3545 9.20414 -14.4563 9.20414 -8.91288 -15.8783 -14.4563 -15.8783 -2.35682 GPRESSAVG: 2590000 22.4088 9.26314 -14.9723 9.04598 -8.72673 -15.8596 -14.3927 -15.7656 -2.66325 TIMING: 2590000 CPU: 6759.02, 0.00305171/step Wall: 6759.02, 0.00305171/step, 6.28144 hours remaining, 206.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590000 629.0253 1866.2336 1840.7596 113.5649 -213174.6986 18321.6918 0.0000 0.0000 34685.0029 -155718.4204 300.2707 -190403.4233 -155620.0137 299.7122 136.4053 166.4934 561607.8328 3.6949 3.6729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2590000 PRESSURE: 2591000 87.9135 -95.8413 -28.8934 -95.8417 -303.43 266.246 -28.8925 266.245 -341.263 GPRESSURE: 2591000 57.9099 -187.562 66.2569 -65.0356 -185.074 291.921 -17.2542 232.893 -327.255 PRESSAVG: 2591000 -23.3381 -2.4884 -19.8412 -2.48845 32.2937 -9.94525 -19.8412 -9.94528 -2.2291 GPRESSAVG: 2591000 -23.4778 -2.14393 -20.2604 -2.56001 32.1077 -9.82949 -19.5998 -9.86898 -2.26373 TIMING: 2591000 CPU: 6761.59, 0.00256504/step Wall: 6761.59, 0.00256504/step, 5.279 hours remaining, 206.382812 MB of memory in use. ENERGY: 2591000 620.9558 1875.8612 1850.7919 108.4741 -212852.3399 18089.4030 0.0000 0.0000 34599.9135 -155706.9404 299.5341 -190306.8539 -155609.6391 299.6302 -185.5930 -151.4731 563997.9471 2.2422 2.1221 PRESSURE: 2592000 -44.2914 -138.991 50.3636 -138.991 -77.6011 22.9123 50.3632 22.9148 -297.162 GPRESSURE: 2592000 -31.16 -88.7432 35.877 -187.943 -68.022 59.7539 22.5235 42.8372 -218.289 PRESSAVG: 2592000 -4.20583 -20.7811 18.8283 -20.7811 -0.973658 29.32 18.8283 29.32 -9.06453 GPRESSAVG: 2592000 -4.22677 -20.7087 19.6454 -20.6926 -1.16471 29.3348 18.3723 29.2401 -9.03448 TIMING: 2592000 CPU: 6764.15, 0.00255783/step Wall: 6764.15, 0.00255783/step, 5.26344 hours remaining, 206.382812 MB of memory in use. ENERGY: 2592000 644.7814 1907.8013 1849.3664 110.7253 -212531.2032 17991.2497 0.0000 0.0000 34585.3889 -155441.8903 299.4084 -190027.2792 -155348.0589 299.4203 -139.6849 -105.8236 564112.5399 -4.7480 -4.8087 LDB: ============= START OF LOAD BALANCING ============== 6768.16 LDB: ============== END OF LOAD BALANCING =============== 6768.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6768.17 LDB: ============= START OF LOAD BALANCING ============== 6768.42 LDB: Largest compute 5786 load 0.022346 is 18.7% of average load 0.119604 LDB: Average compute 0.001346 is 1.1% of average load 0.119604 LDB: TIME 6768.43 LOAD: AVG 0.119604 MAX 0.163269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.578 MB LDB: TIME 6768.43 LOAD: AVG 0.119604 MAX 0.163269 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.582 MB LDB: TIME 6768.43 LOAD: AVG 0.119604 MAX 0.163269 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6768.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6768.43 PRESSURE: 2593000 -158.145 12.7643 108.655 12.7646 25.1926 13.6041 108.655 13.6055 45.7298 GPRESSURE: 2593000 -72.6888 77.3445 86.9471 -31.3825 17.8374 -57.3606 92.755 72.7754 73.2927 PRESSAVG: 2593000 -14.3031 -24.4402 -12.765 -24.4402 -0.188836 56.6541 -12.765 56.6541 9.99016 GPRESSAVG: 2593000 -14.6444 -24.7397 -12.9032 -24.3061 -0.042463 56.2143 -12.2922 56.8549 10.4172 TIMING: 2593000 CPU: 6766.72, 0.00256957/step Wall: 6766.72, 0.00256957/step, 5.28689 hours remaining, 204.183594 MB of memory in use. ENERGY: 2593000 667.9059 1893.1284 1836.3927 101.4419 -213291.3302 18250.5434 0.0000 0.0000 34652.3084 -155889.6096 299.9877 -190541.9180 -155796.7929 299.5517 -29.0743 6.1471 562171.9858 -1.5006 -1.4232 PRESSURE: 2594000 182.902 -15.4153 28.6857 -15.4159 -46.8633 49.6955 28.6853 49.6958 37.6692 GPRESSURE: 2594000 227.367 -0.905003 57.0384 -89.8441 9.09183 51.1064 8.22253 13.4283 45.5874 PRESSAVG: 2594000 25.3214 -37.8374 7.29221 -37.8373 41.2571 -1.34427 7.29221 -1.34427 -69.6791 GPRESSAVG: 2594000 25.605 -37.8721 7.49408 -38.366 41.074 -0.710381 7.12309 -1.8754 -69.783 TIMING: 2594000 CPU: 6769.27, 0.00255221/step Wall: 6769.27, 0.00255221/step, 5.25046 hours remaining, 204.183594 MB of memory in use. ENERGY: 2594000 624.1163 1866.9318 1856.7885 115.2878 -213346.2132 18561.3975 0.0000 0.0000 34405.4784 -155916.2129 297.8509 -190321.6913 -155826.8524 299.4697 57.9027 94.0153 564626.6884 -1.0335 -1.0347 PRESSURE: 2595000 62.9206 -111.235 -28.2622 -111.234 -152.815 -43.8828 -28.261 -43.8815 -156.557 GPRESSURE: 2595000 64.5033 20.7668 -52.2652 -147.595 -130.007 -15.6641 -43.2025 -91.7402 -98.705 PRESSAVG: 2595000 19.3004 -19.3025 -11.2696 -19.3025 -16.7141 5.14934 -11.2696 5.14943 -10.6406 GPRESSAVG: 2595000 19.1977 -18.8521 -12.0147 -19.3821 -16.5503 4.53372 -11.4155 5.45558 -10.6514 TIMING: 2595000 CPU: 6771.83, 0.00256233/step Wall: 6771.83, 0.00256233/step, 5.27057 hours remaining, 204.183594 MB of memory in use. ENERGY: 2595000 611.8273 1969.9297 1831.2423 102.1820 -212877.1807 18033.1031 0.0000 0.0000 34535.5814 -155793.3149 298.9772 -190328.8963 -155703.4796 299.3118 -82.1503 -54.7361 561355.9198 -2.6847 -2.6680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2595000 WRITING COORDINATES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2596000 -176.199 -176.781 -43.6392 -176.78 56.1655 -28.7862 -43.6383 -28.786 45.0624 GPRESSURE: 2596000 -160.172 -162.572 -65.3947 -141.058 113.501 -27.3599 20.2363 -92.9363 75.7017 PRESSAVG: 2596000 11.2953 -19.0858 -49.7259 -19.0858 -13.5183 -0.925355 -49.7259 -0.925344 12.8857 GPRESSAVG: 2596000 11.4309 -19.5529 -49.7724 -18.723 -13.6393 -0.323439 -49.8363 -1.3651 12.8396 TIMING: 2596000 CPU: 6774.85, 0.00302012/step Wall: 6774.85, 0.00302012/step, 6.21138 hours remaining, 204.183594 MB of memory in use. ENERGY: 2596000 646.4238 1852.6436 1842.0544 121.1936 -212839.2367 18207.9632 0.0000 0.0000 34467.8820 -155701.0760 298.3911 -190168.9580 -155612.7265 299.0282 -24.9904 9.6768 563706.0479 3.5542 3.5438 LDB: ============= START OF LOAD BALANCING ============== 6778.87 LDB: ============== END OF LOAD BALANCING =============== 6778.87 LDB: =============== DONE WITH MIGRATION ================ 6778.87 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6779.13 LDB: Largest compute 5786 load 0.024717 is 20.7% of average load 0.119667 LDB: Average compute 0.001347 is 1.1% of average load 0.119667 LDB: TIME 6779.13 LOAD: AVG 0.119667 MAX 0.166733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.984 MB LDB: TIME 6779.13 LOAD: AVG 0.119667 MAX 0.166733 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.984 MB LDB: TIME 6779.13 LOAD: AVG 0.119667 MAX 0.166733 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6779.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6779.14 PRESSURE: 2597000 -229.584 6.26038 50.7396 6.26207 8.63503 109.604 50.7396 109.604 -21.9832 GPRESSURE: 2597000 -189.873 -21.2756 -19.706 53.5386 17.7876 72.2923 43.6359 59.131 41.9618 PRESSAVG: 2597000 -35.6187 -27.9957 8.59608 -27.9957 27.6606 17.787 8.59606 17.787 -2.87687 GPRESSAVG: 2597000 -35.3051 -28.2231 8.24854 -27.9995 27.8282 16.8402 8.93416 18.4811 -3.10826 TIMING: 2597000 CPU: 6777.43, 0.00257695/step Wall: 6777.43, 0.00257695/step, 5.29922 hours remaining, 206.265625 MB of memory in use. ENERGY: 2597000 652.2440 1892.8227 1833.5064 104.9106 -212668.7818 18118.4880 0.0000 0.0000 34425.1725 -155641.6377 298.0214 -190066.8101 -155547.8596 299.2172 -80.9773 -43.3744 563714.7901 -3.6117 -3.5284 PRESSURE: 2598000 -122.909 -32.4969 -74.7148 -32.4974 157.109 -91.1707 -74.7145 -91.1713 -138.953 GPRESSURE: 2598000 -135.129 38.4643 -98.9383 -24.3645 216.393 -132.729 -3.12163 -37.9033 -89.7759 PRESSAVG: 2598000 17.3279 13.4371 2.59329 13.4371 12.2915 -3.52128 2.59329 -3.52128 -31.541 GPRESSAVG: 2598000 17.5054 13.7159 2.99235 13.2436 12.1005 -3.02718 2.48885 -3.9452 -31.326 TIMING: 2598000 CPU: 6779.99, 0.00256378/step Wall: 6779.99, 0.00256378/step, 5.27141 hours remaining, 206.468750 MB of memory in use. ENERGY: 2598000 687.5149 1896.7427 1828.1522 108.8297 -212962.8693 18239.2413 0.0000 0.0000 34771.1291 -155431.2594 301.0163 -190202.3885 -155338.9325 299.5034 -34.9177 -2.8373 561578.1816 -0.6406 -0.5734 PRESSURE: 2599000 -44.2272 147.422 21.9924 147.423 321.493 -157.716 21.992 -157.716 -118.676 GPRESSURE: 2599000 -38.5145 203.303 104.432 94.695 332.977 -97.5295 -67.7525 -205.129 -59.0453 PRESSAVG: 2599000 -2.23747 4.34817 -7.83321 4.3482 15.0157 24.1648 -7.83321 24.1648 -12.9431 GPRESSAVG: 2599000 -2.43458 4.6352 -7.58941 4.29039 15.1449 24.3413 -8.1243 24.232 -12.7345 TIMING: 2599000 CPU: 6782.57, 0.00257385/step Wall: 6782.57, 0.00257385/step, 5.29141 hours remaining, 206.468750 MB of memory in use. ENERGY: 2599000 672.0985 1861.6036 1853.6514 127.9090 -213099.4094 18182.3481 0.0000 0.0000 34714.3666 -155687.4324 300.5249 -190401.7989 -155594.8128 299.4526 52.8632 78.4725 561941.2278 -0.0550 -0.0080 PRESSURE: 2600000 -95.9686 -72.3166 172.672 -72.3179 116.179 88.4967 172.672 88.4951 -104.04 GPRESSURE: 2600000 -55.2345 -46.4634 119.767 -115.408 169.711 15.5374 185.87 41.2299 -104.36 PRESSAVG: 2600000 4.59504 -0.445945 -6.57782 -0.445925 -7.2333 -5.83427 -6.57786 -5.83427 -2.18439 GPRESSAVG: 2600000 4.79518 -0.503579 -6.51321 -0.568377 -7.16492 -5.88952 -6.78752 -5.47362 -2.54885 TIMING: 2600000 CPU: 6785.14, 0.002576/step Wall: 6785.14, 0.002576/step, 5.29511 hours remaining, 206.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600000 638.9449 1876.8919 1825.5911 105.4148 -212870.2188 18075.3649 0.0000 0.0000 34448.4196 -155899.5914 298.2226 -190348.0111 -155800.4831 299.4564 -27.9432 3.3722 562410.2974 -1.6076 -1.6395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2600000 WRITING COORDINATES TO RESTART FILE AT STEP 2600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6789.18 LDB: ============== END OF LOAD BALANCING =============== 6789.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6789.18 LDB: ============= START OF LOAD BALANCING ============== 6789.44 LDB: Largest compute 5786 load 0.024589 is 20.5% of average load 0.119714 LDB: Average compute 0.001353 is 1.1% of average load 0.119714 LDB: TIME 6789.44 LOAD: AVG 0.119714 MAX 0.163688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 6789.44 LOAD: AVG 0.119714 MAX 0.163688 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: TIME 6789.44 LOAD: AVG 0.119714 MAX 0.163688 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6789.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6789.45 PRESSURE: 2601000 27.4851 -11.4013 -298.111 -11.4018 -108.448 139.206 -298.111 139.205 -38.0268 GPRESSURE: 2601000 97.2243 -62.132 -214.259 16.5359 -122.005 186.88 -221.519 121.996 1.13507 PRESSAVG: 2601000 -11.0283 -18.8747 13.8692 -18.8746 2.52115 -22.5474 13.8692 -22.5473 7.59162 GPRESSAVG: 2601000 -10.7285 -18.6796 14.0835 -18.6254 2.65267 -22.5168 14.0712 -23.2198 7.43898 TIMING: 2601000 CPU: 6787.74, 0.00259744/step Wall: 6787.74, 0.00259744/step, 5.33846 hours remaining, 205.093750 MB of memory in use. ENERGY: 2601000 639.6560 1916.7754 1842.4173 108.8795 -213281.4599 18398.7120 0.0000 0.0000 34825.4041 -155549.6155 301.4862 -190375.0196 -155455.1119 298.8523 -39.6633 -7.8819 564751.2964 -0.3052 -0.2123 PRESSURE: 2602000 185.572 -12.005 -14.8685 -12.0055 155.262 114.04 -14.8689 114.042 193.544 GPRESSURE: 2602000 197.028 -2.82577 8.88658 -20.2548 292.358 204.673 -15.0848 38.2017 146.668 PRESSAVG: 2602000 -20.263 9.44524 -11.2111 9.44526 16.7998 -12.6297 -11.2112 -12.6297 1.43897 GPRESSAVG: 2602000 -20.2536 8.8087 -11.4816 9.62231 16.674 -12.5677 -11.0421 -12.3284 1.40351 TIMING: 2602000 CPU: 6790.29, 0.00255232/step Wall: 6790.29, 0.00255232/step, 5.24503 hours remaining, 205.093750 MB of memory in use. ENERGY: 2602000 590.2643 1868.8469 1856.1292 107.0061 -213015.7505 18318.4074 0.0000 0.0000 34729.4165 -155545.6801 300.6552 -190275.0966 -155459.9318 299.4797 178.1262 212.0178 561246.8973 -0.6747 -0.7254 PRESSURE: 2603000 -82.1047 -47.2725 80.8845 -47.2724 95.0965 115.357 80.8853 115.358 -183.622 GPRESSURE: 2603000 -108.289 -57.9181 43.5834 41.2751 147.941 155.384 25.661 50.1443 -126.138 PRESSAVG: 2603000 29.3543 -0.249219 -37.8535 -0.249241 -14.6714 18.6522 -37.8535 18.6522 2.24888 GPRESSAVG: 2603000 29.2156 0.052568 -37.3324 -0.238482 -14.6807 18.6799 -37.9875 18.0568 2.29762 TIMING: 2603000 CPU: 6792.85, 0.00255665/step Wall: 6792.85, 0.00255665/step, 5.25321 hours remaining, 205.285156 MB of memory in use. ENERGY: 2603000 649.0671 1896.7243 1831.7128 115.1464 -212713.0718 18065.8128 0.0000 0.0000 34496.7255 -155657.8828 298.6408 -190154.6084 -155560.8155 299.6288 -56.8769 -28.8288 561986.2060 5.6439 5.6109 PRESSURE: 2604000 -115.838 17.618 -60.0553 17.6179 85.7583 24.1942 -60.054 24.1948 24.4251 GPRESSURE: 2604000 -74.2493 -87.5356 -84.2719 115.242 123.56 102.188 -61.212 -80.4673 58.4738 PRESSAVG: 2604000 -20.3063 -19.8253 11.4684 -19.8253 -1.36585 13.4435 11.4684 13.4435 18.1011 GPRESSAVG: 2604000 -20.2348 -19.9047 11.2061 -20.3596 -1.40541 13.2711 11.3013 13.5702 18.1078 TIMING: 2604000 CPU: 6795.4, 0.00255183/step Wall: 6795.4, 0.00255183/step, 5.2426 hours remaining, 205.488281 MB of memory in use. ENERGY: 2604000 660.5477 1891.3095 1820.4734 107.5241 -213424.9457 18364.2409 0.0000 0.0000 34682.3507 -155898.4994 300.2478 -190580.8501 -155802.5353 298.9332 -1.8848 35.9282 561489.9691 -1.1903 -1.1775 LDB: ============= START OF LOAD BALANCING ============== 6799.42 LDB: ============== END OF LOAD BALANCING =============== 6799.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6799.42 LDB: ============= START OF LOAD BALANCING ============== 6799.67 LDB: Largest compute 5785 load 0.023594 is 19.7% of average load 0.119650 LDB: Average compute 0.001349 is 1.1% of average load 0.119650 LDB: TIME 6799.68 LOAD: AVG 0.11965 MAX 0.164184 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.309 MB LDB: TIME 6799.68 LOAD: AVG 0.11965 MAX 0.164184 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: TIME 6799.68 LOAD: AVG 0.11965 MAX 0.164184 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: ============== END OF LOAD BALANCING =============== 6799.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6799.68 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2605000 WRITING COORDINATES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2605000 -68.7978 -28.06 85.9196 -28.0604 -155.769 -124.058 85.9202 -124.057 -179.393 GPRESSURE: 2605000 -97.6931 -32.0001 122.969 -24.3894 -57.7897 -121.792 141.831 -121.906 -143.843 PRESSAVG: 2605000 -0.830096 -8.28544 -2.35567 -8.28539 11.1949 23.6229 -2.35566 23.6228 -8.6768 GPRESSAVG: 2605000 -0.863193 -8.41831 -2.69454 -8.21708 11.1378 23.6351 -1.87118 23.5068 -8.55513 TIMING: 2605000 CPU: 6798.07, 0.00267393/step Wall: 6798.07, 0.00267393/step, 5.49271 hours remaining, 206.058594 MB of memory in use. ENERGY: 2605000 662.6302 1913.5966 1855.9964 106.7267 -212899.4808 18162.4874 0.0000 0.0000 34477.9633 -155720.0800 298.4784 -190198.0434 -155624.9865 298.8508 -134.6532 -99.7752 563517.9138 0.5627 0.5732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2605000 WRITING VELOCITIES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2606000 210.279 -80.0073 -52.2494 -80.0088 66.8791 72.4928 -52.2502 72.4933 12.653 GPRESSURE: 2606000 278.359 -124.823 -100.673 -36.251 88.4068 61.6633 8.16077 97.6166 35.3148 PRESSAVG: 2606000 23.2106 15.1211 -3.57423 15.1211 18.3575 -52.5881 -3.57422 -52.5881 -30.9489 GPRESSAVG: 2606000 23.3058 15.458 -3.67263 15.0801 18.4118 -52.6562 -3.5727 -52.4089 -30.9692 TIMING: 2606000 CPU: 6800.64, 0.00256541/step Wall: 6800.64, 0.00256541/step, 5.26907 hours remaining, 206.058594 MB of memory in use. ENERGY: 2606000 616.1100 1908.5585 1815.3422 104.5768 -213074.4904 18159.9173 0.0000 0.0000 34704.1980 -155765.7876 300.4369 -190469.9857 -155669.6575 299.6775 96.6036 134.0270 560913.3986 3.5397 3.5828 PRESSURE: 2607000 -254.133 76.1876 -91.5812 76.1887 -423.222 -59.9008 -91.5821 -59.9004 -122.113 GPRESSURE: 2607000 -209.635 65.3712 -98.8165 17.2677 -416.513 -54.8497 -49.4579 -137.584 -73.175 PRESSAVG: 2607000 9.33032 -12.0453 24.6807 -12.0453 17.6119 -6.5953 24.6808 -6.59531 -13.1984 GPRESSAVG: 2607000 9.45975 -11.6016 25.338 -12.5107 17.5577 -6.95306 24.2599 -6.81135 -13.1603 TIMING: 2607000 CPU: 6803.2, 0.00255779/step Wall: 6803.2, 0.00255779/step, 5.2527 hours remaining, 206.058594 MB of memory in use. ENERGY: 2607000 679.2527 1876.1082 1850.9231 105.0652 -212675.8585 17981.4793 0.0000 0.0000 34573.3951 -155609.6349 299.3045 -190183.0300 -155519.3522 299.0526 -266.4894 -233.1078 564822.3653 4.5813 4.6190 PRESSURE: 2608000 132.807 -44.245 14.978 -44.2448 -386.609 246.677 14.979 246.676 103.376 GPRESSURE: 2608000 132.88 -47.102 61.1571 36.7002 -286.161 255.293 54.7833 165.865 91.8635 PRESSAVG: 2608000 -35.3205 -3.95044 -2.13453 -3.95048 32.2634 -16.9217 -2.13453 -16.9216 -3.92962 GPRESSAVG: 2608000 -35.5518 -4.46811 -2.61499 -3.48571 32.7069 -16.6543 -2.12171 -16.5553 -4.25449 TIMING: 2608000 CPU: 6805.77, 0.00256883/step Wall: 6805.77, 0.00256883/step, 5.27467 hours remaining, 206.058594 MB of memory in use. ENERGY: 2608000 650.2194 1920.2223 1816.6108 112.5264 -212957.3257 18124.3270 0.0000 0.0000 34755.7361 -155577.6838 300.8831 -190333.4199 -155482.8466 298.9040 -50.1419 -20.4725 562629.3157 -2.3289 -2.3665 LDB: ============= START OF LOAD BALANCING ============== 6809.79 LDB: ============== END OF LOAD BALANCING =============== 6809.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6809.79 LDB: ============= START OF LOAD BALANCING ============== 6810.04 LDB: Largest compute 5785 load 0.024805 is 20.7% of average load 0.119594 LDB: Average compute 0.001352 is 1.1% of average load 0.119594 LDB: TIME 6810.05 LOAD: AVG 0.119594 MAX 0.166815 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.641 MB LDB: TIME 6810.05 LOAD: AVG 0.119594 MAX 0.166815 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.68 MB LDB: TIME 6810.05 LOAD: AVG 0.119594 MAX 0.166815 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6810.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6810.05 PRESSURE: 2609000 -97.6452 -16.826 163.416 -16.8261 -304.28 -71.6814 163.416 -71.6802 -67.2214 GPRESSURE: 2609000 -38.8431 -88.0116 165.984 45.0049 -282.556 -56.2281 107.196 -53.359 -44.6239 PRESSAVG: 2609000 5.24268 -10.0874 5.89106 -10.0874 2.73514 6.38826 5.89104 6.3883 -0.638048 GPRESSAVG: 2609000 5.46621 -10.2086 5.84085 -9.89256 2.61142 6.0184 6.05194 6.45759 -0.570348 TIMING: 2609000 CPU: 6808.34, 0.00257688/step Wall: 6808.34, 0.00257688/step, 5.29047 hours remaining, 203.671875 MB of memory in use. ENERGY: 2609000 646.2285 1869.8703 1856.1092 110.9403 -212463.5321 17853.9446 0.0000 0.0000 34563.6021 -155562.8370 299.2198 -190126.4391 -155464.8285 299.2738 -156.3821 -122.0076 562758.4718 2.4466 2.5024 PRESSURE: 2610000 104.953 77.3466 -179.577 77.3455 -116.222 -19.1965 -179.576 -19.1976 125.291 GPRESSURE: 2610000 86.9471 123.331 -127.858 96.2156 -77.802 -93.2056 -260.879 103.577 200.531 PRESSAVG: 2610000 7.10794 -12.8179 -26.2476 -12.8179 1.07729 1.1369 -26.2476 1.13695 -13.0474 GPRESSAVG: 2610000 7.21208 -12.627 -26.1554 -13.0074 1.17065 1.37867 -26.769 1.40273 -13.1675 TIMING: 2610000 CPU: 6810.91, 0.00256658/step Wall: 6810.91, 0.00256658/step, 5.26861 hours remaining, 203.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610000 613.5268 1850.8783 1835.2270 120.6363 -212925.9940 18375.2044 0.0000 0.0000 34614.2650 -155516.2561 299.6584 -190130.5212 -155422.1364 299.7652 38.0072 69.8919 563608.5726 -1.6207 -1.5949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2610000 WRITING COORDINATES TO RESTART FILE AT STEP 2610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2611000 214.122 20.3735 -152.9 20.3746 -92.6508 90.2022 -152.899 90.2022 184.785 GPRESSURE: 2611000 240.884 -39.3089 -63.0839 76.4349 -67.4016 78.2716 -213.44 96.5938 233.922 PRESSAVG: 2611000 8.37305 -20.9981 -14.6767 -20.9981 3.5123 4.23617 -14.6767 4.23621 -2.11079 GPRESSAVG: 2611000 8.55062 -20.6108 -14.6216 -20.903 3.3604 4.74411 -14.3887 3.64398 -1.8428 TIMING: 2611000 CPU: 6816.44, 0.00553138/step Wall: 6816.44, 0.00553138/step, 11.3531 hours remaining, 203.875000 MB of memory in use. ENERGY: 2611000 661.4951 1909.0228 1847.0073 121.3588 -212879.4435 18302.5357 0.0000 0.0000 34643.1879 -155394.8359 299.9087 -190038.0239 -155296.8059 299.5406 102.0852 135.8014 563817.2329 3.2582 3.3561 PRESSURE: 2612000 -286.834 -56.9752 -91.6098 -56.9758 -40.1576 222.082 -91.6107 222.081 265.514 GPRESSURE: 2612000 -255.872 -46.8181 -26.8871 7.38116 52.3237 120.678 -109.898 156.372 241.38 PRESSAVG: 2612000 -50.0331 0.793753 -9.87653 0.793758 30.3054 -2.281 -9.87648 -2.28108 41.9421 GPRESSAVG: 2612000 -50.1768 0.66792 -10.2461 1.0262 30.4371 -2.93488 -9.49107 -2.32827 42.0975 TIMING: 2612000 CPU: 6819, 0.00256263/step Wall: 6819, 0.00256263/step, 5.25909 hours remaining, 203.875000 MB of memory in use. ENERGY: 2612000 617.7868 1851.0156 1816.5744 108.2992 -212812.5171 18168.5773 0.0000 0.0000 34579.0868 -155671.1770 299.3538 -190250.2638 -155579.2698 299.1235 -20.4925 12.6107 562536.1404 7.4048 7.4526 LDB: ============= START OF LOAD BALANCING ============== 6823.02 LDB: ============== END OF LOAD BALANCING =============== 6823.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6823.02 LDB: ============= START OF LOAD BALANCING ============== 6823.28 LDB: Largest compute 5786 load 0.023708 is 19.8% of average load 0.119603 LDB: Average compute 0.001353 is 1.1% of average load 0.119603 LDB: TIME 6823.28 LOAD: AVG 0.119603 MAX 0.162088 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.441 MB LDB: TIME 6823.28 LOAD: AVG 0.119603 MAX 0.162088 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.484 MB LDB: TIME 6823.28 LOAD: AVG 0.119603 MAX 0.162088 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6823.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6823.29 PRESSURE: 2613000 -283.38 -87.7644 -93.3508 -87.765 -142.721 131.054 -93.3512 131.055 185.775 GPRESSURE: 2613000 -236.676 -212.12 -72.6689 -63.7777 -65.0118 79.0143 -143.205 182.043 159.951 PRESSAVG: 2613000 -27.3734 -36.1161 -5.99479 -36.1161 21.6225 -6.12059 -5.99481 -6.12057 -12.2964 GPRESSAVG: 2613000 -27.1082 -36.0026 -5.77358 -36.2398 21.3839 -5.84909 -6.28833 -5.83575 -12.429 TIMING: 2613000 CPU: 6821.58, 0.00257582/step Wall: 6821.58, 0.00257582/step, 5.28543 hours remaining, 206.566406 MB of memory in use. ENERGY: 2613000 635.8436 1864.6112 1837.7336 115.0688 -212659.0658 18028.8367 0.0000 0.0000 34508.4904 -155668.4815 298.7427 -190176.9719 -155571.7457 299.5768 -80.1087 -47.2457 561183.7500 -6.0157 -6.0511 PRESSURE: 2614000 -21.2559 -192.293 -95.0983 -192.293 -197.144 -119.432 -95.0985 -119.433 -66.1313 GPRESSURE: 2614000 -42.7873 -184.24 -75.4513 -161.504 -103.62 -82.0416 -47.2147 -77.5124 -35.4578 PRESSAVG: 2614000 -8.27624 -5.57478 -14.1381 -5.57477 -18.5555 -2.37575 -14.1381 -2.37573 34.2751 GPRESSAVG: 2614000 -8.29348 -5.69296 -14.1804 -5.81584 -18.4822 -1.95835 -14.1171 -2.29099 34.2994 TIMING: 2614000 CPU: 6824.14, 0.00256389/step Wall: 6824.14, 0.00256389/step, 5.26025 hours remaining, 206.710938 MB of memory in use. ENERGY: 2614000 648.2120 1906.2140 1855.0777 115.3584 -212621.6751 18072.4636 0.0000 0.0000 34724.3275 -155300.0220 300.6112 -190024.3495 -155201.4543 300.4604 -94.8436 -60.6217 564033.9237 2.4811 2.5079 PRESSURE: 2615000 -162.326 -16.7218 -89.7207 -16.7222 34.0143 55.4621 -89.7211 55.4635 85.1981 GPRESSURE: 2615000 -136.074 62.7738 -3.48258 24.7186 59.019 40.931 -93.4678 4.72124 133.309 PRESSAVG: 2615000 6.51305 -33.7459 -17.4106 -33.7459 2.81562 9.08654 -17.4106 9.08651 10.8663 GPRESSAVG: 2615000 6.681 -33.2063 -17.2446 -33.7225 2.77262 9.04584 -17.8034 8.77964 10.6795 TIMING: 2615000 CPU: 6826.7, 0.00255963/step Wall: 6826.7, 0.00255963/step, 5.25079 hours remaining, 206.710938 MB of memory in use. ENERGY: 2615000 687.9466 1893.9629 1823.2344 106.3437 -212621.8534 18302.8703 0.0000 0.0000 34706.9301 -155100.5655 300.4606 -189807.4955 -155008.4934 301.1731 -14.3710 18.7514 563275.7683 6.7316 6.7110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2615000 WRITING COORDINATES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2616000 -147.039 114.616 -22.2035 114.617 -72.8729 19.6405 -22.2033 19.6398 16.0161 GPRESSURE: 2616000 -90.5183 109.912 -31.6509 59.174 -70.2504 89.7535 -3.4209 27.2219 54.7139 PRESSAVG: 2616000 -46.3561 -19.01 -12.5152 -19.01 11.5112 20.7284 -12.5152 20.7285 23.8486 GPRESSAVG: 2616000 -46.6349 -19.5139 -12.5807 -18.7449 11.5369 20.4732 -12.5271 20.6754 24.1988 TIMING: 2616000 CPU: 6829.45, 0.00274854/step Wall: 6829.45, 0.00274854/step, 5.63756 hours remaining, 206.710938 MB of memory in use. ENERGY: 2616000 614.8193 1867.3104 1855.6832 121.8761 -212273.1847 17874.8723 0.0000 0.0000 34680.7134 -155257.9101 300.2336 -189938.6235 -155167.0644 300.2165 -67.9653 -35.3516 562434.8317 -3.6654 -3.6331 LDB: ============= START OF LOAD BALANCING ============== 6833.47 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6833.47 LDB: =============== DONE WITH MIGRATION ================ 6833.47 LDB: ============= START OF LOAD BALANCING ============== 6833.73 LDB: Largest compute 5786 load 0.023001 is 19.2% of average load 0.119510 LDB: Average compute 0.001347 is 1.1% of average load 0.119510 LDB: TIME 6833.73 LOAD: AVG 0.11951 MAX 0.165548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 6833.73 LOAD: AVG 0.11951 MAX 0.165548 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: TIME 6833.73 LOAD: AVG 0.11951 MAX 0.165548 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6833.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6833.74 PRESSURE: 2617000 101.193 3.16784 -92.6681 3.16752 25.4045 68.2526 -92.6685 68.2531 -258.218 GPRESSURE: 2617000 152.45 -48.1496 -86.2809 54.1854 3.76229 -19.3007 -61.9776 83.1671 -190.23 PRESSAVG: 2617000 -0.431008 23.7078 -12.631 23.7077 -1.23757 -12.5066 -12.6311 -12.5066 2.35707 GPRESSAVG: 2617000 -0.231256 23.9893 -12.8464 23.879 -1.28031 -12.8464 -12.4606 -12.2271 2.37244 TIMING: 2617000 CPU: 6832.03, 0.00257765/step Wall: 6832.03, 0.00257765/step, 5.28633 hours remaining, 205.871094 MB of memory in use. ENERGY: 2617000 655.6472 1882.7166 1808.2400 113.1719 -213002.8956 18198.6762 0.0000 0.0000 34661.2288 -155683.2150 300.0649 -190344.4438 -155589.6316 299.6208 -43.8737 -11.3393 563764.6108 0.2295 0.2870 PRESSURE: 2618000 170.519 -11.7907 172.851 -11.7916 -21.8139 160.054 172.852 160.055 96.6371 GPRESSURE: 2618000 248.17 18.9166 153.7 42.6951 -54.2143 186.658 132.366 192.227 149.892 PRESSAVG: 2618000 -28.5903 0.965868 -22.121 0.965893 32.8643 16.8665 -22.1209 16.8665 -1.18671 GPRESSAVG: 2618000 -28.5841 0.659823 -21.6507 0.918459 32.8921 17.0696 -22.7418 16.2111 -1.30813 TIMING: 2618000 CPU: 6834.59, 0.00256044/step Wall: 6834.59, 0.00256044/step, 5.25032 hours remaining, 205.871094 MB of memory in use. ENERGY: 2618000 638.8293 1913.5914 1827.5679 103.7224 -212776.6754 18314.2510 0.0000 0.0000 34633.9867 -155344.7268 299.8291 -189978.7135 -155256.7799 299.3172 81.7809 114.6159 563076.7110 1.0291 1.0000 PRESSURE: 2619000 -58.676 -84.6812 24.4612 -84.6806 138.834 -37.5657 24.462 -37.5672 -271.621 GPRESSURE: 2619000 -90.1103 -100.888 124.198 -88.1798 172.386 -48.9073 -26.2857 -1.51935 -166.04 PRESSAVG: 2619000 -10.9485 -16.5016 8.83421 -16.5016 -16.4077 23.9201 8.83422 23.9201 24.755 GPRESSAVG: 2619000 -11.3476 -16.2166 8.90677 -16.5124 -16.1702 23.9905 8.86669 24.4563 24.8193 TIMING: 2619000 CPU: 6837.15, 0.00256039/step Wall: 6837.15, 0.00256039/step, 5.24952 hours remaining, 205.871094 MB of memory in use. ENERGY: 2619000 628.3416 1880.3096 1846.8983 104.1363 -212309.1370 17972.2500 0.0000 0.0000 34343.5619 -155533.6392 297.3149 -189877.2012 -155445.1061 300.1465 -63.8209 -27.9216 564775.5199 -0.8671 -0.8995 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2620000 WRITING COORDINATES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2620000 91.8649 220.049 -153.578 220.05 41.893 148.132 -153.577 148.132 21.0106 GPRESSURE: 2620000 128.365 201.685 -117.395 189.685 67.8544 20.4841 -199.702 151.072 48.76 PRESSAVG: 2620000 -36.6045 19.8128 -2.93595 19.8128 3.01021 -35.7611 -2.93597 -35.7612 47.4551 GPRESSAVG: 2620000 -36.3182 19.7872 -3.1666 19.6971 2.80053 -35.8307 -2.78103 -36.0056 47.3053 TIMING: 2620000 CPU: 6839.8, 0.00265351/step Wall: 6839.8, 0.00265351/step, 5.43969 hours remaining, 205.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620000 634.6501 1900.7751 1833.4168 106.4913 -212846.2458 18109.4564 0.0000 0.0000 34516.6923 -155744.7637 298.8137 -190261.4560 -155651.9387 299.3696 51.5895 81.6597 561309.9051 4.6202 4.5959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2620000 LDB: ============= START OF LOAD BALANCING ============== 6843.82 LDB: ============== END OF LOAD BALANCING =============== 6843.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6843.82 LDB: ============= START OF LOAD BALANCING ============== 6844.08 LDB: Largest compute 5786 load 0.024157 is 20.2% of average load 0.119632 LDB: Average compute 0.001354 is 1.1% of average load 0.119632 LDB: TIME 6844.08 LOAD: AVG 0.119632 MAX 0.161276 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.152 MB LDB: TIME 6844.08 LOAD: AVG 0.119632 MAX 0.161276 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: TIME 6844.08 LOAD: AVG 0.119632 MAX 0.161276 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: ============== END OF LOAD BALANCING =============== 6844.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6844.09 PRESSURE: 2621000 54.827 32.2806 -79.1552 32.2816 -94.0693 -7.08565 -79.1555 -7.08409 3.30878 GPRESSURE: 2621000 45.519 8.90987 -48.7612 8.00705 -28.9741 9.4089 -93.1974 -28.5192 40.9661 PRESSAVG: 2621000 31.642 -3.51722 -4.71353 -3.51721 -7.33272 19.3956 -4.71351 19.3956 -31.9011 GPRESSAVG: 2621000 31.4106 -3.65138 -4.99362 -3.64619 -7.19929 19.4161 -4.46551 19.2776 -31.8909 TIMING: 2621000 CPU: 6842.38, 0.00257184/step Wall: 6842.38, 0.00257184/step, 5.27156 hours remaining, 206.792969 MB of memory in use. ENERGY: 2621000 640.5594 1900.3533 1851.8093 114.6327 -213152.0319 18386.0752 0.0000 0.0000 34731.7146 -155526.8873 300.6751 -190258.6019 -155428.0419 299.3671 -11.9779 19.1704 564414.1543 -2.5306 -2.5599 PRESSURE: 2622000 106.881 -70.7939 -101.536 -70.7953 44.1142 -71.7541 -101.536 -71.7534 -142.356 GPRESSURE: 2622000 175.663 -44.5091 -183.007 -98.1784 50.258 -74.4928 -28.7303 4.81488 -109 PRESSAVG: 2622000 16.6363 4.65009 22.07 4.65007 -2.22682 8.53321 22.07 8.53318 -14.6697 GPRESSAVG: 2622000 16.6282 5.08975 22.3926 4.69085 -2.23451 8.8523 21.8538 8.61751 -14.8177 TIMING: 2622000 CPU: 6844.94, 0.00256376/step Wall: 6844.94, 0.00256376/step, 5.25428 hours remaining, 206.792969 MB of memory in use. ENERGY: 2622000 654.6434 1891.1220 1815.6075 112.1103 -212713.0961 18161.8727 0.0000 0.0000 34827.1758 -155250.5645 301.5015 -190077.7403 -155155.8241 300.2044 2.8797 38.9739 560811.3969 -0.0867 -0.1413 PRESSURE: 2623000 -125.504 180.503 -17.3025 180.504 -44.4174 46.0661 -17.3032 46.0668 161.005 GPRESSURE: 2623000 -70.2381 199.22 -27.377 233.698 -9.67908 70.6366 -33.4557 62.4061 168.285 PRESSAVG: 2623000 -12.361 -11.3078 -10.5572 -11.3078 10.8834 6.61147 -10.5572 6.61151 9.29149 GPRESSAVG: 2623000 -12.2441 -11.5711 -10.6099 -11.5155 10.6154 6.25553 -10.3732 6.13052 9.33789 TIMING: 2623000 CPU: 6847.5, 0.00255737/step Wall: 6847.5, 0.00255737/step, 5.24047 hours remaining, 206.804688 MB of memory in use. ENERGY: 2623000 665.4706 1927.8123 1846.2700 106.9562 -212867.1163 18215.8273 0.0000 0.0000 34595.3169 -155509.4630 299.4943 -190104.7799 -155417.1161 300.3071 -2.9720 29.4560 562762.0881 2.6046 2.5697 PRESSURE: 2624000 1.22804 -103.063 -197.52 -103.063 -22.3256 -74.4217 -197.519 -74.4226 -77.8721 GPRESSURE: 2624000 -16.206 -45.0726 -204.522 -43.9497 42.8099 29.7905 -218.426 -129.362 -26.7066 PRESSAVG: 2624000 18.9917 -31.4884 9.58391 -31.4883 7.51455 8.43988 9.58389 8.43985 -2.36299 GPRESSAVG: 2624000 18.6863 -31.3019 9.37816 -31.654 7.66554 8.86164 9.50344 8.35666 -2.33646 TIMING: 2624000 CPU: 6850.06, 0.00255954/step Wall: 6850.06, 0.00255954/step, 5.2442 hours remaining, 206.804688 MB of memory in use. ENERGY: 2624000 640.8378 1839.9611 1817.4825 111.0545 -212945.4277 18312.6614 0.0000 0.0000 34523.9401 -155699.4904 298.8764 -190223.4304 -155605.4579 299.2123 -32.9899 -0.0343 562602.7394 8.0478 8.0051 LDB: ============= START OF LOAD BALANCING ============== 6854.07 LDB: ============== END OF LOAD BALANCING =============== 6854.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6854.08 LDB: ============= START OF LOAD BALANCING ============== 6854.33 LDB: Largest compute 5785 load 0.023171 is 19.4% of average load 0.119732 LDB: Average compute 0.001347 is 1.1% of average load 0.119732 LDB: TIME 6854.34 LOAD: AVG 0.119732 MAX 0.165975 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.426 MB LDB: TIME 6854.34 LOAD: AVG 0.119732 MAX 0.165975 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.496 MB LDB: TIME 6854.34 LOAD: AVG 0.119732 MAX 0.165975 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6854.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6854.34 PRESSURE: 2625000 -317.011 77.6557 109.96 77.6559 -155.774 -56.8306 109.96 -56.8309 -413.568 GPRESSURE: 2625000 -285.558 -17.876 95.3836 98.2085 -104.753 -41.1489 98.1619 -63.8432 -393.324 PRESSAVG: 2625000 -2.32969 -5.30086 13.7376 -5.30085 11.0222 23.8776 13.7376 23.8776 -4.48782 GPRESSAVG: 2625000 -2.10199 -5.91855 13.5931 -4.82158 11.0212 23.7598 13.9467 24.0533 -4.50458 TIMING: 2625000 CPU: 6852.63, 0.00257635/step Wall: 6852.63, 0.00257635/step, 5.27795 hours remaining, 206.882812 MB of memory in use. ENERGY: 2625000 646.3392 1873.8709 1835.6740 110.3302 -212995.1892 17831.5637 0.0000 0.0000 34448.4747 -156248.9366 298.2231 -190697.4113 -156153.8574 298.4531 -295.4508 -261.2116 562927.7184 1.4016 1.4716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2625000 WRITING COORDINATES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2626000 139.513 13.2085 51.342 13.2074 70.1015 -48.4532 51.342 -48.4532 -120.372 GPRESSURE: 2626000 188.807 -52.4714 39.4965 36.0024 163.27 -19.86 38.527 -96.0322 -169.139 PRESSAVG: 2626000 -7.14953 -15.3536 -11.3087 -15.3536 -24.9234 19.4327 -11.3087 19.4328 37.8458 GPRESSAVG: 2626000 -7.01079 -15.2754 -10.8135 -15.798 -24.8622 19.5215 -11.5803 19.6155 37.5583 TIMING: 2626000 CPU: 6855.25, 0.00261372/step Wall: 6855.25, 0.00261372/step, 5.35378 hours remaining, 207.472656 MB of memory in use. ENERGY: 2626000 635.9043 1920.3526 1835.5807 107.0353 -213080.9193 18224.8278 0.0000 0.0000 34593.8837 -155763.3349 299.4819 -190357.2186 -155670.1229 298.6450 29.7475 60.9794 562901.0951 1.9243 1.8951 PRESSURE: 2627000 -74.414 51.3373 -139.897 51.3383 -161.447 -25.2531 -139.897 -25.2519 -30.3038 GPRESSURE: 2627000 -23.3189 123.104 -164.833 -45.4719 -105.374 -3.43241 -44.8311 24.3326 -38.5815 PRESSAVG: 2627000 -8.55324 -14.7898 14.0498 -14.7898 32.4023 22.3474 14.0498 22.3475 -17.6781 GPRESSAVG: 2627000 -8.60053 -14.6282 14.4357 -14.8761 32.4629 22.1204 14.0872 22.8861 -17.4496 TIMING: 2627000 CPU: 6857.81, 0.00255937/step Wall: 6857.81, 0.00255937/step, 5.24174 hours remaining, 207.609375 MB of memory in use. ENERGY: 2627000 630.9868 1852.7870 1828.0674 98.9431 -213213.8365 18117.9453 0.0000 0.0000 34487.8694 -156197.2374 298.5641 -190685.1068 -156110.4474 298.5898 -88.7216 -55.7582 562494.0105 2.0570 2.1376 PRESSURE: 2628000 -100.108 -86.1879 98.8633 -86.1885 -145.923 167.525 98.8631 167.525 -26.5574 GPRESSURE: 2628000 -43.4433 -82.5071 146.396 -121.001 -143.558 141.801 41.7119 116.435 11.6477 PRESSAVG: 2628000 10.2155 0.940762 10.9555 0.940757 -17.9344 -18.8109 10.9555 -18.8109 5.14398 GPRESSAVG: 2628000 10.3124 0.977899 10.5524 0.838814 -18.1726 -18.6884 10.9253 -19.4384 5.31479 TIMING: 2628000 CPU: 6860.36, 0.00255845/step Wall: 6860.36, 0.00255845/step, 5.23913 hours remaining, 207.609375 MB of memory in use. ENERGY: 2628000 637.9437 1857.9570 1826.4046 103.8915 -212915.0249 18166.2776 0.0000 0.0000 34445.8817 -155876.6688 298.2006 -190322.5506 -155778.9241 298.5481 -90.8629 -58.4514 563020.8418 -0.8583 -0.8485 LDB: ============= START OF LOAD BALANCING ============== 6864.38 LDB: ============== END OF LOAD BALANCING =============== 6864.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6864.38 LDB: ============= START OF LOAD BALANCING ============== 6864.64 LDB: Largest compute 5785 load 0.024798 is 20.7% of average load 0.119599 LDB: Average compute 0.001353 is 1.1% of average load 0.119599 LDB: TIME 6864.64 LOAD: AVG 0.119599 MAX 0.159723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.887 MB LDB: TIME 6864.64 LOAD: AVG 0.119599 MAX 0.159723 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.887 MB LDB: TIME 6864.64 LOAD: AVG 0.119599 MAX 0.159723 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.887 MB LDB: ============== END OF LOAD BALANCING =============== 6864.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6864.65 PRESSURE: 2629000 -32.6377 -88.0612 35.7214 -88.0608 107.468 -178.715 35.7219 -178.715 130.083 GPRESSURE: 2629000 -18.4852 -88.9398 48.9401 -70.7416 134.616 -167.245 -64.7376 -221.477 188.712 PRESSAVG: 2629000 -20.4535 21.7969 -31.0679 21.7969 33.347 13.4496 -31.068 13.4495 -16.5512 GPRESSAVG: 2629000 -20.5166 21.8153 -30.9673 21.5307 33.3624 13.3571 -31.3849 13.6909 -16.5327 TIMING: 2629000 CPU: 6862.94, 0.00257146/step Wall: 6862.94, 0.00257146/step, 5.26506 hours remaining, 206.558594 MB of memory in use. ENERGY: 2629000 632.8097 1833.4217 1853.9311 105.8308 -213454.7901 18522.2289 0.0000 0.0000 34756.8638 -155749.7042 300.8928 -190506.5679 -155654.7284 298.7799 68.3043 101.6143 563161.0005 -1.2192 -1.2290 PRESSURE: 2630000 -29.2122 61.9979 114.118 61.9972 17.4205 -10.1472 114.117 -10.1468 -128.678 GPRESSURE: 2630000 26.4211 113.995 62.4969 -1.80663 37.3939 -6.47453 123.246 112.199 -101.937 PRESSAVG: 2630000 -8.72259 -29.0016 -7.61664 -29.0016 4.39071 -0.0241824 -7.61664 -0.024189 16.9304 GPRESSAVG: 2630000 -8.76866 -29.3128 -7.81457 -28.6201 4.17167 0.148513 -7.38609 0.186876 16.9129 TIMING: 2630000 CPU: 6865.5, 0.00256227/step Wall: 6865.5, 0.00256227/step, 5.24553 hours remaining, 206.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630000 586.8944 1855.4185 1807.8685 112.5038 -212652.6459 17971.1705 0.0000 0.0000 34567.5270 -155751.2632 299.2537 -190318.7901 -155651.8893 299.0711 -46.8233 -12.7072 563825.4073 4.1995 4.1053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2630000 WRITING COORDINATES TO RESTART FILE AT STEP 2630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2631000 169.512 5.35572 75.2166 5.35499 28.6673 -51.2129 75.2164 -51.215 -91.0092 GPRESSURE: 2631000 215.201 78.6577 57.1891 -36.4241 37.1668 -2.13702 85.2313 -69.9212 -51.8964 PRESSAVG: 2631000 -9.42906 21.1284 32.1126 21.1283 20.2473 -3.01598 32.1126 -3.01603 -15.0713 GPRESSAVG: 2631000 -9.47969 21.0997 32.2126 21.2229 20.509 -3.0831 32.1328 -3.00019 -15.1856 TIMING: 2631000 CPU: 6868.08, 0.0025841/step Wall: 6868.08, 0.0025841/step, 5.28952 hours remaining, 206.558594 MB of memory in use. ENERGY: 2631000 645.2336 1967.9356 1845.8499 116.8906 -213452.7841 18419.7114 0.0000 0.0000 34807.8351 -155649.3279 301.3341 -190457.1631 -155561.7335 299.0214 35.7235 66.8237 562249.5597 -1.4177 -1.3854 PRESSURE: 2632000 -109.745 21.8947 44.7187 21.8948 12.0338 -71.1241 44.7187 -71.1248 -127.432 GPRESSURE: 2632000 -56.2453 -11.0065 9.02964 48.3478 16.3941 -112.764 33.9206 -59.9444 -94.0497 PRESSAVG: 2632000 2.4662 17.3597 13.9629 17.3597 -45.8022 58.093 13.963 58.0931 33.2083 GPRESSAVG: 2632000 2.78556 17.7684 14.0765 17.1023 -46.1944 57.9683 13.7812 58.1157 33.1125 TIMING: 2632000 CPU: 6870.65, 0.00256386/step Wall: 6870.65, 0.00256386/step, 5.24736 hours remaining, 206.558594 MB of memory in use. ENERGY: 2632000 623.7284 1865.9344 1806.5775 96.7059 -212783.4609 18200.8794 0.0000 0.0000 34597.7319 -155591.9033 299.5152 -190189.6352 -155489.5746 299.1737 -75.0476 -44.6336 563938.5598 -3.3759 -3.4321 LDB: ============= START OF LOAD BALANCING ============== 6874.66 LDB: ============== END OF LOAD BALANCING =============== 6874.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6874.66 LDB: ============= START OF LOAD BALANCING ============== 6874.92 LDB: Largest compute 5785 load 0.023837 is 19.9% of average load 0.119676 LDB: Average compute 0.001356 is 1.1% of average load 0.119676 LDB: TIME 6874.93 LOAD: AVG 0.119676 MAX 0.161571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 6874.93 LOAD: AVG 0.119676 MAX 0.161571 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.363 MB LDB: TIME 6874.93 LOAD: AVG 0.119676 MAX 0.161571 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.363 MB LDB: ============== END OF LOAD BALANCING =============== 6874.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6874.93 PRESSURE: 2633000 -148.55 37.798 -17.6982 37.7982 -238.818 -33.6507 -17.6987 -33.6508 -72.9281 GPRESSURE: 2633000 -86.3044 67.8097 -96.7013 73.805 -266.353 -146.996 5.00999 -53.3561 -10.4761 PRESSAVG: 2633000 30.416 3.10475 10.1882 3.10475 -14.2286 36.1603 10.1883 36.1603 -12.9422 GPRESSAVG: 2633000 30.171 2.977 10.2598 3.14155 -14.0634 36.396 10.2135 36.1647 -12.9818 TIMING: 2633000 CPU: 6873.22, 0.00257326/step Wall: 6873.22, 0.00257326/step, 5.2659 hours remaining, 205.667969 MB of memory in use. ENERGY: 2633000 648.5102 1885.5317 1844.8284 108.9731 -212884.5336 17941.7347 0.0000 0.0000 34830.5698 -155624.3857 301.5309 -190454.9556 -155520.0670 299.2256 -153.4322 -121.0445 561287.6649 1.0817 1.0420 PRESSURE: 2634000 -226.574 -44.6004 26.1069 -44.5999 -182.329 -52.5502 26.1077 -52.551 -159.55 GPRESSURE: 2634000 -217.1 -75.9853 -5.97407 -119.54 -144.256 -30.6663 85.4252 -65.0784 -118.646 PRESSAVG: 2634000 34.1972 15.9585 1.9032 15.9585 -32.7022 -27.2779 1.90321 -27.2779 14.0126 GPRESSAVG: 2634000 33.8179 16.0841 1.65993 15.6179 -32.7941 -27.5644 2.11206 -27.647 14.1863 TIMING: 2634000 CPU: 6875.78, 0.00255823/step Wall: 6875.78, 0.00255823/step, 5.23443 hours remaining, 205.863281 MB of memory in use. ENERGY: 2634000 606.5538 1884.6468 1832.8303 107.6208 -212549.3920 17804.3490 0.0000 0.0000 34507.4350 -155805.9562 298.7335 -190313.3912 -155713.0585 298.7735 -189.4844 -160.0008 562939.0419 5.1692 5.0700 PRESSURE: 2635000 -314.084 20.4447 31.4887 20.4452 -321.687 33.483 31.4895 33.4831 -121.638 GPRESSURE: 2635000 -260.817 109.843 32.1738 -55.2532 -298.132 72.26 11.8339 -58.2059 -106.025 PRESSAVG: 2635000 28.7511 -1.7368 11.1947 -1.73681 -13.5544 5.64243 11.1947 5.64245 0.300518 GPRESSAVG: 2635000 28.9485 -1.82585 11.9709 -1.66023 -13.4883 5.46949 10.9824 6.06603 0.0441415 TIMING: 2635000 CPU: 6878.34, 0.00255885/step Wall: 6878.34, 0.00255885/step, 5.23499 hours remaining, 205.863281 MB of memory in use. ENERGY: 2635000 649.3972 1865.4963 1843.6956 110.8287 -212790.2868 17980.2059 0.0000 0.0000 34299.9694 -156040.6936 296.9375 -190340.6630 -155942.5802 298.8135 -252.4694 -221.6580 563626.7517 5.1657 5.1681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2635000 WRITING COORDINATES TO RESTART FILE AT STEP 2635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2636000 64.8334 -124.759 -240.945 -124.76 106.403 148.534 -240.945 148.536 10.8723 GPRESSURE: 2636000 139.032 -119.347 -179.707 -77.6469 130.198 222.404 -262.702 138.926 6.22017 PRESSAVG: 2636000 -0.186974 11.2628 23.1476 11.2629 -27.6801 30.5032 23.1476 30.5032 36.1409 GPRESSAVG: 2636000 0.0510708 11.0611 22.4947 11.6376 -27.6187 30.3837 23.4846 30.1052 36.0435 TIMING: 2636000 CPU: 6880.99, 0.00265518/step Wall: 6880.99, 0.00265518/step, 5.43131 hours remaining, 205.863281 MB of memory in use. ENERGY: 2636000 689.0580 1896.4473 1836.3316 109.3199 -213640.6352 18432.9093 0.0000 0.0000 34664.0643 -156012.5048 300.0895 -190676.5691 -155914.0107 299.0086 60.7030 91.8170 560642.4912 2.7580 2.8253 LDB: ============= START OF LOAD BALANCING ============== 6885.01 LDB: ============== END OF LOAD BALANCING =============== 6885.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6885.01 LDB: ============= START OF LOAD BALANCING ============== 6885.27 LDB: Largest compute 5785 load 0.024579 is 20.5% of average load 0.119621 LDB: Average compute 0.001352 is 1.1% of average load 0.119621 LDB: TIME 6885.27 LOAD: AVG 0.119621 MAX 0.162133 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.793 MB LDB: TIME 6885.27 LOAD: AVG 0.119621 MAX 0.162133 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: TIME 6885.27 LOAD: AVG 0.119621 MAX 0.162133 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6885.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6885.28 PRESSURE: 2637000 -64.2963 114.889 127.271 114.89 29.9927 5.84512 127.27 5.84371 -31.8519 GPRESSURE: 2637000 -60.3731 77.7217 78.1444 117.496 72.5914 28.2577 146.644 31.9848 13.4107 PRESSAVG: 2637000 17.5656 20.9621 5.23054 20.9621 6.80628 8.29401 5.23056 8.29399 -17.421 GPRESSAVG: 2637000 17.3802 21.0897 5.21362 21.2193 6.95564 8.22154 5.15991 8.31895 -17.3365 TIMING: 2637000 CPU: 6883.56, 0.00256904/step Wall: 6883.56, 0.00256904/step, 5.25441 hours remaining, 205.468750 MB of memory in use. ENERGY: 2637000 673.8025 1857.2121 1843.9611 119.9751 -212763.7176 18047.9323 0.0000 0.0000 34356.2394 -155864.5951 297.4246 -190220.8345 -155773.5407 298.5749 -22.0518 8.5430 561472.3537 2.3169 2.3331 PRESSURE: 2638000 -1.03312 79.1699 183.458 79.1704 333.097 -6.8593 183.459 -6.86041 181.142 GPRESSURE: 2638000 57.385 84.1379 137.749 114.125 337.534 -14.7973 209.828 -24.8347 207.496 PRESSAVG: 2638000 11.9885 31.6392 15.0682 31.6392 -15.9088 -11.9554 15.0682 -11.9554 4.61081 GPRESSAVG: 2638000 11.9822 31.4709 15.2022 31.0086 -16.103 -11.4213 14.8804 -12.0336 4.97195 TIMING: 2638000 CPU: 6886.12, 0.00256375/step Wall: 6886.12, 0.00256375/step, 5.24286 hours remaining, 205.671875 MB of memory in use. ENERGY: 2638000 630.8361 1908.3988 1858.2273 109.6685 -213807.4111 18630.5000 0.0000 0.0000 34705.4283 -155964.3522 300.4476 -190669.7805 -155866.5519 299.2862 171.0684 200.8049 559779.2372 0.2302 0.2837 PRESSURE: 2639000 132.153 92.4984 -25.3958 92.4988 106.697 104.496 -25.3968 104.497 187.181 GPRESSURE: 2639000 121.673 53.2674 -40.1651 67.4785 163.993 102.677 -43.3327 112.739 239.963 PRESSAVG: 2639000 -14.0957 -1.18436 24.9971 -1.18435 21.8891 7.78083 24.9971 7.7808 -0.372361 GPRESSAVG: 2639000 -13.9905 -1.35092 24.6762 -0.705239 22.0279 7.63319 25.6125 7.58688 -0.766716 TIMING: 2639000 CPU: 6888.69, 0.00256265/step Wall: 6888.69, 0.00256265/step, 5.2399 hours remaining, 205.671875 MB of memory in use. ENERGY: 2639000 586.9992 1902.4521 1820.6863 107.1878 -213254.8695 18387.9770 0.0000 0.0000 34523.6381 -155925.9289 298.8738 -190449.5670 -155828.8226 298.6282 142.0102 175.2098 561401.0819 2.4737 2.4236 PRESSURE: 2640000 -325.378 41.5024 -26.0546 41.5031 -103.049 -86.5314 -26.0549 -86.5323 7.8874 GPRESSURE: 2640000 -296.399 68.3738 -89.647 71.6799 -92.7206 -123.519 3.41857 -13.9447 65.5545 PRESSAVG: 2640000 -5.75332 26.6716 -15.9961 26.6716 27.9196 0.924589 -15.9961 0.92465 -12.8752 GPRESSAVG: 2640000 -5.57812 27.0393 -16.0909 26.2055 27.9027 0.2088 -16.3373 1.63033 -12.7402 TIMING: 2640000 CPU: 6891.25, 0.00256683/step Wall: 6891.25, 0.00256683/step, 5.24775 hours remaining, 205.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640000 603.8512 1953.4065 1807.6833 106.0015 -212681.5297 18040.8410 0.0000 0.0000 34289.0258 -155880.7203 296.8427 -190169.7462 -155793.0225 298.9470 -140.1798 -107.8552 563690.3822 3.0970 3.1948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2640000 WRITING COORDINATES TO RESTART FILE AT STEP 2640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6895.31 LDB: ============== END OF LOAD BALANCING =============== 6895.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6895.31 LDB: ============= START OF LOAD BALANCING ============== 6895.57 LDB: Largest compute 5785 load 0.023560 is 19.7% of average load 0.119681 LDB: Average compute 0.001353 is 1.1% of average load 0.119681 LDB: TIME 6895.57 LOAD: AVG 0.119681 MAX 0.161883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 6895.57 LOAD: AVG 0.119681 MAX 0.161883 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: TIME 6895.57 LOAD: AVG 0.119681 MAX 0.161883 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6895.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6895.58 PRESSURE: 2641000 45.5352 249.242 -76.3538 249.243 -67.5846 102.755 -76.3539 102.754 -57.1969 GPRESSURE: 2641000 47.8555 295.371 -129.856 176.54 -4.38356 111.197 12.3503 14.6625 -33.1514 PRESSAVG: 2641000 8.29272 -22.1081 4.4435 -22.1081 -25.1992 15.4798 4.4435 15.4798 10.5651 GPRESSAVG: 2641000 8.01324 -22.6107 5.20526 -21.7529 -25.346 16.6661 3.87995 15.1208 10.6968 TIMING: 2641000 CPU: 6893.86, 0.00260932/step Wall: 6893.86, 0.00260932/step, 5.33388 hours remaining, 205.214844 MB of memory in use. ENERGY: 2641000 615.9000 1859.5822 1817.5509 111.8053 -212928.2187 18150.8368 0.0000 0.0000 34251.0074 -156121.5362 296.5136 -190372.5436 -156022.9882 298.3698 -26.4154 3.4402 562732.7075 -2.1138 -2.2120 PRESSURE: 2642000 -327.076 -48.1433 -15.4064 -48.1436 -418.163 103.077 -15.4062 103.077 -356.84 GPRESSURE: 2642000 -301.785 -62.2302 -20.7826 -47.9475 -320.578 142.609 -24.3239 123.736 -380.55 PRESSAVG: 2642000 -12.9975 0.940163 4.36787 0.940136 -0.133658 -24.0666 4.36791 -24.0666 18.5023 GPRESSAVG: 2642000 -12.9326 1.48972 3.88848 1.22624 0.140178 -24.6408 5.00387 -24.1084 18.1898 TIMING: 2642000 CPU: 6896.42, 0.00255922/step Wall: 6896.42, 0.00255922/step, 5.23077 hours remaining, 205.214844 MB of memory in use. ENERGY: 2642000 676.9977 1889.7517 1839.1595 111.3850 -212573.8310 17706.5594 0.0000 0.0000 34322.2775 -156027.7001 297.1306 -190349.9776 -155933.3468 298.1323 -367.3598 -334.3042 562383.4245 1.7904 1.7991 PRESSURE: 2643000 99.4472 -50.5318 185.397 -50.5309 -18.5547 -12.5428 185.398 -12.5415 178.374 GPRESSURE: 2643000 57.1751 -73.4292 230.392 30.4089 30.8661 -65.5633 106.845 135.751 263.309 PRESSAVG: 2643000 17.779 1.02993 0.378396 1.02988 -30.2175 -17.6136 0.378413 -17.6136 38.8547 GPRESSAVG: 2643000 17.8003 0.531458 0.677011 1.04084 -30.5234 -18.0867 -0.360026 -17.4611 39.1472 TIMING: 2643000 CPU: 6898.98, 0.00256213/step Wall: 6898.98, 0.00256213/step, 5.236 hours remaining, 205.214844 MB of memory in use. ENERGY: 2643000 646.7944 1845.1922 1836.7694 116.5569 -213018.9565 18247.0606 0.0000 0.0000 34749.1717 -155577.4113 300.8262 -190326.5830 -155474.3159 298.9167 86.4221 117.1168 560638.9980 8.8054 8.8080 PRESSURE: 2644000 -121.216 -93.1612 -133.281 -93.1612 168.21 -85.6161 -133.281 -85.6159 -101.566 GPRESSURE: 2644000 -96.171 -121.452 -183.215 -62.8092 184.287 -64.7436 -10.9004 -137.065 -41.8359 PRESSAVG: 2644000 1.2811 7.63327 15.5678 7.6333 -22.7382 -5.06867 15.5678 -5.06871 17.5016 GPRESSAVG: 2644000 1.366 8.04532 15.7083 7.38686 -22.613 -4.74249 15.654 -5.08955 17.3434 TIMING: 2644000 CPU: 6901.54, 0.00255709/step Wall: 6901.54, 0.00255709/step, 5.22498 hours remaining, 205.226562 MB of memory in use. ENERGY: 2644000 634.4590 1911.4281 1835.4948 114.2431 -212428.3676 17954.6874 0.0000 0.0000 34667.2099 -155310.8453 300.1167 -189978.0552 -155217.2843 299.8071 -18.1910 15.4268 562020.6090 -1.3185 -1.3012 LDB: ============= START OF LOAD BALANCING ============== 6905.56 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6905.56 LDB: =============== DONE WITH MIGRATION ================ 6905.56 LDB: ============= START OF LOAD BALANCING ============== 6905.82 LDB: Largest compute 5786 load 0.024831 is 20.7% of average load 0.119734 LDB: Average compute 0.001351 is 1.1% of average load 0.119734 LDB: TIME 6905.82 LOAD: AVG 0.119734 MAX 0.162116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 6905.82 LOAD: AVG 0.119734 MAX 0.162116 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.777 MB LDB: TIME 6905.82 LOAD: AVG 0.119734 MAX 0.162116 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.777 MB LDB: ============== END OF LOAD BALANCING =============== 6905.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6905.83 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2645000 WRITING COORDINATES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2645000 217.96 -32.6909 -123.575 -32.6897 117.691 38.0679 -123.576 38.0692 395.161 GPRESSURE: 2645000 267.995 -88.4261 -170.437 12.6378 172.874 16.1627 -85.1883 86.6707 377.894 PRESSAVG: 2645000 0.978711 14.1663 -22.6819 14.1663 -15.4971 -8.52781 -22.6819 -8.52779 26.1517 GPRESSAVG: 2645000 0.961591 14.1487 -22.978 14.1958 -15.4209 -8.11756 -22.581 -8.70624 26.1799 TIMING: 2645000 CPU: 6904.34, 0.00280343/step Wall: 6904.34, 0.00280343/step, 5.72756 hours remaining, 204.183594 MB of memory in use. ENERGY: 2645000 628.2652 1882.0425 1883.5952 113.3554 -213401.1744 18439.8309 0.0000 0.0000 34745.6077 -155708.4775 300.7954 -190454.0852 -155613.7367 299.9920 243.6038 272.9212 562376.5495 3.8778 3.9069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2645000 WRITING VELOCITIES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2646000 138.744 90.9442 -76.8236 90.9454 13.4591 55.9987 -76.8227 56.0006 264.513 GPRESSURE: 2646000 116.923 97.5123 -30.176 74.0073 56.8732 123.051 -98.3078 62.2923 333.269 PRESSAVG: 2646000 2.29953 -9.47966 -10.512 -9.47968 -30.4305 -19.2127 -10.512 -19.2128 35.6926 GPRESSAVG: 2646000 2.50022 -9.40908 -10.9739 -9.58592 -30.3393 -19.6108 -10.505 -19.3239 35.5403 TIMING: 2646000 CPU: 6906.91, 0.00256425/step Wall: 6906.91, 0.00256425/step, 5.23819 hours remaining, 204.183594 MB of memory in use. ENERGY: 2646000 619.3451 1936.6515 1845.2540 101.6071 -213436.4935 18426.5506 0.0000 0.0000 34599.5785 -155907.5066 299.5312 -190507.0851 -155806.8563 298.4425 138.9052 169.0216 561109.4591 2.5205 2.5671 PRESSURE: 2647000 358.669 35.5659 -33.5609 35.5655 224.453 -67.2034 -33.5617 -67.2044 14.4163 GPRESSURE: 2647000 348.873 -22.8913 -156.364 25.3251 291.705 -67.0813 49.7866 -34.4573 46.6113 PRESSAVG: 2647000 -16.7332 14.6674 7.11532 14.6674 -10.1706 0.391805 7.11533 0.391803 38.6479 GPRESSAVG: 2647000 -17.086 14.6687 6.86482 14.8267 -9.98834 0.359257 7.23792 0.566166 38.7116 TIMING: 2647000 CPU: 6909.47, 0.00256636/step Wall: 6909.47, 0.00256636/step, 5.24179 hours remaining, 204.386719 MB of memory in use. ENERGY: 2647000 625.2054 1883.2982 1843.3438 113.4463 -213088.6583 18290.4233 0.0000 0.0000 34521.1875 -155811.7536 298.8526 -190332.9412 -155720.5490 299.0218 199.1793 229.0632 561556.4957 3.9147 3.8791 PRESSURE: 2648000 60.4733 -124.244 -156.667 -124.243 -22.9248 31.9795 -156.668 31.9796 -131.817 GPRESSURE: 2648000 153.84 -39.8768 -92.6888 -165.952 -74.7995 -6.25043 -183.466 -10.0744 -75.4429 PRESSAVG: 2648000 -3.02069 -5.41023 -1.15682 -5.41022 -2.91327 1.04124 -1.15682 1.04128 -4.64445 GPRESSAVG: 2648000 -2.82066 -5.51658 -0.837452 -5.29109 -3.08109 1.16386 -0.942787 0.995931 -4.59326 TIMING: 2648000 CPU: 6912.04, 0.00256006/step Wall: 6912.04, 0.00256006/step, 5.2282 hours remaining, 204.386719 MB of memory in use. ENERGY: 2648000 630.1086 1904.0543 1826.4952 108.4104 -212927.5246 18230.5046 0.0000 0.0000 34611.7702 -155616.1813 299.6368 -190227.9515 -155522.9310 299.0575 -31.4228 1.1992 563131.4799 -3.5261 -3.4983 LDB: ============= START OF LOAD BALANCING ============== 6916.06 LDB: ============== END OF LOAD BALANCING =============== 6916.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6916.06 LDB: ============= START OF LOAD BALANCING ============== 6916.31 LDB: Largest compute 5785 load 0.024131 is 20.2% of average load 0.119674 LDB: Average compute 0.001353 is 1.1% of average load 0.119674 LDB: TIME 6916.32 LOAD: AVG 0.119674 MAX 0.16162 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.953 MB LDB: TIME 6916.32 LOAD: AVG 0.119674 MAX 0.16162 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.156 MB LDB: TIME 6916.32 LOAD: AVG 0.119674 MAX 0.16162 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.156 MB LDB: ============== END OF LOAD BALANCING =============== 6916.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6916.33 PRESSURE: 2649000 141.429 -163.977 178.294 -163.976 114.225 -14.6307 178.294 -14.6301 224.662 GPRESSURE: 2649000 220.535 -279.708 184.965 -127.797 137.458 9.40596 199.876 -63.9913 213.877 PRESSAVG: 2649000 39.6196 -13.777 18.0147 -13.777 -5.01201 27.9336 18.0146 27.9336 -6.502 GPRESSAVG: 2649000 39.5688 -13.9251 18.2503 -13.3049 -5.05022 27.4315 17.9266 28.5956 -6.28849 TIMING: 2649000 CPU: 6914.61, 0.00257635/step Wall: 6914.61, 0.00257635/step, 5.26077 hours remaining, 206.972656 MB of memory in use. ENERGY: 2649000 656.9088 1851.0005 1846.0421 120.7467 -213508.3640 18519.9806 0.0000 0.0000 34752.4002 -155761.2850 300.8542 -190513.6853 -155666.2444 298.9403 160.1053 190.6234 560371.1817 9.3685 9.4100 PRESSURE: 2650000 127.576 -47.6951 -21.824 -47.6953 -297.742 -137.597 -21.8243 -137.595 69.3292 GPRESSURE: 2650000 152.463 -81.187 -92.1767 -65.5656 -223.505 -206.8 -48.6179 -50.0103 83.1746 PRESSAVG: 2650000 -18.8723 22.1528 28.7328 22.1528 -0.841672 13.7144 28.7327 13.7144 33.4669 GPRESSAVG: 2650000 -18.935 22.3762 28.2892 22.0327 -0.651223 14.2484 28.4727 12.8765 33.2916 TIMING: 2650000 CPU: 6917.17, 0.00255882/step Wall: 6917.17, 0.00255882/step, 5.22427 hours remaining, 207.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2650000 632.8101 1869.9133 1806.6269 98.6976 -213241.9017 18246.6869 0.0000 0.0000 34550.3956 -156036.7712 299.1054 -190587.1669 -155943.9792 299.2223 -33.6123 4.0443 562089.8400 4.5843 4.5685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2650000 WRITING COORDINATES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2651000 137.196 27.4187 -47.9414 27.4189 26.9733 -178.786 -47.9422 -178.786 -170.862 GPRESSURE: 2651000 165.825 18.0285 -74.9732 67.9243 70.5748 -67.7866 -29.1219 -179.109 -133.667 PRESSAVG: 2651000 -6.78955 -46.5238 -14.4646 -46.5238 -8.78469 -7.58651 -14.4646 -7.58644 6.18058 GPRESSAVG: 2651000 -6.77977 -46.5912 -14.4405 -46.4307 -8.71873 -7.53627 -14.2139 -7.84969 6.09908 TIMING: 2651000 CPU: 6922.33, 0.00515782/step Wall: 6922.33, 0.00515782/step, 10.5291 hours remaining, 207.042969 MB of memory in use. ENERGY: 2651000 605.3356 1890.5664 1834.3950 118.1186 -213474.3484 18279.5390 0.0000 0.0000 34360.5872 -156385.8066 297.4622 -190746.3938 -156291.6244 297.8972 -2.2311 34.2443 560668.8298 -3.1312 -3.1331 PRESSURE: 2652000 163.014 87.1673 -47.5088 87.1678 358.262 -68.6647 -47.5087 -68.6631 243.715 GPRESSURE: 2652000 239.506 23.8138 -54.6817 90.4567 364.993 -25.3582 -62.4753 -76.8272 267.119 PRESSAVG: 2652000 60.9191 -1.45698 -32.2787 -1.45693 -15.3468 -4.48713 -32.2787 -4.48708 -44.8392 GPRESSAVG: 2652000 60.8529 -1.71859 -32.1341 -1.48207 -15.516 -4.41774 -32.0394 -4.56791 -44.6752 TIMING: 2652000 CPU: 6924.89, 0.00256215/step Wall: 6924.89, 0.00256215/step, 5.22963 hours remaining, 207.042969 MB of memory in use. ENERGY: 2652000 617.2739 1870.4442 1851.1839 112.2786 -213644.0491 18582.1440 0.0000 0.0000 34588.8970 -156021.8276 299.4387 -190610.7246 -155936.9017 297.3010 254.9968 290.5397 560257.0928 0.2444 0.2206 LDB: ============= START OF LOAD BALANCING ============== 6928.91 LDB: ============== END OF LOAD BALANCING =============== 6928.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6928.91 LDB: ============= START OF LOAD BALANCING ============== 6929.17 LDB: Largest compute 5785 load 0.025542 is 21.4% of average load 0.119623 LDB: Average compute 0.001356 is 1.1% of average load 0.119623 LDB: TIME 6929.17 LOAD: AVG 0.119623 MAX 0.162355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.129 MB LDB: TIME 6929.17 LOAD: AVG 0.119623 MAX 0.162355 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.148 MB LDB: TIME 6929.17 LOAD: AVG 0.119623 MAX 0.162355 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.148 MB LDB: ============== END OF LOAD BALANCING =============== 6929.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6929.18 PRESSURE: 2653000 -253.762 -80.2152 169.816 -80.2155 -150.771 -75.348 169.817 -75.3493 17.6081 GPRESSURE: 2653000 -184.48 -41.4731 199.129 -121.036 -146.158 -52.4145 171.508 36.2984 39.8801 PRESSAVG: 2653000 8.06894 15.6632 -21.383 15.6631 -8.9036 -30.9831 -21.383 -30.9831 -13.7803 GPRESSAVG: 2653000 8.34289 15.7237 -21.5861 15.333 -8.64861 -30.808 -21.6237 -30.8773 -14.3542 TIMING: 2653000 CPU: 6927.47, 0.00257966/step Wall: 6927.47, 0.00257966/step, 5.26466 hours remaining, 206.636719 MB of memory in use. ENERGY: 2653000 647.3460 1871.8464 1824.2670 112.1259 -212775.0797 17953.8904 0.0000 0.0000 34375.5386 -155990.0654 297.5917 -190365.6040 -155895.6196 298.0640 -128.9747 -96.9194 562590.7926 -4.8717 -4.8867 PRESSURE: 2654000 -1.3556 24.4655 -35.0897 24.4651 -58.8977 53.1766 -35.0885 53.1772 -316.486 GPRESSURE: 2654000 66.9916 12.0001 -40.0228 10.8171 -61.1887 125.794 -47.2591 0.426659 -272.568 PRESSAVG: 2654000 25.0053 35.214 -3.51922 35.214 -21.2311 -7.56943 -3.51921 -7.56946 -13.0385 GPRESSAVG: 2654000 24.8981 35.0204 -3.02672 35.2994 -21.093 -7.71299 -4.0246 -7.71059 -12.9405 TIMING: 2654000 CPU: 6930.04, 0.00257006/step Wall: 6930.04, 0.00257006/step, 5.24434 hours remaining, 206.875000 MB of memory in use. ENERGY: 2654000 636.7165 1838.3146 1834.7610 103.4351 -213054.6946 18218.1344 0.0000 0.0000 34361.0590 -156062.2739 297.4663 -190423.3329 -155967.8015 298.1084 -125.5798 -88.9216 563110.1838 -3.0881 -3.0451 PRESSURE: 2655000 325.12 92.3541 107.859 92.3532 -48.7493 -116.077 107.859 -116.075 64.9532 GPRESSURE: 2655000 389.737 26.0664 214.46 41.2023 -68.4279 -138.071 104.545 -110.652 128.941 PRESSAVG: 2655000 2.67081 14.5467 -21.9554 14.5467 -13.7919 21.1525 -21.9554 21.1526 -7.91384 GPRESSAVG: 2655000 2.67875 14.5332 -22.9485 14.0395 -13.9837 21.077 -21.4452 21.1895 -7.766 TIMING: 2655000 CPU: 6932.61, 0.0025669/step Wall: 6932.61, 0.0025669/step, 5.23719 hours remaining, 206.890625 MB of memory in use. ENERGY: 2655000 666.2141 1874.8816 1864.2271 115.1630 -213356.0041 18511.3150 0.0000 0.0000 34844.6549 -155479.5485 301.6529 -190324.2033 -155381.7536 299.5073 113.7746 150.0834 561320.2902 -6.3450 -6.3570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2655000 WRITING COORDINATES TO RESTART FILE AT STEP 2655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2656000 1.58264 -81.0823 -55.1726 -81.0828 -34.2439 -72.4269 -55.1733 -72.4276 -1.69422 GPRESSURE: 2656000 14.6395 -175.452 10.0323 -28.0862 5.27386 -117.084 46.5334 9.90097 53.3245 PRESSAVG: 2656000 -15.4786 14.6161 31.8473 14.6161 6.49122 -0.949208 31.8472 -0.949251 14.37 GPRESSAVG: 2656000 -15.5288 14.8809 32.248 14.7086 6.5297 -0.994918 31.9812 -1.2532 14.4083 TIMING: 2656000 CPU: 6935.2, 0.00258999/step Wall: 6935.2, 0.00258999/step, 5.28358 hours remaining, 206.890625 MB of memory in use. ENERGY: 2656000 634.6362 1846.9477 1863.4497 121.7917 -212878.5357 18184.1020 0.0000 0.0000 34667.8178 -155559.7906 300.1220 -190227.6083 -155461.9069 299.8575 -11.4518 24.4126 563859.9138 1.7942 1.8031 LDB: ============= START OF LOAD BALANCING ============== 6939.21 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6939.21 LDB: =============== DONE WITH MIGRATION ================ 6939.22 LDB: ============= START OF LOAD BALANCING ============== 6939.47 LDB: Largest compute 5785 load 0.025282 is 21.1% of average load 0.119699 LDB: Average compute 0.001359 is 1.1% of average load 0.119699 LDB: TIME 6939.47 LOAD: AVG 0.119699 MAX 0.160885 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.848 MB LDB: TIME 6939.48 LOAD: AVG 0.119699 MAX 0.160885 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.852 MB LDB: TIME 6939.48 LOAD: AVG 0.119699 MAX 0.160885 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6939.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6939.48 PRESSURE: 2657000 -106.103 -11.7747 50.8622 -11.7749 -96.2787 1.04882 50.8628 1.04805 114.128 GPRESSURE: 2657000 -25.3088 -51.7074 25.5691 -29.9607 -111.716 -12.7424 37.1074 37.4894 167.007 PRESSAVG: 2657000 9.49257 8.85788 -19.377 8.85788 -3.47672 -12.079 -19.3769 -12.079 19.3703 GPRESSAVG: 2657000 9.36588 8.40822 -19.774 8.96624 -3.3378 -11.9075 -18.8978 -11.7456 19.3963 TIMING: 2657000 CPU: 6937.77, 0.00256945/step Wall: 6937.77, 0.00256945/step, 5.24096 hours remaining, 205.941406 MB of memory in use. ENERGY: 2657000 636.8855 1869.1520 1889.5050 99.4892 -212703.2864 18082.2425 0.0000 0.0000 34707.3508 -155418.6613 300.4642 -190126.0121 -155322.7808 300.1376 -29.4179 9.9942 562254.2253 8.4620 8.4748 PRESSURE: 2658000 -227.092 -87.5955 157.519 -87.5954 -132.875 -97.3164 157.519 -97.3164 10.3744 GPRESSURE: 2658000 -171.746 -59.4207 174.696 -108.62 -124.335 -85.9902 185.709 -4.86006 34.5292 PRESSAVG: 2658000 11.46 -22.4116 -11.6167 -22.4116 -21.2685 -14.0981 -11.6167 -14.0981 16.5284 GPRESSAVG: 2658000 11.3455 -21.8897 -11.0227 -22.4974 -21.2807 -14.0819 -12.2937 -14.2615 16.7071 TIMING: 2658000 CPU: 6940.32, 0.00255498/step Wall: 6940.32, 0.00255498/step, 5.21073 hours remaining, 206.144531 MB of memory in use. ENERGY: 2658000 670.9850 1867.1310 1853.0702 91.4747 -212742.2647 18047.0880 0.0000 0.0000 34424.1451 -155788.3707 298.0125 -190212.5158 -155690.5786 299.5298 -116.5310 -87.1842 562106.1037 2.2400 2.2573 PRESSURE: 2659000 -146.086 -7.7598 -100.834 -7.75961 -280.102 -79.4901 -100.834 -79.4897 -201.366 GPRESSURE: 2659000 -113.152 32.4565 -146.902 -110.468 -225.48 -71.0693 -148.217 -56.7354 -195.599 PRESSAVG: 2659000 0.592107 -21.3854 -6.65887 -21.3854 2.44076 -1.64816 -6.65883 -1.64818 2.87594 GPRESSAVG: 2659000 0.672784 -21.293 -7.28062 -21.6829 2.63546 -1.43244 -6.28532 -1.52268 2.86667 TIMING: 2659000 CPU: 6942.87, 0.00255376/step Wall: 6942.87, 0.00255376/step, 5.20754 hours remaining, 206.144531 MB of memory in use. ENERGY: 2659000 656.5468 1829.5979 1835.8642 106.7069 -212820.3355 17910.2811 0.0000 0.0000 34529.0778 -155952.2608 298.9209 -190481.3387 -155852.0229 298.2546 -209.1847 -178.0770 562553.9521 1.9696 2.0583 PRESSURE: 2660000 -250.73 83.5914 329.47 83.5903 9.80944 -33.015 329.468 -33.0135 -98.7651 GPRESSURE: 2660000 -127.237 76.1426 266.083 115.138 -11.5751 -22.0746 275.724 -3.13154 -81.6277 PRESSAVG: 2660000 -31.7011 -6.67604 -7.08367 -6.67606 23.7686 11.0838 -7.0837 11.0838 5.39008 GPRESSAVG: 2660000 -31.6031 -7.14391 -6.64649 -6.7009 24.0278 11.3552 -7.19486 10.7913 5.09606 TIMING: 2660000 CPU: 6945.43, 0.0025598/step Wall: 6945.43, 0.0025598/step, 5.21915 hours remaining, 206.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660000 606.5782 1841.4952 1848.3856 117.0429 -213026.4653 18121.8922 0.0000 0.0000 34501.3731 -155989.6980 298.6810 -190491.0711 -155888.6438 298.2470 -113.2286 -73.4798 561202.7938 -0.8475 -0.8264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2660000 WRITING COORDINATES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6949.47 LDB: ============== END OF LOAD BALANCING =============== 6949.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6949.47 LDB: ============= START OF LOAD BALANCING ============== 6949.73 LDB: Largest compute 5785 load 0.024534 is 20.5% of average load 0.119626 LDB: Average compute 0.001354 is 1.1% of average load 0.119626 LDB: TIME 6949.73 LOAD: AVG 0.119626 MAX 0.165999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.152 MB LDB: TIME 6949.73 LOAD: AVG 0.119626 MAX 0.165999 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.215 MB LDB: TIME 6949.73 LOAD: AVG 0.119626 MAX 0.165999 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.215 MB LDB: ============== END OF LOAD BALANCING =============== 6949.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6949.74 PRESSURE: 2661000 -75.986 10.6302 27.2312 10.6309 10.7929 -85.5361 27.2307 -85.5351 -42.9942 GPRESSURE: 2661000 -45.6838 -83.7675 17.116 90.7169 95.0398 33.8239 57.1427 -132.506 -66.3941 PRESSAVG: 2661000 -3.02034 -34.1564 17.6173 -34.1564 25.2303 23.9544 17.6174 23.9544 -3.75574 GPRESSAVG: 2661000 -3.15362 -33.5919 17.8405 -34.0569 25.0795 23.4925 17.3594 24.4208 -3.52972 TIMING: 2661000 CPU: 6948.03, 0.00259232/step Wall: 6948.03, 0.00259232/step, 5.28473 hours remaining, 205.726562 MB of memory in use. ENERGY: 2661000 612.3121 1843.6737 1831.6858 99.8999 -213149.2159 18394.5657 0.0000 0.0000 34516.5224 -155850.5562 298.8122 -190367.0786 -155755.0425 298.2763 -36.0624 -5.6793 562934.5041 6.1514 6.1321 PRESSURE: 2662000 120.889 -79.7007 40.8371 -79.7025 -68.0452 116.94 40.8386 116.94 -181.953 GPRESSURE: 2662000 116.177 -146.581 3.11487 -3.45611 -29.2385 99.811 47.5031 187.326 -117.123 PRESSAVG: 2662000 -6.52378 -17.2261 35.1341 -17.2261 -1.13449 22.8834 35.134 22.8834 6.67435 GPRESSAVG: 2662000 -6.49398 -17.4188 34.7988 -17.104 -0.944186 23.0893 35.2465 22.4442 6.72257 TIMING: 2662000 CPU: 6950.59, 0.00255863/step Wall: 6950.59, 0.00255863/step, 5.21533 hours remaining, 205.796875 MB of memory in use. ENERGY: 2662000 651.1661 1840.0040 1859.6361 126.1758 -213083.5655 18197.5538 0.0000 0.0000 34537.8295 -155871.2001 298.9966 -190409.0296 -155778.3577 298.7062 -43.0365 -10.0613 561425.1711 -0.3280 -0.2385 PRESSURE: 2663000 39.248 -4.77596 -181.715 -4.77592 -78.4079 -98.7014 -181.716 -98.7028 16.0793 GPRESSURE: 2663000 57.7963 -20.5728 -150.576 -86.0293 6.70418 -111.485 -207.829 -154.344 12.1013 PRESSAVG: 2663000 12.7629 18.0836 17.2976 18.0836 -2.24531 4.74114 17.2975 4.74118 -1.38759 GPRESSAVG: 2663000 12.8537 18.0623 17.5417 18.0039 -2.23192 4.41383 17.1154 5.10062 -1.48544 TIMING: 2663000 CPU: 6953.14, 0.00255602/step Wall: 6953.14, 0.00255602/step, 5.2093 hours remaining, 205.796875 MB of memory in use. ENERGY: 2663000 669.7829 1916.0186 1849.0359 125.8879 -213161.3845 18193.0369 0.0000 0.0000 34502.3660 -155905.2565 298.6896 -190407.6225 -155815.1779 298.8176 -7.6935 25.5340 562428.8761 3.0433 3.0454 PRESSURE: 2664000 -141.505 164.216 53.7979 164.216 -0.968455 89.4301 53.7989 89.4296 -23.8884 GPRESSURE: 2664000 -52.0943 20.8345 86.0681 219.99 -15.8826 87.2516 -7.61228 102.558 9.34451 PRESSAVG: 2664000 3.13406 -10.543 -3.47177 -10.543 19.3863 -19.1193 -3.47174 -19.1193 -14.9658 GPRESSAVG: 2664000 3.05439 -11.265 -3.13838 -10.1891 19.528 -18.8383 -3.80797 -19.6434 -14.929 TIMING: 2664000 CPU: 6955.7, 0.00256206/step Wall: 6955.7, 0.00256206/step, 5.22091 hours remaining, 205.796875 MB of memory in use. ENERGY: 2664000 639.0920 1907.9533 1865.0649 106.4779 -213154.9665 18275.6300 0.0000 0.0000 34534.3925 -155826.3560 298.9669 -190360.7485 -155723.0013 298.4710 -55.4538 -19.5441 562806.1384 2.5182 2.5511 LDB: ============= START OF LOAD BALANCING ============== 6959.72 LDB: ============== END OF LOAD BALANCING =============== 6959.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6959.73 LDB: ============= START OF LOAD BALANCING ============== 6959.98 LDB: Largest compute 5786 load 0.024229 is 20.3% of average load 0.119637 LDB: Average compute 0.001363 is 1.1% of average load 0.119637 LDB: TIME 6959.99 LOAD: AVG 0.119637 MAX 0.16454 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.387 MB LDB: TIME 6959.99 LOAD: AVG 0.119637 MAX 0.16454 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.387 MB LDB: TIME 6959.99 LOAD: AVG 0.119637 MAX 0.16454 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6959.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6959.99 PRESSURE: 2665000 -136.261 104.722 55.8968 104.723 69.6612 -224.269 55.8949 -224.27 21.6413 GPRESSURE: 2665000 -97.621 6.23973 27.8526 119.072 117.513 -219.659 77.851 -216.128 53.4777 PRESSAVG: 2665000 -0.407584 -10.5808 0.602439 -10.5808 -5.52311 14.0021 0.602439 14.0021 -9.21474 GPRESSAVG: 2665000 -0.368542 -10.3792 0.283232 -10.6162 -5.37859 13.8309 1.04753 13.8488 -9.32539 TIMING: 2665000 CPU: 6958.28, 0.00257807/step Wall: 6958.28, 0.00257807/step, 5.25283 hours remaining, 205.101562 MB of memory in use. ENERGY: 2665000 667.0697 1869.4663 1850.4196 111.9210 -213154.2842 18263.3050 0.0000 0.0000 34603.3998 -155788.7028 299.5643 -190392.1026 -155685.5169 298.9937 -14.9860 24.4564 562382.7080 -5.0485 -5.0242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2665000 WRITING VELOCITIES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2665000 WRITING COORDINATES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2666000 40.0737 -137.123 57.8801 -137.123 -246.465 29.7405 57.8797 29.7416 163.398 GPRESSURE: 2666000 81.3647 -133.423 11.1374 -188.102 -160.708 69.6002 112.013 -15.3913 141.425 PRESSAVG: 2666000 7.02306 -4.01748 10.0437 -4.01748 -8.96242 -5.1656 10.0437 -5.16555 7.38892 GPRESSAVG: 2666000 7.23981 -4.13367 9.2817 -4.25646 -8.8985 -5.19125 10.1874 -4.68316 7.28309 TIMING: 2666000 CPU: 6960.9, 0.00261318/step Wall: 6960.9, 0.00261318/step, 5.32363 hours remaining, 205.101562 MB of memory in use. ENERGY: 2666000 646.7390 1904.6809 1842.6358 111.5285 -213105.0104 18218.2782 0.0000 0.0000 34393.0577 -155988.0903 297.7433 -190381.1480 -155904.2140 299.0949 -14.3312 20.6939 563060.4543 1.8165 1.8748 PRESSURE: 2667000 -91.1445 -40.5523 -60.26 -40.5516 -241.29 159.276 -60.26 159.276 25.8995 GPRESSURE: 2667000 -30.2251 -104.827 1.36371 -35.0026 -205.258 230.745 -39.8044 92.647 27.5209 PRESSAVG: 2667000 -3.36209 16.922 26.3746 16.9221 3.72284 -35.6314 26.3746 -35.6314 -9.77723 GPRESSAVG: 2667000 -3.58083 17.812 26.5765 16.3226 3.87885 -35.5944 26.5505 -35.8728 -9.57378 TIMING: 2667000 CPU: 6963.45, 0.00255643/step Wall: 6963.45, 0.00255643/step, 5.2073 hours remaining, 205.101562 MB of memory in use. ENERGY: 2667000 636.7171 1795.4927 1850.1379 117.6369 -213311.0865 18274.2579 0.0000 0.0000 34535.1591 -156101.6850 298.9735 -190636.8441 -155998.1625 298.7362 -102.1785 -69.3208 562624.3670 -3.1388 -3.0919 PRESSURE: 2668000 -161.972 -176.842 9.13629 -176.843 -70.8451 1.54184 9.1355 1.54235 -153.695 GPRESSURE: 2668000 -112.638 -232.786 19.6381 -171.1 -49.8317 20.3971 -39.9978 54.2758 -116.329 PRESSAVG: 2668000 -10.8073 13.6767 4.60935 13.6767 25.1514 16.4469 4.60932 16.4469 4.39228 GPRESSAVG: 2668000 -10.5314 13.4109 4.69711 14.3575 25.176 16.3616 4.60502 16.5049 4.562 TIMING: 2668000 CPU: 6966.01, 0.00256003/step Wall: 6966.01, 0.00256003/step, 5.21392 hours remaining, 205.101562 MB of memory in use. ENERGY: 2668000 611.0714 1865.5450 1848.8742 121.1233 -212689.9027 17882.1420 0.0000 0.0000 34792.0897 -155569.0571 301.1978 -190361.1469 -155472.7998 299.5302 -128.8375 -92.9330 561303.9001 6.2455 6.4022 LDB: ============= START OF LOAD BALANCING ============== 6970.03 LDB: ============== END OF LOAD BALANCING =============== 6970.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6970.03 LDB: ============= START OF LOAD BALANCING ============== 6970.29 LDB: Largest compute 5785 load 0.023235 is 19.4% of average load 0.119694 LDB: Average compute 0.001357 is 1.1% of average load 0.119694 LDB: TIME 6970.3 LOAD: AVG 0.119694 MAX 0.164209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.645 MB LDB: TIME 6970.3 LOAD: AVG 0.119694 MAX 0.164209 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: TIME 6970.3 LOAD: AVG 0.119694 MAX 0.164209 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6970.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6970.3 PRESSURE: 2669000 -209.693 20.5038 -55.8407 20.5037 -228.428 -51.2165 -55.8403 -51.2172 -153.529 GPRESSURE: 2669000 -198.361 10.789 -15.1483 134.553 -219.232 -81.3454 -30.9472 -45.4738 -78.0896 PRESSAVG: 2669000 -17.7645 -15.8145 -0.889776 -15.8144 5.05549 -15.6701 -0.889779 -15.67 -4.55322 GPRESSAVG: 2669000 -18.1034 -15.8345 -1.21333 -16.0969 5.01273 -15.8275 -1.33398 -15.5235 -4.53322 TIMING: 2669000 CPU: 6968.59, 0.00257692/step Wall: 6968.59, 0.00257692/step, 5.24762 hours remaining, 205.300781 MB of memory in use. ENERGY: 2669000 631.1410 1842.9187 1866.2045 110.3006 -212933.7400 17935.8402 0.0000 0.0000 34613.6220 -155933.7130 299.6528 -190547.3350 -155835.6619 299.2458 -197.2166 -165.2276 562462.6526 -5.7541 -5.8746 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2670000 WRITING COORDINATES TO RESTART FILE AT STEP 2670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2670000 54.5833 -136.5 37.8561 -136.5 63.8234 -75.9038 37.8548 -75.9047 -177.166 GPRESSURE: 2670000 84.6476 -201.65 37.4837 -185.315 80.3835 -98.3427 63.7324 16.965 -133.835 PRESSAVG: 2670000 16.7645 -10.1353 -40.2914 -10.1353 -16.2413 -15.5774 -40.2914 -15.5774 -5.75289 GPRESSAVG: 2670000 17.0605 -10.2496 -39.9309 -10.2531 -16.3735 -15.6146 -40.3619 -15.4506 -5.71688 TIMING: 2670000 CPU: 6971.2, 0.00261101/step Wall: 6971.2, 0.00261101/step, 5.31631 hours remaining, 205.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670000 613.2055 1887.4035 1829.3945 95.4172 -213264.4723 18214.1228 0.0000 0.0000 34483.3676 -156141.5613 298.5252 -190624.9289 -156047.5474 297.9778 -19.5864 10.3986 560576.6191 -1.7432 -1.6766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2670000 PRESSURE: 2671000 28.5913 -52.4334 -14.6292 -52.434 110.033 129.534 -14.6295 129.533 -112.181 GPRESSURE: 2671000 57.8678 -80.8282 -49.6367 -71.8114 141.553 163.529 4.21651 165.246 -58.6164 PRESSAVG: 2671000 -17.0278 -0.773177 13.9439 -0.773187 -13.7973 -6.53606 13.9439 -6.53608 22.7778 GPRESSAVG: 2671000 -16.9478 -0.918192 14.1525 -0.625315 -13.7612 -6.55461 14.4166 -6.9609 22.943 TIMING: 2671000 CPU: 6973.76, 0.00256306/step Wall: 6973.76, 0.00256306/step, 5.21796 hours remaining, 205.503906 MB of memory in use. ENERGY: 2671000 645.2440 1851.7311 1846.5413 113.4149 -213549.2116 18483.9804 0.0000 0.0000 34448.7964 -156159.5035 298.2259 -190608.2999 -156067.3955 297.7967 8.8145 46.9349 562460.8940 -2.6824 -2.5886 PRESSURE: 2672000 -58.3947 128.859 62.7071 128.859 252.84 147.326 62.7069 147.326 49.3087 GPRESSURE: 2672000 -40.8452 136.274 101.925 25.2819 314.478 72.7458 56.6409 99.9806 70.4047 PRESSAVG: 2672000 25.3051 2.55389 -15.161 2.55387 5.45338 6.02677 -15.161 6.02676 -23.2428 GPRESSAVG: 2672000 25.3286 2.31879 -15.7754 2.46539 5.4422 6.16912 -14.9821 6.75814 -23.159 TIMING: 2672000 CPU: 6976.33, 0.00256269/step Wall: 6976.33, 0.00256269/step, 5.2165 hours remaining, 205.503906 MB of memory in use. ENERGY: 2672000 615.5710 1923.0849 1862.9848 100.0533 -213399.7423 18385.2357 0.0000 0.0000 34509.6841 -156003.1285 298.7530 -190512.8127 -155907.1854 297.5015 81.2514 114.6792 561802.1667 2.5052 2.5373 LDB: ============= START OF LOAD BALANCING ============== 6980.34 LDB: ============== END OF LOAD BALANCING =============== 6980.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6980.35 LDB: ============= START OF LOAD BALANCING ============== 6980.6 LDB: Largest compute 5785 load 0.025635 is 21.4% of average load 0.119658 LDB: Average compute 0.001362 is 1.1% of average load 0.119658 LDB: TIME 6980.6 LOAD: AVG 0.119658 MAX 0.162295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.352 MB LDB: TIME 6980.6 LOAD: AVG 0.119658 MAX 0.162295 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: TIME 6980.6 LOAD: AVG 0.119658 MAX 0.162295 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: ============== END OF LOAD BALANCING =============== 6980.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6980.61 PRESSURE: 2673000 -82.4111 -117.789 -58.179 -117.789 -141.2 21.7713 -58.1781 21.7719 87.4458 GPRESSURE: 2673000 -35.3029 -109.077 -8.04682 -108.825 -98.5545 85.7745 -106.486 -18.7578 103.117 PRESSAVG: 2673000 38.464 17.0877 8.20872 17.0877 -2.4909 -30.7042 8.20872 -30.7042 -32.7232 GPRESSAVG: 2673000 38.1876 17.3341 8.68717 16.936 -2.17068 -30.6486 7.60919 -31.2694 -32.6481 TIMING: 2673000 CPU: 6978.9, 0.00257334/step Wall: 6978.9, 0.00257334/step, 5.23746 hours remaining, 206.054688 MB of memory in use. ENERGY: 2673000 623.2976 1878.4332 1847.5397 123.5539 -212972.9583 18014.8633 0.0000 0.0000 34359.7832 -156125.4874 297.4553 -190485.2706 -156031.8828 298.2815 -45.3884 -10.2466 562186.9885 1.0833 1.1230 PRESSURE: 2674000 -34.5261 22.7461 -56.8815 22.7465 -38.051 -26.5313 -56.8798 -26.532 -74.5042 GPRESSURE: 2674000 -59.296 54.2586 -43.8927 108.076 17.8814 5.20159 -54.3918 -21.9393 -2.99831 PRESSAVG: 2674000 35.7314 24.1514 -15.9856 24.1515 -3.2892 -2.13694 -15.9856 -2.13686 -24.4961 GPRESSAVG: 2674000 35.7742 24.2266 -15.944 24.505 -3.43336 -2.00935 -16.0732 -1.75414 -24.4941 TIMING: 2674000 CPU: 6981.46, 0.00255893/step Wall: 6981.46, 0.00255893/step, 5.20742 hours remaining, 206.125000 MB of memory in use. ENERGY: 2674000 650.4571 1875.5014 1855.7940 123.3489 -213458.8281 18313.3918 0.0000 0.0000 34526.6265 -156113.7084 298.8997 -190640.3349 -156020.9577 298.3386 -49.0271 -14.8043 561532.9285 2.6487 2.6156 PRESSURE: 2675000 -145.938 -122.547 51.1071 -122.545 -222.577 38.8153 51.1069 38.8143 -71.8929 GPRESSURE: 2675000 -113.681 -168.224 47.9874 -108.524 -204.54 54.4266 -13.7289 -7.09895 -22.5104 PRESSAVG: 2675000 9.63677 -5.14708 3.74483 -5.1471 5.76225 -1.4496 3.74483 -1.44956 -14.574 GPRESSAVG: 2675000 10.1031 -5.24318 4.11974 -5.39276 5.51635 -1.71531 3.62173 -0.888261 -14.5413 TIMING: 2675000 CPU: 6984.02, 0.00255915/step Wall: 6984.02, 0.00255915/step, 5.20716 hours remaining, 206.125000 MB of memory in use. ENERGY: 2675000 690.5359 1799.8669 1860.8902 94.8558 -212885.5607 18145.1327 0.0000 0.0000 34458.1759 -155836.1032 298.3071 -190294.2791 -155741.5863 299.2622 -146.8025 -113.5773 563806.8931 0.2750 0.3594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2675000 WRITING COORDINATES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2676000 -247.659 218.363 -51.7726 218.363 -36.5305 -59.5478 -51.7737 -59.5479 -282.26 GPRESSURE: 2676000 -189.55 171.735 -15.443 200.345 -32.3685 -52.9499 -156.114 -21.9028 -249.662 PRESSAVG: 2676000 31.9003 -27.101 -31.2208 -27.101 -7.22362 16.9786 -31.2207 16.9785 -19.0563 GPRESSAVG: 2676000 31.7303 -27.2559 -31.8754 -27.0188 -6.7346 16.9905 -31.1233 16.7652 -19.2359 TIMING: 2676000 CPU: 6986.59, 0.00257693/step Wall: 6986.59, 0.00257693/step, 5.24261 hours remaining, 206.125000 MB of memory in use. ENERGY: 2676000 656.6960 1839.8893 1872.0999 108.2000 -212894.1961 17977.2902 0.0000 0.0000 34079.8842 -156360.1365 295.0322 -190440.0207 -156266.3946 298.1429 -188.8164 -157.1935 561118.3837 1.8735 1.9199 LDB: ============= START OF LOAD BALANCING ============== 6990.61 LDB: ============== END OF LOAD BALANCING =============== 6990.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6990.61 LDB: ============= START OF LOAD BALANCING ============== 6990.87 LDB: Largest compute 5785 load 0.024805 is 20.7% of average load 0.119654 LDB: Average compute 0.001360 is 1.1% of average load 0.119654 LDB: TIME 6990.87 LOAD: AVG 0.119654 MAX 0.163645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.727 MB LDB: TIME 6990.87 LOAD: AVG 0.119654 MAX 0.163645 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: TIME 6990.87 LOAD: AVG 0.119654 MAX 0.163645 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: ============== END OF LOAD BALANCING =============== 6990.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6990.88 PRESSURE: 2677000 47.301 107.892 -128.266 107.891 196.801 -50.4817 -128.265 -50.482 -74.1456 GPRESSURE: 2677000 95.9388 102.894 -177.393 98.9951 208.353 -38.161 -78.9184 1.0203 -37.8715 PRESSAVG: 2677000 -1.36124 6.10331 24.7473 6.1033 19.7743 6.33831 24.7473 6.33832 -34.6971 GPRESSAVG: 2677000 -1.19923 6.25543 24.8108 5.91179 19.672 6.36481 24.6514 6.34977 -34.7266 TIMING: 2677000 CPU: 6989.17, 0.00257222/step Wall: 6989.17, 0.00257222/step, 5.23232 hours remaining, 205.273438 MB of memory in use. ENERGY: 2677000 640.4956 1895.2812 1870.1768 120.5807 -213205.4526 18297.8786 0.0000 0.0000 34362.4351 -156018.6044 297.4782 -190381.0395 -155924.7235 297.6039 56.6520 88.8068 560507.4756 -5.4280 -5.4179 PRESSURE: 2678000 -30.6064 -26.4132 17.3181 -26.4117 -174.081 -7.55342 17.3185 -7.55114 -125.598 GPRESSURE: 2678000 13.0689 -8.83666 -3.80144 -30.3306 -152.526 -91.0575 67.3338 -27.255 -103.317 PRESSAVG: 2678000 21.5894 19.7631 -12.1107 19.7631 -1.80157 -7.74115 -12.1106 -7.74118 -17.9158 GPRESSAVG: 2678000 21.4448 19.4861 -11.747 20.1014 -1.86247 -7.70745 -11.91 -7.85762 -17.8985 TIMING: 2678000 CPU: 6991.72, 0.00255374/step Wall: 6991.72, 0.00255374/step, 5.19402 hours remaining, 205.273438 MB of memory in use. ENERGY: 2678000 616.8793 1814.3771 1874.9571 97.7283 -212661.0937 17983.3286 0.0000 0.0000 34482.5159 -155791.3073 298.5178 -190273.8232 -155696.3429 298.5106 -110.0953 -80.9248 563221.2458 0.6240 0.5613 PRESSURE: 2679000 -0.680587 -92.2684 -25.718 -92.2684 87.2969 9.5135 -25.7183 9.51139 85.9511 GPRESSURE: 2679000 46.2517 -44.2334 -28.983 -117.252 136.306 65.0104 -39.4379 -10.0717 95.3997 PRESSAVG: 2679000 27.5607 -35.7676 2.88689 -35.7676 -2.33994 -11.1587 2.88688 -11.1587 -19.7617 GPRESSAVG: 2679000 27.6165 -35.4031 2.43354 -36.0362 -2.45757 -10.9998 2.82407 -11.0842 -19.834 TIMING: 2679000 CPU: 6994.28, 0.00255807/step Wall: 6994.28, 0.00255807/step, 5.20212 hours remaining, 205.285156 MB of memory in use. ENERGY: 2679000 643.3773 1893.2987 1850.6884 110.5804 -212573.2128 18179.6373 0.0000 0.0000 34511.1389 -155384.4918 298.7656 -189895.6307 -155295.6866 299.3411 57.5225 92.6525 561820.6776 1.8197 1.7750 PRESSURE: 2680000 -272.474 243.975 -15.3107 243.975 -101.317 -156.277 -15.3117 -156.278 -265.565 GPRESSURE: 2680000 -224.569 189.338 12.9898 231.31 -125.388 -181.693 9.72353 -60.5904 -181.509 PRESSAVG: 2680000 27.109 10.8629 -5.55629 10.8629 -1.27455 -5.37334 -5.55631 -5.37338 -19.6624 GPRESSAVG: 2680000 27.2112 10.3405 -5.18464 11.0224 -1.44453 -5.50789 -5.49242 -5.65028 -19.5364 TIMING: 2680000 CPU: 6996.84, 0.0025672/step Wall: 6996.84, 0.0025672/step, 5.21997 hours remaining, 205.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680000 622.9312 1872.7550 1887.1243 108.1651 -212070.2248 17791.7620 0.0000 0.0000 34579.0023 -155208.4849 299.3531 -189787.4872 -155108.9129 299.6739 -213.1187 -177.1552 565054.8285 2.0573 2.0767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2680000 WRITING COORDINATES TO RESTART FILE AT STEP 2680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7000.94 LDB: ============== END OF LOAD BALANCING =============== 7000.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7000.94 LDB: ============= START OF LOAD BALANCING ============== 7001.2 LDB: Largest compute 5785 load 0.024080 is 20.1% of average load 0.119550 LDB: Average compute 0.001352 is 1.1% of average load 0.119550 LDB: TIME 7001.2 LOAD: AVG 0.11955 MAX 0.16179 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.988 MB LDB: TIME 7001.2 LOAD: AVG 0.11955 MAX 0.16179 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.988 MB LDB: TIME 7001.2 LOAD: AVG 0.11955 MAX 0.16179 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.988 MB LDB: ============== END OF LOAD BALANCING =============== 7001.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7001.21 PRESSURE: 2681000 25.9951 75.0298 45.5608 75.0299 42.9376 9.7203 45.5616 9.72012 142.332 GPRESSURE: 2681000 67.8384 16.6217 14.5566 76.8602 92.0749 10.2853 44.1063 3.47111 154.331 PRESSAVG: 2681000 17.0173 -14.5143 -25.6593 -14.5143 20.0042 0.500106 -25.6593 0.500093 -28.0924 GPRESSAVG: 2681000 17.0762 -14.161 -25.3617 -14.1464 20.4193 0.633533 -25.9205 0.712741 -28.2868 TIMING: 2681000 CPU: 6999.49, 0.00264997/step Wall: 6999.49, 0.00264997/step, 5.38753 hours remaining, 205.101562 MB of memory in use. ENERGY: 2681000 645.5035 1871.0592 1857.0950 124.6729 -212756.5808 18142.5227 0.0000 0.0000 34642.8137 -155472.9137 299.9055 -190115.7275 -155378.3941 300.3120 70.4215 104.7480 561100.1715 2.9764 3.0696 PRESSURE: 2682000 14.3821 -94.7264 3.39673 -94.7261 -106.712 93.0281 3.39538 93.0283 -74.2661 GPRESSURE: 2682000 42.0088 -94.5405 -31.2674 -26.8313 -49.3989 52.812 -4.35396 119.818 -72.3511 PRESSAVG: 2682000 26.4143 8.15198 -14.2994 8.15196 -13.0738 29.0127 -14.2995 29.0126 3.94672 GPRESSAVG: 2682000 26.5557 8.03954 -14.8926 8.28539 -13.2996 28.6154 -14.0323 28.5073 4.2284 TIMING: 2682000 CPU: 7002.06, 0.00256649/step Wall: 7002.06, 0.00256649/step, 5.2171 hours remaining, 205.101562 MB of memory in use. ENERGY: 2682000 637.9583 1891.7387 1875.8440 108.1849 -213118.3192 18137.1668 0.0000 0.0000 34600.0821 -155867.3444 299.5356 -190467.4266 -155769.2375 299.7305 -55.5322 -26.5804 562018.2899 5.7624 5.8282 PRESSURE: 2683000 -134.339 -39.4289 -206.304 -39.428 -313.093 36.486 -206.304 36.4864 -35.4623 GPRESSURE: 2683000 -68.4831 -64.3134 -234.617 -108.336 -277.809 50.7634 -140.4 50.9735 -35.6193 PRESSAVG: 2683000 35.8138 -13.7049 0.265895 -13.7049 -4.59759 9.09129 0.265859 9.09131 -29.1407 GPRESSAVG: 2683000 35.5129 -13.604 0.449952 -13.7971 -4.39241 9.41032 0.446869 9.37591 -29.2289 TIMING: 2683000 CPU: 7004.63, 0.00256407/step Wall: 7004.63, 0.00256407/step, 5.21147 hours remaining, 205.101562 MB of memory in use. ENERGY: 2683000 659.6085 1965.8141 1833.6003 95.7984 -212667.0469 18115.9649 0.0000 0.0000 34468.2079 -155528.0528 298.3939 -189996.2607 -155435.7832 299.2710 -160.9648 -127.3040 563575.1266 0.6919 0.6305 PRESSURE: 2684000 199.503 -52.3036 -75.6968 -52.3036 -84.2359 -47.0245 -75.6972 -47.0242 -21.7715 GPRESSURE: 2684000 211.87 -120.289 -60.3 -10.8635 -24.3061 -38.3783 -155.544 -39.6241 24.4965 PRESSAVG: 2684000 43.8986 -10.8542 -5.74144 -10.8542 1.05581 0.741321 -5.74141 0.74132 -27.4271 GPRESSAVG: 2684000 43.7768 -10.6615 -6.05818 -10.4649 1.04596 1.05382 -5.85225 0.580737 -27.5053 TIMING: 2684000 CPU: 7007.19, 0.00256433/step Wall: 7007.19, 0.00256433/step, 5.21128 hours remaining, 205.101562 MB of memory in use. ENERGY: 2684000 653.8010 1861.5332 1861.0879 99.0008 -212906.6422 18180.4274 0.0000 0.0000 34568.5706 -155682.2215 299.2628 -190250.7921 -155582.8711 299.9798 31.1653 70.6867 562007.7718 5.8424 5.7725 LDB: ============= START OF LOAD BALANCING ============== 7011.21 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7011.21 LDB: =============== DONE WITH MIGRATION ================ 7011.21 LDB: ============= START OF LOAD BALANCING ============== 7011.47 LDB: Largest compute 5785 load 0.024656 is 20.6% of average load 0.119660 LDB: Average compute 0.001357 is 1.1% of average load 0.119660 LDB: TIME 7011.47 LOAD: AVG 0.11966 MAX 0.164531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 7011.47 LOAD: AVG 0.11966 MAX 0.164531 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: TIME 7011.47 LOAD: AVG 0.11966 MAX 0.164531 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7011.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7011.48 PRESSURE: 2685000 220.673 113.99 -219.989 113.99 -5.60793 -120.507 -219.989 -120.507 2.17866 GPRESSURE: 2685000 281.879 -1.15298 -174.305 198.836 4.81108 -34.0597 -229.007 -137.785 24.9189 PRESSAVG: 2685000 50.2607 -54.336 7.22603 -54.336 -8.36661 -27.7539 7.22603 -27.7539 -17.9013 GPRESSAVG: 2685000 50.2223 -54.4477 7.82964 -54.1756 -8.38396 -27.7407 6.93024 -27.828 -18.0545 TIMING: 2685000 CPU: 7009.77, 0.00257747/step Wall: 7009.77, 0.00257747/step, 5.23728 hours remaining, 206.324219 MB of memory in use. ENERGY: 2685000 608.4327 1826.9703 1842.5087 103.4713 -213548.5793 18427.4617 0.0000 0.0000 34640.5726 -156099.1620 299.8861 -190739.7346 -156000.9047 298.8335 72.4144 103.8696 562664.3796 7.9976 7.9279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2685000 WRITING COORDINATES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2686000 88.7532 25.7548 32.7097 25.7542 105.132 84.4184 32.7093 84.4184 65.0395 GPRESSURE: 2686000 54.492 9.22213 22.1058 82.5756 193.142 169.581 72.4478 -28.7362 104.665 PRESSAVG: 2686000 21.0609 -23.5368 -9.99715 -23.5368 -23.9873 7.83168 -9.99715 7.8317 4.48866 GPRESSAVG: 2686000 21.1806 -23.7044 -10.0322 -23.352 -23.9175 7.53269 -9.84842 7.70063 4.37641 TIMING: 2686000 CPU: 7012.35, 0.00257801/step Wall: 7012.35, 0.00257801/step, 5.23765 hours remaining, 206.324219 MB of memory in use. ENERGY: 2686000 638.7481 1857.9800 1838.0215 98.4096 -213548.7025 18565.3687 0.0000 0.0000 34491.3046 -156058.8700 298.5939 -190550.1746 -155969.5106 298.2115 86.3083 117.4329 562084.1807 0.5208 0.5465 PRESSURE: 2687000 -185.251 68.8099 -221.618 68.8105 -36.8954 207.068 -221.617 207.065 -107.583 GPRESSURE: 2687000 -144.961 -27.1883 -214.87 107.832 17.7865 258.26 -223.769 300.763 -82.3318 PRESSAVG: 2687000 6.44301 -8.46761 -7.77951 -8.46761 -8.44317 15.7523 -7.77952 15.7523 -17.2968 GPRESSAVG: 2687000 6.34925 -8.33023 -7.85239 -8.52261 -8.4805 15.7646 -7.31682 15.9172 -16.993 TIMING: 2687000 CPU: 7014.9, 0.00255708/step Wall: 7014.9, 0.00255708/step, 5.19442 hours remaining, 206.324219 MB of memory in use. ENERGY: 2687000 649.4792 1832.7323 1837.3969 102.6241 -212772.4110 18047.3851 0.0000 0.0000 34391.3214 -155911.4720 297.7283 -190302.7934 -155818.9190 298.6713 -109.9099 -69.8356 562345.9599 -6.4323 -6.3747 PRESSURE: 2688000 -104.836 -115.851 16.7912 -115.85 -53.1163 61.3896 16.7906 61.3885 -56.0285 GPRESSURE: 2688000 -108.327 -20.3898 -33.1627 -173.651 14.2672 5.19776 13.7728 82.8915 -24.1733 PRESSAVG: 2688000 7.29091 -22.9988 11.9122 -22.9988 -40.0636 -36.5298 11.9122 -36.5298 35.5271 GPRESSAVG: 2688000 7.28221 -23.0433 11.3123 -23.2575 -39.7897 -36.3226 11.8495 -36.788 35.4838 TIMING: 2688000 CPU: 7017.47, 0.00256569/step Wall: 7017.47, 0.00256569/step, 5.21119 hours remaining, 206.324219 MB of memory in use. ENERGY: 2688000 648.5467 1841.6593 1852.5547 113.4201 -212767.5853 18116.1706 0.0000 0.0000 34385.1718 -155810.0621 297.6751 -190195.2339 -155717.7140 298.9228 -71.3270 -39.4110 563583.5580 0.9181 0.9921 LDB: ============= START OF LOAD BALANCING ============== 7021.49 LDB: ============== END OF LOAD BALANCING =============== 7021.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7021.49 LDB: ============= START OF LOAD BALANCING ============== 7021.74 LDB: Largest compute 5785 load 0.024733 is 20.7% of average load 0.119613 LDB: Average compute 0.001354 is 1.1% of average load 0.119613 LDB: TIME 7021.75 LOAD: AVG 0.119613 MAX 0.163984 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.922 MB LDB: TIME 7021.75 LOAD: AVG 0.119613 MAX 0.163984 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.922 MB LDB: TIME 7021.75 LOAD: AVG 0.119613 MAX 0.163984 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.922 MB LDB: ============== END OF LOAD BALANCING =============== 7021.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7021.75 PRESSURE: 2689000 -19.9781 -119.741 -170.052 -119.741 65.8939 37.8985 -170.053 37.8992 118.74 GPRESSURE: 2689000 5.22886 -151.3 -180.701 -138.37 85.151 9.90873 -135.073 86.5285 174.134 PRESSAVG: 2689000 -9.78244 -6.59576 2.16535 -6.59576 -4.1397 -16.5043 2.16535 -16.5043 -9.16302 GPRESSAVG: 2689000 -9.40538 -6.87397 2.42659 -6.39204 -4.53138 -16.6427 2.02883 -16.1766 -9.05172 TIMING: 2689000 CPU: 7020.04, 0.00257205/step Wall: 7020.04, 0.00257205/step, 5.22341 hours remaining, 205.933594 MB of memory in use. ENERGY: 2689000 651.4539 1878.1252 1847.9957 99.3883 -213255.6080 18487.8615 0.0000 0.0000 34606.0472 -155684.7363 299.5872 -190290.7835 -155588.3088 299.6563 54.8853 88.1714 562067.0862 -7.6951 -7.6628 PRESSURE: 2690000 202.155 62.0424 98.8913 62.0422 -38.1873 165.037 98.8901 165.036 3.01957 GPRESSURE: 2690000 240.254 78.2672 83.3139 48.7614 -67.2852 73.3437 98.9322 223.763 83.5595 PRESSAVG: 2690000 -13.2368 3.69327 21.6714 3.69324 19.9397 8.09064 21.6714 8.09062 10.1807 GPRESSAVG: 2690000 -13.3022 4.38354 21.6058 3.30584 19.9697 8.21139 21.4593 7.99497 10.5185 TIMING: 2690000 CPU: 7022.6, 0.00256092/step Wall: 7022.6, 0.00256092/step, 5.2001 hours remaining, 205.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690000 662.0923 1929.1386 1832.0805 103.0709 -213257.3071 18405.2370 0.0000 0.0000 34526.1170 -155799.5709 298.8952 -190325.6879 -155705.4912 299.1293 55.6625 85.5095 561966.6704 5.6278 5.7287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2690000 WRITING VELOCITIES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2690000 WRITING COORDINATES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2691000 -11.9903 148.589 -224.53 148.588 298.254 -27.9311 -224.53 -27.9308 -58.1971 GPRESSURE: 2691000 6.60997 140.828 -239.631 154.928 344.243 -137.73 -191.368 60.7918 -24.9286 PRESSAVG: 2691000 25.2697 2.59063 2.22719 2.59062 7.43708 -20.1255 2.2272 -20.1255 -26.2622 GPRESSAVG: 2691000 25.2643 1.66707 2.38679 3.18216 7.54168 -20.1478 2.51033 -19.9536 -26.5878 TIMING: 2691000 CPU: 7027.56, 0.00496058/step Wall: 7027.56, 0.00496058/step, 10.0714 hours remaining, 205.933594 MB of memory in use. ENERGY: 2691000 655.2350 1892.9143 1864.4818 115.6225 -213097.3026 18235.9368 0.0000 0.0000 34327.1762 -156005.9361 297.1730 -190333.1123 -155913.4076 298.9533 76.0222 108.6415 561967.9334 2.1482 2.0727 PRESSURE: 2692000 -5.18996 4.74194 197.13 4.74206 9.11275 95.1531 197.131 95.1513 -303.521 GPRESSURE: 2692000 44.0116 12.7766 174.194 -11.4645 8.79066 95.9145 242.397 122.068 -258.457 PRESSAVG: 2692000 11.622 16.8627 -30.3073 16.8627 -22.5085 9.67666 -30.3073 9.67661 -5.71417 GPRESSAVG: 2692000 11.6089 17.4935 -30.2598 16.6992 -22.6958 9.60614 -30.5981 9.38092 -5.63563 TIMING: 2692000 CPU: 7030.12, 0.00255378/step Wall: 7030.12, 0.00255378/step, 5.18418 hours remaining, 206.000000 MB of memory in use. ENERGY: 2692000 623.1320 1887.4613 1845.7878 105.9272 -212261.8212 17749.5531 0.0000 0.0000 34556.3975 -155493.5623 299.1574 -190049.9598 -155397.7494 298.7118 -99.8660 -68.5517 562031.1117 -5.5335 -5.5742 LDB: ============= START OF LOAD BALANCING ============== 7034.13 LDB: ============== END OF LOAD BALANCING =============== 7034.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7034.13 LDB: ============= START OF LOAD BALANCING ============== 7034.39 LDB: Largest compute 5785 load 0.026526 is 22.2% of average load 0.119651 LDB: Average compute 0.001358 is 1.1% of average load 0.119651 LDB: TIME 7034.39 LOAD: AVG 0.119651 MAX 0.165272 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.562 MB LDB: TIME 7034.39 LOAD: AVG 0.119651 MAX 0.165272 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.633 MB LDB: TIME 7034.39 LOAD: AVG 0.119651 MAX 0.165272 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7034.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7034.4 PRESSURE: 2693000 -305.133 -210.204 -102.079 -210.205 14.0244 56.6001 -102.079 56.601 -188.354 GPRESSURE: 2693000 -214.731 -157.035 -58.6888 -237.939 58.2441 63.7816 -145.372 68.6523 -216.431 PRESSAVG: 2693000 17.1629 -18.4361 19.2591 -18.4361 19.8455 18.303 19.2591 18.3029 -25.8435 GPRESSAVG: 2693000 17.289 -18.3346 19.0773 -18.5573 19.8943 18.3556 19.3126 18.4502 -25.8535 TIMING: 2693000 CPU: 7032.69, 0.00257176/step Wall: 7032.69, 0.00257176/step, 5.21997 hours remaining, 204.714844 MB of memory in use. ENERGY: 2693000 630.4100 1874.9906 1867.9413 98.5027 -212622.7423 18031.0981 0.0000 0.0000 34555.5565 -155564.2430 299.1501 -190119.7995 -155468.8040 299.8222 -159.8208 -124.3062 563908.0575 3.7216 3.7766 PRESSURE: 2694000 117.759 -20.7772 -136.322 -20.7774 63.8772 238.244 -136.322 238.242 281.924 GPRESSURE: 2694000 137.401 23.6724 -92.5107 -7.24659 126.304 239.907 -87.2525 280.498 302.181 PRESSAVG: 2694000 10.5983 -6.11801 1.59754 -6.11796 6.84344 -11.454 1.59755 -11.454 -13.436 GPRESSAVG: 2694000 10.5706 -6.32051 1.77145 -6.30974 6.79853 -11.501 1.40715 -11.8197 -13.5397 TIMING: 2694000 CPU: 7035.25, 0.0025617/step Wall: 7035.25, 0.0025617/step, 5.19883 hours remaining, 204.714844 MB of memory in use. ENERGY: 2694000 634.4898 1847.0943 1846.6866 117.0351 -213353.1713 18536.8131 0.0000 0.0000 34622.4186 -155748.6338 299.7289 -190371.0523 -155642.5684 299.1424 154.5201 188.6287 562485.2644 1.3352 1.2765 PRESSURE: 2695000 45.901 -39.2386 40.1724 -39.2394 304.553 12.3588 40.172 12.3582 155.004 GPRESSURE: 2695000 52.6032 -66.7509 51.6313 64.2029 317.913 28.52 111.792 -12.8967 221.756 PRESSAVG: 2695000 16.7311 -42.4223 -0.534854 -42.4223 21.0346 29.6203 -0.53487 29.6203 -32.2777 GPRESSAVG: 2695000 16.6829 -42.3473 -0.531959 -42.1544 20.8394 29.6898 -0.0936969 29.583 -32.1876 TIMING: 2695000 CPU: 7037.8, 0.00255607/step Wall: 7037.8, 0.00255607/step, 5.1867 hours remaining, 204.714844 MB of memory in use. ENERGY: 2695000 616.8761 1826.4557 1871.5819 101.9506 -213057.0579 18349.4402 0.0000 0.0000 34287.7746 -156002.9789 296.8319 -190290.7535 -155904.2176 298.8295 168.4859 197.4239 560353.3575 1.8293 1.7783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2695000 WRITING COORDINATES TO RESTART FILE AT STEP 2695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2696000 15.363 -6.67045 -61.4645 -6.67056 -72.3445 -37.9612 -61.4633 -37.9611 -149.429 GPRESSURE: 2696000 90.6411 -38.4274 -97.4842 -14.2305 -72.9138 -30.3588 -63.8895 -68.0932 -132.055 PRESSAVG: 2696000 -3.17701 15.2965 -16.6006 15.2964 3.05646 -6.90327 -16.6006 -6.90324 6.37612 GPRESSAVG: 2696000 -3.16508 14.973 -16.3279 15.3815 3.11499 -6.94642 -17.2211 -6.69334 5.93732 TIMING: 2696000 CPU: 7040.47, 0.00266733/step Wall: 7040.47, 0.00266733/step, 5.41172 hours remaining, 204.714844 MB of memory in use. ENERGY: 2696000 621.9232 1828.3476 1847.9479 103.8715 -212654.0312 18079.1628 0.0000 0.0000 34310.9499 -155861.8282 297.0325 -190172.7781 -155767.6398 299.2278 -68.8037 -38.1092 563956.6205 2.0852 1.9624 LDB: ============= START OF LOAD BALANCING ============== 7044.49 LDB: ============== END OF LOAD BALANCING =============== 7044.49 LDB: =============== DONE WITH MIGRATION ================ 7044.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7044.75 LDB: Largest compute 5785 load 0.024034 is 20.1% of average load 0.119672 LDB: Average compute 0.001352 is 1.1% of average load 0.119672 LDB: TIME 7044.76 LOAD: AVG 0.119672 MAX 0.167767 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 7044.76 LOAD: AVG 0.119672 MAX 0.167767 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: TIME 7044.76 LOAD: AVG 0.119672 MAX 0.167767 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7044.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7044.76 PRESSURE: 2697000 -80.7738 111.659 131.873 111.66 315.61 190.457 131.874 190.457 -51.2045 GPRESSURE: 2697000 -8.31283 122.996 116.973 123.108 328.736 142.895 144.864 144.561 -29.2953 PRESSAVG: 2697000 22.481 -3.90349 -13.76 -3.90349 27.5052 2.0732 -13.76 2.07323 -33.4458 GPRESSAVG: 2697000 22.252 -3.4678 -14.2538 -3.74569 27.4709 2.23067 -13.3684 2.18755 -32.9809 TIMING: 2697000 CPU: 7043.05, 0.00257901/step Wall: 7043.05, 0.00257901/step, 5.23181 hours remaining, 206.496094 MB of memory in use. ENERGY: 2697000 653.5703 1907.3677 1827.5430 103.6504 -213108.9488 18261.3394 0.0000 0.0000 34510.9625 -155844.5156 298.7641 -190355.4781 -155745.5858 298.3591 61.2104 97.0426 562476.1615 5.5135 5.5806 PRESSURE: 2698000 267.008 -87.9014 120.127 -87.9019 0.418151 -40.0653 120.127 -40.0645 434.848 GPRESSURE: 2698000 320.311 -108.627 142.093 -47.6374 5.56543 49.9897 96.6871 -86.6606 462.805 PRESSAVG: 2698000 14.8499 16.6288 11.3001 16.6288 9.53151 -6.54583 11.3001 -6.5459 -26.6425 GPRESSAVG: 2698000 14.8425 15.8784 11.1602 17.0138 9.53413 -6.97688 11.1033 -6.45245 -26.913 TIMING: 2698000 CPU: 7045.61, 0.00256144/step Wall: 7045.61, 0.00256144/step, 5.19545 hours remaining, 206.699219 MB of memory in use. ENERGY: 2698000 594.4603 1866.9194 1846.9465 115.1934 -213514.8999 18534.2092 0.0000 0.0000 34651.4098 -155905.7613 299.9799 -190557.1711 -155813.2254 298.5577 234.0916 262.8937 561966.1209 -0.7537 -0.8455 PRESSURE: 2699000 90.6723 88.544 81.578 88.5433 9.84305 15.9587 81.5769 15.9583 -1.65745 GPRESSURE: 2699000 115.83 98.5006 119.917 57.6337 68.1582 -41.7346 126.584 89.3883 24.7137 PRESSAVG: 2699000 42.2719 11.9639 9.66116 11.9639 -18.1746 8.76005 9.66114 8.76009 -25.3617 GPRESSAVG: 2699000 42.4089 12.3866 9.80121 11.4546 -18.2888 9.33003 9.59715 8.62887 -25.3659 TIMING: 2699000 CPU: 7048.17, 0.00256026/step Wall: 7048.17, 0.00256026/step, 5.19236 hours remaining, 206.699219 MB of memory in use. ENERGY: 2699000 629.6075 1855.6915 1834.3390 100.3293 -212802.2416 18201.2864 0.0000 0.0000 34494.4986 -155686.4893 298.6215 -190180.9879 -155593.4705 299.2833 32.9526 69.5672 561770.7019 -0.4214 -0.4152 PRESSURE: 2700000 -268.594 106.387 12.8468 106.386 -442.574 56.3831 12.8464 56.3839 38.793 GPRESSURE: 2700000 -235.276 -7.03918 9.02993 74.7699 -433.28 33.2352 49.8382 80.7313 90.9845 PRESSAVG: 2700000 49.2045 19.4963 -22.2282 19.4963 -10.3307 5.22843 -22.2283 5.22853 -50.8665 GPRESSAVG: 2700000 49.3135 20.0109 -21.9943 18.9513 -10.7337 4.53579 -22.096 5.40658 -50.8725 TIMING: 2700000 CPU: 7050.73, 0.00256208/step Wall: 7050.73, 0.00256208/step, 5.19533 hours remaining, 206.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700000 640.1241 1920.7084 1838.6474 110.3203 -212833.3092 17894.2325 0.0000 0.0000 34537.0079 -155892.2686 298.9895 -190429.2764 -155792.8676 299.4392 -224.1250 -192.5236 562645.5596 -3.9976 -4.0976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2700000 WRITING COORDINATES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7054.78 LDB: ============== END OF LOAD BALANCING =============== 7054.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7054.78 LDB: ============= START OF LOAD BALANCING ============== 7055.04 LDB: Largest compute 5785 load 0.024540 is 20.5% of average load 0.119642 LDB: Average compute 0.001352 is 1.1% of average load 0.119642 LDB: TIME 7055.04 LOAD: AVG 0.119642 MAX 0.165563 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.645 MB LDB: TIME 7055.04 LOAD: AVG 0.119642 MAX 0.165563 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.645 MB LDB: TIME 7055.04 LOAD: AVG 0.119642 MAX 0.165563 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.645 MB LDB: ============== END OF LOAD BALANCING =============== 7055.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7055.05 PRESSURE: 2701000 -96.3806 -215.574 128.891 -215.574 -110.595 -64.1638 128.89 -64.1649 -118.504 GPRESSURE: 2701000 -82.5979 -267.579 39.757 -164.898 -77.6141 -110.644 197.105 -66.2806 -64.2604 PRESSAVG: 2701000 -13.014 -21.4075 2.51716 -21.4075 3.82795 -18.3689 2.51719 -18.3689 13.323 GPRESSAVG: 2701000 -12.8176 -21.507 2.25203 -21.4019 3.81456 -17.9771 2.77561 -19.0192 13.3144 TIMING: 2701000 CPU: 7053.34, 0.00260109/step Wall: 7053.34, 0.00260109/step, 5.2737 hours remaining, 206.113281 MB of memory in use. ENERGY: 2701000 624.7937 1953.8575 1846.3524 109.4828 -212947.6762 18156.6798 0.0000 0.0000 34371.0639 -155885.4460 297.5529 -190256.5099 -155791.9027 299.0515 -108.4932 -74.8241 563629.8433 1.3790 1.4371 PRESSURE: 2702000 -250.33 25.1265 38.0592 25.1268 61.5633 -93.072 38.0595 -93.072 -95.3799 GPRESSURE: 2702000 -199.3 77.1884 45.9349 0.485972 63.8781 -107.465 75.5476 -123.929 -52.6692 PRESSAVG: 2702000 -1.03533 18.6514 0.189245 18.6514 13.5667 -13.5589 0.189281 -13.5589 -6.22919 GPRESSAVG: 2702000 -0.650649 18.8315 0.0951283 18.7684 13.5779 -14.0015 0.0665887 -13.4048 -6.46611 TIMING: 2702000 CPU: 7055.9, 0.00256418/step Wall: 7055.9, 0.00256418/step, 5.19817 hours remaining, 206.316406 MB of memory in use. ENERGY: 2702000 625.5935 1826.2144 1851.7639 106.7840 -212695.3918 18043.2895 0.0000 0.0000 34531.9721 -155709.7743 298.9459 -190241.7465 -155603.2318 299.2228 -94.7154 -62.6970 562888.3643 2.1007 2.1537 PRESSURE: 2703000 179.782 61.4297 95.6685 61.4297 -132.476 83.8968 95.6685 83.8983 -183.448 GPRESSURE: 2703000 188.503 77.5939 0.606747 23.5884 -100.763 68.4782 115.335 131.966 -130.357 PRESSAVG: 2703000 -6.73418 15.6099 11.2905 15.6099 35.2934 27.0364 11.2905 27.0363 -5.51501 GPRESSAVG: 2703000 -7.02432 15.6568 11.3338 15.4011 35.4017 26.7988 10.9994 26.6469 -5.48217 TIMING: 2703000 CPU: 7058.46, 0.00255886/step Wall: 7058.46, 0.00255886/step, 5.18667 hours remaining, 206.316406 MB of memory in use. ENERGY: 2703000 578.9566 1860.0021 1839.8639 121.9654 -212966.4180 18046.7316 0.0000 0.0000 34501.3067 -156017.5917 298.6805 -190518.8984 -155923.3973 298.4750 -45.3806 -14.2056 561898.8114 7.6814 7.6318 PRESSURE: 2704000 -54.6138 -33.4276 -41.7805 -33.4294 147.98 64.1476 -41.7807 64.1466 43.0983 GPRESSURE: 2704000 -6.84729 -20.9216 -4.32355 -93.1041 174.924 56.8001 -121.821 78.2082 59.2928 PRESSAVG: 2704000 -23.3657 -25.5909 -23.4147 -25.5909 -0.478544 -15.9383 -23.4147 -15.9384 24.354 GPRESSAVG: 2704000 -23.4627 -25.5977 -23.4819 -25.6847 -0.475064 -15.5794 -22.8637 -15.449 24.4935 TIMING: 2704000 CPU: 7061.03, 0.00256682/step Wall: 7061.03, 0.00256682/step, 5.20208 hours remaining, 206.316406 MB of memory in use. ENERGY: 2704000 636.6291 1916.3057 1798.4248 109.3681 -213224.7743 18376.0702 0.0000 0.0000 34619.5922 -155768.3841 299.7045 -190387.9763 -155672.8226 298.7717 45.4883 75.7899 562730.4766 0.1699 0.1853 LDB: ============= START OF LOAD BALANCING ============== 7065.04 LDB: ============== END OF LOAD BALANCING =============== 7065.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7065.05 LDB: ============= START OF LOAD BALANCING ============== 7065.3 LDB: Largest compute 5785 load 0.024858 is 20.8% of average load 0.119693 LDB: Average compute 0.001350 is 1.1% of average load 0.119693 LDB: TIME 7065.31 LOAD: AVG 0.119693 MAX 0.16629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.344 MB LDB: TIME 7065.31 LOAD: AVG 0.119693 MAX 0.16629 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.344 MB LDB: TIME 7065.31 LOAD: AVG 0.119693 MAX 0.16629 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7065.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7065.31 PRESSURE: 2705000 -198.455 123.444 17.3474 123.445 166.908 74.4977 17.348 74.4969 -49.8277 GPRESSURE: 2705000 -163.708 74.0284 -15.6551 90.4305 198.792 187.808 61.2981 22.468 -26.6587 PRESSAVG: 2705000 -26.5153 -28.4527 -19.2621 -28.4527 19.2609 15.7866 -19.2621 15.7866 2.17421 GPRESSAVG: 2705000 -26.4642 -28.6849 -18.7133 -28.1781 19.4041 16.1142 -19.6404 15.2003 2.01454 TIMING: 2705000 CPU: 7063.6, 0.00257475/step Wall: 7063.6, 0.00257475/step, 5.21745 hours remaining, 205.738281 MB of memory in use. ENERGY: 2705000 588.3480 1906.2131 1859.7363 105.0519 -212893.8510 18149.1102 0.0000 0.0000 34532.7555 -155752.6359 298.9527 -190285.3915 -155655.1198 299.1570 -27.1249 2.8086 561680.6893 -1.6934 -1.6818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2705000 WRITING COORDINATES TO RESTART FILE AT STEP 2705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2706000 -132.174 -1.47704 -1.8768 -1.47759 224.812 -35.2346 -1.87546 -35.2329 32.6747 GPRESSURE: 2706000 -103.693 -54.8512 43.0347 0.892659 273.748 -109.543 12.6135 -14.2885 67.3734 PRESSAVG: 2706000 -28.5615 -16.9621 41.7403 -16.9622 53.2837 45.7368 41.7403 45.7368 -11.1321 GPRESSAVG: 2706000 -28.6818 -17.0285 41.2582 -17.0691 53.3833 45.414 41.769 46.0209 -11.0347 TIMING: 2706000 CPU: 7066.18, 0.00257891/step Wall: 7066.18, 0.00257891/step, 5.22516 hours remaining, 206.066406 MB of memory in use. ENERGY: 2706000 648.7463 1879.0097 1827.0050 116.8666 -212631.0283 17998.2669 0.0000 0.0000 34548.1870 -155612.9466 299.0863 -190161.1336 -155521.0283 299.3625 41.7711 79.1429 560765.4004 4.5300 4.5556 PRESSURE: 2707000 372.169 55.24 -125.317 55.24 -48.1299 -46.8485 -125.317 -46.8492 -128.355 GPRESSURE: 2707000 411.843 92.272 -143.668 91.7721 -27.3121 -10.0557 -153.534 -16.3997 -94.6769 PRESSAVG: 2707000 9.92111 -29.2793 31.8142 -29.2793 -14.5737 -2.68529 31.8142 -2.68525 10.3626 GPRESSAVG: 2707000 9.85784 -29.4149 31.9369 -29.0068 -14.9029 -2.85376 31.6044 -2.54078 10.6472 TIMING: 2707000 CPU: 7068.74, 0.00255602/step Wall: 7068.74, 0.00255602/step, 5.17807 hours remaining, 206.066406 MB of memory in use. ENERGY: 2707000 621.6912 1830.9152 1850.9215 120.5530 -213207.7044 18355.5833 0.0000 0.0000 34643.4814 -155784.5588 299.9113 -190428.0402 -155697.4883 298.6565 65.2279 96.6179 563084.4355 1.9033 1.8674 PRESSURE: 2708000 56.5177 -42.3574 -9.46926 -42.3573 87.2059 46.6213 -9.47007 46.6221 139.191 GPRESSURE: 2708000 164.886 -63.6647 -30.7304 -185.199 62.043 89.3006 -13.4061 -62.8133 162.734 PRESSAVG: 2708000 -27.1971 3.31064 5.13498 3.31066 20.404 14.0827 5.13501 14.0827 6.38832 GPRESSAVG: 2708000 -27.2742 3.31934 4.84593 2.81022 20.3441 14.292 5.71394 13.674 6.38383 TIMING: 2708000 CPU: 7071.3, 0.00256208/step Wall: 7071.3, 0.00256208/step, 5.18964 hours remaining, 206.066406 MB of memory in use. ENERGY: 2708000 649.9098 1890.5706 1831.8339 89.6376 -213409.2108 18157.8214 0.0000 0.0000 34688.9755 -156100.4621 300.3051 -190789.4376 -156000.0849 298.2804 94.3047 129.8878 558535.9195 -0.1349 -0.1821 LDB: ============= START OF LOAD BALANCING ============== 7075.32 LDB: ============== END OF LOAD BALANCING =============== 7075.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7075.32 LDB: ============= START OF LOAD BALANCING ============== 7075.57 LDB: Largest compute 5786 load 0.023256 is 19.4% of average load 0.119723 LDB: Average compute 0.001345 is 1.1% of average load 0.119723 LDB: TIME 7075.58 LOAD: AVG 0.119723 MAX 0.167894 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.383 MB LDB: TIME 7075.58 LOAD: AVG 0.119723 MAX 0.167894 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.586 MB LDB: TIME 7075.58 LOAD: AVG 0.119723 MAX 0.167894 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.586 MB LDB: ============== END OF LOAD BALANCING =============== 7075.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7075.58 PRESSURE: 2709000 403.292 90.4054 1.92552 90.4056 282.637 18.7833 1.92648 18.7822 203.384 GPRESSURE: 2709000 484.839 5.82002 -4.19273 167.277 288.763 32.7171 26.9561 65.667 221.81 PRESSAVG: 2709000 46.3319 -8.82248 5.53457 -8.82247 -9.73401 23.365 5.53458 23.365 -17.8254 GPRESSAVG: 2709000 46.6455 -9.23784 5.46109 -8.2996 -9.75278 23.2515 4.88394 23.6959 -17.9841 TIMING: 2709000 CPU: 7073.87, 0.00257681/step Wall: 7073.87, 0.00257681/step, 5.21875 hours remaining, 207.281250 MB of memory in use. ENERGY: 2709000 648.5008 1823.1974 1859.1962 108.1968 -213330.6058 18617.7659 0.0000 0.0000 34542.1916 -155731.5571 299.0344 -190273.7486 -155628.1620 298.5107 296.4380 331.8043 562384.8077 6.2575 6.3028 PRESSURE: 2710000 90.2349 54.5481 -93.8771 54.5485 136.523 76.5135 -93.8771 76.5131 142.992 GPRESSURE: 2710000 140.281 59.0939 -98.3345 79.4704 222.276 -31.0564 -73.5029 164.449 112.631 PRESSAVG: 2710000 37.5742 5.92858 -24.3752 5.9286 -13.7524 2.43053 -24.3752 2.43056 -27.0034 GPRESSAVG: 2710000 37.2824 6.16447 -24.3076 5.82385 -13.5061 2.74451 -24.0208 2.34611 -26.9725 TIMING: 2710000 CPU: 7076.44, 0.00256234/step Wall: 7076.44, 0.00256234/step, 5.18875 hours remaining, 207.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710000 660.0061 1866.1871 1875.4718 106.7940 -213412.8874 18376.2904 0.0000 0.0000 34746.1646 -155781.9732 300.8002 -190528.1378 -155690.9172 299.0705 123.2498 158.3959 561089.9722 -1.0605 -1.0654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2710000 WRITING COORDINATES TO RESTART FILE AT STEP 2710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2711000 25.0645 91.0818 166.41 91.0819 119.775 -25.9429 166.411 -25.9437 -156.237 GPRESSURE: 2711000 86.2992 100.55 248.238 93.9021 141.925 -82.805 108.493 163.15 -145.359 PRESSAVG: 2711000 26.2823 32.1451 -15.4821 32.1451 -31.0618 -7.48972 -15.4821 -7.48971 -13.0915 GPRESSAVG: 2711000 26.2834 32.4138 -15.4846 31.7934 -31.2622 -7.10201 -15.2355 -8.01984 -13.0368 TIMING: 2711000 CPU: 7079.08, 0.00264412/step Wall: 7079.08, 0.00264412/step, 5.35362 hours remaining, 207.480469 MB of memory in use. ENERGY: 2711000 628.7832 1858.7492 1851.3257 113.5568 -212803.1536 18221.6709 0.0000 0.0000 34422.1312 -155706.9365 297.9950 -190129.0677 -155611.2281 298.7934 -3.7992 27.6219 561922.4054 -5.9570 -6.0052 PRESSURE: 2712000 -265.982 46.8214 9.93533 46.8217 -22.9397 -88.4453 9.93628 -88.4447 -218.62 GPRESSURE: 2712000 -212.882 22.6394 -50.5332 86.8087 -29.9253 -120.811 -37.0877 -95.9894 -170.115 PRESSAVG: 2712000 -8.42155 0.247545 4.41131 0.24753 -2.50542 31.7595 4.41134 31.7594 8.98454 GPRESSAVG: 2712000 -8.51299 0.227286 4.22011 0.264309 -2.52549 31.2703 3.9481 32.6448 9.2541 TIMING: 2712000 CPU: 7081.65, 0.0025674/step Wall: 7081.65, 0.0025674/step, 5.19755 hours remaining, 207.480469 MB of memory in use. ENERGY: 2712000 649.1970 1868.9432 1849.8862 106.2129 -212784.0750 17925.6561 0.0000 0.0000 34740.6724 -155643.5074 300.7527 -190384.1797 -155546.8919 298.9926 -169.1807 -137.6408 563531.3248 -0.6475 -0.5948 LDB: ============= START OF LOAD BALANCING ============== 7085.67 LDB: ============== END OF LOAD BALANCING =============== 7085.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7085.67 LDB: ============= START OF LOAD BALANCING ============== 7085.93 LDB: Largest compute 5785 load 0.023050 is 19.3% of average load 0.119698 LDB: Average compute 0.001352 is 1.1% of average load 0.119698 LDB: TIME 7085.93 LOAD: AVG 0.119698 MAX 0.167218 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.922 MB LDB: TIME 7085.93 LOAD: AVG 0.119698 MAX 0.167218 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: TIME 7085.93 LOAD: AVG 0.119698 MAX 0.167218 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: ============== END OF LOAD BALANCING =============== 7085.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7085.94 PRESSURE: 2713000 -161.917 123.654 -36.4958 123.654 -71.0876 29.5008 -36.4956 29.4999 373.726 GPRESSURE: 2713000 -107.921 141.167 7.59895 124.226 -52.4231 52.691 -60.4558 72.2391 405.695 PRESSAVG: 2713000 2.04869 1.89442 10.6382 1.89445 16.6039 -7.38759 10.6383 -7.38761 -18.3438 GPRESSAVG: 2713000 2.25981 1.76599 10.6417 2.00996 16.9753 -7.61188 10.7454 -7.46347 -18.7203 TIMING: 2713000 CPU: 7084.23, 0.00257691/step Wall: 7084.23, 0.00257691/step, 5.2161 hours remaining, 204.898438 MB of memory in use. ENERGY: 2713000 602.8600 1886.0818 1860.0773 120.4288 -212629.2809 18130.9136 0.0000 0.0000 34453.3593 -155575.5601 298.2654 -190028.9194 -155477.9168 298.9159 46.9071 81.7837 563634.2680 0.1029 0.1716 PRESSURE: 2714000 -245.108 102.813 35.575 102.813 -197.186 136.684 35.5747 136.685 -27.3849 GPRESSURE: 2714000 -233.687 81.1133 6.91622 147.711 -128.158 125.399 -18.3767 143.59 9.7816 PRESSAVG: 2714000 5.8141 7.25986 -18.1294 7.2598 3.0852 7.78727 -18.1293 7.78724 -9.00183 GPRESSAVG: 2714000 5.84717 7.32531 -18.2177 7.01988 2.81855 7.90294 -18.0895 7.39786 -8.97888 TIMING: 2714000 CPU: 7086.78, 0.00255505/step Wall: 7086.78, 0.00255505/step, 5.17115 hours remaining, 204.898438 MB of memory in use. ENERGY: 2714000 670.6098 1857.8716 1860.1121 106.0462 -213055.9377 18138.7189 0.0000 0.0000 34644.8368 -155777.7423 299.9230 -190422.5791 -155682.5257 299.4262 -156.5596 -117.3544 560718.3079 -0.0342 -0.1044 PRESSURE: 2715000 81.0801 35.2412 47.674 35.2406 51.1719 -115.988 47.6738 -115.988 -203.602 GPRESSURE: 2715000 94.9712 109.805 24.6602 10.8175 92.3726 -8.94719 16.9059 -174.261 -167.208 PRESSAVG: 2715000 -9.05938 34.3289 16.3721 34.3289 17.9336 2.83171 16.3721 2.83168 -10.9249 GPRESSAVG: 2715000 -9.33158 33.8351 16.5718 34.6116 18.3823 3.23943 16.2042 2.76197 -10.9153 TIMING: 2715000 CPU: 7089.33, 0.00255242/step Wall: 7089.33, 0.00255242/step, 5.1651 hours remaining, 205.101562 MB of memory in use. ENERGY: 2715000 653.6840 1873.2030 1843.6352 105.1230 -212931.0002 18141.5191 0.0000 0.0000 34552.9315 -155760.9045 299.1274 -190313.8360 -155664.6661 299.3678 -23.7832 6.7121 560294.9596 -0.6836 -0.6215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2715000 WRITING COORDINATES TO RESTART FILE AT STEP 2715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2716000 -160.197 -158.247 6.34051 -158.247 -341.562 -1.06981 6.34143 -1.07041 -165.346 GPRESSURE: 2716000 -115.529 -111.821 39.3815 -108.003 -290.892 -49.8045 4.89856 -83.7336 -157.391 PRESSAVG: 2716000 8.81489 -3.03832 17.2268 -3.03832 12.3645 -19.8012 17.2268 -19.8012 -20.6833 GPRESSAVG: 2716000 8.66803 -2.70386 17.3498 -3.64854 12.3908 -20.2718 17.2316 -19.5121 -20.6631 TIMING: 2716000 CPU: 7091.91, 0.0025725/step Wall: 7091.91, 0.0025725/step, 5.20502 hours remaining, 205.101562 MB of memory in use. ENERGY: 2716000 637.5910 1913.6052 1859.9249 100.9752 -212590.3205 17734.5108 0.0000 0.0000 34820.9642 -155522.7492 301.4478 -190343.7133 -155427.3539 299.6887 -222.3681 -187.9372 560444.6658 0.1654 0.1319 LDB: ============= START OF LOAD BALANCING ============== 7095.92 LDB: ============== END OF LOAD BALANCING =============== 7095.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7095.93 LDB: ============= START OF LOAD BALANCING ============== 7096.18 LDB: Largest compute 5785 load 0.024062 is 20.1% of average load 0.119639 LDB: Average compute 0.001347 is 1.1% of average load 0.119639 LDB: TIME 7096.19 LOAD: AVG 0.119639 MAX 0.165453 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.441 MB LDB: TIME 7096.19 LOAD: AVG 0.119639 MAX 0.165453 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: TIME 7096.19 LOAD: AVG 0.119639 MAX 0.165453 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: ============== END OF LOAD BALANCING =============== 7096.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7096.19 PRESSURE: 2717000 180.041 98.7736 86.1817 98.7749 -103.892 38.0957 86.1821 38.0958 -141.509 GPRESSURE: 2717000 266 87.7654 145.644 119.455 -114.094 117.545 27.6667 -16.8509 -115.884 PRESSAVG: 2717000 -6.79126 16.5298 15.9564 16.5298 2.93346 -14.4758 15.9564 -14.4758 0.801144 GPRESSAVG: 2717000 -6.78213 16.388 15.7073 16.7263 2.68666 -14.3193 16.1079 -14.4833 0.948034 TIMING: 2717000 CPU: 7094.48, 0.00257315/step Wall: 7094.48, 0.00257315/step, 5.20562 hours remaining, 206.953125 MB of memory in use. ENERGY: 2717000 617.8232 1827.4370 1860.0581 109.3154 -212439.5609 18004.3047 0.0000 0.0000 34483.9811 -155536.6415 298.5305 -190020.6226 -155452.4735 300.0566 -21.7867 12.0076 563368.1578 -1.0189 -1.0491 PRESSURE: 2718000 233.084 26.6664 14.7311 26.6675 64.3848 -92.1384 14.7313 -92.1377 8.12884 GPRESSURE: 2718000 257.06 -29.0013 47.4236 67.8382 71.2876 -102.575 -75.7479 -53.5075 67.1871 PRESSAVG: 2718000 -4.4048 15.4212 8.5635 15.4212 -1.23411 -4.00327 8.56352 -4.00336 -8.35558 GPRESSAVG: 2718000 -4.51875 15.6845 8.83724 14.9922 -1.09551 -4.08043 8.33002 -3.62668 -8.44412 TIMING: 2718000 CPU: 7097.04, 0.00255731/step Wall: 7097.04, 0.00255731/step, 5.17287 hours remaining, 206.953125 MB of memory in use. ENERGY: 2718000 640.6841 1883.9266 1868.7620 97.9557 -213058.5159 18293.0733 0.0000 0.0000 34635.7507 -155638.3634 299.8444 -190274.1141 -155545.1695 299.2285 101.8659 131.8448 562354.5898 -4.6648 -4.6861 PRESSURE: 2719000 94.0898 151.089 7.45938 151.089 -153.34 78.301 7.45858 78.3028 330.535 GPRESSURE: 2719000 133.302 113.367 -31.4408 96.0798 -94.7593 104.322 41.8119 10.9508 335.077 PRESSAVG: 2719000 -25.2445 10.9126 -15.0555 10.9126 10.0872 13.8146 -15.0555 13.8146 15.206 GPRESSAVG: 2719000 -25.3169 11.3601 -14.9966 10.8132 10.1193 14.0111 -14.652 13.861 14.8918 TIMING: 2719000 CPU: 7099.59, 0.0025548/step Wall: 7099.59, 0.0025548/step, 5.16708 hours remaining, 206.953125 MB of memory in use. ENERGY: 2719000 617.6747 1849.1516 1866.5047 112.2183 -213394.6666 18415.8942 0.0000 0.0000 34723.3831 -155809.8400 300.6030 -190533.2231 -155714.4009 299.6216 90.4280 124.5396 562922.8008 0.0162 -0.1019 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2720000 WRITING COORDINATES TO RESTART FILE AT STEP 2720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2720000 74.022 -2.83902 129.036 -2.83929 283.971 31.2663 129.037 31.2666 231.578 GPRESSURE: 2720000 135.015 -17.8786 148.937 17.7133 322.498 70.6619 56.2112 2.36213 220.087 PRESSAVG: 2720000 32.0962 19.4287 27.2946 19.4286 -8.30293 -7.46642 27.2946 -7.4664 -18.5724 GPRESSAVG: 2720000 32.3419 18.9785 27.1693 20.1602 -8.62328 -7.39294 27.3427 -7.85999 -18.8455 TIMING: 2720000 CPU: 7102.17, 0.00258132/step Wall: 7102.17, 0.00258132/step, 5.22001 hours remaining, 207.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720000 600.1107 1848.2233 1851.6014 102.7025 -213271.5091 18458.7552 0.0000 0.0000 34526.7343 -155883.3817 298.9006 -190410.1160 -155788.4519 298.4530 196.5238 225.8665 563244.1562 1.7403 1.6244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2720000 LDB: ============= START OF LOAD BALANCING ============== 7106.19 LDB: ============== END OF LOAD BALANCING =============== 7106.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7106.2 LDB: ============= START OF LOAD BALANCING ============== 7106.45 LDB: Largest compute 5786 load 0.024582 is 20.5% of average load 0.119727 LDB: Average compute 0.001350 is 1.1% of average load 0.119727 LDB: TIME 7106.46 LOAD: AVG 0.119727 MAX 0.16427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.387 MB LDB: TIME 7106.46 LOAD: AVG 0.119727 MAX 0.16427 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: TIME 7106.46 LOAD: AVG 0.119727 MAX 0.16427 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: ============== END OF LOAD BALANCING =============== 7106.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7106.46 PRESSURE: 2721000 10.3767 92.3146 58.1708 92.3141 6.27551 84.0802 58.1705 84.0801 -44.7968 GPRESSURE: 2721000 91.5689 32.3714 104.746 188.271 59.6469 12.1382 -44.5529 80.1325 -84.9159 PRESSAVG: 2721000 -10.7079 8.09134 -6.51806 8.09135 35.6495 0.516882 -6.5181 0.516887 -12.064 GPRESSAVG: 2721000 -10.9096 7.97039 -6.4712 7.8247 35.7217 0.600697 -6.67941 0.701038 -11.7328 TIMING: 2721000 CPU: 7104.75, 0.00257991/step Wall: 7104.75, 0.00257991/step, 5.21644 hours remaining, 206.437500 MB of memory in use. ENERGY: 2721000 658.7443 1854.0008 1847.6519 104.8907 -213357.2232 18449.2006 0.0000 0.0000 34615.1988 -155827.5360 299.6664 -190442.7349 -155728.3822 299.0020 -9.3815 22.1000 563951.5749 4.2925 4.3598 PRESSURE: 2722000 -155.395 0.963985 158.637 0.9638 -265.923 42.5111 158.636 42.5099 -79.424 GPRESSURE: 2722000 -57.1157 -12.3418 140.753 -5.56684 -323.547 1.50935 132.551 -0.225438 -28.6961 PRESSAVG: 2722000 -1.92377 12.4738 -13.1827 12.4738 -16.8719 37.6512 -13.1828 37.6512 16.7526 GPRESSAVG: 2722000 -1.86808 12.9945 -13.2047 12.2354 -16.8316 37.7412 -13.5914 37.261 16.8134 TIMING: 2722000 CPU: 7107.32, 0.00256636/step Wall: 7107.32, 0.00256636/step, 5.18833 hours remaining, 206.628906 MB of memory in use. ENERGY: 2722000 632.0219 1873.2238 1840.5327 108.3876 -212750.7890 17958.2925 0.0000 0.0000 34529.2054 -155809.1251 298.9220 -190338.3305 -155713.9939 299.5483 -166.9140 -136.4529 563363.3752 -0.6810 -0.6287 PRESSURE: 2723000 -123.811 -81.9418 -190.972 -81.9419 -96.4808 -63.6397 -190.971 -63.64 127.03 GPRESSURE: 2723000 -95.0648 -38.7566 -200.085 -38.4781 -70.037 4.41488 -151.448 -83.4467 175.278 PRESSAVG: 2723000 10.0547 -1.813 -9.95658 -1.81302 -19.2685 -11.9387 -9.9566 -11.9386 -1.17723 GPRESSAVG: 2723000 9.67907 -1.99192 -10.0573 -1.29942 -19.201 -12.1114 -9.01215 -11.5122 -0.735403 TIMING: 2723000 CPU: 7109.88, 0.00255749/step Wall: 7109.88, 0.00255749/step, 5.16969 hours remaining, 206.699219 MB of memory in use. ENERGY: 2723000 641.7550 1882.1624 1848.3677 98.6712 -213148.5969 18277.8931 0.0000 0.0000 34527.1957 -155872.5517 298.9046 -190399.7474 -155784.1612 299.4364 -31.0874 3.3921 563113.8826 -3.4637 -3.4191 PRESSURE: 2724000 222.656 -37.7787 123.875 -37.7776 124.078 -114.887 123.874 -114.888 42.9717 GPRESSURE: 2724000 222.107 -39.1855 75.4199 -40.9326 147.388 -88.2303 179.977 -169.837 103.125 PRESSAVG: 2724000 25.5221 -21.2059 10.4639 -21.2059 -13.0464 -22.8654 10.4639 -22.8654 -16.5577 GPRESSAVG: 2724000 25.6642 -21.3684 10.3226 -21.1898 -12.95 -22.7391 9.87182 -22.6464 -16.6811 TIMING: 2724000 CPU: 7112.43, 0.00255714/step Wall: 7112.43, 0.00255714/step, 5.16827 hours remaining, 206.699219 MB of memory in use. ENERGY: 2724000 614.1935 1865.2229 1848.1264 113.4636 -213034.5439 18393.8462 0.0000 0.0000 34605.0029 -155594.6883 299.5782 -190199.6912 -155497.6591 299.3372 129.9018 157.5397 561978.4730 -1.3607 -1.3223 LDB: ============= START OF LOAD BALANCING ============== 7116.45 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7116.45 LDB: =============== DONE WITH MIGRATION ================ 7116.45 LDB: ============= START OF LOAD BALANCING ============== 7116.71 LDB: Largest compute 5786 load 0.026075 is 21.8% of average load 0.119591 LDB: Average compute 0.001356 is 1.1% of average load 0.119591 LDB: TIME 7116.71 LOAD: AVG 0.119591 MAX 0.165698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.535 MB LDB: TIME 7116.71 LOAD: AVG 0.119591 MAX 0.165698 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.535 MB LDB: TIME 7116.71 LOAD: AVG 0.119591 MAX 0.165698 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7116.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7116.72 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2725000 WRITING COORDINATES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2725000 -178.888 170.576 -32.2468 170.576 -3.54412 42.683 -32.2459 42.685 -268.356 GPRESSURE: 2725000 -122.771 122.509 -16.1865 145.4 62.8999 41.1965 -51.4674 66.4144 -294.247 PRESSAVG: 2725000 -10.9068 -20.5189 -1.35844 -20.5189 16.4665 29.5824 -1.35843 29.5824 -3.41185 GPRESSAVG: 2725000 -10.7853 -20.5448 -1.20521 -20.4182 16.4646 29.3171 -1.13622 29.9176 -3.45997 TIMING: 2725000 CPU: 7115.07, 0.0026385/step Wall: 7115.07, 0.0026385/step, 5.33198 hours remaining, 207.414062 MB of memory in use. ENERGY: 2725000 668.2537 1881.0620 1842.4048 112.0572 -212440.4660 17897.8040 0.0000 0.0000 34594.5851 -155444.2992 299.4880 -190038.8844 -155349.0273 299.6918 -150.2626 -118.0391 563550.7734 0.7160 0.7398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2725000 WRITING VELOCITIES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2726000 -83.2217 -235.688 230.406 -235.688 -21.7738 101.956 230.404 101.956 24.0561 GPRESSURE: 2726000 6.09141 -302.055 316.377 -170.792 -25.6148 -18.7691 99.8239 133.128 33.5804 PRESSAVG: 2726000 -16.159 -28.8708 24.2623 -28.8707 7.11492 -1.96262 24.2623 -1.96263 14.7382 GPRESSAVG: 2726000 -16.4146 -28.8044 24.2358 -29.4789 7.28672 -1.97753 23.9994 -2.22793 14.9238 TIMING: 2726000 CPU: 7117.64, 0.00256648/step Wall: 7117.64, 0.00256648/step, 5.18572 hours remaining, 207.617188 MB of memory in use. ENERGY: 2726000 654.3793 1892.8209 1856.3356 107.5623 -213324.4656 18227.6193 0.0000 0.0000 34602.7808 -155982.9673 299.5589 -190585.7481 -155886.5152 299.3507 -26.9798 4.6857 561304.6576 1.8980 1.9320 PRESSURE: 2727000 28.7075 12.9339 -124.032 12.9334 -18.8651 -100.239 -124.033 -100.24 -11.2372 GPRESSURE: 2727000 114.096 10.3806 -190.304 -42.1089 -29.2117 -85.5361 -159.027 -124.101 2.49605 PRESSAVG: 2727000 -2.20574 -13.2083 5.40441 -13.2084 -1.6018 20.8269 5.40442 20.8268 -0.265664 GPRESSAVG: 2727000 -2.00983 -13.275 5.43275 -13.5029 -1.84763 20.5908 5.53139 21.3876 -0.230934 TIMING: 2727000 CPU: 7120.19, 0.00255372/step Wall: 7120.19, 0.00255372/step, 5.15922 hours remaining, 207.617188 MB of memory in use. ENERGY: 2727000 636.0296 1878.0775 1842.2812 101.8907 -213050.9883 18288.5012 0.0000 0.0000 34377.2168 -155926.9913 297.6062 -190304.2080 -155836.9366 298.2370 -0.4649 29.1268 563137.5101 -1.3577 -1.3628 PRESSURE: 2728000 -88.4384 -102.092 -13.0826 -102.093 76.4176 -20.7054 -13.0836 -20.7058 43.3 GPRESSURE: 2728000 -1.6559 -49.2148 -31.3316 -134.551 101.256 -42.6992 -5.28585 17.1752 38.3389 PRESSAVG: 2728000 40.299 1.65312 31.6152 1.65312 -2.70873 -6.39842 31.6152 -6.39838 -39.993 GPRESSAVG: 2728000 40.3051 1.63973 32.2353 1.89683 -2.78113 -5.83673 31.3378 -6.82951 -39.9682 TIMING: 2728000 CPU: 7122.75, 0.00256287/step Wall: 7122.75, 0.00256287/step, 5.17699 hours remaining, 207.617188 MB of memory in use. ENERGY: 2728000 618.2893 1853.5181 1848.5726 112.3822 -212647.7474 18201.2032 0.0000 0.0000 34388.5480 -155625.2340 297.7043 -190013.7820 -155521.4073 298.9153 10.4264 45.9798 563613.6812 -0.8009 -0.8147 LDB: ============= START OF LOAD BALANCING ============== 7126.77 LDB: ============== END OF LOAD BALANCING =============== 7126.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7126.77 LDB: ============= START OF LOAD BALANCING ============== 7127.03 LDB: Largest compute 5786 load 0.024328 is 20.3% of average load 0.119704 LDB: Average compute 0.001354 is 1.1% of average load 0.119704 LDB: TIME 7127.03 LOAD: AVG 0.119704 MAX 0.165367 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.988 MB LDB: TIME 7127.03 LOAD: AVG 0.119704 MAX 0.165367 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.098 MB LDB: TIME 7127.04 LOAD: AVG 0.119704 MAX 0.165367 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.098 MB LDB: ============== END OF LOAD BALANCING =============== 7127.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7127.04 PRESSURE: 2729000 -104.394 76.9562 60.631 76.9565 -7.98004 -203.341 60.6309 -203.339 -180.277 GPRESSURE: 2729000 -100.324 60.7956 67.7339 66.4309 40.418 -261.783 -59.9109 -132.215 -137.484 PRESSAVG: 2729000 -38.6316 -7.73056 37.2625 -7.73055 59.6591 -16.5304 37.2624 -16.5304 -16.8945 GPRESSAVG: 2729000 -38.8977 -7.7051 37.0705 -7.80809 59.9791 -16.6282 37.4972 -16.291 -17.0199 TIMING: 2729000 CPU: 7125.33, 0.00257486/step Wall: 7125.33, 0.00257486/step, 5.20051 hours remaining, 205.667969 MB of memory in use. ENERGY: 2729000 655.5046 1854.9018 1853.9448 96.4748 -212594.8554 18009.7496 0.0000 0.0000 34482.7699 -155641.5099 298.5200 -190124.2797 -155543.4363 298.8042 -97.5503 -65.7966 563765.2058 1.3777 1.3538 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2730000 WRITING COORDINATES TO RESTART FILE AT STEP 2730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2730000 -188.531 29.8762 -112.108 29.8753 -269.619 45.8815 -112.107 45.8824 -284.935 GPRESSURE: 2730000 -140.791 22.81 -139.047 62.5889 -255.476 -53.8623 -103.764 28.8904 -256.037 PRESSAVG: 2730000 0.0019532 33.9093 -36.5695 33.9093 25.0271 -15.6603 -36.5695 -15.6603 -25.404 GPRESSAVG: 2730000 0.36744 34.3318 -36.6271 34.0302 24.8712 -15.9719 -36.908 -15.9653 -25.5681 TIMING: 2730000 CPU: 7130.63, 0.00530587/step Wall: 7130.63, 0.00530587/step, 10.7149 hours remaining, 206.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730000 652.0123 1902.2074 1869.4016 112.9867 -212549.1756 17755.6254 0.0000 0.0000 34400.9796 -155855.9626 297.8119 -190256.9422 -155756.5219 298.8027 -247.6950 -217.4348 565091.9389 -0.1250 -0.1098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2730000 PRESSURE: 2731000 -70.8801 81.4454 -42.601 81.445 25.1313 14.1656 -42.6012 14.1659 141.154 GPRESSURE: 2731000 -11.1764 37.1538 -9.24448 93.8513 58.0712 29.1652 -33.2318 20.5104 153.115 PRESSAVG: 2731000 -1.01674 16.1133 12.3481 16.1133 3.96183 8.75177 12.3481 8.75176 -5.76605 GPRESSAVG: 2731000 -1.12673 15.7821 12.6015 16.3386 3.85879 8.39647 12.4283 9.34324 -5.45173 TIMING: 2731000 CPU: 7133.51, 0.00287638/step Wall: 7133.51, 0.00287638/step, 5.8079 hours remaining, 206.074219 MB of memory in use. ENERGY: 2731000 666.5286 1852.0190 1866.6131 101.3209 -213144.1877 18532.3429 0.0000 0.0000 34617.2887 -155508.0744 299.6845 -190125.3631 -155411.6214 299.3690 31.8017 66.6699 561684.6223 -0.9403 -0.9066 PRESSURE: 2732000 -50.8351 -96.9773 -65.3178 -96.9776 -58.8789 -7.34612 -65.3174 -7.34647 -78.6426 GPRESSURE: 2732000 -16.5369 -127.315 -41.8061 -66.292 -31.9431 -8.35405 -117.555 45.708 -40.1249 PRESSAVG: 2732000 -24.2923 -23.8539 -5.86421 -23.8539 -16.8615 7.61047 -5.86422 7.61042 26.3941 GPRESSAVG: 2732000 -24.2524 -23.8596 -5.70681 -24.0151 -17.0907 8.12019 -6.0945 6.75816 26.2618 TIMING: 2732000 CPU: 7136.07, 0.00256336/step Wall: 7136.07, 0.00256336/step, 5.17514 hours remaining, 206.074219 MB of memory in use. ENERGY: 2732000 632.0573 1907.4606 1832.2790 117.4221 -212658.3314 17991.7034 0.0000 0.0000 34672.3930 -155505.0160 300.1616 -190177.4090 -155403.7721 299.6873 -62.7855 -29.5349 561749.7451 -4.9199 -5.0271 LDB: ============= START OF LOAD BALANCING ============== 7140.09 LDB: ============== END OF LOAD BALANCING =============== 7140.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7140.09 LDB: ============= START OF LOAD BALANCING ============== 7140.35 LDB: Largest compute 5785 load 0.025135 is 21.0% of average load 0.119694 LDB: Average compute 0.001350 is 1.1% of average load 0.119694 LDB: TIME 7140.35 LOAD: AVG 0.119694 MAX 0.166813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 7140.35 LOAD: AVG 0.119694 MAX 0.166813 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.918 MB LDB: TIME 7140.36 LOAD: AVG 0.119694 MAX 0.166813 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7140.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7140.36 PRESSURE: 2733000 68.2425 125.641 -84.42 125.64 -129.248 96.6177 -84.4207 96.6169 -58.4473 GPRESSURE: 2733000 88.4027 136.502 -101.758 19.9021 -50.1677 94.4784 -96.9455 84.0758 -57.5726 PRESSAVG: 2733000 1.73243 30.4739 23.2033 30.474 -3.21372 -20.1368 23.2033 -20.1369 22.2149 GPRESSAVG: 2733000 1.69499 30.7413 22.9311 30.4443 -3.04401 -20.5445 23.7083 -19.8981 21.9292 TIMING: 2733000 CPU: 7138.65, 0.00257651/step Wall: 7138.65, 0.00257652/step, 5.20098 hours remaining, 205.410156 MB of memory in use. ENERGY: 2733000 604.9826 1888.4322 1842.8547 104.0050 -212565.9858 17958.7302 0.0000 0.0000 34486.6652 -155680.3158 298.5537 -190166.9810 -155588.9390 299.4824 -39.8175 -6.4459 562809.3261 6.9112 6.8601 PRESSURE: 2734000 96.0042 -48.9235 21.5031 -48.9237 -64.3181 -25.735 21.5037 -25.7352 -12.3695 GPRESSURE: 2734000 140.836 -5.94257 17.6972 4.20721 -20.375 -19.8166 -115.184 17.1932 -17.5187 PRESSAVG: 2734000 -16.6146 -12.3214 3.28019 -12.3214 0.74988 5.38161 3.28019 5.38163 15.2252 GPRESSAVG: 2734000 -16.6655 -12.1293 3.37929 -12.5793 0.340521 5.84012 3.52115 5.3984 15.4196 TIMING: 2734000 CPU: 7141.21, 0.00255841/step Wall: 7141.21, 0.00255841/step, 5.16372 hours remaining, 205.613281 MB of memory in use. ENERGY: 2734000 624.9836 1917.0771 1839.8348 110.5286 -213287.8320 18409.2502 0.0000 0.0000 34660.1972 -155725.9603 300.0560 -190386.1576 -155635.5114 299.3679 6.4389 34.3140 564504.2888 -0.2132 -0.3018 PRESSURE: 2735000 106.439 -111.244 -112.112 -111.243 -191.038 31.883 -112.112 31.8837 -146.577 GPRESSURE: 2735000 173.838 -201.026 -85.9754 -75.9578 -145.366 49.4312 -140.536 32.9301 -154.494 PRESSAVG: 2735000 -2.9709 -22.3177 -30.3304 -22.3177 -3.82111 11.7291 -30.3303 11.729 -2.5617 GPRESSAVG: 2735000 -3.16967 -22.4487 -30.3298 -22.1741 -3.6805 11.4535 -30.4842 11.7748 -2.61395 TIMING: 2735000 CPU: 7143.78, 0.00256591/step Wall: 7143.78, 0.00256591/step, 5.17814 hours remaining, 205.816406 MB of memory in use. ENERGY: 2735000 669.6365 1890.3336 1842.3073 111.7718 -213532.2315 18184.3821 0.0000 0.0000 34658.5095 -156175.2907 300.0414 -190833.8002 -156087.9548 298.1553 -77.0586 -42.0075 560128.3468 -3.1179 -3.1547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2735000 WRITING COORDINATES TO RESTART FILE AT STEP 2735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2736000 -36.9135 70.9708 57.1728 70.9712 -159.676 -46.9192 57.1719 -46.9209 -240.423 GPRESSURE: 2736000 -51.5981 88.2224 37.6467 -4.89955 -116.481 -45.9664 13.9467 -45.453 -169.174 PRESSAVG: 2736000 44.9454 17.1363 -1.11529 17.1363 -29.0469 21.9983 -1.11531 21.9982 -6.22441 GPRESSAVG: 2736000 45.0222 17.0683 -1.03952 16.9892 -29.1721 21.4024 -1.22495 22.0041 -6.28279 TIMING: 2736000 CPU: 7146.36, 0.00258077/step Wall: 7146.36, 0.00258077/step, 5.20743 hours remaining, 205.816406 MB of memory in use. ENERGY: 2736000 670.7471 1891.6726 1840.8414 110.3066 -213009.0525 18019.3815 0.0000 0.0000 34482.9144 -155993.1888 298.5212 -190476.1032 -155898.8494 298.4111 -145.6711 -112.4177 562737.2581 3.2247 3.1891 LDB: ============= START OF LOAD BALANCING ============== 7150.37 LDB: ============== END OF LOAD BALANCING =============== 7150.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7150.38 LDB: ============= START OF LOAD BALANCING ============== 7150.63 LDB: Largest compute 5785 load 0.025073 is 20.9% of average load 0.119739 LDB: Average compute 0.001346 is 1.1% of average load 0.119739 LDB: TIME 7150.64 LOAD: AVG 0.119739 MAX 0.162046 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.727 MB LDB: TIME 7150.64 LOAD: AVG 0.119739 MAX 0.162046 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: TIME 7150.64 LOAD: AVG 0.119739 MAX 0.162046 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7150.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7150.64 PRESSURE: 2737000 -138.446 -15.7977 -156.565 -15.7972 8.55924 -1.29216 -156.567 -1.29234 -27.8938 GPRESSURE: 2737000 -169.272 -13.8042 -197.956 48.5374 55.4984 16.7962 -69.9595 91.8384 51.6635 PRESSAVG: 2737000 1.94945 -3.58651 -9.8137 -3.58646 18.2077 -22.2887 -9.8137 -22.2887 -16.2924 GPRESSAVG: 2737000 1.91259 -3.98206 -9.92715 -3.21499 18.2833 -21.9142 -9.68119 -22.1846 -16.4044 TIMING: 2737000 CPU: 7148.93, 0.00257746/step Wall: 7148.93, 0.00257746/step, 5.20003 hours remaining, 205.527344 MB of memory in use. ENERGY: 2737000 637.1600 1959.6393 1823.0900 111.3942 -212897.1285 17987.3483 0.0000 0.0000 34601.4002 -155777.0966 299.5470 -190378.4968 -155687.6570 299.0417 -52.5935 -20.7035 562178.9903 1.2882 1.2638 PRESSURE: 2738000 24.7568 -192.895 32.8784 -192.896 -27.0508 -162 32.8793 -162 -307.934 GPRESSURE: 2738000 78.9548 -198.883 83.143 -132.984 -18.9321 -49.3927 -27.8209 -188.867 -258.92 PRESSAVG: 2738000 -9.39767 18.5338 -28.8992 18.5337 9.9777 -11.2745 -28.8992 -11.2744 13.4444 GPRESSAVG: 2738000 -9.33533 18.9538 -28.6872 17.947 9.92102 -11.2584 -28.6992 -11.4628 13.4614 TIMING: 2738000 CPU: 7151.49, 0.00255992/step Wall: 7151.49, 0.00255992/step, 5.16394 hours remaining, 205.796875 MB of memory in use. ENERGY: 2738000 614.5073 1948.7177 1830.6517 113.7093 -213134.0590 18253.5601 0.0000 0.0000 34501.5746 -155871.3383 298.6828 -190372.9129 -155774.5472 299.4574 -103.4092 -66.2991 561588.0183 4.6748 4.6824 PRESSURE: 2739000 21.3747 129.986 -120.982 129.986 -33.4479 21.4014 -120.984 21.4009 170.765 GPRESSURE: 2739000 82.6925 83.4824 -123.771 123.313 -1.31987 -18.2774 -85.9264 20.5128 178.71 PRESSAVG: 2739000 -3.55148 12.7415 -4.62548 12.7416 25.7445 -27.2307 -4.6255 -27.2306 -12.406 GPRESSAVG: 2739000 -3.58397 12.4255 -4.65582 12.9122 25.7145 -27.3529 -4.4769 -27.1033 -12.4858 TIMING: 2739000 CPU: 7154.06, 0.00256528/step Wall: 7154.06, 0.00256528/step, 5.17402 hours remaining, 205.796875 MB of memory in use. ENERGY: 2739000 634.2021 1852.3492 1853.6112 105.8653 -213227.1994 18288.7940 0.0000 0.0000 34554.9544 -155937.4232 299.1449 -190492.3775 -155833.2621 298.4227 52.8974 86.6941 561588.2981 3.2623 3.2149 PRESSURE: 2740000 106.178 2.90698 -53.0159 2.90705 14.6566 -38.5199 -53.0157 -38.5208 132.743 GPRESSURE: 2740000 160.021 29.431 -66.5283 -53.8338 36.232 20.3796 8.87277 -53.5404 174.734 PRESSAVG: 2740000 44.2366 10.0466 11.1365 10.0466 42.4142 -25.1294 11.1365 -25.1294 -79.7178 GPRESSAVG: 2740000 44.1129 9.91025 10.8042 10.1212 42.4443 -24.8705 10.8584 -25.6164 -79.7921 TIMING: 2740000 CPU: 7156.63, 0.00256938/step Wall: 7156.63, 0.00256938/step, 5.18157 hours remaining, 205.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740000 644.6729 1885.0496 1839.8067 102.3208 -213180.0990 18385.2695 0.0000 0.0000 34394.8675 -155928.1119 297.7590 -190322.9794 -155837.3096 298.9720 84.5259 123.6624 561460.4237 2.3110 2.2551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2740000 WRITING COORDINATES TO RESTART FILE AT STEP 2740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7160.75 LDB: ============== END OF LOAD BALANCING =============== 7160.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7160.75 LDB: ============= START OF LOAD BALANCING ============== 7161.01 LDB: Largest compute 5785 load 0.023495 is 19.6% of average load 0.119619 LDB: Average compute 0.001350 is 1.1% of average load 0.119619 LDB: TIME 7161.01 LOAD: AVG 0.119619 MAX 0.164371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.438 MB LDB: TIME 7161.01 LOAD: AVG 0.119619 MAX 0.164371 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.641 MB LDB: TIME 7161.01 LOAD: AVG 0.119619 MAX 0.164371 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.641 MB LDB: ============== END OF LOAD BALANCING =============== 7161.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7161.02 PRESSURE: 2741000 -64.1637 -96.8116 49.6888 -96.8124 30.6333 87.3864 49.6886 87.3863 101.149 GPRESSURE: 2741000 -60.9177 -65.1744 -27.5016 -147.665 84.6762 16.1701 14.6698 99.7043 139.035 PRESSAVG: 2741000 -29.5398 15.7967 -2.67266 15.7967 51.0261 16.3881 -2.67269 16.3881 -8.48763 GPRESSAVG: 2741000 -29.5493 16.0025 -2.3297 15.8696 51.1342 16.5254 -2.76283 16.5295 -8.68493 TIMING: 2741000 CPU: 7159.31, 0.00268593/step Wall: 7159.31, 0.00268593/step, 5.41588 hours remaining, 206.363281 MB of memory in use. ENERGY: 2741000 667.9681 1830.3202 1858.3545 113.5301 -212916.7141 18067.6899 0.0000 0.0000 34549.7834 -155829.0678 299.1001 -190378.8512 -155728.6447 298.2951 22.5394 54.2645 559694.5783 4.3329 4.3000 PRESSURE: 2742000 85.7004 1.43645 -149.604 1.43612 -129.906 -25.2792 -149.605 -25.2795 62.1696 GPRESSURE: 2742000 119.016 32.1152 -100.578 63.3927 -115.445 -15.4465 -162.244 -23.7623 121.201 PRESSAVG: 2742000 5.27506 -30.196 24.9903 -30.196 26.5758 -6.86169 24.9903 -6.86175 -44.0283 GPRESSAVG: 2742000 5.1899 -30.2193 24.9831 -30.5513 26.8779 -6.87315 25.1517 -6.07341 -44.0663 TIMING: 2742000 CPU: 7161.88, 0.00256673/step Wall: 7161.88, 0.00256673/step, 5.17481 hours remaining, 206.363281 MB of memory in use. ENERGY: 2742000 649.9002 1901.5974 1856.2804 101.7337 -212760.0780 18160.0120 0.0000 0.0000 34605.2915 -155485.2628 299.5807 -190090.5543 -155397.3744 298.9699 5.9879 41.5905 562925.8400 -4.0591 -3.9995 PRESSURE: 2743000 -154.024 -13.8244 -113.665 -13.8244 63.4031 70.5998 -113.665 70.6003 137.223 GPRESSURE: 2743000 -123.676 -14.8665 -83.3543 -22.4952 80.3402 81.6808 -130.306 48.887 183.891 PRESSAVG: 2743000 34.7097 6.67089 8.23456 6.67083 5.60424 -19.2265 8.23458 -19.2264 -34.4108 GPRESSAVG: 2743000 34.9374 6.61592 7.97687 6.90926 5.19253 -19.3045 8.13798 -19.3272 -34.4086 TIMING: 2743000 CPU: 7164.44, 0.00256257/step Wall: 7164.44, 0.00256257/step, 5.16572 hours remaining, 206.363281 MB of memory in use. ENERGY: 2743000 631.0352 1900.6868 1861.7415 107.9121 -212753.0100 18021.8044 0.0000 0.0000 34496.6165 -155733.2134 298.6399 -190229.8299 -155643.4632 299.3945 15.5339 46.8517 562721.4231 1.9677 1.9071 PRESSURE: 2744000 -23.3867 -6.84323 -48.0551 -6.84231 -244.94 -63.7933 -48.0554 -63.793 -123.304 GPRESSURE: 2744000 -4.1494 2.32472 -83.0768 27.2476 -181.698 -91.3429 -69.8433 -9.15556 -111.665 PRESSAVG: 2744000 3.40954 -4.1043 -17.6268 -4.10429 13.6374 3.36738 -17.6268 3.36735 -8.92241 GPRESSAVG: 2744000 3.27621 -3.79353 -17.8277 -4.14897 13.8692 3.33476 -17.4279 3.06868 -8.94987 TIMING: 2744000 CPU: 7167, 0.00255985/step Wall: 7167, 0.00255985/step, 5.15952 hours remaining, 206.363281 MB of memory in use. ENERGY: 2744000 603.5780 1873.0714 1856.0113 105.8584 -212930.5555 18107.1229 0.0000 0.0000 34606.2521 -155778.6614 299.5890 -190384.9135 -155684.6037 298.7783 -130.5434 -99.1706 563131.6932 2.7082 2.7318 LDB: ============= START OF LOAD BALANCING ============== 7171.02 LDB: ============== END OF LOAD BALANCING =============== 7171.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7171.02 LDB: ============= START OF LOAD BALANCING ============== 7171.28 LDB: Largest compute 5785 load 0.025169 is 21.0% of average load 0.119608 LDB: Average compute 0.001347 is 1.1% of average load 0.119608 LDB: TIME 7171.28 LOAD: AVG 0.119608 MAX 0.166214 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.797 MB LDB: TIME 7171.28 LOAD: AVG 0.119608 MAX 0.166214 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: TIME 7171.28 LOAD: AVG 0.119608 MAX 0.166214 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7171.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7171.29 PRESSURE: 2745000 -127.057 29.0203 -80.2605 29.0209 -0.143861 0.446945 -80.2606 0.446337 -225.613 GPRESSURE: 2745000 -161.958 19.552 -94.321 -20.2716 72.7743 48.4181 -175.617 33.1307 -163.848 PRESSAVG: 2745000 1.58126 27.9044 4.79726 27.9044 1.89338 -5.78557 4.79725 -5.7856 0.620189 GPRESSAVG: 2745000 1.29936 27.9812 5.18843 28.0062 2.00711 -5.9419 4.66503 -5.47904 1.02536 TIMING: 2745000 CPU: 7169.58, 0.00257717/step Wall: 7169.58, 0.00257717/step, 5.19372 hours remaining, 205.359375 MB of memory in use. ENERGY: 2745000 656.7872 1878.4269 1826.1153 108.2861 -212394.1118 17969.9128 0.0000 0.0000 34439.9969 -155514.5866 298.1497 -189954.5835 -155428.7451 299.1132 -117.6047 -84.3441 564254.7780 1.3649 1.4439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2745000 WRITING COORDINATES TO RESTART FILE AT STEP 2745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2746000 56.0886 -137.896 -18.2999 -137.895 -226.767 9.0192 -18.2999 9.01985 -171.782 GPRESSURE: 2746000 68.5206 -114.391 37.4372 -135.65 -166.21 -44.9095 -58.9438 19.183 -138.724 PRESSAVG: 2746000 -3.94204 -18.9956 -9.53531 -18.9957 9.0227 22.8689 -9.5353 22.8689 0.456717 GPRESSAVG: 2746000 -3.79736 -19.1028 -9.74336 -18.5373 9.12448 22.7568 -9.33555 22.8489 0.0558327 TIMING: 2746000 CPU: 7172.16, 0.00258058/step Wall: 7172.16, 0.00258058/step, 5.19986 hours remaining, 205.359375 MB of memory in use. ENERGY: 2746000 668.1314 1874.1085 1819.5167 98.6223 -212731.9845 18092.0737 0.0000 0.0000 34464.8581 -155714.6738 298.3649 -190179.5319 -155629.4730 299.3681 -114.1532 -78.8044 563054.3018 1.8458 1.7943 PRESSURE: 2747000 -213.505 96.0197 14.3804 96.0205 -129.79 45.4067 14.3811 45.4061 -438.921 GPRESSURE: 2747000 -217.92 87.5944 -52.9245 50.8928 -66.5221 103.26 73.4139 47.4667 -404.29 PRESSAVG: 2747000 -11.2449 8.8622 -16.3599 8.86222 45.7995 2.47452 -16.36 2.47456 -36.4316 GPRESSAVG: 2747000 -11.3533 8.41871 -16.5735 8.89385 45.8168 2.80641 -16.5719 2.14545 -36.3736 TIMING: 2747000 CPU: 7174.72, 0.0025596/step Wall: 7174.72, 0.0025596/step, 5.15689 hours remaining, 205.359375 MB of memory in use. ENERGY: 2747000 655.9057 1887.0183 1874.3055 110.6826 -212766.4601 17778.4900 0.0000 0.0000 34787.4266 -155672.6315 301.1574 -190460.0581 -155578.6943 299.0206 -260.7387 -229.5775 561641.3309 -0.6257 -0.6367 PRESSURE: 2748000 -86.766 5.3543 -234.402 5.35582 -138.809 -15.6524 -234.403 -15.6525 -51.638 GPRESSURE: 2748000 -102.246 37.3645 -265.429 4.77191 -52.5778 -53.4008 -280.573 41.0711 -9.91177 PRESSAVG: 2748000 -20.7817 13.3999 -17.9001 13.3998 50.9164 -2.97284 -17.9001 -2.97289 -23.6216 GPRESSAVG: 2748000 -20.8012 13.6595 -18.2489 13.5625 50.8721 -2.97601 -17.6849 -2.86407 -23.6178 TIMING: 2748000 CPU: 7177.28, 0.00255949/step Wall: 7177.28, 0.00255949/step, 5.15595 hours remaining, 205.359375 MB of memory in use. ENERGY: 2748000 641.0345 1889.3764 1827.1127 111.1214 -213088.5224 17969.7260 0.0000 0.0000 34481.8203 -156168.3312 298.5118 -190650.1515 -156069.9877 298.4545 -92.4043 -54.9120 560558.4196 2.1710 2.1510 LDB: ============= START OF LOAD BALANCING ============== 7181.3 LDB: ============== END OF LOAD BALANCING =============== 7181.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7181.3 LDB: ============= START OF LOAD BALANCING ============== 7181.55 LDB: Largest compute 5785 load 0.024503 is 20.5% of average load 0.119695 LDB: Average compute 0.001346 is 1.1% of average load 0.119695 LDB: TIME 7181.56 LOAD: AVG 0.119695 MAX 0.161081 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 7181.56 LOAD: AVG 0.119695 MAX 0.161081 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.16 MB LDB: TIME 7181.56 LOAD: AVG 0.119695 MAX 0.161081 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7181.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7181.56 PRESSURE: 2749000 86.0813 -45.9452 -281.113 -45.9439 88.6524 86.9094 -281.112 86.9084 -232.749 GPRESSURE: 2749000 87.6378 50.2987 -259.982 29.6156 82.9426 170.858 -195.927 33.471 -140.207 PRESSAVG: 2749000 -21.4034 -11.4347 -19.9811 -11.4347 -22.6971 -8.96291 -19.9811 -8.9629 10.2998 GPRESSAVG: 2749000 -21.5533 -11.2694 -19.711 -12.0625 -22.6909 -9.08617 -20.4006 -9.08479 10.615 TIMING: 2749000 CPU: 7179.85, 0.00257112/step Wall: 7179.85, 0.00257112/step, 5.17866 hours remaining, 205.417969 MB of memory in use. ENERGY: 2749000 616.7168 1861.1319 1868.3675 108.6448 -213080.5459 18116.0210 0.0000 0.0000 34634.9847 -155874.6791 299.8377 -190509.6638 -155779.3816 298.5828 -19.3386 10.1244 561367.5684 -11.2669 -11.2097 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2750000 WRITING COORDINATES TO RESTART FILE AT STEP 2750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2750000 -163.864 -90.2409 130.578 -90.2421 -37.681 -126.283 130.577 -126.282 -105.734 GPRESSURE: 2750000 -93.7404 -207.036 127.636 -41.3266 35.8622 -187.563 70.04 -109.08 -143.239 PRESSAVG: 2750000 21.6225 -10.2741 -49.1031 -10.2741 -8.01004 -0.767251 -49.1031 -0.76723 -15.8894 GPRESSAVG: 2750000 21.8111 -10.2999 -48.9278 -10.2418 -7.82042 -1.13513 -49.1075 -0.672921 -15.954 TIMING: 2750000 CPU: 7182.44, 0.00258466/step Wall: 7182.44, 0.00258466/step, 5.20521 hours remaining, 205.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2750000 647.2607 1872.9839 1868.9869 118.9323 -212820.4689 18027.9538 0.0000 0.0000 34632.6151 -155651.7363 299.8172 -190284.3514 -155556.0740 299.3467 -102.4263 -67.0392 562179.3859 -0.7590 -0.6544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750000 PRESSURE: 2751000 84.4539 203.707 -77.9891 203.707 8.73665 -128.665 -77.9885 -128.666 132.107 GPRESSURE: 2751000 64.4438 168.979 -105.716 194.32 51.2308 -167.723 -66.9565 -73.8338 199.682 PRESSAVG: 2751000 18.9889 19.4098 -29.5997 19.4099 -6.95135 -17.0558 -29.5997 -17.0558 -10.2743 GPRESSAVG: 2751000 18.9952 19.5498 -29.6904 19.2537 -7.1163 -16.5163 -29.4088 -16.9236 -10.2559 TIMING: 2751000 CPU: 7185, 0.00256465/step Wall: 7185, 0.00256465/step, 5.16421 hours remaining, 205.488281 MB of memory in use. ENERGY: 2751000 677.8129 1923.8157 1852.7530 117.1552 -212648.5563 18282.2409 0.0000 0.0000 34724.6127 -155070.1659 300.6136 -189794.7786 -154977.5194 299.9879 75.0991 105.1190 562568.1405 0.5877 0.5410 PRESSURE: 2752000 -154.093 -162.686 84.466 -162.687 278.19 -33.2421 84.4665 -33.2428 -123.708 GPRESSURE: 2752000 -72.9236 -123.984 83.2639 -117.836 289.702 -133.768 98.3815 64.9346 -105.68 PRESSAVG: 2752000 10.0013 -21.1326 15.4119 -21.1326 -16.3446 14.084 15.4119 14.084 13.8215 GPRESSAVG: 2752000 10.1361 -21.1521 15.3603 -20.8923 -16.4948 14.012 15.3856 14.1257 14.075 TIMING: 2752000 CPU: 7187.56, 0.00256089/step Wall: 7187.56, 0.00256089/step, 5.15592 hours remaining, 205.488281 MB of memory in use. ENERGY: 2752000 609.6555 1799.4776 1860.2310 107.1785 -212669.8948 18114.1253 0.0000 0.0000 34778.5811 -155400.6460 301.0808 -190179.2270 -155308.0480 300.8544 0.1297 37.0327 563080.0329 2.4927 2.5721 LDB: ============= START OF LOAD BALANCING ============== 7191.58 LDB: ============== END OF LOAD BALANCING =============== 7191.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7191.58 LDB: ============= START OF LOAD BALANCING ============== 7191.84 LDB: Largest compute 5785 load 0.025282 is 21.1% of average load 0.119636 LDB: Average compute 0.001343 is 1.1% of average load 0.119636 LDB: TIME 7191.84 LOAD: AVG 0.119636 MAX 0.162872 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.797 MB LDB: TIME 7191.84 LOAD: AVG 0.119636 MAX 0.162872 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: TIME 7191.84 LOAD: AVG 0.119636 MAX 0.162872 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: ============== END OF LOAD BALANCING =============== 7191.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7191.85 PRESSURE: 2753000 -28.5595 98.0709 -92.7413 98.07 -132.717 45.9338 -92.741 45.9332 -133.334 GPRESSURE: 2753000 -15.1882 13.8387 -157.815 107.991 -132.014 39.3909 -52.7278 39.7594 -41.9268 PRESSAVG: 2753000 13.3916 17.4759 11.9086 17.4759 -12.1598 -16.7694 11.9087 -16.7694 5.81664 GPRESSAVG: 2753000 13.3339 17.1514 11.8859 17.6099 -11.9447 -16.9472 11.7918 -16.7784 5.46653 TIMING: 2753000 CPU: 7190.14, 0.00258211/step Wall: 7190.14, 0.00258211/step, 5.19793 hours remaining, 206.585938 MB of memory in use. ENERGY: 2753000 614.9329 1882.4188 1862.6251 99.3918 -212555.9525 17963.6672 0.0000 0.0000 34706.6325 -155426.2842 300.4580 -190132.9167 -155333.1416 300.0580 -98.2035 -63.0429 563263.5505 2.3495 2.2852 PRESSURE: 2754000 -148.376 -147.251 6.16469 -147.252 -41.2271 -257.294 6.16493 -257.295 104.795 GPRESSURE: 2754000 -89.9271 -188.768 -51.4616 -170.494 -54.8017 -160.773 5.05414 -343.89 151.63 PRESSAVG: 2754000 25.4964 -8.80363 2.74375 -8.80364 -15.456 15.3605 2.74378 15.3605 3.7445 GPRESSAVG: 2754000 25.7242 -8.45146 2.64099 -8.781 -15.7661 15.4041 2.77565 15.3308 3.78193 TIMING: 2754000 CPU: 7192.7, 0.00255917/step Wall: 7192.7, 0.00255917/step, 5.15103 hours remaining, 206.585938 MB of memory in use. ENERGY: 2754000 628.4807 1833.1298 1845.4919 104.0950 -212451.5239 17998.3904 0.0000 0.0000 34651.7951 -155390.1410 299.9833 -190041.9361 -155299.1567 299.6756 -28.2694 2.3002 562694.4879 4.5950 4.5800 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2755000 WRITING COORDINATES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2755000 99.1956 25.7507 -83.1984 25.7522 77.7374 -17.9597 -83.1983 -17.9594 -172.103 GPRESSURE: 2755000 155.267 72.4996 -61.1004 -36.9205 111.54 -25.78 -68.0414 16.8032 -157.876 PRESSAVG: 2755000 34.6171 9.55646 2.78243 9.55647 -26.565 1.44591 2.78244 1.44591 7.34707 GPRESSAVG: 2755000 34.3996 9.50527 2.84187 9.12265 -26.3456 1.97169 2.72241 1.26227 7.37978 TIMING: 2755000 CPU: 7195.32, 0.00261462/step Wall: 7195.32, 0.00261462/step, 5.26193 hours remaining, 206.585938 MB of memory in use. ENERGY: 2755000 621.7667 1892.2637 1832.8540 111.8723 -212653.7235 18111.7116 0.0000 0.0000 34969.6506 -155113.6045 302.7350 -190083.2551 -155021.4880 300.7508 1.6102 36.3106 562557.9787 5.1330 5.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2755000 WRITING VELOCITIES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2756000 209.139 117.945 51.3089 117.945 35.6888 231.498 51.3091 231.498 256.747 GPRESSURE: 2756000 194.843 128.841 97.9077 75.0684 62.1164 185.142 -29.2514 133.011 335.097 PRESSAVG: 2756000 44.3684 -32.5794 -25.7444 -32.5793 -12.0107 1.95059 -25.7444 1.95058 -29.1839 GPRESSAVG: 2756000 44.5832 -32.7234 -25.9146 -32.5288 -11.8493 1.43774 -25.6653 2.03892 -29.5401 TIMING: 2756000 CPU: 7197.89, 0.00256767/step Wall: 7197.89, 0.00256767/step, 5.16672 hours remaining, 206.585938 MB of memory in use. ENERGY: 2756000 650.4154 1916.0279 1873.9139 99.1061 -213139.1511 18481.6211 0.0000 0.0000 34862.6871 -155255.3795 301.8090 -190118.0666 -155162.4469 300.4779 167.1915 197.3520 562023.6939 1.0579 1.0646 LDB: ============= START OF LOAD BALANCING ============== 7201.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7201.9 LDB: =============== DONE WITH MIGRATION ================ 7201.91 LDB: ============= START OF LOAD BALANCING ============== 7202.16 LDB: Largest compute 5785 load 0.024552 is 20.5% of average load 0.119626 LDB: Average compute 0.001345 is 1.1% of average load 0.119626 LDB: TIME 7202.17 LOAD: AVG 0.119626 MAX 0.162175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.074 MB LDB: TIME 7202.17 LOAD: AVG 0.119626 MAX 0.162175 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.137 MB LDB: TIME 7202.17 LOAD: AVG 0.119626 MAX 0.162175 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7202.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7202.17 PRESSURE: 2757000 251.966 -137.348 5.38572 -137.348 -72.3505 29.3721 5.3865 29.373 -40.9785 GPRESSURE: 2757000 256.083 -136.708 5.28935 -208.049 -47.871 26.2778 -53.1767 4.8468 37.4853 PRESSAVG: 2757000 20.6047 -35.8573 18.9135 -35.8572 -27.3128 -20.0291 18.9135 -20.0291 26.6218 GPRESSAVG: 2757000 20.218 -35.6953 18.7252 -35.8705 -27.3311 -19.9011 18.7669 -19.7345 26.8348 TIMING: 2757000 CPU: 7200.46, 0.00257641/step Wall: 7200.46, 0.00257641/step, 5.1836 hours remaining, 204.695312 MB of memory in use. ENERGY: 2757000 605.0043 1885.0695 1854.9319 109.5305 -212832.7708 18414.7176 0.0000 0.0000 34564.2330 -155399.2840 299.2252 -189963.5170 -155304.3620 300.2435 46.2125 81.8991 563729.3767 6.6379 6.5739 PRESSURE: 2758000 -188.484 65.7331 142.429 65.7337 -257.346 -163.559 142.43 -163.559 -179.95 GPRESSURE: 2758000 -212.599 57.8626 114.44 93.7158 -205.014 -188.721 125.448 -158.455 -103.705 PRESSAVG: 2758000 16.4568 -30.5057 17.2876 -30.5058 -19.5139 -7.43208 17.2876 -7.43211 4.77805 GPRESSAVG: 2758000 16.5647 -30.5387 17.525 -30.1812 -19.6123 -7.29367 17.2571 -7.4066 4.69538 TIMING: 2758000 CPU: 7203.02, 0.00255732/step Wall: 7203.02, 0.00255732/step, 5.14448 hours remaining, 204.898438 MB of memory in use. ENERGY: 2758000 628.1561 1892.7958 1853.6046 113.3432 -212528.0450 17762.1167 0.0000 0.0000 34767.2137 -155510.8149 300.9824 -190278.0286 -155409.2790 300.7384 -208.5935 -173.7725 562433.9482 0.5737 0.5492 PRESSURE: 2759000 405.871 66.6824 169.564 66.6834 -33.8968 -34.9044 169.565 -34.9041 -195.3 GPRESSURE: 2759000 376.593 110.16 204.758 -9.1681 -36.1558 -22.5169 91.8353 43.4722 -79.3441 PRESSAVG: 2759000 -5.58922 23.3228 43.6907 23.3228 1.62177 23.5507 43.6907 23.5507 -15.6201 GPRESSAVG: 2759000 -5.55442 23.3662 43.4768 23.1202 1.66389 23.6699 43.5973 22.7191 -15.8413 TIMING: 2759000 CPU: 7205.58, 0.00256081/step Wall: 7205.58, 0.00256081/step, 5.15079 hours remaining, 204.898438 MB of memory in use. ENERGY: 2759000 640.7833 1915.6362 1836.2523 107.8178 -213546.7770 18444.5854 0.0000 0.0000 34751.9953 -155849.7067 300.8507 -190601.7020 -155748.4754 299.1715 58.8913 87.0309 561690.7120 -6.5292 -6.5773 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2760000 WRITING COORDINATES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2760000 -185.791 -154.335 -106.414 -154.335 -287.425 -74.4988 -106.413 -74.4978 -108.339 GPRESSURE: 2760000 -161.018 -151.348 -171.619 -52.4491 -229.581 -149.98 -21.4002 -30.4761 -105.64 PRESSAVG: 2760000 21.3083 -16.7305 34.9059 -16.7305 4.4295 36.2035 34.9059 36.2035 -18.4484 GPRESSAVG: 2760000 21.4467 -16.1539 35.099 -16.9623 4.33402 35.8903 34.6661 36.9236 -18.2883 TIMING: 2760000 CPU: 7208.15, 0.00257194/step Wall: 7208.15, 0.00257194/step, 5.17246 hours remaining, 204.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760000 641.3269 1861.1006 1854.4314 119.9374 -212374.7660 17895.2742 0.0000 0.0000 34405.4332 -155597.2622 297.8505 -190002.6954 -155494.1336 299.4978 -193.8517 -165.4131 563411.0617 2.4298 2.4975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2760000 WRITING VELOCITIES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7212.18 LDB: ============== END OF LOAD BALANCING =============== 7212.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7212.18 LDB: ============= START OF LOAD BALANCING ============== 7212.43 LDB: Largest compute 5785 load 0.026057 is 21.8% of average load 0.119645 LDB: Average compute 0.001352 is 1.1% of average load 0.119645 LDB: TIME 7212.44 LOAD: AVG 0.119645 MAX 0.161672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.18 MB LDB: TIME 7212.44 LOAD: AVG 0.119645 MAX 0.161672 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.18 MB LDB: TIME 7212.44 LOAD: AVG 0.119645 MAX 0.161672 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7212.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7212.44 PRESSURE: 2761000 -154.201 0.190102 14.7149 0.190967 -295.301 -148.97 14.7148 -148.971 240.457 GPRESSURE: 2761000 -88.9093 -7.86593 -1.37218 0.655194 -274.396 -136.606 19.2347 -89.5944 246.877 PRESSAVG: 2761000 6.56603 9.26764 -11.8147 9.26768 -10.6293 -32.1585 -11.8146 -32.1585 -1.51194 GPRESSAVG: 2761000 6.37725 8.77188 -11.7693 9.42012 -10.4549 -32.031 -11.5894 -32.4731 -1.58792 TIMING: 2761000 CPU: 7210.73, 0.00258227/step Wall: 7210.73, 0.00258227/step, 5.19251 hours remaining, 207.980469 MB of memory in use. ENERGY: 2761000 675.4177 1989.0757 1853.2241 104.0843 -212355.1274 17938.1844 0.0000 0.0000 34509.3526 -155285.7886 298.7501 -189795.1413 -155192.2698 299.7934 -69.6820 -38.8095 561816.6037 -1.8584 -1.8885 PRESSURE: 2762000 90.2659 -77.1228 -77.7594 -77.1225 74.2495 90.9912 -77.7596 90.9891 -31.687 GPRESSURE: 2762000 89.056 -157.294 4.10825 -45.191 112.364 44.4532 -72.1679 101.492 17.3895 PRESSAVG: 2762000 4.74014 -10.0444 2.52951 -10.0444 -2.4377 -23.5448 2.52949 -23.5448 -10.9122 GPRESSAVG: 2762000 4.57517 -9.80651 2.44318 -10.474 -2.28015 -23.6409 2.52777 -23.4306 -10.8691 TIMING: 2762000 CPU: 7213.3, 0.00256354/step Wall: 7213.3, 0.00256354/step, 5.15414 hours remaining, 208.050781 MB of memory in use. ENERGY: 2762000 645.0056 1910.7762 1831.7364 109.9905 -213304.8739 18428.1956 0.0000 0.0000 34655.6066 -155723.5629 300.0162 -190379.1696 -155629.7494 299.0529 44.2762 72.9364 562682.9904 -2.8699 -2.8580 PRESSURE: 2763000 -14.6475 29.7444 29.5854 29.745 176.511 68.5665 29.5855 68.5678 113.678 GPRESSURE: 2763000 10.8818 -12.1637 -3.34873 17.5574 213.74 77.9678 84.7949 75.2764 136.135 PRESSAVG: 2763000 22.7264 -3.82009 2.10211 -3.82006 12.7798 -28.5949 2.1021 -28.595 -44.7608 GPRESSAVG: 2763000 22.907 -3.87773 2.21211 -3.49906 12.8976 -28.383 2.33103 -28.5639 -45.1805 TIMING: 2763000 CPU: 7215.85, 0.00255603/step Wall: 7215.85, 0.00255603/step, 5.13833 hours remaining, 208.121094 MB of memory in use. ENERGY: 2763000 631.0173 1889.0681 1864.0960 109.8505 -213389.4199 18381.8570 0.0000 0.0000 34673.5857 -155839.9452 300.1719 -190513.5309 -155736.3172 299.3364 91.8472 120.2522 561713.1779 -3.0848 -3.1253 PRESSURE: 2764000 147.69 52.7496 139.526 52.7507 137.366 -156.403 139.526 -156.402 106.04 GPRESSURE: 2764000 165.986 107.419 139.522 21.1004 204.385 -18.5837 40.6195 -138.985 119.415 PRESSAVG: 2764000 12.4949 -13.4878 -1.17535 -13.4878 -31.8594 -1.5866 -1.1753 -1.58664 2.2673 GPRESSAVG: 2764000 12.1232 -13.2521 -1.32739 -13.5158 -31.8552 -1.71218 -1.15668 -1.61699 2.65344 TIMING: 2764000 CPU: 7218.42, 0.00256172/step Wall: 7218.42, 0.00256172/step, 5.14905 hours remaining, 208.324219 MB of memory in use. ENERGY: 2764000 652.6770 1949.8109 1868.3884 107.8133 -213119.9985 18376.5908 0.0000 0.0000 34464.6048 -155700.1132 298.3627 -190164.7180 -155595.3970 299.5212 130.3653 163.2618 561337.9372 -5.6991 -5.6929 LDB: ============= START OF LOAD BALANCING ============== 7222.44 LDB: ============== END OF LOAD BALANCING =============== 7222.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7222.44 LDB: ============= START OF LOAD BALANCING ============== 7222.69 LDB: Largest compute 5785 load 0.026959 is 22.5% of average load 0.119564 LDB: Average compute 0.001360 is 1.1% of average load 0.119564 LDB: TIME 7222.7 LOAD: AVG 0.119564 MAX 0.161813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 7222.7 LOAD: AVG 0.119564 MAX 0.161813 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: TIME 7222.7 LOAD: AVG 0.119564 MAX 0.161813 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: ============== END OF LOAD BALANCING =============== 7222.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7222.7 PRESSURE: 2765000 -47.6631 -29.9066 -117.79 -29.9059 152.099 10.1544 -117.79 10.1548 -36.7531 GPRESSURE: 2765000 23.4937 -120.017 -68.9208 -68.0247 206.372 -12.1586 -44.6414 46.3001 -63.94 PRESSAVG: 2765000 15.8763 7.70996 -4.51123 7.70993 -39.3739 -12.1416 -4.51129 -12.1416 18.2027 GPRESSAVG: 2765000 15.8822 7.30062 -4.45551 8.01151 -39.6379 -11.8597 -4.56197 -11.9967 18.3435 TIMING: 2765000 CPU: 7220.99, 0.00257643/step Wall: 7220.99, 0.00257643/step, 5.17791 hours remaining, 205.359375 MB of memory in use. ENERGY: 2765000 613.9217 1920.0799 1844.8670 110.4899 -213335.2282 18362.4978 0.0000 0.0000 34622.4293 -155860.9426 299.7290 -190483.3719 -155762.3543 299.1148 22.5609 55.3087 561810.0946 -1.7650 -1.8041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2765000 WRITING COORDINATES TO RESTART FILE AT STEP 2765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2766000 118.798 -90.7664 -36.5412 -90.7662 8.99221 -109.62 -36.5412 -109.619 -45.9169 GPRESSURE: 2766000 128.606 -148.831 -79.841 -53.7202 54.7184 -60.2295 2.41929 -62.268 -12.997 PRESSAVG: 2766000 -47.3669 -5.39452 -19.1778 -5.39455 33.2005 -11.4111 -19.1778 -11.4111 8.42475 GPRESSAVG: 2766000 -47.3422 -5.69453 -19.4318 -5.20676 33.22 -11.2244 -18.8161 -11.8422 8.37111 TIMING: 2766000 CPU: 7223.57, 0.00257351/step Wall: 7223.57, 0.00257352/step, 5.17134 hours remaining, 205.359375 MB of memory in use. ENERGY: 2766000 633.0868 1902.8897 1860.0039 118.6187 -213462.9238 18456.5051 0.0000 0.0000 34560.7500 -155931.0696 299.1951 -190491.8196 -155844.6427 299.3714 27.2911 56.7759 561339.3359 -1.9139 -1.9170 PRESSURE: 2767000 -61.93 -24.9231 111.465 -24.9232 18.4145 108.465 111.467 108.465 -254.605 GPRESSURE: 2767000 -31.609 -94.5379 135.46 -11.2307 48.6698 97.4578 52.3625 109.027 -195.099 PRESSAVG: 2767000 -13.4955 -10.176 14.1813 -10.1759 4.80914 -7.72727 14.1813 -7.72727 17.2034 GPRESSAVG: 2767000 -13.3782 -10.2463 14.1491 -10.4139 4.82116 -8.12707 13.7704 -7.01523 17.2959 TIMING: 2767000 CPU: 7226.12, 0.00255173/step Wall: 7226.12, 0.00255173/step, 5.12685 hours remaining, 205.359375 MB of memory in use. ENERGY: 2767000 627.2354 1877.3572 1857.7364 121.7497 -212784.7962 17901.1646 0.0000 0.0000 34464.7372 -155934.8155 298.3639 -190399.5528 -155835.4311 298.7433 -99.3736 -59.3459 560635.2632 2.8390 2.9130 PRESSURE: 2768000 -175.709 -83.7736 75.0407 -83.7731 -68.4855 -129.187 75.0411 -129.186 -7.98619 GPRESSURE: 2768000 -138.69 -133.927 101.247 -54.8554 -31.5429 -201.199 63.0836 -76.6363 10.7117 PRESSAVG: 2768000 16.4383 13.7469 -23.4243 13.7469 -13.46 -1.08802 -23.4243 -1.08804 -7.2813 GPRESSAVG: 2768000 16.3332 14.1466 -23.6782 13.4548 -13.1496 -1.29967 -23.2858 -1.09876 -7.506 TIMING: 2768000 CPU: 7228.67, 0.00255321/step Wall: 7228.67, 0.00255321/step, 5.12912 hours remaining, 205.359375 MB of memory in use. ENERGY: 2768000 649.5453 1901.2928 1863.1429 101.5142 -213286.4478 18087.2903 0.0000 0.0000 34661.0100 -156022.6523 300.0630 -190683.6623 -155933.6405 298.5786 -84.0603 -53.1738 561164.4450 -1.4343 -1.4408 LDB: ============= START OF LOAD BALANCING ============== 7232.69 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7232.69 LDB: =============== DONE WITH MIGRATION ================ 7232.69 LDB: ============= START OF LOAD BALANCING ============== 7232.95 LDB: Largest compute 5785 load 0.025347 is 21.2% of average load 0.119676 LDB: Average compute 0.001352 is 1.1% of average load 0.119676 LDB: TIME 7232.95 LOAD: AVG 0.119676 MAX 0.160517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.227 MB LDB: TIME 7232.95 LOAD: AVG 0.119676 MAX 0.160517 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: TIME 7232.95 LOAD: AVG 0.119676 MAX 0.160517 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7232.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7232.96 PRESSURE: 2769000 -78.8593 28.9394 -160.64 28.9406 -66.4333 76.2474 -160.64 76.2464 92.4836 GPRESSURE: 2769000 -53.3611 -75.8412 -200.557 9.65616 -24.3047 111.695 -104.911 85.3397 122.219 PRESSAVG: 2769000 1.96441 -9.19628 -13.6911 -9.19621 4.31052 -15.9494 -13.6911 -15.9494 -4.32627 GPRESSAVG: 2769000 2.19411 -9.02459 -13.5929 -9.33319 3.96547 -15.803 -13.5484 -16.3767 -4.2579 TIMING: 2769000 CPU: 7231.24, 0.00257278/step Wall: 7231.24, 0.00257278/step, 5.16772 hours remaining, 204.320312 MB of memory in use. ENERGY: 2769000 612.9257 1921.3172 1857.7478 101.6473 -213594.8198 18318.3930 0.0000 0.0000 34581.8431 -156200.9456 299.3777 -190782.7887 -156099.2756 298.6510 -17.6030 14.8509 562077.9680 0.6496 0.6339 PRESSURE: 2770000 -41.4775 -17.9399 91.5716 -17.9394 1.68062 38.1504 91.5717 38.1508 -215.062 GPRESSURE: 2770000 -11.7888 42.3323 109.377 -79.8003 42.4716 60.1003 22.8609 -15.2603 -178.388 PRESSAVG: 2770000 -10.6154 33.899 -23.9519 33.8991 6.12755 -24.1621 -23.9519 -24.1621 2.3521 GPRESSAVG: 2770000 -10.597 33.9544 -24.1408 34.1338 6.26386 -24.3894 -23.8633 -23.7919 2.36957 TIMING: 2770000 CPU: 7233.8, 0.00255774/step Wall: 7233.8, 0.00255774/step, 5.13679 hours remaining, 204.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770000 671.6189 1835.9102 1871.8766 99.1946 -213026.1670 18113.9720 0.0000 0.0000 34356.3602 -156077.2345 297.4257 -190433.5947 -155984.1590 298.2336 -84.9530 -49.2350 561870.2996 -0.7119 -0.6545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2770000 WRITING VELOCITIES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2770000 WRITING COORDINATES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2771000 -218.067 -235.909 -44.6701 -235.909 13.2525 -99.1568 -44.6703 -99.1573 -360.088 GPRESSURE: 2771000 -136.014 -284.161 -32.3331 -142.563 -3.86971 -82.1859 -95.091 -89.8245 -333.902 PRESSAVG: 2771000 -1.97613 -7.60183 -21.327 -7.60184 -0.962385 29.6767 -21.3271 29.6767 11.4279 GPRESSAVG: 2771000 -1.89146 -7.70656 -21.0357 -7.65784 -1.08611 30.2788 -21.5718 29.408 11.2331 TIMING: 2771000 CPU: 7238.79, 0.00498601/step Wall: 7238.79, 0.00498601/step, 10.0122 hours remaining, 204.386719 MB of memory in use. ENERGY: 2771000 626.2842 1829.9870 1871.0854 106.2158 -212755.5012 17919.7238 0.0000 0.0000 34228.6065 -156173.5986 296.3197 -190402.2051 -156073.1548 297.5117 -188.3009 -157.9286 563844.5604 2.8298 2.7518 PRESSURE: 2772000 -279.92 191.527 -69.328 191.527 -80.0281 -103.033 -69.3285 -103.035 -53.8278 GPRESSURE: 2772000 -180.041 231.36 -83.855 166.056 -70.5146 -104.225 -78.8772 -59.7682 -47.3353 PRESSAVG: 2772000 -6.85844 1.99772 -12.0256 1.99772 4.70919 1.05795 -12.0256 1.05794 6.86508 GPRESSAVG: 2772000 -6.70579 1.67035 -12.3898 2.2543 4.81769 0.821789 -11.5252 0.666061 6.53322 TIMING: 2772000 CPU: 7241.34, 0.00254991/step Wall: 7241.34, 0.00254991/step, 5.11965 hours remaining, 204.386719 MB of memory in use. ENERGY: 2772000 635.1563 1894.4229 1847.1916 110.0937 -212794.4678 17921.0731 0.0000 0.0000 34150.3613 -156236.1689 295.6423 -190386.5302 -156143.2783 297.6568 -137.9254 -99.2970 562861.3402 1.5719 1.5484 LDB: ============= START OF LOAD BALANCING ============== 7245.35 LDB: ============== END OF LOAD BALANCING =============== 7245.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7245.35 LDB: ============= START OF LOAD BALANCING ============== 7245.61 LDB: Largest compute 5785 load 0.026370 is 22.1% of average load 0.119591 LDB: Average compute 0.001350 is 1.1% of average load 0.119591 LDB: TIME 7245.61 LOAD: AVG 0.119591 MAX 0.164308 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.93 MB LDB: TIME 7245.61 LOAD: AVG 0.119591 MAX 0.164308 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.969 MB LDB: TIME 7245.61 LOAD: AVG 0.119591 MAX 0.164308 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7245.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7245.62 PRESSURE: 2773000 -6.2428 -9.41629 -101.573 -9.41643 73.1705 -98.7692 -101.572 -98.7676 100.232 GPRESSURE: 2773000 29.9862 -18.6729 -105.148 10.2609 92.0817 -63.6186 -95.9824 -96.7622 127.745 PRESSAVG: 2773000 -23.7717 -1.45755 24.6039 -1.45759 -6.78151 -7.18336 24.6039 -7.1834 32.2558 GPRESSAVG: 2773000 -24.058 -1.52596 25.1069 -1.61833 -6.91795 -7.56212 23.9417 -7.08418 32.531 TIMING: 2773000 CPU: 7243.9, 0.00256687/step Wall: 7243.9, 0.00256687/step, 5.15299 hours remaining, 207.324219 MB of memory in use. ENERGY: 2773000 625.4048 1849.8323 1824.0714 107.6718 -213102.4739 18217.9286 0.0000 0.0000 34409.4865 -156068.0786 297.8856 -190477.5651 -155971.9839 298.2313 55.7198 83.2711 562610.6823 0.5675 0.5183 PRESSURE: 2774000 15.37 -42.0239 -81.6762 -42.024 101.732 69.3659 -81.6761 69.3671 -19.477 GPRESSURE: 2774000 121.613 -58.0263 -75.068 27.8698 123.605 3.73022 -63.5669 197.384 -45.1645 PRESSAVG: 2774000 37.3008 -16.3948 -1.03886 -16.3948 -27.4886 23.3469 -1.03885 23.3469 11.69 GPRESSAVG: 2774000 36.9848 -15.8367 -1.05883 -16.5163 -27.2774 23.0727 -0.781381 23.6271 11.7351 TIMING: 2774000 CPU: 7246.46, 0.0025518/step Wall: 7246.46, 0.0025518/step, 5.12204 hours remaining, 207.597656 MB of memory in use. ENERGY: 2774000 636.9761 1812.3310 1850.8448 104.5628 -213338.5032 18295.5637 0.0000 0.0000 34489.3231 -156148.9016 298.5767 -190638.2247 -156051.5270 298.9676 32.5417 66.6844 561430.9475 7.1674 7.1475 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2775000 WRITING COORDINATES TO RESTART FILE AT STEP 2775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2775000 186.941 -77.6997 4.55671 -77.701 105.17 44.4985 4.55694 44.4976 101.704 GPRESSURE: 2775000 227.693 -67.5687 34.0626 -51.7016 180.032 14.2849 41.6223 -9.69258 85.9024 PRESSAVG: 2775000 -21.4577 1.89104 12.9608 1.89105 24.6146 20.2762 12.9608 20.2762 -8.08739 GPRESSAVG: 2775000 -21.2185 1.78054 13.0015 2.0274 24.3496 20.6501 12.8413 20.0063 -8.16268 TIMING: 2775000 CPU: 7249.03, 0.0025703/step Wall: 7249.03, 0.0025703/step, 5.15845 hours remaining, 207.597656 MB of memory in use. ENERGY: 2775000 622.5412 1878.8467 1852.8995 109.6772 -213011.4790 18327.4318 0.0000 0.0000 34520.8627 -155699.2198 298.8498 -190220.0825 -155605.8115 298.2468 131.2716 164.5427 562638.6743 -1.6435 -1.6772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2775000 PRESSURE: 2776000 -218.274 67.169 136.248 67.1688 45.5798 46.5937 136.249 46.594 -271.945 GPRESSURE: 2776000 -158.518 46.7405 210.511 29.2855 28.4443 24.2416 95.7995 75.1656 -209.465 PRESSAVG: 2776000 -0.713693 6.01033 7.49223 6.0103 14.9795 -18.7952 7.49225 -18.7952 -9.04789 GPRESSAVG: 2776000 -0.82457 6.28529 7.23675 5.84138 15.1075 -18.9537 7.6886 -18.9172 -9.20313 TIMING: 2776000 CPU: 7251.58, 0.00255877/step Wall: 7251.58, 0.00255877/step, 5.1346 hours remaining, 207.597656 MB of memory in use. ENERGY: 2776000 678.1774 1844.6787 1842.2723 112.1053 -212699.2619 18018.6990 0.0000 0.0000 34555.2535 -155648.0756 299.1475 -190203.3291 -155556.6489 299.2862 -148.2130 -113.1794 562808.0511 1.7393 1.6933 LDB: ============= START OF LOAD BALANCING ============== 7255.6 LDB: ============== END OF LOAD BALANCING =============== 7255.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7255.6 LDB: ============= START OF LOAD BALANCING ============== 7255.86 LDB: Largest compute 5785 load 0.026335 is 22.0% of average load 0.119619 LDB: Average compute 0.001349 is 1.1% of average load 0.119619 LDB: TIME 7255.86 LOAD: AVG 0.119619 MAX 0.164319 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.508 MB LDB: TIME 7255.86 LOAD: AVG 0.119619 MAX 0.164319 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.711 MB LDB: TIME 7255.86 LOAD: AVG 0.119619 MAX 0.164319 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7255.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7255.87 PRESSURE: 2777000 -123.668 -251.097 -40.6191 -251.097 78.9507 59.8251 -40.6194 59.8256 -70.4028 GPRESSURE: 2777000 -96.8032 -270.234 -28.535 -281.955 140.384 47.783 -30.3349 -25.189 -68.6702 PRESSAVG: 2777000 35.2257 -7.76862 16.5311 -7.76857 -21.4844 7.30425 16.5311 7.30422 -1.45644 GPRESSAVG: 2777000 35.1951 -8.03435 16.824 -7.34567 -21.3531 7.34595 16.2665 6.7053 -1.63632 TIMING: 2777000 CPU: 7254.15, 0.00256595/step Wall: 7254.15, 0.00256595/step, 5.1483 hours remaining, 207.996094 MB of memory in use. ENERGY: 2777000 632.9287 1916.1664 1856.5265 105.0771 -212820.7824 18126.3896 0.0000 0.0000 34673.2545 -155510.4397 300.1690 -190183.6942 -155412.0529 299.3278 -38.3734 -8.3633 563202.7510 4.0950 4.0685 PRESSURE: 2778000 -346.919 68.2314 -15.8329 68.2312 -88.4305 -51.1047 -15.8323 -51.1034 5.03829 GPRESSURE: 2778000 -318.427 41.626 154.374 77.6896 -74.1572 -37.0408 -63.725 -54.1999 54.1057 PRESSAVG: 2778000 -24.5957 -4.65914 9.35488 -4.65909 10.2275 -19.1821 9.35488 -19.1821 24.013 GPRESSAVG: 2778000 -24.6184 -4.4006 9.36982 -5.03002 10.3302 -19.2482 9.43106 -18.966 24.0102 TIMING: 2778000 CPU: 7256.7, 0.00255412/step Wall: 7256.7, 0.00255412/step, 5.12385 hours remaining, 208.375000 MB of memory in use. ENERGY: 2778000 687.2537 1909.5696 1861.2266 98.4322 -212609.1716 17871.5496 0.0000 0.0000 34781.7487 -155399.3912 301.1083 -190181.1399 -155300.3255 300.0473 -143.4372 -112.8261 561574.5179 3.2149 3.2406 PRESSURE: 2779000 -238.752 -99.7632 -26.8538 -99.7625 -141.863 61.213 -26.8543 61.2115 25.1159 GPRESSURE: 2779000 -214.768 -76.0126 -42.7381 -111.355 -98.7733 13.3872 32.3782 108.704 56.6293 PRESSAVG: 2779000 5.73523 6.08884 -9.94696 6.08884 47.8245 6.90174 -9.947 6.90172 -50.1788 GPRESSAVG: 2779000 6.08056 5.91607 -9.65866 6.34637 47.6075 6.96054 -10.1171 6.28793 -50.2274 TIMING: 2779000 CPU: 7259.26, 0.00256044/step Wall: 7259.26, 0.00256044/step, 5.13581 hours remaining, 208.375000 MB of memory in use. ENERGY: 2779000 623.5027 1900.1450 1827.9435 106.5012 -212398.3206 17909.2958 0.0000 0.0000 34508.4296 -155522.5028 298.7421 -190030.9324 -155434.7724 299.7787 -118.4995 -85.6374 562881.6082 1.1270 1.1535 PRESSURE: 2780000 120.175 45.9478 6.33004 45.9482 -129.841 -30.202 6.33049 -30.202 34.9153 GPRESSURE: 2780000 120.053 7.50352 18.7541 64.3933 -79.1445 23.7534 16.9671 -102.583 68.1878 PRESSAVG: 2780000 -7.97769 -10.7868 -15.1168 -10.7868 1.87296 26.0272 -15.1167 26.0272 0.454915 GPRESSAVG: 2780000 -8.25817 -10.6621 -15.3811 -11.1074 2.36784 26.2173 -14.7443 26.425 0.246171 TIMING: 2780000 CPU: 7261.82, 0.002558/step Wall: 7261.82, 0.002558/step, 5.1302 hours remaining, 208.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780000 665.7766 1951.9869 1835.8452 98.1888 -212825.2274 18124.8425 0.0000 0.0000 34577.5713 -155571.0160 299.3407 -190148.5873 -155476.1031 299.4983 8.4165 36.3654 562484.6143 -1.8833 -1.8814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2780000 WRITING COORDINATES TO RESTART FILE AT STEP 2780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7265.86 LDB: ============== END OF LOAD BALANCING =============== 7265.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7265.86 LDB: ============= START OF LOAD BALANCING ============== 7266.12 LDB: Largest compute 5785 load 0.023571 is 19.7% of average load 0.119746 LDB: Average compute 0.001348 is 1.1% of average load 0.119746 LDB: TIME 7266.12 LOAD: AVG 0.119746 MAX 0.165722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.867 MB LDB: TIME 7266.12 LOAD: AVG 0.119746 MAX 0.165722 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.984 MB LDB: TIME 7266.12 LOAD: AVG 0.119746 MAX 0.165722 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.984 MB LDB: ============== END OF LOAD BALANCING =============== 7266.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7266.13 PRESSURE: 2781000 -368.601 83.8921 -2.07527 83.8925 -143.82 81.0742 -2.07599 81.0743 -9.54314 GPRESSURE: 2781000 -344.883 141.48 12.1437 -6.60736 -102.676 -3.04992 -83.282 80.2759 11.0297 PRESSAVG: 2781000 17.264 14.374 -17.9253 14.3741 -40.6139 -12.5688 -17.9253 -12.5689 19.9287 GPRESSAVG: 2781000 17.164 14.4417 -18.0553 14.3966 -40.6777 -12.5951 -18.0794 -12.5203 20.2798 TIMING: 2781000 CPU: 7264.41, 0.00258984/step Wall: 7264.41, 0.00258984/step, 5.19335 hours remaining, 204.867188 MB of memory in use. ENERGY: 2781000 633.1633 1856.5099 1843.4285 105.1567 -211939.9986 17708.0552 0.0000 0.0000 34457.4633 -155336.2216 298.3009 -189793.6849 -155242.3207 300.1387 -173.9881 -145.5096 564266.8560 -1.1404 -1.0779 PRESSURE: 2782000 109.014 -220.535 33.9405 -220.535 -8.20798 -41.9299 33.9411 -41.9306 310.568 GPRESSURE: 2782000 184.926 -199.804 114.279 -143.696 -75.6022 36.3221 64.5012 -57.202 394.892 PRESSAVG: 2782000 15.9916 -28.7476 0.836716 -28.7476 -26.825 -25.0072 0.836768 -25.0072 -5.985 GPRESSAVG: 2782000 16.3906 -29.0582 1.13668 -28.6836 -27.0063 -24.7168 0.560451 -25.0793 -6.20544 TIMING: 2782000 CPU: 7266.98, 0.00256573/step Wall: 7266.98, 0.00256573/step, 5.1443 hours remaining, 205.140625 MB of memory in use. ENERGY: 2782000 632.9092 1937.8449 1830.4945 106.7945 -213544.2411 18521.3334 0.0000 0.0000 34813.9098 -155700.9547 301.3867 -190514.8645 -155596.2973 299.5888 137.1248 168.0716 562876.6916 -5.6061 -5.6071 PRESSURE: 2783000 144.706 -44.5126 -64.1995 -44.5129 189.907 56.2828 -64.2 56.2814 259.939 GPRESSURE: 2783000 211.789 9.17264 -32.8663 -43.3735 227.101 102.127 -82.1183 48.6864 251.073 PRESSAVG: 2783000 -5.31139 -14.2438 -6.27757 -14.2439 -10.1548 20.045 -6.2776 20.045 10.8302 GPRESSAVG: 2783000 -5.55982 -14.1787 -6.57815 -14.2179 -10.1186 19.9455 -6.37778 20.4692 10.9467 TIMING: 2783000 CPU: 7269.55, 0.00257499/step Wall: 7269.55, 0.00257499/step, 5.16215 hours remaining, 205.140625 MB of memory in use. ENERGY: 2783000 616.8145 1874.6116 1833.5729 110.0627 -212806.1206 18318.3760 0.0000 0.0000 34902.6022 -155150.0807 302.1545 -190052.6829 -155052.8452 299.5973 198.1843 229.9877 562692.1053 -1.5453 -1.5772 PRESSURE: 2784000 -175.894 122.624 -13.4132 122.625 -204.449 -114.05 -13.4137 -114.049 1.05295 GPRESSURE: 2784000 -91.9047 119.352 29.8714 109.856 -243.24 -18.6343 -126.25 -96.7998 45.5894 PRESSAVG: 2784000 15.4064 24.8007 -37.6677 24.8007 -10.3737 -33.524 -37.6677 -33.5241 6.81022 GPRESSAVG: 2784000 15.6517 24.6857 -37.799 25.2218 -10.6401 -33.4283 -37.1677 -33.7584 6.82906 TIMING: 2784000 CPU: 7272.12, 0.00256511/step Wall: 7272.12, 0.00256511/step, 5.14161 hours remaining, 205.140625 MB of memory in use. ENERGY: 2784000 634.3273 1922.3655 1826.2837 102.8196 -212319.7810 17949.8321 0.0000 0.0000 34640.0961 -155244.0566 299.8820 -189884.1527 -155148.3047 300.4907 -126.4299 -96.5185 561525.6242 3.9476 3.9469 LDB: ============= START OF LOAD BALANCING ============== 7276.14 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7276.14 LDB: =============== DONE WITH MIGRATION ================ 7276.14 LDB: ============= START OF LOAD BALANCING ============== 7276.4 LDB: Largest compute 5785 load 0.025369 is 21.2% of average load 0.119694 LDB: Average compute 0.001352 is 1.1% of average load 0.119694 LDB: TIME 7276.4 LOAD: AVG 0.119694 MAX 0.162173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.426 MB LDB: TIME 7276.4 LOAD: AVG 0.119694 MAX 0.162173 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.426 MB LDB: TIME 7276.4 LOAD: AVG 0.119694 MAX 0.162173 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.426 MB LDB: ============== END OF LOAD BALANCING =============== 7276.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7276.41 PRESSURE: 2785000 -261.949 24.1213 -30.8808 24.1207 105.436 46.4693 -30.8802 46.4713 -72.7583 GPRESSURE: 2785000 -265.695 116.421 -42.427 20.6189 142.441 46.4353 -29.9307 18.1219 -2.34693 PRESSAVG: 2785000 -30.7619 -1.29212 -23.8552 -1.29212 6.92417 -8.5876 -23.8552 -8.58762 14.5609 GPRESSAVG: 2785000 -30.9801 -0.909358 -23.9274 -1.38574 6.90882 -8.64184 -24.076 -8.50452 14.967 TIMING: 2785000 CPU: 7274.7, 0.0025787/step Wall: 7274.7, 0.0025787/step, 5.16814 hours remaining, 206.460938 MB of memory in use. ENERGY: 2785000 605.3347 1846.1301 1859.9855 104.3775 -212458.7400 17862.9851 0.0000 0.0000 34512.7843 -155667.1426 298.7798 -190179.9270 -155567.9238 300.0648 -76.4237 -41.8671 560706.8825 -3.0923 -3.0348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2785000 WRITING COORDINATES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2786000 -181.63 144.904 -16.9537 144.903 -72.7212 72.591 -16.9534 72.5893 5.34833 GPRESSURE: 2786000 -216.533 67.2949 -4.06088 167.5 -20.2311 11.0621 -27.444 88.8096 76.7957 PRESSAVG: 2786000 17.9473 9.183 -15.7439 9.18296 -6.86798 16.1483 -15.7439 16.1483 -16.1078 GPRESSAVG: 2786000 17.8881 9.47539 -15.0807 8.96819 -7.02192 16.0072 -15.5025 16.3865 -16.3858 TIMING: 2786000 CPU: 7277.33, 0.00263515/step Wall: 7277.33, 0.00263515/step, 5.28054 hours remaining, 206.531250 MB of memory in use. ENERGY: 2786000 606.9273 1847.1065 1866.8193 102.2048 -212675.0330 17874.1675 0.0000 0.0000 34657.7616 -155720.0461 300.0349 -190377.8077 -155632.9939 299.2609 -83.0008 -53.3228 561451.8080 -1.6761 -1.8399 PRESSURE: 2787000 -10.1352 55.5512 -67.1312 55.5511 -137.014 -13.4113 -67.1309 -13.4104 80.7397 GPRESSURE: 2787000 -31.9941 49.986 -82.014 78.706 -83.8723 47.1858 25.2788 -32.0832 153.851 PRESSAVG: 2787000 1.5576 38.9854 18.9944 38.9854 -8.13505 -10.5697 18.9944 -10.5697 4.0826 GPRESSAVG: 2787000 1.85332 38.8355 18.9294 38.859 -8.19331 -10.3223 18.6798 -10.2207 3.89222 TIMING: 2787000 CPU: 7279.9, 0.00256517/step Wall: 7279.9, 0.00256517/step, 5.1396 hours remaining, 206.531250 MB of memory in use. ENERGY: 2787000 653.3415 1879.0159 1819.1013 115.9949 -212727.1364 17972.4912 0.0000 0.0000 34450.1568 -155837.0348 298.2377 -190287.1916 -155748.3145 298.7649 -22.1365 12.6616 560369.4873 -0.8316 -0.8159 PRESSURE: 2788000 -91.9487 25.7459 21.6854 25.746 -15.6222 158.554 21.6852 158.554 -198.632 GPRESSURE: 2788000 -30.1783 93.4461 139.631 -30.2795 -25.782 185.689 -30.6086 180.083 -156.96 PRESSAVG: 2788000 -7.31437 21.0032 -31.5053 21.0032 22.1582 3.93952 -31.5053 3.93955 -7.24027 GPRESSAVG: 2788000 -7.64992 20.7122 -31.1504 20.739 22.0176 4.14552 -31.6871 3.63232 -6.93917 TIMING: 2788000 CPU: 7282.45, 0.00255339/step Wall: 7282.45, 0.00255339/step, 5.11529 hours remaining, 206.531250 MB of memory in use. ENERGY: 2788000 618.4280 1890.3950 1830.9716 116.8329 -212704.3258 17929.3371 0.0000 0.0000 34698.1404 -155620.2208 300.3845 -190318.3613 -155521.4043 298.7271 -102.0676 -70.9734 563184.0648 2.5345 2.4762 LDB: ============= START OF LOAD BALANCING ============== 7286.47 LDB: ============== END OF LOAD BALANCING =============== 7286.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7286.47 LDB: ============= START OF LOAD BALANCING ============== 7286.73 LDB: Largest compute 5785 load 0.025534 is 21.3% of average load 0.119724 LDB: Average compute 0.001351 is 1.1% of average load 0.119724 LDB: TIME 7286.73 LOAD: AVG 0.119724 MAX 0.162364 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.715 MB LDB: TIME 7286.73 LOAD: AVG 0.119724 MAX 0.162364 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.719 MB LDB: TIME 7286.73 LOAD: AVG 0.119724 MAX 0.162364 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7286.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7286.74 PRESSURE: 2789000 -151.217 23.9685 66.3882 23.9678 -111.163 -9.46128 66.387 -9.4608 188.981 GPRESSURE: 2789000 -109.326 -15.5624 50.7426 -10.5714 -72.5665 -51.3569 -1.47818 35.2029 192.847 PRESSAVG: 2789000 -44.4345 5.42375 -7.63862 5.42376 -5.91012 -12.5197 -7.6386 -12.5197 54.6038 GPRESSAVG: 2789000 -44.3913 5.43552 -8.1473 5.90315 -6.08431 -12.7799 -7.43041 -12.2577 54.6464 TIMING: 2789000 CPU: 7285.02, 0.00256931/step Wall: 7285.02, 0.00256931/step, 5.14646 hours remaining, 205.101562 MB of memory in use. ENERGY: 2789000 623.6986 1882.5877 1856.7857 110.3174 -212806.7662 18157.0372 0.0000 0.0000 34438.9783 -155737.3613 298.1409 -190176.3396 -155640.0987 299.6669 -24.4665 3.6515 563485.3320 1.4197 1.3903 WRITING VELOCITIES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2790000 -193.096 4.26214 -50.8003 4.26107 -142.682 -96.1882 -50.8 -96.1883 51.8716 GPRESSURE: 2790000 -174.847 38.8435 -90.4776 -80.1488 -81.5151 -94.9068 -34.5246 -90.4572 68.6337 PRESSAVG: 2790000 29.2714 -17.0478 -3.81481 -17.0478 -15.4102 -6.35992 -3.81479 -6.35994 -22.3621 GPRESSAVG: 2790000 29.3512 -17.2327 -3.4434 -17.2319 -15.5024 -6.46363 -3.48626 -6.08092 -22.2966 TIMING: 2790000 CPU: 7287.58, 0.00256169/step Wall: 7287.58, 0.00256169/step, 5.13049 hours remaining, 205.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790000 635.0887 1857.7723 1801.8063 99.2694 -212556.7825 17989.2660 0.0000 0.0000 34310.5924 -155862.9874 297.0294 -190173.5798 -155762.6105 299.3437 -94.6353 -62.5760 562713.6688 -2.8337 -2.8160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2790000 WRITING COORDINATES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2791000 143.351 66.7541 0.0905427 66.7534 228.429 -90.5743 0.0903895 -90.5757 -60.4842 GPRESSURE: 2791000 149.544 54.1945 -25.2448 176.166 249.679 -96.1029 8.94127 -174.232 0.635888 PRESSAVG: 2791000 5.33648 -0.762224 -2.07318 -0.762227 -14.7704 -8.75548 -2.07316 -8.75547 17.4466 GPRESSAVG: 2791000 5.33312 -0.478323 -2.40196 -0.858535 -15.1608 -8.19577 -2.00039 -8.67888 17.656 TIMING: 2791000 CPU: 7290.15, 0.00257245/step Wall: 7290.15, 0.00257245/step, 5.15133 hours remaining, 205.226562 MB of memory in use. ENERGY: 2791000 660.9700 1892.0112 1853.9643 100.7865 -213375.3267 18411.2161 0.0000 0.0000 34492.4177 -155963.9607 298.6035 -190456.3785 -155871.8876 298.3137 103.7650 133.2865 561414.6173 2.6709 2.6094 PRESSURE: 2792000 183.573 53.7166 -10.8265 53.7163 129.854 55.0296 -10.8264 55.0292 159.053 GPRESSURE: 2792000 209.164 -8.33524 -65.2883 36.493 193.173 -36.4319 12.3326 75.0599 171.985 PRESSAVG: 2792000 7.11697 1.21414 -4.98959 1.21413 1.26367 7.9107 -4.98959 7.91067 0.810141 GPRESSAVG: 2792000 7.52079 0.941329 -4.64599 1.37191 1.31284 7.30411 -5.31099 7.89659 0.450116 TIMING: 2792000 CPU: 7292.71, 0.00255498/step Wall: 7292.71, 0.00255498/step, 5.11563 hours remaining, 205.226562 MB of memory in use. ENERGY: 2792000 637.7345 1792.4818 1851.2363 122.4406 -213864.3721 18496.5585 0.0000 0.0000 34563.4739 -156400.4465 299.2186 -190963.9204 -156309.6454 297.6664 157.4932 191.4405 560482.5882 3.0636 3.0946 LDB: ============= START OF LOAD BALANCING ============== 7296.73 LDB: ============== END OF LOAD BALANCING =============== 7296.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7296.73 LDB: ============= START OF LOAD BALANCING ============== 7296.99 LDB: Largest compute 5786 load 0.022741 is 19.0% of average load 0.119668 LDB: Average compute 0.001352 is 1.1% of average load 0.119668 LDB: TIME 7296.99 LOAD: AVG 0.119668 MAX 0.163876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 7296.99 LOAD: AVG 0.119668 MAX 0.163876 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: TIME 7296.99 LOAD: AVG 0.119668 MAX 0.163876 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7296.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7297 PRESSURE: 2793000 -1.84666 34.9026 41.8475 34.9034 -157.743 105.836 41.8467 105.834 -36.0616 GPRESSURE: 2793000 0.39603 10.2671 -25.091 103.193 -118.784 126.706 54.4827 56.5904 31.9903 PRESSAVG: 2793000 39.9157 -16.6471 15.4535 -16.6471 -23.2527 19.0052 15.4534 19.0052 -14.3117 GPRESSAVG: 2793000 39.5449 -16.338 15.7536 -16.8909 -22.9693 19.1391 15.1946 18.9237 -14.0272 TIMING: 2793000 CPU: 7295.28, 0.00257511/step Wall: 7295.28, 0.00257511/step, 5.15522 hours remaining, 205.285156 MB of memory in use. ENERGY: 2793000 636.5554 1909.1670 1851.6876 105.0692 -213096.4136 18053.3612 0.0000 0.0000 34328.8946 -156211.6786 297.1879 -190540.5732 -156118.3397 297.5785 -65.2171 -28.7994 561294.8364 0.7837 0.8495 PRESSURE: 2794000 -33.3414 -11.7405 -14.4134 -11.7404 218.739 87.7964 -14.4134 87.7967 145.237 GPRESSURE: 2794000 -17.5431 -22.0158 -12.4242 14.6491 253.787 71.6516 28.9053 74.8832 199.306 PRESSAVG: 2794000 27.9143 -4.45345 19.6629 -4.45344 -3.84551 -19.0266 19.6629 -19.0266 -26.8307 GPRESSAVG: 2794000 27.8262 -4.23143 19.196 -4.23716 -3.77675 -19.4919 20.4135 -18.4798 -26.8383 TIMING: 2794000 CPU: 7297.84, 0.00255784/step Wall: 7297.84, 0.00255784/step, 5.11994 hours remaining, 205.285156 MB of memory in use. ENERGY: 2794000 630.4136 1865.7665 1847.6644 104.1022 -213163.5386 18389.2566 0.0000 0.0000 34239.6627 -156086.6727 296.4154 -190326.3354 -155997.1717 298.6122 110.2117 145.1835 561527.3760 -0.9206 -0.9296 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2795000 WRITING COORDINATES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2795000 -142.303 -66.8422 129.873 -66.8421 154.36 44.8571 129.876 44.8576 -69.17 GPRESSURE: 2795000 -95.5424 -34.6402 157.971 -136.383 155.447 40.5322 128.333 40.7131 -23.0326 PRESSAVG: 2795000 -13.3077 9.22541 -6.93221 9.22544 17.7028 -33.211 -6.93221 -33.211 -9.43486 GPRESSAVG: 2795000 -12.9998 9.66293 -6.11208 8.81708 17.5603 -32.4526 -7.71212 -33.7469 -9.64301 TIMING: 2795000 CPU: 7300.41, 0.002568/step Wall: 7300.41, 0.002568/step, 5.13957 hours remaining, 205.285156 MB of memory in use. ENERGY: 2795000 621.4844 1883.5173 1845.9231 98.9860 -212903.0316 18150.9845 0.0000 0.0000 34252.7320 -156049.4043 296.5285 -190302.1363 -155961.4281 298.0158 -19.0377 12.2908 562392.0737 -1.6799 -1.6942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2795000 WRITING VELOCITIES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2796000 9.47955 14.4405 86.6887 14.4401 4.33354 -24.5292 86.6877 -24.5293 37.7663 GPRESSURE: 2796000 -58.1696 3.84337 64.9593 54.797 83.8526 -22.0354 90.54 25.0416 133.872 PRESSAVG: 2796000 -24.482 5.8483 29.8305 5.84831 17.0815 -3.03882 29.8304 -3.03878 10.8079 GPRESSAVG: 2796000 -24.5564 5.757 29.5841 5.54628 16.928 -3.4405 29.9517 -2.49012 10.6401 TIMING: 2796000 CPU: 7302.98, 0.002568/step Wall: 7302.98, 0.002568/step, 5.13885 hours remaining, 205.285156 MB of memory in use. ENERGY: 2796000 636.4207 1838.6126 1848.3908 110.5588 -213557.0206 18471.1929 0.0000 0.0000 34756.2459 -155895.5989 300.8875 -190651.8448 -155796.6327 298.6667 17.1931 53.1851 562105.1816 1.1358 1.0039 LDB: ============= START OF LOAD BALANCING ============== 7307 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7307 LDB: =============== DONE WITH MIGRATION ================ 7307 LDB: ============= START OF LOAD BALANCING ============== 7307.26 LDB: Largest compute 5785 load 0.023413 is 19.6% of average load 0.119630 LDB: Average compute 0.001353 is 1.1% of average load 0.119630 LDB: TIME 7307.26 LOAD: AVG 0.11963 MAX 0.163646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 7307.26 LOAD: AVG 0.11963 MAX 0.163646 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 7307.26 LOAD: AVG 0.11963 MAX 0.163646 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: ============== END OF LOAD BALANCING =============== 7307.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7307.27 PRESSURE: 2797000 -345.52 44.66 -208.912 44.6587 -44.3768 -158.309 -208.913 -158.309 -113.058 GPRESSURE: 2797000 -348.914 -20.3881 -251.596 52.0363 -29.4535 -171.421 -278.492 -153.766 -29.7326 PRESSAVG: 2797000 -14.3832 6.69561 -10.8511 6.69566 -7.76392 -10.2674 -10.8511 -10.2674 32.4452 GPRESSAVG: 2797000 -14.4141 6.06824 -11.3357 7.17567 -7.61577 -10.3787 -10.5361 -10.8604 32.4144 TIMING: 2797000 CPU: 7305.56, 0.00257914/step Wall: 7305.56, 0.00257914/step, 5.16042 hours remaining, 207.152344 MB of memory in use. ENERGY: 2797000 630.9723 1854.4930 1871.6226 108.8858 -212911.0758 17887.0843 0.0000 0.0000 34657.7960 -155900.2218 300.0352 -190558.0179 -155798.4072 299.1065 -167.6514 -136.0334 560726.2778 3.4327 3.4615 PRESSURE: 2798000 -156.587 -17.6865 -143.241 -17.6869 31.5545 -44.5898 -143.242 -44.5911 -169.583 GPRESSURE: 2798000 -145.835 -61.313 -81.5865 42.9496 70.1634 -36.3009 -155.788 -80.7486 -93.5388 PRESSAVG: 2798000 -2.4127 -45.5619 -0.80595 -45.5619 -14.6603 15.3164 -0.805984 15.3165 13.7218 GPRESSAVG: 2798000 -2.02073 -45.7574 -0.137116 -45.352 -14.9444 15.7995 -0.966499 15.6915 13.7299 TIMING: 2798000 CPU: 7308.12, 0.00256296/step Wall: 7308.12, 0.00256296/step, 5.12735 hours remaining, 207.355469 MB of memory in use. ENERGY: 2798000 636.8827 1893.2285 1839.6817 105.0541 -213066.8157 18112.2319 0.0000 0.0000 34610.7961 -155868.9408 299.6283 -190479.7369 -155773.9458 299.4113 -98.2052 -56.4033 563806.1155 -1.1171 -1.0784 PRESSURE: 2799000 -45.8288 20.4051 86.9986 20.4052 -73.8391 -60.6041 86.9973 -60.6035 311.349 GPRESSURE: 2799000 2.35131 51.1932 132.324 -84.072 -32.7558 3.02012 126.213 -70.2037 316.626 PRESSAVG: 2799000 34.6542 12.7176 -7.01449 12.7176 -19.8717 -22.9471 -7.01452 -22.9471 -18.4366 GPRESSAVG: 2799000 34.3678 12.8651 -7.12069 12.4161 -19.6068 -22.8255 -7.3132 -23.2178 -18.5361 TIMING: 2799000 CPU: 7310.68, 0.00256303/step Wall: 7310.68, 0.00256303/step, 5.12678 hours remaining, 207.355469 MB of memory in use. ENERGY: 2799000 665.8786 1890.2206 1816.8891 93.2919 -213345.3851 18396.6337 0.0000 0.0000 34585.2668 -155897.2043 299.4073 -190482.4711 -155809.4050 298.4868 63.8936 95.4070 561493.2757 -1.2180 -1.2584 PRESSURE: 2800000 -8.7127 -88.2987 110.083 -88.2981 192.637 -131.601 110.083 -131.601 -86.356 GPRESSURE: 2800000 59.6227 -14.9794 102.713 -74.9903 197.021 -85.4188 160.895 -134.682 -55.5521 PRESSAVG: 2800000 -14.5613 21.7419 14.2549 21.7419 42.1685 -4.13696 14.2549 -4.13692 -8.20336 GPRESSAVG: 2800000 -14.5473 21.8399 14.4558 21.7882 42.2048 -4.20677 14.5354 -3.614 -8.29191 TIMING: 2800000 CPU: 7313.24, 0.00256154/step Wall: 7313.24, 0.00256154/step, 5.12307 hours remaining, 207.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800000 658.2945 1839.9514 1812.8635 108.9733 -212774.6156 18223.4452 0.0000 0.0000 34553.0572 -155578.0306 299.1285 -190131.0878 -155486.5728 299.2769 32.5227 67.0305 561811.7197 6.4679 6.4552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2800000 WRITING COORDINATES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7317.36 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7317.36 LDB: =============== DONE WITH MIGRATION ================ 7317.36 LDB: ============= START OF LOAD BALANCING ============== 7317.62 LDB: Largest compute 5785 load 0.022933 is 19.2% of average load 0.119714 LDB: Average compute 0.001349 is 1.1% of average load 0.119714 LDB: TIME 7317.62 LOAD: AVG 0.119714 MAX 0.164887 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.336 MB LDB: TIME 7317.62 LOAD: AVG 0.119714 MAX 0.164887 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.414 MB LDB: TIME 7317.62 LOAD: AVG 0.119714 MAX 0.164887 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7317.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7317.63 PRESSURE: 2801000 -107.37 0.697252 51.3826 0.696409 -58.324 114.337 51.3817 114.338 192.184 GPRESSURE: 2801000 -104.905 15.1138 62.5765 -10.3027 -6.94267 -21.5071 13.4619 67.1416 251.325 PRESSAVG: 2801000 -8.93989 12.9072 13.7184 12.9072 28.0019 39.1452 13.7184 39.1452 -36.0403 GPRESSAVG: 2801000 -9.28188 12.9006 13.7058 12.8677 27.8751 38.9459 13.6014 38.9225 -35.9556 TIMING: 2801000 CPU: 7315.91, 0.00266643/step Wall: 7315.91, 0.00266643/step, 5.33212 hours remaining, 206.664062 MB of memory in use. ENERGY: 2801000 623.6209 1883.3938 1850.3743 108.1509 -212678.8516 17977.0872 0.0000 0.0000 34379.9183 -155856.3062 297.6296 -190236.2245 -155761.5130 299.5378 8.8302 46.4924 561337.8441 -5.6594 -5.7875 PRESSURE: 2802000 157.131 -70.8046 -42.7183 -70.8043 84.9486 90.5362 -42.7176 90.537 343.854 GPRESSURE: 2802000 205.583 -91.6434 -104.713 -33.228 103.341 65.5835 -56.0359 23.3098 386.469 PRESSAVG: 2802000 26.8214 18.1448 -5.56574 18.1448 -23.2789 23.9248 -5.56576 23.9247 -4.98222 GPRESSAVG: 2802000 26.8248 18.009 -5.74046 18.3502 -23.3137 23.9359 -5.75445 24.0124 -5.09491 TIMING: 2802000 CPU: 7318.47, 0.00256114/step Wall: 7318.47, 0.00256114/step, 5.12086 hours remaining, 206.808594 MB of memory in use. ENERGY: 2802000 643.1427 1877.1590 1835.3069 98.4532 -213356.2321 18468.5188 0.0000 0.0000 34582.0414 -155851.6100 299.3794 -190433.6515 -155754.5167 298.5671 195.3113 231.7977 561303.7338 -0.4799 -0.5279 PRESSURE: 2803000 121.808 33.5117 -41.6222 33.5121 88.5389 -128.687 -41.6233 -128.689 -229.089 GPRESSURE: 2803000 164.657 87.2666 -17.4107 -23.9189 110.611 -58.5331 -31.4309 -71.7378 -194.273 PRESSAVG: 2803000 47.1237 -11.6052 5.5426 -11.6052 -43.9135 3.86659 5.54261 3.86656 -2.0176 GPRESSAVG: 2803000 47.0818 -11.0491 5.20303 -11.6419 -43.6881 4.2434 5.96795 3.39623 -2.14838 TIMING: 2803000 CPU: 7321.03, 0.00255708/step Wall: 7321.03, 0.00255708/step, 5.11202 hours remaining, 206.808594 MB of memory in use. ENERGY: 2803000 672.7615 1812.5722 1869.1582 115.5178 -213311.3130 18385.3481 0.0000 0.0000 34451.9232 -156004.0319 298.2529 -190455.9551 -155915.4117 298.0511 -6.2471 26.9983 564344.3428 0.3975 0.4151 PRESSURE: 2804000 23.277 -93.6861 -318.383 -93.6855 47.5702 3.89187 -318.385 3.89138 100.917 GPRESSURE: 2804000 53.9924 -115.565 -305.842 -122.522 123.816 -38.2974 -322.556 26.0214 90.7448 PRESSAVG: 2804000 33.7059 2.82636 -20.3561 2.82635 -8.62586 -12.3558 -20.3561 -12.3558 -30.8988 GPRESSAVG: 2804000 33.8502 2.52418 -20.3096 2.92599 -8.84386 -12.5568 -20.5581 -12.18 -30.7066 TIMING: 2804000 CPU: 7323.59, 0.00256262/step Wall: 7323.59, 0.00256262/step, 5.12239 hours remaining, 206.808594 MB of memory in use. ENERGY: 2804000 645.0608 1831.8444 1855.8156 107.7509 -213020.8725 18118.3493 0.0000 0.0000 34495.0394 -155967.0121 298.6262 -190462.0515 -155867.6081 298.5916 57.2549 89.5179 560511.3067 -1.9396 -1.9001 LDB: ============= START OF LOAD BALANCING ============== 7327.61 LDB: ============== END OF LOAD BALANCING =============== 7327.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7327.61 LDB: ============= START OF LOAD BALANCING ============== 7327.87 LDB: Largest compute 5785 load 0.024053 is 20.1% of average load 0.119678 LDB: Average compute 0.001353 is 1.1% of average load 0.119678 LDB: TIME 7327.87 LOAD: AVG 0.119678 MAX 0.16383 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.094 MB LDB: TIME 7327.87 LOAD: AVG 0.119678 MAX 0.16383 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.094 MB LDB: TIME 7327.87 LOAD: AVG 0.119678 MAX 0.16383 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.094 MB LDB: ============== END OF LOAD BALANCING =============== 7327.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7327.88 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2805000 WRITING COORDINATES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2805000 -310.955 -90.8378 42.514 -90.8373 -67.0005 165.095 42.5141 165.095 -106.006 GPRESSURE: 2805000 -278.138 -140.763 -42.0558 -19.9731 -48.6015 249.018 169.803 45.3927 -64.1747 PRESSAVG: 2805000 8.67304 -25.0851 -17.3911 -25.0852 4.49537 15.3809 -17.3911 15.3809 -9.58564 GPRESSAVG: 2805000 8.75709 -25.3539 -17.2366 -24.88 4.16012 15.4595 -17.4864 15.4427 -9.50876 TIMING: 2805000 CPU: 7326.18, 0.00259034/step Wall: 7326.18, 0.00259034/step, 5.17707 hours remaining, 206.570312 MB of memory in use. ENERGY: 2805000 657.0817 1872.4414 1801.0436 110.3884 -212760.3412 18064.2151 0.0000 0.0000 34564.8648 -155690.3062 299.2307 -190255.1710 -155595.6992 298.9972 -161.3204 -130.3047 562956.7478 1.1943 1.1362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2805000 PRESSURE: 2806000 -125.274 75.8699 -15.6547 75.8698 10.9943 -14.4841 -15.6548 -14.4817 -95.3373 GPRESSURE: 2806000 -114.854 98.7536 -14.3025 76.8062 90.6261 50.9298 0.972628 5.23124 -75.6978 PRESSAVG: 2806000 1.36449 50.9086 15.1027 50.9085 4.67676 -5.30118 15.1027 -5.30115 -3.32686 GPRESSAVG: 2806000 1.26808 50.8052 14.8409 50.2898 4.84958 -4.95081 15.2252 -5.48242 -3.36275 TIMING: 2806000 CPU: 7328.75, 0.00256782/step Wall: 7328.75, 0.00256782/step, 5.13136 hours remaining, 206.628906 MB of memory in use. ENERGY: 2806000 664.1981 1878.6085 1820.3132 108.2818 -212934.3859 18000.4708 0.0000 0.0000 34629.9500 -155832.5634 299.7941 -190462.5134 -155734.1360 299.4286 -69.8723 -33.3086 559466.7218 0.9048 0.9183 PRESSURE: 2807000 234.64 167.196 80.3251 167.195 12.3158 -41.9835 80.3243 -41.9848 191.902 GPRESSURE: 2807000 309.147 172.589 90.1752 210.338 56.7247 -25.869 75.1679 -166.355 171.36 PRESSAVG: 2807000 4.57462 -5.72201 15.2952 -5.72198 -22.7106 -14.7793 15.2953 -14.7793 23.2678 GPRESSAVG: 2807000 4.53577 -5.97962 15.2973 -5.29266 -22.667 -15.2451 14.8778 -14.6 23.2367 TIMING: 2807000 CPU: 7331.31, 0.00256359/step Wall: 7331.31, 0.00256359/step, 5.12219 hours remaining, 206.707031 MB of memory in use. ENERGY: 2807000 617.6251 1879.3567 1858.3296 102.3010 -213244.9831 18401.8645 0.0000 0.0000 34449.8051 -155935.7010 298.2346 -190385.5061 -155841.6555 299.1653 146.2859 179.0772 561366.1627 1.7106 1.7018 PRESSURE: 2808000 142.886 51.5649 37.0097 51.5635 -226.357 27.6058 37.0097 27.6058 58.3095 GPRESSURE: 2808000 132.224 108.248 -35.8201 34.806 -194.142 59.8599 87.5383 39.5607 120.074 PRESSAVG: 2808000 -8.27475 -10.6205 1.55125 -10.6205 -20.7715 -10.095 1.55125 -10.0951 24.0827 GPRESSAVG: 2808000 -8.23684 -10.2098 1.75 -10.7043 -20.7371 -10.0792 2.16873 -9.87452 24.1039 TIMING: 2808000 CPU: 7333.87, 0.00255842/step Wall: 7333.87, 0.00255842/step, 5.11116 hours remaining, 206.707031 MB of memory in use. ENERGY: 2808000 648.3385 1930.5431 1832.5931 106.8100 -213171.6854 18236.3238 0.0000 0.0000 34225.8409 -156191.2361 296.2957 -190417.0769 -156096.4770 298.0060 -8.3873 19.3853 562901.2029 -1.6545 -1.6233 LDB: ============= START OF LOAD BALANCING ============== 7337.89 LDB: ============== END OF LOAD BALANCING =============== 7337.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7337.89 LDB: ============= START OF LOAD BALANCING ============== 7338.15 LDB: Largest compute 5785 load 0.023267 is 19.4% of average load 0.119645 LDB: Average compute 0.001345 is 1.1% of average load 0.119645 LDB: TIME 7338.15 LOAD: AVG 0.119645 MAX 0.164907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.836 MB LDB: TIME 7338.15 LOAD: AVG 0.119645 MAX 0.164907 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.836 MB LDB: TIME 7338.15 LOAD: AVG 0.119645 MAX 0.164907 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.836 MB LDB: ============== END OF LOAD BALANCING =============== 7338.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7338.16 PRESSURE: 2809000 -136.435 25.7779 -46.1531 25.7783 -175.239 -110.027 -46.1531 -110.028 -191.883 GPRESSURE: 2809000 -104.494 26.6508 34.3909 14.2612 -95.9836 -90.8864 -93.9885 -82.6126 -201.644 PRESSAVG: 2809000 18.134 4.36248 0.56936 4.36249 -15.3487 -15.5831 0.569385 -15.583 -14.2328 GPRESSAVG: 2809000 17.9433 4.53342 0.57724 3.66571 -15.3999 -15.8235 0.168842 -15.2023 -14.3351 TIMING: 2809000 CPU: 7336.44, 0.00256991/step Wall: 7336.44, 0.00256991/step, 5.1334 hours remaining, 205.894531 MB of memory in use. ENERGY: 2809000 650.7856 1892.1184 1856.7009 113.4346 -212916.5329 18021.6374 0.0000 0.0000 34508.3242 -155873.5317 298.7412 -190381.8560 -155778.1393 298.7500 -167.8522 -134.0405 562437.1930 -3.8158 -3.9306 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2810000 WRITING COORDINATES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2810000 -53.6979 170.078 -44.834 170.078 76.8528 -144.219 -44.8324 -144.22 -55.1845 GPRESSURE: 2810000 -29.6017 68.6168 -43.7161 142.923 89.5995 -87.0324 48.9938 -137.803 0.270427 PRESSAVG: 2810000 -40.8637 -3.14593 21.6557 -3.1459 38.8928 4.92907 21.6556 4.92904 -3.25448 GPRESSAVG: 2810000 -40.7881 -3.87101 21.4014 -2.87449 38.7179 4.81999 21.6041 5.11871 -3.43424 TIMING: 2810000 CPU: 7341.43, 0.00498663/step Wall: 7341.43, 0.00498663/step, 9.95941 hours remaining, 205.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810000 696.9326 1930.2607 1851.2147 106.2294 -213353.9575 18316.6173 0.0000 0.0000 34399.8464 -156052.8564 297.8021 -190452.7028 -155958.0769 298.6130 -10.6765 20.0894 561648.9317 -1.7418 -1.8348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2810000 WRITING VELOCITIES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2811000 164.901 -48.3194 -24.6879 -48.3185 83.1165 15.2184 -24.6873 15.2187 69.947 GPRESSURE: 2811000 221.327 -30.6458 24.2477 -28.4143 144.529 115.298 -53.1847 55.4115 53.4732 PRESSAVG: 2811000 8.49654 -12.8077 -13.3868 -12.8077 17.1187 -20.3935 -13.3867 -20.3934 -23.0718 GPRESSAVG: 2811000 8.35523 -12.4731 -12.961 -12.6759 17.1282 -20.4694 -13.4567 -20.5793 -22.7486 TIMING: 2811000 CPU: 7344, 0.00256805/step Wall: 7344, 0.00256805/step, 5.12825 hours remaining, 205.960938 MB of memory in use. ENERGY: 2811000 674.2647 1880.2249 1826.6275 97.1450 -213610.1704 18448.5813 0.0000 0.0000 34722.4985 -155960.8285 300.5953 -190683.3269 -155867.9360 298.0358 105.9881 139.7764 561000.2910 0.8478 0.9116 PRESSURE: 2812000 148.428 36.3195 27.7527 36.3181 163.137 9.39272 27.7516 9.39404 -178.062 GPRESSURE: 2812000 168.102 24.919 154.083 9.15664 161.745 25.422 -66.7467 -48.4736 -96.0186 PRESSAVG: 2812000 8.94602 -18.6743 -24.6879 -18.6742 5.35025 -13.2528 -24.6879 -13.2528 -12.0557 GPRESSAVG: 2812000 8.97473 -18.6445 -24.7126 -18.8089 5.07575 -13.2594 -25.0653 -13.3111 -11.98 TIMING: 2812000 CPU: 7346.56, 0.00255874/step Wall: 7346.56, 0.00255874/step, 5.10896 hours remaining, 205.960938 MB of memory in use. ENERGY: 2812000 650.1267 1904.4712 1845.5523 97.6295 -212902.3408 18328.7846 0.0000 0.0000 34547.0498 -155528.7267 299.0765 -190075.7765 -155435.0207 299.3481 44.5010 77.9426 562816.3926 0.7468 0.6901 LDB: ============= START OF LOAD BALANCING ============== 7350.57 LDB: ============== END OF LOAD BALANCING =============== 7350.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7350.58 LDB: ============= START OF LOAD BALANCING ============== 7350.83 LDB: Largest compute 5785 load 0.024668 is 20.6% of average load 0.119576 LDB: Average compute 0.001355 is 1.1% of average load 0.119576 LDB: TIME 7350.84 LOAD: AVG 0.119576 MAX 0.163834 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.516 MB LDB: TIME 7350.84 LOAD: AVG 0.119576 MAX 0.163834 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.516 MB LDB: TIME 7350.84 LOAD: AVG 0.119576 MAX 0.163834 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.516 MB LDB: ============== END OF LOAD BALANCING =============== 7350.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7350.84 PRESSURE: 2813000 -9.74026 -128.675 -4.46994 -128.675 -225.779 7.61049 -4.47111 7.61023 -89.0097 GPRESSURE: 2813000 -44.792 -92.7713 36.5069 -176.524 -168.897 -26.2202 -40.1588 -7.30138 -9.48367 PRESSAVG: 2813000 15.3286 -1.28433 12.7318 -1.28432 -16.6714 2.44318 12.7317 2.44317 -1.59517 GPRESSAVG: 2813000 15.1112 -1.11757 12.954 -1.21318 -16.2965 2.14071 12.9616 2.57047 -1.77023 TIMING: 2813000 CPU: 7349.13, 0.00257337/step Wall: 7349.13, 0.00257337/step, 5.13744 hours remaining, 206.382812 MB of memory in use. ENERGY: 2813000 633.3662 1887.6014 1874.7571 104.4231 -212880.4473 18144.4853 0.0000 0.0000 34662.2957 -155573.5185 300.0742 -190235.8142 -155485.3967 299.9559 -108.1764 -74.3909 563346.8567 -0.9793 -0.9852 PRESSURE: 2814000 -188.97 11.1132 -75.6514 11.1125 -141.185 -69.9049 -75.653 -69.9036 -132.858 GPRESSURE: 2814000 -176.036 -36.9095 -88.7022 92.9601 -144.013 -58.4309 -168.914 -28.7846 -45.1507 PRESSAVG: 2814000 -21.1681 2.27397 5.62681 2.27397 2.66288 -3.12733 5.62682 -3.12734 1.96263 GPRESSAVG: 2814000 -21.181 2.52017 5.63946 1.78432 2.65975 -2.83827 5.45519 -3.67082 2.04805 TIMING: 2814000 CPU: 7351.69, 0.00256078/step Wall: 7351.69, 0.00256078/step, 5.1116 hours remaining, 206.507812 MB of memory in use. ENERGY: 2814000 657.2745 1844.1147 1843.9407 104.9340 -212507.2249 17933.0401 0.0000 0.0000 34519.7861 -155604.1348 298.8404 -190123.9209 -155509.6899 299.3314 -154.3374 -121.7334 564056.3207 -5.5142 -5.4911 PRESSURE: 2815000 86.0163 112.23 -92.0561 112.23 -32.7637 173.045 -92.0562 173.046 52.8816 GPRESSURE: 2815000 105.438 81.7508 -23.3638 151.213 10.5365 247.916 -136.347 74.9012 82.9244 PRESSAVG: 2815000 -6.38571 8.25788 26.1678 8.25788 37.428 -15.4169 26.1677 -15.4169 -22.917 GPRESSAVG: 2815000 -6.5339 8.24737 26.0697 8.63851 37.5338 -14.8795 26.4088 -15.558 -22.8163 TIMING: 2815000 CPU: 7354.25, 0.0025611/step Wall: 7354.25, 0.0025611/step, 5.11153 hours remaining, 206.507812 MB of memory in use. ENERGY: 2815000 626.6354 1880.0292 1882.2853 114.9298 -213419.7337 18381.1622 0.0000 0.0000 34460.2942 -156074.3975 298.3254 -190534.6917 -155984.5528 298.6620 35.3781 66.2996 561519.8365 2.7084 2.7279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2815000 WRITING VELOCITIES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2815000 WRITING COORDINATES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2816000 -75.363 136.211 -61.8035 136.212 146.414 12.6029 -61.8028 12.6024 -163.886 GPRESSURE: 2816000 3.74953 186.039 -22.2861 104.978 128.047 -11.5101 -21.3681 28.2581 -133.066 PRESSAVG: 2816000 -1.41871 34.407 2.27709 34.4069 12.2964 10.0385 2.27706 10.0385 -13.3582 GPRESSAVG: 2816000 -1.14907 34.0736 2.40656 34.3479 12.1558 9.82144 2.43363 10.3176 -13.2367 TIMING: 2816000 CPU: 7356.89, 0.00264105/step Wall: 7356.89, 0.00264105/step, 5.27035 hours remaining, 206.507812 MB of memory in use. ENERGY: 2816000 626.8179 1829.5338 1834.8741 102.8373 -213555.1348 18295.4307 0.0000 0.0000 34453.7063 -156411.9347 298.2684 -190865.6410 -156318.6633 298.6142 -30.9452 -0.4230 560780.8561 -0.8268 -0.7433 LDB: ============= START OF LOAD BALANCING ============== 7360.91 LDB: ============== END OF LOAD BALANCING =============== 7360.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7360.91 LDB: ============= START OF LOAD BALANCING ============== 7361.17 LDB: Largest compute 5785 load 0.025506 is 21.3% of average load 0.119643 LDB: Average compute 0.001354 is 1.1% of average load 0.119643 LDB: TIME 7361.17 LOAD: AVG 0.119643 MAX 0.164237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 7361.17 LOAD: AVG 0.119643 MAX 0.164237 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: TIME 7361.17 LOAD: AVG 0.119643 MAX 0.164237 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7361.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7361.18 PRESSURE: 2817000 -127.927 21.8521 -53.6882 21.8516 18.3009 -27.13 -53.687 -27.129 -5.49505 GPRESSURE: 2817000 -82.6357 73.0577 -89.8747 -28.8732 42.8327 -42.6467 -66.556 1.41829 31.3794 PRESSAVG: 2817000 2.20522 -11.3527 46.4964 -11.3527 -6.7596 17.5804 46.4963 17.5804 12.6796 GPRESSAVG: 2817000 2.03889 -10.9462 46.4965 -11.9596 -6.46747 17.9151 46.1351 17.4835 12.6311 TIMING: 2817000 CPU: 7359.47, 0.00257559/step Wall: 7359.47, 0.00257559/step, 5.13902 hours remaining, 206.640625 MB of memory in use. ENERGY: 2817000 615.9762 1877.3424 1848.5983 97.6916 -213207.3988 18111.6018 0.0000 0.0000 34556.9844 -156099.2043 299.1625 -190656.1886 -156004.2749 297.6705 -38.3737 -2.8079 561077.3312 2.7084 2.7342 PRESSURE: 2818000 -136.966 -85.0802 11.5089 -85.0793 0.106815 92.6138 11.5082 92.6138 -103.55 GPRESSURE: 2818000 -105.129 -66.4815 12.493 -99.1956 72.7225 24.3256 21.2095 97.2833 -96.859 PRESSAVG: 2818000 -10.6861 -25.8232 -2.59319 -25.8232 13.0515 -5.05325 -2.59322 -5.05325 3.50687 GPRESSAVG: 2818000 -10.6712 -26.1377 -3.03533 -25.0048 13.1959 -5.33496 -2.05065 -5.28345 3.37149 TIMING: 2818000 CPU: 7362.03, 0.00255913/step Wall: 7362.03, 0.00255913/step, 5.10546 hours remaining, 206.843750 MB of memory in use. ENERGY: 2818000 673.7662 1849.7651 1851.0158 101.8763 -212876.6919 18094.2738 0.0000 0.0000 34660.3226 -155645.6720 300.0571 -190305.9946 -155554.9905 298.4686 -80.1366 -43.0886 561086.0212 1.9574 1.9654 PRESSURE: 2819000 96.2579 15.4206 -166.87 15.4221 -296.201 40.2859 -166.87 40.2859 63.4678 GPRESSURE: 2819000 169.072 -28.5937 -201.405 34.2041 -256.09 63.7471 -159.847 -47.2288 44.0056 PRESSAVG: 2819000 10.8964 28.4207 -11.3206 28.4208 7.17163 12.6206 -11.3206 12.6206 -8.3032 GPRESSAVG: 2819000 10.9071 28.1198 -10.9891 28.5414 7.0942 12.5932 -11.943 12.6129 -8.33077 TIMING: 2819000 CPU: 7364.59, 0.00256449/step Wall: 7364.59, 0.00256449/step, 5.11544 hours remaining, 206.843750 MB of memory in use. ENERGY: 2819000 643.0163 1823.2882 1841.1485 105.2984 -212609.1903 17927.8768 0.0000 0.0000 34467.9240 -155800.6382 298.3915 -190268.5622 -155705.2482 299.5644 -45.4918 -14.3374 562854.7892 3.2550 3.2235 PRESSURE: 2820000 171.346 125.45 103.393 125.451 194.772 -194.453 103.394 -194.452 25.1022 GPRESSURE: 2820000 244.017 134.222 188.357 62.2131 225.096 -155.3 -27.669 -185.491 31.2511 PRESSAVG: 2820000 27.3723 20.1534 -8.8848 20.1534 -21.1956 0.137168 -8.8848 0.13714 3.5663 GPRESSAVG: 2820000 27.4703 20.5842 -9.03918 19.909 -20.9932 0.161709 -8.78412 0.658582 3.56676 TIMING: 2820000 CPU: 7367.15, 0.00256318/step Wall: 7367.15, 0.00256318/step, 5.11212 hours remaining, 206.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820000 632.2969 1877.7183 1838.9922 107.6188 -213085.9428 18368.1579 0.0000 0.0000 34494.3672 -155766.7914 298.6204 -190261.1586 -155676.7816 299.2935 130.4067 166.7883 562099.5568 3.2477 3.3479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2820000 WRITING COORDINATES TO RESTART FILE AT STEP 2820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7371.19 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7371.19 LDB: =============== DONE WITH MIGRATION ================ 7371.19 LDB: ============= START OF LOAD BALANCING ============== 7371.45 LDB: Largest compute 5785 load 0.024202 is 20.2% of average load 0.119582 LDB: Average compute 0.001355 is 1.1% of average load 0.119582 LDB: TIME 7371.46 LOAD: AVG 0.119582 MAX 0.166289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.793 MB LDB: TIME 7371.46 LOAD: AVG 0.119582 MAX 0.166289 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.797 MB LDB: TIME 7371.46 LOAD: AVG 0.119582 MAX 0.166289 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.797 MB LDB: ============== END OF LOAD BALANCING =============== 7371.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7371.46 PRESSURE: 2821000 -79.0672 -104.615 -34.7566 -104.615 18.6015 -185.58 -34.7565 -185.579 -131.264 GPRESSURE: 2821000 -110.511 -61.3117 -103.849 -288.951 19.8696 -148.025 -121.036 -188.161 -12.5036 PRESSAVG: 2821000 29.7584 19.4143 -17.5224 19.4142 -10.4794 -21.3352 -17.5224 -21.3351 -16.8958 GPRESSAVG: 2821000 29.5661 19.2765 -17.62 19.0764 -10.4737 -21.3038 -17.5192 -21.6939 -16.7885 TIMING: 2821000 CPU: 7369.75, 0.00259634/step Wall: 7369.75, 0.00259634/step, 5.17754 hours remaining, 205.613281 MB of memory in use. ENERGY: 2821000 640.3690 1883.0107 1834.3659 112.0826 -213266.1267 18141.5777 0.0000 0.0000 34640.0458 -156014.6750 299.8815 -190654.7208 -155923.9529 298.6382 -63.9100 -34.3816 560511.9686 0.7944 0.7680 PRESSURE: 2822000 -68.208 -63.9291 -1.50403 -63.9302 201.898 -23.11 -1.5044 -23.1101 -301.439 GPRESSURE: 2822000 -20.1421 -51.3266 54.3032 29.0252 151.948 -61.3156 -91.3189 -95.3022 -199.036 PRESSAVG: 2822000 -21.995 17.9771 -7.99292 17.9771 28.6155 -31.219 -7.99293 -31.219 -15.8538 GPRESSAVG: 2822000 -21.9879 17.5507 -8.23193 18.6583 28.66 -31.3185 -7.73504 -31.4378 -16.2268 TIMING: 2822000 CPU: 7372.31, 0.00255957/step Wall: 7372.31, 0.00255957/step, 5.1035 hours remaining, 205.816406 MB of memory in use. ENERGY: 2822000 627.4789 1879.7944 1848.9661 101.1841 -212549.6039 17971.1519 0.0000 0.0000 34485.2517 -155635.7768 298.5415 -190121.0285 -155538.2234 298.8979 -55.9164 -22.4098 561687.8897 -3.0778 -3.1849 PRESSURE: 2823000 -218.936 53.021 -174.456 53.0212 -99.033 -1.51191 -174.455 -1.5124 -198.965 GPRESSURE: 2823000 -184.374 -5.74633 -130.943 30.6861 -89.2128 1.26635 -91.5118 4.64984 -156.245 PRESSAVG: 2823000 -2.91246 -7.89775 -24.9481 -7.89773 -16.4191 -11.6807 -24.9481 -11.6807 27.933 GPRESSAVG: 2823000 -2.6273 -7.63457 -24.5146 -8.02624 -16.4135 -11.7319 -25.1079 -11.4994 27.7149 TIMING: 2823000 CPU: 7374.87, 0.00256179/step Wall: 7374.87, 0.00256179/step, 5.10721 hours remaining, 205.816406 MB of memory in use. ENERGY: 2823000 644.8186 1960.2349 1844.5169 110.4072 -212880.9995 17916.9569 0.0000 0.0000 34539.6596 -155864.4055 299.0125 -190404.0650 -155769.9741 299.0255 -172.3115 -143.2771 561236.9003 2.8671 2.8914 PRESSURE: 2824000 -242.15 -98.4473 58.2193 -98.4468 -43.4262 83.6407 58.22 83.6417 -43.2664 GPRESSURE: 2824000 -170.464 -49.6648 30.9872 -77.9946 -44.1782 77.9552 118.736 97.0421 -15.2241 PRESSAVG: 2824000 -4.69051 5.82965 5.00569 5.82967 25.2722 15.8775 5.00572 15.8775 -16.6108 GPRESSAVG: 2824000 -4.6485 5.58333 4.89152 5.47553 25.1484 16.1157 5.40667 15.5774 -16.3239 TIMING: 2824000 CPU: 7377.43, 0.00255583/step Wall: 7377.43, 0.00255583/step, 5.09463 hours remaining, 205.816406 MB of memory in use. ENERGY: 2824000 624.7662 1859.7532 1850.3163 122.0864 -212842.8982 18147.0759 0.0000 0.0000 34436.3163 -155802.5840 298.1178 -190238.9002 -155709.4858 298.9949 -109.6143 -76.6222 563073.3170 1.3236 1.3920 LDB: ============= START OF LOAD BALANCING ============== 7381.45 LDB: ============== END OF LOAD BALANCING =============== 7381.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7381.45 LDB: ============= START OF LOAD BALANCING ============== 7381.7 LDB: Largest compute 5785 load 0.024514 is 20.5% of average load 0.119545 LDB: Average compute 0.001351 is 1.1% of average load 0.119545 LDB: TIME 7381.71 LOAD: AVG 0.119545 MAX 0.163662 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.125 MB LDB: TIME 7381.71 LOAD: AVG 0.119545 MAX 0.163662 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 7381.71 LOAD: AVG 0.119545 MAX 0.163662 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7381.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7381.71 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2825000 WRITING COORDINATES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2825000 -96.8228 130.122 -21.8757 130.122 -189.78 6.68749 -21.8772 6.68649 -82.2291 GPRESSURE: 2825000 -88.5183 95.0994 -88.0203 195.45 -133.76 114.146 45.8544 -16.4444 -34.2965 PRESSAVG: 2825000 19.7597 -21.7609 -0.727032 -21.7609 -35.5545 22.7486 -0.727002 22.7486 24.9316 GPRESSAVG: 2825000 19.8039 -21.6553 -0.950551 -21.7747 -35.7724 22.4979 -1.0561 22.923 25.0991 TIMING: 2825000 CPU: 7380.01, 0.00258521/step Wall: 7380.01, 0.00258521/step, 5.15246 hours remaining, 205.574219 MB of memory in use. ENERGY: 2825000 606.4940 1965.5475 1877.8508 111.4581 -213158.9026 18210.4330 0.0000 0.0000 34547.8745 -155839.2447 299.0836 -190387.1192 -155741.5117 298.9874 -122.9441 -85.5249 564580.8730 3.0456 3.0436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2825000 WRITING VELOCITIES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2826000 290.112 -73.9991 -67.6327 -73.9992 86.658 -4.14185 -67.6318 -4.14334 62.0002 GPRESSURE: 2826000 272.152 -25.3415 -80.0549 -111.193 112.573 -69.2558 2.65268 -3.85613 153.846 PRESSAVG: 2826000 -18.0969 -16.2747 10.7257 -16.2747 7.68749 2.61638 10.7258 2.61633 -12.1164 GPRESSAVG: 2826000 -18.1386 -16.2754 11.1163 -15.8447 7.95912 2.74303 10.9765 2.41537 -12.0376 TIMING: 2826000 CPU: 7382.58, 0.00256908/step Wall: 7382.58, 0.00256908/step, 5.1196 hours remaining, 205.589844 MB of memory in use. ENERGY: 2826000 641.5218 1967.7758 1844.5448 117.3327 -213340.3477 18475.5345 0.0000 0.0000 34433.6217 -155860.0164 298.0945 -190293.6381 -155762.0705 298.5784 146.2568 179.5237 562420.3408 -7.5086 -7.4057 PRESSURE: 2827000 -155.403 32.9589 -79.1485 32.9587 41.4235 170.137 -79.1486 170.138 95.4912 GPRESSURE: 2827000 -71.3287 42.4716 -173.968 -45.0906 35.63 206.376 57.6901 174.017 102.568 PRESSAVG: 2827000 4.96273 -24.0299 -9.22054 -24.0299 -21.1861 18.0946 -9.22055 18.0946 25.562 GPRESSAVG: 2827000 4.74866 -23.9163 -9.21851 -24.3525 -20.9967 17.9599 -8.99305 18.5974 25.2535 TIMING: 2827000 CPU: 7385.15, 0.00256379/step Wall: 7385.15, 0.00256379/step, 5.10836 hours remaining, 205.589844 MB of memory in use. ENERGY: 2827000 680.5840 1863.9865 1870.2991 106.2928 -212985.6040 18124.0492 0.0000 0.0000 34740.2793 -155600.1130 300.7493 -190340.3923 -155503.3758 299.3103 -6.1628 22.2897 562661.4690 3.1129 3.0018 PRESSURE: 2828000 -50.0261 208.401 -119.959 208.4 8.00907 96.7366 -119.96 96.737 4.35551 GPRESSURE: 2828000 -32.182 185.336 -172.217 250.261 110.085 81.0908 -25.2436 18.1434 -19.3431 PRESSAVG: 2828000 16.4115 -8.78073 -19.181 -8.78072 23.1836 -4.98995 -19.181 -4.98994 -22.4381 GPRESSAVG: 2828000 16.7464 -8.85861 -19.1787 -8.26199 23.0395 -4.82224 -19.5584 -4.9616 -22.3329 TIMING: 2828000 CPU: 7387.72, 0.00257155/step Wall: 7387.72, 0.00257155/step, 5.1231 hours remaining, 205.589844 MB of memory in use. ENERGY: 2828000 643.4553 1924.1619 1832.7994 103.7623 -213063.6807 18331.2745 0.0000 0.0000 34586.8929 -155641.3346 299.4214 -190228.2275 -155549.7006 299.8377 -12.5539 19.5200 562805.8149 5.7190 5.8177 LDB: ============= START OF LOAD BALANCING ============== 7391.74 LDB: ============== END OF LOAD BALANCING =============== 7391.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7391.74 LDB: ============= START OF LOAD BALANCING ============== 7391.99 LDB: Largest compute 5786 load 0.023634 is 19.8% of average load 0.119627 LDB: Average compute 0.001349 is 1.1% of average load 0.119627 LDB: TIME 7392 LOAD: AVG 0.119627 MAX 0.167432 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 7392 LOAD: AVG 0.119627 MAX 0.167432 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.691 MB LDB: TIME 7392 LOAD: AVG 0.119627 MAX 0.167432 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.691 MB LDB: ============== END OF LOAD BALANCING =============== 7392 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7392 PRESSURE: 2829000 101.578 -15.0334 -96.3293 -15.0343 -118.829 -46.7501 -96.3287 -46.7505 -107.984 GPRESSURE: 2829000 103.101 -35.7215 -119.429 12.1593 -69.7195 -140.595 -144.697 11.3512 -61.6934 PRESSAVG: 2829000 -53.1694 2.57903 -12.1408 2.57898 51.0019 33.0429 -12.1408 33.0429 -4.15818 GPRESSAVG: 2829000 -52.8341 2.88623 -12.2908 2.31822 51.0749 33.3207 -12.4382 32.9756 -4.22242 TIMING: 2829000 CPU: 7390.29, 0.00256962/step Wall: 7390.29, 0.00256962/step, 5.11855 hours remaining, 206.742188 MB of memory in use. ENERGY: 2829000 610.0327 1941.5145 1896.8534 117.3088 -212292.0862 17988.1858 0.0000 0.0000 34411.5412 -155326.6498 297.9034 -189738.1910 -155229.5651 299.5049 -41.7450 -9.4374 564298.7511 -2.1085 -1.9939 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2830000 WRITING COORDINATES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2830000 -58.9189 -35.0837 -23.3579 -35.084 103.17 92.9693 -23.3569 92.9687 -226.449 GPRESSURE: 2830000 -13.6968 -128.208 61.9497 37.0006 98.52 58.0241 -114.946 78.5617 -155.158 PRESSAVG: 2830000 -4.57068 -25.1624 26.335 -25.1624 21.7109 -16.0678 26.335 -16.0678 -10.8734 GPRESSAVG: 2830000 -4.88266 -25.2704 26.6642 -24.8974 21.6539 -16.2059 26.2146 -15.8385 -10.5672 TIMING: 2830000 CPU: 7393.08, 0.00279539/step Wall: 7393.08, 0.00279539/step, 5.56749 hours remaining, 206.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830000 627.9208 1869.6969 1861.1222 114.7701 -212785.8670 18198.1512 0.0000 0.0000 34655.4110 -155458.7947 300.0146 -190114.2057 -155360.5150 299.9882 -60.7326 -23.4449 562547.3087 2.0890 2.0680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2830000 PRESSURE: 2831000 -328.549 -105.816 -161.403 -105.816 -76.6695 60.9395 -161.404 60.9385 -55.3201 GPRESSURE: 2831000 -277.211 -193.114 30.6613 -17.4035 -17.0053 112.688 -267.983 14.3156 -53.5864 PRESSAVG: 2831000 -25.9951 -22.8174 -31.8765 -22.8173 -36.5932 -8.60466 -31.8765 -8.6047 31.154 GPRESSAVG: 2831000 -25.8677 -22.6162 -31.8354 -22.8403 -36.49 -8.24158 -31.3525 -8.87611 31.1774 TIMING: 2831000 CPU: 7395.64, 0.0025624/step Wall: 7395.64, 0.0025624/step, 5.10274 hours remaining, 206.847656 MB of memory in use. ENERGY: 2831000 654.1784 1848.1760 1859.7845 97.7515 -212172.5791 17856.5394 0.0000 0.0000 34706.3541 -155149.7953 300.4556 -189856.1493 -155058.5916 300.0984 -153.5130 -115.9342 561444.2229 -10.4781 -10.3935 PRESSURE: 2832000 -255.63 -34.6117 -145.79 -34.6113 159.064 -154.031 -145.789 -154.031 25.991 GPRESSURE: 2832000 -130.288 -53.1064 -157.474 -68.4672 133.706 -156.869 -90.8111 -79.8928 30.9718 PRESSAVG: 2832000 21.3182 5.15239 20.9453 5.15237 -17.2946 -1.65857 20.9453 -1.65857 -0.15454 GPRESSAVG: 2832000 21.608 5.14852 20.4382 5.04579 -17.1743 -1.39554 21.0009 -1.76172 -0.354034 TIMING: 2832000 CPU: 7398.21, 0.0025672/step Wall: 7398.21, 0.0025672/step, 5.11158 hours remaining, 206.847656 MB of memory in use. ENERGY: 2832000 662.5698 1829.4920 1858.1364 114.8189 -212927.4336 18129.4539 0.0000 0.0000 34877.5893 -155455.3734 301.9380 -190332.9627 -155361.6033 300.6899 -23.5249 11.4632 562459.1325 1.2897 1.3599 LDB: ============= START OF LOAD BALANCING ============== 7402.23 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7402.23 LDB: =============== DONE WITH MIGRATION ================ 7402.23 LDB: ============= START OF LOAD BALANCING ============== 7402.49 LDB: Largest compute 5797 load 0.024583 is 20.6% of average load 0.119620 LDB: Average compute 0.001348 is 1.1% of average load 0.119620 LDB: TIME 7402.49 LOAD: AVG 0.11962 MAX 0.163209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.129 MB LDB: TIME 7402.49 LOAD: AVG 0.11962 MAX 0.163209 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.148 MB LDB: TIME 7402.49 LOAD: AVG 0.11962 MAX 0.163209 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7402.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7402.5 PRESSURE: 2833000 -102.401 -79.9934 117.333 -79.9928 -3.53534 -66.4173 117.333 -66.4183 -197.406 GPRESSURE: 2833000 -48.6824 -73.3967 112.024 -46.846 -35.4449 38.3424 82.8239 -151.821 -132.95 PRESSAVG: 2833000 9.17466 -52.4927 -16.1108 -52.4928 -8.07934 -23.4307 -16.1108 -23.4306 -10.0859 GPRESSAVG: 2833000 8.8729 -52.6816 -15.852 -52.2833 -7.91487 -23.8837 -16.335 -23.3708 -9.79671 TIMING: 2833000 CPU: 7400.79, 0.0025731/step Wall: 7400.79, 0.0025731/step, 5.12262 hours remaining, 204.589844 MB of memory in use. ENERGY: 2833000 636.7808 1882.9509 1861.3947 106.2794 -212676.4627 18093.7252 0.0000 0.0000 34597.8775 -155497.4541 299.5165 -190095.3316 -155396.7530 300.0285 -101.1144 -72.3593 564266.6724 -2.9968 -2.9462 PRESSURE: 2834000 131.715 -78.4258 121.4 -78.4272 16.8353 -20.6538 121.4 -20.6547 100.116 GPRESSURE: 2834000 219.062 -100.23 95.2214 -147.948 9.09339 -45.2599 66.8073 -11.4994 117.049 PRESSAVG: 2834000 27.3218 -10.3936 -21.3991 -10.3936 -8.79465 -31.7391 -21.3991 -31.7391 -16.4346 GPRESSAVG: 2834000 27.4191 -10.2644 -21.1678 -10.2348 -8.79082 -31.61 -21.3398 -31.5837 -16.6641 TIMING: 2834000 CPU: 7403.35, 0.00256427/step Wall: 7403.35, 0.00256427/step, 5.10433 hours remaining, 204.792969 MB of memory in use. ENERGY: 2834000 640.3178 1888.3525 1864.8158 108.7621 -212762.0154 18321.5392 0.0000 0.0000 34681.0035 -155257.2245 300.2361 -189938.2279 -155161.2075 300.4114 82.8888 115.0681 562763.6625 0.6975 0.6547 PRESSURE: 2835000 -95.3562 -69.7985 -63.1073 -69.7989 77.3334 10.1049 -63.1081 10.1037 -36.7762 GPRESSURE: 2835000 -35.5984 -42.9686 -102.872 -45.8905 97.1265 3.10815 58.6095 -61.1051 -15.2929 PRESSAVG: 2835000 -7.69743 -21.1664 -18.3912 -21.1664 -2.74042 -33.1954 -18.3912 -33.1954 18.3605 GPRESSAVG: 2835000 -7.68342 -21.6996 -18.3768 -21.3259 -2.74622 -33.2257 -18.325 -33.2331 18.0624 TIMING: 2835000 CPU: 7405.91, 0.00256469/step Wall: 7405.91, 0.00256469/step, 5.10445 hours remaining, 204.792969 MB of memory in use. ENERGY: 2835000 622.2079 1894.7549 1860.3927 99.8786 -212389.9514 18050.6392 0.0000 0.0000 34642.2116 -155219.8664 299.9003 -189862.0780 -155116.4126 300.4858 -18.2663 15.4117 562703.9652 2.6409 2.5443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2835000 WRITING VELOCITIES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2835000 WRITING COORDINATES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2836000 -74.8947 133.947 -179.861 133.947 -249.809 -93.7224 -179.862 -93.7232 -30.2487 GPRESSURE: 2836000 -51.1918 175.65 -221.121 132.709 -216.371 -118.479 -145.768 -31.4328 2.90448 PRESSAVG: 2836000 25.6229 -14.0322 19.7114 -14.0322 -14.9848 -14.1067 19.7114 -14.1067 -24.5566 GPRESSAVG: 2836000 25.5495 -13.6196 19.1497 -14.0633 -14.9622 -14.2468 19.2162 -13.8045 -24.4085 TIMING: 2836000 CPU: 7408.53, 0.00261835/step Wall: 7408.53, 0.00261835/step, 5.21051 hours remaining, 204.792969 MB of memory in use. ENERGY: 2836000 654.4208 1861.1598 1846.2376 108.0286 -212448.6734 17905.7715 0.0000 0.0000 34613.2836 -155459.7715 299.6499 -190073.0551 -155365.6073 300.0361 -118.3174 -88.2193 563161.0785 -4.6395 -4.6071 LDB: ============= START OF LOAD BALANCING ============== 7412.55 LDB: ============== END OF LOAD BALANCING =============== 7412.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7412.55 LDB: ============= START OF LOAD BALANCING ============== 7412.81 LDB: Largest compute 5797 load 0.024101 is 20.1% of average load 0.119666 LDB: Average compute 0.001345 is 1.1% of average load 0.119666 LDB: TIME 7412.81 LOAD: AVG 0.119666 MAX 0.165088 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.875 MB LDB: TIME 7412.81 LOAD: AVG 0.119666 MAX 0.165088 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.949 MB LDB: TIME 7412.81 LOAD: AVG 0.119666 MAX 0.165088 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.949 MB LDB: ============== END OF LOAD BALANCING =============== 7412.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7412.82 PRESSURE: 2837000 16.9545 23.7906 -174.62 23.7901 92.7252 104.789 -174.618 104.789 39.6974 GPRESSURE: 2837000 22.6498 40.5995 -214.96 23.3543 115.497 115.305 -209.615 169.527 112.206 PRESSAVG: 2837000 -28.6214 -16.6284 -0.849636 -16.6283 59.6229 6.99153 -0.84964 6.99156 -18.1471 GPRESSAVG: 2837000 -28.4156 -16.9437 -0.559428 -16.3645 59.4152 7.35497 -0.902506 6.70995 -18.2403 TIMING: 2837000 CPU: 7411.1, 0.00257138/step Wall: 7411.1, 0.00257138/step, 5.11634 hours remaining, 205.101562 MB of memory in use. ENERGY: 2837000 610.2345 1928.1392 1827.2787 115.6637 -213155.0169 18226.0835 0.0000 0.0000 34670.9554 -155776.6619 300.1491 -190447.6173 -155681.6619 299.0489 49.7923 83.4508 562213.9655 4.2848 4.2531 PRESSURE: 2838000 -101.513 43.7123 -68.4801 43.7126 15.521 11.495 -68.4803 11.4935 58.2654 GPRESSURE: 2838000 -65.9965 -62.9425 -32.1507 129.9 66.2887 -19.9152 -54.5846 86.6091 86.1539 PRESSAVG: 2838000 -4.36477 -1.98763 -28.9553 -1.9876 36.1984 0.894057 -28.9552 0.894041 -29.247 GPRESSAVG: 2838000 -4.49183 -1.84806 -28.9444 -2.41773 36.2224 0.70918 -29.0231 1.15537 -29.2957 TIMING: 2838000 CPU: 7413.67, 0.00256329/step Wall: 7413.67, 0.00256329/step, 5.09952 hours remaining, 205.101562 MB of memory in use. ENERGY: 2838000 653.2278 1847.9251 1861.2679 123.0295 -213385.3991 18258.0413 0.0000 0.0000 34640.7101 -156001.1974 299.8873 -190641.9075 -155907.1598 299.0821 -9.2422 28.8154 560918.0113 0.8622 0.8116 PRESSURE: 2839000 59.2101 -87.9777 -65.9104 -87.9771 -75.292 -203.379 -65.9099 -203.379 73.4959 GPRESSURE: 2839000 77.8753 -17.4731 -2.12639 -85.608 -86.0193 -162.257 27.9657 -216.313 162.49 PRESSAVG: 2839000 50.2514 0.240499 -18.3993 0.24047 -42.2187 -0.589255 -18.3993 -0.589251 -10.4579 GPRESSAVG: 2839000 50.1125 0.266495 -18.5408 0.457414 -41.9601 -0.346634 -17.9566 -0.440976 -10.586 TIMING: 2839000 CPU: 7416.23, 0.0025596/step Wall: 7416.23, 0.0025596/step, 5.09147 hours remaining, 205.101562 MB of memory in use. ENERGY: 2839000 642.0685 1873.1323 1818.4360 102.8213 -213358.5789 18428.3439 0.0000 0.0000 34768.1621 -155725.6148 300.9907 -190493.7769 -155631.8589 298.4061 19.1380 51.4486 562690.6836 -0.8084 -0.8112 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2840000 WRITING COORDINATES TO RESTART FILE AT STEP 2840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2840000 151.89 76.6583 82.8343 76.658 173.027 9.2662 82.8327 9.26639 432.253 GPRESSURE: 2840000 172.817 46.5907 142.989 148.622 172.131 16.116 65.5265 -17.6968 515.093 PRESSAVG: 2840000 4.4673 -26.4091 5.8619 -26.4091 21.822 31.5417 5.86189 31.5417 -22.3515 GPRESSAVG: 2840000 4.74222 -26.4966 5.8091 -26.5348 21.6991 31.5429 5.43574 31.8018 -22.3616 TIMING: 2840000 CPU: 7418.8, 0.00257655/step Wall: 7418.8, 0.00257655/step, 5.12447 hours remaining, 205.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840000 608.0667 1910.2441 1825.3952 112.3032 -213528.8318 18644.8096 0.0000 0.0000 34615.3103 -155812.7027 299.6674 -190428.0131 -155724.9252 299.5494 252.3901 286.6808 560194.7514 1.3126 1.3599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2840000 LDB: ============= START OF LOAD BALANCING ============== 7422.82 LDB: ============== END OF LOAD BALANCING =============== 7422.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7422.83 LDB: ============= START OF LOAD BALANCING ============== 7423.08 LDB: Largest compute 5786 load 0.022797 is 19.1% of average load 0.119649 LDB: Average compute 0.001346 is 1.1% of average load 0.119649 LDB: TIME 7423.09 LOAD: AVG 0.119649 MAX 0.164594 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 7423.09 LOAD: AVG 0.119649 MAX 0.164594 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.594 MB LDB: TIME 7423.09 LOAD: AVG 0.119649 MAX 0.164594 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.594 MB LDB: ============== END OF LOAD BALANCING =============== 7423.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 7423.09 Info: useSync: 0 useProxySync: 0 PRESSURE: 2841000 333.213 -34.452 79.9548 -34.4522 25.9801 37.0031 79.9541 37.0033 -8.46426 GPRESSURE: 2841000 332.549 -70.7778 119.535 -24.1278 159.567 26.7945 100.962 45.0846 -31.6001 PRESSAVG: 2841000 -13.3314 -19.1242 -2.37452 -19.1242 16.9457 3.56385 -2.37451 3.56387 -4.47331 GPRESSAVG: 2841000 -13.3388 -19.1428 -2.32671 -18.9313 17.0511 3.32107 -2.24671 3.36619 -4.54671 TIMING: 2841000 CPU: 7421.38, 0.00257929/step Wall: 7421.38, 0.00257929/step, 5.12921 hours remaining, 205.101562 MB of memory in use. ENERGY: 2841000 665.7256 1942.4847 1843.8167 105.3699 -213028.5876 18388.0107 0.0000 0.0000 34617.3879 -155465.7921 299.6854 -190083.1801 -155370.7357 299.8902 116.9095 153.5054 562380.5666 -0.2863 -0.2781 PRESSURE: 2842000 -115.101 76.2876 16.6542 76.2871 -69.2974 -56.3708 16.6536 -56.3704 113.042 GPRESSURE: 2842000 -55.333 170.385 13.0275 120.221 -81.1826 -10.88 14.2705 -105.679 177.018 PRESSAVG: 2842000 -12.5093 -45.9655 12.0166 -45.9655 -19.8222 -18.0403 12.0166 -18.0404 33.6252 GPRESSAVG: 2842000 -12.7652 -46.2726 11.9843 -46.0206 -20.0261 -17.7704 11.9756 -18.2323 34.0751 TIMING: 2842000 CPU: 7423.95, 0.00256648/step Wall: 7423.95, 0.00256648/step, 5.10301 hours remaining, 205.304688 MB of memory in use. ENERGY: 2842000 674.4140 1835.5218 1871.2917 114.6084 -213229.1617 18351.6502 0.0000 0.0000 34684.1574 -155697.5181 300.2634 -190381.6755 -155596.6404 299.7293 -23.7854 13.5010 563098.5635 0.4312 0.4280 PRESSURE: 2843000 83.3878 61.3099 -84.1989 61.3111 -46.9995 -65.5717 -84.1993 -65.5717 64.1106 GPRESSURE: 2843000 131.033 29.1118 6.40506 41.8921 -44.6436 -108.85 -119.275 -91.8469 94.5797 PRESSAVG: 2843000 -1.21179 -34.2649 10.9845 -34.2649 5.77807 -13.9889 10.9845 -13.9889 -21.1504 GPRESSAVG: 2843000 -1.05757 -34.1533 10.7693 -34.4377 6.01088 -14.3509 11.0913 -13.4762 -21.3719 TIMING: 2843000 CPU: 7426.51, 0.00256089/step Wall: 7426.51, 0.00256089/step, 5.0912 hours remaining, 205.304688 MB of memory in use. ENERGY: 2843000 622.8662 1925.6615 1858.7780 113.3645 -213053.0924 18182.0113 0.0000 0.0000 34775.2617 -155575.1492 301.0521 -190350.4110 -155478.5820 299.5086 33.4996 60.3229 563201.9289 -5.5281 -5.4729 PRESSURE: 2844000 239.745 -85.1804 -54.1918 -85.1802 80.3464 -140.949 -54.1928 -140.95 51.1444 GPRESSURE: 2844000 258.349 -12.7084 -13.2315 -84.8296 72.536 -190.389 -89.9427 -93.6846 134.224 PRESSAVG: 2844000 -7.94973 1.25359 8.38079 1.25357 8.37685 5.95758 8.38084 5.95752 14.8956 GPRESSAVG: 2844000 -7.9376 1.4883 8.90875 1.23573 8.31148 6.26397 8.17141 5.78293 14.8749 TIMING: 2844000 CPU: 7429.08, 0.00256651/step Wall: 7429.08, 0.00256651/step, 5.10165 hours remaining, 205.304688 MB of memory in use. ENERGY: 2844000 666.9305 1891.0379 1826.9304 109.6490 -213551.0294 18480.8558 0.0000 0.0000 34586.4703 -155989.1555 299.4177 -190575.6258 -155895.7589 298.8805 123.7453 155.0360 562641.1167 5.1076 5.0829 LDB: ============= START OF LOAD BALANCING ============== 7433.1 LDB: ============== END OF LOAD BALANCING =============== 7433.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7433.1 LDB: ============= START OF LOAD BALANCING ============== 7433.35 LDB: Largest compute 5785 load 0.023637 is 19.8% of average load 0.119648 LDB: Average compute 0.001346 is 1.1% of average load 0.119648 LDB: TIME 7433.36 LOAD: AVG 0.119648 MAX 0.164473 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 7433.36 LOAD: AVG 0.119648 MAX 0.164473 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: TIME 7433.36 LOAD: AVG 0.119648 MAX 0.164473 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7433.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7433.37 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2845000 WRITING COORDINATES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2845000 -79.0293 18.6529 170.766 18.6536 230.605 -56.8611 170.766 -56.8619 71.3516 GPRESSURE: 2845000 -13.1657 -41.9815 182.581 27.9807 235.832 -43.5431 120.96 -70.1203 106.567 PRESSAVG: 2845000 -11.7351 -12.9674 7.71194 -12.9674 19.4958 8.73709 7.71193 8.73711 -14.9835 GPRESSAVG: 2845000 -11.7069 -13.3587 7.50651 -12.6501 19.4971 8.51442 8.1526 9.07737 -15.2208 TIMING: 2845000 CPU: 7431.74, 0.00265939/step Wall: 7431.74, 0.00265938/step, 5.28553 hours remaining, 206.906250 MB of memory in use. ENERGY: 2845000 629.7803 1813.3478 1857.5802 111.7937 -213357.5658 18280.7304 0.0000 0.0000 34720.4216 -155943.9118 300.5774 -190664.3334 -155848.9346 299.2308 74.3091 109.7444 561342.1041 -2.4076 -2.4769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2845000 WRITING VELOCITIES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2846000 120.936 -60.5199 61.0954 -60.5194 35.8625 110.16 61.0949 110.159 205.751 GPRESSURE: 2846000 194.549 -156.457 85.2414 1.70257 102.919 105.367 39.7534 171.736 176.511 PRESSAVG: 2846000 -11.0255 14.0973 2.57179 14.0973 -5.61708 16.329 2.57176 16.329 13.5334 GPRESSAVG: 2846000 -10.9907 13.6872 2.29485 14.4898 -5.84623 16.1335 2.37103 16.1469 13.6868 TIMING: 2846000 CPU: 7434.3, 0.00256794/step Wall: 7434.3, 0.00256794/step, 5.10306 hours remaining, 206.906250 MB of memory in use. ENERGY: 2846000 627.2937 1862.2414 1831.0951 116.4480 -213117.3374 18370.8476 0.0000 0.0000 34522.3298 -155787.0818 298.8625 -190309.4116 -155687.6619 298.6832 120.8499 157.9928 561516.3909 -1.0364 -1.0500 PRESSURE: 2847000 36.3514 30.0804 -24.0392 30.0781 -342.658 58.4545 -24.039 58.4555 -74.35 GPRESSURE: 2847000 67.307 -21.3888 -142.518 111.268 -302.769 82.9135 46.9127 -19.2017 -55.2872 PRESSAVG: 2847000 -15.6174 -29.3638 -22.7332 -29.3637 -11.0592 28.2746 -22.7332 28.2746 18.8114 GPRESSAVG: 2847000 -15.8843 -28.8037 -22.5859 -29.7689 -10.6422 28.592 -22.5394 28.1622 18.3558 TIMING: 2847000 CPU: 7436.87, 0.00256268/step Wall: 7436.87, 0.00256268/step, 5.09191 hours remaining, 206.906250 MB of memory in use. ENERGY: 2847000 660.1221 1938.1538 1883.2062 109.3117 -213090.6414 18249.0663 0.0000 0.0000 34476.4791 -155774.3021 298.4655 -190250.7812 -155691.0729 299.0869 -126.8855 -96.9165 563531.5709 -2.6217 -2.7236 PRESSURE: 2848000 -32.7595 109.453 37.811 109.453 128.281 -12.6239 37.8109 -12.6253 10.7518 GPRESSURE: 2848000 27.1031 90.7935 91.3835 94.3952 123.497 -56.0421 155.542 -15.9554 45.9102 PRESSAVG: 2848000 -5.25172 -7.81742 5.6129 -7.81743 -18.0832 9.43885 5.61287 9.4389 18.31 GPRESSAVG: 2848000 -5.19967 -8.13608 5.45346 -7.55129 -18.1918 9.61126 5.44638 9.73965 18.3456 TIMING: 2848000 CPU: 7439.43, 0.00256565/step Wall: 7439.43, 0.00256565/step, 5.09708 hours remaining, 206.906250 MB of memory in use. ENERGY: 2848000 633.7109 1892.6501 1845.6059 113.3151 -212871.2240 18163.8812 0.0000 0.0000 34507.7794 -155714.2813 298.7365 -190222.0608 -155622.2720 298.7948 35.4243 65.5036 562775.2231 -1.6749 -1.6819 LDB: ============= START OF LOAD BALANCING ============== 7443.45 LDB: ============== END OF LOAD BALANCING =============== 7443.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7443.45 LDB: ============= START OF LOAD BALANCING ============== 7443.71 LDB: Largest compute 5785 load 0.023142 is 19.3% of average load 0.119675 LDB: Average compute 0.001349 is 1.1% of average load 0.119675 LDB: TIME 7443.71 LOAD: AVG 0.119675 MAX 0.162265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 7443.71 LOAD: AVG 0.119675 MAX 0.162265 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.293 MB LDB: TIME 7443.71 LOAD: AVG 0.119675 MAX 0.162265 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7443.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7443.72 PRESSURE: 2849000 -28.9216 16.3818 -60.5697 16.3821 256.65 13.7371 -60.5692 13.736 43.15 GPRESSURE: 2849000 -36.6012 -8.41577 -106.074 37.2426 294.548 -27.2714 -52.2281 4.43019 95.6952 PRESSAVG: 2849000 -25.5649 12.5708 27.9434 12.5708 24.5157 0.901389 27.9434 0.90143 25.915 GPRESSAVG: 2849000 -25.6527 12.4671 28.5377 12.4361 24.5469 0.841198 27.8675 1.09544 25.9384 TIMING: 2849000 CPU: 7442, 0.00257257/step Wall: 7442, 0.00257257/step, 5.11013 hours remaining, 205.410156 MB of memory in use. ENERGY: 2849000 632.4112 1922.5714 1837.3190 108.8559 -212919.3909 18342.2615 0.0000 0.0000 34487.5467 -155588.4252 298.5613 -190075.9720 -155499.1966 299.8323 90.2928 117.8807 562229.2363 8.2886 8.2775 PRESSURE: 2850000 81.412 15.7289 -201.456 15.7298 -241.862 125.224 -201.457 125.223 -83.4209 GPRESSURE: 2850000 71.6808 25.824 -141.174 21.9451 -214.238 118.787 -210.64 155.961 1.24573 PRESSAVG: 2850000 3.44298 -16.1645 15.3333 -16.1646 3.78625 -1.2085 15.3333 -1.20856 6.9659 GPRESSAVG: 2850000 3.62703 -15.5222 14.9897 -16.3056 3.74291 -1.08939 15.5745 -1.2904 6.94996 TIMING: 2850000 CPU: 7444.57, 0.00256458/step Wall: 7444.57, 0.00256458/step, 5.09353 hours remaining, 205.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2850000 617.5701 1832.7607 1808.9732 95.5486 -212542.4974 17990.5233 0.0000 0.0000 34308.5543 -155888.5672 297.0118 -190197.1214 -155793.8337 298.9510 -81.2904 -47.1039 562405.1988 4.7317 4.7733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2850000 WRITING COORDINATES TO RESTART FILE AT STEP 2850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2851000 -115.394 -29.2531 -204.236 -29.2525 -576.256 -176.755 -204.236 -176.755 -366.741 GPRESSURE: 2851000 -150.752 -32.388 -181.691 46.3166 -492.185 -139.058 -190.588 -127.53 -321.488 PRESSAVG: 2851000 -34.0311 8.81836 6.17573 8.81836 36.1276 5.74063 6.17575 5.74064 -7.88095 GPRESSAVG: 2851000 -34.1698 8.63687 5.81035 8.52015 36.2827 5.60398 6.66483 5.71162 -7.79876 TIMING: 2851000 CPU: 7447.21, 0.00264131/step Wall: 7447.21, 0.00264131/step, 5.24521 hours remaining, 205.738281 MB of memory in use. ENERGY: 2851000 640.7285 1811.1254 1856.7310 102.3870 -212417.6975 17710.3499 0.0000 0.0000 34351.8878 -155944.4879 297.3869 -190296.3757 -155847.5298 298.8021 -352.7971 -321.4748 563611.0742 -1.9282 -1.8953 PRESSURE: 2852000 -252.247 -105.622 122.777 -105.624 -185.327 16.021 122.776 16.021 4.26838 GPRESSURE: 2852000 -219.437 -49.6153 178.217 -19.9956 -159.676 3.42745 145.62 -18.0093 48.3974 PRESSAVG: 2852000 -1.33071 20.6071 -20.9801 20.6071 -19.7217 13.1155 -20.9801 13.1154 23.7125 GPRESSAVG: 2852000 -1.15019 20.6612 -20.3899 21.0258 -19.939 13.6482 -21.3608 12.8462 23.7647 TIMING: 2852000 CPU: 7449.78, 0.00256983/step Wall: 7449.78, 0.00256983/step, 5.10254 hours remaining, 205.738281 MB of memory in use. ENERGY: 2852000 638.4216 1890.1853 1836.0129 115.7655 -212642.1473 17906.2169 0.0000 0.0000 34544.0586 -155711.4866 299.0506 -190255.5452 -155614.0275 299.2267 -144.4355 -110.2384 562545.7851 0.8867 0.8918 LDB: ============= START OF LOAD BALANCING ============== 7453.8 LDB: ============== END OF LOAD BALANCING =============== 7453.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7453.8 LDB: ============= START OF LOAD BALANCING ============== 7454.06 LDB: Largest compute 5797 load 0.022641 is 18.9% of average load 0.119749 LDB: Average compute 0.001344 is 1.1% of average load 0.119749 LDB: TIME 7454.06 LOAD: AVG 0.119749 MAX 0.161479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.047 MB LDB: TIME 7454.06 LOAD: AVG 0.119749 MAX 0.161479 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.047 MB LDB: TIME 7454.06 LOAD: AVG 0.119749 MAX 0.161479 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.047 MB LDB: ============== END OF LOAD BALANCING =============== 7454.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7454.07 PRESSURE: 2853000 -440.056 89.7834 12.9061 89.784 -210.768 -119.888 12.906 -119.89 -208.596 GPRESSURE: 2853000 -400.728 77.8067 42.3831 68.712 -200.221 -140.802 12.0646 -94.786 -156.96 PRESSAVG: 2853000 9.21918 3.70318 -1.49605 3.70322 -25.4392 -0.285208 -1.49604 -0.285247 6.34793 GPRESSAVG: 2853000 8.92362 4.27604 -1.6835 3.21245 -25.2194 -0.75826 -1.63522 -0.41393 6.29653 TIMING: 2853000 CPU: 7452.36, 0.00258262/step Wall: 7452.36, 0.00258262/step, 5.12721 hours remaining, 205.214844 MB of memory in use. ENERGY: 2853000 650.6556 1862.8683 1853.3683 101.4437 -212951.6438 17820.7707 0.0000 0.0000 34554.3222 -156108.2152 299.1394 -190662.5373 -156016.1122 298.7388 -286.4735 -252.6361 561026.4543 -3.2907 -3.3331 PRESSURE: 2854000 5.47008 -14.6951 10.3831 -14.694 -6.61617 151.055 10.383 151.056 -13.8801 GPRESSURE: 2854000 22.8957 -25.2317 62.4098 0.808403 13.2016 117.551 -98.9671 227.065 44.757 PRESSAVG: 2854000 1.27615 20.2658 -4.82671 20.2658 6.15642 22.1098 -4.82675 22.1098 12.1734 GPRESSAVG: 2854000 1.43743 19.893 -5.0395 20.3081 5.87928 21.7021 -5.04953 22.354 12.3098 TIMING: 2854000 CPU: 7454.93, 0.00256321/step Wall: 7454.93, 0.00256321/step, 5.08797 hours remaining, 205.214844 MB of memory in use. ENERGY: 2854000 644.3255 1819.5374 1854.8901 106.7989 -213323.6743 18334.7343 0.0000 0.0000 34499.5221 -156063.8661 298.6650 -190563.3882 -155972.6306 298.0971 -5.0087 26.9514 562543.2770 6.5353 6.5422 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2855000 WRITING COORDINATES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2855000 -1.77509 123.897 12.3076 123.897 -164.524 45.3525 12.308 45.3521 -50.343 GPRESSURE: 2855000 40.2252 97.6605 11.261 76.9591 -204.177 58.1232 21.5036 88.6574 55.1749 PRESSAVG: 2855000 -4.64623 -5.19487 -4.36274 -5.19488 -0.133003 -31.3355 -4.36277 -31.3355 4.36344 GPRESSAVG: 2855000 -4.71289 -5.28526 -4.02088 -4.67383 -0.0817156 -30.858 -4.24164 -31.4974 4.40923 TIMING: 2855000 CPU: 7459.01, 0.00408742/step Wall: 7459.01, 0.00408742/step, 8.1124 hours remaining, 205.429688 MB of memory in use. ENERGY: 2855000 658.4612 1901.1625 1839.2055 98.4337 -213418.6215 18315.3891 0.0000 0.0000 34474.5881 -156131.3816 298.4492 -190605.9697 -156042.9439 297.3466 -72.2139 -36.2589 563522.3758 -0.1386 -0.1285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2855000 WRITING VELOCITIES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2856000 225.708 26.8247 -30.9525 26.8247 160.291 49.2665 -30.9537 49.267 -210.241 GPRESSURE: 2856000 220.273 -21.8816 -11.0101 61.3965 168.183 19.5821 -26.9948 98.8467 -124.813 PRESSAVG: 2856000 6.08532 -26.1335 -14.1919 -26.1335 -1.74199 -27.1449 -14.1919 -27.145 -9.35854 GPRESSAVG: 2856000 6.22437 -25.7011 -14.0374 -26.3705 -1.68592 -27.4296 -14.2825 -27.2079 -9.67435 TIMING: 2856000 CPU: 7461.64, 0.00262204/step Wall: 7461.64, 0.00262204/step, 5.2033 hours remaining, 205.429688 MB of memory in use. ENERGY: 2856000 634.7243 1914.7909 1855.7511 109.0148 -213526.2836 18317.2856 0.0000 0.0000 34424.3629 -156270.3541 298.0144 -190694.7169 -156175.7082 298.1844 58.5861 87.8809 561393.9534 -1.6717 -1.7120 LDB: ============= START OF LOAD BALANCING ============== 7465.66 LDB: ============== END OF LOAD BALANCING =============== 7465.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7465.66 LDB: ============= START OF LOAD BALANCING ============== 7465.92 LDB: Largest compute 5786 load 0.023041 is 19.3% of average load 0.119651 LDB: Average compute 0.001343 is 1.1% of average load 0.119651 LDB: TIME 7465.92 LOAD: AVG 0.119651 MAX 0.162673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 7465.92 LOAD: AVG 0.119651 MAX 0.162673 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: TIME 7465.92 LOAD: AVG 0.119651 MAX 0.162673 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: ============== END OF LOAD BALANCING =============== 7465.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7465.93 PRESSURE: 2857000 -306.913 51.4552 51.5061 51.4552 -6.24407 32.0791 51.506 32.0805 -319.876 GPRESSURE: 2857000 -304.011 69.9986 71.1098 -61.0891 30.3049 74.2037 -25.8993 13.8874 -255.504 PRESSAVG: 2857000 -10.9311 3.90959 -4.08969 3.90956 29.4372 -11.1997 -4.08965 -11.1997 -7.94559 GPRESSAVG: 2857000 -11.0022 3.58638 -4.02434 3.69439 29.6919 -11.0009 -3.99464 -10.8294 -7.98685 TIMING: 2857000 CPU: 7464.21, 0.00257868/step Wall: 7464.21, 0.00257868/step, 5.11654 hours remaining, 207.101562 MB of memory in use. ENERGY: 2857000 623.4872 1933.5248 1856.7399 95.4298 -212459.5970 17725.6171 0.0000 0.0000 34498.4892 -155726.3090 298.6561 -190224.7982 -155631.3426 298.3278 -211.0109 -176.4033 561719.5312 3.5201 3.5676 PRESSURE: 2858000 211.937 14.9056 -26.6618 14.9061 -41.3032 91.4979 -26.6623 91.4981 75.6072 GPRESSURE: 2858000 295.458 59.1386 52.1252 24.1158 -58.8439 106.045 -59.7393 94.7638 98.4084 PRESSAVG: 2858000 30.2054 43.5134 22.9665 43.5134 13.3017 1.49155 22.9665 1.49151 -37.3541 GPRESSAVG: 2858000 30.0984 43.2601 22.9243 43.8094 13.1491 0.915688 22.6975 1.80952 -37.0685 TIMING: 2858000 CPU: 7466.77, 0.00255783/step Wall: 7466.77, 0.00255783/step, 5.07445 hours remaining, 207.277344 MB of memory in use. ENERGY: 2858000 639.4023 1870.7215 1848.0966 103.5413 -212892.6471 18220.6441 0.0000 0.0000 34503.6654 -155706.5758 298.7009 -190210.2412 -155608.3345 299.9483 82.0805 111.6742 561270.4858 2.0510 2.0597 PRESSURE: 2859000 97.3786 -120.675 6.44043 -120.675 104.869 -71.0512 6.44094 -71.0507 -87.6651 GPRESSURE: 2859000 68.5178 -93.1054 -51.2512 -112.118 151.31 -10.9351 21.8781 -94.0024 -3.68894 PRESSAVG: 2859000 33.7452 -21.5499 6.86441 -21.5499 -7.74986 -0.0227693 6.8644 -0.0228003 -30.3513 GPRESSAVG: 2859000 33.8943 -21.6744 6.54997 -21.8571 -7.83941 0.572293 7.24141 -0.349173 -30.3256 TIMING: 2859000 CPU: 7469.33, 0.00256174/step Wall: 7469.33, 0.00256174/step, 5.08149 hours remaining, 207.277344 MB of memory in use. ENERGY: 2859000 631.0743 1947.4550 1828.6792 96.5134 -212775.2270 18266.6657 0.0000 0.0000 34456.9389 -155547.9007 298.2964 -190004.8395 -155450.1396 299.5152 38.1941 72.0462 563334.9507 -1.4520 -1.4236 PRESSURE: 2860000 -491.204 -3.59632 -109.022 -3.59677 -205.126 97.8895 -109.023 97.8903 -100.33 GPRESSURE: 2860000 -440.579 -65.4331 -142.089 -1.7481 -178.342 130.604 -65.9045 74.4782 -93.0117 PRESSAVG: 2860000 -5.27577 -0.256143 7.82705 -0.256174 1.04384 -1.31974 7.82708 -1.31977 5.01417 GPRESSAVG: 2860000 -5.4083 -0.107451 8.61116 0.0438125 1.16626 -1.31789 7.11831 -1.62757 5.14645 TIMING: 2860000 CPU: 7471.89, 0.00255555/step Wall: 7471.89, 0.00255555/step, 5.06851 hours remaining, 207.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860000 630.9367 1913.4945 1871.9982 98.7225 -212409.6072 17701.1755 0.0000 0.0000 34347.1479 -155846.1319 297.3459 -190193.2797 -155750.3299 299.8703 -265.5532 -237.3109 563669.1364 0.2607 0.3015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2860000 WRITING COORDINATES TO RESTART FILE AT STEP 2860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7475.98 LDB: ============== END OF LOAD BALANCING =============== 7475.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7475.98 LDB: ============= START OF LOAD BALANCING ============== 7476.24 LDB: Largest compute 5797 load 0.022987 is 19.2% of average load 0.119690 LDB: Average compute 0.001345 is 1.1% of average load 0.119690 LDB: TIME 7476.24 LOAD: AVG 0.11969 MAX 0.165913 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.941 MB LDB: TIME 7476.24 LOAD: AVG 0.11969 MAX 0.165913 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.141 MB LDB: TIME 7476.24 LOAD: AVG 0.11969 MAX 0.165913 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.141 MB LDB: ============== END OF LOAD BALANCING =============== 7476.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7476.25 PRESSURE: 2861000 27.7654 -104.339 -68.2393 -104.339 121.425 239.164 -68.2391 239.163 1.90321 GPRESSURE: 2861000 81.525 -133.289 -85.3334 -90.4758 143.194 216.063 -60.472 165.571 20.69 PRESSAVG: 2861000 -10.0863 7.16127 -25.6652 7.16129 3.24604 -9.90186 -25.6653 -9.90183 4.37424 GPRESSAVG: 2861000 -10.1267 6.82979 -26.1121 7.00149 3.34633 -9.25183 -25.5368 -9.48772 4.37806 TIMING: 2861000 CPU: 7474.54, 0.00265219/step Wall: 7474.54, 0.00265219/step, 5.25943 hours remaining, 205.417969 MB of memory in use. ENERGY: 2861000 632.7798 1938.4264 1844.1870 101.7980 -212759.9101 18266.7092 0.0000 0.0000 34393.3192 -155582.6905 297.7456 -189976.0097 -155481.6354 299.0868 50.3646 81.8029 563281.0060 -0.8220 -0.8008 PRESSURE: 2862000 7.20186 -57.6157 -59.6412 -57.6172 -239.693 55.8187 -59.6422 55.8199 -318.988 GPRESSURE: 2862000 21.1495 -55.172 -79.736 -47.8204 -211.482 91.4571 13.6565 -24.7219 -252.755 PRESSAVG: 2862000 -3.83437 -28.1712 2.14351 -28.1713 15.1587 9.76501 2.14354 9.76501 -5.62424 GPRESSAVG: 2862000 -3.91746 -27.7166 2.15294 -28.1734 15.0822 9.23018 2.67786 9.59983 -5.56476 TIMING: 2862000 CPU: 7477.11, 0.00256487/step Wall: 7477.11, 0.00256487/step, 5.08556 hours remaining, 205.417969 MB of memory in use. ENERGY: 2862000 609.6123 1865.8156 1844.4945 115.3668 -212593.8183 17978.8745 0.0000 0.0000 34532.6070 -155647.0476 298.9514 -190179.6546 -155550.2623 299.6376 -183.8266 -147.6959 562564.5760 1.9000 1.8667 PRESSURE: 2863000 86.8529 92.2489 -49.4863 92.2491 90.9277 -84.065 -49.4854 -84.0663 -212.525 GPRESSURE: 2863000 99.4656 76.542 -1.22302 137.465 109.141 -21.0163 -83.1227 -51.3818 -134.152 PRESSAVG: 2863000 -1.65435 -54.5787 -35.8531 -54.5787 -5.032 15.4002 -35.8531 15.4002 6.47426 GPRESSAVG: 2863000 -1.78444 -54.5973 -35.8555 -54.5839 -4.75148 15.9433 -36.2202 15.5932 6.39766 TIMING: 2863000 CPU: 7479.68, 0.00257059/step Wall: 7479.68, 0.00257059/step, 5.09619 hours remaining, 205.429688 MB of memory in use. ENERGY: 2863000 596.5416 1820.2179 1850.5992 100.1563 -213134.0794 18274.7337 0.0000 0.0000 34499.5179 -155992.3128 298.6650 -190491.8307 -155899.1619 299.0787 -11.5816 24.8180 562607.1672 -0.0707 -0.0461 PRESSURE: 2864000 -34.5475 108.262 -46.1803 108.262 -239.471 166.913 -46.181 166.914 -110.168 GPRESSURE: 2864000 -56.6885 132.629 -53.2965 126.064 -157.755 212.322 -43.9995 72.1172 -63.5373 PRESSAVG: 2864000 0.0280853 2.6694 28.1825 2.66939 8.00413 -20.8136 28.1825 -20.8136 -11.2685 GPRESSAVG: 2864000 -0.00951103 2.75033 27.823 2.41131 8.23589 -20.8791 28.4708 -21.2333 -11.1801 TIMING: 2864000 CPU: 7482.25, 0.0025716/step Wall: 7482.25, 0.0025716/step, 5.09747 hours remaining, 205.429688 MB of memory in use. ENERGY: 2864000 639.7225 1904.7973 1833.6741 101.8891 -212794.8627 18047.9363 0.0000 0.0000 34501.1077 -155765.7355 298.6787 -190266.8432 -155679.5210 298.9885 -128.0620 -92.6602 562985.4872 -1.0788 -0.9846 LDB: ============= START OF LOAD BALANCING ============== 7486.27 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7486.27 LDB: =============== DONE WITH MIGRATION ================ 7486.27 LDB: ============= START OF LOAD BALANCING ============== 7486.53 LDB: Largest compute 5785 load 0.023307 is 19.5% of average load 0.119687 LDB: Average compute 0.001353 is 1.1% of average load 0.119687 LDB: TIME 7486.53 LOAD: AVG 0.119687 MAX 0.16309 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.129 MB LDB: TIME 7486.53 LOAD: AVG 0.119687 MAX 0.16309 PROXIES: TOTAL 1089 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.199 MB LDB: TIME 7486.53 LOAD: AVG 0.119687 MAX 0.16309 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.199 MB LDB: ============== END OF LOAD BALANCING =============== 7486.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7486.54 WRITING VELOCITIES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2865000 WRITING COORDINATES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2865000 185.423 172.355 177.478 172.356 150.948 -80.1185 177.478 -80.1189 -29.9192 GPRESSURE: 2865000 218.437 35.2832 185.163 213.318 225.947 -138.974 136.511 48.8286 -29.907 PRESSAVG: 2865000 -33.8822 8.02597 2.64216 8.02593 13.6952 -7.10617 2.6422 -7.1062 35.8795 GPRESSAVG: 2865000 -33.5625 7.90553 2.68278 8.19743 13.499 -6.79869 2.35654 -7.21569 35.6662 TIMING: 2865000 CPU: 7484.86, 0.00260859/step Wall: 7484.86, 0.00260859/step, 5.17007 hours remaining, 206.183594 MB of memory in use. ENERGY: 2865000 636.2858 1860.2019 1854.4166 101.0025 -213138.5461 18504.2739 0.0000 0.0000 34430.0136 -155752.3517 298.0633 -190182.3653 -155650.1284 298.9691 102.1505 138.1593 563957.1518 5.2308 5.2009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2865000 PRESSURE: 2866000 30.5189 230.077 185.482 230.079 27.9079 123.046 185.481 123.043 -168.177 GPRESSURE: 2866000 57.9821 182.342 141.612 145.001 54.8279 117.426 198.994 134.259 -133.718 PRESSAVG: 2866000 22.653 18.0466 7.15726 18.0466 66.1034 -12.7928 7.15728 -12.7928 -80.6185 GPRESSAVG: 2866000 22.6712 18.0982 7.26567 17.4309 66.1474 -12.8841 7.16046 -12.8117 -80.6289 TIMING: 2866000 CPU: 7487.42, 0.00256356/step Wall: 7487.42, 0.00256356/step, 5.08013 hours remaining, 206.183594 MB of memory in use. ENERGY: 2866000 642.9872 1904.0837 1843.8719 108.6586 -212893.5894 18247.1889 0.0000 0.0000 34669.7824 -155477.0166 300.1390 -190146.7990 -155384.4947 299.0194 -36.5835 -6.9694 563618.9464 2.7126 2.7299 PRESSURE: 2867000 -137.729 3.59165 -106.833 3.58964 -70.2122 14.1718 -106.834 14.1719 -285.363 GPRESSURE: 2867000 -99.0356 -21.1873 -59.2091 -8.96974 -40.6017 -34.8333 -75.3712 23.8441 -274.649 PRESSAVG: 2867000 -27.2075 6.09043 14.1621 6.09044 42.2083 5.83335 14.1621 5.8333 4.37445 GPRESSAVG: 2867000 -27.2841 5.66974 14.1157 6.62127 42.1596 5.4554 13.9806 6.2613 4.25997 TIMING: 2867000 CPU: 7489.98, 0.00256282/step Wall: 7489.98, 0.00256282/step, 5.07795 hours remaining, 206.183594 MB of memory in use. ENERGY: 2867000 645.1262 1810.8167 1856.6217 98.1884 -212611.7702 17902.8411 0.0000 0.0000 34520.9779 -155777.1982 298.8508 -190298.1761 -155678.8747 299.5676 -164.4348 -138.0953 562706.4602 6.4584 6.3785 PRESSURE: 2868000 -69.1706 117.841 158.167 117.843 -79.0838 48.2362 158.167 48.2359 -13.508 GPRESSURE: 2868000 -66.3603 165.071 107.313 71.1293 -72.079 -7.25167 151.556 131.537 69.4179 PRESSAVG: 2868000 18.9207 25.635 -0.415894 25.635 1.25186 8.51579 -0.415901 8.51577 -1.82556 GPRESSAVG: 2868000 19.2813 25.3354 -0.444794 25.5998 1.15234 8.66663 -0.546598 8.11802 -2.09378 TIMING: 2868000 CPU: 7492.55, 0.00256832/step Wall: 7492.55, 0.00256832/step, 5.08812 hours remaining, 206.183594 MB of memory in use. ENERGY: 2868000 607.4953 1879.7609 1842.6229 103.7466 -212581.4786 17962.5497 0.0000 0.0000 34738.4977 -155446.8055 300.7338 -190185.3032 -155350.7819 299.7188 -53.9208 -23.0072 563513.7240 6.1157 6.1133 LDB: ============= START OF LOAD BALANCING ============== 7496.58 LDB: ============== END OF LOAD BALANCING =============== 7496.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7496.58 LDB: ============= START OF LOAD BALANCING ============== 7496.84 LDB: Largest compute 5785 load 0.023837 is 19.9% of average load 0.119761 LDB: Average compute 0.001346 is 1.1% of average load 0.119761 LDB: TIME 7496.84 LOAD: AVG 0.119761 MAX 0.165871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.832 MB LDB: TIME 7496.84 LOAD: AVG 0.119761 MAX 0.165871 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.836 MB LDB: TIME 7496.84 LOAD: AVG 0.119761 MAX 0.165871 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7496.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7496.85 PRESSURE: 2869000 -331.069 120.625 1.24775 120.626 -214.231 -109.717 1.24875 -109.717 -81.9276 GPRESSURE: 2869000 -269.114 130.54 19.1105 160.905 -179.787 -89.6464 11.19 -148.343 -72.8821 PRESSAVG: 2869000 3.22468 2.98451 38.8552 2.98455 -19.1442 1.38912 38.8552 1.38908 42.9191 GPRESSAVG: 2869000 2.7048 3.55085 38.8115 2.64836 -18.9577 1.88153 39.2776 1.54774 43.2746 TIMING: 2869000 CPU: 7495.14, 0.00258803/step Wall: 7495.14, 0.00258803/step, 5.12645 hours remaining, 205.214844 MB of memory in use. ENERGY: 2869000 643.2012 1898.4366 1848.8306 105.2503 -212477.1757 17822.8381 0.0000 0.0000 34635.3782 -155523.2408 299.8411 -190158.6190 -155429.5410 300.0415 -209.0761 -173.9276 563008.7433 8.9999 9.0072 PRESSURE: 2870000 -279.982 -133.639 189.793 -133.639 -62.4707 -111.951 189.793 -111.95 28.7906 GPRESSURE: 2870000 -301.422 -179.943 231.015 -139.413 -15.7883 10.9782 222.404 -199.538 92.6416 PRESSAVG: 2870000 6.8815 -14.4412 13.9238 -14.4412 -13.219 -4.95041 13.9238 -4.95039 5.86739 GPRESSAVG: 2870000 6.79537 -14.2848 13.4564 -14.0784 -12.8458 -5.32796 14.2472 -4.8936 5.46382 TIMING: 2870000 CPU: 7497.71, 0.00257042/step Wall: 7497.71, 0.00257042/step, 5.09087 hours remaining, 205.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870000 665.6077 1895.2744 1837.5092 114.4207 -212738.9564 17964.5585 0.0000 0.0000 34514.4916 -155747.0944 298.7946 -190261.5860 -155658.3452 299.7373 -104.5542 -74.8563 562444.6364 -0.1567 -0.1955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2870000 WRITING COORDINATES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2871000 -441.358 57.9267 45.7223 57.9268 -401.792 158.189 45.7219 158.188 -138.111 GPRESSURE: 2871000 -396.598 59.9414 117.938 65.4666 -360.519 192.719 34.35 133.158 -115.874 PRESSAVG: 2871000 24.5804 -0.580302 -30.6688 -0.580276 5.25015 14.0413 -30.6688 14.0413 -19.2314 GPRESSAVG: 2871000 24.7065 -0.661135 -30.4378 -0.777983 5.15067 14.0298 -31.32 14.1287 -19.1163 TIMING: 2871000 CPU: 7500.29, 0.00258118/step Wall: 7500.29, 0.00258118/step, 5.11146 hours remaining, 205.214844 MB of memory in use. ENERGY: 2871000 709.0529 1888.8328 1827.9685 117.5471 -212622.3386 17867.9211 0.0000 0.0000 34458.8021 -155752.2143 298.3125 -190211.0163 -155659.1212 299.2300 -327.0870 -290.9969 562306.5690 3.5330 3.5803 PRESSURE: 2872000 -135.607 1.0016 95.5705 1.00136 95.7918 11.5735 95.5709 11.5736 2.25858 GPRESSURE: 2872000 -90.4836 -81.0254 127.452 78.2644 68.8082 15.364 59.7624 30.5553 87.598 PRESSAVG: 2872000 28.1958 -24.8632 -0.954005 -24.8633 -39.6525 22.3687 -0.954038 22.3687 15.6494 GPRESSAVG: 2872000 28.2971 -24.5779 -0.728026 -25.0934 -39.7895 22.3218 -0.86981 22.2175 15.9775 TIMING: 2872000 CPU: 7502.85, 0.00255862/step Wall: 7502.85, 0.00255862/step, 5.06607 hours remaining, 205.226562 MB of memory in use. ENERGY: 2872000 672.9655 1870.1792 1851.3553 111.7876 -212860.7563 18153.0071 0.0000 0.0000 34526.3207 -155675.1409 298.8970 -190201.4616 -155578.1210 299.2556 -12.5189 21.9742 561524.6117 1.3976 1.4950 LDB: ============= START OF LOAD BALANCING ============== 7506.87 LDB: ============== END OF LOAD BALANCING =============== 7506.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7506.87 LDB: ============= START OF LOAD BALANCING ============== 7507.13 LDB: Largest compute 5785 load 0.022495 is 18.8% of average load 0.119751 LDB: Average compute 0.001339 is 1.1% of average load 0.119751 LDB: TIME 7507.13 LOAD: AVG 0.119751 MAX 0.162661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.051 MB LDB: TIME 7507.13 LOAD: AVG 0.119751 MAX 0.162661 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 7507.13 LOAD: AVG 0.119751 MAX 0.162661 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7507.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7507.14 PRESSURE: 2873000 133.837 80.2931 -72.9813 80.2946 92.3341 -146.707 -72.9806 -146.707 137.756 GPRESSURE: 2873000 186.327 92.8429 -17.6205 172.523 129.681 -141.591 -228.421 -168.221 143.267 PRESSAVG: 2873000 -4.80228 2.18121 10.8041 2.18119 1.82478 -2.02234 10.8041 -2.0223 -3.70631 GPRESSAVG: 2873000 -4.78764 2.25703 10.8451 2.45355 1.73579 -2.05061 10.8617 -2.49093 -3.73471 TIMING: 2873000 CPU: 7505.43, 0.00257612/step Wall: 7505.43, 0.00257612/step, 5.1 hours remaining, 206.101562 MB of memory in use. ENERGY: 2873000 624.3113 1915.8239 1846.4725 105.7062 -212805.1989 18288.4009 0.0000 0.0000 34261.6857 -155762.7983 296.6060 -190024.4840 -155676.7704 298.8537 121.3091 153.0918 561392.4450 -2.2279 -2.2622 PRESSURE: 2874000 -87.6868 -11.1705 16.9394 -11.171 130.333 80.9955 16.9394 80.9954 -0.477534 GPRESSURE: 2874000 -29.9142 -19.6265 -59.8082 31.8201 137.773 73.6668 112.235 12.0192 23.535 PRESSAVG: 2874000 -32.3918 -21.8713 -11.9676 -21.8713 20.0933 5.62013 -11.9677 5.62016 12.7681 GPRESSAVG: 2874000 -32.1984 -21.9625 -12.29 -21.8466 20.1869 5.75346 -11.9947 5.83638 12.3061 TIMING: 2874000 CPU: 7507.99, 0.00256477/step Wall: 7507.99, 0.00256477/step, 5.07682 hours remaining, 206.101562 MB of memory in use. ENERGY: 2874000 637.2170 1956.0383 1861.9594 113.7899 -212715.4971 18010.2911 0.0000 0.0000 34595.2159 -155540.9857 299.4934 -190136.2015 -155451.2922 299.1243 14.0561 43.7978 561735.3387 0.1565 0.0982 PRESSURE: 2875000 -96.9513 -62.9786 -36.9398 -62.9785 -188.332 -133.212 -36.9401 -133.213 -175.016 GPRESSURE: 2875000 -92.7169 -47.0678 -9.46403 -59.4806 -132.666 -154.867 -123.933 -159.764 -131.414 PRESSAVG: 2875000 1.09679 19.5295 -5.74779 19.5296 -6.36881 0.308566 -5.74781 0.308599 16.9674 GPRESSAVG: 2875000 0.943473 19.8003 -5.53479 19.0992 -6.61628 0.577774 -5.87846 0.501427 17.1708 TIMING: 2875000 CPU: 7510.55, 0.00255709/step Wall: 7510.55, 0.00255709/step, 5.0609 hours remaining, 206.304688 MB of memory in use. ENERGY: 2875000 648.7859 1866.3817 1856.1001 109.2640 -213060.7021 18018.1945 0.0000 0.0000 34426.9603 -156135.0157 298.0368 -190561.9760 -156040.0910 298.5988 -153.4329 -118.9322 562554.9979 3.8985 3.8327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2875000 WRITING COORDINATES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2876000 -103.863 157.478 32.1542 157.478 -53.5492 -10.5948 32.1556 -10.595 4.58009 GPRESSURE: 2876000 -115.114 147.737 18.5926 188.582 15.9221 -72.4431 71.7711 0.910109 34.5027 PRESSAVG: 2876000 26.7649 -14.6619 -4.47647 -14.6619 13.1488 5.28734 -4.47644 5.28734 -51.4671 GPRESSAVG: 2876000 26.5476 -14.3079 -4.50149 -14.4537 12.9713 5.1481 -4.34488 5.14838 -51.3645 TIMING: 2876000 CPU: 7513.18, 0.00262779/step Wall: 7513.18, 0.00262779/step, 5.20011 hours remaining, 206.304688 MB of memory in use. ENERGY: 2876000 586.1770 1926.9263 1831.1682 116.1365 -213064.4932 18131.6885 0.0000 0.0000 34452.1269 -156020.2698 298.2547 -190472.3966 -155926.3869 298.0705 -50.9439 -21.5630 563552.5345 -3.8511 -3.9485 LDB: ============= START OF LOAD BALANCING ============== 7517.19 LDB: ============== END OF LOAD BALANCING =============== 7517.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7517.2 LDB: ============= START OF LOAD BALANCING ============== 7517.45 LDB: Largest compute 5797 load 0.023421 is 19.6% of average load 0.119614 LDB: Average compute 0.001349 is 1.1% of average load 0.119614 LDB: TIME 7517.46 LOAD: AVG 0.119614 MAX 0.162054 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.156 MB LDB: TIME 7517.46 LOAD: AVG 0.119614 MAX 0.162054 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.277 MB LDB: TIME 7517.46 LOAD: AVG 0.119614 MAX 0.162054 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.277 MB LDB: ============== END OF LOAD BALANCING =============== 7517.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7517.46 PRESSURE: 2877000 39.3484 63.8039 -4.02668 63.8032 -67.8257 116.877 -4.02734 116.878 116.719 GPRESSURE: 2877000 19.8033 25.7161 -20.6074 104.935 9.40396 130.125 -10.7446 75.1836 168.718 PRESSAVG: 2877000 22.4613 25.5376 4.22137 25.5377 -28.5322 -13.2065 4.2214 -13.2065 -2.23099 GPRESSAVG: 2877000 22.6428 24.8828 4.1762 25.6123 -27.9906 -13.0199 4.27623 -13.4761 -2.62799 TIMING: 2877000 CPU: 7515.75, 0.00257399/step Wall: 7515.75, 0.00257399/step, 5.09292 hours remaining, 206.710938 MB of memory in use. ENERGY: 2877000 642.6811 1901.4078 1863.4429 102.6888 -213291.8433 18357.9432 0.0000 0.0000 34442.1546 -155981.5249 298.1684 -190423.6795 -155893.6641 297.9725 29.4139 65.9751 563032.8425 -2.7673 -2.6586 PRESSURE: 2878000 159.304 62.501 164.523 62.5013 195.413 -17.1389 164.524 -17.1405 -94.8075 GPRESSURE: 2878000 218.625 19.9454 182.998 109.119 170.105 -13.7905 91.1701 39.6066 -20.4957 PRESSAVG: 2878000 11.4137 -10.7237 2.26017 -10.7237 -3.81286 -28.7533 2.26016 -28.7533 -10.168 GPRESSAVG: 2878000 11.4572 -10.0061 2.2859 -10.8334 -4.34396 -29.0387 2.57483 -28.5909 -9.89812 TIMING: 2878000 CPU: 7518.31, 0.00255982/step Wall: 7518.31, 0.00255982/step, 5.06417 hours remaining, 206.710938 MB of memory in use. ENERGY: 2878000 651.7603 1869.8558 1850.5667 115.2500 -213102.5534 18365.7856 0.0000 0.0000 34467.1867 -155782.1484 298.3851 -190249.3351 -155686.0214 298.3814 86.6368 122.7448 561884.3622 -0.8557 -0.9283 PRESSURE: 2879000 352.037 -7.34916 -76.3854 -7.34852 80.0452 -78.2965 -76.3858 -78.2973 -54.846 GPRESSURE: 2879000 449.911 5.74584 -47.5119 -26.3743 88.3241 -100.134 -117.627 -77.1835 -59.9854 PRESSAVG: 2879000 -13.7318 0.287231 -26.0198 0.287193 40.9399 -9.62484 -26.0198 -9.62481 -29.8216 GPRESSAVG: 2879000 -13.9721 -0.0101404 -26.121 0.518794 40.8909 -9.31802 -25.7627 -9.42918 -29.7791 TIMING: 2879000 CPU: 7520.86, 0.0025546/step Wall: 7520.86, 0.0025546/step, 5.05315 hours remaining, 206.710938 MB of memory in use. ENERGY: 2879000 665.6602 1910.2973 1808.8913 88.5933 -213097.7055 18383.1118 0.0000 0.0000 34416.6728 -155824.4789 297.9478 -190241.1517 -155731.0327 299.2279 125.7453 159.4167 561125.0236 -0.8712 -0.9534 PRESSURE: 2880000 -3.1577 -28.1909 -98.3969 -28.1912 -84.5473 -1.03092 -98.397 -1.02893 131.144 GPRESSURE: 2880000 46.2357 -100.129 -177.463 27.4665 -9.94915 -48.9174 -103.791 -5.16452 124.24 PRESSAVG: 2880000 43.3312 -33.3367 -3.53943 -33.3366 -5.43746 -10.1552 -3.53945 -10.1552 -29.8214 GPRESSAVG: 2880000 43.4491 -33.2307 -3.12174 -33.0951 -5.40138 -10.298 -4.0233 -10.3677 -29.8477 TIMING: 2880000 CPU: 7523.43, 0.00256333/step Wall: 7523.43, 0.00256333/step, 5.06969 hours remaining, 206.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880000 643.9065 1965.8417 1827.8140 105.8060 -213000.7285 18225.4510 0.0000 0.0000 34424.1196 -155807.7896 298.0122 -190231.9092 -155714.4268 298.7436 14.4798 53.5088 560685.4843 2.6908 2.7333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2880000 WRITING COORDINATES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7527.54 LDB: ============== END OF LOAD BALANCING =============== 7527.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7527.54 LDB: ============= START OF LOAD BALANCING ============== 7527.8 LDB: Largest compute 5786 load 0.023436 is 19.6% of average load 0.119641 LDB: Average compute 0.001343 is 1.1% of average load 0.119641 LDB: TIME 7527.8 LOAD: AVG 0.119641 MAX 0.164357 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 7527.8 LOAD: AVG 0.119641 MAX 0.164357 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.91 MB LDB: TIME 7527.8 LOAD: AVG 0.119641 MAX 0.164357 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7527.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7527.81 PRESSURE: 2881000 39.5087 16.3091 -81.0518 16.3088 30.4977 -89.5446 -81.0513 -89.5452 -210.193 GPRESSURE: 2881000 52.6186 45.1982 4.77436 -80.1068 91.4757 -82.3834 -140.422 -79.9618 -190.525 PRESSAVG: 2881000 -18.1835 -11.5868 -2.30982 -11.5868 0.875523 3.88051 -2.30982 3.88053 -1.26916 GPRESSAVG: 2881000 -18.3074 -11.8523 -2.13287 -11.8141 0.623405 3.90708 -2.25215 4.18404 -1.30027 TIMING: 2881000 CPU: 7526.1, 0.00266909/step Wall: 7526.1, 0.00266909/step, 5.27812 hours remaining, 205.156250 MB of memory in use. ENERGY: 2881000 619.4815 1858.3414 1845.5621 107.6783 -213010.9622 18017.4313 0.0000 0.0000 34990.8801 -155571.5876 302.9187 -190562.4677 -155474.8606 299.2770 -46.7289 -15.4768 561426.3691 -6.1924 -6.3281 PRESSURE: 2882000 150.291 116.108 -83.0926 116.109 -120.719 8.7921 -83.0914 8.7916 -55.477 GPRESSURE: 2882000 139.391 55.0787 -159.849 108.802 -50.3644 -18.3046 -2.44054 15.2434 -17.3077 PRESSAVG: 2882000 9.43298 6.80576 9.98274 6.80582 -2.7743 4.43633 9.98275 4.43631 4.32313 GPRESSAVG: 2882000 9.55901 6.65737 9.88211 6.85156 -2.86408 4.56983 9.80115 4.1497 4.41725 TIMING: 2882000 CPU: 7528.66, 0.00256034/step Wall: 7528.66, 0.00256034/step, 5.06237 hours remaining, 205.359375 MB of memory in use. ENERGY: 2882000 615.0458 1935.0009 1842.0798 107.3979 -212950.4974 18202.7697 0.0000 0.0000 34559.7992 -155688.4042 299.1868 -190248.2035 -155603.7066 299.3541 -8.6351 23.9061 562281.7705 3.6606 3.7041 PRESSURE: 2883000 104.012 -124.52 -88.2426 -124.518 371.214 -92.0487 -88.2421 -92.049 75.1558 GPRESSURE: 2883000 144.979 -194.26 -133.587 -59.5072 338.331 -60.9419 -63.746 -67.0046 171.764 PRESSAVG: 2883000 19.2099 12.3057 -27.7239 12.3057 19.3079 -8.21494 -27.7239 -8.21495 -31.1436 GPRESSAVG: 2883000 19.1689 12.7784 -27.7891 12.0571 19.6264 -8.26172 -27.4724 -8.17428 -31.1596 TIMING: 2883000 CPU: 7531.23, 0.00256883/step Wall: 7531.23, 0.00256883/step, 5.07844 hours remaining, 205.359375 MB of memory in use. ENERGY: 2883000 642.6892 1914.8922 1835.1795 111.5054 -212936.9099 18258.8841 0.0000 0.0000 34536.2077 -155637.5517 298.9826 -190173.7594 -155548.7442 299.3034 183.4606 218.3582 560064.6202 2.4580 2.5452 PRESSURE: 2884000 -11.5974 -125.521 -44.6208 -125.522 -43.6911 78.7922 -44.6208 78.7908 210.654 GPRESSURE: 2884000 -0.691813 -112.242 26.3674 -187.525 -32.4501 37.0454 -57.3215 159.56 282.021 PRESSAVG: 2884000 -11.0902 8.35495 7.74237 8.35494 -33.5397 -9.65291 7.74239 -9.65289 43.8959 GPRESSAVG: 2884000 -11.333 8.18927 7.57369 8.75846 -33.5378 -9.82011 8.11933 -9.42275 44.156 TIMING: 2884000 CPU: 7533.8, 0.00257149/step Wall: 7533.8, 0.00257149/step, 5.08298 hours remaining, 205.359375 MB of memory in use. ENERGY: 2884000 652.2972 1875.3409 1834.3860 104.8502 -212942.3774 18259.5539 0.0000 0.0000 34430.7206 -155785.2285 298.0694 -190215.9492 -155691.8629 299.0688 51.7886 82.9595 561094.8578 -0.2447 -0.2383 LDB: ============= START OF LOAD BALANCING ============== 7537.82 LDB: ============== END OF LOAD BALANCING =============== 7537.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7537.82 LDB: ============= START OF LOAD BALANCING ============== 7538.08 LDB: Largest compute 5786 load 0.024668 is 20.6% of average load 0.119688 LDB: Average compute 0.001352 is 1.1% of average load 0.119688 LDB: TIME 7538.08 LOAD: AVG 0.119688 MAX 0.162706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.805 MB LDB: TIME 7538.08 LOAD: AVG 0.119688 MAX 0.162706 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.012 MB LDB: TIME 7538.08 LOAD: AVG 0.119688 MAX 0.162706 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7538.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7538.09 WRITING VELOCITIES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2885000 130.159 56.2266 -22.4488 56.2266 137.289 -103.689 -22.4488 -103.69 -230.1 GPRESSURE: 2885000 178.923 92.2795 5.15256 54.601 139.469 -30.3614 -26.1081 -122.127 -187.393 PRESSAVG: 2885000 10.9252 -14.5761 4.92693 -14.576 -20.9157 2.63194 4.92695 2.632 15.8921 GPRESSAVG: 2885000 10.8528 -14.5738 5.06195 -14.4891 -20.7118 2.66381 4.85092 2.04025 16.0002 TIMING: 2885000 CPU: 7536.39, 0.00259021/step Wall: 7536.39, 0.00259021/step, 5.11927 hours remaining, 206.585938 MB of memory in use. ENERGY: 2885000 638.1812 1809.8216 1849.8379 109.3007 -212828.7557 18236.9279 0.0000 0.0000 34506.3788 -155678.3077 298.7244 -190184.6865 -155586.8502 298.9889 12.4492 43.6665 562154.6036 1.9672 2.0471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2885000 WRITING COORDINATES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2886000 -288.398 -164.857 -91.8537 -164.857 -90.1482 42.1937 -91.8539 42.1939 -77.5683 GPRESSURE: 2886000 -241.723 -84.0643 -124.67 -259.095 -41.9877 83.3239 -62.647 68.9514 -81.0109 PRESSAVG: 2886000 -48.7497 -28.3669 -23.5311 -28.3669 26.9907 -17.0309 -23.5311 -17.0309 35.5395 GPRESSAVG: 2886000 -48.7828 -28.4552 -23.3585 -28.1289 26.7106 -17.1411 -23.5346 -16.8127 35.5706 TIMING: 2886000 CPU: 7538.98, 0.00259009/step Wall: 7538.98, 0.00259009/step, 5.1183 hours remaining, 206.585938 MB of memory in use. ENERGY: 2886000 620.9813 1879.1119 1879.5399 122.4603 -212874.0209 17929.5242 0.0000 0.0000 34597.7000 -155844.7033 299.5149 -190442.4033 -155749.2892 298.7180 -152.0381 -121.5738 562574.9184 4.5935 4.4994 PRESSURE: 2887000 20.3708 -141.464 80.6826 -141.463 302.845 -159.011 80.6814 -159.011 99.7721 GPRESSURE: 2887000 71.936 -139.856 -53.9532 -157.481 364.41 -6.12557 157.566 -206.588 89.5237 PRESSAVG: 2887000 12.1242 -16.3944 -23.2181 -16.3944 15.3607 -10.8697 -23.2181 -10.8697 -37.2132 GPRESSAVG: 2887000 12.3253 -15.8624 -23.4226 -16.6033 15.4396 -10.5304 -23.0165 -10.7459 -37.4429 TIMING: 2887000 CPU: 7541.54, 0.00256176/step Wall: 7541.54, 0.00256176/step, 5.06161 hours remaining, 206.585938 MB of memory in use. ENERGY: 2887000 619.4652 1850.1282 1883.5302 96.2943 -212877.1321 18349.4318 0.0000 0.0000 34422.7179 -155655.5645 298.0001 -190078.2824 -155562.5553 299.6696 140.9961 175.2898 562143.2215 -3.2428 -3.2260 PRESSURE: 2888000 355.352 -22.5686 -31.8214 -22.5686 170.169 -250.227 -31.8219 -250.228 148.274 GPRESSURE: 2888000 438.382 -76.2886 -62.9229 -1.27976 165.445 -238.506 -45.0151 -199.827 163.092 PRESSAVG: 2888000 -17.4755 -39.2637 25.7257 -39.2638 -8.6995 -24.7317 25.7257 -24.7317 38.0765 GPRESSAVG: 2888000 -17.6785 -39.5843 25.6418 -39.2225 -8.81347 -24.7633 25.3178 -24.9321 38.3723 TIMING: 2888000 CPU: 7544.11, 0.00257531/step Wall: 7544.11, 0.00257531/step, 5.08766 hours remaining, 206.585938 MB of memory in use. ENERGY: 2888000 630.9778 1892.9480 1873.5398 104.9390 -213394.5737 18656.3423 0.0000 0.0000 34577.7767 -155658.0501 299.3425 -190235.8268 -155559.8221 299.0638 224.5986 255.6396 562631.2497 3.9672 3.9601 LDB: ============= START OF LOAD BALANCING ============== 7548.14 LDB: ============== END OF LOAD BALANCING =============== 7548.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7548.14 LDB: ============= START OF LOAD BALANCING ============== 7548.4 LDB: Largest compute 5786 load 0.022663 is 18.9% of average load 0.119678 LDB: Average compute 0.001346 is 1.1% of average load 0.119678 LDB: TIME 7548.4 LOAD: AVG 0.119678 MAX 0.164015 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 7548.4 LOAD: AVG 0.119678 MAX 0.164015 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: TIME 7548.4 LOAD: AVG 0.119678 MAX 0.164015 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: ============== END OF LOAD BALANCING =============== 7548.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7548.41 PRESSURE: 2889000 13.9478 79.9779 -119.632 79.9788 -129.899 -102.444 -119.632 -102.444 -90.9094 GPRESSURE: 2889000 66.6413 84.0747 -135.92 19.1234 -127.175 -142.904 -122.766 -43.2189 -52.6565 PRESSAVG: 2889000 18.3987 -10.0518 -35.9866 -10.0518 -2.55803 -26.0828 -35.9866 -26.0828 -17.0976 GPRESSAVG: 2889000 18.2999 -9.98858 -35.8854 -10.0615 -2.39714 -26.1614 -36.1469 -25.6996 -17.3417 TIMING: 2889000 CPU: 7546.69, 0.00257982/step Wall: 7546.69, 0.00257982/step, 5.09586 hours remaining, 207.023438 MB of memory in use. ENERGY: 2889000 673.6882 1910.5822 1878.4280 113.3277 -212958.1408 18219.0096 0.0000 0.0000 34639.1361 -155523.9691 299.8737 -190163.1051 -155443.6710 299.4946 -68.9536 -37.7299 561994.5889 -0.4190 -0.4796 PRESSURE: 2890000 52.5209 -36.2227 -122.334 -36.223 -43.0248 -128.252 -122.333 -128.254 32.9461 GPRESSURE: 2890000 68.3048 -11.9041 -121.711 -87.9135 38.7316 -90.3016 -81.9803 -144.948 24.604 PRESSAVG: 2890000 -17.0294 9.85752 -4.35245 9.85753 13.7211 2.34529 -4.35245 2.34533 12.9257 GPRESSAVG: 2890000 -17.0857 10.0636 -4.63942 9.88117 13.6213 1.88806 -3.90495 1.79303 13.0348 TIMING: 2890000 CPU: 7549.27, 0.00257523/step Wall: 7549.27, 0.00257523/step, 5.08608 hours remaining, 207.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890000 630.6482 1871.3371 1839.0513 97.3361 -212712.6928 18227.8715 0.0000 0.0000 34458.0289 -155588.4197 298.3058 -190046.4486 -155494.0370 299.9263 14.1474 43.8801 562800.0022 3.2058 3.1901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2890000 WRITING COORDINATES TO RESTART FILE AT STEP 2890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2891000 31.2648 -31.1477 46.3774 -31.1478 -61.566 61.926 46.3767 61.926 60.5996 GPRESSURE: 2891000 99.0041 -50.8486 27.5279 -19.847 -52.3287 40.688 -73.8959 42.5466 90.6101 PRESSAVG: 2891000 -8.49319 -1.74761 -40.986 -1.74763 -15.0177 2.5509 -40.986 2.5509 32.8259 GPRESSAVG: 2891000 -8.36801 -1.62778 -41.0486 -2.25564 -14.9505 2.95915 -41.3627 2.71781 32.7068 TIMING: 2891000 CPU: 7551.91, 0.0026447/step Wall: 7551.91, 0.0026447/step, 5.22256 hours remaining, 207.226562 MB of memory in use. ENERGY: 2891000 640.8176 1903.8661 1861.9790 104.9289 -213053.6040 18357.2048 0.0000 0.0000 34744.0011 -155440.8064 300.7815 -190184.8075 -155352.9837 299.7048 10.0995 45.7618 564153.3095 3.1050 3.1294 PRESSURE: 2892000 -73.3811 -4.38522 47.7336 -4.3842 -38.8834 -66.5826 47.7349 -66.5814 -177.346 GPRESSURE: 2892000 -46.764 5.87108 75.2584 -33.871 -12.8732 -102.341 -35.0534 -5.01779 -118.49 PRESSAVG: 2892000 11.3913 2.02815 -22.058 2.02816 -26.1268 8.24846 -22.058 8.24845 -9.38579 GPRESSAVG: 2892000 11.417 1.71581 -21.856 2.64511 -26.5599 8.07258 -21.8981 8.44073 -9.06909 TIMING: 2892000 CPU: 7554.48, 0.00256905/step Wall: 7554.48, 0.00256905/step, 5.07244 hours remaining, 207.226562 MB of memory in use. ENERGY: 2892000 625.3428 1876.1698 1842.9294 103.0054 -213012.4299 18079.0369 0.0000 0.0000 34464.0246 -156021.9209 298.3577 -190485.9455 -155924.4075 299.3806 -96.5368 -59.3757 562882.7451 -8.0404 -8.0706 LDB: ============= START OF LOAD BALANCING ============== 7558.5 LDB: ============== END OF LOAD BALANCING =============== 7558.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7558.51 LDB: ============= START OF LOAD BALANCING ============== 7558.76 LDB: Largest compute 5786 load 0.024581 is 20.5% of average load 0.119647 LDB: Average compute 0.001342 is 1.1% of average load 0.119647 LDB: TIME 7558.77 LOAD: AVG 0.119647 MAX 0.16433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.672 MB LDB: TIME 7558.77 LOAD: AVG 0.119647 MAX 0.16433 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.742 MB LDB: TIME 7558.77 LOAD: AVG 0.119647 MAX 0.16433 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.742 MB LDB: ============== END OF LOAD BALANCING =============== 7558.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7558.77 PRESSURE: 2893000 198.014 -184.059 -50.6561 -184.058 209.175 -98.0457 -50.6561 -98.0467 159.065 GPRESSURE: 2893000 258.933 -145.949 19.9851 -148.808 217.192 -105.541 -109.942 -116.836 195.321 PRESSAVG: 2893000 -34.5796 12.6903 44.4754 12.6903 27.2154 12.5908 44.4754 12.5908 34.8968 GPRESSAVG: 2893000 -34.656 12.6572 44.3989 12.5454 27.6694 12.7094 44.3845 12.1513 34.613 TIMING: 2893000 CPU: 7557.07, 0.00258541/step Wall: 7557.07, 0.00258541/step, 5.10403 hours remaining, 206.703125 MB of memory in use. ENERGY: 2893000 611.7240 1944.2813 1841.4195 103.9815 -213456.1122 18415.7297 0.0000 0.0000 34413.5492 -156125.4271 297.9207 -190538.9762 -156030.7934 298.5459 188.7513 223.8155 559881.3910 9.1775 9.2088 PRESSURE: 2894000 -139.369 101.437 -54.3707 101.437 -189.974 -69.4157 -54.3711 -69.4159 -180.639 GPRESSURE: 2894000 -48.8246 65.2016 -52.7451 112.498 -121.303 -53.124 12.4286 -31.6771 -254.327 PRESSAVG: 2894000 -39.5873 -13.9046 -5.18615 -13.9046 2.30907 -23.4616 -5.18621 -23.4616 27.9747 GPRESSAVG: 2894000 -40.0234 -13.8928 -5.14547 -14.0203 2.55979 -23.7027 -5.25237 -23.35 28.4179 TIMING: 2894000 CPU: 7559.64, 0.00256692/step Wall: 7559.64, 0.00256692/step, 5.06682 hours remaining, 206.703125 MB of memory in use. ENERGY: 2894000 617.4559 1947.3133 1836.6349 108.3057 -212941.7384 17996.4616 0.0000 0.0000 34580.0323 -155855.5345 299.3620 -190435.5669 -155762.3384 298.2198 -169.9941 -141.4850 562034.3859 -3.1011 -3.0152 PRESSURE: 2895000 70.079 0.0248128 -9.43622 0.0242882 -2.21976 66.3347 -9.43725 66.3346 94.0319 GPRESSURE: 2895000 66.3638 -1.38129 -29.4153 21.811 65.7755 32.5182 17.151 54.731 117.673 PRESSAVG: 2895000 -16.0092 -12.9604 -20.512 -12.9603 24.3171 16.8434 -20.512 16.8434 4.18398 GPRESSAVG: 2895000 -15.6326 -12.6977 -20.7493 -13.4345 24.2368 16.9628 -20.4144 16.669 3.78687 TIMING: 2895000 CPU: 7562.21, 0.00257693/step Wall: 7562.21, 0.00257693/step, 5.08585 hours remaining, 206.703125 MB of memory in use. ENERGY: 2895000 661.7824 1869.7570 1862.5102 99.9960 -212820.0713 18188.3823 0.0000 0.0000 34416.7255 -155720.9180 297.9482 -190137.6435 -155625.8751 298.7109 53.9637 83.2708 561069.9340 4.1640 4.1304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2895000 WRITING COORDINATES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2896000 92.2692 -198.828 -224.192 -198.83 230.599 -143.758 -224.191 -143.759 -75.1452 GPRESSURE: 2896000 61.3801 -185.468 -255.145 -102.203 265.966 -176.112 -180.33 -89.5454 -3.51648 PRESSAVG: 2896000 15.8935 1.87424 -11.3709 1.87425 -24.5087 -6.06721 -11.3709 -6.06716 11.6479 GPRESSAVG: 2896000 15.8154 1.81734 -11.4747 2.09142 -24.667 -6.51959 -11.291 -5.32471 11.9545 TIMING: 2896000 CPU: 7564.85, 0.00263576/step Wall: 7564.85, 0.00263576/step, 5.20123 hours remaining, 206.703125 MB of memory in use. ENERGY: 2896000 621.0367 1892.3530 1839.2328 93.9895 -213015.0342 18441.2776 0.0000 0.0000 34452.9713 -155674.1734 298.2620 -190127.1446 -155586.7723 299.2302 82.5743 107.9432 562434.1544 1.0109 1.0343 LDB: ============= START OF LOAD BALANCING ============== 7568.87 LDB: ============== END OF LOAD BALANCING =============== 7568.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7568.87 LDB: ============= START OF LOAD BALANCING ============== 7569.13 LDB: Largest compute 5797 load 0.022939 is 19.2% of average load 0.119695 LDB: Average compute 0.001343 is 1.1% of average load 0.119695 LDB: TIME 7569.13 LOAD: AVG 0.119695 MAX 0.16222 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.359 MB LDB: TIME 7569.13 LOAD: AVG 0.119695 MAX 0.16222 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: TIME 7569.13 LOAD: AVG 0.119695 MAX 0.16222 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: ============== END OF LOAD BALANCING =============== 7569.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7569.14 PRESSURE: 2897000 -143.926 -138.371 -35.2647 -138.37 -53.6481 -77.6738 -35.2651 -77.6723 -56.4912 GPRESSURE: 2897000 -102.591 -168.159 -30.3633 -86.6019 1.99036 -137.349 20.0034 -5.59442 -46.1264 PRESSAVG: 2897000 -31.3552 20.364 -2.78809 20.3639 9.64275 4.90737 -2.7881 4.90737 26.9927 GPRESSAVG: 2897000 -31.1133 20.3397 -2.6789 20.4604 9.54644 5.14351 -2.51894 4.66871 26.9356 TIMING: 2897000 CPU: 7567.43, 0.0025819/step Wall: 7567.43, 0.0025819/step, 5.09424 hours remaining, 206.656250 MB of memory in use. ENERGY: 2897000 638.6822 1934.7083 1859.9953 108.2411 -212611.5548 18110.9010 0.0000 0.0000 34357.3943 -155601.6325 297.4346 -189959.0269 -155508.1591 299.0972 -84.6886 -48.9090 564194.8001 1.7601 1.7896 PRESSURE: 2898000 1.79645 -27.7207 -43.2945 -27.7206 26.3086 87.8253 -43.2953 87.8266 -245.597 GPRESSURE: 2898000 55.9733 -11.5392 -16.3862 -124.172 47.2238 5.2446 -34.5078 78.8028 -221.238 PRESSAVG: 2898000 -14.9246 22.801 41.5363 22.801 21.9606 -8.64437 41.5363 -8.64445 3.38143 GPRESSAVG: 2898000 -14.7692 22.9412 41.5986 22.8349 21.9 -8.59148 41.4822 -9.05142 3.27571 TIMING: 2898000 CPU: 7570, 0.0025674/step Wall: 7570, 0.0025674/step, 5.06492 hours remaining, 206.656250 MB of memory in use. ENERGY: 2898000 646.0111 1943.2429 1826.7973 103.4083 -212518.2827 17939.1250 0.0000 0.0000 34414.7454 -155644.9526 297.9311 -190059.6980 -155553.2209 299.2560 -72.4974 -39.3471 562566.3782 3.4725 3.4688 PRESSURE: 2899000 -64.5844 -70.8701 -225.422 -70.8681 317.991 -51.0131 -225.422 -51.0113 -12.6397 GPRESSURE: 2899000 -68.6679 -44.8669 -197.416 -24.4934 324.071 -81.2563 -206.434 -115.497 83.0742 PRESSAVG: 2899000 10.3458 2.68748 12.4761 2.68745 -3.94243 -0.482099 12.4762 -0.482065 5.0361 GPRESSAVG: 2899000 10.1583 2.43327 12.3005 3.05102 -4.01055 -0.329708 12.1837 -0.488155 5.40948 TIMING: 2899000 CPU: 7572.56, 0.00256554/step Wall: 7572.56, 0.00256554/step, 5.06053 hours remaining, 206.656250 MB of memory in use. ENERGY: 2899000 653.5035 1874.1518 1821.7032 103.3323 -212891.2874 18294.8162 0.0000 0.0000 34282.7373 -155861.0430 296.7883 -190143.7803 -155774.0634 298.8330 80.2558 112.8258 562509.9623 3.8132 3.8524 PRESSURE: 2900000 -148.59 110.26 19.3226 110.26 84.8949 -158.425 19.3227 -158.426 -36.9099 GPRESSURE: 2900000 -131.213 140.383 31.835 65.2983 148.236 -201.33 -10.9161 -144.34 -25.6495 PRESSAVG: 2900000 -32.8418 13.0712 3.26262 13.0712 33.7265 3.36279 3.26265 3.36276 22.4967 GPRESSAVG: 2900000 -32.6954 12.7896 3.44261 13.165 33.7876 2.97919 3.17823 3.81549 22.5333 TIMING: 2900000 CPU: 7575.13, 0.00256697/step Wall: 7575.13, 0.00256697/step, 5.06263 hours remaining, 206.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900000 634.6190 1895.9334 1842.4409 110.3491 -212970.4924 18176.8875 0.0000 0.0000 34517.9758 -155792.2867 298.8248 -190310.2625 -155694.8514 298.9350 -33.5351 -2.8755 563038.4566 7.7938 7.8752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2900000 WRITING COORDINATES TO RESTART FILE AT STEP 2900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7579.21 LDB: ============== END OF LOAD BALANCING =============== 7579.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7579.21 LDB: ============= START OF LOAD BALANCING ============== 7579.47 LDB: Largest compute 5786 load 0.023768 is 19.9% of average load 0.119725 LDB: Average compute 0.001343 is 1.1% of average load 0.119725 LDB: TIME 7579.47 LOAD: AVG 0.119725 MAX 0.164097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 7579.47 LOAD: AVG 0.119725 MAX 0.164097 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.691 MB LDB: TIME 7579.47 LOAD: AVG 0.119725 MAX 0.164097 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.691 MB LDB: ============== END OF LOAD BALANCING =============== 7579.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7579.48 PRESSURE: 2901000 -26.0777 -17.6285 -19.7601 -17.629 221.507 14.3927 -19.7597 14.3924 -58.2849 GPRESSURE: 2901000 -4.9094 27.0678 12.8035 -59.5003 288.67 -72.9517 -56.4344 -24.1397 -26.5105 PRESSAVG: 2901000 -1.8838 30.3879 20.6805 30.3879 -9.32818 1.09752 20.6804 1.09747 10.161 GPRESSAVG: 2901000 -2.03459 30.6128 20.7597 30.3423 -8.99244 0.990161 20.7583 1.0457 9.7453 TIMING: 2901000 CPU: 7577.77, 0.00264034/step Wall: 7577.77, 0.00264034/step, 5.2066 hours remaining, 205.101562 MB of memory in use. ENERGY: 2901000 653.2192 1882.6401 1839.8651 110.0528 -213333.0215 18355.9479 0.0000 0.0000 34644.2819 -155847.0145 299.9182 -190491.2964 -155757.4027 299.1928 45.7149 85.7501 560725.1397 -0.3503 -0.4272 PRESSURE: 2902000 -76.9999 18.5178 -9.18733 18.5166 10.1067 -35.2078 -9.18652 -35.2088 -130.777 GPRESSURE: 2902000 -32.4641 -27.644 22.4857 49.964 -32.287 48.3403 -17.2545 -109.836 -31.5679 PRESSAVG: 2902000 -33.6722 0.145441 -11.5531 0.145434 38.4253 16.5295 -11.5531 16.5295 -2.31984 GPRESSAVG: 2902000 -33.6074 -0.000124587 -11.8393 -0.0504836 38.2526 16.7646 -11.4591 16.5295 -1.93543 TIMING: 2902000 CPU: 7580.35, 0.00257597/step Wall: 7580.35, 0.00257597/step, 5.07896 hours remaining, 205.304688 MB of memory in use. ENERGY: 2902000 628.3694 1866.7615 1828.4079 108.6510 -213170.6145 18178.5771 0.0000 0.0000 34814.4119 -155745.4357 301.3910 -190559.8476 -155652.0242 299.1699 -65.8899 -32.1063 562070.3737 0.8111 0.9033 PRESSURE: 2903000 -203.135 29.9639 138.38 29.963 -21.0093 -262.158 138.379 -262.158 182.9 GPRESSURE: 2903000 -182.982 49.2952 133.917 -0.638066 41.5541 -270.094 147.744 -240.372 200.813 PRESSAVG: 2903000 -50.668 10.2204 -11.9833 10.2205 43.7301 -13.5608 -11.9833 -13.5608 -8.58746 GPRESSAVG: 2903000 -50.8009 9.98424 -12.2988 10.2242 43.683 -13.4386 -11.7025 -13.9521 -8.7706 TIMING: 2903000 CPU: 7582.92, 0.0025717/step Wall: 7582.92, 0.0025717/step, 5.06982 hours remaining, 205.304688 MB of memory in use. ENERGY: 2903000 653.8514 1919.7213 1859.6508 98.9253 -212803.0913 18197.1947 0.0000 0.0000 34526.2289 -155547.5189 298.8962 -190073.7478 -155453.1792 299.6577 -13.7480 19.7947 562897.6612 -5.1751 -5.2962 PRESSURE: 2904000 -174.304 85.5545 131.518 85.5547 -199.462 15.3436 131.518 15.3448 -214.659 GPRESSURE: 2904000 -126.598 38.3988 92.3826 156.509 -216.3 45.9062 159.115 41.1264 -151.961 PRESSAVG: 2904000 2.68611 7.51495 -7.03048 7.51504 -10.6424 -10.5018 -7.03045 -10.5018 16.192 GPRESSAVG: 2904000 2.72416 7.61938 -6.84062 7.70269 -10.477 -10.7158 -7.1038 -10.642 15.9694 TIMING: 2904000 CPU: 7585.48, 0.00256427/step Wall: 7585.48, 0.00256427/step, 5.05446 hours remaining, 205.304688 MB of memory in use. ENERGY: 2904000 651.1724 1897.0826 1842.0651 107.7986 -212698.2471 17740.5458 0.0000 0.0000 34621.7518 -155837.8308 299.7232 -190459.5827 -155739.9394 299.3117 -196.1418 -164.9529 560898.1246 2.7452 2.7388 LDB: ============= START OF LOAD BALANCING ============== 7589.5 LDB: ============== END OF LOAD BALANCING =============== 7589.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7589.5 LDB: ============= START OF LOAD BALANCING ============== 7589.76 LDB: Largest compute 5786 load 0.024597 is 20.6% of average load 0.119585 LDB: Average compute 0.001348 is 1.1% of average load 0.119585 LDB: TIME 7589.77 LOAD: AVG 0.119585 MAX 0.1645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.098 MB LDB: TIME 7589.77 LOAD: AVG 0.119585 MAX 0.1645 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: TIME 7589.77 LOAD: AVG 0.119585 MAX 0.1645 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7589.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7589.77 PRESSURE: 2905000 41.8858 -120.364 81.0977 -120.364 192.679 122.596 81.097 122.598 -231.207 GPRESSURE: 2905000 19.9579 -139.941 34.57 -135.862 233.248 137.118 74.7778 98.1532 -163.349 PRESSAVG: 2905000 -7.4985 0.48316 -26.0727 0.483171 -9.94351 23.3914 -26.0726 23.3914 1.00639 GPRESSAVG: 2905000 -7.62578 0.54387 -25.9978 0.070113 -10.0284 23.3748 -26.3504 23.6345 1.12095 TIMING: 2905000 CPU: 7588.07, 0.00258307/step Wall: 7588.07, 0.00258307/step, 5.0908 hours remaining, 208.050781 MB of memory in use. ENERGY: 2905000 630.6938 1898.3609 1822.4556 101.8587 -213238.1496 18212.1274 0.0000 0.0000 34592.3247 -155980.3284 299.4684 -190572.6531 -155885.3710 298.8892 1.1192 29.9525 561816.7138 -5.4785 -5.5111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2905000 WRITING COORDINATES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2906000 85.5001 -42.4981 135.296 -42.4978 62.146 56.2417 135.296 56.2413 -289.194 GPRESSURE: 2906000 69.95 -97.6025 99.498 -65.7864 75.1045 45.487 192.068 54.5252 -193.076 PRESSAVG: 2906000 -3.38056 -28.5904 -39.5066 -28.5905 11.7008 -19.581 -39.5066 -19.581 -5.90315 GPRESSAVG: 2906000 -3.45196 -28.5184 -39.5007 -28.2443 11.7543 -19.3965 -38.9417 -19.7355 -5.9395 TIMING: 2906000 CPU: 7590.72, 0.0026539/step Wall: 7590.72, 0.0026539/step, 5.22966 hours remaining, 208.359375 MB of memory in use. ENERGY: 2906000 634.0109 1862.0977 1830.0769 106.6386 -213120.0222 18282.4744 0.0000 0.0000 34393.3444 -156011.3795 297.7458 -190404.7238 -155922.3637 298.1391 -47.1826 -16.0070 564159.1282 0.8057 0.7876 PRESSURE: 2907000 -2.27463 -65.3627 -20.1974 -65.3619 48.05 -0.123314 -20.198 -0.123181 88.9727 GPRESSURE: 2907000 26.2065 -67.5272 9.27774 -78.8367 71.8944 43.0078 82.9136 -48.3499 120.616 PRESSAVG: 2907000 -22.768 -6.35023 2.51786 -6.3502 2.63968 7.33196 2.51791 7.33196 19.0885 GPRESSAVG: 2907000 -22.6677 -6.25259 2.39789 -6.75534 2.52814 7.67902 2.59249 7.23062 18.9813 TIMING: 2907000 CPU: 7593.28, 0.00256015/step Wall: 7593.28, 0.00256015/step, 5.0442 hours remaining, 208.359375 MB of memory in use. ENERGY: 2907000 653.6821 1900.8864 1840.8602 100.8681 -213123.5871 18325.3070 0.0000 0.0000 34626.1694 -155675.8139 299.7614 -190301.9833 -155576.6015 298.8595 44.9160 72.9057 561664.3411 -0.3466 -0.3861 PRESSURE: 2908000 -25.3958 -136.968 -51.3509 -136.969 144.18 -0.321216 -51.3512 -0.321122 84.8585 GPRESSURE: 2908000 24.5335 -227.122 -45.4368 -67.86 151.366 -75.6181 -15.1352 27.2149 121.989 PRESSAVG: 2908000 -41.0131 -0.224631 -23.1738 -0.224624 12.8052 -27.921 -23.1738 -27.921 37.1269 GPRESSAVG: 2908000 -40.8578 -0.436766 -22.8692 -0.0358202 12.6098 -28.2193 -23.7426 -27.5198 37.1536 TIMING: 2908000 CPU: 7595.83, 0.00255178/step Wall: 7595.83, 0.00255178/step, 5.027 hours remaining, 208.359375 MB of memory in use. ENERGY: 2908000 654.8543 1867.3425 1825.1686 114.9880 -213352.1034 18392.3110 0.0000 0.0000 34813.2174 -155684.2217 301.3807 -190497.4391 -155583.7838 299.6998 67.8810 99.2959 560345.5432 2.9730 2.9685 LDB: ============= START OF LOAD BALANCING ============== 7599.85 LDB: ============== END OF LOAD BALANCING =============== 7599.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7599.85 LDB: ============= START OF LOAD BALANCING ============== 7600.11 LDB: Largest compute 5786 load 0.023893 is 19.9% of average load 0.119779 LDB: Average compute 0.001347 is 1.1% of average load 0.119779 LDB: TIME 7600.11 LOAD: AVG 0.119779 MAX 0.164517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.93 MB LDB: TIME 7600.11 LOAD: AVG 0.119779 MAX 0.164517 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: TIME 7600.11 LOAD: AVG 0.119779 MAX 0.164517 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7600.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7600.12 PRESSURE: 2909000 -26.1996 -73.9279 80.1308 -73.9292 46.3099 6.99303 80.1302 6.9926 -268.47 GPRESSURE: 2909000 -5.3998 -85.0385 98.3537 -103.451 42.3545 45.347 112.3 -78.5302 -184.443 PRESSAVG: 2909000 30.0021 -5.45721 1.58334 -5.45722 20.1865 -22.907 1.58337 -22.907 -26.9342 GPRESSAVG: 2909000 29.8347 -5.1661 1.21856 -5.64438 20.2562 -22.3996 2.15093 -23.4616 -26.8617 TIMING: 2909000 CPU: 7598.4, 0.00256855/step Wall: 7598.4, 0.00256855/step, 5.05933 hours remaining, 205.417969 MB of memory in use. ENERGY: 2909000 655.7630 1881.1736 1849.5026 113.7106 -212655.7193 17992.9816 0.0000 0.0000 34411.7683 -155750.8197 297.9053 -190162.5879 -155653.3080 299.1359 -82.7866 -49.1628 562302.1303 7.7515 7.7431 PRESSURE: 2910000 1.78491 165.431 -60.2416 165.432 -175.165 113.768 -60.2402 113.767 -89.8269 GPRESSURE: 2910000 36.0113 185.276 -32.815 160.581 -147.913 120.271 -32.4592 186.632 -56.4408 PRESSAVG: 2910000 -1.95121 22.3732 -18.8236 22.3731 31.8987 -3.52377 -18.8236 -3.52374 -22.0402 GPRESSAVG: 2910000 -1.878 21.9693 -18.5922 22.5832 32.0687 -4.01472 -18.7868 -3.52371 -22.3107 TIMING: 2910000 CPU: 7600.96, 0.00256024/step Wall: 7600.96, 0.00256024/step, 5.04226 hours remaining, 205.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910000 634.9344 1914.6638 1857.1837 109.0932 -212804.3247 17983.2101 0.0000 0.0000 34593.1371 -155712.1022 299.4754 -190305.2393 -155622.0929 299.2003 -87.7357 -56.1142 561442.8323 2.6358 2.6267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2910000 WRITING COORDINATES TO RESTART FILE AT STEP 2910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2911000 -153.226 -7.13051 19.2627 -7.13012 -211.783 60.1233 19.2628 60.1234 -96.8478 GPRESSURE: 2911000 -147.742 -16.5627 1.68279 70.4956 -177.756 31.2394 33.2176 44.0348 -40.3489 PRESSAVG: 2911000 -17.5206 16.8201 2.48842 16.8202 3.09248 -21.6377 2.48843 -21.6376 16.7681 GPRESSAVG: 2911000 -17.7726 17.1518 2.24411 16.9231 2.90178 -21.9267 2.47649 -21.4565 17.2922 TIMING: 2911000 CPU: 7603.56, 0.00260263/step Wall: 7603.56, 0.00260263/step, 5.12502 hours remaining, 205.417969 MB of memory in use. ENERGY: 2911000 648.3168 1953.1113 1803.0076 111.4434 -212391.6177 17846.6386 0.0000 0.0000 34532.3800 -155496.7200 298.9495 -190029.1001 -155400.1049 299.2212 -153.9521 -121.9490 562670.3222 0.7800 0.8071 PRESSURE: 2912000 -51.9206 113.611 44.9451 113.612 -147.597 -37.7428 44.9438 -37.7416 -63.8005 GPRESSURE: 2912000 -39.6194 152.794 62.0393 129.726 -89.2835 46.3043 -50.3642 -50.2631 -33.9072 PRESSAVG: 2912000 29.7934 8.15018 -9.45724 8.15019 -21.8619 1.11966 -9.4572 1.11962 -11.4777 GPRESSAVG: 2912000 29.6985 8.21113 -9.43292 7.79135 -21.4231 0.904637 -9.95482 1.03046 -11.6124 TIMING: 2912000 CPU: 7606.12, 0.0025601/step Wall: 7606.12, 0.0025601/step, 5.04056 hours remaining, 205.417969 MB of memory in use. ENERGY: 2912000 615.1230 1933.2799 1826.0043 105.0749 -212717.4568 17881.9925 0.0000 0.0000 34524.6343 -155831.3479 298.8824 -190355.9822 -155739.3818 299.7469 -87.7727 -54.2700 560695.3341 -1.1821 -1.1123 LDB: ============= START OF LOAD BALANCING ============== 7610.14 LDB: ============== END OF LOAD BALANCING =============== 7610.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7610.14 LDB: ============= START OF LOAD BALANCING ============== 7610.4 LDB: Largest compute 5786 load 0.025061 is 20.9% of average load 0.119646 LDB: Average compute 0.001350 is 1.1% of average load 0.119646 LDB: TIME 7610.41 LOAD: AVG 0.119646 MAX 0.16738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 7610.41 LOAD: AVG 0.119646 MAX 0.16738 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 7610.41 LOAD: AVG 0.119646 MAX 0.16738 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: ============== END OF LOAD BALANCING =============== 7610.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7610.41 PRESSURE: 2913000 -30.4364 -105.276 11.9214 -105.275 75.4238 -2.40416 11.9212 -2.40448 27.0702 GPRESSURE: 2913000 20.367 -53.469 -2.41078 -55.3699 86.0405 -63.9671 -46.4905 70.7199 63.6794 PRESSAVG: 2913000 -13.0962 15.555 -29.6914 15.555 22.7633 -6.65283 -29.6914 -6.6528 -19.1901 GPRESSAVG: 2913000 -12.6491 15.3824 -29.3948 16.0881 22.314 -6.47235 -29.8625 -6.52417 -19.1489 TIMING: 2913000 CPU: 7608.7, 0.00257553/step Wall: 7608.7, 0.00257553/step, 5.07022 hours remaining, 206.511719 MB of memory in use. ENERGY: 2913000 634.0533 1887.2751 1841.3043 114.5117 -213084.1237 18288.5542 0.0000 0.0000 34608.8126 -155709.6124 299.6112 -190318.4251 -155610.7576 298.5522 24.0192 56.6956 561930.8956 -3.1743 -3.1613 PRESSURE: 2914000 50.1081 -33.4058 -69.8821 -33.4061 -105.607 4.35149 -69.8812 4.35128 -43.3419 GPRESSURE: 2914000 30.276 13.4509 -62.5793 -75.1647 -43.6418 -16.3306 -150.817 34.4139 14.6965 PRESSAVG: 2914000 22.2289 -21.5992 -26.8834 -21.5992 -12.5893 -0.630901 -26.8834 -0.630926 -22.4687 GPRESSAVG: 2914000 22.2079 -21.4274 -27.0956 -22.1347 -12.6696 0.143519 -26.0327 -0.437219 -22.5103 TIMING: 2914000 CPU: 7611.26, 0.00256336/step Wall: 7611.26, 0.00256336/step, 5.04555 hours remaining, 206.714844 MB of memory in use. ENERGY: 2914000 624.0337 1864.0127 1831.9246 109.3638 -212781.8478 18173.4396 0.0000 0.0000 34719.9757 -155459.0979 300.5735 -190179.0736 -155359.3254 299.7499 -32.9470 0.4436 561791.2418 -4.2764 -4.3240 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2915000 WRITING COORDINATES TO RESTART FILE AT STEP 2915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2915000 167.024 -111.699 114.641 -111.697 -182.224 123.851 114.641 123.85 183.81 GPRESSURE: 2915000 181.487 -70.442 91.3767 -94.3936 -148.481 158.912 117.137 102.987 236.827 PRESSAVG: 2915000 26.9103 -6.2765 -18.5204 -6.27648 -7.98822 -3.39215 -18.5204 -3.39215 -16.5734 GPRESSAVG: 2915000 26.8087 -6.17349 -18.0554 -5.84903 -7.81145 -3.98602 -19.2013 -3.75266 -16.7958 TIMING: 2915000 CPU: 7613.85, 0.00258359/step Wall: 7613.85, 0.00258359/step, 5.08466 hours remaining, 206.714844 MB of memory in use. ENERGY: 2915000 668.3720 1954.8760 1846.2505 123.2133 -212753.6756 18209.4577 0.0000 0.0000 34432.4782 -155519.0278 298.0846 -189951.5060 -155425.2578 300.1868 56.2033 89.9446 561911.9078 0.7829 0.7338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2915000 PRESSURE: 2916000 129.084 29.558 -76.3423 29.557 38.8253 30.1375 -76.3415 30.135 -155.163 GPRESSURE: 2916000 93.4389 -21.7227 -99.5605 -5.25099 59.923 29.8045 -71.6626 33.7035 -38.7207 PRESSAVG: 2916000 18.9588 -39.2085 -3.089 -39.2086 -30.8033 -1.58211 -3.08898 -1.5821 -0.29296 GPRESSAVG: 2916000 18.9751 -39.337 -3.88195 -39.6383 -30.9311 -1.90267 -2.87579 -1.02932 -0.427099 TIMING: 2916000 CPU: 7616.41, 0.00256608/step Wall: 7616.41, 0.00256608/step, 5.04947 hours remaining, 206.714844 MB of memory in use. ENERGY: 2916000 630.8064 1858.4426 1821.5310 110.7424 -212699.0594 18184.4044 0.0000 0.0000 34532.3363 -155560.7963 298.9491 -190093.1326 -155463.4464 299.9887 4.2487 38.2137 562556.9756 -4.0458 -4.1277 LDB: ============= START OF LOAD BALANCING ============== 7620.43 LDB: ============== END OF LOAD BALANCING =============== 7620.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7620.43 LDB: ============= START OF LOAD BALANCING ============== 7620.69 LDB: Largest compute 5786 load 0.023366 is 19.5% of average load 0.119582 LDB: Average compute 0.001347 is 1.1% of average load 0.119582 LDB: TIME 7620.69 LOAD: AVG 0.119582 MAX 0.167627 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 7620.69 LOAD: AVG 0.119582 MAX 0.167627 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: TIME 7620.69 LOAD: AVG 0.119582 MAX 0.167627 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7620.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7620.7 PRESSURE: 2917000 -336.28 -199.71 31.5387 -199.71 -86.0242 -89.0868 31.5392 -89.0871 -124.114 GPRESSURE: 2917000 -323.749 -227.504 27.5212 -203.284 -87.293 -87.0356 45.83 -73.0103 -52.0837 PRESSAVG: 2917000 43.5814 10.992 -8.11373 10.992 -36.542 -40.503 -8.11373 -40.503 -12.2512 GPRESSAVG: 2917000 43.8601 10.397 -7.71325 11.4572 -37.1976 -39.9453 -8.02032 -40.6594 -12.0226 TIMING: 2917000 CPU: 7618.99, 0.00257477/step Wall: 7618.99, 0.00257477/step, 5.06585 hours remaining, 206.968750 MB of memory in use. ENERGY: 2917000 648.8374 1900.1486 1835.2721 127.6071 -212659.9242 17835.2938 0.0000 0.0000 34438.9115 -155873.8537 298.1403 -190312.7652 -155781.3723 299.1424 -182.1395 -154.3753 561988.3419 -1.7373 -1.7867 PRESSURE: 2918000 -585.278 -11.5074 -24.449 -11.505 -479.391 -5.63321 -24.45 -5.63567 -371.218 GPRESSURE: 2918000 -550.505 -0.928274 -101.512 -32.2943 -416.739 3.38359 103.973 -46.2839 -354.174 PRESSAVG: 2918000 2.96422 16.7862 14.263 16.7861 -26.5411 0.736338 14.263 0.736311 36.6563 GPRESSAVG: 2918000 2.9663 17.2009 14.1323 16.5265 -25.9987 0.39968 13.9721 0.469518 36.3227 TIMING: 2918000 CPU: 7621.55, 0.00256091/step Wall: 7621.55, 0.00256091/step, 5.03788 hours remaining, 206.968750 MB of memory in use. ENERGY: 2918000 662.5608 1873.2935 1853.9338 115.1502 -212022.4034 17456.6585 0.0000 0.0000 34474.7760 -155586.0306 298.4508 -190060.8066 -155485.4591 299.9185 -478.6291 -440.4728 563549.1178 4.3598 4.4301 PRESSURE: 2919000 -105.205 70.161 191.485 70.1601 -143.349 87.2578 191.486 87.2587 31.8534 GPRESSURE: 2919000 -95.1334 89.932 92.2344 35.6474 -13.3202 115.294 196.849 119.623 -16.3914 PRESSAVG: 2919000 -10.2659 9.6284 18.6392 9.62841 -17.1271 4.49103 18.6392 4.49102 13.6779 GPRESSAVG: 2919000 -10.6509 9.81208 18.9739 9.5805 -17.1014 4.7725 18.8545 4.79878 14.0256 TIMING: 2919000 CPU: 7624.11, 0.00256232/step Wall: 7624.11, 0.00256232/step, 5.03994 hours remaining, 206.968750 MB of memory in use. ENERGY: 2919000 663.9859 1899.8676 1824.5872 113.9492 -212712.7545 18094.0396 0.0000 0.0000 34394.5899 -155721.7351 297.7566 -190116.3250 -155627.2705 299.2124 -72.2338 -41.6150 562925.9923 -4.5717 -4.5756 PRESSURE: 2920000 -107.057 -0.498242 -102.931 -0.497015 -81.6203 -306.707 -102.93 -306.705 5.01299 GPRESSURE: 2920000 -37.9129 -54.91 -132.061 -40.4429 -29.602 -339.917 -102.397 -296.398 -24.8309 PRESSAVG: 2920000 9.56877 16.7064 6.02828 16.7064 -0.989378 8.87174 6.02829 8.87172 2.8748 GPRESSAVG: 2920000 9.66616 16.6135 5.56702 16.9875 -0.995851 8.57127 5.79489 9.49664 2.52165 TIMING: 2920000 CPU: 7626.67, 0.00256433/step Wall: 7626.67, 0.00256433/step, 5.04318 hours remaining, 206.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920000 638.4665 1862.0512 1850.2576 101.1618 -213441.3114 18312.6725 0.0000 0.0000 34512.7469 -156163.9549 298.7795 -190676.7018 -156068.1072 298.8598 -61.2215 -30.7819 562456.7871 3.8181 3.7307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2920000 WRITING COORDINATES TO RESTART FILE AT STEP 2920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7631.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7631.1 LDB: =============== DONE WITH MIGRATION ================ 7631.1 LDB: ============= START OF LOAD BALANCING ============== 7631.36 LDB: Largest compute 5786 load 0.023574 is 19.7% of average load 0.119646 LDB: Average compute 0.001350 is 1.1% of average load 0.119646 LDB: TIME 7631.36 LOAD: AVG 0.119646 MAX 0.162894 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.48 MB LDB: TIME 7631.36 LOAD: AVG 0.119646 MAX 0.162894 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: TIME 7631.36 LOAD: AVG 0.119646 MAX 0.162894 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: ============== END OF LOAD BALANCING =============== 7631.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7631.37 PRESSURE: 2921000 -127.989 136.418 74.6099 136.418 92.929 -167.714 74.6094 -167.715 -28.5438 GPRESSURE: 2921000 -106.029 183.072 48.2218 77.9642 120.43 -120.706 50.6757 -153.829 22.5168 PRESSAVG: 2921000 14.3921 -32.2757 -5.05984 -32.2757 -29.0784 -32.6107 -5.05984 -32.6107 23.2652 GPRESSAVG: 2921000 14.4908 -31.796 -4.90457 -32.6855 -29.4313 -32.196 -4.90737 -33.4601 23.5807 TIMING: 2921000 CPU: 7629.65, 0.00298044/step Wall: 7629.65, 0.00298044/step, 5.86071 hours remaining, 204.898438 MB of memory in use. ENERGY: 2921000 652.8348 1860.3063 1809.7414 110.5939 -213609.1774 18354.6151 0.0000 0.0000 34492.2441 -156328.8418 298.6020 -190821.0859 -156234.3405 297.1310 -21.2011 12.3059 561851.5034 2.8596 2.8801 PRESSURE: 2922000 -32.9539 72.5454 30.62 72.546 103.454 62.2189 30.6181 62.2185 141.698 GPRESSURE: 2922000 11.1841 90.5665 -11.599 28.4211 131.697 -12.9966 59.281 96.6888 163.437 PRESSAVG: 2922000 -16.6981 11.8706 7.41186 11.8705 28.527 -24.1158 7.41184 -24.1158 -4.46402 GPRESSAVG: 2922000 -16.941 11.9114 7.19844 11.5263 28.6219 -24.1045 7.30879 -24.1089 -4.45235 TIMING: 2922000 CPU: 7632.22, 0.00256147/step Wall: 7632.22, 0.00256147/step, 5.03613 hours remaining, 205.363281 MB of memory in use. ENERGY: 2922000 633.3745 1905.6503 1817.0413 102.1670 -213804.1581 18527.4474 0.0000 0.0000 34293.1642 -156525.3134 296.8786 -190818.4777 -156442.6899 297.3833 70.7328 102.1060 561465.6249 2.4550 2.4095 PRESSURE: 2923000 171.077 -46.1445 -279.766 -46.1434 -44.029 -26.8512 -279.764 -26.8504 -44.8233 GPRESSURE: 2923000 234.622 26.8912 -241.266 -47.4218 -31.5554 -66.7762 -212.834 -49.783 -9.91178 PRESSAVG: 2923000 -20.1109 24.1621 -8.60732 24.1621 17.0539 -6.05748 -8.60734 -6.0575 9.04344 GPRESSAVG: 2923000 -20.0575 23.931 -8.16702 24.9898 17.0319 -6.9695 -8.68323 -5.40145 8.91795 TIMING: 2923000 CPU: 7634.78, 0.00256703/step Wall: 7634.78, 0.00256703/step, 5.04634 hours remaining, 205.363281 MB of memory in use. ENERGY: 2923000 654.8395 1843.0678 1832.5350 102.2392 -213414.2703 18391.3526 0.0000 0.0000 34652.3580 -155937.8781 299.9881 -190590.2361 -155843.1564 297.9253 27.4081 64.3850 561563.6254 1.9955 1.9641 PRESSURE: 2924000 -7.40323 -148.262 138.052 -148.263 110.201 -11.5907 138.051 -11.5901 -35.4478 GPRESSURE: 2924000 -9.98848 -25.4334 164.811 -176.625 148.147 31.5276 137.705 -90.6306 27.9722 PRESSAVG: 2924000 32.2043 -17.1037 30.005 -17.1037 -26.24 -21.3598 30.005 -21.3598 -14.2755 GPRESSAVG: 2924000 32.2879 -16.8507 29.726 -17.3044 -26.108 -20.7382 30.1728 -22.1614 -14.5257 TIMING: 2924000 CPU: 7637.34, 0.00256112/step Wall: 7637.34, 0.00256112/step, 5.03402 hours remaining, 205.363281 MB of memory in use. ENERGY: 2924000 600.1783 1858.2441 1823.0135 109.3225 -213044.9801 18272.3372 0.0000 0.0000 34369.1068 -156012.7777 297.5360 -190381.8845 -155922.1742 298.0997 22.4501 55.3768 562158.1777 -2.7704 -2.7819 LDB: ============= START OF LOAD BALANCING ============== 7641.36 LDB: ============== END OF LOAD BALANCING =============== 7641.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7641.36 LDB: ============= START OF LOAD BALANCING ============== 7641.62 LDB: Largest compute 5786 load 0.025100 is 21.0% of average load 0.119691 LDB: Average compute 0.001349 is 1.1% of average load 0.119691 LDB: TIME 7641.62 LOAD: AVG 0.119691 MAX 0.169161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.344 MB LDB: TIME 7641.62 LOAD: AVG 0.119691 MAX 0.169161 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: TIME 7641.62 LOAD: AVG 0.119691 MAX 0.169161 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7641.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7641.63 PRESSURE: 2925000 -63.3078 -61.0555 66.6867 -61.0552 -140.468 -27.3708 66.6852 -27.3706 -50.8027 GPRESSURE: 2925000 -63.3431 -88.8134 81.4855 -14.0583 -66.9817 -44.4206 81.0502 17.2258 -13.0424 PRESSAVG: 2925000 45.3455 14.8137 -1.05009 14.8137 -1.61133 9.21099 -1.05011 9.21093 -28.1977 GPRESSAVG: 2925000 45.1056 14.7316 -0.96507 14.7921 -1.34813 9.15572 -1.65091 9.53965 -28.2499 TIMING: 2925000 CPU: 7639.92, 0.00257529/step Wall: 7639.92, 0.00257529/step, 5.06116 hours remaining, 205.601562 MB of memory in use. ENERGY: 2925000 662.7868 1919.5243 1878.3587 109.8345 -212958.6704 18077.9033 0.0000 0.0000 34580.1070 -155730.1560 299.3626 -190310.2630 -155630.2270 299.2787 -84.8593 -47.7891 562726.7432 5.1788 5.1692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2925000 WRITING COORDINATES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2926000 106.791 -143.25 -133.305 -143.249 65.9254 -23.4508 -133.306 -23.4509 -279.054 GPRESSURE: 2926000 137.729 -154.36 -135.892 -103.422 46.1326 -13.7981 -147.425 18.5304 -188.097 PRESSAVG: 2926000 -21.7803 -5.21517 2.67347 -5.21518 27.2172 -11.0369 2.67348 -11.0369 -6.66255 GPRESSAVG: 2926000 -21.6502 -5.19196 2.81004 -5.24143 26.9704 -11.6624 2.74729 -10.7346 -6.4497 TIMING: 2926000 CPU: 7645.49, 0.00556699/step Wall: 7645.49, 0.00556699/step, 10.9391 hours remaining, 205.816406 MB of memory in use. ENERGY: 2926000 617.5663 1873.0208 1830.1771 118.3760 -212822.8379 18120.5393 0.0000 0.0000 34662.6596 -155600.4988 300.0773 -190263.1584 -155500.3960 299.4985 -35.4458 -1.4117 562961.1852 -0.4086 -0.3765 PRESSURE: 2927000 139.282 -41.049 -4.45921 -41.0491 252.489 -47.0723 -4.46012 -47.0716 85.5752 GPRESSURE: 2927000 123.864 60.5955 -80.5258 -34.0706 276.059 -39.5779 54.8577 -93.5985 174.91 PRESSAVG: 2927000 -5.01506 -4.1184 1.92643 -4.11838 16.7556 7.79867 1.9264 7.79869 4.35836 GPRESSAVG: 2927000 -5.50589 -4.03618 1.51066 -4.34794 16.8937 7.5679 2.46783 7.59474 4.6294 TIMING: 2927000 CPU: 7648.05, 0.00256098/step Wall: 7648.05, 0.00256098/step, 5.03162 hours remaining, 205.816406 MB of memory in use. ENERGY: 2927000 635.9809 1925.5498 1867.5088 100.2314 -213003.7446 18356.9801 0.0000 0.0000 34706.3869 -155411.1067 300.4559 -190117.4936 -155316.1981 299.2167 159.1154 191.6111 562900.3340 5.3663 5.3391 PRESSURE: 2928000 -155.485 -52.5784 -29.6388 -52.5793 -0.709468 169.283 -29.6383 169.282 -47.2627 GPRESSURE: 2928000 -83.1643 -52.6121 -84.4291 -40.5922 -7.20211 133.52 -20.8351 181.558 -5.54768 PRESSAVG: 2928000 13.1615 25.1814 -27.9535 25.1814 -16.7308 -30.2555 -27.9535 -30.2555 19.0587 GPRESSAVG: 2928000 13.3059 24.9343 -27.6728 25.3525 -16.6779 -30.0886 -28.6047 -30.1167 19.0345 TIMING: 2928000 CPU: 7650.61, 0.00256622/step Wall: 7650.61, 0.00256622/step, 5.04119 hours remaining, 205.816406 MB of memory in use. ENERGY: 2928000 649.0458 1891.1042 1835.9135 99.9057 -213303.0866 18395.9849 0.0000 0.0000 34324.5041 -156106.6282 297.1499 -190431.1324 -156007.6643 298.9601 -67.8191 -31.9714 563234.2395 5.1631 5.2209 LDB: ============= START OF LOAD BALANCING ============== 7654.63 LDB: ============== END OF LOAD BALANCING =============== 7654.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7654.63 LDB: ============= START OF LOAD BALANCING ============== 7654.89 LDB: Largest compute 5785 load 0.022911 is 19.1% of average load 0.119699 LDB: Average compute 0.001350 is 1.1% of average load 0.119699 LDB: TIME 7654.9 LOAD: AVG 0.119699 MAX 0.166765 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.387 MB LDB: TIME 7654.9 LOAD: AVG 0.119699 MAX 0.166765 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.387 MB LDB: TIME 7654.9 LOAD: AVG 0.119699 MAX 0.166765 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7654.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7654.9 PRESSURE: 2929000 -43.8317 30.0828 -66.8956 30.0834 98.3908 -157.371 -66.8963 -157.373 -44.9746 GPRESSURE: 2929000 24.0263 -20.8959 -76.2489 -52.6686 72.4978 -130.387 -93.5963 -206.359 13.5706 PRESSAVG: 2929000 23.1479 9.24185 9.29378 9.24187 -20.0891 -37.6319 9.29376 -37.632 3.9679 GPRESSAVG: 2929000 23.1735 9.41019 9.04807 9.20708 -20.0231 -37.6132 9.69385 -37.6329 4.08122 TIMING: 2929000 CPU: 7653.19, 0.00257851/step Wall: 7653.19, 0.00257851/step, 5.06461 hours remaining, 204.078125 MB of memory in use. ENERGY: 2929000 652.7895 1913.9056 1839.6950 103.8851 -213306.3650 18207.0713 0.0000 0.0000 34565.7487 -156023.2697 299.2383 -190589.0184 -155935.8366 297.7673 3.1948 36.6982 562967.5528 2.3422 2.4105 PRESSURE: 2930000 -205.892 213.041 173.368 213.041 63.3197 99.0106 173.368 99.0106 -150.297 GPRESSURE: 2930000 -183.379 167.916 136.335 149.87 100.675 39.2786 160.613 155.089 -102.177 PRESSAVG: 2930000 -16.1087 11.7222 -25.2239 11.7222 32.2691 7.81846 -25.2239 7.81839 -9.3625 GPRESSAVG: 2930000 -16.1502 11.9702 -25.3648 11.553 32.13 7.86265 -24.9974 7.69587 -9.28568 TIMING: 2930000 CPU: 7655.75, 0.00255785/step Wall: 7655.75, 0.00255785/step, 5.02333 hours remaining, 204.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930000 639.2885 1886.4702 1842.6891 117.4120 -212994.4183 18080.7311 0.0000 0.0000 34377.4581 -156050.3693 297.6083 -190427.8274 -155959.6883 298.1794 -97.6228 -61.6270 562357.9160 2.2660 2.2314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2930000 WRITING COORDINATES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2931000 -159.88 121.002 32.1775 121.001 -98.3372 -17.2666 32.1771 -17.2663 -345.744 GPRESSURE: 2931000 -110.193 87.3712 112.674 54.5775 -58.5285 30.054 -21.864 -24.3904 -320.562 PRESSAVG: 2931000 5.65778 20.0624 -4.46523 20.0624 -13.5968 -9.91598 -4.46526 -9.91595 14.0618 GPRESSAVG: 2931000 5.49379 19.7694 -4.18847 20.3062 -13.4672 -9.58851 -4.37744 -10.1393 14.1838 TIMING: 2931000 CPU: 7658.33, 0.00258007/step Wall: 7658.33, 0.00258007/step, 5.06625 hours remaining, 204.078125 MB of memory in use. ENERGY: 2931000 599.5054 1866.8348 1858.8136 112.9597 -212740.5387 17938.7479 0.0000 0.0000 34535.2512 -155828.4261 298.9743 -190363.6773 -155740.4803 298.5454 -201.3203 -163.0946 563676.3086 2.0409 2.0701 PRESSURE: 2932000 -334.013 -61.2857 -84.0825 -61.2859 -29.0079 12.0351 -84.0811 12.0362 113.923 GPRESSURE: 2932000 -315.132 -163.544 -119.451 -64.9679 10.1063 34.3648 -88.109 35.0531 148.118 PRESSAVG: 2932000 -22.1489 3.64652 13.2867 3.64652 -0.011284 3.54098 13.2867 3.54103 23.6625 GPRESSAVG: 2932000 -21.8279 3.83655 13.0798 4.08272 0.0725858 3.57574 13.1892 3.61774 23.2565 TIMING: 2932000 CPU: 7660.89, 0.00256025/step Wall: 7660.89, 0.00256025/step, 5.02663 hours remaining, 204.078125 MB of memory in use. ENERGY: 2932000 633.1142 1880.8405 1833.6055 112.7255 -212836.4959 18015.0071 0.0000 0.0000 34619.1887 -155742.0145 299.7010 -190361.2031 -155646.8714 298.6076 -83.0326 -52.3025 562514.8362 0.5008 0.5004 LDB: ============= START OF LOAD BALANCING ============== 7664.91 LDB: ============== END OF LOAD BALANCING =============== 7664.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7664.91 LDB: ============= START OF LOAD BALANCING ============== 7665.17 LDB: Largest compute 5786 load 0.022780 is 19.0% of average load 0.119663 LDB: Average compute 0.001348 is 1.1% of average load 0.119663 LDB: TIME 7665.17 LOAD: AVG 0.119663 MAX 0.166353 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 7665.17 LOAD: AVG 0.119663 MAX 0.166353 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: TIME 7665.17 LOAD: AVG 0.119663 MAX 0.166353 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7665.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7665.18 PRESSURE: 2933000 -40.2422 -73.7997 -48.7388 -73.7996 -118.271 106.297 -48.7378 106.298 37.9398 GPRESSURE: 2933000 24.3413 -123.507 -53.1192 -37.7068 -115.972 61.7369 -77.6145 87.8785 67.6163 PRESSAVG: 2933000 -6.49192 -9.18977 -4.83931 -9.18975 27.2036 -15.6109 -4.83933 -15.6109 0.64798 GPRESSAVG: 2933000 -6.85875 -8.97059 -4.63009 -9.50379 27.4409 -16.3667 -4.84519 -15.516 0.755589 TIMING: 2933000 CPU: 7663.46, 0.00257387/step Wall: 7663.46, 0.00257387/step, 5.05266 hours remaining, 208.117188 MB of memory in use. ENERGY: 2933000 672.6207 1900.6874 1825.5851 103.9990 -212694.8390 18054.5599 0.0000 0.0000 34540.7566 -155596.6303 299.0220 -190137.3869 -155505.7847 299.5330 -40.1911 -8.0048 561845.0216 7.1199 7.1126 PRESSURE: 2934000 -299.003 99.898 164.766 99.8978 -385.589 -126.324 164.766 -126.322 -85.8091 GPRESSURE: 2934000 -325.504 36.1774 135.226 198.746 -313.909 -131.581 111.783 -91.9107 -43.0497 PRESSAVG: 2934000 5.08626 17.5168 -14.7349 17.5168 5.54956 -12.0312 -14.735 -12.0312 -13.9569 GPRESSAVG: 2934000 5.03886 17.506 -14.8499 17.9434 5.58832 -11.1988 -15.2186 -11.9452 -13.8943 TIMING: 2934000 CPU: 7666.03, 0.00256084/step Wall: 7666.03, 0.00256084/step, 5.02635 hours remaining, 208.195312 MB of memory in use. ENERGY: 2934000 630.1181 1893.9943 1839.3125 98.0952 -212085.1958 17640.1690 0.0000 0.0000 34621.1511 -155362.3556 299.7180 -189983.5067 -155276.7075 300.5867 -256.8003 -227.4878 561986.7687 -1.1070 -1.0890 PRESSURE: 2935000 -7.26526 37.787 -189.782 37.7878 -369.994 -8.21853 -189.781 -8.2182 158.245 GPRESSURE: 2935000 17.7039 107.251 -277.817 -33.2925 -290.34 29.7902 -132.639 -27.9898 156.004 PRESSAVG: 2935000 1.90962 20.0823 -19.1425 20.0822 -12.0126 13.345 -19.1425 13.345 8.61666 GPRESSAVG: 2935000 1.88477 19.894 -19.5474 20.2275 -12.2044 13.0472 -18.878 13.4532 8.74474 TIMING: 2935000 CPU: 7668.59, 0.0025659/step Wall: 7668.59, 0.0025659/step, 5.03558 hours remaining, 208.195312 MB of memory in use. ENERGY: 2935000 625.5349 1846.8077 1841.4110 110.9788 -212835.6395 18062.8113 0.0000 0.0000 34460.4333 -155887.6626 298.3266 -190348.0959 -155792.3577 299.3325 -73.0048 -38.8772 562022.0495 -0.4955 -0.5250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2935000 WRITING VELOCITIES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2935000 WRITING COORDINATES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2936000 58.8413 -1.00962 -43.8599 -1.00841 217.164 44.3785 -43.8611 44.3781 -40.726 GPRESSURE: 2936000 63.045 10.2973 -37.542 4.00265 247.84 24.3636 -111.007 36.8066 8.59167 PRESSAVG: 2936000 -19.2603 -23.2382 14.2977 -23.2383 -39.2555 6.21471 14.2977 6.21469 57.6679 GPRESSAVG: 2936000 -19.3007 -23.0982 14.3781 -23.7887 -39.274 6.1991 14.2097 5.96971 57.652 TIMING: 2936000 CPU: 7671.25, 0.00265899/step Wall: 7671.25, 0.00265899/step, 5.21754 hours remaining, 208.195312 MB of memory in use. ENERGY: 2936000 615.5987 1865.9879 1852.9994 108.1618 -212664.4885 18178.4832 0.0000 0.0000 34409.4358 -155633.8218 297.8851 -190043.2575 -155534.2976 298.8648 78.4266 106.4923 562534.2926 -0.2827 -0.3076 LDB: ============= START OF LOAD BALANCING ============== 7675.27 LDB: ============== END OF LOAD BALANCING =============== 7675.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7675.27 LDB: ============= START OF LOAD BALANCING ============== 7675.53 LDB: Largest compute 5786 load 0.023520 is 19.6% of average load 0.119715 LDB: Average compute 0.001355 is 1.1% of average load 0.119715 LDB: TIME 7675.53 LOAD: AVG 0.119715 MAX 0.163452 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.289 MB LDB: TIME 7675.53 LOAD: AVG 0.119715 MAX 0.163452 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.312 MB LDB: TIME 7675.53 LOAD: AVG 0.119715 MAX 0.163452 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7675.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7675.54 PRESSURE: 2937000 -345.944 70.6256 -26.3643 70.6256 -58.2819 -115.408 -26.3638 -115.408 -345.081 GPRESSURE: 2937000 -323.116 -2.3967 16.7176 148.752 -29.8484 -48.2519 -61.3949 -142.142 -298.837 PRESSAVG: 2937000 -13.776 -18.8424 19.5026 -18.8424 1.07651 -1.90953 19.5026 -1.90956 9.45905 GPRESSAVG: 2937000 -13.5219 -19.2382 19.4076 -18.5397 0.84329 -1.91793 19.8813 -1.63431 9.53513 TIMING: 2937000 CPU: 7673.83, 0.00258058/step Wall: 7673.83, 0.00258058/step, 5.06296 hours remaining, 205.996094 MB of memory in use. ENERGY: 2937000 638.4295 1882.7714 1843.2974 102.1145 -212774.4520 17872.5920 0.0000 0.0000 34668.8479 -155766.3994 300.1309 -190435.2473 -155668.8650 299.8571 -249.7691 -217.2672 561802.1964 -1.0802 -1.0478 PRESSURE: 2938000 -348.743 -155.223 53.0173 -155.222 -114.965 -30.4338 53.0171 -30.435 -179.284 GPRESSURE: 2938000 -310.949 -87.5841 32.3068 -173.464 -123.352 -19.5365 61.2522 9.46712 -102.283 PRESSAVG: 2938000 15.6531 10.0447 28.7353 10.0447 -30.433 1.7806 28.7353 1.7806 22.5954 GPRESSAVG: 2938000 15.7363 9.87892 29.1148 10.0563 -30.3247 1.8512 28.5028 1.30736 22.372 TIMING: 2938000 CPU: 7676.4, 0.00256451/step Wall: 7676.4, 0.00256451/step, 5.03072 hours remaining, 206.257812 MB of memory in use. ENERGY: 2938000 640.2235 1946.1704 1839.0243 101.7892 -212590.6687 17896.6448 0.0000 0.0000 34623.3587 -155543.4578 299.7371 -190166.8165 -155451.1916 299.3329 -214.3308 -178.8611 562081.7239 2.6052 2.5945 PRESSURE: 2939000 -308.272 -9.14245 49.4949 -9.14267 -331.582 -69.2149 49.4942 -69.2138 181.848 GPRESSURE: 2939000 -246.928 -16.9147 54.9294 -100.705 -307.421 28.2745 72.2617 -119.017 190.758 PRESSAVG: 2939000 -5.9321 -19.3676 3.02408 -19.3676 -21.4057 5.28013 3.0241 5.28013 30.6976 GPRESSAVG: 2939000 -5.97134 -19.1918 2.96707 -19.3455 -21.1786 5.14573 3.36293 5.36999 30.6717 TIMING: 2939000 CPU: 7678.96, 0.00256253/step Wall: 7678.96, 0.00256253/step, 5.02611 hours remaining, 206.269531 MB of memory in use. ENERGY: 2939000 651.7993 1912.4535 1841.1678 109.3708 -212423.3795 17941.1216 0.0000 0.0000 34670.4921 -155296.9745 300.1451 -189967.4665 -155189.1731 299.4863 -152.6684 -121.1967 562945.5801 1.1199 1.1739 WRITING VELOCITIES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2940000 WRITING COORDINATES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2940000 -341.721 -85.9282 -118.77 -85.9275 208.018 51.3712 -118.769 51.3711 -184.94 GPRESSURE: 2940000 -300.143 -106.485 -198.827 -93.6481 234.851 25.0702 -50.4557 -17.9644 -155.544 PRESSAVG: 2940000 -0.561792 -24.9936 2.61311 -24.9936 29.4529 0.882852 2.61308 0.88287 -25.8999 GPRESSAVG: 2940000 -0.434193 -24.7654 2.85797 -25.1363 29.3712 0.889889 2.68074 0.845354 -25.8676 TIMING: 2940000 CPU: 7681.56, 0.00260139/step Wall: 7681.56, 0.00260139/step, 5.10161 hours remaining, 206.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940000 659.8841 1869.1968 1856.4381 111.5693 -212297.9527 17926.4691 0.0000 0.0000 34536.2522 -155338.1432 298.9830 -189874.3954 -155242.8057 300.0164 -106.2143 -73.6119 562619.5083 0.9971 1.0231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2940000 LDB: ============= START OF LOAD BALANCING ============== 7685.58 LDB: ============== END OF LOAD BALANCING =============== 7685.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7685.58 LDB: ============= START OF LOAD BALANCING ============== 7685.83 LDB: Largest compute 5797 load 0.022343 is 18.7% of average load 0.119624 LDB: Average compute 0.001354 is 1.1% of average load 0.119624 LDB: TIME 7685.84 LOAD: AVG 0.119624 MAX 0.16528 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 7685.84 LOAD: AVG 0.119624 MAX 0.16528 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 7685.84 LOAD: AVG 0.119624 MAX 0.16528 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7685.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7685.84 PRESSURE: 2941000 31.2466 88.0923 -116.379 88.0927 -20.9308 -11.3861 -116.38 -11.3851 -14.7322 GPRESSURE: 2941000 113.373 98.1099 -157.249 55.2601 -9.9204 -14.259 -66.3466 -74.9517 -15.4607 PRESSAVG: 2941000 12.5833 10.3933 11.1247 10.3933 -1.95439 16.2284 11.1247 16.2285 -10.0978 GPRESSAVG: 2941000 12.4251 10.1488 11.0748 10.3511 -1.95248 16.3024 10.7731 16.5325 -10.2258 TIMING: 2941000 CPU: 7684.13, 0.00256729/step Wall: 7684.13, 0.00256729/step, 5.03404 hours remaining, 206.710938 MB of memory in use. ENERGY: 2941000 639.5418 1963.7009 1859.4709 110.1942 -213095.5636 18267.7704 0.0000 0.0000 34583.1502 -155671.7352 299.3890 -190254.8853 -155572.5132 299.8007 -1.4721 29.3306 562698.4087 0.1771 0.0823 PRESSURE: 2942000 -15.3108 -20.7819 -43.7178 -20.7823 -36.2964 95.4078 -43.7176 95.4091 10.8422 GPRESSURE: 2942000 83.4465 -29.5105 -23.7392 69.1087 -72.2251 131.847 6.27494 11.89 48.1239 PRESSAVG: 2942000 -11.0209 40.2031 13.6384 40.2031 3.99779 -20.9457 13.6384 -20.9458 -5.24062 GPRESSAVG: 2942000 -11.0319 39.9477 13.6246 40.2718 3.7223 -20.3513 13.946 -21.4728 -4.95471 TIMING: 2942000 CPU: 7686.68, 0.00254951/step Wall: 7686.68, 0.00254951/step, 4.99847 hours remaining, 206.781250 MB of memory in use. ENERGY: 2942000 637.8313 1903.7109 1851.2820 112.9764 -212742.6179 18156.1689 0.0000 0.0000 34515.9237 -155564.7247 298.8070 -190080.6485 -155463.9243 299.0446 -13.5883 19.7818 563415.5948 -4.0879 -4.0881 PRESSURE: 2943000 0.0761883 152.527 16.7216 152.526 216.178 26.8542 16.7209 26.8537 -75.9749 GPRESSURE: 2943000 58.1922 260.044 47.2981 118.464 209.662 -15.5185 -19.7718 -27.4155 -29.6263 PRESSAVG: 2943000 -0.208694 3.95335 -28.6872 3.95331 -17.0078 -36.2503 -28.6872 -36.2503 2.72821 GPRESSAVG: 2943000 -0.0822017 4.46263 -28.7012 3.80044 -16.9979 -36.3353 -28.6219 -36.2337 2.72057 TIMING: 2943000 CPU: 7689.24, 0.00256218/step Wall: 7689.24, 0.00256218/step, 5.02259 hours remaining, 206.781250 MB of memory in use. ENERGY: 2943000 639.5238 1901.5082 1893.6958 115.6571 -212794.7742 18113.2327 0.0000 0.0000 34871.0461 -155260.1106 301.8813 -190131.1567 -155175.3729 300.3916 46.7598 79.4093 561460.3896 -4.8294 -4.7865 PRESSURE: 2944000 106.19 -40.3186 -43.9529 -40.3193 -110.361 172.57 -43.9528 172.57 -143.383 GPRESSURE: 2944000 112.861 -88.708 -114.298 -14.452 -106.449 105.129 -70.0494 197.871 -55.1346 PRESSAVG: 2944000 -1.63591 -8.23507 -8.00816 -8.23512 10.5864 26.5171 -8.00815 26.517 23.9306 GPRESSAVG: 2944000 -1.65823 -8.68285 -7.69967 -8.11294 10.5758 25.9537 -7.87084 26.7609 23.946 TIMING: 2944000 CPU: 7691.81, 0.00256871/step Wall: 7691.81, 0.00256871/step, 5.03467 hours remaining, 206.781250 MB of memory in use. ENERGY: 2944000 619.2132 1853.8813 1795.5347 92.9377 -212760.4356 18001.8312 0.0000 0.0000 34761.9645 -155635.0730 300.9370 -190397.0376 -155535.8621 299.8569 -49.1848 -16.2410 563506.5659 10.9604 10.9545 LDB: ============= START OF LOAD BALANCING ============== 7695.83 LDB: ============== END OF LOAD BALANCING =============== 7695.83 LDB: =============== DONE WITH MIGRATION ================ 7695.83 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7696.09 LDB: Largest compute 5785 load 0.022468 is 18.8% of average load 0.119642 LDB: Average compute 0.001352 is 1.1% of average load 0.119642 LDB: TIME 7696.09 LOAD: AVG 0.119642 MAX 0.164984 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 7696.09 LOAD: AVG 0.119642 MAX 0.164984 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: TIME 7696.09 LOAD: AVG 0.119642 MAX 0.164984 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7696.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7696.1 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2945000 WRITING COORDINATES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2945000 63.706 -29.1662 87.0107 -29.166 -96.319 105.818 87.0102 105.817 -3.74355 GPRESSURE: 2945000 120.595 23.265 25.9352 -82.3841 -76.4533 90.4037 113.233 137.887 15.924 PRESSAVG: 2945000 -27.6837 -6.94615 15.4313 -6.94622 9.84465 29.4482 15.4313 29.4482 27.2476 GPRESSAVG: 2945000 -27.5473 -6.37358 15.1842 -7.30837 9.6277 29.4618 15.3447 29.429 27.3197 TIMING: 2945000 CPU: 7694.4, 0.0025906/step Wall: 7694.4, 0.0025906/step, 5.07685 hours remaining, 207.152344 MB of memory in use. ENERGY: 2945000 649.1641 1897.1897 1815.9870 104.6569 -212673.8672 18097.2183 0.0000 0.0000 34494.0077 -155615.6436 298.6173 -190109.6513 -155527.6702 299.5624 -12.1188 20.0217 563187.1121 3.1362 3.1334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2945000 WRITING VELOCITIES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2946000 -113.607 90.8898 246.584 90.8899 -336.788 9.34683 246.584 9.34658 5.61612 GPRESSURE: 2946000 -63.3763 68.3855 197.267 122.655 -314.204 -1.01392 283.955 156.3 42.64 PRESSAVG: 2946000 -3.25669 -1.80873 12.5981 -1.80877 -41.7917 22.6242 12.5981 22.6242 22.6438 GPRESSAVG: 2946000 -3.23323 -1.94347 13.1226 -2.15272 -41.822 23.0365 12.3697 22.592 22.8539 TIMING: 2946000 CPU: 7696.96, 0.00256498/step Wall: 7696.96, 0.00256498/step, 5.02594 hours remaining, 207.281250 MB of memory in use. ENERGY: 2946000 675.9753 1870.0552 1830.9390 94.4867 -212223.8010 17726.9919 0.0000 0.0000 34498.2286 -155527.1242 298.6538 -190025.3528 -155435.0111 299.3780 -148.2597 -111.6468 562516.9580 -7.4682 -7.4004 PRESSURE: 2947000 213.641 70.5101 22.3358 70.5114 -439.275 71.7643 22.3372 71.7639 -124.186 GPRESSURE: 2947000 217.398 137.467 58.5669 36.6654 -394.832 91.8295 -79.4091 16.166 -69.5371 PRESSAVG: 2947000 -33.8272 -18.7055 8.20442 -18.7055 13.7106 10.0307 8.20446 10.0308 24.2671 GPRESSAVG: 2947000 -33.9361 -19.0245 8.11441 -18.3825 13.8985 9.44458 8.53822 10.0869 24.1314 TIMING: 2947000 CPU: 7699.52, 0.0025534/step Wall: 7699.52, 0.0025534/step, 5.00254 hours remaining, 207.281250 MB of memory in use. ENERGY: 2947000 639.7973 1847.9979 1849.4963 115.3686 -212718.1755 18147.6838 0.0000 0.0000 34693.3151 -155424.5164 300.3427 -190117.8315 -155327.3654 299.4193 -116.6064 -82.3237 563495.7070 1.3835 1.3646 PRESSURE: 2948000 -248.926 -25.9148 -116.167 -25.9143 98.8545 -24.1492 -116.169 -24.1486 -12.5748 GPRESSURE: 2948000 -193.579 -32.8024 -101.187 -52.3453 124.53 -91.1718 -15.0079 82.5836 1.58457 PRESSAVG: 2948000 -29.9351 0.768617 -10.828 0.768633 21.4986 0.7381 -10.828 0.738114 29.2309 GPRESSAVG: 2948000 -29.5072 0.56258 -10.9155 0.918056 21.2917 1.23028 -10.686 0.843916 29.0384 TIMING: 2948000 CPU: 7702.07, 0.00255619/step Wall: 7702.07, 0.00255619/step, 5.00729 hours remaining, 207.347656 MB of memory in use. ENERGY: 2948000 658.3139 1878.1686 1826.1528 100.7922 -213131.2725 18266.8432 0.0000 0.0000 34774.1532 -155626.8486 301.0425 -190401.0018 -155531.0657 300.1082 -54.2154 -22.4884 561491.8932 6.9315 6.9410 LDB: ============= START OF LOAD BALANCING ============== 7706.09 LDB: ============== END OF LOAD BALANCING =============== 7706.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7706.09 LDB: ============= START OF LOAD BALANCING ============== 7706.35 LDB: Largest compute 5786 load 0.023723 is 19.8% of average load 0.119600 LDB: Average compute 0.001356 is 1.1% of average load 0.119600 LDB: TIME 7706.35 LOAD: AVG 0.1196 MAX 0.163311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.34 MB LDB: TIME 7706.35 LOAD: AVG 0.1196 MAX 0.163311 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: TIME 7706.35 LOAD: AVG 0.1196 MAX 0.163311 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7706.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7706.36 PRESSURE: 2949000 70.7086 -162.748 -3.84539 -162.747 -130.105 59.5623 -3.84579 59.5631 87.3646 GPRESSURE: 2949000 84.216 -143.969 -38.144 -162.303 -62.1001 80.6073 39.3065 68.819 102.361 PRESSAVG: 2949000 -16.7873 -8.29425 3.40494 -8.29423 4.29466 -8.1111 3.40489 -8.11112 19.934 GPRESSAVG: 2949000 -17.0839 -8.35467 3.89239 -8.69603 4.36989 -8.48831 3.16922 -8.0772 20.089 TIMING: 2949000 CPU: 7704.65, 0.00257594/step Wall: 7704.65, 0.00257594/step, 5.04527 hours remaining, 204.832031 MB of memory in use. ENERGY: 2949000 622.7754 1858.5923 1833.0805 103.8569 -212630.6256 18047.8928 0.0000 0.0000 34741.6253 -155422.8025 300.7609 -190164.4277 -155323.6758 299.2672 9.3228 41.4923 562812.2860 2.4805 2.4583 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2950000 WRITING COORDINATES TO RESTART FILE AT STEP 2950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2950000 198.237 -85.8497 90.4663 -85.85 227.825 -153.42 90.4677 -153.418 -19.1723 GPRESSURE: 2950000 202.468 -60.6547 140.777 -194.151 253.426 -144.789 107.163 -146.042 54.0046 PRESSAVG: 2950000 -0.171795 21.6845 -17.4593 21.6845 4.71718 -3.71849 -17.4593 -3.71848 1.91079 GPRESSAVG: 2950000 -0.248156 21.615 -17.4829 22.2111 4.77798 -3.57592 -17.3619 -3.4733 1.94657 TIMING: 2950000 CPU: 7707.3, 0.00264737/step Wall: 7707.3, 0.00264737/step, 5.18443 hours remaining, 204.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2950000 620.8817 1936.6916 1837.2483 115.6702 -213354.5992 18613.9322 0.0000 0.0000 34590.1258 -155640.0494 299.4494 -190230.1752 -155540.4618 299.4416 135.6298 169.9663 562789.8876 2.1521 2.1588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2950000 PRESSURE: 2951000 81.8953 -87.441 -113.543 -87.4408 219.153 155.609 -113.542 155.61 -116.67 GPRESSURE: 2951000 89.234 -144.189 -166.906 -90.7862 293.359 122.957 -20.4631 197.046 -108.581 PRESSAVG: 2951000 -12.7371 25.9807 -9.01359 25.9807 21.6311 -30.2978 -9.01358 -30.2978 4.57743 GPRESSAVG: 2951000 -12.3833 25.9921 -9.16141 25.8165 21.6115 -30.5526 -8.73112 -30.0368 4.41166 TIMING: 2951000 CPU: 7709.85, 0.00255789/step Wall: 7709.85, 0.00255789/step, 5.00849 hours remaining, 204.898438 MB of memory in use. ENERGY: 2951000 629.4915 1931.2619 1829.1060 123.1616 -212972.3998 18346.3402 0.0000 0.0000 34511.1858 -155601.8528 298.7660 -190113.0386 -155512.2647 299.3389 61.4592 91.3373 562030.0491 4.4905 4.5466 PRESSURE: 2952000 -24.0891 71.7913 237.581 71.7912 6.09519 -9.48738 237.58 -9.48686 24.6353 GPRESSURE: 2952000 31.8671 129.071 264.921 48.4395 24.8224 -33.2974 208.09 13.3714 52.4929 PRESSAVG: 2952000 -9.25418 19.6331 11.547 19.6331 24.9405 -31.4639 11.547 -31.464 -5.25777 GPRESSAVG: 2952000 -9.3869 19.8885 11.5019 19.15 25.0202 -30.9632 11.7432 -31.5603 -5.0715 TIMING: 2952000 CPU: 7712.41, 0.00256075/step Wall: 7712.41, 0.00256075/step, 5.01337 hours remaining, 204.898438 MB of memory in use. ENERGY: 2952000 649.0272 1919.9704 1847.0881 102.9261 -212736.3124 18273.8589 0.0000 0.0000 34568.0870 -155375.3546 299.2586 -189943.4416 -155278.3384 299.8102 2.2138 36.3942 562018.3683 3.4762 3.5206 LDB: ============= START OF LOAD BALANCING ============== 7716.43 LDB: ============== END OF LOAD BALANCING =============== 7716.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7716.44 LDB: ============= START OF LOAD BALANCING ============== 7716.69 LDB: Largest compute 5786 load 0.025090 is 21.0% of average load 0.119661 LDB: Average compute 0.001356 is 1.1% of average load 0.119661 LDB: TIME 7716.69 LOAD: AVG 0.119661 MAX 0.162292 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.41 MB LDB: TIME 7716.7 LOAD: AVG 0.119661 MAX 0.162292 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: TIME 7716.7 LOAD: AVG 0.119661 MAX 0.162292 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7716.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7716.7 PRESSURE: 2953000 -107.874 54.7246 -111.187 54.7242 45.6636 -108.618 -111.187 -108.618 -132.878 GPRESSURE: 2953000 -20.9936 -69.3784 -26.3013 69.2759 50.5587 -72.3397 -131.166 -24.8233 -122.316 PRESSAVG: 2953000 -14.5832 -4.11528 20.5321 -4.11528 9.94417 -15.5357 20.5321 -15.5357 -13.0342 GPRESSAVG: 2953000 -14.4142 -4.53569 20.3002 -4.0225 9.92493 -15.9571 20.4998 -15.0299 -12.9826 TIMING: 2953000 CPU: 7714.99, 0.00257768/step Wall: 7714.99, 0.00257768/step, 5.04581 hours remaining, 206.894531 MB of memory in use. ENERGY: 2953000 669.9471 1850.3155 1850.3921 101.0802 -212996.1761 18150.4222 0.0000 0.0000 34331.2131 -156042.8058 297.2080 -190374.0190 -155945.9745 299.3862 -65.0293 -30.9171 562167.0309 -5.8911 -5.8240 PRESSURE: 2954000 71.5342 41.913 42.9439 41.912 86.7749 -229.497 42.9431 -229.497 -3.48146 GPRESSURE: 2954000 53.1479 52.6214 80.114 89.3424 184.456 -159.537 28.5362 -239.783 12.6615 PRESSAVG: 2954000 -10.3875 4.51177 8.65051 4.51176 -17.6659 -8.83931 8.65048 -8.8393 25.5416 GPRESSAVG: 2954000 -10.5586 4.76852 8.73235 4.33498 -17.8075 -8.65989 8.7118 -8.90187 25.7675 TIMING: 2954000 CPU: 7717.55, 0.00256315/step Wall: 7717.55, 0.00256315/step, 5.01665 hours remaining, 207.097656 MB of memory in use. ENERGY: 2954000 601.7432 1871.9601 1823.1359 115.0954 -212811.8258 18175.6412 0.0000 0.0000 34642.5432 -155581.7068 299.9032 -190224.2500 -155480.9741 298.5802 51.6092 83.4217 563565.9587 -0.8373 -0.8662 PRESSURE: 2955000 33.7885 4.41351 81.0401 4.41307 11.7369 13.427 81.0404 13.427 -11.4876 GPRESSURE: 2955000 96.987 23.3973 100.8 8.78604 83.2408 76.5624 75.3162 -39.1322 -53.7971 PRESSAVG: 2955000 -48.0454 5.68151 -0.0460533 5.68151 23.889 -30.6869 -0.0460341 -30.6869 6.61875 GPRESSAVG: 2955000 -47.8584 5.67116 -0.23534 6.02655 23.865 -30.3449 -0.075419 -31.4551 6.59499 TIMING: 2955000 CPU: 7720.12, 0.00256659/step Wall: 7720.12, 0.00256659/step, 5.02268 hours remaining, 207.097656 MB of memory in use. ENERGY: 2955000 642.1556 1904.1128 1820.9535 103.4136 -213010.2060 18317.9889 0.0000 0.0000 34655.3860 -155566.1957 300.0143 -190221.5817 -155477.7228 298.8022 11.3459 42.1436 562366.7518 -5.8459 -5.7995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2955000 WRITING COORDINATES TO RESTART FILE AT STEP 2955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2956000 -136.941 45.1275 -39.8254 45.1269 68.4395 -34.1838 -39.8256 -34.1842 -117.987 GPRESSURE: 2956000 -137.033 17.2848 -26.9673 78.9837 150.911 -72.7134 24.8481 -65.9597 -104.496 PRESSAVG: 2956000 17.669 27.5017 -6.40136 27.5018 5.6821 6.08258 -6.40135 6.08256 -14.3395 GPRESSAVG: 2956000 17.6651 27.5685 -6.43797 26.9904 5.81778 5.9237 -6.64632 6.35307 -14.3185 TIMING: 2956000 CPU: 7722.71, 0.00259182/step Wall: 7722.71, 0.00259183/step, 5.07134 hours remaining, 207.175781 MB of memory in use. ENERGY: 2956000 647.2937 1859.2915 1851.7172 103.1367 -212357.2426 17892.8015 0.0000 0.0000 34472.8340 -155530.1679 298.4340 -190003.0020 -155434.3477 299.0732 -62.1629 -30.2058 562942.0931 3.0039 3.0548 LDB: ============= START OF LOAD BALANCING ============== 7726.73 LDB: ============== END OF LOAD BALANCING =============== 7726.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7726.73 LDB: ============= START OF LOAD BALANCING ============== 7726.99 LDB: Largest compute 5786 load 0.022153 is 18.5% of average load 0.119687 LDB: Average compute 0.001361 is 1.1% of average load 0.119687 LDB: TIME 7726.99 LOAD: AVG 0.119687 MAX 0.165723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.332 MB LDB: TIME 7726.99 LOAD: AVG 0.119687 MAX 0.165723 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.336 MB LDB: TIME 7726.99 LOAD: AVG 0.119687 MAX 0.165723 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7726.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7727 PRESSURE: 2957000 -144.162 118.441 23.5224 118.443 -189.628 -12.068 23.5211 -12.0699 -100.079 GPRESSURE: 2957000 -155.681 108.509 16.8171 98.7395 -109.901 41.3087 -14.0722 -29.1339 -78.3696 PRESSAVG: 2957000 9.43676 2.00952 26.9508 2.00955 0.82971 -0.845287 26.9508 -0.845239 -28.2736 GPRESSAVG: 2957000 9.32125 1.80967 27.0509 2.33632 0.583484 -1.21462 26.9198 -0.77942 -27.8734 TIMING: 2957000 CPU: 7725.28, 0.00256839/step Wall: 7725.28, 0.00256839/step, 5.02476 hours remaining, 204.589844 MB of memory in use. ENERGY: 2957000 672.8046 1872.3804 1834.3860 104.3236 -213009.0072 18079.0857 0.0000 0.0000 34668.3470 -155777.6799 300.1265 -190446.0269 -155690.2388 299.4216 -144.6230 -114.6503 563122.2465 -6.0024 -5.9895 PRESSURE: 2958000 -56.4952 43.0887 50.0304 43.0877 -294.266 17.294 50.0302 17.2941 -135.811 GPRESSURE: 2958000 -42.7944 29.2866 18.9006 28.1148 -224.107 56.903 -15.9849 8.63929 -107.85 PRESSAVG: 2958000 -11.1618 16.7893 22.7236 16.7893 5.24881 -41.127 22.7236 -41.127 -5.09933 GPRESSAVG: 2958000 -11.2007 16.7868 22.5298 16.1754 5.69761 -41.4604 23.1238 -40.8001 -5.30231 TIMING: 2958000 CPU: 7727.83, 0.00255121/step Wall: 7727.83, 0.00255121/step, 4.99045 hours remaining, 204.589844 MB of memory in use. ENERGY: 2958000 631.0710 1920.4728 1836.9770 98.0712 -213040.5388 18068.0757 0.0000 0.0000 34355.2715 -156130.5995 297.4162 -190485.8711 -156034.0314 298.4041 -162.1907 -124.9170 562129.8944 -3.6708 -3.6018 PRESSURE: 2959000 110.444 -142.51 -18.7725 -142.511 -153.126 -54.8723 -18.7722 -54.8726 -76.8897 GPRESSURE: 2959000 113.973 -171.589 66.0568 -113.738 -126.884 -62.9414 16.7152 -23.9828 -6.96891 PRESSAVG: 2959000 -6.57515 18.3362 18.0216 18.3362 22.9776 -0.667824 18.0216 -0.667825 -1.80858 GPRESSAVG: 2959000 -6.63034 18.6133 18.1009 18.3496 22.9477 -0.820106 17.9219 -0.757534 -1.97232 TIMING: 2959000 CPU: 7730.38, 0.00255023/step Wall: 7730.38, 0.00255023/step, 4.98782 hours remaining, 204.589844 MB of memory in use. ENERGY: 2959000 665.6155 1849.9765 1838.1134 91.4638 -213181.9201 18109.3605 0.0000 0.0000 34454.0579 -156173.3324 298.2714 -190627.3904 -156079.5388 297.7094 -39.8572 -6.6266 560462.0853 4.8646 4.7817 PRESSURE: 2960000 158.481 149.201 42.5609 149.201 107.649 -73.9665 42.5608 -73.9666 -128.597 GPRESSURE: 2960000 194.933 49.0223 19.489 206.374 147.928 -25.8489 87.3153 -114.879 -101.497 PRESSAVG: 2960000 15.8796 23.1812 -10.1371 23.1812 24.5016 -10.856 -10.1371 -10.856 -49.8292 GPRESSAVG: 2960000 16.0348 22.7055 -10.0357 23.4965 24.1639 -10.348 -9.98134 -11.0885 -49.6396 TIMING: 2960000 CPU: 7732.93, 0.00254942/step Wall: 7732.93, 0.00254942/step, 4.98553 hours remaining, 204.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960000 626.6862 1872.9675 1802.8210 101.0121 -212900.6464 18187.5426 0.0000 0.0000 34337.8608 -155971.7562 297.2655 -190309.6170 -155879.0568 298.5176 45.8444 80.4550 561788.6309 -3.1493 -3.1470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2960000 WRITING COORDINATES TO RESTART FILE AT STEP 2960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7737.13 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7737.13 LDB: =============== DONE WITH MIGRATION ================ 7737.13 LDB: ============= START OF LOAD BALANCING ============== 7737.39 LDB: Largest compute 5786 load 0.024129 is 20.2% of average load 0.119723 LDB: Average compute 0.001349 is 1.1% of average load 0.119723 LDB: TIME 7737.39 LOAD: AVG 0.119723 MAX 0.166931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 7737.39 LOAD: AVG 0.119723 MAX 0.166931 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 7737.39 LOAD: AVG 0.119723 MAX 0.166931 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7737.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7737.4 PRESSURE: 2961000 95.8297 -101.472 -69.1017 -101.473 58.2926 122.243 -69.1015 122.244 183.591 GPRESSURE: 2961000 142.309 -101.867 4.14414 -94.5228 52.2995 20.6034 -112.103 168.719 247.546 PRESSAVG: 2961000 11.5294 15.6937 11.0221 15.6937 -16.0588 -11.2053 11.0221 -11.2053 3.69404 GPRESSAVG: 2961000 11.7626 15.3364 10.7733 15.9476 -16.0308 -11.4418 11.0116 -11.0878 3.5196 TIMING: 2961000 CPU: 7735.68, 0.00274987/step Wall: 7735.68, 0.00274987/step, 5.37676 hours remaining, 204.078125 MB of memory in use. ENERGY: 2961000 615.6666 1858.1068 1840.0166 119.8234 -213245.0755 18418.2019 0.0000 0.0000 34415.6039 -155977.6562 297.9385 -190393.2601 -155892.9049 298.0857 112.5712 147.3849 561189.2700 -0.2784 -0.2495 PRESSURE: 2962000 67.3568 85.9847 84.1732 85.9859 51.4464 66.8423 84.1732 66.8417 -72.0645 GPRESSURE: 2962000 170.703 76.5959 69.6554 111.366 53.2896 86.2455 85.354 53.3711 -78.9657 PRESSAVG: 2962000 -0.0470286 24.94 13.6491 24.94 19.256 -1.88208 13.6491 -1.882 -13.1734 GPRESSAVG: 2962000 -0.00407818 25.7739 13.5761 24.0228 19.3006 -1.98571 13.9104 -2.14937 -13.3318 TIMING: 2962000 CPU: 7738.24, 0.00255815/step Wall: 7738.24, 0.00255815/step, 5.00119 hours remaining, 204.078125 MB of memory in use. ENERGY: 2962000 595.0112 1867.5959 1818.9406 103.6651 -213279.9183 18264.0805 0.0000 0.0000 34817.3299 -155813.2951 301.4163 -190630.6250 -155712.7841 298.7630 15.5795 48.3424 560162.5543 2.0119 1.9882 PRESSURE: 2963000 92.5107 -51.1787 31.6716 -51.1771 -109.343 63.019 31.672 63.0185 53.1357 GPRESSURE: 2963000 134.932 -1.08547 38.2321 -85.7594 -15.5404 134.81 113.521 67.6906 19.2692 PRESSAVG: 2963000 -2.47163 22.8046 -29.8975 22.8047 55.7454 6.60883 -29.8975 6.60885 -41.9984 GPRESSAVG: 2963000 -2.92597 22.874 -29.8337 22.4514 55.8629 6.56794 -30.2408 6.78574 -41.7482 TIMING: 2963000 CPU: 7740.8, 0.00255536/step Wall: 7740.8, 0.00255536/step, 4.99502 hours remaining, 204.078125 MB of memory in use. ENERGY: 2963000 659.4331 1842.6964 1840.0602 103.6509 -213306.4706 18417.5354 0.0000 0.0000 34564.1717 -155878.9229 299.2247 -190443.0946 -155780.6452 299.1951 12.1012 46.2201 562940.9966 3.7584 3.7296 PRESSURE: 2964000 -206.303 -104.119 50.4681 -104.118 -216.689 -144.582 50.468 -144.582 -250.633 GPRESSURE: 2964000 -176.272 -70.1389 76.883 -77.5909 -220.376 -78.6292 17.1367 -191.137 -166.46 PRESSAVG: 2964000 -3.94366 0.579776 -3.50131 0.579827 -4.59104 0.482137 -3.5013 0.48214 24.7131 GPRESSAVG: 2964000 -3.95949 -0.00289919 -3.14046 1.32461 -4.8548 0.687388 -3.93045 0.182342 24.8638 TIMING: 2964000 CPU: 7743.35, 0.00255708/step Wall: 7743.35, 0.00255708/step, 4.99766 hours remaining, 204.078125 MB of memory in use. ENERGY: 2964000 671.4583 1876.4162 1842.6347 109.9164 -212662.5501 18037.4640 0.0000 0.0000 34486.9136 -155637.7469 298.5559 -190124.6605 -155547.9299 298.8983 -224.5415 -187.7025 564082.1894 5.3928 5.3498 LDB: ============= START OF LOAD BALANCING ============== 7747.37 LDB: ============== END OF LOAD BALANCING =============== 7747.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7747.37 LDB: ============= START OF LOAD BALANCING ============== 7747.63 LDB: Largest compute 5786 load 0.024659 is 20.6% of average load 0.119692 LDB: Average compute 0.001357 is 1.1% of average load 0.119692 LDB: TIME 7747.63 LOAD: AVG 0.119692 MAX 0.166421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.902 MB LDB: TIME 7747.63 LOAD: AVG 0.119692 MAX 0.166421 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: TIME 7747.63 LOAD: AVG 0.119692 MAX 0.166421 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7747.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7747.64 PRESSURE: 2965000 144.574 7.22902 111.053 7.22832 -64.6728 -18.9565 111.053 -18.9567 146.13 GPRESSURE: 2965000 192.164 25.684 110.545 67.9297 19.3422 64.0048 149.028 -91.7011 118.454 PRESSAVG: 2965000 -12.2756 9.30279 -17.1408 9.3028 -9.41817 9.77439 -17.1407 9.77439 0.498697 GPRESSAVG: 2965000 -11.919 9.32041 -17.2262 9.18026 -9.47965 9.74901 -16.481 9.89094 0.436302 TIMING: 2965000 CPU: 7745.92, 0.00257142/step Wall: 7745.92, 0.00257142/step, 5.02497 hours remaining, 205.484375 MB of memory in use. ENERGY: 2965000 656.5819 1879.0612 1826.2745 105.9689 -212821.7369 18256.9845 0.0000 0.0000 34440.5918 -155656.2741 298.1548 -190096.8659 -155562.2496 299.2910 75.3437 109.9867 561833.1226 -7.0650 -6.9874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2965000 WRITING COORDINATES TO RESTART FILE AT STEP 2965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2966000 -50.1681 98.987 -33.1591 98.9864 11.666 116.296 -33.1586 116.295 -263.166 GPRESSURE: 2966000 -9.25652 57.1099 -33.4711 165.616 52.597 117.661 -51.2493 138.62 -249.431 PRESSAVG: 2966000 15.5912 8.85592 -6.31271 8.85592 14.9566 28.9835 -6.31269 28.9835 -28.1223 GPRESSAVG: 2966000 15.2667 9.29856 -6.26061 8.74792 15.2281 28.9028 -6.65544 28.8351 -28.2426 TIMING: 2966000 CPU: 7748.54, 0.00261784/step Wall: 7748.54, 0.00261784/step, 5.11497 hours remaining, 205.687500 MB of memory in use. ENERGY: 2966000 616.6316 1882.5798 1855.4381 105.5633 -212525.1235 17887.5733 0.0000 0.0000 34416.9199 -155760.4175 297.9499 -190177.3373 -155667.2543 299.0942 -100.5559 -68.6968 562927.0643 0.8085 0.7507 PRESSURE: 2967000 -453.108 20.0202 -60.3709 20.0204 -319.589 101.555 -60.3707 101.555 -261.829 GPRESSURE: 2967000 -415.538 -5.09624 -43.7599 21.0451 -308.201 128.281 -124.416 84.9392 -206.851 PRESSAVG: 2967000 -10.1711 -11.8024 6.57661 -11.8024 -33.3266 9.80636 6.5766 9.80641 52.3844 GPRESSAVG: 2967000 -10.1151 -12.1397 6.37255 -11.604 -33.3086 9.86433 6.90354 10.0813 52.5476 TIMING: 2967000 CPU: 7751.1, 0.002557/step Wall: 7751.1, 0.002557/step, 4.99538 hours remaining, 205.687500 MB of memory in use. ENERGY: 2967000 651.8235 1856.6521 1837.4778 104.2325 -212122.8300 17622.1637 0.0000 0.0000 34375.3577 -155675.1228 297.5901 -190050.4805 -155585.1215 299.5341 -344.8422 -310.1965 564885.9504 2.9622 3.0413 PRESSURE: 2968000 118.105 -22.3047 -84.2807 -22.3056 -271.994 -66.2397 -84.2816 -66.2398 90.1778 GPRESSURE: 2968000 148.622 4.24318 -73.7924 23.6921 -211.673 -64.3006 -65.9758 -1.16859 95.7307 PRESSAVG: 2968000 17.9246 -16.3881 14.2415 -16.3882 -4.01309 -4.36443 14.2415 -4.36444 -20.3002 GPRESSAVG: 2968000 18.0036 -16.2044 14.1591 -16.6062 -3.94422 -4.1091 13.9274 -4.32915 -20.3405 TIMING: 2968000 CPU: 7753.65, 0.00255269/step Wall: 7753.65, 0.00255269/step, 4.98626 hours remaining, 205.687500 MB of memory in use. ENERGY: 2968000 645.5046 1854.4964 1833.3158 114.4389 -212633.3323 18029.6306 0.0000 0.0000 34391.1345 -155764.8115 297.7267 -190155.9460 -155664.5013 298.9743 -21.2369 10.8932 562478.9617 -2.1296 -2.0937 LDB: ============= START OF LOAD BALANCING ============== 7757.67 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7757.67 LDB: =============== DONE WITH MIGRATION ================ 7757.67 LDB: ============= START OF LOAD BALANCING ============== 7757.92 LDB: Largest compute 5786 load 0.024184 is 20.2% of average load 0.119654 LDB: Average compute 0.001356 is 1.1% of average load 0.119654 LDB: TIME 7757.93 LOAD: AVG 0.119654 MAX 0.167614 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.359 MB LDB: TIME 7757.93 LOAD: AVG 0.119654 MAX 0.167614 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.379 MB LDB: TIME 7757.93 LOAD: AVG 0.119654 MAX 0.167614 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7757.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7757.94 PRESSURE: 2969000 27.1874 6.2572 -32.0153 6.25714 -9.71958 60.3856 -32.0155 60.3861 43.2484 GPRESSURE: 2969000 27.3991 -37.8937 -95.9181 65.3154 27.0561 53.6319 -21.3052 80.4287 95.6675 PRESSAVG: 2969000 -7.82112 -35.3017 11.4387 -35.3017 -12.4174 -0.920974 11.4387 -0.920943 11.4474 GPRESSAVG: 2969000 -7.64067 -35.639 11.5218 -35.117 -12.4803 -0.578081 11.6712 -1.25597 11.1138 TIMING: 2969000 CPU: 7756.22, 0.00256626/step Wall: 7756.22, 0.00256626/step, 5.01204 hours remaining, 207.808594 MB of memory in use. ENERGY: 2969000 646.2804 1905.6035 1824.9229 96.2835 -212835.9725 18100.9144 0.0000 0.0000 34602.1346 -155659.8332 299.5533 -190261.9678 -155565.4181 299.5381 20.2387 50.0409 559522.0265 -2.9303 -3.0024 PRESSURE: 2970000 -312.59 -168.678 41.2434 -168.68 -253.101 169.635 41.2436 169.635 36.3549 GPRESSURE: 2970000 -221.58 -201.226 20.1994 -102.062 -213.947 173.44 -17.9966 110.631 13.0803 PRESSAVG: 2970000 23.2275 17.161 -1.57259 17.161 -20.8143 10.5747 -1.57257 10.5747 8.98608 GPRESSAVG: 2970000 23.1181 17.627 -1.83841 16.8617 -20.7905 10.056 -1.56539 10.6888 9.11003 TIMING: 2970000 CPU: 7758.77, 0.00255086/step Wall: 7758.77, 0.00255086/step, 4.98126 hours remaining, 207.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970000 676.8044 1863.9638 1819.4351 112.7376 -212692.0531 17892.9714 0.0000 0.0000 34370.2561 -155955.8847 297.5459 -190326.1408 -155856.5763 298.9535 -176.4454 -140.8156 561029.7589 3.7998 3.8125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2970000 WRITING COORDINATES TO RESTART FILE AT STEP 2970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2971000 -373.911 183.077 215.112 183.077 -238.392 83.4423 215.112 83.4425 -5.21559 GPRESSURE: 2971000 -349.813 54.1058 164.098 205.869 -186.75 61.2393 138.019 109.873 22.468 PRESSAVG: 2971000 9.14195 -34.2367 14.1819 -34.2367 -1.38852 20.4342 14.182 20.4342 -5.89165 GPRESSAVG: 2971000 8.80768 -34.8013 14.5396 -33.895 -1.2685 20.4689 13.8595 20.7528 -5.81689 TIMING: 2971000 CPU: 7762.24, 0.0034751/step Wall: 7762.24, 0.0034751/step, 6.78513 hours remaining, 207.933594 MB of memory in use. ENERGY: 2971000 639.6092 1900.4679 1839.4508 117.2417 -212884.6681 17856.9475 0.0000 0.0000 34596.5380 -155934.4131 299.5049 -190530.9511 -155833.6604 298.8028 -205.8396 -171.3652 562768.5246 0.6206 0.5741 PRESSURE: 2972000 92.2535 -25.1006 -41.2745 -25.1006 88.2974 -101.538 -41.2735 -101.538 -59.0517 GPRESSURE: 2972000 133.107 -36.0816 -151.186 -43.1067 102.329 -137.026 -48.7013 -104.215 -5.42545 PRESSAVG: 2972000 2.51819 -9.48546 24.8689 -9.48547 -10.4024 -3.3405 24.8689 -3.3405 10.3804 GPRESSAVG: 2972000 2.70633 -9.17768 24.6149 -9.41989 -10.4581 -3.55364 25.2065 -3.56134 10.4094 TIMING: 2972000 CPU: 7764.8, 0.00255896/step Wall: 7764.8, 0.00255896/step, 4.99565 hours remaining, 207.933594 MB of memory in use. ENERGY: 2972000 623.7646 1868.0080 1842.5107 107.1611 -212904.2850 18141.7466 0.0000 0.0000 34533.6087 -155787.4853 298.9601 -190321.0940 -155692.7306 298.8752 40.4997 76.6700 561015.9489 0.8321 0.8859 LDB: ============= START OF LOAD BALANCING ============== 7768.82 LDB: ============== END OF LOAD BALANCING =============== 7768.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7768.82 LDB: ============= START OF LOAD BALANCING ============== 7769.08 LDB: Largest compute 5786 load 0.026021 is 21.7% of average load 0.119731 LDB: Average compute 0.001361 is 1.1% of average load 0.119731 LDB: TIME 7769.08 LOAD: AVG 0.119731 MAX 0.165601 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.289 MB LDB: TIME 7769.08 LOAD: AVG 0.119731 MAX 0.165601 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.293 MB LDB: TIME 7769.08 LOAD: AVG 0.119731 MAX 0.165601 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7769.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7769.09 PRESSURE: 2973000 46.5399 -45.2755 -93.022 -45.2772 -135.195 57.654 -93.0225 57.6534 227.026 GPRESSURE: 2973000 114.427 -136.793 14.3162 13.6694 -116.041 55.6095 -150.247 65.6422 249.855 PRESSAVG: 2973000 -25.9833 28.2983 -6.72737 28.2983 19.9189 30.7688 -6.72733 30.7689 20.8887 GPRESSAVG: 2973000 -25.8539 28.1939 -6.86058 28.1646 19.9667 31.0809 -6.80581 30.6634 20.6148 TIMING: 2973000 CPU: 7767.37, 0.00256743/step Wall: 7767.37, 0.00256743/step, 5.01149 hours remaining, 206.320312 MB of memory in use. ENERGY: 2973000 662.0746 1825.3136 1858.3045 106.2581 -212983.9139 18292.6946 0.0000 0.0000 34750.3745 -155488.8940 300.8367 -190239.2685 -155394.2161 299.1803 46.1236 82.7470 562321.8689 4.9414 4.9092 PRESSURE: 2974000 21.3914 -144.344 -51.9222 -144.344 -37.9151 -56.947 -51.9218 -56.9463 63.274 GPRESSURE: 2974000 45.17 -139.878 -11.6792 -178.413 36.9535 -124.924 -62.1714 -61.1027 55.5325 PRESSAVG: 2974000 -4.92115 -11.6963 2.8318 -11.6963 6.64664 3.19438 2.83183 3.19437 -9.21231 GPRESSAVG: 2974000 -5.1241 -11.4464 2.69601 -12.0265 6.81037 3.11293 2.77621 3.23985 -9.06639 TIMING: 2974000 CPU: 7769.93, 0.00255771/step Wall: 7769.93, 0.00255771/step, 4.9918 hours remaining, 206.390625 MB of memory in use. ENERGY: 2974000 635.1787 1839.0238 1845.1973 102.0212 -212694.0162 18097.9616 0.0000 0.0000 34569.5238 -155605.1097 299.2710 -190174.6335 -155508.8700 299.3777 15.5834 45.8853 562140.5542 -2.4956 -2.4600 PRESSURE: 2975000 23.6459 -107.791 34.0266 -107.792 -15.666 -75.5246 34.0266 -75.5267 44.1185 GPRESSURE: 2975000 101.633 -103.737 -67.2731 -74.2882 11.0915 -17.0559 19.5404 -132.656 33.995 PRESSAVG: 2975000 16.2312 13.2343 -22.0275 13.2342 42.9748 12.1836 -22.0274 12.1836 -49.2177 GPRESSAVG: 2975000 16.2178 13.4589 -22.0958 13.2134 42.9908 12.0235 -22.0783 12.308 -49.2286 TIMING: 2975000 CPU: 7772.48, 0.00255594/step Wall: 7772.48, 0.00255594/step, 4.98764 hours remaining, 206.390625 MB of memory in use. ENERGY: 2975000 625.8345 1950.7034 1846.5762 119.9980 -212728.2455 18117.9719 0.0000 0.0000 34487.4394 -155579.7220 298.5604 -190067.1614 -155486.2860 299.4940 17.3661 48.9065 561326.4623 3.3295 3.3267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2975000 WRITING COORDINATES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2976000 270.2 -112.979 138.369 -112.98 -325.641 9.37742 138.368 9.37669 51.4901 GPRESSURE: 2976000 318.287 -54.707 66.0447 -97.0526 -271.948 -3.35486 216.099 91.451 57.5559 PRESSAVG: 2976000 9.05011 -20.1084 24.152 -20.1084 16.3805 3.4112 24.152 3.41119 -25.3027 GPRESSAVG: 2976000 9.06984 -19.8332 24.1868 -19.7067 16.0914 3.43538 24.7356 3.31612 -25.1148 TIMING: 2976000 CPU: 7775.06, 0.00257497/step Wall: 7775.06, 0.00257497/step, 5.02405 hours remaining, 206.390625 MB of memory in use. ENERGY: 2976000 652.4332 1838.2798 1855.2819 102.4277 -213105.3778 18143.4365 0.0000 0.0000 35140.0770 -155373.4416 304.2103 -190513.5186 -155279.9700 300.2757 -1.3167 34.6316 561548.2488 0.0426 0.0155 LDB: ============= START OF LOAD BALANCING ============== 7779.08 LDB: ============== END OF LOAD BALANCING =============== 7779.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7779.08 LDB: ============= START OF LOAD BALANCING ============== 7779.33 LDB: Largest compute 5786 load 0.024123 is 20.2% of average load 0.119602 LDB: Average compute 0.001363 is 1.1% of average load 0.119602 LDB: TIME 7779.34 LOAD: AVG 0.119602 MAX 0.165132 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.457 MB LDB: TIME 7779.34 LOAD: AVG 0.119602 MAX 0.165132 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.457 MB LDB: TIME 7779.34 LOAD: AVG 0.119602 MAX 0.165132 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7779.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7779.34 PRESSURE: 2977000 95.4762 -18.2339 54.4708 -18.234 -20.1522 -18.6459 54.4702 -18.6464 138.677 GPRESSURE: 2977000 197.073 -15.9962 77.9334 -21.1843 -30.7894 -22.1995 106.1 12.4981 156.307 PRESSAVG: 2977000 11.6812 28.7178 35.4734 28.7178 0.12209 -7.20392 35.4734 -7.20397 -1.57372 GPRESSAVG: 2977000 11.6683 28.2653 35.84 28.9084 0.275272 -7.28428 34.5767 -7.08658 -1.58626 TIMING: 2977000 CPU: 7777.62, 0.00256569/step Wall: 7777.62, 0.00256569/step, 5.00524 hours remaining, 205.101562 MB of memory in use. ENERGY: 2977000 638.8352 1870.2672 1827.1127 100.8300 -213606.3121 18403.9957 0.0000 0.0000 34581.8836 -156183.3877 299.3780 -190765.2713 -156097.5388 299.7542 71.3337 107.5304 560901.9525 3.4098 3.4524 PRESSURE: 2978000 -165.898 -13.1565 -40.3124 -13.1576 -56.3606 144.081 -40.3125 144.081 177.344 GPRESSURE: 2978000 -132.582 0.565931 -72.1374 3.56492 -42.2494 140.004 -3.43364 148.564 218.17 PRESSAVG: 2978000 23.4965 -3.83899 21.1171 -3.83899 8.85254 11.4447 21.1171 11.4447 -12.1154 GPRESSAVG: 2978000 23.5543 -3.87025 21.4197 -3.64998 8.83521 11.3221 21.1631 11.7524 -12.1898 TIMING: 2978000 CPU: 7780.18, 0.00255075/step Wall: 7780.18, 0.00255075/step, 4.97539 hours remaining, 205.101562 MB of memory in use. ENERGY: 2978000 625.6163 1934.8003 1844.1193 106.0325 -213317.1795 18270.5485 0.0000 0.0000 34563.5157 -155972.5468 299.2190 -190536.0626 -155880.6752 298.9581 -14.9715 14.4461 562505.1393 6.7446 6.7332 PRESSURE: 2979000 -13.7436 -25.3191 89.0641 -25.3196 173.2 234.739 89.0639 234.738 39.7571 GPRESSURE: 2979000 -30.585 28.2331 111.565 -41.4608 208.667 229.292 130.604 283.737 121.028 PRESSAVG: 2979000 -2.61118 -10.2154 1.2438 -10.2154 17.2815 1.98647 1.24384 1.98648 -9.75785 GPRESSAVG: 2979000 -2.83387 -10.0225 1.03759 -10.311 17.5349 1.84329 1.4861 1.90173 -9.83088 TIMING: 2979000 CPU: 7782.73, 0.00255949/step Wall: 7782.73, 0.00255949/step, 4.99172 hours remaining, 205.101562 MB of memory in use. ENERGY: 2979000 657.1294 1901.5329 1831.8972 101.4571 -212701.4589 18063.1555 0.0000 0.0000 34457.2803 -155689.0065 298.2993 -190146.2868 -155589.9219 299.2074 66.4046 99.7036 562017.2031 1.6375 1.6234 PRESSURE: 2980000 -250.557 47.7226 -6.47823 47.7231 -151.993 62.8148 -6.47799 62.8163 11.9939 GPRESSURE: 2980000 -202.222 4.20117 35.2701 132.872 -126.478 -2.07779 -7.49573 80.4201 42.1738 PRESSAVG: 2980000 -29.2574 -3.76829 -2.24078 -3.7683 22.9906 12.5879 -2.2408 12.5879 12.9985 GPRESSAVG: 2980000 -29.4223 -3.9709 -2.37944 -3.5104 23.0061 12.6145 -2.63797 12.7015 13.2351 TIMING: 2980000 CPU: 7785.3, 0.00256068/step Wall: 7785.3, 0.00256068/step, 4.99333 hours remaining, 205.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980000 662.5372 1942.7287 1835.9053 95.5235 -212962.4739 18112.0502 0.0000 0.0000 34727.4069 -155586.3219 300.6378 -190313.7288 -155488.7708 299.9547 -130.1854 -95.5090 562303.9914 2.2439 2.2730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2980000 WRITING COORDINATES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7789.52 LDB: ============== END OF LOAD BALANCING =============== 7789.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7789.52 LDB: ============= START OF LOAD BALANCING ============== 7789.77 LDB: Largest compute 5786 load 0.023041 is 19.3% of average load 0.119624 LDB: Average compute 0.001366 is 1.1% of average load 0.119624 LDB: TIME 7789.78 LOAD: AVG 0.119624 MAX 0.165456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 7789.78 LOAD: AVG 0.119624 MAX 0.165456 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.668 MB LDB: TIME 7789.78 LOAD: AVG 0.119624 MAX 0.165456 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.668 MB LDB: ============== END OF LOAD BALANCING =============== 7789.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7789.78 PRESSURE: 2981000 -109.312 -7.48331 -28.4802 -7.48313 -35.765 -95.7066 -28.4805 -95.7072 249.102 GPRESSURE: 2981000 -28.5917 -29.3136 -49.839 -51.4555 -29.2897 -47.7093 61.63 -145.739 261.044 PRESSAVG: 2981000 6.81448 38.7776 -22.3898 38.7776 5.97895 21.2364 -22.3898 21.2364 -17.5581 GPRESSAVG: 2981000 7.22985 38.5394 -22.7251 38.8761 5.71517 21.6641 -21.8684 21.4123 -17.7923 TIMING: 2981000 CPU: 7788.07, 0.0027786/step Wall: 7788.07, 0.0027786/step, 5.41749 hours remaining, 205.871094 MB of memory in use. ENERGY: 2981000 664.0333 1846.4242 1835.3011 112.6463 -212580.2648 18149.7105 0.0000 0.0000 34650.5689 -155321.5805 299.9726 -189972.1493 -155223.3775 299.5905 34.6748 67.7210 562893.6242 -1.5882 -1.6158 PRESSURE: 2982000 37.2505 -28.5846 105.157 -28.5843 248.091 -59.8959 105.155 -59.8964 140.207 GPRESSURE: 2982000 123.295 -6.57096 28.8215 -27.3141 235.816 -84.7314 123.389 -50.3639 167.525 PRESSAVG: 2982000 -10.5462 -2.34373 0.643831 -2.34372 -0.124615 28.603 0.643814 28.603 15.8629 GPRESSAVG: 2982000 -10.6207 -1.43543 0.899609 -2.70076 -0.00775826 28.4005 0.279347 28.4537 15.8488 TIMING: 2982000 CPU: 7790.64, 0.00256232/step Wall: 7790.64, 0.00256232/step, 4.99511 hours remaining, 205.871094 MB of memory in use. ENERGY: 2982000 593.3415 1852.7582 1861.2157 110.4615 -213019.1984 18477.7030 0.0000 0.0000 34752.5918 -155371.1267 300.8559 -190123.7185 -155278.9905 299.9415 141.8496 175.5452 563500.9986 1.7307 1.7401 PRESSURE: 2983000 35.7789 -183.467 16.741 -183.466 -86.036 101.839 16.741 101.838 -7.09393 GPRESSURE: 2983000 74.3203 -199.86 -47.9005 -202.006 -94.307 82.3203 40.8724 54.0574 67.6256 PRESSAVG: 2983000 8.18362 6.37479 -3.64334 6.37481 -16.2984 3.14041 -3.64334 3.14041 20.9815 GPRESSAVG: 2983000 8.08039 5.92757 -3.59692 6.56913 -16.5265 3.61427 -3.51897 3.10084 21.0947 TIMING: 2983000 CPU: 7793.2, 0.00255879/step Wall: 7793.2, 0.00255879/step, 4.98751 hours remaining, 205.871094 MB of memory in use. ENERGY: 2983000 665.6864 1899.6538 1840.6801 105.2394 -212741.0486 18113.7824 0.0000 0.0000 34496.6236 -155619.3830 298.6399 -190116.0066 -155529.3408 300.0850 -19.1170 15.8796 561330.5204 4.2889 4.2162 PRESSURE: 2984000 42.9577 -14.6395 14.9748 -14.6391 -18.0111 15.2282 14.9726 15.2277 -71.4727 GPRESSURE: 2984000 107.889 -39.3291 -30.7631 4.89918 26.9923 -3.64501 23.6664 -66.323 -73.4791 PRESSAVG: 2984000 -2.36851 6.28612 -11.7232 6.28612 -23.5599 0.00887359 -11.7232 0.00887713 33.5014 GPRESSAVG: 2984000 -2.74055 6.09997 -11.7031 6.71035 -23.2549 -0.569971 -11.4762 0.0796432 33.5444 TIMING: 2984000 CPU: 7795.75, 0.0025579/step Wall: 7795.75, 0.0025579/step, 4.98506 hours remaining, 205.871094 MB of memory in use. ENERGY: 2984000 624.2244 1887.6067 1827.4093 95.0952 -212855.0549 18111.8153 0.0000 0.0000 34567.2253 -155741.6786 299.2511 -190308.9039 -155649.1569 299.3618 -15.5087 20.4675 562173.5885 2.5243 2.5163 LDB: ============= START OF LOAD BALANCING ============== 7799.77 LDB: ============== END OF LOAD BALANCING =============== 7799.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7799.77 LDB: ============= START OF LOAD BALANCING ============== 7800.03 LDB: Largest compute 5786 load 0.023033 is 19.2% of average load 0.119747 LDB: Average compute 0.001363 is 1.1% of average load 0.119747 LDB: TIME 7800.03 LOAD: AVG 0.119747 MAX 0.166683 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.535 MB LDB: TIME 7800.03 LOAD: AVG 0.119747 MAX 0.166683 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.738 MB LDB: TIME 7800.03 LOAD: AVG 0.119747 MAX 0.166683 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7800.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7800.04 PRESSURE: 2985000 97.5466 108.5 60.9091 108.499 -1.36272 85.8556 60.9102 85.8554 -139.732 GPRESSURE: 2985000 109.597 129.084 61.9677 93.7839 34.991 63.8805 80.0901 84.091 -83.7865 PRESSAVG: 2985000 8.35395 -13.4693 0.582357 -13.4693 28.0048 0.630141 0.58235 0.630207 -28.9998 GPRESSAVG: 2985000 8.70968 -13.4117 0.698264 -13.9515 27.5471 0.782304 0.533757 0.750561 -28.8767 TIMING: 2985000 CPU: 7798.33, 0.00257214/step Wall: 7798.33, 0.00257214/step, 5.0121 hours remaining, 206.238281 MB of memory in use. ENERGY: 2985000 656.4938 1883.6364 1820.8165 108.7823 -212890.8647 18050.0888 0.0000 0.0000 34699.1476 -155671.8991 300.3932 -190371.0467 -155575.2467 299.8166 -14.5160 20.2671 561024.4783 2.4530 2.4600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2985000 WRITING COORDINATES TO RESTART FILE AT STEP 2985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2986000 -186.132 -62.0869 56.411 -62.0864 -178.22 128.864 56.4125 128.861 24.8405 GPRESSURE: 2986000 -110.771 -51.6641 54.0119 -14.3856 -217.012 63.0963 20.1013 153.374 94.3903 PRESSAVG: 2986000 -6.82458 -24.5479 -4.40265 -24.5479 37.585 18.3276 -4.40264 18.3276 -30.0655 GPRESSAVG: 2986000 -6.88577 -25.0007 -4.60288 -23.9377 37.6504 18.1463 -4.7875 17.8098 -30.1767 TIMING: 2986000 CPU: 7801.52, 0.00319262/step Wall: 7801.52, 0.00319262/step, 6.2203 hours remaining, 206.308594 MB of memory in use. ENERGY: 2986000 658.1338 1878.8019 1833.3420 108.5962 -212793.5419 17957.2103 0.0000 0.0000 34264.0364 -156093.4213 296.6264 -190357.4577 -155998.0718 298.8097 -113.1705 -77.7975 563076.4833 0.2317 0.1960 PRESSURE: 2987000 -148.273 -123.758 61.8068 -123.76 125.721 -21.6482 61.807 -21.648 -153.296 GPRESSURE: 2987000 -94.1274 -84.8481 -37.3139 -122.917 111.329 6.89548 38.2094 -46.4931 -100.612 PRESSAVG: 2987000 -15.2229 -21.9624 8.99811 -21.9624 21.6631 10.4168 8.99814 10.4168 0.591824 GPRESSAVG: 2987000 -15.1009 -21.3597 9.33596 -22.2688 21.8507 10.8004 9.05635 10.3542 0.47602 TIMING: 2987000 CPU: 7804.07, 0.00255518/step Wall: 7804.07, 0.00255518/step, 4.97764 hours remaining, 206.308594 MB of memory in use. ENERGY: 2987000 620.8679 1907.4756 1843.3906 108.4661 -212974.8284 18106.1865 0.0000 0.0000 34555.5820 -155832.8597 299.1503 -190388.4417 -155736.9175 299.1050 -58.6161 -27.8036 563133.9440 2.3440 2.4086 PRESSURE: 2988000 21.9079 107.171 214.266 107.171 -33.8934 155.824 214.267 155.825 -124.062 GPRESSURE: 2988000 13.7984 209.26 192.615 56.0787 -11.3663 157.149 189.808 106.059 -45.0892 PRESSAVG: 2988000 -22.1025 -12.0511 -13.3314 -12.0511 16.0216 17.6919 -13.3314 17.6919 7.68597 GPRESSAVG: 2988000 -22.2088 -12.6074 -13.5217 -12.0078 15.8646 17.6131 -13.4365 17.7295 7.85487 TIMING: 2988000 CPU: 7806.63, 0.00256067/step Wall: 7806.63, 0.00256067/step, 4.98761 hours remaining, 206.308594 MB of memory in use. ENERGY: 2988000 664.6537 1845.1798 1834.8275 110.2667 -213176.4927 18248.2595 0.0000 0.0000 34541.5734 -155931.7322 299.0291 -190473.3055 -155837.3950 298.7797 -45.3490 -14.2190 562066.8419 0.5350 0.5035 LDB: ============= START OF LOAD BALANCING ============== 7810.65 LDB: ============== END OF LOAD BALANCING =============== 7810.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7810.65 LDB: ============= START OF LOAD BALANCING ============== 7810.91 LDB: Largest compute 5786 load 0.023122 is 19.3% of average load 0.119668 LDB: Average compute 0.001360 is 1.1% of average load 0.119668 LDB: TIME 7810.92 LOAD: AVG 0.119668 MAX 0.163165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.441 MB LDB: TIME 7810.92 LOAD: AVG 0.119668 MAX 0.163165 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: TIME 7810.92 LOAD: AVG 0.119668 MAX 0.163165 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7810.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7810.92 PRESSURE: 2989000 1.97864 -92.7879 177.69 -92.7886 25.9564 186.256 177.689 186.257 92.6808 GPRESSURE: 2989000 70.4992 -15.95 173.06 -145.683 21.7778 184.316 204.032 106.395 125.237 PRESSAVG: 2989000 5.83177 7.50415 7.19384 7.50416 25.3515 3.54209 7.19381 3.54203 2.53577 GPRESSAVG: 2989000 5.74847 7.78561 6.92735 7.89694 25.2558 3.66596 7.67632 3.45368 2.4552 TIMING: 2989000 CPU: 7809.21, 0.00257827/step Wall: 7809.21, 0.00257827/step, 5.02117 hours remaining, 205.871094 MB of memory in use. ENERGY: 2989000 628.3866 1860.0967 1840.5525 103.9289 -213165.2006 18348.0827 0.0000 0.0000 34752.4783 -155631.6751 300.8549 -190384.1534 -155540.1645 299.0265 40.2053 72.5047 561123.7605 11.2397 11.1532 PRESSURE: 2990000 176.247 24.0893 48.9155 24.0888 289.326 102.497 48.9173 102.497 182.611 GPRESSURE: 2990000 254.575 26.0381 75.2855 56.1889 325.557 56.1007 -3.78309 77.1346 161.499 PRESSAVG: 2990000 0.567549 13.751 8.4778 13.7509 13.469 -4.68896 8.47782 -4.68897 7.79307 GPRESSAVG: 2990000 0.435259 14.0415 8.36705 13.7924 13.4976 -4.79987 8.23281 -4.63684 7.86795 TIMING: 2990000 CPU: 7811.78, 0.0025648/step Wall: 7811.78, 0.0025648/step, 4.99424 hours remaining, 205.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990000 613.0633 1878.2203 1834.5268 103.0930 -212970.1176 18497.2442 0.0000 0.0000 34684.6041 -155359.3659 300.2673 -190043.9700 -155265.8838 299.8684 216.0614 247.2101 564184.2657 7.2765 7.2669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2990000 WRITING COORDINATES TO RESTART FILE AT STEP 2990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2991000 -84.5555 -153.547 -7.46661 -153.546 211.196 -128.512 -7.46747 -128.511 118.195 GPRESSURE: 2991000 -9.87972 -95.6123 -124.273 -215.254 271.098 -68.6192 18.6149 -147.688 93.1456 PRESSAVG: 2991000 -4.01278 -4.59111 -5.52171 -4.59108 20.8344 2.75315 -5.52172 2.7532 -16.3285 GPRESSAVG: 2991000 -3.81521 -4.95606 -5.6533 -4.92388 21.0886 2.41985 -5.38154 2.97316 -16.6631 TIMING: 2991000 CPU: 7814.35, 0.00257469/step Wall: 7814.35, 0.00257469/step, 5.01279 hours remaining, 206.144531 MB of memory in use. ENERGY: 2991000 606.5438 1871.6979 1853.6805 102.4047 -212737.3095 18279.4035 0.0000 0.0000 34623.0456 -155400.5336 299.7344 -190023.5792 -155308.7467 300.0873 81.6121 118.1213 563788.2577 0.1644 0.2034 PRESSURE: 2992000 301.387 32.704 -89.0118 32.7041 -21.4152 44.5444 -89.0115 44.5442 125.717 GPRESSURE: 2992000 350.89 60.3427 -63.0965 63.5332 6.51346 15.2365 -62.1217 -23.8694 125.66 PRESSAVG: 2992000 15.226 1.43388 -0.633193 1.4339 5.28117 -4.59219 -0.633207 -4.59214 11.4929 GPRESSAVG: 2992000 15.0511 1.97364 -0.423508 1.20489 5.29786 -4.40403 -0.723135 -4.88436 11.6041 TIMING: 2992000 CPU: 7816.91, 0.00255861/step Wall: 7816.91, 0.00255861/step, 4.98076 hours remaining, 206.144531 MB of memory in use. ENERGY: 2992000 629.3424 1882.6446 1828.2902 100.7914 -212888.3756 18250.4514 0.0000 0.0000 34578.4980 -155618.3575 299.3487 -190196.8554 -155524.8253 300.2048 135.2295 161.0209 561369.7109 10.6667 10.6510 LDB: ============= START OF LOAD BALANCING ============== 7820.93 LDB: ============== END OF LOAD BALANCING =============== 7820.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7820.93 LDB: ============= START OF LOAD BALANCING ============== 7821.19 LDB: Largest compute 5786 load 0.023169 is 19.4% of average load 0.119638 LDB: Average compute 0.001361 is 1.1% of average load 0.119638 LDB: TIME 7821.19 LOAD: AVG 0.119638 MAX 0.16247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.074 MB LDB: TIME 7821.19 LOAD: AVG 0.119638 MAX 0.16247 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.078 MB LDB: TIME 7821.19 LOAD: AVG 0.119638 MAX 0.16247 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7821.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7821.2 PRESSURE: 2993000 -296.588 265.658 194.382 265.658 -92.3021 177.502 194.382 177.502 -170.139 GPRESSURE: 2993000 -268.176 178.739 175.646 191.057 -115.641 103.023 229.487 176.006 -63.006 PRESSAVG: 2993000 2.19405 -2.12599 2.01261 -2.12601 -6.52404 19.1638 2.01257 19.1638 22.8724 GPRESSAVG: 2993000 2.28101 -2.43309 2.26344 -2.02193 -6.67143 18.7868 1.63853 19.5212 22.7589 TIMING: 2993000 CPU: 7819.48, 0.00257281/step Wall: 7819.48, 0.00257281/step, 5.00768 hours remaining, 206.894531 MB of memory in use. ENERGY: 2993000 665.8034 1905.8461 1815.8549 106.7862 -212317.9354 17677.4730 0.0000 0.0000 34747.2822 -155398.8896 300.8099 -190146.1718 -155304.6122 299.8159 -186.3430 -148.9409 561502.3513 6.1808 6.1228 PRESSURE: 2994000 50.385 0.80591 23.0034 0.806162 194.161 -114.916 23.0039 -114.916 374.151 GPRESSURE: 2994000 114.391 -45.3631 19.0014 53.4691 172.565 -195.502 -2.99526 -1.08564 433.544 PRESSAVG: 2994000 -32.0383 12.757 2.89413 12.7569 14.1371 20.1447 2.89412 20.1446 19.8251 GPRESSAVG: 2994000 -32.2349 12.647 2.28139 13.0019 14.3246 20.1263 3.45175 20.3606 19.8602 TIMING: 2994000 CPU: 7822.04, 0.00255944/step Wall: 7822.04, 0.00255944/step, 4.98096 hours remaining, 207.097656 MB of memory in use. ENERGY: 2994000 678.2623 1936.9180 1854.6213 114.3804 -213443.2552 18581.7135 0.0000 0.0000 34739.1324 -155538.2273 300.7393 -190277.3597 -155443.7796 300.3644 206.2323 240.1663 560894.3739 0.6413 0.6500 PRESSURE: 2995000 86.8883 -124.096 40.2221 -124.095 120.609 254.357 40.2241 254.357 -286.988 GPRESSURE: 2995000 130.274 -92.9778 103.124 -108.871 139.705 259.071 79.8152 246.068 -254.263 PRESSAVG: 2995000 3.46886 28.8594 21.4428 28.8595 25.4727 18.755 21.4428 18.755 -1.62854 GPRESSAVG: 2995000 3.94499 28.934 21.8782 28.9169 25.0012 18.6638 21.3004 18.7217 -1.42655 TIMING: 2995000 CPU: 7824.61, 0.0025654/step Wall: 7824.61, 0.0025654/step, 4.99185 hours remaining, 207.097656 MB of memory in use. ENERGY: 2995000 632.1438 1918.7739 1843.9634 114.6693 -212916.0353 18088.7515 0.0000 0.0000 34607.0895 -155710.6438 299.5962 -190317.7333 -155616.4933 299.7106 -26.4969 5.2385 562090.8620 9.1043 9.1732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2995000 WRITING COORDINATES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2996000 101.734 -166.136 -48.7765 -166.136 -141.739 99.6895 -48.777 99.6896 -55.3301 GPRESSURE: 2996000 58.1714 -201.511 -21.3774 -30.7246 -18.4068 119.732 -63.8517 139.563 -12.4613 PRESSAVG: 2996000 1.81439 -22.5144 -4.58762 -22.5144 -3.33477 2.34828 -4.58764 2.34823 -11.2158 GPRESSAVG: 2996000 1.73015 -22.6892 -4.63619 -22.282 -3.23852 2.68152 -4.60119 2.69565 -11.2498 TIMING: 2996000 CPU: 7827.68, 0.00307585/step Wall: 7827.68, 0.00307585/step, 5.98424 hours remaining, 207.097656 MB of memory in use. ENERGY: 2996000 657.8567 1830.1843 1856.2173 119.7921 -213051.2114 18305.2926 0.0000 0.0000 34618.2472 -155663.6212 299.6928 -190281.8684 -155565.8230 299.0420 -31.7783 9.1011 562602.1329 -4.2454 -4.2527 LDB: ============= START OF LOAD BALANCING ============== 7831.7 LDB: ============== END OF LOAD BALANCING =============== 7831.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7831.7 LDB: ============= START OF LOAD BALANCING ============== 7831.96 LDB: Largest compute 5786 load 0.022996 is 19.2% of average load 0.119595 LDB: Average compute 0.001354 is 1.1% of average load 0.119595 LDB: TIME 7831.96 LOAD: AVG 0.119595 MAX 0.162326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.031 MB LDB: TIME 7831.96 LOAD: AVG 0.119595 MAX 0.162326 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.078 MB LDB: TIME 7831.96 LOAD: AVG 0.119595 MAX 0.162326 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7831.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7831.97 PRESSURE: 2997000 23.0644 42.9278 -63.0345 42.929 217.991 -54.5873 -63.0358 -54.5883 108.389 GPRESSURE: 2997000 13.2687 92.1753 -29.806 9.53138 266.784 -60.7387 -110.177 -28.7878 162.968 PRESSAVG: 2997000 16.7824 45.3459 8.05288 45.3459 -20.2058 -3.22431 8.05286 -3.22425 12.4044 GPRESSAVG: 2997000 16.8614 45.3041 8.04486 45.1877 -20.1978 -3.13564 7.42328 -3.31444 12.4318 TIMING: 2997000 CPU: 7830.26, 0.00257577/step Wall: 7830.26, 0.00257577/step, 5.01058 hours remaining, 206.503906 MB of memory in use. ENERGY: 2997000 655.4968 1850.0334 1846.8197 98.5295 -213278.6668 18331.3251 0.0000 0.0000 34659.4966 -155836.9656 300.0499 -190496.4622 -155739.6282 298.9447 116.4815 147.6736 561113.8009 2.9937 3.0318 PRESSURE: 2998000 -249.973 -12.0875 56.6789 -12.0863 25.6075 60.3272 56.6786 60.3271 -74.9353 GPRESSURE: 2998000 -218.311 -61.5872 -19.1728 -2.31 19.6318 -12.1776 52.7347 -0.815946 -11.7452 PRESSAVG: 2998000 -6.24155 16.5681 -7.93988 16.5681 12.2179 -25.8022 -7.9399 -25.8021 12.937 GPRESSAVG: 2998000 -6.40792 16.6797 -8.29808 16.6162 12.2519 -25.7199 -7.7203 -25.8379 13.0406 TIMING: 2998000 CPU: 7832.83, 0.00256922/step Wall: 7832.83, 0.00256922/step, 4.99714 hours remaining, 206.718750 MB of memory in use. ENERGY: 2998000 661.9399 1935.9579 1834.2516 95.7074 -212619.4932 18137.6330 0.0000 0.0000 34371.4854 -155582.5181 297.5566 -189954.0035 -155486.5347 299.5936 -99.7668 -70.1416 563080.6920 6.3044 6.2948 PRESSURE: 2999000 -12.4723 117.007 -14.1292 117.007 58.5224 -77.9859 -14.1299 -77.9846 42.2544 GPRESSURE: 2999000 -58.377 80.6551 -18.649 34.4755 171.574 25.8737 -27.2722 -112.093 77.4237 PRESSAVG: 2999000 -6.35524 -22.1623 3.16191 -22.1622 -2.44087 -38.7712 3.16189 -38.7712 8.4691 GPRESSAVG: 2999000 -6.46052 -21.5042 2.99514 -22.3507 -2.09774 -38.5567 3.3323 -39.0195 8.37093 TIMING: 2999000 CPU: 7835.39, 0.00256281/step Wall: 7835.39, 0.00256281/step, 4.98395 hours remaining, 206.718750 MB of memory in use. ENERGY: 2999000 677.8807 1893.4351 1856.8065 100.7372 -213296.1553 18329.0013 0.0000 0.0000 34548.4135 -155889.8810 299.0883 -190438.2946 -155805.5322 299.2005 29.4348 63.5403 562193.4934 -0.1090 -0.0624 PRESSURE: 3000000 38.8286 -111.2 72.2461 -111.2 -43.648 -145.664 72.2471 -145.665 119.15 GPRESSURE: 3000000 65.0655 -133.806 123.605 -47.6029 -6.60778 -158.847 63.8341 -89.2727 145.538 PRESSAVG: 3000000 1.71754 -20.0612 16.1374 -20.0612 4.34305 27.0145 16.1374 27.0145 -13.6955 GPRESSAVG: 3000000 1.9377 -20.35 16.4276 -19.8459 3.93984 26.9847 16.1133 27.212 -13.442 TIMING: 3000000 CPU: 7837.96, 0.00256754/step Wall: 7837.96, 0.00256754/step, 4.99243 hours remaining, 206.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000000 612.4925 1909.0301 1836.4681 102.5078 -213181.2203 18311.6037 0.0000 0.0000 34509.4650 -155899.6531 298.7511 -190409.1181 -155809.8262 298.5693 38.1103 67.9986 561883.6553 -2.5450 -2.5215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3000000 WRITING COORDINATES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7842.03 LDB: ============== END OF LOAD BALANCING =============== 7842.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7842.03 LDB: ============= START OF LOAD BALANCING ============== 7842.29 LDB: Largest compute 5786 load 0.023516 is 19.7% of average load 0.119635 LDB: Average compute 0.001361 is 1.1% of average load 0.119635 LDB: TIME 7842.29 LOAD: AVG 0.119635 MAX 0.164288 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.801 MB LDB: TIME 7842.29 LOAD: AVG 0.119635 MAX 0.164288 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.008 MB LDB: TIME 7842.29 LOAD: AVG 0.119635 MAX 0.164288 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7842.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7842.3 PRESSURE: 3001000 1.92566 -35.9427 81.336 -35.9434 122.905 -188.493 81.3355 -188.493 -281.769 GPRESSURE: 3001000 9.12462 -70.6935 150.478 -25.0219 165.776 -211.061 71.0311 -188.79 -221.549 PRESSAVG: 3001000 -11.9478 -4.01781 4.02312 -4.01785 17.7887 -4.39311 4.02311 -4.39309 5.81704 GPRESSAVG: 3001000 -11.6722 -3.73186 4.04735 -3.98252 17.5905 -4.526 3.87164 -4.22768 5.63137 TIMING: 3001000 CPU: 7840.59, 0.00263332/step Wall: 7840.59, 0.00263332/step, 5.11961 hours remaining, 205.800781 MB of memory in use. ENERGY: 3001000 637.4952 1954.0991 1824.1076 98.0569 -213193.4033 18153.7050 0.0000 0.0000 34575.5863 -155950.3533 299.3235 -190525.9395 -155853.0568 299.0545 -52.3125 -15.5492 561786.0969 3.8860 3.8499 PRESSURE: 3002000 97.9538 86.9462 116.895 86.9464 212.417 -44.7803 116.894 -44.7806 114.748 GPRESSURE: 3002000 127.22 53.4123 22.9411 24.1097 235.252 58.9679 154.568 -118.173 174.081 PRESSAVG: 3002000 -28.9376 -22.9694 7.64878 -22.9694 33.0547 8.68512 7.64876 8.6851 -14.4045 GPRESSAVG: 3002000 -28.9391 -23.3761 7.53257 -22.757 33.4626 9.13525 7.61128 8.33071 -14.5812 TIMING: 3002000 CPU: 7843.16, 0.00256871/step Wall: 7843.16, 0.00256871/step, 4.99328 hours remaining, 206.062500 MB of memory in use. ENERGY: 3002000 617.4226 1860.5769 1828.7305 109.0495 -213587.1537 18535.4067 0.0000 0.0000 34605.2241 -156030.7434 299.5801 -190635.9675 -155937.8178 298.1351 141.7062 178.8510 562580.9648 -3.4291 -3.3526 PRESSURE: 3003000 -75.0815 -6.20255 78.1327 -6.20139 27.0044 -156.546 78.1326 -156.545 -108.524 GPRESSURE: 3003000 -92.212 28.457 125.681 -33.9958 76.7632 -149.8 78.5984 -249.758 -38.5806 PRESSAVG: 3003000 -7.13321 -18.0774 2.63132 -18.0774 48.2202 -25.8213 2.63134 -25.8213 -26.2782 GPRESSAVG: 3003000 -6.93367 -17.7545 2.71487 -18.3094 48.0981 -25.9593 2.69339 -26.335 -26.3976 TIMING: 3003000 CPU: 7845.72, 0.00256321/step Wall: 7845.72, 0.00256321/step, 4.98188 hours remaining, 206.062500 MB of memory in use. ENERGY: 3003000 662.0943 1895.2797 1834.6625 111.1036 -213102.8695 18312.9250 0.0000 0.0000 34517.1633 -155769.6411 298.8177 -190286.8044 -155679.6942 298.4042 -52.2003 -18.0098 563588.9419 4.9362 4.9223 PRESSURE: 3004000 262.897 -149.503 94.6329 -149.503 131.164 -89.7117 94.634 -89.7119 -69.5027 GPRESSURE: 3004000 262.464 -93.8694 138.54 -188.006 163.14 -76.5906 24.7982 -65.298 -6.41554 PRESSAVG: 3004000 27.1581 -11.0384 -8.5566 -11.0385 0.627574 1.11229 -8.55661 1.11225 -19.7233 GPRESSAVG: 3004000 27.2967 -11.4956 -8.76729 -10.9156 0.440515 1.577 -8.38671 1.54705 -19.6155 TIMING: 3004000 CPU: 7848.28, 0.00255893/step Wall: 7848.28, 0.00255893/step, 4.97286 hours remaining, 206.062500 MB of memory in use. ENERGY: 3004000 653.9428 1972.9668 1854.7056 108.9145 -213247.7348 18303.3400 0.0000 0.0000 34558.0412 -155795.8238 299.1716 -190353.8650 -155708.3998 298.8052 108.1861 139.7293 558062.6762 2.6875 2.7073 LDB: ============= START OF LOAD BALANCING ============== 7852.3 LDB: ============== END OF LOAD BALANCING =============== 7852.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7852.31 LDB: ============= START OF LOAD BALANCING ============== 7852.56 LDB: Largest compute 5786 load 0.022319 is 18.6% of average load 0.119810 LDB: Average compute 0.001357 is 1.1% of average load 0.119810 LDB: TIME 7852.57 LOAD: AVG 0.11981 MAX 0.16271 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.641 MB LDB: TIME 7852.57 LOAD: AVG 0.11981 MAX 0.16271 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.641 MB LDB: TIME 7852.57 LOAD: AVG 0.11981 MAX 0.16271 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7852.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7852.57 PRESSURE: 3005000 -105.411 146.458 28.1406 146.458 -24.7621 -17.1555 28.1417 -17.1558 51.2237 GPRESSURE: 3005000 -115.238 98.1503 92.0836 213.364 50.4199 -80.1444 15.7043 34.902 81.6735 PRESSAVG: 3005000 -8.59964 -8.1855 -12.0664 -8.18546 37.0767 -33.9186 -12.0664 -33.9186 -33.6657 GPRESSAVG: 3005000 -8.79465 -8.01865 -11.584 -8.63774 37.0834 -34.5411 -12.2035 -33.7997 -33.7444 TIMING: 3005000 CPU: 7850.86, 0.00257911/step Wall: 7850.86, 0.00257911/step, 5.01136 hours remaining, 205.726562 MB of memory in use. ENERGY: 3005000 660.0639 1948.2424 1838.3351 103.7914 -213339.7970 18269.3586 0.0000 0.0000 34446.3721 -156073.6335 298.2049 -190520.0056 -155981.0695 298.5227 -26.3164 5.6184 562960.3959 -1.7295 -1.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3005000 WRITING COORDINATES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3006000 180.383 80.052 123.263 80.0511 -324.224 86.579 123.263 86.5789 145.272 GPRESSURE: 3006000 217.718 166.094 94.0775 -25.5152 -271.44 118.459 148.256 44.9393 172.885 PRESSAVG: 3006000 8.19083 -12.9366 8.78934 -12.9366 13.7401 4.74365 8.78932 4.74361 -18.3076 GPRESSAVG: 3006000 8.42977 -12.7202 8.16888 -12.8639 13.7209 5.06987 8.99926 4.30932 -18.2476 TIMING: 3006000 CPU: 7853.67, 0.00280679/step Wall: 7853.67, 0.00280679/step, 5.45298 hours remaining, 205.929688 MB of memory in use. ENERGY: 3006000 654.2490 1836.1243 1832.8257 106.2418 -213203.1372 18235.3886 0.0000 0.0000 34603.0688 -155935.2391 299.5614 -190538.3079 -155838.5222 298.4020 0.4769 39.7208 562691.7595 1.2078 1.3010 PRESSURE: 3007000 24.8651 -99.0027 19.3446 -99.0035 39.886 -25.2337 19.3444 -25.2339 98.6265 GPRESSURE: 3007000 74.4431 3.97278 -20.3188 -55.557 92.8717 -22.5815 22.4109 55.7767 108.419 PRESSAVG: 3007000 24.8164 -2.58256 22.1791 -2.58252 -3.66851 -13.1837 22.1792 -13.1838 -2.88125 GPRESSAVG: 3007000 24.8629 -2.53606 22.1574 -2.79934 -3.75333 -13.7768 21.8891 -12.5783 -2.6934 TIMING: 3007000 CPU: 7856.23, 0.00255803/step Wall: 7856.23, 0.00255803/step, 4.96897 hours remaining, 205.929688 MB of memory in use. ENERGY: 3007000 610.2835 1868.1888 1862.9315 111.4026 -213290.5060 18276.4175 0.0000 0.0000 34592.0804 -155969.2016 299.4663 -190561.2820 -155867.9902 298.8577 54.4592 91.9114 561795.4292 6.0889 6.1387 PRESSURE: 3008000 -297.756 43.3926 -63.6514 43.3923 41.3991 68.2396 -63.6517 68.2399 -144.269 GPRESSURE: 3008000 -308.346 56.6719 -37.7655 -17.4418 78.8738 -0.80723 -120.474 26.3231 -60.2351 PRESSAVG: 3008000 -37.324 -16.0884 19.4695 -16.0884 23.7577 -14.9131 19.4695 -14.9131 18.5654 GPRESSAVG: 3008000 -37.3166 -16.6012 19.6219 -15.8243 23.8985 -14.826 19.3529 -15.0887 18.6193 TIMING: 3008000 CPU: 7858.79, 0.00256731/step Wall: 7858.79, 0.00256731/step, 4.98629 hours remaining, 205.929688 MB of memory in use. ENERGY: 3008000 626.8274 1814.3897 1849.5381 100.3571 -213262.4560 18337.8219 0.0000 0.0000 34623.3733 -155910.1486 299.7372 -190533.5219 -155812.2234 298.3940 -133.5420 -96.5690 565244.4782 1.6663 1.7337 LDB: ============= START OF LOAD BALANCING ============== 7862.82 LDB: ============== END OF LOAD BALANCING =============== 7862.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7862.82 LDB: ============= START OF LOAD BALANCING ============== 7863.07 LDB: Largest compute 5786 load 0.022704 is 19.0% of average load 0.119611 LDB: Average compute 0.001361 is 1.1% of average load 0.119611 LDB: TIME 7863.08 LOAD: AVG 0.119611 MAX 0.161846 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.293 MB LDB: TIME 7863.08 LOAD: AVG 0.119611 MAX 0.161846 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.371 MB LDB: TIME 7863.08 LOAD: AVG 0.119611 MAX 0.161846 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.371 MB LDB: ============== END OF LOAD BALANCING =============== 7863.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7863.09 PRESSURE: 3009000 -402.81 -115.244 -54.4124 -115.244 -81.9319 55.5959 -54.4126 55.5942 -260.723 GPRESSURE: 3009000 -351.006 -152.626 -73.9834 -40.5473 -54.4157 -19.9526 -90.3688 130.672 -239.589 PRESSAVG: 3009000 -10.9379 -4.8534 25.779 -4.85341 30.3609 2.81573 25.779 2.81572 -9.0072 GPRESSAVG: 3009000 -10.543 -5.08413 25.8901 -5.03654 30.2379 2.65028 25.5224 2.74341 -8.99343 TIMING: 3009000 CPU: 7861.37, 0.00257391/step Wall: 7861.37, 0.00257391/step, 4.99839 hours remaining, 205.101562 MB of memory in use. ENERGY: 3009000 641.7370 1854.8202 1873.8573 116.6447 -212452.7231 17745.0345 0.0000 0.0000 34572.2903 -155648.3390 299.2950 -190220.6293 -155550.2549 299.3184 -248.4884 -215.0036 562498.0897 3.4719 3.5672 PRESSURE: 3010000 147.352 -175.245 -208.033 -175.246 197.194 136.473 -208.034 136.472 180.355 GPRESSURE: 3010000 155.233 -67.1193 -169.264 -164.65 245.704 116.277 -266.075 162.981 208.63 PRESSAVG: 3010000 5.90402 0.168671 -11.7961 0.168679 11.3293 -7.82242 -11.7961 -7.82239 -15.8106 GPRESSAVG: 3010000 5.85744 0.785335 -11.8552 0.631071 11.3414 -7.86033 -11.5942 -7.41825 -15.7761 TIMING: 3010000 CPU: 7863.93, 0.00255703/step Wall: 7863.93, 0.00255703/step, 4.9649 hours remaining, 205.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010000 621.9673 1871.7533 1858.2400 121.4764 -213188.3391 18284.5166 0.0000 0.0000 34697.5753 -155732.8102 300.3796 -190430.3855 -155631.9744 299.2922 174.9671 203.1888 561190.1646 0.4743 0.4743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3010000 WRITING COORDINATES TO RESTART FILE AT STEP 3010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3011000 -286.413 82.2319 103.978 82.2317 -31.472 -124.302 103.978 -124.302 -166.39 GPRESSURE: 3011000 -233.57 16.0696 131.861 167.362 17.2629 -106.014 135.519 -60.2569 -159.815 PRESSAVG: 3011000 -16.786 -0.870103 -19.3984 -0.870063 3.21752 9.71966 -19.3984 9.71964 25.7365 GPRESSAVG: 3011000 -16.7804 -0.866148 -19.1433 -1.33838 3.25734 10.1634 -19.6735 9.27283 25.8166 TIMING: 3011000 CPU: 7866.57, 0.00264691/step Wall: 7866.57, 0.00264691/step, 5.13868 hours remaining, 205.226562 MB of memory in use. ENERGY: 3011000 660.1920 1883.8961 1865.6671 106.6735 -212932.1787 17869.3422 0.0000 0.0000 34730.6009 -155815.8070 300.6655 -190546.4078 -155719.6425 299.3109 -161.4250 -125.3741 561979.7230 4.0560 4.0979 PRESSURE: 3012000 -345.076 -1.51492 -160.829 -1.51467 -9.3099 -46.0408 -160.828 -46.041 -306.781 GPRESSURE: 3012000 -333.238 15.0094 -128.706 -61.9464 0.166011 -58.7133 -147.365 25.7344 -233.749 PRESSAVG: 3012000 -9.00356 3.56319 15.4473 3.56325 4.68198 -35.3112 15.4473 -35.3112 0.69168 GPRESSAVG: 3012000 -8.7979 3.60765 15.1809 3.19136 4.42406 -35.6755 15.7963 -35.1349 0.664884 TIMING: 3012000 CPU: 7869.14, 0.00256519/step Wall: 7869.14, 0.00256519/step, 4.97931 hours remaining, 205.226562 MB of memory in use. ENERGY: 3012000 634.3820 1888.0618 1843.6305 105.9091 -212950.5190 17995.4245 0.0000 0.0000 34566.6382 -155916.4728 299.2460 -190483.1110 -155828.3053 298.6119 -220.3890 -188.9402 562470.3579 -1.2100 -1.2363 LDB: ============= START OF LOAD BALANCING ============== 7873.16 LDB: ============== END OF LOAD BALANCING =============== 7873.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7873.16 LDB: ============= START OF LOAD BALANCING ============== 7873.42 LDB: Largest compute 5786 load 0.022682 is 19.0% of average load 0.119688 LDB: Average compute 0.001351 is 1.1% of average load 0.119688 LDB: TIME 7873.42 LOAD: AVG 0.119688 MAX 0.163201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.898 MB LDB: TIME 7873.42 LOAD: AVG 0.119688 MAX 0.163201 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: TIME 7873.42 LOAD: AVG 0.119688 MAX 0.163201 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7873.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7873.43 PRESSURE: 3013000 122.188 -12.3794 35.2599 -12.3775 -265.277 114.465 35.2602 114.466 -10.7303 GPRESSURE: 3013000 103.592 33.5075 77.0594 13.4818 -148.468 153.859 -7.81904 68.7345 -5.39617 PRESSAVG: 3013000 0.700262 -16.2876 14.3239 -16.2876 43.7039 -7.62277 14.3239 -7.62278 -36.8127 GPRESSAVG: 3013000 0.398 -16.6225 14.4623 -15.9617 43.7672 -7.54625 14.1407 -7.78995 -36.7825 TIMING: 3013000 CPU: 7871.72, 0.00257874/step Wall: 7871.72, 0.00257874/step, 5.00491 hours remaining, 205.597656 MB of memory in use. ENERGY: 3013000 632.2476 1933.4658 1843.6165 107.2258 -213216.5019 18126.8814 0.0000 0.0000 34485.3630 -156087.7019 298.5424 -190573.0649 -155999.7950 298.5106 -51.2732 -16.7572 559360.2763 2.5305 2.4609 PRESSURE: 3014000 -44.752 64.3684 78.9241 64.3691 35.2576 -5.14184 78.9237 -5.14282 71.6199 GPRESSURE: 3014000 -5.08024 48.8408 44.7225 49.2339 60.5823 49.1851 101.902 -124.077 95.0699 PRESSAVG: 3014000 -4.99707 -17.0218 5.26722 -17.0218 -3.6005 9.93763 5.26722 9.93762 5.31055 GPRESSAVG: 3014000 -4.93463 -17.3532 5.11899 -16.6044 -3.28673 9.90585 5.43259 9.97597 4.95544 TIMING: 3014000 CPU: 7874.28, 0.00255975/step Wall: 7874.28, 0.00255975/step, 4.96733 hours remaining, 205.613281 MB of memory in use. ENERGY: 3014000 636.8560 1901.4473 1852.3551 112.4082 -213203.7483 18319.8278 0.0000 0.0000 34585.4508 -155795.4031 299.4089 -190380.8539 -155697.0791 298.4308 20.7085 50.1906 563391.0249 -1.0957 -1.0886 PRESSURE: 3015000 -92.5517 52.2862 -128.846 52.2867 52.1941 -102.318 -128.846 -102.318 -130.921 GPRESSURE: 3015000 -24.4733 129.812 -223.984 9.96875 80.4509 -115.54 -41.1229 -151.099 -121.799 PRESSAVG: 3015000 9.69067 20.7099 -39.444 20.7099 -16.3115 26.4113 -39.444 26.4113 -2.0941 GPRESSAVG: 3015000 9.72983 21.283 -39.4618 20.041 -16.3253 26.4346 -39.5666 26.3854 -1.79487 TIMING: 3015000 CPU: 7876.84, 0.00256373/step Wall: 7876.84, 0.00256373/step, 4.97435 hours remaining, 205.613281 MB of memory in use. ENERGY: 3015000 613.7003 1847.6468 1800.0577 106.7383 -212632.7980 17980.6562 0.0000 0.0000 34579.2800 -155704.7186 299.3555 -190283.9987 -155609.5768 299.1932 -57.0927 -21.9405 563417.1134 -2.9050 -2.7968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3015000 WRITING COORDINATES TO RESTART FILE AT STEP 3015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3016000 -132.27 -42.4878 57.7488 -42.4873 -259.025 -54.4211 57.7486 -54.4215 -430.801 GPRESSURE: 3016000 -126.535 64.7081 42.5406 -119.07 -253.631 -66.9713 88.0744 -48.4619 -341.962 PRESSAVG: 3016000 -4.88035 3.41224 -46.1597 3.41222 14.8152 -10.9319 -46.1597 -10.9319 -8.74117 GPRESSAVG: 3016000 -5.13153 3.44712 -46.0447 3.70046 14.8778 -10.9678 -46.6904 -10.3792 -8.75715 TIMING: 3016000 CPU: 7879.44, 0.00259911/step Wall: 7879.44, 0.00259911/step, 5.04226 hours remaining, 205.613281 MB of memory in use. ENERGY: 3016000 663.6950 1913.1038 1843.5614 107.0453 -212726.7073 17809.0554 0.0000 0.0000 34582.9608 -155807.2856 299.3873 -190390.2464 -155711.2329 298.9741 -274.0321 -240.7090 560742.3875 0.3979 0.3297 LDB: ============= START OF LOAD BALANCING ============== 7883.46 LDB: ============== END OF LOAD BALANCING =============== 7883.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7883.46 LDB: ============= START OF LOAD BALANCING ============== 7883.72 LDB: Largest compute 5786 load 0.023756 is 19.9% of average load 0.119651 LDB: Average compute 0.001359 is 1.1% of average load 0.119651 LDB: TIME 7883.72 LOAD: AVG 0.119651 MAX 0.165102 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 7883.72 LOAD: AVG 0.119651 MAX 0.165102 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: TIME 7883.72 LOAD: AVG 0.119651 MAX 0.165102 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7883.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7883.73 PRESSURE: 3017000 24.9921 65.5484 -31.4035 65.5494 -71.5411 -190.567 -31.4032 -190.567 -153.958 GPRESSURE: 3017000 45.7327 -51.2749 43.8106 78.2751 -47.0041 -164.794 58.1212 -206.082 -97.0274 PRESSAVG: 3017000 17.3775 17.6931 13.5469 17.6931 13.6644 -19.4838 13.5469 -19.4838 -9.3075 GPRESSAVG: 3017000 17.3259 17.3121 13.6092 17.6805 13.8845 -19.3093 13.5662 -20.0516 -9.46769 TIMING: 3017000 CPU: 7882.02, 0.00258325/step Wall: 7882.02, 0.00258325/step, 5.01078 hours remaining, 205.863281 MB of memory in use. ENERGY: 3017000 621.5098 1880.3663 1827.0025 109.5993 -212808.9301 18039.0210 0.0000 0.0000 34498.9914 -155832.4397 298.6604 -190331.4311 -155737.9933 299.2764 -66.8356 -32.7663 563437.9704 7.2448 7.2476 PRESSURE: 3018000 -267.156 -26.7091 82.9093 -26.7097 27.0002 -135.403 82.9077 -135.4 -140.397 GPRESSURE: 3018000 -280.706 -9.0352 20.1526 52.5121 76.0848 -132.227 34.9563 -89.8121 -77.2832 PRESSAVG: 3018000 12.8022 -44.4684 21.0776 -44.4684 -12.647 0.329632 21.0776 0.32962 -11.7465 GPRESSAVG: 3018000 13.0496 -44.2679 20.8169 -44.2393 -12.9863 0.263153 21.2518 0.391204 -11.6273 TIMING: 3018000 CPU: 7884.59, 0.00257101/step Wall: 7884.59, 0.00257101/step, 4.98634 hours remaining, 205.941406 MB of memory in use. ENERGY: 3018000 620.9236 1856.0137 1827.5149 111.2470 -212375.6942 17762.0043 0.0000 0.0000 34490.6329 -155707.3579 298.5881 -190197.9908 -155612.0159 299.2954 -126.8510 -93.9680 562641.5905 -3.8638 -3.8547 PRESSURE: 3019000 27.7948 221.927 127.199 221.927 -166.768 17.8422 127.199 17.8425 -91.1895 GPRESSURE: 3019000 110.624 203.359 127.242 243.363 -156.642 64.3018 243.885 35.6282 -72.9219 PRESSAVG: 3019000 7.99792 -17.1981 -10.3847 -17.1981 -9.59974 -10.8132 -10.3847 -10.8132 12.5756 GPRESSAVG: 3019000 8.1168 -17.3243 -10.4807 -17.5925 -9.64773 -10.9373 -10.0158 -10.9238 12.3346 TIMING: 3019000 CPU: 7887.15, 0.00255958/step Wall: 7887.15, 0.00255958/step, 4.96344 hours remaining, 205.941406 MB of memory in use. ENERGY: 3019000 606.6692 1950.8779 1845.2307 109.1562 -213038.1108 18140.2282 0.0000 0.0000 34436.3342 -155949.6143 298.1180 -190385.9485 -155859.7590 298.9302 -76.7209 -39.6468 560701.1049 3.6579 3.6012 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3020000 WRITING COORDINATES TO RESTART FILE AT STEP 3020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3020000 -294.776 0.882755 80.9134 0.882172 187.857 -112.786 80.9139 -112.786 132.748 GPRESSURE: 3020000 -242.046 3.51706 175.415 83.2717 230.857 -104.103 -0.582104 -164.728 147.341 PRESSAVG: 3020000 1.70252 26.1415 -7.98276 26.1415 -7.07656 1.23659 -7.98279 1.23658 -1.71587 GPRESSAVG: 3020000 1.90421 26.2168 -7.65266 26.4055 -7.01633 1.1971 -8.11725 1.04958 -1.80115 TIMING: 3020000 CPU: 7889.74, 0.00258904/step Wall: 7889.74, 0.00258904/step, 5.01986 hours remaining, 205.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020000 651.6651 1900.7034 1856.9895 106.7209 -213157.3729 18204.5486 0.0000 0.0000 34457.5327 -155979.2128 298.3015 -190436.7455 -155889.9243 298.5312 8.6098 45.3842 561327.5511 -2.3633 -2.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3020000 LDB: ============= START OF LOAD BALANCING ============== 7893.76 LDB: ============== END OF LOAD BALANCING =============== 7893.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7893.76 LDB: ============= START OF LOAD BALANCING ============== 7894.02 LDB: Largest compute 5786 load 0.023087 is 19.3% of average load 0.119728 LDB: Average compute 0.001359 is 1.1% of average load 0.119728 LDB: TIME 7894.02 LOAD: AVG 0.119728 MAX 0.159789 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.539 MB LDB: TIME 7894.02 LOAD: AVG 0.119728 MAX 0.159789 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 7894.02 LOAD: AVG 0.119728 MAX 0.159789 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: ============== END OF LOAD BALANCING =============== 7894.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7894.03 PRESSURE: 3021000 -236.118 -54.4392 -176.818 -54.439 -61.0197 27.4246 -176.819 27.4253 -69.7717 GPRESSURE: 3021000 -239.156 -139.796 -29.9747 -49.108 -39.1566 -5.92737 -158.675 104.804 6.59749 PRESSAVG: 3021000 11.1558 -11.1391 28.3144 -11.1391 -17.5066 14.1582 28.3144 14.1582 -7.4321 GPRESSAVG: 3021000 10.9745 -11.1937 28.731 -11.1538 -17.4587 13.8974 28.0266 14.6205 -7.38837 TIMING: 3021000 CPU: 7892.32, 0.00257896/step Wall: 7892.32, 0.00257896/step, 4.9996 hours remaining, 206.902344 MB of memory in use. ENERGY: 3021000 633.3516 1895.2357 1845.2270 122.4104 -212820.3333 17824.8892 0.0000 0.0000 34583.0235 -155916.1960 299.3879 -190499.2195 -155813.3119 298.4754 -122.3031 -90.5716 560073.3729 -4.5943 -4.6242 PRESSURE: 3022000 161.755 4.16321 -9.56448 4.16295 182.078 104.111 -9.56394 104.112 -69.9411 GPRESSURE: 3022000 191.047 -30.3825 13.297 129.269 224.131 60.6592 -33.2523 96.1718 -52.9696 PRESSAVG: 3022000 34.9758 -9.32804 -10.3977 -9.32807 2.95136 14.7276 -10.3977 14.7276 -25.489 GPRESSAVG: 3022000 35.0641 -9.27929 -10.5984 -9.40801 2.74696 14.9892 -10.6129 14.1644 -25.5341 TIMING: 3022000 CPU: 7894.88, 0.00255657/step Wall: 7894.88, 0.00255657/step, 4.95549 hours remaining, 206.902344 MB of memory in use. ENERGY: 3022000 637.4145 1892.8135 1835.6316 110.5025 -212915.5998 18326.5561 0.0000 0.0000 34457.7209 -155654.9605 298.3031 -190112.6814 -155563.3569 298.7090 91.2973 120.7362 562313.2804 4.1461 4.0923 PRESSURE: 3023000 223.299 -219.312 -226.278 -219.311 121.767 62.2975 -226.277 62.2973 -13.653 GPRESSURE: 3023000 232.963 -239.921 -204.961 -182.539 140.86 120.527 -184.497 88.099 67.1799 PRESSAVG: 3023000 13.307 -29.1626 -16.2705 -29.1626 -0.287633 4.05643 -16.2705 4.05638 4.74206 GPRESSAVG: 3023000 13.06 -29.3726 -16.2926 -28.8327 -0.250738 4.04511 -15.9088 4.26497 5.17222 TIMING: 3023000 CPU: 7897.43, 0.00255632/step Wall: 7897.43, 0.00255632/step, 4.95429 hours remaining, 206.902344 MB of memory in use. ENERGY: 3023000 620.2496 1903.6004 1814.8958 101.1612 -213092.0970 18315.1964 0.0000 0.0000 34718.7050 -155618.2886 300.5625 -190336.9936 -155528.0890 299.9827 110.4707 147.0012 560652.6213 5.9205 5.9938 PRESSURE: 3024000 -33.495 50.0956 84.789 50.0945 -35.9179 -148.017 84.7883 -148.018 -2.05631 GPRESSURE: 3024000 -0.361355 74.9046 129.162 43.7526 -13.4152 -204.526 20.2924 -218.38 46.6157 PRESSAVG: 3024000 47.5695 17.7428 34.4689 17.7428 -25.7568 22.0624 34.4689 22.0624 -28.4465 GPRESSAVG: 3024000 47.8015 18.3175 34.3386 17.3385 -25.898 22.1407 34.7773 21.9694 -28.6305 TIMING: 3024000 CPU: 7900, 0.00256173/step Wall: 7900, 0.00256173/step, 4.96406 hours remaining, 206.902344 MB of memory in use. ENERGY: 3024000 679.9011 1902.3583 1833.4205 106.5792 -212622.6819 18032.9383 0.0000 0.0000 34435.9284 -155631.5562 298.1145 -190067.4846 -155542.9453 299.4137 -23.8231 10.9464 561252.1137 -2.2113 -2.2424 LDB: ============= START OF LOAD BALANCING ============== 7904.01 LDB: ============== END OF LOAD BALANCING =============== 7904.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7904.01 LDB: ============= START OF LOAD BALANCING ============== 7904.27 LDB: Largest compute 5786 load 0.023173 is 19.4% of average load 0.119673 LDB: Average compute 0.001359 is 1.1% of average load 0.119673 LDB: TIME 7904.27 LOAD: AVG 0.119673 MAX 0.162123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.156 MB LDB: TIME 7904.27 LOAD: AVG 0.119673 MAX 0.162123 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.359 MB LDB: TIME 7904.27 LOAD: AVG 0.119673 MAX 0.162123 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7904.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7904.28 PRESSURE: 3025000 -253.979 -99.4856 54.3698 -99.4846 102.55 29.4349 54.3696 29.4376 -143.951 GPRESSURE: 3025000 -194.535 -170.965 -48.696 -71.5388 110.855 -22.4705 114.827 45.1347 -114.552 PRESSAVG: 3025000 -20.4132 -2.36017 18.8191 -2.36019 25.7433 -2.39093 18.8191 -2.39091 -7.98045 GPRESSAVG: 3025000 -20.2226 -3.22992 18.6997 -2.30334 25.7971 -2.54386 18.6316 -2.31385 -7.99447 TIMING: 3025000 CPU: 7902.57, 0.00257316/step Wall: 7902.57, 0.00257316/step, 4.9855 hours remaining, 206.695312 MB of memory in use. ENERGY: 3025000 685.8875 1959.0611 1842.4079 109.3960 -212624.5342 17981.0761 0.0000 0.0000 34202.2397 -155844.4659 296.0914 -190046.7057 -155751.6942 299.7405 -98.4599 -66.0770 563664.0713 -0.8835 -0.8067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3025000 WRITING COORDINATES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3026000 56.2256 -62.4031 5.17047 -62.4017 196.202 -71.2487 5.16854 -71.2503 95.8652 GPRESSURE: 3026000 123.191 -17.5716 -3.51127 -79.9868 178.915 -67.0027 -63.6356 -133.537 133.063 PRESSAVG: 3026000 3.2278 -12.7994 -5.0883 -12.7994 2.5381 33.9487 -5.08825 33.9488 -6.24598 GPRESSAVG: 3026000 3.09181 -12.7957 -4.81195 -12.529 2.53396 34.0202 -5.27933 34.1545 -6.48201 TIMING: 3026000 CPU: 7905.17, 0.0026049/step Wall: 7905.17, 0.0026049/step, 5.04626 hours remaining, 206.765625 MB of memory in use. ENERGY: 3026000 685.1024 1873.1260 1846.2274 119.9318 -213346.8889 18667.0772 0.0000 0.0000 34463.4058 -155692.0184 298.3524 -190155.4242 -155592.4764 298.9945 116.0977 145.0565 561531.1646 -0.1600 -0.2854 PRESSURE: 3027000 -195.135 -94.8403 -22.7367 -94.8407 216.24 -83.9046 -22.7392 -83.9046 -142.196 GPRESSURE: 3027000 -190.61 -170.412 -34.5728 -89.0277 251.856 -75.2372 -46.7674 -30.5535 -67.2236 PRESSAVG: 3027000 -37.0257 3.12279 29.61 3.12279 34.6406 -17.8226 29.61 -17.8226 3.48701 GPRESSAVG: 3027000 -37.2625 2.88073 29.4608 3.06773 34.7806 -17.6439 29.8081 -17.8024 3.60871 TIMING: 3027000 CPU: 7907.73, 0.00255284/step Wall: 7907.73, 0.00255284/step, 4.9447 hours remaining, 206.765625 MB of memory in use. ENERGY: 3027000 630.0170 1888.2585 1862.6437 110.5474 -212818.2745 18168.6209 0.0000 0.0000 34522.8838 -155635.3032 298.8673 -190158.1870 -155544.7214 299.8921 -40.3638 -1.9927 562866.8215 0.3673 0.3756 PRESSURE: 3028000 -159.362 184.285 -74.492 184.286 7.42846 44.2052 -74.4916 44.2063 -35.9851 GPRESSURE: 3028000 -121.507 200.709 -72.9958 176.322 50.6069 -11.9408 -95.4696 61.7755 -4.61997 PRESSAVG: 3028000 -38.0025 -18.3881 5.62345 -18.3881 2.20429 0.26953 5.62348 0.269507 42.3789 GPRESSAVG: 3028000 -37.9059 -18.0668 5.85531 -18.7579 2.13251 0.44738 5.46065 -0.0963887 42.1938 TIMING: 3028000 CPU: 7910.28, 0.0025562/step Wall: 7910.28, 0.0025562/step, 4.95052 hours remaining, 206.765625 MB of memory in use. ENERGY: 3028000 640.4955 1904.4659 1845.1371 109.0355 -212572.0011 17993.0377 0.0000 0.0000 34615.1327 -155464.6968 299.6659 -190079.8295 -155368.5821 299.5548 -62.6394 -25.1735 561583.9790 2.1936 2.1402 LDB: ============= START OF LOAD BALANCING ============== 7914.3 LDB: ============== END OF LOAD BALANCING =============== 7914.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7914.3 LDB: ============= START OF LOAD BALANCING ============== 7914.56 LDB: Largest compute 5786 load 0.022540 is 18.8% of average load 0.119645 LDB: Average compute 0.001361 is 1.1% of average load 0.119645 LDB: TIME 7914.56 LOAD: AVG 0.119645 MAX 0.164299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.918 MB LDB: TIME 7914.56 LOAD: AVG 0.119645 MAX 0.164299 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.992 MB LDB: TIME 7914.56 LOAD: AVG 0.119645 MAX 0.164299 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7914.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7914.57 PRESSURE: 3029000 -79.7813 54.8285 190.319 54.8282 -131.019 104.78 190.32 104.78 -234.036 GPRESSURE: 3029000 -111.741 -59.1097 198.847 72.9524 -57.466 52.7004 189.92 77.5158 -187.022 PRESSAVG: 3029000 -12.2045 4.82161 -18.2901 4.8216 14.8487 -14.1252 -18.2901 -14.1252 8.69087 GPRESSAVG: 3029000 -12.3402 4.61603 -18.5672 5.18631 14.9102 -14.2958 -17.837 -13.5741 8.87718 TIMING: 3029000 CPU: 7912.86, 0.00257769/step Wall: 7912.86, 0.00257769/step, 4.9914 hours remaining, 205.156250 MB of memory in use. ENERGY: 3029000 696.0653 1899.9403 1850.1017 118.8641 -212543.0721 17957.9889 0.0000 0.0000 34522.8763 -155497.2355 298.8672 -190020.1118 -155403.5179 299.4546 -148.2785 -118.7430 563588.0403 3.7784 3.8157 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3030000 WRITING COORDINATES TO RESTART FILE AT STEP 3030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3030000 -108.684 103.862 9.9962 103.863 -26.8262 49.9935 9.99571 49.994 109.311 GPRESSURE: 3030000 -69.3237 115.275 25.6687 79.7494 3.76185 52.6791 20.3986 37.4271 133.917 PRESSAVG: 3030000 8.30759 -11.6163 2.76998 -11.6163 -44.3691 -19.864 2.77 -19.864 14.4843 GPRESSAVG: 3030000 8.46672 -11.5358 2.96066 -11.7373 -44.298 -19.8811 2.73015 -20.0187 14.1759 TIMING: 3030000 CPU: 7915.49, 0.00263181/step Wall: 7915.49, 0.00263181/step, 5.09548 hours remaining, 205.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030000 650.5051 1888.2579 1818.9131 102.8022 -213226.4503 18208.7972 0.0000 0.0000 34796.4386 -155760.7362 301.2354 -190557.1748 -155660.5601 299.7714 -8.7328 22.7849 561707.5925 -7.1924 -7.2185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3030000 PRESSURE: 3031000 -131.641 -16.7274 82.4838 -16.7287 273.366 -32.6913 82.4852 -32.6908 -46.6967 GPRESSURE: 3031000 -74.49 -45.5292 90.2109 -129.129 265.284 54.9127 96.7453 19.5498 14.3427 PRESSAVG: 3031000 19.717 13.6361 1.78701 13.6361 25.7167 -2.33311 1.78698 -2.33308 -46.9957 GPRESSAVG: 3031000 19.6273 13.731 2.08626 13.8121 25.6161 -2.22443 1.75287 -2.60194 -46.7476 TIMING: 3031000 CPU: 7918.06, 0.00256576/step Wall: 7918.06, 0.00256576/step, 4.96688 hours remaining, 205.226562 MB of memory in use. ENERGY: 3031000 605.8519 1879.6259 1846.7964 111.4386 -213174.8047 18325.6302 0.0000 0.0000 34826.4386 -155579.0231 301.4952 -190405.4617 -155477.2492 299.3720 31.6759 68.3788 562726.9833 -0.5207 -0.5014 PRESSURE: 3032000 166.981 100.811 -26.6491 100.811 97.7539 16.0226 -26.6498 16.023 74.9856 GPRESSURE: 3032000 110.845 52.3861 -6.59095 62.6753 70.537 35.2425 -7.51611 -4.45357 241.144 PRESSAVG: 3032000 11.7135 9.70172 -24.802 9.70168 14.8822 14.4845 -24.802 14.4845 5.14497 GPRESSAVG: 3032000 11.8648 9.75232 -24.6171 9.39976 14.8507 14.4066 -24.7825 14.3254 5.10606 TIMING: 3032000 CPU: 7920.62, 0.00255851/step Wall: 7920.62, 0.00255851/step, 4.95213 hours remaining, 205.226562 MB of memory in use. ENERGY: 3032000 671.2017 1887.2959 1851.4779 102.2447 -212787.7232 18223.9589 0.0000 0.0000 34414.0690 -155637.4751 297.9252 -190051.5441 -155543.8666 299.9047 113.2403 140.8421 560573.5520 10.5803 10.6072 LDB: ============= START OF LOAD BALANCING ============== 7924.64 LDB: ============== END OF LOAD BALANCING =============== 7924.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7924.64 LDB: ============= START OF LOAD BALANCING ============== 7924.9 LDB: Largest compute 5786 load 0.024310 is 20.3% of average load 0.119714 LDB: Average compute 0.001360 is 1.1% of average load 0.119714 LDB: TIME 7924.9 LOAD: AVG 0.119714 MAX 0.167004 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.309 MB LDB: TIME 7924.9 LOAD: AVG 0.119714 MAX 0.167004 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.512 MB LDB: TIME 7924.9 LOAD: AVG 0.119714 MAX 0.167004 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7924.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7924.91 PRESSURE: 3033000 -189.179 -87.8787 -146.235 -87.8784 -56.6835 -126.851 -146.235 -126.849 -214.776 GPRESSURE: 3033000 -168.225 -70.8518 -106.878 -42.1019 -59.8218 -87.8165 -129.234 -119.545 -133.163 PRESSAVG: 3033000 -35.9781 1.9233 -38.7858 1.92332 10.6202 -20.784 -38.7859 -20.784 29.4137 GPRESSAVG: 3033000 -36.1063 2.00279 -38.8577 1.96655 10.731 -20.5297 -38.5419 -20.6873 29.4136 TIMING: 3033000 CPU: 7923.2, 0.00258534/step Wall: 7923.2, 0.00258534/step, 5.00336 hours remaining, 206.972656 MB of memory in use. ENERGY: 3033000 628.8536 1888.8165 1863.9988 126.2708 -212621.1287 17889.9442 0.0000 0.0000 34633.5876 -155589.6572 299.8256 -190223.2448 -155492.0158 299.6930 -153.5464 -120.4034 562982.2567 1.3519 1.3461 PRESSURE: 3034000 -237.037 -34.3607 -103.078 -34.3601 18.8134 173.351 -103.077 173.352 71.4831 GPRESSURE: 3034000 -182.998 -45.3929 -158.781 72.4911 36.0461 174.884 -130.525 156.844 111.806 PRESSAVG: 3034000 -0.0953839 8.11599 -10.919 8.116 -14.958 -0.0076905 -10.919 -0.00769877 -0.418252 GPRESSAVG: 3034000 0.093008 7.94503 -10.9779 8.79789 -15.0819 0.029487 -10.8785 0.24469 -0.588242 TIMING: 3034000 CPU: 7925.77, 0.00256624/step Wall: 7925.77, 0.00256624/step, 4.96568 hours remaining, 207.042969 MB of memory in use. ENERGY: 3034000 691.4494 1915.1768 1839.7862 108.9101 -212891.0030 18237.6070 0.0000 0.0000 34728.6413 -155369.4323 300.6485 -190098.0735 -155283.1931 300.2654 -48.9135 -11.7154 561942.6308 -5.1572 -5.1924 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3035000 WRITING COORDINATES TO RESTART FILE AT STEP 3035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3035000 14.8954 -133.544 177.957 -133.543 -171.61 81.8265 177.956 81.8263 117.422 GPRESSURE: 3035000 -3.6536 -190.938 200.101 -94.9973 -129.64 -36.7417 124.495 36.0249 190.846 PRESSAVG: 3035000 9.96504 22.5659 4.67524 22.5659 -8.24144 21.1423 4.67523 21.1423 -4.09782 GPRESSAVG: 3035000 9.80999 22.5411 4.71428 22.4464 -8.01062 21.3796 4.4009 20.8099 -4.0151 TIMING: 3035000 CPU: 7928.34, 0.00257027/step Wall: 7928.34, 0.00257027/step, 4.97275 hours remaining, 207.167969 MB of memory in use. ENERGY: 3035000 647.5557 1851.6562 1854.0744 118.5516 -212688.8072 18076.5199 0.0000 0.0000 34538.7280 -155601.7215 299.0044 -190140.4495 -155508.3049 300.4026 -13.0975 19.1842 562403.0242 -0.7914 -0.7386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3035000 PRESSURE: 3036000 44.6874 15.4714 -125.844 15.4716 -91.3055 142.225 -125.843 142.225 -275.854 GPRESSURE: 3036000 116.541 29.802 -140.767 -62.3731 -53.3035 99.6163 -73.3481 107.472 -274.629 PRESSAVG: 3036000 13.7788 -0.633499 18.3293 -0.633507 3.898 -1.14217 18.3293 -1.14213 -18.942 GPRESSAVG: 3036000 13.9077 -0.750966 18.7591 -0.781995 3.79148 -1.37552 17.7825 -0.806549 -18.8589 TIMING: 3036000 CPU: 7930.9, 0.00255793/step Wall: 7930.9, 0.00255793/step, 4.94817 hours remaining, 207.167969 MB of memory in use. ENERGY: 3036000 620.9077 1907.8870 1826.1772 101.3227 -212481.3010 17819.4524 0.0000 0.0000 34573.1389 -155632.4150 299.3023 -190205.5540 -155534.3358 299.2957 -107.4906 -70.4637 562975.9004 -0.4217 -0.3866 LDB: ============= START OF LOAD BALANCING ============== 7934.92 LDB: ============== END OF LOAD BALANCING =============== 7934.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7934.92 LDB: ============= START OF LOAD BALANCING ============== 7935.18 LDB: Largest compute 5786 load 0.023134 is 19.3% of average load 0.119757 LDB: Average compute 0.001357 is 1.1% of average load 0.119757 LDB: TIME 7935.18 LOAD: AVG 0.119757 MAX 0.167564 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.797 MB LDB: TIME 7935.18 LOAD: AVG 0.119757 MAX 0.167564 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: TIME 7935.18 LOAD: AVG 0.119757 MAX 0.167564 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7935.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7935.19 PRESSURE: 3037000 -27.4154 -82.5744 -2.03338 -82.5742 3.94704 -47.3339 -2.03528 -47.3344 -302.767 GPRESSURE: 3037000 5.79687 -46.0606 -69.7148 -95.7349 -4.32228 -91.0491 102.708 -110.572 -237.837 PRESSAVG: 3037000 11.2747 -11.2404 -8.74323 -11.2404 -11.4586 -4.50943 -8.74322 -4.50947 -24.4096 GPRESSAVG: 3037000 10.9865 -10.833 -9.01946 -11.1284 -11.2997 -4.45402 -8.72673 -4.52763 -24.4147 TIMING: 3037000 CPU: 7933.48, 0.00257948/step Wall: 7933.48, 0.00257948/step, 4.98915 hours remaining, 205.492188 MB of memory in use. ENERGY: 3037000 680.7386 1932.6433 1840.7993 119.4441 -212637.4573 18019.9856 0.0000 0.0000 34401.2758 -155642.5706 297.8145 -190043.8464 -155553.3800 299.6347 -108.7451 -78.7874 561989.7398 -8.1978 -8.2427 PRESSURE: 3038000 -48.8518 95.1418 8.09864 95.1423 6.66895 -141.721 8.09766 -141.72 -95.8804 GPRESSURE: 3038000 -2.0749 35.081 3.57324 120.656 41.096 -112.822 5.72606 -144.152 -85.06 PRESSAVG: 3038000 7.33399 6.03601 39.9111 6.036 7.33967 -4.55812 39.911 -4.55811 -12.5005 GPRESSAVG: 3038000 7.47673 6.05395 40.0641 5.85094 7.26054 -4.63906 40.3319 -4.54962 -12.5469 TIMING: 3038000 CPU: 7936.04, 0.00256474/step Wall: 7936.04, 0.00256474/step, 4.95992 hours remaining, 205.695312 MB of memory in use. ENERGY: 3038000 634.3928 1911.8942 1835.2381 108.8226 -212837.0871 18102.3317 0.0000 0.0000 34497.9582 -155746.4495 298.6515 -190244.4078 -155647.4959 299.4936 -46.0211 -15.3463 560683.5766 0.7244 0.7301 PRESSURE: 3039000 86.9863 36.7698 32.045 36.7695 140.05 -159.94 32.0433 -159.938 -151.575 GPRESSURE: 3039000 133.296 37.6768 -34.1883 11.2943 157.356 -87.8029 46.2688 -154.789 -125.324 PRESSAVG: 3039000 11.8015 7.30749 12.9028 7.30748 14.4174 32.9517 12.9028 32.9516 -29.9795 GPRESSAVG: 3039000 11.8433 7.45042 12.4864 7.0856 14.5952 32.8826 13.0453 32.7562 -29.9518 TIMING: 3039000 CPU: 7938.61, 0.00256642/step Wall: 7938.61, 0.00256642/step, 4.96246 hours remaining, 205.695312 MB of memory in use. ENERGY: 3039000 611.6474 1876.9970 1825.8933 99.8351 -212740.7585 18020.0857 0.0000 0.0000 34532.7126 -155773.5873 298.9523 -190306.2999 -155681.7241 298.9765 25.1540 55.1097 561406.4304 -1.2535 -1.1711 PRESSURE: 3040000 -37.2117 -65.0166 38.4081 -65.016 253.323 -43.9498 38.4069 -43.9476 -64.2178 GPRESSURE: 3040000 -10.6564 -85.7588 7.75248 -76.3265 299.178 13.3029 59.8235 27.8426 -32.6613 PRESSAVG: 3040000 0.259742 -9.45536 4.66803 -9.4554 16.894 -10.1177 4.66807 -10.1177 -18.1441 GPRESSAVG: 3040000 0.672814 -9.59022 5.0706 -9.7991 16.7686 -10.5357 4.69246 -9.71126 -18.2414 TIMING: 3040000 CPU: 7941.17, 0.00256565/step Wall: 7941.17, 0.00256565/step, 4.96025 hours remaining, 205.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040000 681.0598 1902.8336 1826.6212 111.4339 -213070.9612 18406.0307 0.0000 0.0000 34540.6238 -155602.3582 299.0208 -190142.9820 -155509.4312 299.2517 50.6311 85.2868 561024.1219 -0.3301 -0.2667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3040000 WRITING COORDINATES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7948.91 LDB: ============== END OF LOAD BALANCING =============== 7948.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7948.92 LDB: ============= START OF LOAD BALANCING ============== 7949.17 LDB: Largest compute 5786 load 0.022221 is 18.6% of average load 0.119661 LDB: Average compute 0.001358 is 1.1% of average load 0.119661 LDB: TIME 7949.18 LOAD: AVG 0.119661 MAX 0.161886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.867 MB LDB: TIME 7949.18 LOAD: AVG 0.119661 MAX 0.161886 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.867 MB LDB: TIME 7949.18 LOAD: AVG 0.119661 MAX 0.161886 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7949.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7949.18 PRESSURE: 3041000 -64.026 -65.4252 -199.176 -65.4251 -254.818 216.217 -199.175 216.217 5.16762 GPRESSURE: 3041000 -93.9888 -79.2226 -91.3376 -78.8898 -152.926 197.437 -276.928 258.581 42.5667 PRESSAVG: 3041000 14.2804 9.84795 13.396 9.84797 11.9851 4.06981 13.3961 4.0698 -20.9394 GPRESSAVG: 3041000 13.7849 9.8857 13.0493 10.2009 12.2113 4.18898 13.0057 3.73314 -20.8144 TIMING: 3041000 CPU: 7947.47, 0.00629788/step Wall: 7947.47, 0.00629788/step, 12.1742 hours remaining, 205.871094 MB of memory in use. ENERGY: 3041000 628.6602 1903.7964 1840.5984 91.7634 -213467.7034 18195.0649 0.0000 0.0000 34625.1069 -156182.7132 299.7522 -190807.8201 -156077.6937 298.9619 -104.5589 -68.1160 561933.4432 1.7754 1.7273 PRESSURE: 3042000 129.807 -61.7987 26.3604 -61.799 102.958 -51.9109 26.3623 -51.9098 274.931 GPRESSURE: 3042000 151.22 -119.109 -73.6347 -21.9435 174.262 -60.804 80.2701 -74.2648 288.76 PRESSAVG: 3042000 11.2427 28.9302 -3.89498 28.9302 1.22432 16.943 -3.89495 16.943 -3.78817 GPRESSAVG: 3042000 11.4377 28.8717 -3.82714 28.9876 0.873661 17.4599 -3.62786 17.0821 -3.4123 TIMING: 3042000 CPU: 7950.04, 0.0025657/step Wall: 7950.04, 0.0025657/step, 4.95893 hours remaining, 206.074219 MB of memory in use. ENERGY: 3042000 605.7859 1894.2523 1860.1763 106.9660 -213364.3653 18306.4843 0.0000 0.0000 34700.4430 -155890.2575 300.4044 -190590.7005 -155795.3567 298.6713 169.2320 204.7473 560191.8634 2.8930 2.9663 PRESSURE: 3043000 41.7804 10.4799 -26.4865 10.4803 -198.693 145.911 -26.4871 145.911 -91.0264 GPRESSURE: 3043000 104.917 29.952 -128.079 13.5441 -174.317 138.549 13.3337 209.779 -75.4432 PRESSAVG: 3043000 26.6534 -7.4127 10.9101 -7.4127 -5.16885 18.2027 10.9101 18.2027 -1.12927 GPRESSAVG: 3043000 26.5939 -7.34166 10.8979 -7.83714 -5.29621 17.8344 11.0478 18.3333 -1.21878 TIMING: 3043000 CPU: 7952.6, 0.00256166/step Wall: 7952.6, 0.00256166/step, 4.9504 hours remaining, 206.074219 MB of memory in use. ENERGY: 3043000 659.6958 1863.0842 1830.3588 103.4473 -213138.9782 18090.6904 0.0000 0.0000 34506.8307 -156084.8710 298.7283 -190591.7018 -155988.5557 298.7825 -82.6462 -48.2810 560897.8556 6.7851 6.6930 PRESSURE: 3044000 -65.9662 -40.3063 39.8307 -40.3057 -235.964 38.1377 39.8302 38.1384 1.11374 GPRESSURE: 3044000 -30.8391 17.9464 44.2786 -35.534 -223.531 5.51323 22.9788 58.8058 52.2017 PRESSAVG: 3044000 3.3009 16.5658 -41.8557 16.5659 24.8533 3.01717 -41.8558 3.01722 -34.3909 GPRESSAVG: 3044000 3.47473 16.6003 -41.8256 16.5621 24.8181 3.52529 -41.7846 3.10278 -34.4759 TIMING: 3044000 CPU: 7955.16, 0.00256072/step Wall: 7955.16, 0.00256072/step, 4.94789 hours remaining, 206.074219 MB of memory in use. ENERGY: 3044000 612.3124 1855.4805 1852.4388 101.6385 -213142.0676 18077.9470 0.0000 0.0000 34350.7820 -156291.4685 297.3774 -190642.2505 -156197.9479 298.4311 -100.2720 -67.3894 562740.7202 -2.0789 -2.0610 LDB: ============= START OF LOAD BALANCING ============== 7959.18 LDB: ============== END OF LOAD BALANCING =============== 7959.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7959.18 LDB: ============= START OF LOAD BALANCING ============== 7959.44 LDB: Largest compute 5796 load 0.022698 is 19.0% of average load 0.119721 LDB: Average compute 0.001359 is 1.1% of average load 0.119721 LDB: TIME 7959.44 LOAD: AVG 0.119721 MAX 0.16149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.211 MB LDB: TIME 7959.44 LOAD: AVG 0.119721 MAX 0.16149 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: TIME 7959.44 LOAD: AVG 0.119721 MAX 0.16149 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: ============== END OF LOAD BALANCING =============== 7959.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7959.45 PRESSURE: 3045000 35.5939 -45.0267 -15.6154 -45.0287 349.344 -12.6689 -15.6154 -12.6687 -242.168 GPRESSURE: 3045000 110.08 -150.752 -70.2107 -0.0797888 364.697 -30.7553 27.8615 44.1175 -205.033 PRESSAVG: 3045000 7.53469 -18.567 -17.4542 -18.567 -1.38391 17.7718 -17.4543 17.7718 -22.9298 GPRESSAVG: 3045000 7.47011 -18.8476 -17.2742 -18.649 -1.18383 17.347 -18.1435 17.9254 -23.0074 TIMING: 3045000 CPU: 7957.74, 0.00258308/step Wall: 7957.74, 0.00258308/step, 4.99037 hours remaining, 205.484375 MB of memory in use. ENERGY: 3045000 633.2073 1894.1869 1837.2125 118.1991 -213075.9171 18159.9916 0.0000 0.0000 34456.9382 -155976.1815 298.2964 -190433.1196 -155878.1362 298.3427 47.5899 89.9150 562243.7962 -5.5930 -5.5737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3045000 WRITING COORDINATES TO RESTART FILE AT STEP 3045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3046000 19.0932 67.8763 32.2126 67.8751 -333.314 1.23741 32.2128 1.23757 -3.07882 GPRESSURE: 3046000 -19.2614 51.5984 40.5498 59.1459 -234.097 -49.4981 10.0046 71.7722 51.2538 PRESSAVG: 3046000 -17.0902 13.3249 -4.88864 13.3249 -3.50569 2.04938 -4.88864 2.04933 14.8877 GPRESSAVG: 3046000 -17.0416 13.4269 -4.80789 13.326 -3.45561 2.38827 -4.24651 1.9165 14.66 TIMING: 3046000 CPU: 7960.35, 0.00260604/step Wall: 7960.35, 0.00260604/step, 5.034 hours remaining, 205.484375 MB of memory in use. ENERGY: 3046000 661.4179 1822.4360 1868.0380 108.4854 -213196.5561 18072.3215 0.0000 0.0000 34578.4293 -156085.4278 299.3481 -190663.8572 -155987.6393 298.6325 -105.7665 -67.3682 561209.1748 -1.9027 -1.9458 PRESSURE: 3047000 128.676 -42.7242 -11.6355 -42.7249 -75.9594 47.4555 -11.6358 47.4548 -127.367 GPRESSURE: 3047000 164.02 -47.503 -66.3449 -37.8591 -36.7141 52.5307 7.87651 35.7566 -90.1152 PRESSAVG: 3047000 -12.679 21.3206 5.91984 21.3206 11.1232 -14.6606 5.91983 -14.6606 -6.81217 GPRESSAVG: 3047000 -12.9476 21.1749 5.66386 21.4736 11.2935 -14.8579 5.65062 -14.5695 -6.75252 TIMING: 3047000 CPU: 7962.9, 0.00255622/step Wall: 7962.9, 0.00255622/step, 4.93706 hours remaining, 205.484375 MB of memory in use. ENERGY: 3047000 643.4990 1916.7269 1851.1798 110.3733 -213276.5683 18210.4459 0.0000 0.0000 34408.9743 -156135.3690 297.8811 -190544.3434 -156038.8611 297.9964 -24.8836 12.3969 560953.4117 -2.7893 -2.8022 PRESSURE: 3048000 -3.22221 7.0479 -35.9312 7.04856 -366.728 -131.591 -35.9309 -131.591 -268.78 GPRESSURE: 3048000 8.0141 0.919896 -43.2259 -14.4037 -294.628 -53.3423 -32.517 -167.637 -256.312 PRESSAVG: 3048000 -9.85974 -20.4247 -6.28297 -20.4247 31.8797 -23.8058 -6.28296 -23.8058 -21.7848 GPRESSAVG: 3048000 -9.78333 -20.1395 -6.13386 -20.9017 31.8719 -23.6404 -6.28032 -23.716 -21.7813 TIMING: 3048000 CPU: 7965.46, 0.00255973/step Wall: 7965.46, 0.00255973/step, 4.94313 hours remaining, 205.484375 MB of memory in use. ENERGY: 3048000 643.3389 1876.8069 1832.7838 92.2799 -213218.7528 18014.6077 0.0000 0.0000 34378.7956 -156380.1400 297.6199 -190758.9356 -156285.4502 298.0061 -212.9102 -180.9751 562517.7128 0.0784 0.1024 LDB: ============= START OF LOAD BALANCING ============== 7969.48 LDB: ============== END OF LOAD BALANCING =============== 7969.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7969.48 LDB: ============= START OF LOAD BALANCING ============== 7969.74 LDB: Largest compute 5786 load 0.024555 is 20.5% of average load 0.119631 LDB: Average compute 0.001356 is 1.1% of average load 0.119631 LDB: TIME 7969.74 LOAD: AVG 0.119631 MAX 0.166506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.957 MB LDB: TIME 7969.75 LOAD: AVG 0.119631 MAX 0.166506 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: TIME 7969.75 LOAD: AVG 0.119631 MAX 0.166506 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: ============== END OF LOAD BALANCING =============== 7969.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7969.75 PRESSURE: 3049000 -268.926 -33.4267 -28.6255 -33.4277 -462.116 26.3687 -28.6263 26.3688 -169.222 GPRESSURE: 3049000 -192.917 -82.5202 -69.1823 -13.8872 -370.167 1.33878 -6.58024 56.1943 -225.37 PRESSAVG: 3049000 3.69799 7.24957 6.57933 7.24954 11.3128 18.8135 6.57933 18.8134 1.89721 GPRESSAVG: 3049000 3.85062 7.18339 6.68996 7.32538 11.0431 18.7063 6.81353 18.7309 1.72182 TIMING: 3049000 CPU: 7968.04, 0.0025758/step Wall: 7968.04, 0.0025758/step, 4.97344 hours remaining, 204.519531 MB of memory in use. ENERGY: 3049000 653.4801 1939.9098 1837.3401 122.6380 -213057.6119 17982.0589 0.0000 0.0000 34574.4727 -155947.7123 299.3139 -190522.1850 -155848.8322 298.3944 -300.0878 -262.8180 563127.2839 5.6360 5.5385 PRESSURE: 3050000 -107.785 122.331 -109.628 122.331 -35.2019 58.8993 -109.628 58.9004 109.534 GPRESSURE: 3050000 -68.8541 110.291 -71.5529 85.816 2.97204 82.6319 -87.6177 12.4644 129.95 PRESSAVG: 3050000 0.413766 -0.312258 -5.31553 -0.31228 23.9108 7.83518 -5.31553 7.83517 -14.5855 GPRESSAVG: 3050000 0.278127 -0.508011 -5.5494 0.0534497 23.8675 8.09859 -4.54543 8.08609 -14.4918 TIMING: 3050000 CPU: 7970.61, 0.00256831/step Wall: 7970.61, 0.00256831/step, 4.95827 hours remaining, 204.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3050000 622.3583 1919.6138 1876.2641 96.4432 -212878.5847 18012.1451 0.0000 0.0000 34430.1788 -155921.5813 298.0647 -190351.7601 -155824.5288 298.4725 -11.1508 21.3561 559909.6335 3.2464 3.2180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3050000 WRITING COORDINATES TO RESTART FILE AT STEP 3050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3051000 -103.77 -39.7481 -14.4529 -39.7481 -144.739 -177.726 -14.4528 -177.726 -194.651 GPRESSURE: 3051000 -77.4769 -90.9115 -21.9091 -19.0601 -100.925 -219.09 -31.9363 -156.13 -150.095 PRESSAVG: 3051000 -22.8451 -23.8967 21.3954 -23.8967 -26.6422 -1.31049 21.3954 -1.31047 42.11 GPRESSAVG: 3051000 -22.9531 -24.0002 21.8749 -24.2151 -26.5782 -1.66631 20.4178 -1.21444 42.1024 TIMING: 3051000 CPU: 7973.18, 0.0025687/step Wall: 7973.18, 0.0025687/step, 4.9583 hours remaining, 204.722656 MB of memory in use. ENERGY: 3051000 647.2471 1851.1601 1839.6118 107.5165 -212604.0392 18024.7984 0.0000 0.0000 34620.1587 -155513.5466 299.7094 -190133.7052 -155409.0530 299.0735 -147.7200 -109.4990 562715.6268 -2.4591 -2.4763 PRESSURE: 3052000 -199.673 98.7414 -74.2892 98.7425 -55.3789 9.29242 -74.2893 9.29256 -106.125 GPRESSURE: 3052000 -187.041 132.002 66.2882 66.028 -15.7702 -10.1258 -81.5124 52.8434 -67.5046 PRESSAVG: 3052000 18.0993 -17.3186 -4.44262 -17.3186 -22.3011 20.9367 -4.44261 20.9368 -4.54941 GPRESSAVG: 3052000 18.143 -17.0473 -4.48591 -17.1005 -22.4137 20.9087 -4.0207 20.8707 -4.56734 TIMING: 3052000 CPU: 7975.73, 0.00255784/step Wall: 7975.73, 0.00255784/step, 4.93664 hours remaining, 204.722656 MB of memory in use. ENERGY: 3052000 662.4879 1868.6762 1849.7369 119.8236 -212738.9599 17892.2667 0.0000 0.0000 34870.8950 -155475.0734 301.8800 -190345.9685 -155378.4950 299.4710 -120.3921 -90.1054 561681.5148 -2.9171 -2.9460 LDB: ============= START OF LOAD BALANCING ============== 7979.75 LDB: ============== END OF LOAD BALANCING =============== 7979.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7979.75 LDB: ============= START OF LOAD BALANCING ============== 7980.01 LDB: Largest compute 5786 load 0.023001 is 19.2% of average load 0.119662 LDB: Average compute 0.001351 is 1.1% of average load 0.119662 LDB: TIME 7980.01 LOAD: AVG 0.119662 MAX 0.165087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 7980.01 LOAD: AVG 0.119662 MAX 0.165087 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.777 MB LDB: TIME 7980.01 LOAD: AVG 0.119662 MAX 0.165087 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7980.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7980.02 PRESSURE: 3053000 -311.749 -31.443 -68.2562 -31.4426 -254.919 113.115 -68.2554 113.115 89.9967 GPRESSURE: 3053000 -254.743 -63.3192 20.0933 -2.15487 -219.616 159.827 -148.846 61.0688 99.2843 PRESSAVG: 3053000 16.5218 -36.8878 -2.25223 -36.8878 25.922 -7.7386 -2.25223 -7.73865 -13.1015 GPRESSAVG: 3053000 16.296 -37.3142 -2.31221 -36.5232 25.7423 -7.64723 -2.37348 -8.26604 -13.0274 TIMING: 3053000 CPU: 7978.31, 0.00257327/step Wall: 7978.31, 0.00257327/step, 4.9657 hours remaining, 205.101562 MB of memory in use. ENERGY: 3053000 643.8415 1879.7249 1869.4889 106.8740 -212847.8483 17927.6679 0.0000 0.0000 34899.5774 -155520.6737 302.1283 -190420.2511 -155423.3631 300.6424 -158.8903 -125.0250 562002.0534 9.7807 9.6703 PRESSURE: 3054000 -39.9137 -68.433 185.625 -68.4334 144.544 -125.057 185.624 -125.055 160.441 GPRESSURE: 3054000 -3.44531 -71.35 150.214 -9.77621 138.508 -94.0545 181.308 7.13905 234.229 PRESSAVG: 3054000 -32.0765 15.7578 -16.5469 15.7578 24.7923 2.64027 -16.5468 2.64027 16.9219 GPRESSAVG: 3054000 -32.0027 16.2286 -16.6781 15.5318 24.6586 2.45535 -16.5627 2.74029 16.8145 TIMING: 3054000 CPU: 7980.87, 0.00256251/step Wall: 7980.87, 0.00256251/step, 4.94422 hours remaining, 205.101562 MB of memory in use. ENERGY: 3054000 616.5991 1851.4598 1826.6119 105.3716 -212725.3375 18273.7481 0.0000 0.0000 34396.5566 -155654.9903 297.7736 -190051.5469 -155560.3697 299.3397 88.3571 123.0971 563132.6153 3.2126 3.1568 PRESSURE: 3055000 -19.9888 8.05488 -69.1381 8.05457 -32.3833 -15.1594 -69.1379 -15.1598 3.4693 GPRESSURE: 3055000 -8.65475 -42.6434 28.3947 34.4227 44.4647 -53.2116 -64.6868 -15.7328 21.9907 PRESSAVG: 3055000 -13.5632 -23.4533 15.9031 -23.4533 -8.51709 16.8477 15.9031 16.8477 20.1978 GPRESSAVG: 3055000 -13.603 -23.6453 15.8215 -23.552 -8.69459 17.0183 16.5643 16.7174 20.4354 TIMING: 3055000 CPU: 7983.43, 0.00255727/step Wall: 7983.43, 0.00255727/step, 4.9334 hours remaining, 205.101562 MB of memory in use. ENERGY: 3055000 672.7911 1790.7951 1838.8905 113.1635 -213374.3248 18438.8494 0.0000 0.0000 34554.8331 -155965.0022 299.1438 -190519.8353 -155864.9718 298.6694 -16.3009 19.2669 560592.8366 -0.6275 -0.6207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3055000 WRITING VELOCITIES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3055000 WRITING COORDINATES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3056000 -51.1748 49.5151 -32.1143 49.5151 116.891 -149.338 -32.1141 -149.339 114.886 GPRESSURE: 3056000 11.2282 4.46826 34.1199 36.4089 151.346 -92.9395 -71.7962 -229.257 118.574 PRESSAVG: 3056000 4.41711 8.73554 9.17838 8.73555 -34.3794 -1.81803 9.17837 -1.818 16.1665 GPRESSAVG: 3056000 4.30359 8.30517 10.0001 9.03899 -34.0816 -1.60116 8.58078 -2.12996 15.8853 TIMING: 3056000 CPU: 7987.51, 0.00408766/step Wall: 7987.51, 0.00408766/step, 7.88464 hours remaining, 205.101562 MB of memory in use. ENERGY: 3056000 613.5927 1945.6170 1823.0690 100.3505 -213067.6060 18306.2830 0.0000 0.0000 34653.2226 -155625.4713 299.9956 -190278.6939 -155526.8087 299.1018 60.2008 93.7158 562892.6771 -4.5986 -4.6309 LDB: ============= START OF LOAD BALANCING ============== 7991.54 LDB: ============== END OF LOAD BALANCING =============== 7991.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7991.54 LDB: ============= START OF LOAD BALANCING ============== 7991.79 LDB: Largest compute 5786 load 0.023831 is 19.9% of average load 0.119640 LDB: Average compute 0.001363 is 1.1% of average load 0.119640 LDB: TIME 7991.8 LOAD: AVG 0.11964 MAX 0.164465 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.641 MB LDB: TIME 7991.8 LOAD: AVG 0.11964 MAX 0.164465 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.711 MB LDB: TIME 7991.8 LOAD: AVG 0.11964 MAX 0.164465 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.711 MB LDB: ============== END OF LOAD BALANCING =============== 7991.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7991.8 PRESSURE: 3057000 -124.506 -111.05 -42.5305 -111.048 -244.603 -68.732 -42.5295 -68.7305 -40.2207 GPRESSURE: 3057000 -109.765 -135.86 8.54736 -105.957 -185.513 -80.6529 -77.5183 -77.6832 -17.0387 PRESSAVG: 3057000 11.8787 32.2872 14.0179 32.2872 -9.68682 -37.8767 14.0179 -37.8767 13.1044 GPRESSAVG: 3057000 11.6311 32.7509 12.7699 31.4519 -9.56441 -38.2871 14.5563 -37.6483 13.2621 TIMING: 3057000 CPU: 7990.09, 0.00257622/step Wall: 7990.09, 0.00257622/step, 4.96852 hours remaining, 204.898438 MB of memory in use. ENERGY: 3057000 669.7462 1851.2679 1857.3304 109.9483 -212839.0912 18048.1909 0.0000 0.0000 34640.4470 -155662.1605 299.8850 -190302.6075 -155561.4574 298.8048 -136.4431 -104.1056 563306.0774 5.0988 5.1096 PRESSURE: 3058000 -194.473 128.15 -41.8645 128.15 42.1843 -109.806 -41.8642 -109.806 248.809 GPRESSURE: 3058000 -136.905 150.428 -36.8388 173.855 87.2805 -147.667 -58.9533 -77.4286 246.318 PRESSAVG: 3058000 -3.50406 -36.7447 28.8138 -36.7447 19.1606 -28.0071 28.8138 -28.0071 -18.3801 GPRESSAVG: 3058000 -3.59827 -37.2277 29.5636 -35.8874 19.288 -27.8094 28.373 -28.3468 -18.3891 TIMING: 3058000 CPU: 7992.64, 0.00255175/step Wall: 7992.64, 0.00255175/step, 4.92063 hours remaining, 204.898438 MB of memory in use. ENERGY: 3058000 654.7568 1902.1648 1832.8410 103.0581 -213266.1107 18188.6953 0.0000 0.0000 34605.5477 -155979.0469 299.5829 -190584.5946 -155883.2256 299.1187 32.1734 65.5644 560947.2396 -0.9078 -0.8998 PRESSURE: 3059000 -30.663 37.6011 209.367 37.6026 78.4085 81.6687 209.365 81.6678 -108.963 GPRESSURE: 3059000 4.82203 -8.66058 107.009 67.7374 114.845 115.854 258.895 23.0296 -92.0001 PRESSAVG: 3059000 17.9876 8.46928 10.6511 8.4693 0.194226 -17.17 10.6511 -17.1701 -9.22747 GPRESSAVG: 3059000 17.8949 8.514 10.4397 8.33737 0.140032 -17.054 10.3162 -16.8891 -9.36068 TIMING: 3059000 CPU: 7995.2, 0.00256099/step Wall: 7995.2, 0.00256099/step, 4.93774 hours remaining, 204.898438 MB of memory in use. ENERGY: 3059000 635.1454 1876.5263 1846.2411 109.4001 -213159.1802 18233.0495 0.0000 0.0000 34560.5819 -155898.2360 299.1936 -190458.8179 -155806.0145 298.7749 -20.4059 9.2222 561979.9063 2.9848 2.8914 PRESSURE: 3060000 31.6169 -9.15789 -95.6479 -9.15872 268.629 -71.3303 -95.6473 -71.3304 -141.598 GPRESSURE: 3060000 60.4094 -116.249 93.7181 31.5137 322.827 -117.854 -165.368 26.884 -132.39 PRESSAVG: 3060000 -1.95155 22.5434 13.0791 22.5435 -0.535505 20.8416 13.0791 20.8415 -11.6632 GPRESSAVG: 3060000 -1.68979 22.9404 13.1707 22.2685 -0.709873 20.7348 13.3195 21.0933 -11.6101 TIMING: 3060000 CPU: 7997.77, 0.00256779/step Wall: 7997.77, 0.00256779/step, 4.95014 hours remaining, 204.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060000 674.1515 1866.6110 1851.1130 123.7346 -212931.9730 18425.7386 0.0000 0.0000 34337.5766 -155653.0477 297.2630 -189990.6243 -155564.0516 298.8045 52.8825 83.6158 563147.4777 -4.7168 -4.6699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3060000 WRITING COORDINATES TO RESTART FILE AT STEP 3060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8001.83 LDB: ============== END OF LOAD BALANCING =============== 8001.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8001.83 LDB: ============= START OF LOAD BALANCING ============== 8002.09 LDB: Largest compute 5786 load 0.022735 is 19.0% of average load 0.119633 LDB: Average compute 0.001366 is 1.1% of average load 0.119633 LDB: TIME 8002.09 LOAD: AVG 0.119633 MAX 0.163694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.285 MB LDB: TIME 8002.09 LOAD: AVG 0.119633 MAX 0.163694 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.422 MB LDB: TIME 8002.09 LOAD: AVG 0.119633 MAX 0.163694 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.422 MB LDB: ============== END OF LOAD BALANCING =============== 8002.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8002.1 PRESSURE: 3061000 114.166 180.769 23.533 180.769 92.0209 -7.67663 23.5328 -7.67523 170.265 GPRESSURE: 3061000 156.631 114.627 31.3301 217.238 142.607 6.21182 -89.4274 -3.10918 177.232 PRESSAVG: 3061000 12.4459 -13.7606 -13.0459 -13.7606 17.7394 2.52925 -13.0459 2.52932 -18.9904 GPRESSAVG: 3061000 12.1712 -13.1658 -12.8218 -13.6097 17.9544 2.37552 -12.8494 1.96129 -19.0066 TIMING: 3061000 CPU: 8000.39, 0.00261472/step Wall: 8000.39, 0.00261472/step, 5.03987 hours remaining, 206.453125 MB of memory in use. ENERGY: 3061000 612.8883 1851.6276 1862.7853 103.9696 -213194.0249 18515.4347 0.0000 0.0000 34656.9025 -155590.4169 300.0275 -190247.3194 -155488.3728 299.0556 125.4838 158.8235 562753.3572 3.7316 3.7063 PRESSURE: 3062000 158.701 -34.067 187.535 -34.0662 -39.3126 -134.602 187.535 -134.603 199.386 GPRESSURE: 3062000 136.551 -93.6152 205.478 43.4789 53.7326 -146.831 239.347 -181.008 230.985 PRESSAVG: 3062000 -39.9683 -6.67818 26.4974 -6.67816 33.5664 -26.8699 26.4974 -26.87 13.7177 GPRESSAVG: 3062000 -40.053 -6.84443 26.2818 -6.4708 33.7462 -26.4828 26.379 -26.5452 13.5422 TIMING: 3062000 CPU: 8002.95, 0.00256528/step Wall: 8002.95, 0.00256528/step, 4.94386 hours remaining, 206.453125 MB of memory in use. ENERGY: 3062000 620.5269 1916.9279 1826.8509 112.1122 -212870.9753 18322.1888 0.0000 0.0000 34463.0253 -155609.3433 298.3491 -190072.3686 -155516.0025 299.9530 106.2582 140.4227 562767.3341 2.4386 2.4118 PRESSURE: 3063000 10.6098 90.0113 68.6691 90.0114 -244.902 110.833 68.6699 110.832 275.713 GPRESSURE: 3063000 9.74675 10.9768 154.964 190.157 -141.497 -0.278403 17.4254 93.4569 266.147 PRESSAVG: 3063000 -27.5963 -2.49287 12.23 -2.4929 -2.1959 -12.708 12.23 -12.708 41.5044 GPRESSAVG: 3063000 -27.4463 -2.75962 12.1904 -2.23593 -2.20115 -12.6338 12.4783 -13.1444 41.4562 TIMING: 3063000 CPU: 8005.52, 0.00257043/step Wall: 8005.52, 0.00257043/step, 4.95307 hours remaining, 206.453125 MB of memory in use. ENERGY: 3063000 674.2704 1913.3884 1855.1511 105.7641 -212910.9667 18173.4898 0.0000 0.0000 34343.5443 -155845.3586 297.3147 -190188.9029 -155760.1035 299.5103 13.8069 44.7988 562382.2106 3.9041 3.9362 PRESSURE: 3064000 223.069 96.4055 -75.5996 96.4058 -238.04 -32.3101 -75.5995 -32.3096 75.0904 GPRESSURE: 3064000 189.718 23.5102 -70.8286 156.489 -172.405 -12.8565 -56.8423 -5.10205 136.487 PRESSAVG: 3064000 11.4935 31.4116 -4.37421 31.4116 -2.23138 5.66563 -4.3742 5.66565 -8.05945 GPRESSAVG: 3064000 11.2306 31.7092 -4.309 31.5101 -2.24157 5.67366 -4.54538 6.11219 -7.61794 TIMING: 3064000 CPU: 8008.08, 0.00255918/step Wall: 8008.08, 0.00255918/step, 4.93068 hours remaining, 206.453125 MB of memory in use. ENERGY: 3064000 627.2079 1896.6629 1860.9883 108.0553 -212884.5736 18099.3723 0.0000 0.0000 34511.0755 -155781.2115 298.7650 -190292.2870 -155689.5642 298.9149 20.0398 51.2664 561729.5054 0.4009 0.4570 LDB: ============= START OF LOAD BALANCING ============== 8012.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8012.1 LDB: =============== DONE WITH MIGRATION ================ 8012.1 LDB: ============= START OF LOAD BALANCING ============== 8012.36 LDB: Largest compute 5786 load 0.024284 is 20.3% of average load 0.119604 LDB: Average compute 0.001369 is 1.1% of average load 0.119604 LDB: TIME 8012.36 LOAD: AVG 0.119604 MAX 0.162364 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 8012.36 LOAD: AVG 0.119604 MAX 0.162364 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: TIME 8012.36 LOAD: AVG 0.119604 MAX 0.162364 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8012.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8012.37 PRESSURE: 3065000 -280.745 -14.9577 -167.425 -14.957 -163.605 -25.239 -167.425 -25.2388 -67.7678 GPRESSURE: 3065000 -247.992 -4.26832 -155.576 17.8557 -72.078 -34.1991 -133.356 33.2888 -91.6258 PRESSAVG: 3065000 -26.622 -6.29256 -27.5967 -6.29254 1.78791 -21.0857 -27.5967 -21.0856 30.2859 GPRESSAVG: 3065000 -26.4687 -6.43937 -27.8466 -6.27767 1.73349 -21.0947 -27.1678 -21.0913 30.0495 TIMING: 3065000 CPU: 8010.66, 0.00257674/step Wall: 8010.66, 0.00257674/step, 4.9638 hours remaining, 205.429688 MB of memory in use. ENERGY: 3065000 626.0134 1851.0379 1845.6637 105.3979 -212637.5605 17833.1832 0.0000 0.0000 34618.6649 -155757.5994 299.6964 -190376.2643 -155657.9242 298.6441 -170.7061 -137.2319 563322.0469 1.8173 1.7714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3065000 WRITING COORDINATES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3066000 79.3242 -65.2993 -177.579 -65.2993 -148.992 61.2822 -177.579 61.2826 -44.6756 GPRESSURE: 3066000 97.2841 -1.88884 -134.222 -82.3144 -107.845 96.7095 -155.939 85.1049 -14.1486 PRESSAVG: 3066000 -20.4969 2.42924 17.1077 2.42926 7.92662 17.8649 17.1076 17.8649 22.52 GPRESSAVG: 3066000 -20.6536 2.71465 17.3971 2.16022 7.69517 17.8675 16.8162 17.6531 22.7844 TIMING: 3066000 CPU: 8013.47, 0.00281281/step Wall: 8013.47, 0.00281281/step, 5.41778 hours remaining, 205.429688 MB of memory in use. ENERGY: 3066000 628.4941 1850.5205 1825.1172 103.8125 -212935.9876 18088.1495 0.0000 0.0000 34546.8948 -155892.9990 299.0751 -190439.8938 -155791.3781 298.5402 -38.1144 -8.2365 562891.8118 3.3166 3.2753 PRESSURE: 3067000 -112.78 51.8802 218.005 51.8799 -194.679 37.1265 218.004 37.1269 34.8579 GPRESSURE: 3067000 -45.3531 -2.93653 231.528 120.213 -172.049 42.8911 254.804 149.555 33.8146 PRESSAVG: 3067000 -35.9151 28.4411 -29.8618 28.4411 16.076 27.5984 -29.8618 27.5984 7.10638 GPRESSAVG: 3067000 -35.7653 28.2116 -30.1446 28.3057 16.298 27.3541 -29.7724 27.852 6.86407 TIMING: 3067000 CPU: 8016.03, 0.00255662/step Wall: 8016.03, 0.00255662/step, 4.92362 hours remaining, 205.429688 MB of memory in use. ENERGY: 3067000 613.8734 1850.1868 1827.7037 108.5842 -212431.6882 17965.0751 0.0000 0.0000 34548.5964 -155517.6685 299.0899 -190066.2649 -155424.1036 299.4422 -90.8673 -61.1958 563836.2236 -4.2442 -4.2011 PRESSURE: 3068000 145.419 -55.0757 49.0996 -55.0756 94.2699 73.3131 49.1 73.3131 -13.6877 GPRESSURE: 3068000 168.083 -80.0641 10.652 -53.3892 127.561 107.244 7.2306 9.59703 15.4433 PRESSAVG: 3068000 -9.30501 4.88994 9.90726 4.88992 -4.8072 14.9613 9.90725 14.9612 18.111 GPRESSAVG: 3068000 -9.16302 5.08319 9.79518 4.7403 -4.9752 15.1929 9.6173 14.8092 18.228 TIMING: 3068000 CPU: 8018.59, 0.00256245/step Wall: 8018.59, 0.00256245/step, 4.93414 hours remaining, 205.429688 MB of memory in use. ENERGY: 3068000 652.0818 1843.5964 1852.4003 106.2227 -213210.2782 18356.2178 0.0000 0.0000 34427.6058 -155972.1534 298.0424 -190399.7593 -155878.1730 298.7711 75.3337 103.6959 562471.1429 1.3329 1.3633 LDB: ============= START OF LOAD BALANCING ============== 8022.61 LDB: ============== END OF LOAD BALANCING =============== 8022.61 LDB: =============== DONE WITH MIGRATION ================ 8022.61 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8022.87 LDB: Largest compute 5786 load 0.023801 is 19.9% of average load 0.119663 LDB: Average compute 0.001360 is 1.1% of average load 0.119663 LDB: TIME 8022.87 LOAD: AVG 0.119663 MAX 0.165344 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.863 MB LDB: TIME 8022.87 LOAD: AVG 0.119663 MAX 0.165344 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.977 MB LDB: TIME 8022.87 LOAD: AVG 0.119663 MAX 0.165344 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8022.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8022.88 PRESSURE: 3069000 -53.7624 97.1705 -5.87018 97.1699 -73.6457 -59.4565 -5.87152 -59.457 -56.0697 GPRESSURE: 3069000 -6.92779 105.369 47.1227 80.754 -47.5909 -68.8476 -32.7526 45.314 -17.2368 PRESSAVG: 3069000 1.43833 -53.6482 3.8753 -53.6482 12.769 -11.1711 3.8753 -11.171 -7.38545 GPRESSAVG: 3069000 1.23807 -53.7485 3.98161 -53.6465 12.8757 -10.9766 4.05951 -11.3703 -7.27666 TIMING: 3069000 CPU: 8021.17, 0.00258091/step Wall: 8021.17, 0.00258091/step, 4.96898 hours remaining, 205.871094 MB of memory in use. ENERGY: 3069000 614.8229 1903.1657 1842.6714 104.1056 -212991.2538 18058.2705 0.0000 0.0000 34722.6485 -155745.5693 300.5966 -190468.2177 -155655.4508 298.7962 -61.1593 -23.9185 562971.3703 2.2740 2.2790 PRESSURE: 3070000 55.8575 37.1582 -104.617 37.1599 -315.343 -68.5231 -104.618 -68.5243 -8.2436 GPRESSURE: 3070000 78.253 145.131 -61.5827 48.2889 -245.431 -101.062 -195.413 8.39936 -9.11301 PRESSAVG: 3070000 -11.2467 22 -18.9555 22 -34.8197 11.617 -18.9555 11.617 40.5887 GPRESSAVG: 3070000 -11.2636 22.0184 -18.9509 22.3179 -34.8565 11.8735 -19.361 11.6963 40.6624 TIMING: 3070000 CPU: 8023.73, 0.00256284/step Wall: 8023.73, 0.00256284/step, 4.93347 hours remaining, 205.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070000 651.1482 1863.6918 1820.3723 125.4271 -213091.2496 18086.3440 0.0000 0.0000 34535.3419 -156008.9242 298.9751 -190544.2661 -155910.6033 298.7482 -89.2430 -58.7636 562971.8059 -1.8259 -1.8192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3070000 WRITING COORDINATES TO RESTART FILE AT STEP 3070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3071000 -297.033 -3.0724 122.101 -3.07368 -265.691 -9.85753 122.102 -9.85695 -265.223 GPRESSURE: 3071000 -296.055 119.581 51.9429 -120.165 -173.578 -17.6813 67.4659 -33.6443 -260.49 PRESSAVG: 3071000 -40.2898 -35.1423 -6.68588 -35.1424 11.7653 -1.78567 -6.68588 -1.7857 20.2388 GPRESSAVG: 3071000 -40.0713 -35.3921 -6.82691 -35.6148 11.6245 -2.34221 -6.32794 -2.27742 20.1492 TIMING: 3071000 CPU: 8026.68, 0.00294298/step Wall: 8026.68, 0.00294298/step, 5.66443 hours remaining, 206.199219 MB of memory in use. ENERGY: 3071000 642.4386 1900.5317 1853.6381 118.8626 -212776.7610 17896.1370 0.0000 0.0000 34262.5008 -156102.6523 296.6131 -190365.1531 -156000.3457 298.8014 -275.9822 -243.3746 563544.7064 -2.7619 -2.7659 PRESSURE: 3072000 69.668 -31.0721 -59.3723 -31.0728 -20.5527 92.7563 -59.3721 92.7583 -68.5785 GPRESSURE: 3072000 93.0352 -75.731 12.9849 -106.772 27.4849 119.085 -70.6847 126.304 -38.4204 PRESSAVG: 3072000 27.4389 8.73654 19.1415 8.73653 13.427 7.59162 19.1415 7.59162 -32.8902 GPRESSAVG: 3072000 27.412 8.3536 18.9544 9.1588 13.3961 7.8818 19.2225 7.92237 -32.7066 TIMING: 3072000 CPU: 8029.24, 0.00256749/step Wall: 8029.24, 0.00256749/step, 4.94098 hours remaining, 206.199219 MB of memory in use. ENERGY: 3072000 637.6171 1872.3403 1886.7812 121.6805 -213095.4663 18337.2892 0.0000 0.0000 34442.1527 -155797.6053 298.1684 -190239.7580 -155703.2829 298.8287 -6.4878 27.3666 560909.6250 2.6586 2.7005 LDB: ============= START OF LOAD BALANCING ============== 8033.26 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8033.26 LDB: =============== DONE WITH MIGRATION ================ 8033.26 LDB: ============= START OF LOAD BALANCING ============== 8033.52 LDB: Largest compute 5786 load 0.023485 is 19.6% of average load 0.119544 LDB: Average compute 0.001367 is 1.1% of average load 0.119544 LDB: TIME 8033.52 LOAD: AVG 0.119544 MAX 0.165412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.387 MB LDB: TIME 8033.52 LOAD: AVG 0.119544 MAX 0.165412 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.387 MB LDB: TIME 8033.52 LOAD: AVG 0.119544 MAX 0.165412 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8033.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8033.53 PRESSURE: 3073000 123.169 -75.8715 88.1905 -75.8711 239.857 -220.788 88.1891 -220.786 83.8941 GPRESSURE: 3073000 141.464 -5.93836 33.818 -135.481 248.16 -188.229 149.627 -134.453 154.231 PRESSAVG: 3073000 4.11927 5.07309 -4.03907 5.07306 -29.2222 -4.48535 -4.03905 -4.48538 31.2296 GPRESSAVG: 3073000 4.03022 5.37205 -4.29948 4.98399 -29.0324 -4.28137 -3.91794 -4.55513 30.892 TIMING: 3073000 CPU: 8031.82, 0.00257197/step Wall: 8031.82, 0.00257197/step, 4.9489 hours remaining, 206.386719 MB of memory in use. ENERGY: 3073000 646.7434 1864.7584 1867.3294 103.2298 -213004.6505 18367.6419 0.0000 0.0000 34427.8503 -155727.0975 298.0445 -190154.9477 -155637.9803 299.0250 148.9733 181.2851 562217.4777 2.0422 1.9633 PRESSURE: 3074000 -125.106 -126.236 170.499 -126.237 -161.832 -123.56 170.499 -123.56 10.3533 GPRESSURE: 3074000 -65.0838 -51.27 203.076 -123.893 -146.014 -107.518 152.502 -150.29 37.0301 PRESSAVG: 3074000 27.4391 -16.8715 24.3223 -16.8715 -26.7302 -0.215135 24.3222 -0.215137 16.5848 GPRESSAVG: 3074000 27.3669 -16.8851 24.5825 -16.3494 -26.5429 -0.472063 24.589 -0.028968 16.764 TIMING: 3074000 CPU: 8034.38, 0.00256456/step Wall: 8034.38, 0.00256456/step, 4.93393 hours remaining, 206.531250 MB of memory in use. ENERGY: 3074000 638.2557 1878.5608 1865.1571 104.4181 -212939.1758 18055.6616 0.0000 0.0000 34636.4715 -155760.6511 299.8506 -190397.1226 -155661.8618 299.5531 -92.1950 -58.0227 563775.9588 5.7646 5.8627 PRESSURE: 3075000 145.506 -84.674 131.034 -84.6744 42.2327 -0.0337254 131.034 -0.0338917 -14.9347 GPRESSURE: 3075000 195.359 -18.5362 140.249 -139.014 35.416 62.2087 180.694 -52.8262 45.8938 PRESSAVG: 3075000 16.3681 16.8305 -4.81388 16.8305 3.72853 24.4061 -4.81392 24.4061 -22.1802 GPRESSAVG: 3075000 16.3127 16.961 -4.52308 16.3354 3.7997 24.1575 -5.33072 24.5079 -22.1537 TIMING: 3075000 CPU: 8036.95, 0.0025676/step Wall: 8036.95, 0.0025676/step, 4.93906 hours remaining, 206.531250 MB of memory in use. ENERGY: 3075000 653.5753 1881.7394 1832.5002 102.0700 -213122.4491 18137.2240 0.0000 0.0000 34559.1961 -155956.1441 299.1816 -190515.3401 -155858.6649 299.0947 57.6013 92.2229 559970.8910 -0.6945 -0.6804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3075000 WRITING COORDINATES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3076000 83.1663 26.1827 144.672 26.1831 10.9874 24.6237 144.672 24.624 87.7477 GPRESSURE: 3076000 130.158 -74.8676 132.655 144.453 6.36092 80.7566 210.757 13.8775 134.814 PRESSAVG: 3076000 11.4977 21.0796 5.81837 21.0796 0.476966 -34.4628 5.81841 -34.4628 -25.9817 GPRESSAVG: 3076000 11.4336 21.1512 5.47093 20.7382 0.179864 -34.5664 5.92882 -34.3832 -25.94 TIMING: 3076000 CPU: 8039.59, 0.00263815/step Wall: 8039.59, 0.00263815/step, 5.07404 hours remaining, 206.531250 MB of memory in use. ENERGY: 3076000 624.8592 1884.1329 1825.9720 108.9032 -212571.6383 18064.1457 0.0000 0.0000 34671.1666 -155392.4588 300.1510 -190063.6254 -155294.1716 299.6626 60.6338 90.4444 562269.4542 -4.6690 -4.7755 LDB: ============= START OF LOAD BALANCING ============== 8043.61 LDB: ============== END OF LOAD BALANCING =============== 8043.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8043.61 LDB: ============= START OF LOAD BALANCING ============== 8043.87 LDB: Largest compute 5785 load 0.022831 is 19.1% of average load 0.119638 LDB: Average compute 0.001363 is 1.1% of average load 0.119638 LDB: TIME 8043.87 LOAD: AVG 0.119638 MAX 0.165767 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 8043.87 LOAD: AVG 0.119638 MAX 0.165767 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.875 MB LDB: TIME 8043.87 LOAD: AVG 0.119638 MAX 0.165767 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.875 MB LDB: ============== END OF LOAD BALANCING =============== 8043.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8043.88 PRESSURE: 3077000 -250.695 -154.174 49.2671 -154.173 75.1088 -54.9562 49.2676 -54.9552 -229.355 GPRESSURE: 3077000 -159.747 -174.982 55.3139 -160.699 68.7014 -21.7745 8.56857 -105.589 -210.866 PRESSAVG: 3077000 39.895 -5.52224 16.5774 -5.52224 -4.1298 6.44094 16.5774 6.44091 -20.2361 GPRESSAVG: 3077000 39.9496 -5.57178 16.7341 -5.27484 -4.04919 6.5674 16.9276 6.01648 -20.4295 TIMING: 3077000 CPU: 8042.16, 0.00257296/step Wall: 8042.16, 0.00257296/step, 4.94794 hours remaining, 204.386719 MB of memory in use. ENERGY: 3077000 634.9939 1843.6058 1827.4778 118.0364 -213055.4643 18081.9884 0.0000 0.0000 34629.7862 -155919.5758 299.7927 -190549.3620 -155822.0278 298.9961 -134.9805 -100.6375 560838.7150 5.1764 5.1570 PRESSURE: 3078000 -260.612 32.5241 140.118 32.5247 -361.823 2.15507 140.118 2.15632 -38.4178 GPRESSURE: 3078000 -242.508 56.906 45.4586 86.2931 -346.786 -48.7856 156.223 59.253 16.2711 PRESSAVG: 3078000 50.3249 24.1102 -0.801669 24.1102 -21.9865 17.9298 -0.801666 17.9298 -27.4801 GPRESSAVG: 3078000 50.2692 24.5409 -1.23912 23.9438 -22.0217 17.895 -0.630869 18.491 -27.3649 TIMING: 3078000 CPU: 8044.72, 0.00255753/step Wall: 8044.72, 0.00255753/step, 4.91756 hours remaining, 204.386719 MB of memory in use. ENERGY: 3078000 667.8570 1908.7133 1820.2006 96.8626 -212446.7301 17818.9837 0.0000 0.0000 34653.1546 -155480.9583 299.9950 -190134.1129 -155377.0212 299.1692 -220.2843 -191.0075 564158.5338 0.2861 0.2942 PRESSURE: 3079000 -37.9243 15.2271 -12.1081 15.2262 149.997 85.0267 -12.1077 85.0263 242.47 GPRESSURE: 3079000 -22.0784 62.5056 3.38966 -65.4616 184.322 147.629 -63.2825 118.254 288.134 PRESSAVG: 3079000 -39.8513 11.7318 -10.5244 11.7317 37.216 -21.1872 -10.5244 -21.1872 19.0895 GPRESSAVG: 3079000 -39.5998 11.2247 -10.7239 12.0536 36.8833 -21.2154 -10.2452 -22.2318 19.0412 TIMING: 3079000 CPU: 8047.27, 0.00255459/step Wall: 8047.27, 0.00255459/step, 4.91119 hours remaining, 204.386719 MB of memory in use. ENERGY: 3079000 665.0420 1891.2294 1835.4367 107.4748 -213001.6521 18388.9376 0.0000 0.0000 34655.0776 -155458.4539 300.0117 -190113.5315 -155372.1334 299.9931 118.1806 150.1261 561266.7550 5.4847 5.4416 PRESSURE: 3080000 1.99103 71.2131 2.44831 71.2136 105.325 -255.094 2.44724 -255.093 36.6773 GPRESSURE: 3080000 3.88282 115.479 12.8171 55.6118 170.248 -223.711 -6.40731 -269.053 69.2558 PRESSAVG: 3080000 -23.1586 -21.2053 -13.6328 -21.2053 34.7494 -21.3155 -13.6327 -21.3155 15.4731 GPRESSAVG: 3080000 -23.1696 -20.5031 -13.2449 -21.7611 34.9362 -21.358 -13.5181 -21.3151 15.4687 TIMING: 3080000 CPU: 8049.83, 0.0025597/step Wall: 8049.83, 0.0025597/step, 4.92032 hours remaining, 204.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080000 616.5104 1862.5333 1828.0936 111.4174 -212862.1506 18290.7448 0.0000 0.0000 34519.4620 -155633.3891 298.8376 -190152.8512 -155538.5748 299.3535 47.9979 81.1288 562294.3162 9.0213 9.0784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3080000 WRITING COORDINATES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8053.87 LDB: ============== END OF LOAD BALANCING =============== 8053.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8053.87 LDB: ============= START OF LOAD BALANCING ============== 8054.13 LDB: Largest compute 5786 load 0.024666 is 20.6% of average load 0.119618 LDB: Average compute 0.001359 is 1.1% of average load 0.119618 LDB: TIME 8054.13 LOAD: AVG 0.119618 MAX 0.168488 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 8054.13 LOAD: AVG 0.119618 MAX 0.168488 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: TIME 8054.13 LOAD: AVG 0.119618 MAX 0.168488 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: ============== END OF LOAD BALANCING =============== 8054.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8054.14 PRESSURE: 3081000 -98.5401 -144.93 -75.5978 -144.93 114.773 9.35607 -75.5976 9.35614 -22.2918 GPRESSURE: 3081000 -103.426 -188.124 39.6454 -134.757 172.127 29.0117 -168.447 -19.284 23.6537 PRESSAVG: 3081000 -21.2798 15.8869 -11.6528 15.8869 27.5351 -18.726 -11.6528 -18.7259 -3.08686 GPRESSAVG: 3081000 -21.4202 14.8289 -11.3715 16.4642 27.4677 -18.6739 -12.102 -18.8139 -2.66053 TIMING: 3081000 CPU: 8052.42, 0.00258767/step Wall: 8052.42, 0.00258767/step, 4.97336 hours remaining, 205.226562 MB of memory in use. ENERGY: 3081000 659.9213 1906.2542 1827.6156 111.5806 -213322.3215 18468.9431 0.0000 0.0000 34522.2679 -155825.7388 298.8619 -190348.0067 -155733.9086 298.9073 -2.0195 30.7849 563415.6948 1.0561 1.1290 PRESSURE: 3082000 -574.99 -33.8685 51.4052 -33.8677 -87.3209 -3.45105 51.4058 -3.45038 -156.161 GPRESSURE: 3082000 -494.292 -7.08959 91.8075 56.2002 -84.2881 9.70705 51.8997 22.8791 -136.226 PRESSAVG: 3082000 -21.806 -2.04109 6.55119 -2.04107 15.1925 5.95039 6.55118 5.95039 14.9325 GPRESSAVG: 3082000 -21.5979 -1.47586 6.15612 -1.89694 15.2879 5.70346 7.11139 6.21117 14.5814 TIMING: 3082000 CPU: 8054.98, 0.00255726/step Wall: 8054.98, 0.00255726/step, 4.9142 hours remaining, 205.429688 MB of memory in use. ENERGY: 3082000 687.7506 1889.1034 1824.7149 111.0336 -212840.3942 17804.1313 0.0000 0.0000 34672.2713 -155851.3891 300.1605 -190523.6604 -155757.7037 299.3727 -272.8243 -238.2685 562584.6023 2.7730 2.7571 PRESSURE: 3083000 -173.638 -24.6109 -112.902 -24.6117 -114.738 -35.3091 -112.903 -35.3097 99.5458 GPRESSURE: 3083000 -136.536 15.0599 -91.8107 56.5756 -60.6269 -19.3158 -122.676 5.87669 103.454 PRESSAVG: 3083000 -28.1258 24.53 -8.22942 24.5299 18.0308 -25.4607 -8.22942 -25.4607 15.7159 GPRESSAVG: 3083000 -28.0568 24.3898 -8.05822 24.2684 17.8181 -25.0969 -8.60984 -25.4023 15.7976 TIMING: 3083000 CPU: 8057.54, 0.00256193/step Wall: 8057.54, 0.00256193/step, 4.92246 hours remaining, 205.429688 MB of memory in use. ENERGY: 3083000 700.0760 1902.6860 1808.7804 106.3183 -213003.2781 18330.1391 0.0000 0.0000 34480.3045 -155674.9738 298.4986 -190155.2784 -155574.3397 299.4261 -62.9434 -31.2362 562880.6837 1.8736 1.8530 PRESSURE: 3084000 285.584 44.3677 -19.7852 44.3679 182.628 34.0522 -19.7845 34.0523 252.921 GPRESSURE: 3084000 304.807 89.1151 -7.77995 97.3159 215.348 0.000293152 -46.1166 48.4809 289.949 PRESSAVG: 3084000 -35.3503 -2.32572 19.5975 -2.3257 2.47631 21.0264 19.5975 21.0264 15.7273 GPRESSAVG: 3084000 -35.6889 -2.16753 19.7922 -2.65444 2.92389 20.3074 19.4863 21.5963 15.6793 TIMING: 3084000 CPU: 8060.1, 0.00256426/step Wall: 8060.1, 0.00256426/step, 4.92622 hours remaining, 205.429688 MB of memory in use. ENERGY: 3084000 639.6028 1912.8405 1788.1035 109.7366 -213147.4299 18330.4025 0.0000 0.0000 34711.9022 -155654.8417 300.5036 -190366.7439 -155564.4780 298.9632 240.3777 270.0342 562727.5827 -5.7156 -5.6952 LDB: ============= START OF LOAD BALANCING ============== 8064.12 LDB: ============== END OF LOAD BALANCING =============== 8064.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8064.12 LDB: ============= START OF LOAD BALANCING ============== 8064.38 LDB: Largest compute 5786 load 0.022882 is 19.1% of average load 0.119650 LDB: Average compute 0.001365 is 1.1% of average load 0.119650 LDB: TIME 8064.38 LOAD: AVG 0.11965 MAX 0.166401 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 8064.38 LOAD: AVG 0.11965 MAX 0.166401 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: TIME 8064.38 LOAD: AVG 0.11965 MAX 0.166401 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: ============== END OF LOAD BALANCING =============== 8064.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8064.39 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3085000 WRITING COORDINATES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3085000 -214.12 -23.1482 -58.9087 -23.1469 -238.513 42.1565 -58.9083 42.1567 -217.208 GPRESSURE: 3085000 -216.465 -20.5922 -27.5906 -87.9277 -192.309 5.96177 -35.5085 3.6142 -164.734 PRESSAVG: 3085000 -13.3323 24.9104 -10.0604 24.9104 16.1808 -7.16257 -10.0604 -7.16257 -2.7762 GPRESSAVG: 3085000 -13.1902 24.3849 -9.65883 25.5573 15.8094 -6.81025 -9.76688 -7.83689 -2.8588 TIMING: 3085000 CPU: 8062.77, 0.00267306/step Wall: 8062.77, 0.00267306/step, 5.1345 hours remaining, 205.285156 MB of memory in use. ENERGY: 3085000 664.8093 1950.5055 1823.8303 118.2916 -212968.6439 17983.6618 0.0000 0.0000 34404.7339 -156022.8115 297.8444 -190427.5454 -155925.8541 299.0617 -223.2803 -191.1697 561751.4642 0.0241 -0.0799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3085000 WRITING VELOCITIES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3086000 -114.943 -117.868 -20.8387 -117.867 94.2039 -18.5452 -20.8407 -18.5448 -261.231 GPRESSURE: 3086000 -70.385 -77.5264 -137.106 -83.1834 49.7987 7.75593 -18.5724 -81.7 -157.327 PRESSAVG: 3086000 3.65116 -26.8155 1.12423 -26.8155 25.7023 -20.546 1.12426 -20.546 -5.04071 GPRESSAVG: 3086000 3.56415 -26.1917 0.828729 -27.2935 25.8585 -20.2235 0.827076 -20.863 -5.14697 TIMING: 3086000 CPU: 8065.35, 0.00257258/step Wall: 8065.35, 0.00257258/step, 4.94078 hours remaining, 205.351562 MB of memory in use. ENERGY: 3086000 641.3805 1855.1601 1835.9580 97.3760 -213331.2551 18302.7737 0.0000 0.0000 34489.6336 -156108.9733 298.5794 -190598.6068 -156013.4045 297.9911 -93.9900 -59.3044 561993.5267 8.1042 8.0919 PRESSURE: 3087000 -8.73491 266.359 161.119 266.36 -72.3957 91.3095 161.119 91.3096 -194.217 GPRESSURE: 3087000 24.9449 239.578 98.3629 301.371 -61.7372 85.7634 155.589 72.7468 -132.584 PRESSAVG: 3087000 11.8496 15.8146 3.73952 15.8146 -0.347263 -8.05062 3.73951 -8.05062 -8.31015 GPRESSAVG: 3087000 11.7538 15.393 3.66666 16.152 -0.106802 -8.65063 4.03097 -7.59785 -8.58753 TIMING: 3087000 CPU: 8067.91, 0.00256352/step Wall: 8067.91, 0.00256352/step, 4.92266 hours remaining, 205.351562 MB of memory in use. ENERGY: 3087000 666.5162 1856.4653 1833.5681 102.6081 -212970.8042 18011.9382 0.0000 0.0000 34255.9412 -156243.7671 296.5563 -190499.7083 -156156.1583 298.0236 -91.7825 -56.4589 562489.4964 1.0641 1.0198 PRESSURE: 3088000 -25.85 -165.974 -25.0711 -165.973 104.701 111.576 -25.0715 111.576 -128.399 GPRESSURE: 3088000 -5.15019 -203.118 48.1076 -154.407 123.572 24.4091 -6.39384 157.171 -69.247 PRESSAVG: 3088000 5.07597 14.1856 6.14613 14.1856 -32.9506 10.7527 6.14612 10.7528 3.90415 GPRESSAVG: 3088000 5.19555 14.3638 6.17081 13.8671 -33.2671 10.7384 6.16643 10.7689 3.97719 TIMING: 3088000 CPU: 8070.47, 0.00256069/step Wall: 8070.47, 0.00256069/step, 4.91652 hours remaining, 205.351562 MB of memory in use. ENERGY: 3088000 641.3538 1928.3953 1847.5619 113.4730 -213161.2748 18312.1723 0.0000 0.0000 34376.3689 -155941.9497 297.5989 -190318.3186 -155844.8410 298.2454 -16.5158 16.3917 563069.4057 -7.9902 -8.0315 LDB: ============= START OF LOAD BALANCING ============== 8074.49 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8074.49 LDB: =============== DONE WITH MIGRATION ================ 8074.49 LDB: ============= START OF LOAD BALANCING ============== 8074.75 LDB: Largest compute 5786 load 0.024359 is 20.4% of average load 0.119660 LDB: Average compute 0.001361 is 1.1% of average load 0.119660 LDB: TIME 8074.75 LOAD: AVG 0.11966 MAX 0.168315 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.305 MB LDB: TIME 8074.75 LOAD: AVG 0.11966 MAX 0.168315 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.305 MB LDB: TIME 8074.75 LOAD: AVG 0.11966 MAX 0.168315 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8074.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8074.76 PRESSURE: 3089000 324.519 19.3399 184.627 19.3396 287.029 29.9418 184.627 29.9415 -16.7224 GPRESSURE: 3089000 357.444 38.5267 169.543 65.7058 293.693 3.19371 154.588 -52.9471 48.4458 PRESSAVG: 3089000 22.2003 -14.4678 4.71017 -14.4678 -0.241894 15.6056 4.71015 15.6056 -24.1493 GPRESSAVG: 3089000 22.3092 -14.8236 4.68555 -14.195 -0.00873524 15.6552 4.80568 15.1268 -24.1775 TIMING: 3089000 CPU: 8073.05, 0.00257608/step Wall: 8073.05, 0.00257608/step, 4.94535 hours remaining, 206.042969 MB of memory in use. ENERGY: 3089000 648.2031 1868.7118 1846.3202 99.4114 -212957.3730 18299.0185 0.0000 0.0000 34411.6948 -155784.0132 297.9047 -190195.7080 -155690.7396 299.0995 198.2752 233.1940 560026.7713 -0.7303 -0.6257 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3090000 WRITING COORDINATES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3090000 -60.8591 67.4196 114.68 67.4189 127.129 -69.6729 114.681 -69.6728 -43.5306 GPRESSURE: 3090000 -60.1876 51.328 16.9566 55.6858 200.794 -158.075 154.185 -52.5656 -29.0997 PRESSAVG: 3090000 -27.4674 -30.616 -1.58203 -30.616 24.0746 10.0839 -1.58209 10.0838 4.02349 GPRESSAVG: 3090000 -27.8317 -30.4093 -1.90972 -30.6774 24.3685 10.0036 -1.74778 10.3536 4.0685 TIMING: 3090000 CPU: 8075.66, 0.00261684/step Wall: 8075.66, 0.00261684/step, 5.02288 hours remaining, 206.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090000 612.1928 1884.8544 1849.8310 106.9817 -213113.9591 18321.1215 0.0000 0.0000 34530.7637 -155808.2140 298.9355 -190338.9777 -155716.7975 299.4867 7.5797 37.1687 563275.2597 0.2102 0.2018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3090000 PRESSURE: 3091000 -95.5459 -3.7478 -151.983 -3.74713 14.2435 -3.97583 -151.983 -3.97687 -229.309 GPRESSURE: 3091000 -99.1845 -17.0174 -188.472 -25.7001 51.1583 36.0727 -157.737 45.1048 -161.569 PRESSAVG: 3091000 -8.03368 -6.76771 4.97714 -6.76774 27.6023 -16.965 4.97715 -16.965 -30.1136 GPRESSAVG: 3091000 -7.91823 -6.63842 5.21474 -6.55208 27.566 -16.9111 5.27925 -17.0472 -29.856 TIMING: 3091000 CPU: 8078.23, 0.00256358/step Wall: 8078.23, 0.00256358/step, 4.91993 hours remaining, 206.242188 MB of memory in use. ENERGY: 3091000 650.1425 1825.7499 1862.7077 105.8905 -212793.9041 18147.1837 0.0000 0.0000 34133.3369 -156068.8928 295.4949 -190202.2297 -155979.7205 298.4389 -103.5371 -69.8650 562983.0975 -3.5150 -3.4027 PRESSURE: 3092000 82.4513 -52.5581 -51.7097 -52.5571 105.247 -9.45985 -51.7098 -9.45891 36.766 GPRESSURE: 3092000 102.073 -100.355 -64.6252 -74.0829 143.718 -2.49813 -39.446 9.38514 67.9415 PRESSAVG: 3092000 -12.8312 -0.914317 -26.5359 -0.914313 27.1471 -23.142 -26.5359 -23.142 -22.2783 GPRESSAVG: 3092000 -12.8805 -0.867164 -26.0651 -1.0778 27.2704 -22.8618 -26.8409 -23.3108 -22.4617 TIMING: 3092000 CPU: 8080.79, 0.00255785/step Wall: 8080.79, 0.00255785/step, 4.90824 hours remaining, 206.242188 MB of memory in use. ENERGY: 3092000 647.5877 1880.2729 1845.5342 108.2983 -213343.1608 18207.1981 0.0000 0.0000 34774.7182 -155879.5515 301.0474 -190654.2697 -155788.2157 298.2964 74.8216 104.5774 559879.2661 -2.6541 -2.6906 LDB: ============= START OF LOAD BALANCING ============== 8084.81 LDB: ============== END OF LOAD BALANCING =============== 8084.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8084.81 LDB: ============= START OF LOAD BALANCING ============== 8085.07 LDB: Largest compute 5786 load 0.025206 is 21.1% of average load 0.119618 LDB: Average compute 0.001367 is 1.1% of average load 0.119618 LDB: TIME 8085.07 LOAD: AVG 0.119618 MAX 0.166642 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.691 MB LDB: TIME 8085.07 LOAD: AVG 0.119618 MAX 0.166642 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.691 MB LDB: TIME 8085.07 LOAD: AVG 0.119618 MAX 0.166642 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8085.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8085.08 PRESSURE: 3093000 -289.194 39.0252 124.225 39.0245 -132.631 22.4518 124.225 22.4512 -34.6282 GPRESSURE: 3093000 -253.813 17.9109 94.9343 28.4639 -86.6481 0.949373 81.2158 119.417 -14.4072 PRESSAVG: 3093000 0.2726 -3.69968 22.4627 -3.69965 17.6215 -2.5703 22.4627 -2.57025 0.545953 GPRESSAVG: 3093000 0.116125 -3.52025 22.0265 -3.81986 17.6929 -2.50921 22.2252 -2.48725 0.687395 TIMING: 3093000 CPU: 8083.37, 0.00258605/step Wall: 8083.37, 0.00258605/step, 4.96162 hours remaining, 204.320312 MB of memory in use. ENERGY: 3093000 671.8793 1841.8393 1868.0218 110.0498 -212772.9856 17915.1592 0.0000 0.0000 34629.2180 -155736.8183 299.7878 -190366.0363 -155638.0029 298.8579 -152.1510 -118.2895 561736.4400 6.1467 6.1655 PRESSURE: 3094000 120.148 10.2593 -236.579 10.2609 -44.873 60.1848 -236.577 60.184 -178.726 GPRESSURE: 3094000 105.126 -20.1771 -282.693 107.146 -9.7478 132.49 -163.112 -19.0568 -94.4939 PRESSAVG: 3094000 -0.574893 -7.79694 -18.4653 -7.79696 22.9601 -18.7906 -18.4653 -18.7906 -8.04935 GPRESSAVG: 3094000 -0.383444 -8.52533 -18.586 -7.75249 22.9325 -18.2145 -18.0516 -18.7696 -8.30506 TIMING: 3094000 CPU: 8085.94, 0.00257029/step Wall: 8085.94, 0.00257029/step, 4.93067 hours remaining, 204.523438 MB of memory in use. ENERGY: 3094000 640.7150 1942.1631 1860.8934 106.3959 -212752.0210 18072.4419 0.0000 0.0000 34556.7797 -155572.6320 299.1607 -190129.4117 -155477.9334 299.6472 -34.4835 0.2947 562879.4376 4.7786 4.7480 PRESSURE: 3095000 20.6978 28.1017 -78.6286 28.1016 0.948492 145.413 -78.6276 145.414 -87.6187 GPRESSURE: 3095000 81.4776 148.936 14.5786 -54.6045 37.6081 224.439 -76.0858 150.109 -92.5941 PRESSAVG: 3095000 43.6675 35.0595 -1.65979 35.0595 -25.6704 -13.0274 -1.6598 -13.0274 -18.1839 GPRESSAVG: 3095000 43.4561 35.5812 -1.27943 34.796 -25.4027 -13.4437 -1.86792 -12.8812 -17.9301 TIMING: 3095000 CPU: 8088.51, 0.00256625/step Wall: 8088.51, 0.00256625/step, 4.92222 hours remaining, 204.523438 MB of memory in use. ENERGY: 3095000 665.4308 1972.0947 1826.7087 99.9929 -212904.6768 18213.5498 0.0000 0.0000 34308.1880 -155818.7119 297.0086 -190126.8999 -155722.7481 299.3048 -21.9908 8.8305 563308.5674 -0.0623 0.0411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3095000 WRITING COORDINATES TO RESTART FILE AT STEP 3095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3096000 -91.995 -156.202 -147.631 -156.2 -118.082 -101.63 -147.631 -101.63 -179.442 GPRESSURE: 3096000 -62.4553 -179.191 -167.173 -96.2174 -117.542 -128.822 -16.2343 -94.7309 -105.245 PRESSAVG: 3096000 -3.40161 -4.58752 -4.59537 -4.58754 -17.7072 -17.763 -4.59537 -17.763 23.4142 GPRESSAVG: 3096000 -3.21872 -4.88823 -4.73045 -4.60943 -17.7819 -17.5137 -4.45756 -17.8003 23.2722 TIMING: 3096000 CPU: 8091.09, 0.00258448/step Wall: 8091.09, 0.00258448/step, 4.95646 hours remaining, 204.589844 MB of memory in use. ENERGY: 3096000 666.9757 1890.8084 1845.8288 95.9913 -212682.4801 18101.7908 0.0000 0.0000 34530.2171 -155550.8680 298.9307 -190081.0851 -155451.1476 299.9237 -129.8399 -95.0808 562989.3167 0.7685 0.7572 LDB: ============= START OF LOAD BALANCING ============== 8095.11 LDB: ============== END OF LOAD BALANCING =============== 8095.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8095.11 LDB: ============= START OF LOAD BALANCING ============== 8095.37 LDB: Largest compute 5786 load 0.024175 is 20.2% of average load 0.119563 LDB: Average compute 0.001366 is 1.1% of average load 0.119563 LDB: TIME 8095.37 LOAD: AVG 0.119563 MAX 0.165749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 8095.37 LOAD: AVG 0.119563 MAX 0.165749 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.309 MB LDB: TIME 8095.37 LOAD: AVG 0.119563 MAX 0.165749 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8095.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8095.38 PRESSURE: 3097000 -139.368 -40.0706 144.583 -40.0711 155.053 -10.9911 144.583 -10.9888 -152.411 GPRESSURE: 3097000 -130.323 56.0389 142.776 -87.2914 224.14 -34.1172 119.534 -48.7828 -133.783 PRESSAVG: 3097000 24.8401 -7.72004 5.66624 -7.72006 -7.79956 -9.77801 5.66624 -9.77804 -14.4285 GPRESSAVG: 3097000 24.3486 -7.42235 5.61117 -8.16208 -7.36887 -10.1103 5.32036 -9.77319 -14.4409 TIMING: 3097000 CPU: 8093.67, 0.00257924/step Wall: 8093.67, 0.00257924/step, 4.9457 hours remaining, 206.320312 MB of memory in use. ENERGY: 3097000 628.2200 1905.0065 1819.3264 104.6709 -212924.0076 18127.2812 0.0000 0.0000 34797.7685 -155541.7341 301.2470 -190339.5025 -155442.0780 300.0033 -45.5755 -13.3222 562317.4277 0.8707 0.8463 PRESSURE: 3098000 233.223 -107.488 -10.8765 -107.489 36.8522 -27.7345 -10.8765 -27.7345 -10.5759 GPRESSURE: 3098000 316.365 -63.0107 -32.8096 -57.0529 85.5694 5.09537 14.3854 -67.6334 -43.7222 PRESSAVG: 3098000 5.90399 -30.4035 -11.2071 -30.4035 13.0907 -22.6792 -11.2071 -22.6792 -29.1511 GPRESSAVG: 3098000 5.96715 -30.7135 -10.9971 -29.8191 12.8053 -22.2506 -11.2157 -22.8643 -28.8779 TIMING: 3098000 CPU: 8096.24, 0.00256652/step Wall: 8096.24, 0.00256652/step, 4.92059 hours remaining, 206.390625 MB of memory in use. ENERGY: 3098000 620.5888 1916.9598 1836.2658 118.8207 -212902.9919 18272.8674 0.0000 0.0000 34467.9626 -155669.5269 298.3918 -190137.4895 -155577.3911 299.4279 86.4998 119.4040 562089.5249 -3.3855 -3.3685 PRESSURE: 3099000 81.2001 -157.15 -4.73863 -157.15 112.017 -166.097 -4.73882 -166.096 263.058 GPRESSURE: 3099000 121.604 -94.767 71.7083 -199.279 145.298 -141.824 36.9205 -170.41 286.514 PRESSAVG: 3099000 17.4115 -1.29949 -5.47662 -1.29949 -4.40423 -18.3641 -5.47662 -18.3641 -2.0162 GPRESSAVG: 3099000 17.3542 -0.837734 -5.31949 -1.55347 -4.2913 -18.5669 -5.52133 -17.9902 -2.29837 TIMING: 3099000 CPU: 8098.8, 0.00256451/step Wall: 8098.8, 0.00256451/step, 4.91602 hours remaining, 206.402344 MB of memory in use. ENERGY: 3099000 623.6461 1897.3734 1821.3844 109.0868 -213101.4333 18373.8679 0.0000 0.0000 34758.9337 -155517.1408 300.9108 -190276.0745 -155423.0921 299.7634 152.0915 184.4719 561216.4375 3.6637 3.5882 PRESSURE: 3100000 254.231 -60.1694 86.4025 -60.1695 30.5047 21.4475 86.4039 21.4472 -33.294 GPRESSURE: 3100000 259.597 -120.888 91.4815 -46.6565 100.604 109.858 66.2356 -10.4791 -5.84223 PRESSAVG: 3100000 19.2725 -2.24141 -19.188 -2.24139 -29.1388 -1.89789 -19.188 -1.89794 3.8105 GPRESSAVG: 3100000 19.331 -2.48284 -19.0793 -1.78651 -29.1775 -1.78425 -19.6171 -2.18461 3.83025 TIMING: 3100000 CPU: 8101.37, 0.00256716/step Wall: 8101.37, 0.00256716/step, 4.92039 hours remaining, 206.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100000 653.2711 1950.0182 1843.1882 107.7984 -212491.0753 18126.5528 0.0000 0.0000 34707.5355 -155102.7111 300.4658 -189810.2466 -155008.8839 300.2474 83.8140 118.1195 562054.3339 -2.0186 -2.0054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3100000 WRITING COORDINATES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8105.48 LDB: ============== END OF LOAD BALANCING =============== 8105.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8105.48 LDB: ============= START OF LOAD BALANCING ============== 8105.74 LDB: Largest compute 5786 load 0.024908 is 20.8% of average load 0.119647 LDB: Average compute 0.001371 is 1.1% of average load 0.119647 LDB: TIME 8105.74 LOAD: AVG 0.119647 MAX 0.168557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 8105.74 LOAD: AVG 0.119647 MAX 0.168557 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.594 MB LDB: TIME 8105.74 LOAD: AVG 0.119647 MAX 0.168557 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8105.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8105.75 PRESSURE: 3101000 -27.2029 -79.8233 26.6155 -79.824 -110.042 191.951 26.6154 191.951 84.1629 GPRESSURE: 3101000 -3.33797 -100.401 19.5488 -105.154 -82.228 108.917 -35.3403 214.009 126.078 PRESSAVG: 3101000 21.3359 0.914599 -8.57079 0.914558 -4.54921 -14.9855 -8.57079 -14.9855 -1.83732 GPRESSAVG: 3101000 21.2463 1.0074 -9.16805 0.908529 -4.46677 -15.3972 -7.80374 -14.7978 -1.87676 TIMING: 3101000 CPU: 8104.04, 0.00266752/step Wall: 8104.04, 0.00266752/step, 5.112 hours remaining, 206.507812 MB of memory in use. ENERGY: 3101000 638.5329 1894.2719 1816.0438 113.2099 -212586.3032 18127.5650 0.0000 0.0000 34656.4552 -155340.2245 300.0236 -189996.6797 -155246.6926 300.4855 -17.6939 13.5041 562555.5074 4.9831 4.9676 PRESSURE: 3102000 166.999 -164.002 12.747 -164 -176.816 -57.5721 12.7467 -57.5723 111.191 GPRESSURE: 3102000 181.993 -99.3149 -2.63057 -142.288 -113.205 -104.28 -33.5127 -108.468 130.757 PRESSAVG: 3102000 25.4954 1.17904 40.487 1.17901 -1.30067 5.93351 40.4871 5.93349 -12.017 GPRESSAVG: 3102000 25.4139 1.53179 40.7939 0.551745 -1.39403 6.11234 40.5225 5.96174 -11.631 TIMING: 3102000 CPU: 8106.6, 0.00256068/step Wall: 8106.6, 0.00256068/step, 4.90656 hours remaining, 206.710938 MB of memory in use. ENERGY: 3102000 645.7625 1885.0649 1855.1838 124.8741 -212940.5609 18264.0907 0.0000 0.0000 34724.8942 -155440.6907 300.6161 -190165.5849 -155347.7242 300.2828 33.7910 66.5152 561452.2229 4.0592 4.1296 PRESSURE: 3103000 -233.435 -36.4505 131.248 -36.451 -116.996 -72.1898 131.248 -72.1893 -293.797 GPRESSURE: 3103000 -188.876 -144.646 158.57 -22.4468 -91.5235 -152.618 93.701 -16.5174 -273.076 PRESSAVG: 3103000 -0.326822 -10.5415 1.822 -10.5415 -10.6315 7.11373 1.82203 7.11373 8.36281 GPRESSAVG: 3103000 -0.332851 -10.7161 1.79352 -9.92317 -10.5261 7.16358 1.7483 6.88273 8.41901 TIMING: 3103000 CPU: 8109.17, 0.00257088/step Wall: 8109.17, 0.00257088/step, 4.92538 hours remaining, 206.710938 MB of memory in use. ENERGY: 3103000 648.1673 1938.8438 1835.3996 112.9241 -212639.5866 17981.8079 0.0000 0.0000 34411.3210 -155711.1228 297.9015 -190122.4438 -155624.6161 299.8516 -214.7428 -184.4919 563712.1149 -0.8652 -0.8133 PRESSURE: 3104000 -271.405 105.202 -14.0444 105.202 2.52486 -1.25843 -14.0452 -1.25755 -141.099 GPRESSURE: 3104000 -253.162 113.643 -13.4645 114.529 24.4896 124.981 73.9695 -48.7372 -75.5025 PRESSAVG: 3104000 -28.4807 -6.73388 3.99282 -6.73392 39.2625 37.6435 3.99279 37.6434 -9.89263 GPRESSAVG: 3104000 -28.6412 -6.29579 4.38656 -6.87217 39.1398 37.9802 3.76498 37.6718 -9.91813 TIMING: 3104000 CPU: 8111.74, 0.00256536/step Wall: 8111.74, 0.00256536/step, 4.91409 hours remaining, 206.710938 MB of memory in use. ENERGY: 3104000 652.5568 1861.5479 1834.3939 106.7676 -212750.1866 17880.4402 0.0000 0.0000 34644.1440 -155770.3362 299.9170 -190414.4802 -155676.8529 299.4182 -136.6595 -101.3915 561834.0268 0.2964 0.1935 LDB: ============= START OF LOAD BALANCING ============== 8115.76 LDB: ============== END OF LOAD BALANCING =============== 8115.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8115.76 LDB: ============= START OF LOAD BALANCING ============== 8116.01 LDB: Largest compute 5786 load 0.023992 is 20.0% of average load 0.119665 LDB: Average compute 0.001367 is 1.1% of average load 0.119665 LDB: TIME 8116.02 LOAD: AVG 0.119665 MAX 0.17024 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.387 MB LDB: TIME 8116.02 LOAD: AVG 0.119665 MAX 0.17024 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: TIME 8116.02 LOAD: AVG 0.119665 MAX 0.17024 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: ============== END OF LOAD BALANCING =============== 8116.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8116.03 PRESSURE: 3105000 -175.744 137.752 -21.1842 137.752 -127.608 -61.5764 -21.1847 -61.576 -80.361 GPRESSURE: 3105000 -130.906 150.476 -7.41088 82.6811 -105.955 -64.1541 0.220043 -32.5422 -54.8438 PRESSAVG: 3105000 -6.64812 -6.74749 20.141 -6.74752 22.831 22.5013 20.1409 22.5013 -2.9918 GPRESSAVG: 3105000 -6.68146 -7.16443 19.8429 -6.48296 22.742 22.0494 20.3903 22.3218 -3.03385 TIMING: 3105000 CPU: 8114.32, 0.00258154/step Wall: 8114.32, 0.00258154/step, 4.94436 hours remaining, 204.589844 MB of memory in use. ENERGY: 3105000 672.8529 1930.3494 1829.5316 110.7669 -213296.1007 18177.0774 0.0000 0.0000 34602.5048 -155973.0178 299.5565 -190575.5226 -155879.1995 298.8798 -127.9044 -97.2351 564097.6305 4.3970 4.3422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3105000 WRITING COORDINATES TO RESTART FILE AT STEP 3105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3106000 -17.3118 141.626 -106.198 141.628 15.8799 -93.7633 -106.198 -93.7623 -178.756 GPRESSURE: 3106000 -0.445659 198.175 -70.8381 143.629 36.4001 -104.242 -109.428 -164.748 -122.963 PRESSAVG: 3106000 14.2888 21.3034 -10.7608 21.3034 -21.5319 -27.5407 -10.7608 -27.5407 13.2871 GPRESSAVG: 3106000 14.2873 21.3673 -11.0747 21.2436 -21.5848 -27.2775 -10.4013 -27.7983 13.3097 TIMING: 3106000 CPU: 8116.93, 0.00261444/step Wall: 8116.93, 0.00261444/step, 5.00665 hours remaining, 204.589844 MB of memory in use. ENERGY: 3106000 659.7430 1893.6610 1824.3366 92.5831 -213263.1877 18146.8876 0.0000 0.0000 34761.5065 -155884.4699 300.9330 -190645.9764 -155788.7683 298.8675 -60.0626 -29.0029 560431.9776 2.0147 2.0041 PRESSURE: 3107000 -58.9458 -15.9078 -48.7083 -15.9082 264.693 -47.954 -48.7087 -47.9537 16.2905 GPRESSURE: 3107000 -15.5156 10.0191 -18.3352 -28.9253 326.497 5.14359 -41.9821 -76.3007 12.7114 PRESSAVG: 3107000 6.23214 6.28188 17.5669 6.28187 38.4443 -14.9902 17.5669 -14.9903 -43.4255 GPRESSAVG: 3107000 6.20258 6.03678 17.6452 6.1246 38.543 -15.509 17.7314 -14.4148 -43.3423 TIMING: 3107000 CPU: 8119.5, 0.00257323/step Wall: 8119.5, 0.00257323/step, 4.92701 hours remaining, 204.589844 MB of memory in use. ENERGY: 3107000 672.7916 1877.5957 1842.5683 109.3315 -213219.5805 18271.0710 0.0000 0.0000 34530.1229 -155916.0995 298.9299 -190446.2224 -155815.5296 298.6815 74.0127 107.8977 562122.7550 0.4170 0.4678 PRESSURE: 3108000 47.5965 18.4617 -8.05615 18.463 -50.341 20.2557 -8.05709 20.2539 -192.884 GPRESSURE: 3108000 76.2727 0.221049 84.103 81.7364 9.803 3.32604 -88.449 -46.4611 -189.062 PRESSAVG: 3108000 -3.51133 -15.6011 -20.9703 -15.6011 25.8259 -19.3599 -20.9703 -19.3599 -9.66799 GPRESSAVG: 3108000 -3.52758 -15.5463 -20.9018 -15.3973 25.6753 -18.9604 -20.8423 -19.5704 -9.63192 TIMING: 3108000 CPU: 8122.08, 0.00257635/step Wall: 8122.08, 0.00257635/step, 4.93227 hours remaining, 204.589844 MB of memory in use. ENERGY: 3108000 645.1475 1899.0978 1827.2663 91.6471 -212915.0451 18031.2694 0.0000 0.0000 34394.8381 -156025.7790 297.7588 -190420.6171 -155929.3888 298.7558 -65.2094 -34.3287 562167.4556 4.2155 4.1719 LDB: ============= START OF LOAD BALANCING ============== 8126.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8126.1 LDB: =============== DONE WITH MIGRATION ================ 8126.1 LDB: ============= START OF LOAD BALANCING ============== 8126.36 LDB: Largest compute 5786 load 0.022671 is 18.9% of average load 0.119658 LDB: Average compute 0.001359 is 1.1% of average load 0.119658 LDB: TIME 8126.36 LOAD: AVG 0.119658 MAX 0.171149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.023 MB LDB: TIME 8126.36 LOAD: AVG 0.119658 MAX 0.171149 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: TIME 8126.36 LOAD: AVG 0.119658 MAX 0.171149 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: ============== END OF LOAD BALANCING =============== 8126.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8126.37 PRESSURE: 3109000 19.2873 54.1813 -2.84997 54.1802 -35.3157 -87.6661 -2.84958 -87.667 268.509 GPRESSURE: 3109000 111.136 41.0797 26.0683 58.3508 -47.2117 -69.6025 -45.8624 -17.9548 292.424 PRESSAVG: 3109000 -13.6963 18.8214 -3.59549 18.8214 7.6614 39.0682 -3.59549 39.0681 19.3357 GPRESSAVG: 3109000 -13.7864 18.8419 -3.54341 19.0196 7.7867 38.9868 -4.33491 39.1113 19.4162 TIMING: 3109000 CPU: 8124.66, 0.00257982/step Wall: 8124.66, 0.00257982/step, 4.93821 hours remaining, 206.375000 MB of memory in use. ENERGY: 3109000 626.5232 1870.1112 1836.5351 97.4267 -213226.7979 18324.9509 0.0000 0.0000 34605.7481 -155865.5028 299.5846 -190471.2509 -155775.6643 299.0274 84.1602 118.7827 561134.4770 4.4336 4.4722 PRESSURE: 3110000 -65.0691 -35.7638 85.98 -35.7651 40.4513 164.018 85.9805 164.018 -32.8685 GPRESSURE: 3110000 13.0135 -63.7776 70.8456 -15.8647 35.7805 132.532 97.6265 264.307 -1.76598 PRESSAVG: 3110000 -10.6966 31.1731 5.19356 31.1731 -11.2466 -0.708609 5.19358 -0.70867 36.684 GPRESSAVG: 3110000 -10.5303 31.1708 4.88877 31.1178 -11.4767 -0.615795 5.75157 -0.569724 36.9443 TIMING: 3110000 CPU: 8127.23, 0.00256853/step Wall: 8127.23, 0.00256853/step, 4.91587 hours remaining, 206.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110000 622.3739 1919.8930 1849.2945 108.0105 -212509.1602 18035.0698 0.0000 0.0000 34719.6762 -155254.8422 300.5709 -189974.5184 -155162.2570 299.4985 -19.1621 15.6760 562100.1979 4.9136 4.9791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3110000 WRITING COORDINATES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3111000 -91.8582 -142.771 124.606 -142.77 210.998 32.6839 124.607 32.6844 46.6241 GPRESSURE: 3111000 -88.365 -146.208 146.447 -72.0929 279.663 -31.7753 144.568 20.5822 90.0333 PRESSAVG: 3111000 -1.64447 -9.69415 38.0058 -9.69414 -10.5763 -7.3384 38.0058 -7.33837 5.99626 GPRESSAVG: 3111000 -1.60956 -9.85008 38.0756 -9.69887 -10.384 -7.55652 37.7089 -7.33643 5.88277 TIMING: 3111000 CPU: 8129.82, 0.00259173/step Wall: 8129.82, 0.00259173/step, 4.95956 hours remaining, 206.503906 MB of memory in use. ENERGY: 3111000 647.6117 1909.1846 1868.0171 115.0204 -212878.8458 18181.7490 0.0000 0.0000 34759.6323 -155397.6307 300.9168 -190157.2630 -155297.7929 300.1852 55.2545 93.7770 561185.7432 -2.0748 -2.0369 PRESSURE: 3112000 96.5913 -114.861 14.3757 -114.86 -357.718 -78.2181 14.3755 -78.218 -147.307 GPRESSURE: 3112000 141.396 -164.507 55.6522 -74.6684 -375.761 -96.2971 83.5069 -112.455 -89.5803 PRESSAVG: 3112000 0.623391 4.53848 2.11452 4.53844 0.232734 11.5618 2.1145 11.5618 -0.000139401 GPRESSAVG: 3112000 0.332216 5.0797 2.56803 4.17489 0.204059 12.11 1.95512 11.2973 0.165986 TIMING: 3112000 CPU: 8132.39, 0.00256564/step Wall: 8132.39, 0.00256564/step, 4.90892 hours remaining, 206.636719 MB of memory in use. ENERGY: 3112000 654.9494 1865.9019 1832.6968 111.1862 -212529.4299 17932.2231 0.0000 0.0000 34640.6349 -155491.8375 299.8866 -190132.4724 -155395.4851 299.6556 -136.1446 -107.9819 563774.7665 0.2853 0.2341 LDB: ============= START OF LOAD BALANCING ============== 8136.41 LDB: ============== END OF LOAD BALANCING =============== 8136.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8136.41 LDB: ============= START OF LOAD BALANCING ============== 8136.66 LDB: Largest compute 5786 load 0.021909 is 18.3% of average load 0.119714 LDB: Average compute 0.001347 is 1.1% of average load 0.119714 LDB: TIME 8136.67 LOAD: AVG 0.119714 MAX 0.171459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 8136.67 LOAD: AVG 0.119714 MAX 0.171459 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: TIME 8136.67 LOAD: AVG 0.119714 MAX 0.171459 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: ============== END OF LOAD BALANCING =============== 8136.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8136.68 PRESSURE: 3113000 -57.9743 -50.8831 86.9447 -50.8837 -90.4205 50.8518 86.9443 50.8527 29.4105 GPRESSURE: 3113000 -31.9458 -27.8534 15.3922 -72.8141 -25.4149 55.8013 54.4735 34.8487 41.2585 PRESSAVG: 3113000 28.8643 -10.8268 17.4159 -10.8269 -28.6591 -10.9236 17.4158 -10.9235 17.4278 GPRESSAVG: 3113000 29.2321 -11.0393 16.7595 -10.6562 -28.785 -11.2736 17.6219 -10.6015 17.2531 TIMING: 3113000 CPU: 8134.96, 0.00257565/step Wall: 8134.96, 0.00257565/step, 4.92737 hours remaining, 205.871094 MB of memory in use. ENERGY: 3113000 647.3274 1890.7450 1821.3871 100.0959 -212919.5239 18074.7187 0.0000 0.0000 34508.0222 -155877.2275 298.7386 -190385.2497 -155780.9117 299.2279 -39.6614 -5.3674 561612.8600 5.8777 5.9001 PRESSURE: 3114000 -102.873 91.931 52.4185 91.9316 -117.712 -57.7762 52.4182 -57.777 -7.76692 GPRESSURE: 3114000 -93.443 -0.513032 47.5806 136.644 -94.8544 -0.881045 86.3525 -65.0243 53.1325 PRESSAVG: 3114000 -27.1484 -29.5946 5.57566 -29.5946 12.3842 -21.683 5.57567 -21.683 -6.14359 GPRESSAVG: 3114000 -27.1844 -29.5488 5.64683 -29.5076 12.5297 -21.839 5.60357 -22.0597 -5.99477 TIMING: 3114000 CPU: 8137.51, 0.00255243/step Wall: 8137.51, 0.00255243/step, 4.88224 hours remaining, 205.871094 MB of memory in use. ENERGY: 3114000 642.4806 1941.7141 1875.7085 111.2804 -212711.1761 17989.1996 0.0000 0.0000 34457.7619 -155693.0309 298.3035 -190150.7929 -155589.2964 299.5209 -76.1173 -45.0550 562116.4236 -6.9693 -6.8831 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3115000 WRITING COORDINATES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3115000 105.291 -14.8874 94.6099 -14.8863 389.253 -91.0554 94.6098 -91.0552 -6.11191 GPRESSURE: 3115000 167.031 -4.75511 156.722 -15.6105 415.005 -87.3836 -34.4521 -75.8991 17.423 PRESSAVG: 3115000 21.6156 -9.48956 -32.1048 -9.48957 -8.89832 0.782629 -32.1048 0.782692 10.2923 GPRESSAVG: 3115000 21.5045 -9.27622 -32.1477 -9.51556 -8.73311 0.703977 -32.3843 1.01766 10.0453 TIMING: 3115000 CPU: 8140.15, 0.00263392/step Wall: 8140.15, 0.00263392/step, 5.03737 hours remaining, 206.074219 MB of memory in use. ENERGY: 3115000 615.4240 1886.4831 1822.3446 110.6145 -213022.3705 18503.6531 0.0000 0.0000 34687.2573 -155396.5940 300.2903 -190083.8513 -155300.6743 300.0248 162.8106 199.8198 562011.2448 7.6699 7.6055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3115000 WRITING VELOCITIES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3116000 -24.1746 -34.5944 195.129 -34.5928 15.7162 -36.3137 195.129 -36.314 -140.047 GPRESSURE: 3116000 -28.9126 -73.8965 197.963 -86.681 9.35746 17.3515 223.645 7.59293 -22.8509 PRESSAVG: 3116000 8.27583 -20.0988 21.6574 -20.0988 -40.7374 4.0958 21.6574 4.09581 26.8521 GPRESSAVG: 3116000 8.42941 -20.14 21.9569 -19.8928 -41.072 3.91221 21.2537 3.8665 26.9421 TIMING: 3116000 CPU: 8142.73, 0.00257744/step Wall: 8142.73, 0.00257744/step, 4.92863 hours remaining, 206.074219 MB of memory in use. ENERGY: 3116000 697.2747 1888.1928 1816.0810 96.1598 -213151.4406 18234.3252 0.0000 0.0000 34975.2616 -155444.1455 302.7835 -190419.4071 -155341.0678 299.9924 -49.5018 -14.1353 561886.3615 -1.8698 -1.9002 LDB: ============= START OF LOAD BALANCING ============== 8146.74 LDB: ============== END OF LOAD BALANCING =============== 8146.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8146.75 LDB: ============= START OF LOAD BALANCING ============== 8147 LDB: Largest compute 5786 load 0.022725 is 19.0% of average load 0.119621 LDB: Average compute 0.001359 is 1.1% of average load 0.119621 LDB: TIME 8147.01 LOAD: AVG 0.119621 MAX 0.169105 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 8147.01 LOAD: AVG 0.119621 MAX 0.169105 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.941 MB LDB: TIME 8147.01 LOAD: AVG 0.119621 MAX 0.169105 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.941 MB LDB: ============== END OF LOAD BALANCING =============== 8147.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8147.01 PRESSURE: 3117000 -316.54 -111.198 187.991 -111.198 -181.885 -168.275 187.992 -168.275 8.49223 GPRESSURE: 3117000 -288.524 -130.991 217.355 -158.16 -163.455 -150.394 200 -171.226 75.0287 PRESSAVG: 3117000 28.6776 -22.0387 13.0119 -22.0387 -37.6091 -14.7689 13.0119 -14.7689 33.9191 GPRESSAVG: 3117000 28.6106 -21.7194 12.9843 -22.3374 -37.4738 -14.485 13.0944 -14.676 33.8023 TIMING: 3117000 CPU: 8145.3, 0.0025787/step Wall: 8145.3, 0.0025787/step, 4.93033 hours remaining, 204.582031 MB of memory in use. ENERGY: 3117000 649.0388 1903.7204 1854.0860 105.9904 -212800.5893 17953.5342 0.0000 0.0000 34825.9979 -155508.2215 301.4913 -190334.2194 -155406.5549 300.2218 -163.3112 -125.6501 562183.8140 8.3292 8.3131 PRESSURE: 3118000 77.0281 -68.1531 78.8764 -68.1537 297.142 124.786 78.8769 124.785 44.9043 GPRESSURE: 3118000 47.6425 -103.216 130.801 -94.4108 390.37 127.453 95.1394 71.7377 87.167 PRESSAVG: 3118000 -31.7436 -4.72954 31.8224 -4.72957 6.65244 9.92269 31.8223 9.92273 19.3494 GPRESSAVG: 3118000 -31.6326 -5.24325 31.7529 -4.52415 6.68815 10.2197 31.8842 9.99747 19.2893 TIMING: 3118000 CPU: 8147.87, 0.0025663/step Wall: 8147.87, 0.0025663/step, 4.9059 hours remaining, 204.773438 MB of memory in use. ENERGY: 3118000 616.7468 1873.1058 1848.1418 102.4981 -212971.5049 18259.9913 0.0000 0.0000 34661.8322 -155609.1889 300.0701 -190271.0211 -155514.6463 300.0620 139.6913 175.0598 560198.5136 -1.9139 -1.8850 PRESSURE: 3119000 1.88765 -49.7149 -27.0938 -49.7159 113.218 4.17576 -27.0934 4.17488 91.4104 GPRESSURE: 3119000 58.5535 -56.9245 -104.063 -58.1517 144.193 79.2833 69.7311 8.91887 97.5925 PRESSAVG: 3119000 -1.51046 -4.22907 -5.15434 -4.22903 32.9449 -0.235561 -5.15438 -0.235555 -9.73051 GPRESSAVG: 3119000 -1.65974 -3.80509 -5.29325 -3.98302 32.8385 -0.316773 -5.19923 -0.0990554 -9.62204 TIMING: 3119000 CPU: 8150.43, 0.00256186/step Wall: 8150.43, 0.00256186/step, 4.89671 hours remaining, 204.773438 MB of memory in use. ENERGY: 3119000 652.8365 1874.8608 1847.0368 95.5592 -213242.4696 18378.4021 0.0000 0.0000 34672.5039 -155721.2703 300.1625 -190393.7742 -155629.5288 299.5553 68.8387 100.1131 562620.4430 7.2346 7.1856 PRESSURE: 3120000 109.209 54.9686 100.989 54.9679 58.1627 39.6419 100.988 39.6433 -185.451 GPRESSURE: 3120000 137.48 -78.325 14.8313 113.811 69.0812 -67.6663 133.001 138.144 -113.743 PRESSAVG: 3120000 -28.5176 14.523 21.772 14.523 39.6222 0.384653 21.772 0.384648 -1.05091 GPRESSAVG: 3120000 -28.1737 14.0596 21.7398 14.1918 39.2516 0.028659 21.5755 0.459277 -0.972565 TIMING: 3120000 CPU: 8153, 0.00256319/step Wall: 8153, 0.00256319/step, 4.89854 hours remaining, 204.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120000 628.7506 1829.1146 1878.6948 99.3380 -213107.6015 18276.7277 0.0000 0.0000 34751.6483 -155643.3275 300.8477 -190394.9757 -155550.3556 299.9703 -6.0265 30.9392 562643.3363 3.3512 3.3685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3120000 WRITING COORDINATES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8157.07 LDB: ============== END OF LOAD BALANCING =============== 8157.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8157.07 LDB: ============= START OF LOAD BALANCING ============== 8157.33 LDB: Largest compute 5786 load 0.022931 is 19.2% of average load 0.119630 LDB: Average compute 0.001366 is 1.1% of average load 0.119630 LDB: TIME 8157.33 LOAD: AVG 0.11963 MAX 0.17129 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 8157.33 LOAD: AVG 0.11963 MAX 0.17129 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: TIME 8157.33 LOAD: AVG 0.11963 MAX 0.17129 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8157.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8157.34 PRESSURE: 3121000 -255.896 -113.307 -1.61573 -113.307 -17.6083 3.6617 -1.61569 3.66213 -305.761 GPRESSURE: 3121000 -288.91 -115.279 56.3065 -56.6692 75.5532 -54.1209 -48.5856 -27.6346 -264.934 PRESSAVG: 3121000 -21.314 -5.37325 6.81797 -5.37322 20.3528 14.2727 6.81797 14.2727 -1.14006 GPRESSAVG: 3121000 -21.3336 -5.11822 7.19437 -5.31411 20.5711 14.2109 7.00385 14.0206 -1.48071 TIMING: 3121000 CPU: 8155.63, 0.00263318/step Wall: 8155.63, 0.00263318/step, 5.03156 hours remaining, 206.128906 MB of memory in use. ENERGY: 3121000 635.6890 1971.6433 1821.8427 92.1721 -212401.0479 17908.4347 0.0000 0.0000 34441.3202 -155529.9461 298.1612 -189971.2663 -155432.1696 299.8433 -193.0885 -159.4304 563897.9290 -0.7004 -0.7477 PRESSURE: 3122000 -135.609 -39.1838 91.1061 -39.1852 -159.573 -27.9266 91.1058 -27.9263 99.0217 GPRESSURE: 3122000 -78.6468 23.0741 79.2505 -49.3912 -109.851 -39.112 39.2936 -0.34527 99.7957 PRESSAVG: 3122000 25.6679 7.54556 1.01758 7.54553 8.26336 10.9387 1.01758 10.9387 -44.0558 GPRESSAVG: 3122000 25.2896 7.54113 0.723485 8.0977 8.2133 10.9765 0.867227 11.1097 -43.7431 TIMING: 3122000 CPU: 8158.19, 0.00255653/step Wall: 8158.19, 0.00255653/step, 4.88438 hours remaining, 206.128906 MB of memory in use. ENERGY: 3122000 653.4682 1925.1953 1854.5099 109.1043 -212224.1802 17950.2637 0.0000 0.0000 34990.5327 -154741.1063 302.9157 -189731.6389 -154654.9670 300.7010 -65.3865 -29.5672 563795.0385 -3.3748 -3.4134 PRESSURE: 3123000 -172.792 -97.1234 -70.0462 -97.1236 -86.6132 139.136 -70.0468 139.138 218.856 GPRESSURE: 3123000 -94.6603 -41.649 -47.8769 18.5315 -99.7342 144.072 -63.0274 64.1463 262.738 PRESSAVG: 3123000 -6.77995 -1.58504 4.58467 -1.58504 -15.4919 -21.8094 4.58465 -21.8094 17.9641 GPRESSAVG: 3123000 -6.84104 -1.6054 4.77297 -1.54831 -15.4534 -22.0679 4.96214 -21.7963 17.882 TIMING: 3123000 CPU: 8160.75, 0.00256045/step Wall: 8160.75, 0.00256045/step, 4.89117 hours remaining, 206.128906 MB of memory in use. ENERGY: 3123000 623.9299 1874.1847 1862.2563 115.2155 -212455.0712 18051.4514 0.0000 0.0000 34842.6628 -155085.3705 301.6356 -189928.0333 -154992.2160 301.6066 -13.5162 22.7813 561102.9978 -1.4359 -1.4708 PRESSURE: 3124000 -64.9058 -32.7479 -123.506 -32.7474 118.525 128.617 -123.506 128.618 269.168 GPRESSURE: 3124000 -39.1845 -77.0269 -98.0721 -66.3686 103.509 97.6822 -123.252 201.649 350.275 PRESSAVG: 3124000 27.8701 -18.5279 29.9765 -18.5279 11.1967 -6.59144 29.9765 -6.59148 -32.5152 GPRESSAVG: 3124000 28.1219 -18.4785 30.1764 -18.6136 11.3021 -6.25782 29.6662 -7.02701 -32.5053 TIMING: 3124000 CPU: 8163.31, 0.00256622/step Wall: 8163.31, 0.00256622/step, 4.90149 hours remaining, 206.128906 MB of memory in use. ENERGY: 3124000 637.8353 1890.1382 1853.1900 98.7180 -212759.8916 18277.6340 0.0000 0.0000 34617.2002 -155385.1758 299.6838 -190002.3760 -155293.5266 300.2298 107.5957 138.1997 562820.9220 2.1839 2.3062 LDB: ============= START OF LOAD BALANCING ============== 8167.33 LDB: ============== END OF LOAD BALANCING =============== 8167.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8167.33 LDB: ============= START OF LOAD BALANCING ============== 8167.59 LDB: Largest compute 5786 load 0.021921 is 18.3% of average load 0.119553 LDB: Average compute 0.001359 is 1.1% of average load 0.119553 LDB: TIME 8167.59 LOAD: AVG 0.119553 MAX 0.16746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.051 MB LDB: TIME 8167.59 LOAD: AVG 0.119553 MAX 0.16746 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: TIME 8167.59 LOAD: AVG 0.119553 MAX 0.16746 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: ============== END OF LOAD BALANCING =============== 8167.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8167.6 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3125000 WRITING COORDINATES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3125000 56.8886 3.09774 -23.8257 3.09689 156.135 -53.6503 -23.8243 -53.6492 83.7832 GPRESSURE: 3125000 68.2141 43.0399 50.5621 29.6451 200.136 -10.7605 -21.807 -109.247 128.631 PRESSAVG: 3125000 -24.307 1.03832 25.4382 1.03831 -8.45905 -3.46823 25.4383 -3.46822 23.2509 GPRESSAVG: 3125000 -24.318 1.40522 25.3623 0.636638 -8.26526 -3.51343 25.793 -2.99615 23.4433 TIMING: 3125000 CPU: 8169.66, 0.00634283/step Wall: 8169.66, 0.00634283/step, 12.113 hours remaining, 206.238281 MB of memory in use. ENERGY: 3125000 649.9360 1877.7043 1839.2993 100.3698 -212922.4031 18261.6738 0.0000 0.0000 34687.2546 -155506.1653 300.2902 -190193.4199 -155412.0472 299.7571 98.9356 132.3271 561029.8977 -3.1717 -3.0467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3125000 WRITING VELOCITIES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3126000 -223.158 -151.21 81.4389 -151.21 -322.126 -70.6185 81.4396 -70.6196 -122.832 GPRESSURE: 3126000 -176.582 -60.8903 82.0106 -184.203 -244.275 -28.9496 72.1208 -168.822 -147.953 PRESSAVG: 3126000 5.20576 37.0766 16.2844 37.0766 -18.3409 -3.61597 16.2844 -3.61597 36.6704 GPRESSAVG: 3126000 5.2612 36.9127 16.5401 37.4683 -18.2036 -3.62152 16.6862 -3.495 36.5991 TIMING: 3126000 CPU: 8172.24, 0.00258849/step Wall: 8172.24, 0.00258849/step, 4.94258 hours remaining, 206.375000 MB of memory in use. ENERGY: 3126000 639.8729 1833.3786 1843.1175 111.9914 -212340.0583 17632.8935 0.0000 0.0000 34466.2733 -155812.5313 298.3772 -190278.8046 -155708.9269 299.5048 -222.7056 -189.6033 560960.3069 7.8451 7.8856 PRESSURE: 3127000 48.3341 83.7561 -218.322 83.7555 -168.704 100.962 -218.322 100.961 -171.824 GPRESSURE: 3127000 59.925 52.6645 -190.966 61.8659 -161.24 150.741 -114.786 -14.222 -110.492 PRESSAVG: 3127000 -4.98185 5.37778 16.5956 5.37778 24.5934 9.47192 16.5956 9.47193 -6.87114 GPRESSAVG: 3127000 -5.05604 4.91697 16.0619 5.95062 24.6712 9.4774 16.6609 9.22972 -6.98713 TIMING: 3127000 CPU: 8174.8, 0.00255613/step Wall: 8174.8, 0.00255613/step, 4.88007 hours remaining, 206.375000 MB of memory in use. ENERGY: 3127000 659.3834 1957.8946 1813.3069 95.5144 -212649.5653 17970.7788 0.0000 0.0000 34316.1662 -155836.5210 297.0777 -190152.6872 -155745.2124 298.9093 -97.3979 -70.6026 563183.0695 4.2468 4.2093 PRESSURE: 3128000 -217.502 -27.9919 97.6795 -27.9915 -139.227 -89.8058 97.6809 -89.8073 54.2653 GPRESSURE: 3128000 -150.191 -1.62921 152.914 -128.954 -103.427 18.6861 -69.7575 -108.14 46.218 PRESSAVG: 3128000 -0.887432 22.9013 -33.3674 22.9013 8.8907 -7.94736 -33.3674 -7.94733 -8.80435 GPRESSAVG: 3128000 -1.06058 23.5847 -32.7991 22.4539 8.70026 -8.23236 -33.7522 -7.63237 -8.75874 TIMING: 3128000 CPU: 8177.36, 0.00256202/step Wall: 8177.36, 0.00256202/step, 4.89061 hours remaining, 206.375000 MB of memory in use. ENERGY: 3128000 635.7856 1862.1582 1846.7836 114.2541 -212829.3667 18023.1007 0.0000 0.0000 34650.4544 -155696.8301 299.9716 -190347.2846 -155602.4603 298.5897 -100.8211 -69.1334 562898.5290 -0.2670 -0.3730 LDB: ============= START OF LOAD BALANCING ============== 8181.38 LDB: ============== END OF LOAD BALANCING =============== 8181.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8181.38 LDB: ============= START OF LOAD BALANCING ============== 8181.64 LDB: Largest compute 5785 load 0.022256 is 18.6% of average load 0.119628 LDB: Average compute 0.001364 is 1.1% of average load 0.119628 LDB: TIME 8181.64 LOAD: AVG 0.119628 MAX 0.166228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.207 MB LDB: TIME 8181.64 LOAD: AVG 0.119628 MAX 0.166228 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.41 MB LDB: TIME 8181.64 LOAD: AVG 0.119628 MAX 0.166228 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.41 MB LDB: ============== END OF LOAD BALANCING =============== 8181.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8181.65 PRESSURE: 3129000 33.779 37.5471 94.8095 37.5476 -512.25 164.654 94.8095 164.654 -48.7496 GPRESSURE: 3129000 86.887 4.99381 72.4778 15.1322 -459.601 71.6304 43.7293 141.26 -44.5487 PRESSAVG: 3129000 10.9105 -36.5597 18.4938 -36.5597 8.83347 19.1716 18.4938 19.1716 -14.8625 GPRESSAVG: 3129000 10.8033 -36.5139 18.235 -36.2046 9.10966 19.3529 18.8347 18.9029 -15.0128 TIMING: 3129000 CPU: 8179.93, 0.0025711/step Wall: 8179.93, 0.0025711/step, 4.90724 hours remaining, 203.765625 MB of memory in use. ENERGY: 3129000 642.8732 1858.6483 1827.8077 112.3319 -212926.0882 17989.6679 0.0000 0.0000 34725.8935 -155768.8655 300.6247 -190494.7591 -155679.3375 299.7449 -175.7401 -139.0876 561280.1010 1.6271 1.6334 PRESSURE: 3130000 -88.9374 106.085 -100.373 106.086 -18.8705 -57.9191 -100.372 -57.9201 -140.772 GPRESSURE: 3130000 -42.7275 78.8678 -56.7388 94.6043 15.9429 -55.7712 -95.3278 -113.839 -114.996 PRESSAVG: 3130000 -1.41821 -2.27169 -1.23686 -2.27169 7.83606 6.40097 -1.23689 6.40096 -30.6974 GPRESSAVG: 3130000 -1.21513 -2.68274 -1.25615 -2.60035 7.80797 6.45337 -0.916196 6.07193 -30.7876 TIMING: 3130000 CPU: 8182.51, 0.00257334/step Wall: 8182.51, 0.00257334/step, 4.91079 hours remaining, 203.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130000 634.1504 1866.1123 1837.3731 115.6905 -212819.3556 18060.7710 0.0000 0.0000 34663.2866 -155641.9716 300.0827 -190305.2582 -155547.3162 299.1236 -82.8598 -47.2603 562064.9095 -8.0932 -8.0649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3130000 WRITING COORDINATES TO RESTART FILE AT STEP 3130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3131000 84.2602 202.811 14.5344 202.811 110.607 147.615 14.5351 147.615 -151.612 GPRESSURE: 3131000 88.5184 200.984 103.458 212.623 159.835 281.497 -114.264 60.5572 -104.25 PRESSAVG: 3131000 15.7012 22.4268 8.5171 22.4267 9.10358 37.9674 8.51711 37.9674 -21.026 GPRESSAVG: 3131000 15.7615 22.6096 9.09526 22.2195 9.10066 38.0627 8.1747 38.2069 -20.9407 TIMING: 3131000 CPU: 8185.15, 0.00264424/step Wall: 8185.15, 0.00264424/step, 5.04536 hours remaining, 203.875000 MB of memory in use. ENERGY: 3131000 626.3164 1841.8524 1833.3863 100.2715 -212969.7328 18318.0917 0.0000 0.0000 34794.3255 -155455.4892 301.2171 -190249.8147 -155365.8601 299.5067 14.4184 48.0346 563781.4163 1.2596 1.3072 PRESSURE: 3132000 -18.515 -11.9704 110.655 -11.97 108.827 -55.8018 110.653 -55.8025 -27.8585 GPRESSURE: 3132000 -15.3074 -15.6569 124.097 -74.6499 143.387 -71.6417 8.21382 -1.01133 36.0518 PRESSAVG: 3132000 -12.7151 14.5041 8.94525 14.5041 28.9077 19.2309 8.94529 19.2309 -9.65161 GPRESSAVG: 3132000 -12.7242 14.1526 8.60588 14.662 29.0277 19.4976 9.41078 19.2155 -9.51341 TIMING: 3132000 CPU: 8187.72, 0.00257354/step Wall: 8187.72, 0.00257354/step, 4.90974 hours remaining, 203.875000 MB of memory in use. ENERGY: 3132000 621.6480 1879.8126 1826.5306 107.3311 -213009.7229 18293.3396 0.0000 0.0000 34515.6383 -155765.4227 298.8045 -190281.0610 -155678.8032 299.4615 20.8178 54.7104 562563.6495 2.1803 2.2634 LDB: ============= START OF LOAD BALANCING ============== 8191.74 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8191.74 LDB: =============== DONE WITH MIGRATION ================ 8191.74 LDB: ============= START OF LOAD BALANCING ============== 8192 LDB: Largest compute 5785 load 0.021810 is 18.2% of average load 0.119633 LDB: Average compute 0.001359 is 1.1% of average load 0.119633 LDB: TIME 8192 LOAD: AVG 0.119633 MAX 0.167336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.922 MB LDB: TIME 8192 LOAD: AVG 0.119633 MAX 0.167336 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 8192 LOAD: AVG 0.119633 MAX 0.167336 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8192.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8192.01 PRESSURE: 3133000 -182.194 -108.192 102.266 -108.192 -91.991 33.7877 102.266 33.7879 160.621 GPRESSURE: 3133000 -156.78 -100.215 123.893 -71.6165 -52.8896 -37.9727 112.006 105.46 200.652 PRESSAVG: 3133000 -19.4134 -27.6323 12.2165 -27.6323 37.8652 17.2211 12.2165 17.2211 2.55114 GPRESSAVG: 3133000 -19.4223 -27.5922 12.183 -27.726 37.7916 16.6467 12.2013 17.343 2.34295 TIMING: 3133000 CPU: 8190.3, 0.00257146/step Wall: 8190.3, 0.00257146/step, 4.90506 hours remaining, 205.929688 MB of memory in use. ENERGY: 3133000 647.2654 1900.8703 1828.3493 101.4835 -213210.7061 18246.1136 0.0000 0.0000 34643.2769 -155843.3470 299.9095 -190486.6239 -155735.3683 299.0158 -37.8547 -3.0059 562344.6154 7.0010 6.9041 PRESSURE: 3134000 -238.595 -0.765611 33.573 -0.765888 -128.926 -190.959 33.573 -190.959 -177.862 GPRESSURE: 3134000 -169.682 17.5719 84.5886 -3.66469 -63.8975 -126.259 2.34213 -223.851 -201.128 PRESSAVG: 3134000 11.1659 2.2995 4.27491 2.29948 -18.5142 8.6297 4.27488 8.6297 14.0519 GPRESSAVG: 3134000 11.0734 2.10948 4.31537 2.06604 -18.3209 9.22857 4.28004 8.6821 13.8553 TIMING: 3134000 CPU: 8192.86, 0.00256041/step Wall: 8192.86, 0.00256041/step, 4.88327 hours remaining, 205.929688 MB of memory in use. ENERGY: 3134000 617.0736 1952.7223 1817.5713 109.1016 -212629.6058 18036.5139 0.0000 0.0000 34558.7646 -155537.8586 299.1779 -190096.6232 -155445.7382 298.9863 -181.7942 -144.9023 564047.3875 2.2345 2.2026 PRESSURE: 3135000 239.432 72.8329 -122.257 72.8341 243.633 24.3402 -122.257 24.3394 159.248 GPRESSURE: 3135000 253.506 68.4159 -73.7685 78.0658 302.371 3.47284 -68.5204 50.8103 186.58 PRESSAVG: 3135000 -1.73121 9.52722 -12.778 9.52718 -35.2052 -30.922 -12.778 -30.922 55.5044 GPRESSAVG: 3135000 -1.55366 9.81042 -12.6983 9.67011 -35.2891 -31.2009 -12.5346 -30.9599 55.5591 TIMING: 3135000 CPU: 8195.41, 0.00255815/step Wall: 8195.41, 0.00255815/step, 4.87825 hours remaining, 206.132812 MB of memory in use. ENERGY: 3135000 671.1172 1880.8876 1847.0631 99.9107 -213203.1382 18424.5426 0.0000 0.0000 34690.8682 -155588.7486 300.3215 -190279.6168 -155489.6643 299.8065 214.1044 247.4860 561507.4885 6.1893 6.2388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3135000 WRITING COORDINATES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3136000 74.6805 -92.3832 -137.546 -92.3828 271.464 -12.0428 -137.546 -12.0436 -141.209 GPRESSURE: 3136000 107.877 -87.9804 -110.007 -72.3557 287.73 17.5009 -122.318 -21.4584 -94.0434 PRESSAVG: 3136000 9.98245 -32.2485 29.4611 -32.2485 -7.92545 -6.13355 29.4611 -6.13356 24.9575 GPRESSAVG: 3136000 9.77855 -32.4109 29.6309 -32.2933 -7.84163 -6.06619 29.0673 -5.80235 24.9489 TIMING: 3136000 CPU: 8197.99, 0.00257877/step Wall: 8197.99, 0.00257877/step, 4.91685 hours remaining, 206.132812 MB of memory in use. ENERGY: 3136000 667.8996 1881.8253 1824.4316 101.3794 -213073.4527 18214.9196 0.0000 0.0000 34419.8829 -155963.1143 297.9756 -190382.9972 -155860.4182 299.4201 68.3118 100.5212 561323.6808 9.0048 8.9619 LDB: ============= START OF LOAD BALANCING ============== 8202.01 LDB: ============== END OF LOAD BALANCING =============== 8202.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8202.01 LDB: ============= START OF LOAD BALANCING ============== 8202.27 LDB: Largest compute 5785 load 0.021445 is 17.9% of average load 0.119690 LDB: Average compute 0.001350 is 1.1% of average load 0.119690 LDB: TIME 8202.27 LOAD: AVG 0.11969 MAX 0.171462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 8202.27 LOAD: AVG 0.11969 MAX 0.171462 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 8202.28 LOAD: AVG 0.11969 MAX 0.171462 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8202.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8202.28 PRESSURE: 3137000 -129.349 -50.3096 93.8181 -50.3091 -202.045 17.6561 93.8184 17.6569 -177.205 GPRESSURE: 3137000 -88.9915 -63.7551 156.296 2.15587 -124.38 -38.9997 55.4998 -0.755445 -198.124 PRESSAVG: 3137000 7.53151 -24.8057 29.1209 -24.8056 -28.7023 -8.53331 29.1209 -8.53331 9.01268 GPRESSAVG: 3137000 7.56199 -24.7785 28.816 -24.8192 -28.7324 -8.84212 29.3641 -8.39998 9.2333 TIMING: 3137000 CPU: 8200.57, 0.00257906/step Wall: 8200.57, 0.00257906/step, 4.91669 hours remaining, 205.359375 MB of memory in use. ENERGY: 3137000 634.0260 1886.1748 1833.1683 108.3750 -212738.7489 17948.5020 0.0000 0.0000 34444.8999 -155883.6029 298.1921 -190328.5028 -155783.5670 298.4739 -169.5330 -137.1652 563632.6817 -4.0527 -3.9791 PRESSURE: 3138000 -185.107 -115.721 -142.082 -115.72 25.5274 60.9139 -142.084 60.9142 -79.5789 GPRESSURE: 3138000 -96.6222 3.69236 -75.4583 -52.4378 30.106 47.031 -200.232 65.7845 -75.4395 PRESSAVG: 3138000 58.8105 -33.6939 -16.7552 -33.6939 -41.253 -27.4016 -16.7552 -27.4016 -22.9366 GPRESSAVG: 3138000 59.1657 -33.7078 -16.4364 -33.8003 -41.3203 -27.0755 -17.278 -28.1783 -23.2786 TIMING: 3138000 CPU: 8203.13, 0.00256194/step Wall: 8203.13, 0.00256194/step, 4.88334 hours remaining, 205.359375 MB of memory in use. ENERGY: 3138000 623.2553 1894.6383 1847.4972 112.0641 -213144.1064 18175.4120 0.0000 0.0000 34347.1997 -156144.0398 297.3463 -190491.2395 -156040.8456 298.7732 -79.7197 -47.3186 563731.0106 -1.7930 -1.8111 PRESSURE: 3139000 188.364 15.5371 -31.6483 15.5379 -257.087 -184.1 -31.6482 -184.1 -402.367 GPRESSURE: 3139000 204.019 -77.4669 89.516 23.2545 -236.641 -199.433 -21.6314 -148.439 -339.385 PRESSAVG: 3139000 24.82 16.5811 -25.9004 16.5811 13.2366 11.9541 -25.9004 11.954 -34.5436 GPRESSAVG: 3139000 24.421 16.6036 -26.1216 16.6794 13.3843 11.9564 -25.4974 11.8908 -34.2886 TIMING: 3139000 CPU: 8205.69, 0.00256012/step Wall: 8205.69, 0.00256012/step, 4.87916 hours remaining, 205.632812 MB of memory in use. ENERGY: 3139000 635.4179 1914.8142 1841.9779 115.2241 -212963.8954 17954.0876 0.0000 0.0000 34457.8577 -156044.5159 298.3043 -190502.3736 -155948.7103 298.2892 -157.0298 -124.0023 561293.0244 1.1710 1.1722 PRESSURE: 3140000 22.6018 34.677 13.7707 34.6765 -350.151 -136.43 13.7713 -136.431 -106.753 GPRESSURE: 3140000 70.6892 54.5797 33.629 47.0147 -319.348 -106.819 64.5117 -186.221 -100.165 PRESSAVG: 3140000 5.79951 16.3541 0.356754 16.3541 12.6454 1.73405 0.356737 1.73403 -38.3651 GPRESSAVG: 3140000 5.92114 16.1232 0.276335 16.3276 12.5634 1.40312 0.194058 1.82967 -38.439 TIMING: 3140000 CPU: 8208.25, 0.00255899/step Wall: 8208.25, 0.00255899/step, 4.87629 hours remaining, 205.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140000 622.2794 1906.5022 1823.8037 94.8193 -213021.0277 18057.5447 0.0000 0.0000 34471.3745 -156044.7040 298.4213 -190516.0785 -155963.8451 298.5063 -144.7673 -116.2746 561713.9030 -6.6401 -6.6515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3140000 WRITING COORDINATES TO RESTART FILE AT STEP 3140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8212.29 LDB: ============== END OF LOAD BALANCING =============== 8212.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8212.29 LDB: ============= START OF LOAD BALANCING ============== 8212.55 LDB: Largest compute 5786 load 0.021531 is 18.0% of average load 0.119885 LDB: Average compute 0.001351 is 1.1% of average load 0.119885 LDB: TIME 8212.55 LOAD: AVG 0.119885 MAX 0.168821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 8212.55 LOAD: AVG 0.119885 MAX 0.168821 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.723 MB LDB: TIME 8212.55 LOAD: AVG 0.119885 MAX 0.168821 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8212.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8212.56 PRESSURE: 3141000 -72.3989 61.3202 80.1439 61.3206 -76.7532 143.776 80.1446 143.778 -116.258 GPRESSURE: 3141000 14.5666 91.2258 82.0063 76.5115 -48.4287 227.213 -56.1925 104.521 -124.761 PRESSAVG: 3141000 29.0454 -8.02548 7.96349 -8.02546 -1.64314 23.0756 7.96354 23.0755 -27.6239 GPRESSAVG: 3141000 29.1222 -7.96686 8.40085 -8.0418 -1.81122 23.4213 7.73723 23.4829 -27.682 TIMING: 3141000 CPU: 8210.85, 0.00259637/step Wall: 8210.85, 0.00259637/step, 4.9468 hours remaining, 206.843750 MB of memory in use. ENERGY: 3141000 617.1162 1924.2473 1842.7480 95.9773 -213552.1535 18362.2956 0.0000 0.0000 34636.3831 -156073.3860 299.8498 -190709.7691 -155982.3706 298.6758 -88.4702 -52.8744 563502.8626 -0.0739 -0.1237 PRESSURE: 3142000 148.011 87.4262 -78.6948 87.4268 240.873 54.568 -78.6953 54.5682 139.367 GPRESSURE: 3142000 210.183 119.077 1.94258 98.1227 237.717 114.651 -72.8594 2.34854 157.827 PRESSAVG: 3142000 17.509 -7.63287 -34.1182 -7.63284 19.2969 35.9976 -34.1182 35.9976 -35.248 GPRESSAVG: 3142000 17.472 -7.70605 -34.6728 -7.84293 19.3267 35.863 -33.4362 36.1228 -35.3783 TIMING: 3142000 CPU: 8213.41, 0.00256337/step Wall: 8213.41, 0.00256337/step, 4.88322 hours remaining, 206.843750 MB of memory in use. ENERGY: 3142000 622.6411 1845.1921 1845.4025 104.4607 -213201.9118 18262.9794 0.0000 0.0000 34724.9253 -155796.3105 300.6163 -190521.2359 -155701.4397 298.6650 176.0839 201.9089 560375.8051 0.5193 0.4735 PRESSURE: 3143000 -50.6628 263.767 71.2537 263.767 -225.935 -74.1224 71.254 -74.1218 -64.9023 GPRESSURE: 3143000 -27.6502 187.663 47.0043 280.389 -179.416 -86.558 71.6652 -123.13 -34.4526 PRESSAVG: 3143000 19.3244 37.6169 7.20243 37.6169 -9.49882 10.7183 7.20244 10.7183 9.22758 GPRESSAVG: 3143000 19.5512 37.4593 7.75875 37.967 -9.72602 10.7923 6.44979 10.8757 9.16234 TIMING: 3143000 CPU: 8215.97, 0.00256136/step Wall: 8215.97, 0.00256136/step, 4.87868 hours remaining, 206.843750 MB of memory in use. ENERGY: 3143000 637.5914 1897.4355 1821.5072 106.1809 -212665.4020 18005.7014 0.0000 0.0000 34623.2324 -155573.7531 299.7360 -190196.9855 -155480.3687 299.2497 -113.8333 -80.5062 563546.4310 6.3511 6.3292 PRESSURE: 3144000 199.956 -25.2397 5.00405 -25.2398 -208.339 96.3482 5.00423 96.3483 -62.8532 GPRESSURE: 3144000 218.832 5.8687 -39.2111 -23.4781 -120.48 139.571 63.745 42.1245 -56.8492 PRESSAVG: 3144000 42.3101 44.7604 6.35551 44.7604 -2.705 9.69431 6.35554 9.69434 -35.2312 GPRESSAVG: 3144000 42.1167 44.7295 6.20371 44.5284 -2.54289 9.42889 6.51802 9.64865 -35.1549 TIMING: 3144000 CPU: 8218.54, 0.00256214/step Wall: 8218.54, 0.00256214/step, 4.87946 hours remaining, 206.843750 MB of memory in use. ENERGY: 3144000 616.9900 1851.1539 1848.6211 92.2410 -212595.1710 18061.8245 0.0000 0.0000 34446.2731 -155678.0675 298.2040 -190124.3406 -155582.2174 299.2386 -23.7453 13.8345 561916.8664 1.4580 1.4730 LDB: ============= START OF LOAD BALANCING ============== 8222.55 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8222.55 LDB: =============== DONE WITH MIGRATION ================ 8222.55 LDB: ============= START OF LOAD BALANCING ============== 8222.81 LDB: Largest compute 5785 load 0.024386 is 20.4% of average load 0.119658 LDB: Average compute 0.001349 is 1.1% of average load 0.119658 LDB: TIME 8222.81 LOAD: AVG 0.119658 MAX 0.170671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 8222.81 LOAD: AVG 0.119658 MAX 0.170671 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 8222.81 LOAD: AVG 0.119658 MAX 0.170671 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: ============== END OF LOAD BALANCING =============== 8222.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8222.82 PRESSURE: 3145000 -194.917 0.0459665 -52.1345 0.045305 -146.795 -119.003 -52.1339 -119.004 -25.3939 GPRESSURE: 3145000 -153.831 38.8226 29.9106 -65.5473 -57.7232 -166.894 23.5541 -136.599 -59.3727 PRESSAVG: 3145000 11.0902 -11.4432 6.44385 -11.4432 29.0335 7.38262 6.44384 7.38264 -51.3822 GPRESSAVG: 3145000 11.3888 -11.5917 6.37813 -11.5077 28.7237 7.47401 6.94101 7.13424 -51.5051 TIMING: 3145000 CPU: 8221.11, 0.00257497/step Wall: 8221.11, 0.00257497/step, 4.90318 hours remaining, 209.007812 MB of memory in use. ENERGY: 3145000 639.9507 1841.4008 1830.7877 111.0914 -212646.0339 18014.7247 0.0000 0.0000 34575.4447 -155632.6338 299.3223 -190208.0786 -155534.9485 299.1363 -122.3685 -90.3090 562620.6081 -3.7528 -3.7976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3145000 WRITING COORDINATES TO RESTART FILE AT STEP 3145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3146000 -163.663 -84.0808 45.2579 -84.0809 76.5771 164.944 45.2595 164.943 -63.0034 GPRESSURE: 3146000 -162.645 -92.0918 60.1229 -15.7871 111.496 92.1397 19.1049 235.746 -4.43334 PRESSAVG: 3146000 -42.8818 10.582 6.03905 10.582 11.3063 1.67123 6.03907 1.67118 36.7206 GPRESSAVG: 3146000 -42.9745 10.8035 6.23753 10.4439 11.6282 1.59226 5.82058 1.33757 36.5477 TIMING: 3146000 CPU: 8223.82, 0.00271124/step Wall: 8223.82, 0.00271124/step, 5.16189 hours remaining, 209.203125 MB of memory in use. ENERGY: 3146000 619.6236 1876.4817 1828.9721 110.1792 -213206.1258 18181.0597 0.0000 0.0000 34537.5542 -156052.2552 298.9943 -190589.8094 -155951.1519 298.8475 -50.0299 -18.5273 561159.9083 1.7150 1.7338 PRESSURE: 3147000 -129.694 31.6911 224.761 31.6896 156.05 -117.976 224.761 -117.976 28.1381 GPRESSURE: 3147000 -115.328 129.913 230.677 -50.9196 195.297 -7.62953 182.503 -127.075 73.1276 PRESSAVG: 3147000 -5.12345 -3.89699 -0.966532 -3.89699 5.64701 3.74587 -0.966532 3.74589 0.124018 GPRESSAVG: 3147000 -4.76899 -3.70384 -0.769728 -3.68973 5.45135 4.39143 -0.988697 4.46541 -0.0694855 TIMING: 3147000 CPU: 8226.39, 0.00257105/step Wall: 8226.39, 0.00257105/step, 4.89428 hours remaining, 209.203125 MB of memory in use. ENERGY: 3147000 635.6632 1879.8508 1813.4013 98.6763 -213174.0359 18183.6198 0.0000 0.0000 34538.5451 -156024.2794 299.0028 -190562.8245 -155917.8357 298.4168 18.1646 51.0322 560832.2877 0.2159 0.2043 PRESSURE: 3148000 -112.71 68.9371 -18.9017 68.9379 -228.233 164.311 -18.9014 164.31 250.049 GPRESSURE: 3148000 -81.4462 79.7964 71.5822 9.73839 -163.172 160.445 34.4935 191.139 260.507 PRESSAVG: 3148000 -2.0085 9.93175 43.9664 9.93177 -22.6456 22.0441 43.9664 22.0441 39.9292 GPRESSAVG: 3148000 -1.9778 9.59543 43.7108 9.7924 -22.7093 21.94 44.2298 21.6915 39.9959 TIMING: 3148000 CPU: 8228.97, 0.00257179/step Wall: 8228.97, 0.00257179/step, 4.89498 hours remaining, 209.203125 MB of memory in use. ENERGY: 3148000 609.8388 1953.9547 1839.9493 112.5420 -212755.5829 17999.4256 0.0000 0.0000 34781.9174 -155457.9553 301.1097 -190239.8727 -155362.0882 299.6400 -30.2980 5.2964 561972.9261 5.0917 5.1029 LDB: ============= START OF LOAD BALANCING ============== 8232.99 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8232.99 LDB: =============== DONE WITH MIGRATION ================ 8232.99 LDB: ============= START OF LOAD BALANCING ============== 8233.25 LDB: Largest compute 5785 load 0.025482 is 21.3% of average load 0.119650 LDB: Average compute 0.001354 is 1.1% of average load 0.119650 LDB: TIME 8233.25 LOAD: AVG 0.11965 MAX 0.172106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.484 MB LDB: TIME 8233.25 LOAD: AVG 0.11965 MAX 0.172106 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.688 MB LDB: TIME 8233.25 LOAD: AVG 0.11965 MAX 0.172106 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.688 MB LDB: ============== END OF LOAD BALANCING =============== 8233.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8233.26 PRESSURE: 3149000 -181.353 40.0468 -42.4852 40.0449 9.8548 -50.5611 -42.4849 -50.5612 66.6801 GPRESSURE: 3149000 -145.195 121.101 -3.50636 -17.6393 0.586813 -89.2668 -21.7049 -23.9267 137.655 PRESSAVG: 3149000 22.6116 18.0198 3.9054 18.0198 -32.6024 -3.88939 3.9054 -3.88942 16.1737 GPRESSAVG: 3149000 22.5331 17.8393 4.29318 17.8997 -32.4772 -4.15268 3.18067 -3.29935 15.9885 TIMING: 3149000 CPU: 8231.55, 0.00258562/step Wall: 8231.55, 0.00258562/step, 4.92058 hours remaining, 206.191406 MB of memory in use. ENERGY: 3149000 659.2562 1900.3886 1833.7989 103.0720 -212855.1912 18154.6916 0.0000 0.0000 34813.4685 -155390.5154 301.3829 -190203.9839 -155301.4098 300.1958 -34.9394 -2.3177 562751.8059 2.0610 2.0148 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3150000 WRITING COORDINATES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3150000 -204.726 36.3109 117.158 36.3108 -81.8716 198.629 117.157 198.628 118.291 GPRESSURE: 3150000 -174.475 -32.3175 130.551 10.0533 -63.6264 231.839 88.3082 192.811 193.039 PRESSAVG: 3150000 13.6312 18.1815 -11.5059 18.1814 4.10358 15.6863 -11.5059 15.6863 -10.7512 GPRESSAVG: 3150000 13.7053 18.2566 -11.817 18.2558 3.94767 16.1554 -11.4809 15.5639 -10.6091 TIMING: 3150000 CPU: 8234.14, 0.00258521/step Wall: 8234.14, 0.00258521/step, 4.91908 hours remaining, 206.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3150000 673.1261 1910.9662 1837.4088 106.7516 -212840.3750 18131.6101 0.0000 0.0000 34571.1560 -155609.3562 299.2852 -190180.5122 -155511.3921 300.3752 -56.1022 -15.0211 561998.9634 2.3278 2.3479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3150000 WRITING VELOCITIES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3151000 -139.9 134.944 22.4472 134.944 133.658 111.173 22.4472 111.174 70.1753 GPRESSURE: 3151000 -138.943 76.8028 -10.4035 111.148 148.281 65.895 47.1053 129.292 147.606 PRESSAVG: 3151000 -27.2189 15.2166 16.9299 15.2166 5.03932 4.89697 16.9298 4.89695 24.1488 GPRESSAVG: 3151000 -27.0451 15.5984 16.833 15.092 4.91338 4.92975 17.4725 4.76775 24.164 TIMING: 3151000 CPU: 8236.71, 0.00257248/step Wall: 8236.71, 0.00257248/step, 4.89413 hours remaining, 206.734375 MB of memory in use. ENERGY: 3151000 665.0694 1867.7312 1808.9086 105.9999 -213384.7148 18220.6962 0.0000 0.0000 34725.1581 -155991.1514 300.6184 -190716.3095 -155899.7051 299.4898 21.3108 52.3146 562087.9537 0.6564 0.6774 PRESSURE: 3152000 -27.4813 9.5065 -131.467 9.5054 153.818 -63.4147 -131.466 -63.4152 267.609 GPRESSURE: 3152000 30.9855 -21.8671 -11.2297 52.13 203.187 -14.5116 -200.949 -10.9132 263.802 PRESSAVG: 3152000 0.769989 22.0721 -23.0255 22.0721 -20.5746 5.47581 -23.0255 5.47583 17.4848 GPRESSAVG: 3152000 0.627602 22.065 -22.9312 21.9474 -20.3741 5.35198 -23.4129 5.24542 17.5418 TIMING: 3152000 CPU: 8239.28, 0.00256768/step Wall: 8239.28, 0.00256768/step, 4.88431 hours remaining, 206.734375 MB of memory in use. ENERGY: 3152000 641.6513 1911.4904 1820.2640 114.7913 -213571.2790 18535.6687 0.0000 0.0000 34289.6610 -156257.7523 296.8482 -190547.4133 -156168.1294 298.8825 131.3153 165.9916 559218.6327 -0.7733 -0.7349 LDB: ============= START OF LOAD BALANCING ============== 8243.3 LDB: ============== END OF LOAD BALANCING =============== 8243.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8243.3 LDB: ============= START OF LOAD BALANCING ============== 8243.56 LDB: Largest compute 5785 load 0.023373 is 19.5% of average load 0.119650 LDB: Average compute 0.001351 is 1.1% of average load 0.119650 LDB: TIME 8243.56 LOAD: AVG 0.11965 MAX 0.170165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.531 MB LDB: TIME 8243.56 LOAD: AVG 0.11965 MAX 0.170165 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.605 MB LDB: TIME 8243.56 LOAD: AVG 0.11965 MAX 0.170165 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.605 MB LDB: ============== END OF LOAD BALANCING =============== 8243.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8243.57 PRESSURE: 3153000 -76.0824 17.7994 37.2838 17.7997 -124.333 61.2729 37.2839 61.2735 -275.457 GPRESSURE: 3153000 -104.865 46.6544 50.9178 -11.0379 -79.5334 -3.74739 25.9936 73.3319 -190.235 PRESSAVG: 3153000 -1.18335 -2.56395 3.89075 -2.56396 4.02199 7.04757 3.89074 7.04757 -9.00693 GPRESSAVG: 3153000 -1.25104 -2.57008 3.71333 -2.3958 3.94773 6.63376 4.38331 7.52502 -8.97177 TIMING: 3153000 CPU: 8241.86, 0.00258107/step Wall: 8241.86, 0.00258107/step, 4.90906 hours remaining, 206.023438 MB of memory in use. ENERGY: 3153000 674.9320 1896.7851 1835.5122 118.9561 -212878.9984 17957.0233 0.0000 0.0000 34502.2795 -155893.5103 298.6889 -190395.7898 -155803.1967 299.1160 -158.6243 -124.8779 561780.4406 -2.0561 -2.0917 PRESSURE: 3154000 -193.563 0.216682 -31.5366 0.217147 -42.3148 84.7097 -31.5355 84.7114 -143.975 GPRESSURE: 3154000 -94.6564 -14.5711 73.5106 -132.504 -60.3907 67.9994 -88.5369 126.055 -141.402 PRESSAVG: 3154000 -13.0509 2.89244 4.76015 2.89246 2.14084 25.2824 4.76013 25.2824 13.3077 GPRESSAVG: 3154000 -12.8969 2.80698 4.68904 2.68414 2.19419 25.2351 4.51163 25.1823 13.0919 TIMING: 3154000 CPU: 8244.42, 0.00256773/step Wall: 8244.42, 0.00256773/step, 4.88297 hours remaining, 206.164062 MB of memory in use. ENERGY: 3154000 632.6562 1935.9918 1829.7223 97.0773 -212725.6537 17940.7965 0.0000 0.0000 34609.0316 -155680.3779 299.6130 -190289.4095 -155585.6253 299.0705 -126.6176 -98.8163 563364.1607 0.7992 0.7964 PRESSURE: 3155000 -83.4104 169.209 -56.9241 169.208 -236.919 21.9341 -56.9246 21.9341 8.17482 GPRESSURE: 3155000 -93.1053 308.133 -102.983 153.407 -165.247 2.49274 -54.7736 65.6165 44.0689 PRESSAVG: 3155000 5.03254 10.5516 -15.5432 10.5516 17.0642 9.16522 -15.5432 9.16519 -10.2861 GPRESSAVG: 3155000 4.90456 10.5796 -15.6102 10.883 16.7606 8.9144 -15.5558 9.26912 -9.9829 TIMING: 3155000 CPU: 8246.99, 0.00256271/step Wall: 8246.99, 0.00256271/step, 4.87271 hours remaining, 206.164062 MB of memory in use. ENERGY: 3155000 641.2964 1962.2822 1822.8676 104.4287 -213140.1431 18128.4134 0.0000 0.0000 34476.3812 -156004.4735 298.4647 -190480.8548 -155909.0807 298.9272 -104.0517 -71.4279 562681.1495 3.9369 3.8941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3155000 WRITING VELOCITIES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3155000 WRITING COORDINATES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3156000 -71.6417 -77.3338 -161.873 -77.3336 -161.095 88.0611 -161.873 88.0593 -160.755 GPRESSURE: 3156000 -63.8173 -51.2252 -115.292 -79.8523 -38.2181 146.577 -174.866 116.641 -194.897 PRESSAVG: 3156000 -4.34247 -1.87205 -27.7207 -1.87204 2.89411 24.07 -27.7206 24.07 1.15665 GPRESSAVG: 3156000 -4.41585 -1.82953 -27.3229 -1.99119 3.07745 24.206 -27.9839 24.1006 0.854037 TIMING: 3156000 CPU: 8249.57, 0.00257908/step Wall: 8249.57, 0.00257908/step, 4.90312 hours remaining, 206.164062 MB of memory in use. ENERGY: 3156000 650.0165 1893.8952 1793.9500 104.7572 -213215.2958 18079.5032 0.0000 0.0000 34340.3722 -156352.8015 297.2872 -190693.1737 -156247.2311 297.8981 -131.1638 -98.9774 561498.4095 -0.0972 -0.1615 LDB: ============= START OF LOAD BALANCING ============== 8253.59 LDB: ============== END OF LOAD BALANCING =============== 8253.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8253.59 LDB: ============= START OF LOAD BALANCING ============== 8253.85 LDB: Largest compute 5785 load 0.022239 is 18.6% of average load 0.119656 LDB: Average compute 0.001359 is 1.1% of average load 0.119656 LDB: TIME 8253.85 LOAD: AVG 0.119656 MAX 0.167565 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.352 MB LDB: TIME 8253.85 LOAD: AVG 0.119656 MAX 0.167565 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.559 MB LDB: TIME 8253.85 LOAD: AVG 0.119656 MAX 0.167565 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.559 MB LDB: ============== END OF LOAD BALANCING =============== 8253.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8253.86 PRESSURE: 3157000 62.7251 -116.656 -83.9017 -116.656 25.3743 178.694 -83.9015 178.696 331.068 GPRESSURE: 3157000 83.7555 -152.549 -127.933 -136.666 120.597 45.2932 -120.204 180.414 337.175 PRESSAVG: 3157000 10.0943 -30.5293 -4.71268 -30.5293 4.12373 18.53 -4.7127 18.53 1.2472 GPRESSAVG: 3157000 9.69334 -30.3976 -4.88372 -30.8916 4.1915 18.5479 -4.67953 18.5028 1.50874 TIMING: 3157000 CPU: 8252.15, 0.00258456/step Wall: 8252.15, 0.00258456/step, 4.91283 hours remaining, 205.218750 MB of memory in use. ENERGY: 3157000 608.2757 1870.1684 1832.3305 115.6475 -213253.0899 18390.6329 0.0000 0.0000 34479.0166 -155957.0183 298.4875 -190436.0349 -155867.4450 297.8155 139.7225 180.5091 561148.2497 5.1551 5.1312 PRESSURE: 3158000 140.86 -110.809 -210.981 -110.809 143.131 40.6655 -210.981 40.6661 47.9377 GPRESSURE: 3158000 174.814 -148.022 -166.615 -71.7744 138.535 -3.8929 -212.93 37.2087 111.324 PRESSAVG: 3158000 33.4053 9.06431 -25.6923 9.0643 -4.56007 -8.59399 -25.6923 -8.59401 -8.94551 GPRESSAVG: 3158000 33.8663 8.96861 -25.7125 9.34108 -4.68041 -8.92514 -25.3308 -8.54882 -9.3428 TIMING: 3158000 CPU: 8254.71, 0.00256239/step Wall: 8254.71, 0.00256239/step, 4.86997 hours remaining, 205.421875 MB of memory in use. ENERGY: 3158000 646.6393 1924.5332 1830.2775 98.4955 -213085.6807 18191.0366 0.0000 0.0000 34836.1347 -155558.5639 301.5791 -190394.6987 -155475.6244 299.1851 110.6430 141.5578 560805.4840 6.6332 6.6144 PRESSURE: 3159000 -205.956 -62.684 78.324 -62.6842 -239.738 32.6165 78.3238 32.6167 35.0316 GPRESSURE: 3159000 -183.136 -51.0809 6.30311 -75.8954 -203.798 12.8753 128.782 40.1156 65.8016 PRESSAVG: 3159000 -36.1915 -23.0156 3.89969 -23.0156 -0.749946 7.17057 3.89968 7.17063 22.1668 GPRESSAVG: 3159000 -36.3022 -22.9652 3.75668 -23.2737 -0.894311 7.18977 3.66069 6.82428 22.4981 TIMING: 3159000 CPU: 8257.28, 0.00256179/step Wall: 8257.28, 0.00256179/step, 4.86811 hours remaining, 205.632812 MB of memory in use. ENERGY: 3159000 623.7735 1875.5575 1824.8740 106.3782 -212809.9817 17859.9144 0.0000 0.0000 34620.1679 -155899.3162 299.7095 -190519.4841 -155800.0404 299.4133 -136.8874 -107.0439 562722.2782 -4.9249 -4.8995 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3160000 WRITING COORDINATES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3160000 53.3046 -150.582 34.9033 -150.581 -10.1582 -113.928 34.9028 -113.929 32.4258 GPRESSURE: 3160000 87.5453 -214.99 -32.0996 -100.847 -39.8596 -68.8645 70.4403 -89.785 117.361 PRESSAVG: 3160000 28.9202 -7.09588 0.922175 -7.09587 -30.2156 -11.1906 0.922178 -11.1906 7.08766 GPRESSAVG: 3160000 28.7192 -7.29997 0.762106 -6.96705 -30.3537 -11.0549 1.0709 -11.1438 7.14357 TIMING: 3160000 CPU: 8259.91, 0.0026386/step Wall: 8259.91, 0.0026386/step, 5.01333 hours remaining, 205.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160000 641.7220 1903.5348 1837.8563 111.8408 -213259.6075 18256.4298 0.0000 0.0000 34593.2658 -155914.9581 299.4766 -190508.2239 -155824.4442 298.9703 25.1907 55.0156 560767.0500 1.9308 1.8364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3160000 WRITING VELOCITIES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8263.94 LDB: ============== END OF LOAD BALANCING =============== 8263.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8263.94 LDB: ============= START OF LOAD BALANCING ============== 8264.2 LDB: Largest compute 5785 load 0.022261 is 18.6% of average load 0.119689 LDB: Average compute 0.001357 is 1.1% of average load 0.119689 LDB: TIME 8264.2 LOAD: AVG 0.119689 MAX 0.168806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 8264.2 LOAD: AVG 0.119689 MAX 0.168806 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: TIME 8264.2 LOAD: AVG 0.119689 MAX 0.168806 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8264.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8264.21 PRESSURE: 3161000 -43.2662 124.933 -100.209 124.934 -97.591 139.275 -100.21 139.275 -185.586 GPRESSURE: 3161000 36.8301 99.6968 -115.59 129.725 -91.7609 142.293 -40.8181 109.618 -178.926 PRESSAVG: 3161000 -29.6895 -12.845 -18.7972 -12.8451 -6.03915 1.03106 -18.7972 1.03108 24.3655 GPRESSAVG: 3161000 -30.1491 -12.9278 -18.8272 -12.8744 -5.86112 1.39586 -18.9593 0.65491 24.4141 TIMING: 3161000 CPU: 8262.49, 0.00257764/step Wall: 8262.49, 0.00257764/step, 4.89681 hours remaining, 205.101562 MB of memory in use. ENERGY: 3161000 614.9860 1930.5638 1849.1227 109.1639 -212801.8155 18053.4195 0.0000 0.0000 34237.4173 -156007.1424 296.3960 -190244.5596 -155914.5530 298.3963 -108.8144 -77.9523 563338.5705 -3.7877 -3.8654 PRESSURE: 3162000 -76.3796 -12.9311 -9.728 -12.9321 -3.33496 -156.162 -9.72758 -156.16 -49.6979 GPRESSURE: 3162000 -39.7138 -17.0994 -5.92123 -33.1824 5.03291 -123.652 -86.556 -175.767 -7.23076 PRESSAVG: 3162000 -7.63923 -43.0814 2.07024 -43.0814 0.0484958 -15.6153 2.07025 -15.6152 8.10977 GPRESSAVG: 3162000 -7.52584 -43.3768 2.4332 -43.1362 -0.183296 -16.295 1.95581 -15.4288 8.11101 TIMING: 3162000 CPU: 8265.05, 0.00256198/step Wall: 8265.05, 0.00256198/step, 4.86634 hours remaining, 205.101562 MB of memory in use. ENERGY: 3162000 609.5277 1868.7679 1825.0060 101.9089 -213111.9301 18209.2377 0.0000 0.0000 34371.6723 -156125.8096 297.5582 -190497.4819 -156032.0627 297.8959 -43.1375 -13.9705 562609.6851 0.1730 0.1340 PRESSURE: 3163000 101.705 98.3233 14.6933 98.3228 -163.909 -37.178 14.6938 -37.1772 62.0432 GPRESSURE: 3163000 148.34 67.6336 66.1102 25.6528 -105.187 -47.4699 10.0969 73.1089 58.4608 PRESSAVG: 3163000 16.2634 -5.80161 -7.24206 -5.80159 -58.8006 -8.08288 -7.24209 -8.08285 24.6478 GPRESSAVG: 3163000 16.1714 -5.66737 -7.13463 -5.52929 -58.8391 -8.10759 -7.14836 -7.91604 24.7343 TIMING: 3163000 CPU: 8267.62, 0.00256138/step Wall: 8267.62, 0.00256138/step, 4.86448 hours remaining, 205.101562 MB of memory in use. ENERGY: 3163000 635.2231 1910.4025 1789.7162 108.9616 -213448.0067 18233.3494 0.0000 0.0000 34682.4823 -156087.8717 300.2489 -190770.3540 -155991.0781 297.9862 -0.0534 33.8711 560807.8362 -5.9631 -5.9778 PRESSURE: 3164000 -2.64745 -9.47174 81.537 -9.47302 185.865 -10.4763 81.5359 -10.4761 173.352 GPRESSURE: 3164000 67.594 8.81035 135.319 -2.03703 237.141 -0.653034 128.714 -9.45934 155.272 PRESSAVG: 3164000 39.6119 -1.57241 -62.7712 -1.5724 -34.3025 -8.01564 -62.7712 -8.01566 -4.39526 GPRESSAVG: 3164000 39.8675 -1.65654 -63.0117 -1.36251 -34.2275 -8.1967 -62.5332 -7.87899 -4.55644 TIMING: 3164000 CPU: 8270.18, 0.00256561/step Wall: 8270.18, 0.00256561/step, 4.87181 hours remaining, 205.101562 MB of memory in use. ENERGY: 3164000 667.8890 1866.5442 1828.0381 109.8729 -213391.4926 18498.1838 0.0000 0.0000 34329.5238 -156091.4408 297.1933 -190420.9646 -155997.0948 298.0960 118.8566 153.3357 561868.1503 0.3047 0.3612 LDB: ============= START OF LOAD BALANCING ============== 8274.2 LDB: ============== END OF LOAD BALANCING =============== 8274.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8274.2 LDB: ============= START OF LOAD BALANCING ============== 8274.45 LDB: Largest compute 5785 load 0.023111 is 19.3% of average load 0.119634 LDB: Average compute 0.001360 is 1.1% of average load 0.119634 LDB: TIME 8274.46 LOAD: AVG 0.119634 MAX 0.168489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.16 MB LDB: TIME 8274.46 LOAD: AVG 0.119634 MAX 0.168489 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.164 MB LDB: TIME 8274.46 LOAD: AVG 0.119634 MAX 0.168489 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.164 MB LDB: ============== END OF LOAD BALANCING =============== 8274.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8274.46 PRESSURE: 3165000 120.403 -33.6031 -27.2488 -33.6039 123.908 -65.6785 -27.25 -65.6794 133.958 GPRESSURE: 3165000 120.015 -43.8721 -42.619 -69.1719 149.625 -58.1122 -13.3497 -137.198 225.002 PRESSAVG: 3165000 25.8213 26.8007 -0.475591 26.8007 -22.6205 1.09532 -0.475592 1.09534 -12.8861 GPRESSAVG: 3165000 25.8667 26.812 -0.566586 26.7646 -22.6944 1.30456 -0.816056 0.947492 -12.8654 TIMING: 3165000 CPU: 8272.75, 0.00257172/step Wall: 8272.75, 0.00257172/step, 4.88269 hours remaining, 206.843750 MB of memory in use. ENERGY: 3165000 650.5652 1882.6860 1843.5763 116.7881 -213173.9347 18436.4080 0.0000 0.0000 34445.7419 -155798.1692 298.1994 -190243.9110 -155706.5637 298.9289 126.0897 164.8805 561233.3158 -3.2285 -3.2310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3165000 WRITING COORDINATES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3166000 186.598 -124.879 42.8327 -124.879 -76.8192 -131.645 42.832 -131.645 230.525 GPRESSURE: 3166000 234.333 -89.8241 50.3303 -76.6224 -27.8535 -117.761 -0.909474 -190.577 217.181 PRESSAVG: 3166000 -4.07631 13.5242 16.7081 13.5243 -1.443 -2.91616 16.7081 -2.91618 5.48415 GPRESSAVG: 3166000 -4.07489 13.6546 16.994 13.2053 -1.15051 -2.78269 17.0115 -3.25767 5.58669 TIMING: 3166000 CPU: 8277.41, 0.00465938/step Wall: 8277.41, 0.00465938/step, 8.84506 hours remaining, 206.914062 MB of memory in use. ENERGY: 3166000 671.9208 1818.5102 1819.1008 113.4062 -213058.4888 18427.4546 0.0000 0.0000 34360.7774 -155847.3188 297.4639 -190208.0962 -155757.5427 298.8588 113.4346 141.2201 562655.3094 -0.0117 0.1204 PRESSURE: 3167000 46.6278 -193.205 -99.4936 -193.204 70.6772 -32.2649 -99.4937 -32.2659 18.6411 GPRESSURE: 3167000 70.9085 -147.323 -119.581 -231.303 98.0829 42.0635 -14.8404 2.76468 72.5395 PRESSAVG: 3167000 -30.026 -52.6442 -2.63792 -52.6442 20.0182 -21.2347 -2.63791 -21.2347 5.7834 GPRESSAVG: 3167000 -29.9301 -52.6549 -2.95132 -52.7909 20.0338 -21.3695 -2.58508 -21.1836 5.75607 TIMING: 3167000 CPU: 8279.98, 0.00256491/step Wall: 8279.98, 0.00256491/step, 4.86835 hours remaining, 207.117188 MB of memory in use. ENERGY: 3167000 620.9310 1894.6376 1834.9185 108.0847 -212640.1799 18006.0536 0.0000 0.0000 34384.4160 -155791.1386 297.6685 -190175.5545 -155693.0867 298.4604 45.3154 80.5103 562061.1782 -1.4081 -1.3801 PRESSURE: 3168000 -139.029 98.9376 31.4177 98.9362 -36.8681 -142.328 31.4169 -142.327 8.14196 GPRESSURE: 3168000 -147.919 155.786 55.0311 67.7993 49.2788 -99.169 45.7071 -186.095 29.3102 PRESSAVG: 3168000 -29.3948 -19.186 -1.75927 -19.186 7.17317 -22.9341 -1.75925 -22.9341 28.0468 GPRESSAVG: 3168000 -29.3874 -19.5937 -1.49755 -18.7132 7.38248 -22.7931 -1.78784 -22.9344 27.9575 TIMING: 3168000 CPU: 8282.54, 0.00255922/step Wall: 8282.54, 0.00255922/step, 4.85683 hours remaining, 207.117188 MB of memory in use. ENERGY: 3168000 623.4240 1891.4105 1816.4875 112.2467 -212820.1116 18013.2794 0.0000 0.0000 34850.3780 -155512.8855 301.7024 -190363.2634 -155412.5337 299.3286 -55.9183 -23.1099 562880.9991 1.9417 1.9842 LDB: ============= START OF LOAD BALANCING ============== 8286.56 LDB: ============== END OF LOAD BALANCING =============== 8286.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8286.56 LDB: ============= START OF LOAD BALANCING ============== 8286.82 LDB: Largest compute 5786 load 0.020548 is 17.2% of average load 0.119603 LDB: Average compute 0.001351 is 1.1% of average load 0.119603 LDB: TIME 8286.82 LOAD: AVG 0.119603 MAX 0.171614 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 8286.82 LOAD: AVG 0.119603 MAX 0.171614 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 8286.82 LOAD: AVG 0.119603 MAX 0.171614 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: ============== END OF LOAD BALANCING =============== 8286.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8286.83 PRESSURE: 3169000 53.8796 96.4743 -123.135 96.4736 -226.286 -74.8697 -123.134 -74.8703 -18.4261 GPRESSURE: 3169000 86.8492 125.542 -26.9312 66.3393 -176.872 -22.6251 -143.39 -69.2644 2.08041 PRESSAVG: 3169000 3.62252 8.32101 0.797645 8.321 -34.2662 2.78829 0.79763 2.78831 29.5814 GPRESSAVG: 3169000 3.72647 8.95147 0.551089 7.80132 -34.2443 2.52604 1.02105 2.79738 29.7357 TIMING: 3169000 CPU: 8285.12, 0.00258007/step Wall: 8285.12, 0.00258007/step, 4.89569 hours remaining, 206.074219 MB of memory in use. ENERGY: 3169000 679.8520 1882.8883 1848.1280 115.3040 -213179.2679 18344.4502 0.0000 0.0000 34650.0683 -155658.5771 299.9683 -190308.6454 -155564.0246 299.8478 -63.6110 -29.3140 563079.5501 -0.3541 -0.2607 PRESSURE: 3170000 -345.785 -145.07 -13.9086 -145.07 -45.7535 77.3526 -13.9093 77.353 -338.256 GPRESSURE: 3170000 -273.534 -145.874 -31.5116 -117.935 -54.5535 138.552 0.558424 147.123 -308.796 PRESSAVG: 3170000 17.6017 -14.1582 -8.36955 -14.1582 -26.2853 -11.8 -8.36956 -11.7999 24.6422 GPRESSAVG: 3170000 17.6263 -14.3043 -8.41398 -13.7326 -26.5423 -11.676 -8.7017 -11.9729 24.9997 TIMING: 3170000 CPU: 8287.68, 0.00256302/step Wall: 8287.68, 0.00256302/step, 4.86262 hours remaining, 206.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170000 598.3912 1830.1217 1818.6288 106.0125 -212849.2350 17871.7682 0.0000 0.0000 34748.5713 -155875.7413 300.8211 -190624.3126 -155774.7396 299.0530 -243.2648 -212.2948 564512.3977 5.3195 5.3612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3170000 WRITING COORDINATES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3171000 20.2712 -55.1425 -60.9844 -55.142 -97.8976 125.394 -60.9836 125.393 60.8591 GPRESSURE: 3171000 78.8242 -114.6 -61.7678 -90.9959 -113.641 64.347 -79.0604 146.202 136.572 PRESSAVG: 3171000 21.2762 -13.7071 1.54396 -13.7071 11.1395 2.03392 1.544 2.03396 -25.0192 GPRESSAVG: 3171000 21.3406 -13.6928 1.74281 -13.7646 11.133 1.67776 2.0298 2.15152 -25.0238 TIMING: 3171000 CPU: 8290.26, 0.002586/step Wall: 8290.26, 0.002586/step, 4.90549 hours remaining, 206.402344 MB of memory in use. ENERGY: 3171000 660.4018 1884.6371 1837.6034 100.8870 -213068.5589 18297.3140 0.0000 0.0000 34376.9086 -155910.8071 297.6035 -190287.7157 -155813.8308 298.9589 -5.5891 33.9183 562467.7154 2.4655 2.4833 PRESSURE: 3172000 -7.53664 -1.9488 -30.1078 -1.94743 183.792 -101.263 -30.1085 -101.262 126.006 GPRESSURE: 3172000 31.8319 -31.5393 -173.291 -48.0859 197.899 -105.412 72.072 -74.8794 180.17 PRESSAVG: 3172000 25.6151 -26.489 19.6434 -26.4889 -22.156 -4.53084 19.6434 -4.53082 11.8009 GPRESSAVG: 3172000 25.4618 -26.5792 18.8914 -26.8486 -22.0861 -4.38192 19.5493 -4.73714 11.8109 TIMING: 3172000 CPU: 8292.83, 0.00256667/step Wall: 8292.83, 0.00256667/step, 4.86811 hours remaining, 206.402344 MB of memory in use. ENERGY: 3172000 649.9631 1855.3277 1812.5499 112.5215 -213045.6082 18347.9537 0.0000 0.0000 34590.2680 -155677.0243 299.4506 -190267.2923 -155583.4071 298.9392 100.7540 136.6338 561992.0110 5.0867 5.0622 LDB: ============= START OF LOAD BALANCING ============== 8296.85 LDB: ============== END OF LOAD BALANCING =============== 8296.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8296.85 LDB: ============= START OF LOAD BALANCING ============== 8297.11 LDB: Largest compute 5786 load 0.021315 is 17.8% of average load 0.119688 LDB: Average compute 0.001359 is 1.1% of average load 0.119688 LDB: TIME 8297.11 LOAD: AVG 0.119688 MAX 0.171385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.363 MB LDB: TIME 8297.11 LOAD: AVG 0.119688 MAX 0.171385 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.363 MB LDB: TIME 8297.11 LOAD: AVG 0.119688 MAX 0.171385 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.363 MB LDB: ============== END OF LOAD BALANCING =============== 8297.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8297.12 PRESSURE: 3173000 312.19 73.1495 244.006 73.1495 -34.4888 -102.665 244.006 -102.664 59.8881 GPRESSURE: 3173000 310.504 84.6122 211.091 47.2079 6.10116 -155.054 226.997 -39.6474 112.728 PRESSAVG: 3173000 -34.2466 -20.777 -15.9018 -20.777 20.7953 -32.3369 -15.9018 -32.3369 24.0944 GPRESSAVG: 3173000 -34.1152 -20.8015 -15.5979 -20.4851 20.7641 -31.9969 -16.0778 -32.3728 24.1928 TIMING: 3173000 CPU: 8295.42, 0.00258606/step Wall: 8295.42, 0.00258606/step, 4.90418 hours remaining, 205.035156 MB of memory in use. ENERGY: 3173000 609.2032 1876.7674 1844.2531 109.0629 -213245.6903 18400.3696 0.0000 0.0000 34504.5656 -155901.4686 298.7087 -190406.0342 -155803.6123 299.2666 112.5296 143.1111 562925.4046 3.5477 3.6139 PRESSURE: 3174000 67.1215 -61.1784 111.625 -61.1791 -28.3433 -134.746 111.623 -134.744 -114.204 GPRESSURE: 3174000 86.7573 -111.384 98.812 -56.0637 12.1221 -157.857 117.492 -93.2646 -87.3066 PRESSAVG: 3174000 16.4001 15.5288 -8.25778 15.5288 57.788 -5.48675 -8.2578 -5.48676 -53.1757 GPRESSAVG: 3174000 16.3707 15.8643 -7.88797 15.2461 57.8963 -5.7538 -8.64464 -5.16763 -53.2942 TIMING: 3174000 CPU: 8297.98, 0.00256295/step Wall: 8297.98, 0.00256295/step, 4.85964 hours remaining, 205.101562 MB of memory in use. ENERGY: 3174000 645.4192 1864.0418 1838.9882 111.6473 -213357.6929 18261.3012 0.0000 0.0000 34685.7632 -155950.5320 300.2773 -190636.2952 -155853.9422 299.0285 -25.1419 3.8576 562448.0417 7.0041 6.9909 PRESSURE: 3175000 44.9043 -94.8736 16.1231 -94.8745 139.779 190.61 16.124 190.611 -12.1418 GPRESSURE: 3175000 70.2013 -81.9198 102.72 -75.9548 169.059 189.966 -0.415698 196.197 28.1992 PRESSAVG: 3175000 14.5499 22.5847 5.25464 22.5847 3.34499 24.7426 5.25465 24.7427 -8.57237 GPRESSAVG: 3175000 14.6763 22.2778 4.87124 22.9604 3.05858 24.5116 5.634 24.5735 -8.71642 TIMING: 3175000 CPU: 8300.55, 0.00256613/step Wall: 8300.55, 0.00256613/step, 4.86496 hours remaining, 205.101562 MB of memory in use. ENERGY: 3175000 628.3585 1852.7229 1854.0483 100.6127 -213434.2131 18318.7120 0.0000 0.0000 34462.9597 -156216.7990 298.3485 -190679.7587 -156121.2737 298.8356 57.5140 89.1533 561061.3872 3.1075 3.0062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3175000 WRITING COORDINATES TO RESTART FILE AT STEP 3175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3176000 -277.796 3.68477 -29.0723 3.68387 -88.2233 103.303 -29.0725 103.304 -123.733 GPRESSURE: 3176000 -229.141 107.337 -105.119 16.0542 -76.6051 107.152 -52.8669 94.0146 -82.9995 PRESSAVG: 3176000 -41.263 -29.104 1.62073 -29.1041 4.79807 -20.2194 1.62074 -20.2193 29.0245 GPRESSAVG: 3176000 -41.5812 -28.9267 1.75392 -29.2488 4.81715 -20.2848 1.26916 -19.8535 29.4174 TIMING: 3176000 CPU: 8303.23, 0.00268603/step Wall: 8303.23, 0.00268603/step, 5.09152 hours remaining, 205.304688 MB of memory in use. ENERGY: 3176000 644.2175 1909.4313 1846.1081 111.5871 -213004.5540 18098.9455 0.0000 0.0000 34336.4181 -156057.8464 297.2530 -190394.2645 -155962.1533 297.6088 -163.2509 -129.5818 563279.6462 -2.4802 -2.4489 LDB: ============= START OF LOAD BALANCING ============== 8307.25 LDB: ============== END OF LOAD BALANCING =============== 8307.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8307.26 LDB: ============= START OF LOAD BALANCING ============== 8307.51 LDB: Largest compute 5785 load 0.022264 is 18.6% of average load 0.119627 LDB: Average compute 0.001360 is 1.1% of average load 0.119627 LDB: TIME 8307.52 LOAD: AVG 0.119627 MAX 0.170618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 8307.52 LOAD: AVG 0.119627 MAX 0.170618 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: TIME 8307.52 LOAD: AVG 0.119627 MAX 0.170618 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8307.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8307.52 PRESSURE: 3177000 -55.5266 192.308 -95.8331 192.309 306.293 76.0485 -95.8341 76.05 -96.3722 GPRESSURE: 3177000 12.776 269.957 -124.044 181.714 341.446 195.202 -126.14 41.5707 -90.1099 PRESSAVG: 3177000 -36.8242 31.3691 19.8986 31.3691 57.3192 6.39107 19.8986 6.39102 -15.9987 GPRESSAVG: 3177000 -36.6071 31.3068 20.0386 31.2211 57.3806 6.66294 20.1014 6.1118 -16.2593 TIMING: 3177000 CPU: 8305.82, 0.00258598/step Wall: 8305.82, 0.00258598/step, 4.90116 hours remaining, 205.101562 MB of memory in use. ENERGY: 3177000 623.0723 1845.7854 1814.5718 105.8954 -213443.4974 18313.7293 0.0000 0.0000 34356.0804 -156384.3628 297.4232 -190740.4432 -156295.3986 297.6228 51.4648 88.0374 562005.9512 1.4988 1.5047 PRESSURE: 3178000 4.55849 -3.47679 26.022 -3.47757 7.706 8.30861 26.0232 8.30954 -167.437 GPRESSURE: 3178000 59.1994 -51.9091 85.0036 -0.0663069 57.9548 74.9809 16.9623 -6.68283 -169.378 PRESSAVG: 3178000 -20.7539 -10.8435 44.1792 -10.8435 18.2769 6.11268 44.1792 6.11262 -9.96369 GPRESSAVG: 3178000 -20.5046 -10.8711 44.1567 -10.9251 17.8874 5.83538 43.9961 6.26402 -9.95005 TIMING: 3178000 CPU: 8308.39, 0.00256698/step Wall: 8308.39, 0.00256698/step, 4.86443 hours remaining, 205.429688 MB of memory in use. ENERGY: 3178000 646.4178 1939.0579 1817.7746 101.8200 -213264.8703 18122.9204 0.0000 0.0000 34511.8841 -156124.9956 298.7720 -190636.8797 -156036.9771 297.4385 -51.7242 -17.4078 561096.2714 -4.1469 -4.1891 PRESSURE: 3179000 132.692 -114.993 200.534 -114.993 240.746 139.123 200.534 139.124 83.5013 GPRESSURE: 3179000 194.93 -248.685 240.591 -102.379 222.43 169.24 131.882 126.011 135.157 PRESSAVG: 3179000 13.9571 -24.3189 3.26546 -24.3189 -4.47756 35.3842 3.26546 35.3842 5.64409 GPRESSAVG: 3179000 14.1458 -24.1839 3.27682 -24.1685 -4.61119 35.7818 2.9139 34.9206 5.46248 TIMING: 3179000 CPU: 8310.94, 0.00255767/step Wall: 8310.94, 0.00255767/step, 4.84608 hours remaining, 205.429688 MB of memory in use. ENERGY: 3179000 630.5879 1863.2785 1796.8143 100.9796 -213292.1249 18423.2066 0.0000 0.0000 34455.7858 -156021.4723 298.2864 -190477.2580 -155925.1131 298.2575 152.3131 184.1721 560048.8299 5.0412 4.9990 PRESSURE: 3180000 40.7484 -45.2928 130.822 -45.2918 104.301 -51.8012 130.82 -51.8003 12.6665 GPRESSURE: 3180000 78.7747 -109.772 78.7906 -26.9307 119.88 -99.5737 143.985 -22.3819 49.0081 PRESSAVG: 3180000 24.4657 8.02741 -7.55176 8.02745 -19.4888 15.4726 -7.55175 15.4726 9.24556 GPRESSAVG: 3180000 24.1436 7.82536 -7.75953 7.62888 -19.4067 14.997 -7.60325 16.01 9.28789 TIMING: 3180000 CPU: 8313.51, 0.00256361/step Wall: 8313.51, 0.00256361/step, 4.85661 hours remaining, 205.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180000 607.9755 1873.5057 1865.6255 95.7770 -213023.7975 18259.4464 0.0000 0.0000 34575.1857 -155746.2817 299.3200 -190321.4674 -155650.4734 299.3032 52.5721 82.5541 562161.5126 4.7409 4.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3180000 WRITING COORDINATES TO RESTART FILE AT STEP 3180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8317.55 LDB: ============== END OF LOAD BALANCING =============== 8317.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8317.55 LDB: ============= START OF LOAD BALANCING ============== 8317.8 LDB: Largest compute 5785 load 0.022439 is 18.8% of average load 0.119617 LDB: Average compute 0.001355 is 1.1% of average load 0.119617 LDB: TIME 8317.81 LOAD: AVG 0.119617 MAX 0.167594 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.41 MB LDB: TIME 8317.81 LOAD: AVG 0.119617 MAX 0.167594 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: TIME 8317.81 LOAD: AVG 0.119617 MAX 0.167594 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8317.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8317.81 PRESSURE: 3181000 183.493 -100.512 -116.671 -100.513 146.378 66.4916 -116.671 66.4919 173.442 GPRESSURE: 3181000 254.876 -74.3105 -178.759 -148.574 139.753 33.9158 -48.2139 87.7922 213.951 PRESSAVG: 3181000 7.70815 -16.8336 -5.2115 -16.8336 22.4654 -9.18833 -5.21151 -9.18837 -25.7879 GPRESSAVG: 3181000 7.73056 -16.4133 -5.08467 -17.0921 22.3973 -9.08533 -5.02677 -9.25294 -25.8159 TIMING: 3181000 CPU: 8316.09, 0.00258792/step Wall: 8316.09, 0.00258792/step, 4.90195 hours remaining, 205.863281 MB of memory in use. ENERGY: 3181000 653.1351 1884.5931 1814.9961 106.8143 -212812.4763 18259.5846 0.0000 0.0000 34579.3721 -155513.9809 299.3563 -190093.3530 -155425.2133 299.3088 167.7711 202.8599 561057.1190 1.4619 1.4373 PRESSURE: 3182000 96.4163 -99.3069 6.98283 -99.307 105.923 160.848 6.98242 160.849 118.146 GPRESSURE: 3182000 99.2526 -198.094 -16.7442 -86.1743 137.528 269.435 43.5661 96.5899 191.723 PRESSAVG: 3182000 -22.704 -3.81648 -36.9563 -3.8165 13.3163 0.0794044 -36.9563 0.0794126 4.26657 GPRESSAVG: 3182000 -22.7179 -4.21799 -37.0633 -3.55587 13.0805 0.372509 -37.3456 0.0143697 4.47963 TIMING: 3182000 CPU: 8318.65, 0.00255773/step Wall: 8318.65, 0.00255773/step, 4.84406 hours remaining, 206.066406 MB of memory in use. ENERGY: 3182000 649.1546 1877.3124 1848.4569 106.4470 -212390.9079 18063.5538 0.0000 0.0000 34512.3834 -155333.5997 298.7764 -189845.9831 -155231.8260 300.1929 106.8285 142.8344 560747.8366 -1.7070 -1.7192 PRESSURE: 3183000 -352.006 39.6892 -89.8689 39.6894 23.7302 -86.9554 -89.8692 -86.9557 86.4579 GPRESSURE: 3183000 -282.123 46.2596 -95.6124 -3.07808 28.3499 -93.8598 6.98612 -37.5503 110.248 PRESSAVG: 3183000 2.33008 -14.6924 19.1116 -14.6924 -26.6403 13.6537 19.1116 13.6536 34.1795 GPRESSAVG: 3183000 2.06657 -14.6369 19.0788 -14.4345 -26.5328 13.0909 19.4563 13.8088 34.3112 TIMING: 3183000 CPU: 8321.21, 0.00256076/step Wall: 8321.21, 0.00256076/step, 4.84908 hours remaining, 206.066406 MB of memory in use. ENERGY: 3183000 645.8659 1893.0508 1819.4664 108.7200 -212712.5813 17943.6235 0.0000 0.0000 34501.5972 -155800.2575 298.6830 -190301.8547 -155702.1194 299.7015 -80.6061 -47.8418 561404.8697 3.2897 3.2817 PRESSURE: 3184000 -211.172 69.5104 122.28 69.5098 -141.942 13.0288 122.278 13.0284 -89.5899 GPRESSURE: 3184000 -201.603 116.202 96.0558 103.799 -65.7415 -32.5875 90.7784 3.86604 -79.1472 PRESSAVG: 3184000 -42.6038 7.52872 -8.38934 7.5287 37.0698 7.31731 -8.38935 7.31735 -1.85501 GPRESSAVG: 3184000 -42.6483 7.48729 -8.03545 7.48153 37.2386 7.39991 -8.2497 6.75765 -1.81134 TIMING: 3184000 CPU: 8323.77, 0.0025572/step Wall: 8323.77, 0.0025572/step, 4.84162 hours remaining, 206.066406 MB of memory in use. ENERGY: 3184000 694.7961 1895.3861 1831.7947 100.5708 -212756.2646 18053.8283 0.0000 0.0000 34414.0050 -155765.8836 297.9247 -190179.8886 -155676.5871 298.4780 -147.5679 -115.4974 562780.4407 -2.4630 -2.4070 LDB: ============= START OF LOAD BALANCING ============== 8327.79 LDB: ============== END OF LOAD BALANCING =============== 8327.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8327.79 LDB: ============= START OF LOAD BALANCING ============== 8328.05 LDB: Largest compute 5786 load 0.023292 is 19.5% of average load 0.119699 LDB: Average compute 0.001356 is 1.1% of average load 0.119699 LDB: TIME 8328.05 LOAD: AVG 0.119699 MAX 0.171901 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 8328.05 LOAD: AVG 0.119699 MAX 0.171901 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: TIME 8328.05 LOAD: AVG 0.119699 MAX 0.171901 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: ============== END OF LOAD BALANCING =============== 8328.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8328.06 PRESSURE: 3185000 101.025 171.309 27.2899 171.31 102.647 169.95 27.2897 169.948 -148.291 GPRESSURE: 3185000 182.976 205.04 32.5815 154.189 111.115 146.652 14.7824 148.07 -155.611 PRESSAVG: 3185000 -8.51513 17.9675 2.22011 17.9676 -1.79061 15.0967 2.2201 15.0967 -2.84789 GPRESSAVG: 3185000 -8.49452 18.0893 1.73007 17.996 -1.7745 14.6229 2.52205 15.658 -3.176 TIMING: 3185000 CPU: 8326.35, 0.00257723/step Wall: 8326.35, 0.00257723/step, 4.87884 hours remaining, 205.671875 MB of memory in use. ENERGY: 3185000 632.6705 1896.8091 1826.2526 102.7925 -212899.6357 18200.3280 0.0000 0.0000 34763.9815 -155476.8016 300.9545 -190240.7832 -155380.5562 298.7999 18.4601 46.1600 561722.3279 -4.3845 -4.4817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3185000 WRITING VELOCITIES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3185000 WRITING COORDINATES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3186000 17.7143 63.6506 -1.57356 63.6513 -44.9253 15.7664 -1.5744 15.7657 -327.71 GPRESSURE: 3186000 80.4326 21.3793 -53.6307 97.3614 -63.3231 -29.1146 9.2248 -52.8574 -289.897 PRESSAVG: 3186000 25.4675 31.596 14.4305 31.596 11.5045 3.11926 14.4305 3.11921 -28.3843 GPRESSAVG: 3186000 25.3801 31.6334 14.3459 31.1038 11.1449 3.94008 14.1788 2.49563 -27.9735 TIMING: 3186000 CPU: 8328.92, 0.00257317/step Wall: 8328.92, 0.00257317/step, 4.87044 hours remaining, 206.000000 MB of memory in use. ENERGY: 3186000 697.1966 1917.9857 1862.6985 115.7965 -212481.0327 17888.0658 0.0000 0.0000 34464.1468 -155535.1427 298.3588 -189999.2895 -155449.7868 299.8278 -118.3071 -90.9291 563457.6787 2.8626 2.8505 PRESSURE: 3187000 -126.092 123.021 66.1239 123.022 121.621 -227.378 66.1247 -227.378 48.9125 GPRESSURE: 3187000 -88.9795 123.93 89.9651 30.4873 151.705 -166.675 -26.1511 -250.527 92.8306 PRESSAVG: 3187000 -24.5201 1.15653 5.14106 1.15649 17.6356 -10.92 5.14105 -10.92 15.6343 GPRESSAVG: 3187000 -24.3646 0.881614 5.38629 1.99663 17.7076 -10.7437 4.96564 -11.0704 15.4919 TIMING: 3187000 CPU: 8331.47, 0.00255347/step Wall: 8331.47, 0.00255347/step, 4.83243 hours remaining, 206.000000 MB of memory in use. ENERGY: 3187000 618.2150 1903.6562 1850.3921 107.0983 -212581.1509 18129.3203 0.0000 0.0000 34649.9738 -155322.4953 299.9675 -189972.4691 -155225.7826 300.2244 14.8137 51.8521 564060.5139 2.9166 2.9449 PRESSURE: 3188000 286.221 77.2611 -90.8293 77.2616 35.5738 145.123 -90.8291 145.123 132.708 GPRESSURE: 3188000 332.891 13.1915 -71.5711 100.308 108.311 94.5449 -75.9955 120.792 113.997 PRESSAVG: 3188000 21.6418 10.2281 5.14325 10.2281 -32.9213 -9.01879 5.14325 -9.01877 23.948 GPRESSAVG: 3188000 21.702 10.1463 5.11918 9.78542 -32.7233 -9.26694 5.37499 -8.47543 23.6998 TIMING: 3188000 CPU: 8334.03, 0.00255468/step Wall: 8334.03, 0.00255468/step, 4.83402 hours remaining, 206.203125 MB of memory in use. ENERGY: 3188000 634.9767 1913.9377 1833.9230 102.5944 -213145.5838 18384.6198 0.0000 0.0000 34724.3319 -155551.2003 300.6112 -190275.5322 -155459.2790 299.7837 151.5009 185.0660 561137.1466 4.2228 4.2262 LDB: ============= START OF LOAD BALANCING ============== 8338.05 LDB: ============== END OF LOAD BALANCING =============== 8338.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8338.05 LDB: ============= START OF LOAD BALANCING ============== 8338.31 LDB: Largest compute 5786 load 0.024147 is 20.2% of average load 0.119646 LDB: Average compute 0.001354 is 1.1% of average load 0.119646 LDB: TIME 8338.31 LOAD: AVG 0.119646 MAX 0.173345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 8338.31 LOAD: AVG 0.119646 MAX 0.173345 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 8338.31 LOAD: AVG 0.119646 MAX 0.173345 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8338.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8338.32 PRESSURE: 3189000 71.2022 -17.2981 -47.2815 -17.2981 158.569 6.10207 -47.281 6.10123 135.063 GPRESSURE: 3189000 101.823 -44.6901 -26.1543 11.8719 189.571 22.9154 -121.359 -14.6783 181.967 PRESSAVG: 3189000 -24.2278 17.6405 5.70847 17.6405 11.4701 23.1623 5.70845 23.1623 7.96767 GPRESSAVG: 3189000 -24.9316 17.5726 5.76188 17.6943 11.4812 22.8219 4.93149 22.7546 8.47445 TIMING: 3189000 CPU: 8336.61, 0.00258065/step Wall: 8336.61, 0.00258065/step, 4.88245 hours remaining, 207.355469 MB of memory in use. ENERGY: 3189000 648.9557 1941.4551 1827.9628 101.7911 -213536.3028 18652.5685 0.0000 0.0000 34499.8739 -155863.6958 298.6681 -190363.5696 -155768.8142 299.7466 121.6111 157.7872 561843.6348 -1.5967 -1.6587 PRESSURE: 3190000 -97.0586 -27.3259 -99.6435 -27.3248 144.773 44.6281 -99.6431 44.6269 225.493 GPRESSURE: 3190000 -61.7686 5.36362 34.8041 5.44672 231.694 72.5409 -133.279 131.515 214.797 PRESSAVG: 3190000 7.18162 -30.8636 3.40957 -30.8636 12.6912 -22.0068 3.40956 -22.0068 -11.8256 GPRESSAVG: 3190000 7.34831 -30.6293 3.17415 -30.6957 12.885 -21.566 4.07701 -22.2979 -12.4473 TIMING: 3190000 CPU: 8339.17, 0.00255966/step Wall: 8339.17, 0.00255966/step, 4.84202 hours remaining, 207.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190000 657.9937 1858.6804 1843.4590 111.8264 -212817.7290 18130.9065 0.0000 0.0000 34677.2530 -155537.6100 300.2036 -190214.8630 -155445.0048 299.2711 91.0691 128.2408 561589.8114 2.6824 2.5953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3190000 WRITING COORDINATES TO RESTART FILE AT STEP 3190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3191000 -271.495 184.14 -20.5775 184.141 -67.7048 125.491 -20.5777 125.492 118.195 GPRESSURE: 3191000 -212.94 160.882 -22.1018 83.5027 -36.658 179.519 -30.7987 80.362 128.074 PRESSAVG: 3191000 -10.369 -40.2707 -10.7385 -40.2707 -1.97178 2.21056 -10.7385 2.21055 27.1668 GPRESSAVG: 3191000 -10.2133 -40.0878 -10.1206 -40.5328 -2.32349 2.03511 -10.8271 2.32328 27.3452 TIMING: 3191000 CPU: 8341.83, 0.00265755/step Wall: 8341.83, 0.00265755/step, 5.02646 hours remaining, 207.355469 MB of memory in use. ENERGY: 3191000 643.2533 1899.4931 1841.3072 108.6184 -212806.3433 18053.4289 0.0000 0.0000 34512.7393 -155747.5031 298.7794 -190260.2424 -155647.4087 299.2427 -73.6683 -40.5079 563995.5843 4.9420 4.9361 PRESSURE: 3192000 43.5854 -28.3889 62.8128 -28.3884 -33.8376 53.559 62.813 53.5596 129.922 GPRESSURE: 3192000 83.589 56.6481 80.8798 -72.7718 20.9235 50.7871 -46.0651 20.6595 145.154 PRESSAVG: 3192000 -5.0464 7.86194 -3.68373 7.8619 -14.4664 29.0809 -3.68371 29.0809 37.1144 GPRESSAVG: 3192000 -5.13711 7.59067 -3.91127 7.99506 -14.2441 29.3376 -3.47613 29.4744 36.9115 TIMING: 3192000 CPU: 8344.38, 0.00255397/step Wall: 8344.38, 0.00255397/step, 4.82984 hours remaining, 207.355469 MB of memory in use. ENERGY: 3192000 647.7001 1891.2707 1846.2869 109.1776 -212899.2432 18212.8095 0.0000 0.0000 34514.5181 -155677.4804 298.7948 -190191.9985 -155585.6952 298.6909 46.5567 83.2223 560882.8563 5.8672 5.8434 LDB: ============= START OF LOAD BALANCING ============== 8348.4 LDB: ============== END OF LOAD BALANCING =============== 8348.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8348.4 LDB: ============= START OF LOAD BALANCING ============== 8348.66 LDB: Largest compute 5786 load 0.022944 is 19.2% of average load 0.119683 LDB: Average compute 0.001358 is 1.1% of average load 0.119683 LDB: TIME 8348.66 LOAD: AVG 0.119683 MAX 0.169677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.18 MB LDB: TIME 8348.66 LOAD: AVG 0.119683 MAX 0.169677 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.383 MB LDB: TIME 8348.66 LOAD: AVG 0.119683 MAX 0.169677 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8348.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8348.67 PRESSURE: 3193000 -257.298 48.19 130.941 48.1899 -6.33998 -113.795 130.942 -113.794 -107.29 GPRESSURE: 3193000 -204.824 70.2581 95.3779 -26.1973 19.8914 -83.687 137.188 -50.0384 -81.7922 PRESSAVG: 3193000 -28.992 -8.34031 -0.754321 -8.34029 -19.1307 -2.91956 -0.754342 -2.91956 47.1208 GPRESSAVG: 3193000 -29.0596 -8.48291 -0.762008 -8.8022 -18.7059 -2.83692 -0.593011 -2.90589 46.8248 TIMING: 3193000 CPU: 8346.96, 0.00257425/step Wall: 8346.96, 0.00257425/step, 4.86748 hours remaining, 206.699219 MB of memory in use. ENERGY: 3193000 646.6391 1895.1421 1837.5944 115.8513 -212349.4090 17868.4562 0.0000 0.0000 34622.8217 -155362.9041 299.7324 -189985.7258 -155262.3881 299.6859 -123.6424 -88.9084 561922.7720 -0.3339 -0.3135 PRESSURE: 3194000 107.158 14.2564 -62.1946 14.256 127.359 19.5478 -62.1955 19.5483 -70.715 GPRESSURE: 3194000 144.518 -64.5658 -50.1483 27.1459 144.909 -20.7947 -138.829 102.773 -19.7329 PRESSAVG: 3194000 5.88577 15.0834 23.0008 15.0834 6.0958 -0.870043 23.0008 -0.870028 -4.22099 GPRESSAVG: 3194000 6.08829 15.3667 23.2227 15.1318 5.8054 -1.23118 22.7135 -0.986314 -3.90588 TIMING: 3194000 CPU: 8349.51, 0.00255909/step Wall: 8349.51, 0.00255909/step, 4.83809 hours remaining, 206.847656 MB of memory in use. ENERGY: 3194000 662.3558 1927.1542 1855.8913 103.4148 -213345.9599 18482.5024 0.0000 0.0000 34459.6412 -155855.0001 298.3198 -190314.6413 -155759.5051 299.5626 54.6010 89.8979 563177.7696 2.5869 2.6626 PRESSURE: 3195000 125.839 -17.9353 132.017 -17.9351 -5.05244 11.5787 132.018 11.5771 10.6749 GPRESSURE: 3195000 165.531 22.84 122.026 -97.9665 8.43082 41.303 153.56 -5.89696 45.7138 PRESSAVG: 3195000 -25.0506 0.797952 -3.65274 0.797921 48.0373 9.31521 -3.65274 9.31519 -27.6071 GPRESSAVG: 3195000 -25.2625 0.631091 -4.11946 1.01639 47.9163 9.54857 -3.47513 9.16786 -27.4977 TIMING: 3195000 CPU: 8352.07, 0.00255862/step Wall: 8352.07, 0.00255862/step, 4.83651 hours remaining, 206.847656 MB of memory in use. ENERGY: 3195000 625.0791 1894.4967 1847.6170 110.3238 -213359.4417 18290.0089 0.0000 0.0000 34581.6957 -156010.2204 299.3764 -190591.9161 -155911.4612 298.4417 43.8204 73.2252 560627.4007 -1.5401 -1.6146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3195000 WRITING COORDINATES TO RESTART FILE AT STEP 3195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3196000 -97.7717 -47.4515 109.806 -47.4528 -472.97 -19.3024 109.806 -19.3046 -68.963 GPRESSURE: 3196000 -113.288 -64.6921 59.0368 -3.7011 -369.534 5.20922 113.536 3.12221 -61.2452 PRESSAVG: 3196000 10.9065 -39.1346 -23.9197 -39.1346 2.16312 6.74975 -23.9197 6.74975 6.52064 GPRESSAVG: 3196000 11.0117 -38.8981 -23.9405 -39.1889 2.19102 6.29808 -24.2309 7.19229 6.25795 TIMING: 3196000 CPU: 8354.65, 0.00257828/step Wall: 8354.65, 0.00257828/step, 4.87294 hours remaining, 206.847656 MB of memory in use. ENERGY: 3196000 649.1164 1895.6959 1822.1987 107.4939 -213147.4121 17899.5414 0.0000 0.0000 34524.6929 -156248.6729 298.8829 -190773.3659 -156148.1368 298.1289 -213.2351 -181.3557 562253.0600 6.5301 6.4869 LDB: ============= START OF LOAD BALANCING ============== 8358.67 LDB: ============== END OF LOAD BALANCING =============== 8358.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8358.67 LDB: ============= START OF LOAD BALANCING ============== 8358.93 LDB: Largest compute 5786 load 0.023493 is 19.6% of average load 0.119581 LDB: Average compute 0.001354 is 1.1% of average load 0.119581 LDB: TIME 8358.93 LOAD: AVG 0.119581 MAX 0.169731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.902 MB LDB: TIME 8358.93 LOAD: AVG 0.119581 MAX 0.169731 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.016 MB LDB: TIME 8358.93 LOAD: AVG 0.119581 MAX 0.169731 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.016 MB LDB: ============== END OF LOAD BALANCING =============== 8358.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8358.94 PRESSURE: 3197000 53.5429 -117.203 42.9855 -117.202 -77.6267 11.8616 42.9868 11.8621 -158.183 GPRESSURE: 3197000 118.617 -75.6517 -22.4101 -120.837 -17.1583 -55.1584 97.6089 182.216 -180.205 PRESSAVG: 3197000 -2.86758 2.44379 17.914 2.44382 -14.6913 19.5685 17.914 19.5685 16.6027 GPRESSAVG: 3197000 -2.8615 2.59934 18.305 2.06065 -14.4618 20.0277 17.5642 19.2044 16.2558 TIMING: 3197000 CPU: 8357.22, 0.00257064/step Wall: 8357.22, 0.00257064/step, 4.8578 hours remaining, 205.054688 MB of memory in use. ENERGY: 3197000 657.2142 1887.7950 1814.2205 98.8041 -213130.4359 18079.5058 0.0000 0.0000 34630.3801 -155962.5163 299.7979 -190592.8963 -155870.4486 298.0650 -60.7557 -26.2489 560956.1221 -0.3187 -0.3558 PRESSURE: 3198000 215.115 -41.042 8.75839 -41.0414 218.502 43.7143 8.75932 43.7131 85.6747 GPRESSURE: 3198000 241.188 -89.7057 -70.8447 -69.8246 304.01 85.2841 38.0136 -35.211 71.6863 PRESSAVG: 3198000 13.7239 1.90936 -28.7231 1.90937 -33.382 -5.60159 -28.7231 -5.60158 9.21129 GPRESSAVG: 3198000 13.502 1.90118 -28.9708 2.04718 -33.3304 -5.58287 -28.4308 -5.49979 9.16877 TIMING: 3198000 CPU: 8359.78, 0.00256167/step Wall: 8359.78, 0.00256167/step, 4.84013 hours remaining, 205.257812 MB of memory in use. ENERGY: 3198000 627.3566 1892.9902 1833.9520 114.3427 -213421.0340 18516.8392 0.0000 0.0000 34634.1546 -155801.3987 299.8305 -190435.5534 -155710.8514 298.8292 173.0972 205.6282 562584.9564 -3.4823 -3.5532 PRESSURE: 3199000 -9.48377 -227.738 -29.0748 -227.739 -116.878 -3.87655 -29.0747 -3.87546 -4.59916 GPRESSURE: 3199000 -10.2641 -222.855 -50.1153 -204.511 -26.7656 21.0763 3.30916 -73.5395 15.3506 PRESSAVG: 3199000 22.1006 33.2906 -24.9499 33.2907 -38.6097 -2.50258 -24.9499 -2.5026 5.44867 GPRESSAVG: 3199000 22.101 33.1892 -25.1622 33.1349 -38.733 -2.95407 -24.5335 -2.2916 5.44884 TIMING: 3199000 CPU: 8362.34, 0.0025605/step Wall: 8362.34, 0.0025605/step, 4.83721 hours remaining, 205.257812 MB of memory in use. ENERGY: 3199000 642.6020 1959.4294 1848.1870 112.3812 -213195.3493 18347.8590 0.0000 0.0000 34573.9733 -155710.9175 299.3095 -190284.8907 -155624.5284 299.3638 -43.6537 -7.2264 563158.7705 -3.6868 -3.7277 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3200000 WRITING COORDINATES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3200000 -169.025 -3.07367 -117.909 -3.07553 -96.8403 -26.4042 -117.909 -26.4052 -86.8266 GPRESSURE: 3200000 -113.957 6.20664 -163.821 43.5244 -59.1124 -19.4445 -98.7311 -70.5923 -73.5407 PRESSAVG: 3200000 -21.2059 -4.70933 0.323303 -4.70933 30.5963 -0.431796 0.323276 -0.431792 -3.85788 GPRESSAVG: 3200000 -21.1876 -4.459 0.559739 -4.57767 30.468 -0.236155 -0.0260736 -0.496209 -3.86975 TIMING: 3200000 CPU: 8364.92, 0.00257163/step Wall: 8364.92, 0.00257163/step, 4.85752 hours remaining, 205.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200000 644.6547 1880.3249 1833.5695 100.2915 -213245.7389 18089.9102 0.0000 0.0000 34683.9974 -156012.9908 300.2620 -190696.9882 -155916.0512 298.8002 -117.5639 -82.2033 561919.2869 1.8441 1.8035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200000 WRITING VELOCITIES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8368.94 LDB: ============== END OF LOAD BALANCING =============== 8368.94 LDB: =============== DONE WITH MIGRATION ================ 8368.94 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8369.2 LDB: Largest compute 5786 load 0.023056 is 19.3% of average load 0.119590 LDB: Average compute 0.001354 is 1.1% of average load 0.119590 LDB: TIME 8369.2 LOAD: AVG 0.11959 MAX 0.169658 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.191 MB LDB: TIME 8369.2 LOAD: AVG 0.11959 MAX 0.169658 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.195 MB LDB: TIME 8369.2 LOAD: AVG 0.11959 MAX 0.169658 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.195 MB LDB: ============== END OF LOAD BALANCING =============== 8369.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8369.21 PRESSURE: 3201000 -214.883 23.8097 -32.2177 23.809 -102.435 44.3467 -32.2183 44.348 -71.2526 GPRESSURE: 3201000 -168.04 -1.09064 -54.88 61.2553 -81.958 108.666 -8.08416 22.9135 -47.5715 PRESSAVG: 3201000 -27.488 5.57609 -1.46868 5.57608 12.5326 -3.59705 -1.46865 -3.59701 13.5011 GPRESSAVG: 3201000 -27.4369 4.63776 -1.70544 5.91558 12.4343 -3.28961 -0.986709 -3.44848 13.6599 TIMING: 3201000 CPU: 8367.5, 0.00258036/step Wall: 8367.5, 0.00258036/step, 4.8733 hours remaining, 204.589844 MB of memory in use. ENERGY: 3201000 638.6836 1904.6456 1872.3252 101.0821 -213032.6622 18128.0361 0.0000 0.0000 34491.7426 -155896.1470 298.5977 -190387.8895 -155804.5151 298.4486 -129.5237 -99.1899 562273.6342 -0.4848 -0.4476 PRESSURE: 3202000 -92.3632 -70.1829 -0.252739 -70.1821 57.0574 39.9122 -0.253614 39.912 -240.739 GPRESSURE: 3202000 -59.2345 -66.2789 101.846 -145.736 49.8576 -29.721 -46.3682 10.5617 -170.449 PRESSAVG: 3202000 -8.49517 -13.828 9.24479 -13.828 -6.82832 -6.99232 9.24479 -6.9923 19.8206 GPRESSAVG: 3202000 -8.78358 -13.5364 9.6396 -13.9263 -6.79594 -7.20173 9.52811 -6.50803 20.1836 TIMING: 3202000 CPU: 8370.05, 0.00255666/step Wall: 8370.05, 0.00255666/step, 4.82783 hours remaining, 204.589844 MB of memory in use. ENERGY: 3202000 626.8714 1921.3755 1853.3480 110.7893 -212808.8296 17781.0642 0.0000 0.0000 34671.1182 -155844.2630 300.1505 -190515.3812 -155754.2687 299.1059 -92.0149 -59.9421 560874.7640 1.4990 1.5347 PRESSURE: 3203000 317.505 75.4183 49.2107 75.4193 116.529 18.8161 49.2104 18.8163 76.4688 GPRESSURE: 3203000 336.888 124.666 100.66 52.5696 129.512 -7.40402 56.4007 66.6011 142.471 PRESSAVG: 3203000 -23.6937 6.35222 0.102245 6.35223 -2.60509 6.72389 0.102234 6.72389 2.3893 GPRESSAVG: 3203000 -23.5019 6.59771 0.0731324 5.6814 -2.43266 7.14649 -0.246786 6.21257 2.13696 TIMING: 3203000 CPU: 8372.61, 0.00255732/step Wall: 8372.61, 0.00255732/step, 4.82836 hours remaining, 204.589844 MB of memory in use. ENERGY: 3203000 644.2706 1891.0098 1850.9378 107.5520 -213120.9942 18379.2949 0.0000 0.0000 34680.3678 -155567.5614 300.2306 -190247.9292 -155473.5096 298.8444 170.1674 202.9568 561599.4186 -7.9698 -7.9325 PRESSURE: 3204000 43.763 12.4461 87.9506 12.4464 -152.227 -103.694 87.9513 -103.695 -96.13 GPRESSURE: 3204000 24.0334 -56.4434 144.98 -10.5422 -112.63 -83.5545 60.85 -120.606 -11.4272 PRESSAVG: 3204000 -11.8506 -12.7808 1.9945 -12.7808 -16.6736 4.47706 1.99449 4.47703 43.0798 GPRESSAVG: 3204000 -11.8667 -12.9741 2.29269 -12.0244 -16.4252 4.5235 2.25295 4.69934 42.87 TIMING: 3204000 CPU: 8375.17, 0.00255956/step Wall: 8375.17, 0.00255956/step, 4.83188 hours remaining, 204.589844 MB of memory in use. ENERGY: 3204000 630.9584 1882.3366 1868.4795 107.3798 -212365.0860 17860.3374 0.0000 0.0000 34327.2230 -155688.3713 297.1734 -190015.5943 -155595.0724 299.9168 -68.1979 -33.3414 561234.7207 4.8518 4.8593 LDB: ============= START OF LOAD BALANCING ============== 8379.19 LDB: ============== END OF LOAD BALANCING =============== 8379.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8379.19 LDB: ============= START OF LOAD BALANCING ============== 8379.44 LDB: Largest compute 5785 load 0.023625 is 19.7% of average load 0.119744 LDB: Average compute 0.001358 is 1.1% of average load 0.119744 LDB: TIME 8379.45 LOAD: AVG 0.119744 MAX 0.169999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.641 MB LDB: TIME 8379.45 LOAD: AVG 0.119744 MAX 0.169999 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.777 MB LDB: TIME 8379.45 LOAD: AVG 0.119744 MAX 0.169999 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8379.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8379.45 PRESSURE: 3205000 -206.719 -140.984 48.3482 -140.984 -254.653 -71.8307 48.3471 -71.8302 -136.099 GPRESSURE: 3205000 -153.846 -90.6091 126.153 -24.917 -243.582 -53.9415 -14.9848 -111.919 -110.435 PRESSAVG: 3205000 -18.5388 -26.5013 -14.6023 -26.5013 -26.823 23.8871 -14.6023 23.8871 30.9362 GPRESSAVG: 3205000 -18.2917 -26.102 -14.8716 -26.7962 -27.2278 23.4191 -15.0687 23.6367 31.2988 TIMING: 3205000 CPU: 8377.74, 0.0025708/step Wall: 8377.74, 0.0025708/step, 4.85239 hours remaining, 204.007812 MB of memory in use. ENERGY: 3205000 664.8695 1922.9802 1848.2905 117.7264 -212889.4350 17989.0075 0.0000 0.0000 34503.8042 -155842.7567 298.7021 -190346.5609 -155742.0104 298.7854 -199.1569 -169.2876 562630.8833 -4.8085 -4.7402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3205000 WRITING COORDINATES TO RESTART FILE AT STEP 3205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3206000 32.0648 36.5231 -189.877 36.5234 -162.282 9.48854 -189.876 9.48966 -28.9541 GPRESSURE: 3206000 97.7448 47.5273 -79.1135 -77.4525 -125.077 110.65 -220.567 2.35518 -36.0864 PRESSAVG: 3206000 31.3441 -14.1836 3.5514 -14.1836 4.9933 27.277 3.55138 27.277 -26.209 GPRESSAVG: 3206000 31.6785 -14.5238 3.71348 -14.1919 5.26539 27.56 3.8832 27.524 -26.6637 TIMING: 3206000 CPU: 8382.75, 0.00500923/step Wall: 8382.75, 0.00500923/step, 9.45352 hours remaining, 204.007812 MB of memory in use. ENERGY: 3206000 644.8161 1828.8454 1833.7436 113.5690 -212497.7695 18079.4354 0.0000 0.0000 34436.7443 -155560.6155 298.1215 -189997.3599 -155463.5304 299.1491 -53.0572 -21.1396 561842.8845 3.3761 3.4267 PRESSURE: 3207000 -72.7774 65.5007 124.262 65.4996 81.0949 178.409 124.262 178.41 -63.759 GPRESSURE: 3207000 -20.7915 29.5883 83.9955 35.383 58.7127 135.476 81.7382 121.88 2.94656 PRESSAVG: 3207000 -26.2497 40.2017 -9.33411 40.2017 62.386 35.7687 -9.33413 35.7687 -40.5981 GPRESSAVG: 3207000 -26.5663 40.2647 -8.80228 40.266 62.4085 35.6481 -9.52733 36.2612 -40.3987 TIMING: 3207000 CPU: 8385.31, 0.00255995/step Wall: 8385.31, 0.00255995/step, 4.83049 hours remaining, 204.007812 MB of memory in use. ENERGY: 3207000 630.9231 1874.7657 1835.7388 101.2974 -213292.6756 18219.7823 0.0000 0.0000 34616.1803 -156013.9881 299.6749 -190630.1684 -155912.5569 298.9389 -18.4805 13.6226 560320.5647 -1.4873 -1.5188 PRESSURE: 3208000 -288.107 -83.9874 -149.871 -83.9882 -82.5249 30.5613 -149.871 30.5617 -173.688 GPRESSURE: 3208000 -292.037 -47.2498 -170.536 -44.4341 -34.1267 -1.6005 -125.148 33.0006 -122.54 PRESSAVG: 3208000 21.2392 -12.9144 7.85693 -12.9144 1.2698 20.0756 7.85695 20.0756 -10.1442 GPRESSAVG: 3208000 21.4134 -12.7477 7.52142 -12.9759 1.5192 20.086 8.312 19.1548 -10.6053 TIMING: 3208000 CPU: 8387.88, 0.00256555/step Wall: 8387.88, 0.00256555/step, 4.84033 hours remaining, 204.007812 MB of memory in use. ENERGY: 3208000 633.2972 1909.7306 1828.3599 117.5645 -212678.4444 17738.1740 0.0000 0.0000 34574.1422 -155877.1761 299.3110 -190451.3183 -155779.5106 298.5960 -181.4399 -149.5678 561712.2142 4.1216 4.1091 LDB: ============= START OF LOAD BALANCING ============== 8391.89 LDB: ============== END OF LOAD BALANCING =============== 8391.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8391.89 LDB: ============= START OF LOAD BALANCING ============== 8392.15 LDB: Largest compute 5785 load 0.022945 is 19.2% of average load 0.119647 LDB: Average compute 0.001356 is 1.1% of average load 0.119647 LDB: TIME 8392.15 LOAD: AVG 0.119647 MAX 0.171976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.289 MB LDB: TIME 8392.16 LOAD: AVG 0.119647 MAX 0.171976 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.492 MB LDB: TIME 8392.16 LOAD: AVG 0.119647 MAX 0.171976 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.492 MB LDB: ============== END OF LOAD BALANCING =============== 8392.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8392.16 PRESSURE: 3209000 75.005 -56.4432 -48.6727 -56.4427 -53.2926 225.175 -48.6725 225.174 -88.4069 GPRESSURE: 3209000 111.877 49.4856 -58.026 -134.54 -26.179 288.356 -86.1921 155.677 -47.9906 PRESSAVG: 3209000 -9.25175 6.90966 22.1682 6.90964 6.75286 27.9587 22.1681 27.9587 33.6221 GPRESSAVG: 3209000 -9.12044 7.14874 22.3124 7.04591 6.3529 28.0271 22.1357 27.9189 33.9258 TIMING: 3209000 CPU: 8390.45, 0.00257297/step Wall: 8390.45, 0.00257297/step, 4.85363 hours remaining, 204.589844 MB of memory in use. ENERGY: 3209000 611.4181 1918.8620 1811.6827 114.3654 -212914.2672 18186.2084 0.0000 0.0000 34318.3015 -155953.4290 297.0962 -190271.7305 -155852.6508 298.8522 -22.2315 12.5692 562542.2567 10.3744 10.3861 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3210000 WRITING COORDINATES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3210000 130.188 24.9046 48.0679 24.9051 -150.066 -59.8908 48.0677 -59.8917 106.946 GPRESSURE: 3210000 185.794 62.8726 -3.50874 -7.26126 -117.332 -91.6344 136.542 -68.3909 114.25 PRESSAVG: 3210000 0.869065 6.52245 -5.82109 6.52243 -8.80492 16.0007 -5.82108 16.0007 0.385327 GPRESSAVG: 3210000 1.03108 5.7731 -5.47953 6.7355 -8.9756 15.4031 -6.27856 16.1993 0.418768 TIMING: 3210000 CPU: 8393.03, 0.00258194/step Wall: 8393.03, 0.00258194/step, 4.86983 hours remaining, 204.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210000 653.1124 1920.8899 1834.7934 121.7184 -213304.3030 18437.0935 0.0000 0.0000 34600.0507 -155736.6447 299.5353 -190336.6954 -155646.8141 299.2212 29.0225 60.9040 560874.9678 -2.5168 -2.5086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3210000 PRESSURE: 3211000 -183.743 -7.8355 144.533 -7.83532 280.754 -126.633 144.533 -126.632 228.912 GPRESSURE: 3211000 -187.833 -46.6072 88.3215 99.638 310.034 -82.6927 244.075 -91.646 274.44 PRESSAVG: 3211000 27.1634 -2.39025 10.4969 -2.39024 10.54 1.15132 10.4969 1.15133 -47.3567 GPRESSAVG: 3211000 26.798 -1.82199 10.5758 -2.47373 10.3009 1.59515 10.6104 1.278 -47.0316 TIMING: 3211000 CPU: 8395.59, 0.00255912/step Wall: 8395.59, 0.00255912/step, 4.82608 hours remaining, 204.792969 MB of memory in use. ENERGY: 3211000 640.5783 1918.0222 1861.5380 103.3298 -213070.2902 18269.6241 0.0000 0.0000 34497.9106 -155779.2873 298.6511 -190277.1980 -155683.8829 299.7711 108.6409 132.2139 561196.3764 -3.2178 -3.3109 PRESSURE: 3212000 -180.576 95.1323 -139.825 95.1331 39.005 -2.55991 -139.825 -2.5587 -199.066 GPRESSURE: 3212000 -102.452 146.226 -119.425 22.8216 70.4435 86.5127 -130.075 -0.962676 -205.162 PRESSAVG: 3212000 3.26449 6.72524 29.3305 6.72522 44.5229 -12.5196 29.3305 -12.5195 -20.8388 GPRESSAVG: 3212000 3.44181 6.53121 28.8271 6.34732 44.5988 -12.6705 29.5881 -12.581 -21.3052 TIMING: 3212000 CPU: 8398.15, 0.00256358/step Wall: 8398.15, 0.00256358/step, 4.83378 hours remaining, 204.792969 MB of memory in use. ENERGY: 3212000 629.7916 1929.8452 1808.2849 92.0361 -212876.4131 18076.6606 0.0000 0.0000 34425.8137 -155913.9810 298.0269 -190339.7947 -155819.7363 299.1704 -113.5456 -79.0566 561996.1975 8.9829 8.9118 LDB: ============= START OF LOAD BALANCING ============== 8402.17 LDB: ============== END OF LOAD BALANCING =============== 8402.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8402.17 LDB: ============= START OF LOAD BALANCING ============== 8402.43 LDB: Largest compute 5786 load 0.023592 is 19.7% of average load 0.119695 LDB: Average compute 0.001363 is 1.1% of average load 0.119695 LDB: TIME 8402.43 LOAD: AVG 0.119695 MAX 0.169098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 8402.43 LOAD: AVG 0.119695 MAX 0.169098 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.594 MB LDB: TIME 8402.43 LOAD: AVG 0.119695 MAX 0.169098 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.594 MB LDB: ============== END OF LOAD BALANCING =============== 8402.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8402.44 PRESSURE: 3213000 55.5658 -26.753 -76.3246 -26.7536 -116.153 71.9426 -76.3255 71.9424 -135.542 GPRESSURE: 3213000 39.3856 16.0541 -7.59838 -59.1243 -101.043 96.0462 -190.255 66.496 -27.4373 PRESSAVG: 3213000 3.54014 3.92923 -8.3655 3.9292 15.4712 -9.3319 -8.36553 -9.33187 -23.6792 GPRESSAVG: 3213000 3.40789 4.21653 -8.3909 4.01776 15.1439 -9.40125 -8.62399 -9.22837 -23.5328 TIMING: 3213000 CPU: 8400.73, 0.00257369/step Wall: 8400.73, 0.00257369/step, 4.85212 hours remaining, 207.125000 MB of memory in use. ENERGY: 3213000 636.3182 1942.4111 1827.6385 113.7269 -213095.8415 18028.5904 0.0000 0.0000 34775.8568 -155771.2995 301.0573 -190547.1563 -155678.5232 299.1821 -65.3767 -29.6983 562345.7924 -1.5559 -1.6603 PRESSURE: 3214000 -66.4884 -44.8007 117.2 -44.8001 -99.8725 9.20147 117.199 9.20195 -260.419 GPRESSURE: 3214000 -101.922 -163.551 98.2632 42.0473 -57.5844 14.0139 133.627 18.3663 -166.017 PRESSAVG: 3214000 3.6435 0.276537 5.40097 0.276516 -13.7808 10.1338 5.40098 10.1338 16.4085 GPRESSAVG: 3214000 3.42479 -0.262511 5.35352 -0.0933459 -13.4115 10.5783 5.68477 9.72703 16.3958 TIMING: 3214000 CPU: 8403.28, 0.0025577/step Wall: 8403.28, 0.0025577/step, 4.82126 hours remaining, 207.328125 MB of memory in use. ENERGY: 3214000 632.7321 1913.6696 1858.5305 113.2986 -212945.8588 17942.6200 0.0000 0.0000 34597.4006 -155887.6074 299.5124 -190485.0080 -155788.6033 298.4153 -142.2600 -108.5080 563378.8819 2.0904 2.1364 PRESSURE: 3215000 -107.709 5.58284 -205.791 5.58352 -92.344 143.672 -205.792 143.671 95.9343 GPRESSURE: 3215000 -66.1061 64.9188 -260.926 -91.4687 -60.5201 151.856 -94.7278 91.2192 130.55 PRESSAVG: 3215000 14.5703 21.1903 -32.8222 21.1902 -8.49314 2.01344 -32.8222 2.01347 2.46746 GPRESSAVG: 3215000 14.5788 21.0347 -32.8291 21.7858 -8.67979 1.57489 -32.4881 2.54116 2.49109 TIMING: 3215000 CPU: 8405.84, 0.00255991/step Wall: 8405.84, 0.00255991/step, 4.82472 hours remaining, 207.328125 MB of memory in use. ENERGY: 3215000 646.3396 1960.6014 1809.7898 123.7959 -212911.7318 18167.0376 0.0000 0.0000 34448.2378 -155755.9297 298.2210 -190204.1675 -155660.3138 299.4501 -34.7064 1.3080 562116.1783 2.8482 2.7967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3215000 WRITING COORDINATES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3216000 90.4484 -123.233 -39.8442 -123.234 -130.914 60.443 -39.8444 60.4423 36.4654 GPRESSURE: 3216000 123.604 -98.0543 39.061 -72.4024 -111.082 -0.670597 -28.2579 27.0516 90.1763 PRESSAVG: 3216000 24.9219 -5.21236 4.31373 -5.21237 -11.1677 15.9618 4.31373 15.9619 -10.6734 GPRESSAVG: 3216000 25.1044 -4.79113 4.33443 -5.59396 -11.4102 16.2456 3.76406 15.8645 -10.6869 TIMING: 3216000 CPU: 8408.42, 0.00257101/step Wall: 8408.42, 0.00257101/step, 4.84493 hours remaining, 207.453125 MB of memory in use. ENERGY: 3216000 620.6317 1856.7472 1828.4279 100.2529 -213311.3817 18369.9037 0.0000 0.0000 34658.3425 -155877.0758 300.0399 -190535.4183 -155779.9770 298.9767 -1.3333 34.2328 562949.9249 1.0269 1.0024 LDB: ============= START OF LOAD BALANCING ============== 8412.43 LDB: ============== END OF LOAD BALANCING =============== 8412.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8412.44 LDB: ============= START OF LOAD BALANCING ============== 8412.69 LDB: Largest compute 5786 load 0.026766 is 22.4% of average load 0.119704 LDB: Average compute 0.001358 is 1.1% of average load 0.119704 LDB: TIME 8412.7 LOAD: AVG 0.119704 MAX 0.173738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.738 MB LDB: TIME 8412.7 LOAD: AVG 0.119704 MAX 0.173738 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: TIME 8412.7 LOAD: AVG 0.119704 MAX 0.173738 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8412.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8412.7 PRESSURE: 3217000 96.4852 -49.3968 -114.978 -49.3979 -8.60997 13.6445 -114.978 13.6427 286.161 GPRESSURE: 3217000 103.838 -21.6502 -176.599 -76.4008 52.857 124.027 -104.084 -54.4641 310.02 PRESSAVG: 3217000 -14.6916 12.926 -19.4232 12.926 28.8752 -6.30855 -19.4232 -6.30855 -20.3505 GPRESSAVG: 3217000 -14.6659 12.8497 -19.3408 12.8552 28.8197 -5.91608 -19.116 -6.51571 -20.5369 TIMING: 3217000 CPU: 8410.99, 0.00257532/step Wall: 8410.99, 0.00257532/step, 4.85233 hours remaining, 204.589844 MB of memory in use. ENERGY: 3217000 660.6706 1891.3249 1842.4438 104.6481 -213195.4502 18377.7550 0.0000 0.0000 34431.0664 -155887.5416 298.0724 -190318.6080 -155790.8115 298.5865 124.6787 155.5717 561761.0099 -2.0556 -2.1277 PRESSURE: 3218000 62.6977 149.704 155.01 149.704 86.9352 147.737 155.01 147.738 39.85 GPRESSURE: 3218000 92.4623 124.513 156.839 209.184 137 109.887 165.534 125.858 48.4403 PRESSAVG: 3218000 15.1117 19.9591 25.7057 19.9592 2.31998 -4.73237 25.7056 -4.73242 -7.82633 GPRESSAVG: 3218000 15.1025 19.9693 25.2826 19.9562 2.31214 -5.44711 25.6398 -4.26906 -7.78948 TIMING: 3218000 CPU: 8413.56, 0.00256603/step Wall: 8413.56, 0.00256603/step, 4.83412 hours remaining, 204.589844 MB of memory in use. ENERGY: 3218000 649.5791 1934.1402 1841.2277 106.6318 -213328.2125 18331.7978 0.0000 0.0000 34590.7152 -155874.1207 299.4545 -190464.8359 -155784.9622 298.7936 63.1610 92.6343 562954.6163 3.2018 3.2084 PRESSURE: 3219000 -15.2026 58.0663 -34.8371 58.0674 -4.05829 -42.1307 -34.8365 -42.1314 -426.694 GPRESSURE: 3219000 56.798 30.2224 -65.5466 83.1387 -27.1589 -12.2887 31.2771 -61.4516 -378.295 PRESSAVG: 3219000 26.0179 1.90182 14.0085 1.90182 1.6966 -8.92263 14.0085 -8.92261 -27.6197 GPRESSAVG: 3219000 26.125 1.79636 14.2957 2.07949 1.59598 -8.17299 13.7138 -9.22558 -27.6165 TIMING: 3219000 CPU: 8416.12, 0.0025633/step Wall: 8416.12, 0.0025633/step, 4.82825 hours remaining, 204.589844 MB of memory in use. ENERGY: 3219000 696.0603 1946.7139 1818.8026 95.4756 -212665.1897 18000.7464 0.0000 0.0000 34187.4746 -155919.9164 295.9636 -190107.3910 -155836.9495 298.4403 -148.6516 -116.2187 562545.4238 0.0316 0.0348 PRESSURE: 3220000 -153.348 -138.675 7.18484 -138.676 -71.031 -26.7539 7.18428 -26.7548 -67.9608 GPRESSURE: 3220000 -99.9103 -208.879 30.4263 -23.8231 -8.47553 -57.7235 -3.00617 -19.537 -88.9033 PRESSAVG: 3220000 23.71 18.9812 21.798 18.9812 22.9406 -13.1899 21.798 -13.1899 -41.7068 GPRESSAVG: 3220000 23.8586 19.2375 21.8515 18.9075 22.7419 -13.5417 21.8789 -13.4272 -41.5245 TIMING: 3220000 CPU: 8418.69, 0.00257366/step Wall: 8418.69, 0.00257366/step, 4.84706 hours remaining, 204.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220000 674.5749 1860.7644 1817.4168 96.4057 -212881.6237 18119.2677 0.0000 0.0000 34496.3076 -155816.8865 298.6372 -190313.1941 -155725.0542 298.9845 -97.4466 -65.7630 564254.4499 1.6479 1.6920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3220000 WRITING COORDINATES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8422.79 LDB: ============== END OF LOAD BALANCING =============== 8422.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8422.79 LDB: ============= START OF LOAD BALANCING ============== 8423.05 LDB: Largest compute 5786 load 0.025100 is 21.0% of average load 0.119640 LDB: Average compute 0.001361 is 1.1% of average load 0.119640 LDB: TIME 8423.05 LOAD: AVG 0.11964 MAX 0.169135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.133 MB LDB: TIME 8423.05 LOAD: AVG 0.11964 MAX 0.169135 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.207 MB LDB: TIME 8423.05 LOAD: AVG 0.11964 MAX 0.169135 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.207 MB LDB: ============== END OF LOAD BALANCING =============== 8423.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8423.06 PRESSURE: 3221000 39.9198 -0.911656 -128.187 -0.911646 -26.9337 68.5973 -128.187 68.5965 -102.41 GPRESSURE: 3221000 66.4192 -26.3855 -84.0878 81.1881 29.7904 66.0935 -31.6364 51.0084 -83.8489 PRESSAVG: 3221000 -11.3415 10.7494 26.6337 10.7494 9.68373 4.33338 26.6337 4.33342 2.89881 GPRESSAVG: 3221000 -11.2859 10.4524 26.5947 11.1867 9.64659 4.67885 26.7729 4.37774 3.02072 TIMING: 3221000 CPU: 8421.35, 0.00265788/step Wall: 8421.35, 0.00265788/step, 5.00493 hours remaining, 205.871094 MB of memory in use. ENERGY: 3221000 630.2356 1903.5220 1839.1532 98.0003 -213269.5666 18275.9604 0.0000 0.0000 34636.1400 -155886.5550 299.8477 -190522.6951 -155785.6595 299.3144 -29.8079 4.1202 561451.4271 0.4137 0.4605 PRESSURE: 3222000 -175.865 40.0936 -27.7285 40.0953 -118.755 146.98 -27.7279 146.98 -316.213 GPRESSURE: 3222000 -158.05 -5.07332 1.14344 66.0486 -94.9006 166.243 -90.2772 119.909 -251.206 PRESSAVG: 3222000 2.45696 13.0065 -8.86382 13.0065 -7.44006 -13.115 -8.86383 -13.115 11.0871 GPRESSAVG: 3222000 2.05451 13.5114 -8.66036 12.8204 -6.97823 -13.1352 -9.14721 -13.0957 11.0827 TIMING: 3222000 CPU: 8423.91, 0.00256324/step Wall: 8423.91, 0.00256324/step, 4.82601 hours remaining, 206.074219 MB of memory in use. ENERGY: 3222000 644.5242 1886.5667 1843.2439 104.5045 -212873.1865 17871.8341 0.0000 0.0000 34682.0176 -155840.4954 300.2449 -190522.5131 -155739.5951 298.9607 -203.6109 -168.0523 561795.1848 2.0347 2.0530 PRESSURE: 3223000 -112.704 -58.1681 -38.3087 -58.1682 -1.07156 -10.3716 -38.3087 -10.3742 -10.9116 GPRESSURE: 3223000 -68.8139 -96.9933 -79.3703 -103.418 17.2334 -20.8125 -54.8502 -49.514 35.8188 PRESSAVG: 3223000 1.33492 -17.421 -3.57455 -17.421 3.23402 16.3098 -3.57458 16.3098 0.815501 GPRESSAVG: 3223000 1.43815 -18.1999 -3.48343 -16.9106 3.09448 16.1264 -3.54737 17.0201 0.84268 TIMING: 3223000 CPU: 8426.48, 0.00256604/step Wall: 8426.48, 0.00256604/step, 4.83057 hours remaining, 206.074219 MB of memory in use. ENERGY: 3223000 616.8027 1839.9320 1839.3917 110.9293 -213077.2836 18184.5748 0.0000 0.0000 34156.6240 -156329.0292 295.6965 -190485.6531 -156238.1713 298.0290 -41.5625 -5.2539 562430.5309 1.7948 1.7918 PRESSURE: 3224000 -10.6082 56.6817 12.4208 56.6821 -141.815 68.7757 12.4203 68.7752 64.2515 GPRESSURE: 3224000 23.6445 116.691 -61.968 84.5968 -67.1771 70.6344 61.5394 159.739 69.0875 PRESSAVG: 3224000 -33.7764 -3.65813 18.9985 -3.6581 -10.9496 10.0428 18.9985 10.0428 35.7542 GPRESSAVG: 3224000 -33.6066 -3.44725 18.8437 -4.22872 -10.8819 9.91231 18.774 9.44429 35.4786 TIMING: 3224000 CPU: 8429.04, 0.00256372/step Wall: 8429.04, 0.00256372/step, 4.82549 hours remaining, 206.074219 MB of memory in use. ENERGY: 3224000 632.5458 1856.2731 1822.0655 107.5772 -213046.5137 18213.1259 0.0000 0.0000 34371.3904 -156043.5358 297.5558 -190414.9262 -155954.2922 297.8016 -29.3905 8.5183 562013.2664 -2.9906 -3.0033 LDB: ============= START OF LOAD BALANCING ============== 8433.06 LDB: ============== END OF LOAD BALANCING =============== 8433.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8433.06 LDB: ============= START OF LOAD BALANCING ============== 8433.32 LDB: Largest compute 5796 load 0.025462 is 21.3% of average load 0.119626 LDB: Average compute 0.001364 is 1.1% of average load 0.119626 LDB: TIME 8433.33 LOAD: AVG 0.119626 MAX 0.166081 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.41 MB LDB: TIME 8433.33 LOAD: AVG 0.119626 MAX 0.166081 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.414 MB LDB: TIME 8433.33 LOAD: AVG 0.119626 MAX 0.166081 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8433.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8433.33 PRESSURE: 3225000 -28.9061 -124.459 -51.3916 -124.459 -29.961 -26.513 -51.3915 -26.5126 -20.0795 GPRESSURE: 3225000 -41.7769 -118.204 49.2495 -71.6545 5.34347 -9.20577 -103.109 -28.4717 51.8542 PRESSAVG: 3225000 17.6073 1.61127 36.2875 1.6113 24.6445 9.82151 36.2875 9.8215 -28.4566 GPRESSAVG: 3225000 17.6881 1.87117 36.429 1.63153 24.5418 9.83812 36.3178 9.95549 -28.5732 TIMING: 3225000 CPU: 8431.62, 0.002579/step Wall: 8431.62, 0.002579/step, 4.85353 hours remaining, 207.398438 MB of memory in use. ENERGY: 3225000 646.4087 1842.5914 1845.2042 102.5751 -213383.2815 18350.0468 0.0000 0.0000 34625.7453 -155970.7101 299.7577 -190596.4554 -155875.8445 298.4197 -26.3155 5.1403 561431.8662 4.5984 4.5522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3225000 WRITING COORDINATES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3226000 -27.8755 -86.2385 3.95892 -86.2386 43.2961 -61.6402 3.95955 -61.6425 -353.444 GPRESSURE: 3226000 1.44896 -123.082 -3.37649 -90.2773 46.9606 -148.297 88.6244 -22.0831 -296.487 PRESSAVG: 3226000 31.3145 -36.8032 21.4825 -36.8032 37.3768 8.34013 21.4825 8.3401 -48.2622 GPRESSAVG: 3226000 31.0182 -37.171 21.484 -36.7139 37.15 8.085 21.4429 8.51275 -47.7708 TIMING: 3226000 CPU: 8434.2, 0.00257936/step Wall: 8434.2, 0.00257936/step, 4.85349 hours remaining, 207.726562 MB of memory in use. ENERGY: 3226000 641.7692 1882.8744 1880.9293 108.7965 -212711.0866 17949.3084 0.0000 0.0000 34683.4611 -155563.9477 300.2574 -190247.4088 -155473.2017 298.6695 -112.6743 -82.6926 562715.1472 6.8097 6.7992 PRESSURE: 3227000 -36.9232 28.2774 16.125 28.2766 125.581 -77.2977 16.1239 -77.2985 -149.53 GPRESSURE: 3227000 -38.3062 -25.2028 21.2542 119.314 169.816 2.15358 16.6155 -145.492 -95.4893 PRESSAVG: 3227000 31.3184 -45.333 22.7589 -45.333 -21.6711 -3.72229 22.7589 -3.72234 -2.48651 GPRESSAVG: 3227000 31.4867 -45.1187 22.7619 -45.2552 -21.6177 -3.44475 22.6799 -3.65548 -2.84427 TIMING: 3227000 CPU: 8436.76, 0.00255531/step Wall: 8436.76, 0.00255531/step, 4.80753 hours remaining, 207.726562 MB of memory in use. ENERGY: 3227000 640.3681 1930.8241 1832.7180 116.8314 -212683.0348 18043.8265 0.0000 0.0000 34392.4394 -155726.0273 297.7380 -190118.4667 -155639.2858 299.5279 -20.2909 12.0067 561250.1049 2.3869 2.3416 PRESSURE: 3228000 66.859 -30.3305 -20.2802 -30.3302 69.7968 209.551 -20.2812 209.551 -160.397 GPRESSURE: 3228000 102.566 -14.7179 -60.4245 9.00077 58.1232 169.817 11.2826 166.959 -83.0489 PRESSAVG: 3228000 9.4317 -33.0767 5.09172 -33.0766 2.50018 -23.3453 5.09174 -23.3453 -9.16184 GPRESSAVG: 3228000 9.50401 -32.8163 5.12076 -33.2878 2.47902 -23.2239 5.40494 -23.6715 -9.15177 TIMING: 3228000 CPU: 8439.31, 0.00255561/step Wall: 8439.31, 0.00255561/step, 4.80738 hours remaining, 207.796875 MB of memory in use. ENERGY: 3228000 621.9991 1812.0279 1847.9782 119.6936 -212631.4407 18256.6140 0.0000 0.0000 34503.5676 -155469.5603 298.7000 -189973.1278 -155369.6425 299.6037 -7.9136 25.8802 562539.5437 0.9233 0.9438 LDB: ============= START OF LOAD BALANCING ============== 8443.33 LDB: ============== END OF LOAD BALANCING =============== 8443.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8443.33 LDB: ============= START OF LOAD BALANCING ============== 8443.59 LDB: Largest compute 5786 load 0.022894 is 19.1% of average load 0.119600 LDB: Average compute 0.001360 is 1.1% of average load 0.119600 LDB: TIME 8443.59 LOAD: AVG 0.1196 MAX 0.167741 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.41 MB LDB: TIME 8443.59 LOAD: AVG 0.1196 MAX 0.167741 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: TIME 8443.59 LOAD: AVG 0.1196 MAX 0.167741 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: ============== END OF LOAD BALANCING =============== 8443.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8443.6 PRESSURE: 3229000 -108.141 72.7025 18.7689 72.701 -87.9849 -42.9105 18.7693 -42.9099 283.7 GPRESSURE: 3229000 -80.2966 17.4326 -12.0783 108.48 -65.7489 -30.9915 4.66254 -74.2306 324.401 PRESSAVG: 3229000 1.70404 16.5174 25.6056 16.5174 20.841 -7.67348 25.6057 -7.67352 -16.8452 GPRESSAVG: 3229000 1.43493 16.0147 25.691 16.7151 20.8675 -7.70212 25.1403 -7.71847 -16.6947 TIMING: 3229000 CPU: 8441.89, 0.00257278/step Wall: 8441.89, 0.00257278/step, 4.83896 hours remaining, 204.589844 MB of memory in use. ENERGY: 3229000 628.2544 1895.1700 1838.0917 102.4352 -213040.7070 18317.7101 0.0000 0.0000 34799.8518 -155459.1937 301.2650 -190259.0455 -155363.7736 300.0583 29.1916 59.4517 562143.4295 1.8999 1.8693 PRESSURE: 3230000 -351.392 79.1219 -42.3261 79.1231 -85.1325 129.202 -42.3255 129.203 -125.185 GPRESSURE: 3230000 -265.258 70.4427 51.2878 119.276 -48.6079 43.6881 -136.334 216.862 -147.261 PRESSAVG: 3230000 -9.33933 15.3531 -8.31258 15.3532 1.69186 -15.2267 -8.31258 -15.2266 1.51269 GPRESSAVG: 3230000 -9.05457 15.3159 -8.66544 14.7935 1.56627 -15.567 -8.259 -14.6699 1.78913 TIMING: 3230000 CPU: 8444.44, 0.00255772/step Wall: 8444.44, 0.00255772/step, 4.80994 hours remaining, 204.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230000 669.6005 1907.4975 1838.5667 124.7890 -212355.5895 17953.8715 0.0000 0.0000 34556.8355 -155304.4287 299.1612 -189861.2641 -155218.4919 300.4186 -187.2363 -153.7088 564455.0547 -2.0449 -1.8997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3230000 WRITING COORDINATES TO RESTART FILE AT STEP 3230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3231000 -118.16 -8.34793 -31.8976 -8.34813 -108.952 -81.6555 -31.897 -81.6546 -5.06382 GPRESSURE: 3231000 -29.9406 -67.4486 16.9053 79.6935 -97.3219 -74.7085 -20.2606 -110.494 5.96303 PRESSAVG: 3231000 -5.88464 0.825775 -10.0374 0.825755 0.15506 -3.68736 -10.0374 -3.68734 19.3029 GPRESSAVG: 3231000 -6.21134 0.719295 -10.3344 0.904449 0.765251 -3.75379 -9.94403 -3.8843 19.17 TIMING: 3231000 CPU: 8447.03, 0.0025824/step Wall: 8447.03, 0.0025824/step, 4.85563 hours remaining, 204.589844 MB of memory in use. ENERGY: 3231000 617.6802 1905.2196 1847.4343 105.4174 -212647.2172 18051.9075 0.0000 0.0000 34516.8514 -155602.7068 298.8150 -190119.5582 -155506.7784 300.6957 -77.3921 -40.4332 562805.2880 4.5245 4.5746 PRESSURE: 3232000 177.715 -36.821 25.1403 -36.8212 108.202 24.5897 25.1405 24.5916 72.5095 GPRESSURE: 3232000 252.765 17.2304 61.134 4.13127 150.457 -32.7965 -33.5518 25.9064 63.3019 PRESSAVG: 3232000 -17.865 -30.1796 5.79746 -30.1796 19.8342 -13.0903 5.79747 -13.0903 4.28376 GPRESSAVG: 3232000 -17.6435 -29.9374 6.36073 -29.4487 19.5827 -12.8228 5.46064 -13.43 4.21489 TIMING: 3232000 CPU: 8449.58, 0.0025553/step Wall: 8449.58, 0.0025553/step, 4.80396 hours remaining, 204.589844 MB of memory in use. ENERGY: 3232000 666.7886 1907.0598 1833.4104 109.5170 -213174.7718 18418.0403 0.0000 0.0000 34620.3866 -155619.5691 299.7113 -190239.9557 -155528.2692 300.5553 119.4756 155.5077 560671.1021 2.0843 2.0514 LDB: ============= START OF LOAD BALANCING ============== 8453.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8453.6 LDB: =============== DONE WITH MIGRATION ================ 8453.6 LDB: ============= START OF LOAD BALANCING ============== 8453.86 LDB: Largest compute 5786 load 0.024175 is 20.2% of average load 0.119617 LDB: Average compute 0.001364 is 1.1% of average load 0.119617 LDB: TIME 8453.86 LOAD: AVG 0.119617 MAX 0.168954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.184 MB LDB: TIME 8453.87 LOAD: AVG 0.119617 MAX 0.168954 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.184 MB LDB: TIME 8453.87 LOAD: AVG 0.119617 MAX 0.168954 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8453.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8453.87 PRESSURE: 3233000 199.076 -55.0806 -54.4719 -55.0811 41.5734 -292.094 -54.4721 -292.095 51.0192 GPRESSURE: 3233000 226.906 51.4882 -62.9005 -90.6081 95.3406 -251.779 -90.5912 -290.333 81.0058 PRESSAVG: 3233000 -11.9174 -6.44887 8.8667 -6.44889 -16.4111 -12.2297 8.86671 -12.2298 31.5388 GPRESSAVG: 3233000 -11.7359 -6.4734 8.66953 -6.61532 -16.4252 -12.2173 9.21399 -12.0339 31.6595 TIMING: 3233000 CPU: 8452.16, 0.00258097/step Wall: 8452.16, 0.00258097/step, 4.8515 hours remaining, 206.710938 MB of memory in use. ENERGY: 3233000 647.6559 1904.9411 1852.6719 118.2967 -213136.1438 18324.4639 0.0000 0.0000 34585.6892 -155702.4252 299.4110 -190288.1144 -155613.1259 299.3705 97.2230 134.4173 561504.4201 1.0701 1.1661 PRESSURE: 3234000 238.8 -5.57306 70.9376 -5.57348 -212.614 106.768 70.9382 106.769 -106.048 GPRESSURE: 3234000 257.925 37.099 135.961 12.2935 -109.424 78.2182 33.7093 39.8919 -120.307 PRESSAVG: 3234000 5.87891 -17.7919 -4.97766 -17.7919 3.65728 8.44336 -4.97762 8.44336 22.1571 GPRESSAVG: 3234000 5.62688 -18.0625 -5.11599 -17.8676 3.71963 8.27898 -5.11043 8.31313 22.2567 TIMING: 3234000 CPU: 8454.72, 0.00255424/step Wall: 8454.72, 0.00255424/step, 4.80056 hours remaining, 206.914062 MB of memory in use. ENERGY: 3234000 669.5413 1914.8273 1839.9186 105.2617 -213056.1960 18347.1764 0.0000 0.0000 34633.2069 -155546.2639 299.8223 -190179.4708 -155452.9166 299.6040 -26.6204 9.3977 562580.6103 10.5644 10.5344 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3235000 WRITING COORDINATES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3235000 -85.9098 14.5856 -40.041 14.5857 -128.428 50.422 -40.0406 50.4222 -184.894 GPRESSURE: 3235000 -66.3313 -12.4319 -87.0166 -18.6869 -79.0574 2.06128 -47.4371 98.3232 -139.213 PRESSAVG: 3235000 -43.2288 -29.7006 3.69836 -29.7006 39.2376 2.34843 3.69839 2.34843 28.2104 GPRESSAVG: 3235000 -43.5385 -29.8008 3.4479 -29.53 39.2744 2.48585 3.75439 2.40652 28.3897 TIMING: 3235000 CPU: 8457.35, 0.00263379/step Wall: 8457.35, 0.00263379/step, 4.94933 hours remaining, 206.914062 MB of memory in use. ENERGY: 3235000 661.9908 1876.4337 1827.0847 112.6539 -212569.3256 17817.3123 0.0000 0.0000 34588.3908 -155685.4594 299.4344 -190273.8502 -155590.5463 299.2929 -133.0772 -94.8671 560898.3128 8.0731 8.0419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3235000 WRITING VELOCITIES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3236000 -56.0781 13.5021 72.6864 13.5022 -70.9259 72.1711 72.6853 72.1703 -234.127 GPRESSURE: 3236000 -67.7893 26.1402 -6.31409 6.31237 -69.7453 63.7443 86.2892 61.2398 -131.423 PRESSAVG: 3236000 -4.17694 17.9844 -5.42213 17.9844 -0.0632119 10.6048 -5.42212 10.6048 16.3541 GPRESSAVG: 3236000 -3.82953 18.2282 -5.06155 17.6027 -0.193177 10.713 -5.20883 10.717 16.0753 TIMING: 3236000 CPU: 8459.92, 0.00257318/step Wall: 8459.92, 0.00257318/step, 4.83472 hours remaining, 206.914062 MB of memory in use. ENERGY: 3236000 597.6143 1840.9482 1836.7441 103.0548 -212618.9947 18074.2582 0.0000 0.0000 34542.4958 -155623.8793 299.0370 -190166.3751 -155526.5779 299.5068 -120.3771 -89.6524 562461.4998 4.0380 4.0175 LDB: ============= START OF LOAD BALANCING ============== 8463.94 LDB: ============== END OF LOAD BALANCING =============== 8463.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8463.95 LDB: ============= START OF LOAD BALANCING ============== 8464.2 LDB: Largest compute 5786 load 0.023477 is 19.6% of average load 0.119542 LDB: Average compute 0.001366 is 1.1% of average load 0.119542 LDB: TIME 8464.21 LOAD: AVG 0.119542 MAX 0.168708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.223 MB LDB: TIME 8464.21 LOAD: AVG 0.119542 MAX 0.168708 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.426 MB LDB: TIME 8464.21 LOAD: AVG 0.119542 MAX 0.168708 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8464.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8464.21 PRESSURE: 3237000 67.8881 105.638 -61.0193 105.637 -155.614 -122.494 -61.0211 -122.496 -50.933 GPRESSURE: 3237000 115.369 151.259 -24.8602 -2.10963 -115.401 -75.8002 -90.5324 -167.092 -33.1457 PRESSAVG: 3237000 4.59965 -20.6463 -6.94065 -20.6463 4.07041 12.9058 -6.94062 12.9058 0.651794 GPRESSAVG: 3237000 4.26343 -20.677 -6.58866 -20.6034 4.03518 12.7449 -7.34398 12.7065 0.958701 TIMING: 3237000 CPU: 8462.5, 0.00258059/step Wall: 8462.5, 0.00258059/step, 4.84793 hours remaining, 205.257812 MB of memory in use. ENERGY: 3237000 595.2503 1876.4402 1864.9302 103.2142 -212986.4578 18131.3284 0.0000 0.0000 34445.2108 -155970.0837 298.1948 -190415.2945 -155867.5433 298.7092 -46.2196 -11.0594 562848.4002 3.1073 3.0858 PRESSURE: 3238000 -169.621 47.6527 -29.6441 47.6525 -0.141323 -66.8484 -29.6451 -66.8487 11.0444 GPRESSURE: 3238000 -169.2 -5.37358 -16.8364 82.6111 92.3386 -34.4611 -82.8602 -140.677 19.2394 PRESSAVG: 3238000 14.0542 -20.4096 -53.3888 -20.4096 -19.2658 -8.49516 -53.3888 -8.49515 0.376949 GPRESSAVG: 3238000 14.1674 -20.2152 -53.4415 -20.5588 -19.1817 -8.4556 -53.116 -8.54774 0.311008 TIMING: 3238000 CPU: 8465.07, 0.00256461/step Wall: 8465.07, 0.00256461/step, 4.81719 hours remaining, 205.257812 MB of memory in use. ENERGY: 3238000 652.0642 1846.4374 1815.8970 99.7242 -212627.1224 18045.1349 0.0000 0.0000 34432.1354 -155735.7293 298.0816 -190167.8647 -155635.4677 298.9387 -52.9059 -19.2072 563415.6941 -1.6116 -1.5678 PRESSURE: 3239000 56.1859 68.1562 -70.662 68.1556 -75.8208 65.1406 -70.6622 65.1395 -96.4928 GPRESSURE: 3239000 48.6194 39.9183 -57.515 163.346 -10.1549 94.3451 -7.81538 32.1676 -54.1171 PRESSAVG: 3239000 -26.3463 0.839353 8.42702 0.839337 31.6655 -0.530684 8.42706 -0.530673 -11.0967 GPRESSAVG: 3239000 -26.3666 0.687196 7.82461 1.41624 31.6724 -0.294422 8.55869 -0.789902 -10.8707 TIMING: 3239000 CPU: 8467.62, 0.00255437/step Wall: 8467.62, 0.00255437/step, 4.79724 hours remaining, 205.257812 MB of memory in use. ENERGY: 3239000 645.2598 1832.7895 1841.6475 108.2463 -213277.1863 18342.9405 0.0000 0.0000 34741.7303 -155764.5724 300.7618 -190506.3027 -155660.7329 298.8391 -38.7093 -5.2175 561879.4883 -1.9258 -1.8550 PRESSURE: 3240000 -177.052 -155.284 262.939 -155.285 -97.0273 47.8039 262.939 47.8035 -98.3956 GPRESSURE: 3240000 -129.745 -203.964 266.659 -138.34 -60.1767 -63.6672 305.27 0.423859 -73.7145 PRESSAVG: 3240000 1.8868 -27.0534 0.378348 -27.0533 19.3931 -11.1381 0.378344 -11.1381 -8.11845 GPRESSAVG: 3240000 2.06029 -27.2021 0.782012 -27.1885 19.2158 -11.2039 0.266038 -10.697 -8.06137 TIMING: 3240000 CPU: 8470.18, 0.00255816/step Wall: 8470.18, 0.00255816/step, 4.80367 hours remaining, 205.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240000 603.4785 1900.0332 1834.6319 110.1255 -212776.3239 17927.1095 0.0000 0.0000 34351.5586 -156049.3867 297.3841 -190400.9453 -155957.0845 299.3156 -124.1583 -87.8786 561402.0252 4.3871 4.4049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3240000 WRITING COORDINATES TO RESTART FILE AT STEP 3240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8474.22 LDB: ============== END OF LOAD BALANCING =============== 8474.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8474.22 LDB: ============= START OF LOAD BALANCING ============== 8474.48 LDB: Largest compute 5786 load 0.023072 is 19.3% of average load 0.119613 LDB: Average compute 0.001363 is 1.1% of average load 0.119613 LDB: TIME 8474.48 LOAD: AVG 0.119613 MAX 0.168142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.93 MB LDB: TIME 8474.48 LOAD: AVG 0.119613 MAX 0.168142 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.93 MB LDB: TIME 8474.48 LOAD: AVG 0.119613 MAX 0.168142 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8474.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8474.49 PRESSURE: 3241000 110.288 -123.957 58.2409 -123.958 249.493 2.40998 58.2416 2.40976 111.658 GPRESSURE: 3241000 71.5974 -96.6756 47.4286 -161.187 306.043 -18.689 77.9526 15.2347 197.81 PRESSAVG: 3241000 1.80938 13.2116 15.0834 13.2117 15.9924 -2.17914 15.0834 -2.17914 -13.6737 GPRESSAVG: 3241000 1.48146 13.553 15.329 13.1346 16.2503 -2.74733 15.5856 -2.17813 -13.6563 TIMING: 3241000 CPU: 8472.78, 0.0025939/step Wall: 8472.78, 0.0025939/step, 4.87005 hours remaining, 207.468750 MB of memory in use. ENERGY: 3241000 609.4829 1877.5268 1843.7403 96.1045 -213059.9046 18416.7296 0.0000 0.0000 34266.1620 -155950.1584 296.6448 -190216.3204 -155846.3096 298.1273 157.1465 191.8167 562268.4502 1.3760 1.3585 PRESSURE: 3242000 56.8524 81.5266 120.178 81.5279 -107.142 39.9852 120.177 39.9846 84.4416 GPRESSURE: 3242000 119.6 -8.83469 69.3573 124.689 -96.7127 44.4189 169.544 36.3308 112.889 PRESSAVG: 3242000 24.8293 6.82854 -7.27136 6.82858 -36.3914 0.970631 -7.27137 0.970596 -1.90148 GPRESSAVG: 3242000 24.9783 6.55822 -7.36158 6.92843 -36.4496 1.29266 -7.8969 0.699534 -1.88084 TIMING: 3242000 CPU: 8475.33, 0.00255815/step Wall: 8475.33, 0.00255815/step, 4.80222 hours remaining, 207.468750 MB of memory in use. ENERGY: 3242000 638.6543 1914.2677 1823.6483 111.3876 -213048.9770 18103.2082 0.0000 0.0000 34569.7463 -155888.0646 299.2730 -190457.8109 -155792.9920 298.6394 11.3838 45.2586 561961.7283 -4.4878 -4.4507 PRESSURE: 3243000 -151.36 2.28262 -32.9239 2.28284 358.471 -107.413 -32.9236 -107.413 -28.9886 GPRESSURE: 3243000 -75.8221 -35.7806 -68.5668 13.3874 359.349 -22.9336 -4.01398 -198.442 -5.88056 PRESSAVG: 3243000 15.9113 30.0951 6.18261 30.095 24.8706 30.4252 6.18258 30.4253 -45.0592 GPRESSAVG: 3243000 16.2952 30.683 6.02371 29.423 24.9279 30.2532 6.60633 30.5706 -45.1855 TIMING: 3243000 CPU: 8477.89, 0.00255746/step Wall: 8477.89, 0.00255746/step, 4.80021 hours remaining, 207.468750 MB of memory in use. ENERGY: 3243000 671.2260 1929.7820 1839.8705 106.0374 -213126.7866 18286.5377 0.0000 0.0000 34703.9903 -155589.3428 300.4351 -190293.3330 -155498.6212 299.1023 59.3740 92.5489 560583.0840 -1.4258 -1.3208 PRESSURE: 3244000 90.5341 6.73326 40.3791 6.73201 52.8251 -39.1027 40.3785 -39.1029 -116.71 GPRESSURE: 3244000 70.9947 -20.7782 43.4256 -37.013 89.0845 4.52219 13.6359 -2.26633 -28.5498 PRESSAVG: 3244000 4.487 13.8379 -14.1402 13.8379 38.677 -2.66181 -14.1402 -2.66186 -31.1157 GPRESSAVG: 3244000 4.79142 13.489 -13.8061 14.289 38.582 -3.05262 -14.4973 -2.45627 -30.9046 TIMING: 3244000 CPU: 8480.45, 0.00256105/step Wall: 8480.45, 0.00256105/step, 4.80623 hours remaining, 207.468750 MB of memory in use. ENERGY: 3244000 613.2955 1886.7440 1836.7975 93.0541 -213071.9542 18266.1375 0.0000 0.0000 34787.6372 -155588.2883 301.1592 -190375.9255 -155487.6581 299.8619 8.8830 43.8431 562201.7870 4.0161 4.1563 LDB: ============= START OF LOAD BALANCING ============== 8484.47 LDB: ============== END OF LOAD BALANCING =============== 8484.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8484.47 LDB: ============= START OF LOAD BALANCING ============== 8484.73 LDB: Largest compute 5786 load 0.024686 is 20.6% of average load 0.119628 LDB: Average compute 0.001357 is 1.1% of average load 0.119628 LDB: TIME 8484.73 LOAD: AVG 0.119628 MAX 0.169385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.594 MB LDB: TIME 8484.73 LOAD: AVG 0.119628 MAX 0.169385 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: TIME 8484.73 LOAD: AVG 0.119628 MAX 0.169385 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8484.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8484.74 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3245000 WRITING COORDINATES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3245000 -110.632 7.63886 -65.6652 7.63961 -126.69 -7.54381 -65.6648 -7.54433 -230.969 GPRESSURE: 3245000 -84.3266 -20.6413 -30.2109 58.6579 -98.7419 -31.9893 -65.5697 15.0125 -189.782 PRESSAVG: 3245000 -0.816153 -18.6604 18.2513 -18.6604 13.0865 -21.7164 18.2514 -21.7164 4.23777 GPRESSAVG: 3245000 -0.746997 -18.5274 17.9564 -19.0902 13.2167 -22.2111 18.3851 -21.6086 3.87604 TIMING: 3245000 CPU: 8485.38, 0.00493141/step Wall: 8485.38, 0.00493141/step, 9.25325 hours remaining, 206.050781 MB of memory in use. ENERGY: 3245000 653.8524 1929.6480 1825.8895 109.2172 -212689.0068 18035.6971 0.0000 0.0000 34384.6603 -155750.0424 297.6706 -190134.7027 -155657.2975 299.8274 -156.0970 -124.2836 562324.0900 5.5027 5.4486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3245000 PRESSURE: 3246000 -38.1522 84.4259 -24.7583 84.4259 10.3472 -45.9857 -24.7586 -45.9848 -172.183 GPRESSURE: 3246000 -71.2257 38.057 72.1366 75.6328 93.4153 -96.8826 -63.2567 30.3931 -128.04 PRESSAVG: 3246000 47.2045 -15.7476 -19.2146 -15.7476 -44.4958 -18.2432 -19.2146 -18.2432 -0.395045 GPRESSAVG: 3246000 46.7176 -16.1118 -18.9213 -15.4985 -44.1119 -18.1658 -19.1136 -18.2838 -0.265942 TIMING: 3246000 CPU: 8487.95, 0.00256824/step Wall: 8487.95, 0.00256824/step, 4.81831 hours remaining, 206.289062 MB of memory in use. ENERGY: 3246000 633.4100 1931.3191 1837.7673 92.4299 -212765.8278 18182.1317 0.0000 0.0000 34639.4792 -155449.2905 299.8766 -190088.7697 -155353.9205 300.4101 -66.6626 -35.2834 562130.4998 0.7712 0.7799 PRESSURE: 3247000 -42.7024 -64.8902 -90.6817 -64.89 -145.228 -130.719 -90.6806 -130.716 -30.0147 GPRESSURE: 3247000 -41.7467 -21.2333 -46.9314 -67.2622 -74.5918 -26.6892 -122.876 -159.075 4.31961 PRESSAVG: 3247000 -4.45015 16.6306 -0.53817 16.6306 -9.36909 -26.252 -0.538153 -26.252 12.7976 GPRESSAVG: 3247000 -4.30966 17.0306 -0.63543 16.419 -9.55896 -25.7518 -0.233751 -26.6895 12.8975 TIMING: 3247000 CPU: 8490.51, 0.0025567/step Wall: 8490.51, 0.0025567/step, 4.79594 hours remaining, 206.289062 MB of memory in use. ENERGY: 3247000 678.7123 1916.0635 1850.3653 115.8692 -213019.0867 18162.2209 0.0000 0.0000 34776.3700 -155519.4855 301.0617 -190295.8555 -155425.8206 299.8378 -72.6483 -37.3396 561360.8265 -0.3405 -0.3237 PRESSURE: 3248000 -19.8647 -115.18 -66.2525 -115.18 -316.681 -133.348 -66.2533 -133.348 -163.953 GPRESSURE: 3248000 14.3177 -50.0056 60.9231 -65.9988 -274.489 -116.658 -128.013 -100.071 -139.543 PRESSAVG: 3248000 17.1722 -1.32749 -14.877 -1.32748 -6.35462 -2.36531 -14.877 -2.36528 0.0730615 GPRESSAVG: 3248000 17.4411 -1.77859 -14.6393 -1.17456 -6.4242 -2.53149 -14.9993 -2.12675 0.0874701 TIMING: 3248000 CPU: 8493.07, 0.00256155/step Wall: 8493.07, 0.00256155/step, 4.80434 hours remaining, 206.289062 MB of memory in use. ENERGY: 3248000 689.5522 1942.3335 1833.5116 104.1942 -212628.4373 18062.5482 0.0000 0.0000 34530.6260 -155465.6715 298.9343 -189996.2975 -155376.2896 300.5111 -166.8327 -133.2382 562498.8867 3.6302 3.7014 LDB: ============= START OF LOAD BALANCING ============== 8497.09 LDB: ============== END OF LOAD BALANCING =============== 8497.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8497.09 LDB: ============= START OF LOAD BALANCING ============== 8497.35 LDB: Largest compute 5786 load 0.023655 is 19.8% of average load 0.119593 LDB: Average compute 0.001360 is 1.1% of average load 0.119593 LDB: TIME 8497.35 LOAD: AVG 0.119593 MAX 0.165892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.598 MB LDB: TIME 8497.35 LOAD: AVG 0.119593 MAX 0.165892 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.598 MB LDB: TIME 8497.35 LOAD: AVG 0.119593 MAX 0.165892 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8497.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8497.36 PRESSURE: 3249000 34.2742 12.7769 120.32 12.7756 -27.53 56.4478 120.318 56.4477 -39.328 GPRESSURE: 3249000 15.8338 63.0752 135.182 8.95501 71.5353 92.7968 110.144 80.3734 -27.8344 PRESSAVG: 3249000 -15.3028 4.36621 5.31886 4.36617 -26.7421 -2.25367 5.31881 -2.25362 14.8103 GPRESSAVG: 3249000 -15.5441 4.1975 4.81251 4.29343 -26.4961 -1.94295 5.55976 -2.46719 14.8362 TIMING: 3249000 CPU: 8495.64, 0.00257277/step Wall: 8495.64, 0.00257277/step, 4.82466 hours remaining, 204.828125 MB of memory in use. ENERGY: 3249000 640.5740 1915.7689 1840.2098 106.2903 -212589.3879 17934.2328 0.0000 0.0000 34582.9304 -155569.3817 299.3871 -190152.3121 -155474.3132 300.1572 -10.8613 19.8449 561107.0895 -9.0782 -9.0680 PRESSURE: 3250000 -208.25 -50.7548 136.054 -50.7556 -225.238 -105.674 136.053 -105.674 -256.45 GPRESSURE: 3250000 -140.025 -89.1832 76.1433 -14.6062 -166.887 -107.477 113.728 -100.693 -289.576 PRESSAVG: 3250000 26.3432 -25.2313 2.80733 -25.2313 -30.7547 -10.3713 2.80732 -10.3713 15.3518 GPRESSAVG: 3250000 26.3107 -24.9746 3.11259 -25.4081 -30.6202 -10.4205 2.61003 -10.3913 15.2645 TIMING: 3250000 CPU: 8498.21, 0.00256302/step Wall: 8498.21, 0.00256302/step, 4.80567 hours remaining, 204.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3250000 662.0712 1884.8398 1827.6055 105.8893 -212475.5977 17940.4428 0.0000 0.0000 34710.7533 -155343.9959 300.4937 -190054.7492 -155241.7919 299.6059 -229.9793 -198.8294 563228.3880 3.6467 3.6516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3250000 WRITING COORDINATES TO RESTART FILE AT STEP 3250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3251000 -154.997 -119.832 -139.451 -119.832 -10.2196 -2.39859 -139.451 -2.398 -49.8623 GPRESSURE: 3251000 -101.78 -92.25 -152.069 -138.024 -40.1786 71.7893 -94.014 -13.3217 25.8258 PRESSAVG: 3251000 3.16473 -36.7191 -5.63725 -36.7191 16.8175 12.7487 -5.63731 12.7487 -2.536 GPRESSAVG: 3251000 3.03406 -36.8085 -6.09623 -36.5973 16.9746 12.7358 -5.61923 12.5321 -2.57437 TIMING: 3251000 CPU: 8500.84, 0.00263537/step Wall: 8500.84, 0.00263537/step, 4.94059 hours remaining, 204.828125 MB of memory in use. ENERGY: 3251000 690.8031 1860.3925 1828.1191 105.5738 -212832.4993 18165.0702 0.0000 0.0000 34444.9857 -155737.5549 298.1929 -190182.5406 -155635.1929 299.5138 -71.6928 -38.7108 563550.3802 5.8154 5.8114 PRESSURE: 3252000 178.053 -218.417 53.9269 -218.416 69.192 74.0016 53.9268 74.0018 141.546 GPRESSURE: 3252000 227.447 -220.036 52.6782 -239.926 103.434 142.021 63.7801 67.3966 157.515 PRESSAVG: 3252000 -17.4753 -23.5586 4.36914 -23.5586 3.18576 5.64011 4.36915 5.64009 9.36135 GPRESSAVG: 3252000 -17.573 -23.5572 4.16412 -23.7338 3.21242 5.57545 4.31972 5.96621 9.33167 TIMING: 3252000 CPU: 8503.4, 0.00255693/step Wall: 8503.4, 0.00255693/step, 4.79283 hours remaining, 204.828125 MB of memory in use. ENERGY: 3252000 611.4545 1838.3965 1840.1708 110.9565 -213131.5935 18471.1196 0.0000 0.0000 34349.7054 -155909.7902 297.3680 -190259.4957 -155817.5891 298.8728 129.5970 162.7987 562734.5030 -1.6427 -1.6763 LDB: ============= START OF LOAD BALANCING ============== 8507.42 LDB: ============== END OF LOAD BALANCING =============== 8507.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8507.42 LDB: ============= START OF LOAD BALANCING ============== 8507.67 LDB: Largest compute 5786 load 0.023922 is 20.0% of average load 0.119723 LDB: Average compute 0.001361 is 1.1% of average load 0.119723 LDB: TIME 8507.68 LOAD: AVG 0.119723 MAX 0.171761 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.602 MB LDB: TIME 8507.68 LOAD: AVG 0.119723 MAX 0.171761 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.602 MB LDB: TIME 8507.68 LOAD: AVG 0.119723 MAX 0.171761 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.602 MB LDB: ============== END OF LOAD BALANCING =============== 8507.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8507.68 PRESSURE: 3253000 110.851 -108.968 11.8766 -108.969 4.31324 -47.6488 11.8765 -47.6478 -102.496 GPRESSURE: 3253000 148.728 -149.058 66.0049 -53.3692 29.8778 -105.888 39.7207 -39.9112 -76.5178 PRESSAVG: 3253000 15.4795 -8.71615 -1.73427 -8.71619 17.1443 13.2239 -1.73426 13.2239 -19.5841 GPRESSAVG: 3253000 15.7892 -8.74732 -1.36846 -8.49548 16.7074 12.7776 -1.57318 12.9471 -19.3664 TIMING: 3253000 CPU: 8505.97, 0.00257661/step Wall: 8505.97, 0.00257661/step, 4.82899 hours remaining, 205.417969 MB of memory in use. ENERGY: 3253000 622.7062 1868.9854 1817.6538 104.1418 -213028.1689 18176.5512 0.0000 0.0000 34819.0615 -155619.0689 301.4313 -190438.1305 -155530.7150 298.8711 4.2229 34.0293 562317.2660 4.3465 4.3767 PRESSURE: 3254000 -82.1253 182.702 -33.9175 182.702 65.3514 -42.3345 -33.9178 -42.3342 55.7651 GPRESSURE: 3254000 -15.9196 192.179 -125.389 208.421 85.7328 15.301 -18.7759 26.5138 81.2045 PRESSAVG: 3254000 -10.3918 -29.8809 -2.86518 -29.8809 8.69369 18.3347 -2.86518 18.3347 7.2584 GPRESSAVG: 3254000 -10.6095 -29.6234 -3.06595 -30.0321 8.81608 18.2569 -3.10512 18.4762 7.20027 TIMING: 3254000 CPU: 8508.54, 0.00256099/step Wall: 8508.54, 0.00256099/step, 4.79901 hours remaining, 205.417969 MB of memory in use. ENERGY: 3254000 610.8258 1892.3585 1835.4946 100.5559 -212721.5020 18174.7010 0.0000 0.0000 34744.8230 -155362.7432 300.7886 -190107.5661 -155258.6407 299.5247 12.9971 50.3392 562252.0787 1.8534 1.8023 PRESSURE: 3255000 297.808 -87.5925 -109.849 -87.5924 -244.667 99.6058 -109.849 99.6063 112.773 GPRESSURE: 3255000 324.479 -9.0108 -57.3815 -51.6051 -171.959 82.0352 -58.7375 144.559 129.201 PRESSAVG: 3255000 19.7789 7.40078 34.7383 7.40079 -27.3233 -7.62517 34.7383 -7.6252 24.4888 GPRESSAVG: 3255000 19.966 7.62414 35.3795 7.48694 -27.3347 -6.78874 34.8443 -8.29128 24.4179 TIMING: 3255000 CPU: 8511.1, 0.00256519/step Wall: 8511.1, 0.00256519/step, 4.80617 hours remaining, 205.417969 MB of memory in use. ENERGY: 3255000 621.1705 1924.1433 1838.5528 119.1864 -213130.9882 18252.1469 0.0000 0.0000 34725.1050 -155650.6833 300.6179 -190375.7883 -155553.6871 300.4969 55.3046 93.9072 559585.8174 5.6481 5.6831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3255000 WRITING COORDINATES TO RESTART FILE AT STEP 3255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3256000 94.4325 -129.286 -147.831 -129.287 -181.794 1.10776 -147.83 1.10583 -182.285 GPRESSURE: 3256000 151.898 -77.7516 -170.793 -203.098 -172.174 -31.9432 -204.939 83.0104 -152.023 PRESSAVG: 3256000 11.1851 -6.07422 21.3777 -6.07425 -22.4544 -2.95427 21.3777 -2.95423 12.3687 GPRESSAVG: 3256000 11.1097 -6.07327 21.4102 -5.83257 -22.3146 -3.32844 20.9815 -2.53584 12.3394 TIMING: 3256000 CPU: 8513.68, 0.00257873/step Wall: 8513.68, 0.00257873/step, 4.83082 hours remaining, 205.417969 MB of memory in use. ENERGY: 3256000 657.0384 1874.6951 1843.5910 96.2368 -212712.0163 17997.9504 0.0000 0.0000 34489.7412 -155752.7634 298.5803 -190242.5046 -155656.5219 299.2474 -89.8821 -57.4330 561334.9924 0.3665 0.3782 LDB: ============= START OF LOAD BALANCING ============== 8517.7 LDB: ============== END OF LOAD BALANCING =============== 8517.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8517.7 LDB: ============= START OF LOAD BALANCING ============== 8517.96 LDB: Largest compute 5786 load 0.024385 is 20.4% of average load 0.119766 LDB: Average compute 0.001370 is 1.1% of average load 0.119766 LDB: TIME 8517.96 LOAD: AVG 0.119766 MAX 0.163616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.242 MB LDB: TIME 8517.96 LOAD: AVG 0.119766 MAX 0.163616 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.242 MB LDB: TIME 8517.96 LOAD: AVG 0.119766 MAX 0.163616 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8517.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8517.97 PRESSURE: 3257000 -103.272 -16.0403 6.30077 -16.0406 -69.5066 31.2422 6.30128 31.2422 -46.83 GPRESSURE: 3257000 -74.8489 -83.3477 -79.1214 7.4589 -32.7833 72.0498 99.5017 -22.6566 -12.7874 PRESSAVG: 3257000 4.71723 23.046 -19.7478 23.046 10.6157 11.8489 -19.7478 11.8489 -9.13194 GPRESSAVG: 3257000 4.65621 23.0149 -20.0963 22.8979 10.6785 12.0942 -19.4717 11.8217 -9.10744 TIMING: 3257000 CPU: 8516.26, 0.00257757/step Wall: 8516.26, 0.00257757/step, 4.82793 hours remaining, 204.386719 MB of memory in use. ENERGY: 3257000 661.0255 1873.4920 1833.2249 117.7783 -212676.1164 18044.6939 0.0000 0.0000 34462.4374 -155683.4644 298.3440 -190145.9018 -155578.9877 299.6865 -73.2027 -40.1399 561158.7546 2.0670 2.0758 PRESSURE: 3258000 72.0243 -151.975 43.9219 -151.975 56.3451 177.729 43.9226 177.731 -105.24 GPRESSURE: 3258000 90.8118 -195.662 -61.7636 -115.13 142.826 135.919 63.0618 173.394 -104.921 PRESSAVG: 3258000 12.9135 6.52238 -2.67281 6.5224 -3.70195 17.0206 -2.67281 17.0206 -7.64813 GPRESSAVG: 3258000 13.2501 6.46078 -2.33377 6.38006 -3.71906 16.4787 -2.93685 16.817 -7.80886 TIMING: 3258000 CPU: 8518.82, 0.00255908/step Wall: 8518.82, 0.00255908/step, 4.79259 hours remaining, 204.386719 MB of memory in use. ENERGY: 3258000 642.4434 1911.7374 1810.4458 112.2516 -213012.8638 18284.0814 0.0000 0.0000 34377.8700 -155874.0343 297.6119 -190251.9043 -155781.6788 299.0802 7.7097 42.9058 562161.3237 0.5211 0.5741 PRESSURE: 3259000 -28.0415 -74.6554 109.588 -74.656 -53.6131 18.1139 109.589 18.1138 -38.938 GPRESSURE: 3259000 10.0751 -29.8842 32.8457 -87.3392 46.7989 -90.0557 140.011 123.886 -81.6837 PRESSAVG: 3259000 -15.8192 10.0993 14.1806 10.0993 36.7989 6.40627 14.1806 6.4063 -17.8913 GPRESSAVG: 3259000 -15.9488 10.204 13.8692 10.3128 36.7388 6.72385 14.5032 6.26837 -17.9431 TIMING: 3259000 CPU: 8521.38, 0.0025598/step Wall: 8521.38, 0.0025598/step, 4.79322 hours remaining, 204.386719 MB of memory in use. ENERGY: 3259000 629.2027 1892.6592 1835.6905 117.2614 -212821.5006 18080.0238 0.0000 0.0000 34390.4893 -155876.1738 297.7211 -190266.6631 -155784.8293 299.0384 -40.1975 -8.2699 562473.3088 1.0295 0.9490 PRESSURE: 3260000 -129.051 -101.946 6.015 -101.945 -68.5625 117.444 6.01382 117.445 160.425 GPRESSURE: 3260000 -83.2825 -46.6258 71.3256 -105.433 -56.9107 177.388 17.1174 113.716 198.366 PRESSAVG: 3260000 -12.0796 24.5798 -21.6596 24.5798 37.5961 33.7904 -21.6596 33.7904 -5.26288 GPRESSAVG: 3260000 -12.1976 24.6869 -21.3679 24.5536 37.6669 34.1963 -21.3638 34.0301 -5.13732 TIMING: 3260000 CPU: 8523.94, 0.00256039/step Wall: 8523.94, 0.00256039/step, 4.79362 hours remaining, 204.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260000 596.8809 1890.1871 1875.8918 102.5436 -213574.2574 18244.8853 0.0000 0.0000 34418.3197 -156445.5490 297.9620 -190863.8687 -156358.2141 297.9554 -12.3961 19.3910 560766.3337 6.7512 6.7773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3260000 WRITING COORDINATES TO RESTART FILE AT STEP 3260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8528.32 LDB: ============== END OF LOAD BALANCING =============== 8528.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8528.32 LDB: ============= START OF LOAD BALANCING ============== 8528.58 LDB: Largest compute 5786 load 0.024039 is 20.1% of average load 0.119659 LDB: Average compute 0.001357 is 1.1% of average load 0.119659 LDB: TIME 8528.58 LOAD: AVG 0.119659 MAX 0.16853 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.438 MB LDB: TIME 8528.58 LOAD: AVG 0.119659 MAX 0.16853 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.68 MB LDB: TIME 8528.58 LOAD: AVG 0.119659 MAX 0.16853 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8528.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8528.59 PRESSURE: 3261000 147.814 16.1777 28.1587 16.1773 -225.217 34.2813 28.1594 34.2801 61.2938 GPRESSURE: 3261000 218.305 10.357 115.495 -79.4682 -199.608 -0.969332 8.69992 48.6757 54.5115 PRESSAVG: 3261000 -7.45526 7.6832 2.72193 7.68323 -7.89848 1.11245 2.72193 1.11253 18.2566 GPRESSAVG: 3261000 -7.3743 7.58102 2.48245 7.56601 -7.73343 0.606989 3.06743 1.50896 17.9693 TIMING: 3261000 CPU: 8526.88, 0.00293969/step Wall: 8526.88, 0.00293969/step, 5.50294 hours remaining, 206.371094 MB of memory in use. ENERGY: 3261000 656.4535 1911.1243 1859.2178 105.4067 -213439.5212 18215.3768 0.0000 0.0000 34441.3544 -156250.5877 298.1615 -190691.9421 -156161.7951 297.3900 -5.3697 24.4030 560821.9683 0.9676 0.9539 PRESSURE: 3262000 -76.6808 80.1832 179.854 80.1841 -229.614 48.0636 179.854 48.0645 -264.403 GPRESSURE: 3262000 -57.2187 82.0364 194.767 96.5201 -218.314 -14.4186 166.459 63.3712 -196.816 PRESSAVG: 3262000 -15.3058 21.619 -14.7071 21.619 28.3738 -6.00093 -14.7071 -6.00097 -20.165 GPRESSAVG: 3262000 -15.4388 21.7494 -14.9756 21.6649 28.1342 -5.98153 -14.7916 -6.05604 -19.6982 TIMING: 3262000 CPU: 8529.43, 0.00255676/step Wall: 8529.43, 0.00255676/step, 4.7854 hours remaining, 206.570312 MB of memory in use. ENERGY: 3262000 657.9853 1915.7196 1838.6756 116.2608 -212850.8961 18033.7432 0.0000 0.0000 34258.2989 -156030.2127 296.5767 -190288.5116 -155938.0210 298.1786 -190.2327 -157.4495 563545.5465 -2.3657 -2.3343 PRESSURE: 3263000 -32.99 -115.702 -30.2446 -115.701 -99.1948 27.9011 -30.2453 27.9013 38.3348 GPRESSURE: 3263000 -19.7344 -28.8792 -31.969 -62.1301 -32.5974 74.4008 -100.438 84.8098 64.1167 PRESSAVG: 3263000 6.16926 23.5283 4.54345 23.5283 35.8437 -8.05152 4.54346 -8.0515 -44.7414 GPRESSAVG: 3263000 6.28101 23.1729 4.96381 23.6735 35.9496 -8.45175 4.53932 -8.03594 -45.0361 TIMING: 3263000 CPU: 8531.99, 0.002559/step Wall: 8531.99, 0.002559/step, 4.78888 hours remaining, 206.570312 MB of memory in use. ENERGY: 3263000 640.6819 1870.7773 1820.5992 105.2144 -213038.0670 18127.2432 0.0000 0.0000 34454.5508 -156019.0002 298.2757 -190473.5510 -155927.6761 298.2419 -31.2833 3.9283 562743.5973 -0.9095 -0.9352 PRESSURE: 3264000 -9.36862 -112.946 -133.383 -112.946 -6.2122 105.067 -133.383 105.068 87.8102 GPRESSURE: 3264000 45.0839 -154.145 -154.279 -55.4129 -34.2325 183.466 -45.6534 102.398 168.402 PRESSAVG: 3264000 -14.4158 3.45185 -10.7562 3.45186 6.82399 -14.9277 -10.7562 -14.9277 2.83481 GPRESSAVG: 3264000 -14.6254 3.68082 -10.8809 2.90077 6.7128 -14.6579 -11.1681 -14.8178 3.12743 TIMING: 3264000 CPU: 8534.55, 0.00255711/step Wall: 8534.55, 0.00255711/step, 4.78463 hours remaining, 206.570312 MB of memory in use. ENERGY: 3264000 598.8679 1879.2479 1854.9083 120.4727 -213281.8741 18227.4050 0.0000 0.0000 34732.0549 -155868.9174 300.6781 -190600.9723 -155780.1535 298.5193 24.0765 59.7512 560995.5537 -1.5857 -1.5951 LDB: ============= START OF LOAD BALANCING ============== 8538.57 LDB: ============== END OF LOAD BALANCING =============== 8538.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8538.57 LDB: ============= START OF LOAD BALANCING ============== 8538.83 LDB: Largest compute 5786 load 0.024559 is 20.5% of average load 0.119666 LDB: Average compute 0.001365 is 1.1% of average load 0.119666 LDB: TIME 8538.83 LOAD: AVG 0.119666 MAX 0.164967 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.402 MB LDB: TIME 8538.83 LOAD: AVG 0.119666 MAX 0.164967 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.605 MB LDB: TIME 8538.83 LOAD: AVG 0.119666 MAX 0.164967 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.605 MB LDB: ============== END OF LOAD BALANCING =============== 8538.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8538.84 PRESSURE: 3265000 173.433 -26.4447 -111.515 -26.444 -124.519 -3.19013 -111.515 -3.19056 166.85 GPRESSURE: 3265000 205.083 43.1019 -90.3071 -106.363 -89.0198 -29.249 -44.3024 3.38749 198.14 PRESSAVG: 3265000 -6.30139 -12.1624 -22.2029 -12.1624 1.64743 11.5538 -22.2029 11.5538 21.1771 GPRESSAVG: 3265000 -6.53435 -12.0851 -21.8589 -12.0419 1.75111 11.4329 -22.2181 11.3583 21.2431 TIMING: 3265000 CPU: 8537.13, 0.00257795/step Wall: 8537.13, 0.00257795/step, 4.82292 hours remaining, 206.429688 MB of memory in use. ENERGY: 3265000 657.5266 1926.1809 1834.5977 98.8781 -212950.6759 18281.7797 0.0000 0.0000 34335.9368 -155815.7761 297.2488 -190151.7128 -155718.5498 299.0107 71.9213 104.7345 562389.4390 5.5077 5.4866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3265000 WRITING COORDINATES TO RESTART FILE AT STEP 3265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3266000 9.73286 117.885 88.5881 117.883 76.4127 -160.445 88.5879 -160.446 334.844 GPRESSURE: 3266000 19.3262 170.06 101.982 82.8585 98.7318 -151.048 -1.55341 -153.191 403.371 PRESSAVG: 3266000 -50.9541 3.82895 16.7694 3.82889 30.8892 37.9531 16.7694 37.9531 5.85505 GPRESSAVG: 3266000 -50.472 3.56102 16.4089 4.11716 30.6955 37.8518 16.9117 37.77 5.73055 TIMING: 3266000 CPU: 8539.79, 0.00266171/step Wall: 8539.79, 0.00266171/step, 4.97887 hours remaining, 206.429688 MB of memory in use. ENERGY: 3266000 659.3271 1857.7180 1845.4300 106.3072 -213482.2361 18590.3483 0.0000 0.0000 34638.2843 -155784.8213 299.8663 -190423.1055 -155696.6824 299.0317 140.3300 173.8098 562167.4887 -4.7366 -4.6820 PRESSURE: 3267000 268.966 -102.464 -11.7335 -102.462 69.9644 66.3084 -11.7333 66.3075 41.7644 GPRESSURE: 3267000 244.994 -121.194 -100.52 -86.9398 163.323 63.767 54.9492 34.84 66.41 PRESSAVG: 3267000 -10.0427 23.3458 -12.6296 23.3459 -13.7979 -10.9 -12.6296 -10.9 25.1501 GPRESSAVG: 3267000 -9.87907 23.4043 -12.8677 23.5759 -13.6415 -10.745 -12.7163 -10.8669 24.7828 TIMING: 3267000 CPU: 8542.35, 0.00256314/step Wall: 8542.35, 0.00256314/step, 4.79378 hours remaining, 206.687500 MB of memory in use. ENERGY: 3267000 655.8975 1879.0833 1799.0250 98.5671 -212958.3717 18366.6605 0.0000 0.0000 34792.6360 -155366.5022 301.2025 -190159.1382 -155270.1175 299.6161 126.8982 158.2423 563472.1821 0.4365 0.4207 PRESSURE: 3268000 114.592 35.9994 137.136 35.999 61.8655 -136.756 137.136 -136.756 -19.1495 GPRESSURE: 3268000 122.725 142.519 101.36 -135.594 123.877 -160.102 173.651 -49.8445 13.0223 PRESSAVG: 3268000 -41.0939 -9.04175 2.93837 -9.04176 19.1992 -3.83515 2.93839 -3.83512 0.199387 GPRESSAVG: 3268000 -41.0404 -9.34667 3.01009 -9.11526 19.0431 -3.71518 2.57217 -3.63646 0.291548 TIMING: 3268000 CPU: 8544.91, 0.00255765/step Wall: 8544.91, 0.00255765/step, 4.78281 hours remaining, 206.687500 MB of memory in use. ENERGY: 3268000 623.1128 1951.3136 1846.9427 110.4810 -212925.6802 18187.4577 0.0000 0.0000 34761.3431 -155445.0294 300.9316 -190206.3725 -155340.9382 300.2848 52.4362 86.5414 562764.7514 -7.2318 -7.2352 LDB: ============= START OF LOAD BALANCING ============== 8548.93 LDB: ============== END OF LOAD BALANCING =============== 8548.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8548.93 LDB: ============= START OF LOAD BALANCING ============== 8549.19 LDB: Largest compute 5786 load 0.025491 is 21.3% of average load 0.119557 LDB: Average compute 0.001370 is 1.1% of average load 0.119557 LDB: TIME 8549.19 LOAD: AVG 0.119557 MAX 0.168456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.594 MB LDB: TIME 8549.19 LOAD: AVG 0.119557 MAX 0.168456 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.598 MB LDB: TIME 8549.19 LOAD: AVG 0.119557 MAX 0.168456 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8549.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8549.2 PRESSURE: 3269000 155.304 -54.005 -77.6161 -54.0051 94.6466 -40.558 -77.6147 -40.5572 42.8398 GPRESSURE: 3269000 200.405 -98.0218 -66.9933 -45.3085 108.014 -41.9199 -112.822 33.5254 81.0977 PRESSAVG: 3269000 -13.6093 29.9983 12.284 29.9984 16.404 -48.7467 12.284 -48.7466 17.6404 GPRESSAVG: 3269000 -13.6279 30.3777 12.4282 30.0998 16.2991 -48.8857 12.1077 -48.5466 17.901 TIMING: 3269000 CPU: 8547.48, 0.00256875/step Wall: 8547.48, 0.00256875/step, 4.80285 hours remaining, 204.753906 MB of memory in use. ENERGY: 3269000 664.2920 1928.0899 1834.6910 98.3576 -213062.6617 18377.0408 0.0000 0.0000 34609.7855 -155550.4049 299.6196 -190160.1904 -155453.7040 299.6810 97.5968 129.8386 560899.7818 6.8117 6.8574 PRESSURE: 3270000 82.6634 114.526 -7.11644 114.525 -409.524 -38.8104 -7.11721 -38.8103 -247.186 GPRESSURE: 3270000 98.6076 67.6646 -59.7021 103.112 -414.038 -96.8636 65.8153 -19.9844 -153.87 PRESSAVG: 3270000 -6.42704 -15.6285 6.67465 -15.6285 3.20015 -29.3946 6.67469 -29.3946 11.9959 GPRESSAVG: 3270000 -6.50505 -15.5568 6.59774 -15.5058 3.16966 -29.2665 7.14467 -29.4012 12.0123 TIMING: 3270000 CPU: 8550.04, 0.00255748/step Wall: 8550.04, 0.00255748/step, 4.78106 hours remaining, 204.957031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270000 645.0415 1861.4763 1829.7060 109.0205 -212572.5476 17829.8573 0.0000 0.0000 34420.2456 -155877.2004 297.9787 -190297.4460 -155776.7486 299.5051 -191.3488 -156.4334 563084.9044 2.9230 2.8923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3270000 WRITING COORDINATES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3271000 -28.9071 -129.368 -233.176 -129.368 114.554 -82.7536 -233.176 -82.7549 -148.02 GPRESSURE: 3271000 50.8045 -105.108 -228.549 -88.6871 89.5426 -124.285 -161.138 -80.7162 -107.91 PRESSAVG: 3271000 -17.9314 -21.7793 -32.6385 -21.7793 49.656 -37.5633 -32.6385 -37.5634 -7.75088 GPRESSAVG: 3271000 -18.0787 -22.1874 -32.5278 -21.8896 49.8863 -37.1878 -32.7707 -38.2246 -7.91443 TIMING: 3271000 CPU: 8552.61, 0.00257811/step Wall: 8552.61, 0.00257811/step, 4.81892 hours remaining, 204.957031 MB of memory in use. ENERGY: 3271000 626.8237 1916.7044 1834.1653 111.0861 -212717.7359 18123.9657 0.0000 0.0000 34559.1762 -155545.8144 299.1814 -190104.9906 -155443.3438 299.1043 -20.7910 10.8125 562252.6822 7.9912 7.9644 PRESSURE: 3272000 171.312 148.079 -64.2318 148.079 -16.9934 2.3 -64.2312 2.30047 -316.315 GPRESSURE: 3272000 128.138 176.895 10.8 153.055 -11.1425 -77.3026 -112.435 140.413 -181.366 PRESSAVG: 3272000 50.2442 5.45515 -16.3015 5.45518 -44.7097 -9.05814 -16.3015 -9.05817 14.456 GPRESSAVG: 3272000 50.4236 5.79257 -16.752 5.34534 -45.1197 -9.43298 -16.4589 -9.09963 14.8631 TIMING: 3272000 CPU: 8555.17, 0.00255745/step Wall: 8555.17, 0.00255745/step, 4.77959 hours remaining, 204.957031 MB of memory in use. ENERGY: 3272000 726.0893 1913.9274 1849.9970 99.1184 -213288.7618 18271.8584 0.0000 0.0000 34827.3359 -155600.4354 301.5029 -190427.7713 -155501.5294 299.7718 -53.9990 -21.4568 562415.4389 6.6635 6.7223 LDB: ============= START OF LOAD BALANCING ============== 8559.19 LDB: ============== END OF LOAD BALANCING =============== 8559.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8559.19 LDB: ============= START OF LOAD BALANCING ============== 8559.45 LDB: Largest compute 5786 load 0.026142 is 21.8% of average load 0.119659 LDB: Average compute 0.001364 is 1.1% of average load 0.119659 LDB: TIME 8559.45 LOAD: AVG 0.119659 MAX 0.169703 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.84 MB LDB: TIME 8559.45 LOAD: AVG 0.119659 MAX 0.169703 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: TIME 8559.45 LOAD: AVG 0.119659 MAX 0.169703 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8559.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8559.46 PRESSURE: 3273000 -160.432 166.622 -40.013 166.622 -5.48181 -39.6298 -40.014 -39.6295 -116.26 GPRESSURE: 3273000 -128.91 156.304 -12.1558 163.064 10.6148 10.6442 -40.7806 -39.5218 -75.2678 PRESSAVG: 3273000 12.141 -2.90595 -9.19544 -2.90593 -2.99839 16.3319 -9.19543 16.3319 -11.9814 GPRESSAVG: 3273000 12.3407 -3.39786 -8.36166 -2.79841 -2.97489 16.3748 -9.28557 16.3668 -12.2706 TIMING: 3273000 CPU: 8557.74, 0.00256678/step Wall: 8557.74, 0.00256678/step, 4.79631 hours remaining, 205.988281 MB of memory in use. ENERGY: 3273000 626.4665 1927.7511 1859.2816 96.8230 -212839.0224 18073.4576 0.0000 0.0000 34588.1623 -155667.0804 299.4324 -190255.2427 -155581.6174 299.8270 -94.0578 -64.5211 561912.2793 -0.9463 -0.9683 PRESSURE: 3274000 198.484 -106.519 -76.7356 -106.519 85.414 71.0321 -76.7361 71.031 -30.7967 GPRESSURE: 3274000 176.043 -158.221 -100.277 -161.196 121.915 50.9272 -61.1938 67.7186 59.3325 PRESSAVG: 3274000 -20.3562 -3.1287 -14.9223 -3.12872 15.1733 -8.73702 -14.9223 -8.73704 1.96431 GPRESSAVG: 3274000 -20.6263 -2.96265 -15.1366 -3.2523 15.1099 -8.73236 -14.7473 -9.11395 2.31013 TIMING: 3274000 CPU: 8560.29, 0.00255257/step Wall: 8560.29, 0.00255257/step, 4.76905 hours remaining, 205.988281 MB of memory in use. ENERGY: 3274000 611.3127 1899.3051 1846.8877 94.2536 -213347.3042 18656.3640 0.0000 0.0000 34289.7766 -155949.4045 296.8492 -190239.1811 -155853.1902 298.4859 84.3672 119.0966 563820.6455 -1.0729 -1.0688 PRESSURE: 3275000 -49.4596 -33.0727 -114.317 -33.0727 -327.514 59.4085 -114.317 59.4073 -12.3129 GPRESSURE: 3275000 -50.0143 29.7903 -83.8158 -85.6556 -284.731 -34.4213 -63.9143 59.1977 43.5123 PRESSAVG: 3275000 5.86649 -11.3013 0.874855 -11.3014 -24.7282 31.1152 0.874863 31.1152 25.1396 GPRESSAVG: 3275000 5.96158 -11.4919 0.87981 -11.0738 -24.4986 30.8554 1.17445 31.3034 24.8595 TIMING: 3275000 CPU: 8562.84, 0.00255101/step Wall: 8562.84, 0.00255101/step, 4.76543 hours remaining, 205.988281 MB of memory in use. ENERGY: 3275000 634.9266 1831.5283 1862.6219 113.2455 -212772.1020 17910.4961 0.0000 0.0000 34407.2327 -156012.0509 297.8661 -190419.2836 -155928.0818 297.6571 -129.7622 -97.0775 562614.0072 2.0926 2.1075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3275000 WRITING COORDINATES TO RESTART FILE AT STEP 3275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3276000 -156.965 230.306 60.6555 230.307 -263.627 -19.0085 60.6548 -19.0087 -7.87648 GPRESSURE: 3276000 -105.918 253.736 3.39406 147.841 -233.204 -37.4219 99.0289 91.0204 18.0071 PRESSAVG: 3276000 -16.4586 11.736 8.2269 11.7361 16.8778 3.42994 8.22686 3.4299 12.3411 GPRESSAVG: 3276000 -16.3167 12.1732 8.05959 11.1695 16.9633 3.43774 8.78309 3.64299 12.6635 TIMING: 3276000 CPU: 8565.42, 0.00257739/step Wall: 8565.42, 0.00257739/step, 4.81399 hours remaining, 205.988281 MB of memory in use. ENERGY: 3276000 682.8952 1886.6368 1832.0158 94.7436 -213214.9972 18301.3737 0.0000 0.0000 34431.8439 -155985.4882 298.0791 -190417.3321 -155887.7776 298.7190 -142.8227 -107.0385 562109.8629 4.2534 4.4367 LDB: ============= START OF LOAD BALANCING ============== 8569.44 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8569.44 LDB: =============== DONE WITH MIGRATION ================ 8569.44 LDB: ============= START OF LOAD BALANCING ============== 8569.7 LDB: Largest compute 5786 load 0.025095 is 21.0% of average load 0.119637 LDB: Average compute 0.001367 is 1.1% of average load 0.119637 LDB: TIME 8569.7 LOAD: AVG 0.119637 MAX 0.168746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.555 MB LDB: TIME 8569.7 LOAD: AVG 0.119637 MAX 0.168746 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.559 MB LDB: TIME 8569.7 LOAD: AVG 0.119637 MAX 0.168746 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8569.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8569.71 PRESSURE: 3277000 -79.7222 140.185 1.01596 140.185 -149.203 -67.7964 1.01793 -67.7966 60.5725 GPRESSURE: 3277000 -43.0739 123.742 42.6518 127.538 -133.541 -93.6722 -81.3379 -21.1371 107.386 PRESSAVG: 3277000 5.41285 43.3833 -21.7383 43.3833 -3.75289 39.3583 -21.7383 39.3582 -3.46964 GPRESSAVG: 3277000 5.47945 43.423 -21.7563 43.1972 -3.80965 39.436 -22.0668 39.0539 -3.7205 TIMING: 3277000 CPU: 8567.99, 0.00257297/step Wall: 8567.99, 0.00257297/step, 4.80502 hours remaining, 206.132812 MB of memory in use. ENERGY: 3277000 659.5460 1904.0970 1805.3028 107.5889 -213032.9990 18254.1606 0.0000 0.0000 34301.2967 -156001.0070 296.9490 -190302.3037 -155903.9331 298.3504 -56.1176 -23.0763 562252.6477 -0.6032 -0.6836 PRESSURE: 3278000 216.696 -67.0775 59.779 -67.0772 -73.8422 -132.729 59.778 -132.729 -26.6788 GPRESSURE: 3278000 224.319 -28.2598 117.385 -106.896 -26.064 -41.3255 42.9411 -118.609 11.7747 PRESSAVG: 3278000 5.90223 -17.6372 34.7777 -17.6372 14.8806 -23.3168 34.7778 -23.3168 -17.5579 GPRESSAVG: 3278000 5.67788 -17.6055 35.0532 -17.4279 14.7253 -23.1241 34.822 -23.2673 -17.5126 TIMING: 3278000 CPU: 8570.55, 0.00255698/step Wall: 8570.55, 0.00255698/step, 4.77445 hours remaining, 206.132812 MB of memory in use. ENERGY: 3278000 616.8438 1883.5505 1831.7477 111.6317 -213210.4954 18402.1116 0.0000 0.0000 34465.0565 -155899.5538 298.3666 -190364.6102 -155798.3406 298.4637 38.7251 70.0098 563134.9725 1.0750 0.9635 PRESSURE: 3279000 -34.0433 -112.164 185.544 -112.164 -192.65 3.51246 185.543 3.51266 -120.701 GPRESSURE: 3279000 19.5077 -12.053 190.725 -123.199 -174.487 -8.87211 147.249 20.9522 -98.6173 PRESSAVG: 3279000 -15.0298 -25.8001 21.9736 -25.8002 4.14585 11.523 21.9736 11.523 29.3541 GPRESSAVG: 3279000 -15.0435 -25.7636 22.0052 -25.9471 4.15966 11.383 21.8193 12.0434 29.4151 TIMING: 3279000 CPU: 8573.1, 0.00255492/step Wall: 8573.1, 0.00255492/step, 4.7699 hours remaining, 206.132812 MB of memory in use. ENERGY: 3279000 629.0397 1910.9292 1849.2532 109.9041 -213320.8627 18175.7910 0.0000 0.0000 34506.8350 -156139.1105 298.7283 -190645.9454 -156042.9379 298.4352 -115.7980 -84.5321 561890.5607 6.1567 6.1771 PRESSURE: 3280000 61.8093 -97.6391 24.1108 -97.6393 -163.178 -67.9791 24.1107 -67.9783 -39.4385 GPRESSURE: 3280000 67.633 -91.2142 1.72923 -30.7965 -141.958 -29.0996 79.2981 -7.99326 28.7571 PRESSAVG: 3280000 -6.96283 -1.83139 9.13213 -1.83137 16.3661 15.9584 9.13216 15.9584 3.80304 GPRESSAVG: 3280000 -6.92172 -2.33947 9.04465 -1.52486 16.6914 15.5628 9.39744 15.5309 3.39892 TIMING: 3280000 CPU: 8575.66, 0.00255785/step Wall: 8575.66, 0.00255785/step, 4.77466 hours remaining, 206.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280000 610.8939 1974.5830 1852.0367 126.0067 -212969.5460 18020.7209 0.0000 0.0000 34418.6506 -155966.6543 297.9649 -190385.3049 -155879.0336 298.0488 -46.9356 -15.1891 561056.7185 4.4021 4.3895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3280000 WRITING COORDINATES TO RESTART FILE AT STEP 3280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8579.98 LDB: ============== END OF LOAD BALANCING =============== 8579.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8579.99 LDB: ============= START OF LOAD BALANCING ============== 8580.24 LDB: Largest compute 5786 load 0.025037 is 20.9% of average load 0.119627 LDB: Average compute 0.001364 is 1.1% of average load 0.119627 LDB: TIME 8580.25 LOAD: AVG 0.119627 MAX 0.167351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.199 MB LDB: TIME 8580.25 LOAD: AVG 0.119627 MAX 0.167351 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: TIME 8580.25 LOAD: AVG 0.119627 MAX 0.167351 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8580.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8580.25 PRESSURE: 3281000 -1.56965 -31.8546 -187.813 -31.8545 250.973 -29.8797 -187.812 -29.8787 23.1732 GPRESSURE: 3281000 84.795 -154.887 -285.699 31.4601 255.597 -21.3986 -168.945 -52.7174 40.0246 PRESSAVG: 3281000 -2.77956 -4.25009 5.09488 -4.25013 -16.5088 -2.79588 5.09485 -2.79581 12.5958 GPRESSAVG: 3281000 -2.68914 -3.72173 4.65757 -4.56832 -16.8148 -2.47293 5.25964 -2.69045 12.7583 TIMING: 3281000 CPU: 8578.54, 0.00287424/step Wall: 8578.54, 0.00287424/step, 5.36446 hours remaining, 205.148438 MB of memory in use. ENERGY: 3281000 638.1985 1861.8302 1875.7667 121.8575 -213267.5985 18412.2642 0.0000 0.0000 34559.5705 -155798.1110 299.1849 -190357.6815 -155697.2578 298.9332 90.8590 126.8057 562168.7705 -2.2309 -2.2486 PRESSURE: 3282000 -157.247 -149.34 -126.259 -149.341 47.2509 -2.18956 -126.259 -2.18904 -144.456 GPRESSURE: 3282000 -85.5219 -180.863 -94.2784 -85.6481 70.6841 132.815 -116.63 -22.3731 -147.787 PRESSAVG: 3282000 14.8235 -8.87494 -6.05041 -8.8749 -9.21523 -15.5494 -6.05042 -15.5493 11.5306 GPRESSAVG: 3282000 14.6395 -9.40742 -5.96425 -8.23122 -9.09571 -15.5356 -6.20159 -15.5657 11.6683 TIMING: 3282000 CPU: 8581.09, 0.00255162/step Wall: 8581.09, 0.00255162/step, 4.7616 hours remaining, 205.148438 MB of memory in use. ENERGY: 3282000 627.1041 1868.1176 1863.8218 105.5136 -212680.1775 18012.5299 0.0000 0.0000 34922.8458 -155280.2447 302.3298 -190203.0905 -155173.4377 300.1017 -84.8175 -54.2083 563485.1374 5.7129 5.7374 PRESSURE: 3283000 -25.1415 14.2211 77.1008 14.2213 266.624 2.69358 77.1006 2.69451 -60.7386 GPRESSURE: 3283000 31.3067 -32.8258 174.161 3.76246 260.095 83.7452 63.9624 -43.307 -7.82183 PRESSAVG: 3283000 22.0853 28.8011 12.0245 28.8011 -25.1023 -6.37125 12.0246 -6.37124 6.30513 GPRESSAVG: 3283000 22.2145 28.7231 12.3609 28.5603 -25.0804 -6.41649 11.9979 -6.40327 6.2089 TIMING: 3283000 CPU: 8583.65, 0.00256083/step Wall: 8583.65, 0.00256083/step, 4.77808 hours remaining, 205.214844 MB of memory in use. ENERGY: 3283000 627.1079 1880.7953 1841.3224 109.2195 -212877.6263 18161.0667 0.0000 0.0000 34633.2122 -155624.9025 299.8224 -190258.1146 -155535.9886 299.6662 60.2480 94.5265 561506.7814 1.0960 1.1143 PRESSURE: 3284000 -120.354 -63.8339 -164.461 -63.8331 31.6063 -7.99203 -164.46 -7.99167 -193.056 GPRESSURE: 3284000 -26.5134 -42.2194 -129.939 -29.6584 7.80664 -58.8359 -126.476 -39.2016 -157.112 PRESSAVG: 3284000 -31.6778 13.8742 3.57049 13.8742 45.493 -21.5467 3.57051 -21.5467 -13.6099 GPRESSAVG: 3284000 -31.8929 14.092 3.25849 14.0904 45.3403 -21.7848 3.99975 -21.2281 -13.233 TIMING: 3284000 CPU: 8586.21, 0.00255962/step Wall: 8586.21, 0.00255962/step, 4.77512 hours remaining, 205.214844 MB of memory in use. ENERGY: 3284000 678.6878 1833.7558 1819.4588 112.0664 -212280.0443 17918.2041 0.0000 0.0000 34527.7373 -155390.1342 298.9093 -189917.8714 -155292.6972 299.2770 -93.9346 -58.6061 563127.4223 0.0684 0.0715 LDB: ============= START OF LOAD BALANCING ============== 8590.23 LDB: ============== END OF LOAD BALANCING =============== 8590.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8590.23 LDB: ============= START OF LOAD BALANCING ============== 8590.48 LDB: Largest compute 5786 load 0.022764 is 19.0% of average load 0.119617 LDB: Average compute 0.001361 is 1.1% of average load 0.119617 LDB: TIME 8590.49 LOAD: AVG 0.119617 MAX 0.167942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.602 MB LDB: TIME 8590.49 LOAD: AVG 0.119617 MAX 0.167942 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.68 MB LDB: TIME 8590.49 LOAD: AVG 0.119617 MAX 0.167942 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.68 MB LDB: ============== END OF LOAD BALANCING =============== 8590.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8590.49 PRESSURE: 3285000 163.171 23.7808 -97.8745 23.7811 43.8348 55.7608 -97.8745 55.7602 -88.9085 GPRESSURE: 3285000 160.573 -26.7741 -118.704 24.9132 70.3261 7.06697 -14.9479 155.409 -27.8002 PRESSAVG: 3285000 -19.2015 -46.767 -6.61324 -46.767 28.4734 -0.278524 -6.61323 -0.278515 -13.5044 GPRESSAVG: 3285000 -19.2966 -46.4249 -6.31578 -47.0744 28.6806 -0.0440652 -7.01769 -0.721606 -13.543 TIMING: 3285000 CPU: 8588.78, 0.00257324/step Wall: 8588.78, 0.00257324/step, 4.79981 hours remaining, 205.601562 MB of memory in use. ENERGY: 3285000 639.1262 1843.8754 1836.4733 104.4269 -212897.6691 18305.7893 0.0000 0.0000 35027.4442 -155140.5339 303.2353 -190167.9781 -155032.8729 300.3707 39.3658 67.6998 563334.2294 -1.4108 -1.3863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3285000 WRITING COORDINATES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3286000 -130.057 -87.3677 -93.5834 -87.3689 231.423 6.34377 -93.5835 6.34234 -127.002 GPRESSURE: 3286000 -76.5047 -27.5335 -77.6129 -164.082 240.329 109.76 -167.696 -143.678 -92.5513 PRESSAVG: 3286000 -17.2711 -18.241 -1.90382 -18.241 1.82145 6.75543 -1.90379 6.75539 4.87683 GPRESSAVG: 3286000 -17.3019 -18.3529 -1.82798 -18.1494 1.69581 6.90319 -2.06275 6.70508 4.93708 TIMING: 3286000 CPU: 8594, 0.00521708/step Wall: 8594, 0.00521708/step, 9.72986 hours remaining, 206.007812 MB of memory in use. ENERGY: 3286000 616.0709 1908.0032 1852.4623 107.4115 -212323.8322 17841.3871 0.0000 0.0000 34889.8554 -155108.6418 302.0442 -189998.4972 -155013.9739 300.6513 -8.5455 23.7575 561557.4184 -3.5243 -3.5564 PRESSURE: 3287000 9.40347 21.0957 40.9199 21.0968 -97.5123 78.3677 40.9191 78.3659 100.626 GPRESSURE: 3287000 67.0011 23.1805 29.5453 -67.7195 -67.4992 59.5038 126.549 128.365 111.861 PRESSAVG: 3287000 -3.70245 -20.527 -3.9225 -20.527 -4.71249 -6.34359 -3.92254 -6.34365 10.9016 GPRESSAVG: 3287000 -3.84697 -20.6412 -3.86937 -20.3242 -4.52106 -6.3402 -3.74745 -6.21068 10.7955 TIMING: 3287000 CPU: 8596.57, 0.00256659/step Wall: 8596.57, 0.00256659/step, 4.78597 hours remaining, 206.007812 MB of memory in use. ENERGY: 3287000 629.3586 1889.5540 1850.5392 113.7390 -212328.7488 17952.3530 0.0000 0.0000 34622.8081 -155270.3969 299.7323 -189893.2051 -155180.7585 300.6438 4.1722 37.1210 562153.4703 0.8289 0.8091 PRESSURE: 3288000 -208.366 -28.177 -7.15008 -28.1789 -285.379 65.3724 -7.15113 65.3717 110.681 GPRESSURE: 3288000 -137.499 -42.045 -78.5305 9.45709 -254.831 -5.46325 110.668 116.838 116.89 PRESSAVG: 3288000 -7.53174 6.46542 19.6211 6.4654 2.31609 -11.3829 19.6211 -11.3829 1.5432 GPRESSAVG: 3288000 -7.7718 6.73683 19.7435 6.07579 2.6835 -11.6569 19.5577 -11.3302 1.46192 TIMING: 3288000 CPU: 8599.13, 0.00256643/step Wall: 8599.13, 0.00256643/step, 4.78497 hours remaining, 206.007812 MB of memory in use. ENERGY: 3288000 669.0402 1889.9867 1837.0126 93.5359 -212540.8841 17935.2564 0.0000 0.0000 34765.6589 -155350.3932 300.9690 -190116.0522 -155255.4668 300.8111 -127.6880 -91.8132 563168.1388 -1.2241 -1.2088 LDB: ============= START OF LOAD BALANCING ============== 8603.15 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8603.15 LDB: =============== DONE WITH MIGRATION ================ 8603.15 LDB: ============= START OF LOAD BALANCING ============== 8603.41 LDB: Largest compute 5786 load 0.025066 is 21.0% of average load 0.119604 LDB: Average compute 0.001369 is 1.1% of average load 0.119604 LDB: TIME 8603.41 LOAD: AVG 0.119604 MAX 0.166062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.148 MB LDB: TIME 8603.41 LOAD: AVG 0.119604 MAX 0.166062 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.352 MB LDB: TIME 8603.41 LOAD: AVG 0.119604 MAX 0.166062 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8603.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8603.42 PRESSURE: 3289000 237.112 -84.2208 13.3433 -84.2219 147.308 44.0514 13.3421 44.0517 -107.308 GPRESSURE: 3289000 279.429 -105.886 58.9246 -107.996 118.146 48.9816 -110.958 46.3417 -26.8263 PRESSAVG: 3289000 4.35221 5.21279 -17.7546 5.21276 18.2914 -15.4541 -17.7546 -15.4542 -15.5271 GPRESSAVG: 3289000 4.41518 5.67381 -17.6995 4.79339 18.2077 -15.6576 -17.3735 -15.378 -15.6529 TIMING: 3289000 CPU: 8601.7, 0.00257351/step Wall: 8601.7, 0.00257351/step, 4.79746 hours remaining, 205.351562 MB of memory in use. ENERGY: 3289000 651.4167 1933.4732 1826.8212 114.8833 -212948.5198 18311.7377 0.0000 0.0000 34776.6394 -155333.5483 301.0640 -190110.1877 -155237.1542 300.6101 92.3704 123.5828 561628.7371 2.3722 2.3233 PRESSURE: 3290000 -238.172 -176.968 97.8222 -176.967 33.4464 -94.2645 97.822 -94.2642 202.572 GPRESSURE: 3290000 -158.331 -160.721 -4.39019 -206.503 48.8536 -75.0893 186.959 -114.02 197.969 PRESSAVG: 3290000 6.68565 -26.8787 -26.1405 -26.8787 -12.1569 -12.4031 -26.1405 -12.4031 -8.11022 GPRESSAVG: 3290000 6.78536 -27.1602 -26.4943 -26.6113 -12.0946 -11.9938 -26.3287 -12.5614 -8.34727 TIMING: 3290000 CPU: 8604.27, 0.00256524/step Wall: 8604.27, 0.00256524/step, 4.78133 hours remaining, 205.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290000 667.6248 1891.6900 1822.8550 118.0780 -212997.2850 18149.9655 0.0000 0.0000 34796.0724 -155550.9992 301.2323 -190347.0717 -155460.1563 300.6495 -0.7179 29.4972 561142.2794 -4.5272 -4.5522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3290000 WRITING COORDINATES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3291000 244.647 158.022 -182.535 158.02 -86.0738 104.749 -182.535 104.747 -165.169 GPRESSURE: 3291000 220.283 95.6361 -148.051 235.28 -22.7146 112.872 -180.642 99.5613 -97.2289 PRESSAVG: 3291000 -9.22982 1.21055 1.71711 1.21055 2.19669 24.3143 1.71711 24.3143 34.9592 GPRESSAVG: 3291000 -9.01288 0.968333 1.80799 1.17943 1.88171 24.0943 1.86614 24.2461 35.0748 TIMING: 3291000 CPU: 8606.86, 0.00259385/step Wall: 8606.86, 0.00259385/step, 4.83392 hours remaining, 205.351562 MB of memory in use. ENERGY: 3291000 631.0268 1915.6148 1838.0399 107.4816 -212840.0651 18130.3189 0.0000 0.0000 34747.6822 -155469.9008 300.8134 -190217.5830 -155382.4470 299.9122 -2.1984 33.4465 562181.4458 9.3087 9.3145 PRESSURE: 3292000 -273.749 -23.5907 25.2274 -23.5905 -18.4694 -37.0794 25.227 -37.0801 115.988 GPRESSURE: 3292000 -254.048 -22.4305 -0.902859 -70.0682 -6.70002 28.1523 67.6309 -96.1519 177.466 PRESSAVG: 3292000 23.1236 26.8648 19.5327 26.8648 -18.6436 -20.9264 19.5328 -20.9264 -18.7185 GPRESSAVG: 3292000 22.926 27.0995 19.8462 27.0453 -18.6589 -20.832 19.3868 -20.6267 -18.5084 TIMING: 3292000 CPU: 8609.43, 0.00256172/step Wall: 8609.43, 0.00256172/step, 4.77335 hours remaining, 205.351562 MB of memory in use. ENERGY: 3292000 654.3287 1899.0035 1810.9921 114.3582 -212827.6773 18211.1576 0.0000 0.0000 34506.3655 -155631.4716 298.7243 -190137.8371 -155534.5409 299.6471 -58.7435 -27.7608 563342.9144 -4.7462 -4.7471 LDB: ============= START OF LOAD BALANCING ============== 8613.44 LDB: ============== END OF LOAD BALANCING =============== 8613.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8613.44 LDB: ============= START OF LOAD BALANCING ============== 8613.7 LDB: Largest compute 5786 load 0.023372 is 19.5% of average load 0.119573 LDB: Average compute 0.001364 is 1.1% of average load 0.119573 LDB: TIME 8613.71 LOAD: AVG 0.119573 MAX 0.1671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 8613.71 LOAD: AVG 0.119573 MAX 0.1671 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: TIME 8613.71 LOAD: AVG 0.119573 MAX 0.1671 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8613.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8613.71 PRESSURE: 3293000 -50.2094 24.9692 -65.305 24.9688 -102.03 -78.1468 -65.3058 -78.1458 7.91815 GPRESSURE: 3293000 40.8256 62.7242 6.51225 -46.1919 -75.64 -42.9953 -48.2724 -58.0039 -5.05883 PRESSAVG: 3293000 50.0594 16.5825 12.2425 16.5825 -54.9276 -15.4703 12.2426 -15.4703 16.2941 GPRESSAVG: 3293000 50.1073 16.6802 12.0723 16.4606 -54.9286 -16.0797 12.1681 -15.4536 16.3534 TIMING: 3293000 CPU: 8612, 0.00257589/step Wall: 8612, 0.00257589/step, 4.79903 hours remaining, 207.347656 MB of memory in use. ENERGY: 3293000 589.2114 1819.1746 1851.0818 111.2611 -212908.3792 18100.6552 0.0000 0.0000 34738.3507 -155698.6443 300.7326 -190436.9950 -155605.7522 299.4792 -48.1072 -13.2911 561271.2349 3.8086 3.8440 PRESSURE: 3294000 -13.5962 114.947 12.7369 114.947 -324.461 -40.3632 12.737 -40.3641 -77.2185 GPRESSURE: 3294000 10.2169 169.324 18.2032 71.7371 -294.704 -54.4224 24.5289 -24.0185 -19.7382 PRESSAVG: 3294000 38.7468 -7.77278 -7.53371 -7.77278 -0.388832 -23.1641 -7.53369 -23.1641 -30.038 GPRESSAVG: 3294000 38.4355 -7.91212 -7.41891 -8.10877 0.0242574 -22.9745 -7.91685 -23.4991 -30.107 TIMING: 3294000 CPU: 8614.57, 0.00256347/step Wall: 8614.57, 0.00256347/step, 4.77518 hours remaining, 207.687500 MB of memory in use. ENERGY: 3294000 606.2101 1858.3860 1821.5017 95.6512 -212313.6448 17848.8137 0.0000 0.0000 34424.0309 -155659.0514 298.0115 -190083.0823 -155557.0364 298.6017 -138.4253 -101.4083 564427.9831 2.7733 2.7843 PRESSURE: 3295000 -330.246 -115.45 27.5794 -115.451 -2.6639 86.3666 27.5792 86.3677 -125.452 GPRESSURE: 3295000 -266.084 -85.0436 53.365 -92.828 14.1331 27.3328 -10.6914 111.934 -101.057 PRESSAVG: 3295000 3.36492 -9.28984 -0.910696 -9.28985 -14.7284 8.09596 -0.910713 8.09596 35.0573 GPRESSAVG: 3295000 3.42778 -9.27483 -1.22368 -9.30877 -14.8672 8.06816 -0.652091 8.51094 34.7563 TIMING: 3295000 CPU: 8617.14, 0.00257029/step Wall: 8617.14, 0.00257029/step, 4.78717 hours remaining, 207.687500 MB of memory in use. ENERGY: 3295000 625.2996 1891.5134 1835.8037 97.8844 -212396.1565 17828.5449 0.0000 0.0000 34417.1976 -155699.9129 297.9523 -190117.1105 -155612.4041 299.2445 -152.7871 -117.6694 561632.1393 7.8979 7.7723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3295000 WRITING COORDINATES TO RESTART FILE AT STEP 3295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3296000 -65.7155 128.768 -25.0115 128.767 113.972 166.765 -25.0115 166.766 -120.111 GPRESSURE: 3296000 -21.9975 131.352 8.90055 123.927 145.897 205.568 52.4639 107.732 -105.257 PRESSAVG: 3296000 -23.6647 -4.24885 -21.9393 -4.24881 0.0341538 -8.38289 -21.9393 -8.38288 27.4481 GPRESSAVG: 3296000 -23.3879 -4.45078 -21.7041 -4.09838 -0.262581 -8.00592 -22.3561 -9.0964 27.4622 TIMING: 3296000 CPU: 8619.8, 0.00266834/step Wall: 8619.8, 0.00266834/step, 4.96904 hours remaining, 207.687500 MB of memory in use. ENERGY: 3296000 660.0222 1894.9150 1833.8570 94.6618 -213275.1405 18293.0783 0.0000 0.0000 34397.2645 -156101.3417 297.7798 -190498.6062 -156005.2456 299.1092 -23.9516 6.2142 561863.9175 1.2725 1.2706 LDB: ============= START OF LOAD BALANCING ============== 8623.82 LDB: ============== END OF LOAD BALANCING =============== 8623.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8623.82 LDB: ============= START OF LOAD BALANCING ============== 8624.08 LDB: Largest compute 5786 load 0.023776 is 19.9% of average load 0.119601 LDB: Average compute 0.001363 is 1.1% of average load 0.119601 LDB: TIME 8624.08 LOAD: AVG 0.119601 MAX 0.16519 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 8624.08 LOAD: AVG 0.119601 MAX 0.16519 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.668 MB LDB: TIME 8624.08 LOAD: AVG 0.119601 MAX 0.16519 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.668 MB LDB: ============== END OF LOAD BALANCING =============== 8624.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8624.09 PRESSURE: 3297000 35.1404 82.2876 29.1481 82.2876 -27.3935 -8.86769 29.1475 -8.86777 -150.844 GPRESSURE: 3297000 41.5693 165.28 1.04577 -5.83087 8.07744 60.0522 -6.95407 -44.0192 -93.6988 PRESSAVG: 3297000 15.2582 7.08098 -4.90662 7.08098 -20.7361 -31.7778 -4.90662 -31.7779 11.0523 GPRESSAVG: 3297000 15.2976 7.31252 -5.05008 7.24667 -20.788 -32.3068 -4.94401 -31.5983 11.2083 TIMING: 3297000 CPU: 8622.38, 0.00257253/step Wall: 8622.38, 0.00257253/step, 4.78991 hours remaining, 206.199219 MB of memory in use. ENERGY: 3297000 655.3011 1832.2039 1854.1989 97.8158 -213525.8423 18353.1849 0.0000 0.0000 34559.6496 -156173.4881 299.1855 -190733.1377 -156075.1949 297.8240 -47.6991 -14.6840 561580.7706 1.8582 1.9060 PRESSURE: 3298000 66.3051 34.7575 174.23 34.7567 -189.842 17.5737 174.23 17.5745 92.2656 GPRESSURE: 3298000 164.233 81.1019 174.272 -12.7196 -214.207 -25.3575 97.5844 7.73893 126.152 PRESSAVG: 3298000 8.18604 13.7949 22.3989 13.7949 -17.7298 11.4393 22.399 11.4393 15.1347 GPRESSAVG: 3298000 8.14575 13.6039 22.6433 13.6738 -17.866 11.2465 22.5559 11.6797 15.3526 TIMING: 3298000 CPU: 8624.94, 0.00255904/step Wall: 8624.94, 0.00255904/step, 4.76409 hours remaining, 206.402344 MB of memory in use. ENERGY: 3298000 635.7639 1909.6152 1844.8622 117.4146 -213472.3651 18220.2314 0.0000 0.0000 34328.9437 -156415.5340 297.1883 -190744.4777 -156328.3589 297.5601 -10.4237 25.3925 561286.2927 1.8636 1.8774 PRESSURE: 3299000 -11.2624 65.2035 137.349 65.202 -122.282 89.931 137.348 89.9288 52.9992 GPRESSURE: 3299000 5.73512 28.1116 120.659 116.665 -63.7495 14.8033 53.5265 41.5229 80.3475 PRESSAVG: 3299000 -0.188736 -1.12868 3.15859 -1.12865 11.2891 6.03629 3.15859 6.03629 -3.83195 GPRESSAVG: 3299000 -0.22067 -1.32502 3.36716 -1.02768 11.4392 5.73436 2.98482 6.07894 -4.1819 TIMING: 3299000 CPU: 8627.49, 0.00255761/step Wall: 8627.49, 0.00255761/step, 4.76071 hours remaining, 206.402344 MB of memory in use. ENERGY: 3299000 639.7716 1843.4758 1837.1978 106.6832 -213186.1767 18133.8944 0.0000 0.0000 34600.1957 -156024.9583 299.5366 -190625.1540 -155924.8779 298.0966 -26.8484 7.4444 560187.2595 2.4228 2.3456 PRESSURE: 3300000 -15.2362 22.0144 -20.5875 22.0155 -8.49003 71.2472 -20.5872 71.2465 -56.3205 GPRESSURE: 3300000 -0.661645 47.1252 56.4247 -15.3852 15.0531 61.3789 -31.0498 97.4773 -3.97813 PRESSAVG: 3300000 30.0515 5.36885 -2.0218 5.36886 -30.9908 -9.45643 -2.02179 -9.45644 11.8439 GPRESSAVG: 3300000 30.2056 5.19698 -2.13225 5.1468 -31.0458 -8.97106 -1.9566 -9.29165 12.0072 TIMING: 3300000 CPU: 8630.06, 0.0025622/step Wall: 8630.06, 0.0025622/step, 4.76854 hours remaining, 206.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300000 637.7152 1901.6775 1793.5893 109.6865 -212890.6904 18217.2206 0.0000 0.0000 34520.9117 -155709.8896 298.8502 -190230.8012 -155608.9223 298.8077 -26.6823 3.4711 562627.0426 3.6349 3.7223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3300000 WRITING COORDINATES TO RESTART FILE AT STEP 3300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8634.12 LDB: ============== END OF LOAD BALANCING =============== 8634.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8634.12 LDB: ============= START OF LOAD BALANCING ============== 8634.37 LDB: Largest compute 5785 load 0.024137 is 20.2% of average load 0.119719 LDB: Average compute 0.001368 is 1.1% of average load 0.119719 LDB: TIME 8634.38 LOAD: AVG 0.119719 MAX 0.164262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 8634.38 LOAD: AVG 0.119719 MAX 0.164262 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.594 MB LDB: TIME 8634.38 LOAD: AVG 0.119719 MAX 0.164262 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.594 MB LDB: ============== END OF LOAD BALANCING =============== 8634.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8634.38 PRESSURE: 3301000 -76.2959 100.34 -13.1328 100.34 134.613 -27.1974 -13.1325 -27.1976 -285.805 GPRESSURE: 3301000 -15.8731 97.6301 -34.0466 72.8218 105.703 -41.6022 113.237 45.6856 -209.902 PRESSAVG: 3301000 -4.1033 13.0808 -18.7123 13.0808 9.55323 31.9251 -18.7123 31.925 -4.7563 GPRESSAVG: 3301000 -4.10641 12.9906 -18.4362 13.5439 9.66133 31.9214 -18.8337 31.7384 -4.97746 TIMING: 3301000 CPU: 8632.67, 0.00261904/step Wall: 8632.67, 0.00261904/step, 4.87359 hours remaining, 206.710938 MB of memory in use. ENERGY: 3301000 664.3717 1895.0963 1832.5511 119.1580 -212333.5563 17785.9120 0.0000 0.0000 34622.2395 -155414.2278 299.7274 -190036.4673 -155314.2901 299.6387 -75.8292 -40.0243 562364.9413 0.2312 0.1925 PRESSURE: 3302000 -120.939 -83.7409 56.0079 -83.7405 21.1028 -166.889 56.0094 -166.89 -87.091 GPRESSURE: 3302000 -57.3735 0.182903 81.9073 -133.364 93.7285 -146.065 36.6853 -108.858 -115.757 PRESSAVG: 3302000 -25.9596 0.851119 -18.7284 0.851136 13.3551 -0.385164 -18.7283 -0.385117 9.72553 GPRESSAVG: 3302000 -26.301 1.58674 -19.0656 0.391377 13.4706 -0.351711 -18.8114 -0.286077 10.1255 TIMING: 3302000 CPU: 8635.23, 0.0025569/step Wall: 8635.23, 0.0025569/step, 4.75726 hours remaining, 206.710938 MB of memory in use. ENERGY: 3302000 679.8676 1907.1835 1820.5991 105.2876 -213018.7718 18347.1727 0.0000 0.0000 34499.0737 -155659.5875 298.6611 -190158.6613 -155564.3922 299.3110 -62.3092 -26.4673 561887.6123 -0.9596 -0.9016 PRESSURE: 3303000 124.338 -31.3401 -152.661 -31.339 -81.0646 -118.017 -152.662 -118.017 -172.377 GPRESSURE: 3303000 188.215 1.11749 -121.595 -53.1844 -49.7976 -169.406 -209.722 -97.6498 -179.018 PRESSAVG: 3303000 -15.9377 18.6036 0.885115 18.6036 24.7215 23.0145 0.885134 23.0145 -24.2452 GPRESSAVG: 3303000 -15.8605 18.1915 1.04062 18.6795 24.8116 23.4033 1.08036 22.8872 -24.4458 TIMING: 3303000 CPU: 8637.79, 0.0025552/step Wall: 8637.79, 0.0025552/step, 4.75338 hours remaining, 206.710938 MB of memory in use. ENERGY: 3303000 637.7783 1861.7519 1848.1459 93.4601 -212898.6268 18169.6565 0.0000 0.0000 34429.1067 -155858.7273 298.0554 -190287.8340 -155767.3115 299.1566 -43.0346 -13.5337 561160.2993 -5.1538 -5.1649 PRESSURE: 3304000 37.5473 96.9067 -22.2366 96.9063 113.303 -2.13198 -22.2364 -2.13234 169.884 GPRESSURE: 3304000 72.0428 102.376 -56.7968 49.3947 182.434 -3.28183 -44.4336 5.51978 156.679 PRESSAVG: 3304000 -0.145914 4.17559 8.98921 4.17555 0.276071 11.5087 8.98919 11.5086 17.3723 GPRESSAVG: 3304000 -0.287011 4.12987 8.74972 4.11133 0.403419 11.7283 9.25864 11.2115 17.4593 TIMING: 3304000 CPU: 8640.35, 0.00255881/step Wall: 8640.35, 0.00255881/step, 4.75939 hours remaining, 206.710938 MB of memory in use. ENERGY: 3304000 638.6341 1885.4029 1839.2796 108.8421 -212680.3357 18262.5708 0.0000 0.0000 34456.7651 -155488.8411 298.2949 -189945.6062 -155400.3413 298.9541 106.9114 137.0520 563263.7785 5.8342 5.8586 LDB: ============= START OF LOAD BALANCING ============== 8644.36 LDB: ============== END OF LOAD BALANCING =============== 8644.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8644.37 LDB: ============= START OF LOAD BALANCING ============== 8644.62 LDB: Largest compute 5786 load 0.024910 is 20.8% of average load 0.119628 LDB: Average compute 0.001362 is 1.1% of average load 0.119628 LDB: TIME 8644.63 LOAD: AVG 0.119628 MAX 0.17124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 8644.63 LOAD: AVG 0.119628 MAX 0.17124 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: TIME 8644.63 LOAD: AVG 0.119628 MAX 0.17124 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: ============== END OF LOAD BALANCING =============== 8644.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8644.63 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3305000 WRITING COORDINATES TO RESTART FILE AT STEP 3305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3305000 -271.997 -41.0053 -15.3711 -41.0051 -126.933 -84.9498 -15.3718 -84.9494 -28.5198 GPRESSURE: 3305000 -261.576 -78.7856 -42.36 -51.2831 -128.733 -62.7478 4.72729 -174.663 61.525 PRESSAVG: 3305000 20.4709 -1.87047 -7.86288 -1.87048 -16.9516 26.7046 -7.86285 26.7046 -9.31507 GPRESSAVG: 3305000 20.669 -1.50381 -7.95091 -1.77561 -17.0899 26.016 -7.68672 26.9971 -9.43211 TIMING: 3305000 CPU: 8642.94, 0.00259379/step Wall: 8642.94, 0.00259379/step, 4.82372 hours remaining, 206.652344 MB of memory in use. ENERGY: 3305000 667.8071 1918.3109 1815.8674 109.6598 -212848.7162 18025.8919 0.0000 0.0000 34440.5230 -155870.6562 298.1543 -190311.1792 -155784.3567 299.1919 -142.4834 -109.5948 562248.9442 -1.9319 -1.9510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3305000 PRESSURE: 3306000 146.61 59.2981 -94.2503 59.2972 -80.4553 178.046 -94.2515 178.046 -124.486 GPRESSURE: 3306000 184.35 52.4638 -27.9213 122.633 -73.7995 176.921 -95.4823 129.206 -58.8002 PRESSAVG: 3306000 7.54972 -40.8425 -12.7853 -40.8425 -4.8258 2.58225 -12.7854 2.58223 -0.461552 GPRESSAVG: 3306000 7.64182 -41.0545 -12.3536 -40.5626 -4.86063 3.01603 -12.6971 2.36646 -0.747448 TIMING: 3306000 CPU: 8645.5, 0.00256377/step Wall: 8645.5, 0.00256377/step, 4.76718 hours remaining, 206.789062 MB of memory in use. ENERGY: 3306000 632.4215 1863.2079 1840.8209 106.6168 -213247.4596 18209.9310 0.0000 0.0000 34447.4977 -156146.9639 298.2146 -190594.4616 -156049.7958 298.5075 -19.4437 17.2501 562062.9411 0.7541 0.6779 PRESSURE: 3307000 72.7967 -72.1168 3.41281 -72.1167 -128.92 16.9834 3.41421 16.9825 -187.299 GPRESSURE: 3307000 63.7814 12.9708 35.7757 -73.0657 -91.8853 41.6329 1.59376 0.580666 -93.4229 PRESSAVG: 3307000 30.1263 -5.18257 -10.1035 -5.18258 -7.08823 7.73674 -10.1035 7.7367 -20.5074 GPRESSAVG: 3307000 29.9987 -4.85278 -9.628 -5.5485 -7.24876 7.73533 -10.9311 7.97964 -20.3942 TIMING: 3307000 CPU: 8648.07, 0.00256431/step Wall: 8648.07, 0.00256431/step, 4.76747 hours remaining, 206.789062 MB of memory in use. ENERGY: 3307000 680.0473 1880.9617 1815.2314 99.7415 -213262.5776 18144.5512 0.0000 0.0000 34440.6284 -156201.4161 298.1552 -190642.0445 -156110.0485 297.9646 -81.1407 -40.5090 561387.4638 0.8435 0.7852 PRESSURE: 3308000 102.797 179.735 42.3648 179.734 -2.39072 24.6726 42.3655 24.6732 -48.8593 GPRESSURE: 3308000 122.19 207.968 36.2464 132.007 44.8239 45.5196 8.97008 -4.26518 -12.3678 PRESSAVG: 3308000 -1.19492 -4.21087 8.39142 -4.21087 15.1184 2.58529 8.39145 2.58531 -4.69476 GPRESSAVG: 3308000 -1.33949 -4.17294 7.87465 -4.23323 15.0737 2.42162 8.63314 2.53888 -4.51619 TIMING: 3308000 CPU: 8650.63, 0.0025587/step Wall: 8650.63, 0.0025587/step, 4.75633 hours remaining, 206.789062 MB of memory in use. ENERGY: 3308000 629.6435 1871.3094 1832.6950 114.3964 -213223.9409 18281.9152 0.0000 0.0000 34643.3201 -155850.6613 299.9099 -190493.9814 -155751.6171 298.9615 17.1822 51.5488 561942.0594 3.0762 3.0727 LDB: ============= START OF LOAD BALANCING ============== 8654.64 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8654.64 LDB: =============== DONE WITH MIGRATION ================ 8654.65 LDB: ============= START OF LOAD BALANCING ============== 8654.9 LDB: Largest compute 5786 load 0.023501 is 19.6% of average load 0.119612 LDB: Average compute 0.001369 is 1.1% of average load 0.119612 LDB: TIME 8654.91 LOAD: AVG 0.119612 MAX 0.165469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 8654.91 LOAD: AVG 0.119612 MAX 0.165469 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: TIME 8654.91 LOAD: AVG 0.119612 MAX 0.165469 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: ============== END OF LOAD BALANCING =============== 8654.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8654.91 PRESSURE: 3309000 -169.653 23.0147 60.8051 23.0146 76.0595 -65.8943 60.8053 -65.8953 -147.921 GPRESSURE: 3309000 -141.776 8.1283 53.2443 78.9477 72.1074 -23.9403 113.443 -79.9475 -86.9603 PRESSAVG: 3309000 34.5219 4.70164 4.98259 4.70161 -34.0911 -0.785874 4.98266 -0.785858 14.8216 GPRESSAVG: 3309000 34.7327 4.35892 5.0465 4.91531 -33.9334 -1.10182 5.30309 -1.00124 14.4236 TIMING: 3309000 CPU: 8653.2, 0.0025713/step Wall: 8653.2, 0.0025713/step, 4.77906 hours remaining, 205.304688 MB of memory in use. ENERGY: 3309000 637.2168 1896.1744 1832.2074 113.0844 -212705.4518 17950.5122 0.0000 0.0000 34449.6485 -155826.6081 298.2333 -190276.2566 -155734.2468 298.8977 -80.5047 -52.2096 563515.2966 5.0841 5.0743 PRESSURE: 3310000 66.5219 52.7608 -162.936 52.7616 63.6982 115.157 -162.936 115.157 132.081 GPRESSURE: 3310000 124.232 -0.813582 -201.025 161.193 120.603 102.064 -67.3917 51.2717 93.6643 PRESSAVG: 3310000 14.0322 -15.1988 -2.93131 -15.1988 -6.67884 -7.20145 -2.93136 -7.20144 -2.62001 GPRESSAVG: 3310000 13.9862 -15.409 -3.0431 -15.1677 -6.82744 -6.61244 -2.99122 -7.32745 -2.30992 TIMING: 3310000 CPU: 8655.76, 0.00256019/step Wall: 8655.76, 0.00256019/step, 4.75768 hours remaining, 205.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310000 597.7410 1914.3605 1854.7224 109.4080 -212987.3206 18304.0567 0.0000 0.0000 34608.2316 -155598.8003 299.6061 -190207.0319 -155504.7050 298.7907 87.4335 112.8332 562821.9254 1.5778 1.6163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3310000 WRITING COORDINATES TO RESTART FILE AT STEP 3310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3311000 -121.837 -45.4215 91.5007 -45.4209 -99.9965 -41.1465 91.4998 -41.1464 -87.1656 GPRESSURE: 3311000 -24.0309 -69.3177 -9.99949 -79.1323 -111.491 -121.335 146.226 18.3379 -73.785 PRESSAVG: 3311000 -28.3141 -3.41055 -21.4656 -3.41054 -0.173746 -7.79563 -21.4656 -7.79564 23.0874 GPRESSAVG: 3311000 -28.3992 -3.86682 -21.3206 -3.4431 -0.0847765 -8.18504 -21.3543 -8.05956 22.9734 TIMING: 3311000 CPU: 8658.42, 0.00266156/step Wall: 8658.42, 0.00266156/step, 4.94532 hours remaining, 205.507812 MB of memory in use. ENERGY: 3311000 637.1393 1941.6413 1834.2492 112.2991 -212871.9364 17997.1738 0.0000 0.0000 34241.1293 -156108.3044 296.4281 -190349.4337 -156019.2588 298.9077 -102.9997 -69.7691 563029.6078 -1.8002 -1.8368 PRESSURE: 3312000 -158.924 92.8018 -158.862 92.8008 -264.73 83.9979 -158.862 83.9979 -168.681 GPRESSURE: 3312000 -187.855 137.719 -97.8897 92.4309 -195.469 98.1529 -204.156 187.345 -120.341 PRESSAVG: 3312000 -8.52258 1.66772 -18.6217 1.66776 -7.46169 -8.63511 -18.6217 -8.63512 29.9162 GPRESSAVG: 3312000 -8.64231 1.88771 -18.5705 1.84939 -7.63075 -8.16597 -18.9937 -8.65848 29.961 TIMING: 3312000 CPU: 8660.98, 0.00255844/step Wall: 8660.98, 0.00255844/step, 4.75301 hours remaining, 205.507812 MB of memory in use. ENERGY: 3312000 649.6276 1894.6125 1829.3048 111.2224 -212848.6158 18128.9519 0.0000 0.0000 34296.2306 -155938.6660 296.9051 -190234.8966 -155845.1527 298.4334 -197.4448 -167.8882 564849.3129 4.6440 4.5627 LDB: ============= START OF LOAD BALANCING ============== 8665 LDB: ============== END OF LOAD BALANCING =============== 8665 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8665 LDB: ============= START OF LOAD BALANCING ============== 8665.26 LDB: Largest compute 5786 load 0.022405 is 18.7% of average load 0.119599 LDB: Average compute 0.001354 is 1.1% of average load 0.119599 LDB: TIME 8665.26 LOAD: AVG 0.119599 MAX 0.170356 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 8665.26 LOAD: AVG 0.119599 MAX 0.170356 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.148 MB LDB: TIME 8665.26 LOAD: AVG 0.119599 MAX 0.170356 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8665.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8665.27 PRESSURE: 3313000 342.823 72.3006 -38.252 72.3007 220.937 183.538 -38.2527 183.538 131.302 GPRESSURE: 3313000 312.53 89.36 22.591 116.981 223.066 166.48 -59.5085 184.197 230.112 PRESSAVG: 3313000 7.72222 -9.42311 -0.384983 -9.42308 -2.27 -15.3591 -0.384969 -15.3591 -5.2865 GPRESSAVG: 3313000 8.00392 -8.85788 -0.176891 -9.5802 -2.37797 -15.6818 -0.226846 -15.3694 -5.47137 TIMING: 3313000 CPU: 8663.55, 0.00257761/step Wall: 8663.55, 0.00257761/step, 4.78791 hours remaining, 205.871094 MB of memory in use. ENERGY: 3313000 617.3787 1907.7863 1826.2875 115.1954 -213236.7112 18342.0358 0.0000 0.0000 34507.0217 -155921.0057 298.7299 -190428.0274 -155825.5978 298.9317 231.6875 255.2361 560698.7548 0.0552 0.0515 PRESSURE: 3314000 -82.6046 -111.263 205.096 -111.262 88.3061 127.497 205.096 127.497 -207.925 GPRESSURE: 3314000 -45.2401 -133.631 184.622 -125.976 104.719 179.963 277.206 138.285 -157.922 PRESSAVG: 3314000 -1.78559 -8.72265 14.7072 -8.72268 -4.63287 44.88 14.7072 44.88 26.0394 GPRESSAVG: 3314000 -1.90513 -9.2658 14.2409 -8.47967 -4.55211 44.8637 14.7543 45.3962 26.0589 TIMING: 3314000 CPU: 8666.11, 0.00255417/step Wall: 8666.11, 0.00255417/step, 4.74367 hours remaining, 205.941406 MB of memory in use. ENERGY: 3314000 652.2621 1927.8233 1821.6529 101.0634 -212897.5385 18063.2963 0.0000 0.0000 34409.6013 -155921.8392 297.8866 -190331.4405 -155828.5149 298.9279 -67.4079 -32.8145 562088.4319 6.5403 6.5339 PRESSURE: 3315000 -112.328 -73.2778 -94.9258 -73.277 -37.7349 -82.6215 -94.9248 -82.6228 -43.9254 GPRESSURE: 3315000 -86.1164 -34.8023 -74.1554 -111.824 23.6895 -150.229 -169.694 -34.071 -26.1906 PRESSAVG: 3315000 -4.78701 -2.93666 37.0126 -2.93668 -3.74773 -4.42408 37.0126 -4.4241 16.8629 GPRESSAVG: 3315000 -4.72741 -2.79797 36.9783 -3.12463 -3.9805 -4.52658 36.7875 -4.41197 16.8375 TIMING: 3315000 CPU: 8668.66, 0.00255286/step Wall: 8668.66, 0.00255286/step, 4.74052 hours remaining, 205.941406 MB of memory in use. ENERGY: 3315000 638.6687 1920.8312 1817.7010 108.5538 -212632.4639 17982.2856 0.0000 0.0000 34504.6546 -155659.7688 298.7094 -190164.4235 -155559.7284 299.0884 -64.6629 -29.5392 562774.4525 2.7760 2.7099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3315000 WRITING COORDINATES TO RESTART FILE AT STEP 3315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3316000 -131.68 67.0378 95.3875 67.0391 62.2774 72.6915 95.3872 72.6917 121.68 GPRESSURE: 3316000 -101.406 11.1639 54.8959 94.7466 148.389 129.718 142.684 35.452 110.568 PRESSAVG: 3316000 -4.63942 -3.81945 7.70673 -3.81948 -10.0729 0.6023 7.70671 0.602264 34.4341 GPRESSAVG: 3316000 -4.61914 -3.67876 7.86452 -4.36381 -10.0902 1.19829 7.62646 0.15091 34.3798 TIMING: 3316000 CPU: 8671.26, 0.0026007/step Wall: 8671.26, 0.0026007/step, 4.82863 hours remaining, 205.941406 MB of memory in use. ENERGY: 3316000 623.0445 1876.0734 1845.8858 111.7351 -213023.8221 18386.2872 0.0000 0.0000 34407.1718 -155773.6243 297.8655 -190180.7961 -155679.8289 298.8661 17.4258 52.5170 561805.6581 6.5739 6.5568 LDB: ============= START OF LOAD BALANCING ============== 8675.28 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8675.28 LDB: =============== DONE WITH MIGRATION ================ 8675.28 LDB: ============= START OF LOAD BALANCING ============== 8675.54 LDB: Largest compute 5786 load 0.023148 is 19.3% of average load 0.119653 LDB: Average compute 0.001360 is 1.1% of average load 0.119653 LDB: TIME 8675.54 LOAD: AVG 0.119653 MAX 0.163595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.359 MB LDB: TIME 8675.54 LOAD: AVG 0.119653 MAX 0.163595 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.562 MB LDB: TIME 8675.54 LOAD: AVG 0.119653 MAX 0.163595 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.562 MB LDB: ============== END OF LOAD BALANCING =============== 8675.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8675.55 PRESSURE: 3317000 252.822 -118.949 115.211 -118.948 144.021 74.1332 115.212 74.1318 201.746 GPRESSURE: 3317000 291.639 -178.431 123.967 -22.3217 225.177 134.879 78.1672 -60.2267 169.491 PRESSAVG: 3317000 15.8722 -9.11622 17.2704 -9.11622 -14.8016 -34.2392 17.2704 -34.2391 4.10135 GPRESSAVG: 3317000 16.0234 -9.32572 17.3959 -8.89159 -14.9192 -34.7869 16.9934 -33.3747 4.06554 TIMING: 3317000 CPU: 8673.83, 0.00256677/step Wall: 8673.83, 0.00256677/step, 4.76492 hours remaining, 205.101562 MB of memory in use. ENERGY: 3317000 617.4088 1866.8084 1849.5055 103.0832 -213049.8681 18464.0341 0.0000 0.0000 34689.6456 -155459.3825 300.3109 -190149.0281 -155366.2676 299.6552 199.5294 228.7690 561588.5355 1.7240 1.7232 PRESSURE: 3318000 -390.903 44.3435 6.69935 44.3425 -85.9198 -42.6709 6.69999 -42.6713 -218.226 GPRESSURE: 3318000 -298.029 98.612 0.143597 19.4995 -128.054 -43.3464 32.0063 -1.10967 -148.84 PRESSAVG: 3318000 3.04427 0.229195 17.6397 0.229186 -4.20278 -10.0628 17.6397 -10.0628 19.2754 GPRESSAVG: 3318000 3.01835 0.392929 17.3929 0.508367 -4.04001 -10.0336 17.7831 -10.3515 19.2407 TIMING: 3318000 CPU: 8676.38, 0.00255249/step Wall: 8676.38, 0.00255249/step, 4.73771 hours remaining, 205.101562 MB of memory in use. ENERGY: 3318000 624.4427 1810.5811 1855.0511 104.1664 -212347.8949 17755.0951 0.0000 0.0000 34705.5698 -155492.9887 300.4488 -190198.5584 -155399.5465 299.8640 -231.6829 -191.6408 562885.9484 6.0390 6.0730 PRESSURE: 3319000 82.2414 16.2066 70.7162 16.2063 5.89442 -5.61662 70.7157 -5.61721 -143.198 GPRESSURE: 3319000 124.679 -58.643 102.082 63.4194 29.3969 147.181 43.2486 -37.9608 -119.174 PRESSAVG: 3319000 18.7329 22.4715 4.39088 22.4715 10.4558 14.3296 4.39086 14.3296 -17.8041 GPRESSAVG: 3319000 18.815 22.603 4.28049 22.4392 10.206 14.5547 4.60471 13.9393 -17.4702 TIMING: 3319000 CPU: 8678.94, 0.00255774/step Wall: 8678.94, 0.00255774/step, 4.74674 hours remaining, 205.101562 MB of memory in use. ENERGY: 3319000 644.2903 1838.6142 1853.3995 111.7866 -212895.5821 18179.2611 0.0000 0.0000 34884.4689 -155383.7615 301.9975 -190268.2304 -155291.9998 299.6407 -18.3542 11.6340 561530.8620 3.7948 3.8503 PRESSURE: 3320000 116.52 -116.095 -36.1898 -116.095 152.749 -116.784 -36.1902 -116.782 -234.699 GPRESSURE: 3320000 71.7325 -111.357 -57.4781 -23.5161 215.046 -97.6387 -155.636 -139.994 -155.632 PRESSAVG: 3320000 -18.4107 -29.1338 6.46325 -29.1338 57.8172 -21.2895 6.46325 -21.2895 -23.356 GPRESSAVG: 3320000 -18.3686 -29.1601 6.60352 -29.1808 58.0226 -21.6346 6.22143 -20.684 -23.5863 TIMING: 3320000 CPU: 8681.5, 0.00255578/step Wall: 8681.5, 0.00255578/step, 4.7424 hours remaining, 205.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320000 667.5034 1899.4903 1827.3931 89.1842 -213252.3961 18276.4026 0.0000 0.0000 34658.4474 -155833.9750 300.0408 -190492.4225 -155738.0759 299.9723 11.5232 43.7157 562482.0808 5.3502 5.3559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3320000 WRITING COORDINATES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8685.53 LDB: ============== END OF LOAD BALANCING =============== 8685.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8685.53 LDB: ============= START OF LOAD BALANCING ============== 8685.79 LDB: Largest compute 5786 load 0.023710 is 19.8% of average load 0.119646 LDB: Average compute 0.001361 is 1.1% of average load 0.119646 LDB: TIME 8685.8 LOAD: AVG 0.119646 MAX 0.169229 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.156 MB LDB: TIME 8685.8 LOAD: AVG 0.119646 MAX 0.169229 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.359 MB LDB: TIME 8685.8 LOAD: AVG 0.119646 MAX 0.169229 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.359 MB LDB: ============== END OF LOAD BALANCING =============== 8685.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8685.8 PRESSURE: 3321000 -390.858 -73.7052 45.7542 -73.7049 -243.211 126.528 45.7558 126.527 -193.365 GPRESSURE: 3321000 -324.344 -127.277 -20.8462 -106.848 -243.105 162.031 75.8451 134.801 -160.54 PRESSAVG: 3321000 41.5398 -9.89866 -10.0269 -9.89867 -30.0721 -6.2665 -10.0269 -6.2665 -10.8145 GPRESSAVG: 3321000 41.568 -10.0469 -10.3784 -10.0462 -30.3688 -5.69087 -9.83456 -6.52266 -10.7071 TIMING: 3321000 CPU: 8684.09, 0.00259456/step Wall: 8684.09, 0.00259456/step, 4.81363 hours remaining, 205.871094 MB of memory in use. ENERGY: 3321000 665.1812 1850.8591 1816.2117 101.2410 -212593.5767 17751.6757 0.0000 0.0000 34490.7669 -155917.6412 298.5892 -190408.4080 -155825.8783 298.8726 -275.8116 -242.6633 562852.0526 0.2177 0.1640 PRESSURE: 3322000 -15.3523 162.022 -134.118 162.021 125.155 6.54074 -134.117 6.54148 71.3411 GPRESSURE: 3322000 16.8372 132.406 -135.492 190.516 150.593 38.4351 -76.2664 -64.8916 116.871 PRESSAVG: 3322000 -6.93367 14.7895 13.7992 14.7895 -18.3626 16.2985 13.7992 16.2986 35.8097 GPRESSAVG: 3322000 -7.3687 14.8839 13.8787 14.6993 -17.9328 16.2101 13.7385 16.2443 35.7237 TIMING: 3322000 CPU: 8686.65, 0.00255795/step Wall: 8686.65, 0.00255795/step, 4.745 hours remaining, 206.070312 MB of memory in use. ENERGY: 3322000 639.5091 1890.2161 1848.8201 100.1358 -212976.3802 18177.7482 0.0000 0.0000 34653.9359 -155666.0151 300.0018 -190319.9510 -155571.1824 298.7109 60.3812 94.7670 560848.6170 3.5045 3.4741 PRESSURE: 3323000 304.331 -46.483 34.9461 -46.4819 22.1029 -120.026 34.9449 -120.028 -149.11 GPRESSURE: 3323000 295.298 -56.6545 33.432 20.6989 38.5962 -133.39 18.559 -133.157 -64.7016 PRESSAVG: 3323000 11.5893 -1.37412 19.0058 -1.3741 -7.40053 18.0059 19.0058 18.0059 -12.8496 GPRESSAVG: 3323000 11.5106 -1.60799 19.1732 -1.25007 -7.54657 17.7878 19.1782 17.9569 -12.6024 TIMING: 3323000 CPU: 8689.21, 0.00256401/step Wall: 8689.21, 0.00256401/step, 4.75553 hours remaining, 206.070312 MB of memory in use. ENERGY: 3323000 644.2072 1912.5719 1838.1197 103.4171 -213182.7089 18259.2127 0.0000 0.0000 34509.1664 -155916.0139 298.7485 -190425.1803 -155828.8833 299.3885 59.1080 89.7309 562218.1680 -2.8869 -2.8795 PRESSURE: 3324000 -54.4894 -37.3813 88.7175 -37.3816 -65.5965 -18.9774 88.7185 -18.9804 101.644 GPRESSURE: 3324000 -46.4681 -23.8813 95.3142 20.9558 -23.4342 -22.3108 129.122 -26.6368 160.345 PRESSAVG: 3324000 -17.6417 -0.0549741 20.8222 -0.0549315 23.6577 -19.2261 20.8222 -19.2261 10.5425 GPRESSAVG: 3324000 -17.3866 -0.00647645 20.9452 0.0295472 23.859 -19.6065 20.7486 -19.2103 10.1481 TIMING: 3324000 CPU: 8691.77, 0.00255523/step Wall: 8691.77, 0.00255523/step, 4.73853 hours remaining, 206.070312 MB of memory in use. ENERGY: 3324000 639.8356 1950.0673 1820.4911 111.7281 -213029.3530 18208.5621 0.0000 0.0000 34362.1090 -155936.5598 297.4754 -190298.6688 -155843.4860 298.3748 -6.1472 30.1475 562775.9434 5.5195 5.5402 LDB: ============= START OF LOAD BALANCING ============== 8695.78 LDB: ============== END OF LOAD BALANCING =============== 8695.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8695.79 LDB: ============= START OF LOAD BALANCING ============== 8696.04 LDB: Largest compute 5797 load 0.022828 is 19.1% of average load 0.119615 LDB: Average compute 0.001359 is 1.1% of average load 0.119615 LDB: TIME 8696.04 LOAD: AVG 0.119615 MAX 0.166008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.836 MB LDB: TIME 8696.05 LOAD: AVG 0.119615 MAX 0.166008 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.836 MB LDB: TIME 8696.05 LOAD: AVG 0.119615 MAX 0.166008 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8696.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8696.05 PRESSURE: 3325000 23.7074 75.7372 -113.354 75.7367 41.877 -130.207 -113.354 -130.208 25.5506 GPRESSURE: 3325000 86.475 50.6256 -136.986 53.5698 22.7571 -208.513 -13.5037 -148.059 74.3704 PRESSAVG: 3325000 4.95843 19.292 -1.62137 19.2919 3.55977 -1.92281 -1.62139 -1.9228 -1.05852 GPRESSAVG: 3325000 5.04196 19.492 -1.46295 18.975 3.3542 -1.82642 -1.46049 -1.9653 -0.888771 TIMING: 3325000 CPU: 8694.33, 0.00256701/step Wall: 8694.33, 0.00256701/step, 4.75966 hours remaining, 204.687500 MB of memory in use. ENERGY: 3325000 693.5790 1838.5194 1789.7263 89.5073 -213005.6608 18257.5981 0.0000 0.0000 34477.8993 -155858.8314 298.4778 -190336.7307 -155762.6521 298.5826 30.3783 61.2008 562788.3003 2.4866 2.5025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3325000 WRITING COORDINATES TO RESTART FILE AT STEP 3325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3326000 -15.2018 -150.593 -44.3719 -150.593 -150.451 -51.5752 -44.3718 -51.5755 -52.5807 GPRESSURE: 3326000 4.09337 -171.254 -33.3506 -154.835 -84.0703 -66.9508 -1.43893 -30.0424 -29.1828 PRESSAVG: 3326000 -22.2627 24.4115 -30.0996 24.4116 0.326111 -8.91284 -30.0997 -8.91282 23.2099 GPRESSAVG: 3326000 -22.3384 24.3677 -30.2148 24.5037 0.605449 -8.80423 -30.5287 -9.05377 23.2174 TIMING: 3326000 CPU: 8697.1, 0.00276534/step Wall: 8697.1, 0.00276534/step, 5.12663 hours remaining, 204.687500 MB of memory in use. ENERGY: 3326000 624.9972 1853.3894 1833.9199 108.6608 -212882.0890 18003.4947 0.0000 0.0000 34588.7614 -155868.8655 299.4376 -190457.6269 -155771.9556 298.7722 -72.7445 -36.3866 561263.1223 0.4245 0.4948 PRESSURE: 3327000 -347.654 93.873 50.9043 93.8732 251.4 -110.452 50.9038 -110.452 -85.0419 GPRESSURE: 3327000 -237.513 125.796 -18.6592 70.1134 262.059 -106.503 107.295 -97.0892 -107.689 PRESSAVG: 3327000 12.0125 -22.5906 15.4841 -22.5906 12.5999 -28.9799 15.4841 -28.9799 -20.6106 GPRESSAVG: 3327000 12.0056 -22.7152 15.8911 -22.7464 12.7011 -28.9426 15.9165 -28.9005 -20.6182 TIMING: 3327000 CPU: 8699.65, 0.00254922/step Wall: 8699.65, 0.00254922/step, 4.72527 hours remaining, 204.687500 MB of memory in use. ENERGY: 3327000 618.5708 1856.9488 1827.0169 101.4885 -212739.1515 18024.1433 0.0000 0.0000 34556.3167 -155754.6666 299.1567 -190310.9833 -155665.0604 298.5831 -60.4319 -27.7144 560966.3963 1.3339 1.3628 PRESSURE: 3328000 -5.10123 13.4434 -187.955 13.4445 -177.16 55.2167 -187.955 55.2171 -231.488 GPRESSURE: 3328000 -2.14351 3.86091 -144.666 -37.7267 -114.279 167.57 -188.458 -9.67615 -199.786 PRESSAVG: 3328000 6.00146 -5.95888 8.29147 -5.95887 -23.9843 7.19345 8.29147 7.19344 25.9258 GPRESSAVG: 3328000 6.33133 -6.03635 8.26983 -5.37387 -24.1068 7.06345 7.83493 6.88842 25.9325 TIMING: 3328000 CPU: 8702.2, 0.00255237/step Wall: 8702.2, 0.00255237/step, 4.73039 hours remaining, 204.687500 MB of memory in use. ENERGY: 3328000 618.8987 1903.3335 1831.7084 113.8138 -212580.1635 17888.2419 0.0000 0.0000 34613.5838 -155610.5833 299.6525 -190224.1671 -155519.6094 299.3879 -137.9164 -105.4029 563033.9015 2.6476 2.7190 LDB: ============= START OF LOAD BALANCING ============== 8706.22 LDB: ============== END OF LOAD BALANCING =============== 8706.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8706.22 LDB: ============= START OF LOAD BALANCING ============== 8706.48 LDB: Largest compute 5785 load 0.022654 is 18.9% of average load 0.119626 LDB: Average compute 0.001366 is 1.1% of average load 0.119626 LDB: TIME 8706.48 LOAD: AVG 0.119626 MAX 0.165885 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.223 MB LDB: TIME 8706.48 LOAD: AVG 0.119626 MAX 0.165885 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.297 MB LDB: TIME 8706.48 LOAD: AVG 0.119626 MAX 0.165885 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.297 MB LDB: ============== END OF LOAD BALANCING =============== 8706.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8706.49 PRESSURE: 3329000 58.1311 17.7124 9.37047 17.7128 -372.128 120.537 9.37005 120.537 -229.012 GPRESSURE: 3329000 83.3592 -96.6176 46.0119 30.6749 -315.941 107.298 50.7819 97.5614 -216.147 PRESSAVG: 3329000 -0.497029 10.2495 -5.31174 10.2495 -5.35058 -19.0749 -5.31174 -19.0749 25.5869 GPRESSAVG: 3329000 -0.593073 10.1636 -5.31245 10.1655 -5.3234 -18.7738 -5.43397 -19.0788 25.7224 TIMING: 3329000 CPU: 8704.78, 0.00257496/step Wall: 8704.78, 0.00257496/step, 4.77154 hours remaining, 206.414062 MB of memory in use. ENERGY: 3329000 650.0606 1880.5919 1854.5646 106.0778 -212591.8098 17902.1848 0.0000 0.0000 34532.8187 -155665.5114 298.9533 -190198.3300 -155573.1392 299.6523 -181.0029 -149.5764 562591.6639 6.5798 6.6020 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3330000 WRITING COORDINATES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3330000 -176.147 -27.6501 -146.23 -27.6492 -122.322 29.2058 -146.231 29.2047 -143.143 GPRESSURE: 3330000 -105.878 -56.6025 -145.94 24.4031 -78.9583 19.4389 -181.955 60.554 -163.917 PRESSAVG: 3330000 -9.01686 8.62257 30.4783 8.62261 16.9477 -21.8546 30.4783 -21.8546 -6.03937 GPRESSAVG: 3330000 -8.86732 8.73292 30.3169 8.76644 16.867 -21.9424 30.4386 -21.463 -5.99097 TIMING: 3330000 CPU: 8707.37, 0.00259007/step Wall: 8707.37, 0.00259007/step, 4.79883 hours remaining, 206.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330000 652.0804 1924.1786 1831.4022 110.7202 -212937.3650 18141.8058 0.0000 0.0000 34704.1400 -155573.0378 300.4364 -190277.1778 -155481.0200 299.5439 -147.2040 -116.2511 562473.4692 0.6305 0.6696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3330000 PRESSURE: 3331000 -156.671 36.4453 -64.3652 36.4454 -114.131 -32.6761 -64.3662 -32.6744 227.703 GPRESSURE: 3331000 -77.1084 26.0948 -52.9617 67.8805 -110.486 18.4826 -72.3211 -21.8966 235.52 PRESSAVG: 3331000 13.4017 19.9984 14.2596 19.9985 6.39844 14.7523 14.2596 14.7523 -32.7109 GPRESSAVG: 3331000 13.4134 20.2475 14.2707 20.1589 6.56586 14.786 14.7604 14.1326 -32.6758 TIMING: 3331000 CPU: 8709.93, 0.00256051/step Wall: 8709.93, 0.00256051/step, 4.74334 hours remaining, 206.714844 MB of memory in use. ENERGY: 3331000 602.4925 1860.3564 1826.8896 101.5713 -212807.8442 18241.9300 0.0000 0.0000 34417.8683 -155756.7360 297.9581 -190174.6043 -155659.0976 299.3797 -14.3662 15.9752 562866.7491 -4.3036 -4.2322 PRESSURE: 3332000 -54.9037 2.24252 218.279 2.24364 26.0349 -64.8833 218.28 -64.884 -124.484 GPRESSURE: 3332000 -14.939 9.81486 150.482 -22.6096 122.892 -98.1715 221.25 -66.9089 -166.819 PRESSAVG: 3332000 -9.2655 13.0061 -10.0089 13.0061 -5.86768 -14.1675 -10.0089 -14.1674 12.9989 GPRESSAVG: 3332000 -9.48474 13.2175 -10.1271 12.6052 -5.95882 -13.9241 -10.2096 -13.5119 13.1603 TIMING: 3332000 CPU: 8712.48, 0.00255311/step Wall: 8712.48, 0.00255311/step, 4.72892 hours remaining, 206.714844 MB of memory in use. ENERGY: 3332000 609.7838 1901.6849 1819.7384 104.8371 -212886.8359 18136.4598 0.0000 0.0000 34615.1833 -155699.1485 299.6663 -190314.3318 -155600.4750 298.9974 -51.1175 -19.6220 563926.3841 -0.7114 -0.7611 LDB: ============= START OF LOAD BALANCING ============== 8716.5 LDB: ============== END OF LOAD BALANCING =============== 8716.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8716.5 LDB: ============= START OF LOAD BALANCING ============== 8716.76 LDB: Largest compute 5785 load 0.022133 is 18.5% of average load 0.119582 LDB: Average compute 0.001367 is 1.1% of average load 0.119582 LDB: TIME 8716.76 LOAD: AVG 0.119582 MAX 0.16671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.332 MB LDB: TIME 8716.76 LOAD: AVG 0.119582 MAX 0.16671 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.332 MB LDB: TIME 8716.76 LOAD: AVG 0.119582 MAX 0.16671 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8716.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 8716.77 Info: useSync: 0 useProxySync: 0 PRESSURE: 3333000 3.00871 69.0518 -37.2204 69.0524 139.434 -146.243 -37.2209 -146.244 417.404 GPRESSURE: 3333000 19.5109 56.0527 8.95665 88.9571 167.796 -105.341 -39.0861 -161.919 471.48 PRESSAVG: 3333000 7.62997 22.8494 26.3069 22.8494 14.7744 -17.6814 26.3069 -17.6814 -8.7251 GPRESSAVG: 3333000 7.49052 22.5528 26.4148 22.8203 14.6829 -17.8703 26.2481 -18.2429 -8.89926 TIMING: 3333000 CPU: 8715.05, 0.00257012/step Wall: 8715.05, 0.00257012/step, 4.75972 hours remaining, 206.257812 MB of memory in use. ENERGY: 3333000 657.5954 1879.5970 1822.3090 117.5694 -213487.0255 18596.1772 0.0000 0.0000 34622.3254 -155791.4522 299.7281 -190413.7776 -155693.4908 299.6102 186.6154 219.5957 561199.9733 4.5597 4.4247 PRESSURE: 3334000 -15.3238 52.9249 112.443 52.9242 142.981 101.499 112.443 101.499 67.3879 GPRESSURE: 3334000 39.2345 24.2939 48.3135 -47.5761 141.324 61.9865 110.265 65.1217 115.627 PRESSAVG: 3334000 -35.3775 2.87911 16.8496 2.87915 36.0708 3.94862 16.8496 3.94858 12.2827 GPRESSAVG: 3334000 -35.0501 2.98483 17.0911 2.87682 36.0634 4.13457 17.1471 3.94063 12.1823 TIMING: 3334000 CPU: 8717.61, 0.00255747/step Wall: 8717.61, 0.00255747/step, 4.73559 hours remaining, 206.257812 MB of memory in use. ENERGY: 3334000 646.1547 1940.4593 1854.1844 105.5090 -213314.1032 18350.2974 0.0000 0.0000 34544.7383 -155872.7601 299.0565 -190417.4984 -155770.0942 298.8364 65.0149 98.7285 562308.8298 4.3254 4.3985 PRESSURE: 3335000 -66.8221 -199.898 65.0209 -199.896 32.1478 -42.8037 65.0202 -42.8032 -37.7636 GPRESSURE: 3335000 -37.0295 -143.652 87.585 -154.017 78.4463 2.03422 64.5341 -102.534 -23.2866 PRESSAVG: 3335000 -2.46807 -8.30569 -13.391 -8.30567 43.2032 13.0551 -13.391 13.0552 -24.9461 GPRESSAVG: 3335000 -2.4111 -7.92483 -13.4503 -8.68214 43.2933 13.0944 -13.7889 13.0159 -25.1315 TIMING: 3335000 CPU: 8720.17, 0.00256396/step Wall: 8720.17, 0.00256396/step, 4.74688 hours remaining, 206.257812 MB of memory in use. ENERGY: 3335000 674.5522 1889.9412 1841.8672 93.4105 -213052.1915 18324.5187 0.0000 0.0000 34336.9782 -155890.9234 297.2579 -190227.9016 -155789.3246 298.2671 -24.1460 6.0434 561799.5363 5.2630 5.2502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3335000 WRITING COORDINATES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3336000 -96.3708 -30.8822 -80.9671 -30.8825 21.1027 -19.8926 -80.9664 -19.8941 94.7261 GPRESSURE: 3336000 -77.8343 -63.2027 -120.668 33.8433 19.7819 -16.6538 -3.72409 25.5633 169.529 PRESSAVG: 3336000 8.04311 -27.0987 3.66443 -27.0987 -16.9425 0.188897 3.66447 0.188933 -9.16142 GPRESSAVG: 3336000 8.2492 -27.4589 3.51946 -26.7757 -16.8206 -0.273592 3.98866 0.27803 -9.14518 TIMING: 3336000 CPU: 8722.75, 0.00257772/step Wall: 8722.75, 0.00257772/step, 4.77164 hours remaining, 206.257812 MB of memory in use. ENERGY: 3336000 661.7113 1876.0423 1848.1894 113.8023 -213281.4200 18276.5293 0.0000 0.0000 34643.7975 -155861.3479 299.9140 -190505.1454 -155765.1505 298.7696 6.4860 37.1589 561877.2585 -6.0203 -5.9055 LDB: ============= START OF LOAD BALANCING ============== 8726.77 LDB: ============== END OF LOAD BALANCING =============== 8726.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8726.77 LDB: ============= START OF LOAD BALANCING ============== 8727.02 LDB: Largest compute 5785 load 0.021409 is 17.9% of average load 0.119610 LDB: Average compute 0.001354 is 1.1% of average load 0.119610 LDB: TIME 8727.03 LOAD: AVG 0.11961 MAX 0.170679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.988 MB LDB: TIME 8727.03 LOAD: AVG 0.11961 MAX 0.170679 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: TIME 8727.03 LOAD: AVG 0.11961 MAX 0.170679 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8727.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8727.03 PRESSURE: 3337000 -66.001 -122.56 -124.367 -122.559 -55.9798 -97.8516 -124.366 -97.8509 -220.998 GPRESSURE: 3337000 -55.1238 -24.3865 -162.976 -306.62 -6.0137 -87.2591 -94.0653 -102.099 -164.664 PRESSAVG: 3337000 8.76301 9.21419 -27.9301 9.2142 -27.3452 3.46064 -27.9302 3.46067 7.1971 GPRESSAVG: 3337000 8.48796 9.20795 -27.9311 9.26567 -27.3406 3.84802 -27.9004 3.6159 7.29981 TIMING: 3337000 CPU: 8725.32, 0.00256984/step Wall: 8725.32, 0.00256984/step, 4.75635 hours remaining, 205.304688 MB of memory in use. ENERGY: 3337000 657.6255 1893.5696 1809.5762 108.5260 -212804.2719 18074.7780 0.0000 0.0000 34431.9419 -155828.2546 298.0800 -190260.1965 -155740.6186 298.8828 -114.3261 -75.2671 560713.0062 -3.7950 -3.8510 PRESSURE: 3338000 -219.53 25.5617 -42.9217 25.5621 86.103 -73.675 -42.9217 -73.6758 88.8174 GPRESSURE: 3338000 -150.775 73.5106 -66.9242 1.27768 119.283 -125.646 -47.1462 -28.9848 92.0564 PRESSAVG: 3338000 -8.25485 24.89 -24.9724 24.89 16.1032 29.0842 -24.9725 29.0842 12.1707 GPRESSAVG: 3338000 -8.03002 24.8854 -24.8935 24.822 16.0353 28.8326 -24.7353 29.1889 11.8389 TIMING: 3338000 CPU: 8727.89, 0.0025682/step Wall: 8727.89, 0.0025682/step, 4.75259 hours remaining, 205.304688 MB of memory in use. ENERGY: 3338000 643.2967 1902.8891 1856.7111 118.8282 -213451.6105 18472.7387 0.0000 0.0000 34538.6032 -155918.5436 299.0033 -190457.1467 -155818.5393 298.8136 -14.8698 20.1879 565701.2044 6.6730 6.6147 PRESSURE: 3339000 -56.1589 111.604 -89.1982 111.604 -356.768 43.2193 -89.1991 43.2203 1.47428 GPRESSURE: 3339000 -41.7321 160.32 -79.3765 97.1633 -268.033 36.0014 9.29844 49.0121 -2.51098 PRESSAVG: 3339000 29.0308 -22.5847 2.83473 -22.5847 -18.3746 -8.82017 2.83474 -8.82014 -16.1232 GPRESSAVG: 3339000 28.643 -22.5971 3.16862 -22.306 -17.8578 -8.99578 2.84903 -8.92684 -16.1853 TIMING: 3339000 CPU: 8730.45, 0.00256543/step Wall: 8730.45, 0.00256543/step, 4.74675 hours remaining, 205.304688 MB of memory in use. ENERGY: 3339000 655.0299 1944.9529 1849.9541 111.8379 -212704.3374 17839.3030 0.0000 0.0000 34649.2992 -155653.9604 299.9616 -190303.2596 -155551.7595 299.6368 -137.1509 -104.0920 561396.9110 -1.8223 -1.8000 PRESSURE: 3340000 37.4798 145.476 -12.7969 145.476 170.682 -10.9191 -12.7969 -10.9186 235.5 GPRESSURE: 3340000 42.8334 136.765 23.6616 91.5896 202.245 -61.1462 22.1984 -68.6037 293.917 PRESSAVG: 3340000 33.1634 -25.1601 -9.3257 -25.1601 -10.204 -17.9139 -9.32569 -17.9139 -27.1753 GPRESSAVG: 3340000 33.2537 -24.8554 -9.67901 -25.1021 -10.5308 -17.4627 -9.39054 -17.9248 -27.0214 TIMING: 3340000 CPU: 8733.02, 0.00256682/step Wall: 8733.02, 0.00256682/step, 4.74862 hours remaining, 205.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340000 616.7911 1976.9694 1839.3474 112.1481 -212929.2501 18116.3670 0.0000 0.0000 34795.7991 -155471.8279 301.2299 -190267.6270 -155371.1026 299.8316 147.8874 179.6653 561094.7586 -1.4053 -1.4328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3340000 WRITING COORDINATES TO RESTART FILE AT STEP 3340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8741.05 LDB: ============== END OF LOAD BALANCING =============== 8741.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8741.05 LDB: ============= START OF LOAD BALANCING ============== 8741.3 LDB: Largest compute 5796 load 0.021764 is 18.2% of average load 0.119630 LDB: Average compute 0.001355 is 1.1% of average load 0.119630 LDB: TIME 8741.31 LOAD: AVG 0.11963 MAX 0.166544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 8741.31 LOAD: AVG 0.11963 MAX 0.166544 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.18 MB LDB: TIME 8741.31 LOAD: AVG 0.11963 MAX 0.166544 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.18 MB LDB: ============== END OF LOAD BALANCING =============== 8741.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8741.31 PRESSURE: 3341000 -185.582 -75.4848 -304.054 -75.4846 -181.455 -5.15466 -304.053 -5.15675 -335.358 GPRESSURE: 3341000 -188.069 -81.4249 -303.57 -67.1844 -122.117 45.084 -248.131 24.433 -299.826 PRESSAVG: 3341000 -4.01264 -23.0049 -12.6364 -23.0049 9.34012 -5.0068 -12.6365 -5.00684 -9.60602 GPRESSAVG: 3341000 -4.03073 -23.0935 -12.1114 -23.0378 9.45791 -5.10183 -12.9026 -4.93613 -9.73502 TIMING: 3341000 CPU: 8739.6, 0.00658395/step Wall: 8739.6, 0.00658395/step, 12.1785 hours remaining, 208.042969 MB of memory in use. ENERGY: 3341000 639.5091 1818.0948 1831.1525 111.4709 -211972.9410 17580.5354 0.0000 0.0000 34742.6189 -155249.5594 300.7695 -189992.1783 -155150.6486 300.7435 -234.1314 -203.3375 564192.8869 -1.4262 -1.4359 PRESSURE: 3342000 -114.793 -29.5885 56.2609 -29.5875 -73.2027 -13.3787 56.2607 -13.3792 -109.065 GPRESSURE: 3342000 -107.079 43.9607 31.9458 -95.8407 -16.8123 -69.1677 58.9677 -1.67477 -75.7602 PRESSAVG: 3342000 11.2182 2.91885 31.4206 2.9189 -5.85655 -15.5517 31.4206 -15.5516 -13.5094 GPRESSAVG: 3342000 11.277 2.76551 31.603 3.00894 -6.11442 -15.3136 31.3047 -16.0831 -13.2091 TIMING: 3342000 CPU: 8742.16, 0.00256071/step Wall: 8742.16, 0.00256071/step, 4.73589 hours remaining, 208.113281 MB of memory in use. ENERGY: 3342000 626.1895 1944.9983 1845.5401 101.2400 -212712.5459 18052.7391 0.0000 0.0000 34700.1281 -155441.7108 300.4017 -190141.8389 -155345.3103 300.2373 -99.0202 -66.5506 562048.8465 -2.7159 -2.6822 PRESSURE: 3343000 -97.0516 183.301 -81.983 183.3 -194.426 -54.6514 -81.9836 -54.6513 -205.041 GPRESSURE: 3343000 -77.2868 169.334 -39.3858 181.887 -148.8 -101.041 -3.93455 55.2772 -172.434 PRESSAVG: 3343000 5.56846 -6.43587 4.37351 -6.43584 -20.2068 -37.1086 4.37351 -37.1086 10.5885 GPRESSAVG: 3343000 5.3834 -6.44755 4.43155 -6.31544 -20.2767 -37.2855 4.53566 -36.3784 10.8875 TIMING: 3343000 CPU: 8744.72, 0.00255975/step Wall: 8744.72, 0.00255975/step, 4.7334 hours remaining, 208.113281 MB of memory in use. ENERGY: 3343000 627.8197 1877.0960 1823.3367 107.9411 -212564.1935 17929.7646 0.0000 0.0000 34641.3272 -155556.9084 299.8926 -190198.2356 -155463.1154 299.9098 -165.5064 -132.8404 564150.4588 -1.3499 -1.3353 PRESSURE: 3344000 -202.657 107.756 79.3683 107.756 -497.98 47.4221 79.3689 47.4233 -85.6039 GPRESSURE: 3344000 -190.772 72.3495 61.4667 142.628 -471.719 81.1011 34.0331 50.0861 -34.6798 PRESSAVG: 3344000 11.5334 5.18907 -6.38455 5.18901 -3.86911 6.09747 -6.38453 6.09744 -21.5177 GPRESSAVG: 3344000 11.595 5.39189 -6.91524 5.53573 -3.8424 5.94967 -6.35103 5.31956 -21.6393 TIMING: 3344000 CPU: 8747.28, 0.00255952/step Wall: 8747.28, 0.00255952/step, 4.73226 hours remaining, 208.113281 MB of memory in use. ENERGY: 3344000 681.3443 1914.3292 1837.9523 109.9559 -212629.9247 17833.8200 0.0000 0.0000 34453.5497 -155798.9733 298.2670 -190252.5230 -155697.9874 298.6952 -262.0803 -232.3903 563375.3244 -4.6178 -4.6289 LDB: ============= START OF LOAD BALANCING ============== 8751.3 LDB: ============== END OF LOAD BALANCING =============== 8751.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8751.31 LDB: ============= START OF LOAD BALANCING ============== 8751.56 LDB: Largest compute 5786 load 0.022235 is 18.6% of average load 0.119625 LDB: Average compute 0.001359 is 1.1% of average load 0.119625 LDB: TIME 8751.57 LOAD: AVG 0.119625 MAX 0.167908 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.926 MB LDB: TIME 8751.57 LOAD: AVG 0.119625 MAX 0.167908 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: TIME 8751.57 LOAD: AVG 0.119625 MAX 0.167908 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8751.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8751.57 PRESSURE: 3345000 -242.093 94.8426 -15.9811 94.8428 -172.473 -24.8577 -15.9822 -24.8549 -27.8586 GPRESSURE: 3345000 -224.656 88.3536 -25.8172 183.224 -124.415 -91.6875 10.6646 17.5217 -16.2776 PRESSAVG: 3345000 12.0023 2.67525 7.44167 2.67523 14.9315 22.1034 7.4417 22.1034 -14.5618 GPRESSAVG: 3345000 12.1462 2.53462 7.75849 2.25919 15.0412 22.651 7.43141 22.2141 -14.7995 TIMING: 3345000 CPU: 8749.86, 0.0025817/step Wall: 8749.86, 0.0025817/step, 4.77256 hours remaining, 204.078125 MB of memory in use. ENERGY: 3345000 631.6897 1889.7309 1806.3296 110.4207 -212701.5387 18019.5371 0.0000 0.0000 34662.9796 -155580.8510 300.0801 -190243.8305 -155490.9020 299.1937 -147.4750 -121.7829 563408.4204 4.1240 4.1293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3345000 WRITING COORDINATES TO RESTART FILE AT STEP 3345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3346000 124.665 -138.667 -71.6934 -138.667 -143.111 -145.409 -71.6938 -145.409 -365.782 GPRESSURE: 3346000 93.955 -178.847 -130.622 -65.4202 -53.0133 -120.319 -68.5273 -145.73 -318.109 PRESSAVG: 3346000 17.073 -0.60042 -11.3423 -0.60045 -22.0288 -7.98048 -11.3423 -7.98052 9.97724 GPRESSAVG: 3346000 16.8103 -0.244644 -11.1801 -0.855316 -22.11 -8.45368 -11.5451 -7.80394 10.3147 TIMING: 3346000 CPU: 8752.46, 0.00259681/step Wall: 8752.46, 0.00259681/step, 4.79978 hours remaining, 204.078125 MB of memory in use. ENERGY: 3346000 628.2750 1848.6737 1815.6277 110.4748 -212336.9592 17937.0309 0.0000 0.0000 34786.4116 -155210.4655 301.1486 -189996.8770 -155117.0713 300.4626 -128.0761 -92.3891 563749.5607 1.6738 1.6716 PRESSURE: 3347000 -47.8017 -218.821 88.9144 -218.82 -162.048 151.015 88.9155 151.014 186.561 GPRESSURE: 3347000 -23.4409 -216.02 -3.19808 -232.904 -99.9298 150.697 196.626 87.8291 213.872 PRESSAVG: 3347000 -1.76277 -42.7957 14.0678 -42.7957 -7.56759 6.98689 14.0678 6.98688 3.11195 GPRESSAVG: 3347000 -1.75191 -43.1115 13.9464 -42.5288 -7.4637 7.03309 14.7777 6.79087 2.8754 TIMING: 3347000 CPU: 8755.03, 0.00256483/step Wall: 8755.03, 0.00256483/step, 4.73995 hours remaining, 204.078125 MB of memory in use. ENERGY: 3347000 664.8286 1876.7371 1847.1907 113.4048 -212986.8804 18281.4308 0.0000 0.0000 34648.0352 -155555.2531 299.9507 -190203.2883 -155459.3405 299.7342 -7.7628 30.1671 561407.8508 -2.0728 -2.1134 PRESSURE: 3348000 -186.733 -27.4754 59.2899 -27.4749 157.064 -92.8015 59.2892 -92.8012 -99.6708 GPRESSURE: 3348000 -172.279 -48.7623 99.6932 72.0695 225.001 -90.8359 -53.4183 -100.419 -75.5418 PRESSAVG: 3348000 25.2654 -34.6578 12.493 -34.6578 -8.84422 11.9181 12.493 11.9181 -16.2996 GPRESSAVG: 3348000 25.262 -34.8049 13.2723 -34.8132 -8.64637 12.2395 11.707 11.4535 -16.6737 TIMING: 3348000 CPU: 8757.59, 0.0025619/step Wall: 8757.59, 0.0025619/step, 4.73383 hours remaining, 204.078125 MB of memory in use. ENERGY: 3348000 628.1464 1933.8482 1813.9417 105.9537 -212403.7016 18120.1768 0.0000 0.0000 34513.3738 -155288.2609 298.7849 -189801.6347 -155189.9786 299.9245 -43.1132 -7.6066 562271.9551 0.0405 -0.0194 LDB: ============= START OF LOAD BALANCING ============== 8761.61 LDB: ============== END OF LOAD BALANCING =============== 8761.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8761.61 LDB: ============= START OF LOAD BALANCING ============== 8761.86 LDB: Largest compute 5786 load 0.021978 is 18.4% of average load 0.119549 LDB: Average compute 0.001362 is 1.1% of average load 0.119549 LDB: TIME 8761.87 LOAD: AVG 0.119549 MAX 0.165046 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.672 MB LDB: TIME 8761.87 LOAD: AVG 0.119549 MAX 0.165046 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.789 MB LDB: TIME 8761.87 LOAD: AVG 0.119549 MAX 0.165046 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.789 MB LDB: ============== END OF LOAD BALANCING =============== 8761.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8761.87 PRESSURE: 3349000 9.58241 64.1034 -85.9558 64.1035 -98.7573 172.653 -85.9565 172.652 -198.532 GPRESSURE: 3349000 20.6435 91.176 -105.603 -19.472 -59.148 193.009 -62.7966 223.164 -152.339 PRESSAVG: 3349000 -16.2395 -11.699 -45.8738 -11.699 -11.1904 -10.4334 -45.8738 -10.4334 25.7384 GPRESSAVG: 3349000 -16.1431 -12.0303 -45.9282 -11.4177 -11.4439 -10.6297 -45.5361 -9.96725 25.8228 TIMING: 3349000 CPU: 8760.16, 0.00257282/step Wall: 8760.16, 0.00257282/step, 4.75328 hours remaining, 207.281250 MB of memory in use. ENERGY: 3349000 632.7561 1865.8689 1832.3637 93.7128 -213065.4878 18195.4673 0.0000 0.0000 34608.8547 -155836.4643 299.6115 -190445.3190 -155739.4576 299.6127 -95.9023 -63.6146 563176.1408 -0.5639 -0.5881 PRESSURE: 3350000 109.503 40.7723 34.4453 40.773 -123.798 225.863 34.4455 225.865 -190.565 GPRESSURE: 3350000 129.545 107.522 50.6107 90.682 -101.795 196.64 -19.9065 280.824 -145.523 PRESSAVG: 3350000 -3.84781 4.43126 17.3851 4.43128 -2.49221 5.25436 17.3851 5.25433 1.02744 GPRESSAVG: 3350000 -4.02388 5.04949 16.9405 4.26574 -2.35676 5.16954 17.4872 4.88396 1.34061 TIMING: 3350000 CPU: 8762.72, 0.00256288/step Wall: 8762.72, 0.00256288/step, 4.73421 hours remaining, 207.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3350000 665.4104 1891.8202 1836.9541 105.7435 -213424.9077 18115.5434 0.0000 0.0000 34639.9782 -156169.4579 299.8810 -190809.4361 -156073.5631 298.6125 -68.2867 -39.2577 560787.9555 -1.7709 -1.6800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3350000 WRITING VELOCITIES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3350000 WRITING COORDINATES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3351000 -180.878 -75.2252 172.861 -75.2258 -152.448 -14.4859 172.861 -14.4867 -134.868 GPRESSURE: 3351000 -110.018 -69.3373 144.87 -122.214 -88.8791 -35.8331 199.015 -54.1755 -167.1 PRESSAVG: 3351000 17.8164 -16.1164 7.07043 -16.1164 -3.43113 14.9789 7.07046 14.979 15.2083 GPRESSAVG: 3351000 17.6918 -16.6386 6.96268 -16.1762 -3.50361 14.9106 7.13664 15.2644 15.3903 TIMING: 3351000 CPU: 8765.3, 0.00257906/step Wall: 8765.3, 0.00257906/step, 4.76338 hours remaining, 207.523438 MB of memory in use. ENERGY: 3351000 639.2159 1910.9803 1813.1579 117.2590 -212728.2848 17983.3439 0.0000 0.0000 34417.9223 -155846.4054 297.9586 -190264.3278 -155752.7500 298.3587 -156.0648 -121.9990 561923.5973 9.8645 9.8595 PRESSURE: 3352000 -106.41 53.639 91.0381 53.6397 88.039 53.1119 91.0388 53.112 -76.4496 GPRESSURE: 3352000 -156.621 66.639 35.6224 -7.78866 173.095 84.9082 92.1601 52.0589 -1.86126 PRESSAVG: 3352000 -30.3689 5.8107 -10.5135 5.81066 7.38086 1.4607 -10.5135 1.46072 18.1979 GPRESSAVG: 3352000 -29.9314 5.91661 -10.298 5.54793 7.21074 1.7041 -10.8531 0.975491 18.0525 TIMING: 3352000 CPU: 8767.86, 0.00256174/step Wall: 8767.86, 0.00256174/step, 4.73068 hours remaining, 207.523438 MB of memory in use. ENERGY: 3352000 623.2469 1872.0872 1849.6444 105.9162 -212875.3574 18028.0748 0.0000 0.0000 34393.6133 -156002.7745 297.7482 -190396.3879 -155906.8162 298.5624 -31.6070 4.8707 560982.2807 -1.5967 -1.5561 LDB: ============= START OF LOAD BALANCING ============== 8771.88 LDB: ============== END OF LOAD BALANCING =============== 8771.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8771.88 LDB: ============= START OF LOAD BALANCING ============== 8772.14 LDB: Largest compute 5786 load 0.021882 is 18.3% of average load 0.119629 LDB: Average compute 0.001358 is 1.1% of average load 0.119629 LDB: TIME 8772.14 LOAD: AVG 0.119629 MAX 0.165092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.5 MB LDB: TIME 8772.14 LOAD: AVG 0.119629 MAX 0.165092 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.5 MB LDB: TIME 8772.14 LOAD: AVG 0.119629 MAX 0.165092 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.5 MB LDB: ============== END OF LOAD BALANCING =============== 8772.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8772.15 PRESSURE: 3353000 66.0196 -83.6729 -169.676 -83.6731 150.126 98.1212 -169.676 98.1219 118.302 GPRESSURE: 3353000 173.241 8.57749 -248.756 -76.2566 154.73 26.3809 -110.055 151.762 114.417 PRESSAVG: 3353000 6.62231 -23.0509 -26.4253 -23.051 1.13544 1.98321 -26.4253 1.98321 3.67693 GPRESSAVG: 3353000 6.05229 -22.3732 -26.3603 -23.3315 1.49915 1.74334 -26.1658 2.54112 3.98445 TIMING: 3353000 CPU: 8770.44, 0.00257557/step Wall: 8770.44, 0.00257557/step, 4.7555 hours remaining, 204.917969 MB of memory in use. ENERGY: 3353000 658.9278 1819.8895 1801.3597 95.9318 -213060.6218 18391.1720 0.0000 0.0000 34583.1365 -155710.2045 299.3889 -190293.3410 -155612.3198 298.2808 111.4825 147.4625 561880.4754 3.8116 3.8453 PRESSURE: 3354000 -221.06 2.73352 -4.90855 2.73344 121.604 -73.1454 -4.90815 -73.1431 -22.312 GPRESSURE: 3354000 -165.892 -6.32066 -8.49674 -30.1387 175.961 -80.6361 -31.0312 -35.4701 -28.3066 PRESSAVG: 3354000 17.4421 -2.48693 11.3716 -2.48693 -8.93865 21.0447 11.3717 21.0447 -5.30621 GPRESSAVG: 3354000 17.7424 -3.26603 11.6024 -2.70449 -8.81158 21.5092 11.3128 20.59 -5.62354 TIMING: 3354000 CPU: 8773.01, 0.00256781/step Wall: 8773.01, 0.00256781/step, 4.74046 hours remaining, 205.121094 MB of memory in use. ENERGY: 3354000 647.2363 1835.7754 1796.3723 101.2813 -212978.5498 18209.3799 0.0000 0.0000 34743.7945 -155644.7101 300.7797 -190388.5046 -155545.8357 299.0251 -40.5895 -6.0793 562261.5107 1.0658 1.1024 PRESSURE: 3355000 153.036 -118.795 28.9304 -118.795 -71.0355 -16.496 28.9296 -16.4962 207.967 GPRESSURE: 3355000 176.513 -106.865 6.33748 -97.5341 -92.0258 -36.2549 -7.23823 27.0529 299.934 PRESSAVG: 3355000 -24.1359 16.8313 13.5271 16.8313 29.3544 -25.7553 13.5272 -25.7554 5.48857 GPRESSAVG: 3355000 -24.1197 16.976 13.3745 17.146 29.5045 -26.1172 13.0506 -25.1083 5.41669 TIMING: 3355000 CPU: 8775.57, 0.0025613/step Wall: 8775.57, 0.0025613/step, 4.72773 hours remaining, 205.160156 MB of memory in use. ENERGY: 3355000 635.4106 1903.2655 1855.5397 102.5571 -213100.0301 18306.4113 0.0000 0.0000 34580.4614 -155716.3845 299.3657 -190296.8459 -155627.7890 299.6485 96.6558 128.1405 563659.8252 3.5690 3.6005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3355000 WRITING COORDINATES TO RESTART FILE AT STEP 3355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3356000 14.1602 -32.3669 -55.0146 -32.3665 -116.054 -3.35177 -55.0146 -3.35191 24.641 GPRESSURE: 3356000 7.19286 -54.3695 -9.78336 -3.6351 -85.2896 46.8071 -15.827 20.86 93.8939 PRESSAVG: 3356000 0.378537 12.4138 5.98398 12.4139 -7.39815 -13.8685 5.98396 -13.8685 3.12202 GPRESSAVG: 3356000 0.379799 12.3057 5.55475 12.951 -7.8573 -13.4885 6.776 -14.3008 3.49544 TIMING: 3356000 CPU: 8778.21, 0.0026442/step Wall: 8778.21, 0.0026442/step, 4.88002 hours remaining, 205.160156 MB of memory in use. ENERGY: 3356000 626.6132 1903.7949 1854.9959 105.2019 -213141.7649 18086.1973 0.0000 0.0000 34628.2758 -155936.6858 299.7796 -190564.9616 -155842.6285 298.7461 -25.7510 5.2657 560559.0822 -1.2992 -1.3274 LDB: ============= START OF LOAD BALANCING ============== 8782.23 LDB: ============== END OF LOAD BALANCING =============== 8782.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8782.23 LDB: ============= START OF LOAD BALANCING ============== 8782.49 LDB: Largest compute 5786 load 0.021758 is 18.2% of average load 0.119601 LDB: Average compute 0.001368 is 1.1% of average load 0.119601 LDB: TIME 8782.49 LOAD: AVG 0.119601 MAX 0.166771 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.012 MB LDB: TIME 8782.5 LOAD: AVG 0.119601 MAX 0.166771 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.164 MB LDB: TIME 8782.5 LOAD: AVG 0.119601 MAX 0.166771 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.164 MB LDB: ============== END OF LOAD BALANCING =============== 8782.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8782.5 PRESSURE: 3357000 -22.6759 56.7738 -6.22148 56.7728 41.7741 -240.362 -6.22133 -240.362 208.449 GPRESSURE: 3357000 78.0772 19.9184 54.4699 82.4639 25.2518 -296.781 18.5816 -238.207 211.316 PRESSAVG: 3357000 11.0981 32.3822 -7.83751 32.3822 -10.0581 -28.7601 -7.83751 -28.7601 11.4918 GPRESSAVG: 3357000 11.0685 32.4667 -7.66171 32.0564 -9.94493 -28.8179 -7.81688 -28.8479 11.5768 TIMING: 3357000 CPU: 8780.79, 0.00257648/step Wall: 8780.79, 0.00257648/step, 4.75432 hours remaining, 205.585938 MB of memory in use. ENERGY: 3357000 626.4484 1872.4476 1817.7168 104.0461 -213335.9386 18335.8809 0.0000 0.0000 34631.4260 -155947.9728 299.8069 -190579.3988 -155848.6255 298.1055 75.8492 104.8816 561052.1398 4.1773 4.2334 PRESSURE: 3358000 -13.323 -115.41 63.2516 -115.41 -185.951 -148.478 63.2518 -148.48 40.27 GPRESSURE: 3358000 -29.3376 -153.218 99.3265 -155.552 -110.172 -134.249 -18.9112 -152.192 74.3124 PRESSAVG: 3358000 3.90583 -35.9648 13.6604 -35.9648 30.7424 -21.3173 13.6604 -21.3173 -6.40469 GPRESSAVG: 3358000 4.04235 -35.9831 13.7514 -35.7704 31.004 -21.2976 13.2035 -20.7223 -6.62707 TIMING: 3358000 CPU: 8783.35, 0.00256211/step Wall: 8783.35, 0.00256211/step, 4.7271 hours remaining, 205.730469 MB of memory in use. ENERGY: 3358000 644.8088 1888.8832 1829.3798 119.2525 -213375.6260 18268.1476 0.0000 0.0000 34486.7421 -156138.4121 298.5544 -190625.1541 -156038.5689 298.8623 -53.0014 -21.7324 562913.6924 9.4145 9.4731 PRESSURE: 3359000 169.339 -134.084 91.9754 -134.084 -207.493 -91.1255 91.9743 -91.1253 -192.583 GPRESSURE: 3359000 165.864 -178.644 116.157 -97.4726 -191.517 -105.156 42.4392 -74.6254 -111.499 PRESSAVG: 3359000 10.2022 -2.81922 -19.5211 -2.8192 -6.82337 -22.1955 -19.521 -22.1955 7.4237 GPRESSAVG: 3359000 9.91801 -3.07783 -19.731 -3.29023 -6.92414 -22.5255 -19.0153 -21.9103 7.74135 TIMING: 3359000 CPU: 8785.92, 0.00256746/step Wall: 8785.92, 0.00256746/step, 4.73624 hours remaining, 205.769531 MB of memory in use. ENERGY: 3359000 617.7405 1860.3880 1815.1607 112.6906 -213217.0022 18225.1181 0.0000 0.0000 34561.3072 -156024.5971 299.1999 -190585.9043 -155933.6503 297.7341 -76.9122 -45.7170 563191.9855 3.6008 3.5784 PRESSURE: 3360000 -7.88066 -87.6015 83.2507 -87.6013 126.67 -101.92 83.2506 -101.919 -102.259 GPRESSURE: 3360000 46.9282 -112.93 56.4491 -78.9052 182.113 -76.2514 72.2041 -141.155 -111.815 PRESSAVG: 3360000 7.30199 28.2094 4.75597 28.2094 -18.5897 -3.28089 4.75596 -3.28087 -0.69119 GPRESSAVG: 3360000 7.58096 28.6618 5.24191 28.427 -18.6718 -3.16884 4.84224 -4.07517 -0.820463 TIMING: 3360000 CPU: 8788.48, 0.0025619/step Wall: 8788.48, 0.0025619/step, 4.72529 hours remaining, 205.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360000 603.1075 1874.8037 1847.8308 101.5679 -213324.0771 18060.5695 0.0000 0.0000 34655.1946 -156181.0032 300.0127 -190836.1977 -156084.4966 298.2004 5.5098 39.0754 561687.5321 -3.9930 -3.9704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3360000 WRITING COORDINATES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8792.54 LDB: ============== END OF LOAD BALANCING =============== 8792.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8792.54 LDB: ============= START OF LOAD BALANCING ============== 8792.8 LDB: Largest compute 5786 load 0.022210 is 18.6% of average load 0.119641 LDB: Average compute 0.001369 is 1.1% of average load 0.119641 LDB: TIME 8792.8 LOAD: AVG 0.119641 MAX 0.16653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.445 MB LDB: TIME 8792.8 LOAD: AVG 0.119641 MAX 0.16653 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.445 MB LDB: TIME 8792.8 LOAD: AVG 0.119641 MAX 0.16653 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.445 MB LDB: ============== END OF LOAD BALANCING =============== 8792.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8792.81 PRESSURE: 3361000 -55.0348 -124.432 -21.9512 -124.43 -200.593 -60.7135 -21.9512 -60.7135 92.6212 GPRESSURE: 3361000 -26.7116 -154.055 -71.8735 -99.6752 -154.551 -50.5554 -44.2421 -21.2422 115.301 PRESSAVG: 3361000 23.3119 -8.55181 -11.6453 -8.55181 -19.911 7.15026 -11.6453 7.15025 -7.94203 GPRESSAVG: 3361000 23.2516 -9.15633 -11.9674 -8.09028 -19.6028 7.8048 -12.0068 7.48772 -8.17059 TIMING: 3361000 CPU: 8791.1, 0.00261904/step Wall: 8791.1, 0.00261904/step, 4.82994 hours remaining, 205.101562 MB of memory in use. ENERGY: 3361000 636.7513 1915.4334 1838.7675 106.6909 -213079.2484 18121.9724 0.0000 0.0000 34481.5647 -155978.0682 298.5096 -190459.6329 -155881.9739 298.4093 -54.3354 -21.9870 561662.8039 -1.5137 -1.5072 PRESSURE: 3362000 -42.2903 163.494 129.008 163.493 -127.459 116.514 129.008 116.514 2.48626 GPRESSURE: 3362000 -46.6666 227.677 183.712 143.326 -81.5173 125.907 128.304 135.865 55.5283 PRESSAVG: 3362000 -13.7663 -12.2915 26.2976 -12.2915 5.08056 -5.84243 26.2976 -5.8424 9.31553 GPRESSAVG: 3362000 -13.7456 -12.1374 26.6347 -12.8955 5.17366 -6.41883 26.6306 -5.71097 9.22041 TIMING: 3362000 CPU: 8793.67, 0.00256771/step Wall: 8793.67, 0.00256771/step, 4.73458 hours remaining, 205.304688 MB of memory in use. ENERGY: 3362000 636.8528 1840.0092 1844.6688 92.9494 -212701.0475 17925.4479 0.0000 0.0000 34661.3070 -155699.8123 300.0656 -190361.1193 -155604.3619 299.3573 -55.7543 -24.2185 561694.0075 0.2099 0.2162 PRESSURE: 3363000 -1.89478 -60.0256 62.5365 -60.0266 -40.002 142.153 62.5361 142.152 10.3529 GPRESSURE: 3363000 37.2913 -52.3483 66.4706 -99.6525 -2.52836 257.351 18.6874 122.807 38.6621 PRESSAVG: 3363000 24.9 10.0389 22.0222 10.0388 22.1731 29.9055 22.0222 29.9055 -34.3627 GPRESSAVG: 3363000 24.6594 10.1527 22.1411 10.2244 22.0824 30.487 21.6074 29.4569 -34.4801 TIMING: 3363000 CPU: 8796.23, 0.00256231/step Wall: 8796.23, 0.00256231/step, 4.72391 hours remaining, 205.304688 MB of memory in use. ENERGY: 3363000 642.8296 1910.7849 1845.4687 104.8453 -213121.1252 18250.5593 0.0000 0.0000 34563.7772 -155802.8601 299.2213 -190366.6373 -155704.9907 299.1679 -10.5146 24.4750 563286.0107 4.2368 4.0873 PRESSURE: 3364000 -146.804 25.5159 -31.0769 25.5176 -267.603 -210.813 -31.0763 -210.812 -36.7802 GPRESSURE: 3364000 -122.659 51.7968 -20.7755 8.27862 -239.139 -212.926 -63.2958 -260.102 18.7151 PRESSAVG: 3364000 20.2306 -6.3579 10.8149 -6.35789 -25.4311 -19.5133 10.8149 -19.5133 31.0762 GPRESSAVG: 3364000 20.1275 -6.6675 10.547 -6.12022 -25.7773 -20.4327 10.7407 -19.0515 31.312 TIMING: 3364000 CPU: 8798.79, 0.00255588/step Wall: 8798.79, 0.00255588/step, 4.71134 hours remaining, 205.304688 MB of memory in use. ENERGY: 3364000 659.7656 1873.6057 1845.3884 103.3171 -213268.0212 18235.0781 0.0000 0.0000 34620.3652 -155930.5011 299.7112 -190550.8663 -155838.5521 298.7310 -150.3955 -114.3610 564294.8324 8.6252 8.5541 LDB: ============= START OF LOAD BALANCING ============== 8802.8 LDB: ============== END OF LOAD BALANCING =============== 8802.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8802.81 LDB: ============= START OF LOAD BALANCING ============== 8803.06 LDB: Largest compute 5786 load 0.021767 is 18.2% of average load 0.119576 LDB: Average compute 0.001365 is 1.1% of average load 0.119576 LDB: TIME 8803.06 LOAD: AVG 0.119576 MAX 0.165532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.359 MB LDB: TIME 8803.07 LOAD: AVG 0.119576 MAX 0.165532 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.566 MB LDB: TIME 8803.07 LOAD: AVG 0.119576 MAX 0.165532 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.566 MB LDB: ============== END OF LOAD BALANCING =============== 8803.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8803.07 PRESSURE: 3365000 12.0835 89.8444 14.7969 89.8434 -161.059 -35.3549 14.7979 -35.3536 -12.8081 GPRESSURE: 3365000 46.0159 97.3388 -31.6647 73.1959 -100.757 -19.4031 55.1846 -25.9698 -7.28701 PRESSAVG: 3365000 -24.2974 34.5344 37.0226 34.5344 -6.7708 -11.809 37.0225 -11.8089 23.894 GPRESSAVG: 3365000 -24.1025 34.6886 37.172 34.6242 -6.60109 -11.4377 37.1453 -11.7967 23.7149 TIMING: 3365000 CPU: 8801.35, 0.00256558/step Wall: 8801.35, 0.00256558/step, 4.72851 hours remaining, 204.589844 MB of memory in use. ENERGY: 3365000 646.3300 1909.4616 1846.6680 100.1766 -212714.9841 18123.0886 0.0000 0.0000 34381.1969 -155708.0625 297.6407 -190089.2594 -155625.2408 298.8257 -53.9279 -20.6759 560464.0355 -2.3914 -2.3296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3365000 WRITING COORDINATES TO RESTART FILE AT STEP 3365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3366000 50.0744 16.5051 133.756 16.5031 -17.1155 107.645 133.755 107.646 -165.489 GPRESSURE: 3366000 68.0497 2.20634 176.017 43.3729 -25.0681 48.5189 91.7749 149.773 -91.3015 PRESSAVG: 3366000 18.5324 22.8919 -3.27066 22.8919 2.02735 14.0425 -3.27068 14.0425 -9.35327 GPRESSAVG: 3366000 18.3262 22.6112 -3.48999 22.6251 1.84807 13.9177 -3.16659 14.1818 -9.28722 TIMING: 3366000 CPU: 8803.93, 0.00258244/step Wall: 8803.93, 0.00258244/step, 4.75886 hours remaining, 204.589844 MB of memory in use. ENERGY: 3366000 614.0317 1870.3099 1823.5715 105.6136 -212882.7988 18020.1576 0.0000 0.0000 34389.6963 -156059.4181 297.7142 -190449.1145 -155961.9450 298.8797 -44.1766 -16.1066 561215.2830 3.7355 3.6290 PRESSURE: 3367000 -212.785 44.2333 14.8894 44.2321 -221.667 -92.2495 14.8891 -92.2506 -150.711 GPRESSURE: 3367000 -207.28 39.6651 15.7638 -32.352 -212.22 12.0584 -5.38302 -114.422 -67.0287 PRESSAVG: 3367000 8.71356 14.3916 -19.1214 14.3916 -0.0100993 -1.17332 -19.1213 -1.17328 3.86986 GPRESSAVG: 3367000 8.7562 14.5535 -19.1167 14.1363 -0.0131827 -1.16051 -19.075 -1.35093 3.95435 TIMING: 3367000 CPU: 8806.49, 0.00255723/step Wall: 8806.49, 0.00255723/step, 4.71169 hours remaining, 204.589844 MB of memory in use. ENERGY: 3367000 635.5088 1902.1338 1845.6742 101.0647 -213452.9855 18315.5264 0.0000 0.0000 34266.8670 -156386.2106 296.6509 -190653.0776 -156285.8890 297.9713 -195.0546 -162.1762 564346.0924 4.1911 4.2325 PRESSURE: 3368000 50.9592 -32.584 -33.3683 -32.5842 114.374 -49.2683 -33.3685 -49.2684 568.914 GPRESSURE: 3368000 83.5709 8.65926 31.2008 -135.184 142.804 -13.2735 36.267 -9.34735 616.945 PRESSAVG: 3368000 -15.6629 19.7029 17.4972 19.7029 47.9552 -22.0312 17.4972 -22.0312 -35.9558 GPRESSAVG: 3368000 -15.5863 19.6008 17.7199 20.1439 47.9348 -21.9948 17.4032 -21.5446 -36.1127 TIMING: 3368000 CPU: 8809.05, 0.00256066/step Wall: 8809.05, 0.00256066/step, 4.71731 hours remaining, 204.589844 MB of memory in use. ENERGY: 3368000 628.0064 1924.1677 1815.3173 100.8014 -213275.3899 18541.1262 0.0000 0.0000 34501.5034 -155764.4675 298.6822 -190265.9709 -155676.3362 298.2195 244.7489 281.1066 561329.0758 -1.2211 -1.2547 LDB: ============= START OF LOAD BALANCING ============== 8813.07 LDB: ============== END OF LOAD BALANCING =============== 8813.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8813.07 LDB: ============= START OF LOAD BALANCING ============== 8813.33 LDB: Largest compute 5786 load 0.022042 is 18.4% of average load 0.119602 LDB: Average compute 0.001365 is 1.1% of average load 0.119602 LDB: TIME 8813.33 LOAD: AVG 0.119602 MAX 0.165781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.383 MB LDB: TIME 8813.33 LOAD: AVG 0.119602 MAX 0.165781 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: TIME 8813.33 LOAD: AVG 0.119602 MAX 0.165781 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: ============== END OF LOAD BALANCING =============== 8813.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 8813.34 Info: useSync: 0 useProxySync: 0 PRESSURE: 3369000 -68.1763 -63.369 -78.9404 -63.3702 -425.072 8.97641 -78.9401 8.97607 -238.587 GPRESSURE: 3369000 -6.58345 -78.962 -103.645 -59.2325 -432.143 65.7966 6.45043 -41.7052 -197.216 PRESSAVG: 3369000 -9.52878 18.6791 16.9757 18.6791 -4.10791 6.40544 16.9757 6.40544 16.0599 GPRESSAVG: 3369000 -9.41509 18.433 16.3983 18.4798 -4.15985 6.44196 16.8884 6.14233 16.1107 TIMING: 3369000 CPU: 8811.63, 0.00257572/step Wall: 8811.63, 0.00257572/step, 4.74433 hours remaining, 205.035156 MB of memory in use. ENERGY: 3369000 617.5788 1867.9919 1856.1290 106.4325 -212816.8516 17947.6537 0.0000 0.0000 34659.9186 -155761.1471 300.0536 -190421.0657 -155655.5994 299.5205 -243.9452 -211.9811 563443.3053 0.8077 0.8452 PRESSURE: 3370000 -254.602 118.69 147.584 118.691 28.1856 -20.4976 147.585 -20.4973 -67.7502 GPRESSURE: 3370000 -236.946 67.9593 119.085 214.854 72.9041 -3.12601 113.619 -158.118 -37.1945 PRESSAVG: 3370000 14.0553 6.77441 5.17154 6.7744 11.2123 -32.3351 5.17154 -32.3351 -28.8151 GPRESSAVG: 3370000 13.9582 7.01342 5.16265 7.01199 11.3339 -32.2922 5.35577 -32.9303 -28.8518 TIMING: 3370000 CPU: 8814.19, 0.00255756/step Wall: 8814.19, 0.00255756/step, 4.71017 hours remaining, 205.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370000 644.8139 1912.8664 1829.0748 98.9752 -212835.8155 17992.8627 0.0000 0.0000 34479.4398 -155877.7826 298.4912 -190357.2224 -155788.4325 299.0470 -98.0555 -67.0789 560978.5307 -1.1825 -1.1866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3370000 WRITING COORDINATES TO RESTART FILE AT STEP 3370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3371000 -8.7577 -17.1686 -39.0756 -17.1677 -247.11 -52.1083 -39.0751 -52.1078 -149.846 GPRESSURE: 3371000 -0.360664 -54.261 -81.0503 -9.16569 -193.623 -56.2064 -28.84 -126.604 -119.838 PRESSAVG: 3371000 11.0429 -6.98977 -8.48825 -6.98975 13.205 -15.5186 -8.48824 -15.5186 4.52891 GPRESSAVG: 3371000 11.1491 -7.14199 -8.2617 -7.20654 12.8611 -15.8156 -8.68387 -14.6799 4.68274 TIMING: 3371000 CPU: 8816.8, 0.00261766/step Wall: 8816.8, 0.00261766/step, 4.82012 hours remaining, 205.035156 MB of memory in use. ENERGY: 3371000 639.4284 1876.5215 1831.5778 113.2146 -212869.6904 18030.8494 0.0000 0.0000 34507.0567 -155871.0419 298.7302 -190378.0987 -155782.9999 299.3132 -135.2376 -104.6075 561683.1604 9.5923 9.5643 PRESSURE: 3372000 -70.9066 -9.62676 -95.6004 -9.62551 -282.164 -88.0146 -95.6004 -88.0136 -122.28 GPRESSURE: 3372000 -62.5133 17.3546 -41.9417 -17.9891 -268.64 -63.1773 -66.6387 -158.354 -33.3321 PRESSAVG: 3372000 -33.4053 -4.22278 5.50653 -4.22276 5.96601 7.54411 5.50651 7.54408 13.3703 GPRESSAVG: 3372000 -33.4855 -4.10429 5.96285 -3.93424 5.79766 8.08047 5.55766 6.90318 13.3931 TIMING: 3372000 CPU: 8819.38, 0.00257374/step Wall: 8819.38, 0.00257374/step, 4.73855 hours remaining, 205.035156 MB of memory in use. ENERGY: 3372000 641.0978 1867.8611 1816.7035 104.8606 -212990.8796 17975.7144 0.0000 0.0000 34766.6069 -155818.0353 300.9772 -190584.6422 -155722.8118 299.1969 -158.4503 -121.4953 563819.0235 -4.6896 -4.7649 LDB: ============= START OF LOAD BALANCING ============== 8823.4 LDB: ============== END OF LOAD BALANCING =============== 8823.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8823.4 LDB: ============= START OF LOAD BALANCING ============== 8823.66 LDB: Largest compute 5796 load 0.021836 is 18.3% of average load 0.119634 LDB: Average compute 0.001367 is 1.1% of average load 0.119634 LDB: TIME 8823.66 LOAD: AVG 0.119634 MAX 0.166814 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.895 MB LDB: TIME 8823.66 LOAD: AVG 0.119634 MAX 0.166814 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: TIME 8823.66 LOAD: AVG 0.119634 MAX 0.166814 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8823.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8823.67 PRESSURE: 3373000 -270.447 132.64 21.4595 132.639 -170.739 1.64956 21.4601 1.64949 -145.626 GPRESSURE: 3373000 -276.784 53.7496 10.9762 160.141 -132.227 10.1633 -35.4811 -45.1854 -81.92 PRESSAVG: 3373000 -6.16319 37.5893 -0.89355 37.5893 8.08011 -20.8931 -0.893511 -20.8931 4.92807 GPRESSAVG: 3373000 -5.8564 37.4714 -1.04992 37.524 8.25982 -21.1034 -1.04126 -20.4457 4.75938 TIMING: 3373000 CPU: 8821.95, 0.00257764/step Wall: 8821.95, 0.00257764/step, 4.745 hours remaining, 206.441406 MB of memory in use. ENERGY: 3373000 631.1573 1892.2653 1822.6227 94.4359 -212493.4430 17920.5379 0.0000 0.0000 34371.8799 -155760.5439 297.5600 -190132.4238 -155660.9346 299.2623 -195.6042 -163.6438 563497.4573 2.2817 2.3876 PRESSURE: 3374000 -9.37971 45.5504 111.272 45.5506 187.756 39.4519 111.271 39.4514 -253.314 GPRESSURE: 3374000 30.0925 67.7247 111.286 130.462 233.605 -9.05701 80.0815 47.6489 -245.607 PRESSAVG: 3374000 19.9757 14.7205 3.05824 14.7205 -14.847 -22.9975 3.05825 -22.9975 11.0205 GPRESSAVG: 3374000 19.9499 14.993 3.10588 14.792 -14.9406 -23.065 3.69976 -23.3303 10.9628 TIMING: 3374000 CPU: 8824.52, 0.00256249/step Wall: 8824.52, 0.00256249/step, 4.7164 hours remaining, 206.644531 MB of memory in use. ENERGY: 3374000 650.4091 1884.4906 1832.5196 107.5752 -212852.7073 18164.8496 0.0000 0.0000 34588.9782 -155623.8850 299.4394 -190212.8632 -155533.0433 299.4253 -24.9792 6.0302 561646.6301 5.3831 5.3240 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3375000 WRITING COORDINATES TO RESTART FILE AT STEP 3375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3375000 -0.630904 -129.028 -115.765 -129.028 -110.692 -63.016 -115.765 -63.0156 63.5867 GPRESSURE: 3375000 6.36653 -123.309 2.67505 -134.979 -45.9076 31.8665 -145.021 -36.3222 88.2739 PRESSAVG: 3375000 33.0156 37.0983 2.64884 37.0983 -9.27486 -23.1904 2.64884 -23.1905 -31.8304 GPRESSAVG: 3375000 32.5804 36.5901 2.57463 36.7943 -9.14885 -23.0229 2.25519 -22.9772 -31.3793 TIMING: 3375000 CPU: 8827.12, 0.002605/step Wall: 8827.12, 0.002605/step, 4.79393 hours remaining, 206.886719 MB of memory in use. ENERGY: 3375000 656.4923 1826.8805 1839.9443 115.3403 -213168.5090 18185.0307 0.0000 0.0000 34668.8884 -155875.9325 300.1312 -190544.8209 -155781.7236 299.3017 -15.9121 16.2443 563414.0504 -2.6966 -2.6492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3375000 PRESSURE: 3376000 -211.947 87.6183 33.6056 87.6181 -12.7757 -21.4372 33.6054 -21.4359 -27.7296 GPRESSURE: 3376000 -142.267 135.046 51.7233 68.8282 -40.7263 3.4709 20.5053 -16.1798 35.4914 PRESSAVG: 3376000 28.4571 3.99492 -16.6454 3.99494 -8.00065 -23.2105 -16.6454 -23.2106 -20.2784 GPRESSAVG: 3376000 28.8254 4.06582 -16.3654 4.06921 -8.1094 -23.4473 -17.1767 -23.2032 -20.6593 TIMING: 3376000 CPU: 8829.69, 0.00256268/step Wall: 8829.69, 0.00256268/step, 4.71533 hours remaining, 206.886719 MB of memory in use. ENERGY: 3376000 609.9802 1898.0597 1833.6284 113.0785 -213020.3624 18072.8631 0.0000 0.0000 34516.1119 -155976.6406 298.8086 -190492.7525 -155874.3334 298.6454 -84.1507 -49.1673 562394.3329 0.0593 0.0189 LDB: ============= START OF LOAD BALANCING ============== 8833.7 LDB: ============== END OF LOAD BALANCING =============== 8833.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8833.7 LDB: ============= START OF LOAD BALANCING ============== 8833.96 LDB: Largest compute 5796 load 0.022129 is 18.5% of average load 0.119580 LDB: Average compute 0.001360 is 1.1% of average load 0.119580 LDB: TIME 8833.96 LOAD: AVG 0.11958 MAX 0.166392 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.48 MB LDB: TIME 8833.96 LOAD: AVG 0.11958 MAX 0.166392 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.719 MB LDB: TIME 8833.96 LOAD: AVG 0.11958 MAX 0.166392 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.719 MB LDB: ============== END OF LOAD BALANCING =============== 8833.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8833.97 PRESSURE: 3377000 -123.212 -80.677 126.927 -80.6777 56.0189 256.42 126.928 256.421 15.7551 GPRESSURE: 3377000 -42.9883 -132.435 137.791 -9.5199 95.0205 222.219 108.933 302.429 5.69757 PRESSAVG: 3377000 -19.6962 12.1986 17.7958 12.1986 0.687598 10.6706 17.7958 10.6706 9.16868 GPRESSAVG: 3377000 -20.1682 12.5789 17.0979 12.2869 0.849316 10.8372 18.4849 10.3832 9.50928 TIMING: 3377000 CPU: 8832.26, 0.00257037/step Wall: 8832.26, 0.00257037/step, 4.72877 hours remaining, 206.011719 MB of memory in use. ENERGY: 3377000 614.3383 1860.6180 1836.4352 113.5876 -212776.3403 18006.2065 0.0000 0.0000 34611.0866 -155734.0681 299.6308 -190345.1547 -155644.9872 298.9005 -17.1460 19.2432 560697.9661 -3.2800 -3.2699 PRESSURE: 3378000 98.6675 -173.368 51.5048 -173.368 -203.109 -8.71385 51.5042 -8.714 -173.469 GPRESSURE: 3378000 126.391 -224.421 110.479 -125.411 -172.081 -21.7376 41.3235 -65.2831 -118.357 PRESSAVG: 3378000 -12.6529 30.0268 -19.693 30.0268 8.37331 -9.10926 -19.693 -9.10927 12.8263 GPRESSAVG: 3378000 -12.494 29.9521 -19.7973 29.8029 8.42533 -9.43834 -19.7235 -8.91458 12.3947 TIMING: 3378000 CPU: 8834.82, 0.002563/step Wall: 8834.82, 0.002563/step, 4.71449 hours remaining, 206.296875 MB of memory in use. ENERGY: 3378000 628.3437 1868.3719 1839.0280 107.2712 -212744.3008 18118.0388 0.0000 0.0000 34558.7460 -155624.5011 299.1777 -190183.2471 -155531.1609 298.8294 -92.6368 -54.6823 562007.9871 2.8489 2.7753 PRESSURE: 3379000 64.2991 -45.6384 87.2651 -45.6388 -171.423 -75.0014 87.2656 -75.0011 -35.7163 GPRESSURE: 3379000 119.377 21.643 135.193 -22.6115 -159.845 1.34775 92.0048 20.4382 -29.7364 PRESSAVG: 3379000 8.33557 -8.84045 -8.97764 -8.84041 9.86318 3.07047 -8.9776 3.07052 -11.4158 GPRESSAVG: 3379000 8.28797 -8.68202 -8.8723 -8.88419 9.42596 3.5072 -9.09608 3.45947 -11.2192 TIMING: 3379000 CPU: 8837.38, 0.00256222/step Wall: 8837.38, 0.00256222/step, 4.71235 hours remaining, 206.296875 MB of memory in use. ENERGY: 3379000 641.2291 1866.7564 1821.0463 115.1690 -213242.1061 18183.7128 0.0000 0.0000 34742.4960 -155871.6965 300.7685 -190614.1925 -155775.9817 298.7778 -47.6132 -23.4015 562496.1818 2.2610 2.1649 PRESSURE: 3380000 -127.768 106.764 66.8196 106.763 -126.509 68.1857 66.8201 68.186 -82.4386 GPRESSURE: 3380000 -121.747 117.293 105.677 79.3569 -96.9785 -71.059 64.593 138.734 -22.7717 PRESSAVG: 3380000 -7.26453 2.86018 20.5125 2.86019 -8.6982 -12.1965 20.5126 -12.1966 17.0197 GPRESSAVG: 3380000 -7.43785 2.78953 20.5706 2.97311 -8.75172 -12.7478 20.5609 -12.3596 17.2432 TIMING: 3380000 CPU: 8839.94, 0.00256392/step Wall: 8839.94, 0.00256392/step, 4.71477 hours remaining, 206.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380000 652.8398 1881.5094 1848.3339 97.4467 -213091.6274 17984.0236 0.0000 0.0000 34463.6763 -156163.7977 298.3547 -190627.4740 -156065.2826 298.4626 -112.2387 -80.4991 560927.7608 0.3523 0.3512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3380000 WRITING COORDINATES TO RESTART FILE AT STEP 3380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8845.39 LDB: ============== END OF LOAD BALANCING =============== 8845.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8845.4 LDB: ============= START OF LOAD BALANCING ============== 8845.65 LDB: Largest compute 5796 load 0.023364 is 19.5% of average load 0.119626 LDB: Average compute 0.001366 is 1.1% of average load 0.119626 LDB: TIME 8845.66 LOAD: AVG 0.119626 MAX 0.166773 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 8845.66 LOAD: AVG 0.119626 MAX 0.166773 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: TIME 8845.66 LOAD: AVG 0.119626 MAX 0.166773 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8845.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 8845.66 Info: useSync: 0 useProxySync: 0 PRESSURE: 3381000 67.4206 -264.966 -23.0508 -264.967 -98.2486 -1.24769 -23.051 -1.24938 -1.60232 GPRESSURE: 3381000 110.661 -160.875 13.8008 -266.112 -41.0536 65.7056 -80.6787 -12.3461 -13.571 PRESSAVG: 3381000 -1.5303 -26.3068 -9.18955 -26.3068 29.962 -11.524 -9.18954 -11.524 -48.2812 GPRESSAVG: 3381000 -1.74768 -25.8446 -9.36201 -26.4336 30.1706 -11.2894 -9.11671 -11.9142 -48.3996 TIMING: 3381000 CPU: 8843.96, 0.00401788/step Wall: 8843.96, 0.00401788/step, 7.38732 hours remaining, 204.078125 MB of memory in use. ENERGY: 3381000 621.2661 1936.0947 1842.6192 100.5588 -213103.7669 18033.0522 0.0000 0.0000 34532.3255 -156037.8505 298.9490 -190570.1760 -155935.4060 298.5103 -10.8101 18.6789 560632.6914 -6.6165 -6.6589 PRESSURE: 3382000 172.316 35.4486 -28.9685 35.4491 -122.906 33.4044 -28.9683 33.4047 -15.0172 GPRESSURE: 3382000 248.821 49.814 25.3175 98.6578 -191.998 -9.82012 -10.0965 59.9157 75.229 PRESSAVG: 3382000 12.6802 27.4248 12.4933 27.4248 -2.39386 -6.63249 12.4933 -6.63244 -3.36129 GPRESSAVG: 3382000 13.0866 27.1133 12.5896 27.5046 -2.65894 -6.80667 12.9472 -6.28257 -3.46425 TIMING: 3382000 CPU: 8846.53, 0.00256745/step Wall: 8846.53, 0.00256745/step, 4.71983 hours remaining, 204.078125 MB of memory in use. ENERGY: 3382000 633.3552 1911.9855 1803.6444 96.4595 -212952.8904 18218.6659 0.0000 0.0000 34592.9184 -155695.8615 299.4736 -190288.7799 -155600.7911 298.5895 11.4642 44.0173 563057.3797 2.3084 2.3211 PRESSURE: 3383000 -316 -106.931 -38.5155 -106.932 -193.306 -29.5619 -38.516 -29.5608 -230.684 GPRESSURE: 3383000 -344.226 14.2241 19.9698 -181.233 -103.707 -48.3927 -2.38697 -0.0298042 -186.234 PRESSAVG: 3383000 4.80306 0.393711 -1.14612 0.393706 -36.1704 12.0452 -1.1461 12.0452 14.5416 GPRESSAVG: 3383000 4.59772 0.437718 -1.30907 0.705466 -35.9209 12.0156 -1.02325 12.0902 14.4432 TIMING: 3383000 CPU: 8849.09, 0.00255924/step Wall: 8849.09, 0.00255924/step, 4.70402 hours remaining, 204.078125 MB of memory in use. ENERGY: 3383000 656.7244 1903.0335 1807.6727 114.2184 -212423.3937 17788.8235 0.0000 0.0000 34662.5087 -155490.4125 300.0760 -190152.9211 -155391.3449 299.4481 -246.6632 -211.3889 561821.7878 -5.6086 -5.6267 PRESSURE: 3384000 -39.5604 -23.9337 79.1553 -23.9321 131.378 33.1812 79.156 33.1821 267.681 GPRESSURE: 3384000 30.8672 -19.8551 12.9223 -9.29607 98.3845 81.355 156.618 73.9203 324.952 PRESSAVG: 3384000 0.285247 -39.9233 -8.67103 -39.9233 -42.1115 9.71175 -8.67102 9.71176 25.9903 GPRESSAVG: 3384000 0.396527 -39.3606 -8.32693 -40.5224 -42.3319 9.77724 -8.69899 9.61636 25.9573 TIMING: 3384000 CPU: 8851.64, 0.00255389/step Wall: 8851.64, 0.00255389/step, 4.69349 hours remaining, 204.078125 MB of memory in use. ENERGY: 3384000 608.9496 1934.4969 1806.9222 107.3887 -213326.8584 18531.9838 0.0000 0.0000 34540.1177 -155796.9994 299.0165 -190337.1171 -155697.6847 299.1627 119.8326 151.4014 561862.5352 -5.2786 -5.3260 LDB: ============= START OF LOAD BALANCING ============== 8855.66 LDB: ============== END OF LOAD BALANCING =============== 8855.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8855.66 LDB: ============= START OF LOAD BALANCING ============== 8855.92 LDB: Largest compute 5786 load 0.022365 is 18.7% of average load 0.119628 LDB: Average compute 0.001374 is 1.1% of average load 0.119628 LDB: TIME 8855.92 LOAD: AVG 0.119628 MAX 0.162953 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 8855.92 LOAD: AVG 0.119628 MAX 0.162953 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 8855.92 LOAD: AVG 0.119628 MAX 0.162953 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: ============== END OF LOAD BALANCING =============== 8855.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8855.93 PRESSURE: 3385000 -65.3579 -51.1781 -21.8284 -51.1779 75.2807 133.081 -21.8293 133.079 152.322 GPRESSURE: 3385000 -13.817 8.56463 -69.4292 -5.35277 130.553 189.458 55.7198 156.462 149.365 PRESSAVG: 3385000 -17.6018 -9.59524 -19.9257 -9.59525 22.7581 27.5661 -19.9257 27.5661 1.12457 GPRESSAVG: 3385000 -17.7495 -9.71246 -20.0636 -9.11689 22.9245 27.768 -19.881 27.6037 1.36313 TIMING: 3385000 CPU: 8854.22, 0.00257635/step Wall: 8854.22, 0.00257635/step, 4.73405 hours remaining, 205.363281 MB of memory in use. ENERGY: 3385000 628.5884 1888.6572 1812.0285 102.9672 -213170.0810 18232.3339 0.0000 0.0000 34684.6678 -155820.8380 300.2678 -190505.5059 -155724.6230 298.7099 54.0816 88.7002 562568.8487 2.0936 2.1794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3385000 WRITING COORDINATES TO RESTART FILE AT STEP 3385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3386000 206.143 26.3779 -131.82 26.3787 156.879 27.9204 -131.82 27.9212 155.964 GPRESSURE: 3386000 243.152 3.63218 -100.586 112.696 195.156 -15.585 -114.224 99.2718 178.661 PRESSAVG: 3386000 6.30207 15.0485 -10.2649 15.0485 0.415113 -14.695 -10.2649 -14.695 -0.366698 GPRESSAVG: 3386000 6.55959 14.6409 -9.89934 15.0299 0.585965 -14.2948 -10.1784 -15.1135 -0.693138 TIMING: 3386000 CPU: 8856.85, 0.00262734/step Wall: 8856.85, 0.00262734/step, 4.82701 hours remaining, 205.605469 MB of memory in use. ENERGY: 3386000 605.4686 1985.3808 1829.5557 115.8994 -213536.4389 18351.6696 0.0000 0.0000 34670.4130 -155978.0517 300.1444 -190648.4647 -155884.5350 299.1136 172.9951 205.6562 560636.4453 2.1168 2.1508 PRESSURE: 3387000 -91.7621 -9.90564 0.87805 -9.90624 74.1272 -86.7363 0.877763 -86.7371 -302.512 GPRESSURE: 3387000 -135.802 -62.2089 -42.978 74.8082 121.39 -133.522 -38.6602 -11.0388 -211.13 PRESSAVG: 3387000 -15.8193 -2.59854 -9.3925 -2.59853 29.1842 -23.3533 -9.39247 -23.3533 5.82958 GPRESSAVG: 3387000 -15.9402 -2.4829 -9.58694 -2.47271 28.9529 -23.6241 -9.28465 -23.0445 6.06398 TIMING: 3387000 CPU: 8859.4, 0.00255322/step Wall: 8859.4, 0.00255322/step, 4.69012 hours remaining, 205.605469 MB of memory in use. ENERGY: 3387000 680.4697 1901.7479 1830.3710 104.6367 -212651.1554 17886.6146 0.0000 0.0000 34564.9627 -155682.3528 299.2315 -190247.3155 -155583.2820 299.1068 -106.7156 -75.1805 560066.7066 6.3982 6.3589 PRESSURE: 3388000 16.3288 -101.844 -140.28 -101.844 -214.593 -66.0162 -140.281 -66.0149 -119.784 GPRESSURE: 3388000 43.6093 -116.395 -134.147 -105.002 -193.32 -72.1954 -120.402 -45.8342 -80.3176 PRESSAVG: 3388000 28.4657 -17.3307 7.55825 -17.3308 -9.97971 8.28996 7.5582 8.28995 -19.905 GPRESSAVG: 3388000 28.6516 -17.0432 7.82763 -17.1631 -9.77786 8.14403 7.537 8.48428 -20.1541 TIMING: 3388000 CPU: 8861.96, 0.00256275/step Wall: 8861.96, 0.00256275/step, 4.70692 hours remaining, 205.605469 MB of memory in use. ENERGY: 3388000 642.5046 1879.5361 1839.3533 99.7157 -213089.0830 18143.7241 0.0000 0.0000 34498.5531 -155985.6961 298.6566 -190484.2492 -155901.5228 298.6792 -106.0158 -76.6760 563844.5481 -0.4730 -0.4268 LDB: ============= START OF LOAD BALANCING ============== 8865.98 LDB: ============== END OF LOAD BALANCING =============== 8865.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8865.98 LDB: ============= START OF LOAD BALANCING ============== 8866.24 LDB: Largest compute 5786 load 0.022882 is 19.1% of average load 0.119652 LDB: Average compute 0.001366 is 1.1% of average load 0.119652 LDB: TIME 8866.25 LOAD: AVG 0.119652 MAX 0.16621 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.562 MB LDB: TIME 8866.25 LOAD: AVG 0.119652 MAX 0.16621 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.562 MB LDB: TIME 8866.25 LOAD: AVG 0.119652 MAX 0.16621 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.562 MB LDB: ============== END OF LOAD BALANCING =============== 8866.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8866.25 PRESSURE: 3389000 -36.5485 -105.031 187.331 -105.031 114.462 72.75 187.331 72.7484 217.399 GPRESSURE: 3389000 -43.6583 -82.9508 200.42 -41.5059 171.243 45.741 143.621 176.541 260.666 PRESSAVG: 3389000 -21.4901 -27.1053 19.2613 -27.1054 -34.2951 2.71869 19.2613 2.7187 50.2876 GPRESSAVG: 3389000 -21.1787 -27.6063 19.3426 -26.7295 -34.4364 2.61152 19.1877 2.96288 50.4453 TIMING: 3389000 CPU: 8864.54, 0.00258156/step Wall: 8864.54, 0.00258156/step, 4.74075 hours remaining, 205.871094 MB of memory in use. ENERGY: 3389000 647.0121 1914.3098 1852.6656 112.4591 -213385.7235 18404.9341 0.0000 0.0000 34575.9766 -155878.3662 299.3269 -190454.3428 -155780.2248 298.7751 98.4373 129.4169 561283.3900 -1.8325 -1.7233 PRESSURE: 3390000 -251.93 27.9197 -148.119 27.9195 -229.117 19.2971 -148.121 19.2971 33.6155 GPRESSURE: 3390000 -232.944 38.9264 -152.197 -17.169 -191.392 -69.0919 -77.9871 31.5917 75.7895 PRESSAVG: 3390000 -9.28685 -16.1399 -6.33918 -16.14 -3.11675 1.18914 -6.33916 1.18919 42.0647 GPRESSAVG: 3390000 -9.3642 -15.9619 -6.66 -16.522 -3.27298 1.41651 -6.15134 0.80306 42.0681 TIMING: 3390000 CPU: 8867.11, 0.00256092/step Wall: 8867.11, 0.00256092/step, 4.70213 hours remaining, 206.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390000 632.5841 1907.2905 1828.8969 116.9825 -213050.6755 18123.7568 0.0000 0.0000 34442.4463 -155998.7183 298.1709 -190441.1646 -155896.7085 298.1908 -149.1439 -116.1821 563524.4453 9.8870 9.8103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3390000 WRITING COORDINATES TO RESTART FILE AT STEP 3390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3391000 6.96191 33.7196 77.2183 33.7192 -17.9642 80.7791 77.2188 80.7803 114.651 GPRESSURE: 3391000 96.847 65.666 113.79 73.8851 -6.48566 16.0081 39.898 88.0655 116.39 PRESSAVG: 3391000 -11.3879 28.1694 10.7515 28.1694 -28.3169 -23.4734 10.7514 -23.4734 53.2858 GPRESSAVG: 3391000 -11.447 27.9864 10.4783 28.0699 -28.3989 -23.7797 11.1445 -23.9046 53.1375 TIMING: 3391000 CPU: 8869.7, 0.00259158/step Wall: 8869.7, 0.00259158/step, 4.7577 hours remaining, 206.199219 MB of memory in use. ENERGY: 3391000 622.4067 1890.2838 1840.9001 106.8795 -212958.6639 18067.8293 0.0000 0.0000 34693.1450 -155737.2195 300.3412 -190430.3645 -155634.3477 298.2788 34.5496 68.9170 560896.0269 4.5270 4.4306 PRESSURE: 3392000 -68.8662 -38.8963 -25.5774 -38.8963 -12.0482 131.519 -25.5774 131.519 -89.4565 GPRESSURE: 3392000 -25.8279 79.0195 12.9908 -66.2258 15.4149 215.549 -57.5439 22.9048 -62.5125 PRESSAVG: 3392000 -8.69349 -13.4311 -1.10215 -13.4311 9.25264 -41.7536 -1.10218 -41.7536 -0.558188 GPRESSAVG: 3392000 -8.75412 -13.2245 -0.927871 -13.4054 9.16902 -41.5687 -1.81793 -41.6725 -0.389255 TIMING: 3392000 CPU: 8872.26, 0.0025588/step Wall: 8872.26, 0.0025588/step, 4.69682 hours remaining, 206.199219 MB of memory in use. ENERGY: 3392000 642.7726 1856.7883 1837.4518 123.0955 -212661.7504 18100.9130 0.0000 0.0000 34581.4885 -155519.2408 299.3746 -190100.7292 -155426.1321 299.0974 -56.7903 -24.3085 563131.6215 0.0003 0.0085 LDB: ============= START OF LOAD BALANCING ============== 8876.28 LDB: ============== END OF LOAD BALANCING =============== 8876.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8876.28 LDB: ============= START OF LOAD BALANCING ============== 8876.53 LDB: Largest compute 5796 load 0.023033 is 19.3% of average load 0.119624 LDB: Average compute 0.001361 is 1.1% of average load 0.119624 LDB: TIME 8876.54 LOAD: AVG 0.119624 MAX 0.16705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 8876.54 LOAD: AVG 0.119624 MAX 0.16705 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: TIME 8876.54 LOAD: AVG 0.119624 MAX 0.16705 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8876.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8876.55 PRESSURE: 3393000 130.703 91.0353 127.05 91.0352 155.425 -81.2863 127.048 -81.286 88.3308 GPRESSURE: 3393000 163.206 98.8634 52.249 88.5539 134.618 -94.2274 126.773 -126.954 179.445 PRESSAVG: 3393000 -4.33363 4.41151 3.99269 4.41147 28.9571 -8.93478 3.99268 -8.93478 -19.2382 GPRESSAVG: 3393000 -4.5963 4.36085 4.08243 4.33353 29.1975 -8.7335 4.00116 -8.92584 -19.3154 TIMING: 3393000 CPU: 8874.84, 0.00257986/step Wall: 8874.84, 0.00257986/step, 4.73475 hours remaining, 205.101562 MB of memory in use. ENERGY: 3393000 652.5240 2005.9279 1823.1901 105.4719 -212829.7485 18232.5475 0.0000 0.0000 34512.0127 -155498.0744 298.7731 -190010.0871 -155410.1147 299.6160 124.8197 159.0897 561457.4904 1.7951 1.7620 PRESSURE: 3394000 -116.348 107.185 -73.5972 107.185 -146.464 -63.1587 -73.5979 -63.1579 -158.336 GPRESSURE: 3394000 -30.9559 93.5215 -112.354 21.4836 -93.1628 -34.817 -69.5281 -11.6349 -184.029 PRESSAVG: 3394000 10.6348 49.8194 -43.4234 49.8193 3.64957 -25.4689 -43.4233 -25.4689 -25.3629 GPRESSAVG: 3394000 10.8495 49.7644 -43.7556 50.0858 3.8015 -26.1965 -43.2352 -25.1613 -25.52 TIMING: 3394000 CPU: 8877.4, 0.00256111/step Wall: 8877.4, 0.00256111/step, 4.69964 hours remaining, 205.160156 MB of memory in use. ENERGY: 3394000 624.3949 1946.2658 1835.0126 115.6151 -212824.8292 18060.7943 0.0000 0.0000 34619.0388 -155623.7078 299.6997 -190242.7466 -155526.7729 299.1018 -140.3827 -102.7158 564458.1559 -3.6929 -3.6230 PRESSURE: 3395000 102.073 56.063 -61.391 56.0627 -126.628 26.7624 -61.3917 26.7613 -187.95 GPRESSURE: 3395000 98.9624 118.518 -152.488 38.6901 -65.1126 36.7116 51.4012 -35.4035 -154.2 PRESSAVG: 3395000 -11.2531 19.529 -4.87381 19.529 -23.6926 25.0741 -4.87378 25.0741 36.1175 GPRESSAVG: 3395000 -11.2518 19.589 -4.81066 19.22 -23.7951 25.4443 -4.47993 24.8225 36.1729 TIMING: 3395000 CPU: 8879.97, 0.00257117/step Wall: 8879.97, 0.00257117/step, 4.71738 hours remaining, 205.199219 MB of memory in use. ENERGY: 3395000 641.9668 1936.8050 1844.3553 112.6138 -212761.4512 18181.3170 0.0000 0.0000 34538.7209 -155505.6724 299.0044 -190044.3933 -155416.5799 300.0993 -70.8353 -40.1167 564064.8702 0.3906 0.3753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3395000 WRITING COORDINATES TO RESTART FILE AT STEP 3395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3396000 282.213 -27.6839 64.968 -27.684 13.9072 35.9912 64.9684 35.9909 -124.98 GPRESSURE: 3396000 273.579 -41.0235 12.9183 -71.0821 51.5021 92.1987 -42.6492 -61.4384 -51.1878 PRESSAVG: 3396000 19.6397 36.7932 -31.5729 36.7931 -16.2129 38.8523 -31.5729 38.8523 -25.3128 GPRESSAVG: 3396000 19.8033 37.0139 -31.3547 36.8856 -16.1332 38.6117 -32.5671 38.8037 -25.4657 TIMING: 3396000 CPU: 8882.56, 0.0025883/step Wall: 8882.56, 0.0025883/step, 4.7481 hours remaining, 205.199219 MB of memory in use. ENERGY: 3396000 644.7006 1929.7905 1830.1125 107.3868 -212808.7955 18200.1278 0.0000 0.0000 34575.8991 -155520.7783 299.3262 -190096.6774 -155422.2902 300.2683 57.0465 91.2978 562772.7982 -7.2953 -7.2652 LDB: ============= START OF LOAD BALANCING ============== 8886.57 LDB: ============== END OF LOAD BALANCING =============== 8886.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8886.58 LDB: ============= START OF LOAD BALANCING ============== 8886.83 LDB: Largest compute 5786 load 0.023796 is 19.9% of average load 0.119687 LDB: Average compute 0.001362 is 1.1% of average load 0.119687 LDB: TIME 8886.84 LOAD: AVG 0.119687 MAX 0.166237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 8886.84 LOAD: AVG 0.119687 MAX 0.166237 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 8886.84 LOAD: AVG 0.119687 MAX 0.166237 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8886.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8886.84 PRESSURE: 3397000 255.825 -119.709 -131.051 -119.709 125.022 -16.5481 -131.052 -16.5479 136.374 GPRESSURE: 3397000 354.259 -132.94 -95.2799 -66.5141 160.895 -18.1057 -110.681 41.2318 99.5602 PRESSAVG: 3397000 3.56448 6.89867 -4.35496 6.89864 9.47603 1.37606 -4.35495 1.3761 -16.3909 GPRESSAVG: 3397000 3.33896 6.91875 -4.45482 7.19807 9.93284 1.10492 -3.99468 1.13051 -16.4289 TIMING: 3397000 CPU: 8885.13, 0.0025758/step Wall: 8885.13, 0.0025758/step, 4.72444 hours remaining, 205.984375 MB of memory in use. ENERGY: 3397000 664.2449 1863.2703 1848.0934 119.3083 -212986.4885 18438.9271 0.0000 0.0000 34758.0868 -155294.5578 300.9034 -190052.6446 -155200.9170 300.2766 172.4068 204.9046 561598.6098 -1.1168 -1.0524 PRESSURE: 3398000 32.8623 -69.1672 -120.864 -69.1682 -32.6244 -33.8879 -120.864 -33.8879 -112.238 GPRESSURE: 3398000 4.08851 -126.033 -144.016 -28.8589 43.542 18.0581 -155.184 -140.231 -80.0829 PRESSAVG: 3398000 -5.2404 -14.8873 -35.0002 -14.8873 -0.0286024 15.3605 -35.0001 15.3605 8.27208 GPRESSAVG: 3398000 -5.18362 -14.8778 -35.1428 -15.0169 -0.252924 15.435 -35.1891 15.6104 8.50436 TIMING: 3398000 CPU: 8887.7, 0.002565/step Wall: 8887.7, 0.002565/step, 4.70392 hours remaining, 206.066406 MB of memory in use. ENERGY: 3398000 645.6378 1895.9333 1811.5490 112.0188 -212644.5304 18016.1867 0.0000 0.0000 34617.3791 -155545.8257 299.6853 -190163.2048 -155453.7490 299.8121 -37.3332 -10.8175 562619.3575 1.0010 1.0226 PRESSURE: 3399000 -115.065 55.7312 71.2935 55.7316 -97.6249 262.081 71.2928 262.079 24.8614 GPRESSURE: 3399000 -28.5383 29.1772 103.4 71.335 -70.3046 235.751 70.9966 225.571 10.8648 PRESSAVG: 3399000 -13.2019 0.0511302 15.762 0.0511445 32.3114 5.71242 15.7621 5.71244 -11.052 GPRESSAVG: 3399000 -13.2666 -0.0911382 15.3471 0.17306 32.6994 5.37629 15.8399 6.03099 -11.1079 TIMING: 3399000 CPU: 8890.26, 0.00256398/step Wall: 8890.26, 0.00256398/step, 4.70133 hours remaining, 206.066406 MB of memory in use. ENERGY: 3399000 657.0453 1987.9541 1813.2543 109.9543 -212907.5548 18061.9022 0.0000 0.0000 34453.3108 -155824.1337 298.2650 -190277.4445 -155729.6892 299.2895 -62.6095 -29.3261 561273.4340 2.6858 2.7750 PRESSURE: 3400000 -256.859 6.69974 86.592 6.70044 -377.21 48.5037 86.5918 48.5048 35.8987 GPRESSURE: 3400000 -254.511 56.6484 98.3881 -10.557 -318.283 63.4021 65.7837 23.1168 64.4904 PRESSAVG: 3400000 -29.1071 19.5003 6.28447 19.5003 19.6463 16.9871 6.28443 16.9871 22.7778 GPRESSAVG: 3400000 -29.2401 19.7512 6.78298 19.2473 19.778 16.8127 5.90122 16.7769 22.7942 TIMING: 3400000 CPU: 8892.83, 0.0025664/step Wall: 8892.83, 0.0025664/step, 4.70506 hours remaining, 206.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400000 659.8657 1898.7968 1821.6584 102.5020 -213070.3083 18215.2147 0.0000 0.0000 34488.4981 -155883.7726 298.5696 -190372.2706 -155786.0138 298.7197 -199.3901 -169.4345 562111.5326 4.4390 4.4440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3400000 WRITING COORDINATES TO RESTART FILE AT STEP 3400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8896.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8896.9 LDB: =============== DONE WITH MIGRATION ================ 8896.9 LDB: ============= START OF LOAD BALANCING ============== 8897.16 LDB: Largest compute 5786 load 0.023588 is 19.7% of average load 0.119596 LDB: Average compute 0.001359 is 1.1% of average load 0.119596 LDB: TIME 8897.16 LOAD: AVG 0.119596 MAX 0.162849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 8897.16 LOAD: AVG 0.119596 MAX 0.162849 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.781 MB LDB: TIME 8897.16 LOAD: AVG 0.119596 MAX 0.162849 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8897.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 8897.17 Info: useSync: 0 useProxySync: 0 PRESSURE: 3401000 -265.437 54.272 2.22143 54.2725 10.354 -36.9491 2.22099 -36.9519 -336.079 GPRESSURE: 3401000 -252.037 113.118 -10.2486 -30.87 73.9769 -67.5823 5.18345 -44.3415 -320.84 PRESSAVG: 3401000 -15.6515 3.51967 8.99134 3.51963 48.3742 -9.73692 8.99133 -9.73688 -6.66177 GPRESSAVG: 3401000 -15.2579 3.38039 8.68003 3.55517 48.0732 -9.6018 9.27576 -9.94438 -6.63886 TIMING: 3401000 CPU: 8895.46, 0.00263349/step Wall: 8895.46, 0.00263349/step, 4.82733 hours remaining, 206.238281 MB of memory in use. ENERGY: 3401000 661.3556 1888.4850 1848.1058 119.8991 -212612.2728 17922.3838 0.0000 0.0000 34573.9586 -155598.0851 299.3094 -190172.0437 -155505.0319 299.6367 -197.0543 -166.3003 562216.2244 8.6870 8.7255 PRESSURE: 3402000 -44.327 -103.139 35.355 -103.139 -115.278 66.8753 35.3551 66.8753 -272.969 GPRESSURE: 3402000 -19.6836 -78.121 85.807 -93.1712 -112.926 71.0047 57.3168 154.922 -195.461 PRESSAVG: 3402000 14.8232 -11.0339 -34.6348 -11.034 23.556 27.7934 -34.6348 27.7934 -20.5826 GPRESSAVG: 3402000 14.4281 -11.0166 -34.2693 -10.4434 24.0449 28.3507 -34.5353 27.8658 -20.8029 TIMING: 3402000 CPU: 8898.02, 0.00256233/step Wall: 8898.02, 0.00256233/step, 4.69619 hours remaining, 206.945312 MB of memory in use. ENERGY: 3402000 627.5402 1998.7499 1823.2592 93.6388 -212904.1368 18012.4570 0.0000 0.0000 34768.9499 -155579.5418 300.9975 -190348.4916 -155488.6803 299.3580 -144.1915 -109.3568 562903.4825 5.9322 5.8901 PRESSURE: 3403000 -20.8734 132.779 -176.621 132.779 250.754 -97.2571 -176.62 -97.2581 224.383 GPRESSURE: 3403000 66.8589 191.559 -142.142 127.258 254.764 -110.165 -155.282 -107.862 222.454 PRESSAVG: 3403000 9.64025 -30.7441 -33.3236 -30.7441 -24.1408 -32.6763 -33.3236 -32.6762 21.6012 GPRESSAVG: 3403000 9.91265 -30.7487 -33.1973 -31.2526 -24.4606 -32.8242 -33.1568 -32.4456 21.7393 TIMING: 3403000 CPU: 8900.58, 0.00255955/step Wall: 8900.58, 0.00255955/step, 4.69037 hours remaining, 206.945312 MB of memory in use. ENERGY: 3403000 650.9073 1860.6336 1835.0906 103.1049 -213398.5070 18478.1549 0.0000 0.0000 34576.1358 -155894.4799 299.3283 -190470.6157 -155795.7546 299.3415 151.4213 181.3592 561684.7089 2.3669 2.3971 PRESSURE: 3404000 -52.8411 -29.8971 -161.259 -29.8968 31 60.6983 -161.259 60.699 63.4176 GPRESSURE: 3404000 6.80888 -35.1102 -143.24 -82.5581 47.1181 92.5448 -110.582 76.4553 67.9156 PRESSAVG: 3404000 43.8274 -7.67389 -29.7452 -7.67389 -0.531428 13.349 -29.7452 13.349 -44.7407 GPRESSAVG: 3404000 43.6719 -7.76995 -29.7986 -7.46033 -0.261039 13.3047 -29.9534 13.0564 -44.8669 TIMING: 3404000 CPU: 8903.14, 0.00255849/step Wall: 8903.14, 0.00255849/step, 4.68772 hours remaining, 206.945312 MB of memory in use. ENERGY: 3404000 633.6187 1878.2007 1842.1025 105.7084 -212506.9858 18049.7963 0.0000 0.0000 34662.4796 -155335.0796 300.0757 -189997.5592 -155245.0335 299.7992 13.8588 40.6142 561759.3708 -0.4816 -0.4854 LDB: ============= START OF LOAD BALANCING ============== 8907.16 LDB: ============== END OF LOAD BALANCING =============== 8907.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8907.16 LDB: ============= START OF LOAD BALANCING ============== 8907.42 LDB: Largest compute 5786 load 0.024898 is 20.8% of average load 0.119618 LDB: Average compute 0.001368 is 1.1% of average load 0.119618 LDB: TIME 8907.42 LOAD: AVG 0.119618 MAX 0.163213 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.957 MB LDB: TIME 8907.42 LOAD: AVG 0.119618 MAX 0.163213 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.957 MB LDB: TIME 8907.42 LOAD: AVG 0.119618 MAX 0.163213 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8907.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8907.43 PRESSURE: 3405000 35.6467 74.3256 8.55372 74.326 -112.278 16.1788 8.55363 16.1789 113.19 GPRESSURE: 3405000 29.5386 57.8861 -43.0639 43.2905 -80.0966 50.0532 56.6286 28.6517 174.228 PRESSAVG: 3405000 18.708 6.5399 27.0048 6.5399 -26.0484 -5.80823 27.0048 -5.80825 5.29874 GPRESSAVG: 3405000 18.6058 6.53165 26.7576 6.93399 -26.1174 -6.33221 27.1792 -5.37317 5.52119 TIMING: 3405000 CPU: 8905.72, 0.00257847/step Wall: 8905.72, 0.00257847/step, 4.72362 hours remaining, 204.957031 MB of memory in use. ENERGY: 3405000 648.0947 1905.1823 1860.9143 116.5253 -212509.5363 18086.6362 0.0000 0.0000 34718.3544 -155173.8292 300.5595 -189892.1835 -155089.9790 300.8199 12.1862 41.2232 562438.3572 -0.6806 -0.6634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3405000 WRITING COORDINATES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3406000 -70.108 141.814 -158.51 141.813 -124.1 36.7497 -158.509 36.7511 90.2195 GPRESSURE: 3406000 -13.7234 126.955 -141.776 197.789 -116.426 46.762 -153.546 66.851 125.806 PRESSAVG: 3406000 5.22969 34.5513 5.62466 34.5513 26.1672 13.0065 5.62466 13.0064 -38.1968 GPRESSAVG: 3406000 5.36398 34.5819 5.56235 34.3942 25.9873 13.2842 5.88762 12.9048 -38.0634 TIMING: 3406000 CPU: 8908.33, 0.00260845/step Wall: 8908.33, 0.00260845/step, 4.77781 hours remaining, 205.082031 MB of memory in use. ENERGY: 3406000 608.2625 1840.1272 1842.2956 93.7225 -212628.5765 18041.1782 0.0000 0.0000 34675.2884 -155527.7022 300.1866 -190202.9906 -155430.9603 300.3294 -34.6627 -1.4480 560963.5379 -2.2666 -2.2374 PRESSURE: 3407000 -254.016 -105.316 -61.081 -105.316 -11.9368 194.985 -61.0809 194.986 115.992 GPRESSURE: 3407000 -199.883 -156.781 -131.368 -74.1594 -22.0383 138.649 18.8272 151.521 170.168 PRESSAVG: 3407000 -5.79679 25.1961 16.2346 25.1961 29.0018 -2.89195 16.2346 -2.89194 -20.1531 GPRESSAVG: 3407000 -6.23535 25.4378 16.428 24.8553 29.2741 -2.86101 15.9503 -3.13691 -19.9685 TIMING: 3407000 CPU: 8910.89, 0.00256045/step Wall: 8910.89, 0.00256045/step, 4.68918 hours remaining, 205.082031 MB of memory in use. ENERGY: 3407000 629.6346 1907.8558 1820.7931 115.6377 -212626.4348 17940.7989 0.0000 0.0000 34719.2407 -155492.4739 300.5671 -190211.7146 -155396.7695 299.9494 -49.9868 -17.2513 560655.9143 1.0173 1.0234 PRESSURE: 3408000 -16.8199 -13.8459 -200.665 -13.8444 -196.24 70.961 -200.664 70.9611 -345.133 GPRESSURE: 3408000 17.9023 -109.595 -202.52 -19.8549 -135.609 33.7124 -264.882 77.2535 -332.838 PRESSAVG: 3408000 1.48511 2.76068 -6.95086 2.76068 -6.45845 20.7499 -6.95086 20.7499 -0.988687 GPRESSAVG: 3408000 1.81318 2.88312 -7.03772 2.98023 -6.56172 20.938 -6.66934 20.891 -1.34553 TIMING: 3408000 CPU: 8913.46, 0.00256728/step Wall: 8913.46, 0.00256728/step, 4.70097 hours remaining, 205.082031 MB of memory in use. ENERGY: 3408000 672.6117 1941.8000 1832.7454 113.0399 -212456.2475 17784.4051 0.0000 0.0000 34724.4718 -155387.1738 300.6124 -190111.6455 -155297.1955 300.0555 -186.0642 -150.1817 564027.4093 -1.9873 -2.0314 LDB: ============= START OF LOAD BALANCING ============== 8917.48 LDB: ============== END OF LOAD BALANCING =============== 8917.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8917.48 LDB: ============= START OF LOAD BALANCING ============== 8917.74 LDB: Largest compute 5786 load 0.024065 is 20.1% of average load 0.119557 LDB: Average compute 0.001360 is 1.1% of average load 0.119557 LDB: TIME 8917.74 LOAD: AVG 0.119557 MAX 0.164035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.629 MB LDB: TIME 8917.74 LOAD: AVG 0.119557 MAX 0.164035 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.629 MB LDB: TIME 8917.74 LOAD: AVG 0.119557 MAX 0.164035 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.629 MB LDB: ============== END OF LOAD BALANCING =============== 8917.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8917.75 PRESSURE: 3409000 -97.1043 47.0123 198.222 47.0127 -389.699 24.6588 198.221 24.6578 -194.497 GPRESSURE: 3409000 -111.482 7.22201 167.795 122.355 -328.257 -7.43425 125.405 98.9645 -148.65 PRESSAVG: 3409000 -20.2076 5.21041 18.6908 5.21042 23.3367 10.8164 18.6907 10.8164 5.70776 GPRESSAVG: 3409000 -20.3053 5.43148 18.8413 5.74368 23.3924 10.4708 18.2968 10.6464 5.87928 TIMING: 3409000 CPU: 8916.04, 0.00258548/step Wall: 8916.04, 0.00258548/step, 4.73359 hours remaining, 206.429688 MB of memory in use. ENERGY: 3409000 612.1652 1870.4113 1826.3920 96.3163 -212323.3594 17665.9450 0.0000 0.0000 34574.8067 -155677.3229 299.3168 -190252.1296 -155577.1458 300.2270 -227.1001 -196.1297 563584.8103 2.9456 2.9888 PRESSURE: 3410000 -111.036 -18.2737 27.2179 -18.273 -44.1174 -206.597 27.2167 -206.599 -247.208 GPRESSURE: 3410000 -98.8696 -3.292 60.1703 -56.1378 36.0536 -184.297 -3.9011 -164.498 -254.227 PRESSAVG: 3410000 8.07497 -0.936844 22.1341 -0.936849 -17.766 15.0676 22.134 15.0676 19.7415 GPRESSAVG: 3410000 8.30768 -0.88937 21.8948 -1.75735 -17.6249 15.3511 22.9167 15.0596 19.4469 TIMING: 3410000 CPU: 8918.61, 0.00256732/step Wall: 8918.61, 0.00256732/step, 4.69962 hours remaining, 206.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410000 668.5244 1882.1292 1857.0615 105.9212 -212820.6203 18007.7307 0.0000 0.0000 34420.0960 -155879.1574 297.9774 -190299.2534 -155783.3281 298.6171 -134.1203 -105.6811 563388.1954 3.3502 3.3766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3410000 WRITING COORDINATES TO RESTART FILE AT STEP 3410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3411000 -49.8234 22.7156 259.376 22.7156 76.3922 -115.143 259.376 -115.144 20.6435 GPRESSURE: 3411000 41.0832 43.7101 240.72 69.697 109.125 -68.0123 219.27 -165.957 -5.15782 PRESSAVG: 3411000 -30.0921 -8.46745 2.08948 -8.46751 52.5285 0.264736 2.08949 0.264728 -19.4043 GPRESSAVG: 3411000 -30.0325 -8.11529 2.03108 -8.32242 52.2884 0.398477 1.53709 0.0709823 -19.595 TIMING: 3411000 CPU: 8921.19, 0.00258173/step Wall: 8921.19, 0.00258173/step, 4.72529 hours remaining, 206.566406 MB of memory in use. ENERGY: 3411000 653.0529 1878.6982 1848.0034 111.1710 -212865.2403 18205.3448 0.0000 0.0000 34516.9248 -155652.0452 298.8157 -190168.9699 -155549.0856 299.2437 15.7374 48.3502 562358.6062 1.0107 0.8869 PRESSURE: 3412000 -254.517 59.0912 118.438 59.0923 -149.017 71.7713 118.438 71.7716 -187.945 GPRESSURE: 3412000 -183.013 57.7021 40.2453 83.9815 -93.0404 72.8254 81.7159 143.98 -223.433 PRESSAVG: 3412000 42.6918 33.6989 11.7929 33.6989 8.38162 23.4936 11.7929 23.4936 -30.7056 GPRESSAVG: 3412000 42.6655 33.6222 11.8491 33.9004 8.35494 23.4863 11.6158 23.5301 -30.971 TIMING: 3412000 CPU: 8923.76, 0.00256493/step Wall: 8923.76, 0.00256493/step, 4.69381 hours remaining, 206.566406 MB of memory in use. ENERGY: 3412000 687.4318 1927.9411 1836.7233 103.1120 -212907.0895 18025.6732 0.0000 0.0000 34590.8246 -155735.3835 299.4554 -190326.2081 -155648.9554 299.1777 -197.1593 -166.4954 563070.7973 6.7892 6.6831 LDB: ============= START OF LOAD BALANCING ============== 8927.78 LDB: ============== END OF LOAD BALANCING =============== 8927.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8927.78 LDB: ============= START OF LOAD BALANCING ============== 8928.04 LDB: Largest compute 5796 load 0.023700 is 19.8% of average load 0.119644 LDB: Average compute 0.001361 is 1.1% of average load 0.119644 LDB: TIME 8928.04 LOAD: AVG 0.119644 MAX 0.164095 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.273 MB LDB: TIME 8928.04 LOAD: AVG 0.119644 MAX 0.164095 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.277 MB LDB: TIME 8928.04 LOAD: AVG 0.119644 MAX 0.164095 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8928.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8928.05 PRESSURE: 3413000 139.175 22.2855 124.286 22.2857 21.8853 100.837 124.286 100.837 150.016 GPRESSURE: 3413000 186.997 20.1214 73.5785 -14.4804 66.0022 67.7971 119.828 2.81982 158.587 PRESSAVG: 3413000 -2.85919 -18.8289 2.22077 -18.8289 16.2187 -13.3033 2.22078 -13.3033 12.7034 GPRESSAVG: 3413000 -3.23865 -19.4904 1.79602 -18.3829 16.0175 -13.5235 2.5449 -13.5762 13.2419 TIMING: 3413000 CPU: 8926.33, 0.00257408/step Wall: 8926.33, 0.00257408/step, 4.70985 hours remaining, 205.898438 MB of memory in use. ENERGY: 3413000 663.6491 1851.1677 1829.8561 114.2931 -213112.0133 18197.7318 0.0000 0.0000 34590.8503 -155864.4653 299.4556 -190455.3156 -155767.6807 298.8519 103.6923 137.1953 561078.6309 8.6876 8.6736 PRESSURE: 3414000 -95.3865 9.85864 -170.641 9.85959 -83.8611 -112.177 -170.641 -112.178 -13.6984 GPRESSURE: 3414000 -62.9951 12.6792 -163.306 37.8361 -77.4811 -67.7692 -207.607 -75.6872 43.2676 PRESSAVG: 3414000 1.87857 2.17057 -21.8593 2.17062 15.4491 -11.6773 -21.8593 -11.6773 0.323665 GPRESSAVG: 3414000 1.6738 2.5938 -21.6023 2.20175 15.6125 -11.7565 -21.8375 -11.367 0.184657 TIMING: 3414000 CPU: 8928.9, 0.00256611/step Wall: 8928.9, 0.00256611/step, 4.69455 hours remaining, 206.242188 MB of memory in use. ENERGY: 3414000 613.3737 1961.0335 1836.6015 100.8053 -212952.2875 18187.3456 0.0000 0.0000 34501.5637 -155751.5641 298.6827 -190253.1278 -155662.7484 298.8533 -64.3153 -32.4029 563421.3399 5.8838 5.8236 PRESSURE: 3415000 181.334 17.1594 129.632 17.1607 -59.9929 74.2875 129.632 74.2852 49.4539 GPRESSURE: 3415000 211.977 -0.746371 123.271 23.3558 3.07685 4.34667 117.118 112.788 46.1817 PRESSAVG: 3415000 40.0241 -13.3588 -6.10552 -13.3588 -36.1909 32.7132 -6.10553 32.7132 -0.171992 GPRESSAVG: 3415000 40.2717 -13.6404 -6.15636 -13.9825 -36.1519 33.0634 -6.25369 32.5597 -0.413646 TIMING: 3415000 CPU: 8931.46, 0.00256231/step Wall: 8931.46, 0.00256231/step, 4.68689 hours remaining, 206.242188 MB of memory in use. ENERGY: 3415000 656.6373 1874.2981 1833.0799 100.2214 -213230.1224 18289.4020 0.0000 0.0000 34587.5798 -155888.9040 299.4273 -190476.4837 -155799.5763 298.9836 56.9316 87.0785 560365.3236 1.2204 1.2354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3415000 WRITING COORDINATES TO RESTART FILE AT STEP 3415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3416000 -239.186 81.1494 -81.4348 81.1486 -297.515 -19.5995 -81.4355 -19.5994 -79.9576 GPRESSURE: 3416000 -185.389 79.9772 -149.711 123.85 -263.591 25.4022 2.39931 -37.0586 -58.0689 PRESSAVG: 3416000 21.3683 -23.9092 -23.7202 -23.9092 -3.48008 11.6149 -23.7203 11.6149 -21.6695 GPRESSAVG: 3416000 21.2619 -24.009 -23.6037 -23.372 -3.32883 11.3602 -23.8513 11.937 -21.311 TIMING: 3416000 CPU: 8934.21, 0.00274984/step Wall: 8934.21, 0.00274984/step, 5.02914 hours remaining, 206.242188 MB of memory in use. ENERGY: 3416000 633.2687 1843.9660 1850.4482 102.8341 -212429.9498 17775.9407 0.0000 0.0000 34408.1894 -155815.3027 297.8743 -190223.4921 -155709.1684 299.0246 -205.5526 -169.0163 563085.0637 -1.2605 -1.1260 LDB: ============= START OF LOAD BALANCING ============== 8938.23 LDB: ============== END OF LOAD BALANCING =============== 8938.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8938.23 LDB: ============= START OF LOAD BALANCING ============== 8938.49 LDB: Largest compute 5796 load 0.025244 is 21.1% of average load 0.119545 LDB: Average compute 0.001367 is 1.1% of average load 0.119545 LDB: TIME 8938.49 LOAD: AVG 0.119545 MAX 0.165313 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.383 MB LDB: TIME 8938.49 LOAD: AVG 0.119545 MAX 0.165313 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.59 MB LDB: TIME 8938.49 LOAD: AVG 0.119545 MAX 0.165313 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8938.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8938.5 PRESSURE: 3417000 -142.026 -56.9632 75.8775 -56.9628 29.2414 -93.3887 75.8773 -93.3872 63.3125 GPRESSURE: 3417000 -92.3084 11.5118 38.3521 -74.729 42.2838 -167.703 109.328 -12.6421 113.071 PRESSAVG: 3417000 -1.78303 10.4046 -26.1631 10.4046 17.6061 -13.3177 -26.1631 -13.3177 1.60757 GPRESSAVG: 3417000 -1.6574 10.2617 -26.5738 10.4531 17.4186 -13.2861 -26.237 -13.6038 1.67365 TIMING: 3417000 CPU: 8936.79, 0.00258597/step Wall: 8936.79, 0.00258597/step, 4.72874 hours remaining, 205.171875 MB of memory in use. ENERGY: 3417000 673.4534 1924.8947 1848.6031 105.1217 -212896.8429 18147.6666 0.0000 0.0000 34572.3322 -155624.7712 299.2953 -190197.1034 -155527.1158 299.3868 -16.4907 21.0153 561978.4753 5.8102 5.8116 PRESSURE: 3418000 -85.2987 69.4589 -7.07028 69.4587 382.108 77.2916 -7.07027 77.2917 28.5822 GPRESSURE: 3418000 22.2355 21.0156 -99.0385 102.469 328.47 56.9486 17.3159 91.7577 73.323 PRESSAVG: 3418000 22.882 0.161418 55.6408 0.161411 3.59563 8.45531 55.6408 8.45538 -14.39 GPRESSAVG: 3418000 23.0608 0.221443 56.1973 0.270293 3.5127 8.58265 55.6751 8.22051 -14.443 TIMING: 3418000 CPU: 8939.36, 0.00256992/step Wall: 8939.36, 0.00256992/step, 4.69866 hours remaining, 205.171875 MB of memory in use. ENERGY: 3418000 627.5772 1892.1084 1806.6677 102.0073 -212592.9775 18239.4930 0.0000 0.0000 34651.5498 -155273.5740 299.9811 -189925.1238 -155180.2896 300.1205 108.4637 141.3429 561705.5439 4.0292 4.0435 PRESSURE: 3419000 127.187 -36.8892 -33.935 -36.8885 -52.8714 6.30344 -33.9354 6.30317 99.3623 GPRESSURE: 3419000 165.483 1.99266 -11.432 -31.3945 -34.8579 30.7145 -26.6849 -34.5156 150.891 PRESSAVG: 3419000 -3.05026 12.9163 -20.1679 12.9163 14.1972 -11.5944 -20.1679 -11.5944 2.81662 GPRESSAVG: 3419000 -3.65177 13 -20.8433 12.6648 14.2996 -11.4127 -19.6596 -11.7728 3.10785 TIMING: 3419000 CPU: 8941.92, 0.0025612/step Wall: 8941.92, 0.0025612/step, 4.68202 hours remaining, 205.171875 MB of memory in use. ENERGY: 3419000 624.1944 1861.2809 1832.6506 102.7339 -212761.3356 18347.8142 0.0000 0.0000 34723.5076 -155269.1540 300.6041 -189992.6616 -155179.7401 300.3066 57.8927 93.8388 563532.3499 4.6545 4.5852 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3420000 WRITING COORDINATES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3420000 -113.721 -159.496 -64.6949 -159.495 -50.8729 150.389 -64.6938 150.389 84.1606 GPRESSURE: 3420000 -94.8808 -144.143 60.2596 -217.378 -18.5582 134.907 -126.486 119.873 129.164 PRESSAVG: 3420000 0.586694 -21.3109 -26.3766 -21.3109 0.681893 7.57213 -26.3766 7.57217 -1.27518 GPRESSAVG: 3420000 0.733808 -20.6959 -25.9101 -21.2636 0.716327 7.35061 -26.4369 8.1856 -1.46087 TIMING: 3420000 CPU: 8946.39, 0.00446243/step Wall: 8946.39, 0.00446243/step, 8.15634 hours remaining, 205.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420000 618.9477 1871.0556 1833.4720 113.2070 -212628.8604 18016.2945 0.0000 0.0000 34547.0591 -155628.8245 299.0765 -190175.8836 -155534.8338 300.2245 -26.8111 5.2417 561801.7644 -0.0022 -0.0036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3420000 WRITING VELOCITIES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8950.52 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8950.52 LDB: =============== DONE WITH MIGRATION ================ 8950.52 LDB: ============= START OF LOAD BALANCING ============== 8950.78 LDB: Largest compute 5786 load 0.023752 is 19.9% of average load 0.119613 LDB: Average compute 0.001358 is 1.1% of average load 0.119613 LDB: TIME 8950.78 LOAD: AVG 0.119613 MAX 0.164799 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.844 MB LDB: TIME 8950.78 LOAD: AVG 0.119613 MAX 0.164799 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.961 MB LDB: TIME 8950.78 LOAD: AVG 0.119613 MAX 0.164799 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.961 MB LDB: ============== END OF LOAD BALANCING =============== 8950.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8950.79 PRESSURE: 3421000 -339.653 145.263 27.5281 145.264 -175.782 -9.0596 27.5284 -9.05979 -316.921 GPRESSURE: 3421000 -280.903 59.6302 -36.0371 186.893 -193.128 -1.79792 46.1307 65.7167 -256.168 PRESSAVG: 3421000 3.70441 8.37305 20.1957 8.37302 -16.4316 -2.8869 20.1957 -2.8868 17.9028 GPRESSAVG: 3421000 3.76234 7.76567 19.5139 8.80696 -16.4041 -2.41422 20.6865 -3.62625 17.7874 TIMING: 3421000 CPU: 8949.08, 0.00268868/step Wall: 8949.08, 0.00268868/step, 4.91357 hours remaining, 204.523438 MB of memory in use. ENERGY: 3421000 652.9277 1863.0011 1838.1999 98.1134 -212374.0161 17782.6608 0.0000 0.0000 34486.8104 -155652.3029 298.5550 -190139.1132 -155560.9519 299.0943 -277.4518 -243.3997 563150.1112 1.7252 1.7152 PRESSURE: 3422000 -107.237 14.4656 -12.7185 14.4658 32.8135 -91.7799 -12.7196 -91.78 -92.3919 GPRESSURE: 3422000 -123.791 43.6919 30.9359 -27.8857 90.4478 -81.7248 -49.1379 -86.6117 -32.6572 PRESSAVG: 3422000 65.2796 34.0824 11.7817 34.0824 2.16722 -38.6936 11.7817 -38.6936 -50.6853 GPRESSAVG: 3422000 65.2823 34.4659 11.834 33.9367 2.19733 -39.0659 11.6039 -38.3965 -50.6448 TIMING: 3422000 CPU: 8951.63, 0.00255911/step Wall: 8951.63, 0.00255911/step, 4.67606 hours remaining, 204.523438 MB of memory in use. ENERGY: 3422000 616.3520 1900.3086 1805.2476 104.0965 -212780.9709 18223.1644 0.0000 0.0000 34657.1144 -155474.6875 300.0293 -190131.8019 -155373.3063 299.9293 -55.6053 -22.0003 563986.3047 5.5872 5.6116 PRESSURE: 3423000 -122.763 -43.7369 84.7288 -43.7356 -206.513 -20.9311 84.7279 -20.9311 -139.072 GPRESSURE: 3423000 -50.0271 -11.5759 108.4 2.79286 -185.981 10.6595 32.4271 36.7711 -134.537 PRESSAVG: 3423000 38.2962 17.6254 26.4532 17.6254 -14.9799 -9.68568 26.4532 -9.68565 -1.66746 GPRESSAVG: 3423000 38.3929 17.5443 26.438 17.3223 -14.8206 -8.95477 26.6617 -9.69111 -1.95155 TIMING: 3423000 CPU: 8954.2, 0.0025613/step Wall: 8954.2, 0.0025613/step, 4.67935 hours remaining, 204.589844 MB of memory in use. ENERGY: 3423000 629.4480 1870.7473 1830.4061 99.3552 -212202.2925 17610.7533 0.0000 0.0000 34497.7538 -155663.8287 298.6497 -190161.5826 -155564.2737 299.6691 -156.1162 -123.5149 562723.9407 7.2163 7.2069 PRESSURE: 3424000 180.476 139.554 -31.9498 139.554 106.351 112.004 -31.9492 112.006 59.8978 GPRESSURE: 3424000 185.926 99.674 -11.5166 167.499 171.989 156.007 -48.9958 158.059 91.0919 PRESSAVG: 3424000 5.93043 8.967 21.345 8.96701 -58.7007 29.981 21.345 29.981 58.7059 GPRESSAVG: 3424000 6.12129 8.47304 21.5171 9.32509 -58.6406 29.0642 21.2552 30.8404 58.5031 TIMING: 3424000 CPU: 8956.76, 0.00256753/step Wall: 8956.76, 0.00256753/step, 4.69003 hours remaining, 204.589844 MB of memory in use. ENERGY: 3424000 645.4994 1908.2647 1835.5273 123.1764 -213126.1892 18246.3128 0.0000 0.0000 34468.7353 -155898.6732 298.3985 -190367.4085 -155805.3210 299.0019 115.5749 149.6692 562127.0191 1.9785 1.9946 LDB: ============= START OF LOAD BALANCING ============== 8960.78 LDB: ============== END OF LOAD BALANCING =============== 8960.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8960.78 LDB: ============= START OF LOAD BALANCING ============== 8961.04 LDB: Largest compute 5796 load 0.024416 is 20.4% of average load 0.119568 LDB: Average compute 0.001365 is 1.1% of average load 0.119568 LDB: TIME 8961.05 LOAD: AVG 0.119568 MAX 0.164518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 8961.05 LOAD: AVG 0.119568 MAX 0.164518 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 8961.05 LOAD: AVG 0.119568 MAX 0.164518 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8961.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8961.05 PRESSURE: 3425000 -136.269 2.41845 -51.0047 2.41819 229.803 -26.668 -51.005 -26.6696 13.1888 GPRESSURE: 3425000 -50.5229 14.0083 -119.334 12.9346 245.947 43.2121 -46.9949 -81.3306 -2.63735 PRESSAVG: 3425000 13.2114 25.5034 -6.04768 25.5034 -1.43763 4.21432 -6.04765 4.21427 -1.50784 GPRESSAVG: 3425000 12.7365 25.8635 -5.97476 25.3276 -1.65278 4.65736 -6.20942 3.59927 -1.16126 TIMING: 3425000 CPU: 8959.35, 0.00258302/step Wall: 8959.35, 0.00258302/step, 4.71759 hours remaining, 205.902344 MB of memory in use. ENERGY: 3425000 655.9502 1974.6706 1846.3633 106.6253 -213365.4626 18319.6485 0.0000 0.0000 34494.0963 -155968.1083 298.6180 -190462.2047 -155872.6842 299.1413 35.5742 64.2621 560707.4510 3.4220 3.3075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3425000 WRITING COORDINATES TO RESTART FILE AT STEP 3425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3426000 -118.789 99.9955 129.183 99.9955 83.3756 71.9562 129.185 71.9569 44.5522 GPRESSURE: 3426000 -104.33 91.3098 167.701 49.0583 105.902 44.5027 124.029 104.462 99.6193 PRESSAVG: 3426000 32.2519 -27.8042 -17.75 -27.8042 -18.5124 18.9042 -17.75 18.9042 1.79934 GPRESSAVG: 3426000 32.0762 -27.7381 -17.9161 -27.9057 -18.5254 19.3955 -17.6547 18.9732 1.92937 TIMING: 3426000 CPU: 8961.94, 0.00258907/step Wall: 8961.94, 0.00258907/step, 4.72792 hours remaining, 205.914062 MB of memory in use. ENERGY: 3426000 619.0940 1940.7233 1831.7528 97.5972 -213111.9173 18215.8251 0.0000 0.0000 34120.4530 -156286.4719 295.3834 -190406.9249 -156196.3015 298.1996 3.0464 33.7303 561510.9580 5.1796 5.1601 PRESSURE: 3427000 -14.7459 11.6094 -15.5062 11.6091 -180.37 -181.193 -15.506 -181.193 152.992 GPRESSURE: 3427000 -29.2582 45.6322 30.3547 76.0433 -130.583 -183.022 -47.772 -150.956 219.238 PRESSAVG: 3427000 16.0682 -0.163571 -8.99309 -0.16358 -19.6302 -6.23062 -8.99309 -6.23064 5.57952 GPRESSAVG: 3427000 15.871 -0.0914183 -8.83005 -0.20083 -19.5304 -6.8261 -9.05312 -6.01477 5.60998 TIMING: 3427000 CPU: 8964.5, 0.00256504/step Wall: 8964.5, 0.00256504/step, 4.68334 hours remaining, 205.914062 MB of memory in use. ENERGY: 3427000 649.3812 1866.3054 1798.3524 101.1463 -213671.2622 18342.6215 0.0000 0.0000 34598.8581 -156314.5973 299.5250 -190913.4554 -156217.7964 297.7040 -14.0412 19.7989 561544.4494 0.6725 0.6502 PRESSURE: 3428000 -15.1575 95.1256 68.9762 95.127 -143.126 143.678 68.9773 143.676 -178.405 GPRESSURE: 3428000 -0.277886 17.5609 63.6424 38.9393 -105.712 98.7084 94.8931 151.292 -133.122 PRESSAVG: 3428000 25.6187 23.7568 4.99117 23.7568 -6.23116 17.3167 4.99118 17.3167 -14.0669 GPRESSAVG: 3428000 25.8943 23.6217 4.67276 23.986 -6.18274 17.6778 5.25891 16.9211 -14.0828 TIMING: 3428000 CPU: 8967.07, 0.0025682/step Wall: 8967.07, 0.0025682/step, 4.68839 hours remaining, 205.914062 MB of memory in use. ENERGY: 3428000 658.6265 1876.3157 1818.7809 101.0816 -212831.9122 17917.9450 0.0000 0.0000 34583.5719 -155875.5906 299.3926 -190459.1625 -155777.2903 298.6851 -112.2295 -79.7041 561345.0471 1.7735 1.8763 LDB: ============= START OF LOAD BALANCING ============== 8971.09 LDB: ============== END OF LOAD BALANCING =============== 8971.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8971.09 LDB: ============= START OF LOAD BALANCING ============== 8971.35 LDB: Largest compute 5796 load 0.024439 is 20.4% of average load 0.119530 LDB: Average compute 0.001362 is 1.1% of average load 0.119530 LDB: TIME 8971.35 LOAD: AVG 0.11953 MAX 0.162868 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.738 MB LDB: TIME 8971.35 LOAD: AVG 0.11953 MAX 0.162868 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: TIME 8971.35 LOAD: AVG 0.11953 MAX 0.162868 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: ============== END OF LOAD BALANCING =============== 8971.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8971.36 PRESSURE: 3429000 -189.763 -27.8798 128.194 -27.8795 117.568 -54.3263 128.195 -54.3258 -205.226 GPRESSURE: 3429000 -94.615 -71.178 156.932 23.38 90.8563 -27.6546 173.309 -115.461 -185.526 PRESSAVG: 3429000 -12.3766 11.9967 -8.90224 11.9966 -4.33959 -7.60051 -8.90223 -7.60054 14.8517 GPRESSAVG: 3429000 -12.1038 11.806 -8.59744 12.4148 -4.59002 -7.17782 -9.47013 -7.68074 14.7391 TIMING: 3429000 CPU: 8969.64, 0.00257419/step Wall: 8969.64, 0.00257419/step, 4.69862 hours remaining, 204.078125 MB of memory in use. ENERGY: 3429000 670.0369 1849.4352 1845.4793 108.9541 -212761.3927 18016.4286 0.0000 0.0000 34469.4719 -155801.5867 298.4049 -190271.0586 -155706.8889 299.2577 -92.4734 -63.0949 561289.0351 -0.6215 -0.6516 PRESSURE: 3430000 103.06 139.348 74.9162 139.347 86.5962 -40.3687 74.9161 -40.3692 -135.567 GPRESSURE: 3430000 126.989 186.511 59.1944 142.159 100.218 -30.3105 44.1091 -115.804 -80.2193 PRESSAVG: 3430000 -7.51725 -28.51 -4.5926 -28.5099 -11.2953 -5.05524 -4.59262 -5.05521 1.73178 GPRESSAVG: 3430000 -7.66818 -28.1806 -4.98224 -28.688 -11.0758 -4.86818 -4.5584 -5.18676 1.6705 TIMING: 3430000 CPU: 8972.21, 0.00256621/step Wall: 8972.21, 0.00256621/step, 4.68334 hours remaining, 204.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430000 652.1111 1910.1899 1827.0838 99.4274 -213146.6364 18455.5422 0.0000 0.0000 34659.6153 -155542.6666 300.0510 -190202.2819 -155454.2739 299.7714 18.0299 48.9961 561848.0027 -5.6936 -5.6912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3430000 WRITING COORDINATES TO RESTART FILE AT STEP 3430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3431000 -223.609 -71.1251 -238.735 -71.1241 -50.0478 122.054 -238.733 122.054 -305.026 GPRESSURE: 3431000 -170.823 -90.2618 -254.776 17.3455 -38.1601 54.2996 -114.516 147.344 -278.393 PRESSAVG: 3431000 16.3981 -4.89943 7.82883 -4.8994 -22.2936 2.0969 7.82883 2.09692 -0.0193226 GPRESSAVG: 3431000 16.4631 -4.7771 7.9937 -4.86353 -22.0738 1.11411 7.975 2.57272 -0.237512 TIMING: 3431000 CPU: 8974.85, 0.00264343/step Wall: 8974.85, 0.00264343/step, 4.82352 hours remaining, 204.078125 MB of memory in use. ENERGY: 3431000 672.5819 1872.8058 1827.5566 113.1792 -212793.0673 18124.0681 0.0000 0.0000 34789.9593 -155392.9164 301.1794 -190182.8757 -155296.3879 299.5093 -192.8942 -162.4585 565024.6703 -1.9716 -1.9494 PRESSURE: 3432000 -228.608 -85.7911 -18.1024 -85.7912 -375.777 -59.4225 -18.1011 -59.4213 -69.672 GPRESSURE: 3432000 -186.226 -122.074 61.5286 -20.6024 -364.484 -87.8288 7.54652 19.8843 -39.1124 PRESSAVG: 3432000 -32.3625 -38.6876 -25.7318 -38.6876 32.6923 -18.9404 -25.7318 -18.9405 -6.04547 GPRESSAVG: 3432000 -32.3644 -38.9255 -25.6749 -38.9955 32.5377 -18.469 -25.5828 -19.1579 -6.07701 TIMING: 3432000 CPU: 8977.41, 0.00256117/step Wall: 8977.41, 0.00256117/step, 4.67272 hours remaining, 204.078125 MB of memory in use. ENERGY: 3432000 635.1637 1908.9774 1820.5567 99.5781 -212589.5228 17896.1960 0.0000 0.0000 34672.7199 -155556.3309 300.1644 -190229.0508 -155463.1912 299.4078 -224.6855 -196.6076 564080.4663 -1.9052 -1.9679 LDB: ============= START OF LOAD BALANCING ============== 8981.43 LDB: ============== END OF LOAD BALANCING =============== 8981.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8981.43 LDB: ============= START OF LOAD BALANCING ============== 8981.69 LDB: Largest compute 5786 load 0.023178 is 19.4% of average load 0.119579 LDB: Average compute 0.001365 is 1.1% of average load 0.119579 LDB: TIME 8981.7 LOAD: AVG 0.119579 MAX 0.162051 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 8981.7 LOAD: AVG 0.119579 MAX 0.162051 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.93 MB LDB: TIME 8981.7 LOAD: AVG 0.119579 MAX 0.162051 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.93 MB LDB: ============== END OF LOAD BALANCING =============== 8981.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8981.7 PRESSURE: 3433000 -3.48885 24.3075 21.988 24.3074 -190.18 130.823 21.9878 130.821 53.3507 GPRESSURE: 3433000 76.1502 115.326 -31.7741 -32.709 -161.392 166.848 24.0248 103.391 42.8888 PRESSAVG: 3433000 -33.0901 13.8792 -5.66669 13.8792 7.24691 15.9376 -5.66668 15.9376 23.8472 GPRESSAVG: 3433000 -33.1933 13.8568 -5.63807 14.0402 7.05444 16.1592 -5.55396 15.8852 24.0612 TIMING: 3433000 CPU: 8979.99, 0.00257888/step Wall: 8979.99, 0.00257888/step, 4.70431 hours remaining, 205.816406 MB of memory in use. ENERGY: 3433000 645.2683 1893.4911 1819.8469 104.8434 -212604.5798 18102.1107 0.0000 0.0000 34472.9809 -155566.0386 298.4352 -190039.0195 -155473.1443 299.8717 -46.7727 -14.1177 563560.0781 -0.6653 -0.6926 PRESSURE: 3434000 -154.295 59.1941 76.6979 59.1937 330.309 71.5458 76.6974 71.5458 -89.7307 GPRESSURE: 3434000 -112.806 113.593 24.1247 -44.7143 318.753 7.47518 133.523 127.317 -30.2345 PRESSAVG: 3434000 -11.3718 -6.82727 -14.4762 -6.82727 -5.48681 -14.3082 -14.4762 -14.3082 19.4859 GPRESSAVG: 3434000 -11.4184 -6.45496 -14.4475 -7.14632 -5.28021 -14.5572 -14.1955 -14.0723 19.2273 TIMING: 3434000 CPU: 8982.55, 0.00256215/step Wall: 8982.55, 0.00256215/step, 4.67308 hours remaining, 206.019531 MB of memory in use. ENERGY: 3434000 594.0298 1884.3646 1844.0214 97.5377 -212968.0206 18125.7267 0.0000 0.0000 34438.6018 -155983.7385 298.1376 -190422.3402 -155887.6028 298.6974 28.7612 58.5710 560313.6046 0.8757 0.8429 PRESSURE: 3435000 19.978 -35.7433 -51.4044 -35.7425 -32.4182 -8.45618 -51.4051 -8.45628 -49.6946 GPRESSURE: 3435000 39.5369 -57.5747 -59.3939 44.3477 12.1786 45.743 -38.7273 17.4627 -16.0867 PRESSAVG: 3435000 8.94158 -7.1302 1.93665 -7.13021 7.62554 20.0131 1.93664 20.0131 -0.00412369 GPRESSAVG: 3435000 8.68563 -6.92682 1.835 -6.99051 7.51855 19.9833 2.07995 19.7474 0.154261 TIMING: 3435000 CPU: 8985.12, 0.00256069/step Wall: 8985.12, 0.00256069/step, 4.6697 hours remaining, 206.019531 MB of memory in use. ENERGY: 3435000 660.5920 1866.7672 1810.0137 107.1557 -212723.5762 17992.8099 0.0000 0.0000 34539.5719 -155746.6658 299.0117 -190286.2378 -155650.8647 298.8376 -20.7116 11.8763 561019.7129 5.5210 5.4528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3435000 WRITING COORDINATES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3436000 -28.4458 -5.54548 -9.62037 -5.5466 19.8269 -83.8509 -9.62152 -83.8515 55.4876 GPRESSURE: 3436000 11.1142 39.9008 -24.507 -28.6291 65.67 -56.4292 12.1367 17.5847 81.6424 PRESSAVG: 3436000 -50.2973 35.421 5.68659 35.4211 54.6515 -14.7633 5.68656 -14.7633 -13.7311 GPRESSAVG: 3436000 -49.9946 35.1382 6.13544 35.4065 54.444 -14.9382 5.23194 -14.2458 -13.7994 TIMING: 3436000 CPU: 8987.71, 0.00259867/step Wall: 8987.71, 0.00259867/step, 4.73824 hours remaining, 206.019531 MB of memory in use. ENERGY: 3436000 626.8103 1862.2606 1819.8191 99.6139 -212713.7987 18010.7457 0.0000 0.0000 34400.7085 -155893.8406 297.8096 -190294.5491 -155796.0898 298.6027 15.6229 52.8089 561672.1604 -3.1256 -3.1166 LDB: ============= START OF LOAD BALANCING ============== 8991.73 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8991.73 LDB: =============== DONE WITH MIGRATION ================ 8991.73 LDB: ============= START OF LOAD BALANCING ============== 8991.99 LDB: Largest compute 5796 load 0.024312 is 20.3% of average load 0.119495 LDB: Average compute 0.001361 is 1.1% of average load 0.119495 LDB: TIME 8991.99 LOAD: AVG 0.119495 MAX 0.164461 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.875 MB LDB: TIME 8991.99 LOAD: AVG 0.119495 MAX 0.164461 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.078 MB LDB: TIME 8991.99 LOAD: AVG 0.119495 MAX 0.164461 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.078 MB LDB: ============== END OF LOAD BALANCING =============== 8992 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8992 PRESSURE: 3437000 100.223 101.271 -72.1828 101.27 8.84594 208.3 -72.1838 208.298 24.1237 GPRESSURE: 3437000 114.999 107.056 -139.189 29.7258 9.00781 88.8862 -34.8033 259.973 99.9844 PRESSAVG: 3437000 -21.0809 15.4826 -29.5451 15.4826 -5.76596 32.3013 -29.5451 32.3013 35.443 GPRESSAVG: 3437000 -21.123 15.4896 -29.5938 15.5653 -5.93808 31.9213 -29.1767 32.0855 35.5013 TIMING: 3437000 CPU: 8990.29, 0.00257662/step Wall: 8990.29, 0.00257662/step, 4.69731 hours remaining, 205.765625 MB of memory in use. ENERGY: 3437000 621.0882 1877.2221 1835.2132 107.1760 -213114.7813 18277.9515 0.0000 0.0000 34227.9485 -156168.1817 296.3140 -190396.1302 -156077.6734 298.2259 44.3974 74.6637 561684.1068 2.8654 2.8134 PRESSURE: 3438000 195.345 -57.8353 -15.1691 -57.8346 -134.544 89.2345 -15.1698 89.2351 -13.6349 GPRESSURE: 3438000 218.541 -78.583 38.2968 -66.0731 -94.0887 187.573 -26.5259 83.1165 13.3427 PRESSAVG: 3438000 21.2552 26.1516 -14.5271 26.1516 -24.6561 24.3655 -14.5271 24.3654 -9.00594 GPRESSAVG: 3438000 21.1771 26.178 -14.9245 26.3001 -24.1513 24.857 -14.1711 24.3442 -9.12484 TIMING: 3438000 CPU: 8992.85, 0.00256164/step Wall: 8992.85, 0.00256164/step, 4.6693 hours remaining, 205.968750 MB of memory in use. ENERGY: 3438000 638.9321 1868.4027 1828.4035 116.4514 -213400.4201 18349.6895 0.0000 0.0000 34511.6830 -156086.8579 298.7703 -190598.5409 -155988.2709 297.6836 15.7220 45.9315 562402.7479 -4.1356 -4.0330 PRESSURE: 3439000 179.449 254.194 46.3985 254.192 20.9856 -42.6477 46.399 -42.6474 -241.395 GPRESSURE: 3439000 180.477 205.94 114.241 243.402 52.3662 -0.550107 35.8232 -89.801 -171.113 PRESSAVG: 3439000 12.1392 39.2935 12.7394 39.2935 3.36001 -9.18138 12.7394 -9.18137 0.693223 GPRESSAVG: 3439000 11.8857 39.1604 12.8583 39.645 3.21788 -9.3859 12.708 -8.94706 0.979519 TIMING: 3439000 CPU: 8995.42, 0.00256275/step Wall: 8995.42, 0.00256275/step, 4.67061 hours remaining, 205.968750 MB of memory in use. ENERGY: 3439000 654.6830 1857.5108 1833.0588 106.9353 -213035.4044 18232.2318 0.0000 0.0000 34497.2158 -155853.7689 298.6450 -190350.9847 -155762.9710 299.0083 -13.6536 20.5767 562334.0059 5.3975 5.3610 PRESSURE: 3440000 198.031 53.601 -2.86014 53.6014 178.386 90.658 -2.85974 90.6575 -60.2776 GPRESSURE: 3440000 200.692 20.6621 -4.01413 49.4158 219.934 104.331 -39.6517 12.3027 -10.8984 PRESSAVG: 3440000 -2.93482 -8.32697 -8.98962 -8.32696 16.0962 -32.7371 -8.98964 -32.7371 -7.7701 GPRESSAVG: 3440000 -2.51464 -7.76027 -8.96624 -9.04046 15.9946 -33.0055 -9.19281 -32.604 -7.86424 TIMING: 3440000 CPU: 8997.98, 0.00256533/step Wall: 8997.98, 0.00256533/step, 4.6746 hours remaining, 205.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440000 653.0428 1962.1369 1829.3736 106.7550 -212896.5080 18261.4601 0.0000 0.0000 34571.9576 -155511.7820 299.2921 -190083.7395 -155418.0124 299.0149 105.3798 136.5758 561522.4514 1.7971 1.8719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3440000 WRITING COORDINATES TO RESTART FILE AT STEP 3440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9002.02 LDB: ============== END OF LOAD BALANCING =============== 9002.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9002.02 LDB: ============= START OF LOAD BALANCING ============== 9002.28 LDB: Largest compute 5786 load 0.023347 is 19.5% of average load 0.119615 LDB: Average compute 0.001364 is 1.1% of average load 0.119615 LDB: TIME 9002.28 LOAD: AVG 0.119615 MAX 0.164727 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.77 MB LDB: TIME 9002.28 LOAD: AVG 0.119615 MAX 0.164727 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.77 MB LDB: TIME 9002.28 LOAD: AVG 0.119615 MAX 0.164727 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.77 MB LDB: ============== END OF LOAD BALANCING =============== 9002.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9002.29 PRESSURE: 3441000 -114.773 -76.8204 -210.311 -76.8205 -345.55 -33.1758 -210.312 -33.1766 -131.021 GPRESSURE: 3441000 -88.1874 -51.624 -212.116 -40.4162 -331.83 1.26375 -173.886 -61.7529 -79.3019 PRESSAVG: 3441000 42.7954 -0.265335 16.0211 -0.26536 -62.0948 1.45157 16.0212 1.45154 28.5837 GPRESSAVG: 3441000 42.7458 -0.842168 15.8793 0.089473 -61.9528 1.66103 16.0009 1.2169 28.6301 TIMING: 3441000 CPU: 9000.58, 0.0026002/step Wall: 9000.58, 0.0026002/step, 4.73742 hours remaining, 205.914062 MB of memory in use. ENERGY: 3441000 640.9042 1889.5621 1824.0497 92.2851 -212507.7112 17853.4714 0.0000 0.0000 34684.1252 -155523.3135 300.2631 -190207.4387 -155421.9039 299.9340 -197.1145 -166.4396 563140.9695 3.0948 3.1411 PRESSURE: 3442000 -46.3541 106.485 -94.5901 106.485 277.577 -220.286 -94.5895 -220.287 -30.7402 GPRESSURE: 3442000 -13.6152 194.887 -97.4945 24.0891 284.851 -219.965 -82.5656 -229.396 20.6865 PRESSAVG: 3442000 -17.3105 19.9321 4.7461 19.9321 32.7706 6.69477 4.74607 6.69477 -2.97199 GPRESSAVG: 3442000 -17.1606 20.3809 4.89926 19.7251 32.3817 6.59384 4.24731 6.85585 -2.94761 TIMING: 3442000 CPU: 9003.14, 0.00255933/step Wall: 9003.14, 0.00255933/step, 4.66225 hours remaining, 205.914062 MB of memory in use. ENERGY: 3442000 660.1163 1925.5185 1826.1902 115.5577 -212893.3175 18314.7998 0.0000 0.0000 34506.3667 -155544.7681 298.7243 -190051.1348 -155443.2523 299.6895 66.8276 97.3074 562846.9038 4.1627 4.0912 PRESSURE: 3443000 17.7339 -215.83 44.4577 -215.831 362.541 18.6145 44.4587 18.6136 -68.5348 GPRESSURE: 3443000 31.6559 -240.472 30.5728 -191.05 420.72 -35.0095 67.514 94.0171 -32.6496 PRESSAVG: 3443000 -3.08391 11.4365 -34.7115 11.4366 29.8713 -8.99093 -34.7116 -8.99092 -4.73954 GPRESSAVG: 3443000 -3.28445 10.8596 -35.1228 11.4725 30.084 -9.00183 -34.5106 -8.67247 -4.5004 TIMING: 3443000 CPU: 9005.7, 0.00255883/step Wall: 9005.7, 0.00255883/step, 4.66062 hours remaining, 205.914062 MB of memory in use. ENERGY: 3443000 640.0580 1909.7519 1812.6334 104.7014 -213203.4780 18357.5439 0.0000 0.0000 34558.3535 -155820.4359 299.1743 -190378.7894 -155724.7402 299.3930 103.9132 139.9087 560554.2986 7.3493 7.4330 PRESSURE: 3444000 -257.292 6.91703 4.52063 6.91681 -271.318 -79.9641 4.51991 -79.9639 -69.7751 GPRESSURE: 3444000 -279.3 -13.4278 -62.0349 -67.9401 -216.245 -134.206 66.0125 -16.1275 -2.85186 PRESSAVG: 3444000 -6.91215 17.0308 27.7821 17.0308 49.2573 6.0009 27.7821 6.0009 -32.8327 GPRESSAVG: 3444000 -6.72622 17.4884 27.4341 16.9853 49.4058 5.96892 28.6038 5.74203 -33.058 TIMING: 3444000 CPU: 9008.26, 0.00256447/step Wall: 9008.26, 0.00256447/step, 4.67019 hours remaining, 205.914062 MB of memory in use. ENERGY: 3444000 634.1137 1878.0718 1840.3092 117.5144 -212953.9635 18008.4423 0.0000 0.0000 34209.0059 -156266.5060 296.1500 -190475.5119 -156175.2582 298.3192 -199.4615 -166.1322 564143.9657 3.1708 3.2072 LDB: ============= START OF LOAD BALANCING ============== 9012.28 LDB: ============== END OF LOAD BALANCING =============== 9012.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9012.28 LDB: ============= START OF LOAD BALANCING ============== 9012.54 LDB: Largest compute 5796 load 0.024154 is 20.2% of average load 0.119584 LDB: Average compute 0.001361 is 1.1% of average load 0.119584 LDB: TIME 9012.55 LOAD: AVG 0.119584 MAX 0.165813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.508 MB LDB: TIME 9012.55 LOAD: AVG 0.119584 MAX 0.165813 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: TIME 9012.55 LOAD: AVG 0.119584 MAX 0.165813 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: ============== END OF LOAD BALANCING =============== 9012.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9012.55 PRESSURE: 3445000 63.0934 -82.5052 79.9598 -82.5036 96.8702 -92.3979 79.9597 -92.3984 200.82 GPRESSURE: 3445000 110.483 -40.9116 45.1856 -74.1157 143.591 -102.423 69.0536 -87.1267 207.887 PRESSAVG: 3445000 -5.626 43.2106 2.28827 43.2107 45.5994 -15.4172 2.28828 -15.4172 -38.6619 GPRESSAVG: 3445000 -5.68243 43.0853 3.1212 43.3523 45.5186 -15.1419 1.70401 -15.4407 -38.6152 TIMING: 3445000 CPU: 9010.84, 0.00257901/step Wall: 9010.84, 0.00257901/step, 4.69594 hours remaining, 205.304688 MB of memory in use. ENERGY: 3445000 650.9296 1933.7103 1840.7031 118.1364 -213412.0981 18386.6086 0.0000 0.0000 34474.9221 -156007.0881 298.4520 -190482.0102 -155918.9928 297.9454 120.2612 153.9870 560065.4160 0.4372 0.4070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3445000 WRITING COORDINATES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3446000 -51.6725 -41.2344 -146.492 -41.2353 148.745 -48.2066 -146.493 -48.2068 53.2158 GPRESSURE: 3446000 -59.7401 -75.5061 -125.699 -13.1815 200.531 -50.5111 -125.462 -2.83176 106.828 PRESSAVG: 3446000 16.2501 -9.98662 -52.217 -9.9866 7.1665 -19.0018 -52.217 -19.0018 5.80858 GPRESSAVG: 3446000 15.9012 -9.85878 -52.7108 -10.1928 7.56188 -19.249 -51.8094 -19.2541 5.81073 TIMING: 3446000 CPU: 9013.48, 0.00264168/step Wall: 9013.48, 0.00264168/step, 4.80933 hours remaining, 205.429688 MB of memory in use. ENERGY: 3446000 651.4632 1876.7726 1833.2398 113.6586 -213091.0080 18124.9394 0.0000 0.0000 34433.5384 -156057.3959 298.0938 -190490.9343 -155960.7675 298.7541 50.0960 82.5398 560523.7998 9.7417 9.7579 PRESSURE: 3447000 -52.0356 2.7785 -107.024 2.77863 -199.485 109.851 -107.024 109.851 12.64 GPRESSURE: 3447000 -11.5037 -4.93041 -120.569 0.141826 -136.585 66.238 -44.772 134.02 18.94 PRESSAVG: 3447000 8.46529 0.888143 -6.01164 0.888143 -4.77291 20.2477 -6.01165 20.2476 -21.1095 GPRESSAVG: 3447000 8.7157 0.941637 -6.08454 1.08724 -4.84689 20.6111 -5.66862 20.0858 -21.3582 TIMING: 3447000 CPU: 9016.05, 0.00256439/step Wall: 9016.05, 0.00256439/step, 4.66791 hours remaining, 205.429688 MB of memory in use. ENERGY: 3447000 643.5739 1864.3463 1800.6523 99.4101 -212899.1061 18012.2593 0.0000 0.0000 34547.1600 -155931.7041 299.0774 -190478.8642 -155832.5875 298.5283 -79.6270 -43.0497 561362.7956 -5.8057 -5.8298 PRESSURE: 3448000 -533.901 -8.55063 149.604 -8.55042 -83.0632 19.2939 149.604 19.2934 -263.42 GPRESSURE: 3448000 -421.288 -70.1354 153.583 29.1757 -100.854 -58.0378 118.567 6.05598 -266.867 PRESSAVG: 3448000 8.14053 12.862 -5.99152 12.862 2.68023 -22.3977 -5.99152 -22.3977 -9.60631 GPRESSAVG: 3448000 8.21358 12.6592 -5.90827 12.7625 1.98554 -22.3162 -6.50971 -22.6283 -9.31569 TIMING: 3448000 CPU: 9018.61, 0.00256231/step Wall: 9018.61, 0.00256231/step, 4.66341 hours remaining, 205.429688 MB of memory in use. ENERGY: 3448000 645.2129 1848.3355 1818.4521 114.3675 -212554.1965 17886.4396 0.0000 0.0000 34233.0357 -156008.3533 296.3580 -190241.3890 -155913.7489 298.9536 -293.4614 -263.0032 564473.0180 0.4048 0.2945 LDB: ============= START OF LOAD BALANCING ============== 9022.63 LDB: ============== END OF LOAD BALANCING =============== 9022.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9022.63 LDB: ============= START OF LOAD BALANCING ============== 9022.89 LDB: Largest compute 5796 load 0.024139 is 20.2% of average load 0.119617 LDB: Average compute 0.001366 is 1.1% of average load 0.119617 LDB: TIME 9022.89 LOAD: AVG 0.119617 MAX 0.166746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.453 MB LDB: TIME 9022.89 LOAD: AVG 0.119617 MAX 0.166746 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.66 MB LDB: TIME 9022.89 LOAD: AVG 0.119617 MAX 0.166746 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.66 MB LDB: ============== END OF LOAD BALANCING =============== 9022.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9022.9 PRESSURE: 3449000 119.015 78.6244 96.763 78.624 93.7818 88.979 96.7622 88.9797 -64.8797 GPRESSURE: 3449000 174.253 -7.7337 126.555 101.958 107.422 107.76 127.398 80.3152 -45.2326 PRESSAVG: 3449000 10.0747 -31.9555 2.70515 -31.9555 13.4783 -41.6369 2.70512 -41.637 -9.99646 GPRESSAVG: 3449000 9.96103 -32.2239 2.88017 -31.4894 13.7323 -42.1557 2.10406 -41.3267 -10.1039 TIMING: 3449000 CPU: 9021.18, 0.00257194/step Wall: 9021.18, 0.00257194/step, 4.68021 hours remaining, 208.417969 MB of memory in use. ENERGY: 3449000 639.8979 1882.8075 1817.9914 91.4274 -212966.4485 18267.2007 0.0000 0.0000 34630.0174 -155637.1063 299.7947 -190267.1237 -155532.5723 298.9709 49.3057 78.8141 560373.5369 4.5189 4.5298 PRESSURE: 3450000 -26.8768 -88.9306 -85.334 -88.9307 -0.0491686 -76.3558 -85.3326 -76.3561 107.041 GPRESSURE: 3450000 -5.64148 -170.293 -90.8315 -95.3859 54.964 -101.281 -120.785 -69.6689 122.737 PRESSAVG: 3450000 -2.60218 -6.92516 2.85085 -6.92514 -17.5504 -4.08448 2.85088 -4.08448 21.9671 GPRESSAVG: 3450000 -2.99532 -6.68927 3.04288 -7.20793 -17.5578 -4.03045 3.23055 -3.99029 22.0729 TIMING: 3450000 CPU: 9023.75, 0.00257015/step Wall: 9023.75, 0.00257015/step, 4.67625 hours remaining, 208.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3450000 671.7724 1879.8177 1846.1557 114.1734 -213010.2488 18305.0086 0.0000 0.0000 34726.7836 -155466.5373 300.6324 -190193.3209 -155371.3642 300.0598 26.7049 57.3533 561795.9950 0.6048 0.5066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3450000 WRITING COORDINATES TO RESTART FILE AT STEP 3450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3451000 -302.477 -88.1373 -10.2433 -88.1354 -35.8655 -56.4513 -10.2427 -56.45 253.802 GPRESSURE: 3451000 -283.82 9.60891 11.3178 -80.8618 -3.3895 7.55312 -48.7633 -98.3231 313.851 PRESSAVG: 3451000 -49.3209 16.9764 -9.74966 16.9764 -26.5836 -3.05437 -9.74962 -3.05435 59.5611 GPRESSAVG: 3451000 -48.8424 17.3656 -9.37846 16.3655 -26.69 -3.19377 -10.06 -3.00565 59.3061 TIMING: 3451000 CPU: 9026.35, 0.00260144/step Wall: 9026.35, 0.00260144/step, 4.73246 hours remaining, 208.429688 MB of memory in use. ENERGY: 3451000 637.1837 1870.2732 1838.2007 99.3518 -212543.9068 17969.7418 0.0000 0.0000 34679.0774 -155450.0783 300.2194 -190129.1556 -155356.3098 300.5327 -28.1803 8.8806 561039.0365 -5.4478 -5.4088 PRESSURE: 3452000 363.638 -2.76083 -102.955 -2.76068 301.518 -71.0068 -102.954 -71.0059 88.6438 GPRESSURE: 3452000 407.849 -48.606 31.5786 -5.43281 285.594 -103.538 -145.173 -108.093 162.918 PRESSAVG: 3452000 28.6223 -6.85071 13.1041 -6.8507 -4.85042 17.171 13.1041 17.171 2.80423 GPRESSAVG: 3452000 28.3636 -7.04535 12.6439 -6.22614 -4.94505 17.5384 13.5828 16.939 3.12282 TIMING: 3452000 CPU: 9028.91, 0.00256019/step Wall: 9028.91, 0.00256019/step, 4.65671 hours remaining, 208.429688 MB of memory in use. ENERGY: 3452000 660.6346 1907.4799 1831.8780 107.6031 -213244.1126 18495.3431 0.0000 0.0000 34384.4688 -155856.7052 297.6690 -190241.1739 -155764.1053 299.0248 251.2668 285.4536 560111.4576 8.8587 8.8471 LDB: ============= START OF LOAD BALANCING ============== 9032.93 LDB: ============== END OF LOAD BALANCING =============== 9032.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9032.94 LDB: ============= START OF LOAD BALANCING ============== 9033.19 LDB: Largest compute 5796 load 0.022882 is 19.1% of average load 0.119608 LDB: Average compute 0.001367 is 1.1% of average load 0.119608 LDB: TIME 9033.2 LOAD: AVG 0.119608 MAX 0.165412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.641 MB LDB: TIME 9033.2 LOAD: AVG 0.119608 MAX 0.165412 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: TIME 9033.2 LOAD: AVG 0.119608 MAX 0.165412 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9033.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9033.2 PRESSURE: 3453000 168.375 -45.5553 51.3753 -45.556 -138.966 -74.8574 51.3741 -74.8566 113.829 GPRESSURE: 3453000 148.075 -158.769 -8.1217 -27.4931 -49.461 -129.926 98.5342 -48.1506 146.461 PRESSAVG: 3453000 2.59955 -3.10943 10.1196 -3.10947 -7.49843 -26.1362 10.1196 -26.1362 5.63626 GPRESSAVG: 3453000 2.66353 -3.35149 10.2807 -2.90582 -7.56793 -26.1839 10.0232 -26.3755 5.74386 TIMING: 3453000 CPU: 9031.49, 0.00257759/step Wall: 9031.49, 0.00257759/step, 4.68764 hours remaining, 205.074219 MB of memory in use. ENERGY: 3453000 619.9487 1955.0848 1823.3423 109.3934 -212921.0647 18097.1222 0.0000 0.0000 34628.1798 -155687.9935 299.7788 -190316.1733 -155600.3081 299.5472 47.7463 81.6915 561551.7307 0.2458 0.2798 PRESSURE: 3454000 -110.85 -27.5979 -10.8327 -27.5987 -4.72831 -146.38 -10.8331 -146.38 -265.917 GPRESSURE: 3454000 -118.371 -94.4581 65.8321 -38.2363 94.4782 -121.332 -118.456 -113.199 -252.978 PRESSAVG: 3454000 -49.4028 42.5534 -20.2749 42.5534 29.5435 5.864 -20.2749 5.86404 22.1392 GPRESSAVG: 3454000 -49.633 42.3803 -20.1665 42.3683 29.4681 5.71588 -20.3 6.27038 22.2158 TIMING: 3454000 CPU: 9034.06, 0.00256491/step Wall: 9034.06, 0.00256491/step, 4.66386 hours remaining, 205.074219 MB of memory in use. ENERGY: 3454000 660.7582 1857.7974 1842.2866 103.6633 -212828.7065 17925.3451 0.0000 0.0000 34534.8664 -155903.9894 298.9710 -190438.8559 -155807.5819 298.6813 -127.1649 -92.2901 560592.6699 0.7600 0.6836 PRESSURE: 3455000 86.7593 109.423 45.2498 109.423 66.0007 -64.5192 45.2497 -64.5185 -245.329 GPRESSURE: 3455000 90.3551 70.1094 41.0822 145.132 58.9298 -16.5472 25.5793 -4.06459 -143.612 PRESSAVG: 3455000 -19.5403 42.3749 -22.3431 42.375 -5.53695 -4.21765 -22.3431 -4.21768 23.2943 GPRESSAVG: 3455000 -19.4173 42.7151 -22.9347 42.4024 -5.59966 -4.21246 -21.6629 -4.32166 23.0407 TIMING: 3455000 CPU: 9036.62, 0.00256586/step Wall: 9036.62, 0.00256586/step, 4.66488 hours remaining, 205.074219 MB of memory in use. ENERGY: 3455000 622.8143 1812.5716 1839.2545 106.0791 -212799.3584 17971.4514 0.0000 0.0000 34647.0945 -155800.0929 299.9426 -190447.1874 -155699.2103 299.2202 -30.8565 1.8909 561814.1391 -0.5943 -0.6588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3455000 WRITING COORDINATES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3456000 196.155 -91.1781 48.0007 -91.1781 -49.2742 -135.397 48.0001 -135.396 -125.279 GPRESSURE: 3456000 250.261 -217.511 10.1674 -58.6772 -9.72322 -227.776 77.3164 -206.792 -126.402 PRESSAVG: 3456000 0.728447 16.8648 5.97201 16.8647 -0.132035 9.88646 5.97201 9.88645 -6.48556 GPRESSAVG: 3456000 0.563902 16.5621 6.49687 16.97 -0.151333 9.53732 5.3939 10.2461 -6.42505 TIMING: 3456000 CPU: 9039.2, 0.00257986/step Wall: 9039.2, 0.00257986/step, 4.68961 hours remaining, 205.074219 MB of memory in use. ENERGY: 3456000 657.1350 1912.5980 1843.7108 106.8999 -212771.6053 18170.8864 0.0000 0.0000 34603.7840 -155476.5911 299.5676 -190080.3751 -155381.9898 299.6560 7.2006 38.0452 562004.1099 -1.9630 -2.0042 LDB: ============= START OF LOAD BALANCING ============== 9043.22 LDB: ============== END OF LOAD BALANCING =============== 9043.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9043.23 LDB: ============= START OF LOAD BALANCING ============== 9043.48 LDB: Largest compute 5796 load 0.023692 is 19.8% of average load 0.119581 LDB: Average compute 0.001367 is 1.1% of average load 0.119581 LDB: TIME 9043.49 LOAD: AVG 0.119581 MAX 0.162194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.41 MB LDB: TIME 9043.49 LOAD: AVG 0.119581 MAX 0.162194 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.434 MB LDB: TIME 9043.49 LOAD: AVG 0.119581 MAX 0.162194 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.434 MB LDB: ============== END OF LOAD BALANCING =============== 9043.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9043.49 PRESSURE: 3457000 -9.41385 93.1972 -2.14661 93.1982 -5.03302 -115.167 -2.14701 -115.168 42.6276 GPRESSURE: 3457000 -6.88883 89.8039 -64.7491 74.4769 49.1265 -40.7778 11.2767 -72.866 94.6149 PRESSAVG: 3457000 -11.7581 16.0995 -17.8091 16.0995 8.76848 -25.7721 -17.8091 -25.7722 3.16724 GPRESSAVG: 3457000 -11.7563 15.9909 -18.1489 16.7022 8.80514 -25.1511 -17.5899 -26.2274 3.2922 TIMING: 3457000 CPU: 9041.78, 0.00257819/step Wall: 9041.78, 0.00257819/step, 4.68585 hours remaining, 206.472656 MB of memory in use. ENERGY: 3457000 624.5646 1868.9971 1833.0153 113.4875 -212682.9977 18098.2730 0.0000 0.0000 34396.1387 -155748.5215 297.7700 -190144.6601 -155664.4487 299.4899 9.3936 45.6175 563746.6660 0.0592 0.1137 PRESSURE: 3458000 224.037 -28.5793 -47.0142 -28.5796 -219.993 89.4041 -47.014 89.4035 -247.868 GPRESSURE: 3458000 275.534 -78.5595 -73.5042 111.342 -158.813 101.319 57.2598 31.3005 -265.974 PRESSAVG: 3458000 31.8676 -10.588 42.5656 -10.588 -5.00697 17.1629 42.5656 17.1629 -21.2116 GPRESSAVG: 3458000 31.6532 -10.2322 42.9866 -10.8625 -4.84963 17.2669 42.2407 17.2305 -21.2982 TIMING: 3458000 CPU: 9044.34, 0.00256157/step Wall: 9044.34, 0.00256157/step, 4.65495 hours remaining, 206.601562 MB of memory in use. ENERGY: 3458000 636.2683 1875.9764 1790.9747 101.0254 -212589.9687 17974.4842 0.0000 0.0000 34601.3463 -155609.8934 299.5465 -190211.2397 -155517.2732 298.9854 -81.2746 -49.7508 562432.0488 1.8830 1.8351 PRESSURE: 3459000 74.487 -9.15033 -117.766 -9.15005 206.693 117.028 -117.766 117.027 260.201 GPRESSURE: 3459000 136.427 -25.2713 -131.61 36.8576 169.659 17.5926 -70.331 125.726 323.451 PRESSAVG: 3459000 40.0985 -2.97046 -13.9485 -2.97047 1.67523 -10.3786 -13.9485 -10.3786 -45.166 GPRESSAVG: 3459000 40.1867 -2.90967 -13.9103 -2.9823 1.25601 -10.8519 -13.9289 -10.3199 -44.8274 TIMING: 3459000 CPU: 9046.91, 0.00256781/step Wall: 9046.91, 0.00256781/step, 4.66557 hours remaining, 206.843750 MB of memory in use. ENERGY: 3459000 616.6495 1917.1645 1821.7833 112.6699 -213176.4679 18384.1187 0.0000 0.0000 34648.5612 -155675.5208 299.9553 -190324.0821 -155579.9621 299.6822 180.4604 209.8461 560386.8865 -1.1308 -1.1282 PRESSURE: 3460000 -128.106 69.6818 -69.6682 69.6824 -86.3515 42.6825 -69.6683 42.6816 -274.583 GPRESSURE: 3460000 -159.892 78.0251 -28.5099 19.2528 -82.1955 86.7108 -44.133 -38.5354 -152.876 PRESSAVG: 3460000 -10.6274 -2.36013 -14.9937 -2.3601 16.8903 44.5068 -14.9936 44.5068 12.6189 GPRESSAVG: 3460000 -10.438 -2.47092 -14.8568 -2.46591 17.0153 44.8548 -15.2445 44.9522 12.4831 TIMING: 3460000 CPU: 9049.48, 0.00256527/step Wall: 9049.48, 0.00256527/step, 4.66024 hours remaining, 206.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460000 667.6418 1862.1943 1868.4361 110.9138 -213141.2414 18055.7105 0.0000 0.0000 34504.1912 -156072.1537 298.7054 -190576.3449 -155973.5289 299.2671 -163.0133 -131.6546 561720.6014 6.2939 6.3534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3460000 WRITING COORDINATES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9053.56 LDB: ============== END OF LOAD BALANCING =============== 9053.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9053.56 LDB: ============= START OF LOAD BALANCING ============== 9053.82 LDB: Largest compute 5785 load 0.022682 is 19.0% of average load 0.119622 LDB: Average compute 0.001367 is 1.1% of average load 0.119622 LDB: TIME 9053.82 LOAD: AVG 0.119622 MAX 0.164714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.559 MB LDB: TIME 9053.82 LOAD: AVG 0.119622 MAX 0.164714 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.766 MB LDB: TIME 9053.82 LOAD: AVG 0.119622 MAX 0.164714 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9053.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9053.83 PRESSURE: 3461000 340.174 -89.3121 -64.5959 -89.3116 222.63 -30.0626 -64.5965 -30.0621 -83.1135 GPRESSURE: 3461000 391.704 -13.2015 -131.266 -104.869 216.337 50.6571 -102.965 -40.0528 -31.425 PRESSAVG: 3461000 10.5683 23.8867 -25.1582 23.8867 -7.2928 -19.4708 -25.1582 -19.4708 -20.6136 GPRESSAVG: 3461000 10.6767 24.3118 -25.5369 23.993 -7.0357 -20.1089 -24.6521 -19.5832 -21.011 TIMING: 3461000 CPU: 9052.12, 0.00264183/step Wall: 9052.12, 0.00264183/step, 4.79858 hours remaining, 206.589844 MB of memory in use. ENERGY: 3461000 614.6263 1875.6950 1824.3981 112.4873 -212996.0854 18281.9621 0.0000 0.0000 34559.7036 -155727.2130 299.1860 -190286.9166 -155631.7838 298.3875 159.8968 192.2054 561260.2542 -5.7794 -5.7900 PRESSURE: 3462000 81.6709 -40.448 -95.7404 -40.4488 -134.023 68.4206 -95.7411 68.4213 -125.048 GPRESSURE: 3462000 119.677 40.1424 -105.807 10.0315 -121.86 0.185096 -159.954 88.9828 -72.6974 PRESSAVG: 3462000 -10.9928 5.17067 -5.18605 5.1707 -12.4513 -22.0042 -5.18605 -22.0043 24.9245 GPRESSAVG: 3462000 -10.9731 4.84831 -4.85469 5.36517 -12.4126 -22.0256 -5.79209 -22.2527 24.8744 TIMING: 3462000 CPU: 9054.68, 0.00256476/step Wall: 9054.68, 0.00256476/step, 4.65789 hours remaining, 206.792969 MB of memory in use. ENERGY: 3462000 617.6712 1884.5303 1823.7083 111.7959 -212935.4996 18090.8982 0.0000 0.0000 34746.0411 -155660.8546 300.7991 -190406.8957 -155571.3822 299.3065 -59.1334 -24.9603 561245.3461 0.4935 0.4962 PRESSURE: 3463000 2.1214 188.803 -85.3889 188.803 -41.441 -120.777 -85.3883 -120.778 -82.3697 GPRESSURE: 3463000 8.10459 196.466 -78.1191 161.844 -25.7972 -33.0238 -33.733 -96.1041 -3.00405 PRESSAVG: 3463000 13.2266 0.519927 42.5011 0.519982 -5.95056 -6.50132 42.5011 -6.50126 -16.9269 GPRESSAVG: 3463000 13.1578 0.297873 42.0575 0.545521 -6.10205 -6.63079 42.8634 -6.35862 -16.7239 TIMING: 3463000 CPU: 9057.24, 0.00255976/step Wall: 9057.24, 0.00255976/step, 4.6481 hours remaining, 206.792969 MB of memory in use. ENERGY: 3463000 618.5840 1885.2427 1803.1656 102.0914 -212956.1995 18084.1419 0.0000 0.0000 34314.1529 -156148.8210 297.0603 -190462.9739 -156053.6176 298.5318 -40.5631 -6.8989 561815.5455 -3.2169 -3.2227 PRESSURE: 3464000 -415.13 -139.748 44.7014 -139.75 -133.194 62.2439 44.7005 62.2438 -12.6387 GPRESSURE: 3464000 -434.527 -200.801 49.3883 -127.697 -48.4491 154.449 18.3799 -53.8731 18.5125 PRESSAVG: 3464000 -3.70025 16.2094 -28.9959 16.2094 15.0635 2.35495 -28.9959 2.35493 -26.9402 GPRESSAVG: 3464000 -3.96396 16.2651 -29.2497 16.029 15.2574 2.52416 -28.6765 2.16292 -27.0507 TIMING: 3464000 CPU: 9059.8, 0.00255993/step Wall: 9059.8, 0.00255993/step, 4.6477 hours remaining, 206.792969 MB of memory in use. ENERGY: 3464000 647.9588 1897.5674 1838.6362 114.0281 -212985.9778 18088.8918 0.0000 0.0000 34565.5550 -155833.3405 299.2367 -190398.8954 -155745.0389 298.2352 -186.9876 -154.8213 563133.1228 -5.1923 -5.2524 LDB: ============= START OF LOAD BALANCING ============== 9063.82 LDB: ============== END OF LOAD BALANCING =============== 9063.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9063.82 LDB: ============= START OF LOAD BALANCING ============== 9064.08 LDB: Largest compute 5786 load 0.022893 is 19.1% of average load 0.119637 LDB: Average compute 0.001369 is 1.1% of average load 0.119637 LDB: TIME 9064.08 LOAD: AVG 0.119637 MAX 0.166295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.387 MB LDB: TIME 9064.08 LOAD: AVG 0.119637 MAX 0.166295 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.387 MB LDB: TIME 9064.08 LOAD: AVG 0.119637 MAX 0.166295 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.387 MB LDB: ============== END OF LOAD BALANCING =============== 9064.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9064.09 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3465000 WRITING COORDINATES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3465000 -168.499 22.4925 -108.918 22.4908 -46.5825 -84.1377 -108.918 -84.1373 -252.238 GPRESSURE: 3465000 -101.43 41.6624 -63.968 44.3805 -34.6859 -19.7022 -40.1465 19.7924 -224.86 PRESSAVG: 3465000 8.54608 -24.2294 0.623667 -24.2294 20.8189 3.13115 0.623706 3.13114 -19.1763 GPRESSAVG: 3465000 8.83271 -24.3621 1.26143 -23.9216 20.7948 3.17217 0.483274 4.03549 -19.3802 TIMING: 3465000 CPU: 9062.42, 0.00261769/step Wall: 9062.42, 0.00261768/step, 4.75183 hours remaining, 207.417969 MB of memory in use. ENERGY: 3465000 691.0469 1860.4483 1841.8209 118.5044 -212698.6854 18021.2710 0.0000 0.0000 34637.2053 -155528.3887 299.8569 -190165.5940 -155434.4111 299.3367 -155.7729 -120.3253 563345.3630 3.3962 3.4158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3465000 WRITING VELOCITIES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3466000 -124.347 -100.531 -41.7244 -100.531 -162.843 102.993 -41.7245 102.994 -64.6908 GPRESSURE: 3466000 -64.5635 -108.433 -20.0069 -51.7253 -139.546 56.3111 -45.8205 94.6683 -53.0164 PRESSAVG: 3466000 6.23161 7.05267 -38.3887 7.0527 -5.35966 13.4328 -38.3887 13.4329 -12.5052 GPRESSAVG: 3466000 6.09807 7.27581 -38.7514 6.74232 -5.67345 13.7077 -38.1943 12.9626 -12.0334 TIMING: 3466000 CPU: 9064.99, 0.00256765/step Wall: 9064.99, 0.00256765/step, 4.66029 hours remaining, 207.417969 MB of memory in use. ENERGY: 3466000 614.6879 1915.6949 1821.9234 121.5784 -212467.5608 17879.3208 0.0000 0.0000 34434.2049 -155680.1505 298.0996 -190114.3553 -155584.3699 299.1946 -117.2935 -85.7085 561451.2345 -3.8777 -3.8696 PRESSURE: 3467000 213.001 -17.8907 -90.1585 -17.89 67.1367 -34.828 -90.1581 -34.8275 -82.2956 GPRESSURE: 3467000 241.536 21.8464 -94.0032 -36.8613 82.3544 -18.3367 -53.655 28.8918 -33.672 PRESSAVG: 3467000 36.5341 -1.17155 19.4248 -1.17155 -55.6186 -0.2973 19.4247 -0.297316 22.1508 GPRESSAVG: 3467000 36.5601 -1.2173 19.6853 -1.06458 -55.5872 -0.603952 19.36 -0.199749 21.8399 TIMING: 3467000 CPU: 9067.55, 0.0025649/step Wall: 9067.55, 0.0025649/step, 4.65457 hours remaining, 207.417969 MB of memory in use. ENERGY: 3467000 652.2327 1905.3094 1824.9445 97.1133 -212851.0043 18320.3814 0.0000 0.0000 34471.0165 -155580.0064 298.4182 -190051.0229 -155491.8473 299.5898 65.9473 96.7394 562265.4764 1.0221 0.9376 PRESSURE: 3468000 -180.883 -45.2863 -44.6252 -45.2876 37.4351 167.468 -44.6244 167.467 -221.683 GPRESSURE: 3468000 -94.5662 1.30014 -115.354 -175.912 34.8505 150.045 -44.5637 138.45 -210.975 PRESSAVG: 3468000 46.9819 9.56149 13.7333 9.5615 -23.0487 14.5132 13.7333 14.5132 -29.3001 GPRESSAVG: 3468000 47.1355 9.36461 13.6033 9.22944 -22.9333 15.1008 13.8079 14.3928 -29.5315 TIMING: 3468000 CPU: 9070.11, 0.00256017/step Wall: 9070.11, 0.00256017/step, 4.64529 hours remaining, 207.417969 MB of memory in use. ENERGY: 3468000 671.4531 1927.9563 1844.5024 95.8646 -212655.4499 17925.0107 0.0000 0.0000 34711.0075 -155479.6552 300.4959 -190190.6627 -155382.1339 299.9022 -121.7103 -90.2302 562838.6028 -1.7890 -1.7764 LDB: ============= START OF LOAD BALANCING ============== 9074.13 LDB: ============== END OF LOAD BALANCING =============== 9074.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9074.13 LDB: ============= START OF LOAD BALANCING ============== 9074.39 LDB: Largest compute 5786 load 0.023357 is 19.5% of average load 0.119594 LDB: Average compute 0.001370 is 1.1% of average load 0.119594 LDB: TIME 9074.39 LOAD: AVG 0.119594 MAX 0.164265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 9074.39 LOAD: AVG 0.119594 MAX 0.164265 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: TIME 9074.39 LOAD: AVG 0.119594 MAX 0.164265 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9074.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9074.4 PRESSURE: 3469000 -48.5514 -21.5645 91.9353 -21.5658 129.552 97.0765 91.934 97.077 -10.7293 GPRESSURE: 3469000 -9.26944 -23.7446 139.026 -57.7121 182.645 59.5691 72.7162 97.5559 -8.08557 PRESSAVG: 3469000 -5.15389 1.3598 3.58267 1.3598 15.1208 38.8715 3.58266 38.8715 -15.395 GPRESSAVG: 3469000 -5.12595 1.52513 3.71201 1.84718 14.9112 38.1769 3.20638 39.1797 -15.4694 TIMING: 3469000 CPU: 9072.69, 0.00257765/step Wall: 9072.69, 0.00257765/step, 4.67628 hours remaining, 205.941406 MB of memory in use. ENERGY: 3469000 644.1825 1910.9522 1800.2370 112.4596 -212964.7253 18304.5171 0.0000 0.0000 34467.5520 -155724.8249 298.3882 -190192.3769 -155642.9227 299.5894 23.4239 55.0967 563696.6517 -1.8093 -1.8947 PRESSURE: 3470000 99.5704 3.00037 97.1021 3.00055 42.5219 -168.261 97.1011 -168.261 -11.946 GPRESSURE: 3470000 124.694 19.8751 124.79 -45.7701 78.7293 -100.178 52.3578 -143.641 26.4201 PRESSAVG: 3470000 10.2978 -24.9459 -2.01418 -24.9459 13.7393 -3.03935 -2.01421 -3.03933 -16.2414 GPRESSAVG: 3470000 9.80711 -25.3807 -1.94962 -24.9344 13.7725 -2.57464 -2.08562 -3.07595 -16.1829 TIMING: 3470000 CPU: 9075.26, 0.00256994/step Wall: 9075.26, 0.00256994/step, 4.66159 hours remaining, 205.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470000 655.2918 1860.5094 1835.4852 119.5773 -213230.6670 18432.8924 0.0000 0.0000 34480.1408 -155846.7702 298.4972 -190326.9109 -155751.2807 299.3000 43.3821 76.6144 561827.8539 2.5986 2.4656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3470000 WRITING COORDINATES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3471000 107.491 83.145 -28.5751 83.1453 212.517 140.298 -28.5761 140.298 -20.0497 GPRESSURE: 3471000 127.954 71.3937 -58.8307 124.763 279.132 123.542 -38.2509 136.164 -8.28791 PRESSAVG: 3471000 -3.10874 3.04968 -9.92658 3.04966 -28.2405 7.19685 -9.92656 7.19686 37.8422 GPRESSAVG: 3471000 -3.05106 3.38125 -10.2954 3.35357 -28.1612 6.97661 -10.0996 7.27147 37.8796 TIMING: 3471000 CPU: 9077.85, 0.00258799/step Wall: 9077.85, 0.00258799/step, 4.69362 hours remaining, 205.941406 MB of memory in use. ENERGY: 3471000 625.6660 1861.8435 1845.3906 88.9716 -213065.6446 18198.2938 0.0000 0.0000 34475.4109 -155970.0681 298.4563 -190445.4791 -155874.8311 299.1314 99.9862 132.9328 560025.4416 2.1643 2.2225 PRESSURE: 3472000 -200.779 -18.4279 67.248 -18.4279 56.716 142.737 67.2473 142.736 -457.408 GPRESSURE: 3472000 -140.095 -71.665 58.9634 -69.854 58.1787 144.378 46.6166 132.261 -419.74 PRESSAVG: 3472000 -13.7197 -0.691484 18.1374 -0.691473 -8.90253 5.17806 18.1374 5.17805 6.83755 GPRESSAVG: 3472000 -13.8214 -0.962059 18.3027 -1.21234 -8.88829 5.1272 18.3013 5.37596 7.12639 TIMING: 3472000 CPU: 9080.41, 0.00256115/step Wall: 9080.41, 0.00256115/step, 4.64423 hours remaining, 205.941406 MB of memory in use. ENERGY: 3472000 639.7011 1936.8634 1824.1286 107.3862 -212176.8668 17640.8585 0.0000 0.0000 34470.2697 -155557.6593 298.4118 -190027.9290 -155464.5641 299.3307 -200.4901 -167.2188 562677.0918 -5.2616 -5.1944 LDB: ============= START OF LOAD BALANCING ============== 9084.43 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9084.43 LDB: =============== DONE WITH MIGRATION ================ 9084.43 LDB: ============= START OF LOAD BALANCING ============== 9084.69 LDB: Largest compute 5796 load 0.023334 is 19.5% of average load 0.119671 LDB: Average compute 0.001370 is 1.1% of average load 0.119671 LDB: TIME 9084.69 LOAD: AVG 0.119671 MAX 0.16334 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 9084.69 LOAD: AVG 0.119671 MAX 0.16334 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.797 MB LDB: TIME 9084.69 LOAD: AVG 0.119671 MAX 0.16334 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.797 MB LDB: ============== END OF LOAD BALANCING =============== 9084.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9084.7 PRESSURE: 3473000 -27.0914 -27.2767 -190.011 -27.2768 -226.593 49.9127 -190.011 49.9123 -25.5377 GPRESSURE: 3473000 -47.0033 -0.708766 -177.661 32.9376 -162.721 35.1124 -184.196 89.1243 11.5217 PRESSAVG: 3473000 24.9191 -14.9001 16.8258 -14.9001 -29.2067 18.6207 16.8259 18.6206 10.1001 GPRESSAVG: 3473000 25.1794 -14.4419 16.6814 -14.7281 -29.2405 18.7848 16.8259 18.5271 9.93775 TIMING: 3473000 CPU: 9082.99, 0.00258066/step Wall: 9082.99, 0.00258067/step, 4.67889 hours remaining, 205.871094 MB of memory in use. ENERGY: 3473000 672.3874 1850.0421 1810.4482 107.8007 -213043.5095 18047.7194 0.0000 0.0000 34664.6602 -155890.4515 300.0946 -190555.1117 -155801.5253 299.2072 -93.0741 -66.0675 560564.8738 1.9375 1.9589 PRESSURE: 3474000 -169.983 90.4206 187.845 90.4201 109.921 -45.6135 187.846 -45.6142 -135.668 GPRESSURE: 3474000 -156.694 47.8061 337.368 70.7838 175.129 -88.926 137.117 -25.0789 -114.391 PRESSAVG: 3474000 16.7717 -12.2124 -39.1217 -12.2124 -1.26451 -6.78751 -39.1217 -6.7875 0.931748 GPRESSAVG: 3474000 16.919 -12.8761 -39.008 -12.355 -1.37267 -6.79074 -39.0539 -6.92692 0.918549 TIMING: 3474000 CPU: 9085.56, 0.00256677/step Wall: 9085.56, 0.00256677/step, 4.65298 hours remaining, 205.871094 MB of memory in use. ENERGY: 3474000 659.2225 1886.9584 1836.0509 107.3040 -213142.0648 18235.8498 0.0000 0.0000 34357.2686 -156059.4105 297.4335 -190416.6792 -155973.0673 298.4804 -65.2433 -31.9851 560990.9377 5.4797 5.4883 PRESSURE: 3475000 -163.186 -154.76 188.682 -154.759 -118.73 -191.005 188.682 -191.005 -145.141 GPRESSURE: 3475000 -175.067 -122.437 206.222 -180.69 -94.2483 -136.936 53.0733 -209.856 -63.0473 PRESSAVG: 3475000 19.5734 2.24147 -6.62235 2.2415 -15.1198 -32.6227 -6.62235 -32.6228 -4.47818 GPRESSAVG: 3475000 19.4199 2.00576 -6.44529 2.28816 -14.5967 -32.7214 -6.78393 -32.99 -4.67543 TIMING: 3475000 CPU: 9088.12, 0.00256512/step Wall: 9088.12, 0.00256512/step, 4.64928 hours remaining, 205.871094 MB of memory in use. ENERGY: 3475000 643.9722 1879.7115 1859.9693 111.9407 -212377.6912 17847.4775 0.0000 0.0000 34478.1306 -155556.4894 298.4798 -190034.6200 -155463.1977 298.8208 -142.3521 -110.7877 562870.3706 -0.0082 0.0493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3475000 WRITING COORDINATES TO RESTART FILE AT STEP 3475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3476000 217.281 -7.50755 13.3749 -7.50784 19.8325 235.915 13.3759 235.915 192.955 GPRESSURE: 3476000 224.618 10.3871 36.0607 15.6465 117.348 202.995 -60.1553 256.179 188.583 PRESSAVG: 3476000 12.0265 0.937379 0.817941 0.93742 -22.7983 14.1771 0.817934 14.1771 14.0129 GPRESSAVG: 3476000 12.2537 1.19504 1.25305 0.61778 -23.0001 14.02 0.399882 14.2833 14.261 TIMING: 3476000 CPU: 9090.81, 0.00269197/step Wall: 9090.81, 0.00269197/step, 4.87845 hours remaining, 205.996094 MB of memory in use. ENERGY: 3476000 646.2967 1860.2018 1833.3522 102.4956 -213375.1635 18512.5173 0.0000 0.0000 34940.1168 -155480.1832 302.4793 -190420.3000 -155383.8225 299.2577 143.3565 176.8498 561880.3107 1.0804 1.1715 LDB: ============= START OF LOAD BALANCING ============== 9094.83 LDB: ============== END OF LOAD BALANCING =============== 9094.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9094.83 LDB: ============= START OF LOAD BALANCING ============== 9095.09 LDB: Largest compute 5785 load 0.022984 is 19.2% of average load 0.119642 LDB: Average compute 0.001360 is 1.1% of average load 0.119642 LDB: TIME 9095.09 LOAD: AVG 0.119642 MAX 0.165992 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 9095.1 LOAD: AVG 0.119642 MAX 0.165992 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: TIME 9095.1 LOAD: AVG 0.119642 MAX 0.165992 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: ============== END OF LOAD BALANCING =============== 9095.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9095.1 PRESSURE: 3477000 -288.712 39.1461 -0.550988 39.1463 183.818 32.8647 -0.551243 32.8652 -43.0823 GPRESSURE: 3477000 -227.027 77.3199 -62.1779 52.9662 206.457 26.9012 74.8359 52.2931 -27.6348 PRESSAVG: 3477000 26.1466 0.955537 4.98757 0.955552 9.58179 8.97829 4.98759 8.97831 -30.709 GPRESSAVG: 3477000 25.942 1.21533 4.23144 1.13503 9.71845 9.26455 5.18253 8.95498 -30.479 TIMING: 3477000 CPU: 9093.39, 0.00257303/step Wall: 9093.39, 0.00257303/step, 4.66218 hours remaining, 204.308594 MB of memory in use. ENERGY: 3477000 642.6615 1912.7238 1785.2258 97.9402 -212823.9278 18013.4404 0.0000 0.0000 34982.4075 -155389.5286 302.8454 -190371.9361 -155300.2683 299.5692 -49.3253 -16.0683 561359.7096 1.6731 1.7271 PRESSURE: 3478000 267.838 -31.2327 -31.0833 -31.2331 -149.139 -52.5384 -31.0843 -52.5377 -227.706 GPRESSURE: 3478000 312.718 -76.9439 -76.5694 -89.3591 -104.68 -109.264 35.4059 22.3731 -220.386 PRESSAVG: 3478000 -9.98815 16.2862 0.609322 16.2862 -8.76009 20.1954 0.609288 20.1954 6.18096 GPRESSAVG: 3478000 -9.99981 16.17 0.409894 16.3114 -8.67667 20.5343 1.02521 20.097 6.16958 TIMING: 3478000 CPU: 9095.95, 0.00256332/step Wall: 9095.95, 0.00256332/step, 4.64388 hours remaining, 204.308594 MB of memory in use. ENERGY: 3478000 664.8732 1879.2115 1850.6288 107.5738 -213136.8014 18323.7208 0.0000 0.0000 34537.4481 -155773.3452 298.9933 -190310.7933 -155677.9627 299.5794 -36.3354 -4.1160 563891.5897 -4.1891 -4.1690 PRESSURE: 3479000 20.2457 -20.471 -125.648 -20.4704 57.6044 -29.1028 -125.647 -29.1035 25.8489 GPRESSURE: 3479000 95.2124 -35.0558 -113.032 -53.8339 51.1179 -70.8429 -107.376 -24.3517 43.4575 PRESSAVG: 3479000 23.1875 16.9235 -12.1855 16.9235 -24.0623 -16.6435 -12.1855 -16.6436 22.9404 GPRESSAVG: 3479000 23.0877 16.9775 -12.1228 17.2797 -23.8639 -17.0296 -12.3184 -16.4929 22.812 TIMING: 3479000 CPU: 9098.51, 0.00256152/step Wall: 9098.51, 0.00256152/step, 4.63991 hours remaining, 204.308594 MB of memory in use. ENERGY: 3479000 639.8239 1842.6578 1840.4638 110.8285 -213234.4659 18425.6048 0.0000 0.0000 34499.0210 -155876.0662 298.6607 -190375.0871 -155786.9837 298.7107 34.5663 63.2626 564156.5315 7.3552 7.3453 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3480000 WRITING COORDINATES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3480000 -31.9838 29.0003 62.019 28.9997 -45.2668 218.026 62.0193 218.027 -138.931 GPRESSURE: 3480000 16.5453 92.25 12.0537 -56.9719 -30.7919 213.813 159.055 158.985 -99.558 PRESSAVG: 3480000 4.2789 27.5437 -3.72662 27.5437 -3.03511 -11.4129 -3.72665 -11.4129 10.8824 GPRESSAVG: 3480000 4.25912 27.5043 -3.76027 27.6223 -3.20575 -11.062 -3.58571 -11.8132 11.1498 TIMING: 3480000 CPU: 9101.11, 0.00259546/step Wall: 9101.11, 0.00259546/step, 4.70066 hours remaining, 204.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480000 667.5020 1870.7296 1817.1945 104.0897 -212674.1722 17981.8786 0.0000 0.0000 34677.7673 -155555.0105 300.2081 -190232.7778 -155466.1554 299.6595 -72.0604 -37.9349 561254.5213 4.0421 4.0677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3480000 WRITING VELOCITIES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9105.13 LDB: ============== END OF LOAD BALANCING =============== 9105.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9105.13 LDB: ============= START OF LOAD BALANCING ============== 9105.39 LDB: Largest compute 5785 load 0.023385 is 19.6% of average load 0.119591 LDB: Average compute 0.001359 is 1.1% of average load 0.119591 LDB: TIME 9105.39 LOAD: AVG 0.119591 MAX 0.164959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.594 MB LDB: TIME 9105.39 LOAD: AVG 0.119591 MAX 0.164959 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.594 MB LDB: TIME 9105.39 LOAD: AVG 0.119591 MAX 0.164959 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.594 MB LDB: ============== END OF LOAD BALANCING =============== 9105.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9105.4 PRESSURE: 3481000 -50.1026 -199.616 -41.401 -199.617 40.0282 116.362 -41.4012 116.362 -56.8353 GPRESSURE: 3481000 -81.685 -83.4067 -87.6879 -272.248 93.117 150.81 122.217 52.8953 10.4334 PRESSAVG: 3481000 -2.34189 19.2205 15.3649 19.2205 8.16115 2.83337 15.365 2.83335 -9.87685 GPRESSAVG: 3481000 -1.83573 19.3165 15.9417 19.0891 7.79185 2.85964 15.0328 2.74664 -10.0485 TIMING: 3481000 CPU: 9103.69, 0.0025808/step Wall: 9103.69, 0.0025808/step, 4.6734 hours remaining, 205.207031 MB of memory in use. ENERGY: 3481000 665.4147 1900.1697 1818.4954 105.4214 -213025.5729 18209.5332 0.0000 0.0000 34367.8373 -155958.7013 297.5250 -190326.5386 -155866.4849 299.0091 -22.3032 7.2885 562079.9425 -1.3525 -1.3641 PRESSURE: 3482000 -181.424 -156.559 114.792 -156.56 173.442 -104.056 114.792 -104.056 336.881 GPRESSURE: 3482000 -93.0214 -186.958 17.6316 -183.28 238.625 -123.871 150.31 -48.5887 284.9 PRESSAVG: 3482000 23.0692 -19.5766 1.79107 -19.5766 -24.482 7.38432 1.79106 7.38428 -4.85685 GPRESSAVG: 3482000 22.7646 -19.5418 1.58606 -19.497 -24.5031 7.24256 2.01533 7.62349 -4.69697 TIMING: 3482000 CPU: 9106.25, 0.00256441/step Wall: 9106.25, 0.00256441/step, 4.64301 hours remaining, 205.410156 MB of memory in use. ENERGY: 3482000 660.9991 1869.9540 1793.8674 95.4955 -213079.3504 18311.5710 0.0000 0.0000 34650.2849 -155697.1785 299.9702 -190347.4633 -155603.9086 299.0048 109.6329 143.5013 561912.5910 -2.0899 -2.1452 PRESSURE: 3483000 34.3486 103.527 19.8659 103.527 -4.54795 97.0097 19.8666 97.0105 -48.2284 GPRESSURE: 3483000 77.9152 96.2815 67.7364 51.1237 18.6202 52.8574 38.8286 -6.53953 -7.21787 PRESSAVG: 3483000 17.1709 8.6893 -0.577932 8.68929 12.8725 -7.31601 -0.577935 -7.31607 -17.5333 GPRESSAVG: 3483000 17.3601 8.7602 -0.46033 8.639 12.8977 -7.63087 -0.837077 -7.46565 -17.5287 TIMING: 3483000 CPU: 9108.81, 0.00256121/step Wall: 9108.81, 0.00256121/step, 4.63651 hours remaining, 205.613281 MB of memory in use. ENERGY: 3483000 658.6994 1915.7131 1854.6281 101.6667 -212682.8555 18211.7130 0.0000 0.0000 34675.8976 -155264.5375 300.1919 -189940.4351 -155180.0868 299.6879 -6.1426 29.7725 563059.9993 4.1700 4.2430 PRESSURE: 3484000 -21.0645 15.4517 77.1397 15.4526 122.871 -25.3238 77.1409 -25.323 234.232 GPRESSURE: 3484000 -16.2464 -10.436 23.3943 54.5062 152.897 -66.8957 46.9227 -44.996 289.215 PRESSAVG: 3484000 24.7051 14.1129 2.86959 14.1129 -29.1631 37.5797 2.86959 37.5797 -9.48575 GPRESSAVG: 3484000 24.678 14.012 3.00989 14.3584 -29.0196 37.6536 2.84582 37.7218 -9.37551 TIMING: 3484000 CPU: 9111.38, 0.00256569/step Wall: 9111.38, 0.00256569/step, 4.64391 hours remaining, 205.613281 MB of memory in use. ENERGY: 3484000 668.3338 1920.0435 1860.5170 109.0995 -212828.4115 18313.0507 0.0000 0.0000 34585.4756 -155371.8913 299.4091 -189957.3669 -155285.6093 300.1051 112.0129 141.9551 564450.0213 -4.6479 -4.5724 LDB: ============= START OF LOAD BALANCING ============== 9115.4 LDB: ============== END OF LOAD BALANCING =============== 9115.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9115.4 LDB: ============= START OF LOAD BALANCING ============== 9115.66 LDB: Largest compute 5785 load 0.022776 is 19.0% of average load 0.119596 LDB: Average compute 0.001368 is 1.1% of average load 0.119596 LDB: TIME 9115.66 LOAD: AVG 0.119596 MAX 0.163963 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.238 MB LDB: TIME 9115.66 LOAD: AVG 0.119596 MAX 0.163963 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.441 MB LDB: TIME 9115.66 LOAD: AVG 0.119596 MAX 0.163963 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.441 MB LDB: ============== END OF LOAD BALANCING =============== 9115.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9115.67 PRESSURE: 3485000 -319.534 -179.017 71.8552 -179.017 -167.209 -111.209 71.8552 -111.208 -21.9563 GPRESSURE: 3485000 -280.434 -140.88 -8.56074 -143.131 -154.74 -65.3169 106.29 -125.107 28.3955 PRESSAVG: 3485000 -11.5442 7.9499 -33.9703 7.94994 10.8212 9.74114 -33.9703 9.74113 -8.48059 GPRESSAVG: 3485000 -11.9809 8.20335 -34.2109 7.75685 10.9656 9.48746 -33.3557 9.50312 -8.54069 TIMING: 3485000 CPU: 9113.96, 0.00258091/step Wall: 9113.96, 0.00258091/step, 4.67074 hours remaining, 206.585938 MB of memory in use. ENERGY: 3485000 650.3369 1893.7347 1811.9536 100.8077 -212449.6395 17974.1887 0.0000 0.0000 34420.0404 -155598.5776 297.9769 -190018.6180 -155502.5873 299.3284 -169.5662 -135.5929 564700.2186 -3.0679 -3.1853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3485000 WRITING COORDINATES TO RESTART FILE AT STEP 3485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3486000 269.894 9.007 117.4 9.00843 100.911 99.1137 117.401 99.1135 165.421 GPRESSURE: 3486000 278.583 67.519 96.6676 -121.239 150.497 49.0994 84.9207 140.273 203.553 PRESSAVG: 3486000 13.675 3.60033 4.36214 3.6003 -19.0094 32.7778 4.36213 32.7778 -3.34934 GPRESSAVG: 3486000 13.837 3.34752 4.38228 3.1922 -19.1643 32.925 4.27777 33.2799 -3.47043 TIMING: 3486000 CPU: 9116.55, 0.00258947/step Wall: 9116.55, 0.00258947/step, 4.6855 hours remaining, 206.585938 MB of memory in use. ENERGY: 3486000 673.7803 1849.1435 1800.6053 111.4640 -213278.8812 18439.8503 0.0000 0.0000 34467.1119 -155936.9259 298.3844 -190404.0378 -155843.7165 299.2461 178.7418 210.8777 560129.9871 -2.8946 -2.9326 PRESSURE: 3487000 14.9198 -65.306 -155.944 -65.3067 34.0733 166.122 -155.945 166.121 34.8585 GPRESSURE: 3487000 56.4589 -71.9136 -202.939 -97.2848 17.3878 75.4992 -179.605 187.423 117.078 PRESSAVG: 3487000 8.40797 8.30004 -36.2149 8.30005 17.2766 20.5221 -36.215 20.5221 -24.8613 GPRESSAVG: 3487000 8.23115 8.59807 -36.0044 8.62532 17.3093 20.6151 -36.3524 20.3176 -24.6323 TIMING: 3487000 CPU: 9119.11, 0.00255769/step Wall: 9119.11, 0.00255769/step, 4.62729 hours remaining, 206.656250 MB of memory in use. ENERGY: 3487000 658.7271 1872.8973 1840.8456 110.9615 -213178.3890 18278.1619 0.0000 0.0000 34703.7391 -155713.0565 300.4329 -190416.7956 -155619.5408 298.7251 27.9505 63.6415 561641.7218 0.2744 0.3027 PRESSURE: 3488000 221.203 33.4346 -74.0441 33.4343 -99.5856 191.808 -74.0434 191.807 196.675 GPRESSURE: 3488000 226.68 28.4374 -28.2031 17.3032 -84.7269 169.661 -105.089 178.934 275.811 PRESSAVG: 3488000 -6.79243 10.1685 14.8368 10.1685 22.8034 -1.61801 14.8368 -1.61802 -13.4953 GPRESSAVG: 3488000 -6.44691 10.0451 14.7252 10.2859 22.9083 -2.17415 15.08 -1.22161 -13.4709 TIMING: 3488000 CPU: 9121.68, 0.00256833/step Wall: 9121.68, 0.00256833/step, 4.64583 hours remaining, 206.656250 MB of memory in use. ENERGY: 3488000 616.8853 2008.5873 1823.4675 96.4868 -213101.0392 18391.5386 0.0000 0.0000 34555.8708 -155608.2027 299.1528 -190164.0736 -155520.4098 298.6726 106.0975 139.2549 564245.6395 0.8385 0.9968 LDB: ============= START OF LOAD BALANCING ============== 9125.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9125.7 LDB: =============== DONE WITH MIGRATION ================ 9125.7 LDB: ============= START OF LOAD BALANCING ============== 9125.96 LDB: Largest compute 5785 load 0.023644 is 19.8% of average load 0.119618 LDB: Average compute 0.001356 is 1.1% of average load 0.119618 LDB: TIME 9125.96 LOAD: AVG 0.119618 MAX 0.164595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.285 MB LDB: TIME 9125.96 LOAD: AVG 0.119618 MAX 0.164595 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.402 MB LDB: TIME 9125.96 LOAD: AVG 0.119618 MAX 0.164595 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.402 MB LDB: ============== END OF LOAD BALANCING =============== 9125.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9125.97 PRESSURE: 3489000 -55.0003 -190.139 -23.3336 -190.138 -145.105 18.8833 -23.333 18.8842 -104.79 GPRESSURE: 3489000 -31.7873 -149.925 -19.7155 -211.09 -125.39 32.3578 -79.7711 19.805 -50.6559 PRESSAVG: 3489000 -0.330642 -4.66841 22.9336 -4.66841 -5.69459 -13.238 22.9336 -13.2381 -8.59896 GPRESSAVG: 3489000 -0.336429 -4.73064 23.2217 -4.65765 -5.52953 -12.9209 22.9118 -13.4169 -8.61498 TIMING: 3489000 CPU: 9124.26, 0.00258935/step Wall: 9124.26, 0.00258935/step, 4.68313 hours remaining, 205.796875 MB of memory in use. ENERGY: 3489000 638.2300 1940.8921 1844.9974 109.1083 -213074.5335 18204.6078 0.0000 0.0000 34529.5794 -155807.1186 298.9252 -190336.6980 -155715.8345 299.9188 -101.6318 -69.2777 562540.7679 -4.8747 -4.8270 PRESSURE: 3490000 12.7048 27.6658 39.8176 27.6658 91.7553 141.983 39.8171 141.984 35.4233 GPRESSURE: 3490000 22.2155 29.8945 -107.201 36.5414 104.27 130.064 135.18 85.6134 120.176 PRESSAVG: 3490000 -4.99917 -9.95939 -38.4652 -9.95938 -0.800732 0.817483 -38.4652 0.817393 20.9422 GPRESSAVG: 3490000 -5.13775 -9.90141 -38.3518 -9.91211 -0.991192 0.281066 -38.864 0.911443 21.2117 TIMING: 3490000 CPU: 9126.83, 0.00256556/step Wall: 9126.83, 0.00256556/step, 4.63938 hours remaining, 206.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490000 670.1649 1846.6752 1821.4349 108.2431 -213398.6990 18521.3135 0.0000 0.0000 34605.8586 -155825.0089 299.5856 -190430.8674 -155725.7220 298.9425 46.6278 82.2205 561572.3530 5.0474 5.0276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3490000 WRITING COORDINATES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3491000 -19.772 -128.718 -80.6005 -128.718 0.30774 96.0448 -80.6006 96.0436 -126.893 GPRESSURE: 3491000 -4.13906 -100.378 -62.6227 -107.416 46.5552 18.6432 -59.498 145.89 -87.7097 PRESSAVG: 3491000 -46.1053 0.146388 -9.64441 0.146386 23.8455 -20.3506 -9.64437 -20.3506 15.2318 GPRESSAVG: 3491000 -45.8275 0.155 -9.35162 0.00330517 24.0015 -20.0363 -9.14792 -20.4216 15.1415 TIMING: 3491000 CPU: 9129.48, 0.00265344/step Wall: 9129.48, 0.00265344/step, 4.79757 hours remaining, 206.066406 MB of memory in use. ENERGY: 3491000 647.2886 1886.5476 1828.9525 102.4190 -213114.4269 18122.7521 0.0000 0.0000 34526.8309 -155999.6362 298.9014 -190526.4671 -155909.7958 298.4141 -48.7857 -15.0979 561942.0669 -2.3426 -2.2282 PRESSURE: 3492000 -4.63605 -22.5178 -102.706 -22.5171 -184.325 -29.5423 -102.707 -29.5431 105.208 GPRESSURE: 3492000 -5.60196 36.2904 -41.9812 -53.3358 -121.685 -67.5403 -169.495 -62.96 150.984 PRESSAVG: 3492000 -9.26126 -24.8149 4.7012 -24.8149 3.88639 -13.2757 4.70118 -13.2756 15.8598 GPRESSAVG: 3492000 -9.27124 -24.4444 3.98629 -25.4014 4.0054 -13.4048 4.8999 -13.2701 15.7659 TIMING: 3492000 CPU: 9132.05, 0.00256335/step Wall: 9132.05, 0.00256335/step, 4.63397 hours remaining, 206.066406 MB of memory in use. ENERGY: 3492000 657.1207 1863.6969 1817.8307 111.4868 -212921.9036 18223.1162 0.0000 0.0000 34486.7393 -155761.9129 298.5544 -190248.6522 -155672.1972 298.5772 -27.9178 7.8990 561900.2871 3.4950 3.5000 LDB: ============= START OF LOAD BALANCING ============== 9136.07 LDB: ============== END OF LOAD BALANCING =============== 9136.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9136.07 LDB: ============= START OF LOAD BALANCING ============== 9136.32 LDB: Largest compute 5796 load 0.023357 is 19.5% of average load 0.119628 LDB: Average compute 0.001357 is 1.1% of average load 0.119628 LDB: TIME 9136.33 LOAD: AVG 0.119628 MAX 0.165415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.25 MB LDB: TIME 9136.33 LOAD: AVG 0.119628 MAX 0.165415 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.449 MB LDB: TIME 9136.33 LOAD: AVG 0.119628 MAX 0.165415 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.449 MB LDB: ============== END OF LOAD BALANCING =============== 9136.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9136.33 PRESSURE: 3493000 274.709 -0.0508492 -42.0998 -0.050462 98.5841 1.30286 -42.1001 1.30336 -165.824 GPRESSURE: 3493000 282.127 2.50175 49.0357 -110.858 126.738 93.21 -201.703 -20.4019 -108.405 PRESSAVG: 3493000 27.4904 -25.3407 11.0058 -25.3407 -17.2934 24.3499 11.0058 24.3499 -20.4137 GPRESSAVG: 3493000 27.3442 -25.18 11.4453 -25.334 -17.3007 24.617 10.7107 23.9918 -20.1243 TIMING: 3493000 CPU: 9134.63, 0.00257843/step Wall: 9134.63, 0.00257843/step, 4.66051 hours remaining, 205.101562 MB of memory in use. ENERGY: 3493000 631.7319 1953.4311 1819.9913 103.8374 -212910.7187 18266.4207 0.0000 0.0000 34307.0571 -155828.2492 296.9988 -190135.3062 -155735.6719 299.2687 69.1566 100.1534 562354.1080 -3.4056 -3.3602 PRESSURE: 3494000 -92.436 -29.6073 -128.573 -29.6073 -286.694 207.117 -128.572 207.116 129.539 GPRESSURE: 3494000 -68.0053 16.4661 -137.358 -68.8002 -167.435 149.685 -97.3336 229.548 94.4624 PRESSAVG: 3494000 39.6956 -1.87844 18.1555 -1.87846 -47.9724 -3.99422 18.1555 -3.99416 23.8999 GPRESSAVG: 3494000 39.7428 -1.39574 18.2843 -1.72679 -47.7472 -4.44827 18.0785 -3.45177 23.62 TIMING: 3494000 CPU: 9137.19, 0.00256091/step Wall: 9137.19, 0.00256091/step, 4.62813 hours remaining, 205.101562 MB of memory in use. ENERGY: 3494000 650.0260 1848.3701 1838.3582 110.3665 -212551.3277 17940.5479 0.0000 0.0000 34603.1159 -155560.5431 299.5618 -190163.6590 -155463.0310 299.7709 -83.1969 -46.9925 562415.5744 5.2077 5.2052 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3495000 WRITING COORDINATES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3495000 -296.313 9.77162 34.6935 9.77164 -89.5865 -115.134 34.6932 -115.134 -13.9671 GPRESSURE: 3495000 -194.392 36.0632 162.283 -46.8027 -74.7618 -130.591 -11.588 -55.1476 -23.566 PRESSAVG: 3495000 -7.16884 34.8144 -4.54544 34.8144 -12.0012 34.4127 -4.54544 34.4127 -6.57115 GPRESSAVG: 3495000 -6.93946 34.7685 -5.25913 35.4644 -12.2018 34.5038 -4.22146 34.771 -6.45192 TIMING: 3495000 CPU: 9139.79, 0.00260473/step Wall: 9139.79, 0.00260473/step, 4.7066 hours remaining, 205.101562 MB of memory in use. ENERGY: 3495000 672.9811 1888.1718 1834.2873 91.7187 -212873.8605 17984.7210 0.0000 0.0000 34627.5076 -155774.4730 299.7730 -190401.9806 -155667.2242 299.8313 -133.2890 -97.5733 561509.4876 -8.5804 -8.5311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3495000 PRESSURE: 3496000 -137.108 -153.323 27.5962 -153.324 115.942 98.8495 27.5961 98.8496 265.307 GPRESSURE: 3496000 -39.6514 -76.9245 69.4773 -196.13 117.767 38.3864 -38.0368 113.23 262.319 PRESSAVG: 3496000 10.1847 7.82062 27.3941 7.8206 12.1125 -6.42952 27.3941 -6.42952 -19.9104 GPRESSAVG: 3496000 10.5754 8.24672 27.3278 7.03585 12.1258 -6.17128 27.417 -6.67491 -20.0029 TIMING: 3496000 CPU: 9142.36, 0.00256674/step Wall: 9142.36, 0.00256674/step, 4.63724 hours remaining, 205.101562 MB of memory in use. ENERGY: 3496000 646.1977 1881.1876 1827.8145 110.3812 -213077.2258 18402.0167 0.0000 0.0000 34411.9208 -155797.7073 297.9066 -190209.6281 -155712.2401 298.7440 81.3804 113.4783 562907.3606 0.7956 0.8994 LDB: ============= START OF LOAD BALANCING ============== 9146.38 LDB: ============== END OF LOAD BALANCING =============== 9146.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9146.38 LDB: ============= START OF LOAD BALANCING ============== 9146.64 LDB: Largest compute 5796 load 0.024648 is 20.6% of average load 0.119604 LDB: Average compute 0.001362 is 1.1% of average load 0.119604 LDB: TIME 9146.64 LOAD: AVG 0.119604 MAX 0.164794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.441 MB LDB: TIME 9146.64 LOAD: AVG 0.119604 MAX 0.164794 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.648 MB LDB: TIME 9146.64 LOAD: AVG 0.119604 MAX 0.164794 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.648 MB LDB: ============== END OF LOAD BALANCING =============== 9146.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9146.65 PRESSURE: 3497000 -80.1755 -119.988 25.0388 -119.988 -149.881 -164.285 25.0391 -164.285 -108.191 GPRESSURE: 3497000 -29.5057 -226.545 21.0686 -96.9511 -125.64 -247.924 -13.1202 -116.175 -75.3473 PRESSAVG: 3497000 -1.05546 15.2394 -5.27011 15.2394 -25.105 10.942 -5.27014 10.942 28.7201 GPRESSAVG: 3497000 -1.18965 14.9104 -4.90164 15.8719 -25.0184 10.9672 -5.72806 10.6976 28.804 TIMING: 3497000 CPU: 9144.94, 0.00257759/step Wall: 9144.94, 0.00257759/step, 4.65614 hours remaining, 206.066406 MB of memory in use. ENERGY: 3497000 655.9218 1913.3007 1819.5677 106.9504 -212848.4858 18061.7738 0.0000 0.0000 34675.2495 -155615.7219 300.1863 -190290.9713 -155518.3368 298.8129 -112.7491 -76.8309 563040.0232 0.8532 0.8653 PRESSURE: 3498000 53.3642 -8.07754 101.798 -8.07637 -138.819 22.0205 101.798 22.0223 75.9242 GPRESSURE: 3498000 102.15 -38.2982 111.953 -28.9859 -129.316 10.2093 75.7973 -51.6156 109.643 PRESSAVG: 3498000 12.8109 -5.51552 -30.008 -5.51551 -11.3792 33.5895 -30.008 33.5895 -10.8406 GPRESSAVG: 3498000 12.4713 -5.68629 -30.1328 -5.81551 -11.3383 33.7695 -29.9136 32.9168 -10.6298 TIMING: 3498000 CPU: 9147.51, 0.00257075/step Wall: 9147.51, 0.00257075/step, 4.64306 hours remaining, 206.066406 MB of memory in use. ENERGY: 3498000 673.7353 1931.8040 1810.3989 94.2726 -212789.0831 18199.1893 0.0000 0.0000 34769.1516 -155310.5314 300.9992 -190079.6831 -155218.8984 299.9443 -3.1769 27.4923 562818.8775 -3.1363 -3.1656 PRESSURE: 3499000 108.907 4.22688 -86.6006 4.22783 -135.413 113.221 -86.6006 113.221 19.8017 GPRESSURE: 3499000 111.164 -55.5587 -161.129 22.4107 -90.6296 71.7901 -64.8462 139.165 77.2665 PRESSAVG: 3499000 -8.12764 35.2532 -5.22561 35.2533 -4.12975 10.3683 -5.22561 10.3683 8.88456 GPRESSAVG: 3499000 -7.83572 34.9321 -5.14587 35.6596 -4.33733 10.1151 -5.18896 10.5366 8.86906 TIMING: 3499000 CPU: 9150.07, 0.00256567/step Wall: 9150.07, 0.00256567/step, 4.63318 hours remaining, 206.066406 MB of memory in use. ENERGY: 3499000 613.1433 1915.6987 1856.6501 100.0667 -212605.7657 18003.0689 0.0000 0.0000 34720.0206 -155397.1174 300.5739 -190117.1380 -155292.6233 300.4598 -2.2347 32.6003 562156.4882 -1.1243 -1.1013 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3500000 WRITING COORDINATES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3500000 83.552 174.065 -30.2009 174.065 312.044 113.933 -30.1999 113.933 163.469 GPRESSURE: 3500000 90.1545 186.697 -80.7291 209.695 356.354 170.12 -14.0057 48.5832 209.878 PRESSAVG: 3500000 -9.08665 24.4921 -18.4355 24.4922 -0.139877 -34.9762 -18.4355 -34.9762 -4.87166 GPRESSAVG: 3500000 -9.29844 25.017 -19.0796 23.9187 -0.08591 -35.4592 -17.9016 -34.8198 -4.74381 TIMING: 3500000 CPU: 9152.66, 0.00258453/step Wall: 9152.66, 0.00258453/step, 4.66651 hours remaining, 206.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500000 655.4845 1924.5244 1854.9992 117.0947 -213716.6245 18671.1560 0.0000 0.0000 34676.0736 -155817.2921 300.1934 -190493.3657 -155728.2204 299.3425 186.3552 218.7953 561240.7313 -4.6994 -4.7094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500000 WRITING VELOCITIES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9156.69 LDB: ============== END OF LOAD BALANCING =============== 9156.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9156.69 LDB: ============= START OF LOAD BALANCING ============== 9156.94 LDB: Largest compute 5796 load 0.023673 is 19.8% of average load 0.119533 LDB: Average compute 0.001366 is 1.1% of average load 0.119533 LDB: TIME 9156.95 LOAD: AVG 0.119533 MAX 0.162777 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.93 MB LDB: TIME 9156.95 LOAD: AVG 0.119533 MAX 0.162777 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.93 MB LDB: TIME 9156.95 LOAD: AVG 0.119533 MAX 0.162777 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.93 MB LDB: ============== END OF LOAD BALANCING =============== 9156.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9156.95 PRESSURE: 3501000 81.2172 -135.997 119.425 -135.997 100.597 -10.0755 119.424 -10.0766 -85.9809 GPRESSURE: 3501000 108.446 -140.331 97.3386 -99.9176 198.107 44.7774 106.515 -19.4865 -108.306 PRESSAVG: 3501000 -0.388323 -11.892 29.4377 -11.892 15.3412 26.1265 29.4378 26.1266 3.29368 GPRESSAVG: 3501000 -0.273034 -12.4815 29.7315 -11.5846 15.1062 26.5828 29.202 26.2465 3.36335 TIMING: 3501000 CPU: 9155.24, 0.00258502/step Wall: 9155.24, 0.00258502/step, 4.66669 hours remaining, 206.441406 MB of memory in use. ENERGY: 3501000 660.6715 1892.3175 1895.7975 115.6288 -213290.1794 18346.9668 0.0000 0.0000 34603.2866 -155775.5107 299.5633 -190378.7973 -155680.4585 299.3847 31.9444 66.0822 562342.9872 6.0822 6.0655 PRESSURE: 3502000 -69.7452 232.873 19.0622 232.873 -90.5321 -3.39269 19.0622 -3.39364 -17.8883 GPRESSURE: 3502000 -13.646 231.222 4.5785 154.883 -54.734 -34.8239 71.2671 -62.0895 -9.14036 PRESSAVG: 3502000 10.5798 -20.671 1.54366 -20.671 9.90805 -18.4239 1.54368 -18.4239 -21.1074 GPRESSAVG: 3502000 10.6826 -20.0153 1.74569 -20.8489 10.3091 -18.5006 1.37391 -18.3831 -21.349 TIMING: 3502000 CPU: 9157.81, 0.00256795/step Wall: 9157.81, 0.00256795/step, 4.63515 hours remaining, 206.644531 MB of memory in use. ENERGY: 3502000 657.6711 1915.9491 1844.6141 95.7702 -213568.7066 18361.1359 0.0000 0.0000 34665.1967 -156028.3695 300.0993 -190693.5662 -155932.6110 299.4808 -59.3885 -25.8401 562427.1099 -0.2065 -0.1191 PRESSURE: 3503000 111.996 -81.5054 -66.9764 -81.5048 -61.3044 -140.797 -66.9748 -140.796 -178.983 GPRESSURE: 3503000 116.227 -44.8037 -132.23 -83.6866 -15.2815 -91.8844 32.7688 -147.787 -136.154 PRESSAVG: 3503000 -34.6699 35.3994 5.22853 35.3994 52.1764 -12.4493 5.22849 -12.4493 1.72528 GPRESSAVG: 3503000 -34.9513 34.9092 4.78306 36.1149 52.1702 -12.3625 5.53906 -12.6204 1.73534 TIMING: 3503000 CPU: 9160.38, 0.00257056/step Wall: 9160.38, 0.00257056/step, 4.63914 hours remaining, 206.644531 MB of memory in use. ENERGY: 3503000 655.3665 1957.6596 1863.5993 106.4393 -213323.8675 18260.7575 0.0000 0.0000 34524.1054 -155955.9400 298.8778 -190480.0454 -155861.7515 298.4022 -42.7638 -11.7362 561853.8528 6.4106 6.3181 PRESSURE: 3504000 -161.733 151.983 -57.6124 151.983 217.065 242.435 -57.6133 242.436 -250.075 GPRESSURE: 3504000 -71.5292 144.08 76.6754 118.597 184.72 291.069 -56.4018 267.184 -207.302 PRESSAVG: 3504000 -47.0997 12.7571 -18.5991 12.7571 34.4361 -29.2721 -18.599 -29.2722 8.68523 GPRESSAVG: 3504000 -46.8677 12.9799 -18.2861 12.2845 34.3747 -28.9891 -18.7462 -29.6707 8.4569 TIMING: 3504000 CPU: 9162.95, 0.0025694/step Wall: 9162.95, 0.0025694/step, 4.63634 hours remaining, 206.644531 MB of memory in use. ENERGY: 3504000 607.7884 1889.7143 1856.1068 107.5822 -213100.5236 18270.5306 0.0000 0.0000 34660.5758 -155708.2256 300.0593 -190368.8014 -155614.1249 298.5818 -64.9143 -31.3704 563412.8211 -1.3261 -1.3454 LDB: ============= START OF LOAD BALANCING ============== 9166.97 LDB: ============== END OF LOAD BALANCING =============== 9166.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9166.97 LDB: ============= START OF LOAD BALANCING ============== 9167.23 LDB: Largest compute 5796 load 0.024339 is 20.4% of average load 0.119531 LDB: Average compute 0.001367 is 1.1% of average load 0.119531 LDB: TIME 9167.23 LOAD: AVG 0.119531 MAX 0.163621 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.023 MB LDB: TIME 9167.23 LOAD: AVG 0.119531 MAX 0.163621 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: TIME 9167.23 LOAD: AVG 0.119531 MAX 0.163621 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: ============== END OF LOAD BALANCING =============== 9167.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9167.24 PRESSURE: 3505000 -276.995 8.33176 72.2791 8.33117 64.3811 133.126 72.2783 133.127 -303.308 GPRESSURE: 3505000 -269.479 25.2695 73.9834 11.6636 103.329 -7.29356 111.321 203.022 -256.368 PRESSAVG: 3505000 -13.8166 11.5125 -24.1933 11.5125 12.8464 20.1452 -24.1932 20.1452 0.591217 GPRESSAVG: 3505000 -13.8372 11.4261 -24.2565 11.727 12.9226 19.3883 -24.51 20.6911 0.608284 TIMING: 3505000 CPU: 9165.53, 0.00258027/step Wall: 9165.53, 0.00258027/step, 4.65524 hours remaining, 205.929688 MB of memory in use. ENERGY: 3505000 656.2671 1890.1014 1836.3590 108.3238 -213033.0912 18066.1614 0.0000 0.0000 34529.5124 -155946.3660 298.9246 -190475.8784 -155853.8506 298.8408 -171.9738 -140.8392 562444.5694 -0.1263 -0.1021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3505000 WRITING COORDINATES TO RESTART FILE AT STEP 3505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3506000 -117.637 19.366 -67.1112 19.3659 229.512 47.2341 -67.1115 47.2351 54.5897 GPRESSURE: 3506000 -90.61 -66.904 -80.0393 -11.962 255.861 27.8695 -89.5414 91.1553 100.633 PRESSAVG: 3506000 -6.11296 20.7625 -1.83914 20.7625 27.2323 33.9903 -1.83914 33.9902 -11.102 GPRESSAVG: 3506000 -6.13331 20.7813 -1.65638 20.5186 26.8595 34.6644 -1.63679 33.8501 -10.8911 TIMING: 3506000 CPU: 9171.19, 0.00566156/step Wall: 9171.19, 0.00566156/step, 10.2128 hours remaining, 206.125000 MB of memory in use. ENERGY: 3506000 643.4029 1867.9684 1851.0052 129.3206 -213115.6004 18126.2525 0.0000 0.0000 34462.7899 -156034.8609 298.3470 -190497.6508 -155933.7748 298.5248 55.4884 88.6282 561472.5346 3.3391 3.2783 PRESSURE: 3507000 -252.606 -20.1711 -0.711332 -20.1715 -57.9472 7.1504 -0.712748 7.15139 88.5766 GPRESSURE: 3507000 -238.62 -74.2607 2.70367 114.016 -41.4952 -34.411 14.9993 155.217 159.733 PRESSAVG: 3507000 -15.9582 -40.0918 -5.43315 -40.0917 7.82788 28.1184 -5.43314 28.1183 14.8804 GPRESSAVG: 3507000 -16.0282 -40.4039 -5.13151 -39.5852 8.03141 27.6268 -5.29402 28.3945 14.6509 TIMING: 3507000 CPU: 9173.76, 0.00256807/step Wall: 9173.76, 0.00256807/step, 4.6318 hours remaining, 206.328125 MB of memory in use. ENERGY: 3507000 650.9101 1883.5624 1852.8555 107.4923 -213218.9821 18159.7014 0.0000 0.0000 34301.1057 -156263.3548 296.9473 -190564.4605 -156170.0326 297.9805 -73.9922 -40.1275 563039.3818 2.2500 2.2180 PRESSURE: 3508000 -243.944 95.9801 148.932 95.9794 48.1073 43.8854 148.932 43.8881 234.335 GPRESSURE: 3508000 -192.282 145.678 93.9286 45.03 75.1897 -45.4995 80.0677 3.57498 257.12 PRESSAVG: 3508000 6.79142 -2.57028 -7.59869 -2.57029 17.7887 3.24698 -7.59874 3.24701 -18.5669 GPRESSAVG: 3508000 6.89716 -2.13144 -7.96644 -3.16621 17.6809 3.2561 -7.68012 3.05981 -18.5261 TIMING: 3508000 CPU: 9176.33, 0.00257566/step Wall: 9176.33, 0.00257566/step, 4.64478 hours remaining, 206.328125 MB of memory in use. ENERGY: 3508000 683.9315 1871.8245 1802.8691 103.8445 -213377.9381 18436.1984 0.0000 0.0000 34632.5399 -155846.7302 299.8166 -190479.2701 -155748.7722 298.2487 12.8330 46.6761 561459.1096 2.0044 2.0173 LDB: ============= START OF LOAD BALANCING ============== 9180.36 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9180.36 LDB: =============== DONE WITH MIGRATION ================ 9180.36 LDB: ============= START OF LOAD BALANCING ============== 9180.62 LDB: Largest compute 5796 load 0.024763 is 20.7% of average load 0.119597 LDB: Average compute 0.001364 is 1.1% of average load 0.119597 LDB: TIME 9180.62 LOAD: AVG 0.119597 MAX 0.16622 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.551 MB LDB: TIME 9180.62 LOAD: AVG 0.119597 MAX 0.16622 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.754 MB LDB: TIME 9180.62 LOAD: AVG 0.119597 MAX 0.16622 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9180.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9180.63 PRESSURE: 3509000 190.366 -57.7189 112.16 -57.7191 -110.055 -18.4668 112.16 -18.4672 106.264 GPRESSURE: 3509000 223.805 14.8526 182.721 -143.838 -63.396 -17.9614 83.5831 -19.2592 128.054 PRESSAVG: 3509000 24.5489 12.5618 -22.6604 12.5618 -26.2806 -8.63264 -22.6604 -8.63265 18.3515 GPRESSAVG: 3509000 24.556 13.0969 -22.4728 12.2886 -26.2886 -8.5905 -22.7351 -8.82341 18.204 TIMING: 3509000 CPU: 9178.92, 0.00258293/step Wall: 9178.92, 0.00258293/step, 4.65717 hours remaining, 206.183594 MB of memory in use. ENERGY: 3509000 620.2622 1853.3212 1834.5660 103.5543 -212983.9569 18090.2427 0.0000 0.0000 34493.0346 -155988.9758 298.6089 -190482.0104 -155896.9631 299.0862 62.1920 96.1546 559944.6202 5.5399 5.4905 PRESSURE: 3510000 199.471 -107.569 54.6748 -107.57 -70.2651 92.8289 54.6757 92.8297 146.923 GPRESSURE: 3510000 212.877 -134.577 -39.6045 -123.821 -26.1691 26.6498 86.6919 125.911 197.472 PRESSAVG: 3510000 -37.6092 -12.1082 -26.8501 -12.1082 11.8319 8.21374 -26.8501 8.2137 38.3121 GPRESSAVG: 3510000 -37.7327 -12.2032 -26.9779 -11.7179 11.9396 8.77844 -26.882 8.15937 38.322 TIMING: 3510000 CPU: 9181.49, 0.00257422/step Wall: 9181.49, 0.00257422/step, 4.64075 hours remaining, 206.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510000 647.2397 1868.4216 1823.9626 102.3700 -212652.2365 18135.9863 0.0000 0.0000 34550.5201 -155523.7362 299.1065 -190074.2563 -155436.7749 299.2631 92.0431 128.0600 560603.4547 4.1782 4.1763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3510000 WRITING COORDINATES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3511000 98.9927 -40.4156 211.67 -40.4155 -122.752 46.0925 211.67 46.0938 192.196 GPRESSURE: 3511000 151.251 -71.3752 200.169 -5.99025 -76.6154 30.751 200.993 56.1074 196.03 PRESSAVG: 3511000 2.01584 11.7643 11.0309 11.7643 35.0454 4.77676 11.0309 4.7768 -8.86495 GPRESSAVG: 3511000 2.08673 11.7295 11.3272 11.5933 34.962 4.31238 11.0163 5.25992 -9.0306 TIMING: 3511000 CPU: 9184.11, 0.00261633/step Wall: 9184.11, 0.00261633/step, 4.71594 hours remaining, 206.386719 MB of memory in use. ENERGY: 3511000 639.1942 1880.1163 1850.6319 105.7709 -213167.5806 18201.4096 0.0000 0.0000 34716.8169 -155773.6408 300.5462 -190490.4577 -155677.8702 299.6521 56.1456 90.2218 561452.1564 9.3988 9.3394 PRESSURE: 3512000 44.3806 -93.2628 89.4628 -93.2625 5.69419 40.246 89.4631 40.2458 -327.736 GPRESSURE: 3512000 76.7671 -44.3792 61.6463 -128.545 -3.5686 59.5627 193.184 87.2863 -256.212 PRESSAVG: 3512000 20.255 23.9483 8.3126 23.9483 -23.0317 25.7715 8.31258 25.7715 -0.0997073 GPRESSAVG: 3512000 20.1634 23.6606 8.27573 24.4784 -22.9867 25.9278 7.85204 25.5633 -0.0118332 TIMING: 3512000 CPU: 9186.67, 0.00256322/step Wall: 9186.67, 0.00256322/step, 4.61949 hours remaining, 206.628906 MB of memory in use. ENERGY: 3512000 646.0572 1902.3741 1834.7058 96.7292 -212829.0721 18032.9903 0.0000 0.0000 34578.8568 -155737.3586 299.3518 -190316.2154 -155637.1336 298.9994 -92.5536 -61.0044 563161.4217 -0.9588 -0.9450 LDB: ============= START OF LOAD BALANCING ============== 9190.69 LDB: ============== END OF LOAD BALANCING =============== 9190.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9190.69 LDB: ============= START OF LOAD BALANCING ============== 9190.95 LDB: Largest compute 5785 load 0.023904 is 20.0% of average load 0.119577 LDB: Average compute 0.001359 is 1.1% of average load 0.119577 LDB: TIME 9190.95 LOAD: AVG 0.119577 MAX 0.163593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.879 MB LDB: TIME 9190.95 LOAD: AVG 0.119577 MAX 0.163593 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.996 MB LDB: TIME 9190.95 LOAD: AVG 0.119577 MAX 0.163593 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.996 MB LDB: ============== END OF LOAD BALANCING =============== 9190.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9190.96 PRESSURE: 3513000 176.238 28.7483 -63.4414 28.7489 -63.0571 29.1689 -63.4429 29.1687 39.8634 GPRESSURE: 3513000 196.909 -33.015 -88.084 131.487 -13.9995 40.6709 -61.8894 -2.44351 68.0888 PRESSAVG: 3513000 -5.77283 16.2785 -47.2929 16.2785 6.56825 -28.6338 -47.2929 -28.6339 6.70292 GPRESSAVG: 3513000 -5.91022 16.3067 -47.2215 15.8681 6.56312 -28.7863 -47.3973 -28.6957 6.75612 TIMING: 3513000 CPU: 9189.24, 0.00256912/step Wall: 9189.24, 0.00256912/step, 4.6294 hours remaining, 205.613281 MB of memory in use. ENERGY: 3513000 646.1295 1869.7821 1819.5216 107.7691 -213058.7536 18494.1677 0.0000 0.0000 34457.5240 -155663.8597 298.3014 -190121.3836 -155567.3381 299.0551 51.0148 83.6662 562970.1773 2.4994 2.4697 PRESSURE: 3514000 142.942 23.4719 -15.5004 23.4718 -48.8552 14.6861 -15.5 14.6854 2.7043 GPRESSURE: 3514000 146.669 88.4648 -13.019 17.7189 -4.52634 -58.8047 61.036 16.7739 48.1751 PRESSAVG: 3514000 8.37405 -1.04314 -20.2697 -1.04316 -11.408 3.34731 -20.2697 3.34729 -7.15124 GPRESSAVG: 3514000 8.40347 -0.912346 -20.115 -0.849604 -11.5096 3.26353 -19.9583 3.10233 -7.21732 TIMING: 3514000 CPU: 9191.81, 0.00256786/step Wall: 9191.81, 0.00256786/step, 4.62643 hours remaining, 205.816406 MB of memory in use. ENERGY: 3514000 609.9046 1896.3551 1803.4356 101.4585 -212578.1734 18209.0121 0.0000 0.0000 34518.6330 -155439.3745 298.8305 -189958.0075 -155346.9706 299.5565 32.2638 63.4391 562500.7186 -3.3950 -3.4412 PRESSURE: 3515000 71.0468 -6.73662 -5.43273 -6.73813 33.4573 12.7153 -5.43193 12.7154 23.1491 GPRESSURE: 3515000 135.615 -35.1695 -53.4693 62.5723 35.34 -23.1871 -31.4252 37.5871 57.947 PRESSAVG: 3515000 21.4572 -17.5012 8.24937 -17.5013 -27.1354 3.63037 8.24938 3.63036 -0.116463 GPRESSAVG: 3515000 21.1002 -17.3541 8.12613 -17.9365 -26.8047 3.66377 8.45003 3.33932 -0.190332 TIMING: 3515000 CPU: 9194.38, 0.00257075/step Wall: 9194.38, 0.00257075/step, 4.63091 hours remaining, 206.019531 MB of memory in use. ENERGY: 3515000 622.8934 1947.9485 1836.9749 118.3540 -212759.7389 18237.5273 0.0000 0.0000 34571.5921 -155424.4488 299.2889 -189996.0409 -155332.7920 299.8176 42.5511 76.3007 563675.1986 -1.9315 -1.9650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3515000 WRITING COORDINATES TO RESTART FILE AT STEP 3515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3516000 -177.422 166.23 68.5192 166.231 -32.9592 91.0395 68.5175 91.0416 -77.0598 GPRESSURE: 3516000 -151.715 110.482 84.2522 122.477 -8.51232 80.2914 70.5735 45.1085 -40.9594 PRESSAVG: 3516000 29.4075 -7.80956 8.24907 -7.80956 8.97092 29.2407 8.24907 29.2406 -40.834 GPRESSAVG: 3516000 29.2708 -7.59434 8.37356 -7.72031 9.20259 29.1855 8.16533 29.3608 -40.7897 TIMING: 3516000 CPU: 9196.97, 0.00259084/step Wall: 9196.97, 0.00259084/step, 4.66639 hours remaining, 206.144531 MB of memory in use. ENERGY: 3516000 635.2534 1868.6822 1856.8585 107.9673 -212750.1544 18208.9086 0.0000 0.0000 34713.4041 -155359.0802 300.5166 -190072.4843 -155263.4648 300.2415 -95.8137 -67.0624 565025.0847 -0.8185 -0.7721 LDB: ============= START OF LOAD BALANCING ============== 9200.99 LDB: ============== END OF LOAD BALANCING =============== 9200.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9200.99 LDB: ============= START OF LOAD BALANCING ============== 9201.25 LDB: Largest compute 5796 load 0.023856 is 19.9% of average load 0.119597 LDB: Average compute 0.001358 is 1.1% of average load 0.119597 LDB: TIME 9201.25 LOAD: AVG 0.119597 MAX 0.165466 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 9201.25 LOAD: AVG 0.119597 MAX 0.165466 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: TIME 9201.25 LOAD: AVG 0.119597 MAX 0.165466 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9201.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9201.26 PRESSURE: 3517000 40.154 -212.002 40.7675 -212 -111.122 -73.7842 40.7666 -73.7837 -102.344 GPRESSURE: 3517000 29.2314 -62.1188 26.199 -245.34 -66.3513 -52.6434 37.785 -2.47918 -43.5943 PRESSAVG: 3517000 30.3138 3.61258 -29.5301 3.61264 -14.0223 6.57375 -29.5301 6.57372 -10.2162 GPRESSAVG: 3517000 30.4448 3.31852 -29.3483 3.81192 -13.8669 6.83199 -29.6786 6.43486 -10.1256 TIMING: 3517000 CPU: 9199.55, 0.00257756/step Wall: 9199.55, 0.00257756/step, 4.64175 hours remaining, 205.996094 MB of memory in use. ENERGY: 3517000 663.1419 1921.7967 1815.2966 111.3704 -212776.7100 18085.3531 0.0000 0.0000 34760.5794 -155419.1719 300.9250 -190179.7513 -155312.3062 300.3581 -57.7709 -26.9047 561709.8204 2.0251 2.1508 PRESSURE: 3518000 240.914 36.0773 62.9715 36.0779 13.8934 -67.0445 62.9713 -67.0434 72.8362 GPRESSURE: 3518000 268.279 37.9622 -36.9932 64.7165 58.9507 -161.038 98.1962 -8.06984 98.8285 PRESSAVG: 3518000 5.78626 13.4335 7.37522 13.4335 -0.281539 -20.5135 7.37522 -20.5136 8.37306 GPRESSAVG: 3518000 5.85406 13.7824 6.95888 13.1633 -0.383365 -20.6027 7.52391 -20.6269 8.43755 TIMING: 3518000 CPU: 9202.11, 0.00256332/step Wall: 9202.11, 0.00256332/step, 4.6154 hours remaining, 206.199219 MB of memory in use. ENERGY: 3518000 654.3663 1902.4949 1843.6410 104.2101 -213211.8285 18429.7554 0.0000 0.0000 34561.0475 -155716.3133 299.1976 -190277.3608 -155616.3097 299.8812 109.2146 142.0193 562167.0892 4.6259 4.6361 PRESSURE: 3519000 -132.95 100.072 -92.9227 100.072 -30.9684 50.5859 -92.9226 50.5871 -83.2738 GPRESSURE: 3519000 -82.4258 71.51 -83.9325 125.961 12.2093 120.946 -77.3237 28.9532 -70.8041 PRESSAVG: 3519000 15.1344 -3.20238 28.2746 -3.20235 -4.29065 -25.8395 28.2747 -25.8395 -14.2315 GPRESSAVG: 3519000 15.4313 -3.304 28.502 -3.17075 -4.54617 -26.0446 28.3831 -25.7617 -14.2455 TIMING: 3519000 CPU: 9204.68, 0.00256676/step Wall: 9204.68, 0.00256676/step, 4.62087 hours remaining, 206.199219 MB of memory in use. ENERGY: 3519000 617.4818 1838.1539 1825.8905 114.4663 -212966.4204 18103.6976 0.0000 0.0000 34680.0922 -155786.6381 300.2282 -190466.7303 -155686.2949 299.0167 -82.3974 -47.0069 563048.9829 -1.1293 -1.1201 PRESSURE: 3520000 9.29711 108.943 -87.857 108.943 -29.1969 135.706 -87.8575 135.706 -85.2905 GPRESSURE: 3520000 26.8053 152.572 -74.1581 102.059 -1.12056 185.777 -127.379 64.4294 -32.0142 PRESSAVG: 3520000 -28.3141 31.1397 -17.8454 31.1397 42.9436 11.9632 -17.8454 11.9632 -7.21392 GPRESSAVG: 3520000 -28.445 31.0917 -18.3718 31.4011 43.0837 11.8975 -17.9349 12.0162 -7.13051 TIMING: 3520000 CPU: 9207.24, 0.0025669/step Wall: 9207.24, 0.0025669/step, 4.62042 hours remaining, 206.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520000 665.1447 1843.8769 1850.7672 104.0629 -212542.1210 17984.1064 0.0000 0.0000 34426.4239 -155667.7389 298.0322 -190094.1629 -155569.4325 299.0826 -35.0634 -2.1098 562980.4090 2.4718 2.5027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3520000 WRITING COORDINATES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9211.32 LDB: ============== END OF LOAD BALANCING =============== 9211.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9211.32 LDB: ============= START OF LOAD BALANCING ============== 9211.58 LDB: Largest compute 5796 load 0.024387 is 20.4% of average load 0.119524 LDB: Average compute 0.001367 is 1.1% of average load 0.119524 LDB: TIME 9211.59 LOAD: AVG 0.119524 MAX 0.166082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.512 MB LDB: TIME 9211.59 LOAD: AVG 0.119524 MAX 0.166082 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.715 MB LDB: TIME 9211.59 LOAD: AVG 0.119524 MAX 0.166082 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9211.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9211.59 PRESSURE: 3521000 444.215 -7.34871 -249.575 -7.34839 125.877 -35.9629 -249.575 -35.9638 113.341 GPRESSURE: 3521000 473.721 21.4972 -228.561 -111.187 131.478 22.0614 -223.091 -42.8823 177.723 PRESSAVG: 3521000 -11.6238 16.0629 -14.5317 16.0628 29.179 -9.94581 -14.5317 -9.94582 -1.81118 GPRESSAVG: 3521000 -11.6559 16.2777 -13.7192 15.5562 29.2299 -9.51413 -14.5709 -10.1486 -1.91675 TIMING: 3521000 CPU: 9209.89, 0.00264424/step Wall: 9209.89, 0.00264424/step, 4.75889 hours remaining, 205.613281 MB of memory in use. ENERGY: 3521000 638.4422 1840.1407 1846.2492 98.4920 -213259.0478 18614.7070 0.0000 0.0000 34375.3410 -155845.6757 297.5900 -190221.0167 -155743.2080 299.1197 227.8112 260.9739 560503.2250 5.2480 5.2191 PRESSURE: 3522000 73.2429 46.4343 83.1577 46.4331 50.0272 -16.3505 83.1592 -16.3502 48.2925 GPRESSURE: 3522000 75.1249 33.7305 92.551 33.0001 51.1352 4.45817 64.1272 -36.5105 137.681 PRESSAVG: 3522000 -8.9107 -15.0432 -4.59311 -15.0433 25.359 30.8228 -4.59312 30.8228 2.7433 GPRESSAVG: 3522000 -8.75763 -15.0453 -5.62023 -14.9162 25.2193 30.3277 -4.21008 31.0667 2.58164 TIMING: 3522000 CPU: 9212.46, 0.00256678/step Wall: 9212.46, 0.00256678/step, 4.61877 hours remaining, 205.613281 MB of memory in use. ENERGY: 3522000 653.4657 1940.4992 1842.2276 102.3600 -212952.8358 18288.8081 0.0000 0.0000 34541.3908 -155584.0843 299.0275 -190125.4751 -155486.8636 299.0176 57.1875 87.9804 562378.5352 6.3972 6.3478 PRESSURE: 3523000 -23.8434 95.5648 0.762908 95.5627 -99.1086 -100.659 0.763395 -100.659 -118.647 GPRESSURE: 3523000 39.8865 35.4379 88.5441 114.708 -40.0152 -109.242 -58.811 -30.7432 -144.457 PRESSAVG: 3523000 32.8974 -12.8979 -11.9083 -12.8978 8.5205 7.5084 -11.9083 7.50839 -13.2852 GPRESSAVG: 3523000 32.7058 -13.0403 -11.3597 -12.8027 8.70229 7.58709 -12.4552 7.86018 -13.3062 TIMING: 3523000 CPU: 9215.02, 0.00256175/step Wall: 9215.02, 0.00256175/step, 4.60901 hours remaining, 205.816406 MB of memory in use. ENERGY: 3523000 673.2868 1949.6319 1856.3633 111.9996 -212835.7871 18013.5255 0.0000 0.0000 34626.2407 -155604.7392 299.7620 -190230.9799 -155513.3763 299.2251 -80.5331 -48.1951 562628.8450 9.3776 9.3673 PRESSURE: 3524000 43.557 -9.45943 -94.8541 -9.46052 58.0763 111.885 -94.8531 111.884 -65.0574 GPRESSURE: 3524000 119.759 18.6603 -91.4287 92.0074 71.2858 159.55 -76.8567 72.5755 -41.0123 PRESSAVG: 3524000 12.1584 -40.4035 -20.6274 -40.4035 -18.8965 -6.04551 -20.6273 -6.04549 -5.87198 GPRESSAVG: 3524000 12.3961 -40.5377 -20.3616 -40.323 -18.9502 -5.83776 -20.702 -6.53513 -6.06693 TIMING: 3524000 CPU: 9217.58, 0.00256515/step Wall: 9217.58, 0.00256515/step, 4.61442 hours remaining, 205.816406 MB of memory in use. ENERGY: 3524000 653.5077 1927.0023 1833.3376 104.6402 -213250.3801 18324.2812 0.0000 0.0000 34649.1804 -155758.4306 299.9606 -190407.6110 -155661.6509 299.8683 12.1920 50.0108 561964.2728 -4.2033 -4.2070 LDB: ============= START OF LOAD BALANCING ============== 9221.6 LDB: ============== END OF LOAD BALANCING =============== 9221.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9221.6 LDB: ============= START OF LOAD BALANCING ============== 9221.86 LDB: Largest compute 5797 load 0.023595 is 19.7% of average load 0.119554 LDB: Average compute 0.001362 is 1.1% of average load 0.119554 LDB: TIME 9221.86 LOAD: AVG 0.119554 MAX 0.16526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 9221.86 LOAD: AVG 0.119554 MAX 0.16526 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 9221.86 LOAD: AVG 0.119554 MAX 0.16526 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: ============== END OF LOAD BALANCING =============== 9221.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9221.87 PRESSURE: 3525000 3.504 -32.764 124.397 -32.7635 123.357 53.1394 124.397 53.1392 -132.295 GPRESSURE: 3525000 47.6908 -9.42557 164.394 -14.2473 170.24 16.933 11.6336 49.0355 -109.383 PRESSAVG: 3525000 2.8809 13.0075 -19.7796 13.0075 -6.40218 2.6177 -19.7795 2.61766 16.9333 GPRESSAVG: 3525000 2.66011 12.8813 -20.4795 13.004 -6.36329 2.65848 -18.928 2.94222 17.0175 TIMING: 3525000 CPU: 9220.16, 0.00257491/step Wall: 9220.16, 0.00257491/step, 4.63127 hours remaining, 205.886719 MB of memory in use. ENERGY: 3525000 658.1261 1873.8333 1822.0180 105.5157 -213580.8775 18536.3544 0.0000 0.0000 34500.9024 -156084.1277 298.6770 -190585.0300 -155988.4921 299.4843 -1.8116 36.1824 561377.7625 4.4707 4.4381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3525000 WRITING COORDINATES TO RESTART FILE AT STEP 3525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3526000 68.9337 -35.2595 -80.195 -35.2607 -113.807 71.6264 -80.1951 71.6257 42.8748 GPRESSURE: 3526000 75.4905 23.3204 -129.375 28.6469 -99.4221 -14.3086 -9.64942 37.8929 122.185 PRESSAVG: 3526000 4.289 4.79484 -2.4932 4.79485 4.26039 0.144924 -2.49322 0.144921 4.79695 GPRESSAVG: 3526000 4.47414 5.38039 -2.08551 4.42507 4.1735 -0.0143191 -3.05685 0.507059 4.85584 TIMING: 3526000 CPU: 9222.77, 0.00261102/step Wall: 9222.77, 0.00261102/step, 4.69548 hours remaining, 205.886719 MB of memory in use. ENERGY: 3526000 631.5268 1903.5081 1829.9091 89.8913 -213050.9891 18234.0891 0.0000 0.0000 34527.4109 -155834.6537 298.9064 -190362.0646 -155735.5521 298.9413 -0.6661 32.7510 562403.0630 4.4488 4.5012 PRESSURE: 3527000 58.8418 -10.0409 -8.54263 -10.0388 -42.5232 39.0767 -8.54217 39.0774 -260.385 GPRESSURE: 3527000 85.9497 -93.4037 -19.7291 145.265 1.38422 33.887 71.3679 31.6624 -246.501 PRESSAVG: 3527000 5.94352 -2.23757 -14.7019 -2.23757 -1.16334 20.1128 -14.7018 20.1129 -12.286 GPRESSAVG: 3527000 5.9164 -2.39114 -14.8674 -1.91409 -1.09872 20.1644 -14.6978 19.7749 -12.2258 TIMING: 3527000 CPU: 9225.34, 0.00256963/step Wall: 9225.34, 0.00256963/step, 4.62035 hours remaining, 205.886719 MB of memory in use. ENERGY: 3527000 653.4950 1891.5838 1849.3711 108.5222 -212679.0578 17791.8453 0.0000 0.0000 34355.7122 -156028.5282 297.4200 -190384.2404 -155938.4619 298.6085 -81.3554 -53.0559 559837.2448 -2.5019 -2.4694 PRESSURE: 3528000 -3.74177 -78.1626 -71.2893 -78.162 -190.31 103.972 -71.2889 103.973 31.151 GPRESSURE: 3528000 44.4435 -71.5688 -191.613 -25.8047 -196.952 75.9755 14.1238 80.8388 94.4669 PRESSAVG: 3528000 47.3936 -18.936 -26.599 -18.9359 11.7806 -14.6019 -26.599 -14.6019 -55.8418 GPRESSAVG: 3528000 47.4586 -19.0396 -26.9623 -18.8602 11.6763 -14.4166 -26.5601 -14.1986 -55.8447 TIMING: 3528000 CPU: 9227.91, 0.00257242/step Wall: 9227.91, 0.00257242/step, 4.62463 hours remaining, 205.886719 MB of memory in use. ENERGY: 3528000 654.2362 1849.2594 1826.8497 113.7498 -212666.2098 18108.6748 0.0000 0.0000 34433.5511 -155679.8888 298.0939 -190113.4399 -155579.3405 298.3964 -54.3002 -19.3472 563971.6340 1.1108 1.0967 LDB: ============= START OF LOAD BALANCING ============== 9231.93 LDB: ============== END OF LOAD BALANCING =============== 9231.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9231.93 LDB: ============= START OF LOAD BALANCING ============== 9232.19 LDB: Largest compute 5785 load 0.023461 is 19.6% of average load 0.119600 LDB: Average compute 0.001367 is 1.1% of average load 0.119600 LDB: TIME 9232.19 LOAD: AVG 0.1196 MAX 0.166139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.965 MB LDB: TIME 9232.19 LOAD: AVG 0.1196 MAX 0.166139 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: TIME 9232.2 LOAD: AVG 0.1196 MAX 0.166139 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9232.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9232.2 PRESSURE: 3529000 74.6087 28.1996 -228.813 28.2 77.9288 7.72965 -228.811 7.73055 -128.125 GPRESSURE: 3529000 133.366 21.8206 -294.668 18.6406 107.841 75.8592 -171.499 19.6737 -114.118 PRESSAVG: 3529000 93.9053 18.1632 -30.1601 18.1632 -58.6771 -3.6672 -30.16 -3.66718 -49.179 GPRESSAVG: 3529000 94.1313 17.7162 -29.8245 18.2567 -58.8122 -3.66362 -30.3427 -3.89137 -49.0221 TIMING: 3529000 CPU: 9230.49, 0.00257871/step Wall: 9230.49, 0.00257871/step, 4.63523 hours remaining, 207.476562 MB of memory in use. ENERGY: 3529000 604.2377 1942.8680 1821.5251 114.6438 -213648.5602 18329.2483 0.0000 0.0000 34528.1295 -156307.9079 298.9127 -190836.0374 -156211.3604 298.1226 8.1375 42.3629 561160.8260 -4.6502 -4.5677 PRESSURE: 3530000 -34.9984 4.04654 -13.1361 4.04606 -215.009 -62.8654 -13.1355 -62.8651 -126.228 GPRESSURE: 3530000 38.7215 -12.9215 6.00146 8.96445 -198.049 -175.265 -21.7019 -47.8532 -111.506 PRESSAVG: 3530000 4.68488 -3.14804 22.4553 -3.14797 -28.7963 21.574 22.4553 21.5739 24.3257 GPRESSAVG: 3530000 4.90957 -2.5323 22.5691 -3.26677 -28.8707 21.3226 22.4025 21.451 24.1815 TIMING: 3530000 CPU: 9233.06, 0.0025721/step Wall: 9233.06, 0.0025721/step, 4.62263 hours remaining, 207.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530000 682.0832 1861.3454 1807.4079 103.3944 -213064.1563 18013.3820 0.0000 0.0000 34684.6586 -155911.8848 300.2678 -190596.5434 -155817.4147 298.4050 -125.4119 -90.2776 562854.5443 0.0714 0.0735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3530000 WRITING COORDINATES TO RESTART FILE AT STEP 3530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3531000 181.995 -23.3622 -33.7303 -23.3623 -195.221 120.843 -33.7301 120.843 97.1803 GPRESSURE: 3531000 139.88 -67.7598 -20.6493 58.2031 -123.578 180.239 61.2727 49.631 172.904 PRESSAVG: 3531000 -15.626 10.0353 16.6866 10.0353 31.8386 0.504412 16.6866 0.504449 0.920731 GPRESSAVG: 3531000 -15.8027 9.98792 16.893 10.4171 32.0736 0.904701 16.3672 -0.0528807 0.807151 TIMING: 3531000 CPU: 9235.65, 0.00258465/step Wall: 9235.65, 0.00258465/step, 4.64447 hours remaining, 207.679688 MB of memory in use. ENERGY: 3531000 596.9997 1854.9051 1872.0829 99.1023 -212686.0451 18004.2167 0.0000 0.0000 34492.3637 -155766.3746 298.6030 -190258.7383 -155669.1751 298.9680 27.9847 63.0686 562698.7284 5.7111 5.6927 PRESSURE: 3532000 -165.61 99.3564 47.4242 99.3573 -128.317 231.242 47.4251 231.243 117.63 GPRESSURE: 3532000 -117.294 17.4954 56.8312 95.4051 -121.509 160.494 52.0068 281.596 176.345 PRESSAVG: 3532000 -17.4142 18.9156 -0.679134 18.9156 6.89898 13.9936 -0.679106 13.9936 21.8543 GPRESSAVG: 3532000 -17.3321 18.9806 -0.578261 18.8774 6.8017 13.6979 -0.412842 14.3489 21.745 TIMING: 3532000 CPU: 9238.21, 0.00256531/step Wall: 9238.21, 0.00256531/step, 4.60901 hours remaining, 207.750000 MB of memory in use. ENERGY: 3532000 655.9879 1874.9096 1837.0343 110.7389 -213080.1472 18233.6390 0.0000 0.0000 34546.1405 -155821.6969 299.0686 -190367.8374 -155724.6939 298.9972 -58.7658 -20.8193 562068.1442 3.7797 3.7382 LDB: ============= START OF LOAD BALANCING ============== 9242.23 LDB: ============== END OF LOAD BALANCING =============== 9242.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9242.23 LDB: ============= START OF LOAD BALANCING ============== 9242.49 LDB: Largest compute 5796 load 0.024098 is 20.2% of average load 0.119492 LDB: Average compute 0.001365 is 1.1% of average load 0.119492 LDB: TIME 9242.49 LOAD: AVG 0.119492 MAX 0.165921 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.199 MB LDB: TIME 9242.49 LOAD: AVG 0.119492 MAX 0.165921 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.203 MB LDB: TIME 9242.49 LOAD: AVG 0.119492 MAX 0.165921 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.203 MB LDB: ============== END OF LOAD BALANCING =============== 9242.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9242.5 PRESSURE: 3533000 66.4423 -53.5271 79.7921 -53.5279 -363.142 52.1514 79.7919 52.1508 -250.856 GPRESSURE: 3533000 54.0852 -86.6456 112.895 64.1879 -309.789 -39.1591 96.1117 46.375 -186.384 PRESSAVG: 3533000 -10.9052 6.93238 -2.05379 6.93236 18.4677 -26.2364 -2.05377 -26.2363 1.54555 GPRESSAVG: 3533000 -10.9078 6.6547 -2.45142 6.75861 18.4481 -26.6128 -2.49094 -26.0371 1.93321 TIMING: 3533000 CPU: 9240.79, 0.0025798/step Wall: 9240.79, 0.0025798/step, 4.63432 hours remaining, 205.128906 MB of memory in use. ENERGY: 3533000 648.3739 1921.3508 1835.1795 111.6096 -212786.6416 17845.6922 0.0000 0.0000 34566.2864 -155858.1492 299.2430 -190424.4356 -155768.6298 299.2647 -182.5185 -147.3624 563465.9491 3.0360 3.1578 PRESSURE: 3534000 1.03057 -7.02771 140.139 -7.02896 -50.7886 99.6136 140.139 99.6137 -157.924 GPRESSURE: 3534000 65.1873 -68.8278 107.817 0.361981 -29.661 81.7362 166.697 62.6557 -138.058 PRESSAVG: 3534000 -0.83864 20.4694 24.394 20.4693 23.5543 -9.73051 24.394 -9.7305 -15.4663 GPRESSAVG: 3534000 -0.663774 20.4638 24.2844 20.4437 23.5084 -9.79151 24.4286 -9.86821 -15.6816 TIMING: 3534000 CPU: 9243.36, 0.00256507/step Wall: 9243.36, 0.00256507/step, 4.60715 hours remaining, 205.128906 MB of memory in use. ENERGY: 3534000 667.1076 1902.4415 1830.2701 98.7465 -213033.6417 18208.2855 0.0000 0.0000 34499.7205 -155827.0700 298.6667 -190326.7905 -155729.0623 299.0264 -69.2275 -34.1773 562723.2698 2.4164 2.3877 PRESSURE: 3535000 -29.0318 -75.7847 -187.223 -75.7849 -13.1009 -35.4495 -187.222 -35.4499 -124.736 GPRESSURE: 3535000 21.8817 -90.4718 -216.438 -45.291 39.1352 -14.3979 -201.466 -51.7173 -122.942 PRESSAVG: 3535000 -19.1951 -11.1647 -12.2057 -11.1647 21.8806 -7.49328 -12.2057 -7.49332 -4.01883 GPRESSAVG: 3535000 -19.6061 -10.4881 -12.1059 -11.3921 22.0275 -7.31999 -11.7571 -7.30598 -4.10303 TIMING: 3535000 CPU: 9245.93, 0.00256943/step Wall: 9245.93, 0.00256943/step, 4.61426 hours remaining, 205.128906 MB of memory in use. ENERGY: 3535000 630.9066 1884.8955 1829.1188 104.8345 -212908.5830 18068.6666 0.0000 0.0000 34642.8673 -155747.2938 299.9060 -190390.1610 -155652.3925 299.3816 -55.6229 -20.6417 562702.0901 -0.4445 -0.5605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3535000 WRITING COORDINATES TO RESTART FILE AT STEP 3535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3536000 -146.404 -72.3632 66.6112 -72.3631 -64.4602 2.79882 66.6105 2.7971 68.4515 GPRESSURE: 3536000 -111.994 -88.5484 -25.0828 -47.598 1.24164 -27.2373 96.2503 1.48719 64.3736 PRESSAVG: 3536000 16.6138 -19.9547 12.8216 -19.9547 11.2372 3.62642 12.8215 3.62641 -26.5959 GPRESSAVG: 3536000 16.7305 -20.3684 12.8968 -20.2338 11.1951 3.90838 12.768 3.21336 -26.4711 TIMING: 3536000 CPU: 9248.56, 0.00263026/step Wall: 9248.56, 0.00263026/step, 4.72278 hours remaining, 205.128906 MB of memory in use. ENERGY: 3536000 670.6610 1903.8646 1855.3069 105.8173 -212761.3958 18088.3358 0.0000 0.0000 34401.2172 -155736.1930 297.8140 -190137.4102 -155641.2479 298.7519 -47.4710 -15.4596 562224.0085 0.4184 0.4848 LDB: ============= START OF LOAD BALANCING ============== 9252.57 LDB: ============== END OF LOAD BALANCING =============== 9252.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9252.58 LDB: ============= START OF LOAD BALANCING ============== 9252.83 LDB: Largest compute 5797 load 0.024019 is 20.1% of average load 0.119555 LDB: Average compute 0.001365 is 1.1% of average load 0.119555 LDB: TIME 9252.84 LOAD: AVG 0.119555 MAX 0.16517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.113 MB LDB: TIME 9252.84 LOAD: AVG 0.119555 MAX 0.16517 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: TIME 9252.84 LOAD: AVG 0.119555 MAX 0.16517 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: ============== END OF LOAD BALANCING =============== 9252.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9252.84 PRESSURE: 3537000 30.8826 -1.50789 45.5803 -1.50794 -217.967 43.9335 45.5804 43.9334 32.1246 GPRESSURE: 3537000 21.4748 -2.14841 -0.0599981 27.5197 -174.413 -2.0989 0.0235039 60.2901 96.9505 PRESSAVG: 3537000 29.712 3.23274 14.7598 3.2327 9.66866 -16.2447 14.7598 -16.2447 -33.6103 GPRESSAVG: 3537000 29.7379 3.08354 15.1695 3.65713 9.76349 -16.5338 14.3014 -16.211 -33.7124 TIMING: 3537000 CPU: 9251.13, 0.00257716/step Wall: 9251.13, 0.00257716/step, 4.62672 hours remaining, 207.375000 MB of memory in use. ENERGY: 3537000 637.4700 1911.6476 1852.7005 119.1944 -212994.4722 18244.8617 0.0000 0.0000 34802.9680 -155425.6299 301.2920 -190228.5979 -155326.4355 299.8145 -51.6533 -18.6626 564177.3266 1.9235 1.9297 PRESSURE: 3538000 -69.9606 140.956 218.833 140.955 78.9826 14.4943 218.832 14.4941 -201.493 GPRESSURE: 3538000 -46.8031 135.813 118.812 169.06 73.3584 -38.0675 189.672 14.3363 -129.881 PRESSAVG: 3538000 -2.74821 23.6644 13.6107 23.6644 27.6868 10.8773 13.6107 10.8774 -28.8578 GPRESSAVG: 3538000 -2.71774 23.8577 12.8514 23.2596 27.606 10.6043 13.8435 11.0987 -28.8956 TIMING: 3538000 CPU: 9253.69, 0.00256165/step Wall: 9253.69, 0.00256165/step, 4.59816 hours remaining, 207.601562 MB of memory in use. ENERGY: 3538000 633.9354 1914.0873 1849.8339 114.4157 -212628.3434 18042.4450 0.0000 0.0000 34810.5093 -155263.1168 301.3573 -190073.6261 -155161.4655 300.7415 -64.1572 -34.4418 561620.6666 -1.3064 -1.3358 PRESSURE: 3539000 25.4116 -98.1074 135.663 -98.1076 -134.681 -108.373 135.663 -108.374 -301.195 GPRESSURE: 3539000 24.6239 -81.5068 12.8873 -125.073 -155.29 -71.7067 191.329 -94.0936 -180.105 PRESSAVG: 3539000 16.343 18.0614 -9.91637 18.0613 -5.34131 -6.66531 -9.91638 -6.6653 -16.1018 GPRESSAVG: 3539000 16.2357 18.2553 -9.62799 17.9727 -5.03393 -5.95793 -9.93357 -7.08531 -15.9572 TIMING: 3539000 CPU: 9256.26, 0.00256425/step Wall: 9256.26, 0.00256425/step, 4.60211 hours remaining, 207.601562 MB of memory in use. ENERGY: 3539000 648.3059 1923.2688 1877.7804 109.4548 -212670.6182 17836.6238 0.0000 0.0000 34683.8481 -155591.3363 300.2607 -190275.1844 -155494.2608 300.4034 -136.8218 -103.5901 561315.6691 -1.7000 -1.5851 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3540000 WRITING COORDINATES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3540000 189.465 9.40237 51.2143 9.40287 116.74 -38.7337 51.2139 -38.7347 34.462 GPRESSURE: 3540000 265.563 -7.866 114.988 68.5183 159.923 7.14203 -25.1958 -157.506 8.93826 PRESSAVG: 3540000 34.2542 -30.1455 11.5558 -30.1455 28.9925 0.0495023 11.5558 0.0495215 -37.2309 GPRESSAVG: 3540000 34.6501 -30.4098 11.304 -30.1784 28.8846 -0.527242 11.5759 -0.0916793 -37.4973 TIMING: 3540000 CPU: 9258.86, 0.00259727/step Wall: 9258.86, 0.00259727/step, 4.66066 hours remaining, 207.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540000 653.1291 1904.6423 1836.0197 109.8055 -213041.1260 18379.4592 0.0000 0.0000 34739.0183 -155419.0518 300.7384 -190158.0701 -155319.6433 299.4319 113.5556 144.8080 561309.5898 8.6720 8.6791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3540000 LDB: ============= START OF LOAD BALANCING ============== 9262.88 LDB: ============== END OF LOAD BALANCING =============== 9262.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9262.88 LDB: ============= START OF LOAD BALANCING ============== 9263.14 LDB: Largest compute 5797 load 0.023713 is 19.8% of average load 0.119542 LDB: Average compute 0.001371 is 1.1% of average load 0.119542 LDB: TIME 9263.14 LOAD: AVG 0.119542 MAX 0.164022 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 9263.14 LOAD: AVG 0.119542 MAX 0.164022 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: TIME 9263.14 LOAD: AVG 0.119542 MAX 0.164022 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: ============== END OF LOAD BALANCING =============== 9263.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9263.15 PRESSURE: 3541000 57.3059 0.518421 47.2628 0.518415 -123.549 11.1954 47.263 11.1938 124.801 GPRESSURE: 3541000 91.5328 -23.4789 134.525 59.7218 -113.567 -59.9077 17.6153 136.152 170.567 PRESSAVG: 3541000 10.7122 29.1264 28.238 29.1264 -19.552 11.7547 28.2381 11.7547 6.35234 GPRESSAVG: 3541000 10.5092 28.8426 28.5858 29.3533 -19.5498 11.7176 28.4091 11.9707 6.81287 TIMING: 3541000 CPU: 9261.44, 0.00257915/step Wall: 9261.44, 0.00257915/step, 4.62742 hours remaining, 207.406250 MB of memory in use. ENERGY: 3541000 643.0469 1885.5830 1824.7418 102.1812 -212614.7034 18077.4169 0.0000 0.0000 34604.8300 -155476.9036 299.5767 -190081.7336 -155377.5796 300.3842 19.5193 49.5107 562559.1598 -0.8291 -0.7426 PRESSURE: 3542000 85.1294 74.1512 -98.4212 74.1508 -153.688 112.51 -98.4216 112.509 55.8076 GPRESSURE: 3542000 148.242 29.7853 -63.3304 -1.43583 -138.864 78.957 -175.236 113.83 77.2401 PRESSAVG: 3542000 -10.1399 7.4011 21.7027 7.40113 11.1687 7.49113 21.7027 7.49113 15.0197 GPRESSAVG: 3542000 -9.98936 7.83502 21.2023 7.22213 11.1993 7.65585 21.9143 7.30961 14.8563 TIMING: 3542000 CPU: 9264, 0.00256675/step Wall: 9264, 0.00256675/step, 4.60446 hours remaining, 207.753906 MB of memory in use. ENERGY: 3542000 631.7975 1987.5891 1820.2007 96.4767 -213058.8892 18138.6973 0.0000 0.0000 34796.6943 -155587.4336 301.2377 -190384.1279 -155496.0977 299.9498 -4.2504 28.8730 561662.7989 5.3495 5.3554 PRESSURE: 3543000 77.2789 49.4276 -131.87 49.4283 93.4216 8.74052 -131.87 8.73919 -213.468 GPRESSURE: 3543000 97.6404 106.23 -114.013 -0.727306 98.1962 44.033 -157.531 9.37299 -124.981 PRESSAVG: 3543000 -9.69845 21.9681 -40.9102 21.9681 22.6812 -20.622 -40.9101 -20.622 -1.10816 GPRESSAVG: 3543000 -9.6507 22.1775 -40.599 22.1082 22.5869 -20.3756 -40.8897 -20.8962 -1.00413 TIMING: 3543000 CPU: 9266.57, 0.00256943/step Wall: 9266.57, 0.00256943/step, 4.60857 hours remaining, 207.753906 MB of memory in use. ENERGY: 3543000 610.8172 1962.2178 1816.9184 104.9605 -212891.8047 18174.2489 0.0000 0.0000 34454.1006 -155768.5412 298.2718 -190222.6418 -155670.9963 299.7474 -14.2558 23.6186 562888.8553 3.9582 3.9774 PRESSURE: 3544000 -110.5 14.4359 -5.93341 14.4357 192.45 -9.36479 -5.93327 -9.36604 22.7742 GPRESSURE: 3544000 -102.478 9.90223 -70.2052 18.8628 252.003 4.01766 65.1146 21.8077 65.0828 PRESSAVG: 3544000 -1.32559 -28.5257 -5.68575 -28.5257 -27.7982 4.92276 -5.68575 4.92283 23.8144 GPRESSAVG: 3544000 -1.24898 -28.6049 -5.6739 -28.85 -27.8767 4.87162 -6.09659 4.72625 23.7838 TIMING: 3544000 CPU: 9269.13, 0.0025625/step Wall: 9269.13, 0.0025625/step, 4.59541 hours remaining, 207.753906 MB of memory in use. ENERGY: 3544000 620.1179 1893.6736 1837.9786 106.6994 -212944.4542 18264.6345 0.0000 0.0000 34547.8711 -155673.4791 299.0836 -190221.3502 -155572.0798 299.3406 34.9080 71.5359 563445.4703 -1.7698 -1.7806 LDB: ============= START OF LOAD BALANCING ============== 9273.15 LDB: ============== END OF LOAD BALANCING =============== 9273.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9273.15 LDB: ============= START OF LOAD BALANCING ============== 9273.41 LDB: Largest compute 5797 load 0.025018 is 20.9% of average load 0.119605 LDB: Average compute 0.001371 is 1.1% of average load 0.119605 LDB: TIME 9273.41 LOAD: AVG 0.119605 MAX 0.165877 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.305 MB LDB: TIME 9273.41 LOAD: AVG 0.119605 MAX 0.165877 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: TIME 9273.42 LOAD: AVG 0.119605 MAX 0.165877 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: ============== END OF LOAD BALANCING =============== 9273.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9273.42 PRESSURE: 3545000 -35.0927 -7.5428 46.3289 -7.54229 94.3936 8.89127 46.329 8.89163 -56.5302 GPRESSURE: 3545000 12.2411 -35.5071 108.246 66.8026 74.7296 -66.6957 7.14771 36.2897 8.443 PRESSAVG: 3545000 -13.2275 15.5019 -8.89903 15.5019 -1.24513 24.0994 -8.89899 24.0993 -15.2166 GPRESSAVG: 3545000 -13.1911 15.7358 -8.74166 15.6145 -0.944256 24.0849 -8.71336 24.5906 -15.4726 TIMING: 3545000 CPU: 9271.71, 0.00257667/step Wall: 9271.71, 0.00257667/step, 4.6201 hours remaining, 205.613281 MB of memory in use. ENERGY: 3545000 652.3347 1888.9865 1839.4956 101.2448 -212836.5766 18183.3390 0.0000 0.0000 34587.2183 -155583.9576 299.4242 -190171.1759 -155493.0927 300.0546 0.9236 31.8046 562735.1537 -9.8964 -9.8693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3545000 WRITING COORDINATES TO RESTART FILE AT STEP 3545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3546000 -370.709 -125.884 119.124 -125.883 -229.311 -180.527 119.123 -180.527 -173.965 GPRESSURE: 3546000 -315.028 -141.405 109.286 -95.7874 -208.703 -104.571 238.411 -115.172 -144.45 PRESSAVG: 3546000 31.6135 -6.46708 20.1867 -6.46711 -3.26303 -3.51557 20.1867 -3.51551 -29.5382 GPRESSAVG: 3546000 31.6813 -7.03922 19.9407 -6.48311 -3.21085 -3.64654 20.4798 -3.91312 -29.6142 TIMING: 3546000 CPU: 9275.33, 0.00362177/step Wall: 9275.33, 0.00362177/step, 6.49302 hours remaining, 205.941406 MB of memory in use. ENERGY: 3546000 689.1186 1917.4350 1868.8956 120.6475 -211913.3147 17764.0895 0.0000 0.0000 34349.0463 -155204.0821 297.3623 -189553.1284 -155107.6263 300.5535 -257.9950 -222.7269 564356.5019 -0.3959 -0.3812 PRESSURE: 3547000 -241.852 -122.777 40.9838 -122.777 -54.3945 -180.951 40.9842 -180.949 -37.0399 GPRESSURE: 3547000 -202.242 -69.2153 21.7165 -112.656 -46.2881 -112.033 -69.5112 -188.718 18.9339 PRESSAVG: 3547000 9.80561 -11.1821 -15.3048 -11.1821 -14.1732 -14.9652 -15.3048 -14.9651 16.4571 GPRESSAVG: 3547000 9.67078 -10.9565 -15.7051 -11.3397 -13.9361 -15.2134 -15.1536 -14.5616 16.5678 TIMING: 3547000 CPU: 9277.89, 0.00256193/step Wall: 9277.89, 0.00256193/step, 4.59227 hours remaining, 205.941406 MB of memory in use. ENERGY: 3547000 638.9065 1901.2667 1819.2587 100.2463 -212433.4918 17897.6255 0.0000 0.0000 34814.6150 -155261.5731 301.3928 -190076.1881 -155169.5464 300.1385 -111.0954 -76.5320 561335.3535 4.0299 4.1008 PRESSURE: 3548000 -151.598 -24.6192 -91.379 -24.6186 7.89625 16.5999 -91.3803 16.6018 -247.72 GPRESSURE: 3548000 -150.49 8.51077 -123.437 -83.7742 78.1166 47.3628 -93.0004 30.0151 -211.764 PRESSAVG: 3548000 9.89589 -12.7441 -10.0293 -12.7441 -27.7212 3.61308 -10.0294 3.61309 20.5353 GPRESSAVG: 3548000 10.0701 -12.7712 -10.0867 -12.9784 -27.7254 3.92188 -10.0019 3.41627 20.4472 TIMING: 3548000 CPU: 9280.45, 0.00255426/step Wall: 9280.45, 0.00255426/step, 4.5778 hours remaining, 205.941406 MB of memory in use. ENERGY: 3548000 666.7022 1891.3861 1825.7344 116.9207 -212402.8697 18037.5975 0.0000 0.0000 34685.0936 -155179.4351 300.2715 -189864.5287 -155084.9491 300.5151 -130.4738 -94.7125 562933.7910 0.9033 0.9307 LDB: ============= START OF LOAD BALANCING ============== 9284.47 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9284.47 LDB: =============== DONE WITH MIGRATION ================ 9284.47 LDB: ============= START OF LOAD BALANCING ============== 9284.72 LDB: Largest compute 5797 load 0.024616 is 20.6% of average load 0.119546 LDB: Average compute 0.001370 is 1.1% of average load 0.119546 LDB: TIME 9284.73 LOAD: AVG 0.119546 MAX 0.163612 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.125 MB LDB: TIME 9284.73 LOAD: AVG 0.119546 MAX 0.163612 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.234 MB LDB: TIME 9284.73 LOAD: AVG 0.119546 MAX 0.163612 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.234 MB LDB: ============== END OF LOAD BALANCING =============== 9284.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9284.73 PRESSURE: 3549000 -135.367 -94.7597 -21.519 -94.7584 -470.295 90.5622 -21.5184 90.5618 -140.11 GPRESSURE: 3549000 -60.2441 -65.2034 -18.3868 -187.495 -421.639 50.0001 -15.4109 27.9068 -153.765 PRESSAVG: 3549000 2.74058 -16.9777 -8.36813 -16.9777 -22.9324 8.73544 -8.36815 8.73542 16.7011 GPRESSAVG: 3549000 2.92869 -17.0759 -8.46446 -16.6844 -23.1492 8.65794 -8.56115 8.56877 17.0281 TIMING: 3549000 CPU: 9283.03, 0.00257961/step Wall: 9283.03, 0.00257961/step, 4.62252 hours remaining, 205.613281 MB of memory in use. ENERGY: 3549000 630.0985 1899.2851 1798.6834 111.8366 -211841.1976 17723.3901 0.0000 0.0000 34792.6870 -154885.2169 301.2030 -189677.9039 -154783.0145 301.2974 -248.5905 -211.8827 564265.9347 -1.1636 -1.0641 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3550000 WRITING COORDINATES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3550000 213.221 -154.536 139.88 -154.536 100.915 43.1229 139.879 43.1228 -440.026 GPRESSURE: 3550000 263.465 -154.528 118.029 -178.248 99.2431 8.69799 165.929 100.016 -389.581 PRESSAVG: 3550000 26.1013 -25.0947 30.3848 -25.0947 -42.2626 -53.7689 30.3848 -53.7689 16.3963 GPRESSAVG: 3550000 26.2188 -25.055 30.5075 -24.9244 -42.2344 -53.6707 30.3377 -53.7065 16.2506 TIMING: 3550000 CPU: 9285.66, 0.0026324/step Wall: 9285.66, 0.0026324/step, 4.71638 hours remaining, 205.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3550000 659.9383 1847.5444 1827.7074 108.1597 -212277.9451 17963.8050 0.0000 0.0000 34661.8604 -155208.9299 300.0704 -189870.7903 -155119.5792 301.2756 -41.9633 -8.9575 561883.1518 0.0783 0.0783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3550000 PRESSURE: 3551000 -97.7232 78.6126 -50.6344 78.6118 -23.0496 -36.9554 -50.6341 -36.9539 -171.671 GPRESSURE: 3551000 -86.9303 -10.3636 -99.6466 22.7672 35.4241 -86.2723 52.8424 -87.8855 -135.641 PRESSAVG: 3551000 27.8648 13.0323 -0.32475 13.0322 -30.3425 39.227 -0.324762 39.2269 0.389646 GPRESSAVG: 3551000 27.4568 13.4531 -0.741377 12.2986 -30.4979 39.5327 -0.495333 39.2252 0.793664 TIMING: 3551000 CPU: 9288.23, 0.00256881/step Wall: 9288.23, 0.00256881/step, 4.60173 hours remaining, 205.816406 MB of memory in use. ENERGY: 3551000 639.2304 1851.4483 1841.4958 103.5738 -212245.6091 17895.1226 0.0000 0.0000 34613.2681 -155301.4702 299.6497 -189914.7383 -155197.2664 300.4187 -97.4814 -62.3824 562467.9280 -0.6960 -0.7492 PRESSURE: 3552000 -233.725 59.5659 -204.639 59.5658 36.1063 -166.571 -204.64 -166.573 -414.306 GPRESSURE: 3552000 -122.372 85.2771 -253.65 46.5438 -45.7929 -146.676 -182.797 -135.518 -333.253 PRESSAVG: 3552000 -18.6281 16.1701 -6.95804 16.1702 18.2416 16.1217 -6.95804 16.1216 4.03915 GPRESSAVG: 3552000 -18.1472 16.5632 -6.51221 16.2579 17.9806 15.6413 -6.78267 16.1047 3.81065 TIMING: 3552000 CPU: 9290.79, 0.00256332/step Wall: 9290.79, 0.00256332/step, 4.59119 hours remaining, 205.816406 MB of memory in use. ENERGY: 3552000 636.5230 1893.4601 1876.3701 110.7285 -212130.6567 17747.7653 0.0000 0.0000 34457.2962 -155408.5136 298.2995 -189865.8098 -155318.2874 300.1391 -203.9747 -167.1391 562899.5984 1.2176 1.2147 LDB: ============= START OF LOAD BALANCING ============== 9294.81 LDB: ============== END OF LOAD BALANCING =============== 9294.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9294.81 LDB: ============= START OF LOAD BALANCING ============== 9295.07 LDB: Largest compute 5797 load 0.024023 is 20.1% of average load 0.119574 LDB: Average compute 0.001372 is 1.1% of average load 0.119574 LDB: TIME 9295.07 LOAD: AVG 0.119574 MAX 0.16555 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 9295.08 LOAD: AVG 0.119574 MAX 0.16555 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: TIME 9295.08 LOAD: AVG 0.119574 MAX 0.16555 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9295.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9295.08 PRESSURE: 3553000 -29.9642 48.2297 -133.392 48.2304 19.5361 57.5442 -133.392 57.5442 239.583 GPRESSURE: 3553000 -23.0105 76.083 -200.514 60.8338 47.0662 93.5798 -55.6091 116.923 300.694 PRESSAVG: 3553000 -3.64004 34.5696 -9.71666 34.5696 24.9296 -7.44812 -9.71669 -7.44811 4.43416 GPRESSAVG: 3553000 -4.14952 33.767 -9.87278 34.8764 25.3236 -7.37106 -9.99662 -6.98613 4.61199 TIMING: 3553000 CPU: 9293.37, 0.00257689/step Wall: 9293.37, 0.00257689/step, 4.61479 hours remaining, 205.359375 MB of memory in use. ENERGY: 3553000 665.2999 1843.1571 1836.8399 110.4659 -213246.1281 18430.7484 0.0000 0.0000 34428.7642 -155930.8527 298.0525 -190359.6169 -155838.9680 299.2278 76.3849 108.2498 561210.6090 8.5746 8.5954 PRESSURE: 3554000 -288.218 74.39 72.6744 74.3909 71.8644 146.496 72.6757 146.497 30.6753 GPRESSURE: 3554000 -255.858 26.8462 21.8972 61.9104 88.99 153.219 3.25848 96.6884 80.3662 PRESSAVG: 3554000 18.3931 -2.46668 -0.170589 -2.46671 -5.93411 -43.2026 -0.1706 -43.2026 -4.26568 GPRESSAVG: 3554000 18.767 -2.55677 -0.079348 -2.26663 -6.34481 -43.071 -0.272726 -43.1193 -4.49144 TIMING: 3554000 CPU: 9295.93, 0.00256215/step Wall: 9295.93, 0.00256215/step, 4.58768 hours remaining, 205.562500 MB of memory in use. ENERGY: 3554000 633.2523 1954.8833 1815.6810 120.4198 -212852.6770 17837.0725 0.0000 0.0000 34561.3095 -155930.0586 299.1999 -190491.3681 -155841.2100 298.3822 -61.8929 -28.8340 559243.6899 2.7311 2.6436 PRESSURE: 3555000 146.507 105.658 -72.7706 105.658 -62.9143 56.8632 -72.7697 56.8629 277.259 GPRESSURE: 3555000 166.883 128.878 -89.8626 18.6454 -38.0377 82.8497 -62.5416 92.6606 335.098 PRESSAVG: 3555000 15.7615 0.865392 -29.087 0.865351 10.1972 27.215 -29.0871 27.2149 -14.7661 GPRESSAVG: 3555000 15.6385 1.07073 -29.4523 0.34977 10.2178 27.5782 -28.86 26.8535 -14.8449 TIMING: 3555000 CPU: 9298.49, 0.00255975/step Wall: 9298.49, 0.00255975/step, 4.58267 hours remaining, 205.562500 MB of memory in use. ENERGY: 3555000 621.9234 1914.0883 1836.6233 117.7736 -213089.7654 18428.2103 0.0000 0.0000 34730.6799 -155440.4666 300.6662 -190171.1465 -155342.4192 299.1251 120.2837 154.6480 561616.0005 3.7309 3.6705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3555000 WRITING COORDINATES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3556000 57.764 -82.8246 -209.618 -82.8234 -74.9874 -192.112 -209.618 -192.11 -153.625 GPRESSURE: 3556000 58.5043 -90.5285 -247.36 -61.4014 -3.70799 -57.1671 -224.162 -222.673 -119.06 PRESSAVG: 3556000 -2.95201 -16.8117 -11.0991 -16.8117 7.7799 -9.43222 -11.0992 -9.4322 -2.85448 GPRESSAVG: 3556000 -2.57603 -16.7816 -10.9118 -16.195 7.88997 -9.56432 -11.3074 -9.03379 -3.22394 TIMING: 3556000 CPU: 9301.08, 0.00258783/step Wall: 9301.08, 0.00258783/step, 4.63222 hours remaining, 205.562500 MB of memory in use. ENERGY: 3556000 617.5397 1894.1695 1833.1500 95.0959 -212956.9931 18088.1777 0.0000 0.0000 34501.3419 -155927.5184 298.6808 -190428.8603 -155830.4222 299.1605 -56.9495 -21.4212 562424.6774 0.6578 0.6967 LDB: ============= START OF LOAD BALANCING ============== 9305.1 LDB: ============== END OF LOAD BALANCING =============== 9305.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9305.1 LDB: ============= START OF LOAD BALANCING ============== 9305.36 LDB: Largest compute 5785 load 0.023604 is 19.8% of average load 0.119506 LDB: Average compute 0.001372 is 1.1% of average load 0.119506 LDB: TIME 9305.36 LOAD: AVG 0.119506 MAX 0.166256 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.941 MB LDB: TIME 9305.36 LOAD: AVG 0.119506 MAX 0.166256 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.941 MB LDB: TIME 9305.36 LOAD: AVG 0.119506 MAX 0.166256 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9305.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9305.37 PRESSURE: 3557000 176.591 188.135 157.823 188.134 91.3589 -75.5655 157.823 -75.567 -134.124 GPRESSURE: 3557000 185.214 185.968 90.2606 243.613 100.892 -88.124 253.895 -130.386 -52.3564 PRESSAVG: 3557000 3.97358 -8.50898 -27.0175 -8.50899 2.74969 1.1832 -27.0175 1.1832 -4.63684 GPRESSAVG: 3557000 4.08375 -8.58446 -27.4425 -8.81007 2.62575 1.44871 -26.5604 0.495938 -4.51676 TIMING: 3557000 CPU: 9303.65, 0.00257315/step Wall: 9303.65, 0.00257315/step, 4.60522 hours remaining, 205.710938 MB of memory in use. ENERGY: 3557000 639.9977 1937.0704 1837.0201 106.5266 -213175.7518 18404.9383 0.0000 0.0000 34441.5402 -155808.6586 298.1631 -190250.1988 -155713.0761 298.9107 44.6086 77.9165 561615.7231 0.6955 0.7309 PRESSURE: 3558000 -137.174 -32.91 30.4407 -32.9104 -12.6915 -55.1509 30.4405 -55.1515 39.566 GPRESSURE: 3558000 -51.7329 -86.8533 -74.0899 -3.28176 35.0933 -42.5905 87.5222 -84.9406 12.9159 PRESSAVG: 3558000 8.87467 37.0046 -9.36166 37.0046 -0.737074 -19.4903 -9.36162 -19.4903 5.28322 GPRESSAVG: 3558000 8.73289 37.0103 -9.53434 37.2786 -0.492341 -20.1538 -9.53361 -19.1692 5.08452 TIMING: 3558000 CPU: 9306.21, 0.002562/step Wall: 9306.21, 0.002562/step, 4.58456 hours remaining, 205.914062 MB of memory in use. ENERGY: 3558000 674.5688 1860.1499 1840.9916 89.3488 -212874.0243 18170.1750 0.0000 0.0000 34776.4592 -155462.3310 301.0625 -190238.7902 -155368.1438 299.7736 -36.7664 -1.2412 561701.8676 4.4736 4.4417 PRESSURE: 3559000 -3.01512 30.8684 -117.314 30.8686 -106.79 0.0999445 -117.314 0.100991 6.10746 GPRESSURE: 3559000 -19.2622 -65.1211 -105.234 63.5333 -53.9741 -33.7909 -156.961 43.3274 68.4255 PRESSAVG: 3559000 31.8674 23.6641 -19.1005 23.6641 -18.7872 -14.6519 -19.1006 -14.6518 -12.7656 GPRESSAVG: 3559000 31.8273 23.5281 -18.4765 23.7709 -18.9063 -14.3509 -19.8272 -14.5631 -12.6955 TIMING: 3559000 CPU: 9308.78, 0.00256234/step Wall: 9308.78, 0.00256234/step, 4.58444 hours remaining, 205.914062 MB of memory in use. ENERGY: 3559000 644.7538 1919.8045 1829.3663 98.0330 -213053.7181 18230.1393 0.0000 0.0000 34819.7363 -155511.8850 301.4371 -190331.6213 -155415.0320 299.6578 -34.5659 -1.6036 562521.8193 0.1049 0.0752 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3560000 WRITING COORDINATES TO RESTART FILE AT STEP 3560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3560000 5.49586 4.17048 -72.3117 4.16921 -216.008 78.9217 -72.3117 78.9213 -337.697 GPRESSURE: 3560000 82.3165 19.0019 -101.813 31.7501 -149.1 93.8335 25.4635 -1.06812 -362.386 PRESSAVG: 3560000 29.803 12.222 -17.2022 12.2219 24.0538 -6.86276 -17.2021 -6.86284 -36.6218 GPRESSAVG: 3560000 29.6199 12.1858 -17.5437 12.0875 24.0597 -7.06788 -16.8337 -6.8414 -36.5425 TIMING: 3560000 CPU: 9311.4, 0.00262478/step Wall: 9311.4, 0.00262478/step, 4.69545 hours remaining, 205.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560000 656.1890 1883.4349 1852.1011 108.4736 -212480.0552 17962.7985 0.0000 0.0000 34649.2839 -155367.7742 299.9615 -190017.0582 -155273.8238 300.0651 -182.7364 -143.0567 562854.7503 5.7450 5.7124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3560000 LDB: ============= START OF LOAD BALANCING ============== 9315.43 LDB: ============== END OF LOAD BALANCING =============== 9315.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9315.43 LDB: ============= START OF LOAD BALANCING ============== 9315.68 LDB: Largest compute 5797 load 0.023562 is 19.7% of average load 0.119552 LDB: Average compute 0.001368 is 1.1% of average load 0.119552 LDB: TIME 9315.69 LOAD: AVG 0.119552 MAX 0.167011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.613 MB LDB: TIME 9315.69 LOAD: AVG 0.119552 MAX 0.167011 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.633 MB LDB: TIME 9315.69 LOAD: AVG 0.119552 MAX 0.167011 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.633 MB LDB: ============== END OF LOAD BALANCING =============== 9315.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9315.69 PRESSURE: 3561000 -107.918 -111.396 -86.0316 -111.397 -340.937 45.3356 -86.0309 45.3369 -58.6667 GPRESSURE: 3561000 -54.9987 -98.8594 -84.6607 -127.082 -298.115 88.3662 -37.9654 41.723 -54.8781 PRESSAVG: 3561000 15.124 47.5738 -17.8214 47.5738 -19.2256 -5.65887 -17.8214 -5.65883 -19.0989 GPRESSAVG: 3561000 15.4473 47.5505 -17.8523 47.7147 -19.4733 -5.37652 -17.6837 -5.48876 -19.0355 TIMING: 3561000 CPU: 9313.98, 0.00258104/step Wall: 9313.98, 0.00258104/step, 4.61648 hours remaining, 205.601562 MB of memory in use. ENERGY: 3561000 639.8069 1943.6992 1816.0165 100.0697 -212568.0731 17969.9228 0.0000 0.0000 34708.0958 -155390.4622 300.4707 -190098.5580 -155297.1028 300.1914 -169.1737 -135.9974 564034.6713 -7.7335 -7.6872 PRESSURE: 3562000 -351.725 -8.34831 -97.5481 -8.34887 -230.782 -55.4404 -97.548 -55.4401 -118.228 GPRESSURE: 3562000 -300.898 36.0547 -121.972 -103.333 -164.343 -41.6129 -49.8925 -69.0945 -126.967 PRESSAVG: 3562000 -3.49997 -3.70116 -38.75 -3.70116 3.75452 -15.6509 -38.75 -15.6509 -4.0684 GPRESSAVG: 3562000 -3.52102 -3.09709 -38.7271 -4.30133 4.1354 -15.7648 -38.6185 -15.1037 -4.41092 TIMING: 3562000 CPU: 9316.54, 0.0025596/step Wall: 9316.54, 0.0025596/step, 4.57742 hours remaining, 205.683594 MB of memory in use. ENERGY: 3562000 689.3174 1855.3843 1830.1989 101.7742 -212627.5359 17778.2127 0.0000 0.0000 34746.8207 -155625.8278 300.8059 -190372.6485 -155533.6165 299.5682 -233.5783 -197.4026 561475.8746 -1.2713 -1.2655 PRESSURE: 3563000 100.66 -67.5883 -16.0443 -67.5891 -44.8374 117.184 -16.0441 117.186 75.7398 GPRESSURE: 3563000 77.4237 -132.853 -24.2971 -16.8242 13.9597 60.9615 37.7989 246.638 145.264 PRESSAVG: 3563000 -6.23571 1.99662 -7.48418 1.99664 32.5275 -22.6889 -7.48415 -22.6889 -20.473 GPRESSAVG: 3563000 -6.4616 1.85798 -7.03689 2.39145 32.2966 -23.1237 -7.69104 -22.7814 -20.2128 TIMING: 3563000 CPU: 9319.1, 0.00255915/step Wall: 9319.1, 0.00255915/step, 4.5759 hours remaining, 205.683594 MB of memory in use. ENERGY: 3563000 629.8270 1861.0471 1833.4877 104.8894 -212934.3391 18170.6594 0.0000 0.0000 34412.9446 -155921.4840 297.9155 -190334.4286 -155826.4643 298.8807 43.8541 78.8824 561037.8878 1.9396 1.8741 PRESSURE: 3564000 91.4621 -129.932 115.052 -129.932 218.708 -105.738 115.053 -105.738 165.5 GPRESSURE: 3564000 102.628 -160.473 143.013 -118.777 288.374 -84.8154 125.717 -155.566 166.859 PRESSAVG: 3564000 7.2708 40.7475 -3.05454 40.7475 -8.97837 20.8183 -3.05451 20.8182 -7.50312 GPRESSAVG: 3564000 7.39901 40.6467 -3.16858 41.0758 -8.65958 21.0186 -3.16969 20.8815 -7.87895 TIMING: 3564000 CPU: 9321.66, 0.00255781/step Wall: 9321.66, 0.00255781/step, 4.57279 hours remaining, 205.683594 MB of memory in use. ENERGY: 3564000 631.8650 1851.8266 1849.0601 112.3919 -213387.6932 18378.2352 0.0000 0.0000 34712.6402 -155851.6743 300.5100 -190564.3145 -155758.9825 298.1633 158.5569 185.9535 561496.2504 -3.0702 -3.0465 LDB: ============= START OF LOAD BALANCING ============== 9325.68 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9325.68 LDB: =============== DONE WITH MIGRATION ================ 9325.68 LDB: ============= START OF LOAD BALANCING ============== 9325.93 LDB: Largest compute 5797 load 0.023611 is 19.7% of average load 0.119549 LDB: Average compute 0.001368 is 1.1% of average load 0.119549 LDB: TIME 9325.94 LOAD: AVG 0.119549 MAX 0.164506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.996 MB LDB: TIME 9325.94 LOAD: AVG 0.119549 MAX 0.164506 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.051 MB LDB: TIME 9325.94 LOAD: AVG 0.119549 MAX 0.164506 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.051 MB LDB: ============== END OF LOAD BALANCING =============== 9325.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9325.94 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3565000 WRITING COORDINATES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3565000 140.002 -142.223 17.7522 -142.223 62.0924 76.9364 17.7511 76.9369 -42.6886 GPRESSURE: 3565000 160.056 -91.7631 34.1207 -198.289 78.4175 18.3501 -28.5217 143.582 26.0505 PRESSAVG: 3565000 -35.7941 -8.33808 0.905919 -8.33806 7.51948 48.3642 0.905935 48.3642 17.5749 GPRESSAVG: 3565000 -35.8515 -8.34136 0.752807 -8.37567 7.54 48.6244 0.963799 48.2932 17.5101 TIMING: 3565000 CPU: 9324.3, 0.00263939/step Wall: 9324.3, 0.00263939/step, 4.7179 hours remaining, 206.125000 MB of memory in use. ENERGY: 3565000 613.2781 1924.1391 1807.6473 105.1105 -213129.7938 18226.8476 0.0000 0.0000 34336.6978 -156116.0734 297.2554 -190452.7712 -156012.7009 298.6084 53.1354 88.1748 560685.7633 -3.5666 -3.6005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3565000 WRITING VELOCITIES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3566000 -199.077 -107.587 82.1223 -107.587 -115.519 11.5911 82.1221 11.5916 -105.294 GPRESSURE: 3566000 -183.671 -66.7439 -38.6496 -120.566 -82.4501 -48.4729 100.124 33.2573 -53.4568 PRESSAVG: 3566000 -13.0652 2.84232 7.27319 2.8423 -0.709353 6.85196 7.27315 6.85198 7.33821 GPRESSAVG: 3566000 -13.0766 2.863 7.49938 2.32985 -0.638235 7.08223 7.88957 6.65357 7.40584 TIMING: 3566000 CPU: 9326.87, 0.00256716/step Wall: 9326.87, 0.00256716/step, 4.58809 hours remaining, 206.125000 MB of memory in use. ENERGY: 3566000 635.6378 1900.4905 1846.6819 112.1035 -213280.1790 18018.1292 0.0000 0.0000 34328.9742 -156438.1619 297.1886 -190767.1361 -156341.8481 297.9864 -139.9634 -106.5259 561106.7803 -2.1455 -2.1030 PRESSURE: 3567000 124.013 -97.2692 -30.7967 -97.2683 -129.828 105.876 -30.7976 105.875 -162.209 GPRESSURE: 3567000 144.657 -54.0475 -162.801 -82.026 -49.477 180.913 -1.10689 56.9562 -169.615 PRESSAVG: 3567000 22.2526 -5.34266 6.45967 -5.34265 12.4865 -0.290057 6.45968 -0.290111 -20.439 GPRESSAVG: 3567000 21.9296 -5.17199 6.59575 -5.33594 12.55 -0.134618 6.39179 -0.233927 -20.2843 TIMING: 3567000 CPU: 9329.43, 0.00256401/step Wall: 9329.43, 0.00256401/step, 4.58174 hours remaining, 206.125000 MB of memory in use. ENERGY: 3567000 638.6119 1923.9650 1842.8323 106.0584 -213163.8801 18194.3223 0.0000 0.0000 34340.8196 -156117.2707 297.2911 -190458.0903 -156027.6788 297.5019 -56.0080 -24.8116 563741.5721 4.7667 4.7318 PRESSURE: 3568000 91.6206 -91.6316 54.7804 -91.6308 -61.4265 -10.5165 54.7803 -10.5165 -40.0662 GPRESSURE: 3568000 84.6425 -66.0485 188.113 -94.9427 -33.9674 -24.0108 11.2534 31.1087 33.2544 PRESSAVG: 3568000 41.814 9.13199 -1.69485 9.13198 -30.0194 4.23928 -1.69485 4.23927 -0.999929 GPRESSAVG: 3568000 41.9683 8.59606 -1.82056 9.65042 -30.2359 3.89345 -1.57074 3.95853 -1.00899 TIMING: 3568000 CPU: 9331.99, 0.00256096/step Wall: 9331.99, 0.00256096/step, 4.57558 hours remaining, 206.125000 MB of memory in use. ENERGY: 3568000 621.9125 1903.1512 1822.7500 112.4193 -213381.0860 18302.0481 0.0000 0.0000 34429.2244 -156189.5806 298.0564 -190618.8050 -156096.5128 297.7364 -3.2907 27.9765 562124.2167 3.5982 3.5745 LDB: ============= START OF LOAD BALANCING ============== 9336.01 LDB: ============== END OF LOAD BALANCING =============== 9336.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9336.01 LDB: ============= START OF LOAD BALANCING ============== 9336.27 LDB: Largest compute 5797 load 0.023680 is 19.8% of average load 0.119587 LDB: Average compute 0.001361 is 1.1% of average load 0.119587 LDB: TIME 9336.27 LOAD: AVG 0.119587 MAX 0.164938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.418 MB LDB: TIME 9336.27 LOAD: AVG 0.119587 MAX 0.164938 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.418 MB LDB: TIME 9336.27 LOAD: AVG 0.119587 MAX 0.164938 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9336.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9336.28 PRESSURE: 3569000 -18.8846 -143.745 -62.4436 -143.744 -278.86 87.0353 -62.4437 87.0359 126.31 GPRESSURE: 3569000 34.2973 -143.574 -44.1542 -132.963 -244.12 33.0502 -77.7268 100.932 140.036 PRESSAVG: 3569000 13.966 -27.188 -21.6703 -27.188 -28.7068 -3.57777 -21.6704 -3.5778 -7.87631 GPRESSAVG: 3569000 13.7947 -26.8742 -22.0336 -27.421 -28.6626 -3.16439 -21.8244 -3.65824 -7.63685 TIMING: 3569000 CPU: 9334.56, 0.00257204/step Wall: 9334.56, 0.00257204/step, 4.59466 hours remaining, 208.437500 MB of memory in use. ENERGY: 3569000 634.0072 1878.6512 1848.5422 106.8845 -212958.5663 18058.0031 0.0000 0.0000 34524.1871 -155908.2909 298.8785 -190432.4781 -155810.9015 298.1024 -57.1448 -23.2625 561920.1435 -7.5391 -7.5016 PRESSURE: 3570000 -10.1033 165.512 7.96473 165.512 -55.106 97.4144 7.96391 97.4144 30.8196 GPRESSURE: 3570000 -24.6466 188.717 45.0374 160.914 2.73568 67.5969 34.3538 165.297 62.6265 PRESSAVG: 3570000 -21.6141 -18.3252 19.0848 -18.3252 12.0626 2.41775 19.0847 2.4177 26.7931 GPRESSAVG: 3570000 -21.4502 -18.0707 19.2897 -18.6296 11.789 2.52827 19.268 2.43533 26.8458 TIMING: 3570000 CPU: 9337.13, 0.0025639/step Wall: 9337.13, 0.0025639/step, 4.57941 hours remaining, 208.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570000 679.1701 1957.7158 1809.0858 132.2633 -212997.2057 18153.1962 0.0000 0.0000 34450.8923 -155814.8822 298.2440 -190265.7745 -155723.7392 299.1541 -11.4632 13.5719 560897.6806 5.7472 5.7282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3570000 WRITING COORDINATES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3571000 -106.291 -240.008 123.168 -240.008 144.336 -36.3168 123.168 -36.3182 -123.695 GPRESSURE: 3571000 -77.8066 -218.579 136.902 -201.612 209.185 -6.11885 66.9407 -28.7914 -114.209 PRESSAVG: 3571000 -20.9607 -13.6192 6.06216 -13.6192 24.078 -4.20887 6.06214 -4.2089 12.8424 GPRESSAVG: 3571000 -20.8362 -14.235 6.21069 -13.4316 24.0723 -4.71121 5.62701 -3.74478 12.8482 TIMING: 3571000 CPU: 9339.71, 0.00258093/step Wall: 9339.71, 0.00258093/step, 4.6091 hours remaining, 208.902344 MB of memory in use. ENERGY: 3571000 653.6857 1900.4008 1841.1545 100.4394 -212721.9452 18206.5371 0.0000 0.0000 34535.6678 -155484.0599 298.9779 -190019.7278 -155391.8456 299.5202 -28.5498 5.7229 563685.5965 5.3199 5.3614 PRESSURE: 3572000 -153.835 31.754 -163.954 31.7544 -5.0247 52.4071 -163.955 52.406 -65.0128 GPRESSURE: 3572000 -94.7184 77.4487 -43.2661 -29.2639 22.3729 -20.9049 -240.921 62.0521 -55.9242 PRESSAVG: 3572000 36.2634 -0.298014 -28.2052 -0.298038 27.5837 -14.4428 -28.2052 -14.4429 -55.8792 GPRESSAVG: 3572000 36.0972 0.187329 -28.5226 -0.488415 27.412 -14.7962 -28.1287 -14.5762 -55.666 TIMING: 3572000 CPU: 9342.27, 0.00255808/step Wall: 9342.27, 0.00255808/step, 4.56759 hours remaining, 208.902344 MB of memory in use. ENERGY: 3572000 627.2972 1929.6692 1816.6508 109.4070 -212360.2457 17915.3587 0.0000 0.0000 34667.9861 -155293.8767 300.1234 -189961.8628 -155203.7964 299.8441 -74.6241 -42.7566 564466.1583 2.6560 2.6144 LDB: ============= START OF LOAD BALANCING ============== 9346.29 LDB: ============== END OF LOAD BALANCING =============== 9346.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9346.29 LDB: ============= START OF LOAD BALANCING ============== 9346.55 LDB: Largest compute 5797 load 0.024760 is 20.7% of average load 0.119565 LDB: Average compute 0.001369 is 1.1% of average load 0.119565 LDB: TIME 9346.55 LOAD: AVG 0.119565 MAX 0.164784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.387 MB LDB: TIME 9346.55 LOAD: AVG 0.119565 MAX 0.164784 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.391 MB LDB: TIME 9346.55 LOAD: AVG 0.119565 MAX 0.164784 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.391 MB LDB: ============== END OF LOAD BALANCING =============== 9346.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9346.56 PRESSURE: 3573000 -94.6398 85.2704 -55.098 85.27 179.797 38.0523 -55.0984 38.0516 81.4792 GPRESSURE: 3573000 -48.8615 95.0185 -146.661 106.436 147.12 76.2197 -77.5047 -4.29488 164.252 PRESSAVG: 3573000 16.4445 -24.7451 -36.407 -24.7451 4.05759 9.4626 -36.407 9.46263 5.19426 GPRESSAVG: 3573000 16.468 -24.8408 -36.021 -24.1775 4.32928 9.55931 -36.7866 9.2782 5.10924 TIMING: 3573000 CPU: 9344.85, 0.00257966/step Wall: 9344.85, 0.00257966/step, 4.60541 hours remaining, 205.160156 MB of memory in use. ENERGY: 3573000 617.5951 1909.6346 1859.6060 106.1405 -212723.3180 18256.4355 0.0000 0.0000 34510.9292 -155462.9771 298.7638 -189973.9063 -155378.3650 299.7998 55.5455 87.5034 563159.7015 8.5654 8.6355 PRESSURE: 3574000 -14.1772 -126.683 -5.46988 -126.684 -47.4733 -72.223 -5.47129 -72.2227 -156.207 GPRESSURE: 3574000 -22.6345 -121.172 16.5024 -162.212 29.2111 -59.3029 -49.071 -8.70886 -117.269 PRESSAVG: 3574000 3.30505 -24.8594 -19.5871 -24.8594 5.13314 20.3339 -19.5871 20.3339 3.58036 GPRESSAVG: 3574000 3.18364 -25.0508 -19.5323 -24.8448 5.28691 20.1249 -19.7439 20.5408 3.70357 TIMING: 3574000 CPU: 9347.41, 0.0025615/step Wall: 9347.41, 0.0025615/step, 4.57228 hours remaining, 205.429688 MB of memory in use. ENERGY: 3574000 651.6693 1898.7455 1848.8970 104.2351 -212626.8029 18049.1290 0.0000 0.0000 34811.8536 -155262.2733 301.3689 -190074.1270 -155166.7070 299.9083 -72.6193 -36.8974 562736.0066 4.0062 4.0580 PRESSURE: 3575000 -243.044 -133.683 87.7646 -133.684 40.294 -119.511 87.7651 -119.511 -191.743 GPRESSURE: 3575000 -177.356 -59.2444 120.714 -175.954 41.7076 -143.219 39.3143 -90.5025 -153.565 PRESSAVG: 3575000 30.0041 -1.78589 3.2695 -1.78591 4.38382 -34.5398 3.26953 -34.5398 -36.8864 GPRESSAVG: 3575000 29.9593 -2.17991 3.57723 -2.00934 4.28887 -34.1579 3.48074 -34.6893 -37.0404 TIMING: 3575000 CPU: 9349.97, 0.00256122/step Wall: 9349.97, 0.00256122/step, 4.57106 hours remaining, 205.429688 MB of memory in use. ENERGY: 3575000 679.1047 1856.9987 1852.7453 102.3280 -212150.5311 18050.1954 0.0000 0.0000 34358.7395 -155250.4196 297.4462 -189609.1590 -155143.7320 300.6150 -131.4976 -96.4046 563581.9729 -0.8328 -0.9307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3575000 WRITING COORDINATES TO RESTART FILE AT STEP 3575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3576000 54.5382 54.7357 -192.089 54.7356 56.7993 208.003 -192.088 208.003 -128.31 GPRESSURE: 3576000 75.7569 11.3269 -220.447 52.2124 58.5738 165.73 -154.78 126.803 -40.4278 PRESSAVG: 3576000 -10.659 -15.4399 1.18462 -15.4398 -21.6145 13.9435 1.1846 13.9435 25.0746 GPRESSAVG: 3576000 -10.6279 -15.1209 0.620538 -15.5951 -21.8958 13.6606 1.39598 14.1219 25.4262 TIMING: 3576000 CPU: 9352.55, 0.00258047/step Wall: 9352.55, 0.00258047/step, 4.60471 hours remaining, 205.429688 MB of memory in use. ENERGY: 3576000 657.7065 1822.9949 1846.0039 120.5170 -213044.1141 18238.1947 0.0000 0.0000 34678.5531 -155680.1439 300.2149 -190358.6971 -155585.0239 299.2962 -5.6576 31.3010 561699.8505 -2.3996 -2.3658 LDB: ============= START OF LOAD BALANCING ============== 9356.57 LDB: ============== END OF LOAD BALANCING =============== 9356.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9356.57 LDB: ============= START OF LOAD BALANCING ============== 9356.83 LDB: Largest compute 5797 load 0.023575 is 19.7% of average load 0.119632 LDB: Average compute 0.001365 is 1.1% of average load 0.119632 LDB: TIME 9356.83 LOAD: AVG 0.119632 MAX 0.168645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.25 MB LDB: TIME 9356.83 LOAD: AVG 0.119632 MAX 0.168645 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: TIME 9356.83 LOAD: AVG 0.119632 MAX 0.168645 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: ============== END OF LOAD BALANCING =============== 9356.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9356.84 PRESSURE: 3577000 145.751 155.719 55.829 155.719 -168.719 -21.0754 55.829 -21.0746 -98.9065 GPRESSURE: 3577000 144.291 129.891 -36.365 137.38 -87.9851 -103.047 42.5314 25.22 -72.8082 PRESSAVG: 3577000 -14.073 26.8172 -13.2291 26.8172 -17.3927 27.2239 -13.2291 27.2239 26.5623 GPRESSAVG: 3577000 -13.9254 27.1449 -13.432 26.6297 -17.0425 27.2291 -12.5238 27.0122 26.4532 TIMING: 3577000 CPU: 9355.12, 0.00257388/step Wall: 9355.12, 0.00257388/step, 4.59223 hours remaining, 206.226562 MB of memory in use. ENERGY: 3577000 658.7951 1881.4406 1824.9504 113.2446 -212906.9187 18156.5555 0.0000 0.0000 34724.2975 -155547.6351 300.6109 -190271.9325 -155458.2165 299.7610 -40.6250 -5.5008 562923.1556 -1.6345 -1.5049 PRESSURE: 3578000 -183.326 39.2265 74.6917 39.2264 -229.541 109.407 74.6904 109.409 -97.3619 GPRESSURE: 3578000 -177.066 -32.1659 112.415 86.9104 -165.405 90.647 -1.48053 112.598 -65.2404 PRESSAVG: 3578000 -27.5202 -22.384 4.49634 -22.384 -39.5919 10.4826 4.49631 10.4826 62.2253 GPRESSAVG: 3578000 -27.4373 -22.5585 4.73455 -22.6397 -39.5525 10.5153 3.84335 10.5285 62.1555 TIMING: 3578000 CPU: 9357.68, 0.00255662/step Wall: 9357.68, 0.00255662/step, 4.56073 hours remaining, 206.226562 MB of memory in use. ENERGY: 3578000 611.5868 1877.1997 1830.6292 109.9421 -212842.5361 18041.2481 0.0000 0.0000 34554.2770 -155817.6533 299.1390 -190371.9303 -155724.4599 299.5388 -170.0763 -135.9037 563196.0596 -1.6290 -1.6114 PRESSURE: 3579000 170.691 -125.662 -147.29 -125.661 -68.9836 27.4497 -147.29 27.4494 102.085 GPRESSURE: 3579000 136.197 -125.096 -157.32 -70.454 -50.0888 10.0916 -22.8142 25.0142 218.071 PRESSAVG: 3579000 24.4625 -5.85857 -4.07526 -5.85856 -9.05113 26.4932 -4.07524 26.4933 -17.862 GPRESSAVG: 3579000 24.2988 -6.06386 -4.37624 -5.81797 -8.85527 26.9273 -3.5856 26.3875 -17.7099 TIMING: 3579000 CPU: 9360.24, 0.00255936/step Wall: 9360.24, 0.00255936/step, 4.56491 hours remaining, 206.226562 MB of memory in use. ENERGY: 3579000 631.6607 1906.9426 1839.5435 107.3018 -213067.4768 18262.4483 0.0000 0.0000 34490.0675 -155829.5124 298.5832 -190319.5799 -155727.9807 298.8871 67.9305 101.3931 561917.5215 -0.8169 -0.7555 PRESSURE: 3580000 -163.881 -113.726 54.3632 -113.726 80.4949 107.306 54.3632 107.306 -17.4728 GPRESSURE: 3580000 -99.7512 -48.6313 77.2497 -106.999 73.1882 40.3678 103.586 146.246 11.5746 PRESSAVG: 3580000 -7.8789 -7.13131 9.18704 -7.13131 8.51722 -19.4866 9.18704 -19.4866 8.98063 GPRESSAVG: 3580000 -7.73117 -6.90174 9.65759 -7.13194 8.32103 -19.629 8.89775 -19.2673 9.02452 TIMING: 3580000 CPU: 9362.79, 0.00255311/step Wall: 9362.79, 0.00255311/step, 4.55304 hours remaining, 206.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580000 637.2038 1796.2982 1808.7797 104.0527 -212514.2884 17985.2866 0.0000 0.0000 34501.9197 -155680.7476 298.6858 -190182.6673 -155591.0722 298.8239 -33.6195 -4.9961 560275.9881 3.2063 3.2048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3580000 WRITING COORDINATES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9366.86 LDB: ============== END OF LOAD BALANCING =============== 9366.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9366.86 LDB: ============= START OF LOAD BALANCING ============== 9367.12 LDB: Largest compute 5797 load 0.023992 is 20.1% of average load 0.119591 LDB: Average compute 0.001367 is 1.1% of average load 0.119591 LDB: TIME 9367.12 LOAD: AVG 0.119591 MAX 0.163111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.074 MB LDB: TIME 9367.12 LOAD: AVG 0.119591 MAX 0.163111 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.277 MB LDB: TIME 9367.12 LOAD: AVG 0.119591 MAX 0.163111 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9367.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9367.13 PRESSURE: 3581000 154.566 26.0804 -9.89322 26.0798 -244.869 -121.43 -9.89273 -121.431 -50.9294 GPRESSURE: 3581000 191.125 88.4408 29.1669 60.4627 -201.811 -181.372 -32.0071 -89.4612 -24.5536 PRESSAVG: 3581000 -2.52295 -1.75635 10.5977 -1.75636 31.8767 -12.725 10.5977 -12.725 -19.2983 GPRESSAVG: 3581000 -2.31109 -2.1024 10.5475 -1.65827 32.0116 -12.5166 11.0618 -12.968 -19.4122 TIMING: 3581000 CPU: 9365.42, 0.00262396/step Wall: 9365.42, 0.00262396/step, 4.67866 hours remaining, 204.609375 MB of memory in use. ENERGY: 3581000 608.4625 1882.0934 1829.1442 95.7431 -212769.3205 17994.1624 0.0000 0.0000 34743.9350 -155615.7800 300.7809 -190359.7150 -155522.5817 299.3693 -47.0774 -11.7465 560977.8848 3.3518 3.4294 PRESSURE: 3582000 -118.402 -256.119 60.2962 -256.119 87.5094 16.6259 60.2963 16.6262 48.3781 GPRESSURE: 3582000 -108.267 -284.14 14.6595 -270.311 71.2331 1.56914 42.039 48.2076 155.372 PRESSAVG: 3582000 11.5914 -28.2397 2.35945 -28.2396 -28.544 18.7341 2.35944 18.7341 27.6338 GPRESSAVG: 3582000 11.5734 -28.319 2.14499 -28.1552 -28.7083 18.456 2.10244 18.9123 27.7591 TIMING: 3582000 CPU: 9367.98, 0.00256354/step Wall: 9367.98, 0.00256354/step, 4.57023 hours remaining, 204.609375 MB of memory in use. ENERGY: 3582000 608.0560 1857.5123 1807.3214 110.3806 -212758.3646 18175.8405 0.0000 0.0000 34673.3781 -155525.8757 300.1701 -190199.2539 -155430.9977 299.4106 5.8286 39.4458 563026.0176 3.5604 3.5414 PRESSURE: 3583000 108.475 -87.2298 109.055 -87.2294 322.486 72.1826 109.055 72.184 448.657 GPRESSURE: 3583000 113.526 -82.1515 89.7423 -92.0953 398.771 10.1623 132.136 90.8196 467.362 PRESSAVG: 3583000 12.7767 -38.866 9.76682 -38.866 -44.6785 -2.20857 9.76687 -2.20858 37.2759 GPRESSAVG: 3583000 12.6437 -38.7021 9.84263 -39.0455 -44.6787 -2.46535 9.47212 -1.77781 37.4506 TIMING: 3583000 CPU: 9370.54, 0.00255927/step Wall: 9370.54, 0.00255927/step, 4.56189 hours remaining, 204.609375 MB of memory in use. ENERGY: 3583000 597.9318 1912.1979 1852.8951 119.0660 -212997.5860 18511.8484 0.0000 0.0000 34635.7247 -155367.9221 299.8441 -190003.6468 -155279.7702 300.1598 293.2058 326.5530 561648.0811 1.7914 1.8052 PRESSURE: 3584000 133.246 -54.8801 12.3134 -54.8808 21.4019 9.94331 12.3124 9.94269 -121.293 GPRESSURE: 3584000 140.677 -60.9645 7.13127 -100.354 64.2875 28.5418 29.6828 53.571 -73.93 PRESSAVG: 3584000 -14.608 -36.6288 21.6422 -36.6288 30.2708 4.06507 21.6422 4.06507 6.59692 GPRESSAVG: 3584000 -14.5469 -36.7594 21.1849 -36.5228 30.2203 4.29059 22.2308 3.82723 6.57029 TIMING: 3584000 CPU: 9373.09, 0.00255641/step Wall: 9373.09, 0.00255641/step, 4.55609 hours remaining, 204.609375 MB of memory in use. ENERGY: 3584000 617.2064 1886.3116 1868.7262 106.0951 -212886.4726 18229.2119 0.0000 0.0000 34724.1368 -155454.7847 300.6095 -190178.9214 -155354.1575 300.5841 11.1183 43.6783 562287.1374 7.4199 7.4145 LDB: ============= START OF LOAD BALANCING ============== 9377.11 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9377.11 LDB: =============== DONE WITH MIGRATION ================ 9377.11 LDB: ============= START OF LOAD BALANCING ============== 9377.37 LDB: Largest compute 5797 load 0.024129 is 20.2% of average load 0.119614 LDB: Average compute 0.001363 is 1.1% of average load 0.119614 LDB: TIME 9377.37 LOAD: AVG 0.119614 MAX 0.161895 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 9377.37 LOAD: AVG 0.119614 MAX 0.161895 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: TIME 9377.37 LOAD: AVG 0.119614 MAX 0.161895 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: ============== END OF LOAD BALANCING =============== 9377.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9377.38 PRESSURE: 3585000 100.07 22.2671 19.1835 22.2673 40.3893 6.92012 19.1834 6.91998 83.1945 GPRESSURE: 3585000 185.776 47.7969 66.2977 21.5607 44.7439 61.5233 -10.8768 -8.67193 103.358 PRESSAVG: 3585000 18.0249 -34.2764 23.313 -34.2764 -13.7724 30.8872 23.313 30.8872 19.9154 GPRESSAVG: 3585000 18.2049 -34.3013 23.8989 -34.3958 -13.8797 30.956 22.9546 30.7482 20.1865 TIMING: 3585000 CPU: 9375.66, 0.00256696/step Wall: 9375.66, 0.00256696/step, 4.57417 hours remaining, 204.859375 MB of memory in use. ENERGY: 3585000 622.8447 1849.3455 1851.7295 103.3683 -212571.5415 18219.8491 0.0000 0.0000 34583.0328 -155341.3716 299.3880 -189924.4044 -155249.3504 300.1276 74.5512 111.2926 563766.1284 8.0560 8.1706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3585000 WRITING COORDINATES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3586000 -253.106 54.88 44.8755 54.8803 95.4338 -81.1124 44.8753 -81.113 -272.059 GPRESSURE: 3586000 -208.579 44.2807 -23.8012 21.0605 110.148 -74.8498 -3.79672 -8.62542 -231.022 PRESSAVG: 3586000 -24.3748 13.3011 5.57179 13.3011 0.987603 6.94757 5.57175 6.94753 1.1457 GPRESSAVG: 3586000 -24.2195 12.8478 4.82931 13.7313 1.12766 6.9889 5.66326 7.16681 0.981691 TIMING: 3586000 CPU: 9378.23, 0.00257254/step Wall: 9378.23, 0.00257254/step, 4.5834 hours remaining, 205.304688 MB of memory in use. ENERGY: 3586000 632.7670 1883.5371 1825.7194 106.5337 -212338.3805 17819.9594 0.0000 0.0000 34478.4291 -155591.4347 298.4824 -190069.8638 -155499.2548 299.6883 -143.2437 -109.8174 561450.7590 -7.4138 -7.3701 PRESSURE: 3587000 78.0683 -95.7914 -82.3926 -95.7913 -363.684 6.3123 -82.3938 6.31224 -17.2796 GPRESSURE: 3587000 75.7454 -74.322 -87.3311 -35.609 -315.355 24.4924 -70.4103 -110.111 35.9936 PRESSAVG: 3587000 -55.5059 -47.6076 10.3572 -47.6075 41.372 -8.4368 10.3573 -8.4368 -1.34411 GPRESSAVG: 3587000 -55.7156 -47.0471 10.5138 -47.7698 41.2859 -8.47768 10.6211 -8.5092 -1.19302 TIMING: 3587000 CPU: 9380.78, 0.00255057/step Wall: 9380.78, 0.00255057/step, 4.54356 hours remaining, 205.304688 MB of memory in use. ENERGY: 3587000 659.1741 1894.2238 1831.2631 114.7069 -212785.5640 18120.3531 0.0000 0.0000 34600.2929 -155565.5502 299.5374 -190165.8431 -155466.2236 299.9097 -100.9651 -67.8722 561669.5047 -5.1593 -5.2076 PRESSURE: 3588000 200.676 -143.509 -144.429 -143.509 226.079 -29.7952 -144.43 -29.7961 116.821 GPRESSURE: 3588000 254.538 -250.05 -108.498 -150.801 299.803 -45.1741 -158.311 34.5223 93.4526 PRESSAVG: 3588000 27.8499 -32.702 25.8823 -32.702 4.23998 -4.14001 25.8824 -4.14 -9.90211 GPRESSAVG: 3588000 27.6211 -33.1228 26.4687 -32.5369 4.47792 -3.73014 25.3091 -4.5185 -10.0369 TIMING: 3588000 CPU: 9383.35, 0.00256047/step Wall: 9383.35, 0.00256047/step, 4.56047 hours remaining, 205.304688 MB of memory in use. ENERGY: 3588000 615.0297 1847.5078 1839.2887 106.3055 -213247.0096 18543.6478 0.0000 0.0000 34651.3637 -155643.8665 299.9795 -190295.2302 -155543.2108 300.1308 181.1922 215.9310 562129.2002 7.3959 7.3540 LDB: ============= START OF LOAD BALANCING ============== 9387.36 LDB: ============== END OF LOAD BALANCING =============== 9387.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9387.37 LDB: ============= START OF LOAD BALANCING ============== 9387.62 LDB: Largest compute 5797 load 0.023968 is 20.0% of average load 0.119581 LDB: Average compute 0.001361 is 1.1% of average load 0.119581 LDB: TIME 9387.63 LOAD: AVG 0.119581 MAX 0.163211 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 9387.63 LOAD: AVG 0.119581 MAX 0.163211 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 9387.63 LOAD: AVG 0.119581 MAX 0.163211 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: ============== END OF LOAD BALANCING =============== 9387.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9387.63 PRESSURE: 3589000 8.87564 -48.8954 -74.5815 -48.8955 196.45 21.1272 -74.5815 21.1269 -36.074 GPRESSURE: 3589000 -20.8471 -87.1087 -27.7047 3.66015 230.003 0.31891 -54.6498 12.4669 55.4294 PRESSAVG: 3589000 10.2122 -3.50891 -7.77482 -3.50885 -25.959 4.85502 -7.77483 4.85506 17.5824 GPRESSAVG: 3589000 10.4634 -3.13059 -8.08087 -3.9645 -25.8799 4.65603 -7.42785 4.80327 17.5281 TIMING: 3589000 CPU: 9385.92, 0.00257143/step Wall: 9385.92, 0.00257143/step, 4.57929 hours remaining, 205.507812 MB of memory in use. ENERGY: 3589000 621.7347 1858.3885 1834.8913 107.1203 -212478.6614 18264.3784 0.0000 0.0000 34382.7108 -155409.4374 297.6538 -189792.1482 -155313.0959 299.3659 56.4173 88.1952 563657.9052 0.6119 0.7039 PRESSURE: 3590000 -53.8408 142.269 -39.6289 142.268 -419.932 -13.4116 -39.6293 -13.4133 123.024 GPRESSURE: 3590000 -40.5311 162.736 -48.3972 128.509 -311.443 47.2731 -140.489 -105.381 104.764 PRESSAVG: 3590000 -32.1587 -10.3291 -17.5601 -10.3291 24.1706 3.71719 -17.5601 3.71717 1.65702 GPRESSAVG: 3590000 -32.0887 -10.6809 -17.744 -10.2261 24.1734 3.62878 -17.7119 3.69297 1.61725 TIMING: 3590000 CPU: 9388.48, 0.00256091/step Wall: 9388.48, 0.00256091/step, 4.55984 hours remaining, 205.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590000 649.1950 1871.6086 1856.1836 107.0713 -212331.7100 18065.7655 0.0000 0.0000 34608.3729 -155173.5131 299.6073 -189781.8860 -155081.6092 300.2847 -116.9160 -82.4033 565435.9051 -2.1103 -2.0993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3590000 WRITING COORDINATES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3591000 272.065 62.5484 -145.809 62.5488 4.33513 30.686 -145.808 30.6853 106.744 GPRESSURE: 3591000 346.407 -33.3289 -87.8398 45.9728 34.5008 -30.9228 -115.011 39.8213 108.509 PRESSAVG: 3591000 41.7713 -1.74546 10.6106 -1.74547 6.38658 -22.8957 10.6106 -22.8956 -33.0515 GPRESSAVG: 3591000 41.5649 -1.73091 10.4869 -1.3729 6.57242 -22.8742 11.0479 -22.6217 -32.7978 TIMING: 3591000 CPU: 9391.68, 0.00320289/step Wall: 9391.68, 0.00320289/step, 5.70204 hours remaining, 205.835938 MB of memory in use. ENERGY: 3591000 608.9980 1887.3955 1841.9527 117.2014 -212798.7336 18298.8291 0.0000 0.0000 34670.3680 -155373.9889 300.1440 -190044.3569 -155273.5001 300.6251 127.7148 163.1392 562422.9694 5.0355 5.1132 PRESSURE: 3592000 -49.8485 120.586 74.52 120.585 25.163 4.74533 74.5198 4.74572 41.1696 GPRESSURE: 3592000 -47.1088 77.9387 91.1097 107.386 110.09 -31.1305 104.602 11.8844 54.2323 PRESSAVG: 3592000 -15.9434 36.9771 21.1149 36.9771 15.9652 1.50439 21.1149 1.50442 7.47357 GPRESSAVG: 3592000 -15.7238 36.5737 21.1571 36.7731 16.2002 1.48386 21.0802 1.40249 7.07165 TIMING: 3592000 CPU: 9394.24, 0.00255451/step Wall: 9394.24, 0.00255451/step, 4.54703 hours remaining, 205.835938 MB of memory in use. ENERGY: 3592000 639.8172 1911.8664 1841.3226 111.0388 -213239.5455 18349.7111 0.0000 0.0000 34514.0119 -155871.7775 298.7905 -190385.7894 -155773.6888 299.1185 5.4947 39.0713 562414.7320 2.4985 2.5160 LDB: ============= START OF LOAD BALANCING ============== 9398.25 LDB: ============== END OF LOAD BALANCING =============== 9398.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9398.25 LDB: ============= START OF LOAD BALANCING ============== 9398.51 LDB: Largest compute 5797 load 0.025485 is 21.3% of average load 0.119550 LDB: Average compute 0.001360 is 1.1% of average load 0.119550 LDB: TIME 9398.51 LOAD: AVG 0.11955 MAX 0.161069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.41 MB LDB: TIME 9398.51 LOAD: AVG 0.11955 MAX 0.161069 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: TIME 9398.51 LOAD: AVG 0.11955 MAX 0.161069 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9398.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9398.52 PRESSURE: 3593000 -145.135 -58.9571 -99.2146 -58.9577 -135.758 -147.771 -99.2141 -147.77 42.9156 GPRESSURE: 3593000 -58.8754 -98.8182 -81.1667 -12.6798 -148.944 -85.4681 -7.2892 -161.099 69.393 PRESSAVG: 3593000 -6.40254 31.6724 11.6549 31.6725 -12.6348 -25.6592 11.6549 -25.6593 6.36475 GPRESSAVG: 3593000 -6.09139 31.9716 11.598 31.822 -13.0359 -26.0433 11.895 -25.1972 6.54753 TIMING: 3593000 CPU: 9396.8, 0.00256468/step Wall: 9396.8, 0.00256468/step, 4.56443 hours remaining, 206.167969 MB of memory in use. ENERGY: 3593000 661.5026 1880.0099 1809.5098 118.4795 -212678.3786 18054.7708 0.0000 0.0000 34415.8040 -155738.3020 297.9403 -190154.1060 -155650.3075 297.9568 -79.3258 -46.1421 563076.9905 -4.2242 -4.1933 PRESSURE: 3594000 85.9804 -63.5279 -8.33806 -63.528 -228.642 38.2074 -8.3392 38.2062 112.383 GPRESSURE: 3594000 155.329 -51.8213 26.8196 -26.25 -205.996 37.2309 -23.7004 -21.8304 129.914 PRESSAVG: 3594000 -7.54178 22.8717 -8.38135 22.8717 14.0374 1.95906 -8.38138 1.95908 -4.95201 GPRESSAVG: 3594000 -7.65523 23.2286 -8.07266 22.9243 14.41 2.07644 -8.61438 2.16121 -5.05357 TIMING: 3594000 CPU: 9399.35, 0.00254979/step Wall: 9399.35, 0.00254979/step, 4.5372 hours remaining, 206.632812 MB of memory in use. ENERGY: 3594000 630.8030 1908.2219 1826.6763 108.5097 -212721.7395 18161.4980 0.0000 0.0000 34539.8025 -155546.2281 299.0137 -190086.0305 -155450.2490 298.7796 -10.0929 26.4157 562590.9986 0.5145 0.5671 PRESSURE: 3595000 213.519 120.784 -171.558 120.784 -263.326 70.6944 -171.558 70.6946 -17.6989 GPRESSURE: 3595000 218.685 267.551 -113.493 137.51 -159.858 113.361 -173.557 61.9111 -18.4757 PRESSAVG: 3595000 -14.1715 23.6902 29.3404 23.6902 9.24351 36.648 29.3404 36.648 7.55331 GPRESSAVG: 3595000 -14.0394 23.4876 29.4666 23.8674 8.96148 36.7152 28.8218 36.2447 7.92782 TIMING: 3595000 CPU: 9401.91, 0.00255802/step Wall: 9401.91, 0.00255802/step, 4.55115 hours remaining, 206.683594 MB of memory in use. ENERGY: 3595000 644.9674 1876.2777 1836.9276 104.0872 -212609.1060 18194.5597 0.0000 0.0000 34441.8015 -155510.4850 298.1653 -189952.2864 -155413.4462 299.7955 -22.5020 13.4507 562836.5860 0.8751 0.9500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3595000 WRITING COORDINATES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3596000 -179.531 3.84498 6.44647 3.84385 -54.6385 83.0941 6.44569 83.0928 -38.1268 GPRESSURE: 3596000 -97.9557 -60.046 -48.6438 23.9121 -85.3428 99.377 29.8102 128.964 10.271 PRESSAVG: 3596000 37.7515 -2.77123 14.0556 -2.77125 4.35529 39.4427 14.0555 39.4427 -40.1811 GPRESSAVG: 3596000 37.8762 -2.79123 13.7821 -2.75131 4.33134 39.8322 14.4158 39.2991 -40.2039 TIMING: 3596000 CPU: 9404.61, 0.00270384/step Wall: 9404.61, 0.00270384/step, 4.80983 hours remaining, 206.683594 MB of memory in use. ENERGY: 3596000 643.8550 1838.0181 1837.4122 102.9356 -212056.3393 17800.7428 0.0000 0.0000 34484.6006 -155348.7750 298.5358 -189833.3756 -155251.8689 300.0020 -90.7653 -57.6758 561688.0175 0.6419 0.6679 LDB: ============= START OF LOAD BALANCING ============== 9408.63 LDB: ============== END OF LOAD BALANCING =============== 9408.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9408.63 LDB: ============= START OF LOAD BALANCING ============== 9408.89 LDB: Largest compute 5797 load 0.024872 is 20.8% of average load 0.119418 LDB: Average compute 0.001360 is 1.1% of average load 0.119418 LDB: TIME 9408.89 LOAD: AVG 0.119418 MAX 0.159075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.586 MB LDB: TIME 9408.89 LOAD: AVG 0.119418 MAX 0.159075 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.66 MB LDB: TIME 9408.89 LOAD: AVG 0.119418 MAX 0.159075 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.66 MB LDB: ============== END OF LOAD BALANCING =============== 9408.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9408.9 PRESSURE: 3597000 -124.274 -104.755 -20.2473 -104.755 -15.1004 -9.16947 -20.2472 -9.17012 -203.165 GPRESSURE: 3597000 -94.1484 14.87 38.7486 -42.518 -7.76521 58.2835 -0.710632 32.1634 -145.16 PRESSAVG: 3597000 -5.37212 -1.05248 31.8322 -1.0525 14.1048 -1.12721 31.8322 -1.12725 -5.73269 GPRESSAVG: 3597000 -5.60214 -0.99772 31.8181 -1.17694 13.985 -1.59371 31.677 -0.772081 -5.53542 TIMING: 3597000 CPU: 9407.18, 0.00257234/step Wall: 9407.18, 0.00257234/step, 4.57519 hours remaining, 205.156250 MB of memory in use. ENERGY: 3597000 671.4513 1874.4226 1819.9112 100.4920 -212773.8507 18198.0198 0.0000 0.0000 34464.9281 -155644.6257 298.3655 -190109.5538 -155551.2439 299.3133 -114.1800 -82.3579 563903.3153 1.0000 0.9491 PRESSURE: 3598000 -122.432 144.341 -1.9103 144.34 49.6217 70.8587 -1.91054 70.8599 -154.101 GPRESSURE: 3598000 -156.693 116.31 -23.4983 139.342 88.5916 78.211 42.6028 7.70423 -65.1747 PRESSAVG: 3598000 -1.52518 -36.6203 28.1155 -36.6203 -24.6627 34.2099 28.1155 34.2099 14.6218 GPRESSAVG: 3598000 -1.22171 -36.7607 28.1115 -36.9389 -24.7703 34.2566 28.3468 34.0427 14.3872 TIMING: 3598000 CPU: 9409.75, 0.00256166/step Wall: 9409.75, 0.00256166/step, 4.55549 hours remaining, 205.156250 MB of memory in use. ENERGY: 3598000 653.3286 1864.6963 1811.8591 106.6263 -212805.0078 18042.9127 0.0000 0.0000 34593.5094 -155732.0754 299.4787 -190325.5848 -155632.7327 299.3776 -75.6370 -44.4255 563515.7407 -3.8554 -3.8682 PRESSURE: 3599000 -61.8013 84.6765 -2.1915 84.6767 -99.2267 -129.277 -2.19235 -129.277 -204.936 GPRESSURE: 3599000 -43.7745 91.302 -5.40325 32.6665 -96.6648 -83.4381 -59.8184 -218.492 -129.298 PRESSAVG: 3599000 31.7437 3.11669 36.5919 3.11669 2.49143 -1.48528 36.5918 -1.48536 -30.5289 GPRESSAVG: 3599000 31.7144 3.1151 36.8224 3.27458 2.54135 -1.4534 36.4627 -1.64573 -30.3397 TIMING: 3599000 CPU: 9412.31, 0.00256224/step Wall: 9412.31, 0.00256224/step, 4.5558 hours remaining, 205.226562 MB of memory in use. ENERGY: 3599000 634.5866 1891.7390 1831.6456 101.2164 -212694.2683 17827.1602 0.0000 0.0000 34344.3799 -156063.5407 297.3219 -190407.9205 -155967.2168 298.8231 -121.9880 -89.9124 561877.3590 1.2354 1.3053 PRESSURE: 3600000 16.5417 -76.615 130.133 -76.6144 -51.5123 106.65 130.133 106.649 -277.217 GPRESSURE: 3600000 4.02431 -10.0923 56.639 -130.229 -9.00102 82.2933 173.772 110.661 -205.232 PRESSAVG: 3600000 -30.2336 -11.201 5.39696 -11.201 19.1973 -19.8628 5.39697 -19.8628 -2.64327 GPRESSAVG: 3600000 -30.3629 -11.3763 5.49288 -11.1003 19.3741 -19.6331 5.29464 -19.54 -2.99955 TIMING: 3600000 CPU: 9414.87, 0.00256352/step Wall: 9414.87, 0.00256352/step, 4.55737 hours remaining, 205.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600000 647.3504 1909.4971 1854.2063 101.6316 -213450.8873 18063.2993 0.0000 0.0000 34659.5641 -156215.3386 300.0505 -190874.9026 -156114.9068 297.8229 -104.0626 -70.0694 561735.3691 -4.5598 -4.6628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3600000 WRITING COORDINATES TO RESTART FILE AT STEP 3600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9423.74 LDB: ============== END OF LOAD BALANCING =============== 9423.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9423.74 LDB: ============= START OF LOAD BALANCING ============== 9424 LDB: Largest compute 5797 load 0.024748 is 20.7% of average load 0.119522 LDB: Average compute 0.001369 is 1.1% of average load 0.119522 LDB: TIME 9424 LOAD: AVG 0.119522 MAX 0.160045 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.727 MB LDB: TIME 9424 LOAD: AVG 0.119522 MAX 0.160045 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: TIME 9424 LOAD: AVG 0.119522 MAX 0.160045 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9424 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9424.01 PRESSURE: 3601000 80.0467 -175.36 -101.298 -175.36 -35.5254 -6.66142 -101.298 -6.66095 69.5464 GPRESSURE: 3601000 82.832 -213.12 -164.391 -145.638 -6.11318 -34.9412 -65.4313 -83.6995 137.979 PRESSAVG: 3601000 43.0947 15.8167 12.0196 15.8167 -44.7893 -12.7037 12.0196 -12.7037 -4.9917 GPRESSAVG: 3601000 43.3302 15.7539 11.3055 15.7292 -45.1698 -12.5369 12.4794 -13.0102 -4.7261 TIMING: 3601000 CPU: 9422.29, 0.00741913/step Wall: 9422.29, 0.00741913/step, 13.1875 hours remaining, 204.687500 MB of memory in use. ENERGY: 3601000 612.9505 1866.5070 1801.5351 113.0367 -213430.5782 18279.9782 0.0000 0.0000 34494.5512 -156262.0195 298.6220 -190756.5707 -156165.6501 298.5247 38.0226 71.5660 562668.4702 -2.2288 -2.1886 PRESSURE: 3602000 48.4794 -70.82 167.85 -70.8204 -105.916 65.6636 167.849 65.6646 71.1728 GPRESSURE: 3602000 138.821 -0.388464 166.19 -118.55 -105.85 71.7072 158.029 -17.7844 80.871 PRESSAVG: 3602000 2.93939 -6.92659 1.31861 -6.92657 -22.6369 21.3968 1.31863 21.3968 19.6743 GPRESSAVG: 3602000 2.80255 -6.54918 1.93754 -6.91965 -22.3717 21.0255 0.728958 21.563 19.7526 TIMING: 3602000 CPU: 9424.85, 0.00255854/step Wall: 9424.85, 0.00255854/step, 4.5471 hours remaining, 205.132812 MB of memory in use. ENERGY: 3602000 638.9123 1908.1504 1827.7341 102.8892 -213209.8808 18258.6254 0.0000 0.0000 34499.7920 -155973.7773 298.6674 -190473.5693 -155878.6596 297.9568 4.5789 37.9475 561291.4058 -0.0078 0.0612 PRESSURE: 3603000 62.1592 -86.503 184.841 -86.504 4.67513 88.7225 184.841 88.7223 -159.789 GPRESSURE: 3603000 84.9146 -167.016 220.118 -73.6548 12.6861 93.8949 120.007 217.71 -85.8276 PRESSAVG: 3603000 8.43315 -32.752 7.47738 -32.752 11.7039 5.55852 7.47739 5.55853 -25.2614 GPRESSAVG: 3603000 8.27025 -33.2205 7.39008 -32.2813 11.9502 5.5132 7.48332 5.58073 -25.215 TIMING: 3603000 CPU: 9427.41, 0.00255656/step Wall: 9427.41, 0.00255656/step, 4.54286 hours remaining, 205.132812 MB of memory in use. ENERGY: 3603000 649.4263 1927.9186 1814.9376 106.0722 -213109.4679 18239.0502 0.0000 0.0000 34631.4754 -155740.5876 299.8073 -190372.0630 -155650.5605 298.5953 -30.9849 3.9244 562645.7299 -1.7081 -1.6648 PRESSURE: 3604000 -64.0584 24.2365 126.374 24.2358 -14.3625 -4.76152 126.374 -4.76138 -88.6024 GPRESSURE: 3604000 -91.9903 18.8435 90.3224 -24.0411 62.1101 47.1313 166.267 -6.78253 -56.9264 PRESSAVG: 3604000 -17.8024 -26.8941 2.64209 -26.8941 -18.6645 -19.9563 2.64206 -19.9563 39.0841 GPRESSAVG: 3604000 -17.6178 -26.8425 2.54432 -27.486 -18.4693 -19.3693 2.85322 -20.1119 38.8067 TIMING: 3604000 CPU: 9429.97, 0.0025666/step Wall: 9429.97, 0.0025666/step, 4.55999 hours remaining, 205.132812 MB of memory in use. ENERGY: 3604000 674.0478 1902.2836 1823.0904 111.5746 -212561.1021 17887.1371 0.0000 0.0000 34580.2001 -155582.7685 299.3634 -190162.9686 -155494.9717 299.1610 -55.6744 -28.9355 561920.5643 0.8724 0.9065 LDB: ============= START OF LOAD BALANCING ============== 9433.99 LDB: ============== END OF LOAD BALANCING =============== 9433.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9433.99 LDB: ============= START OF LOAD BALANCING ============== 9434.25 LDB: Largest compute 5797 load 0.025128 is 21.0% of average load 0.119601 LDB: Average compute 0.001361 is 1.1% of average load 0.119601 LDB: TIME 9434.25 LOAD: AVG 0.119601 MAX 0.16243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.27 MB LDB: TIME 9434.25 LOAD: AVG 0.119601 MAX 0.16243 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.289 MB LDB: TIME 9434.25 LOAD: AVG 0.119601 MAX 0.16243 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.289 MB LDB: ============== END OF LOAD BALANCING =============== 9434.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9434.26 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3605000 WRITING COORDINATES TO RESTART FILE AT STEP 3605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3605000 -107.667 -11.2101 79.6215 -11.2107 -113.178 -95.8526 79.6226 -95.8514 -109.155 GPRESSURE: 3605000 -90.7691 -119.425 91.2137 46.7869 -33.2481 -149.112 77.2615 -60.0685 -102.427 PRESSAVG: 3605000 -3.82317 -43.7341 -16.2649 -43.734 -8.65914 8.59533 -16.2649 8.59536 10.5578 GPRESSAVG: 3605000 -4.06713 -43.8294 -16.149 -43.8139 -8.59603 7.97717 -16.2014 8.99496 10.6112 TIMING: 3605000 CPU: 9432.64, 0.00266526/step Wall: 9432.64, 0.00266526/step, 4.73453 hours remaining, 204.929688 MB of memory in use. ENERGY: 3605000 619.8303 1916.0472 1808.1882 102.5332 -213200.9937 18263.2487 0.0000 0.0000 34654.2158 -155836.9303 300.0042 -190491.1461 -155740.3771 299.7900 -110.0001 -75.4812 563723.2017 -0.6415 -0.6840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3605000 PRESSURE: 3606000 274.838 -237.611 -104.464 -237.612 -143.16 -31.364 -104.465 -31.3629 146.222 GPRESSURE: 3606000 295.949 -247.631 -88.4426 -125.565 -121.307 -82.864 -190.264 -71.4769 198.351 PRESSAVG: 3606000 42.0731 13.6147 23.4597 13.6147 -30.1918 15.0096 23.4597 15.0096 -3.9486 GPRESSAVG: 3606000 42.3151 14.0898 23.7027 13.599 -30.5042 15.0303 23.3909 14.889 -3.76772 TIMING: 3606000 CPU: 9435.2, 0.00255862/step Wall: 9435.2, 0.00255862/step, 4.54439 hours remaining, 204.929688 MB of memory in use. ENERGY: 3606000 635.0392 1935.2479 1809.9552 96.3245 -212776.6034 18247.9675 0.0000 0.0000 34559.6381 -155492.4311 299.1854 -190052.0692 -155400.4078 299.2467 92.6335 124.3308 561941.5959 2.6442 2.6811 PRESSURE: 3607000 -68.529 -169.059 -93.1958 -169.059 -218.985 106.135 -93.1957 106.136 -201.126 GPRESSURE: 3607000 -120.811 -156.33 -74.7928 -175.845 -138.716 122.403 -108.026 63.7212 -136.524 PRESSAVG: 3607000 -2.63833 17.8515 4.09216 17.8515 -8.9962 -2.66109 4.09211 -2.66113 22.8931 GPRESSAVG: 3607000 -3.04713 17.5002 4.05537 17.6522 -9.0118 -2.92928 3.83436 -2.60062 22.9838 TIMING: 3607000 CPU: 9437.76, 0.00256078/step Wall: 9437.76, 0.00256078/step, 4.54752 hours remaining, 205.132812 MB of memory in use. ENERGY: 3607000 649.8533 1896.0153 1820.1328 108.3543 -213056.7778 18106.2695 0.0000 0.0000 34600.7427 -155875.4098 299.5413 -190476.1525 -155775.6976 300.0489 -162.8798 -132.0167 564088.9365 3.7529 3.6416 PRESSURE: 3608000 145.223 -96.4072 6.98133 -96.4068 -33.4789 55.3095 6.98152 55.3094 -28.6984 GPRESSURE: 3608000 152.347 -31.5385 -24.3451 -44.886 66.8809 95.5446 85.3322 21.7791 -41.3224 PRESSAVG: 3608000 -5.29574 0.173587 -4.35265 0.173617 -4.27401 4.0685 -4.3527 4.06847 0.395278 GPRESSAVG: 3608000 -5.28935 0.228831 -4.19553 0.462246 -4.19773 4.66345 -4.02855 3.80691 0.207991 TIMING: 3608000 CPU: 9440.31, 0.00255426/step Wall: 9440.31, 0.00255426/step, 4.53523 hours remaining, 205.132812 MB of memory in use. ENERGY: 3608000 667.5436 1888.3749 1820.0671 112.4384 -213167.4724 18229.2750 0.0000 0.0000 34246.6225 -156203.1511 296.4756 -190449.7736 -156123.2172 298.6553 27.6819 59.3018 560994.4148 -3.0582 -3.0930 LDB: ============= START OF LOAD BALANCING ============== 9444.33 LDB: ============== END OF LOAD BALANCING =============== 9444.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9444.33 LDB: ============= START OF LOAD BALANCING ============== 9444.59 LDB: Largest compute 5797 load 0.025589 is 21.4% of average load 0.119589 LDB: Average compute 0.001356 is 1.1% of average load 0.119589 LDB: TIME 9444.59 LOAD: AVG 0.119589 MAX 0.166064 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 9444.59 LOAD: AVG 0.119589 MAX 0.166064 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: TIME 9444.59 LOAD: AVG 0.119589 MAX 0.166064 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9444.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9444.6 PRESSURE: 3609000 375.481 38.9159 49.9738 38.9147 -75.2364 48.7757 49.9741 48.7741 106.131 GPRESSURE: 3609000 424.617 37.5847 128.043 -8.3187 -13.7302 129.939 37.3213 -2.31603 101.348 PRESSAVG: 3609000 -40.8241 9.50208 -5.2952 9.50207 19.0801 23.5161 -5.29519 23.516 26.5545 GPRESSAVG: 3609000 -41.1758 9.72496 -5.94256 9.32956 19.3599 23.3795 -5.42166 23.644 26.718 TIMING: 3609000 CPU: 9442.88, 0.00257006/step Wall: 9442.88, 0.00257006/step, 4.56258 hours remaining, 206.457031 MB of memory in use. ENERGY: 3609000 607.1407 1909.6212 1837.7822 106.3597 -213049.0355 18401.7721 0.0000 0.0000 34362.6447 -155823.7149 297.4801 -190186.3596 -155729.9295 298.9574 135.4585 170.7448 560432.1730 1.6035 1.6341 PRESSURE: 3610000 -85.7269 131.147 52.1886 131.148 202.776 -32.3877 52.1896 -32.3878 -328.906 GPRESSURE: 3610000 -55.8255 139.514 93.5939 198.334 238.899 -22.4748 -19.6681 -44.6618 -286.917 PRESSAVG: 3610000 20.8649 0.744064 -6.15635 0.744082 -10.1537 31.2037 -6.15634 31.2037 7.66627 GPRESSAVG: 3610000 21.2089 0.849424 -5.98887 0.591115 -10.4386 30.953 -6.14856 31.5468 7.47797 TIMING: 3610000 CPU: 9445.44, 0.00256034/step Wall: 9445.44, 0.00256034/step, 4.5446 hours remaining, 206.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610000 643.2810 1828.0780 1821.7357 109.9441 -213049.6440 18192.6794 0.0000 0.0000 34709.6203 -155744.3056 300.4838 -190453.9259 -155641.2440 298.9013 -70.6188 -34.6146 561766.4023 6.1258 6.0828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3610000 WRITING COORDINATES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3611000 252.775 27.2826 -69.5086 27.283 78.761 -51.9054 -69.5089 -51.9055 46.4209 GPRESSURE: 3611000 246.607 83.8753 -48.1287 -18.6606 156.941 -43.6956 3.88673 -57.8907 70.8615 PRESSAVG: 3611000 -28.2122 18.3246 -7.72742 18.3246 23.5356 -2.38244 -7.72739 -2.38249 10.144 GPRESSAVG: 3611000 -28.1445 18.2674 -7.53819 18.5639 23.4669 -2.53335 -7.72366 -2.46687 10.1847 TIMING: 3611000 CPU: 9448.07, 0.00262665/step Wall: 9448.07, 0.00262665/step, 4.66158 hours remaining, 206.457031 MB of memory in use. ENERGY: 3611000 638.0283 1846.1405 1820.7007 103.8167 -212990.0957 18333.1755 0.0000 0.0000 34883.3382 -155364.8959 301.9877 -190248.2340 -155268.5733 299.8916 125.9857 158.1366 561059.5747 1.8225 1.8357 PRESSURE: 3612000 98.8721 27.9858 -30.1922 27.9869 50.7012 -82.1268 -30.1932 -82.1272 -107.344 GPRESSURE: 3612000 123.569 -2.71993 -73.1004 33.9101 58.1293 -9.45689 -7.2081 -144.919 -31.5363 PRESSAVG: 3612000 8.47903 -29.0058 -27.6592 -29.0058 -1.76137 -12.9145 -27.6592 -12.9145 11.907 GPRESSAVG: 3612000 8.56445 -29.1531 -27.5982 -28.9136 -1.86813 -12.2676 -27.7346 -13.3616 11.9137 TIMING: 3612000 CPU: 9450.63, 0.00255807/step Wall: 9450.63, 0.00255807/step, 4.53916 hours remaining, 206.457031 MB of memory in use. ENERGY: 3612000 628.9341 1885.4176 1840.9846 107.6928 -212552.9464 18253.3729 0.0000 0.0000 34766.7542 -155069.7903 300.9785 -189836.5445 -154979.0185 300.8924 14.0763 50.0541 563463.4380 6.2082 6.2033 LDB: ============= START OF LOAD BALANCING ============== 9454.64 LDB: ============== END OF LOAD BALANCING =============== 9454.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9454.65 LDB: ============= START OF LOAD BALANCING ============== 9454.9 LDB: Largest compute 5797 load 0.026506 is 22.2% of average load 0.119513 LDB: Average compute 0.001357 is 1.1% of average load 0.119513 LDB: TIME 9454.91 LOAD: AVG 0.119513 MAX 0.168398 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 9454.91 LOAD: AVG 0.119513 MAX 0.168398 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: TIME 9454.91 LOAD: AVG 0.119513 MAX 0.168398 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: ============== END OF LOAD BALANCING =============== 9454.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9454.91 PRESSURE: 3613000 -52.7489 1.82525 -37.7139 1.82396 -101.99 -107.057 -37.7142 -107.059 -187.608 GPRESSURE: 3613000 0.456258 23.3551 -146.963 -3.7083 -62.3749 -47.8279 12.6836 -134.584 -178.545 PRESSAVG: 3613000 20.3173 -1.09411 -19.8949 -1.09411 17.7084 -8.81255 -19.895 -8.81253 -32.2411 GPRESSAVG: 3613000 20.3382 -1.11151 -19.8218 -1.31339 17.5596 -9.02651 -20.2417 -8.68247 -32.2097 TIMING: 3613000 CPU: 9453.2, 0.00257658/step Wall: 9453.2, 0.00257658/step, 4.57128 hours remaining, 205.101562 MB of memory in use. ENERGY: 3613000 630.9291 1879.5979 1838.3328 122.3240 -212510.4966 17999.3708 0.0000 0.0000 34583.6325 -155456.3095 299.3932 -190039.9420 -155357.0065 300.8551 -114.1157 -80.1547 563181.7695 1.9282 1.8960 PRESSURE: 3614000 156.027 -6.02014 70.1758 -6.01999 95.4912 105.38 70.1759 105.38 -178.744 GPRESSURE: 3614000 141.781 -8.81263 31.6949 -61.8252 95.6605 146.264 38.7609 76.179 -70.689 PRESSAVG: 3614000 1.74757 14.1057 -1.27545 14.1057 24.5673 3.92747 -1.27547 3.92745 -18.0234 GPRESSAVG: 3614000 1.71332 14.0467 -1.80867 14.636 24.5643 3.68694 -0.903022 4.50418 -17.9238 TIMING: 3614000 CPU: 9455.76, 0.00255823/step Wall: 9455.76, 0.00255823/step, 4.53801 hours remaining, 205.304688 MB of memory in use. ENERGY: 3614000 656.2843 1885.0474 1852.9738 100.7599 -212528.8993 17998.3249 0.0000 0.0000 34626.6246 -155408.8845 299.7653 -190035.5091 -155310.5789 300.0676 24.2579 55.5841 562333.2365 2.7638 2.7846 PRESSURE: 3615000 173.297 -59.8275 262.002 -59.8275 243.856 -133.864 262.002 -133.863 43.783 GPRESSURE: 3615000 138.597 -76.1777 238.421 -4.13952 303.938 -77.6411 316.163 -219.043 129.661 PRESSAVG: 3615000 -30.4855 23.7935 5.33681 23.7934 7.32252 9.46012 5.33684 9.46015 -2.49154 GPRESSAVG: 3615000 -30.265 23.6033 6.01049 23.8844 7.40425 9.56244 4.95755 9.3756 -2.71494 TIMING: 3615000 CPU: 9458.32, 0.00256088/step Wall: 9458.32, 0.00256088/step, 4.54201 hours remaining, 205.304688 MB of memory in use. ENERGY: 3615000 621.3162 1883.4882 1823.0144 106.6558 -212708.9421 18299.2084 0.0000 0.0000 34647.1084 -155328.1506 299.9427 -189975.2590 -155238.2998 300.1865 153.6455 190.7319 563009.7608 -8.5515 -8.5252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3615000 WRITING COORDINATES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3616000 224.81 -103.2 103.754 -103.2 -32.2375 30.7941 103.753 30.7938 33.1261 GPRESSURE: 3616000 222.024 -81.1653 105.331 -71.2386 21.8281 101.686 120.553 -60.8888 75.8885 PRESSAVG: 3616000 36.6675 -21.357 4.51668 -21.357 -11.738 -27.2378 4.51669 -27.2379 -22.2453 GPRESSAVG: 3616000 36.8014 -20.903 4.18915 -21.9964 -11.9225 -27.46 4.57877 -27.2665 -22.1705 TIMING: 3616000 CPU: 9461.63, 0.00331134/step Wall: 9461.63, 0.00331134/step, 5.87211 hours remaining, 205.304688 MB of memory in use. ENERGY: 3616000 639.9698 1875.3585 1808.0118 101.9341 -212931.2521 18287.6678 0.0000 0.0000 34669.2910 -155549.0191 300.1347 -190218.3100 -155453.9522 299.6982 75.2330 106.5803 563070.6198 0.8947 0.9028 LDB: ============= START OF LOAD BALANCING ============== 9465.65 LDB: ============== END OF LOAD BALANCING =============== 9465.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9465.66 LDB: ============= START OF LOAD BALANCING ============== 9465.91 LDB: Largest compute 5797 load 0.024673 is 20.6% of average load 0.119561 LDB: Average compute 0.001363 is 1.1% of average load 0.119561 LDB: TIME 9465.92 LOAD: AVG 0.119561 MAX 0.161848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.672 MB LDB: TIME 9465.92 LOAD: AVG 0.119561 MAX 0.161848 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: TIME 9465.92 LOAD: AVG 0.119561 MAX 0.161848 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: ============== END OF LOAD BALANCING =============== 9465.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9465.92 PRESSURE: 3617000 60.3295 8.58316 -136.332 8.58284 -181.483 11.1971 -136.332 11.1963 147.668 GPRESSURE: 3617000 97.179 15.2525 -91.3106 24.7094 -137.073 68.6752 -141.596 68.3711 174.654 PRESSAVG: 3617000 0.388129 11.6464 -15.646 11.6464 1.2996 7.70564 -15.646 7.70563 11.8276 GPRESSAVG: 3617000 0.572807 11.5383 -15.7541 12.2344 1.26299 7.77221 -15.468 7.36815 11.7622 TIMING: 3617000 CPU: 9464.21, 0.00257897/step Wall: 9464.21, 0.00257897/step, 4.57266 hours remaining, 206.703125 MB of memory in use. ENERGY: 3617000 669.9954 1869.5916 1848.0710 113.2009 -212672.3571 18227.5943 0.0000 0.0000 34397.4709 -155546.4330 297.7815 -189943.9039 -155449.5522 299.1801 8.8383 44.9199 565020.1477 4.5051 4.5327 PRESSURE: 3618000 65.1225 30.6264 19.5281 30.6259 -88.2005 -16.8641 19.5284 -16.8644 -53.4646 GPRESSURE: 3618000 59.5679 22.6554 74.1894 55.5522 -28.002 -13.6307 -39.7914 -12.7692 -24.5922 PRESSAVG: 3618000 -12.0579 17.2505 12.5807 17.2505 36.3564 -5.74158 12.5808 -5.7416 -28.7375 GPRESSAVG: 3618000 -12.1058 17.352 12.3122 17.2635 36.5531 -5.80805 12.6737 -5.75492 -28.611 TIMING: 3618000 CPU: 9466.77, 0.00255662/step Wall: 9466.77, 0.00255662/step, 4.53232 hours remaining, 206.847656 MB of memory in use. ENERGY: 3618000 643.7294 1909.2629 1866.2084 108.7178 -212461.7808 18138.6280 0.0000 0.0000 34806.1596 -154989.0747 301.3196 -189795.2343 -154897.5364 300.3438 -25.5142 2.3245 564522.1219 -1.4797 -1.3879 PRESSURE: 3619000 -267.671 70.9241 167.394 70.9248 -220.448 -51.529 167.394 -51.5304 49.3933 GPRESSURE: 3619000 -213.58 -4.30706 155.616 83.4641 -207.846 -74.9979 99.5555 -40.9198 60.7574 PRESSAVG: 3619000 39.9312 6.66383 4.63704 6.66379 -47.9694 3.94576 4.63698 3.94577 -3.48854 GPRESSAVG: 3619000 39.9909 6.52082 4.64746 6.02485 -47.7207 3.80398 4.39961 4.22699 -3.30856 TIMING: 3619000 CPU: 9469.32, 0.0025539/step Wall: 9469.32, 0.0025539/step, 4.52679 hours remaining, 206.847656 MB of memory in use. ENERGY: 3619000 646.6422 1946.7465 1844.8887 101.8628 -212629.9148 18087.5600 0.0000 0.0000 34934.5892 -155067.6254 302.4314 -190002.2146 -154976.3109 301.5997 -146.2417 -120.2230 563488.9943 -3.8422 -3.6795 PRESSURE: 3620000 38.0458 -41.5194 42.0801 -41.5197 40.6934 52.0417 42.0809 52.0424 -69.7012 GPRESSURE: 3620000 99.3374 -88.0552 31.2584 -1.77228 46.1679 28.0906 -4.90573 -3.64743 -31.0341 PRESSAVG: 3620000 -7.69686 -69.141 -4.10455 -69.141 8.90782 26.2198 -4.10455 26.2198 7.72751 GPRESSAVG: 3620000 -7.62511 -68.9024 -3.7723 -68.9512 8.79854 26.1933 -4.06845 26.2388 7.7188 TIMING: 3620000 CPU: 9471.88, 0.00256205/step Wall: 9471.88, 0.00256205/step, 4.54052 hours remaining, 206.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620000 615.0459 1851.7842 1828.5193 114.0206 -212401.3328 18073.9718 0.0000 0.0000 34580.5058 -155337.4851 299.3661 -189917.9910 -155241.8840 300.8029 3.0127 38.1571 562952.2662 2.9795 2.9641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3620000 WRITING COORDINATES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9476.07 LDB: ============== END OF LOAD BALANCING =============== 9476.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9476.07 LDB: ============= START OF LOAD BALANCING ============== 9476.33 LDB: Largest compute 5797 load 0.025416 is 21.3% of average load 0.119571 LDB: Average compute 0.001356 is 1.1% of average load 0.119571 LDB: TIME 9476.33 LOAD: AVG 0.119571 MAX 0.166008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.895 MB LDB: TIME 9476.33 LOAD: AVG 0.119571 MAX 0.166008 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.895 MB LDB: TIME 9476.33 LOAD: AVG 0.119571 MAX 0.166008 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.895 MB LDB: ============== END OF LOAD BALANCING =============== 9476.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9476.34 PRESSURE: 3621000 -5.53922 -57.9645 -31.5738 -57.9651 -59.1841 -22.4015 -31.5728 -22.4023 57.9931 GPRESSURE: 3621000 32.1853 -23.1924 -19.2915 -63.0388 -57.7727 -3.34016 16.8862 -14.6551 130.407 PRESSAVG: 3621000 -1.03075 18.1056 12.6772 18.1057 -10.6551 21.9782 12.6772 21.9782 7.49536 GPRESSAVG: 3621000 -0.842192 18.0261 12.2485 18.114 -10.4327 22.0417 12.8661 21.3246 7.52129 TIMING: 3621000 CPU: 9474.62, 0.00273589/step Wall: 9474.62, 0.00273589/step, 4.84785 hours remaining, 205.871094 MB of memory in use. ENERGY: 3621000 646.9298 1917.1234 1816.3943 119.2859 -212512.1907 18093.5226 0.0000 0.0000 34598.8121 -155320.1225 299.5246 -189918.9346 -155225.3564 300.2438 -2.2434 34.9399 562885.5037 -1.3968 -1.2512 PRESSURE: 3622000 -175.915 -3.50454 -151.424 -3.50365 -88.5266 -101.534 -151.424 -101.534 318.456 GPRESSURE: 3622000 -91.5935 -53.3884 -171.012 36.896 -105.831 -69.7133 -187.967 -131.289 354.782 PRESSAVG: 3622000 -26.0196 20.3259 19.1607 20.3259 1.12867 -5.84086 19.1607 -5.84084 19.3511 GPRESSAVG: 3622000 -26.0153 20.8657 18.6729 20.1619 1.02271 -5.64539 18.9967 -5.47086 19.3751 TIMING: 3622000 CPU: 9477.18, 0.0025601/step Wall: 9477.18, 0.0025601/step, 4.53565 hours remaining, 205.871094 MB of memory in use. ENERGY: 3622000 635.8645 1850.5531 1853.6234 113.2376 -212723.2054 18115.6684 0.0000 0.0000 34575.1932 -155579.0653 299.3201 -190154.2585 -155479.3115 299.7108 18.0048 52.4528 563672.8776 -1.8466 -1.8725 PRESSURE: 3623000 -92.123 -75.8163 64.5497 -75.8161 -58.4566 -119.395 64.5498 -119.395 25.1296 GPRESSURE: 3623000 -46.7173 -98.8433 77.7332 -109.593 -31.2971 -117.476 47.9457 -167.641 48.5416 PRESSAVG: 3623000 19.5019 22.5839 3.82326 22.5839 -4.53993 -15.5285 3.82325 -15.5284 3.11172 GPRESSAVG: 3623000 19.1892 22.386 4.39226 22.6264 -4.36357 -15.8152 3.60811 -15.5399 3.09181 TIMING: 3623000 CPU: 9479.74, 0.00256123/step Wall: 9479.74, 0.00256123/step, 4.53694 hours remaining, 205.941406 MB of memory in use. ENERGY: 3623000 665.9910 1853.5749 1854.7196 109.2094 -212641.5249 18052.5071 0.0000 0.0000 34576.9125 -155528.6104 299.3350 -190105.5229 -155432.2658 299.8271 -41.8166 -9.8243 561040.6406 6.0246 5.9725 PRESSURE: 3624000 -50.6794 20.3752 -17.9065 20.3753 74.8872 -42.1271 -17.9077 -42.1274 -174.41 GPRESSURE: 3624000 -78.7691 111.856 95.5481 -60.9671 106.765 -88.8611 -97.7294 -71.35 -80.6455 PRESSAVG: 3624000 10.898 9.58785 8.45583 9.58789 15.3938 7.86442 8.45585 7.86439 -17.6274 GPRESSAVG: 3624000 10.9319 9.73109 8.31656 9.56032 15.3405 8.18664 8.8901 7.61415 -17.6815 TIMING: 3624000 CPU: 9482.3, 0.00256065/step Wall: 9482.3, 0.00256065/step, 4.5352 hours remaining, 205.941406 MB of memory in use. ENERGY: 3624000 650.5012 1835.1020 1867.4595 110.9184 -212166.6359 17922.3166 0.0000 0.0000 34415.4378 -155364.9004 297.9371 -189780.3382 -155273.6038 300.1415 -50.0675 -17.5498 562614.8053 2.8882 2.8636 LDB: ============= START OF LOAD BALANCING ============== 9486.32 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9486.32 LDB: =============== DONE WITH MIGRATION ================ 9486.32 LDB: ============= START OF LOAD BALANCING ============== 9486.58 LDB: Largest compute 5797 load 0.025470 is 21.3% of average load 0.119600 LDB: Average compute 0.001354 is 1.1% of average load 0.119600 LDB: TIME 9486.58 LOAD: AVG 0.1196 MAX 0.167406 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.875 MB LDB: TIME 9486.58 LOAD: AVG 0.1196 MAX 0.167406 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.988 MB LDB: TIME 9486.58 LOAD: AVG 0.1196 MAX 0.167406 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.988 MB LDB: ============== END OF LOAD BALANCING =============== 9486.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9486.59 PRESSURE: 3625000 167.819 -68.9799 -15.1277 -68.9795 -242.352 213.147 -15.1276 213.146 88.2592 GPRESSURE: 3625000 205.794 -148.316 -141.123 -35.0185 -169.929 184.026 25.6223 220.757 57.3332 PRESSAVG: 3625000 2.78041 28.6591 -5.10573 28.6591 -33.5023 -7.49487 -5.10573 -7.49486 27.7173 GPRESSAVG: 3625000 2.84583 28.4489 -5.14001 29.148 -33.3784 -7.78574 -5.06514 -7.357 27.589 TIMING: 3625000 CPU: 9484.88, 0.00257346/step Wall: 9484.88, 0.00257346/step, 4.55717 hours remaining, 205.101562 MB of memory in use. ENERGY: 3625000 639.2678 1911.3256 1841.8227 99.9800 -212811.2876 18203.2063 0.0000 0.0000 34704.6004 -155411.0849 300.4404 -190115.6853 -155318.2630 299.6534 4.5753 31.0662 561704.8323 -1.0015 -0.9812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3625000 WRITING COORDINATES TO RESTART FILE AT STEP 3625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3626000 109.121 93.4038 195.625 93.4033 -21.0257 -36.0957 195.626 -36.0964 -133.428 GPRESSURE: 3626000 192.207 85.8578 160.868 147.795 -25.6432 -18.7282 327.023 -12.0356 -111.858 PRESSAVG: 3626000 -10.1822 3.58602 1.72968 3.58604 -1.20948 29.2085 1.72971 29.2085 5.8531 GPRESSAVG: 3626000 -10.0679 3.41057 1.49035 3.41002 -1.39754 29.4955 1.83827 29.2464 5.8263 TIMING: 3626000 CPU: 9487.52, 0.00264801/step Wall: 9487.52, 0.00264801/step, 4.68845 hours remaining, 205.101562 MB of memory in use. ENERGY: 3626000 622.0905 1901.4730 1817.4790 105.3218 -212944.7282 18163.3109 0.0000 0.0000 34585.8701 -155749.1828 299.4125 -190335.0530 -155653.0894 299.4955 -15.1110 18.2351 563058.0523 -1.8462 -1.8797 PRESSURE: 3627000 99.5578 87.1754 128.095 87.176 -104.426 -52.1937 128.095 -52.1943 135.155 GPRESSURE: 3627000 123.938 -29.8437 136.147 144.582 -47.3204 26.1732 125.866 -83.5282 146.148 PRESSAVG: 3627000 -1.28318 -0.849745 -13.5803 -0.849705 8.44103 3.47174 -13.5803 3.47173 -10.9032 GPRESSAVG: 3627000 -1.47609 -0.49178 -13.1627 -1.66155 8.40533 3.10606 -13.916 3.64123 -10.9434 TIMING: 3627000 CPU: 9490.09, 0.00256308/step Wall: 9490.09, 0.00256308/step, 4.53736 hours remaining, 205.101562 MB of memory in use. ENERGY: 3627000 628.3141 1886.5266 1828.4674 113.1168 -213320.7004 18273.6438 0.0000 0.0000 34495.9944 -156094.6374 298.6345 -190590.6318 -156000.6096 298.7027 43.4289 74.2552 562177.9298 -1.2484 -1.3380 PRESSURE: 3628000 149.841 93.16 83.7688 93.1602 -72.1323 15.6275 83.7684 15.6269 -70.9216 GPRESSURE: 3628000 212.263 82.8182 81.3775 153.018 -32.873 153.101 79.9577 15.2556 -79.2158 PRESSAVG: 3628000 -6.76898 -6.12872 11.9298 -6.12873 -38.3993 -8.4909 11.9298 -8.49087 52.5476 GPRESSAVG: 3628000 -6.52764 -6.67863 11.9951 -5.75754 -38.4955 -8.36327 11.7404 -8.59261 52.3594 TIMING: 3628000 CPU: 9492.65, 0.00255884/step Wall: 9492.65, 0.00255884/step, 4.52915 hours remaining, 205.101562 MB of memory in use. ENERGY: 3628000 632.9341 1895.1129 1836.7792 97.0236 -213367.4114 18413.0610 0.0000 0.0000 34705.7146 -155786.7859 300.4500 -190492.5005 -155697.8966 299.0226 2.2624 33.3914 562508.2612 2.4598 2.4454 LDB: ============= START OF LOAD BALANCING ============== 9496.66 LDB: ============== END OF LOAD BALANCING =============== 9496.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9496.66 LDB: ============= START OF LOAD BALANCING ============== 9496.92 LDB: Largest compute 5797 load 0.024733 is 20.7% of average load 0.119573 LDB: Average compute 0.001358 is 1.1% of average load 0.119573 LDB: TIME 9496.93 LOAD: AVG 0.119573 MAX 0.166188 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.641 MB LDB: TIME 9496.93 LOAD: AVG 0.119573 MAX 0.166188 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: TIME 9496.93 LOAD: AVG 0.119573 MAX 0.166188 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: ============== END OF LOAD BALANCING =============== 9496.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9496.93 PRESSURE: 3629000 49.3313 -46.6707 150.405 -46.6704 -28.7355 -89.2362 150.405 -89.236 -17.3706 GPRESSURE: 3629000 102.578 -114.162 140.006 -15.1132 -49.4797 -67.0939 117.85 -43.4747 44.5182 PRESSAVG: 3629000 15.3562 10.0412 18.3253 10.0412 -18.1977 33.817 18.3253 33.817 -7.46786 GPRESSAVG: 3629000 15.1331 10.2423 18.332 10.237 -18.2931 34.1171 18.3928 33.8246 -7.57769 TIMING: 3629000 CPU: 9495.22, 0.00257091/step Wall: 9495.22, 0.00257091/step, 4.5498 hours remaining, 208.226562 MB of memory in use. ENERGY: 3629000 640.5578 1915.7349 1854.1449 108.3507 -213034.6643 18210.9544 0.0000 0.0000 34518.3432 -155786.5783 298.8279 -190304.9215 -155696.9114 299.3385 1.0751 32.5388 563631.8654 -3.4365 -3.5792 PRESSURE: 3630000 -338.885 -135.54 -72.2368 -135.54 -38.6593 -80.6853 -72.2366 -80.6857 -47.3367 GPRESSURE: 3630000 -297.245 -179.676 -38.5122 -177.499 -18.9302 -86.2869 -159 -115.272 -12.1143 PRESSAVG: 3630000 -23.5738 29.629 10.9181 29.629 -18.0005 0.685579 10.9181 0.68562 44.5778 GPRESSAVG: 3630000 -23.2436 29.1926 10.1369 29.4082 -18.2676 0.539281 10.703 0.780927 44.683 TIMING: 3630000 CPU: 9497.78, 0.00256273/step Wall: 9497.78, 0.00256273/step, 4.5346 hours remaining, 208.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630000 655.0473 1913.6308 1855.4508 111.6573 -212508.0365 17825.8248 0.0000 0.0000 34658.4771 -155487.9484 300.0411 -190146.4255 -155393.3030 299.3059 -141.6269 -109.4298 562750.6415 1.0012 1.0573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3630000 WRITING COORDINATES TO RESTART FILE AT STEP 3630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3631000 -163.726 22.6355 42.1075 22.6359 28.2403 -66.2939 42.1066 -66.2944 73.0215 GPRESSURE: 3631000 -126.241 110.073 0.22833 35.8776 82.9644 -63.425 35.2026 -62.967 80.1721 PRESSAVG: 3631000 -19.1655 -13.3666 -21.9249 -13.3666 22.9286 -10.952 -21.9249 -10.9521 -6.04617 GPRESSAVG: 3631000 -19.2803 -13.0902 -21.7362 -13.3858 22.8453 -11.0215 -21.7282 -11.089 -5.83777 TIMING: 3631000 CPU: 9500.35, 0.00257174/step Wall: 9500.35, 0.00257174/step, 4.54984 hours remaining, 208.335938 MB of memory in use. ENERGY: 3631000 634.1273 1859.5358 1838.0290 118.4604 -213001.0214 18023.7836 0.0000 0.0000 34631.6348 -155895.4505 299.8087 -190527.0853 -155796.9744 299.3772 -20.8212 12.2987 560336.6111 -0.7610 -0.7576 PRESSURE: 3632000 -89.5512 93.7711 -100.77 93.7724 -119.905 10.2434 -100.771 10.2436 145.731 GPRESSURE: 3632000 -22.7277 81.0711 -58.4932 61.5919 -72.5073 86.1791 -183.024 -14.9659 128.211 PRESSAVG: 3632000 -18.2403 -4.95975 23.1805 -4.95975 -23.1611 20.9577 23.1805 20.9577 18.3136 GPRESSAVG: 3632000 -18.0088 -5.35305 23.3309 -4.72946 -23.3737 20.2769 23.0066 21.5267 18.1669 TIMING: 3632000 CPU: 9502.91, 0.00255485/step Wall: 9502.91, 0.00255485/step, 4.51925 hours remaining, 208.441406 MB of memory in use. ENERGY: 3632000 632.0640 1881.8457 1837.1070 105.0937 -212729.5351 18255.8831 0.0000 0.0000 34328.2463 -155689.2952 297.1823 -190017.5415 -155590.3005 298.8673 -21.2417 10.9921 563381.7952 -7.6959 -7.7385 LDB: ============= START OF LOAD BALANCING ============== 9506.93 LDB: ============== END OF LOAD BALANCING =============== 9506.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9506.93 LDB: ============= START OF LOAD BALANCING ============== 9507.19 LDB: Largest compute 5797 load 0.024100 is 20.1% of average load 0.119628 LDB: Average compute 0.001364 is 1.1% of average load 0.119628 LDB: TIME 9507.19 LOAD: AVG 0.119628 MAX 0.167819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 9507.19 LOAD: AVG 0.119628 MAX 0.167819 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.797 MB LDB: TIME 9507.19 LOAD: AVG 0.119628 MAX 0.167819 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.797 MB LDB: ============== END OF LOAD BALANCING =============== 9507.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9507.2 PRESSURE: 3633000 164.729 -110.026 101.491 -110.025 7.28508 90.7638 101.492 90.7632 -28.3246 GPRESSURE: 3633000 230.924 -183.414 71.5462 -60.5444 52.7236 24.1653 84.4339 134.691 -45.1027 PRESSAVG: 3633000 -27.5891 -15.9648 29.4661 -15.9649 -19.8976 13.4988 29.4661 13.4988 52.4384 GPRESSAVG: 3633000 -27.5588 -15.3744 29.7843 -16.2065 -19.9499 13.9027 29.2265 12.9031 52.4968 TIMING: 3633000 CPU: 9505.49, 0.00258131/step Wall: 9505.49, 0.00258131/step, 4.56533 hours remaining, 205.871094 MB of memory in use. ENERGY: 3633000 626.3416 1889.8825 1814.4292 99.1694 -212945.9732 18134.9610 0.0000 0.0000 34618.9911 -155762.1983 299.6993 -190381.1894 -155665.0895 298.7538 47.8965 79.5151 561375.2919 1.6506 1.6627 PRESSURE: 3634000 162.297 -129.105 -55.4727 -129.106 447.292 -60.6018 -55.4728 -60.6005 70.7576 GPRESSURE: 3634000 173.698 -189.387 63.4637 -67.9775 476.279 -40.2798 -94.0858 -94.7031 134.785 PRESSAVG: 3634000 -8.52473 -8.84559 16.7578 -8.84559 -7.70858 38.6271 16.7578 38.627 23.195 GPRESSAVG: 3634000 -8.35952 -9.35527 16.7765 -8.56403 -7.63826 38.8742 17.0296 38.5445 23.1427 TIMING: 3634000 CPU: 9508.05, 0.00255939/step Wall: 9508.05, 0.00255939/step, 4.52585 hours remaining, 205.925781 MB of memory in use. ENERGY: 3634000 624.0965 1900.6435 1825.0259 93.6140 -213381.1093 18603.5925 0.0000 0.0000 34735.6477 -155598.4891 300.7092 -190334.1369 -155499.5364 299.0656 226.7822 261.5870 562488.8805 2.3206 2.3816 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3635000 WRITING COORDINATES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3635000 106.589 -30.7537 -133.511 -30.7538 -109.803 -22.4885 -133.51 -22.4883 -85.5596 GPRESSURE: 3635000 109.324 -54.4113 -94.3269 53.9384 -50.9587 -9.24499 -156.795 21.5847 -45.2114 PRESSAVG: 3635000 16.9396 15.1491 -14.8419 15.1491 -1.22144 -1.14167 -14.8418 -1.14167 -19.1206 GPRESSAVG: 3635000 16.6854 15.1689 -15.0576 15.3505 -0.780367 -1.25882 -14.6228 -1.29096 -19.3461 TIMING: 3635000 CPU: 9510.91, 0.00286304/step Wall: 9510.91, 0.00286304/step, 5.06201 hours remaining, 206.171875 MB of memory in use. ENERGY: 3635000 664.0937 1841.7986 1842.9911 94.7283 -212868.9650 18380.4361 0.0000 0.0000 34757.7884 -155287.1288 300.9008 -190044.9171 -155193.0510 299.8725 -29.5911 4.3848 564206.3160 -1.1341 -1.1470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3635000 PRESSURE: 3636000 151.193 176.815 52.5803 176.815 42.1434 -17.1241 52.5813 -17.1245 102.3 GPRESSURE: 3636000 244.332 160.154 111.276 206.623 16.1793 38.7078 2.81588 -70.4734 120.504 PRESSAVG: 3636000 8.75757 22.6553 8.65815 22.6553 8.29045 21.3801 8.65817 21.3801 -19.3967 GPRESSAVG: 3636000 8.70743 22.6691 8.62969 22.317 8.27075 21.2257 8.34073 22.0886 -19.3198 TIMING: 3636000 CPU: 9513.49, 0.00257854/step Wall: 9513.49, 0.00257854/step, 4.55828 hours remaining, 206.171875 MB of memory in use. ENERGY: 3636000 658.0302 1875.4269 1860.2485 124.6591 -213093.2975 18422.8239 0.0000 0.0000 34561.0860 -155591.0230 299.1980 -190152.1090 -155498.8973 299.8687 98.5454 127.0052 561492.3000 -0.7829 -0.7805 LDB: ============= START OF LOAD BALANCING ============== 9517.51 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9517.51 LDB: =============== DONE WITH MIGRATION ================ 9517.51 LDB: ============= START OF LOAD BALANCING ============== 9517.77 LDB: Largest compute 5797 load 0.025565 is 21.4% of average load 0.119554 LDB: Average compute 0.001363 is 1.1% of average load 0.119554 LDB: TIME 9517.77 LOAD: AVG 0.119554 MAX 0.166684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.199 MB LDB: TIME 9517.77 LOAD: AVG 0.119554 MAX 0.166684 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: TIME 9517.77 LOAD: AVG 0.119554 MAX 0.166684 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9517.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9517.78 PRESSURE: 3637000 -241.239 -28.1906 76.0945 -28.1907 -192.727 51.6348 76.0939 51.6348 -181.611 GPRESSURE: 3637000 -237.519 38.2893 70.5647 -142.725 -152.229 -29.8003 136.344 112.603 -116.934 PRESSAVG: 3637000 8.66807 24.7273 -20.9187 24.7273 -5.93605 -28.9566 -20.9187 -28.9566 13.7639 GPRESSAVG: 3637000 8.4545 25.0247 -20.7934 24.4702 -6.01011 -29.1623 -20.9896 -29.1305 14.1345 TIMING: 3637000 CPU: 9516.06, 0.00257266/step Wall: 9516.06, 0.00257266/step, 4.54717 hours remaining, 206.710938 MB of memory in use. ENERGY: 3637000 644.2401 1877.0713 1833.7576 118.0296 -212207.1160 17707.5499 0.0000 0.0000 34435.5300 -155590.9375 298.1110 -190026.4675 -155489.9294 299.6827 -205.1924 -168.8941 561741.1377 5.4986 5.5263 PRESSURE: 3638000 67.9351 -48.3044 -160.214 -48.3039 -40.2068 -25.7263 -160.213 -25.7249 104.92 GPRESSURE: 3638000 144.322 -125.491 -140.201 54.3409 -46.6013 -36.6903 -116.279 -55.0236 137.297 PRESSAVG: 3638000 -0.434375 4.03057 15.5362 4.0306 10.3841 -13.4898 15.5362 -13.4898 -11.7588 GPRESSAVG: 3638000 -0.123984 4.16141 15.463 4.3346 10.2146 -13.4463 15.374 -13.5796 -11.9847 TIMING: 3638000 CPU: 9518.61, 0.00255177/step Wall: 9518.61, 0.00255177/step, 4.50955 hours remaining, 206.781250 MB of memory in use. ENERGY: 3638000 622.3080 1886.3449 1833.5953 108.0513 -213057.3464 18370.9499 0.0000 0.0000 34600.8103 -155635.2867 299.5419 -190236.0970 -155544.5113 299.7543 44.2160 78.3393 562701.2565 -0.6030 -0.6314 PRESSURE: 3639000 -65.0797 11.7711 -16.8229 11.7695 -241.508 -43.4745 -16.8233 -43.474 -31.1756 GPRESSURE: 3639000 -56.0084 93.8506 -88.5969 -64.3489 -148.368 -114.093 23.5427 46.6282 -36.5986 PRESSAVG: 3639000 31.6875 -11.1117 -12.5252 -11.1117 -17.7818 17.4325 -12.5252 17.4325 1.56667 GPRESSAVG: 3639000 31.5526 -10.9958 -12.2554 -11.1635 -17.2823 17.3167 -12.9796 17.9236 1.52599 TIMING: 3639000 CPU: 9521.18, 0.00256286/step Wall: 9521.18, 0.00256286/step, 4.52844 hours remaining, 206.781250 MB of memory in use. ENERGY: 3639000 621.4554 1917.0441 1821.6263 114.0151 -212836.0043 17992.2181 0.0000 0.0000 34409.2148 -155960.4303 297.8832 -190369.6452 -155865.0800 299.3550 -112.5878 -80.3250 562758.8161 5.1575 5.2654 PRESSURE: 3640000 110.182 179.219 54.5462 179.22 -88.1071 -82.887 54.5454 -82.885 -66.3306 GPRESSURE: 3640000 107.286 177.506 -17.0483 152.716 5.07027 -19.2757 131.46 -152.515 -58.0451 PRESSAVG: 3640000 -1.98733 29.2205 -6.13302 29.2205 -31.9244 5.38526 -6.13305 5.38531 27.1276 GPRESSAVG: 3640000 -1.96965 29.048 -6.60922 29.1327 -31.929 5.8996 -6.00743 4.89741 27.1212 TIMING: 3640000 CPU: 9523.73, 0.00255911/step Wall: 9523.73, 0.00255911/step, 4.52109 hours remaining, 206.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640000 639.0982 1870.3602 1843.6230 104.0104 -213588.2062 18329.5189 0.0000 0.0000 34568.2566 -156233.3388 299.2601 -190801.5954 -156140.5942 298.1599 -14.7521 18.1038 561781.7003 -2.2614 -2.2592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3640000 WRITING COORDINATES TO RESTART FILE AT STEP 3640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9527.79 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9527.79 LDB: =============== DONE WITH MIGRATION ================ 9527.79 LDB: ============= START OF LOAD BALANCING ============== 9528.05 LDB: Largest compute 5797 load 0.025766 is 21.5% of average load 0.119639 LDB: Average compute 0.001356 is 1.1% of average load 0.119639 LDB: TIME 9528.05 LOAD: AVG 0.119639 MAX 0.168296 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 9528.05 LOAD: AVG 0.119639 MAX 0.168296 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: TIME 9528.05 LOAD: AVG 0.119639 MAX 0.168296 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: ============== END OF LOAD BALANCING =============== 9528.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9528.06 PRESSURE: 3641000 85.2761 -137.983 -175.588 -137.983 -5.37481 7.05409 -175.588 7.05217 -103.557 GPRESSURE: 3641000 113.968 -196.411 -107.581 -75.6493 10.2486 -75.3247 -171.952 -52.0979 -49.5871 PRESSAVG: 3641000 38.2984 11.3612 18.678 11.3613 -26.3502 0.102112 18.678 0.102103 3.23448 GPRESSAVG: 3641000 38.4185 11.373 19.0521 11.6345 -26.6118 -0.153965 18.6085 0.140146 3.52453 TIMING: 3641000 CPU: 9526.35, 0.00261267/step Wall: 9526.35, 0.00261267/step, 4.61499 hours remaining, 205.765625 MB of memory in use. ENERGY: 3641000 657.7047 1847.6137 1836.5430 102.2682 -213205.2267 18110.7975 0.0000 0.0000 34357.2554 -156293.0443 297.4334 -190650.2997 -156199.3802 297.8484 -7.8853 24.8766 560905.0188 5.0609 5.1104 PRESSURE: 3642000 176.641 -10.5405 14.5971 -10.5409 45.3568 86.417 14.5964 86.4167 20.9317 GPRESSURE: 3642000 225.036 -4.06065 -8.57031 -63.7928 39.8598 64.8576 14.8787 137.695 85.5486 PRESSAVG: 3642000 17.7193 -13.0918 2.63427 -13.0919 43.3775 -0.668474 2.63428 -0.668502 -38.4942 GPRESSAVG: 3642000 17.8218 -13.4503 2.44114 -13.1788 43.6236 -0.871391 2.84408 -0.453698 -38.955 TIMING: 3642000 CPU: 9528.91, 0.00256405/step Wall: 9528.91, 0.00256405/step, 4.5284 hours remaining, 205.765625 MB of memory in use. ENERGY: 3642000 605.7128 1904.4397 1851.4817 100.6499 -213443.2068 18241.9574 0.0000 0.0000 34449.5811 -156289.3842 298.2327 -190738.9653 -156193.8262 297.8829 80.9763 116.8147 560234.9734 7.5342 7.4968 PRESSURE: 3643000 -1.38665 -118.261 -143.943 -118.261 224.29 78.2444 -143.944 78.2435 -148.65 GPRESSURE: 3643000 50.9143 -149.215 -194.787 -58.0844 238.605 46.5716 -32.6147 100.195 -107.448 PRESSAVG: 3643000 -13.3884 5.65595 -42.564 5.656 -7.33067 31.7576 -42.564 31.7575 22.4289 GPRESSAVG: 3643000 -13.4034 5.6421 -42.1695 5.7772 -7.43898 32.2509 -42.9633 31.3698 22.3819 TIMING: 3643000 CPU: 9531.47, 0.00256217/step Wall: 9531.47, 0.00256217/step, 4.52437 hours remaining, 205.765625 MB of memory in use. ENERGY: 3643000 624.8584 1861.6254 1846.5674 102.6160 -213043.1125 18239.4964 0.0000 0.0000 34474.5807 -155893.3681 298.4491 -190367.9489 -155801.2191 297.9695 24.7511 60.6902 562125.0740 0.5699 0.5132 PRESSURE: 3644000 185.791 170.276 101.792 170.275 181.555 62.8704 101.792 62.8704 -163.144 GPRESSURE: 3644000 244.393 256.226 169.659 113.283 186.775 41.8551 26.2008 -8.63683 -121.972 PRESSAVG: 3644000 15.8278 5.8837 -9.19276 5.88371 -5.2368 -4.421 -9.19272 -4.42098 -13.9108 GPRESSAVG: 3644000 15.7952 5.91498 -9.52347 5.76992 -4.99617 -4.89343 -9.2683 -4.25019 -14.1801 TIMING: 3644000 CPU: 9534.04, 0.00256391/step Wall: 9534.04, 0.00256391/step, 4.52673 hours remaining, 205.765625 MB of memory in use. ENERGY: 3644000 677.0318 1896.0928 1823.5337 108.9131 -212979.9074 18236.9199 0.0000 0.0000 34554.4585 -155682.9575 299.1406 -190237.4160 -155591.8311 298.8592 68.0674 103.0654 560071.3456 -1.1066 -1.1270 LDB: ============= START OF LOAD BALANCING ============== 9538.05 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9538.05 LDB: =============== DONE WITH MIGRATION ================ 9538.06 LDB: ============= START OF LOAD BALANCING ============== 9538.31 LDB: Largest compute 5797 load 0.025961 is 21.7% of average load 0.119500 LDB: Average compute 0.001356 is 1.1% of average load 0.119500 LDB: TIME 9538.32 LOAD: AVG 0.1195 MAX 0.16747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.727 MB LDB: TIME 9538.32 LOAD: AVG 0.1195 MAX 0.16747 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: TIME 9538.32 LOAD: AVG 0.1195 MAX 0.16747 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: ============== END OF LOAD BALANCING =============== 9538.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9538.32 PRESSURE: 3645000 -62.474 -25.3014 106.454 -25.3005 -81.2942 -34.3784 106.454 -34.3766 253.522 GPRESSURE: 3645000 11.8673 -0.331671 2.61073 -91.1234 -20.148 -23.6788 141.762 -26.5637 215.896 PRESSAVG: 3645000 38.3291 19.5883 -12.9682 19.5883 -4.36129 -31.5013 -12.9682 -31.5013 -24.6284 GPRESSAVG: 3645000 37.9932 20.0244 -12.9834 19.6098 -4.35866 -32.1186 -13.0692 -31.48 -24.4105 TIMING: 3645000 CPU: 9536.62, 0.00257881/step Wall: 9536.62, 0.00257881/step, 4.55232 hours remaining, 205.410156 MB of memory in use. ENERGY: 3645000 620.1413 1885.4190 1833.4523 103.1212 -213139.6933 18313.9550 0.0000 0.0000 34728.0049 -155655.5995 300.6430 -190383.6044 -155552.5863 299.7579 36.5848 69.2051 562851.6262 3.1131 3.0747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3645000 WRITING COORDINATES TO RESTART FILE AT STEP 3645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3646000 -112.002 135.78 108.627 135.779 18.2342 -23.875 108.627 -23.875 -202.808 GPRESSURE: 3646000 -109.047 212.286 64.2081 38.0147 49.9444 82.9739 101.312 -91.5995 -125.895 PRESSAVG: 3646000 -40.0205 5.29922 9.88275 5.29927 -7.23609 -8.54238 9.88274 -8.54238 48.6348 GPRESSAVG: 3646000 -39.8044 5.34304 9.76447 5.00111 -7.32936 -7.75817 10.065 -8.61292 48.6312 TIMING: 3646000 CPU: 9539.2, 0.00258572/step Wall: 9539.2, 0.00258572/step, 4.56379 hours remaining, 205.671875 MB of memory in use. ENERGY: 3646000 634.4498 1899.2806 1842.4578 112.5177 -212922.8938 18218.7972 0.0000 0.0000 34798.9476 -155416.4430 301.2572 -190215.3906 -155317.5861 300.1819 -98.8586 -61.6659 562609.7549 0.4594 0.4991 PRESSURE: 3647000 -84.5329 78.0525 71.6343 78.0514 189.377 154.114 71.6349 154.114 82.6579 GPRESSURE: 3647000 -71.014 156.913 92.1978 88.9398 227.868 34.1018 27.065 171.504 116.059 PRESSAVG: 3647000 -9.2477 -23.6683 -3.68531 -23.6683 -10.6916 -17.3798 -3.68525 -17.3799 19.4421 GPRESSAVG: 3647000 -9.15478 -24.0134 -3.48955 -23.8534 -10.752 -17.6782 -3.80281 -17.5353 19.1646 TIMING: 3647000 CPU: 9541.78, 0.00257332/step Wall: 9541.78, 0.00257332/step, 4.5412 hours remaining, 205.710938 MB of memory in use. ENERGY: 3647000 600.0201 1889.4763 1854.1918 108.7731 -213032.8116 18319.4390 0.0000 0.0000 34481.0891 -155779.8222 298.5054 -190260.9113 -155680.6444 299.6358 62.5005 90.9712 563009.3530 -0.1657 -0.2474 PRESSURE: 3648000 -8.80235 -147.609 -182.721 -147.609 -185.533 147.923 -182.72 147.924 -114.89 GPRESSURE: 3648000 86.0906 -116.587 -150.56 -96.0607 -173.747 76.4563 -154.303 206.96 -122.606 PRESSAVG: 3648000 -3.35133 12.7016 8.25283 12.7016 7.19932 12.4299 8.25283 12.4299 1.96221 GPRESSAVG: 3648000 -3.50037 12.6008 8.46395 12.8077 7.17312 12.6464 8.34649 12.7262 1.98215 TIMING: 3648000 CPU: 9544.35, 0.00257844/step Wall: 9544.35, 0.00257844/step, 4.54952 hours remaining, 205.710938 MB of memory in use. ENERGY: 3648000 637.8439 1927.4711 1858.0255 109.7043 -212283.1381 17905.6393 0.0000 0.0000 34716.1223 -155128.3318 300.5401 -189844.4541 -155035.5440 300.2033 -103.0751 -70.0873 560929.6711 1.9367 1.8850 LDB: ============= START OF LOAD BALANCING ============== 9548.38 LDB: ============== END OF LOAD BALANCING =============== 9548.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9548.38 LDB: ============= START OF LOAD BALANCING ============== 9548.63 LDB: Largest compute 5797 load 0.025912 is 21.7% of average load 0.119512 LDB: Average compute 0.001357 is 1.1% of average load 0.119512 LDB: TIME 9548.64 LOAD: AVG 0.119512 MAX 0.163186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.359 MB LDB: TIME 9548.64 LOAD: AVG 0.119512 MAX 0.163186 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: TIME 9548.64 LOAD: AVG 0.119512 MAX 0.163186 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: ============== END OF LOAD BALANCING =============== 9548.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9548.64 PRESSURE: 3649000 -239.235 -63.2674 -7.12517 -63.267 -193.661 7.74969 -7.12519 7.74947 -32.744 GPRESSURE: 3649000 -207.509 -15.1561 19.7032 -3.14164 -131.815 81.686 45.9898 -26.3986 -11.985 PRESSAVG: 3649000 -13.2701 23.8324 -26.8319 23.8324 15.5814 20.8736 -26.8319 20.8735 14.5183 GPRESSAVG: 3649000 -13.3838 24.4393 -26.6094 23.582 15.6875 20.789 -27.467 20.5297 14.4643 TIMING: 3649000 CPU: 9546.94, 0.00258784/step Wall: 9546.94, 0.00258784/step, 4.56538 hours remaining, 207.695312 MB of memory in use. ENERGY: 3649000 642.2677 1847.0904 1836.5095 102.3900 -212513.3177 17928.7092 0.0000 0.0000 34802.8274 -155353.5234 301.2908 -190156.3509 -155256.1969 300.3785 -155.2135 -117.1030 563321.2681 5.6099 5.5893 PRESSURE: 3650000 227.07 -17.1534 67.5446 -17.1537 -50.2098 59.2742 67.5442 59.2731 -118.835 GPRESSURE: 3650000 247.114 31.6784 -27.7748 -46.8773 52.368 75.5096 110.457 43.4194 -134.751 PRESSAVG: 3650000 4.88718 -8.2507 14.3446 -8.25069 -19.6912 11.4397 14.3446 11.4397 16.2652 GPRESSAVG: 3650000 5.03645 -8.43005 13.9476 -7.83277 -19.2796 11.4637 14.6862 11.7986 15.9656 TIMING: 3650000 CPU: 9549.52, 0.00257664/step Wall: 9549.52, 0.00257664/step, 4.54491 hours remaining, 207.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3650000 652.4178 1875.0888 1844.5106 99.8331 -212125.2945 18103.4586 0.0000 0.0000 34511.7814 -155038.2043 298.7711 -189549.9857 -154945.4414 300.2019 19.3415 54.9104 562170.6330 0.4871 0.5741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3650000 WRITING COORDINATES TO RESTART FILE AT STEP 3650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3651000 28.5049 -11 -59.8978 -11.0017 -163.689 148.29 -59.8983 148.289 115.506 GPRESSURE: 3651000 44.6385 54.726 -98.7479 -12.4528 -106.539 84.5493 -85.1085 166.593 133.03 PRESSAVG: 3651000 7.87066 2.31922 16.385 2.3192 10.8966 -5.88612 16.385 -5.88613 -23.9919 GPRESSAVG: 3651000 7.80571 2.33462 16.1722 1.8941 10.7053 -5.57382 16.7595 -6.43226 -23.9435 TIMING: 3651000 CPU: 9552.17, 0.00265345/step Wall: 9552.17, 0.00265345/step, 4.67966 hours remaining, 207.890625 MB of memory in use. ENERGY: 3651000 674.1846 1928.3806 1799.1398 110.4161 -212857.0141 18167.9703 0.0000 0.0000 34647.0655 -155529.8572 299.9423 -190176.9227 -155425.8463 300.5095 -6.5595 23.7096 564420.6594 -1.7416 -1.8108 PRESSURE: 3652000 -71.7499 -119.373 124.976 -119.375 -198.607 10.9584 124.976 10.9586 272.173 GPRESSURE: 3652000 -30.4482 -114.047 40.1566 -116.831 -145.484 47.745 175.518 53.5054 274.071 PRESSAVG: 3652000 -37.516 -31.4294 -8.47397 -31.4294 16.2319 17.964 -8.47397 17.9639 3.51839 GPRESSAVG: 3652000 -37.3668 -31.6939 -8.4126 -31.0701 16.1286 17.682 -8.80369 18.1845 3.30415 TIMING: 3652000 CPU: 9554.74, 0.00256403/step Wall: 9554.74, 0.00256403/step, 4.52124 hours remaining, 207.890625 MB of memory in use. ENERGY: 3652000 672.9557 1958.1812 1833.7311 104.9272 -212899.5409 18277.2034 0.0000 0.0000 34235.1068 -155817.4354 296.3760 -190052.5423 -155734.5436 299.2737 0.6054 32.7128 562841.2822 -5.9219 -5.9780 LDB: ============= START OF LOAD BALANCING ============== 9558.75 LDB: ============== END OF LOAD BALANCING =============== 9558.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9558.76 LDB: ============= START OF LOAD BALANCING ============== 9559.01 LDB: Largest compute 5797 load 0.024811 is 20.7% of average load 0.119628 LDB: Average compute 0.001353 is 1.1% of average load 0.119628 LDB: TIME 9559.02 LOAD: AVG 0.119628 MAX 0.166531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.016 MB LDB: TIME 9559.02 LOAD: AVG 0.119628 MAX 0.166531 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.059 MB LDB: TIME 9559.02 LOAD: AVG 0.119628 MAX 0.166531 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9559.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9559.02 PRESSURE: 3653000 -204.906 -65.9789 211.506 -65.9798 -207.162 -35.7822 211.507 -35.7824 49.5832 GPRESSURE: 3653000 -178.73 -34.7025 209.388 -90.0099 -191.234 -49.101 295.509 -33.1924 110.545 PRESSAVG: 3653000 -5.3832 -5.12309 5.68309 -5.12311 -54.1874 18.67 5.68313 18.67 53.1035 GPRESSAVG: 3653000 -5.34926 -4.81956 5.76702 -5.35667 -54.3345 18.7325 5.86983 18.5421 53.2246 TIMING: 3653000 CPU: 9557.31, 0.00257675/step Wall: 9557.31, 0.00257675/step, 4.54295 hours remaining, 205.574219 MB of memory in use. ENERGY: 3653000 654.6946 1886.3850 1809.1158 127.1998 -212490.3747 18011.1055 0.0000 0.0000 34462.1174 -155539.7567 298.3412 -190001.8740 -155446.3263 299.3737 -120.8284 -86.4729 563732.4210 -2.1557 -2.1531 PRESSURE: 3654000 24.7948 -129.031 -8.29187 -129.031 114.592 160.083 -8.29147 160.083 -78.0885 GPRESSURE: 3654000 38.076 -88.7952 40.5531 -126.016 169.69 192.519 35.7447 135.173 -37.2457 PRESSAVG: 3654000 2.84021 -24.8933 15.774 -24.8933 15.145 -25.2587 15.774 -25.2588 -18.5221 GPRESSAVG: 3654000 2.83649 -24.5748 15.6145 -24.9834 15.4743 -25.3315 15.9404 -25.157 -18.9408 TIMING: 3654000 CPU: 9559.89, 0.00257289/step Wall: 9559.89, 0.00257289/step, 4.53543 hours remaining, 205.738281 MB of memory in use. ENERGY: 3654000 654.1027 1857.0147 1819.0064 103.8927 -212660.3223 18139.8828 0.0000 0.0000 34506.9401 -155579.4829 298.7292 -190086.4230 -155482.4651 299.4376 20.4327 56.8402 561228.2227 -0.1790 -0.2100 PRESSURE: 3655000 152.322 121.867 64.7887 121.866 -118.257 -100.154 64.788 -100.154 -5.36605 GPRESSURE: 3655000 156.931 73.7516 92.5366 145.774 -40.4583 -65.8235 4.03079 -160.513 9.05807 PRESSAVG: 3655000 7.29425 -28.9621 10.7173 -28.9621 -14.6041 -17.6412 10.7173 -17.6412 19.2435 GPRESSAVG: 3655000 7.03537 -29.1821 10.8941 -28.449 -14.7668 -17.416 10.8216 -17.8435 19.5593 TIMING: 3655000 CPU: 9562.46, 0.00257452/step Wall: 9562.46, 0.00257452/step, 4.53759 hours remaining, 205.738281 MB of memory in use. ENERGY: 3655000 628.0511 1925.7897 1830.2946 101.5822 -213015.6837 18006.7095 0.0000 0.0000 34581.7297 -155941.5269 299.3767 -190523.2566 -155851.0496 299.2110 9.5662 41.8436 560469.1407 3.9779 3.9426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3655000 WRITING COORDINATES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3656000 -103.654 76.4633 99.235 76.4634 30.6502 -146.809 99.2354 -146.808 -23.6895 GPRESSURE: 3656000 -62.0671 66.2607 87.2759 76.9524 83.6561 -112.019 122.362 -41.5397 -35.8635 PRESSAVG: 3656000 -23.8419 -2.50872 -18.6205 -2.50872 31.1776 -18.9568 -18.6205 -18.9569 -19.8947 GPRESSAVG: 3656000 -23.7533 -2.87058 -18.8087 -3.16064 30.9058 -18.585 -18.7356 -18.9633 -19.7834 TIMING: 3656000 CPU: 9565.07, 0.00260711/step Wall: 9565.07, 0.00260711/step, 4.59431 hours remaining, 205.738281 MB of memory in use. ENERGY: 3656000 648.8483 1886.7953 1825.1794 105.0649 -213314.8738 18206.2616 0.0000 0.0000 34722.5002 -155920.2241 300.5954 -190642.7243 -155824.9960 298.1351 -32.2312 -4.7582 560508.9569 -4.1863 -4.2103 LDB: ============= START OF LOAD BALANCING ============== 9569.09 LDB: ============== END OF LOAD BALANCING =============== 9569.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9569.09 LDB: ============= START OF LOAD BALANCING ============== 9569.35 LDB: Largest compute 5797 load 0.024336 is 20.3% of average load 0.119685 LDB: Average compute 0.001357 is 1.1% of average load 0.119685 LDB: TIME 9569.35 LOAD: AVG 0.119685 MAX 0.164328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.383 MB LDB: TIME 9569.35 LOAD: AVG 0.119685 MAX 0.164328 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: TIME 9569.35 LOAD: AVG 0.119685 MAX 0.164328 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9569.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9569.36 PRESSURE: 3657000 -188.319 87.4547 -51.0016 87.4534 -251.501 149.77 -51.0003 149.77 -206.969 GPRESSURE: 3657000 -177.288 125.454 -74.7517 67.7722 -189.353 87.8633 -54.8281 195.173 -185.762 PRESSAVG: 3657000 -7.05575 -0.36139 -4.59813 -0.361378 15.1669 6.14212 -4.59812 6.14211 -3.86414 GPRESSAVG: 3657000 -7.03407 -0.0667967 -4.00995 -0.335951 15.2318 5.73768 -4.87949 6.16 -3.4941 TIMING: 3657000 CPU: 9567.66, 0.00258921/step Wall: 9567.66, 0.00258921/step, 4.56204 hours remaining, 205.667969 MB of memory in use. ENERGY: 3657000 674.6840 1867.8868 1841.1414 101.3081 -212408.0463 17649.5259 0.0000 0.0000 34830.6609 -155442.8392 301.5317 -190273.5001 -155347.6577 299.9177 -215.5963 -184.1344 562687.7100 1.4157 1.5679 PRESSURE: 3658000 -53.8149 24.3772 -15.8097 24.3764 154.573 -119.11 -15.8099 -119.111 -21.6957 GPRESSURE: 3658000 -26.2258 9.57411 0.131089 0.449202 195.73 -103.366 -49.0543 -155.73 4.18425 PRESSAVG: 3658000 -17.8434 18.6176 23.2191 18.6176 29.1989 22.9762 23.219 22.9763 -10.7874 GPRESSAVG: 3658000 -17.1696 19.1735 22.8361 18.3763 28.9371 22.3817 23.7239 23.4791 -11.0501 TIMING: 3658000 CPU: 9570.22, 0.00256463/step Wall: 9570.22, 0.00256463/step, 4.51802 hours remaining, 206.074219 MB of memory in use. ENERGY: 3658000 664.1085 1960.4574 1847.1079 110.2397 -213097.6685 18242.8726 0.0000 0.0000 34370.9745 -155901.9079 297.5522 -190272.8824 -155803.9256 299.5812 26.3540 57.8963 562276.5434 0.1894 0.2391 PRESSURE: 3659000 -213.15 70.4319 8.24432 70.4315 210.469 113.538 8.24271 113.538 112.676 GPRESSURE: 3659000 -156.617 91.4193 18.6609 25.9415 219.079 80.0337 -22.6523 165.697 127.954 PRESSAVG: 3659000 16.935 -22.737 -15.2385 -22.7369 -47.4231 6.80275 -15.2386 6.80272 18.6295 GPRESSAVG: 3659000 16.5486 -23.1102 -15.103 -22.7761 -46.8922 7.70007 -15.4671 6.40787 18.6609 TIMING: 3659000 CPU: 9572.79, 0.00256915/step Wall: 9572.79, 0.00256915/step, 4.52528 hours remaining, 206.074219 MB of memory in use. ENERGY: 3659000 639.5435 1861.2569 1803.3860 111.4378 -213232.1032 18299.0386 0.0000 0.0000 34614.4479 -155902.9924 299.6599 -190517.4404 -155811.7455 298.3217 36.6649 63.4716 561043.3136 -3.9529 -3.8942 PRESSURE: 3660000 162.131 -142.673 -236.688 -142.672 98.3207 40.1284 -236.688 40.1277 -163.526 GPRESSURE: 3660000 160.911 -94.3616 -293.205 -133.474 148.266 -3.86177 -192.637 12.6728 -118.816 PRESSAVG: 3660000 -11.8389 13.7457 -8.34528 13.7457 -14.8489 -8.5065 -8.34524 -8.50648 31.8671 GPRESSAVG: 3660000 -11.5553 13.5344 -8.52819 13.8823 -15.2496 -8.83004 -8.12917 -8.31593 32.0239 TIMING: 3660000 CPU: 9575.36, 0.00257156/step Wall: 9575.36, 0.00257156/step, 4.52879 hours remaining, 206.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660000 616.4978 1906.1797 1856.5673 109.4201 -213399.1991 18349.7065 0.0000 0.0000 34609.0969 -155951.7309 299.6136 -190560.8278 -155859.9847 298.4560 32.3085 63.4535 563546.7853 1.7264 1.7397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3660000 WRITING COORDINATES TO RESTART FILE AT STEP 3660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9579.4 LDB: ============== END OF LOAD BALANCING =============== 9579.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9579.4 LDB: ============= START OF LOAD BALANCING ============== 9579.66 LDB: Largest compute 5797 load 0.025053 is 20.9% of average load 0.119683 LDB: Average compute 0.001368 is 1.1% of average load 0.119683 LDB: TIME 9579.66 LOAD: AVG 0.119683 MAX 0.164174 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 9579.66 LOAD: AVG 0.119683 MAX 0.164174 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: TIME 9579.66 LOAD: AVG 0.119683 MAX 0.164174 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: ============== END OF LOAD BALANCING =============== 9579.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9579.67 PRESSURE: 3661000 -126.335 51.172 63.8828 51.1702 -78.0433 -85.8948 63.8822 -85.8958 175.402 GPRESSURE: 3661000 -71.7593 62.1782 58.4518 56.3353 -49.5529 -116.368 21.9198 -83.964 194.244 PRESSAVG: 3661000 -11.5388 -14.3103 -37.1828 -14.3103 50.0816 -11.6167 -37.1828 -11.6167 -33.9441 GPRESSAVG: 3661000 -11.5205 -14.1698 -37.274 -14.492 50.3003 -11.8093 -37.3357 -11.2265 -33.8823 TIMING: 3661000 CPU: 9577.96, 0.00259835/step Wall: 9577.96, 0.00259835/step, 4.57526 hours remaining, 204.957031 MB of memory in use. ENERGY: 3661000 626.7035 1818.7039 1855.9803 119.2473 -212738.8912 18069.8656 0.0000 0.0000 34598.3457 -155650.0449 299.5205 -190248.3907 -155550.0692 299.3122 -9.6587 24.3105 561934.7651 1.5329 1.6325 PRESSURE: 3662000 28.4253 62.4713 13.552 62.4707 56.5809 -26.1536 13.5516 -26.1538 62.1733 GPRESSURE: 3662000 40.3354 62.3203 5.98148 81.158 147.852 28.5659 1.39389 -63.1273 44.2703 PRESSAVG: 3662000 8.08501 10.4866 4.98893 10.4866 13.4243 -26.0904 4.98894 -26.0904 -16.5543 GPRESSAVG: 3662000 7.8546 10.5082 4.69887 10.5484 13.6613 -25.8074 5.37819 -26.6403 -16.5596 TIMING: 3662000 CPU: 9580.53, 0.00256797/step Wall: 9580.53, 0.00256797/step, 4.52105 hours remaining, 205.199219 MB of memory in use. ENERGY: 3662000 640.3757 1882.4607 1851.6911 113.6788 -212662.7953 18209.8330 0.0000 0.0000 34371.5629 -155593.1930 297.5573 -189964.7559 -155497.2306 299.4035 49.0598 77.4860 563840.6990 1.6517 1.6521 PRESSURE: 3663000 34.8007 42.3241 72.2881 42.324 -25.6173 235.792 72.2891 235.793 192.068 GPRESSURE: 3663000 79.8588 -53.0529 159.587 67.8926 -44.2519 256.466 38.3513 165.709 268.828 PRESSAVG: 3663000 13.071 9.16345 8.15138 9.16342 14.8021 32.4334 8.15136 32.4334 -21.9062 GPRESSAVG: 3663000 13.1885 8.83649 8.84738 9.17222 14.6759 32.2994 7.94835 32.8576 -21.7273 TIMING: 3663000 CPU: 9583.1, 0.002573/step Wall: 9583.1, 0.002573/step, 4.52919 hours remaining, 205.199219 MB of memory in use. ENERGY: 3663000 651.5465 1860.1644 1863.0450 110.4422 -212852.8905 18287.5257 0.0000 0.0000 34195.8099 -155884.3567 296.0358 -190080.1666 -155791.4772 298.8845 67.0836 101.4782 561566.4062 1.9890 2.0457 PRESSURE: 3664000 -185.179 -92.0725 89.1453 -92.0728 -46.7676 -44.5326 89.1459 -44.5334 -285.838 GPRESSURE: 3664000 -151.83 -104.605 145.247 -79.6118 -32.9005 -50.3969 63.9942 -86.1928 -231.548 PRESSAVG: 3664000 18.2362 -11.7421 6.3861 -11.7421 -38.1847 0.18795 6.38606 0.187946 20.5794 GPRESSAVG: 3664000 18.2926 -12.1106 6.15193 -11.7071 -38.0398 0.106508 6.97987 -0.269663 20.6054 TIMING: 3664000 CPU: 9585.67, 0.00257297/step Wall: 9585.67, 0.00257297/step, 4.52843 hours remaining, 205.199219 MB of memory in use. ENERGY: 3664000 632.4522 1893.8913 1839.1873 108.1074 -212904.9522 17926.5276 0.0000 0.0000 34394.5467 -156110.2396 297.7562 -190504.7863 -156014.5093 298.7048 -172.5947 -138.7597 561039.8960 0.2103 0.2861 LDB: ============= START OF LOAD BALANCING ============== 9589.7 LDB: ============== END OF LOAD BALANCING =============== 9589.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9589.7 LDB: ============= START OF LOAD BALANCING ============== 9589.96 LDB: Largest compute 5797 load 0.024743 is 20.7% of average load 0.119600 LDB: Average compute 0.001364 is 1.1% of average load 0.119600 LDB: TIME 9589.96 LOAD: AVG 0.1196 MAX 0.167977 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.184 MB LDB: TIME 9589.96 LOAD: AVG 0.1196 MAX 0.167977 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.258 MB LDB: TIME 9589.96 LOAD: AVG 0.1196 MAX 0.167977 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.258 MB LDB: ============== END OF LOAD BALANCING =============== 9589.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9589.97 PRESSURE: 3665000 76.8223 -110.268 39.7762 -110.269 312.774 -245.988 39.7768 -245.988 -47.3139 GPRESSURE: 3665000 144.714 -147.903 45.0938 -53.2009 358.252 -227.382 -65.6915 -146.77 -56.6574 PRESSAVG: 3665000 9.76892 -28.1784 17.8989 -28.1784 15.3393 25.6412 17.8989 25.6412 -5.90994 GPRESSAVG: 3665000 10.0713 -27.8506 18.2558 -28.09 15.1216 25.398 17.206 25.6941 -6.03928 TIMING: 3665000 CPU: 9588.26, 0.00259074/step Wall: 9588.26, 0.00259074/step, 4.55899 hours remaining, 205.871094 MB of memory in use. ENERGY: 3665000 664.6615 1930.3909 1823.5493 108.2172 -213140.3640 18324.3655 0.0000 0.0000 34594.8584 -155694.3212 299.4903 -190289.1796 -155605.4973 298.4265 114.0940 148.7694 561233.5700 6.3994 6.3845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3665000 WRITING COORDINATES TO RESTART FILE AT STEP 3665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3666000 -185.922 -26.484 -152.864 -26.4863 -124.567 36.6674 -152.865 36.6686 -223.807 GPRESSURE: 3666000 -167.232 -113.23 -169.601 23.0917 -88.6821 -75.9533 -85.3226 -25.8412 -181.501 PRESSAVG: 3666000 -16.4269 1.74325 3.89497 1.74324 32.8426 -51.1918 3.89497 -51.1918 0.93831 GPRESSAVG: 3666000 -16.5474 1.52992 3.24113 1.92028 32.7044 -50.9913 4.51994 -51.1168 1.04323 TIMING: 3666000 CPU: 9591.08, 0.00281711/step Wall: 9591.08, 0.00281711/step, 4.95655 hours remaining, 206.277344 MB of memory in use. ENERGY: 3666000 643.1193 1881.6497 1826.5165 115.4472 -212913.6315 18044.6432 0.0000 0.0000 34335.1574 -156067.0983 297.2421 -190402.2557 -155976.1828 299.0280 -178.0989 -145.8052 561860.1346 5.7846 5.7334 PRESSURE: 3667000 102.092 -151.899 -27.0955 -151.898 -70.1998 -28.4727 -27.0955 -28.4725 -256.64 GPRESSURE: 3667000 127.953 -111.985 -86.6956 -168.094 -45.5491 -103.436 67.4316 -80.8471 -215.635 PRESSAVG: 3667000 -17.5475 18.8857 2.80971 18.8857 -6.41881 -33.8907 2.80968 -33.8907 11.6235 GPRESSAVG: 3667000 -17.7633 19.2787 3.31955 18.5864 -6.5014 -33.8184 2.14402 -34.0556 11.7368 TIMING: 3667000 CPU: 9593.65, 0.0025686/step Wall: 9593.65, 0.0025686/step, 4.51859 hours remaining, 206.277344 MB of memory in use. ENERGY: 3667000 660.0210 1964.7150 1832.4133 103.9163 -213064.2170 18165.7713 0.0000 0.0000 34446.9144 -155890.4657 298.2096 -190337.3801 -155791.3255 299.0056 -74.9160 -44.4103 562401.9656 -4.1142 -4.1760 PRESSURE: 3668000 28.7764 -1.59816 -87.6974 -1.59654 -135.14 57.3964 -87.6963 57.3952 -184.024 GPRESSURE: 3668000 78.0949 -10.2549 -104.241 2.82069 -117.49 45.614 -73.7989 42.0222 -142.635 PRESSAVG: 3668000 -1.47956 18.6872 -5.19048 18.6872 5.8702 9.69801 -5.19046 9.69795 -5.06035 GPRESSAVG: 3668000 -1.04468 18.503 -5.36601 18.7786 5.77388 9.72758 -5.04351 9.80173 -5.02479 TIMING: 3668000 CPU: 9596.22, 0.0025704/step Wall: 9596.22, 0.0025704/step, 4.52105 hours remaining, 206.277344 MB of memory in use. ENERGY: 3668000 667.0901 1868.6159 1851.9807 104.2456 -213079.6354 18005.7092 0.0000 0.0000 34610.2241 -155971.7699 299.6234 -190581.9940 -155875.2719 298.7657 -96.7960 -60.6767 560694.4841 -0.2232 -0.0985 LDB: ============= START OF LOAD BALANCING ============== 9600.24 LDB: ============== END OF LOAD BALANCING =============== 9600.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9600.24 LDB: ============= START OF LOAD BALANCING ============== 9600.5 LDB: Largest compute 5797 load 0.025447 is 21.3% of average load 0.119640 LDB: Average compute 0.001369 is 1.1% of average load 0.119640 LDB: TIME 9600.51 LOAD: AVG 0.11964 MAX 0.165448 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 9600.51 LOAD: AVG 0.11964 MAX 0.165448 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.176 MB LDB: TIME 9600.51 LOAD: AVG 0.11964 MAX 0.165448 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.176 MB LDB: ============== END OF LOAD BALANCING =============== 9600.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9600.51 PRESSURE: 3669000 -106.366 104.145 -58.415 104.144 -195.879 -118.204 -58.4147 -118.204 221.671 GPRESSURE: 3669000 -77.3607 43.2909 -33.7105 84.0066 -123.26 -29.8399 0.0511231 -156.032 222.168 PRESSAVG: 3669000 5.89216 4.03433 18.2725 4.03432 -7.27451 -5.2513 18.2725 -5.2513 11.8979 GPRESSAVG: 3669000 5.38545 4.04113 18.2267 4.0795 -7.21171 -5.46294 18.5232 -5.03984 12.1649 TIMING: 3669000 CPU: 9598.81, 0.002587/step Wall: 9598.81, 0.002587/step, 4.54952 hours remaining, 205.929688 MB of memory in use. ENERGY: 3669000 649.4017 1898.0517 1848.4128 97.8589 -213049.9163 18104.1805 0.0000 0.0000 34718.0625 -155733.9481 300.5569 -190452.0105 -155648.2246 299.5371 -26.8581 7.1823 560629.3848 3.5052 3.4462 PRESSURE: 3670000 -56.4208 -145.657 64.7887 -145.657 -40.6402 87.2057 64.7879 87.2062 98.925 GPRESSURE: 3670000 -52.132 -133.179 118.851 -135.128 39.572 113.494 16.4574 77.3225 118.607 PRESSAVG: 3670000 26.5825 -35.2824 -13.6723 -35.2824 -40.8262 5.29295 -13.6723 5.29298 21.0331 GPRESSAVG: 3670000 27.0305 -35.1275 -13.5624 -35.2845 -41.2219 5.48562 -14.0097 5.04402 20.7298 TIMING: 3670000 CPU: 9601.38, 0.00256822/step Wall: 9601.38, 0.00256822/step, 4.51579 hours remaining, 205.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670000 626.5587 1915.0054 1848.8228 109.9291 -212929.0100 18099.2557 0.0000 0.0000 34646.0760 -155683.3622 299.9337 -190329.4381 -155591.9960 299.2128 0.6213 35.3489 560229.5061 2.2631 2.1795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3670000 WRITING COORDINATES TO RESTART FILE AT STEP 3670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3671000 -184.774 26.8843 87.0253 26.8845 166.656 -70.1141 87.0251 -70.1143 -89.8633 GPRESSURE: 3671000 -142.19 95.5895 96.7701 -37.7267 194.204 62.1632 161.314 -106.711 -63.1205 PRESSAVG: 3671000 3.09249 11.1123 14.0129 11.1124 20.6275 -24.4673 14.0129 -24.4673 -14.5529 GPRESSAVG: 3671000 2.86156 11.1816 14.0485 11.161 20.7553 -24.5077 14.1271 -24.4235 -14.1943 TIMING: 3671000 CPU: 9606.34, 0.00496695/step Wall: 9606.34, 0.00496695/step, 8.73217 hours remaining, 205.941406 MB of memory in use. ENERGY: 3671000 686.3581 1915.0080 1814.5986 112.7297 -213053.1126 18302.7317 0.0000 0.0000 34586.5504 -155635.1361 299.4184 -190221.6865 -155541.9400 299.4114 -35.9938 -3.7023 562530.0506 3.0557 3.1408 PRESSURE: 3672000 -227.131 41.833 -24.1016 41.8324 -281.429 -67.0534 -24.1001 -67.0523 -138.593 GPRESSURE: 3672000 -190.96 103.219 67.1447 26.7518 -288.212 -110.339 -77.2639 -61.3517 -69.6315 PRESSAVG: 3672000 2.84001 -0.0543979 40.7445 -0.0543805 -2.16826 -8.98559 40.7446 -8.9856 3.17979 GPRESSAVG: 3672000 2.83812 -0.579323 40.3657 0.0185228 -2.07313 -9.02695 41.2415 -8.94924 2.74491 TIMING: 3672000 CPU: 9608.91, 0.00256689/step Wall: 9608.91, 0.00256689/step, 4.51203 hours remaining, 205.941406 MB of memory in use. ENERGY: 3672000 622.1853 1866.0237 1837.2443 110.5367 -212617.7892 17899.9405 0.0000 0.0000 34726.5830 -155555.2757 300.6307 -190281.8588 -155459.6470 299.5944 -215.7180 -182.9343 563057.7350 1.2838 1.1700 LDB: ============= START OF LOAD BALANCING ============== 9612.93 LDB: ============== END OF LOAD BALANCING =============== 9612.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9612.93 LDB: ============= START OF LOAD BALANCING ============== 9613.19 LDB: Largest compute 5797 load 0.024154 is 20.2% of average load 0.119614 LDB: Average compute 0.001362 is 1.1% of average load 0.119614 LDB: TIME 9613.19 LOAD: AVG 0.119614 MAX 0.165524 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.359 MB LDB: TIME 9613.19 LOAD: AVG 0.119614 MAX 0.165524 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.414 MB LDB: TIME 9613.19 LOAD: AVG 0.119614 MAX 0.165524 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9613.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9613.2 PRESSURE: 3673000 28.1538 -63.6337 -46.9229 -63.633 70.0452 -120.989 -46.9234 -120.99 211.749 GPRESSURE: 3673000 42.4145 -87.8127 -57.6139 -44.4963 105.678 -160.937 -45.651 -81.9138 266.149 PRESSAVG: 3673000 -2.25256 3.22908 14.7097 3.22909 -2.5511 0.0651054 14.7097 0.0651318 13.4911 GPRESSAVG: 3673000 -2.24885 3.15383 14.9529 3.22707 -2.82109 -0.473889 14.5135 0.292884 13.7686 TIMING: 3673000 CPU: 9611.49, 0.00258329/step Wall: 9611.49, 0.00258329/step, 4.54013 hours remaining, 205.871094 MB of memory in use. ENERGY: 3673000 607.7911 1809.0803 1826.8579 97.4664 -213071.6081 18289.2215 0.0000 0.0000 34748.7217 -155692.4694 300.8224 -190441.1911 -155599.3922 298.8655 103.3160 138.0805 561144.7527 2.8958 2.8996 PRESSURE: 3674000 -108.783 -65.7052 175.696 -65.7054 -194.381 39.3196 175.696 39.3198 -85.905 GPRESSURE: 3674000 -36.1795 -0.133265 180.039 -42.9115 -193.34 20.5026 156.606 9.6277 -58.3326 PRESSAVG: 3674000 8.79313 8.74013 5.86909 8.74018 4.15385 -0.15045 5.86912 -0.150505 12.3176 GPRESSAVG: 3674000 8.81565 8.92162 5.95136 8.7982 3.92078 0.0616406 5.65412 -0.408309 12.3742 TIMING: 3674000 CPU: 9614.07, 0.00257235/step Wall: 9614.07, 0.00257235/step, 4.52019 hours remaining, 205.871094 MB of memory in use. ENERGY: 3674000 662.1832 1849.1017 1837.4904 106.0404 -212631.1189 17930.1392 0.0000 0.0000 34547.7489 -155698.4152 299.0825 -190246.1641 -155607.8477 298.9027 -129.6895 -95.9507 562539.2763 8.4215 8.3702 PRESSURE: 3675000 89.0059 61.0336 31.4622 61.0342 -42.5158 -64.7662 31.4619 -64.7661 -260.786 GPRESSURE: 3675000 164.156 89.7352 127.856 33.2463 0.361397 -54.0175 -21.6122 -140.748 -283.437 PRESSAVG: 3675000 -38.3573 9.45453 -6.19468 9.45453 6.59134 -12.6294 -6.1947 -12.6294 7.78069 GPRESSAVG: 3675000 -38.4303 9.11901 -6.43346 9.90514 6.88439 -12.3439 -6.13703 -12.735 7.73177 TIMING: 3675000 CPU: 9616.64, 0.00257172/step Wall: 9616.64, 0.00257172/step, 4.51837 hours remaining, 205.871094 MB of memory in use. ENERGY: 3675000 636.7270 1989.8021 1817.9808 114.6523 -212549.0498 18053.9549 0.0000 0.0000 34569.2910 -155366.6417 299.2690 -189935.9328 -155272.4138 300.0072 -71.4318 -39.6398 562506.1380 -7.9951 -7.9380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3675000 WRITING COORDINATES TO RESTART FILE AT STEP 3675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3676000 138.087 -40.2452 -50.8608 -40.245 36.4964 73.0551 -50.8617 73.0539 5.47714 GPRESSURE: 3676000 182.511 -31.7108 -137.317 -10.5022 86.386 48.4394 -22.0449 120.52 8.44373 PRESSAVG: 3676000 13.1391 26.4311 -3.37441 26.4311 -38.4761 -5.09917 -3.3744 -5.09914 18.288 GPRESSAVG: 3676000 13.1085 26.1972 -3.01886 26.3859 -38.2107 -4.82586 -3.05077 -4.99431 18.1597 TIMING: 3676000 CPU: 9619.22, 0.00258115/step Wall: 9619.22, 0.00258115/step, 4.53423 hours remaining, 205.996094 MB of memory in use. ENERGY: 3676000 648.7579 1946.7985 1848.9858 108.4057 -213132.0947 18385.7441 0.0000 0.0000 34859.9411 -155333.4617 301.7852 -190193.4028 -155247.1267 300.3789 60.0201 92.4468 563262.0798 -2.3497 -2.3142 LDB: ============= START OF LOAD BALANCING ============== 9623.24 LDB: ============== END OF LOAD BALANCING =============== 9623.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9623.24 LDB: ============= START OF LOAD BALANCING ============== 9623.5 LDB: Largest compute 5797 load 0.026361 is 22.0% of average load 0.119667 LDB: Average compute 0.001358 is 1.1% of average load 0.119667 LDB: TIME 9623.5 LOAD: AVG 0.119667 MAX 0.165933 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.898 MB LDB: TIME 9623.5 LOAD: AVG 0.119667 MAX 0.165933 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: TIME 9623.5 LOAD: AVG 0.119667 MAX 0.165933 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9623.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9623.51 PRESSURE: 3677000 171.649 130.156 91.0892 130.156 -82.9139 -196.806 91.0897 -196.805 -176.997 GPRESSURE: 3677000 199.894 146.349 42.8649 26.4667 -43.4885 -182.86 80.778 -167.214 -139.429 PRESSAVG: 3677000 21.9107 6.4292 -7.83835 6.42921 -9.94827 13.4762 -7.83836 13.4761 -31.8856 GPRESSAVG: 3677000 22.0056 6.55928 -8.1606 6.14508 -10.0926 13.0793 -8.31958 13.2838 -31.5818 TIMING: 3677000 CPU: 9621.79, 0.00257329/step Wall: 9621.79, 0.00257329/step, 4.5197 hours remaining, 206.441406 MB of memory in use. ENERGY: 3677000 634.5019 1870.4960 1837.4638 104.3051 -212230.7567 17977.1154 0.0000 0.0000 34587.4604 -155219.4140 299.4263 -189806.8744 -155120.0761 300.1916 -29.4209 5.6588 563180.7442 -6.6411 -6.5563 PRESSURE: 3678000 -134.498 -28.9647 -73.8041 -28.9647 -65.3337 -42.5269 -73.8041 -42.5282 76.6264 GPRESSURE: 3678000 -91.3253 -33.2229 -100.818 6.89883 -29.1347 -31.4499 -37.3884 -18.5325 100.214 PRESSAVG: 3678000 -4.95348 -15.7721 -23.8163 -15.7721 20.8524 -6.82563 -23.8164 -6.82561 -23.9433 GPRESSAVG: 3678000 -4.89499 -15.1814 -23.62 -16.2145 20.7032 -6.67069 -23.5173 -6.40858 -23.9401 TIMING: 3678000 CPU: 9624.36, 0.00256451/step Wall: 9624.36, 0.00256451/step, 4.50356 hours remaining, 206.441406 MB of memory in use. ENERGY: 3678000 679.6510 1919.9002 1827.5255 106.9292 -212766.1634 18201.9324 0.0000 0.0000 34530.6273 -155499.5978 298.9343 -190030.2250 -155404.6735 300.2767 -41.0683 -6.7487 562750.3206 -2.6815 -2.7106 PRESSURE: 3679000 14.8474 111.622 98.5822 111.622 -133.87 29.7535 98.5816 29.752 -42.9559 GPRESSURE: 3679000 62.8784 121.868 102.273 120.475 -61.8956 70.2676 79.8658 38.4933 -58.4033 PRESSAVG: 3679000 10.6644 -4.0819 -13.8855 -4.0819 6.58934 -23.0122 -13.8855 -23.0122 -24.8208 GPRESSAVG: 3679000 10.5342 -4.31449 -13.8363 -3.75504 6.49334 -22.9479 -14.1509 -23.3688 -24.4407 TIMING: 3679000 CPU: 9626.93, 0.00257323/step Wall: 9626.93, 0.00257323/step, 4.51816 hours remaining, 206.441406 MB of memory in use. ENERGY: 3679000 668.5419 1919.7195 1814.2730 110.4738 -212878.8333 18209.5954 0.0000 0.0000 34608.0166 -155548.2131 299.6043 -190156.2297 -155452.2011 299.7426 -53.9929 -19.1402 563498.9923 -2.5224 -2.4710 PRESSURE: 3680000 -205.303 -206.842 72.9888 -206.843 -111.536 -75.0604 72.9894 -75.061 157.482 GPRESSURE: 3680000 -190.282 -216.912 49.9342 -138.188 -102.717 -30.2667 116.494 -61.3461 234.758 PRESSAVG: 3680000 -21.8714 0.951264 -18.0612 0.951279 -4.28506 2.09323 -18.0612 2.09324 35.3873 GPRESSAVG: 3680000 -21.9288 0.963283 -18.2435 1.05205 -3.99632 1.85197 -17.9444 2.17843 35.3254 TIMING: 3680000 CPU: 9629.5, 0.00257268/step Wall: 9629.5, 0.00257268/step, 4.51648 hours remaining, 206.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680000 653.5508 1894.9954 1832.0505 110.4602 -212775.2359 18093.8515 0.0000 0.0000 34541.4819 -155648.8457 299.0283 -190190.3276 -155554.4943 299.8179 -53.1193 -19.4138 562735.1354 3.0770 3.1334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3680000 WRITING COORDINATES TO RESTART FILE AT STEP 3680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9633.6 LDB: ============== END OF LOAD BALANCING =============== 9633.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9633.6 LDB: ============= START OF LOAD BALANCING ============== 9633.86 LDB: Largest compute 5797 load 0.026457 is 22.1% of average load 0.119589 LDB: Average compute 0.001359 is 1.1% of average load 0.119589 LDB: TIME 9633.86 LOAD: AVG 0.119589 MAX 0.166739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.469 MB LDB: TIME 9633.86 LOAD: AVG 0.119589 MAX 0.166739 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.621 MB LDB: TIME 9633.86 LOAD: AVG 0.119589 MAX 0.166739 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9633.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9633.87 PRESSURE: 3681000 9.31847 139.514 -184.015 139.514 -103.337 -37.6464 -184.015 -37.646 -167.512 GPRESSURE: 3681000 32.9348 -8.3012 -183.366 171.142 -80.4333 38.9107 -253.164 -51.2161 -122.737 PRESSAVG: 3681000 13.7452 -13.9126 1.41763 -13.9126 -52.2747 -6.5111 1.4176 -6.51112 33.1893 GPRESSAVG: 3681000 13.5525 -13.9421 1.6589 -14.0346 -52.5076 -6.34468 1.50042 -6.68604 33.487 TIMING: 3681000 CPU: 9632.16, 0.00265929/step Wall: 9632.16, 0.00265929/step, 4.66779 hours remaining, 207.242188 MB of memory in use. ENERGY: 3681000 622.9143 1888.1325 1836.1553 93.4004 -212685.2080 17961.5001 0.0000 0.0000 34492.6643 -155790.4411 298.6056 -190283.1054 -155699.0805 299.0192 -87.1769 -56.7450 562015.3147 -1.7801 -1.8227 PRESSURE: 3682000 -211.812 -57.4306 74.5771 -57.4301 -76.0772 -4.94194 74.5771 -4.94165 -68.6308 GPRESSURE: 3682000 -230.446 -61.8512 96.9679 -22.2151 -13.5755 -45.5744 80.2134 29.4179 -19.3219 PRESSAVG: 3682000 -10.6964 3.8635 -17.2829 3.86349 -8.2663 22.3558 -17.2829 22.3559 7.86709 GPRESSAVG: 3682000 -10.5038 3.6155 -17.1859 4.23225 -8.03527 21.9447 -17.7089 22.8532 7.56584 TIMING: 3682000 CPU: 9634.72, 0.00256287/step Wall: 9634.72, 0.00256287/step, 4.49783 hours remaining, 207.242188 MB of memory in use. ENERGY: 3682000 631.1894 1881.6575 1804.0159 99.4098 -212498.6501 18101.7563 0.0000 0.0000 34395.6954 -155584.9258 297.7662 -189980.6212 -155489.4649 298.7827 -118.8401 -87.7810 563927.0531 -3.6985 -3.6577 PRESSURE: 3683000 153.334 -2.17804 113.77 -2.17731 78.1236 67.0275 113.769 67.0264 -54.7906 GPRESSURE: 3683000 158.778 -37.7021 140.422 25.3653 138.493 26.6107 102.698 109.597 -16.9489 PRESSAVG: 3683000 -18.4715 20.2144 -4.02969 20.2144 18.5526 4.05869 -4.0297 4.05866 3.50422 GPRESSAVG: 3683000 -18.6961 20.751 -4.33002 19.9638 18.6444 4.30689 -3.6708 3.64177 3.57739 TIMING: 3683000 CPU: 9637.29, 0.00256511/step Wall: 9637.29, 0.00256511/step, 4.50106 hours remaining, 207.242188 MB of memory in use. ENERGY: 3683000 604.6389 1937.8294 1847.3523 108.7509 -212851.3913 18248.6263 0.0000 0.0000 34605.2374 -155498.9561 299.5802 -190104.1935 -155403.9828 299.3541 58.8891 93.4409 562781.6033 1.1951 1.1752 PRESSURE: 3684000 -302.615 -18.8278 -107.819 -18.8285 -176.461 -9.38099 -107.819 -9.38142 -399.598 GPRESSURE: 3684000 -283.632 -57.5808 -95.9087 13.7476 -160.371 48.2837 -118.201 -5.62683 -340.135 PRESSAVG: 3684000 -19.3164 14.7571 12.0855 14.7571 36.5084 31.1652 12.0856 31.1652 -6.01499 GPRESSAVG: 3684000 -19.3094 14.5957 12.5319 14.9019 36.4735 31.0996 11.991 31.1467 -5.91001 TIMING: 3684000 CPU: 9639.86, 0.00256586/step Wall: 9639.86, 0.00256586/step, 4.50167 hours remaining, 207.312500 MB of memory in use. ENERGY: 3684000 645.6419 1911.4114 1852.2781 111.6163 -212410.2812 17721.7791 0.0000 0.0000 34446.7250 -155720.8293 298.2079 -190167.5543 -155624.2887 299.3020 -292.8914 -261.3791 563742.3969 3.7257 3.7514 LDB: ============= START OF LOAD BALANCING ============== 9643.88 LDB: ============== END OF LOAD BALANCING =============== 9643.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9643.88 LDB: ============= START OF LOAD BALANCING ============== 9644.14 LDB: Largest compute 5797 load 0.025343 is 21.2% of average load 0.119612 LDB: Average compute 0.001359 is 1.1% of average load 0.119612 LDB: TIME 9644.14 LOAD: AVG 0.119612 MAX 0.170572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.41 MB LDB: TIME 9644.14 LOAD: AVG 0.119612 MAX 0.170572 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: TIME 9644.14 LOAD: AVG 0.119612 MAX 0.170572 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9644.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9644.15 PRESSURE: 3685000 -165.027 109.104 -1.51559 109.104 -92.2858 25.4657 -1.51693 25.4667 -23.0381 GPRESSURE: 3685000 -185.231 196.514 -13.9986 49.8208 -9.66442 -17.0689 -48.3331 55.9021 25.2688 PRESSAVG: 3685000 0.8345 21.0299 -3.63719 21.0299 14.6992 -2.57389 -3.63725 -2.57387 5.72692 GPRESSAVG: 3685000 0.926934 21.0518 -4.12282 21.3503 14.5864 -2.46036 -3.85154 -2.43506 5.74382 TIMING: 3685000 CPU: 9642.44, 0.00258144/step Wall: 9642.44, 0.00258144/step, 4.52828 hours remaining, 205.488281 MB of memory in use. ENERGY: 3685000 647.9941 1889.0685 1816.5825 105.8996 -213121.2029 18270.9266 0.0000 0.0000 34533.4563 -155857.2753 298.9588 -190390.7316 -155764.0800 298.8046 -93.4504 -56.5423 561748.6678 7.0869 7.0857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3685000 WRITING VELOCITIES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3685000 WRITING COORDINATES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3686000 -174.766 59.9519 -35.0035 59.95 150.931 -145.521 -35.0047 -145.521 -42.755 GPRESSURE: 3686000 -160.721 38.667 -82.7298 40.9318 130.111 -171.155 -83.6487 -171.202 49.6518 PRESSAVG: 3686000 -11.6555 60.2498 13.0704 60.2499 43.1081 -6.20507 13.0704 -6.20506 -25.2777 GPRESSAVG: 3686000 -11.575 60.205 13.4121 60.3191 43.2733 -6.01804 13.0485 -6.15597 -25.3628 TIMING: 3686000 CPU: 9645.05, 0.00261453/step Wall: 9645.05, 0.00261453/step, 4.5856 hours remaining, 205.488281 MB of memory in use. ENERGY: 3686000 650.9044 1892.6994 1803.2229 107.7247 -213038.6668 18173.5098 0.0000 0.0000 34411.6095 -155998.9961 297.9039 -190410.6056 -155906.3979 298.5303 -22.1968 6.3472 560880.5410 2.0583 2.1118 PRESSURE: 3687000 -46.765 -30.472 -0.449964 -30.4717 -52.7323 -29.6027 -0.449718 -29.6024 79.6239 GPRESSURE: 3687000 -23.3523 -95.6717 18.1412 -23.1663 -48.3276 -93.7551 -33.4084 -84.2263 158.856 PRESSAVG: 3687000 -5.71703 46.4126 -18.0772 46.4126 11.6308 2.0845 -18.0772 2.08452 -3.93096 GPRESSAVG: 3687000 -5.73125 46.6794 -18.0789 46.2878 11.6044 1.75535 -17.6289 1.93859 -3.96989 TIMING: 3687000 CPU: 9647.62, 0.00256695/step Wall: 9647.62, 0.00256695/step, 4.50143 hours remaining, 205.488281 MB of memory in use. ENERGY: 3687000 604.7207 1883.4319 1835.8630 103.4661 -212692.6763 18131.5497 0.0000 0.0000 34682.1702 -155451.4746 300.2462 -190133.6448 -155365.2458 298.8612 -6.6245 29.0586 563405.6895 0.6609 0.6344 PRESSURE: 3688000 -78.7334 27.8768 127.432 27.8777 -140.624 -44.8373 127.432 -44.8375 -369.537 GPRESSURE: 3688000 -101.538 -16.9519 122.273 52.7944 -82.1472 -64.3716 128.144 8.51152 -309.617 PRESSAVG: 3688000 8.8039 3.04265 1.98045 3.04266 46.0404 -8.07489 1.98043 -8.07483 -47.434 GPRESSAVG: 3688000 8.77294 2.82703 2.14432 3.01505 45.7226 -7.56469 2.12374 -8.32515 -47.4696 TIMING: 3688000 CPU: 9650.2, 0.00258194/step Wall: 9650.2, 0.00258194/step, 4.527 hours remaining, 205.488281 MB of memory in use. ENERGY: 3688000 645.2910 1845.7536 1845.3136 105.0745 -212228.9011 17898.9922 0.0000 0.0000 34899.5578 -154988.9184 302.1282 -189888.4762 -154892.5716 300.6504 -196.2980 -164.4341 563129.8441 2.4701 2.3420 LDB: ============= START OF LOAD BALANCING ============== 9654.22 LDB: ============== END OF LOAD BALANCING =============== 9654.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9654.22 LDB: ============= START OF LOAD BALANCING ============== 9654.48 LDB: Largest compute 5797 load 0.025817 is 21.6% of average load 0.119633 LDB: Average compute 0.001355 is 1.1% of average load 0.119633 LDB: TIME 9654.48 LOAD: AVG 0.119633 MAX 0.168647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.758 MB LDB: TIME 9654.48 LOAD: AVG 0.119633 MAX 0.168647 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.812 MB LDB: TIME 9654.48 LOAD: AVG 0.119633 MAX 0.168647 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.812 MB LDB: ============== END OF LOAD BALANCING =============== 9654.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9654.49 PRESSURE: 3689000 -574.642 -165.178 138.76 -165.178 115.923 224.65 138.761 224.648 -43.2583 GPRESSURE: 3689000 -518.175 -124.786 170.662 -83.2065 120.482 239.82 78.5149 213.744 -10.566 PRESSAVG: 3689000 -48.3097 -45.2053 29.8526 -45.2053 22.2729 1.16644 29.8526 1.16648 12.5217 GPRESSAVG: 3689000 -48.4244 -45.4811 29.8116 -44.9999 22.1932 1.05375 29.3458 1.04157 12.6048 TIMING: 3689000 CPU: 9652.78, 0.00257854/step Wall: 9652.78, 0.00257854/step, 4.52032 hours remaining, 204.765625 MB of memory in use. ENERGY: 3689000 656.3605 1918.2226 1830.7040 108.6843 -212698.4762 18057.5651 0.0000 0.0000 34873.1242 -155253.8156 301.8993 -190126.9398 -155162.8289 301.0521 -167.3259 -136.0863 564289.0179 -4.5050 -4.5421 PRESSURE: 3690000 -166.596 -64.3154 76.278 -64.3149 -199.074 -165.346 76.2777 -165.346 -54.5661 GPRESSURE: 3690000 -182.47 -76.3111 86.1124 -14.6926 -162.762 -74.4314 165.307 -181.336 20.2768 PRESSAVG: 3690000 -45.1327 -3.75825 -21.0724 -3.75825 7.93031 -7.94556 -21.0724 -7.94552 25.5871 GPRESSAVG: 3690000 -45.1427 -3.82565 -21.0852 -3.96346 8.04942 -8.10446 -20.4298 -7.86529 25.7193 TIMING: 3690000 CPU: 9655.34, 0.00256103/step Wall: 9655.34, 0.00256103/step, 4.48891 hours remaining, 204.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690000 648.1301 1910.8209 1813.2223 103.0867 -212368.5454 18094.9385 0.0000 0.0000 34584.5874 -155213.7595 299.4014 -189798.3470 -155123.1846 301.1928 -140.0787 -108.3182 564156.7146 -3.8718 -3.7913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3690000 WRITING COORDINATES TO RESTART FILE AT STEP 3690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3691000 -71.8139 37.6053 -128.312 37.6046 2.57204 -9.90345 -128.311 -9.90477 45.5708 GPRESSURE: 3691000 -36.9227 -1.90971 -95.3914 109.202 47.9182 17.9287 -133.61 16.9618 74.7207 PRESSAVG: 3691000 10.6453 -25.733 -3.30149 -25.733 -20.8556 19.7045 -3.30156 19.7044 -4.55335 GPRESSAVG: 3691000 10.7822 -25.6769 -3.21483 -25.736 -20.8396 19.5188 -3.72673 19.704 -4.74098 TIMING: 3691000 CPU: 9657.92, 0.0025759/step Wall: 9657.92, 0.0025759/step, 4.51426 hours remaining, 204.765625 MB of memory in use. ENERGY: 3691000 633.6069 1847.0647 1841.4999 102.7540 -212976.1577 18302.3581 0.0000 0.0000 34525.5443 -155723.3297 298.8903 -190248.8740 -155624.1107 299.9516 -7.8903 28.5720 563280.9043 -4.9212 -4.9328 PRESSURE: 3692000 -238.132 53.9122 65.7726 53.9126 -107.82 -72.9089 65.7722 -72.9095 -100.527 GPRESSURE: 3692000 -210.517 74.0218 3.85464 71.7982 -54.5366 97.5711 8.5094 -199.572 -88.7181 PRESSAVG: 3692000 -21.6142 14.1539 12.7416 14.1539 15.3676 -2.55676 12.7416 -2.55675 1.3433 GPRESSAVG: 3692000 -21.9293 14.1947 12.5244 14.0841 15.4904 -2.1564 12.8233 -2.6268 1.4093 TIMING: 3692000 CPU: 9660.48, 0.0025606/step Wall: 9660.48, 0.0025606/step, 4.48674 hours remaining, 204.765625 MB of memory in use. ENERGY: 3692000 623.4612 1932.4448 1843.2202 98.6869 -212529.3223 17811.1193 0.0000 0.0000 34591.0421 -155629.3477 299.4573 -190220.3898 -155539.7726 299.8803 -148.8265 -117.9241 563473.8149 -1.6344 -1.6765 LDB: ============= START OF LOAD BALANCING ============== 9664.5 LDB: ============== END OF LOAD BALANCING =============== 9664.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9664.5 LDB: ============= START OF LOAD BALANCING ============== 9664.76 LDB: Largest compute 5797 load 0.024999 is 20.9% of average load 0.119591 LDB: Average compute 0.001362 is 1.1% of average load 0.119591 LDB: TIME 9664.76 LOAD: AVG 0.119591 MAX 0.166905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.125 MB LDB: TIME 9664.76 LOAD: AVG 0.119591 MAX 0.166905 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.371 MB LDB: TIME 9664.76 LOAD: AVG 0.119591 MAX 0.166905 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.371 MB LDB: ============== END OF LOAD BALANCING =============== 9664.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9664.77 PRESSURE: 3693000 -6.05885 108.889 -66.0306 108.891 -240.991 -36.989 -66.0306 -36.9914 -423.131 GPRESSURE: 3693000 25.5703 120.339 -56.2126 110.469 -186.548 -101.672 -144.959 53.0093 -405.52 PRESSAVG: 3693000 5.04386 25.3818 2.98178 25.3818 -1.0393 -38.0379 2.98178 -38.0379 -6.09609 GPRESSAVG: 3693000 5.09796 25.8569 3.41028 25.322 -1.18471 -38.0556 2.75116 -37.7316 -6.11214 TIMING: 3693000 CPU: 9663.05, 0.00257786/step Wall: 9663.05, 0.00257786/step, 4.51626 hours remaining, 205.804688 MB of memory in use. ENERGY: 3693000 659.0367 1834.1163 1837.0093 108.5256 -212876.9149 18072.8956 0.0000 0.0000 34427.1100 -155938.2216 298.0381 -190365.3316 -155840.1618 299.0101 -223.3934 -188.8324 562215.9281 -0.6972 -0.7330 PRESSURE: 3694000 -65.2608 148.553 50.507 148.553 217.627 -29.6357 50.5079 -29.6355 48.0665 GPRESSURE: 3694000 -51.7877 72.4326 -4.93307 106.328 234.856 -49.3681 54.1587 -92.4695 110.252 PRESSAVG: 3694000 -6.33048 18.3278 -9.6685 18.3278 -6.34503 10.8346 -9.66852 10.8346 11.0763 GPRESSAVG: 3694000 -6.16654 18.0254 -9.73807 18.2863 -6.23401 10.7382 -9.43709 10.5304 10.9036 TIMING: 3694000 CPU: 9665.61, 0.00255753/step Wall: 9665.61, 0.00255753/step, 4.47994 hours remaining, 205.804688 MB of memory in use. ENERGY: 3694000 621.4783 1910.6086 1812.5398 118.7113 -213323.1820 18306.8058 0.0000 0.0000 34579.2955 -155973.7427 299.3556 -190553.0382 -155880.0430 298.0869 66.8108 97.7733 562342.0489 -0.5331 -0.4990 PRESSURE: 3695000 -371.356 -22.0452 32.2858 -22.0446 -188.157 56.7774 32.2858 56.7781 -68.0616 GPRESSURE: 3695000 -349.076 -27.5934 42.2004 47.1113 -146.096 -16.9446 36.6136 24.4115 -20.5052 PRESSAVG: 3695000 -19.8861 -27.7106 -10.3279 -27.7106 15.5256 -9.5996 -10.3279 -9.59958 0.440023 GPRESSAVG: 3695000 -20.1139 -27.6152 -9.83395 -27.6159 15.4023 -9.55341 -10.9096 -9.69419 0.53345 TIMING: 3695000 CPU: 9668.18, 0.00257259/step Wall: 9668.18, 0.00257259/step, 4.50561 hours remaining, 206.031250 MB of memory in use. ENERGY: 3695000 666.1939 1860.9271 1849.1642 104.8593 -212552.3503 17940.0784 0.0000 0.0000 34381.3859 -155749.7415 297.6423 -190131.1274 -155651.6316 298.6488 -209.1917 -171.8924 565522.9491 -1.3068 -1.3927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3695000 WRITING COORDINATES TO RESTART FILE AT STEP 3695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3696000 33.3118 142.197 -47.2064 142.195 -83.3151 17.1565 -47.2061 17.1561 68.3828 GPRESSURE: 3696000 27.2324 190.406 -96.402 34.3042 -36.1852 -23.4362 -107.103 -9.04976 128.625 PRESSAVG: 3696000 -9.49218 35.9096 -16.4931 35.9096 22.4337 -6.90755 -16.4931 -6.90757 15.258 GPRESSAVG: 3696000 -9.50001 35.7697 -17.0643 35.9137 22.4097 -6.89832 -16.121 -6.9414 15.2492 TIMING: 3696000 CPU: 9670.86, 0.00267757/step Wall: 9670.86, 0.00267757/step, 4.68872 hours remaining, 206.199219 MB of memory in use. ENERGY: 3696000 635.3068 1850.5397 1812.4298 111.4774 -213152.9892 18267.3902 0.0000 0.0000 34424.4993 -156051.3461 298.0155 -190475.8454 -155963.9938 299.0317 6.1265 39.8908 561736.1214 9.3998 9.3863 LDB: ============= START OF LOAD BALANCING ============== 9674.88 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9674.88 LDB: =============== DONE WITH MIGRATION ================ 9674.88 LDB: ============= START OF LOAD BALANCING ============== 9675.14 LDB: Largest compute 5797 load 0.024279 is 20.3% of average load 0.119641 LDB: Average compute 0.001362 is 1.1% of average load 0.119641 LDB: TIME 9675.14 LOAD: AVG 0.119641 MAX 0.170386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.074 MB LDB: TIME 9675.14 LOAD: AVG 0.119641 MAX 0.170386 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: TIME 9675.14 LOAD: AVG 0.119641 MAX 0.170386 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: ============== END OF LOAD BALANCING =============== 9675.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9675.15 PRESSURE: 3697000 -97.3985 0.6644 -22.1811 0.665111 -203.822 15.6042 -22.1821 15.604 -28.2787 GPRESSURE: 3697000 -45.5054 1.40109 -32.9351 73.0736 -170.16 106.851 32.2272 15.4925 -16.2408 PRESSAVG: 3697000 59.7512 -12.4813 -24.0882 -12.4813 -1.67604 -24.2071 -24.0881 -24.2071 -41.3957 GPRESSAVG: 3697000 59.8457 -12.6183 -24.0576 -12.6447 -1.77814 -24.2327 -23.6411 -23.9094 -41.3735 TIMING: 3697000 CPU: 9673.44, 0.00258194/step Wall: 9673.44, 0.00258194/step, 4.52055 hours remaining, 205.382812 MB of memory in use. ENERGY: 3697000 631.2131 1922.8501 1831.2869 116.1567 -212353.0569 17794.4941 0.0000 0.0000 34472.0308 -155585.0251 298.4270 -190057.0559 -155495.0422 298.7513 -109.8329 -77.3020 562603.1796 5.5598 5.5647 PRESSURE: 3698000 -104.254 86.6657 -133.887 86.6652 -184.058 174.351 -133.887 174.351 -12.3321 GPRESSURE: 3698000 -46.475 125.358 -170.696 130.512 -168.093 151.927 -157.431 152.63 11.7516 PRESSAVG: 3698000 60.5428 5.18255 -34.4691 5.18252 -16.3858 -1.80455 -34.4691 -1.80452 -25.0443 GPRESSAVG: 3698000 60.5222 5.13914 -34.4832 5.57262 -16.506 -2.3033 -34.6954 -1.55106 -25.0597 TIMING: 3698000 CPU: 9676.01, 0.00256349/step Wall: 9676.01, 0.00256349/step, 4.48753 hours remaining, 205.683594 MB of memory in use. ENERGY: 3698000 691.2770 1859.4043 1813.3131 103.9614 -212438.4559 18014.2752 0.0000 0.0000 34477.4020 -155478.8230 298.4735 -189956.2250 -155384.8321 299.5451 -100.2148 -67.6055 563495.9039 6.3709 6.3188 PRESSURE: 3699000 48.3716 47.726 -205.202 47.7256 -83.7104 161.47 -205.201 161.47 -53.8525 GPRESSURE: 3699000 65.9089 34.3467 -274.774 40.9728 -37.9173 151.82 -225.445 137.726 -22.1026 PRESSAVG: 3699000 19.8252 10.9939 -21.7671 10.9939 13.2768 -16.556 -21.7671 -16.556 -21.3425 GPRESSAVG: 3699000 19.5919 11.0846 -21.2853 10.7866 13.55 -16.1736 -22.208 -17.1227 -21.2633 TIMING: 3699000 CPU: 9678.57, 0.00256554/step Wall: 9678.57, 0.00256554/step, 4.49041 hours remaining, 205.683594 MB of memory in use. ENERGY: 3699000 629.9521 1882.5375 1799.7324 111.6833 -212341.2908 17956.8973 0.0000 0.0000 34252.8327 -155707.6554 296.5294 -189960.4882 -155610.7115 298.8174 -29.7304 1.9630 564258.7817 3.9198 3.9595 PRESSURE: 3700000 36.5631 2.67994 72.0914 2.67982 -95.651 -13.8261 72.0911 -13.8274 -13.3362 GPRESSURE: 3700000 107.282 56.2098 28.5149 28.3126 -17.0456 -31.7468 36.8002 -40.7456 -46.4667 PRESSAVG: 3700000 -15.1161 10.0287 -26.4008 10.0287 8.77 33.4119 -26.4008 33.412 13.972 GPRESSAVG: 3700000 -15.0564 10.1043 -26.808 10.0549 8.90813 33.3209 -25.8193 34.1051 13.8699 TIMING: 3700000 CPU: 9681.14, 0.00256586/step Wall: 9681.14, 0.00256586/step, 4.49025 hours remaining, 205.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700000 619.7739 1893.9326 1830.2194 108.9812 -212859.4281 17901.4575 0.0000 0.0000 34685.0464 -155820.0172 300.2711 -190505.0636 -155728.6976 299.1488 -24.1414 14.5901 561319.2772 2.5420 2.5738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3700000 WRITING COORDINATES TO RESTART FILE AT STEP 3700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9685.19 LDB: ============== END OF LOAD BALANCING =============== 9685.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9685.19 LDB: ============= START OF LOAD BALANCING ============== 9685.45 LDB: Largest compute 5796 load 0.022288 is 18.6% of average load 0.119612 LDB: Average compute 0.001359 is 1.1% of average load 0.119612 LDB: TIME 9685.45 LOAD: AVG 0.119612 MAX 0.171674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.355 MB LDB: TIME 9685.45 LOAD: AVG 0.119612 MAX 0.171674 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: TIME 9685.45 LOAD: AVG 0.119612 MAX 0.171674 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: ============== END OF LOAD BALANCING =============== 9685.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9685.46 PRESSURE: 3701000 -288.418 5.14425 48.2894 5.14477 -66.281 89.698 48.2893 89.6977 -137.517 GPRESSURE: 3701000 -206.382 -9.67459 26.8444 6.67284 -65.4418 67.3786 142.484 153.337 -118.074 PRESSAVG: 3701000 -9.6774 -10.5337 34.8199 -10.5337 31.2354 -8.27101 34.8199 -8.27108 -12.1783 GPRESSAVG: 3701000 -9.68532 -10.8072 35.1628 -10.4847 31.0127 -8.18769 34.3202 -8.93395 -12.0227 TIMING: 3701000 CPU: 9683.75, 0.00260875/step Wall: 9683.75, 0.00260875/step, 4.56458 hours remaining, 204.816406 MB of memory in use. ENERGY: 3701000 674.4146 1893.6863 1823.1964 109.1681 -212730.3970 18134.3278 0.0000 0.0000 34222.5245 -155873.0795 296.2670 -190095.6040 -155780.5828 298.8739 -164.0721 -129.9661 565341.2036 3.1265 3.1016 PRESSURE: 3702000 -55.7761 103.717 49.2141 103.717 83.055 49.0628 49.2145 49.0638 115.596 GPRESSURE: 3702000 11.5815 135.981 31.8896 54.1332 91.2742 55.0799 40.5555 39.2171 145.972 PRESSAVG: 3702000 -20.5377 18.2927 0.0310484 18.2927 -12.9971 -14.8888 0.0310443 -14.8889 14.3954 GPRESSAVG: 3702000 -20.6955 17.8617 -0.420521 18.7094 -13.0706 -15.2739 0.336976 -14.6316 14.5433 TIMING: 3702000 CPU: 9686.32, 0.00256898/step Wall: 9686.32, 0.00256898/step, 4.49429 hours remaining, 205.144531 MB of memory in use. ENERGY: 3702000 669.2745 1898.4974 1840.6830 112.6710 -212873.1829 18178.3982 0.0000 0.0000 34504.0290 -155669.6297 298.7040 -190173.6586 -155580.1402 299.7002 47.6250 82.9424 561503.3039 -6.3798 -6.4076 PRESSURE: 3703000 -203.862 -65.5775 -142.029 -65.5767 94.9971 30.9368 -142.029 30.9352 -200.42 GPRESSURE: 3703000 -75.8478 12.1838 -35.6476 -68.1122 71.1453 -15.4067 -267.82 47.1445 -218.951 PRESSAVG: 3703000 -8.80591 -28.4243 -23.9167 -28.4243 -17.4551 -24.3443 -23.9166 -24.3443 14.5738 GPRESSAVG: 3703000 -8.68258 -28.2643 -23.5839 -28.3804 -17.2044 -23.7937 -24.358 -24.4289 14.2566 TIMING: 3703000 CPU: 9688.9, 0.00257932/step Wall: 9688.9, 0.00257932/step, 4.51166 hours remaining, 205.144531 MB of memory in use. ENERGY: 3703000 650.2372 1899.0718 1840.6419 113.9686 -212935.1901 18130.9420 0.0000 0.0000 34740.5159 -155559.8127 300.7513 -190300.3287 -155467.8134 299.5690 -103.0948 -74.5511 563870.4133 -3.8957 -3.8768 PRESSURE: 3704000 114.649 121.152 -75.5657 121.152 -44.0772 91.2094 -75.5656 91.21 -186.333 GPRESSURE: 3704000 171.546 58.4255 -111.338 194.412 -2.69162 58.5587 25.4836 27.8348 -193.93 PRESSAVG: 3704000 -13.3376 3.91862 -24.1644 3.91859 9.30888 36.774 -24.1644 36.774 11.766 GPRESSAVG: 3704000 -13.1114 4.62987 -24.3607 3.60029 9.37293 36.2563 -23.6906 36.7755 11.8669 TIMING: 3704000 CPU: 9691.48, 0.00258317/step Wall: 9691.48, 0.00258317/step, 4.51768 hours remaining, 205.144531 MB of memory in use. ENERGY: 3704000 616.8116 1791.1431 1855.3826 118.6033 -212650.7923 18175.1931 0.0000 0.0000 34656.5849 -155437.0738 300.0247 -190093.6587 -155337.3010 299.9019 -38.5870 -8.3586 563318.2275 2.5791 2.7095 LDB: ============= START OF LOAD BALANCING ============== 9695.5 LDB: ============== END OF LOAD BALANCING =============== 9695.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9695.5 LDB: ============= START OF LOAD BALANCING ============== 9695.76 LDB: Largest compute 5797 load 0.021678 is 18.1% of average load 0.119609 LDB: Average compute 0.001356 is 1.1% of average load 0.119609 LDB: TIME 9695.76 LOAD: AVG 0.119609 MAX 0.172859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.586 MB LDB: TIME 9695.76 LOAD: AVG 0.119609 MAX 0.172859 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.59 MB LDB: TIME 9695.76 LOAD: AVG 0.119609 MAX 0.172859 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.59 MB LDB: ============== END OF LOAD BALANCING =============== 9695.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9695.77 PRESSURE: 3705000 43.8475 24.8474 -19.3108 24.8475 9.09707 -47.9253 -19.311 -47.9259 -210.833 GPRESSURE: 3705000 -50.6382 39.3011 4.57182 6.83322 77.5629 -92.8572 10.7828 -90.3469 -89.506 PRESSAVG: 3705000 26.7336 -22.4447 14.756 -22.4447 -33.5985 -13.3484 14.7561 -13.3483 5.62053 GPRESSAVG: 3705000 26.6536 -22.5683 15.0006 -22.1784 -33.478 -12.9822 14.7733 -13.8862 5.63188 TIMING: 3705000 CPU: 9694.07, 0.00258912/step Wall: 9694.07, 0.00258912/step, 4.52736 hours remaining, 206.558594 MB of memory in use. ENERGY: 3705000 635.8426 1914.4289 1821.2700 108.5474 -212174.2533 17868.9195 0.0000 0.0000 34580.2782 -155244.9667 299.3641 -189825.2449 -155145.3616 300.4288 -52.6293 -20.8604 562102.0381 -0.4148 -0.3975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3705000 WRITING COORDINATES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3706000 129.288 -152.627 -169.709 -152.628 -10.5545 -78.0298 -169.708 -78.0307 -296.809 GPRESSURE: 3706000 146.5 -301.429 -192.377 -39.0974 58.0617 -93.3511 -192.939 -111.212 -285.23 PRESSAVG: 3706000 14.7898 6.0258 12.1658 6.02577 -9.31344 -36.2792 12.1659 -36.2791 3.23512 GPRESSAVG: 3706000 14.7352 6.27686 11.9396 5.6454 -9.21219 -36.5134 12.0929 -36.0582 3.29863 TIMING: 3706000 CPU: 9696.66, 0.00259359/step Wall: 9696.66, 0.00259359/step, 4.53447 hours remaining, 206.761719 MB of memory in use. ENERGY: 3706000 650.8072 1904.4988 1836.5254 112.6178 -212746.3238 18272.3245 0.0000 0.0000 34569.3911 -155400.1590 299.2699 -189969.5501 -155296.7028 300.4453 -59.3587 -26.8894 563646.3088 2.9038 2.9405 PRESSURE: 3707000 -70.187 17.3787 7.14399 17.3781 -192.188 134.931 7.14277 134.931 -126.621 GPRESSURE: 3707000 -93.5152 -18.5558 -25.4449 -23.1487 -136.402 114.447 -20.8151 152.188 -53.1006 PRESSAVG: 3707000 12.4241 14.3482 -36.6544 14.3482 -2.09606 9.4607 -36.6544 9.46073 -1.0548 GPRESSAVG: 3707000 12.4741 13.7969 -36.6716 14.9122 -2.17032 9.45913 -36.7581 9.62506 -1.13623 TIMING: 3707000 CPU: 9699.24, 0.00257494/step Wall: 9699.24, 0.00257494/step, 4.50113 hours remaining, 206.761719 MB of memory in use. ENERGY: 3707000 627.7270 1875.8264 1824.6077 112.9117 -212624.1157 17901.1345 0.0000 0.0000 34664.0480 -155617.8603 300.0893 -190281.9084 -155518.9348 299.8717 -129.6656 -94.3393 564159.0726 3.0911 3.0559 PRESSURE: 3708000 -74.3917 111.43 152.442 111.43 -75.0024 -51.9237 152.442 -51.9231 43.7081 GPRESSURE: 3708000 -53.2495 58.9058 188.261 73.3133 -56.3133 -51.1346 177.756 -46.1008 89.9167 PRESSAVG: 3708000 -27.1651 -5.84652 19.2817 -5.84655 -12.5682 8.01803 19.2817 8.01802 31.6174 GPRESSAVG: 3708000 -27.317 -5.60678 19.4988 -5.76279 -12.5518 8.51583 18.8305 7.79861 31.8061 TIMING: 3708000 CPU: 9701.8, 0.0025654/step Wall: 9701.8, 0.0025654/step, 4.48375 hours remaining, 206.761719 MB of memory in use. ENERGY: 3708000 631.6638 1909.1441 1867.1532 115.6109 -212933.8413 17951.0068 0.0000 0.0000 34808.6819 -155650.5806 301.3414 -190459.2625 -155556.5964 299.6013 -35.2287 -6.5487 560368.4830 -2.7053 -2.6876 LDB: ============= START OF LOAD BALANCING ============== 9705.82 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9705.82 LDB: =============== DONE WITH MIGRATION ================ 9705.82 LDB: ============= START OF LOAD BALANCING ============== 9706.08 LDB: Largest compute 5797 load 0.022244 is 18.6% of average load 0.119605 LDB: Average compute 0.001357 is 1.1% of average load 0.119605 LDB: TIME 9706.09 LOAD: AVG 0.119605 MAX 0.171675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.332 MB LDB: TIME 9706.09 LOAD: AVG 0.119605 MAX 0.171675 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.332 MB LDB: TIME 9706.09 LOAD: AVG 0.119605 MAX 0.171675 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9706.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9706.09 PRESSURE: 3709000 -317.848 -41.7069 -18.9679 -41.7078 -101.734 -127.263 -18.9684 -127.263 -168.032 GPRESSURE: 3709000 -276.25 0.923021 -134.277 -30.9475 -85.1762 -254.521 -21.9942 17.6306 -118.608 PRESSAVG: 3709000 -2.94745 3.69257 -6.47053 3.69257 7.82561 16.8236 -6.47056 16.8236 -2.75332 GPRESSAVG: 3709000 -2.61487 3.68423 -6.89398 3.19587 7.48003 16.5022 -6.39204 16.9282 -3.02639 TIMING: 3709000 CPU: 9704.38, 0.00258143/step Wall: 9704.38, 0.00258143/step, 4.51106 hours remaining, 205.488281 MB of memory in use. ENERGY: 3709000 660.0280 1894.7102 1843.4801 116.0466 -212655.1153 17961.2151 0.0000 0.0000 34597.3221 -155582.3131 299.5117 -190179.6352 -155483.3901 299.7896 -195.8712 -160.0113 561786.2494 0.7083 0.6129 PRESSURE: 3710000 -116.485 -135.225 -65.6189 -135.226 -21.1865 -130.495 -65.6182 -130.497 -289.846 GPRESSURE: 3710000 -89.241 -137.916 -61.7889 -93.6083 14.9093 -90.3029 -76.3496 -44.5376 -245.939 PRESSAVG: 3710000 0.636819 2.59825 -26.9649 2.59823 -9.11032 -12.9585 -26.9649 -12.9585 -3.70244 GPRESSAVG: 3710000 0.538684 2.76747 -26.7934 2.95432 -9.15292 -12.9863 -26.8467 -12.9152 -3.77541 TIMING: 3710000 CPU: 9706.95, 0.00257095/step Wall: 9706.95, 0.00257095/step, 4.49202 hours remaining, 205.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710000 618.7342 1897.7197 1867.9139 107.6899 -212622.8037 18045.7521 0.0000 0.0000 34336.3848 -155748.6092 297.2527 -190084.9939 -155647.9583 299.4979 -142.5058 -106.7570 563151.5495 -4.0586 -4.1299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3710000 WRITING COORDINATES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3711000 -206.987 117.727 -162.604 117.727 -133.272 -108.53 -162.603 -108.53 -258.32 GPRESSURE: 3711000 -184.78 85.4329 -151.648 138.019 -139.399 -166.66 -119.475 -93.9207 -166.773 PRESSAVG: 3711000 14.5094 -4.35717 -5.78737 -4.35713 -7.89811 20.7665 -5.78738 20.7665 -1.31357 GPRESSAVG: 3711000 14.1731 -4.46873 -5.55707 -4.5847 -7.94785 20.3165 -5.98154 21.0757 -0.92037 TIMING: 3711000 CPU: 9709.61, 0.00265893/step Wall: 9709.61, 0.00265893/step, 4.645 hours remaining, 205.992188 MB of memory in use. ENERGY: 3711000 687.5755 1861.7683 1858.3159 103.7164 -212729.9848 17945.1542 0.0000 0.0000 34688.8332 -155584.6213 300.3039 -190273.4545 -155484.3826 299.5681 -199.5262 -163.6506 561330.4688 1.7659 1.7683 PRESSURE: 3712000 336.959 -52.7989 104.497 -52.7995 115.947 -35.3667 104.499 -35.366 35.6759 GPRESSURE: 3712000 356.384 -28.5117 48.1503 -143.594 118.399 -24.2165 113.167 -21.7176 110.008 PRESSAVG: 3712000 0.906652 -1.67389 -1.64478 -1.67387 -7.63391 -2.92025 -1.64479 -2.92024 -12.2887 GPRESSAVG: 3712000 1.26992 -1.44547 -1.96156 -2.01039 -7.58152 -2.21701 -1.32341 -3.25975 -12.6266 TIMING: 3712000 CPU: 9712.18, 0.00256819/step Wall: 9712.18, 0.00256819/step, 4.48578 hours remaining, 205.992188 MB of memory in use. ENERGY: 3712000 613.8213 1852.5716 1829.2464 103.1901 -213294.9904 18484.6577 0.0000 0.0000 34762.4535 -155649.0498 300.9412 -190411.5033 -155552.0212 299.3898 162.8605 194.9307 561108.7182 -6.3386 -6.3127 LDB: ============= START OF LOAD BALANCING ============== 9716.2 LDB: ============== END OF LOAD BALANCING =============== 9716.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9716.2 LDB: ============= START OF LOAD BALANCING ============== 9716.46 LDB: Largest compute 5797 load 0.023364 is 19.5% of average load 0.119561 LDB: Average compute 0.001362 is 1.1% of average load 0.119561 LDB: TIME 9716.46 LOAD: AVG 0.119561 MAX 0.169555 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.98 MB LDB: TIME 9716.46 LOAD: AVG 0.119561 MAX 0.169555 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.98 MB LDB: TIME 9716.46 LOAD: AVG 0.119561 MAX 0.169555 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9716.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9716.47 PRESSURE: 3713000 42.0081 -110.258 110.362 -110.258 -210.913 -44.2541 110.362 -44.2529 283.185 GPRESSURE: 3713000 79.4993 -92.4899 138.075 -112.782 -200.838 -62.7819 87.5799 29.9497 333.77 PRESSAVG: 3713000 21.3724 1.28752 1.50803 1.28749 -7.37594 3.77922 1.50804 3.7792 17.624 GPRESSAVG: 3713000 21.1634 1.56206 1.49006 1.648 -7.40197 3.3549 1.71043 3.80239 17.754 TIMING: 3713000 CPU: 9714.76, 0.00258329/step Wall: 9714.76, 0.00258329/step, 4.51142 hours remaining, 205.101562 MB of memory in use. ENERGY: 3713000 623.6413 1896.3627 1831.7849 102.5114 -212707.0139 18157.7282 0.0000 0.0000 34601.4569 -155493.5285 299.5475 -190094.9854 -155397.0466 299.9358 38.0933 70.8103 563419.0786 10.5402 10.5051 PRESSURE: 3714000 -26.1309 -80.396 -76.2676 -80.3953 -46.9268 -4.69875 -76.2679 -4.69785 -196.205 GPRESSURE: 3714000 51.9741 -167.492 -115.083 6.36395 32.2158 -16.7039 -49.4023 46.8544 -252.282 PRESSAVG: 3714000 7.75913 4.22318 -32.1717 4.22316 16.32 11.9809 -32.1716 11.9809 -19.0131 GPRESSAVG: 3714000 8.09763 3.69691 -32.1899 4.4012 16.0159 12.0299 -32.2085 11.9645 -19.1069 TIMING: 3714000 CPU: 9717.33, 0.00256381/step Wall: 9717.33, 0.00256381/step, 4.47669 hours remaining, 205.101562 MB of memory in use. ENERGY: 3714000 616.7192 1770.7727 1830.1584 105.9886 -212356.4806 17955.6216 0.0000 0.0000 34651.4104 -155425.8097 299.9799 -190077.2201 -155331.8632 299.9979 -89.7544 -56.0307 564178.5680 1.6887 1.6689 PRESSURE: 3715000 -8.10213 -64.7883 114.027 -64.7879 -57.8892 -180.946 114.027 -180.947 -197.524 GPRESSURE: 3715000 33.4185 -123.43 46.0377 26.5481 -59.3757 -146.664 113.164 -193.436 -149.749 PRESSAVG: 3715000 10.5419 -9.56351 -5.39026 -9.56354 16.384 22.205 -5.39027 22.205 -18.5364 GPRESSAVG: 3715000 10.271 -9.50985 -4.91859 -9.73415 16.5487 21.9756 -5.45543 22.6412 -18.617 TIMING: 3715000 CPU: 9719.9, 0.00257132/step Wall: 9719.9, 0.00257132/step, 4.48909 hours remaining, 205.101562 MB of memory in use. ENERGY: 3715000 604.1281 1891.4005 1834.9132 115.6125 -212576.2931 17945.0901 0.0000 0.0000 34787.4262 -155397.7225 301.1574 -190185.1486 -155298.2851 299.6822 -87.8385 -58.5688 563503.0507 2.7965 2.7342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3715000 WRITING COORDINATES TO RESTART FILE AT STEP 3715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3716000 -5.47609 -146.334 -187.998 -146.334 8.64241 69.7123 -187.997 69.712 -75.0404 GPRESSURE: 3716000 22.0017 -163.435 -194.828 -99.2067 34.9966 10.8685 -188.72 77.3148 -20.7033 PRESSAVG: 3716000 -0.556583 27.8783 -7.28053 27.8783 -25.0841 -6.19357 -7.28053 -6.19357 23.6254 GPRESSAVG: 3716000 -0.785232 28.0669 -7.16592 27.866 -25.0206 -6.05924 -6.86608 -6.39454 23.8041 TIMING: 3716000 CPU: 9722.53, 0.00262914/step Wall: 9722.53, 0.00262914/step, 4.58931 hours remaining, 205.101562 MB of memory in use. ENERGY: 3716000 646.9032 1888.6428 1824.2788 109.5261 -212760.2496 18164.8461 0.0000 0.0000 34427.5222 -155698.5304 298.0417 -190126.0526 -155593.8293 299.1794 -23.9580 12.0983 562810.2550 -0.6718 -0.6672 LDB: ============= START OF LOAD BALANCING ============== 9726.55 LDB: ============== END OF LOAD BALANCING =============== 9726.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9726.55 LDB: ============= START OF LOAD BALANCING ============== 9726.81 LDB: Largest compute 5796 load 0.023099 is 19.3% of average load 0.119472 LDB: Average compute 0.001361 is 1.1% of average load 0.119472 LDB: TIME 9726.81 LOAD: AVG 0.119472 MAX 0.17229 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 9726.81 LOAD: AVG 0.119472 MAX 0.17229 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: TIME 9726.81 LOAD: AVG 0.119472 MAX 0.17229 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: ============== END OF LOAD BALANCING =============== 9726.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9726.82 PRESSURE: 3717000 -20.6436 104.588 99.1151 104.589 3.40931 -18.9968 99.1147 -18.9977 4.51538 GPRESSURE: 3717000 21.5521 55.9697 82.1472 127.129 26.6884 -2.5423 154.252 -43.3065 38.3327 PRESSAVG: 3717000 23.2377 9.22584 24.4085 9.22587 -16.3903 -14.3986 24.4085 -14.3985 15.0693 GPRESSAVG: 3717000 23.0983 9.20221 23.8474 9.32238 -16.3358 -14.1882 24.255 -14.805 15.1062 TIMING: 3717000 CPU: 9725.12, 0.00258764/step Wall: 9725.12, 0.00258764/step, 4.51615 hours remaining, 204.589844 MB of memory in use. ENERGY: 3717000 642.8317 1828.1915 1834.6346 118.4583 -212968.5840 18297.6909 0.0000 0.0000 34503.5273 -155743.2497 298.6997 -190246.7770 -155645.9524 299.4514 -4.2396 28.8577 562603.5783 7.3056 7.2896 PRESSURE: 3718000 81.3963 -43.456 157.454 -43.4565 157.351 -24.989 157.455 -24.9899 45.9344 GPRESSURE: 3718000 97.1338 -67.6624 121.926 -38.8174 177.75 -58.5227 179.538 24.3798 100.585 PRESSAVG: 3718000 -9.70345 7.01501 23.0567 7.01496 -3.40258 17.865 23.0566 17.865 2.7609 GPRESSAVG: 3718000 -9.77926 7.01422 23.4815 6.7534 -3.52755 17.8027 22.9348 18.2633 2.70268 TIMING: 3718000 CPU: 9727.7, 0.00258424/step Wall: 9727.7, 0.00258424/step, 4.50949 hours remaining, 204.589844 MB of memory in use. ENERGY: 3718000 637.1796 1828.0685 1825.2654 106.6997 -212903.3074 18320.4159 0.0000 0.0000 34562.2531 -155623.4251 299.2081 -190185.6782 -155525.5224 299.1220 94.8937 125.1563 564049.2213 -3.4484 -3.5347 PRESSURE: 3719000 18.6435 -87.1825 -77.5335 -87.1814 -206.837 -213.859 -77.5323 -213.857 -58.3477 GPRESSURE: 3719000 43.7196 -85.617 -87.6391 -82.5342 -205.547 -127.577 -121.076 -286.928 25.5634 PRESSAVG: 3719000 -25.6153 -12.8239 -1.45033 -12.8239 15.2453 6.03153 -1.45034 6.03158 17.941 GPRESSAVG: 3719000 -25.3247 -12.7252 -1.64909 -12.6803 15.16 6.81453 -1.54459 5.28431 17.8984 TIMING: 3719000 CPU: 9730.28, 0.00257582/step Wall: 9730.28, 0.00257582/step, 4.4941 hours remaining, 204.589844 MB of memory in use. ENERGY: 3719000 612.8704 1892.4269 1809.0575 97.9739 -212707.2236 18040.1191 0.0000 0.0000 34921.8899 -155332.8857 302.3215 -190254.7756 -155238.1287 300.3105 -82.1804 -45.4213 561517.5949 2.5237 2.5779 PRESSURE: 3720000 -213.96 114.233 -71.6134 114.234 -72.8394 -218.947 -71.6137 -218.949 -118.972 GPRESSURE: 3720000 -217.62 108.684 3.46058 131.224 -45.6685 -198.792 -180.171 -198.762 -34.6409 PRESSAVG: 3720000 -38.8701 -19.2213 -10.4781 -19.2213 13.1376 -14.3572 -10.4781 -14.3572 32.6295 GPRESSAVG: 3720000 -38.9627 -19.4343 -10.5406 -19.7446 13.1629 -14.8085 -10.3135 -14.391 32.8147 TIMING: 3720000 CPU: 9732.86, 0.00258067/step Wall: 9732.86, 0.00258067/step, 4.50184 hours remaining, 204.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720000 616.2898 1861.8687 1803.7451 116.9878 -212246.0926 17796.6246 0.0000 0.0000 34737.4361 -155313.1406 300.7247 -190050.5767 -155214.1510 300.6119 -135.2571 -99.3097 563777.2469 2.2990 2.3383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3720000 WRITING COORDINATES TO RESTART FILE AT STEP 3720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9736.9 LDB: ============== END OF LOAD BALANCING =============== 9736.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9736.9 LDB: ============= START OF LOAD BALANCING ============== 9737.16 LDB: Largest compute 5796 load 0.024437 is 20.5% of average load 0.119439 LDB: Average compute 0.001367 is 1.1% of average load 0.119439 LDB: TIME 9737.16 LOAD: AVG 0.119439 MAX 0.174267 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 9737.16 LOAD: AVG 0.119439 MAX 0.174267 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.941 MB LDB: TIME 9737.16 LOAD: AVG 0.119439 MAX 0.174267 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.941 MB LDB: ============== END OF LOAD BALANCING =============== 9737.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9737.17 PRESSURE: 3721000 -219.277 -140.631 93.9983 -140.632 -239.905 -52.9017 93.9986 -52.9016 -212.965 GPRESSURE: 3721000 -201.262 -101.683 73.4702 -109.854 -213.878 -90.1915 94.1705 -102.028 -162.281 PRESSAVG: 3721000 9.83106 -14.5233 -21.7217 -14.5233 -26.4437 -5.51837 -21.7217 -5.51834 12.172 GPRESSAVG: 3721000 9.7553 -14.8179 -21.7219 -13.8395 -26.2279 -5.35468 -21.6849 -5.82931 12.1693 TIMING: 3721000 CPU: 9735.47, 0.00261349/step Wall: 9735.47, 0.00261349/step, 4.55837 hours remaining, 206.125000 MB of memory in use. ENERGY: 3721000 661.7999 1917.2565 1846.7976 110.7737 -212647.8336 17791.7711 0.0000 0.0000 34486.1008 -155833.3340 298.5488 -190319.4348 -155747.6313 299.9626 -224.0490 -192.4736 562630.0596 -1.4802 -1.4344 PRESSURE: 3722000 -284.34 3.78561 -222.939 3.78534 -59.8475 1.29307 -222.94 1.294 -275.294 GPRESSURE: 3722000 -247.282 70.182 -248.956 -24.5219 -7.56831 2.85061 -175.222 -40.9282 -270.312 PRESSAVG: 3722000 27.6433 -19.6423 -21.0044 -19.6423 -8.17677 -14.7578 -21.0044 -14.7578 -21.2761 GPRESSAVG: 3722000 27.7067 -19.2928 -21.3393 -20.2979 -8.21213 -14.9588 -20.869 -14.5985 -21.2029 TIMING: 3722000 CPU: 9738.04, 0.00257111/step Wall: 9738.04, 0.00257111/step, 4.48373 hours remaining, 206.531250 MB of memory in use. ENERGY: 3722000 679.0066 1912.0582 1819.9153 104.5757 -212656.3349 17802.1820 0.0000 0.0000 34657.6771 -155680.9200 300.0342 -190338.5970 -155586.2913 299.7563 -206.4937 -175.0543 561673.2552 -0.6032 -0.5695 PRESSURE: 3723000 166.538 74.8948 178.476 74.8946 132.049 -66.738 178.475 -66.7375 -79.6278 GPRESSURE: 3723000 169.118 51.402 152.894 112.781 202.369 -54.6558 224.251 -48.8347 -52.779 PRESSAVG: 3723000 -34.1081 -15.6214 6.93133 -15.6214 9.73502 5.07585 6.93131 5.07584 28.2479 GPRESSAVG: 3723000 -34.112 -15.4321 7.47274 -15.4825 9.63999 4.73008 6.77848 5.36245 28.0647 TIMING: 3723000 CPU: 9740.61, 0.00256978/step Wall: 9740.61, 0.00256978/step, 4.48069 hours remaining, 206.531250 MB of memory in use. ENERGY: 3723000 620.2161 1876.1708 1838.6147 103.5579 -213261.4658 18400.0774 0.0000 0.0000 34582.1808 -155840.6481 299.3806 -190422.8289 -155741.9527 299.3401 72.9862 106.2359 561000.4375 1.2916 1.1976 PRESSURE: 3724000 -59.6787 46.4339 -49.3568 46.4347 -71.6178 23.4474 -49.358 23.4472 -88.1967 GPRESSURE: 3724000 -43.3988 110.416 -33.8247 63.4054 -37.6177 36.0106 3.98549 -3.19971 -31.7837 PRESSAVG: 3724000 26.1772 -21.4909 25.2274 -21.4909 6.77235 -13.8385 25.2274 -13.8385 -12.7039 GPRESSAVG: 3724000 26.3395 -21.6853 24.929 -21.6165 6.53309 -13.8505 25.4918 -13.8515 -12.8928 TIMING: 3724000 CPU: 9743.18, 0.00256985/step Wall: 9743.18, 0.00256985/step, 4.48011 hours remaining, 206.531250 MB of memory in use. ENERGY: 3724000 609.1877 1863.7446 1830.1563 99.1384 -212812.1547 18082.0954 0.0000 0.0000 34342.9976 -155984.8347 297.3100 -190327.8323 -155891.3168 299.1320 -73.1644 -37.6001 560833.6283 6.7486 6.6599 LDB: ============= START OF LOAD BALANCING ============== 9747.2 LDB: ============== END OF LOAD BALANCING =============== 9747.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9747.2 LDB: ============= START OF LOAD BALANCING ============== 9747.46 LDB: Largest compute 5796 load 0.024953 is 20.9% of average load 0.119512 LDB: Average compute 0.001362 is 1.1% of average load 0.119512 LDB: TIME 9747.47 LOAD: AVG 0.119512 MAX 0.172368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.414 MB LDB: TIME 9747.47 LOAD: AVG 0.119512 MAX 0.172368 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: TIME 9747.47 LOAD: AVG 0.119512 MAX 0.172368 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9747.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9747.47 PRESSURE: 3725000 -44.5344 252.288 -39.3405 252.289 24.0704 12.1754 -39.3406 12.176 141.893 GPRESSURE: 3725000 14.3761 202.7 -17.9322 264.929 45.6864 4.39167 -34.7168 -1.19193 152.806 PRESSAVG: 3725000 -34.7835 24.4578 19.8578 24.4577 8.93319 -15.0007 19.8578 -15.0007 3.64419 GPRESSAVG: 3725000 -34.8824 24.4208 19.9955 24.7463 8.91265 -14.3445 19.7549 -15.4876 3.76658 TIMING: 3725000 CPU: 9745.77, 0.00258496/step Wall: 9745.77, 0.00258496/step, 4.50573 hours remaining, 205.226562 MB of memory in use. ENERGY: 3725000 628.6607 1875.0200 1831.0350 113.8368 -213024.7188 18256.4266 0.0000 0.0000 34443.8026 -155875.9371 298.1826 -190319.7397 -155780.8094 298.7294 40.4765 70.9561 564047.7296 -7.4021 -7.4011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3725000 WRITING COORDINATES TO RESTART FILE AT STEP 3725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3726000 115.662 175.031 -64.2636 175.032 12.4009 28.5722 -64.2644 28.5706 54.687 GPRESSURE: 3726000 115.016 173.705 -58.5383 181.857 83.4309 69.1469 -95.2235 -25.3759 97.2159 PRESSAVG: 3726000 -5.03549 2.2169 6.84223 2.21688 2.71396 1.96898 6.84225 1.96896 21.5063 GPRESSAVG: 3726000 -4.97701 2.7879 6.63159 2.01876 2.72831 1.5133 6.94664 2.23343 21.3753 TIMING: 3726000 CPU: 9748.45, 0.00268796/step Wall: 9748.45, 0.00268796/step, 4.68451 hours remaining, 205.226562 MB of memory in use. ENERGY: 3726000 616.7707 1839.4478 1835.2275 112.8087 -213392.1550 18377.7331 0.0000 0.0000 34656.4703 -155953.6969 300.0237 -190610.1671 -155857.2897 298.5954 60.9165 98.5542 560895.1835 6.3949 6.3755 PRESSURE: 3727000 226.773 -0.31113 -50.5663 -0.310665 -305.711 -30.5123 -50.5673 -30.5131 -201.199 GPRESSURE: 3727000 269.168 -86.6268 -136.954 12.73 -251.509 -42.7598 -70.8642 -38.6888 -198.531 PRESSAVG: 3727000 2.31644 -11.57 -0.578639 -11.5699 16.7583 11.2434 -0.578665 11.2434 -14.5355 GPRESSAVG: 3727000 2.16245 -11.9508 -0.563952 -11.4634 17.0302 10.9218 -1.06299 11.4393 -14.4998 TIMING: 3727000 CPU: 9751.02, 0.00256824/step Wall: 9751.02, 0.00256824/step, 4.47516 hours remaining, 205.226562 MB of memory in use. ENERGY: 3727000 646.6797 1852.9641 1832.2881 106.9596 -212372.2068 17879.1400 0.0000 0.0000 34456.6790 -155597.4962 298.2941 -190054.1752 -155501.2779 299.2786 -93.3787 -60.2907 562170.4540 1.5131 1.5643 PRESSURE: 3728000 -142.34 -32.6651 -182.073 -32.6644 -39.2302 75.1603 -182.072 75.16 -121.462 GPRESSURE: 3728000 -78.5663 -70.8097 -206.277 -34.3366 22.034 153.447 -193.562 5.0924 -136.135 PRESSAVG: 3728000 -6.77357 -20.0358 16.3357 -20.0358 52.2852 39.0669 16.3357 39.0668 -41.0114 GPRESSAVG: 3728000 -6.69456 -20.0829 16.596 -20.0128 52.4228 39.7625 16.6133 39.3167 -41.0327 TIMING: 3728000 CPU: 9753.59, 0.00257071/step Wall: 9753.59, 0.00257071/step, 4.47875 hours remaining, 205.226562 MB of memory in use. ENERGY: 3728000 626.4960 1924.1385 1810.4299 104.1701 -213001.6010 18147.0159 0.0000 0.0000 34591.4807 -155797.8701 299.4611 -190389.3507 -155703.4442 299.5581 -101.0107 -64.2225 561694.5931 1.5001 1.5652 LDB: ============= START OF LOAD BALANCING ============== 9757.62 LDB: ============== END OF LOAD BALANCING =============== 9757.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9757.62 LDB: ============= START OF LOAD BALANCING ============== 9757.88 LDB: Largest compute 5796 load 0.024392 is 20.4% of average load 0.119509 LDB: Average compute 0.001363 is 1.1% of average load 0.119509 LDB: TIME 9757.88 LOAD: AVG 0.119509 MAX 0.171528 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.02 MB LDB: TIME 9757.88 LOAD: AVG 0.119509 MAX 0.171528 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.023 MB LDB: TIME 9757.88 LOAD: AVG 0.119509 MAX 0.171528 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.023 MB LDB: ============== END OF LOAD BALANCING =============== 9757.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9757.89 PRESSURE: 3729000 -7.3418 7.13336 75.9431 7.1317 77.837 -52.0028 75.9429 -52.0025 -176.181 GPRESSURE: 3729000 -20.1588 1.43657 50.6212 -23.7748 112.782 -16.1199 36.0137 -60.6632 -105.714 PRESSAVG: 3729000 -3.51967 10.6862 33.6673 10.6862 5.07611 1.28413 33.6673 1.28407 9.6203 GPRESSAVG: 3729000 -3.35686 10.6315 33.6403 10.5219 4.96153 0.888244 33.4381 1.01076 9.76578 TIMING: 3729000 CPU: 9756.19, 0.00259494/step Wall: 9756.19, 0.00259494/step, 4.52024 hours remaining, 208.097656 MB of memory in use. ENERGY: 3729000 616.0810 1882.4796 1837.5415 87.8595 -213067.9659 18159.2386 0.0000 0.0000 34612.1674 -155872.5983 299.6402 -190484.7657 -155773.0718 298.2267 -35.2287 -4.3638 560900.2669 3.7256 3.7902 PRESSURE: 3730000 -42.5545 29.5207 -94.0185 29.5216 -86.9084 -60.7038 -94.0191 -60.7032 -106.39 GPRESSURE: 3730000 -9.45768 41.4594 -57.5666 74.0626 -84.7276 -132.799 -89.9588 10.4206 -40.9326 PRESSAVG: 3730000 -3.9297 -10.9415 18.72 -10.9415 7.26264 -25.9234 18.72 -25.9233 16.7444 GPRESSAVG: 3730000 -4.05667 -11.2664 18.9159 -10.4929 7.34079 -26.1164 19.2953 -25.6176 16.7946 TIMING: 3730000 CPU: 9758.76, 0.00256974/step Wall: 9758.76, 0.00256974/step, 4.47562 hours remaining, 208.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730000 654.9345 1894.4874 1837.1131 112.3038 -213081.7762 18213.8346 0.0000 0.0000 34707.4996 -155661.6031 300.4655 -190369.1028 -155565.8341 299.2825 -78.6177 -45.0393 562792.5721 6.6925 6.6929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3730000 WRITING COORDINATES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3731000 139.679 -181.032 -121.61 -181.032 -6.94649 -125.255 -121.609 -125.255 79.9299 GPRESSURE: 3731000 164.737 -139.132 -86.4104 -102.372 25.9854 -140.773 -159.13 -14.0549 111.837 PRESSAVG: 3731000 -6.88276 12.9901 11.775 12.9901 9.11537 -3.32867 11.775 -3.32864 3.54027 GPRESSAVG: 3731000 -7.03008 13.1186 12.0618 12.629 9.30665 -3.08268 11.4755 -3.64496 3.40181 TIMING: 3731000 CPU: 9761.34, 0.00258226/step Wall: 9761.34, 0.00258226/step, 4.49671 hours remaining, 208.312500 MB of memory in use. ENERGY: 3731000 593.8968 1887.3657 1827.6399 94.1501 -212997.9565 18229.7790 0.0000 0.0000 34703.5872 -155661.5377 300.4316 -190365.1249 -155568.1683 299.3896 70.8876 100.8529 561489.9606 1.9243 1.8928 PRESSURE: 3732000 19.0993 27.8009 80.993 27.8001 -41.8432 157.28 80.9933 157.281 56.5777 GPRESSURE: 3732000 66.4689 11.6989 -10.5238 0.52365 -75.3222 120.418 150.905 162.829 141.499 PRESSAVG: 3732000 21.2073 0.795313 -15.0953 0.795357 -5.79243 31.8061 -15.0954 31.8061 3.67101 GPRESSAVG: 3732000 21.1466 0.989272 -15.3879 1.08145 -6.01801 31.5239 -14.7212 31.9491 3.68991 TIMING: 3732000 CPU: 9763.91, 0.00256819/step Wall: 9763.91, 0.00256819/step, 4.47151 hours remaining, 208.312500 MB of memory in use. ENERGY: 3732000 630.9157 1865.6902 1824.4279 108.2557 -213008.8533 18242.9034 0.0000 0.0000 34439.0663 -155897.5941 298.1416 -190336.6604 -155803.9768 299.7255 11.2779 44.2154 561849.4527 6.3620 6.2728 LDB: ============= START OF LOAD BALANCING ============== 9767.93 LDB: ============== END OF LOAD BALANCING =============== 9767.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9767.93 LDB: ============= START OF LOAD BALANCING ============== 9768.19 LDB: Largest compute 5796 load 0.023819 is 19.9% of average load 0.119479 LDB: Average compute 0.001369 is 1.1% of average load 0.119479 LDB: TIME 9768.19 LOAD: AVG 0.119479 MAX 0.173062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 9768.19 LOAD: AVG 0.119479 MAX 0.173062 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: TIME 9768.19 LOAD: AVG 0.119479 MAX 0.173062 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9768.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9768.2 PRESSURE: 3733000 55.5671 8.75613 84.0043 8.75581 104.175 81.2409 84.0028 81.2415 -19.89 GPRESSURE: 3733000 48.8285 2.42262 137.361 -35.1995 180.867 50.0444 74.7559 -47.2106 18.0107 PRESSAVG: 3733000 -31.6749 7.53503 -11.8658 7.53505 26.4988 28.0229 -11.8659 28.0229 4.73842 GPRESSAVG: 3733000 -31.5056 7.6763 -11.8024 7.53473 26.2888 28.4508 -11.8285 27.9189 4.68789 TIMING: 3733000 CPU: 9766.49, 0.0025858/step Wall: 9766.49, 0.0025858/step, 4.50144 hours remaining, 205.597656 MB of memory in use. ENERGY: 3733000 619.2458 1906.7035 1841.0032 103.9306 -212743.9723 18129.0996 0.0000 0.0000 34358.1049 -155785.8848 297.4408 -190143.9897 -155683.7023 299.1129 46.6173 82.5687 563102.7559 -0.1459 -0.1763 PRESSURE: 3734000 -217.525 -76.0312 -39.2253 -76.0298 -143.207 -47.2146 -39.2258 -47.2141 -90.0925 GPRESSURE: 3734000 -167.117 -131.695 -64.2175 -51.3801 -128.304 -4.4633 -19.6064 -45.9643 -58.9182 PRESSAVG: 3734000 3.91522 20.3608 21.3476 20.3608 -42.8808 -5.82441 21.3476 -5.82444 24.4294 GPRESSAVG: 3734000 3.74894 19.8769 21.7794 20.1712 -42.9939 -6.05564 21.2088 -5.43185 24.4546 TIMING: 3734000 CPU: 9769.06, 0.00256096/step Wall: 9769.06, 0.00256096/step, 4.45749 hours remaining, 205.667969 MB of memory in use. ENERGY: 3734000 654.9001 1938.0299 1830.0089 92.8128 -212780.5207 17982.3604 0.0000 0.0000 34405.7395 -155876.6690 297.8531 -190282.4086 -155779.6625 298.9402 -150.2746 -118.1131 561752.0665 -4.8454 -4.9301 PRESSURE: 3735000 36.9776 -10.6776 -48.7643 -10.6786 96.4836 87.6542 -48.7635 87.6525 -8.21964 GPRESSURE: 3735000 109.314 -58.7377 -34.3387 -83.2301 100.003 62.01 -68.4828 124.525 5.47839 PRESSAVG: 3735000 -3.5749 -4.81545 14.571 -4.81544 -31.7401 -62.6844 14.571 -62.6844 29.8527 GPRESSAVG: 3735000 -3.42532 -4.70207 14.145 -4.84893 -31.9012 -62.7183 14.2916 -62.7885 29.8401 TIMING: 3735000 CPU: 9771.62, 0.0025662/step Wall: 9771.62, 0.0025662/step, 4.4659 hours remaining, 205.667969 MB of memory in use. ENERGY: 3735000 617.6042 1883.4397 1846.3953 99.9213 -213076.9914 18269.3841 0.0000 0.0000 34639.1160 -155721.1309 299.8735 -190360.2469 -155625.3972 298.6037 41.7472 71.5987 562636.3999 -1.8208 -1.8288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3735000 WRITING COORDINATES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3736000 115.635 70.0718 1.82149 70.0726 -129.774 81.5463 1.82138 81.5477 -232.655 GPRESSURE: 3736000 131.264 40.0201 37.5716 203.154 -73.2833 92.3817 -52.9221 -4.26631 -200.86 PRESSAVG: 3736000 13.8673 -24.5282 -5.96992 -24.5282 -17.1895 -8.65136 -5.96991 -8.65139 18.8943 GPRESSAVG: 3736000 13.7985 -24.6738 -6.16709 -24.2235 -17.0505 -8.15672 -5.72155 -9.58277 18.6257 TIMING: 3736000 CPU: 9774.2, 0.00258286/step Wall: 9774.2, 0.00258286/step, 4.49418 hours remaining, 205.871094 MB of memory in use. ENERGY: 3736000 624.7556 1920.1819 1847.2914 105.0651 -212994.7099 18109.5500 0.0000 0.0000 34554.6292 -155833.2367 299.1421 -190387.8660 -155736.4484 299.2914 -82.2645 -47.6263 562934.8867 5.1907 5.1246 LDB: ============= START OF LOAD BALANCING ============== 9778.22 LDB: ============== END OF LOAD BALANCING =============== 9778.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9778.23 LDB: ============= START OF LOAD BALANCING ============== 9778.48 LDB: Largest compute 5796 load 0.022746 is 19.0% of average load 0.119508 LDB: Average compute 0.001364 is 1.1% of average load 0.119508 LDB: TIME 9778.49 LOAD: AVG 0.119508 MAX 0.173785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.727 MB LDB: TIME 9778.49 LOAD: AVG 0.119508 MAX 0.173785 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.727 MB LDB: TIME 9778.49 LOAD: AVG 0.119508 MAX 0.173785 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.727 MB LDB: ============== END OF LOAD BALANCING =============== 9778.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9778.49 PRESSURE: 3737000 77.2997 1.65221 268.767 1.65131 -36.3275 113.201 268.766 113.202 -27.9702 GPRESSURE: 3737000 146.27 -33.143 231.815 10.9583 23.9346 99.9896 249.071 70.9878 -50.6942 PRESSAVG: 3737000 11.6807 -2.35632 32.7165 -2.35631 -17.5093 -15.5022 32.7165 -15.5021 19.7981 GPRESSAVG: 3737000 11.6759 -1.89217 32.601 -2.54868 -17.3859 -15.9686 33.2818 -15.1649 20.0352 TIMING: 3737000 CPU: 9776.79, 0.00258329/step Wall: 9776.79, 0.00258329/step, 4.49421 hours remaining, 205.914062 MB of memory in use. ENERGY: 3737000 652.2760 1877.2370 1857.4655 91.3546 -213246.6244 18430.4235 0.0000 0.0000 34497.9094 -155839.9585 298.6511 -190337.8678 -155750.2796 298.7178 4.3340 39.8370 563466.4359 4.6565 4.7750 PRESSURE: 3738000 -87.6197 189.303 44.9641 189.303 -86.7923 -126.439 44.9644 -126.437 -195.5 GPRESSURE: 3738000 -11.6953 203.707 7.08032 155.904 -46.5069 -110.258 65.0899 -143.848 -214.345 PRESSAVG: 3738000 -5.09034 33.2867 28.7264 33.2868 -47.2602 16.9214 28.7264 16.9214 46.7065 GPRESSAVG: 3738000 -5.23338 33.3933 28.7056 33.4288 -47.0311 16.8038 28.3359 17.3918 46.7073 TIMING: 3738000 CPU: 9779.35, 0.00256227/step Wall: 9779.35, 0.00256227/step, 4.45693 hours remaining, 205.914062 MB of memory in use. ENERGY: 3738000 621.4306 1886.0020 1852.1816 102.1642 -212843.3141 17894.0158 0.0000 0.0000 34506.6794 -155980.8405 298.7270 -190487.5199 -155885.1708 298.5216 -123.3041 -90.8491 560871.1626 -1.8814 -1.8524 PRESSURE: 3739000 -8.25115 42.261 142.751 42.2625 -151.35 48.3227 142.75 48.3228 -42.1492 GPRESSURE: 3739000 16.5245 102.145 147.839 49.4749 -112.261 26.3356 81.0554 78.8006 -2.85223 PRESSAVG: 3739000 21.0129 12.0139 26.0033 12.0139 -8.77206 -2.6787 26.0033 -2.67871 -12.7337 GPRESSAVG: 3739000 20.8026 11.8159 26.0217 12.0955 -8.94544 -2.86325 25.9413 -2.91737 -12.5619 TIMING: 3739000 CPU: 9781.92, 0.00256919/step Wall: 9781.92, 0.00256919/step, 4.46825 hours remaining, 205.914062 MB of memory in use. ENERGY: 3739000 636.1995 1939.7329 1825.8471 104.4214 -212765.7983 18156.1082 0.0000 0.0000 34336.2983 -155767.1910 297.2520 -190103.4893 -155675.6919 298.4676 -67.2501 -32.8630 563709.1738 -0.1643 -0.2349 PRESSURE: 3740000 29.5129 -19.6754 -68.7292 -19.675 28.6054 -25.9626 -68.729 -25.962 377.113 GPRESSURE: 3740000 33.0532 46.9688 53.3939 -75.5078 59.462 -54.8445 -93.9324 40.1089 438.006 PRESSAVG: 3740000 -12.2328 -5.09024 15.7453 -5.09024 16.8508 10.3487 15.7453 10.3487 -2.67202 GPRESSAVG: 3740000 -12.135 -4.81546 16.1683 -5.71958 16.6157 10.7057 15.9019 10.2119 -2.57836 TIMING: 3740000 CPU: 9784.49, 0.00257329/step Wall: 9784.49, 0.00257329/step, 4.47466 hours remaining, 205.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740000 613.5491 1887.2887 1823.3108 104.4035 -212896.6758 18426.7407 0.0000 0.0000 34354.7239 -155686.6591 297.4115 -190041.3831 -155589.4627 299.3795 145.0770 176.8403 561587.5257 0.6487 0.6341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3740000 WRITING COORDINATES TO RESTART FILE AT STEP 3740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9788.63 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9788.63 LDB: =============== DONE WITH MIGRATION ================ 9788.64 LDB: ============= START OF LOAD BALANCING ============== 9788.89 LDB: Largest compute 5796 load 0.023524 is 19.7% of average load 0.119560 LDB: Average compute 0.001371 is 1.1% of average load 0.119560 LDB: TIME 9788.9 LOAD: AVG 0.11956 MAX 0.177429 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.762 MB LDB: TIME 9788.9 LOAD: AVG 0.11956 MAX 0.177429 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: TIME 9788.9 LOAD: AVG 0.11956 MAX 0.177429 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9788.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9788.9 PRESSURE: 3741000 -240.372 59.6387 -9.37792 59.6391 -284.394 6.6844 -9.37925 6.68326 -323.615 GPRESSURE: 3741000 -141.016 110.45 -41.0517 -15.8242 -326.338 -52.7727 -3.38408 29.8492 -258.407 PRESSAVG: 3741000 14.3306 19.0656 9.29898 19.0655 -4.97901 -16.0068 9.29897 -16.0068 -5.66012 GPRESSAVG: 3741000 14.5672 18.889 9.0036 19.3306 -4.92405 -16.3923 9.19158 -15.7531 -5.69335 TIMING: 3741000 CPU: 9787.2, 0.00270695/step Wall: 9787.2, 0.00270695/step, 4.70633 hours remaining, 205.925781 MB of memory in use. ENERGY: 3741000 647.7258 1851.3382 1850.0768 111.2059 -212636.9697 17850.9467 0.0000 0.0000 34670.0266 -155655.6497 300.1411 -190325.6762 -155559.1964 299.1810 -282.7936 -241.9207 564145.8048 1.2305 1.3166 PRESSURE: 3742000 92.5763 40.5623 177.42 40.5617 -14.1057 28.5059 177.421 28.5046 -171.423 GPRESSURE: 3742000 84.099 62.7326 191.058 79.5378 -8.08286 148.804 152.575 -51.2839 -73.3846 PRESSAVG: 3742000 -8.35399 0.626942 30.4213 0.626942 38.1825 -16.3028 30.4212 -16.3029 -22.2656 GPRESSAVG: 3742000 -8.57677 0.876036 30.7027 0.595788 38.1723 -16.4389 30.2442 -16.1152 -22.1749 TIMING: 3742000 CPU: 9789.77, 0.00256966/step Wall: 9789.77, 0.00256966/step, 4.46693 hours remaining, 205.925781 MB of memory in use. ENERGY: 3742000 626.4703 1946.9466 1862.9084 110.0648 -213143.3641 18169.5367 0.0000 0.0000 34897.2392 -155530.1980 302.1081 -190427.4372 -155436.0234 300.4434 -30.9840 0.8772 561852.8111 2.5210 2.4735 PRESSURE: 3743000 136.563 28.1157 -181.47 28.1156 -89.6298 -3.96476 -181.47 -3.96337 82.2541 GPRESSURE: 3743000 144.633 81.8526 -138.405 1.05387 -53.4803 -33.6828 -167.689 17.1192 128.467 PRESSAVG: 3743000 -15.7068 18.5911 21.9228 18.5912 5.15025 29.4945 21.9228 29.4945 -5.74404 GPRESSAVG: 3743000 -15.7795 18.7508 21.9827 18.8682 5.29349 29.6057 21.7815 29.2461 -5.70477 TIMING: 3743000 CPU: 9792.34, 0.00257246/step Wall: 9792.34, 0.00257246/step, 4.47107 hours remaining, 205.968750 MB of memory in use. ENERGY: 3743000 663.9127 1864.4090 1826.9948 97.4348 -213078.4456 18200.7612 0.0000 0.0000 34662.8016 -155762.1315 300.0785 -190424.9331 -155674.0915 299.5679 43.0626 73.2066 562796.2182 -5.4335 -5.3969 PRESSURE: 3744000 -91.7992 -5.71973 -32.8275 -5.71896 -77.0243 -14.5641 -32.8274 -14.5648 153.627 GPRESSURE: 3744000 -8.55782 -23.7453 -20.5081 -10.0661 -70.6633 -56.7938 -67.9443 -20.3577 155.376 PRESSAVG: 3744000 -30.6032 -4.37828 -15.8496 -4.37827 3.59589 -2.99781 -15.8496 -2.99782 16.0268 GPRESSAVG: 3744000 -30.5564 -4.47424 -16.1499 -4.76522 3.84051 -3.32242 -15.448 -2.6466 15.8247 TIMING: 3744000 CPU: 9794.91, 0.00256917/step Wall: 9794.91, 0.00256917/step, 4.46465 hours remaining, 205.968750 MB of memory in use. ENERGY: 3744000 637.4116 1878.1676 1839.7906 110.7382 -213156.7739 18214.3685 0.0000 0.0000 34743.4521 -155732.8453 300.7767 -190476.2974 -155634.6535 299.3361 -5.0656 25.3848 561995.2806 -3.6602 -3.6304 LDB: ============= START OF LOAD BALANCING ============== 9798.93 LDB: ============== END OF LOAD BALANCING =============== 9798.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9798.93 LDB: ============= START OF LOAD BALANCING ============== 9799.19 LDB: Largest compute 5796 load 0.024032 is 20.1% of average load 0.119505 LDB: Average compute 0.001378 is 1.2% of average load 0.119505 LDB: TIME 9799.2 LOAD: AVG 0.119505 MAX 0.171127 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.324 MB LDB: TIME 9799.2 LOAD: AVG 0.119505 MAX 0.171127 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.324 MB LDB: TIME 9799.2 LOAD: AVG 0.119505 MAX 0.171127 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9799.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9799.2 PRESSURE: 3745000 -321.976 5.42322 39.4676 5.42326 -405.263 -28.1183 39.4672 -28.1189 -390.332 GPRESSURE: 3745000 -314.372 -74.5178 82.487 104.494 -358.163 41.6342 -33.4943 -14.9842 -348.173 PRESSAVG: 3745000 -18.7974 11.7555 8.06001 11.7555 6.9309 15.1442 8.06001 15.1442 5.5416 GPRESSAVG: 3745000 -18.4836 12.0652 7.95019 11.9005 6.44621 15.4734 7.98081 15.0027 5.58965 TIMING: 3745000 CPU: 9797.49, 0.00258347/step Wall: 9797.49, 0.00258347/step, 4.48878 hours remaining, 205.765625 MB of memory in use. ENERGY: 3745000 629.9972 1895.8043 1856.1535 110.1910 -212421.9390 17801.6938 0.0000 0.0000 34558.1541 -155569.9450 299.1726 -190128.0991 -155473.3590 299.5843 -372.5235 -340.2361 564134.8832 -2.1083 -2.1493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3745000 WRITING COORDINATES TO RESTART FILE AT STEP 3745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3746000 -70.7525 -38.1373 -245.731 -38.1373 39.4344 -143.807 -245.731 -143.807 38.0868 GPRESSURE: 3746000 -59.1116 -58.4975 -163.99 -6.48635 99.0015 -154.769 -330.053 -123.177 51.6554 PRESSAVG: 3746000 -12.5874 3.42418 -10.2697 3.42415 12.8018 -19.6785 -10.2697 -19.6785 -2.16086 GPRESSAVG: 3746000 -12.7357 3.21227 -10.6247 3.78313 12.8947 -19.3984 -10.4236 -20.0527 -1.86005 TIMING: 3746000 CPU: 9800.08, 0.00258933/step Wall: 9800.08, 0.00258933/step, 4.49823 hours remaining, 205.968750 MB of memory in use. ENERGY: 3746000 677.0976 1828.8729 1827.3397 104.7777 -212562.7703 18045.8722 0.0000 0.0000 34680.4181 -155398.3921 300.2310 -190078.8102 -155304.2452 299.1882 2.2563 30.5151 560669.1390 -0.6488 -0.5670 PRESSURE: 3747000 61.4586 134.198 -106.27 134.199 -288.75 -13.8019 -106.27 -13.8011 249.031 GPRESSURE: 3747000 109.768 173.328 -48.1494 120.42 -287.965 19.2928 -122.777 55.27 297.517 PRESSAVG: 3747000 -3.71094 22.5781 -10.5782 22.5781 20.1285 -32.4676 -10.5782 -32.4676 -3.66158 GPRESSAVG: 3747000 -3.51725 22.4241 -10.1604 22.3321 20.0687 -32.7838 -10.6134 -31.8684 -3.77879 TIMING: 3747000 CPU: 9802.66, 0.002577/step Wall: 9802.66, 0.002577/step, 4.47611 hours remaining, 205.968750 MB of memory in use. ENERGY: 3747000 669.6237 1837.2707 1820.8321 107.1852 -212667.7156 18177.3087 0.0000 0.0000 34661.9123 -155393.5830 300.0708 -190055.4953 -155298.2258 299.8115 7.2465 39.7735 561020.1398 4.2520 4.2576 PRESSURE: 3748000 137.768 -1.19044 93.8104 -1.19125 178.792 -45.6628 93.8101 -45.6637 -95.7647 GPRESSURE: 3748000 172.961 26.1601 25.798 -2.15939 222.515 -22.3439 143.043 -89.9166 -70.1973 PRESSAVG: 3748000 17.6968 -8.97966 -27.432 -8.97971 0.97469 19.7693 -27.432 19.7693 -11.2524 GPRESSAVG: 3748000 17.805 -9.235 -27.5547 -8.9776 0.903111 20.2383 -27.07 19.4961 -11.3055 TIMING: 3748000 CPU: 9805.24, 0.00257953/step Wall: 9805.24, 0.00257953/step, 4.47978 hours remaining, 205.968750 MB of memory in use. ENERGY: 3748000 650.4803 1908.8932 1807.5375 98.9621 -212832.7070 18218.7491 0.0000 0.0000 34678.8097 -155469.2748 300.2171 -190148.0846 -155373.7160 299.7111 73.5985 108.4260 562325.9273 2.4730 2.4675 LDB: ============= START OF LOAD BALANCING ============== 9809.26 LDB: ============== END OF LOAD BALANCING =============== 9809.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9809.26 LDB: ============= START OF LOAD BALANCING ============== 9809.52 LDB: Largest compute 5796 load 0.022860 is 19.1% of average load 0.119509 LDB: Average compute 0.001369 is 1.1% of average load 0.119509 LDB: TIME 9809.52 LOAD: AVG 0.119509 MAX 0.171801 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.469 MB LDB: TIME 9809.52 LOAD: AVG 0.119509 MAX 0.171801 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: TIME 9809.52 LOAD: AVG 0.119509 MAX 0.171801 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: ============== END OF LOAD BALANCING =============== 9809.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9809.53 PRESSURE: 3749000 -39.2659 89.8404 95.6479 89.8409 49.5093 -76.5769 95.6481 -76.5752 -24.6681 GPRESSURE: 3749000 -33.3339 96.6298 90.9242 82.4694 123.735 -27.1754 107.502 -107.225 -17.9082 PRESSAVG: 3749000 8.95101 -39.3785 2.61218 -39.3786 7.6924 19.0681 2.61218 19.0681 -12.8795 GPRESSAVG: 3749000 8.86579 -39.0077 3.24001 -39.3041 8.14254 18.6662 2.23199 18.9756 -13.2941 TIMING: 3749000 CPU: 9807.82, 0.00258002/step Wall: 9807.82, 0.00258002/step, 4.47992 hours remaining, 206.468750 MB of memory in use. ENERGY: 3749000 648.1111 1897.9253 1851.0278 111.1273 -212521.6064 17996.4275 0.0000 0.0000 34505.4136 -155511.5737 298.7160 -190016.9873 -155416.3057 299.6792 -4.8082 24.1644 561810.1812 1.2546 1.2381 PRESSURE: 3750000 114.6 -18.5698 -99.0895 -18.5695 -173.618 -45.9903 -99.0897 -45.99 -189.8 GPRESSURE: 3750000 173.648 12.4855 -69.929 -15.8615 -130.485 -52.2913 -94.3713 -57.8654 -187.442 PRESSAVG: 3750000 24.243 -6.09828 29.5422 -6.09828 8.05895 -8.60622 29.5422 -8.60624 -32.8123 GPRESSAVG: 3750000 24.2792 -5.96714 29.0404 -6.10813 7.69101 -8.0872 29.2556 -8.71059 -32.5865 TIMING: 3750000 CPU: 9810.39, 0.00256758/step Wall: 9810.39, 0.00256758/step, 4.45761 hours remaining, 206.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3750000 672.9642 1805.7536 1817.5588 115.8396 -212508.2773 17963.3778 0.0000 0.0000 34439.5301 -155693.2532 298.1457 -190132.7833 -155606.2776 299.2932 -82.9391 -48.0931 562965.2528 -0.1701 -0.2054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3750000 WRITING COORDINATES TO RESTART FILE AT STEP 3750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3751000 -188.258 79.5556 102.97 79.5561 159.753 64.8705 102.971 64.8712 -313.349 GPRESSURE: 3751000 -132.564 -8.53552 79.6536 194.607 222.207 52.2609 119.451 5.37464 -320.004 PRESSAVG: 3751000 -27.9909 2.89994 1.74982 2.89992 6.62391 11.7505 1.74986 11.7504 0.702809 GPRESSAVG: 3751000 -28.3899 2.8739 1.13554 2.82918 6.84456 11.1322 2.27195 12.0509 0.698288 TIMING: 3751000 CPU: 9812.97, 0.00258461/step Wall: 9812.97, 0.00258461/step, 4.48645 hours remaining, 206.480469 MB of memory in use. ENERGY: 3751000 626.3429 1860.7778 1808.8523 108.5775 -212910.5935 18027.9079 0.0000 0.0000 34790.7807 -155687.3544 301.1865 -190478.1351 -155582.2450 299.5063 -113.9515 -76.7868 561141.2998 -6.8881 -6.9490 PRESSURE: 3752000 -144.911 -80.7209 38.1893 -80.7205 81.5187 15.5232 38.1888 15.5234 -9.94221 GPRESSURE: 3752000 -133.32 -34.1245 -75.2303 -19.8245 104.202 19.3289 50.2118 2.19632 46.9219 PRESSAVG: 3752000 2.48896 16.5678 3.55342 16.5678 -9.31126 -11.4661 3.55343 -11.4661 -21.9382 GPRESSAVG: 3752000 2.40753 16.7974 3.65894 16.3182 -9.40455 -11.1211 3.3436 -11.7134 -21.9748 TIMING: 3752000 CPU: 9815.54, 0.00257049/step Wall: 9815.54, 0.00257049/step, 4.46123 hours remaining, 206.480469 MB of memory in use. ENERGY: 3752000 629.1637 1946.4167 1822.8609 97.0096 -212891.7571 18159.7371 0.0000 0.0000 34771.4924 -155465.0767 301.0195 -190236.5691 -155368.6488 299.9366 -24.4448 5.9346 562257.5675 -9.5868 -9.6573 LDB: ============= START OF LOAD BALANCING ============== 9819.56 LDB: ============== END OF LOAD BALANCING =============== 9819.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9819.57 LDB: ============= START OF LOAD BALANCING ============== 9819.82 LDB: Largest compute 5796 load 0.023423 is 19.6% of average load 0.119536 LDB: Average compute 0.001377 is 1.2% of average load 0.119536 LDB: TIME 9819.83 LOAD: AVG 0.119536 MAX 0.16841 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.324 MB LDB: TIME 9819.83 LOAD: AVG 0.119536 MAX 0.16841 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.566 MB LDB: TIME 9819.83 LOAD: AVG 0.119536 MAX 0.16841 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.566 MB LDB: ============== END OF LOAD BALANCING =============== 9819.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9819.83 PRESSURE: 3753000 254.728 -93.4834 -67.9136 -93.483 -21.3266 95.8229 -67.9138 95.8243 -109.315 GPRESSURE: 3753000 282.874 -117.39 -7.9944 -132.396 14.2772 63.2575 -155.618 117.249 -76.9797 PRESSAVG: 3753000 23.9757 35.6409 -31.5152 35.6408 24.8938 -7.32532 -31.5152 -7.32527 -27.9957 GPRESSAVG: 3753000 23.9759 35.8812 -31.7341 36.0514 24.8018 -7.35048 -31.2397 -7.28826 -27.8503 TIMING: 3753000 CPU: 9818.12, 0.00257975/step Wall: 9818.12, 0.00257975/step, 4.47658 hours remaining, 204.929688 MB of memory in use. ENERGY: 3753000 637.1722 1892.6255 1825.9702 106.6256 -212963.8796 18275.5715 0.0000 0.0000 34718.6936 -155507.2211 300.5624 -190225.9146 -155414.1305 300.3273 41.3622 73.3906 563260.0945 6.9579 6.9758 PRESSURE: 3754000 -103.734 177.861 62.2069 177.862 48.4433 -179.214 62.2062 -179.213 -336.397 GPRESSURE: 3754000 -84.6142 96.1746 -1.11461 206.024 34.9947 -198.561 21.0061 -153.724 -245.812 PRESSAVG: 3754000 -19.3581 26.2296 10.931 26.2296 50.069 19.9532 10.931 19.9532 -14.8541 GPRESSAVG: 3754000 -19.3909 25.9836 11.7348 26.465 50.1572 19.8262 10.3179 20.3688 -14.9368 TIMING: 3754000 CPU: 9820.69, 0.00256559/step Wall: 9820.69, 0.00256559/step, 4.4513 hours remaining, 205.171875 MB of memory in use. ENERGY: 3754000 680.5593 1883.2691 1855.2385 111.5855 -212968.4335 18054.5738 0.0000 0.0000 34487.0916 -155896.1158 298.5574 -190383.2073 -155797.2838 299.5592 -130.5627 -98.4773 561837.3439 5.2856 5.2765 PRESSURE: 3755000 146.069 -129.399 87.1324 -129.399 314.425 -53.2203 87.1323 -53.2217 168.621 GPRESSURE: 3755000 212.726 -77.482 75.4677 -176.518 262.445 -24.653 160.357 -66.9002 255.722 PRESSAVG: 3755000 -8.28542 4.29771 7.50494 4.2977 43.1882 0.772833 7.50495 0.772838 -26.3148 GPRESSAVG: 3755000 -8.36944 4.17001 7.02263 3.6552 43.103 0.624186 8.05404 1.00585 -26.3195 TIMING: 3755000 CPU: 9823.26, 0.00257518/step Wall: 9823.26, 0.00257518/step, 4.46721 hours remaining, 205.171875 MB of memory in use. ENERGY: 3755000 613.2860 1876.8447 1816.7174 104.8550 -213461.8681 18609.9988 0.0000 0.0000 34532.8697 -155907.2966 298.9537 -190440.1663 -155814.1505 299.0634 209.7051 243.6309 562085.7563 2.8626 2.8047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3755000 WRITING COORDINATES TO RESTART FILE AT STEP 3755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3756000 47.8938 10.8246 44.8947 10.8239 66.777 -19.7189 44.8944 -19.7195 195.525 GPRESSURE: 3756000 99.0894 -51.1404 -28.2176 65.7457 118.09 -96.5492 51.5192 13.2403 192.362 PRESSAVG: 3756000 21.574 -4.23184 -0.856031 -4.23186 -2.67355 0.817577 -0.855967 0.817594 -21.8609 GPRESSAVG: 3756000 21.4397 -4.57463 -0.60875 -3.5074 -2.57276 0.770173 -1.17224 0.752257 -21.8443 TIMING: 3756000 CPU: 9825.92, 0.0026519/step Wall: 9825.92, 0.0026519/step, 4.59957 hours remaining, 205.171875 MB of memory in use. ENERGY: 3756000 645.2863 1882.7765 1837.3176 120.2247 -213146.3003 18476.5352 0.0000 0.0000 34461.4773 -155722.6827 298.3357 -190184.1600 -155632.7426 299.5125 103.3986 136.5138 563096.8071 -0.9868 -0.9924 LDB: ============= START OF LOAD BALANCING ============== 9829.94 LDB: ============== END OF LOAD BALANCING =============== 9829.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9829.94 LDB: ============= START OF LOAD BALANCING ============== 9830.19 LDB: Largest compute 5796 load 0.022449 is 18.8% of average load 0.119567 LDB: Average compute 0.001370 is 1.1% of average load 0.119567 LDB: TIME 9830.2 LOAD: AVG 0.119567 MAX 0.173273 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.387 MB LDB: TIME 9830.2 LOAD: AVG 0.119567 MAX 0.173273 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.59 MB LDB: TIME 9830.2 LOAD: AVG 0.119567 MAX 0.173273 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.59 MB LDB: ============== END OF LOAD BALANCING =============== 9830.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9830.21 PRESSURE: 3757000 -44.1092 76.6898 42.7684 76.6904 309.512 -47.7008 42.7672 -47.7019 20.9065 GPRESSURE: 3757000 -53.6515 114.701 49.5664 5.15388 433.627 9.24106 136.986 -62.0461 2.02493 PRESSAVG: 3757000 10.0102 1.58803 3.46272 1.58808 35.8807 -20.2837 3.46273 -20.2837 -32.242 GPRESSAVG: 3757000 10.0505 2.06158 3.35769 1.2321 35.8188 -19.8084 3.43759 -20.5647 -32.3379 TIMING: 3757000 CPU: 9828.5, 0.00258023/step Wall: 9828.5, 0.00258023/step, 4.47454 hours remaining, 207.281250 MB of memory in use. ENERGY: 3757000 640.8229 1886.1728 1817.3882 98.7839 -212854.3252 18178.1491 0.0000 0.0000 34586.0970 -155646.9112 299.4145 -190233.0083 -155551.2325 299.0137 95.4364 127.3334 562126.6677 4.5496 4.5105 PRESSURE: 3758000 173.399 -104.943 41.6016 -104.943 122.832 159.398 41.6012 159.399 93.7237 GPRESSURE: 3758000 205.561 -183.374 73.0525 -10.2915 164.189 192.525 47.5659 165.25 107.17 PRESSAVG: 3758000 13.6518 -24.5064 -5.04886 -24.5063 -13.2357 0.124393 -5.04883 0.124408 6.34841 GPRESSAVG: 3758000 13.763 -24.9711 -4.98905 -24.4153 -13.2654 -0.0204459 -5.0092 -0.143824 6.1398 TIMING: 3758000 CPU: 9831.07, 0.00256992/step Wall: 9831.07, 0.00256992/step, 4.45596 hours remaining, 207.410156 MB of memory in use. ENERGY: 3758000 645.6591 1940.0863 1810.8073 107.6419 -212925.2178 18281.3258 0.0000 0.0000 34765.8095 -155373.8880 300.9703 -190139.6975 -155275.2739 299.8929 129.9852 158.9735 561082.2816 2.2548 2.2125 PRESSURE: 3759000 -81.7365 -53.8252 52.447 -53.8265 -69.8056 -114.759 52.4466 -114.76 25.9502 GPRESSURE: 3759000 -30.8514 -65.6632 113.709 -88.0826 -32.4574 -95.2341 -86.73 -74.0052 23.9941 PRESSAVG: 3759000 22.6873 11.2738 -15.2055 11.2739 -33.7072 2.93584 -15.2055 2.93581 13.0076 GPRESSAVG: 3759000 22.4928 11.2092 -15.2509 11.2549 -33.9508 2.87962 -15.5003 3.42176 13.1908 TIMING: 3759000 CPU: 9833.63, 0.00256341/step Wall: 9833.63, 0.00256341/step, 4.44396 hours remaining, 207.621094 MB of memory in use. ENERGY: 3759000 645.8291 1905.9544 1854.2751 100.2174 -212845.9332 18210.7715 0.0000 0.0000 34353.1447 -155775.7409 297.3978 -190128.8856 -155686.3519 299.1680 -41.8640 -13.1049 562639.6533 0.6625 0.5776 PRESSURE: 3760000 -201.274 203.603 4.92103 203.602 71.0274 -91.9949 4.91949 -91.9951 -124.632 GPRESSURE: 3760000 -163.071 190.014 -20.5631 256.561 55.0349 -155.003 33.0385 -108.547 -44.3117 PRESSAVG: 3760000 -5.71724 0.496869 -9.15001 0.496874 23.772 -25.7618 -9.15001 -25.7618 -26.645 GPRESSAVG: 3760000 -5.6639 0.619364 -9.10816 0.717467 23.842 -25.6511 -9.54281 -26.0125 -26.657 TIMING: 3760000 CPU: 9836.2, 0.00257197/step Wall: 9836.2, 0.00257197/step, 4.45809 hours remaining, 207.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760000 633.2230 1894.9519 1826.9455 114.9703 -213023.8855 18026.4436 0.0000 0.0000 34441.1270 -156086.2242 298.1595 -190527.3512 -155997.9623 298.2212 -84.9593 -50.7825 561297.2075 -2.8634 -2.8263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3760000 WRITING COORDINATES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9840.24 LDB: ============== END OF LOAD BALANCING =============== 9840.24 LDB: =============== DONE WITH MIGRATION ================ 9840.24 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9840.5 LDB: Largest compute 5785 load 0.022433 is 18.8% of average load 0.119451 LDB: Average compute 0.001373 is 1.1% of average load 0.119451 LDB: TIME 9840.5 LOAD: AVG 0.119451 MAX 0.169951 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 9840.5 LOAD: AVG 0.119451 MAX 0.169951 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.27 MB LDB: TIME 9840.5 LOAD: AVG 0.119451 MAX 0.169951 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9840.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9840.51 PRESSURE: 3761000 -86.5222 -16.3089 91.7364 -16.3086 -114.318 -47.7485 91.7369 -47.7463 -107.485 GPRESSURE: 3761000 -74.6839 5.84884 94.0625 -38.5537 -23.7395 -57.2502 0.0517464 43.3036 -95.9957 PRESSAVG: 3761000 3.76761 10.7713 7.64128 10.7713 32.3668 -47.6362 7.64128 -47.6362 -17.9488 GPRESSAVG: 3761000 3.65078 11.1496 7.30874 10.2407 32.5959 -47.4689 8.16307 -47.5955 -17.9766 TIMING: 3761000 CPU: 9838.8, 0.00259943/step Wall: 9838.8, 0.00259943/step, 4.50496 hours remaining, 206.683594 MB of memory in use. ENERGY: 3761000 583.5747 1865.1545 1827.9611 100.3745 -212750.2261 18004.4351 0.0000 0.0000 34513.0196 -155855.7065 298.7819 -190368.7262 -155755.6569 298.5013 -102.7749 -64.8063 563202.7273 6.0619 6.0900 PRESSURE: 3762000 -156.321 38.2156 64.4118 38.2164 -206.685 152.929 64.4121 152.93 -197.659 GPRESSURE: 3762000 -123.179 9.99147 57.7704 -46.0268 -215.866 96.7348 23.3466 182.133 -127.731 PRESSAVG: 3762000 30.4083 26.6259 20.5366 26.6259 -5.86151 -4.40958 20.5366 -4.40962 -23.3485 GPRESSAVG: 3762000 30.6622 26.4858 20.6179 26.9408 -6.10665 -4.77621 20.3573 -4.16967 -23.1644 TIMING: 3762000 CPU: 9841.37, 0.00256563/step Wall: 9841.37, 0.00256563/step, 4.44566 hours remaining, 206.789062 MB of memory in use. ENERGY: 3762000 654.7953 1890.7199 1823.2038 118.9648 -212900.0135 17967.9533 0.0000 0.0000 34355.1973 -156089.1792 297.4156 -190444.3765 -155989.9522 298.1960 -186.8885 -155.5916 562693.9440 0.3994 0.4637 PRESSURE: 3763000 -241.131 0.463933 -84.5355 0.462929 -254.836 -2.79748 -84.536 -2.79661 23.8009 GPRESSURE: 3763000 -248.092 -30.6993 -60.7825 54.2778 -160.078 59.0571 25.4058 39.1586 39.6023 PRESSAVG: 3763000 -1.03797 -1.13535 14.3187 -1.13536 -35.3628 8.74184 14.3188 8.74185 27.7498 GPRESSAVG: 3763000 -1.23171 -1.15161 14.0756 -0.931759 -34.9267 8.97076 14.239 8.59998 27.4036 TIMING: 3763000 CPU: 9843.94, 0.00257252/step Wall: 9843.94, 0.00257252/step, 4.45689 hours remaining, 206.789062 MB of memory in use. ENERGY: 3763000 647.1259 1859.4449 1844.3456 112.1565 -212597.2338 17762.3213 0.0000 0.0000 34364.4803 -156007.3594 297.4959 -190371.8397 -155918.2279 298.5445 -157.3888 -122.8557 561628.3347 -2.8837 -2.9183 PRESSURE: 3764000 -176.778 -157.923 37.2492 -157.923 -59.2443 96.1924 37.2488 96.1922 -83.5576 GPRESSURE: 3764000 -189.882 -118.263 98.1918 -140.502 -17.7921 48.5175 -4.36681 64.1147 -21.1195 PRESSAVG: 3764000 14.3576 -19.4222 -6.72505 -19.4222 -27.5182 -5.21957 -6.72502 -5.21957 -2.78874 GPRESSAVG: 3764000 13.914 -19.3619 -6.31082 -19.2121 -27.3937 -5.41712 -6.54579 -5.2532 -2.45908 TIMING: 3764000 CPU: 9846.5, 0.00256544/step Wall: 9846.5, 0.00256544/step, 4.4439 hours remaining, 206.789062 MB of memory in use. ENERGY: 3764000 626.9313 1911.2299 1844.8626 97.0057 -212765.8087 17901.6672 0.0000 0.0000 34458.8923 -155925.2197 298.3133 -190384.1120 -155828.0301 298.4145 -106.5266 -76.2646 562555.2542 -5.3165 -5.3129 LDB: ============= START OF LOAD BALANCING ============== 9850.52 LDB: ============== END OF LOAD BALANCING =============== 9850.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9850.53 LDB: ============= START OF LOAD BALANCING ============== 9850.78 LDB: Largest compute 5796 load 0.023249 is 19.5% of average load 0.119525 LDB: Average compute 0.001373 is 1.1% of average load 0.119525 LDB: TIME 9850.79 LOAD: AVG 0.119525 MAX 0.174506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.355 MB LDB: TIME 9850.79 LOAD: AVG 0.119525 MAX 0.174506 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.379 MB LDB: TIME 9850.79 LOAD: AVG 0.119525 MAX 0.174506 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9850.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9850.79 PRESSURE: 3765000 55.2735 37.7987 -32.6498 37.7986 -207.345 -91.6021 -32.6494 -91.6015 -51.6047 GPRESSURE: 3765000 99.4144 82.7252 2.0614 30.4437 -140.114 -111.918 -96.7694 -56.5697 -56.7217 PRESSAVG: 3765000 36.447 0.291249 -7.76137 0.291237 -48.0886 -16.5017 -7.76141 -16.5017 21.0833 GPRESSAVG: 3765000 36.8633 0.34366 -7.99444 0.0475469 -48.3396 -16.3843 -7.40074 -16.2809 20.8358 TIMING: 3765000 CPU: 9849.1, 0.00259175/step Wall: 9849.1, 0.00259175/step, 4.48877 hours remaining, 205.613281 MB of memory in use. ENERGY: 3765000 646.5438 1853.1665 1862.3351 108.0931 -212906.2765 18167.1052 0.0000 0.0000 34336.0808 -155932.9519 297.2501 -190269.0328 -155832.9626 298.4234 -67.8919 -32.4738 561903.4210 3.1473 3.1198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3765000 WRITING COORDINATES TO RESTART FILE AT STEP 3765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3766000 -12.4303 -72.4831 144.086 -72.484 -294.326 100.601 144.086 100.6 -172.055 GPRESSURE: 3766000 33.9287 -78.2096 147.009 -64.1485 -293.142 13.9142 92.7145 87.2988 -126.548 PRESSAVG: 3766000 22.0933 -2.41289 -24.8069 -2.41293 -9.44983 -17.6791 -24.8069 -17.6791 -28.489 GPRESSAVG: 3766000 22.1419 -2.47292 -24.427 -2.54081 -9.57021 -17.6668 -25.2661 -17.7118 -28.4342 TIMING: 3766000 CPU: 9853.05, 0.00395463/step Wall: 9853.05, 0.00395463/step, 6.8481 hours remaining, 206.019531 MB of memory in use. ENERGY: 3766000 647.6045 1869.2733 1837.7358 113.8761 -212962.4816 17964.8617 0.0000 0.0000 34922.9495 -155606.1806 302.3307 -190529.1301 -155509.0546 298.7833 -159.6036 -128.5874 561436.2551 -5.2819 -5.2875 PRESSURE: 3767000 15.2828 -60.5339 -61.1804 -60.5332 -149.405 170.645 -61.179 170.645 68.6453 GPRESSURE: 3767000 99.1611 -60.6482 -14.9883 -64.4189 -97.1695 82.4585 -128.745 186.456 19.71 PRESSAVG: 3767000 1.0347 -15.5751 -17.7634 -15.5751 21.4838 -13.8403 -17.7634 -13.8403 -6.71952 GPRESSAVG: 3767000 0.904007 -15.9966 -17.7157 -14.9224 21.6266 -13.8544 -18.1197 -13.8106 -6.69017 TIMING: 3767000 CPU: 9855.61, 0.00256138/step Wall: 9855.61, 0.00256138/step, 4.43474 hours remaining, 206.222656 MB of memory in use. ENERGY: 3767000 613.2767 1934.1931 1841.8822 113.8280 -212588.2172 17921.2915 0.0000 0.0000 34364.2084 -155799.5373 297.4936 -190163.7456 -155700.7801 299.6863 -21.8258 7.2339 561776.1040 5.2663 5.2801 PRESSURE: 3768000 -318.363 37.227 -46.9712 37.2275 -192.223 -124.324 -46.9712 -124.324 6.54179 GPRESSURE: 3768000 -252.495 51.2754 -42.1766 52.8826 -193.125 -104.195 -56.9947 -166.076 45.0833 PRESSAVG: 3768000 41.1051 -8.86043 -4.35546 -8.86043 -60.6559 -13.6981 -4.35549 -13.6981 29.3799 GPRESSAVG: 3768000 40.893 -8.31569 -4.39378 -9.51489 -60.523 -13.6703 -3.8124 -13.9414 29.4364 TIMING: 3768000 CPU: 9858.18, 0.00256899/step Wall: 9858.18, 0.00256899/step, 4.44721 hours remaining, 206.222656 MB of memory in use. ENERGY: 3768000 627.6078 1893.7807 1872.1317 105.9710 -212871.6494 18026.0292 0.0000 0.0000 34755.4288 -155590.7003 300.8804 -190346.1290 -155490.7430 299.9389 -168.0147 -133.5121 563141.2364 3.2764 3.2688 LDB: ============= START OF LOAD BALANCING ============== 9862.2 LDB: ============== END OF LOAD BALANCING =============== 9862.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9862.2 LDB: ============= START OF LOAD BALANCING ============== 9862.46 LDB: Largest compute 5796 load 0.022185 is 18.6% of average load 0.119496 LDB: Average compute 0.001368 is 1.1% of average load 0.119496 LDB: TIME 9862.46 LOAD: AVG 0.119496 MAX 0.172424 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 9862.46 LOAD: AVG 0.119496 MAX 0.172424 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.117 MB LDB: TIME 9862.46 LOAD: AVG 0.119496 MAX 0.172424 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.117 MB LDB: ============== END OF LOAD BALANCING =============== 9862.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9862.47 PRESSURE: 3769000 -143.052 133.299 154.608 133.299 107.835 102.655 154.608 102.655 -104.531 GPRESSURE: 3769000 -67.9287 162.287 153.86 115.285 151.567 126.288 137.79 92.6332 -121.761 PRESSAVG: 3769000 -3.76637 38.1508 9.72677 38.1508 -4.58865 31.9352 9.72677 31.9352 23.8415 GPRESSAVG: 3769000 -3.78606 37.6389 9.61926 38.33 -4.75686 31.654 10.0768 31.9082 23.761 TIMING: 3769000 CPU: 9860.76, 0.00257911/step Wall: 9860.76, 0.00257911/step, 4.46401 hours remaining, 204.687500 MB of memory in use. ENERGY: 3769000 659.7732 1900.9739 1836.7784 106.9965 -212061.4219 17895.3837 0.0000 0.0000 34548.2560 -155113.2601 299.0869 -189661.5161 -155017.1294 300.0779 -46.5829 -12.7073 563247.2558 5.1621 5.0727 PRESSURE: 3770000 206.756 113.819 -54.2538 113.818 -57.6187 -144.125 -54.2536 -144.125 85.2683 GPRESSURE: 3770000 290.367 138.945 -66.1463 135.373 -68.9232 -192.815 -56.4423 -104.599 117.08 PRESSAVG: 3770000 9.76478 10.7335 -19.1569 10.7335 35.0779 2.21096 -19.1569 2.21095 -31.47 GPRESSAVG: 3770000 9.73209 10.8296 -19.2904 10.7393 35.0086 2.43934 -19.2147 2.47914 -31.421 TIMING: 3770000 CPU: 9863.33, 0.00256836/step Wall: 9863.33, 0.00256836/step, 4.44469 hours remaining, 204.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770000 625.6036 1847.9928 1809.5553 89.6386 -212606.8714 18262.0057 0.0000 0.0000 34528.1960 -155443.8796 298.9132 -189972.0755 -155355.7226 300.6413 78.1352 112.8411 562655.0098 4.4575 4.4399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3770000 WRITING COORDINATES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3771000 89.9437 -195.415 117.644 -195.416 -45.3299 61.1136 117.644 61.1134 -352.329 GPRESSURE: 3771000 104.237 -179.573 120.052 -153.768 -7.92205 154.896 118.143 34.2408 -300.886 PRESSAVG: 3771000 -26.1718 -15.9619 15.3845 -15.9619 14.0088 23.1355 15.3845 23.1355 22.8279 GPRESSAVG: 3771000 -25.8245 -16.3596 15.5236 -15.5768 14.013 23.0482 15.2695 22.9085 22.5135 TIMING: 3771000 CPU: 9865.97, 0.00264449/step Wall: 9865.97, 0.00264449/step, 4.5757 hours remaining, 204.687500 MB of memory in use. ENERGY: 3771000 632.2870 1875.3320 1848.2787 123.0116 -212747.6022 17997.6083 0.0000 0.0000 34450.7005 -155820.3842 298.2424 -190271.0847 -155727.0641 300.0156 -102.5717 -68.1905 560947.8841 3.5549 3.5673 PRESSURE: 3772000 299.689 -87.9315 -18.6934 -87.9298 257.733 192.729 -18.6922 192.729 -15.3884 GPRESSURE: 3772000 334.939 -156.771 -98.5865 12.9013 271.049 146.888 0.165289 201.962 31.6391 PRESSAVG: 3772000 -13.4912 -12.0547 4.4802 -12.0547 16.2598 -32.2811 4.48018 -32.2812 -4.72529 GPRESSAVG: 3772000 -13.6506 -11.8983 4.33145 -12.3133 16.119 -31.6892 4.16847 -32.1349 -4.45465 TIMING: 3772000 CPU: 9868.54, 0.00256713/step Wall: 9868.54, 0.00256713/step, 4.44113 hours remaining, 204.687500 MB of memory in use. ENERGY: 3772000 631.1039 1879.7288 1795.2573 109.4066 -213295.2262 18323.6163 0.0000 0.0000 34829.5613 -155726.5520 301.5222 -190556.1133 -155635.7439 299.5085 180.6777 212.5425 561472.9728 -0.6522 -0.6621 LDB: ============= START OF LOAD BALANCING ============== 9872.56 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9872.56 LDB: =============== DONE WITH MIGRATION ================ 9872.56 LDB: ============= START OF LOAD BALANCING ============== 9872.82 LDB: Largest compute 5785 load 0.021867 is 18.3% of average load 0.119502 LDB: Average compute 0.001363 is 1.1% of average load 0.119502 LDB: TIME 9872.82 LOAD: AVG 0.119502 MAX 0.174275 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.074 MB LDB: TIME 9872.82 LOAD: AVG 0.119502 MAX 0.174275 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.074 MB LDB: TIME 9872.82 LOAD: AVG 0.119502 MAX 0.174275 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.074 MB LDB: ============== END OF LOAD BALANCING =============== 9872.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9872.83 PRESSURE: 3773000 -116.424 -31.9929 233.678 -31.9938 -105.871 -9.02297 233.679 -9.0243 -107.682 GPRESSURE: 3773000 -85.5638 17.6209 181.953 -85.5021 -115.805 -56.0496 289.949 -5.63095 -25.9015 PRESSAVG: 3773000 -16.0695 -3.75209 -20.0936 -3.75204 -11.2464 14.7089 -20.0936 14.7089 31.8683 GPRESSAVG: 3773000 -16.0755 -3.33692 -19.9105 -3.5781 -11.1383 14.1222 -19.822 14.8022 31.7175 TIMING: 3773000 CPU: 9871.12, 0.00258034/step Wall: 9871.12, 0.00258034/step, 4.46326 hours remaining, 205.101562 MB of memory in use. ENERGY: 3773000 675.2783 1881.4822 1845.0761 118.5442 -212888.8230 18020.9013 0.0000 0.0000 34417.2975 -155930.2435 297.9532 -190347.5409 -155838.4970 299.3461 -109.9924 -75.7566 561764.3899 1.5175 1.5012 PRESSURE: 3774000 -262.143 83.7825 -213.78 83.7811 -61.5817 137.282 -213.78 137.281 -221.745 GPRESSURE: 3774000 -225.804 110.577 -194.457 30.5454 -16.2408 44.983 -215.065 96.5405 -208.454 PRESSAVG: 3774000 -12.0291 10.2497 1.65322 10.2496 2.57949 4.42365 1.65325 4.42371 10.9022 GPRESSAVG: 3774000 -11.9955 9.81546 1.49648 10.4634 2.43625 4.25506 1.37668 4.24046 11.073 TIMING: 3774000 CPU: 9873.69, 0.00257168/step Wall: 9873.69, 0.00257168/step, 4.44757 hours remaining, 205.300781 MB of memory in use. ENERGY: 3774000 628.3006 1817.9862 1841.1515 98.1745 -213011.7389 18040.0431 0.0000 0.0000 34447.0508 -156139.0323 298.2108 -190586.0830 -156042.0231 298.4980 -181.8233 -150.1663 563892.9259 0.4842 0.5046 PRESSURE: 3775000 -35.3977 69.9476 52.3309 69.9481 201.507 22.0119 52.3305 22.0114 172.298 GPRESSURE: 3775000 -9.13673 20.2803 81.0538 123.049 280.466 6.92191 58.7517 58.6971 158.725 PRESSAVG: 3775000 -31.0472 -9.23173 2.35854 -9.23176 25.6504 4.58246 2.35857 4.58248 7.1464 GPRESSAVG: 3775000 -30.9897 -9.15544 2.09308 -9.06065 25.747 4.84428 2.77688 4.72635 6.94794 TIMING: 3775000 CPU: 9876.26, 0.00256485/step Wall: 9876.26, 0.00256485/step, 4.43505 hours remaining, 205.300781 MB of memory in use. ENERGY: 3775000 633.0509 1945.3287 1826.0306 106.7613 -213065.5873 18218.8746 0.0000 0.0000 34362.5218 -155973.0193 297.4790 -190335.5411 -155881.9009 298.7421 112.8025 143.3512 561477.8707 0.5832 0.5684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3775000 WRITING COORDINATES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3776000 -49.7673 -39.9448 -118.243 -39.9451 3.34747 182.535 -118.244 182.534 -313.286 GPRESSURE: 3776000 -28.9735 -75.9793 40.7726 9.57505 8.10607 160.635 -122.803 180.854 -240.763 PRESSAVG: 3776000 10.1507 -28.8679 27.0456 -28.8679 18.0554 8.76375 27.0456 8.76377 -3.43084 GPRESSAVG: 3776000 10.1931 -28.3525 27.543 -28.9887 17.9055 8.69393 26.5628 8.64748 -3.25804 TIMING: 3776000 CPU: 9878.84, 0.00258633/step Wall: 9878.84, 0.00258633/step, 4.47148 hours remaining, 205.300781 MB of memory in use. ENERGY: 3776000 650.5137 1847.4707 1842.5618 114.1003 -213259.6743 18241.2163 0.0000 0.0000 34610.8329 -155952.9786 299.6286 -190563.8115 -155854.7526 298.8275 -119.9019 -87.2102 561558.2510 8.2584 8.2802 LDB: ============= START OF LOAD BALANCING ============== 9882.87 LDB: ============== END OF LOAD BALANCING =============== 9882.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9882.87 LDB: ============= START OF LOAD BALANCING ============== 9883.12 LDB: Largest compute 5785 load 0.022787 is 19.1% of average load 0.119478 LDB: Average compute 0.001367 is 1.1% of average load 0.119478 LDB: TIME 9883.13 LOAD: AVG 0.119478 MAX 0.175968 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.184 MB LDB: TIME 9883.13 LOAD: AVG 0.119478 MAX 0.175968 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.387 MB LDB: TIME 9883.13 LOAD: AVG 0.119478 MAX 0.175968 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9883.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9883.13 PRESSURE: 3777000 217.208 66.1201 -30.0253 66.1206 -214.294 12.8627 -30.0258 12.8658 5.49484 GPRESSURE: 3777000 284.531 92.6083 1.81466 39.4724 -181.427 -63.2852 -17.129 77.3757 5.41535 PRESSAVG: 3777000 18.0755 48.9673 14.5235 48.9673 -19.8499 -3.94339 14.5235 -3.94339 -0.294807 GPRESSAVG: 3777000 18.0179 49.0556 14.459 48.9448 -19.5778 -3.90123 14.2854 -3.68789 -0.496989 TIMING: 3777000 CPU: 9881.43, 0.00258648/step Wall: 9881.43, 0.00258648/step, 4.47102 hours remaining, 205.617188 MB of memory in use. ENERGY: 3777000 635.7573 1907.4194 1833.5413 109.3408 -213272.4391 18376.5041 0.0000 0.0000 34492.9562 -155916.9200 298.6082 -190409.8762 -155829.9289 298.9931 2.8030 36.1731 563151.5929 -0.6897 -0.6856 PRESSURE: 3778000 17.0856 -260.469 -219.233 -260.468 -249.525 -37.1786 -219.232 -37.1794 -110.523 GPRESSURE: 3778000 21.0463 -173.433 -217.226 -206.958 -157.857 -114.952 -238.464 -26.8614 -103.151 PRESSAVG: 3778000 19.2511 -9.06978 14.1906 -9.06979 1.8936 -55.9433 14.1906 -55.9434 -4.74859 GPRESSAVG: 3778000 19.3381 -9.35632 13.6 -8.6224 1.50648 -56.3224 15.1491 -55.904 -4.51953 TIMING: 3778000 CPU: 9883.99, 0.00256562/step Wall: 9883.99, 0.00256562/step, 4.43424 hours remaining, 205.792969 MB of memory in use. ENERGY: 3778000 669.4779 1945.3662 1835.1714 102.5260 -212964.4927 18120.1926 0.0000 0.0000 34313.8068 -155977.9517 297.0573 -190291.7585 -155883.4858 299.1336 -114.3206 -79.9870 562732.1406 5.4654 5.4417 PRESSURE: 3779000 16.7503 -12.0941 -29.4048 -12.0932 -284.971 53.14 -29.4045 53.1412 3.01714 GPRESSURE: 3779000 24.2177 13.1791 -99.521 -7.98295 -255.944 85.4125 23.9493 21.0731 67.3089 PRESSAVG: 3779000 -16.8237 8.9876 -38.9071 8.98759 -4.59503 1.79583 -38.9071 1.79585 11.3491 GPRESSAVG: 3779000 -17.151 9.3196 -38.7287 8.76485 -4.1116 1.9808 -39.5141 1.6666 11.2171 TIMING: 3779000 CPU: 9886.56, 0.0025655/step Wall: 9886.56, 0.0025655/step, 4.43333 hours remaining, 205.792969 MB of memory in use. ENERGY: 3779000 672.6969 1853.1082 1821.6101 106.6213 -212916.6581 18041.2349 0.0000 0.0000 34619.5497 -155801.8370 299.7041 -190421.3867 -155703.9616 298.9265 -88.4010 -54.8058 561356.8703 -3.3566 -3.3485 PRESSURE: 3780000 -352.179 63.0355 27.9861 63.036 -3.58162 119.928 27.9866 119.928 178.094 GPRESSURE: 3780000 -294.432 22.4803 74.6347 97.597 2.35701 114.201 -12.2531 119.365 200.119 PRESSAVG: 3780000 21.097 -7.97876 -7.2056 -7.97877 -7.46996 42.5806 -7.20563 42.5807 3.69994 GPRESSAVG: 3780000 21.7016 -8.36583 -7.04981 -8.20503 -8.08733 42.3062 -7.09694 42.7211 3.59165 TIMING: 3780000 CPU: 9889.13, 0.00256647/step Wall: 9889.13, 0.00256647/step, 4.43429 hours remaining, 205.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780000 665.5412 1893.2818 1823.4926 104.5456 -213186.3798 18274.4473 0.0000 0.0000 34668.3882 -155756.6831 300.1269 -190425.0713 -155655.8542 299.4067 -59.2223 -30.6521 562839.0440 5.7757 5.7353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3780000 WRITING COORDINATES TO RESTART FILE AT STEP 3780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9893.17 LDB: ============== END OF LOAD BALANCING =============== 9893.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9893.17 LDB: ============= START OF LOAD BALANCING ============== 9893.42 LDB: Largest compute 5796 load 0.021608 is 18.1% of average load 0.119523 LDB: Average compute 0.001366 is 1.1% of average load 0.119523 LDB: TIME 9893.43 LOAD: AVG 0.119523 MAX 0.17062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 9893.43 LOAD: AVG 0.119523 MAX 0.17062 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: TIME 9893.43 LOAD: AVG 0.119523 MAX 0.17062 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9893.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9893.43 PRESSURE: 3781000 -27.781 -61.9696 257.651 -61.9694 2.54643 -38.0124 257.651 -38.0131 -203.549 GPRESSURE: 3781000 14.3471 -87.5492 203.203 -25.7469 68.02 12.4924 278.922 35.9445 -212.392 PRESSAVG: 3781000 -29.21 12.1352 4.61642 12.1353 45.3044 2.06448 4.61644 2.06449 -14.9414 GPRESSAVG: 3781000 -29.5346 12.0912 4.6568 12.2949 45.5556 2.32877 4.66749 2.07644 -14.7154 TIMING: 3781000 CPU: 9891.73, 0.00259936/step Wall: 9891.73, 0.00259936/step, 4.4904 hours remaining, 207.222656 MB of memory in use. ENERGY: 3781000 667.1132 1868.7773 1804.0132 97.4736 -212703.2749 18018.2648 0.0000 0.0000 34291.2585 -155956.3744 296.8621 -190247.6330 -155863.0040 298.8327 -76.2612 -43.3415 561270.5896 0.3844 0.4352 PRESSURE: 3782000 -298.569 -74.6637 -208.901 -74.6637 -396.927 -49.4161 -208.899 -49.4168 53.5225 GPRESSURE: 3782000 -214.919 27.1129 -195.57 -142.391 -328.129 -73.4612 -179.021 -13.8546 8.78953 PRESSAVG: 3782000 -7.24349 -20.0974 15.4426 -20.0974 16.1596 3.22671 15.4426 3.22669 7.53972 GPRESSAVG: 3782000 -7.17269 -19.9208 15.192 -20.3113 16.2922 3.10087 15.7154 2.74942 7.19025 TIMING: 3782000 CPU: 9894.29, 0.00255962/step Wall: 9894.29, 0.00255962/step, 4.42103 hours remaining, 207.292969 MB of memory in use. ENERGY: 3782000 665.7128 1910.6551 1802.9606 101.4066 -212436.1004 17806.8576 0.0000 0.0000 34422.3911 -155726.1166 297.9973 -190148.5078 -155631.4637 298.3364 -213.9912 -178.0861 563919.7743 5.4853 5.4366 PRESSURE: 3783000 138.267 77.1685 60.7399 77.1672 -177.455 -146.789 60.7383 -146.789 34.305 GPRESSURE: 3783000 178.494 95.0104 127.158 91.722 -150.019 -202.566 40.2074 -159.148 65.4126 PRESSAVG: 3783000 12.0598 0.121865 3.44424 0.121831 -26.6548 -13.6413 3.44425 -13.6413 11.1809 GPRESSAVG: 3783000 11.7236 0.166066 3.29818 -0.00957985 -26.6156 -13.5538 3.22742 -13.6668 11.3407 TIMING: 3783000 CPU: 9896.84, 0.00255701/step Wall: 9896.84, 0.00255701/step, 4.41582 hours remaining, 207.292969 MB of memory in use. ENERGY: 3783000 671.4785 1838.8506 1835.0121 104.7606 -213015.8128 18283.0630 0.0000 0.0000 34617.3410 -155665.3070 299.6850 -190282.6481 -155568.0874 298.7343 -1.6278 31.2960 562653.1419 -1.1380 -1.1838 PRESSURE: 3784000 65.1743 34.3477 -67.7598 34.3471 -62.4727 -33.9961 -67.7595 -33.9952 54.297 GPRESSURE: 3784000 90.9104 30.1633 -78.1968 41.0013 -44.2212 -70.4467 -56.8945 -14.6841 108.306 PRESSAVG: 3784000 21.8694 -38.3753 13.0521 -38.3752 -27.646 -18.6939 13.0522 -18.6939 17.3193 GPRESSAVG: 3784000 21.9218 -38.4852 13.5141 -38.5663 -27.6159 -18.3858 12.5286 -18.3995 17.1999 TIMING: 3784000 CPU: 9899.41, 0.00256606/step Wall: 9899.41, 0.00256606/step, 4.43074 hours remaining, 207.292969 MB of memory in use. ENERGY: 3784000 618.0731 1882.8237 1834.5849 115.3617 -212667.3410 18236.8591 0.0000 0.0000 34811.1220 -155168.5163 301.3626 -189979.6383 -155070.4351 300.2909 18.9995 51.6650 562059.4704 3.8476 3.8352 LDB: ============= START OF LOAD BALANCING ============== 9903.43 LDB: ============== END OF LOAD BALANCING =============== 9903.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9903.43 LDB: ============= START OF LOAD BALANCING ============== 9903.68 LDB: Largest compute 5796 load 0.022032 is 18.4% of average load 0.119487 LDB: Average compute 0.001367 is 1.1% of average load 0.119487 LDB: TIME 9903.69 LOAD: AVG 0.119487 MAX 0.170441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.023 MB LDB: TIME 9903.69 LOAD: AVG 0.119487 MAX 0.170441 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.16 MB LDB: TIME 9903.69 LOAD: AVG 0.119487 MAX 0.170441 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9903.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9903.69 PRESSURE: 3785000 131.951 -91.5967 6.86983 -91.5961 33.7565 -50.4582 6.86877 -50.4583 121.042 GPRESSURE: 3785000 184.685 -183.271 -28.8282 -64.7116 57.6811 -33.1927 -5.30313 -140.133 145.817 PRESSAVG: 3785000 15.1339 28.8004 -7.4766 28.8004 -20.4055 -8.74449 -7.47665 -8.74453 9.36045 GPRESSAVG: 3785000 15.3047 28.6316 -7.81083 29.3484 -20.7288 -9.04471 -7.26486 -9.03298 9.30011 TIMING: 3785000 CPU: 9901.98, 0.002574/step Wall: 9901.98, 0.002574/step, 4.44372 hours remaining, 206.308594 MB of memory in use. ENERGY: 3785000 608.0620 1882.1322 1815.4634 115.8765 -212348.6898 18105.8291 0.0000 0.0000 34246.2687 -155575.0579 296.4726 -189821.3266 -155484.7578 299.8198 95.5831 129.3945 561782.6422 1.3630 1.2920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3785000 WRITING COORDINATES TO RESTART FILE AT STEP 3785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3786000 -48.9151 257.654 -43.6509 257.653 -21.1517 -27.1403 -43.6506 -27.1412 -57.4527 GPRESSURE: 3786000 -5.29397 151.221 32.5447 253.621 -11.1313 -28.1005 -18.3993 1.3339 -19.7689 PRESSAVG: 3786000 -12.1558 -33.9591 4.28731 -33.9591 -10.7236 3.96226 4.28735 3.96225 26.7279 GPRESSAVG: 3786000 -12.2512 -34.0956 4.1046 -33.8364 -10.4402 3.84603 4.32489 4.35544 26.6018 TIMING: 3786000 CPU: 9904.64, 0.00265329/step Wall: 9904.64, 0.00265329/step, 4.57987 hours remaining, 206.511719 MB of memory in use. ENERGY: 3786000 643.1295 1893.4892 1825.7826 115.1385 -212326.2145 17975.4462 0.0000 0.0000 34461.3353 -155411.8931 298.3344 -189873.2284 -155319.4828 299.7049 -42.5065 -12.0647 562818.5553 1.2828 1.3035 PRESSURE: 3787000 -223.372 -57.5567 125.517 -57.5558 4.96367 40.6553 125.518 40.6549 -100.043 GPRESSURE: 3787000 -191.884 -29.2203 54.3217 -55.5356 -0.279223 42.1585 116.553 94.1918 -41.4523 PRESSAVG: 3787000 -25.8839 -0.0392838 -5.79578 -0.0392861 6.65055 -4.5608 -5.7958 -4.56079 10.2553 GPRESSAVG: 3787000 -26.0682 -0.0156513 -5.61614 -0.248991 6.44616 -4.57377 -6.13762 -5.0435 10.5658 TIMING: 3787000 CPU: 9907.2, 0.00256306/step Wall: 9907.2, 0.00256306/step, 4.42341 hours remaining, 206.511719 MB of memory in use. ENERGY: 3787000 653.2448 1920.6467 1844.2890 110.6466 -212786.6495 18124.4002 0.0000 0.0000 34638.9527 -155494.4694 299.8721 -190133.4221 -155409.4449 299.8752 -106.1503 -77.8718 563083.6919 -2.9927 -3.0187 PRESSURE: 3788000 -275.54 19.4199 -69.1632 19.4208 -330.829 -76.4061 -69.1642 -76.4057 -436.556 GPRESSURE: 3788000 -252.241 32.3284 -69.3811 8.07906 -257.916 -31.062 -33.8127 -111.931 -433.385 PRESSAVG: 3788000 -6.49687 22.7262 -13.3497 22.7262 9.73476 39.245 -13.3497 39.245 -2.79066 GPRESSAVG: 3788000 -6.47329 22.9759 -13.4783 22.7022 9.65798 39.2219 -12.7045 39.1208 -2.65495 TIMING: 3788000 CPU: 9909.76, 0.00256558/step Wall: 9909.76, 0.00256558/step, 4.42705 hours remaining, 206.511719 MB of memory in use. ENERGY: 3788000 616.1323 1894.3504 1825.0510 103.3790 -211958.4623 17628.1194 0.0000 0.0000 34502.8162 -155388.6141 298.6935 -189891.4303 -155293.8569 299.8121 -347.6416 -314.5139 565901.4626 0.1491 0.1766 LDB: ============= START OF LOAD BALANCING ============== 9913.79 LDB: ============== END OF LOAD BALANCING =============== 9913.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9913.79 LDB: ============= START OF LOAD BALANCING ============== 9914.04 LDB: Largest compute 5785 load 0.023823 is 19.9% of average load 0.119581 LDB: Average compute 0.001369 is 1.1% of average load 0.119581 LDB: TIME 9914.05 LOAD: AVG 0.119581 MAX 0.170257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.5 MB LDB: TIME 9914.05 LOAD: AVG 0.119581 MAX 0.170257 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: TIME 9914.05 LOAD: AVG 0.119581 MAX 0.170257 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: ============== END OF LOAD BALANCING =============== 9914.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9914.05 PRESSURE: 3789000 -50.8963 23.673 133.23 23.6719 41.5251 102.387 133.23 102.387 168.56 GPRESSURE: 3789000 -35.6885 84.4235 174.223 -30.1654 82.4332 87.9926 207.96 112.365 214.798 PRESSAVG: 3789000 21.5846 19.7186 -19.0566 19.7185 19.778 -2.31064 -19.0565 -2.31065 -42.7892 GPRESSAVG: 3789000 21.6141 19.6999 -18.6388 19.6299 19.9957 -2.34271 -19.6013 -2.29315 -42.7937 TIMING: 3789000 CPU: 9912.34, 0.00257753/step Wall: 9912.34, 0.00257753/step, 4.44695 hours remaining, 205.824219 MB of memory in use. ENERGY: 3789000 631.7843 1864.1624 1829.9122 102.5483 -212927.4889 18320.7676 0.0000 0.0000 34413.1196 -155765.1945 297.9170 -190178.3141 -155670.1004 299.2856 53.0629 87.1808 562223.4289 -0.4755 -0.3946 PRESSURE: 3790000 -73.1032 -2.81798 28.9358 -2.81853 7.69899 -72.6214 28.9357 -72.6221 -287.386 GPRESSURE: 3790000 -10.8487 -33.3562 60.9153 21.0112 3.54105 -35.5553 0.342634 -64.1926 -232.851 PRESSAVG: 3790000 6.68353 -4.04921 -6.61698 -4.04921 -28.0876 -5.49031 -6.61698 -5.49031 17.1634 GPRESSAVG: 3790000 6.49414 -4.33212 -7.06736 -3.89858 -28.0242 -5.48212 -6.75752 -5.17298 17.0261 TIMING: 3790000 CPU: 9914.91, 0.00256917/step Wall: 9914.91, 0.00256917/step, 4.43182 hours remaining, 205.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790000 641.1469 1962.5571 1828.1468 103.3603 -213113.0966 18216.3289 0.0000 0.0000 34683.0536 -155678.5030 300.2539 -190361.5566 -155581.4794 299.5031 -117.5967 -80.0530 562277.0932 -1.4136 -1.5013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3790000 WRITING COORDINATES TO RESTART FILE AT STEP 3790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3791000 193.534 -0.818208 -66.9869 -0.817802 191.257 -60.9526 -66.9868 -60.9514 159.775 GPRESSURE: 3791000 198.78 -33.5006 -59.6626 13.9934 258.369 -35.5211 -63.2319 -137.683 185.151 PRESSAVG: 3791000 -1.33967 -14.4485 7.2846 -14.4485 -17.7766 -8.49065 7.28467 -8.49067 36.9311 GPRESSAVG: 3791000 -1.14139 -14.0485 7.42818 -14.8926 -17.7709 -8.93882 7.66114 -8.27151 36.8196 TIMING: 3791000 CPU: 9917.5, 0.0025846/step Wall: 9917.5, 0.0025846/step, 4.45772 hours remaining, 205.949219 MB of memory in use. ENERGY: 3791000 614.0068 1871.0349 1841.2679 99.1001 -213380.3669 18600.3346 0.0000 0.0000 34547.5910 -155807.0316 299.0811 -190354.6226 -155712.0000 299.0714 181.5219 214.1001 562665.6934 5.9383 5.9691 PRESSURE: 3792000 -433.31 94.7893 43.2793 94.7897 26.0693 -0.558086 43.278 -0.557509 -185.537 GPRESSURE: 3792000 -360.607 65.3744 18.0089 40.6583 6.19525 62.4034 48.0041 -17.5273 -137.99 PRESSAVG: 3792000 -3.79458 -3.91591 24.8365 -3.91589 -22.1454 16.5226 24.8364 16.5225 31.68 GPRESSAVG: 3792000 -4.0005 -4.43181 24.4921 -3.59719 -22.1472 16.4122 24.754 16.113 31.7539 TIMING: 3792000 CPU: 9920.07, 0.00257062/step Wall: 9920.07, 0.00257062/step, 4.4329 hours remaining, 205.949219 MB of memory in use. ENERGY: 3792000 671.0279 1906.7791 1849.0239 108.5313 -212666.3055 17947.7168 0.0000 0.0000 34722.3782 -155460.8483 300.5943 -190183.2265 -155367.0552 299.1481 -197.5925 -164.1339 562838.1866 1.9133 1.8687 LDB: ============= START OF LOAD BALANCING ============== 9924.08 LDB: ============== END OF LOAD BALANCING =============== 9924.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9924.09 LDB: ============= START OF LOAD BALANCING ============== 9924.34 LDB: Largest compute 5785 load 0.022705 is 19.0% of average load 0.119504 LDB: Average compute 0.001367 is 1.1% of average load 0.119504 LDB: TIME 9924.35 LOAD: AVG 0.119504 MAX 0.16843 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.789 MB LDB: TIME 9924.35 LOAD: AVG 0.119504 MAX 0.16843 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.789 MB LDB: TIME 9924.35 LOAD: AVG 0.119504 MAX 0.16843 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.789 MB LDB: ============== END OF LOAD BALANCING =============== 9924.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9924.35 PRESSURE: 3793000 198.195 -129.85 -129.108 -129.85 144.338 -49.5608 -129.11 -49.5609 -136.712 GPRESSURE: 3793000 215.625 -97.3738 -188.521 -61.9823 173.647 -49.5487 -91.611 -75.7305 -74.5874 PRESSAVG: 3793000 -13.7196 -2.35205 10.9834 -2.35207 -4.38133 5.40415 10.9834 5.40413 4.05523 GPRESSAVG: 3793000 -13.4141 -2.13322 11.102 -2.72502 -4.45185 6.14641 10.9489 5.36629 4.03462 TIMING: 3793000 CPU: 9922.64, 0.00257743/step Wall: 9922.64, 0.00257743/step, 4.44392 hours remaining, 207.605469 MB of memory in use. ENERGY: 3793000 642.1215 1825.8986 1843.9131 106.1462 -213043.1768 18354.2216 0.0000 0.0000 34680.2665 -155590.6092 300.2297 -190270.8757 -155499.3228 299.3783 68.6071 104.8950 563577.7257 -4.6819 -4.6104 PRESSURE: 3794000 -75.663 45.3008 24.122 45.3002 392.831 -72.7991 24.1221 -72.7996 55.4959 GPRESSURE: 3794000 -40.4048 -11.5024 37.5838 15.0127 436.816 -96.0038 -37.6954 -91.7149 87.0527 PRESSAVG: 3794000 -10.5491 -13.0875 18.4369 -13.0875 -8.2026 14.5729 18.4368 14.5729 21.2125 GPRESSAVG: 3794000 -10.3517 -13.2175 18.2756 -13.3151 -8.18198 14.5323 18.5615 15.0619 21.0751 TIMING: 3794000 CPU: 9925.21, 0.00256808/step Wall: 9925.21, 0.00256808/step, 4.42709 hours remaining, 207.605469 MB of memory in use. ENERGY: 3794000 609.7382 1915.2223 1846.2076 105.4343 -213051.8712 18357.7672 0.0000 0.0000 34726.2244 -155491.2772 300.6276 -190217.5017 -155398.8339 299.3363 124.2213 161.1547 561076.4246 0.8203 0.8471 PRESSURE: 3795000 -113.478 68.143 24.2582 68.1436 13.2976 -88.533 24.2577 -88.5323 9.46073 GPRESSURE: 3795000 -103.416 142.529 27.1166 45.381 42.9368 -129.895 60.139 -105.798 65.3604 PRESSAVG: 3795000 9.99009 -17.7639 6.00516 -17.7639 -21.5628 -30.7557 6.00518 -30.7556 24.572 GPRESSAVG: 3795000 9.55709 -17.543 5.61889 -18.008 -21.4393 -31.0293 5.7638 -30.9916 24.9236 TIMING: 3795000 CPU: 9927.78, 0.00256347/step Wall: 9927.78, 0.00256347/step, 4.41843 hours remaining, 207.605469 MB of memory in use. ENERGY: 3795000 619.6196 1868.1377 1831.1417 114.3161 -212553.7104 18014.9110 0.0000 0.0000 34655.4525 -155450.1318 300.0149 -190105.5843 -155356.9697 299.7770 -30.2398 1.6272 562697.7684 4.3331 4.3471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3795000 WRITING COORDINATES TO RESTART FILE AT STEP 3795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3796000 136.981 81.177 63.5799 81.1778 -74.5936 0.218498 63.5799 0.218145 182.714 GPRESSURE: 3796000 171.717 128.822 -22.1407 65.7905 -39.4388 -145.32 157.714 -5.19865 205.766 PRESSAVG: 3796000 19.4176 22.3707 3.50285 22.3707 -33.8606 -8.18177 3.50287 -8.18175 17.7042 GPRESSAVG: 3796000 19.8335 22.4629 4.56666 22.4307 -33.7764 -8.12728 3.60347 -7.83844 17.3821 TIMING: 3796000 CPU: 9930.36, 0.00258/step Wall: 9930.36, 0.00258/step, 4.4462 hours remaining, 207.605469 MB of memory in use. ENERGY: 3796000 652.2577 1895.3330 1815.1812 96.7079 -212684.3148 18149.6464 0.0000 0.0000 34778.8344 -155296.3541 301.0830 -190075.1886 -155200.4192 300.4535 81.7003 112.6816 561327.0164 1.0871 1.1464 LDB: ============= START OF LOAD BALANCING ============== 9934.37 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9934.38 LDB: =============== DONE WITH MIGRATION ================ 9934.38 LDB: ============= START OF LOAD BALANCING ============== 9934.63 LDB: Largest compute 5796 load 0.022637 is 18.9% of average load 0.119517 LDB: Average compute 0.001363 is 1.1% of average load 0.119517 LDB: TIME 9934.64 LOAD: AVG 0.119517 MAX 0.173653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.121 MB LDB: TIME 9934.64 LOAD: AVG 0.119517 MAX 0.173653 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.121 MB LDB: TIME 9934.64 LOAD: AVG 0.119517 MAX 0.173653 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.121 MB LDB: ============== END OF LOAD BALANCING =============== 9934.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9934.65 PRESSURE: 3797000 29.0179 -173.088 42.2707 -173.088 -130.384 -105.978 42.2695 -105.978 138.925 GPRESSURE: 3797000 55.2808 -85.7714 42.9062 -243.729 -76.9848 -72.3395 60.285 -144.416 150.784 PRESSAVG: 3797000 55.2919 -0.404169 1.37559 -0.404176 -20.2539 -34.1001 1.37559 -34.1001 -14.1171 GPRESSAVG: 3797000 55.2598 -0.549145 0.914242 -0.306062 -20.517 -33.9793 1.7222 -34.5266 -13.8538 TIMING: 3797000 CPU: 9932.94, 0.00258238/step Wall: 9932.94, 0.00258238/step, 4.44959 hours remaining, 205.863281 MB of memory in use. ENERGY: 3797000 639.4640 1855.6169 1852.0113 97.6565 -212687.4929 18218.6657 0.0000 0.0000 34948.4339 -155075.6446 302.5513 -190024.0785 -154979.4241 300.7641 12.5194 43.0268 563594.4904 6.9736 6.9630 PRESSURE: 3798000 102.023 69.7351 -60.5735 69.7355 203.473 14.8926 -60.5733 14.8915 336.909 GPRESSURE: 3798000 106.855 89.7081 -108.761 64.6462 235.168 46.1213 81.5004 -37.857 389.596 PRESSAVG: 3798000 12.3496 -2.3524 8.29686 -2.3524 -18.5709 -31.7797 8.29687 -31.7796 4.8466 GPRESSAVG: 3798000 12.2108 -1.96858 8.31661 -2.30963 -18.561 -32.1853 8.18984 -31.1024 4.71433 TIMING: 3798000 CPU: 9935.51, 0.00257047/step Wall: 9935.51, 0.00257047/step, 4.42836 hours remaining, 206.007812 MB of memory in use. ENERGY: 3798000 661.1273 1919.2353 1812.6713 110.4615 -212575.8624 18349.9001 0.0000 0.0000 34755.3622 -154967.1047 300.8798 -189722.4669 -154889.2062 300.9740 214.1348 243.8728 561745.0306 -0.4582 -0.5453 PRESSURE: 3799000 -175.383 88.1246 -73.7142 88.1231 103.115 154.613 -73.7137 154.613 -164.462 GPRESSURE: 3799000 -150.451 109.956 -84.3289 106.404 110.059 138.122 -15.0923 175.414 -108.905 PRESSAVG: 3799000 -23.3136 0.304066 0.494376 0.304066 46.1621 0.293808 0.494379 0.29381 -6.54814 GPRESSAVG: 3799000 -23.0834 -0.152875 0.536703 0.295751 46.0729 0.722396 0.389124 -0.0638126 -6.74958 TIMING: 3799000 CPU: 9938.07, 0.00256433/step Wall: 9938.07, 0.00256433/step, 4.41705 hours remaining, 206.277344 MB of memory in use. ENERGY: 3799000 616.9095 1908.7092 1832.8766 102.6493 -212322.0057 17894.1037 0.0000 0.0000 34752.0313 -155214.7261 300.8510 -189966.7574 -155118.9219 301.1733 -78.9102 -49.7658 563147.9181 5.4335 5.4133 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3800000 WRITING COORDINATES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3800000 204.727 248.742 18.8853 248.741 156.954 -85.1228 18.8861 -85.1242 172.896 GPRESSURE: 3800000 235.276 204.157 61.6341 291.655 214.315 -84.3623 -28.4032 -63.3921 192.098 PRESSAVG: 3800000 32.6452 14.827 36.2073 14.8269 46.1685 2.49875 36.2073 2.49872 -62.513 GPRESSAVG: 3800000 32.3534 14.7771 36.5419 14.9565 46.0909 2.59855 35.9767 2.49884 -62.337 TIMING: 3800000 CPU: 9940.76, 0.00269215/step Wall: 9940.76, 0.00269215/step, 4.63648 hours remaining, 206.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800000 635.8350 1886.1418 1851.4402 109.2295 -212946.0890 18376.3148 0.0000 0.0000 34638.0246 -155449.1032 299.8640 -190087.1277 -155353.1224 300.3155 178.1924 213.8962 561452.6844 5.4335 5.3691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800000 LDB: ============= START OF LOAD BALANCING ============== 9944.78 LDB: ============== END OF LOAD BALANCING =============== 9944.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9944.79 LDB: ============= START OF LOAD BALANCING ============== 9945.04 LDB: Largest compute 5796 load 0.022705 is 19.0% of average load 0.119501 LDB: Average compute 0.001365 is 1.1% of average load 0.119501 LDB: TIME 9945.05 LOAD: AVG 0.119501 MAX 0.17455 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 9945.05 LOAD: AVG 0.119501 MAX 0.17455 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.176 MB LDB: TIME 9945.05 LOAD: AVG 0.119501 MAX 0.17455 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.176 MB LDB: ============== END OF LOAD BALANCING =============== 9945.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9945.05 PRESSURE: 3801000 54.3834 -10.6102 -142.361 -10.61 -39.1027 -59.3983 -142.361 -59.4001 10.0231 GPRESSURE: 3801000 89.2349 -64.7303 -28.3474 -20.3345 21.946 -18.1283 -101.751 -210.37 11.9861 PRESSAVG: 3801000 -17.5868 0.988098 -4.25 0.988104 18.5896 -3.81044 -4.25001 -3.81043 -9.97291 GPRESSAVG: 3801000 -17.4501 1.22511 -4.39094 0.995327 18.5663 -3.87559 -4.43222 -3.88042 -10.1787 TIMING: 3801000 CPU: 9943.34, 0.00257902/step Wall: 9943.34, 0.00257902/step, 4.44093 hours remaining, 204.078125 MB of memory in use. ENERGY: 3801000 645.4163 1904.1152 1851.5423 105.3000 -212635.2008 18135.1042 0.0000 0.0000 34519.9957 -155473.7270 298.8423 -189993.7227 -155382.5507 299.6024 8.4346 41.0557 562307.5706 -2.9900 -3.0208 PRESSURE: 3802000 -265.554 69.0746 142.89 69.074 -68.7699 8.69235 142.89 8.69277 166.556 GPRESSURE: 3802000 -191.539 173.119 181.348 2.78025 -78.5121 -4.50278 87.5196 -27.0874 206.39 PRESSAVG: 3802000 -18.3184 3.66523 11.2064 3.66523 17.5899 0.95339 11.2063 0.953389 2.1069 GPRESSAVG: 3802000 -18.2752 3.43665 11.0967 3.26508 17.5842 0.965448 11.7222 1.06677 2.18311 TIMING: 3802000 CPU: 9945.91, 0.00256933/step Wall: 9945.91, 0.00256933/step, 4.42353 hours remaining, 204.078125 MB of memory in use. ENERGY: 3802000 638.3436 1892.9206 1826.4817 108.2233 -212754.7128 18111.2990 0.0000 0.0000 34632.8233 -155544.6214 299.8190 -190177.4447 -155449.9570 299.6188 -55.9226 -21.2203 562807.8157 0.4595 0.4974 PRESSURE: 3803000 216.783 -11.3992 68.0655 -11.4007 142.229 109.53 68.0654 109.53 -49.0892 GPRESSURE: 3803000 277.798 -76.0363 21.6606 11.7978 169.105 42.5731 102.482 72.5411 -26.3049 PRESSAVG: 3803000 -8.52215 -0.91528 0.592904 -0.915247 3.60007 0.86759 0.592872 0.867597 5.92102 GPRESSAVG: 3803000 -8.53707 -1.20678 0.888169 -0.5793 3.68273 0.819832 -0.0542632 0.948613 5.71836 TIMING: 3803000 CPU: 9948.48, 0.00256991/step Wall: 9948.48, 0.00256991/step, 4.42382 hours remaining, 204.078125 MB of memory in use. ENERGY: 3803000 657.3661 1975.3630 1815.0637 104.4601 -213080.0375 18422.0917 0.0000 0.0000 34591.8320 -155513.8608 299.4641 -190105.6928 -155418.3854 299.5120 103.3076 140.1994 562348.2904 0.3330 0.2880 PRESSURE: 3804000 -73.6261 -148.657 96.9332 -148.659 -140.831 28.6012 96.9344 28.6006 -48.8284 GPRESSURE: 3804000 -44.8105 -128.366 126.351 -169.653 -106.974 22.39 146.4 70.57 -16.9734 PRESSAVG: 3804000 10.2955 -22.9397 40.7234 -22.9397 -32.5638 7.60454 40.7234 7.60457 23.5681 GPRESSAVG: 3804000 9.97745 -22.7895 40.1943 -23.2694 -32.7948 7.08523 41.394 7.40689 23.9957 TIMING: 3804000 CPU: 9951.05, 0.00256905/step Wall: 9951.05, 0.00256905/step, 4.42162 hours remaining, 204.078125 MB of memory in use. ENERGY: 3804000 684.2947 1898.0536 1806.9642 104.5098 -212741.7180 18115.9068 0.0000 0.0000 34803.7342 -155328.2547 301.2986 -190131.9888 -155239.0215 299.9140 -87.7619 -56.2526 563050.8560 0.4333 0.3928 LDB: ============= START OF LOAD BALANCING ============== 9955.07 LDB: ============== END OF LOAD BALANCING =============== 9955.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9955.07 LDB: ============= START OF LOAD BALANCING ============== 9955.33 LDB: Largest compute 5796 load 0.023904 is 20.0% of average load 0.119525 LDB: Average compute 0.001368 is 1.1% of average load 0.119525 LDB: TIME 9955.34 LOAD: AVG 0.119525 MAX 0.176016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.152 MB LDB: TIME 9955.34 LOAD: AVG 0.119525 MAX 0.176016 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: TIME 9955.34 LOAD: AVG 0.119525 MAX 0.176016 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: ============== END OF LOAD BALANCING =============== 9955.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9955.34 PRESSURE: 3805000 -90.7707 16.7876 -39.8454 16.7872 -91.2073 -114.706 -39.8469 -114.705 -267.255 GPRESSURE: 3805000 -68.7906 24.2821 12.2954 28.6867 -61.2675 -60.2532 -138.744 -137.394 -206.574 PRESSAVG: 3805000 -4.15662 25.9036 7.38632 25.9036 -10.5375 12.1992 7.38631 12.1992 6.68938 GPRESSAVG: 3805000 -4.10853 26.1863 7.66561 25.3933 -10.4506 12.469 7.39706 11.7188 6.62402 TIMING: 3805000 CPU: 9953.64, 0.00258443/step Wall: 9953.64, 0.00258443/step, 4.44737 hours remaining, 205.363281 MB of memory in use. ENERGY: 3805000 649.4429 1827.9199 1839.1118 118.0970 -212579.3025 18026.3750 0.0000 0.0000 34569.0025 -155549.3534 299.2665 -190118.3558 -155456.1430 299.9287 -149.7443 -112.2108 562842.7919 -2.6683 -2.6450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3805000 WRITING COORDINATES TO RESTART FILE AT STEP 3805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3806000 -235.275 -112.559 73.2198 -112.556 -1.10783 52.9641 73.22 52.9645 183.648 GPRESSURE: 3806000 -181.667 -198.805 32.5083 -133.634 70.1864 58.5526 43.8763 86.6787 158.021 PRESSAVG: 3806000 -6.16311 -16.0909 10.9429 -16.0909 -2.20181 35.5314 10.9429 35.5314 14.4735 GPRESSAVG: 3806000 -5.91841 -16.0895 11.1256 -15.6888 -2.26932 35.6213 10.4734 35.8764 14.2439 TIMING: 3806000 CPU: 9956.22, 0.00258499/step Wall: 9956.22, 0.00258499/step, 4.44763 hours remaining, 205.363281 MB of memory in use. ENERGY: 3806000 657.9838 1865.1478 1834.3200 106.8931 -212902.3218 18034.2759 0.0000 0.0000 34555.2713 -155848.4299 299.1476 -190403.7012 -155745.5651 298.7508 -17.5783 15.5132 560877.7802 2.0362 2.0187 PRESSURE: 3807000 38.1457 -75.8294 -18.2883 -75.8302 -176.563 119.882 -18.2882 119.881 37.3897 GPRESSURE: 3807000 121.301 -10.1383 -49.9158 -155.46 -143.807 135.658 -40.8434 91.4049 21.8352 PRESSAVG: 3807000 -27.2828 -7.6399 -2.98691 -7.63989 49.037 33.1001 -2.98692 33.1002 -18.5033 GPRESSAVG: 3807000 -27.3162 -7.87637 -3.02833 -8.01675 48.8149 33.2147 -3.01661 33.6768 -18.3344 TIMING: 3807000 CPU: 9958.79, 0.00256942/step Wall: 9958.79, 0.00256942/step, 4.42012 hours remaining, 205.363281 MB of memory in use. ENERGY: 3807000 649.3681 1876.2748 1851.9083 115.6958 -212840.3890 17916.4162 0.0000 0.0000 34508.0131 -155922.7127 298.7385 -190430.7258 -155829.7458 298.8609 -33.6760 -0.2236 560379.7819 1.0837 1.0548 PRESSURE: 3808000 46.2874 -76.9963 -44.2519 -76.996 54.9307 -23.6406 -44.2508 -23.6436 -561.65 GPRESSURE: 3808000 92.3629 -91.135 -85.1848 -82.9957 67.9356 -1.41773 -69.196 -35.9938 -514.021 PRESSAVG: 3808000 -11.572 7.71867 -29.1934 7.71866 25.5887 6.21022 -29.1934 6.21022 -3.40586 GPRESSAVG: 3808000 -11.2957 7.60844 -29.1881 8.16254 25.7294 5.68099 -29.2498 6.32531 -3.34089 TIMING: 3808000 CPU: 9961.36, 0.0025711/step Wall: 9961.36, 0.0025711/step, 4.42229 hours remaining, 205.363281 MB of memory in use. ENERGY: 3808000 615.2750 1866.8335 1843.6501 92.8073 -212652.4531 18022.0313 0.0000 0.0000 34381.6227 -155830.2333 297.6443 -190211.8559 -155732.8166 299.0360 -153.4773 -117.9075 562828.0214 3.5369 3.6976 LDB: ============= START OF LOAD BALANCING ============== 9965.38 LDB: ============== END OF LOAD BALANCING =============== 9965.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9965.38 LDB: ============= START OF LOAD BALANCING ============== 9965.64 LDB: Largest compute 5796 load 0.022567 is 18.9% of average load 0.119517 LDB: Average compute 0.001365 is 1.1% of average load 0.119517 LDB: TIME 9965.65 LOAD: AVG 0.119517 MAX 0.176253 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 9965.65 LOAD: AVG 0.119517 MAX 0.176253 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.723 MB LDB: TIME 9965.65 LOAD: AVG 0.119517 MAX 0.176253 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.723 MB LDB: ============== END OF LOAD BALANCING =============== 9965.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9965.65 PRESSURE: 3809000 -79.7023 -37.0443 -88.8059 -37.0433 -222.807 15.235 -88.8052 15.2351 -46.232 GPRESSURE: 3809000 -101.551 5.39609 -87.78 -35.4993 -158.579 62.2233 -100.124 -28.3964 7.91579 PRESSAVG: 3809000 10.4411 -22.8795 -34.9968 -22.8795 -7.93637 16.6967 -34.9968 16.6966 0.864213 GPRESSAVG: 3809000 10.438 -22.7187 -34.9336 -22.7928 -7.85576 17.2189 -34.8443 16.5366 0.980765 TIMING: 3809000 CPU: 9963.94, 0.00257932/step Wall: 9963.94, 0.00257932/step, 4.43571 hours remaining, 205.613281 MB of memory in use. ENERGY: 3809000 674.3959 1917.8140 1834.3259 109.1297 -212637.3170 18046.9471 0.0000 0.0000 34700.3153 -155354.3891 300.4033 -190054.7045 -155261.1405 299.2666 -116.2470 -84.0716 562931.1913 1.1230 1.1877 PRESSURE: 3810000 185.581 -105.823 -10.4539 -105.822 125.975 -82.7396 -10.4541 -82.7403 95.9772 GPRESSURE: 3810000 217.387 -35.2619 -67.6741 -140.927 153.08 5.38033 34.2036 -187.557 120.082 PRESSAVG: 3810000 8.61681 5.33918 -14.5074 5.33919 -5.23614 20.702 -14.5074 20.702 0.16555 GPRESSAVG: 3810000 8.8027 5.33703 -14.7723 5.07235 -5.4539 20.2039 -14.399 20.7946 0.276914 TIMING: 3810000 CPU: 9966.51, 0.00256612/step Wall: 9966.51, 0.00256612/step, 4.4123 hours remaining, 205.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810000 579.4739 1897.7045 1814.1263 108.9516 -213076.3892 18189.6442 0.0000 0.0000 34471.6293 -156014.8593 298.4235 -190486.4887 -155914.6827 299.2170 135.8441 163.5164 560812.7516 1.1821 1.2086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3810000 WRITING COORDINATES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3811000 -53.8109 16.959 -96.9648 16.9599 -25.2862 34.313 -96.9647 34.3136 40.513 GPRESSURE: 3811000 1.50367 11.068 -163.499 31.5888 1.62731 51.3166 -24.6804 29.9372 55.9654 PRESSAVG: 3811000 -8.59083 -13.543 3.35532 -13.543 -8.40937 1.1798 3.35536 1.17982 8.4143 GPRESSAVG: 3811000 -8.27216 -13.5261 3.14501 -13.4788 -8.4958 1.0337 3.2459 1.00857 8.20336 TIMING: 3811000 CPU: 9969.38, 0.00287632/step Wall: 9969.38, 0.00287632/step, 4.94488 hours remaining, 205.941406 MB of memory in use. ENERGY: 3811000 610.7264 1890.5522 1828.9840 102.2444 -212850.4355 18295.9108 0.0000 0.0000 34538.3831 -155583.6345 299.0014 -190122.0177 -155485.1218 299.6980 -12.8614 19.6988 564305.4972 -2.8620 -2.8549 PRESSURE: 3812000 243.231 39.1388 88.934 39.1381 258.261 -98.3245 88.9346 -98.3252 217.584 GPRESSURE: 3812000 241.173 91.6473 99.7041 -14.9719 290.411 -32.5473 108.688 -50.8334 287.825 PRESSAVG: 3812000 -10.6145 -4.30662 -20.9198 -4.30665 -10.2494 24.1065 -20.9198 24.1065 24.1826 GPRESSAVG: 3812000 -10.9836 -4.37488 -20.6269 -4.47989 -10.004 24.1238 -21.048 24.4847 24.3849 TIMING: 3812000 CPU: 9971.95, 0.00256583/step Wall: 9971.95, 0.00256583/step, 4.41037 hours remaining, 205.941406 MB of memory in use. ENERGY: 3812000 608.1151 1933.7639 1830.4527 99.5302 -213638.1660 18734.3050 0.0000 0.0000 34653.0303 -155778.9687 299.9939 -190431.9991 -155691.5369 299.3860 239.6921 273.1364 562418.6465 1.1062 1.1324 LDB: ============= START OF LOAD BALANCING ============== 9975.97 LDB: ============== END OF LOAD BALANCING =============== 9975.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9975.97 LDB: ============= START OF LOAD BALANCING ============== 9976.23 LDB: Largest compute 5796 load 0.024094 is 20.1% of average load 0.119580 LDB: Average compute 0.001369 is 1.1% of average load 0.119580 LDB: TIME 9976.23 LOAD: AVG 0.11958 MAX 0.172556 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.16 MB LDB: TIME 9976.23 LOAD: AVG 0.11958 MAX 0.172556 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.363 MB LDB: TIME 9976.23 LOAD: AVG 0.11958 MAX 0.172556 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9976.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9976.24 PRESSURE: 3813000 -54.971 98.7463 -1.96207 98.748 -189.376 121.261 -1.96226 121.261 185.569 GPRESSURE: 3813000 -41.0404 96.2391 2.81146 48.0864 -154.373 93.0899 -73.4674 118.165 235.014 PRESSAVG: 3813000 -2.07952 40.265 21.5073 40.265 -5.61746 -16.1294 21.5073 -16.1294 5.54821 GPRESSAVG: 3813000 -2.07293 40.0293 21.9102 40.5536 -5.58972 -15.3438 21.2498 -16.6662 5.75738 TIMING: 3813000 CPU: 9974.53, 0.00258137/step Wall: 9974.53, 0.00258137/step, 4.43637 hours remaining, 207.402344 MB of memory in use. ENERGY: 3813000 661.2292 1932.0895 1825.7601 118.9319 -212969.4822 18165.9366 0.0000 0.0000 34522.3265 -155743.2083 298.8624 -190265.5349 -155641.8967 299.5195 -19.5928 13.2001 562847.5227 -0.7163 -0.6351 PRESSURE: 3814000 -30.4493 45.1894 -58.9809 45.1894 -250.02 44.9597 -58.9815 44.9589 -56.0138 GPRESSURE: 3814000 16.4994 -44.944 -96.7433 61.4814 -200.616 123.501 -74.5354 1.94455 -54.1848 PRESSAVG: 3814000 7.20779 12.4773 1.3634 12.4772 14.3053 -32.0023 1.36343 -32.0023 -12.8483 GPRESSAVG: 3814000 7.11891 13.0324 1.10773 12.2946 14.4947 -32.4498 0.960063 -31.7557 -12.7228 TIMING: 3814000 CPU: 9977.09, 0.00256197/step Wall: 9977.09, 0.00256197/step, 4.40232 hours remaining, 207.605469 MB of memory in use. ENERGY: 3814000 634.2590 1880.3885 1830.0590 101.6805 -213113.6344 18035.4792 0.0000 0.0000 34467.6622 -156164.1060 298.3892 -190631.7682 -156065.8291 299.1070 -112.1612 -79.4338 561501.6770 2.8883 2.9636 PRESSURE: 3815000 58.2817 141.612 22.1589 141.613 -177.763 -5.05028 22.1592 -5.05033 161.618 GPRESSURE: 3815000 130.44 142.092 41.4294 184.801 -211.021 -108.218 49.1809 -46.0196 228.337 PRESSAVG: 3815000 37.9665 -14.9142 -11.4139 -14.9142 -25.1986 -8.26998 -11.4139 -8.26998 3.73928 GPRESSAVG: 3815000 37.9287 -15.2983 -11.5373 -14.6333 -25.3305 -8.14957 -10.9807 -8.24163 4.07208 TIMING: 3815000 CPU: 9979.66, 0.00256458/step Wall: 9979.66, 0.00256458/step, 4.40609 hours remaining, 207.605469 MB of memory in use. ENERGY: 3815000 639.8966 1870.8581 1839.1773 108.7005 -213187.5887 18266.9629 0.0000 0.0000 34547.0185 -155914.9748 299.0762 -190461.9933 -155812.0526 298.3595 14.0454 49.2518 562162.1167 5.5024 5.5568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3815000 WRITING COORDINATES TO RESTART FILE AT STEP 3815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3816000 344.893 138.818 12.2651 138.818 403.909 -140.064 12.2654 -140.062 203.699 GPRESSURE: 3816000 428.296 155.513 -8.45505 153.978 409.866 -83.2223 47.3752 -134.475 205.996 PRESSAVG: 3816000 -22.6306 12.7849 1.91557 12.7849 -10.4328 2.00718 1.91558 2.0072 26.8838 GPRESSAVG: 3816000 -22.7503 12.8179 1.7846 12.3661 -10.3784 1.23599 1.67691 2.16066 26.9985 TIMING: 3816000 CPU: 9982.35, 0.00268982/step Wall: 9982.35, 0.00268982/step, 4.62051 hours remaining, 207.605469 MB of memory in use. ENERGY: 3816000 636.0967 1906.2557 1832.6159 105.0916 -213704.6965 18797.6977 0.0000 0.0000 34729.9773 -155696.9616 300.6601 -190426.9389 -155605.8802 299.7068 317.5003 348.0526 560511.2945 -2.0599 -2.0434 LDB: ============= START OF LOAD BALANCING ============== 9986.37 LDB: ============== END OF LOAD BALANCING =============== 9986.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9986.37 LDB: ============= START OF LOAD BALANCING ============== 9986.63 LDB: Largest compute 5796 load 0.021846 is 18.3% of average load 0.119518 LDB: Average compute 0.001361 is 1.1% of average load 0.119518 LDB: TIME 9986.63 LOAD: AVG 0.119518 MAX 0.173212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.906 MB LDB: TIME 9986.63 LOAD: AVG 0.119518 MAX 0.173212 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.906 MB LDB: TIME 9986.63 LOAD: AVG 0.119518 MAX 0.173212 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9986.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9986.64 PRESSURE: 3817000 -71.5118 127.492 98.8898 127.492 58.1568 -101.847 98.8904 -101.846 154.538 GPRESSURE: 3817000 -11.5572 94.2117 123.116 201.355 123.513 -115.642 132.326 -96.6421 140.697 PRESSAVG: 3817000 -4.32614 29.7634 -7.13768 29.7634 27.5208 16.1248 -7.13769 16.1248 -1.23673 GPRESSAVG: 3817000 -4.31151 29.5823 -7.11493 30.2107 27.7345 16.003 -7.27322 16.5415 -1.23722 TIMING: 3817000 CPU: 9984.92, 0.00257716/step Wall: 9984.92, 0.00257716/step, 4.42627 hours remaining, 207.152344 MB of memory in use. ENERGY: 3817000 619.0524 1868.0647 1832.8895 106.1139 -212932.5624 18193.2667 0.0000 0.0000 34591.8399 -155721.3353 299.4642 -190313.1752 -155625.0508 299.2928 47.0610 84.2178 562561.4282 7.3193 7.3953 PRESSURE: 3818000 -20.6715 28.4556 69.6947 28.4568 -176.976 27.0494 69.6938 27.0501 -192.945 GPRESSURE: 3818000 38.3492 95.5712 22.9606 -58.2185 -188.094 22.6639 114.543 68.5558 -157.366 PRESSAVG: 3818000 -8.70851 0.181632 -10.9223 0.181627 13.4784 5.20592 -10.9223 5.20599 6.61254 GPRESSAVG: 3818000 -8.89157 0.285857 -11.2275 -0.153399 13.2204 6.01995 -10.2608 4.68001 6.7342 TIMING: 3818000 CPU: 9987.49, 0.00256234/step Wall: 9987.49, 0.00256234/step, 4.40011 hours remaining, 207.500000 MB of memory in use. ENERGY: 3818000 654.1070 1912.5529 1879.9595 109.4411 -212759.5999 17935.7202 0.0000 0.0000 34712.2141 -155555.6051 300.5063 -190267.8192 -155454.7358 299.5117 -130.1975 -102.3703 562782.8465 3.7941 3.6877 PRESSURE: 3819000 198.105 198.151 4.53348 198.15 -47.6858 -33.2416 4.53416 -33.2403 -95.7937 GPRESSURE: 3819000 197.594 199.76 43.6139 207.507 42.4883 -97.4791 129.042 82.7783 -83.8202 PRESSAVG: 3819000 27.1097 19.6705 28.9345 19.6705 -37.7879 2.8564 28.9346 2.85643 8.99531 GPRESSAVG: 3819000 27.1574 19.7961 29.0591 19.9715 -37.6646 2.03613 28.8994 3.53157 8.91716 TIMING: 3819000 CPU: 9990.05, 0.00256132/step Wall: 9990.05, 0.00256132/step, 4.39765 hours remaining, 207.500000 MB of memory in use. ENERGY: 3819000 656.5439 1849.7148 1824.6937 106.7555 -212557.9292 18099.1199 0.0000 0.0000 34621.7087 -155399.3928 299.7228 -190021.1015 -155309.4491 299.5486 18.2084 52.0875 560556.0481 -0.5610 -0.5300 PRESSURE: 3820000 133.387 -102.842 -11.0567 -102.841 -140.212 -75.7516 -11.057 -75.751 64.818 GPRESSURE: 3820000 202.205 -8.41459 26.3535 -130.418 -142.058 -69.0671 12.6827 -57.6223 93.609 PRESSAVG: 3820000 30.5809 6.62852 -20.0942 6.62848 4.20323 40.3252 -20.0942 40.3252 -37.2231 GPRESSAVG: 3820000 30.6794 7.12744 -20.154 6.35538 4.40075 40.8815 -20.0381 39.3223 -37.1296 TIMING: 3820000 CPU: 9992.61, 0.00256492/step Wall: 9992.61, 0.00256492/step, 4.40312 hours remaining, 207.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820000 652.4343 1934.4351 1828.6783 112.8761 -212783.4721 18168.7917 0.0000 0.0000 34829.3997 -155256.8569 301.5208 -190086.2566 -155166.2553 300.1604 19.3312 51.2520 562580.9075 -0.8130 -0.6832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3820000 WRITING COORDINATES TO RESTART FILE AT STEP 3820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9996.65 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9996.65 LDB: =============== DONE WITH MIGRATION ================ 9996.65 LDB: ============= START OF LOAD BALANCING ============== 9996.91 LDB: Largest compute 5785 load 0.021543 is 18.0% of average load 0.119587 LDB: Average compute 0.001361 is 1.1% of average load 0.119587 LDB: TIME 9996.91 LOAD: AVG 0.119587 MAX 0.168832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.047 MB LDB: TIME 9996.91 LOAD: AVG 0.119587 MAX 0.168832 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.121 MB LDB: TIME 9996.91 LOAD: AVG 0.119587 MAX 0.168832 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9996.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9996.92 PRESSURE: 3821000 93.9479 -53.0202 28.8397 -53.0208 -43.6036 -2.23638 28.8393 -2.23599 -249.039 GPRESSURE: 3821000 152.07 -70.6235 -11.1596 -24.6124 -20.0037 80.4284 38.8707 -106.946 -222.917 PRESSAVG: 3821000 27.8958 5.04019 26.1378 5.04016 -35.1591 -5.39718 26.1378 -5.39716 3.98305 GPRESSAVG: 3821000 27.7023 4.64528 25.9143 5.19162 -35.263 -5.49825 26.0436 -5.36687 4.10107 TIMING: 3821000 CPU: 9995.2, 0.00259134/step Wall: 9995.2, 0.00259134/step, 4.44775 hours remaining, 204.792969 MB of memory in use. ENERGY: 3821000 655.6990 1858.6702 1843.8242 105.6999 -212479.5726 18061.2771 0.0000 0.0000 34623.0365 -155331.3656 299.7343 -189954.4021 -155242.2473 300.0175 -66.2314 -30.2835 562839.8033 -1.0934 -1.1532 PRESSURE: 3822000 -25.1859 74.822 14.4987 74.8215 -195.063 -28.3244 14.4991 -28.3256 -362.1 GPRESSURE: 3822000 -17.2324 58.6058 77.0941 61.8857 -186.597 18.5927 -30.2373 -44.0949 -275.743 PRESSAVG: 3822000 14.7098 7.38534 10.7092 7.38535 -24.537 5.49117 10.7092 5.49118 21.0543 GPRESSAVG: 3822000 14.8285 6.96198 10.9506 7.4106 -24.5433 5.58868 10.4502 5.41249 20.9636 TIMING: 3822000 CPU: 9997.77, 0.00256577/step Wall: 9997.77, 0.00256577/step, 4.40315 hours remaining, 204.792969 MB of memory in use. ENERGY: 3822000 649.6309 1866.8011 1847.1881 106.0667 -212910.3340 18066.0961 0.0000 0.0000 34645.2377 -155729.3135 299.9265 -190374.5512 -155635.3167 299.6330 -194.1161 -159.8575 563031.0059 3.7424 3.7496 PRESSURE: 3823000 -175.627 7.08796 48.4948 7.08836 -310.109 -32.9336 48.4947 -32.9333 22.1877 GPRESSURE: 3823000 -198.247 75.8988 38.1377 6.47302 -230.257 -13.3583 27.0577 -28.2582 72.434 PRESSAVG: 3823000 0.648428 8.04306 13.1771 8.04304 -35.7147 4.82661 13.1771 4.82663 26.5525 GPRESSAVG: 3823000 0.253973 8.49255 13.1312 7.77732 -35.4281 4.79271 13.0836 5.06069 26.5419 TIMING: 3823000 CPU: 10000.3, 0.0025523/step Wall: 10000.3, 0.0025523/step, 4.37932 hours remaining, 204.792969 MB of memory in use. ENERGY: 3823000 623.2433 1941.7503 1814.7064 108.4402 -212507.1042 17890.8341 0.0000 0.0000 34471.6485 -155656.4813 298.4237 -190128.1298 -155557.3093 298.8768 -154.5161 -118.6902 564142.2761 -2.8379 -2.8774 PRESSURE: 3824000 -41.9111 40.7663 -65.2131 40.7655 -57.6488 -3.1026 -65.2129 -3.10275 102.852 GPRESSURE: 3824000 57.4512 63.8864 -68.321 25.925 -81.1082 25.1713 -112.946 -41.9181 128.186 PRESSAVG: 3824000 16.5213 15.8484 -44.2338 15.8484 -23.5812 -5.60246 -44.2339 -5.60246 18.2174 GPRESSAVG: 3824000 16.8007 15.5973 -44.4641 15.6208 -23.6564 -5.68845 -43.8129 -5.61116 17.9425 TIMING: 3824000 CPU: 10002.9, 0.00255334/step Wall: 10002.9, 0.00255334/step, 4.3804 hours remaining, 204.792969 MB of memory in use. ENERGY: 3824000 626.3212 1960.9183 1837.0080 93.1537 -213058.9502 18246.7128 0.0000 0.0000 34630.0418 -155664.7944 299.7949 -190294.8362 -155571.7936 298.9588 1.0974 34.8430 563724.0394 3.7192 3.6956 LDB: ============= START OF LOAD BALANCING ============== 10006.9 LDB: ============== END OF LOAD BALANCING =============== 10006.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10006.9 LDB: ============= START OF LOAD BALANCING ============== 10007.1 LDB: Largest compute 5785 load 0.021782 is 18.2% of average load 0.119542 LDB: Average compute 0.001362 is 1.1% of average load 0.119542 LDB: TIME 10007.2 LOAD: AVG 0.119542 MAX 0.166875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.586 MB LDB: TIME 10007.2 LOAD: AVG 0.119542 MAX 0.166875 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.789 MB LDB: TIME 10007.2 LOAD: AVG 0.119542 MAX 0.166875 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.789 MB LDB: ============== END OF LOAD BALANCING =============== 10007.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10007.2 PRESSURE: 3825000 -196.235 26.2982 286.844 26.2971 -134.778 66.3154 286.845 66.3159 -218.13 GPRESSURE: 3825000 -133.154 5.20943 278.232 90.05 -106.809 -11.5279 213.772 95.9816 -199.619 PRESSAVG: 3825000 37.9407 10.3757 12.1431 10.3757 7.45334 -23.3663 12.1431 -23.3663 -22.5753 GPRESSAVG: 3825000 38.2566 10.4559 11.8407 10.6354 7.48001 -22.8048 12.0286 -23.7188 -22.6853 TIMING: 3825000 CPU: 10005.4, 0.00257192/step Wall: 10005.4, 0.00257192/step, 4.41156 hours remaining, 205.574219 MB of memory in use. ENERGY: 3825000 657.1929 1924.2599 1831.5282 108.7392 -212663.5318 18069.6735 0.0000 0.0000 34614.5402 -155457.5980 299.6607 -190072.1381 -155361.1152 299.4246 -183.0479 -146.5275 564703.2742 7.6062 7.6838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3825000 WRITING COORDINATES TO RESTART FILE AT STEP 3825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3826000 -145.134 47.9354 2.15509 47.9362 -280.871 -127.872 2.1548 -127.871 -303.308 GPRESSURE: 3826000 -132.085 -99.5501 10.4435 127.982 -236.463 -18.337 98.048 -195.397 -260.722 PRESSAVG: 3826000 9.43657 9.84257 32.0024 9.84257 -1.77875 -8.27145 32.0024 -8.2714 -20.1191 GPRESSAVG: 3826000 9.19506 9.85083 32.3807 9.64243 -1.8456 -8.82333 31.8843 -7.77136 -19.7354 TIMING: 3826000 CPU: 10009.4, 0.00397015/step Wall: 10009.4, 0.00397015/step, 6.80881 hours remaining, 205.738281 MB of memory in use. ENERGY: 3826000 653.9085 1900.3763 1863.4667 110.6014 -211853.3495 17572.7718 0.0000 0.0000 34336.9319 -155415.2929 297.2575 -189752.2248 -155326.4436 299.8881 -243.1045 -209.7568 564816.9195 -4.1538 -4.1286 PRESSURE: 3827000 -205.028 55.0011 -20.703 55.0007 133.363 15.0471 -20.703 15.0488 134.366 GPRESSURE: 3827000 -190.394 66.8199 29.3372 -18.0564 162.28 51.3333 34.2911 43.7247 188.698 PRESSAVG: 3827000 36.2424 -13.4014 -13.2025 -13.4014 -33.2482 -25.8398 -13.2025 -25.8398 -2.11977 GPRESSAVG: 3827000 36.1716 -13.4341 -13.2128 -13.4097 -33.3525 -25.4554 -13.2021 -26.5989 -2.11414 TIMING: 3827000 CPU: 10012, 0.00256291/step Wall: 10012, 0.00256291/step, 4.39468 hours remaining, 205.941406 MB of memory in use. ENERGY: 3827000 659.6307 1893.9164 1840.1865 126.8025 -212614.0917 18173.5603 0.0000 0.0000 34501.4616 -155418.5337 298.6818 -189919.9953 -155324.0375 300.1087 20.9002 53.5279 563185.5056 0.2915 0.2350 PRESSURE: 3828000 245.484 83.3066 -138.135 83.305 -140.354 8.83949 -138.134 8.83955 -164.342 GPRESSURE: 3828000 258.022 43.8054 -103.093 171.272 -152.031 -47.3499 -180.675 47.8402 -66.8952 PRESSAVG: 3828000 16.4846 -11.2659 -4.21576 -11.266 8.1569 -19.3657 -4.21576 -19.3657 -13.2085 GPRESSAVG: 3828000 16.4676 -11.4991 -4.29677 -11.2183 8.17112 -19.9568 -4.45798 -18.6434 -13.4681 TIMING: 3828000 CPU: 10014.5, 0.00256293/step Wall: 10014.5, 0.00256293/step, 4.394 hours remaining, 205.941406 MB of memory in use. ENERGY: 3828000 645.6686 1896.6572 1843.4474 114.4199 -212601.0469 18009.6850 0.0000 0.0000 34492.6391 -155598.5296 298.6054 -190091.1687 -155504.6487 299.3361 -19.7372 13.0319 561371.1954 3.8110 3.7236 LDB: ============= START OF LOAD BALANCING ============== 10018.6 LDB: ============== END OF LOAD BALANCING =============== 10018.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10018.6 LDB: ============= START OF LOAD BALANCING ============== 10018.8 LDB: Largest compute 5796 load 0.021268 is 17.8% of average load 0.119491 LDB: Average compute 0.001358 is 1.1% of average load 0.119491 LDB: TIME 10018.8 LOAD: AVG 0.119491 MAX 0.16922 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.359 MB LDB: TIME 10018.8 LOAD: AVG 0.119491 MAX 0.16922 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: TIME 10018.8 LOAD: AVG 0.119491 MAX 0.16922 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.465 MB LDB: ============== END OF LOAD BALANCING =============== 10018.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10018.8 PRESSURE: 3829000 -164.042 33.5316 -32.6553 33.5313 -89.5719 44.1292 -32.6542 44.1294 -83.5965 GPRESSURE: 3829000 -123.954 44.1805 30.0753 24.173 3.92972 56.1423 -58.0699 21.763 -111.75 PRESSAVG: 3829000 24.437 2.59702 -8.28133 2.59699 -15.8501 12.9469 -8.28134 12.9469 -13.6659 GPRESSAVG: 3829000 24.3259 2.63464 -8.31559 2.71358 -15.805 12.9169 -8.18425 12.9254 -13.686 TIMING: 3829000 CPU: 10017.1, 0.00257496/step Wall: 10017.1, 0.00257496/step, 4.41391 hours remaining, 204.792969 MB of memory in use. ENERGY: 3829000 614.5392 1888.7295 1813.2701 121.9147 -213020.7124 18206.4662 0.0000 0.0000 34572.5645 -155803.2282 299.2973 -190375.7927 -155709.6111 299.0020 -112.4035 -77.2579 564630.7647 -1.6930 -1.7217 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3830000 WRITING COORDINATES TO RESTART FILE AT STEP 3830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3830000 -157.793 -39.2921 55.2298 -39.2912 -183.144 -131.394 55.2298 -131.396 -366.427 GPRESSURE: 3830000 -108.027 -72.0096 31.4019 -33.0258 -144.788 -173.401 137.693 -33.9698 -360.539 PRESSAVG: 3830000 10.3921 3.05517 11.9972 3.0552 -20.3391 -29.1626 11.9971 -29.1627 18.7278 GPRESSAVG: 3830000 10.1084 2.40101 12.1027 2.8743 -20.2204 -28.9515 11.8189 -28.9252 18.9323 TIMING: 3830000 CPU: 10019.8, 0.00268737/step Wall: 10019.8, 0.00268737/step, 4.60586 hours remaining, 204.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830000 665.1372 1856.9074 1813.0990 109.2394 -212275.2163 17819.8571 0.0000 0.0000 34540.8588 -155470.1174 299.0229 -190010.9762 -155372.4746 299.3439 -235.7879 -204.4513 564049.7795 2.9270 2.9401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3830000 PRESSURE: 3831000 194.949 -109.33 -29.4363 -109.331 -120.447 3.12699 -29.4358 3.12572 8.41986 GPRESSURE: 3831000 243.632 -29.3898 30.4694 -95.4567 -84.7167 62.3895 -19.2453 -53.9461 25.97 PRESSAVG: 3831000 -30.0954 -12.0353 0.964312 -12.0353 -23.2659 0.727687 0.964316 0.727694 30.3092 GPRESSAVG: 3831000 -29.6295 -12.0637 1.43418 -11.795 -23.654 0.710983 0.771354 0.124332 30.4099 TIMING: 3831000 CPU: 10022.4, 0.00256683/step Wall: 10022.4, 0.00256683/step, 4.39854 hours remaining, 204.792969 MB of memory in use. ENERGY: 3831000 613.1234 1908.8988 1812.9507 104.8342 -212849.9089 18099.6448 0.0000 0.0000 34517.4409 -155793.0162 298.8201 -190310.4571 -155701.8911 299.8076 27.6408 61.6283 561772.5685 -7.6840 -7.6245 PRESSURE: 3832000 -163.034 -5.56865 -28.8873 -5.56827 -45.1083 -54.352 -28.8862 -54.3515 -119.851 GPRESSURE: 3832000 -139.449 12.3561 5.54049 -26.9165 13.0047 -97.9239 -108.817 -71.0744 -109.15 PRESSAVG: 3832000 31.0517 19.7355 -31.1755 19.7355 -35.2982 -13.742 -31.1755 -13.742 -10.5279 GPRESSAVG: 3832000 30.7358 20.1521 -31.4486 19.4986 -35.2122 -13.4854 -31.1311 -13.599 -10.3218 TIMING: 3832000 CPU: 10024.9, 0.00256707/step Wall: 10024.9, 0.00256707/step, 4.39825 hours remaining, 204.792969 MB of memory in use. ENERGY: 3832000 624.4916 1880.6672 1841.9511 109.6338 -212719.6078 17995.4897 0.0000 0.0000 34327.0974 -155940.2769 297.1723 -190267.3743 -155842.2019 299.0745 -109.3308 -78.5314 562465.7620 -4.9248 -4.9327 LDB: ============= START OF LOAD BALANCING ============== 10029 LDB: ============== END OF LOAD BALANCING =============== 10029 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10029 LDB: ============= START OF LOAD BALANCING ============== 10029.2 LDB: Largest compute 5786 load 0.021846 is 18.3% of average load 0.119591 LDB: Average compute 0.001356 is 1.1% of average load 0.119591 LDB: TIME 10029.2 LOAD: AVG 0.119591 MAX 0.17372 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.672 MB LDB: TIME 10029.2 LOAD: AVG 0.119591 MAX 0.17372 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.672 MB LDB: TIME 10029.2 LOAD: AVG 0.119591 MAX 0.17372 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.672 MB LDB: ============== END OF LOAD BALANCING =============== 10029.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10029.2 PRESSURE: 3833000 123.927 134.992 66.4187 134.994 -126.48 190.149 66.418 190.149 40.837 GPRESSURE: 3833000 117.231 129.186 95.3545 117.624 -49.3728 193.773 -22.7007 126.557 75.2228 PRESSAVG: 3833000 17.1915 2.42699 -1.0255 2.42699 -14.8171 16.1541 -1.0255 16.1542 -14.2197 GPRESSAVG: 3833000 17.3255 2.07138 -1.31549 2.23912 -14.5543 15.7193 -0.924823 16.8007 -14.5571 TIMING: 3833000 CPU: 10027.5, 0.00258163/step Wall: 10027.5, 0.00258163/step, 4.42247 hours remaining, 207.113281 MB of memory in use. ENERGY: 3833000 632.4223 1914.5155 1819.4911 96.9429 -212674.4327 18002.0656 0.0000 0.0000 34460.8574 -155748.1379 298.3303 -190208.9953 -155660.4794 298.4452 12.7614 47.6937 562638.6776 -3.9484 -3.9286 PRESSURE: 3834000 -58.0194 -0.571735 190.423 -0.571227 155.043 -268.057 190.423 -268.057 13.0037 GPRESSURE: 3834000 -34.027 31.7948 108.346 -45.2544 209.657 -315.776 194.634 -215.152 35.405 PRESSAVG: 3834000 -4.05808 -1.45911 -29.8861 -1.45908 4.69091 10.762 -29.8861 10.762 -7.34732 GPRESSAVG: 3834000 -3.88193 -1.46595 -30.0948 -1.17048 4.63716 10.9172 -29.5699 10.3128 -7.48374 TIMING: 3834000 CPU: 10030.1, 0.00256404/step Wall: 10030.1, 0.00256404/step, 4.39163 hours remaining, 207.179688 MB of memory in use. ENERGY: 3834000 645.9252 1865.0156 1860.4708 112.1760 -212840.2403 18126.0671 0.0000 0.0000 34507.8722 -155722.7135 298.7373 -190230.5858 -155628.1300 299.2058 36.6756 70.3450 562732.4716 -2.2382 -2.2428 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3835000 WRITING COORDINATES TO RESTART FILE AT STEP 3835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3835000 27.9037 -131.863 -102.378 -131.862 46.3 169.609 -102.378 169.608 1.8263 GPRESSURE: 3835000 56.3102 -98.6589 -117.676 -104.19 81.4465 142.437 -84.9905 186.736 51.0472 PRESSAVG: 3835000 -17.535 -17.6128 17.9541 -17.6129 -3.66414 0.654158 17.9541 0.654126 17.6907 GPRESSAVG: 3835000 -17.4205 -16.9092 17.905 -17.908 -3.84113 0.840525 17.9073 0.952376 17.7152 TIMING: 3835000 CPU: 10032.7, 0.00257742/step Wall: 10032.7, 0.00257742/step, 4.41384 hours remaining, 207.179688 MB of memory in use. ENERGY: 3835000 613.8842 1857.8280 1829.9128 89.0187 -213150.8033 18323.7011 0.0000 0.0000 34553.9609 -155882.4976 299.1363 -190436.4585 -155789.4867 298.7141 25.3433 62.9346 563258.9305 -1.1695 -1.1822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3835000 WRITING VELOCITIES TO RESTART FILE AT STEP 3835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3836000 -263.624 -177.047 20.1493 -177.048 -117.04 -39.0158 20.1488 -39.0161 229.822 GPRESSURE: 3836000 -239.455 -117.725 22.5436 -162.16 -36.7963 -83.119 44.3373 -50.1337 227.713 PRESSAVG: 3836000 10.1735 6.28288 4.13273 6.28288 -12.4312 -4.71398 4.13273 -4.71399 11.5576 GPRESSAVG: 3836000 10.19 5.95004 4.55457 6.27089 -12.4241 -4.90466 4.07939 -4.65962 11.7376 TIMING: 3836000 CPU: 10035.2, 0.00257344/step Wall: 10035.2, 0.00257344/step, 4.40629 hours remaining, 207.179688 MB of memory in use. ENERGY: 3836000 658.1643 1888.9825 1833.0764 116.3544 -212644.2763 17951.9539 0.0000 0.0000 34370.0315 -155825.7134 297.5440 -190195.7449 -155728.1312 298.8781 -50.2805 -16.1794 561105.4362 3.1000 3.1678 LDB: ============= START OF LOAD BALANCING ============== 10039.3 LDB: ============== END OF LOAD BALANCING =============== 10039.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10039.3 LDB: ============= START OF LOAD BALANCING ============== 10039.5 LDB: Largest compute 5785 load 0.021637 is 18.1% of average load 0.119562 LDB: Average compute 0.001365 is 1.1% of average load 0.119562 LDB: TIME 10039.5 LOAD: AVG 0.119562 MAX 0.170808 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.656 MB LDB: TIME 10039.5 LOAD: AVG 0.119562 MAX 0.170808 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.859 MB LDB: TIME 10039.5 LOAD: AVG 0.119562 MAX 0.170808 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.859 MB LDB: ============== END OF LOAD BALANCING =============== 10039.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10039.5 PRESSURE: 3837000 -272.018 63.1775 56.2973 63.1771 133.535 109.146 56.2985 109.147 63.0591 GPRESSURE: 3837000 -233.665 85.9602 91.7734 82.2423 155.021 90.117 48.7352 125.216 102.903 PRESSAVG: 3837000 -2.70687 25.9475 17.8607 25.9475 12.9293 4.58642 17.8606 4.58642 -9.69601 GPRESSAVG: 3837000 -2.69309 26.2121 17.5467 26.2482 12.9186 4.3853 17.5377 4.04974 -9.7972 TIMING: 3837000 CPU: 10037.8, 0.00258101/step Wall: 10037.8, 0.00258101/step, 4.41854 hours remaining, 204.183594 MB of memory in use. ENERGY: 3837000 599.9183 1861.5507 1824.7572 105.7434 -213020.4024 18190.8134 0.0000 0.0000 34569.0363 -155868.5831 299.2668 -190437.6194 -155773.1798 299.3329 -25.1412 8.0864 563220.9859 0.1755 0.1428 PRESSURE: 3838000 129.955 6.79951 -215.057 6.79938 113.676 45.3234 -215.057 45.3229 -14.2011 GPRESSURE: 3838000 210.827 31.6415 -43.9496 16.5381 162.267 -13.352 -264.262 137.395 -39.7978 PRESSAVG: 3838000 13.577 11.5781 29.5045 11.5781 41.1182 5.97629 29.5045 5.97633 -49.2027 GPRESSAVG: 3838000 13.6354 11.2025 29.9277 11.7586 41.2706 6.0291 29.7556 6.72014 -49.4263 TIMING: 3838000 CPU: 10040.4, 0.00255843/step Wall: 10040.4, 0.00255843/step, 4.37918 hours remaining, 204.386719 MB of memory in use. ENERGY: 3838000 652.0159 1814.8841 1833.2400 114.3980 -212955.2067 18330.0663 0.0000 0.0000 34507.2536 -155703.3488 298.7319 -190210.6025 -155608.3494 299.0038 76.4765 111.0984 560354.4901 1.8308 1.8266 PRESSURE: 3839000 -359.001 -251.265 -124.844 -251.266 -335.821 -46.5348 -124.842 -46.535 -79.8772 GPRESSURE: 3839000 -342.481 -373.427 -86.0544 -209.981 -276.118 -69.6725 -70.7536 -23.5522 -65.1752 PRESSAVG: 3839000 -2.69895 0.18037 -8.81438 0.180348 26.0471 -0.383288 -8.81441 -0.383296 -14.0703 GPRESSAVG: 3839000 -2.64188 0.279537 -8.90337 0.239601 25.8202 -0.606506 -8.99044 -0.836709 -13.9083 TIMING: 3839000 CPU: 10042.9, 0.00256904/step Wall: 10042.9, 0.00256904/step, 4.39663 hours remaining, 204.386719 MB of memory in use. ENERGY: 3839000 624.3683 1884.2722 1824.7784 91.4349 -212597.7907 17800.4827 0.0000 0.0000 34526.0763 -155846.3778 298.8949 -190372.4541 -155752.4748 299.1201 -258.2333 -227.9246 564200.7127 3.0926 3.0900 PRESSURE: 3840000 69.7361 59.929 -28.4493 59.9291 -145.502 124.693 -28.4485 124.692 21.1684 GPRESSURE: 3840000 80.6366 75.564 5.72534 68.8631 -114.778 120.527 -14.5559 191.069 75.2111 PRESSAVG: 3840000 -9.63142 -16.5754 0.381981 -16.5754 -15.6457 18.8704 0.381972 18.8704 49.6227 GPRESSAVG: 3840000 -9.879 -16.2924 0.00908363 -16.6434 -15.4299 18.6515 0.61291 19.0138 49.4552 TIMING: 3840000 CPU: 10045.5, 0.00257572/step Wall: 10045.5, 0.00257572/step, 4.40735 hours remaining, 204.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840000 640.4430 1919.5942 1832.1491 113.2367 -213062.5251 18169.7648 0.0000 0.0000 34626.8262 -155760.5110 299.7671 -190387.3373 -155668.8208 298.5233 -18.1992 13.6901 561907.3883 8.1152 8.0488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3840000 WRITING COORDINATES TO RESTART FILE AT STEP 3840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10051.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10051.1 LDB: =============== DONE WITH MIGRATION ================ 10051.1 LDB: ============= START OF LOAD BALANCING ============== 10051.4 LDB: Largest compute 5796 load 0.021520 is 18.0% of average load 0.119550 LDB: Average compute 0.001360 is 1.1% of average load 0.119550 LDB: TIME 10051.4 LOAD: AVG 0.11955 MAX 0.174972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 10051.4 LOAD: AVG 0.11955 MAX 0.174972 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.18 MB LDB: TIME 10051.4 LOAD: AVG 0.11955 MAX 0.174972 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10051.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10051.4 PRESSURE: 3841000 186.511 -50.8763 57.7306 -50.8766 -59.5283 -74.9772 57.7312 -74.9781 -40.2103 GPRESSURE: 3841000 153.961 -77.5227 -52.6403 -32.3832 27.165 -62.6835 85.1646 -128.35 2.64901 PRESSAVG: 3841000 -0.402332 -14.2857 -13.5816 -14.2857 22.4551 -14.1819 -13.5816 -14.182 -19.5528 GPRESSAVG: 3841000 -0.486681 -14.7092 -13.5692 -14.3579 22.4669 -14.6128 -13.6479 -14.1212 -19.4068 TIMING: 3841000 CPU: 10049.7, 0.00418352/step Wall: 10049.7, 0.00418352/step, 7.15731 hours remaining, 205.871094 MB of memory in use. ENERGY: 3841000 662.5456 1916.1519 1845.7376 110.7148 -213147.5419 18565.3560 0.0000 0.0000 34507.6382 -155539.3978 298.7353 -190047.0360 -155444.2239 299.8180 28.9243 61.2584 564559.2280 0.8333 0.8578 PRESSURE: 3842000 -56.9557 105.763 65.2331 105.762 27.8061 14.4271 65.2328 14.4274 -88.245 GPRESSURE: 3842000 -60.4333 117.904 18.559 29.1552 55.4921 -21.3271 43.7536 35.537 -6.61537 PRESSAVG: 3842000 -13.6664 -17.8882 -7.58947 -17.8882 -17.8952 -10.2351 -7.58946 -10.2352 23.8212 GPRESSAVG: 3842000 -13.6083 -17.8098 -7.71409 -17.6104 -18.0473 -10.1288 -7.74446 -10.1539 23.9772 TIMING: 3842000 CPU: 10052.3, 0.00256763/step Wall: 10052.3, 0.00256763/step, 4.39207 hours remaining, 205.941406 MB of memory in use. ENERGY: 3842000 665.8354 1947.2300 1800.4073 106.2392 -212680.5753 18224.9105 0.0000 0.0000 34729.9282 -155206.0248 300.6597 -189935.9530 -155123.4101 300.2901 -39.1315 -3.8522 563672.0688 -2.5801 -2.5594 PRESSURE: 3843000 -84.9002 -83.5521 8.85116 -83.5515 75.5679 148.167 8.85191 148.166 -226.473 GPRESSURE: 3843000 -31.9882 -51.5916 41.0775 -66.3549 64.6235 118.094 -14.9831 175.128 -169.035 PRESSAVG: 3843000 -8.63416 -10.8086 13.4428 -10.8086 -8.282 -9.09308 13.4428 -9.09314 26.2283 GPRESSAVG: 3843000 -8.7682 -10.5278 13.252 -11.4086 -8.30712 -9.22602 13.6461 -9.22913 26.1403 TIMING: 3843000 CPU: 10054.8, 0.00256873/step Wall: 10054.8, 0.00256873/step, 4.39324 hours remaining, 205.941406 MB of memory in use. ENERGY: 3843000 645.9110 1899.9351 1817.8288 105.8506 -212222.1283 17868.1809 0.0000 0.0000 34510.8643 -155373.5576 298.7632 -189884.4219 -155282.5948 300.5057 -78.6017 -45.4667 561915.4769 3.1041 3.0217 PRESSURE: 3844000 -80.1618 42.411 -103.916 42.4106 -226.172 117.274 -103.916 117.273 -173.365 GPRESSURE: 3844000 -73.9844 26.727 -80.0211 -3.60411 -255.82 115.364 -116.912 135.791 -46.2246 PRESSAVG: 3844000 19.5945 -2.73333 -5.22626 -2.73332 -23.5935 9.55438 -5.22623 9.55438 13.3551 GPRESSAVG: 3844000 19.7382 -2.77403 -4.9935 -2.44605 -23.721 9.40015 -5.31629 9.23664 13.4224 TIMING: 3844000 CPU: 10057.4, 0.00257146/step Wall: 10057.4, 0.00257146/step, 4.3972 hours remaining, 205.941406 MB of memory in use. ENERGY: 3844000 595.0088 1916.3719 1815.5673 114.3184 -212237.6532 17770.7615 0.0000 0.0000 34584.9987 -155440.6267 299.4050 -190025.6254 -155348.5280 300.5393 -159.8997 -125.3429 564628.2743 3.1187 3.1465 LDB: ============= START OF LOAD BALANCING ============== 10061.4 LDB: ============== END OF LOAD BALANCING =============== 10061.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10061.4 LDB: ============= START OF LOAD BALANCING ============== 10061.7 LDB: Largest compute 5796 load 0.021565 is 18.0% of average load 0.119523 LDB: Average compute 0.001362 is 1.1% of average load 0.119523 LDB: TIME 10061.7 LOAD: AVG 0.119523 MAX 0.17546 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.695 MB LDB: TIME 10061.7 LOAD: AVG 0.119523 MAX 0.17546 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: TIME 10061.7 LOAD: AVG 0.119523 MAX 0.17546 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: ============== END OF LOAD BALANCING =============== 10061.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10061.7 PRESSURE: 3845000 175.701 -51.0554 -113.398 -51.0558 184.059 5.61905 -113.396 5.61926 299.187 GPRESSURE: 3845000 175.32 -5.20088 -52.7983 -47.8543 172.089 -8.20439 -129.063 55.5859 396.687 PRESSAVG: 3845000 18.2298 3.55857 17.4731 3.55859 -14.5309 -11.7593 17.4731 -11.7593 1.56472 GPRESSAVG: 3845000 18.1637 3.93612 17.5536 3.82374 -14.2809 -10.9537 17.343 -12.0845 1.46486 TIMING: 3845000 CPU: 10060, 0.00258468/step Wall: 10060, 0.00258468/step, 4.41908 hours remaining, 206.500000 MB of memory in use. ENERGY: 3845000 617.9178 1852.5932 1838.0244 112.6561 -213137.2078 18526.3175 0.0000 0.0000 34353.6217 -155836.0772 297.4019 -190189.6989 -155744.4174 299.3930 219.6490 248.0319 561154.5455 1.7545 1.7826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3845000 WRITING COORDINATES TO RESTART FILE AT STEP 3845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3846000 130.812 46.28 -49.0875 46.2789 238.679 61.6071 -49.0871 61.6065 109.039 GPRESSURE: 3846000 188.238 -64.2759 -63.4529 105.956 210.305 97.6308 -55.0024 21.5141 176.464 PRESSAVG: 3846000 11.6916 22.8292 -4.04031 22.8292 -17.564 9.90525 -4.04035 9.90518 8.67083 GPRESSAVG: 3846000 11.5377 22.9731 -4.21324 22.6877 -17.8114 9.60224 -3.83619 10.1014 8.8985 TIMING: 3846000 CPU: 10062.6, 0.00262622/step Wall: 10062.6, 0.00262622/step, 4.48937 hours remaining, 206.679688 MB of memory in use. ENERGY: 3846000 601.2323 1927.2920 1814.9125 98.9265 -213303.1536 18504.8726 0.0000 0.0000 34644.3470 -155711.5708 299.9188 -190355.9178 -155620.4611 299.5340 159.5100 191.6691 562648.4098 0.9328 0.8749 PRESSURE: 3847000 37.7155 213.103 -208.637 213.102 179.368 60.6405 -208.636 60.6399 68.5206 GPRESSURE: 3847000 49.4374 187.848 -201.074 207.974 203.405 69.7809 -229.58 66.8782 134.701 PRESSAVG: 3847000 14.2509 24.1101 -40.8795 24.11 -18.9645 -23.9347 -40.8796 -23.9347 12.5077 GPRESSAVG: 3847000 14.1116 24.048 -41.0598 24.1044 -19.0078 -23.9957 -40.7272 -24.0921 12.3496 TIMING: 3847000 CPU: 10065.2, 0.0025695/step Wall: 10065.2, 0.0025695/step, 4.39171 hours remaining, 206.925781 MB of memory in use. ENERGY: 3847000 657.4728 1911.3055 1801.9689 97.9451 -213357.8498 18415.6681 0.0000 0.0000 34721.4846 -155752.0048 300.5866 -190473.4894 -155662.5106 299.4224 95.2013 129.1812 559507.4551 2.5980 2.4845 PRESSURE: 3848000 -102.531 98.4874 -121.053 98.4869 196.044 -10.3614 -121.052 -10.3615 47.5173 GPRESSURE: 3848000 -81.8573 45.9124 -65.7923 139.637 196.228 -36.0848 -146.442 -23.8403 129.543 PRESSAVG: 3848000 -17.8036 9.20561 -9.36672 9.20564 27.5653 -15.9954 -9.36669 -15.9954 11.672 GPRESSAVG: 3848000 -17.7674 8.8227 -9.24981 9.28431 27.5496 -16.1732 -9.26093 -15.7365 11.5912 TIMING: 3848000 CPU: 10067.8, 0.0025762/step Wall: 10067.8, 0.0025762/step, 4.40244 hours remaining, 206.925781 MB of memory in use. ENERGY: 3848000 637.6528 1848.6336 1858.7443 108.8928 -213195.4449 18316.9000 0.0000 0.0000 34540.2509 -155884.3705 299.0176 -190424.6214 -155791.5809 299.0512 47.0104 81.3045 561845.9404 7.1446 7.1244 LDB: ============= START OF LOAD BALANCING ============== 10071.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10071.8 LDB: =============== DONE WITH MIGRATION ================ 10071.8 LDB: ============= START OF LOAD BALANCING ============== 10072.1 LDB: Largest compute 5786 load 0.022253 is 18.6% of average load 0.119579 LDB: Average compute 0.001363 is 1.1% of average load 0.119579 LDB: TIME 10072.1 LOAD: AVG 0.119579 MAX 0.17778 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 10072.1 LOAD: AVG 0.119579 MAX 0.17778 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: TIME 10072.1 LOAD: AVG 0.119579 MAX 0.17778 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: ============== END OF LOAD BALANCING =============== 10072.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10072.1 PRESSURE: 3849000 170.805 24.5821 98.63 24.5829 76.8393 -72.2909 98.6303 -72.2905 -8.01581 GPRESSURE: 3849000 230.661 85.3329 136.69 -76.1525 67.6218 -87.0429 106.399 -28.2816 40.9196 PRESSAVG: 3849000 12.4674 2.84502 2.83331 2.84503 -28.2908 9.72968 2.83331 9.72966 15.4374 GPRESSAVG: 3849000 12.2857 2.80915 3.03437 2.94411 -28.1566 9.82414 3.00676 9.58464 15.4273 TIMING: 3849000 CPU: 10070.4, 0.00258609/step Wall: 10070.4, 0.00258609/step, 4.41861 hours remaining, 205.941406 MB of memory in use. ENERGY: 3849000 595.7949 1881.8835 1839.8025 109.2586 -213321.2103 18389.3333 0.0000 0.0000 34507.8784 -155997.2590 298.7374 -190505.1374 -155903.1721 298.3493 79.8761 113.0673 561270.8714 -0.1287 -0.1479 PRESSURE: 3850000 150.427 -77.6463 -12.3851 -77.6458 55.0579 -88.1634 -12.3855 -88.1642 207.138 GPRESSURE: 3850000 145.706 -98.7403 67.4743 -87.3718 94.9515 26.9482 10.5563 -24.5228 266.846 PRESSAVG: 3850000 -27.9627 -31.054 17.9484 -31.054 17.5594 -7.1081 17.9484 -7.10811 3.06568 GPRESSAVG: 3850000 -28.0817 -30.4235 17.8366 -31.2552 17.6637 -7.50777 18.144 -7.42641 3.27643 TIMING: 3850000 CPU: 10072.9, 0.00257055/step Wall: 10072.9, 0.00257055/step, 4.39135 hours remaining, 205.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3850000 651.8842 1852.6212 1844.6675 109.7664 -213645.9397 18491.0057 0.0000 0.0000 34473.2938 -156222.7009 298.4380 -190695.9947 -156120.2374 297.8125 137.5410 169.1679 559593.1031 -2.4459 -2.3805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3850000 WRITING COORDINATES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3851000 -250.795 166.489 -46.0728 166.489 -176.217 171.417 -46.0728 171.417 -18.7285 GPRESSURE: 3851000 -151.311 100.186 -64.5805 65.455 -178.129 203.341 -71.2892 143.478 -3.65439 PRESSAVG: 3851000 -12.2556 3.31545 -38.5223 3.31546 -10.0668 -10.8325 -38.5223 -10.8325 11.6929 GPRESSAVG: 3851000 -11.8859 2.62698 -38.678 3.37591 -10.2725 -10.8349 -38.7429 -10.2249 11.6341 TIMING: 3851000 CPU: 10075.5, 0.00258992/step Wall: 10075.5, 0.00258992/step, 4.42373 hours remaining, 205.941406 MB of memory in use. ENERGY: 3851000 653.9080 1877.4989 1867.6945 99.6088 -213452.7027 18333.0132 0.0000 0.0000 34620.5642 -156000.4151 299.7129 -190620.9793 -155905.5780 298.2875 -148.5800 -111.0317 561447.0198 -3.5432 -3.5081 PRESSURE: 3852000 -64.5997 226.389 39.0551 226.387 -191.334 46.8899 39.0544 46.8918 -45.6263 GPRESSURE: 3852000 -40.8491 231.609 -22.0516 222.719 -179.814 53.9256 16.3915 93.9336 19.0864 PRESSAVG: 3852000 16.3643 -2.38089 27.0419 -2.38089 -1.98698 25.5112 27.0419 25.5112 -2.55724 GPRESSAVG: 3852000 16.4924 -2.28567 26.546 -2.40907 -1.93935 25.6523 27.3675 25.4158 -2.67352 TIMING: 3852000 CPU: 10078.1, 0.00257232/step Wall: 10078.1, 0.00257232/step, 4.39295 hours remaining, 205.941406 MB of memory in use. ENERGY: 3852000 622.2485 1870.3583 1827.7559 116.5786 -212772.1874 18050.4586 0.0000 0.0000 34519.2744 -155765.5133 298.8360 -190284.7877 -155674.3851 298.7533 -100.5199 -67.1924 563019.4950 3.9400 3.9598 LDB: ============= START OF LOAD BALANCING ============== 10082.1 LDB: ============== END OF LOAD BALANCING =============== 10082.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10082.1 LDB: ============= START OF LOAD BALANCING ============== 10082.4 LDB: Largest compute 5785 load 0.023871 is 20.0% of average load 0.119543 LDB: Average compute 0.001364 is 1.1% of average load 0.119543 LDB: TIME 10082.4 LOAD: AVG 0.119543 MAX 0.172376 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.125 MB LDB: TIME 10082.4 LOAD: AVG 0.119543 MAX 0.172376 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 10082.4 LOAD: AVG 0.119543 MAX 0.172376 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10082.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10082.4 PRESSURE: 3853000 -197.735 106.122 -76.8887 106.122 -28.7253 -67.2433 -76.8887 -67.2439 3.71414 GPRESSURE: 3853000 -187.499 45.0843 -122.508 98.6863 18.9754 -121.306 -69.0681 40.2681 36.0789 PRESSAVG: 3853000 -33.1228 19.6851 27.7462 19.6851 11.9955 6.60249 27.7462 6.60244 23.8131 GPRESSAVG: 3853000 -32.871 19.9716 28.6174 19.5019 11.8946 6.09556 27.4383 6.64799 23.7824 TIMING: 3853000 CPU: 10080.7, 0.00259105/step Wall: 10080.7, 0.00259105/step, 4.42423 hours remaining, 206.359375 MB of memory in use. ENERGY: 3853000 631.5262 1846.3938 1859.2673 96.5610 -212533.5718 17898.2694 0.0000 0.0000 34400.9312 -155800.6228 297.8115 -190201.5540 -155700.1315 298.7375 -74.2486 -44.1482 562959.6245 0.8952 0.9353 PRESSURE: 3854000 -116.345 -39.2025 102.522 -39.2023 -145.453 74.511 102.521 74.51 -168.557 GPRESSURE: 3854000 -56.3589 -34.9498 179.879 -82.8819 -144.413 58.9312 77.5357 178.007 -137.315 PRESSAVG: 3854000 -22.2169 14.8307 13.5099 14.8307 25.247 -11.2028 13.5098 -11.2029 -11.2755 GPRESSAVG: 3854000 -22.4532 14.5927 12.8608 14.7815 25.0681 -10.3302 13.878 -11.5376 -11.0371 TIMING: 3854000 CPU: 10083.3, 0.00257674/step Wall: 10083.3, 0.00257674/step, 4.39908 hours remaining, 206.359375 MB of memory in use. ENERGY: 3854000 617.1105 1959.5125 1831.5919 107.1675 -212825.4653 18154.3298 0.0000 0.0000 34583.2396 -155572.5136 299.3898 -190155.7532 -155485.9319 299.0151 -143.4517 -112.6955 564047.9602 -2.7485 -2.8074 PRESSURE: 3855000 36.6274 -37.3121 -123.809 -37.3128 106.169 277.579 -123.808 277.579 -43.0456 GPRESSURE: 3855000 51.0654 -76.2223 -66.0971 -7.76711 146.947 258.505 -117.711 313.496 -4.35863 PRESSAVG: 3855000 -19.0603 -33.9043 -4.28308 -33.9043 8.3892 -0.0576735 -4.28305 -0.0576271 1.6507 GPRESSAVG: 3855000 -18.735 -33.6742 -3.39227 -33.5397 8.28508 -0.406958 -4.75123 -0.191735 1.24454 TIMING: 3855000 CPU: 10085.8, 0.00257305/step Wall: 10085.8, 0.00257305/step, 4.39205 hours remaining, 206.398438 MB of memory in use. ENERGY: 3855000 604.4212 1889.2703 1828.5394 95.9743 -212761.2477 18036.9885 0.0000 0.0000 34441.1705 -155864.8835 298.1599 -190306.0541 -155769.9739 299.0011 33.2504 64.5511 561395.9585 -3.0068 -3.0684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3855000 WRITING COORDINATES TO RESTART FILE AT STEP 3855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3856000 219.602 137.823 175.05 137.823 -27.8785 -55.7806 175.049 -55.7808 -46.2985 GPRESSURE: 3856000 216.244 177.619 183.057 166.265 42.1137 -131.015 179.92 29.0645 -25.3749 PRESSAVG: 3856000 19.5174 7.76258 17.5512 7.76258 7.98991 18.3999 17.5513 18.3999 2.12844 GPRESSAVG: 3856000 19.3478 7.80587 17.1669 7.45459 7.67083 18.2308 17.5369 18.4204 2.47148 TIMING: 3856000 CPU: 10089.2, 0.00333752/step Wall: 10089.2, 0.00333752/step, 5.69604 hours remaining, 206.398438 MB of memory in use. ENERGY: 3856000 609.9474 1878.4115 1820.7897 110.9521 -213022.5824 18112.1420 0.0000 0.0000 34256.0309 -156234.3089 296.5571 -190490.3398 -156136.1051 298.3981 48.4749 77.6608 561511.2229 9.8786 9.8300 LDB: ============= START OF LOAD BALANCING ============== 10093.2 LDB: ============== END OF LOAD BALANCING =============== 10093.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10093.2 LDB: ============= START OF LOAD BALANCING ============== 10093.5 LDB: Largest compute 5785 load 0.023723 is 19.9% of average load 0.119468 LDB: Average compute 0.001363 is 1.1% of average load 0.119468 LDB: TIME 10093.5 LOAD: AVG 0.119468 MAX 0.173081 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.816 MB LDB: TIME 10093.5 LOAD: AVG 0.119468 MAX 0.173081 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: TIME 10093.5 LOAD: AVG 0.119468 MAX 0.173081 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10093.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10093.5 PRESSURE: 3857000 17.9123 69.5559 66.52 69.5562 -6.86707 176.842 66.5206 176.842 70.267 GPRESSURE: 3857000 49.6309 87.1393 42.5884 97.5978 -31.5761 193.523 144.053 240.73 151.288 PRESSAVG: 3857000 12.7352 23.021 -11.9853 23.021 1.27833 10.4879 -11.9853 10.4879 -1.35414 GPRESSAVG: 3857000 12.8259 22.481 -12.2393 23.2549 1.25315 10.7136 -11.5162 10.295 -1.31336 TIMING: 3857000 CPU: 10091.8, 0.00258956/step Wall: 10091.8, 0.00258956/step, 4.41879 hours remaining, 205.101562 MB of memory in use. ENERGY: 3857000 628.2105 1885.8241 1844.6433 119.1909 -213490.3670 18330.6173 0.0000 0.0000 34537.8361 -156144.0448 298.9967 -190681.8809 -156054.5650 298.3856 27.1041 56.4477 561450.1213 4.2198 4.2552 PRESSURE: 3858000 12.6285 51.9126 -133.319 51.9128 96.964 43.789 -133.318 43.7907 108.735 GPRESSURE: 3858000 50.7587 78.9124 -52.0113 23.667 159.492 67.1521 -196.986 92.9504 104.425 PRESSAVG: 3858000 -0.150531 0.0414786 0.584566 0.0414931 6.41541 -13.0539 0.584571 -13.0538 -4.26182 GPRESSAVG: 3858000 0.018486 0.364014 0.6309 -0.169853 6.50373 -13.1722 0.336482 -12.9218 -4.20832 TIMING: 3858000 CPU: 10094.3, 0.00257093/step Wall: 10094.3, 0.00257093/step, 4.3863 hours remaining, 205.101562 MB of memory in use. ENERGY: 3858000 623.2929 1880.4930 1867.6638 98.6934 -213315.2967 18299.3242 0.0000 0.0000 34378.8630 -156166.9665 297.6205 -190545.8294 -156071.1644 298.4266 72.7759 104.8917 560345.0910 0.6677 0.7713 PRESSURE: 3859000 -81.4861 -145.006 154.247 -145.005 25.1683 100.02 154.246 100.023 -68.079 GPRESSURE: 3859000 -84.1292 -183.717 127.951 -131.738 79.8623 105.238 105.893 162.418 -19.0481 PRESSAVG: 3859000 41.5109 -13.4434 -5.11968 -13.4435 14.0112 -23.6487 -5.11967 -23.6487 -53.7493 GPRESSAVG: 3859000 41.2639 -13.7053 -5.21943 -13.291 14.2695 -23.8013 -4.99143 -23.5679 -54.0275 TIMING: 3859000 CPU: 10096.9, 0.00257009/step Wall: 10096.9, 0.00257009/step, 4.38414 hours remaining, 205.101562 MB of memory in use. ENERGY: 3859000 640.1318 1852.7941 1832.0528 120.7651 -213358.4910 18188.5549 0.0000 0.0000 34477.5373 -156246.6549 298.4747 -190724.1922 -156154.1837 297.6453 -41.4656 -7.7716 560784.4581 0.5910 0.5020 PRESSURE: 3860000 -153.31 26.0062 11.3462 26.0065 -25.8382 -49.5194 11.3459 -49.5193 -48.4957 GPRESSURE: 3860000 -124.131 25.9457 120.4 -8.38202 -5.48518 -14.2095 -32.2476 -40.8367 -11.3795 PRESSAVG: 3860000 -38.2147 -14.1837 -2.37011 -14.1838 36.1512 11.7177 -2.37009 11.7177 12.3307 GPRESSAVG: 3860000 -38.0261 -13.643 -2.14876 -14.653 35.9341 11.7571 -2.4498 11.8994 12.6922 TIMING: 3860000 CPU: 10099.5, 0.00257215/step Wall: 10099.5, 0.00257215/step, 4.38694 hours remaining, 205.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860000 627.4209 1898.8611 1837.4164 127.5300 -212951.1000 18139.0058 0.0000 0.0000 34593.9222 -155726.9436 299.4822 -190320.8659 -155636.9096 299.2721 -75.8813 -46.9985 562029.4479 3.4224 3.5334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3860000 WRITING COORDINATES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10103.6 LDB: ============== END OF LOAD BALANCING =============== 10103.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10103.6 LDB: ============= START OF LOAD BALANCING ============== 10103.8 LDB: Largest compute 5785 load 0.022301 is 18.7% of average load 0.119472 LDB: Average compute 0.001358 is 1.1% of average load 0.119472 LDB: TIME 10103.8 LOAD: AVG 0.119472 MAX 0.173586 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.18 MB LDB: TIME 10103.8 LOAD: AVG 0.119472 MAX 0.173586 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: TIME 10103.8 LOAD: AVG 0.119472 MAX 0.173586 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: ============== END OF LOAD BALANCING =============== 10103.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10103.8 PRESSURE: 3861000 -96.0735 27.4675 76.4345 27.466 95.1486 35.9335 76.4344 35.9333 -178.209 GPRESSURE: 3861000 -21.9849 -6.19842 109.338 20.3974 145.845 -39.6066 111.703 66.6001 -204.914 PRESSAVG: 3861000 13.1576 0.495841 -2.77333 0.495817 0.355911 3.9202 -2.77327 3.92021 -18.6457 GPRESSAVG: 3861000 13.1614 0.679626 -2.96245 0.609341 0.236005 3.88186 -3.13079 4.00131 -18.5432 TIMING: 3861000 CPU: 10102.1, 0.00266213/step Wall: 10102.1, 0.00266213/step, 4.53967 hours remaining, 206.019531 MB of memory in use. ENERGY: 3861000 612.4964 1907.8513 1871.6174 107.7247 -212867.5047 18015.0565 0.0000 0.0000 34356.6320 -155996.1263 297.4280 -190352.7584 -155907.6753 299.3201 -59.7112 -27.0180 561373.1435 -1.7107 -1.7152 PRESSURE: 3862000 290.258 -65.0011 -53.7388 -65.0009 219.217 -14.3283 -53.7392 -14.3303 340.686 GPRESSURE: 3862000 357.477 -71.7898 -4.25016 -75.0808 232.169 9.0088 -130.023 -25.7369 360.57 PRESSAVG: 3862000 -5.90926 -9.84458 -12.7909 -9.84458 11.7064 1.00881 -12.7909 1.00878 -7.01809 GPRESSAVG: 3862000 -5.76506 -10.1259 -12.7272 -9.77728 11.7728 1.46486 -12.7867 0.431142 -7.18669 TIMING: 3862000 CPU: 10104.7, 0.00256369/step Wall: 10104.7, 0.00256369/step, 4.3711 hours remaining, 206.222656 MB of memory in use. ENERGY: 3862000 642.3319 1867.2571 1838.0331 106.3954 -213476.8087 18664.7549 0.0000 0.0000 34609.8116 -155748.2247 299.6198 -190358.0363 -155649.8060 298.6908 283.3868 316.7385 561458.5638 -0.4070 -0.3930 PRESSURE: 3863000 -4.92148 -94.3696 -58.144 -94.3698 204.792 -40.4421 -58.1433 -40.4415 187.199 GPRESSURE: 3863000 9.82357 -102.718 -28.1818 -154.037 263.813 -124.492 -117.026 -49.5769 212.815 PRESSAVG: 3863000 -2.74368 18.3086 6.37967 18.3086 -1.508 8.83777 6.37964 8.83775 5.51193 GPRESSAVG: 3863000 -2.89261 18.156 6.31318 18.1981 -1.31171 8.41796 6.45846 9.39172 5.42852 TIMING: 3863000 CPU: 10107.3, 0.00256406/step Wall: 10107.3, 0.00256406/step, 4.37101 hours remaining, 206.425781 MB of memory in use. ENERGY: 3863000 656.7123 1923.1469 1838.2855 112.2573 -213554.4842 18405.3003 0.0000 0.0000 34746.3243 -155872.4577 300.8016 -190618.7820 -155780.7097 299.1823 129.0233 162.1505 560337.5634 0.4201 0.4081 PRESSURE: 3864000 17.4545 -109.794 -56.3027 -109.793 184.96 -174.089 -56.3016 -174.089 -232.215 GPRESSURE: 3864000 67.2468 -173.452 29.662 -32.9063 167.778 -220.908 -62.2203 -164.337 -155.524 PRESSAVG: 3864000 13.2195 -26.2724 7.43206 -26.2724 7.94647 6.99534 7.43209 6.99527 -11.5601 GPRESSAVG: 3864000 13.0344 -25.954 6.95476 -25.7867 8.08963 7.05076 7.3482 6.70677 -11.3109 TIMING: 3864000 CPU: 10109.8, 0.00257115/step Wall: 10109.8, 0.00257115/step, 4.38238 hours remaining, 206.425781 MB of memory in use. ENERGY: 3864000 622.3996 1949.3275 1804.2717 104.1472 -213023.1240 18209.9972 0.0000 0.0000 34704.1922 -155628.7886 300.4369 -190332.9809 -155529.6340 298.9788 -9.9334 26.5003 562468.5587 3.2020 3.2710 LDB: ============= START OF LOAD BALANCING ============== 10113.8 LDB: ============== END OF LOAD BALANCING =============== 10113.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10113.9 LDB: ============= START OF LOAD BALANCING ============== 10114.1 LDB: Largest compute 5785 load 0.022069 is 18.5% of average load 0.119541 LDB: Average compute 0.001359 is 1.1% of average load 0.119541 LDB: TIME 10114.1 LOAD: AVG 0.119541 MAX 0.172541 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.273 MB LDB: TIME 10114.1 LOAD: AVG 0.119541 MAX 0.172541 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.297 MB LDB: TIME 10114.1 LOAD: AVG 0.119541 MAX 0.172541 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.297 MB LDB: ============== END OF LOAD BALANCING =============== 10114.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10114.1 PRESSURE: 3865000 209.554 -46.7883 -112.36 -46.7875 54.5804 93.6918 -112.359 93.6909 190.696 GPRESSURE: 3865000 247.44 -71.1719 -81.4939 -54.7418 109.589 135.083 -149.418 -13.6892 184.541 PRESSAVG: 3865000 -6.37655 13.8604 -20.9937 13.8604 11.0241 -7.11238 -20.9937 -7.11237 -13.3686 GPRESSAVG: 3865000 -6.23552 13.9941 -20.424 13.5974 10.9113 -6.79244 -21.2988 -7.0288 -13.3063 TIMING: 3865000 CPU: 10112.4, 0.00258257/step Wall: 10112.4, 0.00258257/step, 4.40112 hours remaining, 205.085938 MB of memory in use. ENERGY: 3865000 681.2250 1916.0146 1847.5144 112.9153 -213040.8223 18460.3005 0.0000 0.0000 34425.3606 -155597.4917 298.0230 -190022.8523 -155504.5559 299.7186 151.6101 180.5234 564082.9398 -2.9070 -2.8768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3865000 WRITING COORDINATES TO RESTART FILE AT STEP 3865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3866000 -143.071 -53.1557 -11.4472 -53.1567 -9.96986 57.3493 -11.4477 57.3489 -2.12321 GPRESSURE: 3866000 -121.675 -90.4399 36.1318 -21.1245 69.8937 51.2537 -13.7117 48.0364 -7.78123 PRESSAVG: 3866000 10.8317 9.94095 5.45549 9.94096 -3.58492 -5.83694 5.45547 -5.83698 -7.75006 GPRESSAVG: 3866000 10.6973 9.80291 5.37696 10.078 -3.43676 -5.67973 5.49338 -5.9424 -7.99852 TIMING: 3866000 CPU: 10115, 0.0025839/step Wall: 10115, 0.0025839/step, 4.40269 hours remaining, 205.605469 MB of memory in use. ENERGY: 3866000 616.9732 1959.7933 1827.8546 103.8613 -212358.5143 17867.2230 0.0000 0.0000 34590.8632 -155391.9458 299.4558 -189982.8090 -155291.2591 299.7774 -51.7213 -19.8541 562353.5043 -0.1677 -0.2460 PRESSURE: 3867000 -146.227 78.9535 201.207 78.9537 -51.089 -2.63971 201.208 -2.63936 269.632 GPRESSURE: 3867000 -123.567 43.5043 154.9 104.307 4.25101 22.4448 124.94 -55.5912 304.347 PRESSAVG: 3867000 -10.7517 12.8592 -16.7024 12.8591 -13.3581 4.98507 -16.7024 4.98507 26.3906 GPRESSAVG: 3867000 -10.8953 12.5858 -16.9341 12.8279 -13.6305 4.62502 -16.4015 5.1534 26.5658 TIMING: 3867000 CPU: 10117.6, 0.00256623/step Wall: 10117.6, 0.00256623/step, 4.37186 hours remaining, 205.605469 MB of memory in use. ENERGY: 3867000 634.9370 1871.2048 1847.2827 100.7637 -213015.7829 18184.0283 0.0000 0.0000 34611.2587 -155766.3077 299.6323 -190377.5665 -155672.6911 299.7165 24.1052 61.6770 560665.0598 0.7603 0.6800 PRESSURE: 3868000 152.677 91.0806 -36.8911 91.0816 62.1132 72.0499 -36.8914 72.0487 208.327 GPRESSURE: 3868000 148.943 41.4557 -19.9748 118.765 94.9788 111.222 28.9555 59.2831 266.035 PRESSAVG: 3868000 19.8837 36.8808 -28.3588 36.8808 -43.0258 -0.716828 -28.3588 -0.71681 24.1089 GPRESSAVG: 3868000 19.9887 37.3738 -28.4146 36.551 -43.0921 -0.237209 -28.826 -1.0624 23.9855 TIMING: 3868000 CPU: 10120.1, 0.00257244/step Wall: 10120.1, 0.00257244/step, 4.38173 hours remaining, 205.605469 MB of memory in use. ENERGY: 3868000 615.9768 1865.8218 1836.9868 112.5800 -213145.8006 18247.0030 0.0000 0.0000 34656.2718 -155811.1604 300.0220 -190467.4321 -155708.5277 299.6359 141.0390 169.9856 559485.0025 0.3223 0.2940 LDB: ============= START OF LOAD BALANCING ============== 10124.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10124.2 LDB: =============== DONE WITH MIGRATION ================ 10124.2 LDB: ============= START OF LOAD BALANCING ============== 10124.4 LDB: Largest compute 5796 load 0.022104 is 18.5% of average load 0.119524 LDB: Average compute 0.001363 is 1.1% of average load 0.119524 LDB: TIME 10124.4 LOAD: AVG 0.119524 MAX 0.174515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.684 MB LDB: TIME 10124.4 LOAD: AVG 0.119524 MAX 0.174515 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.758 MB LDB: TIME 10124.4 LOAD: AVG 0.119524 MAX 0.174515 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10124.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10124.4 PRESSURE: 3869000 116.856 -66.1162 -75.8863 -66.1172 195.288 -97.3446 -75.8867 -97.3447 -50.9421 GPRESSURE: 3869000 222.718 -62.1941 -31.5897 -80.201 149.597 -40.6598 -57.288 -152.977 -16.8085 PRESSAVG: 3869000 -1.62703 -9.38633 5.40487 -9.38635 -31.6086 -16.4643 5.40489 -16.4642 49.8208 GPRESSAVG: 3869000 -1.71969 -10.0018 5.315 -9.13411 -31.6346 -16.5459 5.32845 -16.4903 49.877 TIMING: 3869000 CPU: 10122.7, 0.00258389/step Wall: 10122.7, 0.00258389/step, 4.40051 hours remaining, 205.875000 MB of memory in use. ENERGY: 3869000 628.4206 1825.9190 1844.1321 105.3255 -212826.0283 18123.3250 0.0000 0.0000 34702.4518 -155596.4543 300.4218 -190298.9061 -155500.3321 298.9243 87.0675 118.5023 560238.4692 5.5284 5.5076 PRESSURE: 3870000 78.9538 -37.221 97.8998 -37.2205 363.611 -138.187 97.8992 -138.188 -36.1511 GPRESSURE: 3870000 116.395 -13.0957 28.2205 -34.6186 332.742 -130.253 74.2473 -143.442 55.7094 PRESSAVG: 3870000 23.7852 4.60007 -7.63254 4.60007 -11.63 3.52053 -7.63256 3.52051 -0.0925234 GPRESSAVG: 3870000 23.9171 5.00428 -7.38007 4.09586 -11.3462 3.1297 -7.31614 3.92366 -0.280883 TIMING: 3870000 CPU: 10125.3, 0.00257112/step Wall: 10125.3, 0.00257112/step, 4.37804 hours remaining, 205.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870000 628.9486 1865.4672 1856.9891 103.6202 -213307.1294 18373.3178 0.0000 0.0000 34405.6710 -156073.1155 297.8525 -190478.7865 -155974.5328 299.0238 135.4712 168.2821 561924.7934 4.0209 4.0967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3870000 WRITING COORDINATES TO RESTART FILE AT STEP 3870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3871000 9.22678 -92.4228 -90.5902 -92.4223 -155.53 -10.1659 -90.5911 -10.1648 -62.0635 GPRESSURE: 3871000 63.2479 -101.207 -65.5757 -57.8334 -71.9384 -113.669 -126.647 0.56151 -96.7022 PRESSAVG: 3871000 -23.2911 -11.5449 -22.5664 -11.5449 43.4681 -12.3861 -22.5665 -12.3861 -0.867322 GPRESSAVG: 3871000 -23.4421 -11.0715 -22.7947 -11.6149 43.4046 -12.3922 -22.2104 -12.0699 -0.849971 TIMING: 3871000 CPU: 10128.2, 0.0029137/step Wall: 10128.2, 0.0029137/step, 4.96057 hours remaining, 206.039062 MB of memory in use. ENERGY: 3871000 646.2793 1888.9794 1854.4396 117.2222 -213421.7864 18115.0061 0.0000 0.0000 34705.2101 -156094.6498 300.4457 -190799.8599 -156004.8696 298.3355 -69.4557 -35.1309 560791.9260 6.4366 6.3709 PRESSURE: 3872000 -6.5538 -4.97765 -148.886 -4.97793 21.6616 181.105 -148.889 181.105 80.569 GPRESSURE: 3872000 5.95117 31.6583 -147.521 -59.6984 42.6192 221.671 -129.23 191.575 151.933 PRESSAVG: 3872000 26.3644 27.4984 -14.9062 27.4984 -16.7797 3.20279 -14.9062 3.2028 -9.20498 GPRESSAVG: 3872000 26.2312 27.3776 -14.8301 27.5773 -16.8345 3.77782 -15.2385 2.98374 -9.31226 TIMING: 3872000 CPU: 10130.8, 0.00256233/step Wall: 10130.8, 0.00256233/step, 4.36165 hours remaining, 206.039062 MB of memory in use. ENERGY: 3872000 656.6754 1821.9253 1864.1164 90.8886 -213133.0672 18244.9828 0.0000 0.0000 34403.5006 -156050.9782 297.8337 -190454.4788 -155959.8731 298.8444 31.8923 66.8344 561666.8873 0.1266 0.0282 LDB: ============= START OF LOAD BALANCING ============== 10134.8 LDB: ============== END OF LOAD BALANCING =============== 10134.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10134.8 LDB: ============= START OF LOAD BALANCING ============== 10135 LDB: Largest compute 5785 load 0.021663 is 18.1% of average load 0.119542 LDB: Average compute 0.001362 is 1.1% of average load 0.119542 LDB: TIME 10135 LOAD: AVG 0.119542 MAX 0.170599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 10135 LOAD: AVG 0.119542 MAX 0.170599 PROXIES: TOTAL 1090 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: TIME 10135 LOAD: AVG 0.119542 MAX 0.170599 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: ============== END OF LOAD BALANCING =============== 10135 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10135.1 PRESSURE: 3873000 -91.3101 -32.1381 -138.878 -32.1376 -476.443 4.78689 -138.88 4.7875 -192.357 GPRESSURE: 3873000 -25.6532 -56.919 -152.386 85.223 -423.979 -20.1611 -142.74 -22.4094 -233.523 PRESSAVG: 3873000 29.685 2.72388 -24.5797 2.72388 -9.52852 20.6889 -24.5797 20.6889 14.4665 GPRESSAVG: 3873000 29.7682 2.97584 -24.8402 2.39213 -9.41714 20.3996 -24.2982 21.0463 14.0859 TIMING: 3873000 CPU: 10133.3, 0.00257518/step Wall: 10133.3, 0.00257518/step, 4.38281 hours remaining, 207.210938 MB of memory in use. ENERGY: 3873000 646.7369 1899.8152 1836.5421 100.4834 -212219.7178 17525.8522 0.0000 0.0000 34429.8042 -155780.4839 298.0615 -190210.2881 -155685.6409 298.7096 -253.3700 -227.7184 562446.8532 11.5410 11.4790 PRESSURE: 3874000 109.539 28.0635 58.5215 28.0632 72.6607 -89.9052 58.5204 -89.9053 95.4419 GPRESSURE: 3874000 171.104 12.9451 36.1952 94.6046 70.9081 -184.375 100.092 -119.581 139.326 PRESSAVG: 3874000 -30.981 -0.882589 14.7659 -0.882594 -29.096 5.97266 14.7659 5.97264 62.925 GPRESSAVG: 3874000 -31.1331 -1.0192 15.124 -0.776776 -29.1994 5.96603 14.6519 6.05281 63.2017 TIMING: 3874000 CPU: 10135.9, 0.00256111/step Wall: 10135.9, 0.00256111/step, 4.35815 hours remaining, 207.210938 MB of memory in use. ENERGY: 3874000 648.6633 1829.7264 1858.7516 108.7421 -213283.9095 18257.9909 0.0000 0.0000 34637.0150 -155943.0202 299.8553 -190580.0351 -155846.0961 298.7986 92.5473 127.1126 560574.7365 0.9493 0.9564 PRESSURE: 3875000 -88.8169 -127.204 141.129 -127.205 -22.9352 56.134 141.13 56.134 -159.43 GPRESSURE: 3875000 -57.967 -9.81591 99.9362 -231.832 -13.1389 25.4488 114.565 70.7327 -100.828 PRESSAVG: 3875000 20.2183 9.23807 2.65988 9.23806 -20.7309 4.19769 2.65987 4.19771 -1.126 GPRESSAVG: 3875000 20.1506 9.06683 2.80026 9.31827 -20.684 4.30134 2.53331 4.34398 -1.07171 TIMING: 3875000 CPU: 10138.5, 0.00256428/step Wall: 10138.5, 0.00256427/step, 4.36282 hours remaining, 207.355469 MB of memory in use. ENERGY: 3875000 616.4075 1906.3505 1826.5635 98.8309 -212698.2645 18082.9718 0.0000 0.0000 34675.7433 -155491.3971 300.1906 -190167.1404 -155393.6706 299.5770 -90.3940 -57.3112 562168.1364 -0.5462 -0.5350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3875000 WRITING COORDINATES TO RESTART FILE AT STEP 3875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3876000 450.27 -137.159 -38.4407 -137.159 237.218 -107.999 -38.4406 -107.998 107.508 GPRESSURE: 3876000 464.876 -124.337 -70.7492 -108.582 267.47 -87.342 9.80895 -82.0111 163.689 PRESSAVG: 3876000 27.0407 -12.5728 -13.8539 -12.5728 34.2874 2.27893 -13.8539 2.27894 -55.2644 GPRESSAVG: 3876000 27.0107 -12.3406 -13.9499 -12.5089 34.1448 2.54505 -13.6465 2.4148 -55.343 TIMING: 3876000 CPU: 10141.1, 0.00265606/step Wall: 10141.1, 0.00265606/step, 4.51825 hours remaining, 207.558594 MB of memory in use. ENERGY: 3876000 609.8198 1874.6400 1808.6168 107.1100 -213285.7412 18755.4973 0.0000 0.0000 34686.8852 -155443.1722 300.2870 -190130.0574 -155343.7061 300.2027 264.9984 298.6783 562062.1607 2.0212 1.9375 LDB: ============= START OF LOAD BALANCING ============== 10145.1 LDB: ============== END OF LOAD BALANCING =============== 10145.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10145.1 LDB: ============= START OF LOAD BALANCING ============== 10145.4 LDB: Largest compute 5797 load 0.021616 is 18.1% of average load 0.119646 LDB: Average compute 0.001363 is 1.1% of average load 0.119646 LDB: TIME 10145.4 LOAD: AVG 0.119646 MAX 0.17144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.199 MB LDB: TIME 10145.4 LOAD: AVG 0.119646 MAX 0.17144 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.199 MB LDB: TIME 10145.4 LOAD: AVG 0.119646 MAX 0.17144 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10145.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10145.4 PRESSURE: 3877000 96.8716 -65.4477 228.11 -65.4479 167.487 -120.637 228.11 -120.635 54.0788 GPRESSURE: 3877000 136.828 -168.451 182.947 -1.66093 149.995 -98.3465 217.346 -123.283 118.776 PRESSAVG: 3877000 -24.958 -36.463 0.814748 -36.463 38.2387 40.3005 0.814757 40.3005 2.61441 GPRESSAVG: 3877000 -24.9103 -36.5453 0.96445 -36.4448 38.6315 40.1125 0.498149 40.2107 2.20046 TIMING: 3877000 CPU: 10143.7, 0.00258153/step Wall: 10143.7, 0.00258153/step, 4.39075 hours remaining, 205.613281 MB of memory in use. ENERGY: 3877000 662.9136 1890.5497 1816.6476 94.7598 -213120.7454 18411.9341 0.0000 0.0000 34554.8065 -155689.1342 299.1436 -190243.9407 -155589.9295 299.9886 106.1460 135.1995 562007.1810 5.2984 5.3072 PRESSURE: 3878000 202.153 124.281 64.8934 124.281 -14.0369 37.6098 64.8939 37.6111 63.909 GPRESSURE: 3878000 230.163 261.821 -2.42902 138.208 -12.7771 43.6034 155.632 40.7254 139.928 PRESSAVG: 3878000 -14.1995 -6.52228 -7.88738 -6.52226 2.01435 19.9894 -7.88741 19.9894 21.0828 GPRESSAVG: 3878000 -14.2661 -6.16011 -7.94864 -6.50241 1.84524 19.9264 -7.91501 20.1858 21.0848 TIMING: 3878000 CPU: 10146.3, 0.00257482/step Wall: 10146.3, 0.00257482/step, 4.37862 hours remaining, 205.816406 MB of memory in use. ENERGY: 3878000 655.9430 1818.6026 1835.1925 103.8971 -212906.8312 18235.9121 0.0000 0.0000 34561.5785 -155695.7054 299.2022 -190257.2839 -155600.9388 299.5624 84.0082 119.1045 559808.7138 2.9659 2.8880 PRESSURE: 3879000 -331.156 27.3874 -89.6282 27.3881 44.3066 -52.8413 -89.6287 -52.8414 174.019 GPRESSURE: 3879000 -294.821 -24.8076 -122.43 41.1536 115.261 -57.1757 -78.0531 -82.8263 169.09 PRESSAVG: 3879000 -40.7983 33.9418 4.72298 33.9419 22.1836 3.27338 4.72303 3.27337 20.7349 GPRESSAVG: 3879000 -40.9169 33.6894 4.59349 34.039 22.4087 3.13968 5.04674 3.37664 20.8357 TIMING: 3879000 CPU: 10148.9, 0.00257829/step Wall: 10148.9, 0.00257829/step, 4.3838 hours remaining, 205.816406 MB of memory in use. ENERGY: 3879000 631.9292 1909.4997 1847.4771 104.7451 -212643.2049 18062.4423 0.0000 0.0000 34637.6840 -155449.4275 299.8611 -190087.1115 -155360.3523 299.3682 -37.6104 -3.4903 562992.5044 0.7067 0.7758 PRESSURE: 3880000 188.323 16.281 41.6109 16.2811 -63.6579 -55.6683 41.611 -55.6686 -179.651 GPRESSURE: 3880000 236.294 52.2451 78.1382 34.9716 -41.1989 3.09992 7.1125 -19.4377 -139.249 PRESSAVG: 3880000 -14.4429 -11.0948 -6.83699 -11.0948 11.7619 19.4343 -6.837 19.4343 8.22704 GPRESSAVG: 3880000 -14.4028 -10.6863 -6.7707 -11.1259 11.5439 19.509 -6.94597 19.3817 8.35983 TIMING: 3880000 CPU: 10151.4, 0.0025759/step Wall: 10151.4, 0.0025759/step, 4.37903 hours remaining, 205.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880000 626.3240 1886.9756 1822.3995 103.4576 -212416.9478 17959.6382 0.0000 0.0000 34467.5839 -155550.5690 298.3885 -190018.1528 -155458.6373 299.6613 -18.3286 18.6153 564150.7487 1.8487 1.8337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3880000 WRITING COORDINATES TO RESTART FILE AT STEP 3880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10155.5 LDB: ============== END OF LOAD BALANCING =============== 10155.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10155.5 LDB: ============= START OF LOAD BALANCING ============== 10155.8 LDB: Largest compute 5796 load 0.023506 is 19.7% of average load 0.119588 LDB: Average compute 0.001362 is 1.1% of average load 0.119588 LDB: TIME 10155.8 LOAD: AVG 0.119588 MAX 0.173261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.938 MB LDB: TIME 10155.8 LOAD: AVG 0.119588 MAX 0.173261 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: TIME 10155.8 LOAD: AVG 0.119588 MAX 0.173261 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: ============== END OF LOAD BALANCING =============== 10155.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10155.8 PRESSURE: 3881000 -29.1303 22.2367 71.5834 22.238 31.5083 -32.2628 71.5832 -32.2629 -166.982 GPRESSURE: 3881000 26.4559 82.1225 100.122 -46.9894 54.7198 -35.6929 48.1448 26.0993 -157.28 PRESSAVG: 3881000 17.9643 -35.939 -7.31347 -35.939 -15.0798 -6.73835 -7.31345 -6.73832 -7.8438 GPRESSAVG: 3881000 17.7671 -35.8421 -7.10428 -36.416 -14.8384 -6.66848 -7.38868 -7.21262 -7.73966 TIMING: 3881000 CPU: 10154.1, 0.00262914/step Wall: 10154.1, 0.00262914/step, 4.46881 hours remaining, 207.183594 MB of memory in use. ENERGY: 3881000 627.6880 1860.0445 1854.7184 112.7344 -212679.2275 18124.8217 0.0000 0.0000 34636.9289 -155462.2917 299.8546 -190099.2206 -155371.2706 300.2568 -54.8680 -25.3680 563166.6736 -1.6531 -1.6037 PRESSURE: 3882000 91.9138 -34.6707 186.217 -34.6702 129.995 30.2512 186.218 30.2511 123.389 GPRESSURE: 3882000 110.102 -34.5604 154.527 -51.8468 256.85 -16.6441 174.647 -34.5578 85.1396 PRESSAVG: 3882000 10.5859 -12.6954 7.81395 -12.6954 -13.9488 -2.38534 7.81404 -2.38534 -0.474972 GPRESSAVG: 3882000 10.5773 -13.4944 7.66331 -12.0027 -14.0283 -3.10968 7.68295 -2.07914 -0.0764127 TIMING: 3882000 CPU: 10156.6, 0.00257245/step Wall: 10156.6, 0.00257245/step, 4.37173 hours remaining, 207.457031 MB of memory in use. ENERGY: 3882000 644.7221 1873.2631 1846.4526 109.6081 -212975.3593 18325.7463 0.0000 0.0000 34639.6417 -155535.9253 299.8780 -190175.5670 -155438.5803 299.6639 115.0991 150.6972 561453.1689 -1.2793 -1.1758 PRESSURE: 3883000 -103.436 -190.422 8.33289 -190.422 -10.0048 -30.0009 8.33247 -30.0008 -19.9724 GPRESSURE: 3883000 -33.7633 -201.364 21.4053 -191.779 20.1217 -31.4551 11.5599 72.5974 -24.9897 PRESSAVG: 3883000 -16.6311 -9.19845 -17.0859 -9.19846 6.62954 -6.82728 -17.0859 -6.82722 6.76451 GPRESSAVG: 3883000 -16.5711 -8.43436 -17.1432 -9.99338 6.586 -6.51174 -16.9251 -6.74587 6.8441 TIMING: 3883000 CPU: 10159.2, 0.00256319/step Wall: 10159.2, 0.00256319/step, 4.35529 hours remaining, 207.457031 MB of memory in use. ENERGY: 3883000 631.7105 1870.2155 1835.3182 118.3808 -212602.3438 18055.8759 0.0000 0.0000 34671.6265 -155419.2165 300.1549 -190090.8430 -155321.3601 299.7487 -44.4709 -12.8771 561789.7075 -1.0790 -1.0470 PRESSURE: 3884000 -145.146 90.2157 102.001 90.2157 209.048 -177.586 102 -177.586 -147.458 GPRESSURE: 3884000 -85.7682 51.6763 148.035 66.8795 185.811 -167.469 97.6064 -220.409 -89.3982 PRESSAVG: 3884000 -47.4498 -11.2929 15.4097 -11.2929 30.3743 -2.35668 15.4097 -2.3567 30.6347 GPRESSAVG: 3884000 -47.0539 -11.7489 15.5619 -11.2048 30.19 -2.00137 14.9929 -2.38037 30.4585 TIMING: 3884000 CPU: 10161.8, 0.00257017/step Wall: 10161.8, 0.00257017/step, 4.36643 hours remaining, 207.457031 MB of memory in use. ENERGY: 3884000 638.0809 1872.7024 1817.2403 108.3806 -212985.0710 18091.3933 0.0000 0.0000 34721.0775 -155736.1961 300.5830 -190457.2736 -155641.0706 299.8835 -27.8521 3.5481 561162.7249 4.5197 4.5315 LDB: ============= START OF LOAD BALANCING ============== 10165.8 LDB: ============== END OF LOAD BALANCING =============== 10165.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10165.8 LDB: ============= START OF LOAD BALANCING ============== 10166.1 LDB: Largest compute 5797 load 0.022253 is 18.6% of average load 0.119665 LDB: Average compute 0.001369 is 1.1% of average load 0.119665 LDB: TIME 10166.1 LOAD: AVG 0.119665 MAX 0.173574 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.59 MB LDB: TIME 10166.1 LOAD: AVG 0.119665 MAX 0.173574 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.719 MB LDB: TIME 10166.1 LOAD: AVG 0.119665 MAX 0.173574 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.719 MB LDB: ============== END OF LOAD BALANCING =============== 10166.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10166.1 PRESSURE: 3885000 -173.258 111.906 -67.3311 111.905 17.1827 -4.15575 -67.3309 -4.15446 -198.634 GPRESSURE: 3885000 -77.9348 77.7531 -103.45 139.006 49.2794 -64.338 -102.376 34.7742 -236.062 PRESSAVG: 3885000 -17.3645 -16.4163 -32.0687 -16.4164 40.1447 -15.0242 -32.0687 -15.0242 -16.5653 GPRESSAVG: 3885000 -17.5737 -16.4613 -31.5696 -16.5853 40.3858 -15.3614 -31.9396 -15.1988 -16.6692 TIMING: 3885000 CPU: 10164.4, 0.00259034/step Wall: 10164.4, 0.00259034/step, 4.39998 hours remaining, 205.128906 MB of memory in use. ENERGY: 3885000 661.6168 1826.9802 1840.9374 105.8146 -213068.7509 18183.6004 0.0000 0.0000 34607.9804 -155841.8212 299.6039 -190449.8016 -155747.6742 298.7086 -118.2367 -88.2390 562112.4618 2.0716 2.0476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3885000 WRITING COORDINATES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3886000 130.022 91.5647 25.6562 91.5647 -51.8842 -34.8534 25.6564 -34.8538 62.4309 GPRESSURE: 3886000 121.735 -6.06601 7.07118 62.9356 -33.505 38.2082 57.7616 -81.9411 148.964 PRESSAVG: 3886000 -23.7707 20.7837 -26.0458 20.7837 22.2677 -1.99625 -26.0459 -1.99627 5.53555 GPRESSAVG: 3886000 -23.6335 20.8437 -26.2194 20.3982 21.8085 -2.1096 -26.0782 -1.95115 5.71503 TIMING: 3886000 CPU: 10166.9, 0.00258128/step Wall: 10166.9, 0.00258128/step, 4.38388 hours remaining, 205.128906 MB of memory in use. ENERGY: 3886000 630.4240 1910.1497 1835.0685 100.9127 -212846.6925 18287.4164 0.0000 0.0000 34300.7149 -155782.0062 296.9439 -190082.7212 -155685.2198 299.0089 46.8563 79.0646 563038.6281 1.3442 1.2967 PRESSURE: 3887000 -17.3989 -78.5398 10.631 -78.5397 152.108 -135.774 10.631 -135.774 20.096 GPRESSURE: 3887000 75.335 -76.2962 36.0242 -74.8979 126.425 -180.107 -12.4585 -91.0198 39.3933 PRESSAVG: 3887000 -45.9663 7.38005 1.37066 7.38005 47.8725 -15.2671 1.37066 -15.2671 19.0524 GPRESSAVG: 3887000 -45.8246 7.54433 1.43206 7.85275 48.0572 -15.476 1.31595 -14.7916 18.684 TIMING: 3887000 CPU: 10169.5, 0.00256361/step Wall: 10169.5, 0.00256361/step, 4.35315 hours remaining, 205.128906 MB of memory in use. ENERGY: 3887000 651.9110 1883.3428 1850.7076 106.0677 -213049.3580 18366.1174 0.0000 0.0000 34653.0242 -155538.1872 299.9939 -190191.2115 -155446.3512 299.6061 51.6017 80.3845 561823.4266 6.9862 6.9722 PRESSURE: 3888000 -7.08315 -89.1661 -68.7984 -89.1654 -220.367 2.80925 -68.7992 2.80738 -6.99249 GPRESSURE: 3888000 -25.2478 -146.482 -48.5462 -49.4066 -150.864 28.3404 -63.3383 15.3193 39.7577 PRESSAVG: 3888000 13.4886 21.584 2.9496 21.584 30.8532 -1.56687 2.94959 -1.56687 -41.8491 GPRESSAVG: 3888000 13.4258 21.5629 2.75097 21.4507 31.1038 -1.28239 3.30127 -1.62098 -41.8185 TIMING: 3888000 CPU: 10172.1, 0.0025618/step Wall: 10172.1, 0.0025618/step, 4.34937 hours remaining, 205.128906 MB of memory in use. ENERGY: 3888000 653.2457 1828.3309 1876.2729 116.4364 -212851.8942 18125.2101 0.0000 0.0000 34758.3996 -155493.9985 300.9061 -190252.3981 -155406.6180 299.5767 -78.1476 -45.4514 562794.2964 0.8309 0.9037 LDB: ============= START OF LOAD BALANCING ============== 10176.1 LDB: ============== END OF LOAD BALANCING =============== 10176.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10176.1 LDB: ============= START OF LOAD BALANCING ============== 10176.3 LDB: Largest compute 5796 load 0.022446 is 18.8% of average load 0.119538 LDB: Average compute 0.001370 is 1.1% of average load 0.119538 LDB: TIME 10176.3 LOAD: AVG 0.119538 MAX 0.17102 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.441 MB LDB: TIME 10176.3 LOAD: AVG 0.119538 MAX 0.17102 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.645 MB LDB: TIME 10176.3 LOAD: AVG 0.119538 MAX 0.17102 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.645 MB LDB: ============== END OF LOAD BALANCING =============== 10176.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10176.4 PRESSURE: 3889000 -274.043 106.742 176.038 106.743 -13.7833 133.745 176.038 133.745 -15.4143 GPRESSURE: 3889000 -214.102 195.008 195.225 69.8207 17.8294 118.014 92.4933 148.178 -11.93 PRESSAVG: 3889000 17.1336 -22.734 28.0067 -22.734 -4.07216 24.7084 28.0067 24.7085 -6.99922 GPRESSAVG: 3889000 17.294 -22.7206 28.0659 -22.7717 -3.94564 24.8026 27.6237 24.3647 -7.25015 TIMING: 3889000 CPU: 10174.6, 0.00258/step Wall: 10174.6, 0.00258/step, 4.37956 hours remaining, 206.855469 MB of memory in use. ENERGY: 3889000 617.1354 1895.0544 1839.6040 106.5342 -212590.3539 17975.2983 0.0000 0.0000 34254.6186 -155902.1091 296.5449 -190156.7277 -155801.3914 298.9328 -101.0801 -69.4007 563044.2394 2.0207 2.0327 PRESSURE: 3890000 102.948 100.694 241.379 100.694 -194.724 113.432 241.379 113.431 -212.85 GPRESSURE: 3890000 121.989 97.6203 301.12 71.2604 -173.79 98.443 141.971 169.919 -159.712 PRESSAVG: 3890000 3.66728 -42.5681 32.5321 -42.5682 4.537 -29.2389 32.532 -29.2389 16.6265 GPRESSAVG: 3890000 3.62942 -42.4537 32.5155 -42.6472 4.66373 -29.4668 32.8475 -28.6684 16.8517 TIMING: 3890000 CPU: 10177.2, 0.00256872/step Wall: 10177.2, 0.00256872/step, 4.35969 hours remaining, 207.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890000 640.0294 1894.3652 1832.0861 100.0577 -212693.1148 18072.7979 0.0000 0.0000 34827.9535 -155325.8251 301.5083 -190153.7785 -155234.0907 299.4058 -101.5422 -70.5044 563877.7045 8.2769 8.3816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3890000 WRITING COORDINATES TO RESTART FILE AT STEP 3890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3891000 -170.556 27.2127 114.913 27.2126 9.56551 19.1124 114.914 19.1128 -122.493 GPRESSURE: 3891000 -131.797 26.1819 148.654 52.9603 37.0723 45.7132 146.329 11.0664 -92.8247 PRESSAVG: 3891000 -9.3177 19.3764 6.14304 19.3764 -15.3859 2.95547 6.14305 2.95543 19.1718 GPRESSAVG: 3891000 -9.15942 19.2943 6.0363 19.2036 -15.822 3.08848 6.20981 2.58128 19.4134 TIMING: 3891000 CPU: 10179.8, 0.00262389/step Wall: 10179.8, 0.00262389/step, 4.4526 hours remaining, 207.468750 MB of memory in use. ENERGY: 3891000 669.1775 1896.3048 1839.8839 103.6079 -212430.9230 17919.1284 0.0000 0.0000 34631.5666 -155371.2537 299.8081 -190002.8203 -155275.9898 300.3748 -94.4945 -62.5165 562052.3068 -1.8439 -1.8560 PRESSURE: 3892000 203.53 -78.7397 147.836 -78.7382 -223.437 -44.2723 147.836 -44.272 11.9088 GPRESSURE: 3892000 209.914 -28.2748 149.703 -31.5255 -196.989 -51.8248 183.236 -55.7562 85.429 PRESSAVG: 3892000 -3.74985 24.6242 36.6433 24.6242 17.0195 6.70956 36.6433 6.70953 -20.1062 GPRESSAVG: 3892000 -3.99873 24.7326 37.0079 24.9399 17.0841 6.48567 36.45 6.51709 -20.0548 TIMING: 3892000 CPU: 10182.4, 0.00256993/step Wall: 10182.4, 0.00256993/step, 4.36031 hours remaining, 207.468750 MB of memory in use. ENERGY: 3892000 611.1842 1836.1075 1829.3498 98.1067 -212712.7442 18239.1581 0.0000 0.0000 34746.7052 -155352.1327 300.8049 -190098.8379 -155264.2690 300.1685 -2.6661 32.7845 562312.0939 -2.2789 -2.3231 LDB: ============= START OF LOAD BALANCING ============== 10186.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10186.4 LDB: =============== DONE WITH MIGRATION ================ 10186.4 LDB: ============= START OF LOAD BALANCING ============== 10186.7 LDB: Largest compute 5796 load 0.022516 is 18.8% of average load 0.119492 LDB: Average compute 0.001366 is 1.1% of average load 0.119492 LDB: TIME 10186.7 LOAD: AVG 0.119492 MAX 0.175465 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.074 MB LDB: TIME 10186.7 LOAD: AVG 0.119492 MAX 0.175465 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.074 MB LDB: TIME 10186.7 LOAD: AVG 0.119492 MAX 0.175465 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.074 MB LDB: ============== END OF LOAD BALANCING =============== 10186.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10186.7 PRESSURE: 3893000 -184.024 -122.269 -87.5572 -122.27 -82.4356 -163.932 -87.5569 -163.931 106.733 GPRESSURE: 3893000 -183.239 -51.4934 -121.765 -127.177 -43.1651 -183.644 -63.0478 -128.003 161.549 PRESSAVG: 3893000 8.23816 12.6755 -11.608 12.6754 19.7674 -12.1025 -11.608 -12.1025 -11.4638 GPRESSAVG: 3893000 8.33329 12.5319 -11.6342 12.767 19.7154 -12.0383 -11.2648 -12.1115 -11.4241 TIMING: 3893000 CPU: 10185, 0.0025861/step Wall: 10185, 0.0025861/step, 4.38704 hours remaining, 205.277344 MB of memory in use. ENERGY: 3893000 674.8966 1918.8110 1823.9859 109.0167 -212535.2302 18032.4528 0.0000 0.0000 34797.6007 -155178.4665 301.2455 -189976.0672 -155087.3920 300.2919 -53.2423 -21.6183 561509.2304 5.5139 5.5415 PRESSURE: 3894000 -177.491 66.4994 -24.7612 66.4996 -43.5984 226.851 -24.7618 226.85 20.9132 GPRESSURE: 3894000 -117.641 77.3727 5.63776 -32.1583 -77.2614 319.675 -15.3558 172.474 90.8826 PRESSAVG: 3894000 27.3712 13.5679 -16.8721 13.5679 13.719 7.96943 -16.8721 7.96945 -32.4879 GPRESSAVG: 3894000 27.1477 13.688 -16.6933 13.4062 13.8844 8.02512 -17.3814 8.07952 -32.2364 TIMING: 3894000 CPU: 10187.6, 0.00256952/step Wall: 10187.6, 0.00256952/step, 4.35819 hours remaining, 205.480469 MB of memory in use. ENERGY: 3894000 625.3916 1890.9813 1825.6853 99.8543 -212212.5905 18002.8053 0.0000 0.0000 34721.2342 -155046.6385 300.5844 -189767.8727 -154945.4122 300.6857 -66.7254 -34.6734 563175.6236 2.8674 2.9319 PRESSURE: 3895000 -203.898 -60.2352 19.6332 -60.2333 -171.368 25.1486 19.6336 25.1486 129.674 GPRESSURE: 3895000 -111.2 -6.1704 -4.18538 -37.558 -156.666 72.362 5.74239 76.2975 123.034 PRESSAVG: 3895000 -19.0583 -20.8245 11.0347 -20.8244 12.8603 12.0618 11.0347 12.0618 12.0572 GPRESSAVG: 3895000 -19.1721 -20.8934 10.9415 -20.5404 12.9236 11.7011 10.9991 12.4988 11.8933 TIMING: 3895000 CPU: 10190.1, 0.00256634/step Wall: 10190.1, 0.00256634/step, 4.35208 hours remaining, 205.480469 MB of memory in use. ENERGY: 3895000 634.5362 1914.6327 1844.5522 106.4930 -212291.6878 17959.8483 0.0000 0.0000 34857.3545 -154974.2708 301.7628 -189831.6254 -154878.9985 300.9549 -81.8640 -48.2775 564639.7119 1.9530 1.8816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3895000 WRITING COORDINATES TO RESTART FILE AT STEP 3895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3896000 135.407 -149.823 24.76 -149.825 29.4707 -89.5882 24.7603 -89.5876 310.645 GPRESSURE: 3896000 175.52 -150.309 3.8953 -161.954 49.3386 -194.118 -72.8846 -28.3738 340.393 PRESSAVG: 3896000 26.4183 6.48295 -13.5049 6.48295 -6.77245 24.2706 -13.5049 24.2706 -19.4977 GPRESSAVG: 3896000 26.512 6.12132 -13.7719 6.47277 -6.9011 24.263 -13.6836 24.409 -19.6562 TIMING: 3896000 CPU: 10192.7, 0.00260218/step Wall: 10192.7, 0.00260218/step, 4.41214 hours remaining, 205.480469 MB of memory in use. ENERGY: 3896000 599.5526 1854.7568 1838.4199 104.9883 -212990.7239 18341.9721 0.0000 0.0000 34873.7946 -155377.2396 301.9051 -190251.0342 -155269.6238 300.8222 158.5076 188.4172 561866.0819 0.0494 -0.0151 LDB: ============= START OF LOAD BALANCING ============== 10196.8 LDB: ============== END OF LOAD BALANCING =============== 10196.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10196.8 LDB: ============= START OF LOAD BALANCING ============== 10197 LDB: Largest compute 5785 load 0.023137 is 19.4% of average load 0.119568 LDB: Average compute 0.001361 is 1.1% of average load 0.119568 LDB: TIME 10197 LOAD: AVG 0.119568 MAX 0.169825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.047 MB LDB: TIME 10197 LOAD: AVG 0.119568 MAX 0.169825 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.156 MB LDB: TIME 10197 LOAD: AVG 0.119568 MAX 0.169825 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.156 MB LDB: ============== END OF LOAD BALANCING =============== 10197 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10197 PRESSURE: 3897000 -103.456 -41.7434 -23.8208 -41.7425 -64.977 34.5668 -23.8194 34.5658 -295.834 GPRESSURE: 3897000 -32.3486 -77.9048 10.3557 -54.4355 -41.6996 -15.5136 -90.7214 27.3354 -297.689 PRESSAVG: 3897000 -4.95023 -16.3179 -0.0415149 -16.3179 -0.870449 -2.05671 -0.0415128 -2.05672 9.983 GPRESSAVG: 3897000 -5.13996 -16.3086 0.223971 -16.6915 -0.43821 -1.75259 -0.231827 -1.99066 9.84585 TIMING: 3897000 CPU: 10195.3, 0.00258381/step Wall: 10195.3, 0.00258381/step, 4.38027 hours remaining, 206.382812 MB of memory in use. ENERGY: 3897000 639.6104 1902.8765 1834.9509 109.3336 -212655.0376 18085.9575 0.0000 0.0000 34504.3744 -155577.9344 298.7070 -190082.3088 -155478.1601 299.7207 -154.7558 -123.9123 565679.3665 1.3874 1.4226 PRESSURE: 3898000 -27.233 69.7903 120.751 69.7907 149.403 -142.718 120.751 -142.719 5.69521 GPRESSURE: 3898000 -36.3157 81.0056 85.2724 -39.1365 247.416 -203.906 140.913 -137.715 9.52126 PRESSAVG: 3898000 -3.8695 1.5444 -16.1154 1.5444 -1.84783 -3.34737 -16.1154 -3.34739 7.29511 GPRESSAVG: 3898000 -3.89093 1.7434 -16.6892 1.93944 -2.22147 -3.17365 -15.7563 -3.73911 7.48949 TIMING: 3898000 CPU: 10197.9, 0.00256645/step Wall: 10197.9, 0.00256645/step, 4.35014 hours remaining, 206.382812 MB of memory in use. ENERGY: 3898000 638.6385 1868.4066 1820.8485 109.9556 -212821.4901 18259.0841 0.0000 0.0000 34722.5946 -155401.9622 300.5962 -190124.5568 -155316.2522 299.0972 42.6216 73.5406 563761.4345 0.5259 0.4590 PRESSURE: 3899000 152.762 76.1731 57.693 76.1731 -91.3905 -223.142 57.693 -223.141 85.26 GPRESSURE: 3899000 179.296 88.1143 58.4769 30.5318 -48.9189 -235.306 57.6165 -160.535 97.9146 PRESSAVG: 3899000 28.3425 -6.6243 25.9437 -6.62429 -41.6994 -23.3316 25.9437 -23.3316 2.43531 GPRESSAVG: 3899000 28.2395 -6.89058 26.3285 -6.39012 -41.5822 -23.5511 25.8896 -23.0534 2.59486 TIMING: 3899000 CPU: 10200.4, 0.00256479/step Wall: 10200.4, 0.00256479/step, 4.34661 hours remaining, 206.382812 MB of memory in use. ENERGY: 3899000 631.4086 1874.3102 1827.4918 124.7382 -212842.9780 18187.8642 0.0000 0.0000 34774.4034 -155422.7616 301.0447 -190197.1650 -155326.3972 299.6996 48.8772 76.0971 562925.6978 -3.6405 -3.5826 PRESSURE: 3900000 -329.428 -55.5109 -171.666 -55.5132 40.5422 -72.2496 -171.667 -72.2504 -189.039 GPRESSURE: 3900000 -298.754 -96.4696 -199.786 26.9695 82.2548 14.0893 -142.412 -73.0758 -165.548 PRESSAVG: 3900000 12.748 27.6103 28.2423 27.6102 -17.9674 2.9743 28.2423 2.97432 -4.04193 GPRESSAVG: 3900000 12.9306 27.6227 28.1755 27.0077 -18.2061 3.38142 28.4275 2.52604 -4.07447 TIMING: 3900000 CPU: 10203, 0.00256339/step Wall: 10203, 0.00256339/step, 4.34353 hours remaining, 206.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900000 669.0513 1948.2592 1838.2732 112.5120 -212584.5003 17987.4173 0.0000 0.0000 34583.9185 -155445.0687 299.3956 -190028.9873 -155354.9487 299.7558 -159.3082 -127.3493 563686.7924 -3.0871 -3.1167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3900000 WRITING COORDINATES TO RESTART FILE AT STEP 3900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10207 LDB: ============== END OF LOAD BALANCING =============== 10207 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10207.1 LDB: ============= START OF LOAD BALANCING ============== 10207.3 LDB: Largest compute 5796 load 0.023188 is 19.4% of average load 0.119568 LDB: Average compute 0.001364 is 1.1% of average load 0.119568 LDB: TIME 10207.3 LOAD: AVG 0.119568 MAX 0.175067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 10207.3 LOAD: AVG 0.119568 MAX 0.175067 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: TIME 10207.3 LOAD: AVG 0.119568 MAX 0.175067 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: ============== END OF LOAD BALANCING =============== 10207.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10207.3 PRESSURE: 3901000 -53.6245 2.41584 223.943 2.41533 18.7532 146.021 223.943 146.021 -122.001 GPRESSURE: 3901000 -53.3985 17.9292 221.291 -2.61832 53.9404 144.649 297.755 137.875 -54.0631 PRESSAVG: 3901000 -5.89193 1.96759 -8.16547 1.96761 17.1849 -8.15173 -8.16544 -8.15174 -12.3999 GPRESSAVG: 3901000 -5.97403 1.87369 -7.91388 2.27506 17.0053 -8.68696 -8.32786 -7.95356 -12.3065 TIMING: 3901000 CPU: 10205.6, 0.0026031/step Wall: 10205.6, 0.0026031/step, 4.41009 hours remaining, 204.660156 MB of memory in use. ENERGY: 3901000 629.9531 1871.8730 1834.8859 107.0570 -212380.8768 17935.2047 0.0000 0.0000 34692.5514 -155309.3516 300.3361 -190001.9031 -155204.9877 299.7285 -52.2908 -17.8404 563515.0223 -0.3690 -0.4251 PRESSURE: 3902000 -73.1784 -229.321 -31.2472 -229.32 -43.822 -64.9972 -31.2475 -64.997 -338.994 GPRESSURE: 3902000 -39.2059 -235.672 -69.7757 -278.433 -18.7788 -59.9838 17.8401 -145.953 -305.006 PRESSAVG: 3902000 2.99401 2.47322 9.10523 2.47324 -9.43198 21.8179 9.10522 21.8179 -14.073 GPRESSAVG: 3902000 2.77899 3.20971 8.89836 2.19855 -9.14098 21.9881 9.24764 21.9464 -13.9051 TIMING: 3902000 CPU: 10208.2, 0.00256829/step Wall: 10208.2, 0.00256829/step, 4.35039 hours remaining, 204.660156 MB of memory in use. ENERGY: 3902000 647.7668 1895.4094 1818.5471 96.0346 -212223.4673 17825.9231 0.0000 0.0000 34567.6957 -155372.0906 299.2552 -189939.7863 -155279.1626 299.5516 -151.9981 -120.9968 562436.7621 -6.8370 -6.7557 PRESSURE: 3903000 265.091 104.739 24.9912 104.74 315.212 57.3553 24.9909 57.3535 240.577 GPRESSURE: 3903000 306.828 81.9061 98.0026 26.7864 323.679 63.7217 12.0798 58.8673 282.647 PRESSAVG: 3903000 -11.2427 21.9878 9.4906 21.9878 1.35689 -7.12243 9.49059 -7.12242 28.1243 GPRESSAVG: 3903000 -11.092 21.6562 9.83141 22.116 1.01078 -6.48867 8.91782 -7.46223 28.2592 TIMING: 3903000 CPU: 10210.7, 0.00256166/step Wall: 10210.7, 0.00256166/step, 4.33845 hours remaining, 204.660156 MB of memory in use. ENERGY: 3903000 687.1241 1886.1349 1823.7602 108.2452 -213332.0793 18558.5488 0.0000 0.0000 34714.5360 -155553.7301 300.5264 -190268.2661 -155460.4851 299.4369 273.6268 304.3845 559810.6903 6.0795 6.0593 PRESSURE: 3904000 12.1355 36.5176 -138.882 36.5172 77.756 83.9792 -138.881 83.9807 32.8064 GPRESSURE: 3904000 50.3516 41.7643 -119.523 64.8696 121.519 58.9697 -105.263 79.4299 23.682 PRESSAVG: 3904000 -25.0156 31.9661 21.1244 31.9661 -10.4041 1.9714 21.1244 1.97137 31.0807 GPRESSAVG: 3904000 -25.0778 31.8768 21.2559 32.3139 -10.362 2.02414 20.8502 2.32541 30.848 TIMING: 3904000 CPU: 10213.3, 0.00256096/step Wall: 10213.3, 0.00256096/step, 4.33657 hours remaining, 204.660156 MB of memory in use. ENERGY: 3904000 629.5298 1920.8047 1858.2244 111.8258 -212916.8242 18255.3140 0.0000 0.0000 34587.4004 -155553.7250 299.4258 -190141.1254 -155458.9630 299.5774 40.8993 65.1841 562565.8193 -1.4463 -1.5306 LDB: ============= START OF LOAD BALANCING ============== 10217.3 LDB: ============== END OF LOAD BALANCING =============== 10217.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10217.3 LDB: ============= START OF LOAD BALANCING ============== 10217.6 LDB: Largest compute 5796 load 0.022822 is 19.1% of average load 0.119644 LDB: Average compute 0.001366 is 1.1% of average load 0.119644 LDB: TIME 10217.6 LOAD: AVG 0.119644 MAX 0.173721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.227 MB LDB: TIME 10217.6 LOAD: AVG 0.119644 MAX 0.173721 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.242 MB LDB: TIME 10217.6 LOAD: AVG 0.119644 MAX 0.173721 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10217.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10217.6 PRESSURE: 3905000 -121.854 -85.7322 25.2065 -85.7331 -2.8348 -72.2653 25.2059 -72.2654 360.39 GPRESSURE: 3905000 -9.15971 -93.2841 1.63858 -98.5519 -23.0928 -26.1795 -0.605977 -48.0161 369.161 PRESSAVG: 3905000 -7.1284 17.7807 -24.2771 17.7806 23.5379 -8.10517 -24.2771 -8.10512 -24.3964 GPRESSAVG: 3905000 -6.90987 17.9802 -24.3368 17.7371 23.3035 -8.3111 -24.2019 -8.41527 -24.2972 TIMING: 3905000 CPU: 10215.9, 0.00257746/step Wall: 10215.9, 0.00257746/step, 4.36378 hours remaining, 207.164062 MB of memory in use. ENERGY: 3905000 618.2122 1866.4303 1831.3340 108.5192 -212725.3649 18389.6039 0.0000 0.0000 35003.5027 -154907.7625 303.0280 -189911.2652 -154810.8836 300.8890 78.5669 112.3028 562509.4867 -2.6623 -2.6345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3905000 WRITING COORDINATES TO RESTART FILE AT STEP 3905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3906000 7.09452 55.5055 -102.853 55.505 54.1805 47.0897 -102.852 47.0888 -48.7136 GPRESSURE: 3906000 12.9807 86.7336 -10.8082 60.852 100.961 72.0499 -143.379 20.7449 10.6758 PRESSAVG: 3906000 -0.252688 10.3897 2.35208 10.3898 36.3396 30.9122 2.35203 30.9122 -46.4055 GPRESSAVG: 3906000 -0.394907 10.2215 2.06463 10.4113 36.4522 30.9727 2.38783 30.8656 -46.3877 TIMING: 3906000 CPU: 10218.5, 0.00263718/step Wall: 10218.5, 0.00263718/step, 4.46415 hours remaining, 207.164062 MB of memory in use. ENERGY: 3906000 637.1771 1885.8617 1809.1637 91.8154 -212687.9792 18140.4110 0.0000 0.0000 34714.4668 -155409.0835 300.5258 -190123.5502 -155312.5600 300.6639 4.1871 41.5391 561852.0496 -3.4395 -3.4435 PRESSURE: 3907000 -90.2909 -39.1109 -79.5786 -39.1098 129.504 -62.9957 -79.5794 -62.9946 45.7482 GPRESSURE: 3907000 -116.764 -11.4258 -103.912 -59.6284 153.581 -45.3749 -50.3332 -65.6559 134.132 PRESSAVG: 3907000 -11.1234 -25.176 7.43524 -25.176 34.2168 10.057 7.43524 10.057 -8.7059 GPRESSAVG: 3907000 -11.1362 -24.6781 7.99772 -25.0157 34.163 9.70917 7.39191 10.3504 -8.8043 TIMING: 3907000 CPU: 10221.1, 0.0025566/step Wall: 10221.1, 0.0025566/step, 4.32705 hours remaining, 207.164062 MB of memory in use. ENERGY: 3907000 662.7284 1881.5842 1827.8774 111.0687 -212847.1618 18220.8625 0.0000 0.0000 34484.4554 -155658.5852 298.5346 -190143.0406 -155572.0346 299.4380 28.3204 56.9826 562007.3026 4.7958 4.7408 PRESSURE: 3908000 -192.234 63.3233 -11.9265 63.324 -166.337 -23.8244 -11.9265 -23.8239 16.8324 GPRESSURE: 3908000 -194.583 38.6584 10.3356 100.629 -131.55 -61.1117 -23.5206 -37.7544 96.9512 PRESSAVG: 3908000 -13.7413 -13.0041 -27.6272 -13.0041 3.11266 10.0276 -27.6272 10.0275 15.1565 GPRESSAVG: 3908000 -13.9795 -13.4334 -27.6843 -12.9701 3.25136 10.598 -27.6785 9.64193 15.155 TIMING: 3908000 CPU: 10223.6, 0.00255438/step Wall: 10223.6, 0.00255438/step, 4.32258 hours remaining, 207.164062 MB of memory in use. ENERGY: 3908000 642.6224 1853.8437 1801.7708 100.6323 -212652.6904 17893.2585 0.0000 0.0000 34517.2236 -155843.3391 298.8183 -190360.5627 -155748.3803 299.1837 -113.9128 -76.3941 562461.2362 1.5093 1.4756 LDB: ============= START OF LOAD BALANCING ============== 10227.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10227.6 LDB: =============== DONE WITH MIGRATION ================ 10227.7 LDB: ============= START OF LOAD BALANCING ============== 10227.9 LDB: Largest compute 5785 load 0.022466 is 18.8% of average load 0.119640 LDB: Average compute 0.001366 is 1.1% of average load 0.119640 LDB: TIME 10227.9 LOAD: AVG 0.11964 MAX 0.17308 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.941 MB LDB: TIME 10227.9 LOAD: AVG 0.11964 MAX 0.17308 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.941 MB LDB: TIME 10227.9 LOAD: AVG 0.11964 MAX 0.17308 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10227.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10227.9 PRESSURE: 3909000 -85.9496 -56.7918 48.2482 -56.7921 -126.344 66.622 48.2487 66.6225 -9.29209 GPRESSURE: 3909000 -78.4439 -119.291 4.49194 -34.6062 -85.3568 198.786 128.404 17.1905 38.612 PRESSAVG: 3909000 17.9409 7.53538 -8.75683 7.53537 -20.8321 42.2602 -8.75683 42.2602 -12.2552 GPRESSAVG: 3909000 17.8056 7.98307 -8.84066 7.18123 -21.0364 42.6164 -8.50128 42.0986 -11.9342 TIMING: 3909000 CPU: 10226.2, 0.00257953/step Wall: 10226.2, 0.00257953/step, 4.36442 hours remaining, 205.921875 MB of memory in use. ENERGY: 3909000 621.8268 1814.5617 1823.3631 107.4590 -212977.1795 18117.6715 0.0000 0.0000 34632.1305 -155860.1669 299.8130 -190492.2974 -155767.9316 298.9487 -73.8618 -41.7295 562709.4975 -5.0488 -5.0550 PRESSURE: 3910000 -146.761 -49.8448 -46.7272 -49.8445 -68.8705 68.4922 -46.7278 68.4924 131.004 GPRESSURE: 3910000 -94.4238 -85.7378 -41.5743 -65.8885 -0.877618 -26.0387 -33.9965 139.381 122.772 PRESSAVG: 3910000 -14.0713 4.81967 -7.74938 4.81968 7.0875 -9.00784 -7.74937 -9.00785 3.17049 GPRESSAVG: 3910000 -13.7217 5.08925 -7.46602 4.90461 6.72704 -9.83251 -8.28052 -8.30462 2.93851 TIMING: 3910000 CPU: 10228.8, 0.00256405/step Wall: 10228.8, 0.00256405/step, 4.33752 hours remaining, 206.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910000 632.4971 1836.5554 1851.7967 121.7837 -213025.4995 18159.9640 0.0000 0.0000 34562.9292 -155859.9735 299.2139 -190422.9028 -155765.4141 298.7643 -28.2094 9.1568 561547.2780 -1.2711 -1.3520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3910000 WRITING COORDINATES TO RESTART FILE AT STEP 3910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3911000 138.355 -88.8986 -58.2808 -88.897 149.091 -223.149 -58.2807 -223.148 -111.222 GPRESSURE: 3911000 218.892 -100.214 -93.2648 -78.9098 218.421 -183.894 -87.1165 -162.771 -159.077 PRESSAVG: 3911000 -2.67899 35.3636 18.6249 35.3636 30.3262 -0.548936 18.6249 -0.548946 -3.02526 GPRESSAVG: 3911000 -3.17203 34.6552 18.7404 35.0097 30.6792 -0.73249 18.7596 -0.884572 -3.01569 TIMING: 3911000 CPU: 10234.8, 0.00606862/step Wall: 10234.8, 0.00606862/step, 10.2644 hours remaining, 206.125000 MB of memory in use. ENERGY: 3911000 665.0577 1865.1110 1860.7410 123.3183 -213280.4198 18223.4127 0.0000 0.0000 34652.5417 -155890.2373 299.9897 -190542.7789 -155796.5399 299.5062 58.7414 92.7452 561190.2807 8.2073 8.1638 PRESSURE: 3912000 282.506 -3.98887 117.173 -3.98878 6.82062 -4.59821 117.174 -4.59869 -151.499 GPRESSURE: 3912000 311.486 28.8041 131.659 -10.4213 17.9009 -85.6607 105.136 94.7374 -105.086 PRESSAVG: 3912000 23.9859 13.9161 8.66068 13.9161 7.81562 -10.7463 8.66067 -10.7464 -16.8507 GPRESSAVG: 3912000 23.8439 14.2087 7.86927 14.0436 7.852 -10.7277 9.4326 -10.7989 -16.9121 TIMING: 3912000 CPU: 10237.4, 0.00256234/step Wall: 10237.4, 0.00256234/step, 4.3332 hours remaining, 206.328125 MB of memory in use. ENERGY: 3912000 645.2464 1849.5669 1859.1103 111.3236 -213037.5008 18282.3527 0.0000 0.0000 34591.5508 -155698.3501 299.4617 -190289.9008 -155606.5763 299.0731 45.9425 74.7672 562237.8688 4.9836 4.9279 LDB: ============= START OF LOAD BALANCING ============== 10241.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10241.4 LDB: =============== DONE WITH MIGRATION ================ 10241.4 LDB: ============= START OF LOAD BALANCING ============== 10241.7 LDB: Largest compute 5785 load 0.023056 is 19.3% of average load 0.119478 LDB: Average compute 0.001364 is 1.1% of average load 0.119478 LDB: TIME 10241.7 LOAD: AVG 0.119478 MAX 0.169873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.871 MB LDB: TIME 10241.7 LOAD: AVG 0.119478 MAX 0.169873 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.875 MB LDB: TIME 10241.7 LOAD: AVG 0.119478 MAX 0.169873 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10241.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10241.7 PRESSURE: 3913000 124.901 157.125 131.145 157.125 117.638 -79.7844 131.144 -79.782 159.179 GPRESSURE: 3913000 168.181 110.776 120.964 115.272 154.83 -99.3274 112.972 -63.0446 180.378 PRESSAVG: 3913000 2.37238 -11.1963 -31.1422 -11.1963 8.69651 -12.556 -31.1422 -12.556 -2.12371 GPRESSAVG: 3913000 2.39594 -11.455 -30.4383 -11.0576 8.49045 -12.6998 -31.8158 -12.7778 -2.15851 TIMING: 3913000 CPU: 10240, 0.00257865/step Wall: 10240, 0.00257865/step, 4.36007 hours remaining, 205.640625 MB of memory in use. ENERGY: 3913000 620.7001 1900.1487 1852.0113 109.2412 -212736.8216 18180.2447 0.0000 0.0000 34492.0448 -155582.4307 298.6003 -190074.4755 -155486.0278 299.0709 133.9060 167.7964 562583.8859 2.9817 2.9093 PRESSURE: 3914000 -162.715 -30.1652 21.5871 -30.1649 -19.79 -161.733 21.5864 -161.734 -212.942 GPRESSURE: 3914000 -101.488 -17.5728 -106.496 -90.0294 -41.1926 -154.699 73.8946 -158.655 -156.101 PRESSAVG: 3914000 25.1288 2.34775 9.73425 2.34775 -6.00145 -14.2405 9.73425 -14.2405 -12.3288 GPRESSAVG: 3914000 25.2806 2.46469 9.52055 2.1203 -6.06969 -14.3119 9.76997 -13.7437 -12.2749 TIMING: 3914000 CPU: 10242.5, 0.00256129/step Wall: 10242.5, 0.00256129/step, 4.33001 hours remaining, 205.843750 MB of memory in use. ENERGY: 3914000 627.2858 1879.7099 1834.4308 110.2874 -212977.3623 18007.1957 0.0000 0.0000 34758.7154 -155759.7373 300.9089 -190518.4527 -155662.3698 299.1175 -131.8158 -99.5937 562138.2701 2.2662 2.3120 PRESSURE: 3915000 27.6567 105.424 57.9751 105.423 -223.036 130.456 57.9746 130.456 84.4202 GPRESSURE: 3915000 50.9039 104.266 124.261 22.35 -133.07 68.9231 172.493 78.4008 65.381 PRESSAVG: 3915000 3.3286 -19.3267 -3.96855 -19.3267 -3.00138 8.59358 -3.96853 8.59353 -22.2637 GPRESSAVG: 3915000 3.11362 -19.4611 -4.16172 -19.4187 -2.86609 8.81597 -3.68182 8.27296 -22.2839 TIMING: 3915000 CPU: 10245.1, 0.00256742/step Wall: 10245.1, 0.00256742/step, 4.33966 hours remaining, 205.843750 MB of memory in use. ENERGY: 3915000 664.2076 1870.8051 1852.8493 115.9208 -213004.4658 18262.1845 0.0000 0.0000 34432.7835 -155805.7149 298.0873 -190238.4985 -155715.7677 299.1033 -36.9862 -5.5950 562740.8292 -7.3122 -7.3454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3915000 WRITING COORDINATES TO RESTART FILE AT STEP 3915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3916000 126.583 86.8361 -182.872 86.8359 -142.434 57.5827 -182.871 57.5824 -57.9049 GPRESSURE: 3916000 131.218 124.697 -206.563 -1.35346 -80.8075 -22.4097 -154.463 106.518 -31.4685 PRESSAVG: 3916000 11.7136 3.22814 17.2405 3.22809 -17.3505 7.33476 17.2405 7.33473 7.55348 GPRESSAVG: 3916000 11.9586 3.27433 17.1697 3.72059 -17.6307 7.12499 17.2025 7.55833 7.55696 TIMING: 3916000 CPU: 10247.7, 0.00258671/step Wall: 10247.7, 0.00258671/step, 4.37154 hours remaining, 205.843750 MB of memory in use. ENERGY: 3916000 632.0183 1856.9628 1839.6008 100.7526 -212785.5734 18112.6050 0.0000 0.0000 34462.3123 -155781.3215 298.3429 -190243.6338 -155679.7301 299.1007 -24.5855 6.3139 562095.8897 0.6388 0.6283 LDB: ============= START OF LOAD BALANCING ============== 10251.7 LDB: ============== END OF LOAD BALANCING =============== 10251.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10251.7 LDB: ============= START OF LOAD BALANCING ============== 10252 LDB: Largest compute 5785 load 0.022335 is 18.7% of average load 0.119526 LDB: Average compute 0.001363 is 1.1% of average load 0.119526 LDB: TIME 10252 LOAD: AVG 0.119526 MAX 0.169883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.031 MB LDB: TIME 10252 LOAD: AVG 0.119526 MAX 0.169883 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.031 MB LDB: TIME 10252 LOAD: AVG 0.119526 MAX 0.169883 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10252 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10252 PRESSURE: 3917000 97.859 61.384 -122.989 61.3841 -87.6262 108.278 -122.989 108.279 -116.709 GPRESSURE: 3917000 96.1332 33.2726 -1.62405 75.8546 -17.3993 134.123 -189.082 195.935 -93.0203 PRESSAVG: 3917000 11.8297 -0.596174 9.51237 -0.59617 2.44864 13.194 9.51236 13.194 -25.0639 GPRESSAVG: 3917000 11.7685 -0.822225 9.52267 -0.718985 2.58634 13.4857 9.37451 12.872 -25.0068 TIMING: 3917000 CPU: 10250.3, 0.00257925/step Wall: 10250.3, 0.00257925/step, 4.35822 hours remaining, 204.738281 MB of memory in use. ENERGY: 3917000 665.0582 1895.3457 1862.4532 112.0339 -213190.0831 18142.3376 0.0000 0.0000 34656.4338 -155856.4208 300.0234 -190512.8546 -155757.8395 298.9929 -35.4919 -4.7621 561776.2058 -3.5952 -3.5506 PRESSURE: 3918000 -250.18 -51.6415 121.386 -51.642 102.361 -47.7619 121.385 -47.7632 172.739 GPRESSURE: 3918000 -230.165 -26.956 144.006 -42.8247 179.897 -88.3905 139.648 -74.0907 189.389 PRESSAVG: 3918000 -31.577 -13.2159 19.359 -13.2159 64.834 -12.3828 19.3591 -12.3828 -25.1817 GPRESSAVG: 3918000 -31.4469 -13.5837 19.3853 -12.7788 65.005 -12.1214 19.5975 -12.5318 -25.1264 TIMING: 3918000 CPU: 10252.8, 0.00256098/step Wall: 10252.8, 0.00256098/step, 4.32664 hours remaining, 204.738281 MB of memory in use. ENERGY: 3918000 639.0903 1923.2966 1846.3535 97.1904 -212819.8943 18210.2002 0.0000 0.0000 34405.9840 -155697.7794 297.8552 -190103.7634 -155601.7584 298.9938 8.3069 46.3737 561861.2079 2.6918 2.8106 PRESSURE: 3919000 -78.7532 73.6305 22.1411 73.6287 -163.249 -164.208 22.1421 -164.209 -32.2337 GPRESSURE: 3919000 -48.684 110.98 53.5698 87.3642 -120.929 -137.339 41.5308 -161.181 -9.4214 PRESSAVG: 3919000 -37.9862 23.3048 -35.2597 23.3048 -37.8478 -9.75802 -35.2597 -9.75797 88.4259 GPRESSAVG: 3919000 -37.7378 23.9753 -35.3812 22.6551 -37.9474 -10.2152 -34.9278 -9.55858 88.3082 TIMING: 3919000 CPU: 10255.4, 0.00256999/step Wall: 10255.4, 0.00256999/step, 4.34114 hours remaining, 204.738281 MB of memory in use. ENERGY: 3919000 645.8114 1934.2344 1804.6266 105.3693 -212905.6117 18051.2147 0.0000 0.0000 34588.7635 -155775.5918 299.4376 -190364.3553 -155683.6914 299.0217 -91.4120 -59.6780 561886.8704 4.1973 4.2077 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3920000 WRITING COORDINATES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3920000 140.871 168.562 -44.1338 168.562 16.8107 9.50841 -44.1334 9.50899 254.33 GPRESSURE: 3920000 209.284 143.58 -47.2497 121.081 6.78367 -9.399 -74.3185 -13.8914 300.146 PRESSAVG: 3920000 -10.9908 8.8498 -22.1893 8.84981 5.82665 -6.26625 -22.1893 -6.26628 9.16497 GPRESSAVG: 3920000 -11.2364 9.01684 -21.9496 9.08991 5.6443 -6.30416 -22.3637 -6.25297 9.46013 TIMING: 3920000 CPU: 10258, 0.00262576/step Wall: 10258, 0.00262576/step, 4.43462 hours remaining, 204.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920000 618.4274 1858.9769 1834.4177 112.7440 -213579.2497 18454.0394 0.0000 0.0000 34717.3787 -155983.2657 300.5510 -190700.6443 -155887.3481 298.7745 137.3370 172.0711 562033.7068 1.3336 1.2894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3920000 WRITING VELOCITIES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10262.1 LDB: ============== END OF LOAD BALANCING =============== 10262.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10262.1 LDB: ============= START OF LOAD BALANCING ============== 10262.3 LDB: Largest compute 5785 load 0.023310 is 19.5% of average load 0.119574 LDB: Average compute 0.001366 is 1.1% of average load 0.119574 LDB: TIME 10262.3 LOAD: AVG 0.119574 MAX 0.167555 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.816 MB LDB: TIME 10262.3 LOAD: AVG 0.119574 MAX 0.167555 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: TIME 10262.3 LOAD: AVG 0.119574 MAX 0.167555 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: ============== END OF LOAD BALANCING =============== 10262.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10262.3 PRESSURE: 3921000 -43.4556 93.9051 -9.14073 93.9048 129.393 -11.4066 -9.13883 -11.4064 71.9423 GPRESSURE: 3921000 -84.2395 179.307 74.9271 95.8474 210.477 64.466 -82.0157 -5.56404 131.355 PRESSAVG: 3921000 29.3385 -7.75569 -8.5908 -7.75574 -14.1316 -3.71338 -8.59079 -3.71341 -29.3035 GPRESSAVG: 3921000 29.2109 -7.90221 -8.55916 -7.62106 -14.2845 -3.88766 -8.60238 -3.28896 -29.3908 TIMING: 3921000 CPU: 10260.6, 0.00258389/step Wall: 10260.6, 0.00258389/step, 4.36318 hours remaining, 206.382812 MB of memory in use. ENERGY: 3921000 636.9211 1932.9162 1828.2099 105.5454 -212917.9240 18008.4405 0.0000 0.0000 34379.0764 -156026.8144 297.6223 -190405.8908 -155936.9107 298.0170 52.6266 85.8641 561272.1537 -4.6989 -4.8215 PRESSURE: 3922000 43.5067 86.7412 23.5896 86.7411 171 -28.791 23.5898 -28.7905 60.2149 GPRESSURE: 3922000 98.2908 115.105 -17.0619 -19.544 206.882 -109.425 64.4509 17.8984 75.1488 PRESSAVG: 3922000 -31.5974 -8.55798 23.3536 -8.55799 51.2612 -7.44309 23.3536 -7.44309 -0.232859 GPRESSAVG: 3922000 -31.4556 -8.38279 23.1868 -9.00306 51.0636 -6.79707 23.3616 -7.91378 -0.302322 TIMING: 3922000 CPU: 10263.2, 0.00256882/step Wall: 10263.2, 0.00256882/step, 4.33703 hours remaining, 206.550781 MB of memory in use. ENERGY: 3922000 658.8645 1896.4056 1815.9921 109.4084 -213335.8755 18275.0945 0.0000 0.0000 34710.4385 -155869.6719 300.4909 -190580.1105 -155781.6357 298.3216 91.5740 126.7738 559505.6876 6.4770 6.4352 PRESSURE: 3923000 141.686 81.7408 -65.3098 81.7403 -18.9639 -149.783 -65.3098 -149.782 163.816 GPRESSURE: 3923000 170.941 74.1019 -42.8543 31.9551 -23.3469 -165.965 -82.306 -57.4876 250.525 PRESSAVG: 3923000 60.3044 13.9001 -16.9381 13.9001 -20.2862 17.5509 -16.9381 17.5509 -25.4183 GPRESSAVG: 3923000 59.9582 13.8059 -16.6971 14.1027 -19.9954 17.2326 -17.4132 17.3821 -25.1938 TIMING: 3923000 CPU: 10265.8, 0.00256414/step Wall: 10265.8, 0.00256414/step, 4.32841 hours remaining, 206.550781 MB of memory in use. ENERGY: 3923000 601.9464 1914.2001 1820.1108 113.6732 -213204.1303 18351.5825 0.0000 0.0000 34531.1303 -155871.4870 298.9386 -190402.6173 -155774.5229 298.9138 95.5125 132.7065 561750.3624 4.8667 4.9230 PRESSURE: 3924000 -58.9366 -11.8013 196.783 -11.8012 -12.1185 -148.51 196.783 -148.509 50.7187 GPRESSURE: 3924000 21.2323 8.93346 111.618 -60.865 -17.0838 -176.29 233.993 -154.026 61.7917 PRESSAVG: 3924000 18.8149 11.7815 -30.6573 11.7816 -10.7025 -8.26911 -30.6573 -8.26911 3.42786 GPRESSAVG: 3924000 19.0518 11.7755 -30.6317 11.3874 -10.7164 -8.63188 -30.4372 -7.81071 3.27896 TIMING: 3924000 CPU: 10268.3, 0.00256698/step Wall: 10268.3, 0.00256698/step, 4.33249 hours remaining, 206.753906 MB of memory in use. ENERGY: 3924000 651.5148 1832.3366 1843.4095 103.1935 -212870.7996 18160.8011 0.0000 0.0000 34531.6242 -155747.9199 298.9429 -190279.5441 -155653.8709 298.9041 -6.7788 21.9800 562119.1748 3.8468 3.8715 LDB: ============= START OF LOAD BALANCING ============== 10272.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10272.3 LDB: =============== DONE WITH MIGRATION ================ 10272.3 LDB: ============= START OF LOAD BALANCING ============== 10272.6 LDB: Largest compute 5785 load 0.024565 is 20.5% of average load 0.119616 LDB: Average compute 0.001366 is 1.1% of average load 0.119616 LDB: TIME 10272.6 LOAD: AVG 0.119616 MAX 0.165269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.359 MB LDB: TIME 10272.6 LOAD: AVG 0.119616 MAX 0.165269 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.363 MB LDB: TIME 10272.6 LOAD: AVG 0.119616 MAX 0.165269 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.363 MB LDB: ============== END OF LOAD BALANCING =============== 10272.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10272.6 PRESSURE: 3925000 -138.484 -17.653 1.8798 -17.6526 224.49 -249.475 1.8797 -249.473 -75.3968 GPRESSURE: 3925000 -91.6758 40.9952 -0.373922 -25.8402 269.67 -103.706 22.6811 -318.339 -65.0977 PRESSAVG: 3925000 -20.5517 0.35251 -13.9875 0.352465 19.5902 -23.4459 -13.9874 -23.4459 5.63359 GPRESSAVG: 3925000 -20.5525 0.317818 -14.0661 0.90544 19.6089 -22.8483 -14.2313 -23.3273 5.51055 TIMING: 3925000 CPU: 10270.9, 0.00258384/step Wall: 10270.9, 0.00258384/step, 4.36024 hours remaining, 206.152344 MB of memory in use. ENERGY: 3925000 611.0983 1866.1879 1877.6877 98.6974 -212730.1998 18112.8677 0.0000 0.0000 34313.3612 -155850.2996 297.0534 -190163.6608 -155751.3439 298.9283 3.5362 37.6322 559923.9734 1.5574 1.5223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3925000 WRITING COORDINATES TO RESTART FILE AT STEP 3925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3926000 -179.048 -74.6416 58.6918 -74.6415 -343.606 -20.6288 58.6905 -20.6291 -372.632 GPRESSURE: 3926000 -178.97 -10.258 93.5192 -101.584 -271.965 -52.8387 91.4676 -38.9861 -337.4 PRESSAVG: 3926000 -26.3884 -0.392129 10.7935 -0.39212 11.8526 -18.3257 10.7935 -18.3257 43.6886 GPRESSAVG: 3926000 -26.5684 -0.366068 11.1567 -0.267352 12.1882 -18.304 10.82 -18.4821 43.5094 TIMING: 3926000 CPU: 10273.5, 0.00260442/step Wall: 10273.5, 0.00260442/step, 4.39424 hours remaining, 206.480469 MB of memory in use. ENERGY: 3926000 655.8217 1886.9982 1837.3141 110.3157 -212790.8365 17784.5132 0.0000 0.0000 34662.9965 -155852.8770 300.0802 -190515.8735 -155753.2451 299.4788 -298.4288 -262.7785 562695.1526 9.7176 9.7098 PRESSURE: 3927000 135.818 -41.1268 68.2345 -41.1272 67.0801 -55.495 68.2352 -55.4959 189.434 GPRESSURE: 3927000 158.347 74.1228 25.5638 -139.169 108.301 -6.10541 133.35 -6.72803 226.082 PRESSAVG: 3927000 -17.9043 -8.19277 -9.07501 -8.1928 -4.87748 10.5472 -9.07503 10.5471 20.1846 GPRESSAVG: 3927000 -17.6866 -7.98616 -9.64818 -8.21846 -5.13757 10.4258 -8.77706 10.2911 20.4529 TIMING: 3927000 CPU: 10276.1, 0.00256817/step Wall: 10276.1, 0.00256817/step, 4.33236 hours remaining, 206.480469 MB of memory in use. ENERGY: 3927000 623.6753 1861.0999 1846.5879 95.4375 -213179.3815 18372.5395 0.0000 0.0000 34365.7803 -156014.2610 297.5072 -190380.0412 -155926.6034 298.7481 130.7776 164.2435 562152.2579 -0.8657 -0.7904 PRESSURE: 3928000 -87.7087 -16.8861 -105.207 -16.8877 -294.529 -116.68 -105.206 -116.679 235.762 GPRESSURE: 3928000 -28.9153 -7.84003 -32.7136 32.9326 -292.15 -28.6615 -95.7468 -124.937 278.365 PRESSAVG: 3928000 2.774 -2.97122 -13.4075 -2.97118 -18.5171 -1.93591 -13.4075 -1.93591 25.363 GPRESSAVG: 3928000 2.78548 -3.13798 -12.8105 -2.86582 -18.2816 -1.85353 -13.9358 -2.07566 25.2334 TIMING: 3928000 CPU: 10278.6, 0.00256721/step Wall: 10278.6, 0.00256721/step, 4.33002 hours remaining, 206.480469 MB of memory in use. ENERGY: 3928000 632.3811 1839.5006 1843.5783 106.8028 -212865.3205 18217.4264 0.0000 0.0000 34352.5315 -155873.0997 297.3925 -190225.6312 -155780.5444 299.1181 -48.8252 -14.2336 563395.0815 3.2066 3.2457 LDB: ============= START OF LOAD BALANCING ============== 10282.7 LDB: ============== END OF LOAD BALANCING =============== 10282.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10282.7 LDB: ============= START OF LOAD BALANCING ============== 10282.9 LDB: Largest compute 5785 load 0.023984 is 20.1% of average load 0.119549 LDB: Average compute 0.001364 is 1.1% of average load 0.119549 LDB: TIME 10282.9 LOAD: AVG 0.119549 MAX 0.168896 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.703 MB LDB: TIME 10282.9 LOAD: AVG 0.119549 MAX 0.168896 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.703 MB LDB: TIME 10282.9 LOAD: AVG 0.119549 MAX 0.168896 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.703 MB LDB: ============== END OF LOAD BALANCING =============== 10282.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10282.9 PRESSURE: 3929000 -48.9432 -8.46959 -5.4601 -8.47025 -340.862 48.9948 -5.46035 48.994 104.828 GPRESSURE: 3929000 -29.9934 13.6105 61.8578 -97.1696 -287.729 50.6625 -60.209 49.7503 117.131 PRESSAVG: 3929000 -35.8675 6.19422 -6.59836 6.19419 13.5085 -31.1899 -6.59835 -31.1899 14.7091 GPRESSAVG: 3929000 -35.8865 6.74895 -7.30231 5.37858 13.3844 -31.1526 -6.06011 -31.4317 14.7361 TIMING: 3929000 CPU: 10281.2, 0.00257943/step Wall: 10281.2, 0.00257943/step, 4.34992 hours remaining, 206.683594 MB of memory in use. ENERGY: 3929000 603.9397 1925.2319 1813.8315 116.1826 -212999.9733 18072.6938 0.0000 0.0000 34834.9349 -155633.1589 301.5687 -190468.0938 -155548.3241 299.6921 -94.9923 -66.8638 562745.2152 -2.5499 -2.5887 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3930000 WRITING COORDINATES TO RESTART FILE AT STEP 3930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3930000 -146.508 138.035 -165.786 138.036 -188.504 -112.675 -165.786 -112.675 -202.549 GPRESSURE: 3930000 -112.492 80.602 -147.528 157.72 -119.79 -95.2233 -197.158 -56.6206 -191.688 PRESSAVG: 3930000 -3.65328 -20.6087 -9.62803 -20.6087 7.14561 11.2266 -9.62804 11.2265 18.2134 GPRESSAVG: 3930000 -3.43369 -20.9496 -9.60678 -19.9834 7.23527 11.0484 -9.50863 11.2687 17.8117 TIMING: 3930000 CPU: 10283.8, 0.0025834/step Wall: 10283.8, 0.0025834/step, 4.35591 hours remaining, 206.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930000 613.2101 1854.8780 1833.0196 106.2172 -213069.2279 18111.6142 0.0000 0.0000 34690.1650 -155860.1239 300.3154 -190550.2888 -155773.4673 299.3534 -179.1868 -141.3231 563223.3853 7.2352 7.2044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3930000 PRESSURE: 3931000 -151.543 16.612 -134.693 16.6116 -139.536 191.393 -134.693 191.394 219.507 GPRESSURE: 3931000 -100.466 13.9496 -143.878 -96.4032 -98.0592 212.367 -65.2635 103.408 217.469 PRESSAVG: 3931000 -3.59422 6.82503 -25.1178 6.82496 2.73934 11.5129 -25.1178 11.5129 6.7601 GPRESSAVG: 3931000 -3.87618 6.56796 -24.9356 7.05738 2.69124 11.0525 -25.4062 11.9303 6.95538 TIMING: 3931000 CPU: 10286.4, 0.00256189/step Wall: 10286.4, 0.00256189/step, 4.31892 hours remaining, 206.683594 MB of memory in use. ENERGY: 3931000 627.4038 1830.7218 1858.4297 113.3790 -213078.4564 18202.6954 0.0000 0.0000 34550.1223 -155895.7043 299.1031 -190445.8266 -155795.4375 299.2173 -23.8572 6.3144 561095.7596 1.9684 1.9235 PRESSURE: 3932000 5.15039 171.215 75.5445 171.214 -85.8096 142.978 75.5449 142.978 -496.292 GPRESSURE: 3932000 28.5406 164.477 47.8028 148.142 -34.4087 160.498 114.025 98.7346 -476.851 PRESSAVG: 3932000 46.0832 -2.59778 -11.2713 -2.59777 -39.7941 14.2847 -11.2713 14.2848 -16.484 GPRESSAVG: 3932000 45.9885 -2.25994 -11.4521 -2.85376 -39.7343 14.6517 -11.2816 14.0868 -16.4172 TIMING: 3932000 CPU: 10288.9, 0.00255662/step Wall: 10288.9, 0.00255662/step, 4.30933 hours remaining, 206.683594 MB of memory in use. ENERGY: 3932000 661.5045 1813.3337 1825.8739 102.4678 -212438.0323 17877.8309 0.0000 0.0000 34544.3355 -155612.6861 299.0530 -190157.0216 -155523.0825 299.2752 -192.3171 -160.9064 561392.8531 -3.3983 -3.3877 LDB: ============= START OF LOAD BALANCING ============== 10292.9 LDB: ============== END OF LOAD BALANCING =============== 10292.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10292.9 LDB: ============= START OF LOAD BALANCING ============== 10293.2 LDB: Largest compute 5785 load 0.024383 is 20.4% of average load 0.119620 LDB: Average compute 0.001369 is 1.1% of average load 0.119620 LDB: TIME 10293.2 LOAD: AVG 0.11962 MAX 0.162318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.414 MB LDB: TIME 10293.2 LOAD: AVG 0.11962 MAX 0.162318 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.617 MB LDB: TIME 10293.2 LOAD: AVG 0.11962 MAX 0.162318 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10293.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10293.2 PRESSURE: 3933000 74.5555 -155.65 5.65672 -155.651 -73.7039 -46.2683 5.65723 -46.2689 -22.2054 GPRESSURE: 3933000 103.601 -188.641 -21.7468 -67.0082 -43.049 4.02205 9.69029 -44.7772 13.6383 PRESSAVG: 3933000 -21.7914 -27.9024 -15.8719 -27.9024 25.6353 -25.8098 -15.8719 -25.8098 14.2413 GPRESSAVG: 3933000 -21.8921 -28.0796 -15.7634 -27.5958 25.9419 -25.5416 -15.7608 -25.7078 14.1479 TIMING: 3933000 CPU: 10291.5, 0.00257602/step Wall: 10291.5, 0.00257602/step, 4.3413 hours remaining, 205.699219 MB of memory in use. ENERGY: 3933000 644.7658 1914.2337 1833.6332 97.5440 -212943.9739 18247.1069 0.0000 0.0000 34745.4373 -155461.2530 300.7939 -190206.6903 -155372.4982 299.4856 -7.1179 24.7300 561871.4230 6.0284 6.0659 PRESSURE: 3934000 -101.421 42.0285 -63.572 42.029 -159.472 -31.9202 -63.5725 -31.9215 -132.813 GPRESSURE: 3934000 -111.518 -54.4658 22.2253 87.1345 -100.987 -60.1643 -79.8844 -71.9724 -91.487 PRESSAVG: 3934000 0.469995 -7.98527 5.02393 -7.98526 5.31715 -28.6599 5.02396 -28.6599 3.55489 GPRESSAVG: 3934000 0.274045 -7.54168 4.79237 -8.70038 5.32738 -28.9716 4.84441 -28.5774 3.549 TIMING: 3934000 CPU: 10294.1, 0.00256691/step Wall: 10294.1, 0.00256691/step, 4.32524 hours remaining, 206.105469 MB of memory in use. ENERGY: 3934000 644.1872 1956.2221 1830.8329 119.8398 -212442.8755 17885.3910 0.0000 0.0000 34547.6821 -155458.7203 299.0819 -190006.4024 -155364.5685 300.0776 -131.2352 -101.3305 563778.9412 3.1140 3.0501 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3935000 WRITING COORDINATES TO RESTART FILE AT STEP 3935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3935000 162.707 31.7257 -49.3966 31.726 168.192 -3.85772 -49.3969 -3.85722 259.864 GPRESSURE: 3935000 195.631 51.9446 -114.776 15.3722 234.966 29.1499 -106.267 -14.0746 254.393 PRESSAVG: 3935000 -37.2331 3.63705 25.645 3.63704 0.70224 24.8996 25.645 24.8996 43.1973 GPRESSAVG: 3935000 -37.1315 3.13084 25.4826 4.23703 0.564285 24.8726 25.7616 24.6484 43.0369 TIMING: 3935000 CPU: 10296.8, 0.0026952/step Wall: 10296.8, 0.0026952/step, 4.54067 hours remaining, 206.105469 MB of memory in use. ENERGY: 3935000 644.8182 1896.6058 1841.8775 101.9379 -213066.5966 18364.7726 0.0000 0.0000 34501.2722 -155715.3125 298.6802 -190216.5846 -155625.7973 299.4824 196.9211 228.3300 562123.5799 2.2221 2.1566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3935000 PRESSURE: 3936000 -21.3161 54.7074 94.2776 54.707 54.9992 35.3773 94.2779 35.3763 -12.0606 GPRESSURE: 3936000 -2.36761 104.518 12.2449 -78.4617 75.5169 18.7442 109.052 -16.7643 48.8812 PRESSAVG: 3936000 12.0798 -11.0933 21.9184 -11.0933 12.2225 4.90461 21.9183 4.90456 -17.1511 GPRESSAVG: 3936000 12.0368 -11.2018 22.297 -10.7767 11.7912 4.68997 21.713 4.95314 -16.9305 TIMING: 3936000 CPU: 10299.3, 0.00256674/step Wall: 10299.3, 0.00256674/step, 4.32352 hours remaining, 206.105469 MB of memory in use. ENERGY: 3936000 660.8495 1876.5479 1840.8789 118.5122 -212927.5519 18148.1681 0.0000 0.0000 34712.8755 -155569.7197 300.5120 -190282.5952 -155470.5994 298.9113 7.2075 40.6768 562060.7349 2.3837 2.2992 LDB: ============= START OF LOAD BALANCING ============== 10303.3 LDB: ============== END OF LOAD BALANCING =============== 10303.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10303.3 LDB: ============= START OF LOAD BALANCING ============== 10303.6 LDB: Largest compute 5785 load 0.023863 is 20.0% of average load 0.119515 LDB: Average compute 0.001368 is 1.1% of average load 0.119515 LDB: TIME 10303.6 LOAD: AVG 0.119515 MAX 0.160862 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 10303.6 LOAD: AVG 0.119515 MAX 0.160862 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: TIME 10303.6 LOAD: AVG 0.119515 MAX 0.160862 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: ============== END OF LOAD BALANCING =============== 10303.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10303.6 PRESSURE: 3937000 -241.692 -6.28368 42.9789 -6.28405 -119.378 143.238 42.9789 143.237 24.0303 GPRESSURE: 3937000 -226.063 -10.1627 26.9874 -16.0429 -93.1825 83.5564 20.1983 177.522 75.1719 PRESSAVG: 3937000 -17.0085 -23.0483 24.8055 -23.0483 40.215 -6.81565 24.8055 -6.81565 -8.97688 GPRESSAVG: 3937000 -16.9789 -22.8257 24.3402 -23.4799 40.5342 -6.73907 24.8773 -6.33181 -9.13084 TIMING: 3937000 CPU: 10301.9, 0.00257482/step Wall: 10301.9, 0.00257482/step, 4.33642 hours remaining, 207.597656 MB of memory in use. ENERGY: 3937000 672.1278 1898.4453 1841.7201 121.0851 -212926.9050 18048.3904 0.0000 0.0000 34625.6961 -155719.4402 299.7573 -190345.1363 -155627.4392 299.0439 -112.3465 -81.3579 560136.3486 4.7432 4.8081 PRESSURE: 3938000 -133.195 -30.7536 39.7559 -30.7531 -138.682 40.586 39.7567 40.5864 -219.462 GPRESSURE: 3938000 -93.0181 -28.5804 73.4066 47.5746 -96.5004 -50.0158 -60.5476 30.6393 -187.305 PRESSAVG: 3938000 5.51908 30.6139 -26.2052 30.6139 -4.44501 3.24021 -26.2052 3.24018 2.73517 GPRESSAVG: 3938000 5.28259 30.8963 -25.861 30.5248 -4.34795 3.27813 -26.2167 2.90365 3.09529 TIMING: 3938000 CPU: 10304.5, 0.00256102/step Wall: 10304.5, 0.00256102/step, 4.31247 hours remaining, 207.664062 MB of memory in use. ENERGY: 3938000 604.8038 1863.6733 1849.5373 97.3944 -212551.1721 17850.5602 0.0000 0.0000 34484.0463 -155801.1568 298.5310 -190285.2031 -155704.5328 298.9904 -163.7797 -125.6077 562720.6849 1.2697 1.3433 PRESSURE: 3939000 -307.383 -105.376 -91.1645 -105.376 -323.728 -64.0462 -91.1661 -64.0451 -185.699 GPRESSURE: 3939000 -292.766 -100.321 -23.9209 -138.614 -312.567 -162.46 -83.7834 -44.0085 -113.537 PRESSAVG: 3939000 7.31721 29.2294 -12.6953 29.2294 0.936846 -10.3422 -12.6953 -10.3421 -7.59709 GPRESSAVG: 3939000 7.45293 28.9291 -12.9554 29.0297 0.969384 -10.006 -12.3333 -9.92156 -7.83406 TIMING: 3939000 CPU: 10307, 0.00256209/step Wall: 10307, 0.00256209/step, 4.31357 hours remaining, 207.664062 MB of memory in use. ENERGY: 3939000 638.3828 1891.2514 1855.8244 114.7461 -212356.2718 17797.4407 0.0000 0.0000 34518.4108 -155540.2156 298.8285 -190058.6263 -155443.4857 299.2773 -272.2699 -239.6231 563141.0769 0.2190 0.1961 PRESSURE: 3940000 1.88167 65.1375 108.045 65.1366 229.088 -67.8009 108.045 -67.8011 100.461 GPRESSURE: 3940000 44.0431 117.043 191.329 96.7958 196.654 75.527 85.0322 -94.2655 193.037 PRESSAVG: 3940000 12.1589 5.19113 27.4958 5.19111 14.0734 20.2986 27.4958 20.2986 -18.5112 GPRESSAVG: 3940000 12.2131 5.33604 27.6116 5.20385 14.1139 20.2773 27.4197 20.4037 -18.4811 TIMING: 3940000 CPU: 10309.6, 0.0025622/step Wall: 10309.6, 0.0025622/step, 4.31304 hours remaining, 207.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940000 616.8725 1908.9938 1820.8616 120.4761 -212899.3674 18321.1847 0.0000 0.0000 34692.7216 -155418.2571 300.3376 -190110.9787 -155323.7377 299.5762 110.4770 144.5782 562240.5020 2.5737 2.6153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3940000 WRITING COORDINATES TO RESTART FILE AT STEP 3940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10313.6 LDB: ============== END OF LOAD BALANCING =============== 10313.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10313.7 LDB: ============= START OF LOAD BALANCING ============== 10313.9 LDB: Largest compute 5785 load 0.023169 is 19.4% of average load 0.119562 LDB: Average compute 0.001369 is 1.1% of average load 0.119562 LDB: TIME 10313.9 LOAD: AVG 0.119562 MAX 0.162982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.52 MB LDB: TIME 10313.9 LOAD: AVG 0.119562 MAX 0.162982 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.594 MB LDB: TIME 10313.9 LOAD: AVG 0.119562 MAX 0.162982 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.594 MB LDB: ============== END OF LOAD BALANCING =============== 10313.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10313.9 PRESSURE: 3941000 3.50195 -29.6716 31.5844 -29.6719 114.674 102.381 31.5836 102.38 -143.489 GPRESSURE: 3941000 52.3455 12.7785 112.939 -28.5874 92.2165 74.802 -17.3517 150.629 -75.1393 PRESSAVG: 3941000 18.0445 -26.9564 0.750551 -26.9564 4.69961 -13.8978 0.750585 -13.8978 -41.1563 GPRESSAVG: 3941000 18.1349 -27.6255 0.531492 -26.5707 4.60312 -14.2096 0.640484 -13.8655 -40.9347 TIMING: 3941000 CPU: 10312.2, 0.00262012/step Wall: 10312.2, 0.00262012/step, 4.40981 hours remaining, 205.804688 MB of memory in use. ENERGY: 3941000 654.1109 1896.7499 1829.7217 104.1528 -212616.8110 18007.2020 0.0000 0.0000 34548.5156 -155576.3581 299.0892 -190124.8737 -155478.9547 299.5319 -8.4377 23.1409 560992.2752 -6.1374 -6.0656 PRESSURE: 3942000 350.05 19.7731 -156.426 19.7734 -55.0416 105.138 -156.426 105.137 104.075 GPRESSURE: 3942000 374.273 22.3792 -159.796 30.4816 -26.3737 95.6512 -145.447 64.93 145.85 PRESSAVG: 3942000 5.91344 8.51033 -9.13144 8.51033 9.59041 5.35344 -9.13142 5.35342 1.20385 GPRESSAVG: 3942000 5.56132 8.76085 -8.47073 8.38869 9.92196 5.5267 -8.99926 5.35232 1.00783 TIMING: 3942000 CPU: 10314.8, 0.00256201/step Wall: 10314.8, 0.00256201/step, 4.31129 hours remaining, 205.804688 MB of memory in use. ENERGY: 3942000 580.1243 1841.4418 1839.5939 108.0303 -213399.9476 18547.1444 0.0000 0.0000 34657.7236 -155825.8892 300.0346 -190483.6128 -155730.8746 298.6953 133.0280 164.5830 563251.0986 5.5692 5.4970 PRESSURE: 3943000 -47.8047 173.457 27.0732 173.457 260.731 -203.052 27.0731 -203.05 69.4477 GPRESSURE: 3943000 7.47925 185.815 -27.7284 243.679 306.14 -239.456 19.6789 -246.186 67.7984 PRESSAVG: 3943000 11.8744 28.367 23.2885 28.367 9.51255 15.9992 23.2885 15.9993 -17.099 GPRESSAVG: 3943000 11.892 28.5909 22.9955 28.3378 9.47798 15.9696 23.366 16.1313 -17.0385 TIMING: 3943000 CPU: 10317.3, 0.0025594/step Wall: 10317.3, 0.0025594/step, 4.30618 hours remaining, 205.804688 MB of memory in use. ENERGY: 3943000 619.4670 1908.2855 1841.5831 116.7293 -213264.7180 18535.8546 0.0000 0.0000 34321.2130 -155921.5856 297.1214 -190242.7986 -155825.9637 298.7131 94.1246 127.1391 562741.3507 1.4293 1.4438 PRESSURE: 3944000 -90.45 -140.935 57.107 -140.935 -180.93 46.3727 57.1062 46.3722 1.94356 GPRESSURE: 3944000 -45.5065 -193.14 74.5661 -59.4214 -141.734 11.8088 -17.8716 90.7141 8.65321 PRESSAVG: 3944000 -15.3147 -13.995 -4.99124 -13.995 -3.72007 1.80469 -4.9912 1.80471 9.93346 GPRESSAVG: 3944000 -15.2905 -14.2047 -4.57762 -13.9684 -3.55508 2.0183 -5.38105 1.68366 9.79847 TIMING: 3944000 CPU: 10319.9, 0.0025591/step Wall: 10319.9, 0.0025591/step, 4.30497 hours remaining, 205.804688 MB of memory in use. ENERGY: 3944000 640.8197 1908.2954 1827.9002 108.2577 -213365.1148 18292.2402 0.0000 0.0000 34455.7519 -156131.8497 298.2861 -190587.6015 -156030.1847 298.2628 -89.8122 -59.5290 564063.9173 -3.0338 -3.0157 LDB: ============= START OF LOAD BALANCING ============== 10323.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10323.9 LDB: =============== DONE WITH MIGRATION ================ 10323.9 LDB: ============= START OF LOAD BALANCING ============== 10324.2 LDB: Largest compute 5796 load 0.022333 is 18.7% of average load 0.119643 LDB: Average compute 0.001365 is 1.1% of average load 0.119643 LDB: TIME 10324.2 LOAD: AVG 0.119643 MAX 0.167297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 10324.2 LOAD: AVG 0.119643 MAX 0.167297 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: TIME 10324.2 LOAD: AVG 0.119643 MAX 0.167297 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10324.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10324.2 PRESSURE: 3945000 -15.6798 44.7203 -200.266 44.7207 -149.965 -106.21 -200.267 -106.209 39.9602 GPRESSURE: 3945000 9.01894 45.4442 -208.925 90.072 -102.373 -145.609 -83.1521 -52.7845 63.0538 PRESSAVG: 3945000 54.6822 -20.5955 -15.5042 -20.5955 -21.7898 3.61411 -15.5043 3.61409 -43.3469 GPRESSAVG: 3945000 55.0257 -20.8382 -16.0853 -19.8817 -21.9758 3.816 -14.9181 3.43389 -43.5811 TIMING: 3945000 CPU: 10322.5, 0.0025779/step Wall: 10322.5, 0.0025779/step, 4.33588 hours remaining, 206.500000 MB of memory in use. ENERGY: 3945000 645.3571 1909.4254 1829.4645 111.3511 -213125.9249 18239.1990 0.0000 0.0000 34322.9467 -156068.1811 297.1364 -190391.1278 -155978.9439 298.2817 -41.8947 -10.1000 562072.1733 -3.4848 -3.5104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3945000 WRITING COORDINATES TO RESTART FILE AT STEP 3945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3946000 105.735 105.789 30.3229 105.789 104.841 -167.101 30.3217 -167.1 50.6294 GPRESSURE: 3946000 123.767 33.5474 25.5396 122.093 189.962 -141.133 -58.4712 -165.423 39.7732 PRESSAVG: 3946000 -11.2078 22.5299 -14.0396 22.5299 -7.69652 -7.47992 -14.0396 -7.47985 21.4911 GPRESSAVG: 3946000 -11.3123 22.4829 -13.7996 21.9385 -7.76126 -7.87508 -14.7116 -7.45209 21.5716 TIMING: 3946000 CPU: 10325, 0.00258145/step Wall: 10325, 0.00258145/step, 4.34114 hours remaining, 206.636719 MB of memory in use. ENERGY: 3946000 656.4872 1922.8267 1816.2060 100.9438 -213254.2876 18359.7190 0.0000 0.0000 34606.2334 -155791.8716 299.5888 -190398.1049 -155702.6410 299.0092 87.0686 117.8339 560859.4862 0.8623 0.8327 PRESSURE: 3947000 -167.186 -123.649 54.1179 -123.649 30.6879 93.653 54.1181 93.6528 13.0489 GPRESSURE: 3947000 -165.489 -174.777 24.3114 -1.72708 35.0127 176.709 200.058 33.4696 89.1125 PRESSAVG: 3947000 -7.36803 -10.0298 18.2371 -10.0298 -4.06704 -13.0076 18.2371 -13.0077 1.50527 GPRESSAVG: 3947000 -7.61841 -10.0866 18.5619 -9.85747 -3.86128 -12.7149 18.406 -12.8803 1.25074 TIMING: 3947000 CPU: 10327.6, 0.00256206/step Wall: 10327.6, 0.00256206/step, 4.30781 hours remaining, 206.636719 MB of memory in use. ENERGY: 3947000 662.6286 1972.0902 1820.1050 106.2638 -213045.9277 18289.8535 0.0000 0.0000 34463.0439 -155731.9426 298.3492 -190194.9865 -155636.1929 298.8862 -41.1498 -13.7879 562046.4580 -3.3099 -3.4096 PRESSURE: 3948000 -300.125 65.9252 -117.936 65.926 110.032 37.8005 -117.936 37.8009 -369.619 GPRESSURE: 3948000 -273.992 51.2109 -83.3705 -15.2858 179.069 -17.3638 -142.868 100.379 -359.476 PRESSAVG: 3948000 3.65329 -21.7891 18.0817 -21.7891 35.8652 -32.4962 18.0817 -32.4961 -32.4227 GPRESSAVG: 3948000 3.84485 -21.6779 17.8474 -21.9917 35.8027 -32.6001 18.0807 -32.4199 -32.4433 TIMING: 3948000 CPU: 10330.2, 0.00255638/step Wall: 10330.2, 0.00255638/step, 4.29757 hours remaining, 206.636719 MB of memory in use. ENERGY: 3948000 657.3133 1937.6267 1859.5371 108.6973 -212962.3506 18039.9726 0.0000 0.0000 34589.4070 -155769.7965 299.4432 -190359.2034 -155683.8433 299.8761 -186.5707 -151.4666 564247.9907 2.3652 2.4014 LDB: ============= START OF LOAD BALANCING ============== 10334.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10334.2 LDB: =============== DONE WITH MIGRATION ================ 10334.2 LDB: ============= START OF LOAD BALANCING ============== 10334.4 LDB: Largest compute 5785 load 0.022043 is 18.4% of average load 0.119579 LDB: Average compute 0.001371 is 1.1% of average load 0.119579 LDB: TIME 10334.4 LOAD: AVG 0.119579 MAX 0.167913 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.133 MB LDB: TIME 10334.4 LOAD: AVG 0.119579 MAX 0.167913 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.133 MB LDB: TIME 10334.4 LOAD: AVG 0.119579 MAX 0.167913 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.133 MB LDB: ============== END OF LOAD BALANCING =============== 10334.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10334.5 PRESSURE: 3949000 77.3562 -56.595 51.8475 -56.595 101.022 -147.949 51.8478 -147.951 22.7363 GPRESSURE: 3949000 105.634 -29.5839 10.1689 -51.5249 109.366 -118.029 35.5082 -267.535 94.0254 PRESSAVG: 3949000 26.0756 -20.6085 -38.6603 -20.6085 -13.5172 -23.2058 -38.6603 -23.2058 -2.4805 GPRESSAVG: 3949000 26.4789 -20.9045 -38.8129 -20.1473 -14.0445 -23.2307 -38.5062 -23.6187 -2.37705 TIMING: 3949000 CPU: 10332.7, 0.00257962/step Wall: 10332.7, 0.00257962/step, 4.33591 hours remaining, 206.382812 MB of memory in use. ENERGY: 3949000 677.6791 1920.8619 1832.7421 121.1577 -213056.1220 18334.5196 0.0000 0.0000 34328.6362 -155840.5254 297.1856 -190169.1616 -155741.6725 298.7072 67.0382 103.0084 562272.0226 3.3593 3.3524 PRESSURE: 3950000 -207.837 -11.9968 -114.654 -11.9972 -203.416 64.0358 -114.655 64.0352 -210.547 GPRESSURE: 3950000 -191.509 32.9562 -100.514 -5.9745 -165.196 25.5516 -47.2397 57.211 -163.422 PRESSAVG: 3950000 18.2741 4.8537 -13.4579 4.85373 16.8613 22.8365 -13.4579 22.8365 -33.0706 GPRESSAVG: 3950000 17.9473 4.76551 -13.2216 4.40597 17.0758 22.75 -13.8504 23.0472 -32.9618 TIMING: 3950000 CPU: 10335.3, 0.00256896/step Wall: 10335.3, 0.00256896/step, 4.31729 hours remaining, 206.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3950000 641.6284 1848.3852 1810.6395 110.2860 -212331.9867 17864.9444 0.0000 0.0000 34394.8366 -155661.2665 297.7587 -190056.1032 -155567.9242 299.0721 -207.2667 -173.3757 563650.5340 0.6883 0.6871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3950000 WRITING COORDINATES TO RESTART FILE AT STEP 3950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3951000 -54.8998 -49.2575 -163.496 -49.258 260.467 -138.689 -163.495 -138.689 -200.027 GPRESSURE: 3951000 -54.6503 -34.3595 -168.82 -49.8237 289.16 -69.0986 -188.774 -158.89 -151.828 PRESSAVG: 3951000 1.62285 -19.4366 17.8563 -19.4367 -1.6831 -0.749149 17.8563 -0.749142 -2.64699 GPRESSAVG: 3951000 1.41824 -18.9319 17.748 -19.1298 -1.71685 -0.405303 17.9765 -1.05013 -2.8048 TIMING: 3951000 CPU: 10338, 0.0026579/step Wall: 10338, 0.0026579/step, 4.46602 hours remaining, 206.453125 MB of memory in use. ENERGY: 3951000 614.5314 1885.3433 1818.5532 114.0184 -212809.4879 18007.4912 0.0000 0.0000 34654.9608 -155714.5896 300.0107 -190369.5504 -155616.4853 298.8743 1.8469 27.5606 562278.6016 -0.9024 -1.0345 PRESSURE: 3952000 -43.6875 -35.2521 -6.03233 -35.2532 79.5177 -50.2129 -6.0333 -50.2133 -230.61 GPRESSURE: 3952000 -26.0982 37.3549 -56.8919 -21.9262 122.78 -8.19607 61.5421 -196.786 -193.887 PRESSAVG: 3952000 -13.2325 5.89017 -17.7593 5.89012 11.9654 -17.9706 -17.7593 -17.9706 10.3167 GPRESSAVG: 3952000 -12.9478 5.59645 -17.4961 5.804 11.7684 -17.7033 -17.8783 -17.918 10.3815 TIMING: 3952000 CPU: 10340.5, 0.00256927/step Wall: 10340.5, 0.00256927/step, 4.31638 hours remaining, 206.453125 MB of memory in use. ENERGY: 3952000 618.0025 1921.7148 1857.7424 111.0604 -212617.9411 17954.6422 0.0000 0.0000 34768.8602 -155385.9187 300.9967 -190154.7788 -155292.3366 299.7674 -64.9267 -32.4017 562065.2456 3.0165 3.0674 LDB: ============= START OF LOAD BALANCING ============== 10344.6 LDB: ============== END OF LOAD BALANCING =============== 10344.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10344.6 LDB: ============= START OF LOAD BALANCING ============== 10344.8 LDB: Largest compute 5796 load 0.021746 is 18.2% of average load 0.119623 LDB: Average compute 0.001365 is 1.1% of average load 0.119623 LDB: TIME 10344.8 LOAD: AVG 0.119623 MAX 0.168244 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.41 MB LDB: TIME 10344.8 LOAD: AVG 0.119623 MAX 0.168244 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.547 MB LDB: TIME 10344.8 LOAD: AVG 0.119623 MAX 0.168244 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.547 MB LDB: ============== END OF LOAD BALANCING =============== 10344.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10344.8 PRESSURE: 3953000 -198.921 103.224 -86.6639 103.226 125.033 -181.308 -86.6629 -181.306 74.1832 GPRESSURE: 3953000 -162.11 135.709 -18.0565 50.3775 150.125 -234.938 -96.0339 -169.143 121.788 PRESSAVG: 3953000 8.06261 -0.141773 12.6311 -0.141763 26.9305 -4.53643 12.6311 -4.53639 -43.3658 GPRESSAVG: 3953000 8.07389 -0.168057 12.3228 -0.0844137 27.1157 -5.32632 12.6858 -3.92326 -43.7936 TIMING: 3953000 CPU: 10343.1, 0.00257975/step Wall: 10343.1, 0.00257975/step, 4.33327 hours remaining, 205.601562 MB of memory in use. ENERGY: 3953000 645.4505 1922.0604 1813.3021 104.5588 -212964.3481 18367.5151 0.0000 0.0000 34801.7305 -155309.7307 301.2813 -190111.4612 -155215.5472 300.2058 0.0984 36.6010 564303.4814 -2.7909 -2.8680 PRESSURE: 3954000 -67.054 80.7055 205.406 80.7053 -280.266 0.785677 205.406 0.786391 -158.018 GPRESSURE: 3954000 -42.2147 106.472 175.383 49.9538 -217.817 -92.8446 109.814 38.0706 -145.408 PRESSAVG: 3954000 9.98917 13.1394 3.32138 13.1395 -0.430539 -14.4965 3.32136 -14.4965 8.58599 GPRESSAVG: 3954000 9.69368 13.223 3.19635 13.109 -0.0230772 -14.1022 3.5954 -14.7982 8.64029 TIMING: 3954000 CPU: 10345.7, 0.00256383/step Wall: 10345.7, 0.00256383/step, 4.30581 hours remaining, 205.925781 MB of memory in use. ENERGY: 3954000 660.6851 1900.1161 1867.6356 101.4201 -213134.4384 18068.3196 0.0000 0.0000 34699.1570 -155837.1049 300.3933 -190536.2619 -155745.2580 299.7028 -168.4461 -135.1465 562977.4661 6.0482 6.1036 PRESSURE: 3955000 -68.7073 47.3331 -94.5199 47.3321 140.859 19.9385 -94.5191 19.9393 -40.0002 GPRESSURE: 3955000 -0.140261 98.3831 -141.289 19.7864 153.865 49.1739 -57.9048 40.2201 -19.9913 PRESSAVG: 3955000 49.7668 3.16895 -36.1495 3.16898 -22.5689 29.3682 -36.1494 29.3682 -29.1663 GPRESSAVG: 3955000 50.1246 3.21504 -36.199 3.16257 -23.1115 29.3995 -35.9539 29.4937 -29.2098 TIMING: 3955000 CPU: 10348.3, 0.00256998/step Wall: 10348.3, 0.00256998/step, 4.31543 hours remaining, 206.171875 MB of memory in use. ENERGY: 3955000 634.1929 1868.6962 1853.7097 103.9331 -212802.2845 18132.9299 0.0000 0.0000 34817.1695 -155391.6531 301.4149 -190208.8227 -155295.3135 299.3423 10.7170 44.5778 561789.8644 -0.6561 -0.7323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3955000 WRITING COORDINATES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3956000 -18.8754 132.265 -172.457 132.266 317.748 -106.215 -172.457 -106.216 -49.8292 GPRESSURE: 3956000 -8.19503 99.141 -69.3897 117.247 322.475 -106.316 -202.571 -97.087 47.7043 PRESSAVG: 3956000 15.1329 4.56454 -6.55325 4.56455 8.86356 -7.99131 -6.55326 -7.99127 -24.8286 GPRESSAVG: 3956000 15.1286 4.40471 -6.66384 4.53788 8.86127 -7.71533 -6.30731 -7.70916 -24.7799 TIMING: 3956000 CPU: 10350.8, 0.00259191/step Wall: 10350.8, 0.00259191/step, 4.35153 hours remaining, 206.171875 MB of memory in use. ENERGY: 3956000 664.0553 1905.0814 1825.3373 104.2871 -213077.4554 18413.9661 0.0000 0.0000 34476.2847 -155688.4434 298.4638 -190164.7281 -155594.6926 299.5526 83.0144 120.6614 561728.7099 -0.2774 -0.2633 LDB: ============= START OF LOAD BALANCING ============== 10354.9 LDB: ============== END OF LOAD BALANCING =============== 10354.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10354.9 LDB: ============= START OF LOAD BALANCING ============== 10355.1 LDB: Largest compute 5785 load 0.021638 is 18.1% of average load 0.119651 LDB: Average compute 0.001366 is 1.1% of average load 0.119651 LDB: TIME 10355.1 LOAD: AVG 0.119651 MAX 0.164842 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.047 MB LDB: TIME 10355.1 LOAD: AVG 0.119651 MAX 0.164842 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.047 MB LDB: TIME 10355.1 LOAD: AVG 0.119651 MAX 0.164842 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10355.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10355.1 PRESSURE: 3957000 76.8769 60.7145 15.3688 60.7146 -89.2408 42.3079 15.3678 42.3087 -254.422 GPRESSURE: 3957000 129.972 37.1484 26.2046 35.0664 -81.3204 -2.37818 76.9337 54.9456 -209.884 PRESSAVG: 3957000 18.7282 3.29437 6.96377 3.29434 -24.0549 16.3138 6.96376 16.3138 9.01297 GPRESSAVG: 3957000 18.9461 3.2884 7.60139 3.84049 -24.0425 16.2034 6.31049 15.9076 9.08554 TIMING: 3957000 CPU: 10353.4, 0.00257667/step Wall: 10353.4, 0.00257667/step, 4.32522 hours remaining, 205.640625 MB of memory in use. ENERGY: 3957000 630.5092 1862.8745 1821.5840 110.0792 -212871.4186 17991.3683 0.0000 0.0000 34649.7412 -155805.2622 299.9655 -190455.0034 -155715.5292 298.8610 -88.9288 -53.7442 561692.6754 1.2287 1.3297 PRESSURE: 3958000 136.135 -183.97 -26.7289 -183.969 23.3511 -83.0539 -26.729 -83.0527 -59.3854 GPRESSURE: 3958000 110.076 -110.533 -32.3849 -158.669 115.112 -15.2973 -113.072 -78.1893 -17.457 PRESSAVG: 3958000 18.2744 -21.1745 -36.6275 -21.1745 9.1794 3.81365 -36.6274 3.81363 -6.79688 GPRESSAVG: 3958000 18.1955 -20.6578 -37.0319 -21.8439 9.18943 3.79977 -36.125 3.92709 -6.95102 TIMING: 3958000 CPU: 10356, 0.00256631/step Wall: 10356, 0.00256631/step, 4.30712 hours remaining, 205.972656 MB of memory in use. ENERGY: 3958000 672.7852 1841.3678 1849.3903 96.7186 -212588.1451 17997.7120 0.0000 0.0000 34333.6265 -155796.5447 297.2288 -190130.1713 -155697.9999 298.9466 33.3668 69.2434 561102.5586 6.8856 6.8113 PRESSURE: 3959000 -261.233 89.2899 -8.85291 89.2902 1.65875 24.4431 -8.85226 24.4433 -97.1621 GPRESSURE: 3959000 -210.075 36.8434 22.8893 140.506 -8.05518 -109.993 -31.4186 35.9177 -45.2318 PRESSAVG: 3959000 -17.0865 -30.4745 12.7273 -30.4745 10.7976 -7.34799 12.7273 -7.34796 4.00132 GPRESSAVG: 3959000 -17.3808 -30.752 12.891 -29.6369 10.7046 -7.12504 12.8595 -7.19553 4.2476 TIMING: 3959000 CPU: 10358.6, 0.00256203/step Wall: 10358.6, 0.00256203/step, 4.29923 hours remaining, 205.972656 MB of memory in use. ENERGY: 3959000 669.0109 1863.4642 1812.8930 107.6872 -212976.1111 18105.2711 0.0000 0.0000 34715.2030 -155702.5818 300.5322 -190417.7848 -155609.5311 299.1286 -118.9121 -87.7874 561952.3435 -0.7625 -0.8095 PRESSURE: 3960000 -160.903 -114.778 124.608 -114.777 115.409 104.165 124.608 104.165 -18.0886 GPRESSURE: 3960000 -96.755 -74.6942 130.59 -99.9229 127.693 78.9413 150.233 112.484 -0.128685 PRESSAVG: 3960000 -13.2404 -0.665787 21.4711 -0.665792 18.8719 -19.3779 21.4711 -19.3779 3.05113 GPRESSAVG: 3960000 -13.3118 -1.18156 21.2798 -1.00145 18.8475 -19.4853 21.5074 -19.3378 2.79938 TIMING: 3960000 CPU: 10361.1, 0.00256088/step Wall: 10361.1, 0.00256088/step, 4.29659 hours remaining, 205.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960000 627.6520 1812.6349 1848.8652 105.8669 -212722.4869 18150.7904 0.0000 0.0000 34558.3812 -155618.2963 299.1746 -190176.6775 -155520.7063 298.9455 -21.1942 10.2696 562356.2527 2.8942 2.7784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3960000 WRITING COORDINATES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10365.2 LDB: ============== END OF LOAD BALANCING =============== 10365.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10365.2 LDB: ============= START OF LOAD BALANCING ============== 10365.4 LDB: Largest compute 5785 load 0.022017 is 18.4% of average load 0.119564 LDB: Average compute 0.001358 is 1.1% of average load 0.119564 LDB: TIME 10365.4 LOAD: AVG 0.119564 MAX 0.166863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.055 MB LDB: TIME 10365.4 LOAD: AVG 0.119564 MAX 0.166863 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.258 MB LDB: TIME 10365.4 LOAD: AVG 0.119564 MAX 0.166863 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.258 MB LDB: ============== END OF LOAD BALANCING =============== 10365.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10365.4 PRESSURE: 3961000 18.5749 -8.16678 -35.2887 -8.16723 1.40364 -46.3418 -35.2901 -46.341 -115.588 GPRESSURE: 3961000 83.7126 78.4886 0.262599 -89.5261 32.8099 -5.7515 -141.931 32.979 -112.624 PRESSAVG: 3961000 23.1 -1.84198 7.20428 -1.84197 28.4156 4.67205 7.20426 4.67205 -41.5406 GPRESSAVG: 3961000 22.947 -1.47792 7.64942 -1.8753 28.4694 5.00446 7.02228 4.54949 -41.6712 TIMING: 3961000 CPU: 10363.7, 0.00259397/step Wall: 10363.7, 0.00259397/step, 4.35139 hours remaining, 206.550781 MB of memory in use. ENERGY: 3961000 638.6703 1871.6913 1825.5034 119.2086 -212764.1978 18221.0824 0.0000 0.0000 34634.6884 -155453.3535 299.8352 -190088.0419 -155369.2450 299.7154 -31.8697 1.2995 562087.5067 3.3250 3.2484 PRESSURE: 3962000 101.846 -4.49539 52.9804 -4.49548 -67.3634 -157.562 52.9812 -157.562 -286.732 GPRESSURE: 3962000 135.244 -9.66145 41.4657 -75.9397 -58.0438 -126.213 86.8413 -169.22 -229.174 PRESSAVG: 3962000 19.5562 5.55444 -3.60811 5.55444 -18.8239 42.4528 -3.60809 42.4528 -22.8176 GPRESSAVG: 3962000 19.4371 5.18148 -3.50182 5.59718 -18.7427 41.8291 -3.74583 42.9599 -22.8362 TIMING: 3962000 CPU: 10366.3, 0.00256048/step Wall: 10366.3, 0.00256048/step, 4.29449 hours remaining, 206.550781 MB of memory in use. ENERGY: 3962000 629.6538 1846.2285 1864.9711 112.9967 -213143.8481 18172.6487 0.0000 0.0000 34552.2945 -155965.0549 299.1219 -190517.3493 -155866.3686 299.1400 -84.0834 -50.6580 562768.5589 -7.3618 -7.3806 PRESSURE: 3963000 -12.6184 -60.3501 -23.0974 -60.3512 -52.2307 -206.791 -23.0982 -206.789 -18.1447 GPRESSURE: 3963000 35.3309 -83.9805 -31.9203 -44.9208 -18.4698 -213.08 -17.7886 -210.518 -4.95144 PRESSAVG: 3963000 26.5385 0.0565257 9.44866 0.0564887 -6.04869 -37.0104 9.44864 -37.0104 1.98628 GPRESSAVG: 3963000 26.6447 0.374106 9.3804 -0.329184 -5.98641 -36.2517 9.95183 -37.9862 1.79781 TIMING: 3963000 CPU: 10368.8, 0.00255784/step Wall: 10368.8, 0.00255784/step, 4.28935 hours remaining, 206.687500 MB of memory in use. ENERGY: 3963000 664.5744 1840.1985 1848.4768 101.9760 -213538.4809 18231.8757 0.0000 0.0000 34703.7321 -156147.6474 300.4329 -190851.3795 -156055.1047 298.0458 -27.6646 3.9699 560480.3148 7.4920 7.4854 PRESSURE: 3964000 -270.508 -117.868 -38.4552 -117.868 -106.04 95.3413 -38.4555 95.342 84.8017 GPRESSURE: 3964000 -212.41 -120.192 136.726 -83.7646 -123.626 63.2488 -116.026 127.522 138.02 PRESSAVG: 3964000 15.6955 18.2788 -0.899985 18.2788 -16.7737 -0.0647436 -0.900048 -0.0647726 -15.3949 GPRESSAVG: 3964000 15.8008 18.3347 -0.870654 18.0208 -16.6745 -0.413873 -1.05215 0.441037 -15.5585 TIMING: 3964000 CPU: 10371.4, 0.002562/step Wall: 10371.4, 0.002562/step, 4.29562 hours remaining, 206.687500 MB of memory in use. ENERGY: 3964000 664.6977 1916.9079 1841.1772 104.9459 -213295.3940 18164.8269 0.0000 0.0000 34611.5529 -155991.2855 299.6349 -190602.8384 -155884.9077 298.1015 -97.2488 -66.0051 562054.1683 -5.4910 -5.4774 LDB: ============= START OF LOAD BALANCING ============== 10375.4 LDB: ============== END OF LOAD BALANCING =============== 10375.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10375.4 LDB: ============= START OF LOAD BALANCING ============== 10375.7 LDB: Largest compute 5785 load 0.022363 is 18.7% of average load 0.119551 LDB: Average compute 0.001366 is 1.1% of average load 0.119551 LDB: TIME 10375.7 LOAD: AVG 0.119551 MAX 0.165592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.105 MB LDB: TIME 10375.7 LOAD: AVG 0.119551 MAX 0.165592 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.215 MB LDB: TIME 10375.7 LOAD: AVG 0.119551 MAX 0.165592 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10375.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10375.7 PRESSURE: 3965000 -179.134 92.5416 6.95201 92.5416 109.174 16.8205 6.95205 16.8206 -78.6105 GPRESSURE: 3965000 -90.649 41.9392 47.9325 60.6231 119.475 74.8856 34.3765 3.66684 -72.3487 PRESSAVG: 3965000 -5.68016 1.73844 -32.8749 1.73846 -34.5153 26.6868 -32.8749 26.6867 33.3592 GPRESSAVG: 3965000 -5.45477 1.61664 -32.6753 2.17039 -34.6834 27.2748 -33.0885 26.5186 33.2837 TIMING: 3965000 CPU: 10374, 0.00257895/step Wall: 10374, 0.00257895/step, 4.32332 hours remaining, 207.156250 MB of memory in use. ENERGY: 3965000 638.3012 1917.6268 1847.2753 118.7740 -213052.5773 18182.1776 0.0000 0.0000 34587.3933 -155761.0291 299.4257 -190348.4223 -155667.5680 298.7614 -49.5234 -14.5075 562312.7092 -2.2788 -2.2848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3965000 WRITING COORDINATES TO RESTART FILE AT STEP 3965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3966000 -170.98 59.595 -122.072 59.5949 -175.366 7.87163 -122.073 7.87243 -178.18 GPRESSURE: 3966000 -153.281 35.7585 -89.1162 35.6261 -119.633 -57.2148 -161.702 12.2909 -160.277 PRESSAVG: 3966000 -2.47937 -15.9986 -9.81051 -15.9986 16.5918 2.60545 -9.81052 2.60544 -14.2947 GPRESSAVG: 3966000 -2.2023 -16.0455 -10.4636 -16.1724 16.2135 2.07961 -9.80451 2.4909 -14.2658 TIMING: 3966000 CPU: 10381.1, 0.00716718/step Wall: 10381.1, 0.00716718/step, 12.013 hours remaining, 207.222656 MB of memory in use. ENERGY: 3966000 649.6906 1890.3747 1849.2359 116.5569 -213133.6980 18062.9855 0.0000 0.0000 34568.9991 -155995.8553 299.2665 -190564.8544 -155900.5450 299.2580 -174.8421 -144.3972 563132.6625 -0.0608 -0.0849 PRESSURE: 3967000 -133.158 11.5346 187.061 11.5335 -171.643 36.5135 187.06 36.5139 11.7132 GPRESSURE: 3967000 -124.093 -38.8882 178.047 27.6881 -129.912 35.0798 176.479 21.6258 54.0948 PRESSAVG: 3967000 -3.90218 31.5539 6.29489 31.5539 29.9805 -6.66811 6.29489 -6.66813 -25.3603 GPRESSAVG: 3967000 -4.29352 31.4914 6.41032 31.5122 30.0138 -6.60555 6.1917 -6.29759 -24.9645 TIMING: 3967000 CPU: 10383.7, 0.00256219/step Wall: 10383.7, 0.00256219/step, 4.2938 hours remaining, 207.222656 MB of memory in use. ENERGY: 3967000 613.0363 1840.2126 1884.5452 111.5409 -212858.0890 18002.4029 0.0000 0.0000 34354.5427 -156051.8083 297.4099 -190406.3510 -155964.0712 298.5714 -97.6957 -66.6369 561749.7120 0.2393 0.2519 PRESSURE: 3968000 -104.396 -18.425 176.516 -18.4247 58.4082 -70.9757 176.516 -70.9767 123.034 GPRESSURE: 3968000 -54.0829 -40.6146 83.3761 19.5215 110.614 -67.1312 230.984 15.4735 119.27 PRESSAVG: 3968000 12.4076 -11.2435 -13.3804 -11.2435 -69.2703 -37.4264 -13.3804 -37.4263 52.753 GPRESSAVG: 3968000 12.36 -11.0681 -13.4532 -10.6744 -69.0622 -37.4158 -13.1995 -37.4607 52.7627 TIMING: 3968000 CPU: 10386.3, 0.00255819/step Wall: 10386.3, 0.00255819/step, 4.28639 hours remaining, 207.222656 MB of memory in use. ENERGY: 3968000 624.9423 1910.1273 1893.7109 119.1117 -213269.5508 18242.0066 0.0000 0.0000 34397.6849 -156081.9670 297.7834 -190479.6519 -155990.3477 298.4834 25.6822 58.6006 561406.5855 -1.3699 -1.3132 LDB: ============= START OF LOAD BALANCING ============== 10390.3 LDB: ============== END OF LOAD BALANCING =============== 10390.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10390.3 LDB: ============= START OF LOAD BALANCING ============== 10390.5 LDB: Largest compute 5796 load 0.021660 is 18.1% of average load 0.119659 LDB: Average compute 0.001367 is 1.1% of average load 0.119659 LDB: TIME 10390.5 LOAD: AVG 0.119659 MAX 0.168534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.914 MB LDB: TIME 10390.5 LOAD: AVG 0.119659 MAX 0.168534 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.121 MB LDB: TIME 10390.5 LOAD: AVG 0.119659 MAX 0.168534 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10390.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10390.5 PRESSURE: 3969000 -192.464 33.1115 -16.7305 33.1114 -13.1901 6.04455 -16.7317 6.04316 252.321 GPRESSURE: 3969000 -135.662 13.619 -32.5122 8.81042 13.0541 52.3794 145.342 1.8938 276.145 PRESSAVG: 3969000 -17.1359 16.03 5.92675 16.03 -9.82318 11.1564 5.92677 11.1565 26.3209 GPRESSAVG: 3969000 -17.012 16.1405 5.70128 15.2692 -9.9974 10.764 6.02704 11.0594 26.3115 TIMING: 3969000 CPU: 10388.8, 0.00257696/step Wall: 10388.8, 0.00257696/step, 4.31712 hours remaining, 205.074219 MB of memory in use. ENERGY: 3969000 616.8823 1873.6752 1861.7727 97.9481 -212922.9418 18249.6188 0.0000 0.0000 34548.7461 -155674.2986 299.0911 -190223.0447 -155582.0090 298.8858 15.5554 51.1790 563468.8707 -0.2127 -0.2326 PRESSURE: 3970000 -93.0076 -194.734 -4.9289 -194.733 -180.694 104.255 -4.92855 104.255 -360.036 GPRESSURE: 3970000 -66.8396 -106.095 10.7287 -210.549 -143.932 130.549 -15.7549 106.807 -322.116 PRESSAVG: 3970000 12.1643 0.509832 -20.0474 0.509851 -17.5728 13.6338 -20.0474 13.6337 3.34527 GPRESSAVG: 3970000 11.7965 0.529504 -20.1097 0.783012 -17.6961 14.0578 -19.9186 13.6331 3.4551 TIMING: 3970000 CPU: 10391.4, 0.00256142/step Wall: 10391.4, 0.00256142/step, 4.29038 hours remaining, 205.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970000 615.9947 1806.8885 1836.0550 102.3112 -212817.4480 18106.0711 0.0000 0.0000 34653.0355 -155697.0920 299.9940 -190350.1275 -155605.8485 298.7805 -211.2460 -177.6291 564134.1628 -0.6877 -0.8148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3970000 WRITING COORDINATES TO RESTART FILE AT STEP 3970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3971000 25.3735 45.4712 -80.9675 45.4705 38.9238 -13.9027 -80.968 -13.9021 -73.6449 GPRESSURE: 3971000 57.2179 78.1913 -111.264 10.1259 30.3653 33.2396 -99.5131 -40.4842 9.79102 PRESSAVG: 3971000 -12.666 -16.098 13.1854 -16.098 13.9718 33.147 13.1855 33.1471 15.0907 GPRESSAVG: 3971000 -12.7628 -16.5586 13.1105 -16.3503 13.7767 33.0179 13.5196 33.4626 15.2457 TIMING: 3971000 CPU: 10394, 0.00259507/step Wall: 10394, 0.00259507/step, 4.34602 hours remaining, 205.375000 MB of memory in use. ENERGY: 3971000 638.7733 1898.1026 1829.6683 103.4309 -212864.3994 18338.7536 0.0000 0.0000 34628.0245 -155427.6461 299.7775 -190055.6706 -155329.8835 299.3397 -3.1159 32.4581 562863.0115 5.4655 5.4198 PRESSURE: 3972000 -43.8166 72.9892 -62.1913 72.9899 -121.522 -89.6378 -62.1922 -89.6382 -58.9453 GPRESSURE: 3972000 -25.7656 87.4814 -131.159 -25.9362 -77.5567 -59.1178 -35.2939 -128.72 -16.8677 PRESSAVG: 3972000 4.83524 -10.3647 26.0631 -10.3647 -22.7311 5.48805 26.0631 5.48806 7.48811 GPRESSAVG: 3972000 4.82093 -10.0206 26.0357 -10.4669 -22.6382 5.50046 25.459 5.50348 7.12495 TIMING: 3972000 CPU: 10396.6, 0.00256196/step Wall: 10396.6, 0.00256196/step, 4.28986 hours remaining, 205.375000 MB of memory in use. ENERGY: 3972000 650.0065 1880.8138 1831.7205 104.5364 -212656.1533 18006.6682 0.0000 0.0000 34374.9152 -155807.4929 297.5863 -190182.4081 -155715.9056 299.7485 -74.7613 -40.0633 564001.1218 -3.4693 -3.5641 LDB: ============= START OF LOAD BALANCING ============== 10400.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10400.6 LDB: =============== DONE WITH MIGRATION ================ 10400.6 LDB: ============= START OF LOAD BALANCING ============== 10400.8 LDB: Largest compute 5796 load 0.021317 is 17.8% of average load 0.119583 LDB: Average compute 0.001362 is 1.1% of average load 0.119583 LDB: TIME 10400.8 LOAD: AVG 0.119583 MAX 0.170314 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.793 MB LDB: TIME 10400.8 LOAD: AVG 0.119583 MAX 0.170314 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.859 MB LDB: TIME 10400.8 LOAD: AVG 0.119583 MAX 0.170314 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10400.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10400.8 PRESSURE: 3973000 -123.278 -23.953 -173.309 -23.9532 -55.6686 31.959 -173.309 31.9599 -281.046 GPRESSURE: 3973000 -75.2301 -16.3149 -158.876 -76.5459 -26.7544 31.8536 -99.7832 34.0478 -263.566 PRESSAVG: 3973000 7.77431 -15.7478 -2.97256 -15.7478 -9.64103 -13.3994 -2.97254 -13.3994 -19.6995 GPRESSAVG: 3973000 7.77103 -16.0592 -2.96102 -16.1151 -9.34641 -13.2734 -3.42443 -13.395 -19.8566 TIMING: 3973000 CPU: 10399.1, 0.00257495/step Wall: 10399.1, 0.00257495/step, 4.3109 hours remaining, 207.035156 MB of memory in use. ENERGY: 3973000 681.8941 1892.7031 1823.8066 100.5461 -212789.8594 18060.2190 0.0000 0.0000 34729.7492 -155500.9412 300.6581 -190230.6904 -155403.4130 299.0160 -153.3309 -121.8502 564528.9067 -7.1887 -7.1440 PRESSURE: 3974000 -40.3158 159.212 82.0121 159.214 32.8228 -45.0233 82.0118 -45.0228 -130.265 GPRESSURE: 3974000 -2.97447 200.537 116.056 158.258 66.7172 -15.6679 -7.09472 -11.8042 -107.932 PRESSAVG: 3974000 -25.5586 -0.924024 21.9109 -0.924028 8.08719 -5.87619 21.9109 -5.87623 -1.16826 GPRESSAVG: 3974000 -25.6422 -0.364223 21.8045 -0.791234 7.82843 -5.66603 22.7579 -6.1035 -0.80805 TIMING: 3974000 CPU: 10401.7, 0.00256038/step Wall: 10401.7, 0.00256038/step, 4.28578 hours remaining, 207.238281 MB of memory in use. ENERGY: 3974000 649.8244 1841.3446 1878.8168 116.2691 -212841.0642 18100.7143 0.0000 0.0000 34923.2782 -155330.8168 302.3335 -190254.0950 -155240.2450 300.1528 -45.9195 -14.7297 563270.8743 -6.2132 -6.2073 PRESSURE: 3975000 -73.3315 23.0855 16.7591 23.0859 121.69 -20.8928 16.7585 -20.8928 74.6496 GPRESSURE: 3975000 -37.4854 79.6872 -0.853485 16.9157 210.541 -32.014 33.2463 44.6 49.3508 PRESSAVG: 3975000 -42.8557 14.6939 -14.1874 14.6939 10.4736 32.6171 -14.1874 32.6171 28.9554 GPRESSAVG: 3975000 -42.5527 14.1473 -14.5336 15.1842 10.4913 32.3242 -14.3417 32.5287 28.7764 TIMING: 3975000 CPU: 10404.2, 0.00255861/step Wall: 10404.2, 0.00255861/step, 4.28211 hours remaining, 207.238281 MB of memory in use. ENERGY: 3975000 590.8039 1906.1681 1799.8918 102.0046 -212512.8760 18064.9789 0.0000 0.0000 34660.1962 -155388.8324 300.0560 -190049.0287 -155287.7122 300.1648 41.0028 74.1356 562105.2796 -1.1422 -1.0950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3975000 WRITING COORDINATES TO RESTART FILE AT STEP 3975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3976000 18.9699 169.689 -82.4296 169.688 -213.087 -176.636 -82.4295 -176.637 -132.483 GPRESSURE: 3976000 15.2853 120.23 -59.0173 152.36 -184.741 -158.405 -181.061 -169.416 -59.1969 PRESSAVG: 3976000 11.3904 17.2034 48.6169 17.2034 26.2048 53.3079 48.6169 53.308 -27.2669 GPRESSAVG: 3976000 11.6072 17.4852 48.962 17.2482 26.0282 53.2984 48.1797 53.5469 -27.4788 TIMING: 3976000 CPU: 10407, 0.00271015/step Wall: 10407, 0.00271015/step, 4.53498 hours remaining, 207.238281 MB of memory in use. ENERGY: 3976000 659.6587 1927.6159 1851.4627 97.5039 -212229.9479 17839.4825 0.0000 0.0000 34598.1578 -155256.0664 299.5189 -189854.2242 -155160.0213 300.3682 -108.8668 -76.2176 564245.5164 3.4428 3.3855 LDB: ============= START OF LOAD BALANCING ============== 10411 LDB: ============== END OF LOAD BALANCING =============== 10411 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10411 LDB: ============= START OF LOAD BALANCING ============== 10411.2 LDB: Largest compute 5796 load 0.021338 is 17.8% of average load 0.119565 LDB: Average compute 0.001370 is 1.1% of average load 0.119565 LDB: TIME 10411.2 LOAD: AVG 0.119565 MAX 0.168863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.195 MB LDB: TIME 10411.2 LOAD: AVG 0.119565 MAX 0.168863 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.27 MB LDB: TIME 10411.2 LOAD: AVG 0.119565 MAX 0.168863 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10411.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10411.2 PRESSURE: 3977000 -120.784 37.2265 195.133 37.2273 -65.7436 -59.2285 195.134 -59.227 103.542 GPRESSURE: 3977000 -154.224 -40.8989 208.621 69.2089 -15.3915 84.4491 115.072 -91.4934 173.213 PRESSAVG: 3977000 -16.7295 -33.3608 -16.6643 -33.3608 35.4233 -22.3249 -16.6643 -22.3249 -12.2519 GPRESSAVG: 3977000 -16.674 -33.6148 -16.7386 -33.3699 35.4485 -21.9615 -16.8206 -22.3418 -12.1127 TIMING: 3977000 CPU: 10409.5, 0.00257364/step Wall: 10409.5, 0.00257364/step, 4.30584 hours remaining, 206.035156 MB of memory in use. ENERGY: 3977000 628.2906 1891.1415 1833.3590 128.1093 -212651.0979 18040.7424 0.0000 0.0000 34706.0882 -155423.3669 300.4533 -190129.4551 -155325.8527 300.9056 -27.6619 1.1994 561347.4683 2.1473 2.2206 PRESSURE: 3978000 61.4043 -15.6962 -149.263 -15.6964 -200.305 -33.1065 -149.263 -33.1067 -178.696 GPRESSURE: 3978000 108.122 6.87968 -98.1564 -11.4281 -120.401 -49.1028 -182.199 -98.7432 -201.498 PRESSAVG: 3978000 -5.74692 -37.2464 2.58414 -37.2464 -14.6287 -1.97311 2.58415 -1.97309 12.6769 GPRESSAVG: 3978000 -5.99294 -37.2055 2.42897 -36.9668 -14.5948 -1.94682 2.88169 -2.15801 12.7487 TIMING: 3978000 CPU: 10412.1, 0.00256543/step Wall: 10412.1, 0.00256543/step, 4.29139 hours remaining, 206.035156 MB of memory in use. ENERGY: 3978000 657.6702 1857.6931 1848.1248 107.0123 -212867.7299 18133.1111 0.0000 0.0000 34767.6014 -155496.5170 300.9858 -190264.1184 -155400.3849 299.9701 -105.8655 -71.2588 562111.0185 -2.5662 -2.6130 PRESSURE: 3979000 -9.18219 46.8634 -143.628 46.8634 75.9798 72.0247 -143.628 72.0238 12.8094 GPRESSURE: 3979000 1.16408 24.7259 -150.487 53.8553 106.685 77.51 -74.9407 84.4708 52.5575 PRESSAVG: 3979000 -14.2829 -12.3183 14.0318 -12.3183 4.30706 -23.816 14.0318 -23.8161 1.69736 GPRESSAVG: 3979000 -14.3781 -12.6475 14.062 -12.7289 4.42304 -23.9803 14.193 -23.8814 1.68098 TIMING: 3979000 CPU: 10414.7, 0.00256485/step Wall: 10414.7, 0.00256485/step, 4.2897 hours remaining, 206.238281 MB of memory in use. ENERGY: 3979000 672.8836 1889.6738 1842.6832 110.8932 -213089.8041 18324.1417 0.0000 0.0000 34415.5483 -155833.9803 297.9380 -190249.5287 -155737.6505 299.4694 26.5357 53.4690 563084.0868 -2.7595 -2.7580 PRESSURE: 3980000 163.228 -11.1923 96.3534 -11.1927 120.832 -102.669 96.3545 -102.668 292.162 GPRESSURE: 3980000 214.662 29.7179 149.451 1.46551 180.58 -175.217 13.3518 -78.3937 297.592 PRESSAVG: 3980000 -10.2166 -6.28805 -3.8329 -6.28809 -2.35478 24.7399 -3.83288 24.7399 18.92 GPRESSAVG: 3980000 -10.149 -5.70972 -3.83856 -5.73313 -2.79966 24.5126 -3.52711 24.8204 19.156 TIMING: 3980000 CPU: 10417.2, 0.00256132/step Wall: 10417.2, 0.00256132/step, 4.28309 hours remaining, 206.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980000 653.1487 1848.9416 1850.3814 110.5027 -213638.8749 18531.1609 0.0000 0.0000 34565.0411 -156079.6984 299.2322 -190644.7396 -155985.4819 298.7906 192.0742 230.9444 561115.5387 2.1162 2.0691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3980000 WRITING COORDINATES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10421.4 LDB: ============== END OF LOAD BALANCING =============== 10421.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10421.4 LDB: ============= START OF LOAD BALANCING ============== 10421.7 LDB: Largest compute 5796 load 0.022411 is 18.7% of average load 0.119556 LDB: Average compute 0.001361 is 1.1% of average load 0.119556 LDB: TIME 10421.7 LOAD: AVG 0.119556 MAX 0.166042 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.48 MB LDB: TIME 10421.7 LOAD: AVG 0.119556 MAX 0.166042 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: TIME 10421.7 LOAD: AVG 0.119556 MAX 0.166042 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: ============== END OF LOAD BALANCING =============== 10421.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10421.7 PRESSURE: 3981000 -430.236 139.458 -124.157 139.457 -156.323 78.6283 -124.157 78.6291 -215.004 GPRESSURE: 3981000 -327.423 130.626 -112.61 177.619 -175.595 120.565 -117.349 33.6462 -186.437 PRESSAVG: 3981000 -5.3737 5.12526 -26.3126 5.12529 -7.89128 14.2651 -26.3126 14.2651 3.01173 GPRESSAVG: 3981000 -5.21509 4.98682 -25.9857 5.19484 -8.02395 14.5509 -26.7975 14.0144 2.91539 TIMING: 3981000 CPU: 10420, 0.00277662/step Wall: 10420, 0.00277662/step, 4.64235 hours remaining, 205.410156 MB of memory in use. ENERGY: 3981000 628.7635 1869.1276 1839.9697 92.4457 -212596.9744 17752.8769 0.0000 0.0000 34448.1664 -155965.6246 298.2204 -190413.7909 -155872.1157 297.9430 -267.1876 -229.8184 561740.6484 -3.4178 -3.4412 PRESSURE: 3982000 105.322 51.4647 51.0919 51.4636 -142.971 0.742135 51.0926 0.742929 69.0862 GPRESSURE: 3982000 140.602 -3.08449 51.0209 182.49 -138.615 38.7864 51.5709 -49.1612 137.94 PRESSAVG: 3982000 -14.737 -3.17892 0.103256 -3.17888 -17.2435 28.7767 0.103267 28.7767 19.6904 GPRESSAVG: 3982000 -14.9692 -3.21067 -0.027294 -3.33958 -16.8102 28.7301 0.0810222 29.057 19.4155 TIMING: 3982000 CPU: 10422.6, 0.0025642/step Wall: 10422.6, 0.0025642/step, 4.28649 hours remaining, 205.410156 MB of memory in use. ENERGY: 3982000 617.5548 1878.8830 1821.9142 119.9794 -213051.7706 18139.7325 0.0000 0.0000 34421.4185 -156052.2882 297.9889 -190473.7067 -155963.3169 298.6571 10.4792 46.6423 560984.8166 -4.0967 -4.1213 PRESSURE: 3983000 -140.883 -54.4951 79.037 -54.495 -288.358 12.0315 79.0373 12.0304 176.576 GPRESSURE: 3983000 -110.045 -61.8757 145.493 -14.6842 -244.782 -51.8683 58.4772 -4.60596 207.401 PRESSAVG: 3983000 -10.7522 3.57253 -17.7917 3.57259 10.6217 -8.58269 -17.7916 -8.58277 0.581903 GPRESSAVG: 3983000 -10.7803 3.20163 -17.7052 3.6811 10.474 -8.60923 -17.5935 -8.72158 0.728361 TIMING: 3983000 CPU: 10425.1, 0.00256031/step Wall: 10425.1, 0.00256031/step, 4.27927 hours remaining, 205.410156 MB of memory in use. ENERGY: 3983000 646.8554 1848.6207 1843.4316 117.0230 -212762.0974 18087.1202 0.0000 0.0000 34492.0695 -155726.9770 298.6005 -190219.0465 -155636.1109 299.0323 -84.2217 -49.1419 563599.5479 0.1505 0.1407 PRESSURE: 3984000 -34.0717 -154.234 -12.6293 -154.234 -404.371 48.445 -12.6299 48.4463 8.6457 GPRESSURE: 3984000 -23.8175 -106.244 29.7414 -204.27 -347.755 54.1277 -101.129 28.1557 26.3524 PRESSAVG: 3984000 -10.0843 -5.76038 -44.6187 -5.76034 -12.8286 23.8231 -44.6187 23.8231 25.7445 GPRESSAVG: 3984000 -10.1453 -5.55624 -44.5323 -5.85226 -12.728 23.559 -44.8766 23.7237 25.6682 TIMING: 3984000 CPU: 10427.7, 0.00256411/step Wall: 10427.7, 0.00256411/step, 4.28491 hours remaining, 205.421875 MB of memory in use. ENERGY: 3984000 615.3592 1822.1214 1838.8105 114.5017 -212764.8132 17972.2897 0.0000 0.0000 34579.7130 -155822.0178 299.3592 -190401.7308 -155731.5626 298.9499 -143.2656 -115.0733 563002.2796 0.9439 0.9316 LDB: ============= START OF LOAD BALANCING ============== 10431.7 LDB: ============== END OF LOAD BALANCING =============== 10431.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10431.7 LDB: ============= START OF LOAD BALANCING ============== 10432 LDB: Largest compute 5796 load 0.022176 is 18.5% of average load 0.119562 LDB: Average compute 0.001360 is 1.1% of average load 0.119562 LDB: TIME 10432 LOAD: AVG 0.119562 MAX 0.166697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.992 MB LDB: TIME 10432 LOAD: AVG 0.119562 MAX 0.166697 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.043 MB LDB: TIME 10432 LOAD: AVG 0.119562 MAX 0.166697 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10432 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10432 PRESSURE: 3985000 16.1205 -5.35478 -25.4559 -5.35538 -258.416 143.158 -25.4554 143.159 94.2539 GPRESSURE: 3985000 102.987 -2.25328 -15.4305 -42.624 -203.189 99.5506 40.6754 196.715 37.748 PRESSAVG: 3985000 -0.867283 9.75453 6.57053 9.75452 20.3877 -0.479258 6.57057 -0.479276 -21.1644 GPRESSAVG: 3985000 -0.960311 9.70357 6.53368 9.40535 20.2023 -0.122308 6.93698 -0.313443 -21.1748 TIMING: 3985000 CPU: 10430.3, 0.00257491/step Wall: 10430.3, 0.00257491/step, 4.30225 hours remaining, 204.683594 MB of memory in use. ENERGY: 3985000 669.7855 1893.2729 1853.3008 105.4561 -213003.8116 18176.0734 0.0000 0.0000 34484.9134 -155821.0095 298.5385 -190305.9229 -155722.6051 298.8410 -49.3471 -20.8180 560647.4853 -0.5480 -0.6443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3985000 WRITING COORDINATES TO RESTART FILE AT STEP 3985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3986000 35.8514 -31.8222 45.539 -31.8226 92.5449 -20.7136 45.5388 -20.7138 43.2117 GPRESSURE: 3986000 75.1908 -15.9844 44.1606 -7.96619 82.3337 26.7982 -20.0026 -146.301 100.167 PRESSAVG: 3986000 -50.9538 -21.9512 -0.47524 -21.9512 33.0781 -10.6582 -0.475217 -10.6582 22.3149 GPRESSAVG: 3986000 -51.0665 -21.9697 -0.85857 -21.7155 33.256 -10.6733 -0.170296 -10.7652 22.2517 TIMING: 3986000 CPU: 10432.9, 0.00259879/step Wall: 10432.9, 0.00259879/step, 4.34143 hours remaining, 204.683594 MB of memory in use. ENERGY: 3986000 636.5126 1888.4085 1831.8602 102.9389 -212974.1650 18200.6387 0.0000 0.0000 34310.0349 -156003.7711 297.0246 -190313.8060 -155908.6040 299.1362 57.2027 85.8972 560832.6585 1.4797 1.4804 PRESSURE: 3987000 -172.757 -156.334 36.7442 -156.333 20.6708 3.37168 36.7435 3.37283 -80.4306 GPRESSURE: 3987000 -129.622 -123.512 64.4108 -125.491 41.088 24.0076 53.2616 33.7101 -50.0256 PRESSAVG: 3987000 -18.9098 -26.9006 -6.56483 -26.9007 -0.432216 5.03937 -6.56487 5.03934 25.4427 GPRESSAVG: 3987000 -18.9942 -26.9108 -6.21146 -26.8765 -0.509358 5.23309 -7.08129 4.74822 25.7143 TIMING: 3987000 CPU: 10435.4, 0.00256119/step Wall: 10435.4, 0.00256119/step, 4.2779 hours remaining, 204.683594 MB of memory in use. ENERGY: 3987000 632.7823 1850.8911 1847.1912 102.0920 -212865.4971 18049.3111 0.0000 0.0000 34512.0322 -155871.1974 298.7733 -190383.2296 -155770.7332 298.0972 -77.5057 -46.1864 561491.1389 2.0336 2.0703 PRESSURE: 3988000 162.615 -138.892 -122.684 -138.891 -63.7969 -64.1318 -122.684 -64.1332 260.777 GPRESSURE: 3988000 258.978 -128.755 -134.823 -194.794 -66.404 -99.4298 -197.398 -127.043 268.681 PRESSAVG: 3988000 -10.7351 -32.0718 -2.72951 -32.0718 13.4737 -2.32637 -2.72949 -2.32633 3.39427 GPRESSAVG: 3988000 -10.5364 -31.9855 -3.03463 -32.1748 13.4584 -2.43383 -2.47768 -2.08325 3.31374 TIMING: 3988000 CPU: 10438, 0.00256085/step Wall: 10438, 0.00256085/step, 4.27662 hours remaining, 204.683594 MB of memory in use. ENERGY: 3988000 619.2646 1823.8280 1851.8472 118.5966 -213137.2908 18324.2731 0.0000 0.0000 34644.6390 -155754.8423 299.9213 -190399.4813 -155662.8464 298.9606 119.8653 153.7518 561359.7305 2.0443 2.0786 LDB: ============= START OF LOAD BALANCING ============== 10442 LDB: ============== END OF LOAD BALANCING =============== 10442 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10442 LDB: ============= START OF LOAD BALANCING ============== 10442.3 LDB: Largest compute 5796 load 0.022670 is 19.0% of average load 0.119567 LDB: Average compute 0.001363 is 1.1% of average load 0.119567 LDB: TIME 10442.3 LOAD: AVG 0.119567 MAX 0.16673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.707 MB LDB: TIME 10442.3 LOAD: AVG 0.119567 MAX 0.16673 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: TIME 10442.3 LOAD: AVG 0.119567 MAX 0.16673 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: ============== END OF LOAD BALANCING =============== 10442.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10442.3 PRESSURE: 3989000 -138.67 82.2459 -13.2698 82.2458 32.1021 -88.9488 -13.2692 -88.9482 -235.859 GPRESSURE: 3989000 -117.366 95.7823 10.2449 7.61027 43.7561 25.7461 -12.3542 -85.2157 -172.187 PRESSAVG: 3989000 9.27193 -15.8294 2.67931 -15.8294 3.71406 -39.6212 2.6793 -39.6212 -13.0604 GPRESSAVG: 3989000 9.10446 -16.0795 2.38361 -15.7363 3.83571 -39.8161 2.43737 -39.2279 -13.0051 TIMING: 3989000 CPU: 10440.6, 0.00257443/step Wall: 10440.6, 0.00257443/step, 4.29858 hours remaining, 205.183594 MB of memory in use. ENERGY: 3989000 633.5287 1843.2719 1831.0058 121.4032 -212840.2201 18045.9693 0.0000 0.0000 34473.4531 -155891.5880 298.4393 -190365.0411 -155793.5247 298.4523 -114.1424 -81.9325 563425.8761 -0.0248 -0.0216 PRESSURE: 3990000 71.381 78.595 27.9951 78.596 224.699 -4.29337 27.9929 -4.29438 -63.1545 GPRESSURE: 3990000 116.423 58.0732 4.81983 67.2038 245.541 60.7828 -61.4408 9.46914 -37.5341 PRESSAVG: 3990000 17.0234 -14.6164 22.3062 -14.6164 12.8116 -24.8813 22.3062 -24.8813 -29.948 GPRESSAVG: 3990000 17.2358 -14.4058 22.6666 -14.7788 12.597 -24.967 22.4864 -25.4099 -29.9645 TIMING: 3990000 CPU: 10443.1, 0.00256628/step Wall: 10443.1, 0.00256628/step, 4.28426 hours remaining, 205.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990000 608.5517 1908.7206 1874.8831 104.4940 -213359.2589 18400.6622 0.0000 0.0000 34765.6805 -155696.2668 300.9692 -190461.9473 -155598.6824 298.6640 77.6417 108.1432 562315.9477 -0.0376 -0.0439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3990000 WRITING COORDINATES TO RESTART FILE AT STEP 3990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3991000 -27.9208 -76.5806 -110.986 -76.581 41.206 88.9786 -110.987 88.9778 5.23712 GPRESSURE: 3991000 -12.2409 -94.2999 -88.3289 -154.974 91.049 77.1418 -133.515 -18.5404 32.5954 PRESSAVG: 3991000 12.2466 2.55357 3.47247 2.55354 -3.23092 15.952 3.47248 15.952 -2.4938 GPRESSAVG: 3991000 12.0424 2.49882 2.79911 2.76348 -3.31734 16.4323 4.00873 15.7289 -2.50584 TIMING: 3991000 CPU: 10445.7, 0.00258642/step Wall: 10445.7, 0.00258642/step, 4.31717 hours remaining, 205.550781 MB of memory in use. ENERGY: 3991000 637.6639 1845.9268 1871.6635 105.1419 -212840.6548 18155.4722 0.0000 0.0000 34651.2967 -155573.4897 299.9789 -190224.7864 -155476.8023 299.0068 6.1741 37.1345 561108.1262 2.1740 2.0731 PRESSURE: 3992000 199.424 -19.4258 72.597 -19.426 241.181 71.1752 72.5973 71.1768 46.8459 GPRESSURE: 3992000 259.898 -3.2999 60.5035 -54.5024 222.637 -1.22181 93.8146 193.571 109.52 PRESSAVG: 3992000 1.49012 20.7646 4.09655 20.7646 61.6676 -12.1731 4.09658 -12.1731 -41.3917 GPRESSAVG: 3992000 1.50278 20.9234 4.56403 20.7256 61.5852 -12.7245 3.88072 -11.4215 -41.3433 TIMING: 3992000 CPU: 10448.3, 0.00257051/step Wall: 10448.3, 0.00257051/step, 4.2899 hours remaining, 205.550781 MB of memory in use. ENERGY: 3992000 614.8004 1847.9851 1853.4405 106.3308 -213017.5515 18314.7339 0.0000 0.0000 34905.3803 -155374.8805 302.1786 -190280.2608 -155278.2535 299.7406 162.4836 197.3514 562662.9602 7.2554 7.2482 LDB: ============= START OF LOAD BALANCING ============== 10452.3 LDB: ============== END OF LOAD BALANCING =============== 10452.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10452.3 LDB: ============= START OF LOAD BALANCING ============== 10452.6 LDB: Largest compute 5796 load 0.022067 is 18.4% of average load 0.119613 LDB: Average compute 0.001364 is 1.1% of average load 0.119613 LDB: TIME 10452.6 LOAD: AVG 0.119613 MAX 0.166283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.762 MB LDB: TIME 10452.6 LOAD: AVG 0.119613 MAX 0.166283 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: TIME 10452.6 LOAD: AVG 0.119613 MAX 0.166283 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10452.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10452.6 PRESSURE: 3993000 -116.144 -29.5897 39.1954 -29.5905 13.0857 -44.2237 39.1956 -44.2233 135.99 GPRESSURE: 3993000 -104.196 -6.21531 18.4577 -53.2119 84.445 -94.4442 30.93 15.9898 135.562 PRESSAVG: 3993000 19.1839 -19.5301 3.88203 -19.5301 17.4915 -3.22266 3.88202 -3.22264 -20.4486 GPRESSAVG: 3993000 18.8602 -20.0934 3.90936 -19.2902 17.8001 -2.75358 3.62009 -3.15363 -20.2507 TIMING: 3993000 CPU: 10450.9, 0.00258175/step Wall: 10450.9, 0.00258175/step, 4.30794 hours remaining, 205.628906 MB of memory in use. ENERGY: 3993000 601.1954 1806.8914 1866.7164 103.8436 -212901.6138 18291.4893 0.0000 0.0000 34857.9418 -155373.5360 301.7679 -190231.4777 -155282.0900 299.9595 10.9773 38.6037 562906.5473 5.4089 5.4699 PRESSURE: 3994000 176.544 -127.899 93.1948 -127.898 294.422 130.867 93.1944 130.868 -132.672 GPRESSURE: 3994000 229.372 -123.025 70.6654 -155.119 312.734 33.5822 52.6683 208.57 -106.334 PRESSAVG: 3994000 -9.16391 -14.8627 51.6118 -14.8627 17.6366 3.69748 51.6118 3.69748 3.3133 GPRESSAVG: 3994000 -8.84445 -14.4219 52.0556 -14.6475 17.4582 3.87939 51.1847 3.03603 3.20831 TIMING: 3994000 CPU: 10453.4, 0.00256304/step Wall: 10453.4, 0.00256304/step, 4.276 hours remaining, 205.628906 MB of memory in use. ENERGY: 3994000 623.1265 1899.9569 1844.9376 111.2378 -212890.0977 18338.0857 0.0000 0.0000 34524.1817 -155548.5715 298.8785 -190072.7532 -155456.3789 299.2024 112.7647 145.2572 562639.1525 3.9287 3.9407 PRESSURE: 3995000 -292.634 106.943 50.2519 106.941 -40.0103 76.2357 50.2507 76.2349 -467.536 GPRESSURE: 3995000 -262.439 209.788 70.2927 28.5407 -28.2016 132.041 -79.2086 41.2302 -428.43 PRESSAVG: 3995000 -3.09203 -25.6557 11.3834 -25.6557 17.7671 24.9613 11.3834 24.9613 -35.3633 GPRESSAVG: 3995000 -3.07201 -25.5456 11.5842 -26.1861 17.464 24.774 11.4006 25.3041 -35.0526 TIMING: 3995000 CPU: 10456, 0.00256788/step Wall: 10456, 0.00256788/step, 4.28336 hours remaining, 205.628906 MB of memory in use. ENERGY: 3995000 686.4211 1909.0707 1870.1113 111.8464 -212568.5636 17859.3166 0.0000 0.0000 34465.4151 -155666.3822 298.3697 -190131.7973 -155570.0062 299.3013 -266.7265 -239.6901 563232.7176 -6.8961 -6.8869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3995000 WRITING COORDINATES TO RESTART FILE AT STEP 3995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3996000 -105.475 -187.92 0.678054 -187.918 175.384 -3.01919 0.678581 -3.01966 20.1273 GPRESSURE: 3996000 -112.29 -189.549 -42.6275 -121.382 254.517 -0.500958 81.0866 -9.54332 53.7546 PRESSAVG: 3996000 12.3595 8.50421 20.7665 8.50426 -8.49874 -5.25942 20.7665 -5.25945 -15.8508 GPRESSAVG: 3996000 12.4943 8.59653 20.3936 8.74545 -8.08262 -5.30275 20.89 -5.02475 -16.0305 TIMING: 3996000 CPU: 10458.6, 0.00264146/step Wall: 10458.6, 0.00264146/step, 4.40536 hours remaining, 205.628906 MB of memory in use. ENERGY: 3996000 612.2218 1874.5623 1846.9194 111.3599 -212819.5343 18167.8531 0.0000 0.0000 34698.4250 -155508.1928 300.3869 -190206.6178 -155402.8361 299.1753 30.0122 65.3269 561066.7931 -3.9967 -3.8729 LDB: ============= START OF LOAD BALANCING ============== 10462.7 LDB: ============== END OF LOAD BALANCING =============== 10462.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10462.7 LDB: ============= START OF LOAD BALANCING ============== 10462.9 LDB: Largest compute 5796 load 0.021733 is 18.2% of average load 0.119518 LDB: Average compute 0.001365 is 1.1% of average load 0.119518 LDB: TIME 10462.9 LOAD: AVG 0.119518 MAX 0.166587 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.734 MB LDB: TIME 10462.9 LOAD: AVG 0.119518 MAX 0.166587 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.734 MB LDB: TIME 10462.9 LOAD: AVG 0.119518 MAX 0.166587 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.734 MB LDB: ============== END OF LOAD BALANCING =============== 10462.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10462.9 PRESSURE: 3997000 -63.4872 -71.2946 -38.731 -71.2948 -143.84 -11.7133 -38.7302 -11.7142 -267.904 GPRESSURE: 3997000 -17.6896 -118.412 -58.0577 15.7173 -69.2962 -48.8976 -56.434 -18.6689 -285.841 PRESSAVG: 3997000 -9.13407 -2.60658 -23.6326 -2.60661 5.09539 -6.13554 -23.6325 -6.13549 14.9364 GPRESSAVG: 3997000 -8.88651 -2.38683 -23.6981 -2.72198 5.07012 -5.61687 -23.2896 -6.539 14.6148 TIMING: 3997000 CPU: 10461.2, 0.00257459/step Wall: 10461.2, 0.00257459/step, 4.29314 hours remaining, 207.750000 MB of memory in use. ENERGY: 3997000 637.1340 1841.6952 1841.0177 106.9055 -212742.1956 17982.2251 0.0000 0.0000 34533.7110 -155799.5071 298.9610 -190333.2180 -155703.7083 299.4280 -158.4101 -124.2757 561789.9536 3.6326 3.5995 PRESSURE: 3998000 -144.743 -95.5983 73.4234 -95.5979 56.4909 117.207 73.4235 117.208 -106.657 GPRESSURE: 3998000 -101.03 -69.5828 29.357 -167.661 71.0323 65.0745 45.4314 105.349 -71.3722 PRESSAVG: 3998000 -4.45665 -29.2496 9.67796 -29.2496 14.2882 5.25682 9.67796 5.25685 -13.7274 GPRESSAVG: 3998000 -4.57076 -29.529 9.44271 -29.1939 14.2441 5.06793 9.89249 4.97827 -13.6415 TIMING: 3998000 CPU: 10463.8, 0.00255674/step Wall: 10463.8, 0.00255674/step, 4.26265 hours remaining, 207.750000 MB of memory in use. ENERGY: 3998000 665.5766 1873.2699 1823.4335 109.4172 -212709.7968 18150.8525 0.0000 0.0000 34589.6823 -155497.5647 299.4455 -190087.2470 -155401.7537 299.3423 -64.9695 -33.7899 563472.6945 -1.2986 -1.3227 PRESSURE: 3999000 147.549 -52.338 64.4494 -52.3387 19.8865 -106.116 64.4498 -106.116 37.254 GPRESSURE: 3999000 154.493 -54.1289 118.404 56.0454 61.351 -124.616 -6.93802 -67.1621 85.7405 PRESSAVG: 3999000 4.82781 -13.0465 -4.50817 -13.0465 -21.1169 19.7761 -4.50813 19.7761 23.3553 GPRESSAVG: 3999000 4.75881 -13.2168 -4.50909 -12.8634 -21.1697 19.5235 -4.88551 20.1596 23.4331 TIMING: 3999000 CPU: 10466.3, 0.00256158/step Wall: 10466.3, 0.00256158/step, 4.27 hours remaining, 207.750000 MB of memory in use. ENERGY: 3999000 639.7889 1927.9109 1842.9685 108.9885 -213472.4669 18452.6568 0.0000 0.0000 34835.0207 -155665.1324 301.5695 -190500.1532 -155564.2397 299.8114 68.2299 100.5282 562777.8580 2.3554 2.3407 PRESSURE: 4000000 -2.79808 6.37474 4.67928 6.37459 5.62279 192.349 4.67896 192.347 62.8374 GPRESSURE: 4000000 -13.0322 -32.7426 85.2181 21.8541 71.0813 146.445 -118.734 185.509 117.57 PRESSAVG: 4000000 20.8323 -9.5247 -17.2866 -9.5247 -8.6652 -17.6601 -17.2866 -17.6601 -26.7738 GPRESSAVG: 4000000 20.5009 -9.07856 -16.9058 -9.7535 -8.29842 -17.8646 -17.3944 -17.4387 -26.6753 TIMING: 4000000 CPU: 10468.9, 0.0025642/step Wall: 10468.9, 0.0025642/step, 4.27367 hours remaining, 207.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000000 604.9954 1874.1908 1836.8732 108.2686 -213143.7922 18328.6370 0.0000 0.0000 34340.4234 -156050.4038 297.2877 -190390.8272 -155952.5519 298.7884 21.8874 58.5398 561761.0121 -4.8689 -4.8243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000000 WRITING VELOCITIES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4000000 WRITING COORDINATES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 10473.1 LDB: ============== END OF LOAD BALANCING =============== 10473.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10473.1 LDB: ============= START OF LOAD BALANCING ============== 10473.3 LDB: Largest compute 5796 load 0.021886 is 18.3% of average load 0.119587 LDB: Average compute 0.001367 is 1.1% of average load 0.119587 LDB: TIME 10473.3 LOAD: AVG 0.119587 MAX 0.162721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.25 MB LDB: TIME 10473.3 LOAD: AVG 0.119587 MAX 0.162721 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: TIME 10473.3 LOAD: AVG 0.119587 MAX 0.162721 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: ============== END OF LOAD BALANCING =============== 10473.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10473.3 PRESSURE: 4001000 211.87 99.6819 -150.573 99.6818 -62.6068 46.6755 -150.572 46.6752 6.1112 GPRESSURE: 4001000 189.321 75.6166 -152.553 207.499 -66.5791 140.732 -171.451 -47.0761 119.931 PRESSAVG: 4001000 -13.455 -6.70505 6.41261 -6.70504 -2.78789 9.09992 6.41261 9.09989 3.30497 GPRESSAVG: 4001000 -13.2844 -6.43891 6.07032 -6.70868 -2.92862 9.01204 6.86863 9.29108 3.1466 TIMING: 4001000 CPU: 10471.6, 0.00273153/step Wall: 10471.6, 0.00273153/step, 4.5518 hours remaining, 205.269531 MB of memory in use. ENERGY: 4001000 623.4407 1858.4076 1847.8017 106.0935 -213175.5153 18231.2780 0.0000 0.0000 34472.4513 -156036.0426 298.4307 -190508.4939 -155942.7254 298.2021 51.7914 80.8907 561626.5814 -4.3126 -4.3555 PRESSURE: 4002000 70.2947 -64.4363 -32.3417 -64.4366 73.8809 33.0056 -32.3427 33.005 -3.6057 GPRESSURE: 4002000 63.4655 -131.469 -50.3301 -42.233 151.333 4.93461 51.194 31.3003 21.7664 PRESSAVG: 4002000 7.9548 -8.2337 8.63657 -8.23372 25.0396 7.81657 8.63658 7.81655 -44.4055 GPRESSAVG: 4002000 7.61266 -8.80356 8.79599 -8.22994 25.2212 8.00297 8.47884 7.29026 -44.3678 TIMING: 4002000 CPU: 10474.2, 0.00256026/step Wall: 10474.2, 0.00256026/step, 4.26567 hours remaining, 205.308594 MB of memory in use. ENERGY: 4002000 628.8716 1844.9467 1846.7375 106.6594 -213553.7458 18471.8707 0.0000 0.0000 34568.6815 -156085.9785 299.2637 -190654.6599 -155986.6148 298.1964 46.8566 78.8549 561636.4096 -3.8037 -3.8446 PRESSURE: 4003000 152.564 -75.8784 53.4186 -75.8784 164.063 46.738 53.419 46.7395 -88.4099 GPRESSURE: 4003000 187.326 -29.4939 22.9196 -104.708 188.203 9.20562 -1.12644 28.6158 -51.5194 PRESSAVG: 4003000 -34.489 -16.6767 51.0679 -16.6766 60.8449 24.2328 51.0679 24.2328 -24.5547 GPRESSAVG: 4003000 -34.299 -16.3584 50.7298 -16.5217 60.8523 24.4718 51.0014 23.9122 -24.283 TIMING: 4003000 CPU: 10476.7, 0.0025664/step Wall: 10476.7, 0.0025664/step, 4.2752 hours remaining, 205.308594 MB of memory in use. ENERGY: 4003000 627.6108 1873.6654 1849.9138 112.9654 -213326.3253 18324.5277 0.0000 0.0000 34490.2225 -156047.4196 298.5845 -190537.6421 -155948.7723 298.4296 76.0725 108.0035 561949.3264 0.6004 0.7568 PRESSURE: 4004000 -197.03 -83.7836 36.5058 -83.7836 -121.074 71.7042 36.5059 71.7051 71.3155 GPRESSURE: 4004000 -149.77 -64.3417 36.2297 -112.651 -76.5734 9.41622 53.4509 55.2757 80.6288 PRESSAVG: 4004000 -35.2364 2.87411 22.3959 2.87408 21.1946 -7.81273 22.3959 -7.81276 14.2161 GPRESSAVG: 4004000 -34.9877 2.44383 22.5974 3.08201 21.1051 -8.11785 22.1843 -7.61006 14.3132 TIMING: 4004000 CPU: 10479.3, 0.00256283/step Wall: 10479.3, 0.00256283/step, 4.26854 hours remaining, 205.308594 MB of memory in use. ENERGY: 4004000 643.5519 1875.7178 1833.1354 108.5285 -213216.6185 18123.3159 0.0000 0.0000 34242.4909 -156389.8781 296.4399 -190632.3690 -156287.8893 298.0857 -82.2628 -48.5713 562708.3582 0.0581 0.1436 LDB: ============= START OF LOAD BALANCING ============== 10483.3 LDB: ============== END OF LOAD BALANCING =============== 10483.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10483.3 LDB: ============= START OF LOAD BALANCING ============== 10483.6 LDB: Largest compute 5796 load 0.021738 is 18.2% of average load 0.119548 LDB: Average compute 0.001369 is 1.1% of average load 0.119548 LDB: TIME 10483.6 LOAD: AVG 0.119548 MAX 0.166431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.82 MB LDB: TIME 10483.6 LOAD: AVG 0.119548 MAX 0.166431 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: TIME 10483.6 LOAD: AVG 0.119548 MAX 0.166431 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10483.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10483.6 PRESSURE: 4005000 -275.659 35.7733 -16.7477 35.7727 -344.144 6.56171 -16.7471 6.56215 -69.411 GPRESSURE: 4005000 -259.328 -30.7713 -45.9283 94.4396 -216.635 -51.1014 28.7872 -9.78555 -108.827 PRESSAVG: 4005000 -10.822 5.73461 31.8058 5.73462 -33.8289 26.2628 31.8058 26.2628 24.9699 GPRESSAVG: 4005000 -10.7139 5.72951 31.9569 5.56317 -33.6592 26.166 32.2798 26.5904 24.8207 TIMING: 4005000 CPU: 10481.9, 0.00258726/step Wall: 10481.9, 0.00258726/step, 4.30851 hours remaining, 208.304688 MB of memory in use. ENERGY: 4005000 674.2767 1949.2232 1850.0666 116.8985 -212948.7804 17864.5422 0.0000 0.0000 34343.5448 -156150.2285 297.3147 -190493.7733 -156055.0969 297.4726 -229.7379 -194.9299 561162.2129 -6.5603 -6.5175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4005000 WRITING COORDINATES TO RESTART FILE AT STEP 4005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4006000 188.042 -82.9924 69.0511 -82.993 -13.4937 69.3902 69.0514 69.3913 59.3313 GPRESSURE: 4006000 212.262 -131.925 196.016 -58.0826 0.646495 75.7313 15.702 12.5202 122.06 PRESSAVG: 4006000 18.5466 -12.0592 -2.99395 -12.0591 -29.6016 -2.30958 -2.99396 -2.3096 9.78098 GPRESSAVG: 4006000 18.6269 -11.6245 -2.3904 -11.6309 -29.7352 -2.46686 -3.76837 -2.43107 10.0639 TIMING: 4006000 CPU: 10484.5, 0.00258349/step Wall: 10484.5, 0.00258349/step, 4.30151 hours remaining, 208.707031 MB of memory in use. ENERGY: 4006000 655.1411 1831.6403 1867.3348 108.9833 -213275.9158 18231.1716 0.0000 0.0000 34469.6185 -156112.0263 298.4061 -190581.6448 -156014.8725 298.4559 77.9597 111.6560 560738.8888 -0.4247 -0.3481 PRESSURE: 4007000 78.8487 -63.373 -272.726 -63.3734 -218.267 -55.9559 -272.725 -55.9558 31.876 GPRESSURE: 4007000 137.043 -83.347 -238.208 -85.5807 -193.53 -70.2907 -240.708 48.3417 43.0123 PRESSAVG: 4007000 4.49459 -15.9309 -13.3889 -15.9308 -11.8422 14.6832 -13.3889 14.6832 18.2116 GPRESSAVG: 4007000 4.64818 -16.1388 -13.7862 -16.2015 -11.8765 14.8807 -13.248 14.3849 18.0961 TIMING: 4007000 CPU: 10487, 0.00256531/step Wall: 10487, 0.00256531/step, 4.27053 hours remaining, 208.707031 MB of memory in use. ENERGY: 4007000 619.2356 1831.3657 1861.0343 121.9944 -213159.0427 18286.3465 0.0000 0.0000 34127.2938 -156311.7723 295.4426 -190439.0662 -156214.3855 297.9651 -35.8474 -4.4917 562288.7292 3.6213 3.6226 PRESSURE: 4008000 20.9871 8.97131 102.534 8.97277 -139.644 -44.3811 102.535 -44.3835 107.338 GPRESSURE: 4008000 32.8224 29.8713 75.7268 -12.3244 -73.733 -75.5973 188.007 -58.6541 133.722 PRESSAVG: 4008000 34.6248 20.9121 -23.2989 20.912 -34.8365 -7.95635 -23.2988 -7.95634 3.23506 GPRESSAVG: 4008000 34.4909 20.3903 -23.4462 20.9591 -34.7434 -8.338 -23.1494 -7.6009 3.24888 TIMING: 4008000 CPU: 10489.6, 0.00256988/step Wall: 10489.6, 0.00256988/step, 4.27742 hours remaining, 208.707031 MB of memory in use. ENERGY: 4008000 660.0381 1886.2113 1822.7192 93.5312 -212974.5172 18245.7477 0.0000 0.0000 34356.1838 -155910.0859 297.4241 -190266.2697 -155823.4541 298.1268 -3.7731 30.9371 562871.8934 1.0078 0.9988 LDB: ============= START OF LOAD BALANCING ============== 10493.6 LDB: ============== END OF LOAD BALANCING =============== 10493.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10493.6 LDB: ============= START OF LOAD BALANCING ============== 10493.9 LDB: Largest compute 5796 load 0.022188 is 18.6% of average load 0.119501 LDB: Average compute 0.001368 is 1.1% of average load 0.119501 LDB: TIME 10493.9 LOAD: AVG 0.119501 MAX 0.165685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.82 MB LDB: TIME 10493.9 LOAD: AVG 0.119501 MAX 0.165685 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: TIME 10493.9 LOAD: AVG 0.119501 MAX 0.165685 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10493.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10493.9 PRESSURE: 4009000 53.2989 -55.573 -131.894 -55.5729 -85.5992 125.455 -131.893 125.455 -6.20565 GPRESSURE: 4009000 56.5575 -60.8274 -186.82 4.8554 -27.5113 86.6356 -48.8959 200.074 29.1061 PRESSAVG: 4009000 43.103 20.07 21.4554 20.07 -16.9528 -22.7689 21.4554 -22.7689 -38.234 GPRESSAVG: 4009000 43.1184 20.4216 21.1794 19.7401 -17.1506 -23.1204 21.4761 -22.7627 -38.5231 TIMING: 4009000 CPU: 10492.2, 0.00257644/step Wall: 10492.2, 0.00257644/step, 4.28762 hours remaining, 207.531250 MB of memory in use. ENERGY: 4009000 668.0220 1920.6387 1821.2841 106.7211 -213008.5520 18287.4898 0.0000 0.0000 34547.0863 -155657.3099 299.0768 -190204.3963 -155571.8188 299.1098 -12.8353 19.3841 564194.5790 -4.0279 -4.1851 PRESSURE: 4010000 22.0896 -69.7896 -91.5089 -69.7887 212.657 33.2047 -91.5105 33.2035 51.7613 GPRESSURE: 4010000 59.8031 -87.3739 -99.4384 -4.83422 235.099 52.9246 -28.0452 105.455 107.943 PRESSAVG: 4010000 5.00404 -5.71116 -22.5873 -5.71117 -14.5836 -20.6701 -22.5873 -20.6701 9.49919 GPRESSAVG: 4010000 4.86792 -5.65021 -22.5465 -5.36176 -14.4995 -20.2446 -22.9348 -20.9121 9.72838 TIMING: 4010000 CPU: 10494.8, 0.00256103/step Wall: 10494.8, 0.00256103/step, 4.26127 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4010000 664.8770 1932.9112 1849.2444 116.1397 -212938.1410 18291.2150 0.0000 0.0000 34520.8453 -155562.9084 298.8496 -190083.7537 -155474.6415 299.7139 95.5027 134.2816 560447.2800 -0.0268 0.0323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4010000 WRITING COORDINATES TO RESTART FILE AT STEP 4010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4011000 -168.139 124.436 -88.0927 124.436 25.2238 85.9666 -88.0927 85.9658 -221.551 GPRESSURE: 4011000 -117.825 181.808 -0.567236 44.0232 29.5845 154.51 -82.3108 90.7063 -177.707 PRESSAVG: 4011000 -41.9578 18.1819 24.9823 18.1819 21.5785 -3.65278 24.9823 -3.65275 20.6116 GPRESSAVG: 4011000 -41.9555 17.9498 25.2761 17.9489 21.5866 -3.51469 25.2018 -3.80804 20.7375 TIMING: 4011000 CPU: 10497.4, 0.00268074/step Wall: 10497.4, 0.00268074/step, 4.45971 hours remaining, 207.863281 MB of memory in use. ENERGY: 4011000 637.3559 1952.5513 1830.2396 107.0133 -212728.4072 17975.7869 0.0000 0.0000 34524.4000 -155701.0603 298.8804 -190225.4603 -155608.9833 299.9224 -121.4889 -88.6491 562005.9388 0.0774 0.1228 PRESSURE: 4012000 -111.749 -59.7542 -66.506 -59.7553 -158.571 126.414 -66.5071 126.413 -16.9045 GPRESSURE: 4012000 -62.6438 -2.38698 -22.2492 25.4977 -101.015 119.859 -62.3737 65.4568 -21.4474 PRESSAVG: 4012000 8.69055 10.557 -19.4394 10.5569 -32.668 -13.6104 -19.4394 -13.6104 12.2935 GPRESSAVG: 4012000 8.48729 10.3186 -19.6545 10.7998 -32.8496 -13.803 -19.395 -13.616 12.4899 TIMING: 4012000 CPU: 10500, 0.00255906/step Wall: 10500, 0.00255906/step, 4.25656 hours remaining, 207.875000 MB of memory in use. ENERGY: 4012000 658.3211 1894.5008 1827.1435 109.1530 -212693.2137 18029.0330 0.0000 0.0000 34476.3769 -155698.6855 298.4646 -190175.0623 -155609.4303 299.4602 -95.7414 -61.7019 561621.5964 -3.8946 -3.9575 LDB: ============= START OF LOAD BALANCING ============== 10504 LDB: ============== END OF LOAD BALANCING =============== 10504 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10504 LDB: ============= START OF LOAD BALANCING ============== 10504.3 LDB: Largest compute 5774 load 0.022244 is 18.6% of average load 0.119541 LDB: Average compute 0.001363 is 1.1% of average load 0.119541 LDB: TIME 10504.3 LOAD: AVG 0.119541 MAX 0.167496 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.062 MB LDB: TIME 10504.3 LOAD: AVG 0.119541 MAX 0.167496 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: TIME 10504.3 LOAD: AVG 0.119541 MAX 0.167496 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: ============== END OF LOAD BALANCING =============== 10504.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10504.3 PRESSURE: 4013000 -230.793 38.6469 124.019 38.646 -41.1383 233.166 124.019 233.165 173.096 GPRESSURE: 4013000 -180.372 20.1045 -12.8859 -1.49563 -80.0503 122.921 149.99 231.737 251.364 PRESSAVG: 4013000 9.3418 17.8399 -0.613254 17.8399 -13.2178 -11.7629 -0.613216 -11.7629 17.9364 GPRESSAVG: 4013000 9.45815 17.9193 -0.942263 17.6834 -13.3699 -11.9073 -0.63473 -11.5415 17.7464 TIMING: 4013000 CPU: 10502.6, 0.00257925/step Wall: 10502.6, 0.00257925/step, 4.28944 hours remaining, 207.277344 MB of memory in use. ENERGY: 4013000 626.9488 1920.8239 1848.0028 96.3523 -212810.2769 18125.4316 0.0000 0.0000 34487.5898 -155705.1277 298.5617 -190192.7174 -155608.5472 299.6025 -32.9449 -3.0195 563181.4434 4.6868 4.6116 PRESSURE: 4014000 -29.1305 9.29412 40.2099 9.29447 -48.335 -36.2081 40.2099 -36.2083 201.464 GPRESSURE: 4014000 12.298 56.6616 122.329 -15.5767 -86.3584 -33.6059 -26.5515 -46.1361 293.331 PRESSAVG: 4014000 25.6291 -0.149288 23.1404 -0.149301 -32.8114 8.04545 23.1404 8.04539 19.6912 GPRESSAVG: 4014000 25.6657 0.0422283 23.3161 -0.620404 -33.0017 8.66131 23.1426 8.04216 19.657 TIMING: 4014000 CPU: 10505.1, 0.00256266/step Wall: 10505.1, 0.00256266/step, 4.26114 hours remaining, 207.277344 MB of memory in use. ENERGY: 4014000 629.5854 1893.9062 1848.3839 116.4933 -213307.4641 18226.1063 0.0000 0.0000 34426.8203 -156166.1687 298.0356 -190592.9890 -156071.3134 299.4859 41.3328 73.0902 561233.0157 4.1696 4.1070 PRESSURE: 4015000 -275.019 -26.9244 -201.219 -26.9253 16.3894 -114.745 -201.22 -114.747 -44.3548 GPRESSURE: 4015000 -231.862 -58.1315 -167.703 30.0167 39.6305 -218.765 -188.423 -47.5605 -9.59828 PRESSAVG: 4015000 -2.93231 14.3814 20.8168 14.3814 -10.4077 4.97221 20.8167 4.97232 10.4377 GPRESSAVG: 4015000 -2.98253 14.8245 21.6914 14.5494 -10.6009 4.59195 20.896 5.38266 10.2559 TIMING: 4015000 CPU: 10507.7, 0.00256964/step Wall: 10507.7, 0.00256964/step, 4.27203 hours remaining, 207.277344 MB of memory in use. ENERGY: 4015000 635.8612 1918.0462 1804.1584 102.6997 -212612.8319 17872.7822 0.0000 0.0000 34594.4300 -155684.8543 299.4866 -190279.2843 -155584.5509 298.0834 -100.9948 -67.2765 561702.1549 -0.9674 -1.1092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4015000 WRITING COORDINATES TO RESTART FILE AT STEP 4015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4016000 -59.208 2.81485 66.9221 2.8149 217.809 -83.0147 66.9216 -83.0152 12.2388 GPRESSURE: 4016000 -75.557 32.0341 105.664 13.5054 243.856 -14.5285 160.446 -155.802 96.2974 PRESSAVG: 4016000 -21.149 17.964 -4.49537 17.964 25.0241 -13.1384 -4.49533 -13.1384 -9.60535 GPRESSAVG: 4016000 -21.0226 17.8455 -5.04126 18.341 25.2362 -12.9579 -3.93827 -13.1653 -9.72858 TIMING: 4016000 CPU: 10510.4, 0.00264668/step Wall: 10510.4, 0.00264668/step, 4.39936 hours remaining, 207.402344 MB of memory in use. ENERGY: 4016000 628.6411 1884.8657 1853.4729 103.7449 -213047.1461 18206.3545 0.0000 0.0000 34623.2544 -155746.8126 299.7362 -190370.0670 -155650.3765 299.3779 56.9468 88.1988 561103.5024 -1.9101 -1.8383 LDB: ============= START OF LOAD BALANCING ============== 10514.4 LDB: ============== END OF LOAD BALANCING =============== 10514.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10514.4 LDB: ============= START OF LOAD BALANCING ============== 10514.6 LDB: Largest compute 5796 load 0.022082 is 18.5% of average load 0.119570 LDB: Average compute 0.001370 is 1.1% of average load 0.119570 LDB: TIME 10514.6 LOAD: AVG 0.11957 MAX 0.167668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.402 MB LDB: TIME 10514.6 LOAD: AVG 0.11957 MAX 0.167668 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.473 MB LDB: TIME 10514.6 LOAD: AVG 0.11957 MAX 0.167668 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.473 MB LDB: ============== END OF LOAD BALANCING =============== 10514.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10514.6 PRESSURE: 4017000 -208.189 -66.9623 -18.8872 -66.9622 -125.122 -62.3129 -18.8866 -62.3113 -374.331 GPRESSURE: 4017000 -146.024 -68.1849 20.0817 -70.7604 -95.8195 -68.0801 -48.1852 18.4348 -369.812 PRESSAVG: 4017000 -8.65485 -18.373 19.4237 -18.373 -30.2777 0.479312 19.4237 0.479242 26.0055 GPRESSAVG: 4017000 -8.7327 -18.901 19.3002 -17.8423 -30.5471 0.598441 19.4907 0.9112 26.1864 TIMING: 4017000 CPU: 10512.9, 0.00258252/step Wall: 10512.9, 0.00258252/step, 4.29201 hours remaining, 205.011719 MB of memory in use. ENERGY: 4017000 664.9258 1845.8812 1862.4937 107.8116 -212939.9245 17981.4584 0.0000 0.0000 34920.3393 -155557.0145 302.3081 -190477.3538 -155461.2086 299.8434 -235.8808 -203.8853 561089.2415 -4.3090 -4.3645 PRESSURE: 4018000 25.3796 42.521 51.6 42.5214 113.484 189.833 51.5984 189.833 -79.2147 GPRESSURE: 4018000 70.6631 62.0263 -19.8872 47.3502 142.383 127.546 -67.5642 200.274 -57.8415 PRESSAVG: 4018000 16.9069 15.9476 35.1325 15.9476 -8.70453 -8.36306 35.1325 -8.36302 -7.00099 GPRESSAVG: 4018000 16.8322 16.1675 34.9404 15.526 -8.65681 -8.60355 35.1562 -8.28479 -6.82879 TIMING: 4018000 CPU: 10515.5, 0.00256374/step Wall: 10515.5, 0.00256374/step, 4.26007 hours remaining, 205.214844 MB of memory in use. ENERGY: 4018000 620.1384 1917.2218 1852.0292 109.4440 -213283.7634 18271.7864 0.0000 0.0000 34432.3065 -156080.8370 298.0831 -190513.1434 -155985.3131 299.1968 19.8829 51.7349 561010.4485 0.4004 0.4489 PRESSURE: 4019000 223.665 -77.6024 -71.4639 -77.6021 -163.41 34.7502 -71.463 34.7516 -55.344 GPRESSURE: 4019000 301.993 -62.0712 -82.1094 -115.327 -135.203 -24.2477 -42.2806 53.2529 -66.2637 PRESSAVG: 4019000 -3.37547 -5.8221 -23.5429 -5.8221 6.60746 -7.06017 -23.5429 -7.06013 14.0337 GPRESSAVG: 4019000 -3.12544 -5.59354 -23.6739 -5.55257 6.42627 -7.29465 -23.3596 -7.11381 14.1836 TIMING: 4019000 CPU: 10518.1, 0.00256129/step Wall: 10518.1, 0.00256129/step, 4.25529 hours remaining, 205.281250 MB of memory in use. ENERGY: 4019000 634.9604 1927.3127 1848.5568 113.7515 -213136.7199 18178.2467 0.0000 0.0000 34463.8201 -155970.0718 298.3559 -190433.8918 -155874.1499 298.6635 1.6370 33.5088 561036.1646 5.7552 5.8281 PRESSURE: 4020000 194.293 2.38717 65.4446 2.38717 52.0446 133.385 65.4452 133.385 219.033 GPRESSURE: 4020000 231.675 -3.00731 60.4753 19.0216 57.8457 135.237 48.8466 119.939 271.962 PRESSAVG: 4020000 -12.5794 17.933 27.827 17.933 -5.59818 7.04878 27.827 7.04882 16.6045 GPRESSAVG: 4020000 -12.6736 17.9634 27.9263 18.0018 -5.2985 7.20249 27.7411 7.10423 16.1971 TIMING: 4020000 CPU: 10520.6, 0.00255819/step Wall: 10520.6, 0.00255819/step, 4.24943 hours remaining, 205.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4020000 632.7662 1884.6578 1855.3152 101.5139 -213294.8985 18597.3511 0.0000 0.0000 34739.0134 -155484.2809 300.7383 -190223.2943 -155394.5686 299.1653 155.1235 187.1607 562726.6031 -0.5244 -0.5917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4020000 WRITING COORDINATES TO RESTART FILE AT STEP 4020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10526.6 LDB: ============== END OF LOAD BALANCING =============== 10526.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10526.6 LDB: ============= START OF LOAD BALANCING ============== 10526.9 LDB: Largest compute 5796 load 0.022068 is 18.5% of average load 0.119555 LDB: Average compute 0.001368 is 1.1% of average load 0.119555 LDB: TIME 10526.9 LOAD: AVG 0.119555 MAX 0.169208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.02 MB LDB: TIME 10526.9 LOAD: AVG 0.119555 MAX 0.169208 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.184 MB LDB: TIME 10526.9 LOAD: AVG 0.119555 MAX 0.169208 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.184 MB LDB: ============== END OF LOAD BALANCING =============== 10526.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10526.9 PRESSURE: 4021000 -13.4766 57.555 -79.9141 57.5547 2.70935 -36.5512 -79.9138 -36.552 -182.676 GPRESSURE: 4021000 67.6164 37.1206 -30.5794 32.2299 73.9845 14.7578 -100.269 -117.934 -238.549 PRESSAVG: 4021000 9.21533 -11.514 25.1867 -11.514 13.7203 2.93769 25.1866 2.9377 -28.3439 GPRESSAVG: 4021000 9.34688 -11.1836 25.1916 -12.0513 13.5413 3.33391 25.2513 2.75454 -28.2589 TIMING: 4021000 CPU: 10525.2, 0.0045672/step Wall: 10525.2, 0.0045672/step, 7.58536 hours remaining, 204.304688 MB of memory in use. ENERGY: 4021000 634.1554 1914.6170 1833.2356 107.3911 -212810.2141 18130.9326 0.0000 0.0000 34797.1572 -155392.7251 301.2417 -190189.8824 -155302.8313 299.6699 -64.4811 -32.3161 562718.4077 -1.8028 -1.7903 PRESSURE: 4022000 -235.844 -83.8077 -11.1614 -83.8079 247.611 113.409 -11.1617 113.409 -49.9175 GPRESSURE: 4022000 -183.552 -61.3967 50.4289 -72.0623 268.439 102.795 61.1954 111.745 -29.736 PRESSAVG: 4022000 -13.6778 -0.716929 5.2075 -0.716915 40.5023 -23.8501 5.20752 -23.8501 -38.7022 GPRESSAVG: 4022000 -13.8501 -0.344111 4.98791 -0.687805 40.5134 -23.8499 5.25102 -24.0902 -38.7694 TIMING: 4022000 CPU: 10527.7, 0.00256201/step Wall: 10527.7, 0.00256201/step, 4.25437 hours remaining, 204.507812 MB of memory in use. ENERGY: 4022000 655.9632 1903.0606 1830.8841 108.5286 -212716.4588 17900.0020 0.0000 0.0000 34829.4323 -155488.5880 301.5211 -190318.0204 -155394.3515 299.6139 -12.7168 18.3839 559890.9877 -3.9593 -4.0353 PRESSURE: 4023000 -54.5592 76.1426 -59.3959 76.1422 85.4147 -109.126 -59.3969 -109.126 145.44 GPRESSURE: 4023000 -8.61378 57.8139 -63.1577 159.73 118.827 -37.3928 -0.202009 -131.713 157.806 PRESSAVG: 4023000 -18.9516 -4.08494 18.6347 -4.08492 -11.3293 27.6032 18.6347 27.6032 29.8586 GPRESSAVG: 4023000 -18.7452 -4.35131 18.8928 -4.18579 -11.8432 27.4922 18.7913 27.4921 29.8689 TIMING: 4023000 CPU: 10530.3, 0.00256134/step Wall: 10530.3, 0.00256134/step, 4.25253 hours remaining, 204.507812 MB of memory in use. ENERGY: 4023000 576.1951 1913.2663 1828.7724 109.1933 -212745.4210 18181.2628 0.0000 0.0000 34546.8538 -155589.8773 299.0748 -190136.7311 -155505.9254 299.9089 58.7652 89.3396 563885.1814 -0.1408 -0.2398 PRESSURE: 4024000 160.032 -187.745 -59.6285 -187.746 -13.0144 -79.9462 -59.629 -79.9465 -54.7752 GPRESSURE: 4024000 183.209 -181.832 19.6382 -97.2774 -11.6194 -57.5768 -12.5041 -72.0365 12.8025 PRESSAVG: 4024000 10.3884 -27.7615 -4.17868 -27.7615 -19.7868 -16.2146 -4.17869 -16.2146 10.8783 GPRESSAVG: 4024000 10.2727 -28.0029 -4.4063 -27.3716 -19.9042 -15.9799 -4.23455 -16.3731 10.8794 TIMING: 4024000 CPU: 10532.9, 0.00256822/step Wall: 10532.9, 0.00256822/step, 4.26325 hours remaining, 204.507812 MB of memory in use. ENERGY: 4024000 666.3728 1916.4628 1839.9131 119.9497 -212960.7817 18224.8526 0.0000 0.0000 34443.1364 -155750.0942 298.1769 -190193.2306 -155659.0054 299.4516 30.7476 61.4639 561368.0194 0.4933 0.4160 LDB: ============= START OF LOAD BALANCING ============== 10536.9 LDB: ============== END OF LOAD BALANCING =============== 10536.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10536.9 LDB: ============= START OF LOAD BALANCING ============== 10537.2 LDB: Largest compute 5774 load 0.023052 is 19.3% of average load 0.119556 LDB: Average compute 0.001359 is 1.1% of average load 0.119556 LDB: TIME 10537.2 LOAD: AVG 0.119556 MAX 0.168648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.793 MB LDB: TIME 10537.2 LOAD: AVG 0.119556 MAX 0.168648 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 10537.2 LOAD: AVG 0.119556 MAX 0.168648 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10537.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10537.2 PRESSURE: 4025000 75.2606 97.1203 109.427 97.1208 -153 30.4755 109.427 30.4749 -251.925 GPRESSURE: 4025000 71.9936 63.517 -25.9112 69.7901 -120.95 20.6242 128.768 73.6461 -187.048 PRESSAVG: 4025000 6.23089 -3.6283 9.83303 -3.62825 -12.0369 -5.92039 9.83303 -5.92035 13.743 GPRESSAVG: 4025000 6.08217 -2.85445 10.3361 -4.11907 -11.7493 -5.8998 9.76356 -5.87681 13.4348 TIMING: 4025000 CPU: 10535.5, 0.00258171/step Wall: 10535.5, 0.00258171/step, 4.28492 hours remaining, 204.160156 MB of memory in use. ENERGY: 4025000 683.3093 1940.2943 1842.7677 108.4896 -212999.2157 18067.4785 0.0000 0.0000 34642.8993 -155713.9769 299.9062 -190356.8762 -155618.5023 299.8859 -109.8881 -78.6683 561304.9464 2.6457 2.5892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4025000 WRITING COORDINATES TO RESTART FILE AT STEP 4025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4026000 -274.191 -4.41381 -11.6324 -4.41461 -61.092 88.6607 -11.6322 88.6608 -238.778 GPRESSURE: 4026000 -171.196 -14.183 -52.7019 34.4753 -41.1621 0.867338 60.6944 127.111 -259.046 PRESSAVG: 4026000 -19.8257 16.7091 22.2129 16.7091 41.0915 -23.9543 22.2129 -23.9543 -17.8427 GPRESSAVG: 4026000 -19.7364 16.2267 22.0859 16.7852 40.9649 -24.3947 22.323 -23.8931 -17.9235 TIMING: 4026000 CPU: 10538.1, 0.00266626/step Wall: 10538.1, 0.00266626/step, 4.42452 hours remaining, 204.160156 MB of memory in use. ENERGY: 4026000 643.4816 1902.4356 1853.1203 109.7788 -212869.3065 18015.3415 0.0000 0.0000 34636.7501 -155708.3987 299.8530 -190345.1488 -155611.3550 299.6812 -191.3537 -157.1347 562577.8580 1.1410 1.1017 PRESSURE: 4027000 -252.006 -151.768 -141.83 -151.768 -163.343 -107.618 -141.829 -107.616 -99.4483 GPRESSURE: 4027000 -230.731 -186.569 -161.111 -130.625 -153.081 -143.992 -86.0451 -103.616 -38.8755 PRESSAVG: 4027000 -6.55708 17.7531 27.5605 17.7531 9.39178 5.17847 27.5605 5.17851 9.47369 GPRESSAVG: 4027000 -6.57744 17.7356 27.8886 18.2925 9.3734 5.10565 27.2032 5.27037 9.50576 TIMING: 4027000 CPU: 10540.7, 0.00257201/step Wall: 10540.7, 0.00257201/step, 4.2674 hours remaining, 204.160156 MB of memory in use. ENERGY: 4027000 646.7485 1912.9069 1866.3464 106.1033 -212923.9219 18025.9559 0.0000 0.0000 34585.8324 -155780.0285 299.4122 -190365.8609 -155690.7149 299.2882 -171.5989 -140.8959 561985.8623 4.1028 4.1006 PRESSURE: 4028000 -27.1368 -29.1449 64.5874 -29.1454 224.956 95.4636 64.587 95.466 202.389 GPRESSURE: 4028000 66.9961 -32.2923 109.113 23.5792 265.993 147.488 -10.0018 106.464 176.334 PRESSAVG: 4028000 1.63963 -6.42043 -7.89192 -6.42044 13.2953 -21.039 -7.89191 -21.0391 -34.8028 GPRESSAVG: 4028000 1.47111 -6.47399 -8.33644 -6.26484 13.3089 -20.934 -7.46677 -21.3344 -34.8012 TIMING: 4028000 CPU: 10543.3, 0.0025732/step Wall: 10543.3, 0.0025732/step, 4.26866 hours remaining, 204.160156 MB of memory in use. ENERGY: 4028000 682.6674 1898.1177 1840.4952 123.8886 -213232.8715 18590.0263 0.0000 0.0000 34367.2601 -155730.4161 297.5200 -190097.6762 -155639.1238 298.4936 133.4029 169.7745 563169.7413 -6.6226 -6.6737 LDB: ============= START OF LOAD BALANCING ============== 10547.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10547.3 LDB: =============== DONE WITH MIGRATION ================ 10547.3 LDB: ============= START OF LOAD BALANCING ============== 10547.5 LDB: Largest compute 5796 load 0.022106 is 18.5% of average load 0.119643 LDB: Average compute 0.001361 is 1.1% of average load 0.119643 LDB: TIME 10547.6 LOAD: AVG 0.119643 MAX 0.170731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.25 MB LDB: TIME 10547.6 LOAD: AVG 0.119643 MAX 0.170731 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: TIME 10547.6 LOAD: AVG 0.119643 MAX 0.170731 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: ============== END OF LOAD BALANCING =============== 10547.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10547.6 PRESSURE: 4029000 18.6155 39.8371 3.41873 39.8374 107.138 -61.6378 3.41759 -61.6371 -169.208 GPRESSURE: 4029000 32.5851 47.1476 -18.499 -43.7115 137.101 -59.2725 6.15293 3.38346 -107.877 PRESSAVG: 4029000 37.2541 -25.2427 -1.1434 -25.2427 -29.286 12.4648 -1.14335 12.4648 4.89323 GPRESSAVG: 4029000 37.2809 -25.2604 -1.56024 -25.133 -29.4248 12.5844 -0.851536 12.7456 4.84058 TIMING: 4029000 CPU: 10545.8, 0.0025781/step Wall: 10545.8, 0.0025781/step, 4.27606 hours remaining, 205.917969 MB of memory in use. ENERGY: 4029000 640.4548 1887.7863 1860.4860 109.2408 -213069.2334 18414.8719 0.0000 0.0000 34642.0683 -155514.3254 299.8990 -190156.3937 -155420.1999 299.6368 -14.4848 20.6030 562528.9381 4.2871 4.2322 PRESSURE: 4030000 -242.53 -89.9995 110.938 -89.9993 -173.039 54.7429 110.937 54.7417 -307.68 GPRESSURE: 4030000 -228.437 -172.211 116.635 -81.9658 -162.236 39.7974 164.641 93.4577 -214.998 PRESSAVG: 4030000 18.9435 -3.95211 33.667 -3.9521 -8.91267 -4.48318 33.667 -4.48321 -15.9926 GPRESSAVG: 4030000 19.0978 -4.03014 34.1017 -4.39049 -8.91882 -4.70894 33.3726 -4.49136 -15.8445 TIMING: 4030000 CPU: 10548.4, 0.00257578/step Wall: 10548.4, 0.00257578/step, 4.2715 hours remaining, 206.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4030000 668.1274 1883.0276 1849.3400 100.1193 -212449.7356 17850.8456 0.0000 0.0000 34563.5286 -155534.7471 299.2191 -190098.2757 -155442.6759 299.4999 -241.0829 -201.8904 563259.9719 -1.9873 -1.8885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4030000 WRITING VELOCITIES TO RESTART FILE AT STEP 4030000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4030000 WRITING COORDINATES TO RESTART FILE AT STEP 4030000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4031000 141.101 51.6331 110.674 51.6331 -14.7354 -50.5076 110.675 -50.5079 73.6952 GPRESSURE: 4031000 135.222 117.46 156.713 2.25542 16.4292 -54.5653 76.0947 -55.9946 137.423 PRESSAVG: 4031000 12.413 -20.4105 15.8002 -20.4105 -33.293 5.37735 15.8002 5.3773 19.5917 GPRESSAVG: 4031000 12.4015 -20.0579 16.0286 -19.9201 -33.5428 5.44244 15.6999 5.07946 19.6435 TIMING: 4031000 CPU: 10551, 0.00260193/step Wall: 10551, 0.00260193/step, 4.31415 hours remaining, 206.121094 MB of memory in use. ENERGY: 4031000 606.3123 1839.5815 1839.2725 107.0007 -213448.3006 18534.3737 0.0000 0.0000 34372.0865 -156149.6734 297.5618 -190521.7599 -156061.4726 298.5349 66.6869 96.3584 563162.0879 -0.4295 -0.4993 PRESSURE: 4032000 -154.078 37.2989 -121.239 37.2991 -180.801 -116.938 -121.238 -116.938 -117.57 GPRESSURE: 4032000 -152.559 -52.1773 -126.717 98.914 -120.893 -73.5584 -46.3884 -180.48 -85.6719 PRESSAVG: 4032000 -19.13 -40.536 40.1952 -40.536 8.81138 -5.10164 40.1952 -5.10163 4.37051 GPRESSAVG: 4032000 -19.43 -40.9783 39.7345 -40.7656 9.11695 -5.05142 40.4641 -4.99398 4.34547 TIMING: 4032000 CPU: 10553.6, 0.00256487/step Wall: 10553.6, 0.00256487/step, 4.25198 hours remaining, 206.121094 MB of memory in use. ENERGY: 4032000 647.0163 1832.7818 1835.7212 102.7923 -212923.7660 18060.1252 0.0000 0.0000 34583.7763 -155861.5528 299.3944 -190445.3291 -155763.5249 298.0607 -150.8165 -119.7079 562471.0785 -1.9827 -1.9892 LDB: ============= START OF LOAD BALANCING ============== 10557.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10557.6 LDB: =============== DONE WITH MIGRATION ================ 10557.6 LDB: ============= START OF LOAD BALANCING ============== 10557.9 LDB: Largest compute 5785 load 0.021766 is 18.2% of average load 0.119552 LDB: Average compute 0.001357 is 1.1% of average load 0.119552 LDB: TIME 10557.9 LOAD: AVG 0.119552 MAX 0.168922 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.992 MB LDB: TIME 10557.9 LOAD: AVG 0.119552 MAX 0.168922 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.066 MB LDB: TIME 10557.9 LOAD: AVG 0.119552 MAX 0.168922 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10557.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10557.9 PRESSURE: 4033000 -139.921 107.392 19.694 107.392 79.3417 23.3053 19.6939 23.3066 -234.47 GPRESSURE: 4033000 -41.8652 87.8992 55.5894 78.1907 94.2552 90.2635 -15.5642 45.96 -244.986 PRESSAVG: 4033000 4.53506 11.908 16.0632 11.908 -29.1117 -7.97025 16.0632 -7.97022 10.3726 GPRESSAVG: 4033000 4.98202 11.9946 16.3401 12.149 -29.6771 -7.28319 15.9474 -8.13484 10.5557 TIMING: 4033000 CPU: 10556.2, 0.00258042/step Wall: 10556.2, 0.00258042/step, 4.27705 hours remaining, 206.707031 MB of memory in use. ENERGY: 4033000 642.6229 1909.4049 1827.2195 105.9560 -213232.2352 18210.8620 0.0000 0.0000 34506.4168 -156029.7532 298.7247 -190536.1700 -155940.8333 298.1535 -98.3497 -64.1985 561372.9931 -4.7347 -4.7131 PRESSURE: 4034000 -148.287 -27.064 -25.0156 -27.0636 -10.7104 11.2318 -25.0146 11.2315 -204.571 GPRESSURE: 4034000 -101.991 -1.39982 34.0725 -50.475 -12.1405 102.068 -50.9034 -21.4826 -173.211 PRESSAVG: 4034000 7.62537 -5.74726 18.1788 -5.74726 21.2674 22.0244 18.1788 22.0244 -19.4136 GPRESSAVG: 4034000 7.69779 -5.80854 18.1979 -5.9486 21.6889 21.6532 18.3113 21.94 -19.7769 TIMING: 4034000 CPU: 10558.7, 0.00256974/step Wall: 10558.7, 0.00256974/step, 4.25864 hours remaining, 206.707031 MB of memory in use. ENERGY: 4034000 701.0252 1867.8374 1868.8686 93.7378 -212947.2053 18043.0914 0.0000 0.0000 34776.3568 -155596.2881 301.0616 -190372.6449 -155496.8188 298.5709 -121.1895 -95.7809 561759.1488 3.1597 3.2032 PRESSURE: 4035000 236.335 -135.16 91.3344 -135.159 62.6064 171.894 91.3336 171.894 65.7646 GPRESSURE: 4035000 290.408 -145.539 53.3291 -134.976 74.7853 77.2392 24.4984 279.786 96.2048 PRESSAVG: 4035000 28.8242 -3.92457 -6.7809 -3.92457 18.4338 6.82109 -6.78088 6.82108 -15.69 GPRESSAVG: 4035000 28.618 -3.32833 -6.90642 -3.91107 18.4647 6.66116 -7.2153 7.26474 -15.3965 TIMING: 4035000 CPU: 10561.3, 0.00256217/step Wall: 10561.3, 0.00256217/step, 4.24538 hours remaining, 206.707031 MB of memory in use. ENERGY: 4035000 609.9873 1950.5373 1856.0472 122.1873 -213169.9278 18302.0521 0.0000 0.0000 34965.9243 -155363.1923 302.7027 -190329.1167 -155264.9499 300.1988 121.5688 153.7995 561174.6657 10.5227 10.5621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4035000 WRITING COORDINATES TO RESTART FILE AT STEP 4035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4036000 -121.747 -93.47 184.842 -93.4694 -198.092 172.797 184.842 172.797 24.7231 GPRESSURE: 4036000 -62.746 -71.539 179.129 -42.4949 -168.995 142.707 169.783 140.486 29.5934 PRESSAVG: 4036000 19.2688 -8.37323 16.3726 -8.37324 -30.1034 9.09184 16.3726 9.09185 -4.14618 GPRESSAVG: 4036000 19.1106 -8.72819 16.4883 -8.59969 -30.0824 8.93975 16.5028 8.95911 -4.44495 TIMING: 4036000 CPU: 10563.9, 0.0026392/step Wall: 10563.9, 0.0026392/step, 4.37227 hours remaining, 206.707031 MB of memory in use. ENERGY: 4036000 661.0863 1916.6228 1835.6996 124.1245 -212658.3165 18197.9379 0.0000 0.0000 34508.8804 -155413.9650 298.7460 -189922.8454 -155327.0156 300.4767 -98.3720 -67.3824 563159.8276 -4.9936 -5.1389 LDB: ============= START OF LOAD BALANCING ============== 10568 LDB: ============== END OF LOAD BALANCING =============== 10568 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10568 LDB: ============= START OF LOAD BALANCING ============== 10568.2 LDB: Largest compute 5796 load 0.022327 is 18.7% of average load 0.119562 LDB: Average compute 0.001371 is 1.1% of average load 0.119562 LDB: TIME 10568.2 LOAD: AVG 0.119562 MAX 0.166639 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.996 MB LDB: TIME 10568.2 LOAD: AVG 0.119562 MAX 0.166639 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: TIME 10568.2 LOAD: AVG 0.119562 MAX 0.166639 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: ============== END OF LOAD BALANCING =============== 10568.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10568.2 PRESSURE: 4037000 19.6924 61.7552 22.4797 61.7547 -151.047 -106.876 22.4806 -106.876 -160.154 GPRESSURE: 4037000 52.0965 53.1974 81.1338 93.5292 -110.648 -129.469 -59.9978 13.8863 -132.012 PRESSAVG: 4037000 -22.5537 6.64372 6.71577 6.64372 -2.28098 -23.2936 6.71578 -23.2936 27.4884 GPRESSAVG: 4037000 -22.4409 6.65602 6.89615 6.57324 -2.25596 -23.1098 7.17114 -23.2093 27.4585 TIMING: 4037000 CPU: 10566.5, 0.00257826/step Wall: 10566.5, 0.00257826/step, 4.2706 hours remaining, 204.710938 MB of memory in use. ENERGY: 4037000 688.7462 1940.2755 1839.2098 111.9546 -212620.0256 18010.5721 0.0000 0.0000 34632.9463 -155396.3211 299.8201 -190029.2674 -155299.6936 300.0432 -97.1696 -63.5209 561831.5483 0.8846 0.9206 PRESSURE: 4038000 -96.9939 53.2027 153.206 53.2029 4.64808 -15.2321 153.206 -15.2315 -262.547 GPRESSURE: 4038000 -54.7101 21.1847 85.6297 74.4262 45.2694 5.20245 174.217 -7.15104 -250.61 PRESSAVG: 4038000 16.8044 6.122 -2.39634 6.122 2.68332 -10.5925 -2.39635 -10.5925 -13.7209 GPRESSAVG: 4038000 16.8218 6.50028 -2.56457 5.89073 2.53963 -10.7845 -2.60388 -10.7516 -13.7901 TIMING: 4038000 CPU: 10569.1, 0.00256295/step Wall: 10569.1, 0.00256295/step, 4.24454 hours remaining, 204.710938 MB of memory in use. ENERGY: 4038000 650.5177 1927.4287 1839.7428 107.8199 -212516.1870 17832.2841 0.0000 0.0000 34680.4822 -155477.9116 300.2316 -190158.3938 -155370.4633 299.3765 -118.2976 -86.6835 560870.0354 1.9223 1.8571 PRESSURE: 4039000 -96.5929 -156.213 -110.755 -156.212 142.476 151.179 -110.754 151.18 -175.375 GPRESSURE: 4039000 -99.1975 -78.0992 -154.612 -183.745 163.09 102.186 -86.9407 171.156 -90.2928 PRESSAVG: 4039000 15.7312 -25.315 0.512787 -25.315 -16.8743 -2.5222 0.512803 -2.52218 12.1466 GPRESSAVG: 4039000 15.2286 -25.6431 -0.308607 -24.7667 -16.8074 -2.63162 0.826531 -2.39359 12.5188 TIMING: 4039000 CPU: 10571.6, 0.00255876/step Wall: 10571.6, 0.00255876/step, 4.23688 hours remaining, 204.710938 MB of memory in use. ENERGY: 4039000 618.0376 1847.5889 1849.3324 98.8462 -213028.0578 18129.8434 0.0000 0.0000 34313.2160 -156171.1934 297.0521 -190484.4094 -156080.5430 298.7535 -43.1641 -8.8000 561921.3247 3.6679 3.6466 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4040000 WRITING COORDINATES TO RESTART FILE AT STEP 4040000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4040000 26.5506 43.2561 71.3094 43.2558 -33.3898 -86.2665 71.3103 -86.2654 95.0753 GPRESSURE: 4040000 44.7318 86.0455 78.3775 4.58272 -7.01206 -61.9834 36.2316 -75.2522 152.509 PRESSAVG: 4040000 35.0284 -18.8787 1.28408 -18.8787 0.647893 -19.2318 1.28406 -19.2317 -6.62202 GPRESSAVG: 4040000 35.3459 -18.1946 1.23521 -19.0578 0.660079 -18.9929 1.23768 -19.4458 -7.04124 TIMING: 4040000 CPU: 10574.3, 0.00262423/step Wall: 10574.3, 0.00262423/step, 4.34455 hours remaining, 204.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4040000 677.8186 1813.9050 1833.8989 106.9325 -213453.8331 18358.5741 0.0000 0.0000 34162.3244 -156500.3795 295.7459 -190662.7039 -156407.9781 297.5853 29.4120 63.4096 560412.4519 9.6848 9.6549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4040000 WRITING VELOCITIES TO RESTART FILE AT STEP 4040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10578.3 LDB: ============== END OF LOAD BALANCING =============== 10578.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10578.3 LDB: ============= START OF LOAD BALANCING ============== 10578.5 LDB: Largest compute 5786 load 0.021981 is 18.4% of average load 0.119629 LDB: Average compute 0.001364 is 1.1% of average load 0.119629 LDB: TIME 10578.6 LOAD: AVG 0.119629 MAX 0.166935 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.32 MB LDB: TIME 10578.6 LOAD: AVG 0.119629 MAX 0.166935 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.527 MB LDB: TIME 10578.6 LOAD: AVG 0.119629 MAX 0.166935 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10578.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10578.6 PRESSURE: 4041000 23.4499 -224.036 58.7398 -224.034 -219.112 24.6963 58.7399 24.6959 -38.9857 GPRESSURE: 4041000 59.8958 -218.49 83.2763 -261.282 -214.941 13.7517 67.4168 92.7605 31.0686 PRESSAVG: 4041000 20.4798 -20.0858 -6.34199 -20.0858 -31.4503 -19.366 -6.342 -19.366 21.1979 GPRESSAVG: 4041000 20.539 -20.3906 -6.03632 -19.8778 -31.5413 -19.2986 -6.154 -19.3838 21.2144 TIMING: 4041000 CPU: 10576.8, 0.00257332/step Wall: 10576.8, 0.00257332/step, 4.25956 hours remaining, 205.531250 MB of memory in use. ENERGY: 4041000 642.1309 1846.3355 1817.6916 114.1502 -213211.5656 18191.6182 0.0000 0.0000 34464.9841 -156134.6551 298.3660 -190599.6392 -156034.6058 297.8517 -78.2158 -41.3254 562292.0477 3.4091 3.4041 PRESSURE: 4042000 15.952 24.5252 24.7761 24.5254 -51.7696 -127.739 24.7758 -127.739 -460.114 GPRESSURE: 4042000 8.23709 -47.7356 47.2991 30.0707 -17.6216 -90.0058 34.6582 -87.4447 -390.116 PRESSAVG: 4042000 14.3048 -35.9843 -20.6678 -35.9843 21.8106 3.6232 -20.6678 3.62326 -42.0794 GPRESSAVG: 4042000 13.8354 -35.955 -20.6145 -35.7258 21.9515 3.61085 -20.5188 3.63459 -41.9943 TIMING: 4042000 CPU: 10579.4, 0.00255751/step Wall: 10579.4, 0.00255751/step, 4.23269 hours remaining, 205.734375 MB of memory in use. ENERGY: 4042000 657.1994 1895.1509 1839.8251 101.5283 -212660.3858 17905.1261 0.0000 0.0000 34499.6315 -155761.9243 298.6660 -190261.5558 -155665.0726 298.2985 -165.3105 -133.1669 562901.0035 -1.9880 -2.0691 PRESSURE: 4043000 -7.75675 127.926 -41.825 127.924 -146.697 -23.0208 -41.8248 -23.0216 -102.762 GPRESSURE: 4043000 -6.8806 32.827 -89.2442 118.283 -93.8857 40.6299 46.4372 -68.5076 -49.2723 PRESSAVG: 4043000 7.56604 19.2205 29.3118 19.2205 36.7463 9.72459 29.3118 9.72457 -32.8097 GPRESSAVG: 4043000 7.6821 19.0771 29.7292 18.7726 36.546 9.84194 28.7297 9.93934 -32.9332 TIMING: 4043000 CPU: 10582, 0.00255884/step Wall: 10582, 0.00255884/step, 4.23417 hours remaining, 205.937500 MB of memory in use. ENERGY: 4043000 649.9739 1876.0061 1835.3709 97.9659 -213002.6533 17995.2518 0.0000 0.0000 34824.4852 -155723.5995 301.4782 -190548.0847 -155627.7691 299.2854 -85.7387 -50.0129 561049.7349 3.8342 3.7650 PRESSURE: 4044000 -215.849 -54.5582 -81.4261 -54.5576 -164.638 13.8068 -81.4256 13.8068 163.614 GPRESSURE: 4044000 -257.956 -70.7208 -84.3459 4.34316 -119.932 53.6116 -124.971 21.7679 261.887 PRESSAVG: 4044000 -9.08917 -3.55144 -11.8064 -3.55146 5.62228 2.11254 -11.8064 2.11259 12.8061 GPRESSAVG: 4044000 -9.0379 -3.16081 -11.9274 -3.97975 5.62271 2.44474 -11.9923 2.23411 12.6614 TIMING: 4044000 CPU: 10584.5, 0.00255763/step Wall: 10584.5, 0.00255763/step, 4.23146 hours remaining, 205.937500 MB of memory in use. ENERGY: 4044000 626.5157 1878.3357 1838.6768 111.0895 -212835.8437 18168.8632 0.0000 0.0000 34338.4118 -155873.9510 297.2703 -190212.3628 -155771.1772 298.7395 -72.2913 -38.6669 562757.2391 3.1131 3.0821 LDB: ============= START OF LOAD BALANCING ============== 10588.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10588.5 LDB: =============== DONE WITH MIGRATION ================ 10588.5 LDB: ============= START OF LOAD BALANCING ============== 10588.8 LDB: Largest compute 5786 load 0.021904 is 18.3% of average load 0.119572 LDB: Average compute 0.001361 is 1.1% of average load 0.119572 LDB: TIME 10588.8 LOAD: AVG 0.119572 MAX 0.168373 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 10588.8 LOAD: AVG 0.119572 MAX 0.168373 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.297 MB LDB: TIME 10588.8 LOAD: AVG 0.119572 MAX 0.168373 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10588.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10588.8 PRESSURE: 4045000 10.4867 30.566 -72.9654 30.5659 -63.7995 -145.19 -72.9646 -145.19 105.121 GPRESSURE: 4045000 25.8856 113.471 -53.2248 48.5647 -40.4101 -31.9479 -13.3284 -170.62 157.118 PRESSAVG: 4045000 -0.0982965 10.1153 10.944 10.1153 -46.5354 6.65682 10.944 6.65682 30.9793 GPRESSAVG: 4045000 -0.213269 10.0788 10.5626 10.2596 -46.5439 6.37736 11.5277 6.46668 30.6498 TIMING: 4045000 CPU: 10587.1, 0.00257763/step Wall: 10587.1, 0.00257763/step, 4.26383 hours remaining, 206.425781 MB of memory in use. ENERGY: 4045000 643.4840 1931.1350 1847.2516 99.8281 -213375.7424 18459.1885 0.0000 0.0000 34371.1438 -156023.7114 297.5536 -190394.8551 -155927.4429 298.3867 17.2695 47.5311 563041.3308 -5.2181 -5.3691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4045000 WRITING COORDINATES TO RESTART FILE AT STEP 4045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4046000 363.599 123.231 -189.693 123.23 13.6054 -87.4457 -189.693 -87.4444 148.681 GPRESSURE: 4046000 402.33 162.951 -179.831 46.0184 32.1717 -3.21957 -169.397 -59.2253 190.802 PRESSAVG: 4046000 -15.7604 20.1187 26.2722 20.1187 0.982024 0.0316577 26.2722 0.031692 14.755 GPRESSAVG: 4046000 -15.8124 19.9752 26.0102 20.4125 0.815715 0.0898978 26.5637 0.363781 14.9654 TIMING: 4046000 CPU: 10589.7, 0.00259495/step Wall: 10589.7, 0.00259495/step, 4.29176 hours remaining, 206.699219 MB of memory in use. ENERGY: 4046000 646.9716 1908.9583 1831.5647 123.6829 -213981.9443 18626.7903 0.0000 0.0000 34590.4707 -156253.5057 299.4524 -190843.9764 -156150.7938 298.4372 175.2954 208.4345 562194.5886 -0.0078 -0.0105 PRESSURE: 4047000 -215.278 -71.9691 -34.2904 -71.9696 -145.561 81.7663 -34.2903 81.7665 -130.222 GPRESSURE: 4047000 -195.504 -134.479 -75.8117 -39.1056 -65.1853 89.9337 -4.26521 144.135 -136.54 PRESSAVG: 4047000 4.34384 12.7164 28.4706 12.7164 23.181 -32.9503 28.4706 -32.9503 -32.3363 GPRESSAVG: 4047000 4.66233 12.826 28.9533 12.881 23.3345 -33.0063 28.0275 -33.0025 -32.5238 TIMING: 4047000 CPU: 10592.2, 0.00256043/step Wall: 10592.2, 0.00256043/step, 4.23395 hours remaining, 206.699219 MB of memory in use. ENERGY: 4047000 626.9466 1875.9463 1827.9354 102.0314 -212777.4243 17807.2316 0.0000 0.0000 34577.0845 -155960.2485 299.3365 -190537.3329 -155864.3407 298.1255 -163.6867 -132.4098 560853.8003 -1.6038 -1.5090 PRESSURE: 4048000 -97.4181 8.6776 33.8656 8.67749 -7.35406 45.5188 33.8641 45.5201 2.56064 GPRESSURE: 4048000 -109.142 19.9266 28.3908 -11.4426 7.01322 74.3857 41.7321 57.9955 117.929 PRESSAVG: 4048000 39.507 9.53172 4.19064 9.53167 -6.66999 -8.32569 4.19064 -8.32571 -1.90881 GPRESSAVG: 4048000 39.4938 9.5606 4.07075 9.37931 -6.74016 -8.08428 4.04143 -8.61479 -1.53536 TIMING: 4048000 CPU: 10594.8, 0.00256553/step Wall: 10594.8, 0.00256553/step, 4.24167 hours remaining, 206.699219 MB of memory in use. ENERGY: 4048000 666.4153 1887.1597 1841.8416 121.6232 -212851.2494 18100.2778 0.0000 0.0000 34467.5919 -155766.3399 298.3886 -190233.9317 -155677.5397 298.6546 -34.0705 5.2665 562505.8704 10.3094 10.4061 LDB: ============= START OF LOAD BALANCING ============== 10598.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10598.8 LDB: =============== DONE WITH MIGRATION ================ 10598.8 LDB: ============= START OF LOAD BALANCING ============== 10599.1 LDB: Largest compute 5774 load 0.021930 is 18.3% of average load 0.119589 LDB: Average compute 0.001370 is 1.1% of average load 0.119589 LDB: TIME 10599.1 LOAD: AVG 0.119589 MAX 0.168357 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.918 MB LDB: TIME 10599.1 LOAD: AVG 0.119589 MAX 0.168357 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.918 MB LDB: TIME 10599.1 LOAD: AVG 0.119589 MAX 0.168357 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10599.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10599.1 PRESSURE: 4049000 -39.1069 65.14 -164.037 65.1401 36.9518 25.0851 -164.037 25.0874 64.0851 GPRESSURE: 4049000 -0.919154 34.7571 -141.016 101.131 65.0715 77.2087 -167.422 -47.9461 92.7949 PRESSAVG: 4049000 -30.9835 -2.99277 6.61691 -2.99278 -4.02224 -42.1335 6.61689 -42.1335 22.8616 GPRESSAVG: 4049000 -31.0743 -3.21268 6.46237 -3.02384 -3.77307 -42.4817 7.16336 -42.3777 23.01 TIMING: 4049000 CPU: 10597.4, 0.0025801/step Wall: 10597.4, 0.0025801/step, 4.26504 hours remaining, 206.601562 MB of memory in use. ENERGY: 4049000 661.6707 1892.6748 1837.3924 115.8284 -213132.7082 18480.0878 0.0000 0.0000 34354.0229 -155791.0311 297.4054 -190145.0540 -155702.0041 298.9247 20.6434 52.3157 562333.8702 -4.0480 -3.9458 PRESSURE: 4050000 136.064 -76.6031 1.4883 -76.602 -30.3029 124.268 1.4885 124.269 -86.698 GPRESSURE: 4050000 153.957 -52.8764 21.8764 -112.795 -39.7509 89.6198 132.709 181.65 -6.10614 PRESSAVG: 4050000 3.26577 -6.82294 8.93909 -6.82294 -8.70117 -0.774246 8.93909 -0.774218 8.11479 GPRESSAVG: 4050000 3.2939 -6.64432 8.95173 -6.75866 -8.72401 -0.587869 8.76115 -0.544179 8.32893 TIMING: 4050000 CPU: 10600, 0.0025697/step Wall: 10600, 0.0025697/step, 4.24714 hours remaining, 206.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4050000 637.5488 1838.8895 1790.9866 109.5751 -213021.2245 18121.5545 0.0000 0.0000 34644.5269 -155878.1431 299.9203 -190522.6700 -155776.6999 298.7192 6.3544 36.0333 561485.9577 0.8931 0.9663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4050000 WRITING COORDINATES TO RESTART FILE AT STEP 4050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4051000 -36.4495 30.0942 58.6462 30.0951 -112.413 -48.8821 58.6463 -48.8829 38.5831 GPRESSURE: 4051000 -27.5211 107.983 -28.6074 45.1441 -62.6649 -74.2328 68.5046 -10.7501 78.4245 PRESSAVG: 4051000 -26.2969 -33.8535 32.3678 -33.8535 17.4205 9.04518 32.3678 9.04518 32.2294 GPRESSAVG: 4051000 -26.0784 -33.6735 32.2161 -34.1341 17.3229 8.66763 32.3003 9.46269 32.1619 TIMING: 4051000 CPU: 10602.5, 0.00258606/step Wall: 10602.5, 0.00258606/step, 4.27347 hours remaining, 206.601562 MB of memory in use. ENERGY: 4051000 663.9542 1865.6450 1855.2376 115.8159 -213273.3968 18360.6294 0.0000 0.0000 34713.8890 -155698.2256 300.5208 -190412.1146 -155606.2343 298.7255 -36.7599 -3.9205 561718.9187 7.7843 7.8022 PRESSURE: 4052000 -80.6804 52.3094 -94.3998 52.3085 -96.8957 -64.7634 -94.4005 -64.7623 -156.699 GPRESSURE: 4052000 45.8785 11.2943 -101.559 146.067 -94.1719 13.5288 -44.8794 -86.5033 -191.562 PRESSAVG: 4052000 16.2267 -48.8918 0.994724 -48.8918 7.73362 7.67232 0.994752 7.67235 -22.6968 GPRESSAVG: 4052000 16.2757 -48.9287 1.1897 -48.9044 7.96642 7.60009 0.819029 7.26107 -22.8917 TIMING: 4052000 CPU: 10605.1, 0.00255628/step Wall: 10605.1, 0.00255628/step, 4.22355 hours remaining, 206.601562 MB of memory in use. ENERGY: 4052000 662.8048 1921.5527 1850.1165 106.1946 -212559.5042 17743.2246 0.0000 0.0000 34657.3428 -155618.2681 300.0313 -190275.6110 -155529.7273 299.0219 -111.4249 -79.9518 561468.2734 0.4212 0.4501 LDB: ============= START OF LOAD BALANCING ============== 10609.1 LDB: ============== END OF LOAD BALANCING =============== 10609.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10609.1 LDB: ============= START OF LOAD BALANCING ============== 10609.4 LDB: Largest compute 5796 load 0.021987 is 18.4% of average load 0.119612 LDB: Average compute 0.001365 is 1.1% of average load 0.119612 LDB: TIME 10609.4 LOAD: AVG 0.119612 MAX 0.166721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.32 MB LDB: TIME 10609.4 LOAD: AVG 0.119612 MAX 0.166721 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.32 MB LDB: TIME 10609.4 LOAD: AVG 0.119612 MAX 0.166721 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10609.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10609.4 PRESSURE: 4053000 21.7309 52.004 -58.477 52.0049 59.1271 -90.958 -58.4781 -90.958 -11.1068 GPRESSURE: 4053000 55.3986 72.9784 -83.2927 51.9079 50.3757 10.5915 -11.6815 -119.464 60.4484 PRESSAVG: 4053000 22.0773 0.326366 -8.14158 0.32634 -12.2499 -4.45828 -8.14162 -4.45824 3.16448 GPRESSAVG: 4053000 22.1869 0.259979 -8.1586 0.748945 -12.7527 -3.85017 -8.0073 -4.7473 3.46307 TIMING: 4053000 CPU: 10607.7, 0.00256942/step Wall: 10607.7, 0.00256942/step, 4.24454 hours remaining, 206.574219 MB of memory in use. ENERGY: 4053000 651.4208 1903.1671 1832.0055 108.1323 -213246.8908 18406.2982 0.0000 0.0000 34909.1178 -155436.7490 302.2109 -190345.8668 -155337.5425 299.8328 23.2504 55.4076 562712.6198 4.3306 4.2991 PRESSURE: 4054000 121.115 177.579 -3.92092 177.579 117.838 7.55174 -3.92239 7.55133 34.6801 GPRESSURE: 4054000 176.347 157.474 -65.6477 205.924 122.769 12.5275 33.3013 -61.9817 76.2243 PRESSAVG: 4054000 10.4129 -3.29476 2.67861 -3.29473 9.09568 13.4891 2.67859 13.4892 -12.8201 GPRESSAVG: 4054000 10.2092 -3.10266 2.00627 -3.17772 9.48234 13.015 2.75792 13.7061 -12.8573 TIMING: 4054000 CPU: 10610.2, 0.00255889/step Wall: 10610.2, 0.00255889/step, 4.22644 hours remaining, 206.777344 MB of memory in use. ENERGY: 4054000 661.6081 1886.0977 1847.3569 101.0549 -213268.2775 18448.1269 0.0000 0.0000 34568.9489 -155755.0841 299.2660 -190324.0330 -155658.4429 300.1614 91.2109 125.1135 560755.5068 2.2295 2.2781 PRESSURE: 4055000 -80.2422 0.737512 -131.244 0.737886 28.2879 16.3643 -131.244 16.3645 19.1842 GPRESSURE: 4055000 -48.6345 -64.9069 -158.882 13.5897 71.8663 -25.6572 -24.9192 -21.7862 54.8011 PRESSAVG: 4055000 16.4427 -22.0417 -6.97757 -22.0416 -21.5187 -3.87607 -6.97755 -3.87608 17.0308 GPRESSAVG: 4055000 16.8776 -21.9473 -6.51477 -22.3805 -21.9755 -4.04283 -7.00738 -3.27087 17.0677 TIMING: 4055000 CPU: 10612.8, 0.00255843/step Wall: 10612.8, 0.00255843/step, 4.22497 hours remaining, 206.777344 MB of memory in use. ENERGY: 4055000 630.1810 1903.7897 1824.1439 113.0372 -212874.2392 18303.7480 0.0000 0.0000 34456.2673 -155643.0722 298.2906 -190099.3394 -155554.4232 299.2123 -10.9234 26.0110 562565.8770 3.9850 3.9899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4055000 WRITING COORDINATES TO RESTART FILE AT STEP 4055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4056000 272.967 22.5492 -74.2651 22.5494 112.836 -110.911 -74.2651 -110.912 124.377 GPRESSURE: 4056000 282.323 72.8667 -49.7291 -10.0119 150.531 -129.098 -31.8621 -79.3566 167.033 PRESSAVG: 4056000 -12.9468 4.55244 19.5432 4.55242 29.4037 24.754 19.5432 24.754 -19.1767 GPRESSAVG: 4056000 -13.3125 4.53277 19.428 4.64435 29.6528 24.8858 19.8945 24.2013 -19.1527 TIMING: 4056000 CPU: 10615.4, 0.0026435/step Wall: 10615.4, 0.0026435/step, 4.36472 hours remaining, 206.777344 MB of memory in use. ENERGY: 4056000 633.3795 1932.9389 1807.9920 97.1630 -212888.3434 18250.3210 0.0000 0.0000 34449.4176 -155717.1314 298.2313 -190166.5490 -155621.3882 299.5010 170.0597 199.9621 560202.7370 -0.9066 -0.9375 LDB: ============= START OF LOAD BALANCING ============== 10619.5 LDB: ============== END OF LOAD BALANCING =============== 10619.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10619.5 LDB: ============= START OF LOAD BALANCING ============== 10619.7 LDB: Largest compute 5774 load 0.021696 is 18.2% of average load 0.119533 LDB: Average compute 0.001368 is 1.1% of average load 0.119533 LDB: TIME 10619.7 LOAD: AVG 0.119533 MAX 0.165417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.121 MB LDB: TIME 10619.7 LOAD: AVG 0.119533 MAX 0.165417 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 10619.7 LOAD: AVG 0.119533 MAX 0.165417 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10619.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10619.7 PRESSURE: 4057000 -0.633965 -33.5957 -98.0076 -33.5966 -242.725 142.685 -98.007 142.685 105.194 GPRESSURE: 4057000 8.30858 40.3864 -5.583 -57.8823 -204.254 143.545 -226.036 131.194 159.62 PRESSAVG: 4057000 40.0519 -9.14533 -0.530322 -9.14532 -26.4892 28.2968 -0.530301 28.2968 6.22898 GPRESSAVG: 4057000 40.0729 -9.58475 -0.467313 -8.98503 -26.3291 28.0235 -0.587246 28.4468 6.44708 TIMING: 4057000 CPU: 10618, 0.00257072/step Wall: 10618, 0.00257072/step, 4.24383 hours remaining, 206.523438 MB of memory in use. ENERGY: 4057000 617.3284 1960.6145 1825.4644 110.1747 -212824.3543 18074.8661 0.0000 0.0000 34425.6374 -155810.2687 298.0254 -190235.9061 -155714.5305 299.0375 -46.0550 -12.1087 561883.5724 6.5973 6.7303 PRESSURE: 4058000 256.394 191.812 1.86598 191.811 -228.68 144.006 1.86654 144.006 16.6829 GPRESSURE: 4058000 285.706 170.322 -72.5788 112.691 -179.767 114.211 6.01812 144.34 45.3348 PRESSAVG: 4058000 3.34667 -12.1095 -18.5964 -12.1095 -31.3483 33.9851 -18.5964 33.9851 20.6868 GPRESSAVG: 4058000 3.51624 -11.6894 -18.7895 -12.4937 -31.4534 33.9467 -18.6921 34.27 20.6997 TIMING: 4058000 CPU: 10620.6, 0.00256571/step Wall: 10620.6, 0.00256571/step, 4.23485 hours remaining, 206.832031 MB of memory in use. ENERGY: 4058000 662.6088 1865.7571 1811.7265 108.6859 -212939.1327 18252.9570 0.0000 0.0000 34596.7649 -155640.6325 299.5069 -190237.3974 -155545.1112 298.8891 14.7990 50.4248 563066.0498 -2.4383 -2.4125 PRESSURE: 4059000 -388.207 18.0653 -75.8783 18.0653 -50.4171 -131.075 -75.8791 -131.075 -36.7487 GPRESSURE: 4059000 -356.093 17.7063 -67.0397 34.858 -33.7326 -139.809 9.58838 -98.8689 11.5871 PRESSAVG: 4059000 -16.8823 17.1969 -25.9808 17.197 33.3124 14.6254 -25.9807 14.6255 -0.828203 GPRESSAVG: 4059000 -17.0041 17.2385 -26.0539 17.3189 33.283 14.7813 -26.1141 14.8226 -0.734637 TIMING: 4059000 CPU: 10623.1, 0.00256875/step Wall: 10623.1, 0.00256875/step, 4.23915 hours remaining, 206.832031 MB of memory in use. ENERGY: 4059000 673.0153 1844.5792 1834.3123 112.9400 -212803.7688 18155.4750 0.0000 0.0000 34637.9644 -155545.4825 299.8635 -190183.4470 -155456.6916 299.8536 -158.4575 -126.0796 563890.6914 5.2006 5.1814 PRESSURE: 4060000 -60.5599 -65.2603 170.314 -65.26 -179.83 144.382 170.312 144.383 239.818 GPRESSURE: 4060000 -29.9929 -6.90874 92.426 -64.9714 -103.473 75.0481 180.62 160.958 231.894 PRESSAVG: 4060000 -21.9617 0.212263 -4.5688 0.212238 2.25794 -12.0513 -4.5688 -12.0513 31.7877 GPRESSAVG: 4060000 -21.9583 -0.00541696 -4.86687 0.441066 2.36956 -11.8045 -3.92016 -12.4011 31.7184 TIMING: 4060000 CPU: 10625.7, 0.00256961/step Wall: 10625.7, 0.00256961/step, 4.23986 hours remaining, 206.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4060000 675.2147 1946.4506 1841.4338 119.9556 -212551.0627 17946.3694 0.0000 0.0000 34477.5933 -155544.0453 298.4752 -190021.6386 -155450.8453 299.6173 -0.1905 32.8094 562705.0828 4.0280 4.0432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4060000 WRITING COORDINATES TO RESTART FILE AT STEP 4060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10629.8 LDB: ============== END OF LOAD BALANCING =============== 10629.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10629.8 LDB: ============= START OF LOAD BALANCING ============== 10630 LDB: Largest compute 5796 load 0.022753 is 19.0% of average load 0.119574 LDB: Average compute 0.001364 is 1.1% of average load 0.119574 LDB: TIME 10630 LOAD: AVG 0.119574 MAX 0.169389 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.402 MB LDB: TIME 10630 LOAD: AVG 0.119574 MAX 0.169389 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.406 MB LDB: TIME 10630 LOAD: AVG 0.119574 MAX 0.169389 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.406 MB LDB: ============== END OF LOAD BALANCING =============== 10630 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10630 PRESSURE: 4061000 -57.0819 -40.6842 -23.9077 -40.6842 -18.184 -19.9727 -23.9073 -19.9737 225.53 GPRESSURE: 4061000 -40.6882 -60.8275 -64.7703 96.4995 68.6969 -65.0342 62.7804 1.43874 231.013 PRESSAVG: 4061000 13.034 4.82801 13.3067 4.82804 -35.5143 -14.669 13.3067 -14.669 33.928 GPRESSAVG: 4061000 13.0286 4.84687 13.6402 4.6075 -35.3979 -14.6638 12.7593 -14.4445 33.8667 TIMING: 4061000 CPU: 10628.3, 0.00261004/step Wall: 10628.3, 0.00261004/step, 4.30583 hours remaining, 206.976562 MB of memory in use. ENERGY: 4061000 598.7937 1895.0074 1849.1392 91.0255 -212909.8044 18160.4440 0.0000 0.0000 34556.7868 -155758.6078 299.1608 -190315.3946 -155666.9453 299.5358 50.0882 86.3406 562002.9051 3.8159 3.8325 PRESSURE: 4062000 -91.0506 70.347 -51.1242 70.3464 -103.556 -2.05141 -51.1232 -2.05251 -412.926 GPRESSURE: 4062000 -48.2281 42.4121 7.98021 102.337 -109.405 23.5254 -82.4615 -79.8375 -341.395 PRESSAVG: 4062000 -31.5599 40.1523 -5.52677 40.1523 15.5924 -29.1368 -5.5268 -29.1368 25.659 GPRESSAVG: 4062000 -31.6846 40.1578 -5.56434 40.0863 15.5726 -29.1178 -5.57705 -29.012 25.8891 TIMING: 4062000 CPU: 10630.9, 0.00256954/step Wall: 10630.9, 0.00256954/step, 4.23831 hours remaining, 206.976562 MB of memory in use. ENERGY: 4062000 650.7519 1801.6784 1842.9110 105.6447 -212417.5298 17794.3335 0.0000 0.0000 34299.3598 -155922.8503 296.9322 -190222.2102 -155828.6857 298.7805 -202.5110 -166.3428 562608.4388 3.2305 3.2591 PRESSURE: 4063000 -97.1629 -92.901 -7.37311 -92.9007 -137.904 -6.9547 -7.37236 -6.95475 -81.7777 GPRESSURE: 4063000 -120.077 -168.092 97.5136 -52.1736 -112.691 59.7285 -99.717 -78.9031 7.35072 PRESSAVG: 4063000 -11.0467 -13.6946 -33.0132 -13.6946 -1.76337 -30.5895 -33.0132 -30.5894 20.0612 GPRESSAVG: 4063000 -11.1225 -13.479 -32.9159 -13.8308 -1.63573 -30.6199 -32.7486 -30.5968 20.1539 TIMING: 4063000 CPU: 10633.5, 0.00256901/step Wall: 10633.5, 0.00256901/step, 4.23673 hours remaining, 206.976562 MB of memory in use. ENERGY: 4063000 634.7124 1880.6726 1838.6145 97.5575 -212916.9325 18159.3367 0.0000 0.0000 34639.0931 -155666.9458 299.8733 -190306.0389 -155573.2206 298.8658 -105.6150 -75.1389 564152.1273 2.4171 2.4652 PRESSURE: 4064000 24.3625 -16.7215 -121.624 -16.7224 -256.569 -1.40481 -121.623 -1.40446 -83.2668 GPRESSURE: 4064000 87.2817 -52.5743 -123.237 -65.0113 -234.004 30.3592 -69.832 -54.6582 -61.5825 PRESSAVG: 4064000 -15.2359 -25.8757 -12.3533 -25.8757 35.0175 12.67 -12.3533 12.6701 -24.4341 GPRESSAVG: 4064000 -15.1718 -25.9323 -12.6661 -25.8964 35.2155 12.6389 -12.6439 12.8782 -24.6578 TIMING: 4064000 CPU: 10636, 0.00256647/step Wall: 10636, 0.00256647/step, 4.23182 hours remaining, 206.976562 MB of memory in use. ENERGY: 4064000 650.8992 1931.4111 1818.4891 101.8412 -212963.6323 18142.3985 0.0000 0.0000 34498.7687 -155819.8245 298.6585 -190318.5933 -155728.8261 299.0774 -105.1578 -69.4349 561062.5842 -1.5508 -1.5380 LDB: ============= START OF LOAD BALANCING ============== 10640 LDB: ============== END OF LOAD BALANCING =============== 10640 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10640 LDB: ============= START OF LOAD BALANCING ============== 10640.3 LDB: Largest compute 5786 load 0.021760 is 18.2% of average load 0.119583 LDB: Average compute 0.001361 is 1.1% of average load 0.119583 LDB: TIME 10640.3 LOAD: AVG 0.119583 MAX 0.169653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.18 MB LDB: TIME 10640.3 LOAD: AVG 0.119583 MAX 0.169653 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.258 MB LDB: TIME 10640.3 LOAD: AVG 0.119583 MAX 0.169653 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.258 MB LDB: ============== END OF LOAD BALANCING =============== 10640.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10640.3 PRESSURE: 4065000 201.938 -48.3131 -209.492 -48.3115 10.3956 -31.5944 -209.493 -31.5933 -98.9887 GPRESSURE: 4065000 258.718 -126.786 -124.767 39.5508 83.1908 -96.2061 -209.282 52.8366 -121.918 PRESSAVG: 4065000 29.8104 -5.11492 10.5168 -5.1149 -39.2669 -31.3792 10.5168 -31.3792 14.2101 GPRESSAVG: 4065000 30.0968 -4.87608 10.2621 -5.68179 -39.3642 -31.4452 10.5502 -31.5936 14.3234 TIMING: 4065000 CPU: 10638.6, 0.00258214/step Wall: 10638.6, 0.00258214/step, 4.25695 hours remaining, 206.265625 MB of memory in use. ENERGY: 4065000 631.2836 1842.1930 1851.9038 124.9551 -213461.4979 18454.0837 0.0000 0.0000 34511.5249 -156045.5538 298.7689 -190557.0786 -155952.2769 298.8247 37.7818 73.3302 562372.9291 1.5846 1.6853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4065000 WRITING COORDINATES TO RESTART FILE AT STEP 4065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4066000 292.075 -26.5433 -93.3036 -26.5426 -24.3561 -126.031 -93.303 -126.031 184.176 GPRESSURE: 4066000 309.773 13.9091 -142.018 -92.6028 9.87819 -130.376 -58.508 -147.877 229.461 PRESSAVG: 4066000 9.03607 -6.95156 -26.5186 -6.95157 -23.0234 -3.89027 -26.5186 -3.89032 -2.44652 GPRESSAVG: 4066000 8.85705 -7.03017 -26.4436 -6.77537 -22.9384 -3.87336 -26.2056 -3.83297 -2.40963 TIMING: 4066000 CPU: 10641.2, 0.00260978/step Wall: 10641.2, 0.00260978/step, 4.30178 hours remaining, 206.265625 MB of memory in use. ENERGY: 4066000 646.6669 1890.6395 1814.0369 102.5391 -212972.9205 18311.4471 0.0000 0.0000 34603.6255 -155603.9654 299.5662 -190207.5909 -155504.5980 298.5439 150.6316 183.0374 561053.8793 -5.4779 -5.4970 PRESSURE: 4067000 -141.787 -117.646 -53.6101 -117.645 -33.1877 86.7758 -53.6098 86.7769 -174.744 GPRESSURE: 4067000 -104.389 -174.728 -107.782 -123.186 -4.06483 99.5531 -61.2882 129.586 -137.447 PRESSAVG: 4067000 -26.815 22.4532 -12.0679 22.4532 0.434972 -9.23732 -12.0678 -9.23733 16.6395 GPRESSAVG: 4067000 -26.6261 22.2551 -11.6161 22.8389 0.344353 -8.70112 -12.0482 -9.2302 16.6103 TIMING: 4067000 CPU: 10643.8, 0.00256384/step Wall: 10643.8, 0.00256384/step, 4.22535 hours remaining, 206.265625 MB of memory in use. ENERGY: 4067000 622.8914 1826.7078 1850.1064 104.1501 -212653.2139 17906.8833 0.0000 0.0000 34683.7051 -155658.7697 300.2595 -190342.4748 -155570.2919 299.9358 -116.5730 -81.9669 563177.1422 -3.2468 -3.2238 PRESSURE: 4068000 -202.878 131.885 -61.826 131.884 -175.784 11.5863 -61.8263 11.586 -160.854 GPRESSURE: 4068000 -174.202 170.398 -105.536 166.913 -131.349 68.1765 -26.3772 56.0913 -129.178 PRESSAVG: 4068000 -18.3175 28.532 -1.66347 28.532 3.13675 -6.56823 -1.66347 -6.56824 12.6809 GPRESSAVG: 4068000 -18.4992 28.6522 -1.68439 28.4737 3.07031 -7.16306 -1.85405 -6.22715 12.775 TIMING: 4068000 CPU: 10646.3, 0.00256665/step Wall: 10646.3, 0.00256665/step, 4.22927 hours remaining, 206.265625 MB of memory in use. ENERGY: 4068000 630.9629 1906.5359 1838.0474 91.8937 -212702.3355 17912.1630 0.0000 0.0000 34649.3360 -155673.3965 299.9620 -190322.7325 -155582.5247 299.3812 -179.8387 -144.9096 562756.3122 -0.8333 -0.8846 LDB: ============= START OF LOAD BALANCING ============== 10650.4 LDB: ============== END OF LOAD BALANCING =============== 10650.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10650.4 LDB: ============= START OF LOAD BALANCING ============== 10650.6 LDB: Largest compute 5796 load 0.021567 is 18.0% of average load 0.119561 LDB: Average compute 0.001360 is 1.1% of average load 0.119561 LDB: TIME 10650.6 LOAD: AVG 0.119561 MAX 0.169329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.48 MB LDB: TIME 10650.6 LOAD: AVG 0.119561 MAX 0.169329 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: TIME 10650.6 LOAD: AVG 0.119561 MAX 0.169329 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: ============== END OF LOAD BALANCING =============== 10650.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10650.6 PRESSURE: 4069000 36.1688 -20.8143 -74.5461 -20.8136 -6.34885 -44.7907 -74.5465 -44.7909 -49.2348 GPRESSURE: 4069000 31.2521 70.3615 -38.0681 -64.4382 61.8556 -17.2965 -2.86882 -58.3525 -13.7047 PRESSAVG: 4069000 -19.8635 -21.6715 17.182 -21.6714 23.6548 2.9774 17.182 2.9774 4.58141 GPRESSAVG: 4069000 -19.6158 -21.6206 17.3116 -21.7273 23.5811 2.65246 17.0776 2.96561 4.48569 TIMING: 4069000 CPU: 10648.9, 0.00257527/step Wall: 10648.9, 0.00257527/step, 4.24277 hours remaining, 206.886719 MB of memory in use. ENERGY: 4069000 628.4643 1837.3374 1826.3766 100.0502 -212825.8811 18226.2156 0.0000 0.0000 34835.3789 -155372.0580 301.5726 -190207.4369 -155271.7698 299.7717 -6.4716 26.4676 562076.7047 2.7909 2.8170 PRESSURE: 4070000 -189.998 50.0411 -32.208 50.0405 -169.34 83.2149 -32.2079 83.2129 27.8289 GPRESSURE: 4070000 -156.771 8.79465 -30.9998 88.2966 -195.938 48.4169 -20.4308 124.517 109.347 PRESSAVG: 4070000 47.1658 -7.86954 -1.08764 -7.86952 -13.9309 14.5425 -1.08766 14.5425 -32.4653 GPRESSAVG: 4070000 46.8911 -8.10538 -1.06117 -7.56574 -14.1928 14.6363 -1.18137 14.7669 -31.9273 TIMING: 4070000 CPU: 10651.5, 0.00256453/step Wall: 10651.5, 0.00256453/step, 4.22436 hours remaining, 206.957031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4070000 604.3035 1866.4744 1836.5730 108.3150 -212555.8532 17802.4905 0.0000 0.0000 34805.8079 -155531.8889 301.3166 -190337.6968 -155439.1733 299.6995 -110.5032 -81.1205 561820.7076 0.2566 0.2570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4070000 WRITING COORDINATES TO RESTART FILE AT STEP 4070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4071000 -236.35 -121.309 -81.5758 -121.309 -24.1102 79.5398 -81.577 79.5386 -82.6799 GPRESSURE: 4071000 -207.972 -25.1792 -69.475 -191.961 -43.1332 79.3864 -43.3391 58.0924 3.78497 PRESSAVG: 4071000 40.7373 -7.79971 -3.46607 -7.79972 0.976853 -18.1671 -3.46611 -18.167 -40.2158 GPRESSAVG: 4071000 40.9369 -7.75333 -3.6549 -7.72886 1.14562 -17.9268 -3.25739 -18.3613 -40.2819 TIMING: 4071000 CPU: 10654.2, 0.00267334/step Wall: 10654.2, 0.00267334/step, 4.40285 hours remaining, 207.160156 MB of memory in use. ENERGY: 4071000 671.1849 1883.1994 1818.3902 106.1988 -212427.5047 17822.5895 0.0000 0.0000 34844.0370 -155281.9049 301.6475 -190125.9418 -155194.9800 300.0461 -114.3800 -82.4402 561255.6645 0.4995 0.6002 PRESSURE: 4072000 -44.5916 143.441 -16.3255 143.442 199.623 25.5022 -16.3249 25.5015 66.2034 GPRESSURE: 4072000 -49.1175 133.512 -28.1242 156.359 315.019 8.65188 24.932 50.5686 56.7809 PRESSAVG: 4072000 -26.5301 21.2282 11.8202 21.2282 33.4815 -8.07747 11.8201 -8.07749 3.36667 GPRESSAVG: 4072000 -26.4658 21.3491 11.8616 20.9175 33.6228 -8.2603 11.6293 -8.03599 3.24068 TIMING: 4072000 CPU: 10656.7, 0.00255134/step Wall: 10656.7, 0.00255134/step, 4.20121 hours remaining, 207.160156 MB of memory in use. ENERGY: 4072000 618.2542 1845.7192 1850.1778 112.1273 -212837.4917 18208.9084 0.0000 0.0000 34730.4451 -155471.8597 300.6641 -190202.3048 -155382.3548 299.8474 73.7451 107.5609 560953.9698 3.4393 3.4659 LDB: ============= START OF LOAD BALANCING ============== 10660.7 LDB: ============== END OF LOAD BALANCING =============== 10660.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10660.7 LDB: ============= START OF LOAD BALANCING ============== 10661 LDB: Largest compute 5796 load 0.021546 is 18.0% of average load 0.119576 LDB: Average compute 0.001364 is 1.1% of average load 0.119576 LDB: TIME 10661 LOAD: AVG 0.119576 MAX 0.168729 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.508 MB LDB: TIME 10661 LOAD: AVG 0.119576 MAX 0.168729 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.512 MB LDB: TIME 10661 LOAD: AVG 0.119576 MAX 0.168729 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10661 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10661 PRESSURE: 4073000 -126.505 -73.65 -9.94024 -73.6505 -218.585 -54.4464 -9.94044 -54.4467 -289.055 GPRESSURE: 4073000 -97.2094 -64.6474 -50.0667 32.3757 -200.741 -49.9181 8.11397 -158.666 -248.774 PRESSAVG: 4073000 -18.1821 -23.1369 -30.4856 -23.1369 20.8398 -30.5578 -30.4856 -30.5579 1.6143 GPRESSAVG: 4073000 -17.927 -23.3048 -30.5577 -22.8524 20.6512 -30.9072 -30.5587 -30.8204 1.71072 TIMING: 4073000 CPU: 10659.3, 0.00258097/step Wall: 10659.3, 0.00258097/step, 4.24927 hours remaining, 205.539062 MB of memory in use. ENERGY: 4073000 637.4046 1846.7837 1853.9809 101.0068 -212975.1399 18044.8628 0.0000 0.0000 34346.1375 -156144.9637 297.3372 -190491.1012 -156041.5221 298.9412 -211.3816 -182.2416 562785.0242 1.4240 1.4783 PRESSURE: 4074000 -108.395 7.1863 41.6228 7.18704 -19.7811 44.0138 41.6228 44.0128 73.5679 GPRESSURE: 4074000 -59.8343 34.2411 63.6935 -10.6153 17.0365 135.643 32.1486 17.0219 89.4701 PRESSAVG: 4074000 23.4859 29.6411 4.79976 29.6411 -0.982002 0.545899 4.79975 0.545856 -27.5252 GPRESSAVG: 4074000 23.3661 30.0036 4.83689 29.8114 -0.934568 0.767376 4.68215 0.891612 -27.4911 TIMING: 4074000 CPU: 10661.9, 0.00256811/step Wall: 10661.9, 0.00256811/step, 4.2274 hours remaining, 205.609375 MB of memory in use. ENERGY: 4074000 644.9974 1840.3768 1864.0229 119.0593 -213041.5101 18319.8130 0.0000 0.0000 34317.2898 -155935.9508 297.0874 -190253.2406 -155847.2281 298.5290 -18.2028 15.5574 563495.7207 -1.6738 -1.6865 PRESSURE: 4075000 297.433 -122.03 40.8482 -122.03 156.508 -179.066 40.8483 -179.066 19.9184 GPRESSURE: 4075000 274.847 -45.9165 62.7767 -91.1911 266.624 -128.827 22.6973 -178.909 29.9725 PRESSAVG: 4075000 10.8513 22.7999 -5.64231 22.7999 -10.0165 -0.173553 -5.64225 -0.173564 9.53011 GPRESSAVG: 4075000 10.8714 22.4513 -5.21217 22.5601 -10.0976 -0.0652687 -5.91079 -0.460421 9.34955 TIMING: 4075000 CPU: 10664.4, 0.00256925/step Wall: 10664.4, 0.00256925/step, 4.22856 hours remaining, 205.609375 MB of memory in use. ENERGY: 4075000 630.9577 1800.5215 1809.2278 104.7932 -213412.4251 18508.0267 0.0000 0.0000 34355.5249 -156203.3733 297.4184 -190558.8982 -156115.8165 297.9222 157.9531 190.4809 561867.6029 3.4550 3.3744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4075000 WRITING COORDINATES TO RESTART FILE AT STEP 4075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4076000 -220.165 32.3951 -37.7593 32.3942 7.85715 122.244 -37.7592 122.244 88.9462 GPRESSURE: 4076000 -191.132 60.8172 -8.94816 51.5203 -14.5611 96.0357 -73.2689 110.764 168.18 PRESSAVG: 4076000 11.1208 -12.3044 -2.73069 -12.3044 -39.238 31.35 -2.73071 31.35 25.7551 GPRESSAVG: 4076000 10.9713 -12.2531 -3.52222 -11.3848 -39.1486 31.2933 -2.1513 31.4565 25.748 TIMING: 4076000 CPU: 10667, 0.00261113/step Wall: 10667, 0.00261113/step, 4.29676 hours remaining, 205.609375 MB of memory in use. ENERGY: 4076000 618.7730 1876.8758 1829.9304 103.6228 -212986.4689 18100.6599 0.0000 0.0000 34715.7573 -155740.8497 300.5370 -190456.6070 -155641.6084 298.0270 -41.1205 -12.5042 560236.8184 -0.7873 -0.8098 LDB: ============= START OF LOAD BALANCING ============== 10671.1 LDB: ============== END OF LOAD BALANCING =============== 10671.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10671.1 LDB: ============= START OF LOAD BALANCING ============== 10671.3 LDB: Largest compute 5774 load 0.022394 is 18.7% of average load 0.119626 LDB: Average compute 0.001368 is 1.1% of average load 0.119626 LDB: TIME 10671.3 LOAD: AVG 0.119626 MAX 0.171073 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.738 MB LDB: TIME 10671.3 LOAD: AVG 0.119626 MAX 0.171073 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.758 MB LDB: TIME 10671.3 LOAD: AVG 0.119626 MAX 0.171073 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.758 MB LDB: ============== END OF LOAD BALANCING =============== 10671.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10671.3 PRESSURE: 4077000 -74.4467 19.7953 -97.7212 19.7946 -131.123 146.58 -97.7219 146.579 121.118 GPRESSURE: 4077000 -24.4032 29.7009 -109.403 36.5962 -138.186 114.696 -139.485 87.7862 173.961 PRESSAVG: 4077000 -5.8848 -19.1241 -16.4932 -19.1241 12.3778 15.8091 -16.4932 15.8091 -7.66141 GPRESSAVG: 4077000 -5.90023 -18.6499 -16.2153 -20.0321 12.5647 15.2994 -16.5201 16.1721 -7.5907 TIMING: 4077000 CPU: 10669.6, 0.00258183/step Wall: 10669.6, 0.00258183/step, 4.24782 hours remaining, 206.824219 MB of memory in use. ENERGY: 4077000 646.7377 1873.9470 1852.2468 113.9106 -212734.7727 18123.1133 0.0000 0.0000 34707.0361 -155417.7810 300.4615 -190124.8171 -155323.0872 299.3304 -28.1504 3.7906 563460.7718 -0.3895 -0.3087 PRESSURE: 4078000 -202.388 -74.0721 -43.4667 -74.0727 -240.758 81.3054 -43.468 81.3052 87.1515 GPRESSURE: 4078000 -147.997 -67.4009 -13.5852 55.4548 -209.845 57.2915 -69.6899 -0.934958 96.8295 PRESSAVG: 4078000 10.4162 -15.6429 8.47475 -15.6429 -6.61548 -13.2442 8.47474 -13.2442 9.59705 GPRESSAVG: 4078000 10.7004 -16.03 8.63052 -15.6837 -6.69968 -13.0441 8.69779 -13.5218 9.58201 TIMING: 4078000 CPU: 10672.2, 0.00256612/step Wall: 10672.2, 0.00256612/step, 4.22127 hours remaining, 207.066406 MB of memory in use. ENERGY: 4078000 635.9834 1847.9107 1864.0661 113.6988 -212436.2915 17903.9269 0.0000 0.0000 34650.3777 -155420.3279 299.9710 -190070.7056 -155324.4898 300.3834 -118.6647 -87.0040 563113.6852 4.4659 4.5276 PRESSURE: 4079000 206.669 76.225 -12.095 76.2245 72.4681 -37.9774 -12.0954 -37.9777 41.8689 GPRESSURE: 4079000 227.239 96.0177 -49.7535 98.2422 124.771 -23.06 7.77255 20.1999 76.9139 PRESSAVG: 4079000 -10.4464 25.683 5.4753 25.683 -7.11413 -21.7337 5.47526 -21.7337 10.6714 GPRESSAVG: 4079000 -10.5561 25.5312 5.18839 25.8857 -7.11023 -21.4447 5.79736 -21.9848 10.7248 TIMING: 4079000 CPU: 10674.8, 0.00256419/step Wall: 10674.8, 0.00256419/step, 4.21739 hours remaining, 207.066406 MB of memory in use. ENERGY: 4079000 594.7027 1859.0733 1836.7531 100.5923 -213244.3347 18426.4466 0.0000 0.0000 34437.8594 -155988.9073 298.1312 -190426.7667 -155893.3515 299.3984 107.0020 142.9744 561956.5477 -2.2964 -2.3138 PRESSURE: 4080000 -200.087 120.236 -62.1219 120.236 -332.367 -79.5716 -62.1225 -79.5729 -20.6319 GPRESSURE: 4080000 -179.035 125.179 -115.27 125.69 -271.187 -96.4847 -2.64474 -70.9882 -4.80154 PRESSAVG: 4080000 18.3668 -18.534 -11.3127 -18.5339 -6.52721 1.25888 -11.3127 1.25889 -17.9249 GPRESSAVG: 4080000 18.2746 -18.1808 -10.9377 -18.4368 -6.31076 1.34596 -11.6638 1.13608 -17.6609 TIMING: 4080000 CPU: 10677.3, 0.00256854/step Wall: 10677.3, 0.00256854/step, 4.22383 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4080000 635.4152 1834.8887 1839.3187 106.3487 -212327.6932 17725.1560 0.0000 0.0000 34516.7935 -155669.7723 298.8145 -190186.5658 -155570.5519 299.0744 -184.3620 -151.6744 562465.3741 -2.0284 -1.8990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4080000 WRITING COORDINATES TO RESTART FILE AT STEP 4080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10681.4 LDB: ============== END OF LOAD BALANCING =============== 10681.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10681.4 LDB: ============= START OF LOAD BALANCING ============== 10681.6 LDB: Largest compute 5774 load 0.022839 is 19.1% of average load 0.119579 LDB: Average compute 0.001365 is 1.1% of average load 0.119579 LDB: TIME 10681.6 LOAD: AVG 0.119579 MAX 0.168837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.734 MB LDB: TIME 10681.6 LOAD: AVG 0.119579 MAX 0.168837 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.938 MB LDB: TIME 10681.6 LOAD: AVG 0.119579 MAX 0.168837 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10681.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10681.6 PRESSURE: 4081000 197.699 -2.92907 82.0092 -2.92813 27.4938 -55.9882 82.0089 -55.9887 -63.7478 GPRESSURE: 4081000 205.516 28.3196 145.767 -1.97359 72.11 -54.405 34.4814 -56.0844 -22.0921 PRESSAVG: 4081000 -9.90376 4.99999 5.40823 5.00003 -7.5898 21.5139 5.40821 21.5139 0.289468 GPRESSAVG: 4081000 -9.93665 4.66754 5.10765 5.01575 -7.66947 21.2335 5.71292 21.8207 0.373207 TIMING: 4081000 CPU: 10679.9, 0.00260547/step Wall: 10679.9, 0.00260547/step, 4.28383 hours remaining, 204.199219 MB of memory in use. ENERGY: 4081000 609.1012 1857.2707 1825.9451 105.4580 -212950.6338 18273.8395 0.0000 0.0000 34486.0434 -155792.9758 298.5483 -190279.0192 -155700.5825 298.7646 53.8151 85.1780 563805.1491 -5.7347 -5.7443 PRESSURE: 4082000 -278.352 2.99835 59.999 2.99776 37.5506 14.98 59.9988 14.9797 91.0532 GPRESSURE: 4082000 -222.333 12.2238 23.2595 -3.40159 105.905 36.337 140.656 39.4431 78.0902 PRESSAVG: 4082000 -11.1909 5.06926 13.8851 5.06928 31.8057 5.97785 13.8851 5.97783 -21.8318 GPRESSAVG: 4082000 -11.1625 5.06179 14.1559 4.90204 31.8204 6.31214 13.6098 5.95746 -21.8924 TIMING: 4082000 CPU: 10682.5, 0.00257368/step Wall: 10682.5, 0.00257368/step, 4.23085 hours remaining, 204.199219 MB of memory in use. ENERGY: 4082000 634.4121 1889.1052 1851.0255 104.8066 -212818.0072 17976.4731 0.0000 0.0000 34608.9746 -155753.2101 299.6126 -190362.1847 -155665.9873 298.4880 -49.9162 -12.7794 560575.3668 -0.4057 -0.4115 PRESSURE: 4083000 93.178 -79.1318 -35.9203 -79.1322 93.117 14.4075 -35.9206 14.4085 87.9827 GPRESSURE: 4083000 92.4248 -138.475 -25.683 14.9378 134.724 117.926 28.7142 -65.4907 139.11 PRESSAVG: 4083000 -16.8092 9.81536 14.9165 9.81533 15.3652 -12.3346 14.9165 -12.3345 11.0376 GPRESSAVG: 4083000 -16.9992 9.96867 14.8857 10.1779 15.5087 -12.1956 14.623 -12.371 10.9913 TIMING: 4083000 CPU: 10685.1, 0.00256854/step Wall: 10685.1, 0.00256854/step, 4.22169 hours remaining, 204.199219 MB of memory in use. ENERGY: 4083000 660.6203 1882.8999 1805.3535 106.9096 -213043.3879 18376.0528 0.0000 0.0000 34549.5984 -155661.9534 299.0985 -190211.5518 -155570.1063 299.3181 91.4259 122.0865 562463.4471 3.1979 3.1669 PRESSURE: 4084000 -194.628 46.3296 64.8505 46.3288 -138.897 2.31154 64.8501 2.31258 15.3383 GPRESSURE: 4084000 -128.85 -1.80459 91.6383 67.0409 -131.018 -14.8307 101.069 16.0295 39.9963 PRESSAVG: 4084000 7.77826 19.279 -23.5586 19.279 18.8157 -7.43515 -23.5586 -7.43517 -0.154392 GPRESSAVG: 4084000 7.6839 19.1111 -23.0843 18.8871 18.6976 -7.81434 -24.3162 -7.42607 -0.191114 TIMING: 4084000 CPU: 10687.6, 0.00257308/step Wall: 10687.6, 0.00257308/step, 4.22843 hours remaining, 204.199219 MB of memory in use. ENERGY: 4084000 640.8336 1908.2091 1834.9847 105.6207 -212670.8077 17816.7791 0.0000 0.0000 34656.5856 -155707.7948 300.0247 -190364.3804 -155608.5536 299.3860 -106.0622 -73.2905 560840.4158 8.8132 8.7301 LDB: ============= START OF LOAD BALANCING ============== 10691.7 LDB: ============== END OF LOAD BALANCING =============== 10691.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10691.7 LDB: ============= START OF LOAD BALANCING ============== 10691.9 LDB: Largest compute 5774 load 0.022142 is 18.5% of average load 0.119567 LDB: Average compute 0.001363 is 1.1% of average load 0.119567 LDB: TIME 10691.9 LOAD: AVG 0.119567 MAX 0.167875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 10691.9 LOAD: AVG 0.119567 MAX 0.167875 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.707 MB LDB: TIME 10691.9 LOAD: AVG 0.119567 MAX 0.167875 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.707 MB LDB: ============== END OF LOAD BALANCING =============== 10691.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10691.9 PRESSURE: 4085000 -412.697 17.786 98.2714 17.7858 -99.7443 61.9909 98.2717 61.9912 -166.772 GPRESSURE: 4085000 -377.917 -6.78774 80.1452 -10.7837 -52.8506 198.347 84.3969 77.0537 -143.306 PRESSAVG: 4085000 -4.51229 2.70033 -13.3549 2.70031 11.0609 3.84993 -13.3549 3.84999 -2.49823 GPRESSAVG: 4085000 -4.44166 2.5321 -13.987 2.90232 10.915 3.59298 -12.5328 4.05254 -2.58962 TIMING: 4085000 CPU: 10690.2, 0.00258017/step Wall: 10690.2, 0.00258017/step, 4.23937 hours remaining, 206.007812 MB of memory in use. ENERGY: 4085000 641.9979 1810.4542 1842.3068 105.6567 -212634.5849 17840.3210 0.0000 0.0000 34648.7967 -155745.0516 299.9573 -190393.8483 -155646.6763 299.1686 -226.4043 -191.3578 561597.1270 1.3501 1.2946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4085000 WRITING COORDINATES TO RESTART FILE AT STEP 4085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4086000 42.2679 125.191 -221.692 125.192 94.6983 36.8487 -221.692 36.8489 -10.8338 GPRESSURE: 4086000 86.2735 153.458 -184.826 115.677 131.6 23.4288 -179.77 -39.769 -3.57739 PRESSAVG: 4086000 46.7576 -4.62916 -6.35019 -4.62918 -31.6128 -1.23849 -6.35022 -1.23852 -6.75766 GPRESSAVG: 4086000 46.8021 -4.33886 -6.50746 -4.62244 -31.5001 -0.774192 -6.49046 -1.76806 -6.75899 TIMING: 4086000 CPU: 10692.8, 0.00260405/step Wall: 10692.8, 0.00260405/step, 4.27788 hours remaining, 206.117188 MB of memory in use. ENERGY: 4086000 616.8917 1832.8304 1828.4546 119.3274 -212815.1055 18104.2523 0.0000 0.0000 34432.8767 -155880.4724 298.0881 -190313.3491 -155782.9491 298.7980 42.0442 71.4320 561133.0624 2.7957 2.8477 PRESSURE: 4087000 9.33666 -65.3444 128.338 -65.3448 -57.1936 41.1134 128.338 41.114 -350.225 GPRESSURE: 4087000 61.092 -4.12869 102.638 -45.9649 -38.6435 72.7189 121.898 -2.82985 -324.259 PRESSAVG: 4087000 3.30993 -6.31694 4.32649 -6.31688 3.66206 3.22281 4.32653 3.22289 6.89581 GPRESSAVG: 4087000 3.47279 -6.50843 4.22194 -5.90517 3.54406 2.65624 4.24219 3.62617 6.92107 TIMING: 4087000 CPU: 10695.4, 0.0025659/step Wall: 10695.4, 0.0025659/step, 4.21449 hours remaining, 206.117188 MB of memory in use. ENERGY: 4087000 629.2774 1899.4542 1842.6327 112.4026 -212547.1423 17825.4542 0.0000 0.0000 34531.2305 -155706.6906 298.9395 -190237.9211 -155610.5670 299.0762 -132.6941 -100.6036 561800.9341 4.6226 4.6460 PRESSURE: 4088000 -181.364 121.122 -46.4131 121.123 -338.71 50.6151 -46.412 50.6138 46.5114 GPRESSURE: 4088000 -130.455 -38.6469 -27.8066 258.316 -290.701 -55.9789 -63.9135 88.1722 39.0647 PRESSAVG: 4088000 14.6917 -13.5042 11.3568 -13.5042 14.7052 -18.7013 11.3568 -18.7013 -26.5991 GPRESSAVG: 4088000 14.5082 -13.7746 11.5785 -13.5675 15.0817 -18.2473 11.4901 -18.7859 -26.5909 TIMING: 4088000 CPU: 10698, 0.00256686/step Wall: 10698, 0.00256686/step, 4.21535 hours remaining, 206.117188 MB of memory in use. ENERGY: 4088000 641.9865 1945.9097 1851.2996 112.1477 -212710.1142 17955.4541 0.0000 0.0000 34631.7987 -155571.5179 299.8101 -190203.3166 -155474.4364 299.5928 -157.8541 -127.3637 562191.1844 0.9326 0.9997 LDB: ============= START OF LOAD BALANCING ============== 10702 LDB: ============== END OF LOAD BALANCING =============== 10702 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10702 LDB: ============= START OF LOAD BALANCING ============== 10702.2 LDB: Largest compute 5796 load 0.021883 is 18.3% of average load 0.119634 LDB: Average compute 0.001360 is 1.1% of average load 0.119634 LDB: TIME 10702.2 LOAD: AVG 0.119634 MAX 0.171513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.629 MB LDB: TIME 10702.2 LOAD: AVG 0.119634 MAX 0.171513 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.875 MB LDB: TIME 10702.2 LOAD: AVG 0.119634 MAX 0.171513 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10702.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10702.2 PRESSURE: 4089000 -5.67592 62.4424 -103.419 62.4422 206.151 88.3911 -103.419 88.3906 227.441 GPRESSURE: 4089000 32.4525 148.582 -179.795 46.8962 242.137 109.959 -108.498 106.889 248.004 PRESSAVG: 4089000 5.91713 8.02044 33.7362 8.02048 -19.2877 33.7461 33.7362 33.7462 28.9083 GPRESSAVG: 4089000 5.93711 8.31571 33.469 7.79583 -19.3944 33.4836 33.7388 34.0891 28.9386 TIMING: 4089000 CPU: 10700.5, 0.00257998/step Wall: 10700.5, 0.00257998/step, 4.23619 hours remaining, 206.457031 MB of memory in use. ENERGY: 4089000 655.0862 1872.4785 1868.6006 111.4829 -213344.5432 18540.3101 0.0000 0.0000 34700.9571 -155595.6277 300.4089 -190296.5848 -155507.3993 299.7962 142.6389 174.1979 561656.1429 5.1792 5.1604 PRESSURE: 4090000 -20.9592 -38.5273 86.996 -38.5275 72.8143 -59.5333 86.9962 -59.534 136.466 GPRESSURE: 4090000 4.7388 -50.9175 112.083 -44.0794 116.832 32.2263 -26.8142 36.3379 159.717 PRESSAVG: 4090000 28.8798 39.7463 -3.28654 39.7463 -0.45083 45.9235 -3.28654 45.9235 -24.7911 GPRESSAVG: 4090000 29.0835 39.6753 -3.1777 39.7905 -0.559973 46.3812 -3.42693 45.5723 -24.729 TIMING: 4090000 CPU: 10703.1, 0.00256674/step Wall: 10703.1, 0.00256674/step, 4.21373 hours remaining, 206.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4090000 616.0821 1901.7260 1827.4608 96.4794 -212929.6587 18338.1405 0.0000 0.0000 34684.6878 -155465.0821 300.2680 -190149.7699 -155366.0027 299.7890 62.7736 93.7628 563409.0582 1.2126 1.2649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4090000 WRITING COORDINATES TO RESTART FILE AT STEP 4090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4091000 -275.099 -119.124 -74.6735 -119.124 108.171 -82.4783 -74.6741 -82.4777 -122.236 GPRESSURE: 4091000 -244.035 -106.328 -58.8759 -191.969 78.2122 -132.263 -71.5027 -65.4072 -38.5826 PRESSAVG: 4091000 -7.71512 22.9317 -7.37046 22.9317 43.0956 -11.3615 -7.37049 -11.3614 -55.2371 GPRESSAVG: 4091000 -7.91524 22.7041 -7.49241 23.2315 43.3096 -11.6242 -7.33036 -11.3567 -55.0845 TIMING: 4091000 CPU: 10705.7, 0.00259818/step Wall: 10705.7, 0.00259818/step, 4.26462 hours remaining, 206.660156 MB of memory in use. ENERGY: 4091000 659.8570 1939.9367 1856.5337 118.1657 -212906.6458 18111.2683 0.0000 0.0000 34512.2597 -155708.6245 298.7753 -190220.8843 -155606.3672 299.3817 -96.3881 -68.1350 562616.1047 -6.6189 -6.5634 PRESSURE: 4092000 -219.052 63.8212 167.722 63.8225 -213.764 -82.5191 167.722 -82.5186 -101.398 GPRESSURE: 4092000 -186.518 65.8551 147.154 72.4346 -192.563 -54.4797 103.137 -79.9782 -50.1797 PRESSAVG: 4092000 -3.76134 0.235525 14.5426 0.23555 -24.8256 -16.7502 14.5426 -16.7502 23.1204 GPRESSAVG: 4092000 -3.6185 0.040806 14.4789 0.291745 -25.0874 -16.8069 14.3936 -16.46 22.921 TIMING: 4092000 CPU: 10708.3, 0.00256852/step Wall: 10708.3, 0.00256852/step, 4.21523 hours remaining, 206.660156 MB of memory in use. ENERGY: 4092000 629.4774 1850.6262 1865.1922 116.9031 -212134.8606 17826.5653 0.0000 0.0000 34403.6763 -155442.4201 297.8353 -189846.0964 -155351.4763 299.7592 -178.0717 -143.0867 565134.8785 -1.8222 -1.9283 LDB: ============= START OF LOAD BALANCING ============== 10712.3 LDB: ============== END OF LOAD BALANCING =============== 10712.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10712.3 LDB: ============= START OF LOAD BALANCING ============== 10712.6 LDB: Largest compute 5786 load 0.022195 is 18.6% of average load 0.119614 LDB: Average compute 0.001350 is 1.1% of average load 0.119614 LDB: TIME 10712.6 LOAD: AVG 0.119614 MAX 0.171365 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.656 MB LDB: TIME 10712.6 LOAD: AVG 0.119614 MAX 0.171365 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: TIME 10712.6 LOAD: AVG 0.119614 MAX 0.171365 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: ============== END OF LOAD BALANCING =============== 10712.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10712.6 PRESSURE: 4093000 -284.035 294.325 66.6083 294.326 15.5622 124.34 66.6075 124.34 -78.9305 GPRESSURE: 4093000 -269.26 323.524 136.036 274.444 85.3194 91.2926 67.1693 122.737 -48.9928 PRESSAVG: 4093000 16.8493 28.8427 -4.5763 28.8427 5.05414 -1.03119 -4.57629 -1.03116 4.91464 GPRESSAVG: 4093000 16.8817 29.4763 -4.21119 28.697 5.00648 -0.933187 -4.69065 -1.54109 4.97105 TIMING: 4093000 CPU: 10710.9, 0.00258534/step Wall: 10710.9, 0.00258534/step, 4.24211 hours remaining, 206.359375 MB of memory in use. ENERGY: 4093000 673.3119 1946.6101 1839.1887 106.5889 -212693.6284 17982.6191 0.0000 0.0000 34599.3239 -155545.9857 299.5290 -190145.3096 -155457.0522 300.1100 -115.8011 -77.6443 562355.5830 8.9394 8.9531 PRESSURE: 4094000 -63.0046 -25.7071 29.9823 -25.7067 -18.3119 -57.9712 29.9819 -57.971 97.8682 GPRESSURE: 4094000 -27.5532 -12.5143 -5.92262 34.5442 -21.1157 -95.1896 34.0021 -65.4854 176.386 PRESSAVG: 4094000 10.8561 -12.443 13.1019 -12.443 -3.93828 -13.6366 13.1019 -13.6366 10.8724 GPRESSAVG: 4094000 10.9084 -12.3195 13.1659 -12.5963 -3.8859 -13.8545 12.8172 -12.9943 10.7268 TIMING: 4094000 CPU: 10713.4, 0.0025671/step Wall: 10713.4, 0.0025671/step, 4.21146 hours remaining, 206.359375 MB of memory in use. ENERGY: 4094000 632.1007 1968.3227 1860.5440 102.7360 -212925.4981 18151.0242 0.0000 0.0000 34600.9535 -155609.8170 299.5431 -190210.7705 -155515.0171 299.2909 5.5172 42.5722 562976.7319 5.9301 5.9164 PRESSURE: 4095000 -71.0541 -19.5389 196.409 -19.5397 -98.3702 -46.747 196.409 -46.7474 -32.2791 GPRESSURE: 4095000 -28.035 -31.7131 210.617 19.197 -85.6395 -142.176 180.975 -37.8023 14.8876 PRESSAVG: 4095000 -9.91052 -0.150845 -32.3498 -0.150865 -21.9539 8.18899 -32.3498 8.18896 39.5363 GPRESSAVG: 4095000 -9.77645 -0.135451 -32.5894 -0.123416 -22.2837 8.6666 -32.3607 7.86891 39.7037 TIMING: 4095000 CPU: 10716, 0.00256307/step Wall: 10716, 0.00256307/step, 4.20415 hours remaining, 206.359375 MB of memory in use. ENERGY: 4095000 644.7047 1860.4688 1838.7352 104.6413 -212543.0135 17938.9322 0.0000 0.0000 34549.5397 -155605.9916 299.0980 -190155.5313 -155507.8530 299.4075 -67.2345 -32.9290 561229.7460 2.5573 2.5479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4095000 WRITING COORDINATES TO RESTART FILE AT STEP 4095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4096000 151.484 2.98234 134.896 2.98088 -82.3042 -56.8171 134.896 -56.817 108.43 GPRESSURE: 4096000 147.518 20.1126 38.8355 -17.113 4.88759 -111.632 160.214 -93.0399 130.651 PRESSAVG: 4096000 -5.68619 7.67898 22.0323 7.67899 -3.71508 22.4852 22.0323 22.4853 18.9964 GPRESSAVG: 4096000 -5.70896 7.29853 22.0875 7.79791 -3.35036 22.1551 22.0738 22.6661 18.9942 TIMING: 4096000 CPU: 10718.6, 0.00258043/step Wall: 10718.6, 0.00258043/step, 4.2319 hours remaining, 206.359375 MB of memory in use. ENERGY: 4096000 630.6195 1955.8582 1857.5555 117.4753 -212902.9909 18198.5721 0.0000 0.0000 34519.5505 -155623.3598 298.8384 -190142.9103 -155534.2372 299.2456 59.2035 94.3522 563307.9002 3.1984 3.3116 LDB: ============= START OF LOAD BALANCING ============== 10722.6 LDB: ============== END OF LOAD BALANCING =============== 10722.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10722.6 LDB: ============= START OF LOAD BALANCING ============== 10722.8 LDB: Largest compute 5796 load 0.021613 is 18.1% of average load 0.119561 LDB: Average compute 0.001357 is 1.1% of average load 0.119561 LDB: TIME 10722.9 LOAD: AVG 0.119561 MAX 0.171299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.941 MB LDB: TIME 10722.9 LOAD: AVG 0.119561 MAX 0.171299 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.012 MB LDB: TIME 10722.9 LOAD: AVG 0.119561 MAX 0.171299 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.012 MB LDB: ============== END OF LOAD BALANCING =============== 10722.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10722.9 PRESSURE: 4097000 -158.894 -117.451 -92.6828 -117.452 -241.245 -62.9228 -92.6823 -62.9241 -201.515 GPRESSURE: 4097000 -121.468 -163.571 -131.618 -200.299 -245.383 -54.8302 -77.823 -49.591 -136.053 PRESSAVG: 4097000 -40.3781 1.79099 13.3897 1.79097 24.0976 16.5231 13.3897 16.5232 18.2242 GPRESSAVG: 4097000 -40.6134 1.63666 13.7305 1.50052 24.1108 16.4522 12.8945 16.5774 18.3804 TIMING: 4097000 CPU: 10721.1, 0.00258188/step Wall: 10721.1, 0.00258188/step, 4.23356 hours remaining, 207.289062 MB of memory in use. ENERGY: 4097000 618.8521 1897.1073 1833.7141 93.3293 -212474.1258 17735.5306 0.0000 0.0000 34501.6782 -155793.9141 298.6837 -190295.5923 -155698.2045 299.3833 -200.5514 -167.6345 561451.8393 0.6479 0.6259 PRESSURE: 4098000 45.1305 13.5265 -115.081 13.5259 -40.012 -25.6572 -115.08 -25.656 -330.96 GPRESSURE: 4098000 109.578 28.9076 -52.128 62.3653 -45.889 -29.8633 -183.565 -85.966 -299.741 PRESSAVG: 4098000 -5.89509 -1.05749 -9.08274 -1.05749 -15.798 -4.87514 -9.08272 -4.87513 39.6501 GPRESSAVG: 4098000 -5.73351 -0.856256 -9.64147 -0.571867 -16.178 -4.69638 -8.63281 -5.45476 39.397 TIMING: 4098000 CPU: 10723.7, 0.00256612/step Wall: 10723.7, 0.00256612/step, 4.207 hours remaining, 207.289062 MB of memory in use. ENERGY: 4098000 649.7064 1823.4907 1826.3998 102.2399 -212830.3121 18256.2787 0.0000 0.0000 34682.1569 -155490.0397 300.2461 -190172.1966 -155390.4725 299.4267 -108.6138 -78.6839 565138.3174 5.9857 5.8285 PRESSURE: 4099000 -121.69 -83.8307 -62.1673 -83.8299 -393.677 31.0274 -62.167 31.0268 -188.72 GPRESSURE: 4099000 -121.487 -163.161 -101.984 -100.294 -285.623 81.8447 -107.897 -44.2345 -187.742 PRESSAVG: 4099000 -3.36757 -1.92375 -21.0949 -1.92376 4.15957 -14.7295 -21.0949 -14.7295 11.1304 GPRESSAVG: 4099000 -3.42441 -2.08105 -21.3203 -2.07521 4.2917 -15.1078 -20.851 -14.7865 10.9824 TIMING: 4099000 CPU: 10726.3, 0.00256914/step Wall: 10726.3, 0.00256914/step, 4.21125 hours remaining, 207.289062 MB of memory in use. ENERGY: 4099000 636.5146 1840.9978 1849.1562 107.0074 -212285.9238 17718.4445 0.0000 0.0000 34698.1254 -155435.6779 300.3843 -190133.8033 -155344.2001 300.1627 -234.6958 -198.2839 562529.6062 3.9741 3.9499 PRESSURE: 4100000 -99.3228 69.5203 21.7949 69.5206 -1.17732 109.131 21.7944 109.13 19.884 GPRESSURE: 4100000 -32.2762 77.6244 10.1661 24.2024 61.4546 45.7295 -21.2078 98.5039 -7.37336 PRESSAVG: 4100000 10.7576 -7.32922 18.0321 -7.32921 -19.1361 -8.20849 18.0321 -8.20857 -1.21859 GPRESSAVG: 4100000 10.6273 -6.99491 18.229 -7.22065 -19.329 -8.2637 17.938 -7.55134 -0.866051 TIMING: 4100000 CPU: 10728.9, 0.00257722/step Wall: 10728.9, 0.00257722/step, 4.22378 hours remaining, 207.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4100000 620.8589 1922.1311 1863.4467 120.1838 -213014.7661 18102.5108 0.0000 0.0000 34594.6927 -155790.9419 299.4889 -190385.6347 -155700.9605 299.2927 -26.8720 7.2683 562638.1462 -3.1990 -3.1892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4100000 WRITING COORDINATES TO RESTART FILE AT STEP 4100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10732.9 LDB: ============== END OF LOAD BALANCING =============== 10732.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10732.9 LDB: ============= START OF LOAD BALANCING ============== 10733.2 LDB: Largest compute 5774 load 0.021029 is 17.6% of average load 0.119597 LDB: Average compute 0.001351 is 1.1% of average load 0.119597 LDB: TIME 10733.2 LOAD: AVG 0.119597 MAX 0.171467 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.18 MB LDB: TIME 10733.2 LOAD: AVG 0.119597 MAX 0.171467 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.23 MB LDB: TIME 10733.2 LOAD: AVG 0.119597 MAX 0.171467 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.23 MB LDB: ============== END OF LOAD BALANCING =============== 10733.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10733.2 PRESSURE: 4101000 -403.498 -249.135 -35.4032 -249.134 138.746 -178.722 -35.403 -178.722 -177.314 GPRESSURE: 4101000 -398.031 -335.966 -117.308 -235.867 208.317 -201.263 -32.9896 -205.699 -162.336 PRESSAVG: 4101000 -34.5668 -8.72335 3.73198 -8.72335 29.1082 -14.822 3.73202 -14.822 -21.2813 GPRESSAVG: 4101000 -34.5736 -9.2694 3.93492 -8.92472 29.0182 -14.7068 3.54299 -15.4234 -21.2927 TIMING: 4101000 CPU: 10731.5, 0.0026467/step Wall: 10731.5, 0.0026467/step, 4.33692 hours remaining, 206.753906 MB of memory in use. ENERGY: 4101000 661.6162 1916.2762 1857.1709 101.3680 -212887.6092 17967.6158 0.0000 0.0000 34705.3654 -155678.1967 300.4470 -190383.5620 -155578.8647 299.4120 -147.3555 -117.3501 561708.8196 -8.9133 -8.9494 PRESSURE: 4102000 53.9196 79.9355 12.2345 79.9351 -309.437 100.472 12.2352 100.472 55.1979 GPRESSURE: 4102000 51.2784 -38.2552 -50.2348 102.455 -179.266 99.9301 103.271 50.6368 31.8557 PRESSAVG: 4102000 5.8987 -16.1752 16.5946 -16.1753 -15.2181 -27.3744 16.5945 -27.3744 24.1496 GPRESSAVG: 4102000 5.73496 -15.5294 16.6783 -16.029 -15 -27.5155 16.5241 -27.2628 24.1135 TIMING: 4102000 CPU: 10734.1, 0.00256849/step Wall: 10734.1, 0.00256849/step, 4.20804 hours remaining, 206.996094 MB of memory in use. ENERGY: 4102000 608.3506 1843.3746 1838.9433 118.8745 -212366.7987 17903.4098 0.0000 0.0000 34560.5442 -155493.3017 299.1933 -190053.8459 -155397.8738 299.9705 -66.7732 -32.0440 563078.2344 4.9434 4.9495 PRESSURE: 4103000 -116.44 40.8612 172.351 40.8602 -97.1962 95.0806 172.35 95.0815 -205.319 GPRESSURE: 4103000 -83.5325 51.5591 142.425 8.52272 -125.412 181.924 126.926 -36.0398 -112.422 PRESSAVG: 4103000 -18.1781 -3.48202 5.66361 -3.482 29.2442 -8.9396 5.66362 -8.93961 -19.5932 GPRESSAVG: 4103000 -17.9498 -3.38303 5.70694 -3.33664 29.0871 -8.75286 5.36413 -9.31539 -19.7038 TIMING: 4103000 CPU: 10736.7, 0.00257525/step Wall: 10736.7, 0.00257525/step, 4.21839 hours remaining, 206.996094 MB of memory in use. ENERGY: 4103000 618.8372 1840.3490 1827.7077 104.2792 -212219.9146 17870.8759 0.0000 0.0000 34608.4390 -155349.4266 299.6079 -189957.8656 -155252.0744 300.0884 -139.6517 -107.1221 564084.3700 -2.8424 -2.8555 PRESSURE: 4104000 -283.408 -95.0509 -43.7413 -95.0519 -173.944 -154.939 -43.7428 -154.939 54.9547 GPRESSURE: 4104000 -254.343 -76.451 -81.9913 -102.677 -152.847 -100.716 -49.6655 -233.712 95.7529 PRESSAVG: 4104000 -28.747 37.8493 -16.746 37.8493 12.1523 -17.3324 -16.746 -17.3324 11.9593 GPRESSAVG: 4104000 -28.8357 38.0141 -16.6404 37.9554 11.8831 -17.7314 -16.6737 -16.89 12.2247 TIMING: 4104000 CPU: 10739.2, 0.00256687/step Wall: 10739.2, 0.00256687/step, 4.20395 hours remaining, 206.996094 MB of memory in use. ENERGY: 4104000 660.1522 1891.4045 1821.8983 102.5944 -212254.6192 17863.8572 0.0000 0.0000 34561.2088 -155353.5040 299.1990 -189914.7128 -155260.4102 300.1156 -134.1324 -103.8125 562445.8963 -1.5451 -1.5760 LDB: ============= START OF LOAD BALANCING ============== 10743.2 LDB: ============== END OF LOAD BALANCING =============== 10743.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10743.2 LDB: ============= START OF LOAD BALANCING ============== 10743.5 LDB: Largest compute 5774 load 0.022888 is 19.1% of average load 0.119592 LDB: Average compute 0.001360 is 1.1% of average load 0.119592 LDB: TIME 10743.5 LOAD: AVG 0.119592 MAX 0.170902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.195 MB LDB: TIME 10743.5 LOAD: AVG 0.119592 MAX 0.170902 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.199 MB LDB: TIME 10743.5 LOAD: AVG 0.119592 MAX 0.170902 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.199 MB LDB: ============== END OF LOAD BALANCING =============== 10743.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10743.5 PRESSURE: 4105000 -195.574 -68.2074 51.6503 -68.2076 -8.17098 39.3769 51.6501 39.3766 -181.573 GPRESSURE: 4105000 -179.385 -161.36 33.2033 -42.4383 15.6554 69.7983 21.5142 67.6504 -130.167 PRESSAVG: 4105000 -29.705 -16.5407 -35.0342 -16.5406 43.362 -6.76775 -35.0343 -6.76776 -9.39173 GPRESSAVG: 4105000 -29.8712 -17.1185 -35.399 -16.5242 43.7851 -6.97836 -34.9232 -6.31628 -9.56404 TIMING: 4105000 CPU: 10741.8, 0.00258606/step Wall: 10741.8, 0.00258606/step, 4.23467 hours remaining, 206.980469 MB of memory in use. ENERGY: 4105000 613.6124 1872.5856 1848.7363 94.2840 -212610.5964 18067.1573 0.0000 0.0000 34841.6849 -155272.5359 301.6271 -190114.2208 -155173.7940 300.5765 -128.4394 -97.9657 563665.2143 1.4218 1.4499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4105000 WRITING COORDINATES TO RESTART FILE AT STEP 4105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4106000 98.3926 -130.266 164.828 -130.265 -87.9005 67.925 164.829 67.9262 -337.452 GPRESSURE: 4106000 84.4555 -161.315 89.7471 -56.2606 -14.944 107.099 247.648 102.49 -291.387 PRESSAVG: 4106000 7.63223 3.03114 -2.69568 3.03115 -7.02412 -1.81719 -2.69568 -1.8172 -12.3621 GPRESSAVG: 4106000 7.74561 3.2657 -2.81922 3.56927 -7.21204 -1.70864 -2.30965 -1.78761 -12.2392 TIMING: 4106000 CPU: 10744.4, 0.00259986/step Wall: 10744.4, 0.00259986/step, 4.25655 hours remaining, 206.980469 MB of memory in use. ENERGY: 4106000 644.8983 1831.5980 1845.8423 119.6267 -212565.8042 17923.4542 0.0000 0.0000 34688.4452 -155511.9395 300.3005 -190200.3847 -155413.4635 299.8793 -108.9865 -73.9586 560456.3769 -3.9180 -3.9019 PRESSURE: 4107000 291.471 -151.317 -107.534 -151.317 182.557 -146.174 -107.535 -146.174 151.049 GPRESSURE: 4107000 306.69 -122.466 -133.005 -38.937 174.599 -113.869 -81.3744 -122.865 232.292 PRESSAVG: 4107000 -16.9996 -17.4656 -15.4245 -17.4656 -13.7008 -15.243 -15.4246 -15.243 46.9376 GPRESSAVG: 4107000 -17.05 -17.0098 -15.3477 -17.8574 -13.5895 -15.3763 -15.8016 -15.2949 46.9641 TIMING: 4107000 CPU: 10747, 0.00257083/step Wall: 10747, 0.00257083/step, 4.20831 hours remaining, 206.980469 MB of memory in use. ENERGY: 4107000 633.0186 1889.2565 1855.7629 102.1815 -213298.6490 18338.4831 0.0000 0.0000 34765.4926 -155714.4538 300.9675 -190479.9464 -155622.3094 299.1752 208.3588 237.8604 561259.0018 5.4124 5.4415 PRESSURE: 4108000 -70.6883 43.8261 5.27165 43.8262 -246.559 -80.0664 5.27177 -80.0653 -115.411 GPRESSURE: 4108000 -11.5106 -34.3471 85.797 119.838 -217.576 -153.727 -26.3305 5.29333 -100.277 PRESSAVG: 4108000 -1.9633 0.463288 8.5814 0.463282 -13.4739 6.78273 8.58142 6.78272 20.0267 GPRESSAVG: 4108000 -1.70531 -0.148004 8.76604 0.411436 -13.624 7.16313 8.33094 6.71624 19.8233 TIMING: 4108000 CPU: 10749.5, 0.00256968/step Wall: 10749.5, 0.00256968/step, 4.20572 hours remaining, 206.980469 MB of memory in use. ENERGY: 4108000 639.5623 1874.4661 1850.3704 120.7988 -212764.6046 18048.1915 0.0000 0.0000 34690.8178 -155540.3976 300.3211 -190231.2155 -155445.8809 299.3913 -144.2192 -109.7877 562838.6349 1.5298 1.4980 LDB: ============= START OF LOAD BALANCING ============== 10753.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10753.6 LDB: =============== DONE WITH MIGRATION ================ 10753.6 LDB: ============= START OF LOAD BALANCING ============== 10753.8 LDB: Largest compute 5786 load 0.021916 is 18.3% of average load 0.119580 LDB: Average compute 0.001360 is 1.1% of average load 0.119580 LDB: TIME 10753.8 LOAD: AVG 0.11958 MAX 0.171833 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.254 MB LDB: TIME 10753.8 LOAD: AVG 0.11958 MAX 0.171833 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.387 MB LDB: TIME 10753.8 LOAD: AVG 0.11958 MAX 0.171833 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.387 MB LDB: ============== END OF LOAD BALANCING =============== 10753.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10753.8 PRESSURE: 4109000 -186.905 160.117 60.8425 160.118 -143.119 -142.311 60.8414 -142.312 125.346 GPRESSURE: 4109000 -119.365 190.779 24.6781 158.624 -114.689 -129.015 48.857 -212.74 119.608 PRESSAVG: 4109000 -28.2972 20.3654 -13.3639 20.3654 -10.9649 -41.5196 -13.3639 -41.5196 40.3621 GPRESSAVG: 4109000 -28.4016 20.5532 -13.6847 20.492 -10.8962 -41.5682 -12.5318 -42.0011 40.4324 TIMING: 4109000 CPU: 10752.1, 0.00257966/step Wall: 10752.1, 0.00257966/step, 4.22132 hours remaining, 206.722656 MB of memory in use. ENERGY: 4109000 630.1610 1902.9967 1869.4407 109.0594 -212879.0996 18057.8060 0.0000 0.0000 34388.1623 -155921.4736 297.7010 -190309.6359 -155824.7077 298.8451 -68.2258 -38.1490 561537.1808 0.3667 0.3782 PRESSURE: 4110000 -157.643 15.4186 103.812 15.4184 -158.7 106.639 103.812 106.639 24.0666 GPRESSURE: 4110000 -173.294 -24.4752 85.2974 6.27882 -49.1448 62.9844 59.5867 102.507 27.1704 PRESSAVG: 4110000 -0.480855 15.7166 38.1368 15.7167 38.534 6.18325 38.1369 6.18326 -17.0991 GPRESSAVG: 4110000 -0.732714 15.5874 38.2011 15.6912 38.3737 6.72337 38.057 6.35736 -17.0755 TIMING: 4110000 CPU: 10754.7, 0.00257313/step Wall: 10754.7, 0.00257313/step, 4.20992 hours remaining, 206.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4110000 631.5339 1902.9991 1879.7402 115.6192 -212688.3195 17896.2513 0.0000 0.0000 34458.8590 -155803.3167 298.3130 -190262.1756 -155716.0791 299.0408 -97.4253 -65.0895 561283.3213 6.9847 6.8551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4110000 WRITING COORDINATES TO RESTART FILE AT STEP 4110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4111000 -178.082 42.59 85.9625 42.5899 -111.269 -168.409 85.9626 -168.408 -44.5207 GPRESSURE: 4111000 -141.23 -7.17321 44.1984 128.726 -112.224 -259.968 224.055 -84.1344 23.1671 PRESSAVG: 4111000 16.1603 -13.1008 8.1374 -13.1008 -24.1697 -11.7963 8.13736 -11.7962 7.61423 GPRESSAVG: 4111000 16.4594 -13.4272 8.0066 -13.0539 -24.3185 -12.0221 7.82268 -11.6475 7.54211 TIMING: 4111000 CPU: 10757.5, 0.00279173/step Wall: 10757.5, 0.00279173/step, 4.5668 hours remaining, 206.750000 MB of memory in use. ENERGY: 4111000 664.7168 1884.9198 1870.8516 110.9182 -212686.9714 18055.4734 0.0000 0.0000 34552.6725 -155547.4192 299.1251 -190100.0917 -155445.0602 299.4794 -111.2906 -76.7621 562836.0232 -0.1317 -0.1057 PRESSURE: 4112000 -0.604696 19.7648 -7.50456 19.7648 -40.0667 -35.4954 -7.50374 -35.4955 73.8387 GPRESSURE: 4112000 16.9303 21.7508 9.6874 67.8203 4.02764 -78.4962 -83.0799 -15.4557 107.724 PRESSAVG: 4112000 29.1668 -48.8691 -15.5707 -48.8691 -28.5759 -27.5613 -15.5707 -27.5613 -3.23542 GPRESSAVG: 4112000 29.1136 -48.7186 -15.5196 -48.7624 -28.7019 -27.4437 -15.7734 -27.7084 -2.99195 TIMING: 4112000 CPU: 10760.1, 0.00256736/step Wall: 10760.1, 0.00256736/step, 4.19905 hours remaining, 206.750000 MB of memory in use. ENERGY: 4112000 598.8756 1891.6355 1863.3846 112.9800 -212996.9225 18054.7222 0.0000 0.0000 34866.9552 -155608.3695 301.8459 -190475.3247 -155516.3291 299.5755 11.0557 42.8941 559649.5215 -0.8815 -0.8601 LDB: ============= START OF LOAD BALANCING ============== 10764.1 LDB: ============== END OF LOAD BALANCING =============== 10764.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10764.1 LDB: ============= START OF LOAD BALANCING ============== 10764.3 LDB: Largest compute 5796 load 0.021731 is 18.2% of average load 0.119683 LDB: Average compute 0.001360 is 1.1% of average load 0.119683 LDB: TIME 10764.3 LOAD: AVG 0.119683 MAX 0.171953 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.715 MB LDB: TIME 10764.3 LOAD: AVG 0.119683 MAX 0.171953 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.719 MB LDB: TIME 10764.3 LOAD: AVG 0.119683 MAX 0.171953 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10764.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10764.3 PRESSURE: 4113000 -110.725 9.13635 55.136 9.13566 107.943 -0.137536 55.1361 -0.138834 -126.928 GPRESSURE: 4113000 -112.654 -35.7278 44.5114 30.4069 168.403 107.534 66.1085 -31.1234 -88.2603 PRESSAVG: 4113000 0.729703 -1.13273 21.6897 -1.13275 28.0399 20.8756 21.6897 20.8756 -16.9787 GPRESSAVG: 4113000 0.649101 -0.938623 21.5899 -1.32188 28.3394 21.2137 22.009 21.123 -17.0903 TIMING: 4113000 CPU: 10762.6, 0.00258413/step Wall: 10762.6, 0.00258413/step, 4.22576 hours remaining, 206.750000 MB of memory in use. ENERGY: 4113000 614.6547 1880.0379 1830.6144 101.3239 -213301.5181 18285.5208 0.0000 0.0000 34614.1260 -155975.2404 299.6571 -190589.3664 -155877.2174 298.6922 -43.2366 -10.8369 562129.3141 3.9303 3.9661 PRESSURE: 4114000 -293.919 -16.2168 12.9329 -16.2166 -160.528 29.8703 12.9352 29.8706 -403.861 GPRESSURE: 4114000 -240.388 -2.84072 18.7182 -24.0322 -156.91 71.6946 36.4948 34.6033 -363.372 PRESSAVG: 4114000 -3.78317 12.8141 13.9342 12.8141 20.8004 -19.0015 13.9342 -19.0014 -27.0986 GPRESSAVG: 4114000 -3.27503 12.4157 14.4292 13.0213 20.5859 -19.1918 13.5459 -19.0268 -27.2506 TIMING: 4114000 CPU: 10765.2, 0.00257211/step Wall: 10765.2, 0.00257211/step, 4.20539 hours remaining, 206.750000 MB of memory in use. ENERGY: 4114000 641.5455 1875.9792 1879.1705 111.2150 -212756.8355 17819.3695 0.0000 0.0000 34645.2117 -155784.3442 299.9263 -190429.5559 -155686.5072 299.0285 -286.1025 -253.5567 563706.8940 -3.3604 -3.3132 PRESSURE: 4115000 -2.50462 -1.62885 101.28 -1.62825 -74.6183 -20.411 101.282 -20.4121 -94.4143 GPRESSURE: 4115000 13.1814 53.4162 171.62 29.9491 -1.77613 -56.0901 36.4601 -4.27157 -68.265 PRESSAVG: 4115000 9.01278 9.69133 -10.4682 9.69133 18.3873 -23.6914 -10.4682 -23.6915 -17.1525 GPRESSAVG: 4115000 8.87979 9.61029 -10.6861 9.39278 18.5877 -23.5679 -10.1871 -24.0981 -17.0839 TIMING: 4115000 CPU: 10767.8, 0.00257462/step Wall: 10767.8, 0.00257462/step, 4.20879 hours remaining, 206.750000 MB of memory in use. ENERGY: 4115000 611.3877 1879.8178 1865.4369 100.8017 -212895.9645 18032.7275 0.0000 0.0000 34756.9374 -155648.8555 300.8935 -190405.7929 -155553.7039 299.5209 -57.1791 -18.9532 561488.8627 3.4158 3.4612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4115000 WRITING COORDINATES TO RESTART FILE AT STEP 4115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4116000 46.8592 41.2799 80.4186 41.2798 44.6597 -100.2 80.4181 -100.2 19.1744 GPRESSURE: 4116000 118.885 32.9817 124.144 60.4648 51.2455 -83.3678 9.839 -116.124 36.3602 PRESSAVG: 4116000 10.0588 0.323874 -15.3559 0.32394 -15.0713 -29.6021 -15.3559 -29.6021 -0.90002 GPRESSAVG: 4116000 9.99444 0.683513 -15.6564 0.522705 -15.0652 -30.0929 -15.1658 -29.2984 -0.761484 TIMING: 4116000 CPU: 10770.5, 0.00267331/step Wall: 10770.5, 0.00267331/step, 4.36937 hours remaining, 206.953125 MB of memory in use. ENERGY: 4116000 609.0493 1881.0425 1888.2945 110.0955 -212963.7238 18130.9094 0.0000 0.0000 34625.7820 -155718.5507 299.7581 -190344.3327 -155625.0361 299.1330 36.8978 68.8303 560381.4305 -1.9709 -1.9441 LDB: ============= START OF LOAD BALANCING ============== 10774.5 LDB: ============== END OF LOAD BALANCING =============== 10774.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10774.5 LDB: ============= START OF LOAD BALANCING ============== 10774.7 LDB: Largest compute 5796 load 0.021619 is 18.1% of average load 0.119608 LDB: Average compute 0.001353 is 1.1% of average load 0.119608 LDB: TIME 10774.8 LOAD: AVG 0.119608 MAX 0.175417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.992 MB LDB: TIME 10774.8 LOAD: AVG 0.119608 MAX 0.175417 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 10774.8 LOAD: AVG 0.119608 MAX 0.175417 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10774.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10774.8 PRESSURE: 4117000 108.897 -107.031 -78.9465 -107.03 -102.549 -153.88 -78.9468 -153.879 -245.928 GPRESSURE: 4117000 114.865 -88.466 -73.1753 -106.939 -48.606 -186.635 -170.775 -132.78 -204.695 PRESSAVG: 4117000 3.3618 -13.3735 -22.4121 -13.3735 -13.4887 -15.7769 -22.4121 -15.7768 10.2064 GPRESSAVG: 4117000 3.71714 -13.2811 -22.9717 -13.5611 -13.403 -15.5762 -21.9401 -15.5374 9.95282 TIMING: 4117000 CPU: 10773, 0.0025874/step Wall: 10773, 0.0025874/step, 4.22824 hours remaining, 206.503906 MB of memory in use. ENERGY: 4117000 630.8104 1862.1554 1873.4147 106.8411 -213088.7347 18109.5498 0.0000 0.0000 34594.9159 -155911.0473 299.4908 -190505.9632 -155820.4206 298.8509 -79.8600 -46.1456 560473.6342 0.0265 0.0890 PRESSURE: 4118000 -255.995 -72.5563 11.5341 -72.5556 89.7239 56.66 11.5328 56.6604 -297.762 GPRESSURE: 4118000 -143.114 -141.042 -25.162 -65.4958 30.6153 36.3653 -69.814 125.756 -247.363 PRESSAVG: 4118000 32.123 5.06247 2.64912 5.06248 11.3999 -37.3054 2.64913 -37.3054 -24.8222 GPRESSAVG: 4118000 31.9841 4.81151 3.39685 4.8934 11.6266 -36.9273 2.31372 -37.8366 -24.7213 TIMING: 4118000 CPU: 10775.6, 0.00257589/step Wall: 10775.6, 0.00257589/step, 4.20871 hours remaining, 206.707031 MB of memory in use. ENERGY: 4118000 646.3548 1843.6831 1865.3007 104.8785 -212624.7910 17990.5425 0.0000 0.0000 34597.0177 -155577.0136 299.5090 -190174.0313 -155482.8161 299.3847 -154.6778 -119.9540 562943.2281 6.2336 6.2965 PRESSURE: 4119000 138.074 127.848 25.5966 127.848 -127.635 51.3062 25.5959 51.3064 9.53291 GPRESSURE: 4119000 132.349 52.4801 18.5945 174.704 -118.49 50.7212 -34.6704 5.47145 107.096 PRESSAVG: 4119000 26.5246 14.6622 -5.24311 14.6622 26.941 11.0674 -5.24309 11.0674 -34.5311 GPRESSAVG: 4119000 26.5348 14.1782 -5.28959 14.9094 26.6341 10.8319 -5.67608 11.492 -34.3981 TIMING: 4119000 CPU: 10778.2, 0.00258183/step Wall: 10778.2, 0.00258183/step, 4.21771 hours remaining, 206.707031 MB of memory in use. ENERGY: 4119000 625.7603 1943.5129 1854.3735 108.2040 -212584.1456 17986.3042 0.0000 0.0000 34539.0634 -155526.9272 299.0073 -190065.9906 -155429.8644 299.8109 6.6573 40.3185 561922.6857 6.3115 6.2569 PRESSURE: 4120000 -285.008 60.6869 72.8163 60.6856 -257.251 46.2255 72.8172 46.2252 -137.806 GPRESSURE: 4120000 -247.494 120.769 74.2134 11.5708 -219.763 88.0356 63.5613 57.0822 -110.135 PRESSAVG: 4120000 43.4866 5.03857 -9.24145 5.03858 10.7662 -9.35923 -9.24148 -9.35928 -35.5285 GPRESSAVG: 4120000 43.4351 5.57815 -9.28239 5.01119 11.0282 -9.08179 -8.80892 -9.28235 -35.7889 TIMING: 4120000 CPU: 10780.8, 0.0025763/step Wall: 10780.8, 0.0025763/step, 4.20796 hours remaining, 206.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4120000 637.1566 1889.0160 1868.3965 115.1988 -212919.9941 17999.2773 0.0000 0.0000 34689.4786 -155721.4703 300.3095 -190410.9489 -155615.6593 299.5255 -226.6885 -192.4641 563318.5333 6.2414 6.2248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4120000 WRITING COORDINATES TO RESTART FILE AT STEP 4120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10784.8 LDB: ============== END OF LOAD BALANCING =============== 10784.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10784.8 LDB: ============= START OF LOAD BALANCING ============== 10785.1 LDB: Largest compute 5796 load 0.022258 is 18.6% of average load 0.119590 LDB: Average compute 0.001355 is 1.1% of average load 0.119590 LDB: TIME 10785.1 LOAD: AVG 0.11959 MAX 0.174375 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.691 MB LDB: TIME 10785.1 LOAD: AVG 0.11959 MAX 0.174375 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.77 MB LDB: TIME 10785.1 LOAD: AVG 0.11959 MAX 0.174375 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10785.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10785.1 PRESSURE: 4121000 -73.2361 -95.6195 -2.20147 -95.6192 -31.5639 -20.3247 -2.20105 -20.3252 -35.1438 GPRESSURE: 4121000 -18.955 -41.4636 -29.1909 -84.6848 -32.3584 48.4673 19.1048 -67.9066 0.81491 PRESSAVG: 4121000 8.72064 -38.4625 -8.11029 -38.4625 -21.3378 25.2783 -8.11028 25.2783 9.23039 GPRESSAVG: 4121000 8.79368 -38.0857 -8.00199 -38.6226 -21.7843 24.9913 -8.03222 25.3125 9.48544 TIMING: 4121000 CPU: 10783.4, 0.00262582/step Wall: 10783.4, 0.00262582/step, 4.28811 hours remaining, 206.652344 MB of memory in use. ENERGY: 4121000 621.7827 1901.1555 1846.5977 119.8677 -213003.2924 18235.4910 0.0000 0.0000 34550.7202 -155727.6776 299.1082 -190278.3977 -155632.3883 299.2230 -46.6480 -16.8328 563202.3147 -1.1289 -1.1684 PRESSURE: 4122000 -191.047 65.9168 156.813 65.917 -28.0043 25.2684 156.813 25.2675 34.4751 GPRESSURE: 4122000 -161.823 32.5194 200.517 47.3033 1.62609 40.3854 123.756 6.16564 71.9099 PRESSAVG: 4122000 -26.4849 11.3807 13.6012 11.3808 -10.7679 24.0848 13.6012 24.0848 27.9261 GPRESSAVG: 4122000 -26.518 10.8775 13.3602 11.622 -10.5765 24.3429 12.9598 23.5799 27.6619 TIMING: 4122000 CPU: 10786, 0.00257668/step Wall: 10786, 0.00257668/step, 4.20715 hours remaining, 206.761719 MB of memory in use. ENERGY: 4122000 644.9715 1916.8645 1830.7539 107.0030 -212591.6157 17977.3362 0.0000 0.0000 34773.1850 -155341.5018 301.0341 -190114.6868 -155255.5002 300.1087 -61.5253 -29.4289 562776.5056 -3.1089 -3.1442 PRESSURE: 4123000 141.635 -195.055 43.2993 -195.054 87.9424 50.0116 43.2994 50.0137 375.142 GPRESSURE: 4123000 209.557 -197.985 48.1318 -172.864 138.571 -3.87127 19.2475 59.2203 359.145 PRESSAVG: 4123000 27.7735 -8.87883 7.92102 -8.87879 34.6147 -18.0096 7.92102 -18.0096 -40.394 GPRESSAVG: 4123000 27.5836 -8.57855 7.51973 -9.12364 34.8083 -18.2158 8.37574 -18.256 -40.3175 TIMING: 4123000 CPU: 10788.6, 0.00257896/step Wall: 10788.6, 0.00257896/step, 4.21015 hours remaining, 206.761719 MB of memory in use. ENERGY: 4123000 645.6258 1901.9755 1843.1598 105.1202 -212811.0935 18337.9345 0.0000 0.0000 34482.3512 -155494.9265 298.5164 -189977.2777 -155398.0435 299.7807 201.5729 235.7577 559692.7685 7.3314 7.3581 PRESSURE: 4124000 14.014 51.1339 16.174 51.1337 41.1232 182.556 16.1739 182.556 -120.383 GPRESSURE: 4124000 31.7482 -21.3217 -33.1827 102.137 84.5445 150.863 59.7993 207.69 -79.4886 PRESSAVG: 4124000 5.58701 23.6443 -27.2367 23.6442 5.53884 1.24483 -27.2366 1.24484 -23.5222 GPRESSAVG: 4124000 5.79274 23.8711 -27.1051 23.6614 5.64602 1.04606 -27.1959 1.71652 -23.8138 TIMING: 4124000 CPU: 10791.1, 0.00257649/step Wall: 10791.1, 0.00257649/step, 4.2054 hours remaining, 206.761719 MB of memory in use. ENERGY: 4124000 617.2298 1856.0814 1828.8784 116.9902 -212468.0743 18015.6731 0.0000 0.0000 34532.1207 -155501.1007 298.9472 -190033.2214 -155409.0474 300.0000 -21.7484 12.2680 562649.0586 -4.1321 -4.1250 LDB: ============= START OF LOAD BALANCING ============== 10795.2 LDB: ============== END OF LOAD BALANCING =============== 10795.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10795.2 LDB: ============= START OF LOAD BALANCING ============== 10795.4 LDB: Largest compute 5796 load 0.022668 is 19.0% of average load 0.119603 LDB: Average compute 0.001358 is 1.1% of average load 0.119603 LDB: TIME 10795.4 LOAD: AVG 0.119603 MAX 0.171837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.719 MB LDB: TIME 10795.4 LOAD: AVG 0.119603 MAX 0.171837 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.719 MB LDB: TIME 10795.4 LOAD: AVG 0.119603 MAX 0.171837 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10795.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10795.4 PRESSURE: 4125000 -145.548 -61.6358 107.206 -61.6355 -108.472 -44.0818 107.206 -44.0805 -214.92 GPRESSURE: 4125000 -130.016 -84.6832 13.1687 -1.58562 -37.7321 -77.7344 123.572 -40.0701 -200.726 PRESSAVG: 4125000 27.1727 -38.3442 0.175442 -38.3442 -49.6843 35.7165 0.175437 35.7165 16.361 GPRESSAVG: 4125000 27.0647 -38.4351 0.175439 -38.226 -49.4705 36.1604 -0.343835 35.0937 16.5173 TIMING: 4125000 CPU: 10793.7, 0.00259214/step Wall: 10793.7, 0.00259214/step, 4.23023 hours remaining, 205.734375 MB of memory in use. ENERGY: 4125000 661.7265 1794.6881 1866.3875 109.6933 -212658.8390 17942.4027 0.0000 0.0000 34658.9957 -155624.9453 300.0456 -190283.9410 -155530.8813 299.5719 -156.3133 -122.8244 562233.1990 -2.0502 -1.9629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4125000 WRITING COORDINATES TO RESTART FILE AT STEP 4125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4126000 -241.691 3.53618 75.0954 3.53574 137.472 190.441 75.0947 190.441 135.37 GPRESSURE: 4126000 -266.351 -100.852 117.343 66.8417 216.375 198.245 15.6866 180.167 173.523 PRESSAVG: 4126000 6.75102 15.3179 -8.1179 15.3178 -18.3501 -23.4498 -8.11788 -23.4498 0.0978106 GPRESSAVG: 4126000 6.71538 15.0519 -8.0651 14.8658 -18.604 -23.5802 -7.82467 -22.9274 0.210608 TIMING: 4126000 CPU: 10800.4, 0.00662207/step Wall: 10800.4, 0.00662207/step, 10.805 hours remaining, 206.210938 MB of memory in use. ENERGY: 4126000 611.3568 1882.9567 1823.2156 110.8446 -213102.9404 18288.2179 0.0000 0.0000 34491.7130 -155894.6358 298.5974 -190386.3488 -155793.3922 298.9698 10.3835 41.1823 563196.6218 -3.8337 -3.8927 PRESSURE: 4127000 -4.8831 -34.3186 -105.216 -34.3185 -49.4454 -125.726 -105.217 -125.725 -204.302 GPRESSURE: 4127000 8.64251 17.3218 -170.765 -27.663 4.63485 -100.218 -98.3317 -88.3621 -178.213 PRESSAVG: 4127000 -15.8502 -3.01798 -3.22505 -3.01797 13.1794 -10.6154 -3.22506 -10.6154 -2.60897 GPRESSAVG: 4127000 -15.5682 -3.02329 -3.37605 -2.59659 12.9562 -10.4382 -3.15771 -11.0483 -2.95226 TIMING: 4127000 CPU: 10802.9, 0.00256736/step Wall: 10802.9, 0.00256736/step, 4.18837 hours remaining, 206.210938 MB of memory in use. ENERGY: 4127000 632.5320 1857.3042 1845.1503 100.7972 -212696.4143 17859.1981 0.0000 0.0000 34571.2727 -155830.1598 299.2862 -190401.4325 -155736.8784 298.5798 -86.2101 -54.9786 559880.2960 -1.7599 -1.8548 PRESSURE: 4128000 -11.0125 53.8106 -13.686 53.8114 93.7335 -53.3838 -13.6853 -53.3833 237.493 GPRESSURE: 4128000 4.26813 9.70526 -14.3919 177.936 119.818 -117.526 -35.7719 -95.3921 285.884 PRESSAVG: 4128000 -15.3356 -26.728 -8.55351 -26.728 -22.4773 -27.8373 -8.55354 -27.8373 39.5382 GPRESSAVG: 4128000 -15.4845 -26.6668 -8.25782 -27.0828 -22.3229 -28.2085 -8.99852 -28.0236 39.4578 TIMING: 4128000 CPU: 10805.5, 0.00257318/step Wall: 10805.5, 0.00257318/step, 4.19714 hours remaining, 206.210938 MB of memory in use. ENERGY: 4128000 636.8745 1880.8399 1841.9269 105.7714 -213385.7050 18421.6896 0.0000 0.0000 34600.2496 -155898.3530 299.5370 -190498.6026 -155807.2687 298.9532 106.7380 136.6567 561063.0475 0.5751 0.5501 LDB: ============= START OF LOAD BALANCING ============== 10809.5 LDB: ============== END OF LOAD BALANCING =============== 10809.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10809.5 LDB: ============= START OF LOAD BALANCING ============== 10809.8 LDB: Largest compute 5796 load 0.022081 is 18.5% of average load 0.119480 LDB: Average compute 0.001354 is 1.1% of average load 0.119480 LDB: TIME 10809.8 LOAD: AVG 0.11948 MAX 0.168663 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.477 MB LDB: TIME 10809.8 LOAD: AVG 0.11948 MAX 0.168663 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: TIME 10809.8 LOAD: AVG 0.11948 MAX 0.168663 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: ============== END OF LOAD BALANCING =============== 10809.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10809.8 PRESSURE: 4129000 74.207 -2.98306 -68.3425 -2.98247 8.91995 -47.9906 -68.3428 -47.9906 52.7469 GPRESSURE: 4129000 63.6322 26.7153 -115.179 -158.041 70.3446 -14.5241 -84.5496 -5.97226 99.6052 PRESSAVG: 4129000 35.3045 -9.05025 5.85689 -9.05023 -26.9104 -0.185272 5.85689 -0.185278 -10.3883 GPRESSAVG: 4129000 35.6115 -8.8292 5.94753 -8.94521 -27.2206 0.16182 5.84002 0.0474236 -10.2558 TIMING: 4129000 CPU: 10808.1, 0.002581/step Wall: 10808.1, 0.002581/step, 4.20918 hours remaining, 210.878906 MB of memory in use. ENERGY: 4129000 648.1145 1918.7422 1852.7795 109.3625 -212767.8273 18188.9579 0.0000 0.0000 34472.2308 -155577.6400 298.4288 -190049.8708 -155486.9805 299.0950 45.2913 77.8606 562737.5528 -0.6648 -0.6216 PRESSURE: 4130000 41.4295 -60.8935 -69.434 -60.8944 235.331 99.4199 -69.434 99.4206 194.563 GPRESSURE: 4130000 122.871 -36.8224 13.4626 -19.9097 253.34 171.239 -83.3725 172.142 205.86 PRESSAVG: 4130000 45.7831 -1.72602 17.6065 -1.72602 -6.92833 1.98186 17.6065 1.98184 -34.6547 GPRESSAVG: 4130000 45.6475 -2.45539 17.3352 -1.93684 -6.47322 2.15999 17.8891 1.74718 -34.7364 TIMING: 4130000 CPU: 10810.6, 0.00256934/step Wall: 10810.6, 0.00256934/step, 4.18945 hours remaining, 210.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4130000 650.6926 1795.4569 1830.6009 105.2781 -213311.6732 18367.3566 0.0000 0.0000 34788.6731 -155773.6150 301.1682 -190562.2881 -155673.8223 299.5569 157.1078 194.0235 561425.4900 1.4000 1.4793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4130000 WRITING COORDINATES TO RESTART FILE AT STEP 4130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4131000 -23.732 59.4044 100.127 59.405 22.0869 15.731 100.127 15.7308 95.3979 GPRESSURE: 4131000 11.5797 118.671 163.866 41.018 36.6718 -75.5676 79.3785 66.6676 134.794 PRESSAVG: 4131000 -1.87972 -6.51874 0.281706 -6.51872 -11.1557 -29.3402 0.281689 -29.3402 37.1842 GPRESSAVG: 4131000 -1.95039 -6.50092 0.322823 -5.78785 -11.1133 -30.0441 0.819994 -28.8098 37.0959 TIMING: 4131000 CPU: 10813.3, 0.00264071/step Wall: 10813.3, 0.00264071/step, 4.3051 hours remaining, 210.949219 MB of memory in use. ENERGY: 4131000 686.7289 1910.2509 1808.9053 119.6923 -212548.8470 18107.9892 0.0000 0.0000 34507.3318 -155407.9485 298.7326 -189915.2803 -155309.9910 299.5325 31.2509 61.0150 562517.8818 8.0496 8.0107 PRESSURE: 4132000 86.2971 13.3897 -32.358 13.3892 177.398 106.455 -32.3582 106.456 123.547 GPRESSURE: 4132000 170.744 -19.4381 -44.7767 43.0811 165.172 116.062 -39.7233 25.2508 144.975 PRESSAVG: 4132000 27.2019 6.15519 10.9264 6.15522 1.49584 -5.97342 10.9263 -5.97342 -26.3685 GPRESSAVG: 4132000 27.6064 6.06874 11.0433 5.95857 1.01238 -5.82732 10.4039 -5.98151 -26.4498 TIMING: 4132000 CPU: 10815.9, 0.00257171/step Wall: 10815.9, 0.00257171/step, 4.19188 hours remaining, 210.949219 MB of memory in use. ENERGY: 4132000 622.2167 1862.7349 1851.5388 108.5405 -212930.6150 18298.6626 0.0000 0.0000 34577.3804 -155609.5410 299.3390 -190186.9214 -155510.9788 299.6064 129.0807 160.2969 563028.5740 0.7764 0.7230 LDB: ============= START OF LOAD BALANCING ============== 10819.9 LDB: ============== END OF LOAD BALANCING =============== 10819.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10819.9 LDB: ============= START OF LOAD BALANCING ============== 10820.1 LDB: Largest compute 5796 load 0.022528 is 18.8% of average load 0.119571 LDB: Average compute 0.001361 is 1.1% of average load 0.119571 LDB: TIME 10820.1 LOAD: AVG 0.119571 MAX 0.170012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.992 MB LDB: TIME 10820.1 LOAD: AVG 0.119571 MAX 0.170012 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.992 MB LDB: TIME 10820.1 LOAD: AVG 0.119571 MAX 0.170012 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.992 MB LDB: ============== END OF LOAD BALANCING =============== 10820.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10820.2 PRESSURE: 4133000 -100.533 34.0791 -140.045 34.0776 -48.1183 -110.245 -140.045 -110.246 230.539 GPRESSURE: 4133000 -55.5824 -58.787 -129.702 71.777 17.689 -38.6414 -135.51 -92.1715 231.949 PRESSAVG: 4133000 44.2396 -1.67929 -33.2028 -1.67931 -33.1414 7.4915 -33.2029 7.49146 -10.8042 GPRESSAVG: 4133000 44.021 -1.49236 -33.1483 -1.8044 -33.103 7.47632 -32.6076 7.51234 -10.6796 TIMING: 4133000 CPU: 10818.4, 0.00258502/step Wall: 10818.4, 0.00258502/step, 4.21286 hours remaining, 205.222656 MB of memory in use. ENERGY: 4133000 610.8336 1941.3059 1843.7236 111.3112 -212923.3680 18195.7374 0.0000 0.0000 34648.5251 -155571.9311 299.9549 -190220.4563 -155485.5416 299.7234 27.2959 64.6852 561827.6046 0.0980 0.0794 PRESSURE: 4134000 18.443 -81.233 114.226 -81.2327 -110.884 70.631 114.226 70.6318 -187.226 GPRESSURE: 4134000 31.5775 -63.7438 104.807 -99.9241 -56.4707 101.295 76.8295 22.5106 -146.852 PRESSAVG: 4134000 4.66742 -1.966 -32.0737 -1.96605 -18.2576 27.3251 -32.0737 27.3251 8.04763 GPRESSAVG: 4134000 4.60093 -1.89759 -32.3827 -2.19585 -18.1298 27.1755 -32.2468 27.4627 8.22376 TIMING: 4134000 CPU: 10821, 0.00257437/step Wall: 10821, 0.00257437/step, 4.19479 hours remaining, 205.425781 MB of memory in use. ENERGY: 4134000 624.3201 1927.7907 1848.1581 99.2074 -212638.3171 17978.5179 0.0000 0.0000 34667.5791 -155492.7439 300.1199 -190160.3230 -155403.8020 299.4549 -93.2225 -57.2484 562372.7104 -1.8475 -1.7684 PRESSURE: 4135000 141.236 19.1301 -50.1341 19.1299 -24.7458 -35.2493 -50.1333 -35.2495 214.461 GPRESSURE: 4135000 142.216 111.704 -4.04763 14.3935 70.0377 -3.17749 -110.464 -59.0872 235.042 PRESSAVG: 4135000 -20.7153 -42.1453 -22.1669 -42.1453 24.0435 -21.0956 -22.1669 -21.0956 -19.1731 GPRESSAVG: 4135000 -20.5735 -42.0554 -22.0376 -42.3456 23.9718 -21.3111 -22.231 -21.2228 -19.1992 TIMING: 4135000 CPU: 10823.6, 0.00257412/step Wall: 10823.6, 0.00257412/step, 4.19368 hours remaining, 205.484375 MB of memory in use. ENERGY: 4135000 620.6990 1861.2703 1829.2789 108.8491 -212937.3366 18261.2646 0.0000 0.0000 34666.5428 -155589.4319 300.1109 -190255.9747 -155507.2536 299.0017 110.3173 149.0987 561404.5915 -5.2817 -5.2670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4135000 WRITING COORDINATES TO RESTART FILE AT STEP 4135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4136000 149.737 62.9108 27.2177 62.9108 187.788 -228.113 27.2176 -228.112 21.5468 GPRESSURE: 4136000 194.157 127.377 8.40136 -26.344 166.044 -195.891 35.7191 -222.156 97.2092 PRESSAVG: 4136000 16.8598 -10.3371 5.01687 -10.3371 9.39714 -20.2736 5.01685 -20.2736 -21.2021 GPRESSAVG: 4136000 16.9555 -10.8269 4.91531 -9.88403 9.2026 -19.9804 5.00852 -20.6813 -21.2417 TIMING: 4136000 CPU: 10826.2, 0.0026113/step Wall: 10826.2, 0.0026113/step, 4.25352 hours remaining, 205.609375 MB of memory in use. ENERGY: 4136000 658.7792 1855.0737 1852.5172 109.7340 -213096.0402 18492.6253 0.0000 0.0000 34462.3475 -155664.9633 298.3432 -190127.3107 -155571.1137 298.9908 119.6904 152.4703 561087.0054 1.6849 1.6388 LDB: ============= START OF LOAD BALANCING ============== 10830.2 LDB: ============== END OF LOAD BALANCING =============== 10830.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10830.2 LDB: ============= START OF LOAD BALANCING ============== 10830.5 LDB: Largest compute 5796 load 0.021266 is 17.8% of average load 0.119532 LDB: Average compute 0.001358 is 1.1% of average load 0.119532 LDB: TIME 10830.5 LOAD: AVG 0.119532 MAX 0.171497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.184 MB LDB: TIME 10830.5 LOAD: AVG 0.119532 MAX 0.171497 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.316 MB LDB: TIME 10830.5 LOAD: AVG 0.119532 MAX 0.171497 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10830.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10830.5 PRESSURE: 4137000 -185.8 -63.6834 -126.579 -63.6841 84.1232 66.0938 -126.58 66.0944 127.184 GPRESSURE: 4137000 -150.696 -59.9945 -128.297 -28.4696 143.952 62.0705 -68.0049 41.237 135.609 PRESSAVG: 4137000 15.7586 -18.415 4.23984 -18.415 26.5445 4.10196 4.23981 4.10194 -47.817 GPRESSAVG: 4137000 15.5389 -17.9878 3.90835 -18.6581 26.7457 3.58472 4.86464 4.47237 -48.0091 TIMING: 4137000 CPU: 10828.8, 0.00258351/step Wall: 10828.8, 0.00258351/step, 4.20753 hours remaining, 205.531250 MB of memory in use. ENERGY: 4137000 642.8545 1808.4644 1843.0592 111.6317 -212560.7478 18102.1887 0.0000 0.0000 34534.0243 -155518.5250 298.9637 -190052.5493 -155420.9854 299.4929 8.5027 42.9551 562964.9159 -1.8380 -1.9082 PRESSURE: 4138000 260.794 -94.7762 -131.589 -94.7753 215.489 -50.2383 -131.59 -50.2389 212.008 GPRESSURE: 4138000 295.616 -38.5182 -119.331 -185.225 247.712 -118.111 -215.408 -38.6194 234.789 PRESSAVG: 4138000 19.8763 17.1991 12.4813 17.1991 0.370608 -0.0450545 12.4813 -0.0450891 -8.22097 GPRESSAVG: 4138000 19.8425 16.9399 12.7635 17.3687 0.324211 -0.402756 11.9398 -0.583198 -8.34271 TIMING: 4138000 CPU: 10831.4, 0.00258735/step Wall: 10831.4, 0.00258735/step, 4.21306 hours remaining, 205.734375 MB of memory in use. ENERGY: 4138000 641.5281 1884.3750 1840.5097 116.1598 -213093.9024 18433.1971 0.0000 0.0000 34740.3973 -155437.7354 300.7503 -190178.1327 -155353.2911 299.5957 229.4300 259.3726 561373.7266 4.0087 3.9413 PRESSURE: 4139000 -183.091 27.853 -91.6821 27.8537 -206.74 -28.4625 -91.6839 -28.4637 -293.633 GPRESSURE: 4139000 -130.039 14.3695 -102.365 69.2809 -126.631 -34.5458 -104.133 -44.3267 -325.756 PRESSAVG: 4139000 21.3042 3.00749 -28.3728 3.00745 -11.0007 3.67974 -28.3728 3.67979 15.8038 GPRESSAVG: 4139000 21.0832 3.03796 -28.1242 2.96976 -10.7435 4.03814 -28.577 3.77845 15.7952 TIMING: 4139000 CPU: 10834, 0.00258459/step Wall: 10834, 0.00258459/step, 4.20785 hours remaining, 205.792969 MB of memory in use. ENERGY: 4139000 637.6517 1928.5752 1853.2066 115.7139 -212495.7044 17834.2584 0.0000 0.0000 34569.1772 -155557.1214 299.2680 -190126.2986 -155454.7622 299.7690 -227.8212 -194.1421 562550.2952 8.7025 8.7117 PRESSURE: 4140000 -88.7078 -67.4387 48.8275 -67.4385 -104.211 83.1461 48.8281 83.1447 -50.2279 GPRESSURE: 4140000 -108.241 -114.23 129.639 -17.15 -57.6246 -66.8373 8.35869 200.898 16.2629 PRESSAVG: 4140000 -17.4987 3.81244 -14.1083 3.81243 -3.70216 -5.33848 -14.1083 -5.33848 6.26848 GPRESSAVG: 4140000 -17.2404 4.07171 -14.5358 3.96542 -3.8647 -5.35204 -13.5933 -5.51685 6.15461 TIMING: 4140000 CPU: 10836.5, 0.00258066/step Wall: 10836.5, 0.00258066/step, 4.20074 hours remaining, 206.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4140000 642.5642 1866.5774 1857.4978 100.0528 -213099.7925 18274.4778 0.0000 0.0000 34578.5245 -155780.0980 299.3489 -190358.6225 -155681.2834 299.3930 -81.0488 -49.8674 563723.9803 -4.9775 -4.9835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4140000 WRITING COORDINATES TO RESTART FILE AT STEP 4140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10840.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10840.6 LDB: =============== DONE WITH MIGRATION ================ 10840.6 LDB: ============= START OF LOAD BALANCING ============== 10840.8 LDB: Largest compute 5796 load 0.023339 is 19.5% of average load 0.119543 LDB: Average compute 0.001364 is 1.1% of average load 0.119543 LDB: TIME 10840.8 LOAD: AVG 0.119543 MAX 0.175228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.629 MB LDB: TIME 10840.8 LOAD: AVG 0.119543 MAX 0.175228 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.699 MB LDB: TIME 10840.8 LOAD: AVG 0.119543 MAX 0.175228 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.699 MB LDB: ============== END OF LOAD BALANCING =============== 10840.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10840.9 PRESSURE: 4141000 62.5706 -21.7894 7.44056 -21.7895 -144.46 -187.657 7.44101 -187.656 -20.3072 GPRESSURE: 4141000 110.231 72.7763 -43.2508 -116.657 -108.129 -129.933 78.0762 -161.414 -3.62908 PRESSAVG: 4141000 23.9994 -18.5535 -5.70364 -18.5535 -17.9869 -52.6947 -5.70362 -52.6947 -5.19217 GPRESSAVG: 4141000 24.0365 -18.5597 -5.21511 -18.9873 -18.0199 -52.6472 -5.85442 -52.2462 -5.21959 TIMING: 4141000 CPU: 10839.2, 0.00261212/step Wall: 10839.2, 0.00261212/step, 4.25123 hours remaining, 205.738281 MB of memory in use. ENERGY: 4141000 662.5506 1875.2241 1848.7851 95.9015 -212978.2869 18250.1938 0.0000 0.0000 34690.7335 -155554.8983 300.3203 -190245.6319 -155452.4983 299.4609 -34.0656 -0.5090 562360.7184 0.2735 0.2657 PRESSURE: 4142000 -44.3038 84.5472 7.63194 84.548 -319.844 -50.6991 7.63166 -50.6983 -32.7844 GPRESSURE: 4142000 26.841 131.931 52.2795 57.9359 -342.311 -42.5547 -69.5767 -41.029 17.4635 PRESSAVG: 4142000 -11.6811 -11.7577 -0.791533 -11.7578 16.8725 5.66267 -0.791549 5.66267 3.63832 GPRESSAVG: 4142000 -11.8232 -11.7409 -1.10159 -12.0165 16.8592 5.5719 -0.427117 5.87404 3.91641 TIMING: 4142000 CPU: 10841.7, 0.00257175/step Wall: 10841.7, 0.00257175/step, 4.18481 hours remaining, 205.808594 MB of memory in use. ENERGY: 4142000 660.0453 1839.8355 1845.0246 101.0866 -212608.0945 18010.5459 0.0000 0.0000 34532.7773 -155618.7793 298.9529 -190151.5566 -155522.2560 299.5698 -132.3109 -99.3356 562151.5267 2.9432 2.9841 PRESSURE: 4143000 -225.33 14.9349 59.5914 14.936 -127.087 -120.94 59.5922 -120.94 -17.6618 GPRESSURE: 4143000 -193.828 9.83601 22.2916 44.9201 -114.212 -104.922 64.1769 -70.1841 34.6206 PRESSAVG: 4143000 5.96291 10.7757 0.0468431 10.7757 6.92485 -17.2188 0.0468256 -17.2188 7.37998 GPRESSAVG: 4143000 5.91264 10.7072 -0.380037 11.6412 6.91427 -17.0858 -0.0256704 -17.2348 7.29066 TIMING: 4143000 CPU: 10844.3, 0.00257603/step Wall: 10844.3, 0.00257603/step, 4.19106 hours remaining, 205.808594 MB of memory in use. ENERGY: 4143000 621.5624 1891.6695 1829.3871 112.8986 -212721.8127 17972.7254 0.0000 0.0000 34819.4743 -155474.0954 301.4349 -190293.5697 -155376.0300 299.8006 -123.3595 -91.1397 561817.4239 6.7559 6.7059 PRESSURE: 4144000 -266.414 39.583 10.2806 39.5831 -199.714 23.5682 10.2802 23.5668 110.398 GPRESSURE: 4144000 -230.85 72.926 47.3483 146.049 -175.511 31.5836 -93.1776 12.3175 146.325 PRESSAVG: 4144000 10.9926 21.8956 8.52381 21.8956 -29.4108 -31.8585 8.52382 -31.8585 15.631 GPRESSAVG: 4144000 10.9771 22.2613 8.95951 21.9887 -29.4026 -32.1382 7.62731 -32.2323 15.5142 TIMING: 4144000 CPU: 10846.9, 0.00257273/step Wall: 10846.9, 0.00257273/step, 4.18498 hours remaining, 205.808594 MB of memory in use. ENERGY: 4144000 620.5417 1901.8424 1847.6913 98.6929 -212528.4319 17968.7370 0.0000 0.0000 34642.2568 -155448.6698 299.9007 -190090.9266 -155352.4668 300.4230 -118.5766 -86.6788 564263.9058 -0.9291 -0.9704 LDB: ============= START OF LOAD BALANCING ============== 10850.9 LDB: ============== END OF LOAD BALANCING =============== 10850.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10850.9 LDB: ============= START OF LOAD BALANCING ============== 10851.2 LDB: Largest compute 5796 load 0.022123 is 18.5% of average load 0.119639 LDB: Average compute 0.001363 is 1.1% of average load 0.119639 LDB: TIME 10851.2 LOAD: AVG 0.119639 MAX 0.172342 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.551 MB LDB: TIME 10851.2 LOAD: AVG 0.119639 MAX 0.172342 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: TIME 10851.2 LOAD: AVG 0.119639 MAX 0.172342 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: ============== END OF LOAD BALANCING =============== 10851.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10851.2 PRESSURE: 4145000 -247.308 -277.238 -6.58013 -277.237 -277.934 71.3707 -6.57956 71.3696 294.47 GPRESSURE: 4145000 -221.127 -193.477 -66.8102 -287.518 -208.601 92.1265 15.0284 76.4044 285.781 PRESSAVG: 4145000 -11.1143 -7.38701 -17.9038 -7.38702 -48.4712 3.65034 -17.9038 3.65031 40.1168 GPRESSAVG: 4145000 -10.9725 -7.41107 -18.0327 -7.59904 -48.5961 4.26868 -17.3212 3.37199 40.1254 TIMING: 4145000 CPU: 10849.5, 0.0025871/step Wall: 10849.5, 0.0025871/step, 4.20764 hours remaining, 206.503906 MB of memory in use. ENERGY: 4145000 618.8430 1959.9797 1832.7278 113.9776 -212861.2841 18183.4821 0.0000 0.0000 34361.8620 -155790.4120 297.4733 -190152.2739 -155700.6984 299.2854 -76.9241 -47.9824 563593.3327 -6.4896 -6.4810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4145000 WRITING COORDINATES TO RESTART FILE AT STEP 4145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4146000 361.4 -57.6014 -106.265 -57.5996 216.8 -3.27409 -106.266 -3.27477 112.837 GPRESSURE: 4146000 413.367 -20.8376 -113.706 17.9961 257.872 22.9247 -163.667 -4.11391 117.488 PRESSAVG: 4146000 -8.6292 -7.67468 -26.8344 -7.67467 21.2477 -4.48778 -26.8344 -4.48779 -20.8593 GPRESSAVG: 4146000 -8.68365 -7.85259 -27.1049 -8.07393 21.5352 -4.7706 -26.9259 -4.12927 -20.8056 TIMING: 4146000 CPU: 10852.1, 0.0026434/step Wall: 10852.1, 0.0026434/step, 4.29846 hours remaining, 206.925781 MB of memory in use. ENERGY: 4146000 695.4700 1869.7589 1828.9301 119.0989 -213245.9305 18490.2768 0.0000 0.0000 34551.1200 -155691.2758 299.1117 -190242.3958 -155595.9768 299.1346 230.3455 262.9090 561207.0233 -2.7469 -2.6514 PRESSURE: 4147000 -108.787 -16.8343 16.24 -16.8346 -50.7266 -4.08588 16.2379 -4.08677 -234.727 GPRESSURE: 4147000 -117.73 -116.65 14.1138 10.1363 25.4053 0.927423 11.8645 24.6248 -201.954 PRESSAVG: 4147000 -6.3312 -7.61721 4.34008 -7.61721 48.0833 11.9602 4.34005 11.9601 -12.4685 GPRESSAVG: 4147000 -6.30106 -7.4037 4.21464 -7.53071 48.0523 11.9537 4.42026 12.0997 -12.4641 TIMING: 4147000 CPU: 10854.7, 0.00257611/step Wall: 10854.7, 0.00257611/step, 4.18833 hours remaining, 206.996094 MB of memory in use. ENERGY: 4147000 649.8142 1921.4416 1853.3133 108.2857 -212840.3548 17987.2720 0.0000 0.0000 34573.1300 -155747.0979 299.3022 -190320.2279 -155646.0099 299.6489 -131.4134 -98.0931 563839.6789 9.7612 9.7624 PRESSURE: 4148000 -114.017 30.8742 36.8134 30.8756 -39.4146 132.007 36.8122 132.007 -443.346 GPRESSURE: 4148000 -106.555 39.9667 -17.2676 23.5271 -0.523398 155.779 94.5969 42.4423 -380.56 PRESSAVG: 4148000 0.86338 6.24215 -12.1241 6.24217 15.9569 19.2856 -12.1241 19.2856 4.8509 GPRESSAVG: 4148000 0.944386 6.47693 -11.1822 6.26644 15.9092 18.8875 -12.0106 19.0889 4.82999 TIMING: 4148000 CPU: 10857.3, 0.00257952/step Wall: 10857.3, 0.00257952/step, 4.19316 hours remaining, 206.996094 MB of memory in use. ENERGY: 4148000 649.0631 1899.5029 1856.6933 118.4385 -212536.2582 17771.5179 0.0000 0.0000 34617.6806 -155623.3620 299.6879 -190241.0426 -155521.4319 299.4539 -198.9260 -162.5461 562015.4464 7.2237 7.2278 LDB: ============= START OF LOAD BALANCING ============== 10861.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10861.3 LDB: =============== DONE WITH MIGRATION ================ 10861.3 LDB: ============= START OF LOAD BALANCING ============== 10861.5 LDB: Largest compute 5796 load 0.023044 is 19.3% of average load 0.119548 LDB: Average compute 0.001360 is 1.1% of average load 0.119548 LDB: TIME 10861.5 LOAD: AVG 0.119548 MAX 0.170983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.414 MB LDB: TIME 10861.5 LOAD: AVG 0.119548 MAX 0.170983 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.418 MB LDB: TIME 10861.5 LOAD: AVG 0.119548 MAX 0.170983 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10861.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10861.6 PRESSURE: 4149000 -103.142 -53.2174 202.302 -53.2166 42.7849 -49.2776 202.301 -49.2774 -218.128 GPRESSURE: 4149000 -64.5311 -85.1236 237.677 -12.6227 77.8493 -107.19 164.899 -22.6266 -177.482 PRESSAVG: 4149000 -31.6786 23.4047 16.7466 23.4047 66.301 15.9201 16.7466 15.9202 -18.455 GPRESSAVG: 4149000 -31.7185 22.9837 16.531 23.6292 66.4245 16.105 16.6263 16.325 -18.4272 TIMING: 4149000 CPU: 10859.9, 0.00259237/step Wall: 10859.9, 0.00259237/step, 4.21331 hours remaining, 205.925781 MB of memory in use. ENERGY: 4149000 656.5576 1896.0537 1839.2941 112.4733 -212810.2006 18075.9271 0.0000 0.0000 34436.0059 -155793.8889 298.1151 -190229.8948 -155697.4364 299.1519 -92.8284 -54.7213 562434.5651 5.3891 5.4263 PRESSURE: 4150000 79.1588 -95.1355 -172.788 -95.1343 124.481 -120.259 -172.788 -120.26 -174.223 GPRESSURE: 4150000 137.836 -21.3183 -232.172 -49.0322 148.966 -195.931 -160.936 -78.4468 -163.364 PRESSAVG: 4150000 -21.8899 -3.71695 31.2962 -3.71697 5.83372 -22.3801 31.2962 -22.3801 10.547 GPRESSAVG: 4150000 -22.0297 -3.79351 31.8702 -3.38516 5.51899 -22.414 30.9947 -22.7759 10.8354 TIMING: 4150000 CPU: 10862.4, 0.00257652/step Wall: 10862.4, 0.00257652/step, 4.18685 hours remaining, 206.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4150000 655.2801 1910.2546 1828.9787 114.8013 -212750.6147 18106.0948 0.0000 0.0000 34552.3874 -155582.8178 299.1227 -190135.2052 -155487.1397 299.4259 9.8056 41.1458 562487.0178 -1.8364 -1.8918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4150000 WRITING COORDINATES TO RESTART FILE AT STEP 4150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4151000 -2.44704 171.529 15.7174 171.528 -28.7236 191.459 15.7177 191.458 -183.191 GPRESSURE: 4151000 30.9759 129.707 -2.19149 128.452 -5.1519 222.412 95.965 198.821 -134.092 PRESSAVG: 4151000 7.93504 -16.9978 -15.0726 -16.9978 -12.5232 21.7884 -15.0726 21.7884 20.7513 GPRESSAVG: 4151000 7.90074 -16.9219 -15.5475 -17.6114 -12.2597 21.8456 -14.8 22.1078 20.4146 TIMING: 4151000 CPU: 10865, 0.00262178/step Wall: 10865, 0.00262178/step, 4.25966 hours remaining, 206.199219 MB of memory in use. ENERGY: 4151000 662.0936 1838.8987 1826.3815 122.6571 -212582.4210 18083.4188 0.0000 0.0000 34389.7443 -155659.2270 297.7147 -190048.9713 -155574.2525 299.3493 -71.4540 -36.0892 562157.3283 5.3877 5.3519 PRESSURE: 4152000 38.2226 -246.004 -53.9548 -246.004 -425.224 42.9634 -53.9542 42.9635 -145.251 GPRESSURE: 4152000 71.9002 -219.996 -37.2487 -266.641 -438.41 45.9751 -133.685 69.413 -73.1221 PRESSAVG: 4152000 18.24 -19.2923 16.7214 -19.2922 -24.016 6.40135 16.7214 6.40135 9.80741 GPRESSAVG: 4152000 18.0989 -19.2466 16.6557 -19.1439 -23.9502 6.93592 17.0979 6.16965 9.76649 TIMING: 4152000 CPU: 10867.6, 0.00257469/step Wall: 10867.6, 0.00257469/step, 4.18243 hours remaining, 206.199219 MB of memory in use. ENERGY: 4152000 681.1642 1851.1910 1840.6452 114.6374 -212419.3356 17787.7725 0.0000 0.0000 34721.2290 -155422.6963 300.5843 -190143.9253 -155326.7910 299.4981 -177.4175 -146.5438 563990.1001 1.3438 1.3050 LDB: ============= START OF LOAD BALANCING ============== 10871.6 LDB: ============== END OF LOAD BALANCING =============== 10871.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10871.6 LDB: ============= START OF LOAD BALANCING ============== 10871.9 LDB: Largest compute 5796 load 0.023585 is 19.7% of average load 0.119606 LDB: Average compute 0.001358 is 1.1% of average load 0.119606 LDB: TIME 10871.9 LOAD: AVG 0.119606 MAX 0.172279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.73 MB LDB: TIME 10871.9 LOAD: AVG 0.119606 MAX 0.172279 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.73 MB LDB: TIME 10871.9 LOAD: AVG 0.119606 MAX 0.172279 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10871.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10871.9 PRESSURE: 4153000 57.7383 36.6011 -126.439 36.6014 -109.944 85.3618 -126.438 85.3616 -89.6246 GPRESSURE: 4153000 67.1602 68.1363 -118.494 2.8642 -70.578 80.409 -131.053 100.697 -40.9445 PRESSAVG: 4153000 -1.35632 -8.45162 -33.0404 -8.4516 10.904 8.84612 -33.0404 8.84612 -0.394213 GPRESSAVG: 4153000 -1.45926 -8.26662 -32.7227 -9.02026 10.7658 8.78987 -33.3721 8.89447 -0.327256 TIMING: 4153000 CPU: 10870.2, 0.00259582/step Wall: 10870.2, 0.00259582/step, 4.21605 hours remaining, 205.992188 MB of memory in use. ENERGY: 4153000 658.6890 1862.5906 1831.9443 106.9865 -212892.7002 18222.0487 0.0000 0.0000 34669.7094 -155540.7317 300.1383 -190210.4411 -155447.4038 300.0651 -47.2766 -14.7874 561130.7154 3.0512 2.9931 PRESSURE: 4154000 -76.6967 116.11 -107.574 116.109 -43.3803 50.2677 -107.574 50.268 -103.455 GPRESSURE: 4154000 -50.6414 87.7639 -135.636 153.547 -13.1973 36.3283 -85.555 100.205 -60.7393 PRESSAVG: 4154000 -0.117144 -16.4697 4.79 -16.4696 -6.48184 15.644 4.79 15.6439 3.9617 GPRESSAVG: 4154000 -0.110959 -16.4118 4.64436 -16.0103 -6.42603 15.3388 4.64148 15.9202 3.8963 TIMING: 4154000 CPU: 10872.8, 0.00258375/step Wall: 10872.8, 0.00258375/step, 4.19572 hours remaining, 206.050781 MB of memory in use. ENERGY: 4154000 639.4275 1933.0571 1833.1235 108.8511 -212552.5774 17857.7494 0.0000 0.0000 34511.8892 -155668.4797 298.7721 -190180.3689 -155573.3968 299.5502 -74.5107 -41.5260 562469.6462 -0.8791 -0.8802 PRESSURE: 4155000 -159.165 -68.1299 -86.0868 -68.1294 -130.375 6.92381 -86.0853 6.92502 -2.26675 GPRESSURE: 4155000 -130.841 -149.526 -65.711 -125.239 -83.6859 32.6445 -31.96 -40.4537 30.0528 PRESSAVG: 4155000 -7.0027 18.5323 -9.0247 18.5323 -10.8072 -27.0732 -9.02469 -27.0733 19.9975 GPRESSAVG: 4155000 -6.94276 18.2646 -9.2451 18.257 -10.8305 -26.5387 -8.63538 -27.5493 20.1722 TIMING: 4155000 CPU: 10875.4, 0.00258188/step Wall: 10875.4, 0.00258188/step, 4.19197 hours remaining, 206.050781 MB of memory in use. ENERGY: 4155000 667.0782 1862.5021 1848.2008 91.5840 -213293.1639 18242.4016 0.0000 0.0000 34695.6652 -155885.7321 300.3630 -190581.3973 -155790.1957 298.4823 -97.2689 -61.4915 563409.6059 0.7292 0.7996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4155000 WRITING COORDINATES TO RESTART FILE AT STEP 4155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4156000 -162.255 -22.2869 -16.3274 -22.2885 -121.749 28.8551 -16.3288 28.8546 -198.316 GPRESSURE: 4156000 -137.165 -72.4132 -17.5186 -15.9545 -96.4319 25.8683 16.5184 71.5824 -159.294 PRESSAVG: 4156000 -5.35859 6.86229 23.3993 6.86229 10.0325 -5.83291 23.3993 -5.8329 6.68947 GPRESSAVG: 4156000 -5.3685 6.91937 23.5958 7.10661 10.2902 -6.62186 23.4507 -5.28118 6.52806 TIMING: 4156000 CPU: 10878.1, 0.00274745/step Wall: 10878.1, 0.00274745/step, 4.46002 hours remaining, 206.187500 MB of memory in use. ENERGY: 4156000 634.5940 1871.8450 1851.0470 120.6179 -212924.9920 18016.2322 0.0000 0.0000 34647.4382 -155783.2176 299.9455 -190430.6558 -155686.6589 298.9893 -160.7732 -130.9638 562573.2000 3.7878 3.8166 LDB: ============= START OF LOAD BALANCING ============== 10882.2 LDB: ============== END OF LOAD BALANCING =============== 10882.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10882.2 LDB: ============= START OF LOAD BALANCING ============== 10882.4 LDB: Largest compute 5774 load 0.022849 is 19.1% of average load 0.119626 LDB: Average compute 0.001362 is 1.1% of average load 0.119626 LDB: TIME 10882.4 LOAD: AVG 0.119626 MAX 0.173426 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.902 MB LDB: TIME 10882.4 LOAD: AVG 0.119626 MAX 0.173426 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.109 MB LDB: TIME 10882.4 LOAD: AVG 0.119626 MAX 0.173426 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.109 MB LDB: ============== END OF LOAD BALANCING =============== 10882.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10882.4 PRESSURE: 4157000 -136.174 69.7317 -104.271 69.7303 -254.627 10.4628 -104.271 10.4639 -298.877 GPRESSURE: 4157000 -146.722 105.932 -64.4279 149.625 -188.864 87.9548 -121.09 14.6031 -251.298 PRESSAVG: 4157000 13.7349 13.9786 17.0103 13.9786 6.1108 -8.53216 17.0103 -8.53217 -2.55501 GPRESSAVG: 4157000 13.8826 14.1464 17.4601 13.8885 6.09518 -8.38824 16.5763 -8.81107 -2.72905 TIMING: 4157000 CPU: 10880.7, 0.00259398/step Wall: 10880.7, 0.00259398/step, 4.21017 hours remaining, 205.222656 MB of memory in use. ENERGY: 4157000 643.8329 1874.1285 1839.2230 110.4167 -212676.9903 17795.8498 0.0000 0.0000 34584.7363 -155828.8031 299.4027 -190413.5394 -155734.4052 299.0776 -229.8925 -195.6281 561956.1457 5.7636 5.7496 PRESSURE: 4158000 -136.738 97.5401 53.8135 97.54 -237.678 64.5682 53.814 64.569 -130.086 GPRESSURE: 4158000 -143.769 143.827 55.213 110.625 -182.563 117.737 90.4011 81.5929 -72.8584 PRESSAVG: 4158000 7.38856 1.41593 -12.9181 1.41593 -8.00436 1.28179 -12.9181 1.2819 11.7807 GPRESSAVG: 4158000 7.15304 1.61897 -13.4948 1.90102 -8.07205 1.33316 -12.5765 1.20437 12.1726 TIMING: 4158000 CPU: 10883.3, 0.00257906/step Wall: 10883.3, 0.00257906/step, 4.18524 hours remaining, 205.523438 MB of memory in use. ENERGY: 4158000 668.0769 1895.3376 1827.6546 106.0030 -212543.7043 17866.2200 0.0000 0.0000 34685.5311 -155494.8812 300.2753 -190180.4123 -155406.1600 299.7858 -168.1671 -133.0634 559829.6730 3.7216 3.7512 PRESSURE: 4159000 -161.859 196.81 25.9361 196.809 28.7487 -28.9649 25.9361 -28.9654 -106.863 GPRESSURE: 4159000 -159.782 141.916 83.8147 239.39 87.6993 -65.117 -15.1872 -70.9185 -85.4154 PRESSAVG: 4159000 8.6311 3.94465 23.1194 3.94468 -8.98664 3.65812 23.1194 3.65807 9.00116 GPRESSAVG: 4159000 8.79547 3.20976 23.539 4.03002 -9.02646 3.40509 22.8513 3.60916 8.72535 TIMING: 4159000 CPU: 10885.9, 0.00258111/step Wall: 10885.9, 0.00258111/step, 4.18784 hours remaining, 205.726562 MB of memory in use. ENERGY: 4159000 632.6393 1841.8738 1851.6534 102.3374 -212833.9682 18045.0977 0.0000 0.0000 34546.5305 -155813.8360 299.0720 -190360.3665 -155715.3431 299.5301 -79.9913 -52.4993 563302.8119 2.8819 2.8315 PRESSURE: 4160000 -55.2723 -7.23988 -137.507 -7.23928 57.1312 22.0192 -137.506 22.0192 134.684 GPRESSURE: 4160000 -9.01592 74.7568 -125.441 -5.32239 142.332 3.17292 -117.161 65.1789 115.297 PRESSAVG: 4160000 13.1533 20.863 15.2848 20.863 5.31656 21.1404 15.2848 21.1405 2.28243 GPRESSAVG: 4160000 12.9731 21.104 14.5548 20.7027 5.10004 21.0232 15.6984 21.0439 2.38932 TIMING: 4160000 CPU: 10888.5, 0.00258211/step Wall: 10888.5, 0.00258211/step, 4.18876 hours remaining, 205.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4160000 646.9411 1891.1398 1853.1994 109.1847 -212964.2546 18243.9617 0.0000 0.0000 34549.2147 -155670.6133 299.0952 -190219.8280 -155578.9694 299.4586 45.5142 82.8709 562403.7829 6.9174 6.8208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4160000 WRITING COORDINATES TO RESTART FILE AT STEP 4160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10892.6 LDB: ============== END OF LOAD BALANCING =============== 10892.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10892.6 LDB: ============= START OF LOAD BALANCING ============== 10892.8 LDB: Largest compute 5796 load 0.023396 is 19.6% of average load 0.119643 LDB: Average compute 0.001365 is 1.1% of average load 0.119643 LDB: TIME 10892.8 LOAD: AVG 0.119643 MAX 0.174364 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.965 MB LDB: TIME 10892.8 LOAD: AVG 0.119643 MAX 0.174364 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.984 MB LDB: TIME 10892.8 LOAD: AVG 0.119643 MAX 0.174364 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10892.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10892.8 PRESSURE: 4161000 -46.9008 69.0138 28.3625 69.0145 297.797 -59.7679 28.363 -59.7678 203.532 GPRESSURE: 4161000 -2.8554 92.747 -38.9169 14.402 343.477 -45.4965 42.3136 -116.016 205.949 PRESSAVG: 4161000 -7.18925 24.957 8.6601 24.957 17.972 -24.015 8.66006 -24.015 -19.0245 GPRESSAVG: 4161000 -7.11726 25.3311 9.03915 24.5237 18.0495 -23.3467 8.64964 -23.938 -19.0462 TIMING: 4161000 CPU: 10891.1, 0.00267683/step Wall: 10891.1, 0.00267683/step, 4.34166 hours remaining, 205.253906 MB of memory in use. ENERGY: 4161000 630.8531 1841.0695 1859.4281 94.3356 -213197.9654 18345.4343 0.0000 0.0000 34534.0959 -155892.7488 298.9643 -190426.8448 -155804.6284 298.9918 151.4762 182.1902 561580.9142 -2.7472 -2.7047 PRESSURE: 4162000 -63.1164 60.0939 26.3137 60.0942 94.1931 140.883 26.3135 140.883 -160.6 GPRESSURE: 4162000 5.34614 85.8938 23.6311 7.64785 63.1882 173.38 -18.9622 91.3433 -102.835 PRESSAVG: 4162000 16.173 13.4857 -11.8117 13.4857 -27.061 24.0013 -11.8117 24.0013 4.16379 GPRESSAVG: 4162000 15.8341 13.7039 -11.7922 13.6709 -27.1494 23.3441 -11.9262 24.3485 4.38451 TIMING: 4162000 CPU: 10893.7, 0.00258655/step Wall: 10893.7, 0.00258655/step, 4.19452 hours remaining, 205.253906 MB of memory in use. ENERGY: 4162000 647.3972 1836.6904 1868.6424 100.8475 -213130.0938 18178.1634 0.0000 0.0000 34532.7567 -155965.5962 298.9527 -190498.3529 -155872.2897 298.5713 -43.1746 -11.4335 561996.8736 -2.2414 -2.3103 PRESSURE: 4163000 -242.741 37.0571 0.847881 37.0562 15.036 -24.1464 0.847211 -24.1458 -317.687 GPRESSURE: 4163000 -203.12 -9.74571 -60.2081 106.743 29.6023 -103.822 15.0466 38.9056 -265.798 PRESSAVG: 4163000 -14.7299 -8.68729 10.4782 -8.68726 29.1685 21.5014 10.4782 21.5014 -2.50484 GPRESSAVG: 4163000 -14.5091 -9.10472 10.3052 -8.62007 29.0392 21.4235 10.3531 21.1623 -2.66106 TIMING: 4163000 CPU: 10896.3, 0.00257596/step Wall: 10896.3, 0.00257595/step, 4.17662 hours remaining, 205.253906 MB of memory in use. ENERGY: 4163000 593.9626 1870.8132 1805.3389 99.8650 -212731.6468 17889.1750 0.0000 0.0000 34510.8461 -155961.6460 298.7630 -190472.4921 -155872.7333 298.7099 -181.7971 -146.4383 560749.8839 3.9779 3.9564 PRESSURE: 4164000 -26.046 164.909 -54.8721 164.908 214.551 -63.6392 -54.8721 -63.6393 -50.4466 GPRESSURE: 4164000 -31.1834 192.729 -66.2046 220.453 286.48 -40.524 -119.473 -38.1077 -18.4058 PRESSAVG: 4164000 -30.7434 -22.4973 -6.69534 -22.4973 38.0862 1.50651 -6.69535 1.50647 -2.81529 GPRESSAVG: 4164000 -30.8203 -22.4773 -6.05486 -22.7351 38.4016 2.10089 -6.59617 1.84438 -2.94478 TIMING: 4164000 CPU: 10898.9, 0.00258459/step Wall: 10898.9, 0.00258459/step, 4.1899 hours remaining, 205.253906 MB of memory in use. ENERGY: 4164000 673.1107 1865.2268 1837.1207 101.2827 -213105.1044 18185.2008 0.0000 0.0000 34543.0714 -155900.0913 299.0420 -190443.1626 -155805.4404 298.3087 46.0196 78.9636 561784.6050 1.5091 1.5455 LDB: ============= START OF LOAD BALANCING ============== 10902.9 LDB: ============== END OF LOAD BALANCING =============== 10902.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10902.9 LDB: ============= START OF LOAD BALANCING ============== 10903.2 LDB: Largest compute 5796 load 0.022486 is 18.8% of average load 0.119588 LDB: Average compute 0.001358 is 1.1% of average load 0.119588 LDB: TIME 10903.2 LOAD: AVG 0.119588 MAX 0.173262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 10903.2 LOAD: AVG 0.119588 MAX 0.173262 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: TIME 10903.2 LOAD: AVG 0.119588 MAX 0.173262 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: ============== END OF LOAD BALANCING =============== 10903.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10903.2 PRESSURE: 4165000 87.9046 -34.5165 -63.3002 -34.5158 206.758 -25.4474 -63.3002 -25.4477 127.633 GPRESSURE: 4165000 114.231 -27.1913 -89.4664 -17.2039 235.199 -1.71076 9.28846 -70.9677 176.886 PRESSAVG: 4165000 -24.0838 -14.2933 -18.4964 -14.2933 65.1331 31.7946 -18.4964 31.7946 -28.8273 GPRESSAVG: 4165000 -23.7035 -14.1613 -18.8576 -14.0376 64.9124 31.6414 -18.7333 31.2458 -28.8413 TIMING: 4165000 CPU: 10901.5, 0.00259183/step Wall: 10901.5, 0.00259183/step, 4.20093 hours remaining, 205.480469 MB of memory in use. ENERGY: 4165000 644.2481 1927.3634 1843.8604 103.4802 -213329.1852 18401.4957 0.0000 0.0000 34602.0087 -155806.7286 299.5522 -190408.7373 -155721.7135 299.4248 140.7653 175.4387 561485.0471 4.0740 4.1225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4165000 WRITING COORDINATES TO RESTART FILE AT STEP 4165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4166000 91.9712 55.8147 32.2884 55.8144 -87.217 -51.7934 32.2886 -51.7935 196.035 GPRESSURE: 4166000 152.761 -117.094 -9.5564 88.5169 -11.0926 -61.5575 -74.1775 -63.2024 172.608 PRESSAVG: 4166000 35.7115 15.9852 -23.3681 15.9852 -9.10588 9.83786 -23.3681 9.83794 -10.5161 GPRESSAVG: 4166000 35.5 16.3806 -23.615 15.7325 -9.3268 9.59506 -23.0446 9.92124 -10.1504 TIMING: 4166000 CPU: 10904.1, 0.0026007/step Wall: 10904.1, 0.0026007/step, 4.21457 hours remaining, 205.550781 MB of memory in use. ENERGY: 4166000 646.1035 1897.8926 1849.1835 115.2758 -212696.6541 18237.7431 0.0000 0.0000 34651.1520 -155299.3036 299.9777 -189950.4556 -155207.8814 300.2189 66.9296 104.7589 560796.8794 5.3632 5.3409 PRESSURE: 4167000 44.6888 -113.47 52.261 -113.47 81.2993 90.0955 52.2622 90.0966 -13.9273 GPRESSURE: 4167000 71.5155 -91.3584 125.132 -41.4919 154.229 -21.658 -57.4583 156.908 -10.5451 PRESSAVG: 4167000 -29.106 -20.2122 5.17558 -20.2122 10.7425 -4.30184 5.17556 -4.30182 36.0644 GPRESSAVG: 4167000 -28.8522 -20.7992 5.22422 -20.2667 10.7592 -4.30875 4.24722 -4.34247 35.9738 TIMING: 4167000 CPU: 10906.7, 0.00258025/step Wall: 10906.7, 0.00258025/step, 4.18073 hours remaining, 205.550781 MB of memory in use. ENERGY: 4167000 608.1058 1866.5211 1875.3687 126.5199 -212715.2521 18126.5851 0.0000 0.0000 34339.8364 -155772.3151 297.2826 -190112.1515 -155675.4973 299.1158 37.3536 71.7332 561724.7261 5.9003 5.9603 PRESSURE: 4168000 -109.054 3.13956 -103.692 3.14119 108.725 3.42014 -103.691 3.41784 -114.854 GPRESSURE: 4168000 -80.0462 54.229 -23.2313 -57.0415 125.796 41.7447 -168.034 -25.5328 -59.2817 PRESSAVG: 4168000 -37.0447 6.03512 34.3811 6.0351 13.9669 34.3131 34.3812 34.3131 14.9699 GPRESSAVG: 4168000 -36.9882 6.07542 34.8195 6.42737 13.9641 34.2542 34.7603 34.2083 14.9558 TIMING: 4168000 CPU: 10909.2, 0.00257562/step Wall: 10909.2, 0.00257562/step, 4.1725 hours remaining, 205.550781 MB of memory in use. ENERGY: 4168000 631.4986 1880.9269 1841.0702 107.0573 -212874.3389 18218.6686 0.0000 0.0000 34548.1039 -155647.0134 299.0856 -190195.1173 -155556.6324 299.6448 -38.3943 -4.5105 564051.9056 -2.7027 -2.6894 LDB: ============= START OF LOAD BALANCING ============== 10913.3 LDB: ============== END OF LOAD BALANCING =============== 10913.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10913.3 LDB: ============= START OF LOAD BALANCING ============== 10913.5 LDB: Largest compute 5774 load 0.023105 is 19.3% of average load 0.119540 LDB: Average compute 0.001364 is 1.1% of average load 0.119540 LDB: TIME 10913.5 LOAD: AVG 0.11954 MAX 0.172503 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.832 MB LDB: TIME 10913.5 LOAD: AVG 0.11954 MAX 0.172503 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.836 MB LDB: TIME 10913.5 LOAD: AVG 0.11954 MAX 0.172503 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10913.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10913.5 PRESSURE: 4169000 358.019 -54.0512 -93.9524 -54.0493 52.3992 14.8639 -93.9514 14.8627 75.9078 GPRESSURE: 4169000 390.088 -75.3639 -30.0917 -25.3129 128.52 -36.4533 -134.365 49.9696 70.6705 PRESSAVG: 4169000 18.6345 1.11677 -31.4067 1.11678 -35.7921 7.77183 -31.4067 7.77185 -3.74484 GPRESSAVG: 4169000 18.6268 1.80824 -31.5946 0.424157 -35.8453 7.81192 -31.5121 8.35984 -3.72053 TIMING: 4169000 CPU: 10911.8, 0.00258814/step Wall: 10911.8, 0.00258814/step, 4.19207 hours remaining, 205.734375 MB of memory in use. ENERGY: 4169000 600.3482 1889.2787 1831.0827 98.4321 -213010.4150 18233.7589 0.0000 0.0000 34642.1386 -155715.3759 299.8997 -190357.5144 -155614.0116 299.5222 162.1087 196.4262 561452.7083 -6.9675 -6.9797 PRESSURE: 4170000 -20.2484 93.7614 -71.8964 93.7609 -257.273 81.6562 -71.8963 81.6568 -0.392829 GPRESSURE: 4170000 34.9699 122.1 -56.063 32.966 -203.591 132.72 -140.742 97.3358 0.523024 PRESSAVG: 4170000 21.8325 15.7312 -9.09033 15.7312 -13.1863 -17.2137 -9.09036 -17.2136 -13.7931 GPRESSAVG: 4170000 21.7885 15.3176 -8.99594 16.3534 -12.8845 -17.2724 -9.10691 -17.4158 -14.0561 TIMING: 4170000 CPU: 10914.4, 0.00257068/step Wall: 10914.4, 0.00257068/step, 4.16307 hours remaining, 205.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4170000 636.1563 1880.0253 1840.7463 102.2137 -212810.3914 18131.7590 0.0000 0.0000 34524.5287 -155694.9620 298.8815 -190219.4908 -155605.6857 299.1480 -92.6380 -56.0327 562905.4072 -1.7157 -1.7174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4170000 WRITING VELOCITIES TO RESTART FILE AT STEP 4170000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4170000 WRITING COORDINATES TO RESTART FILE AT STEP 4170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4171000 -0.866511 -14.4152 4.06521 -14.4165 -85.5395 221.591 4.06493 221.591 -316.245 GPRESSURE: 4171000 49.9328 -31.846 44.366 -18.3902 -66.0318 155.258 -41.1086 172.328 -294.829 PRESSAVG: 4171000 -31.9536 -17.9134 1.78196 -17.9134 21.6379 21.5864 1.78198 21.5864 19.0936 GPRESSAVG: 4171000 -31.8033 -17.3345 1.71278 -17.9849 21.8238 21.1897 1.84557 21.6095 18.8819 TIMING: 4171000 CPU: 10917, 0.00260453/step Wall: 10917, 0.00260453/step, 4.21717 hours remaining, 205.734375 MB of memory in use. ENERGY: 4171000 622.8116 1854.1178 1879.6164 104.7631 -212648.9668 18040.8350 0.0000 0.0000 34410.6294 -155736.1936 297.8955 -190146.8229 -155647.8330 299.1276 -134.2169 -103.6427 563571.6258 2.9260 2.9674 PRESSURE: 4172000 -74.2199 -17.8399 176.002 -17.841 97.0834 58.0624 176.003 58.0638 -188.727 GPRESSURE: 4172000 -35.992 24.355 264.137 -6.19544 151.949 189.198 125.948 -68.1477 -183.736 PRESSAVG: 4172000 24.4686 -16.1353 -2.58508 -16.1353 -8.28475 -17.9169 -2.58509 -17.9168 -22.1483 GPRESSAVG: 4172000 24.4976 -16.5201 -2.7137 -16.2995 -8.45669 -17.0063 -2.69369 -18.0713 -21.9968 TIMING: 4172000 CPU: 10919.6, 0.00259188/step Wall: 10919.6, 0.00259188/step, 4.19597 hours remaining, 206.035156 MB of memory in use. ENERGY: 4172000 641.6695 1820.4579 1837.7413 109.1434 -212597.4427 18282.9631 0.0000 0.0000 34232.4519 -155673.0156 296.3530 -189905.4675 -155580.6302 299.0392 -55.2877 -22.5931 563844.2021 -1.9881 -1.9853 LDB: ============= START OF LOAD BALANCING ============== 10923.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10923.6 LDB: =============== DONE WITH MIGRATION ================ 10923.6 LDB: ============= START OF LOAD BALANCING ============== 10923.9 LDB: Largest compute 5774 load 0.023102 is 19.3% of average load 0.119567 LDB: Average compute 0.001360 is 1.1% of average load 0.119567 LDB: TIME 10923.9 LOAD: AVG 0.119567 MAX 0.170403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 10923.9 LOAD: AVG 0.119567 MAX 0.170403 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: TIME 10923.9 LOAD: AVG 0.119567 MAX 0.170403 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10923.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10923.9 PRESSURE: 4173000 -11.5663 24.5218 -142.39 24.522 -95.1739 138.98 -142.389 138.981 182.188 GPRESSURE: 4173000 36.2287 -0.591465 -102.446 23.3947 -80.0895 108.867 -219.382 169.747 212.163 PRESSAVG: 4173000 -25.5086 0.519662 -7.02871 0.519681 31.7807 21.1882 -7.0287 21.1881 -3.969 GPRESSAVG: 4173000 -25.2113 0.247596 -6.67054 0.66843 31.3511 20.4414 -7.44405 21.1345 -3.88414 TIMING: 4173000 CPU: 10922.2, 0.00259203/step Wall: 10922.2, 0.00259203/step, 4.19549 hours remaining, 204.710938 MB of memory in use. ENERGY: 4173000 631.3527 1827.0375 1811.7346 104.4353 -212948.8602 18218.6782 0.0000 0.0000 34341.6614 -156013.9606 297.2984 -190355.6220 -155918.2156 298.6756 25.1493 56.1007 561781.1280 0.7677 0.7519 PRESSURE: 4174000 -54.1128 8.00781 -38.7002 8.00917 262.327 -52.1751 -38.7009 -52.1763 377.315 GPRESSURE: 4174000 77.7507 -9.03795 -53.2686 28.3618 256.979 36.776 -28.9005 -25.7273 357.479 PRESSAVG: 4174000 -4.13297 27.825 33.6288 27.825 12.8931 17.0105 33.6288 17.0105 2.01807 GPRESSAVG: 4174000 -4.19824 28.0522 33.2632 28.161 13.2085 17.2032 33.9889 17.1525 1.67979 TIMING: 4174000 CPU: 10924.8, 0.00258514/step Wall: 10924.8, 0.00258514/step, 4.18362 hours remaining, 204.710938 MB of memory in use. ENERGY: 4174000 636.1044 1902.3175 1812.1760 104.3428 -213683.7778 18707.6227 0.0000 0.0000 34434.2919 -156086.9225 298.1003 -190521.2144 -155990.9313 298.1072 195.1763 230.7364 561577.7727 3.5927 3.5634 PRESSURE: 4175000 85.4455 118.321 48.3701 118.321 -277.779 147.127 48.3695 147.126 -43.095 GPRESSURE: 4175000 87.3534 115.683 66.5672 44.0965 -248.685 173.908 133.535 167.943 21.1503 PRESSAVG: 4175000 2.64785 21.5363 -5.98035 21.5363 19.1308 9.92425 -5.98038 9.92427 -6.46162 GPRESSAVG: 4175000 2.48675 21.4256 -5.80723 20.9895 19.036 9.33698 -5.91966 9.56689 -6.3221 TIMING: 4175000 CPU: 10927.4, 0.00258621/step Wall: 10927.4, 0.00258621/step, 4.18463 hours remaining, 204.710938 MB of memory in use. ENERGY: 4175000 638.8052 1892.4526 1851.9687 105.7335 -213069.2579 18151.9232 0.0000 0.0000 34573.1686 -155855.2061 299.3026 -190428.3748 -155752.9285 298.6631 -78.4762 -46.7270 562394.2340 5.1057 5.0669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4175000 WRITING COORDINATES TO RESTART FILE AT STEP 4175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4176000 131.736 -6.96741 15.9044 -6.96659 26.7176 -204.377 15.9034 -204.377 409.224 GPRESSURE: 4176000 181.24 88.1391 45.2251 -39.2202 56.2385 -233.621 -32.4859 -218.369 429.584 PRESSAVG: 4176000 7.16056 10.8994 -1.26441 10.8994 -6.16129 -12.2934 -1.26441 -12.2933 1.86199 GPRESSAVG: 4176000 7.32601 11.0578 -1.38166 11.1011 -6.06866 -12.0687 -1.14135 -11.8705 1.91138 TIMING: 4176000 CPU: 10930, 0.00265598/step Wall: 10930, 0.00265598/step, 4.29678 hours remaining, 204.710938 MB of memory in use. ENERGY: 4176000 632.6361 1884.2639 1834.9839 109.9100 -213311.5186 18476.3801 0.0000 0.0000 34832.1212 -155541.2233 301.5444 -190373.3445 -155452.3760 299.2626 189.2258 222.3539 562130.7512 0.9538 1.0562 LDB: ============= START OF LOAD BALANCING ============== 10934 LDB: ============== END OF LOAD BALANCING =============== 10934 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10934 LDB: ============= START OF LOAD BALANCING ============== 10934.3 LDB: Largest compute 5774 load 0.023550 is 19.7% of average load 0.119590 LDB: Average compute 0.001357 is 1.1% of average load 0.119590 LDB: TIME 10934.3 LOAD: AVG 0.11959 MAX 0.173112 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 10934.3 LOAD: AVG 0.11959 MAX 0.173112 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.574 MB LDB: TIME 10934.3 LOAD: AVG 0.11959 MAX 0.173112 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.574 MB LDB: ============== END OF LOAD BALANCING =============== 10934.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10934.3 PRESSURE: 4177000 208.615 93.9097 -4.43 93.9091 -200.688 -83.3166 -4.42968 -83.3153 -269.707 GPRESSURE: 4177000 198.991 84.3583 6.21101 122.247 -115.101 -110.667 -78.798 -78.4996 -229.36 PRESSAVG: 4177000 -5.5658 26.1414 -11.978 26.1414 -5.46246 6.78023 -11.978 6.78021 -10.6772 GPRESSAVG: 4177000 -5.39312 25.8382 -11.9523 26.3185 -5.63578 7.10679 -11.9822 6.49789 -10.6956 TIMING: 4177000 CPU: 10932.6, 0.00259356/step Wall: 10932.6, 0.00259356/step, 4.19508 hours remaining, 205.222656 MB of memory in use. ENERGY: 4177000 656.2992 1936.2828 1823.0436 107.4820 -212647.1781 18152.6583 0.0000 0.0000 34472.9869 -155498.4252 298.4353 -189971.4121 -155411.7067 299.2852 -87.2600 -48.4898 564418.1942 -7.2352 -7.2415 PRESSURE: 4178000 187.46 152.175 18.5083 152.174 -284.919 -183.773 18.5088 -183.774 -11.541 GPRESSURE: 4178000 177.767 161.416 -1.61898 126.231 -252.033 -243.81 44.9172 -123.463 69.223 PRESSAVG: 4178000 3.91482 8.37131 2.55574 8.37132 7.02737 -17.4888 2.55576 -17.4888 -0.211838 GPRESSAVG: 4178000 3.73814 8.09285 2.59792 8.08353 6.91402 -17.8464 2.34431 -17.0534 0.179386 TIMING: 4178000 CPU: 10935.2, 0.00257837/step Wall: 10935.2, 0.00257837/step, 4.16979 hours remaining, 205.425781 MB of memory in use. ENERGY: 4178000 646.5403 1903.6920 1862.5776 96.6761 -212604.9630 17953.9724 0.0000 0.0000 34686.4896 -155455.0150 300.2836 -190141.5047 -155360.3318 299.9031 -36.3336 -1.6810 561865.3858 3.5768 3.6105 PRESSURE: 4179000 -174.457 4.96483 78.426 4.96393 -34.0488 100.379 78.4251 100.377 -124.47 GPRESSURE: 4179000 -98.941 18.6557 93.6743 -50.114 -33.6676 -28.4293 33.6305 158.187 -103.879 PRESSAVG: 4179000 16.2619 -13.9883 1.93941 -13.9883 -13.3954 -8.97144 1.9394 -8.97143 2.94319 GPRESSAVG: 4179000 16.0126 -13.5173 2.11227 -14.3153 -13.2046 -8.48549 1.59714 -9.16861 2.98207 TIMING: 4179000 CPU: 10937.8, 0.00257768/step Wall: 10937.8, 0.00257768/step, 4.16797 hours remaining, 205.425781 MB of memory in use. ENERGY: 4179000 630.7875 1860.9748 1838.7777 108.1509 -211945.6887 17844.7256 0.0000 0.0000 34433.5489 -155228.7233 298.0939 -189662.2722 -155132.3172 300.3235 -110.9922 -78.8293 564260.0912 1.9366 1.9300 PRESSURE: 4180000 40.4724 171.79 -161.053 171.789 150.029 72.0591 -161.053 72.0586 211.386 GPRESSURE: 4180000 28.3098 182.015 -134.983 145.736 182.528 55.9291 -211.647 60.1135 288.373 PRESSAVG: 4180000 -23.2066 1.37862 -21.8688 1.37863 7.4992 -23.9444 -21.8688 -23.9443 17.5496 GPRESSAVG: 4180000 -22.8993 0.94094 -22.1968 1.65508 7.40026 -23.8817 -21.4851 -23.9563 17.2784 TIMING: 4180000 CPU: 10940.3, 0.00257983/step Wall: 10940.3, 0.00257983/step, 4.17072 hours remaining, 205.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4180000 665.2557 1838.8046 1830.2345 112.7013 -212506.9936 18217.2660 0.0000 0.0000 34673.4036 -155169.3278 300.1703 -189842.7315 -155073.2641 300.7174 133.9626 166.4037 563378.6858 0.6141 0.5931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4180000 WRITING COORDINATES TO RESTART FILE AT STEP 4180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10944.4 LDB: ============== END OF LOAD BALANCING =============== 10944.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10944.4 LDB: ============= START OF LOAD BALANCING ============== 10944.6 LDB: Largest compute 5796 load 0.022961 is 19.2% of average load 0.119622 LDB: Average compute 0.001354 is 1.1% of average load 0.119622 LDB: TIME 10944.7 LOAD: AVG 0.119622 MAX 0.1706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 10944.7 LOAD: AVG 0.119622 MAX 0.1706 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.578 MB LDB: TIME 10944.7 LOAD: AVG 0.119622 MAX 0.1706 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10944.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10944.7 PRESSURE: 4181000 -275.535 31.0682 -16.557 31.0676 -53.0721 205.044 -16.5557 205.041 43.0931 GPRESSURE: 4181000 -219.524 10.2744 -58.0066 25.5046 -25.8286 147.571 88.0978 228.194 53.0257 PRESSAVG: 4181000 47.5735 2.32215 4.23115 2.32211 12.6274 5.06338 4.23115 5.06341 -55.9886 GPRESSAVG: 4181000 47.6128 2.35012 4.49991 2.55526 12.1565 4.99512 3.8857 5.0467 -55.6809 TIMING: 4181000 CPU: 10943, 0.0026142/step Wall: 10943, 0.0026142/step, 4.22556 hours remaining, 206.179688 MB of memory in use. ENERGY: 4181000 629.2180 1903.8218 1845.2095 122.1179 -212254.7366 17891.5106 0.0000 0.0000 34833.4629 -155029.3958 301.5560 -189862.8587 -154938.9285 300.3427 -95.1713 -64.1091 563305.5952 1.4041 1.3628 PRESSURE: 4182000 -96.7659 101.393 -231.583 101.393 -255.273 24.4438 -231.584 24.4449 -54.1031 GPRESSURE: 4182000 -75.8158 73.0485 -228.87 139.436 -211.124 98.8897 -262.57 -36.9304 -9.94657 PRESSAVG: 4182000 -15.6867 -17.8252 -38.7646 -17.8252 10.5124 16.9276 -38.7646 16.9276 -2.7942 GPRESSAVG: 4182000 -15.6639 -17.6102 -39.0899 -17.9635 10.4907 16.9698 -38.5268 17.4143 -2.98845 TIMING: 4182000 CPU: 10945.5, 0.00258249/step Wall: 10945.5, 0.00258249/step, 4.1736 hours remaining, 206.644531 MB of memory in use. ENERGY: 4182000 658.0862 1857.4106 1835.5151 95.7496 -212615.2403 18171.7047 0.0000 0.0000 34819.3844 -155177.3897 301.4341 -189996.7741 -155082.2951 300.8572 -135.3805 -98.9621 564518.9412 -2.6562 -2.7205 PRESSURE: 4183000 -62.6915 -20.3596 -21.5009 -20.3592 388.16 -225.746 -21.5016 -225.748 105.028 GPRESSURE: 4183000 -32.5101 -4.4755 -37.4026 -68.3524 402.494 -241.065 30.4744 -183.068 163.649 PRESSAVG: 4183000 -12.9858 1.61686 -34.9453 1.61687 14.8434 18.0225 -34.9453 18.0225 -15.1444 GPRESSAVG: 4183000 -12.826 1.2132 -34.8724 1.83029 14.9847 18.0517 -35.1226 18.2507 -15.459 TIMING: 4183000 CPU: 10948.1, 0.00258256/step Wall: 10948.1, 0.00258256/step, 4.17298 hours remaining, 206.644531 MB of memory in use. ENERGY: 4183000 609.9872 1919.3265 1837.3931 108.0251 -212706.0685 18416.8766 0.0000 0.0000 34604.2990 -155210.1610 299.5721 -189814.4599 -155118.9873 300.4013 143.4989 177.8778 564321.7685 -4.4289 -4.4334 PRESSURE: 4184000 -158.189 114.921 72.2851 114.92 -189.229 90.3004 72.2854 90.2995 -201.953 GPRESSURE: 4184000 -89.0892 63.8895 126.484 86.9985 -156.297 108.472 43.1808 150.956 -188.123 PRESSAVG: 4184000 2.9416 17.3412 24.7654 17.3413 13.0651 24.7809 24.7654 24.7809 -11.8649 GPRESSAVG: 4184000 2.62325 17.5199 24.6083 16.784 12.8292 24.4561 25.3685 24.4453 -11.1819 TIMING: 4184000 CPU: 10950.7, 0.00258275/step Wall: 10950.7, 0.00258275/step, 4.17257 hours remaining, 206.644531 MB of memory in use. ENERGY: 4184000 640.7417 1927.0163 1859.8894 111.3948 -212227.5367 17730.5723 0.0000 0.0000 34541.8887 -155416.0335 299.0318 -189957.9222 -155316.4179 299.9048 -183.1238 -144.5031 562722.0722 1.3806 1.4235 LDB: ============= START OF LOAD BALANCING ============== 10954.7 LDB: ============== END OF LOAD BALANCING =============== 10954.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10954.7 LDB: ============= START OF LOAD BALANCING ============== 10955 LDB: Largest compute 5796 load 0.022664 is 18.9% of average load 0.119681 LDB: Average compute 0.001356 is 1.1% of average load 0.119681 LDB: TIME 10955 LOAD: AVG 0.119681 MAX 0.17354 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.266 MB LDB: TIME 10955 LOAD: AVG 0.119681 MAX 0.17354 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.469 MB LDB: TIME 10955 LOAD: AVG 0.119681 MAX 0.17354 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.469 MB LDB: ============== END OF LOAD BALANCING =============== 10955 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10955 PRESSURE: 4185000 -15.0892 170.37 106.221 170.37 -93.7982 114.122 106.221 114.12 131.941 GPRESSURE: 4185000 34.9691 137.486 44.2494 206.728 -70.3216 12.7575 134.986 113.072 158.924 PRESSAVG: 4185000 21.6213 -9.70195 22.3981 -9.70194 13.8227 20.2607 22.3981 20.2608 -20.3067 GPRESSAVG: 4185000 21.8176 -9.91424 22.5407 -9.81954 13.812 20.6312 22.1373 20.2839 -20.4267 TIMING: 4185000 CPU: 10953.3, 0.00259334/step Wall: 10953.3, 0.00259334/step, 4.18896 hours remaining, 206.332031 MB of memory in use. ENERGY: 4185000 612.2256 1933.3344 1822.0558 106.2798 -212740.2532 18114.0252 0.0000 0.0000 34588.4598 -155563.8726 299.4350 -190152.3324 -155476.5572 299.4321 7.6845 41.1905 564783.9510 5.0458 5.0677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4185000 WRITING COORDINATES TO RESTART FILE AT STEP 4185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4186000 -188.837 -122.482 -47.6956 -122.483 -4.8975 54.8639 -47.6959 54.8631 18.9393 GPRESSURE: 4186000 -114.153 -106.978 -45.1483 -66.0211 22.181 78.9485 -91.0186 -13.8049 13.3466 PRESSAVG: 4186000 -14.2322 1.77999 -37.2681 1.78 22.684 21.0096 -37.2681 21.0096 5.99191 GPRESSAVG: 4186000 -13.9457 2.14487 -37.4028 1.80064 22.7085 20.9572 -37.2245 21.1284 6.08672 TIMING: 4186000 CPU: 10955.9, 0.00260022/step Wall: 10955.9, 0.00260022/step, 4.19936 hours remaining, 206.574219 MB of memory in use. ENERGY: 4186000 655.6716 1916.8648 1871.5917 112.6859 -212587.2961 17937.5478 0.0000 0.0000 34616.2534 -155476.6808 299.6756 -190092.9343 -155385.6548 299.5863 -58.2649 -26.2086 562336.8569 4.8146 4.9498 PRESSURE: 4187000 79.575 182.581 33.9541 182.581 -82.4183 82.0917 33.9545 82.0923 -82.2952 GPRESSURE: 4187000 76.4312 226.715 13.9402 230.229 -40.3697 90.886 53.4581 60.5604 -11.2181 PRESSAVG: 4187000 -1.85259 34.2783 1.23544 34.2782 11.4779 -6.67555 1.23545 -6.67556 -8.78668 GPRESSAVG: 4187000 -2.01024 34.1978 1.72551 34.5524 11.6365 -6.74345 0.787347 -6.30305 -8.84109 TIMING: 4187000 CPU: 10958.5, 0.00258159/step Wall: 10958.5, 0.00258159/step, 4.16854 hours remaining, 206.574219 MB of memory in use. ENERGY: 4187000 648.8816 1927.8871 1861.7721 109.1381 -212999.2474 18260.7402 0.0000 0.0000 34376.7821 -155814.0462 297.6024 -190190.8283 -155718.9139 299.5312 -28.3795 8.2811 562625.9165 0.2796 0.2617 PRESSURE: 4188000 114.92 105.381 -139.563 105.381 192.6 30.1258 -139.563 30.1272 145.919 GPRESSURE: 4188000 147.663 120.726 -129.403 46.5969 213.489 -21.3456 -112.992 180.699 188.566 PRESSAVG: 4188000 29.376 0.825015 8.3422 0.825015 -8.05223 11.0597 8.34217 11.0597 -11.959 GPRESSAVG: 4188000 29.3871 0.325026 7.55618 1.4111 -7.86016 10.8832 8.7759 11.069 -12.1354 TIMING: 4188000 CPU: 10961.1, 0.00257902/step Wall: 10961.1, 0.00257902/step, 4.16369 hours remaining, 206.574219 MB of memory in use. ENERGY: 4188000 647.6322 1938.2127 1814.5986 112.4062 -213263.1016 18444.0480 0.0000 0.0000 34527.1813 -155779.0225 298.9045 -190306.2038 -155691.9068 298.9095 151.1464 183.2394 562210.5259 3.1216 3.1305 LDB: ============= START OF LOAD BALANCING ============== 10965.1 LDB: ============== END OF LOAD BALANCING =============== 10965.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10965.1 LDB: ============= START OF LOAD BALANCING ============== 10965.3 LDB: Largest compute 5786 load 0.023082 is 19.3% of average load 0.119688 LDB: Average compute 0.001354 is 1.1% of average load 0.119688 LDB: TIME 10965.3 LOAD: AVG 0.119688 MAX 0.17343 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.793 MB LDB: TIME 10965.3 LOAD: AVG 0.119688 MAX 0.17343 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: TIME 10965.3 LOAD: AVG 0.119688 MAX 0.17343 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: ============== END OF LOAD BALANCING =============== 10965.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10965.4 PRESSURE: 4189000 189.277 -237.818 -16.1701 -237.818 -316.518 130.353 -16.1696 130.353 -73.6138 GPRESSURE: 4189000 245.453 -162.097 -115.446 -244.825 -287.667 99.1101 23.3984 207.422 -61.3227 PRESSAVG: 4189000 43.2839 -8.76245 30.1849 -8.76243 -40.4716 17.3708 30.1849 17.3708 4.09617 GPRESSAVG: 4189000 43.4794 -8.33975 30.7572 -9.56444 -40.5675 17.3024 30.0259 17.2302 4.14889 TIMING: 4189000 CPU: 10963.6, 0.00258463/step Wall: 10963.6, 0.00258463/step, 4.17202 hours remaining, 205.332031 MB of memory in use. ENERGY: 4189000 650.4550 1902.7250 1847.4042 118.2856 -213022.5566 18160.8892 0.0000 0.0000 34585.9569 -155756.8407 299.4133 -190342.7976 -155655.4272 299.0209 -66.9516 -34.5124 561112.8838 2.3028 2.3536 PRESSURE: 4190000 -158.506 62.562 -76.5912 62.5627 -96.2842 -35.411 -76.5905 -35.4112 -7.34077 GPRESSURE: 4190000 -118.35 125.158 -22.1661 -10.5601 -54.855 -23.0744 -162.497 -9.66608 4.36644 PRESSAVG: 4190000 -17.7382 -32.9232 -11.9745 -32.9231 -13.6974 12.7987 -11.9745 12.7987 35.1223 GPRESSAVG: 4190000 -17.7996 -32.5195 -12.3352 -33.0735 -13.4594 12.8325 -12.1786 12.4646 34.8745 TIMING: 4190000 CPU: 10966.2, 0.00257384/step Wall: 10966.2, 0.00257384/step, 4.15389 hours remaining, 205.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4190000 626.1019 1902.8244 1837.3735 108.8460 -212586.9012 17931.8302 0.0000 0.0000 34525.7633 -155654.1618 298.8922 -190179.9251 -155549.2977 298.8400 -87.3770 -56.2796 561997.1031 1.2289 1.2052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4190000 WRITING COORDINATES TO RESTART FILE AT STEP 4190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4191000 -16.7786 113.181 -223.064 113.181 395.695 135.649 -223.064 135.65 4.97986 GPRESSURE: 4191000 -22.7711 62.634 -211.011 41.1437 403.884 119.786 -228.991 133.815 112.882 PRESSAVG: 4191000 4.4761 5.22235 16.6821 5.22236 8.24363 16.3618 16.6821 16.3618 2.47822 GPRESSAVG: 4191000 4.72023 4.89339 16.5268 5.54307 8.2365 16.5673 16.8395 16.5863 2.27745 TIMING: 4191000 CPU: 10968.9, 0.00268889/step Wall: 10968.9, 0.00268889/step, 4.33883 hours remaining, 205.632812 MB of memory in use. ENERGY: 4191000 642.7420 1936.7865 1814.1589 106.0439 -213156.2790 18399.5828 0.0000 0.0000 34529.1852 -155727.7798 298.9218 -190256.9650 -155637.7023 299.1625 127.9653 164.6650 560025.0950 5.0660 5.0781 PRESSURE: 4192000 -63.1611 -163.493 -44.0063 -163.492 8.81144 -46.4334 -44.0069 -46.4341 -28.7919 GPRESSURE: 4192000 -35.6256 -174.92 -107.269 -135.23 84.6388 -22.0101 53.6504 -166.555 -43.4176 PRESSAVG: 4192000 0.1407 10.8572 7.86074 10.8571 21.5046 -14.9135 7.86072 -14.9136 -12.2681 GPRESSAVG: 4192000 0.0789238 10.7505 8.30187 10.7717 21.8411 -14.9204 7.77594 -15.1199 -12.3698 TIMING: 4192000 CPU: 10971.5, 0.00257867/step Wall: 10971.5, 0.00257867/step, 4.16025 hours remaining, 205.632812 MB of memory in use. ENERGY: 4192000 633.4272 1856.2025 1844.0524 107.2820 -212681.0556 17938.3520 0.0000 0.0000 34630.6749 -155671.0647 299.8004 -190301.7395 -155578.3913 299.2498 -27.7139 1.8652 560702.8713 3.1257 3.1834 LDB: ============= START OF LOAD BALANCING ============== 10975.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10975.5 LDB: =============== DONE WITH MIGRATION ================ 10975.5 LDB: ============= START OF LOAD BALANCING ============== 10975.8 LDB: Largest compute 5786 load 0.022632 is 18.9% of average load 0.119649 LDB: Average compute 0.001358 is 1.1% of average load 0.119649 LDB: TIME 10975.8 LOAD: AVG 0.119649 MAX 0.173693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.078 MB LDB: TIME 10975.8 LOAD: AVG 0.119649 MAX 0.173693 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.082 MB LDB: TIME 10975.8 LOAD: AVG 0.119649 MAX 0.173693 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10975.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10975.8 PRESSURE: 4193000 -120.242 -184.711 118.499 -184.711 -385.872 -99.0822 118.498 -99.0823 -123.237 GPRESSURE: 4193000 -73.2231 -169.194 192.616 -137.076 -365.624 -113.823 69.0985 -176.659 -90.3904 PRESSAVG: 4193000 2.69697 -35.0593 3.02264 -35.0593 -6.90325 8.85049 3.02266 8.85051 5.36553 GPRESSAVG: 4193000 2.61699 -35.1913 2.79433 -34.7972 -7.16702 8.34771 2.85715 9.10107 5.8213 TIMING: 4193000 CPU: 10974.1, 0.00259237/step Wall: 10974.1, 0.00259237/step, 4.18164 hours remaining, 205.394531 MB of memory in use. ENERGY: 4193000 650.0532 1875.8866 1833.0664 110.4772 -212279.8428 17904.2186 0.0000 0.0000 34381.3638 -155524.7770 297.6421 -189906.1408 -155432.9007 299.3674 -209.7838 -176.4125 565191.8822 0.3864 0.4238 PRESSURE: 4194000 -108.339 183.431 65.7638 183.433 115.896 -116.135 65.7645 -116.137 -95.9919 GPRESSURE: 4194000 -0.544244 203.967 61.2752 121.241 107.177 -154.978 78.5432 -4.47143 -89.0181 PRESSAVG: 4194000 -0.665462 -7.47226 4.31506 -7.4722 -26.444 14.9146 4.31506 14.9147 8.5794 GPRESSAVG: 4194000 -0.495647 -7.48339 4.23408 -7.39433 -26.2444 14.7375 4.67467 14.6367 8.22868 TIMING: 4194000 CPU: 10976.7, 0.00257935/step Wall: 10976.7, 0.00257935/step, 4.15992 hours remaining, 205.394531 MB of memory in use. ENERGY: 4194000 643.9261 1898.0307 1830.9615 105.4374 -213000.1724 18124.2890 0.0000 0.0000 34657.4186 -155740.1091 300.0319 -190397.5276 -155645.1985 299.2672 -29.4783 5.8715 562072.4303 -6.1767 -6.1705 PRESSURE: 4195000 -21.7006 14.3266 98.0346 14.327 49.7825 104.035 98.0341 104.036 102.93 GPRESSURE: 4195000 -22.2999 31.6324 143.228 46.4584 119.923 163.182 119.08 60.7543 137.928 PRESSAVG: 4195000 3.4431 21.8543 -8.76589 21.8543 -13.1003 -21.7429 -8.7659 -21.7428 7.05294 GPRESSAVG: 4195000 3.42867 21.9526 -8.7036 21.584 -13.54 -21.5871 -9.12259 -21.699 7.3116 TIMING: 4195000 CPU: 10979.2, 0.00258163/step Wall: 10979.2, 0.00258163/step, 4.16287 hours remaining, 205.437500 MB of memory in use. ENERGY: 4195000 648.6192 1881.5020 1827.3557 116.2980 -213208.3790 18335.1759 0.0000 0.0000 34440.5318 -155958.8964 298.1543 -190399.4282 -155860.4156 298.6406 43.6705 78.5170 560870.3286 -0.8681 -0.9332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4195000 WRITING COORDINATES TO RESTART FILE AT STEP 4195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4196000 -84.1904 -13.0609 -10.5459 -13.0618 -233.921 29.8133 -10.5458 29.8152 65.7555 GPRESSURE: 4196000 -45.2658 -71.0942 19.8842 19.8576 -244.819 -18.906 -12.0449 94.0433 141.658 PRESSAVG: 4196000 5.16671 14.5167 0.291295 14.5167 -13.4778 4.91959 0.291313 4.91957 25.0232 GPRESSAVG: 4196000 4.81592 14.6984 0.474272 14.1595 -13.2363 4.65202 0.342184 4.7715 25.227 TIMING: 4196000 CPU: 10981.8, 0.00260232/step Wall: 10981.8, 0.00260232/step, 4.19553 hours remaining, 205.437500 MB of memory in use. ENERGY: 4196000 654.9194 1878.3103 1832.4432 106.9063 -212689.2356 18055.9399 0.0000 0.0000 34212.6127 -155948.1038 296.1812 -190160.7166 -155853.6354 298.3458 -84.1185 -49.4755 562500.7719 5.5707 5.6022 LDB: ============= START OF LOAD BALANCING ============== 10985.9 LDB: ============== END OF LOAD BALANCING =============== 10985.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10985.9 LDB: ============= START OF LOAD BALANCING ============== 10986.1 LDB: Largest compute 5785 load 0.023381 is 19.5% of average load 0.119614 LDB: Average compute 0.001355 is 1.1% of average load 0.119614 LDB: TIME 10986.1 LOAD: AVG 0.119614 MAX 0.174979 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.883 MB LDB: TIME 10986.1 LOAD: AVG 0.119614 MAX 0.174979 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.902 MB LDB: TIME 10986.1 LOAD: AVG 0.119614 MAX 0.174979 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.902 MB LDB: ============== END OF LOAD BALANCING =============== 10986.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10986.1 PRESSURE: 4197000 -164.685 105.031 -50.8869 105.032 -129.781 53.2671 -50.8875 53.2671 -191.533 GPRESSURE: 4197000 -97.7983 95.5914 -146.472 66.391 -118.027 21.1426 -30.5512 -16.5688 -160.799 PRESSAVG: 4197000 25.3988 7.15831 38.9718 7.15831 -33.6735 -0.184671 38.9718 -0.184661 2.78278 GPRESSAVG: 4197000 25.5543 7.15274 38.8256 7.33196 -33.8118 0.141611 38.8255 -0.293116 2.58905 TIMING: 4197000 CPU: 10984.4, 0.00259227/step Wall: 10984.4, 0.00259227/step, 4.17859 hours remaining, 205.507812 MB of memory in use. ENERGY: 4197000 621.0007 1902.3496 1844.6549 110.5363 -212715.3254 18074.2621 0.0000 0.0000 34607.3300 -155555.1919 299.5983 -190162.5219 -155457.8897 299.0249 -161.9996 -125.5412 565291.1874 -1.8306 -1.8895 PRESSURE: 4198000 -113.971 -179.276 -86.8566 -179.275 -253.045 62.8829 -86.8558 62.8826 -142.235 GPRESSURE: 4198000 -33.9066 -158.408 -93.3424 -163.714 -260.596 18.7549 -87.6778 56.7258 -131.798 PRESSAVG: 4198000 43.5656 -8.35405 7.27117 -8.35406 -13.9624 -0.892559 7.27115 -0.892569 -21.6741 GPRESSAVG: 4198000 43.5838 -8.19746 7.65057 -8.04391 -14.1613 -0.965437 7.662 -0.985212 -21.7059 TIMING: 4198000 CPU: 10987, 0.00257845/step Wall: 10987, 0.00257845/step, 4.15561 hours remaining, 205.710938 MB of memory in use. ENERGY: 4198000 648.2054 1870.9227 1839.8144 103.1277 -212445.5608 17853.9422 0.0000 0.0000 34535.5371 -155594.0113 298.9768 -190129.5485 -155498.6872 300.0778 -169.7501 -142.1002 563244.2661 2.6430 2.5722 PRESSURE: 4199000 -167.283 -33.3972 -0.149276 -33.3959 -219.559 -6.51589 -0.14965 -6.51709 2.44848 GPRESSURE: 4199000 -154.631 -4.40983 -16.9994 -10.8088 -164.551 142.903 -3.68358 -49.6227 39.8787 PRESSAVG: 4199000 5.67829 -5.45143 -11.9498 -5.45142 -24.1555 -6.33433 -11.9498 -6.33432 32.2761 GPRESSAVG: 4199000 5.73013 -5.48022 -12.2093 -5.4089 -23.9734 -5.9504 -11.9287 -6.42884 32.1478 TIMING: 4199000 CPU: 10989.6, 0.00257211/step Wall: 10989.6, 0.00257211/step, 4.14467 hours remaining, 205.710938 MB of memory in use. ENERGY: 4199000 625.5550 1881.4112 1850.4946 100.7387 -212702.6882 17957.7772 0.0000 0.0000 34537.7668 -155748.9449 298.9961 -190286.7116 -155658.5986 299.6750 -128.1313 -93.1010 562900.4676 4.5996 4.6349 PRESSURE: 4200000 -177.364 -154.353 95.5268 -154.355 -39.8118 -65.833 95.5271 -65.8339 52.1276 GPRESSURE: 4200000 -133.194 -126.329 55.1519 -138.449 -20.8747 -32.2699 57.8429 -89.7754 90.0512 PRESSAVG: 4200000 -11.1808 -8.19316 -20.4097 -8.19315 -32.6474 33.6698 -20.4098 33.6698 46.379 GPRESSAVG: 4200000 -11.362 -8.09656 -20.0633 -8.4687 -32.7215 33.3388 -20.5924 33.9007 46.7362 TIMING: 4200000 CPU: 10992.2, 0.00257393/step Wall: 10992.2, 0.00257393/step, 4.14688 hours remaining, 205.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4200000 654.1659 1884.5387 1842.1205 130.5419 -212694.8019 17952.7292 0.0000 0.0000 34562.6743 -155668.0314 299.2117 -190230.7057 -155568.6469 299.3145 -55.0162 -21.3392 562681.2278 0.8502 0.8843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4200000 WRITING COORDINATES TO RESTART FILE AT STEP 4200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10996.3 LDB: ============== END OF LOAD BALANCING =============== 10996.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10996.3 LDB: ============= START OF LOAD BALANCING ============== 10996.5 LDB: Largest compute 5796 load 0.022629 is 18.9% of average load 0.119639 LDB: Average compute 0.001357 is 1.1% of average load 0.119639 LDB: TIME 10996.5 LOAD: AVG 0.119639 MAX 0.176187 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.789 MB LDB: TIME 10996.5 LOAD: AVG 0.119639 MAX 0.176187 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.992 MB LDB: TIME 10996.5 LOAD: AVG 0.119639 MAX 0.176187 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10996.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10996.5 PRESSURE: 4201000 11.2964 18.462 162.581 18.4619 -178.741 -150.308 162.582 -150.308 120.679 GPRESSURE: 4201000 32.487 21.873 172.914 6.37367 -133.33 -70.4883 160.143 -179.495 148.137 PRESSAVG: 4201000 9.61474 -10.7379 -4.90942 -10.7379 -9.74206 24.0289 -4.90943 24.0289 -1.03812 GPRESSAVG: 4201000 9.5029 -10.9245 -5.04357 -10.5663 -9.75038 24.1811 -4.62883 24.3426 -0.754599 TIMING: 4201000 CPU: 10994.8, 0.00267847/step Wall: 10994.8, 0.00267847/step, 4.31457 hours remaining, 206.593750 MB of memory in use. ENERGY: 4201000 621.4856 1937.6629 1858.0710 115.8215 -212698.8704 18025.5825 0.0000 0.0000 34587.9837 -155552.2633 299.4308 -190140.2470 -155459.0840 299.1904 -15.5886 15.7646 563434.0070 -0.3885 -0.3340 PRESSURE: 4202000 118.715 22.8902 72.3503 22.8916 49.4918 -88.6953 72.3507 -88.6957 -122.657 GPRESSURE: 4202000 204.476 45.0183 49.9398 52.7198 40.2735 -123.844 98.1979 -82.3034 -95.2781 PRESSAVG: 4202000 17.8161 20.8919 -9.73726 20.8918 11.6941 -6.89231 -9.73723 -6.89229 2.62092 GPRESSAVG: 4202000 17.797 21.0689 -9.78999 21.095 11.5149 -6.39426 -9.76541 -7.46866 2.62085 TIMING: 4202000 CPU: 10997.4, 0.00257792/step Wall: 10997.4, 0.00257792/step, 4.15188 hours remaining, 206.605469 MB of memory in use. ENERGY: 4202000 633.0711 1872.9841 1822.0352 103.4246 -212890.5761 18271.9967 0.0000 0.0000 34714.1682 -155472.8961 300.5232 -190187.0643 -155369.5839 299.5444 15.1831 49.8238 562755.1659 10.7104 10.6443 PRESSURE: 4203000 -117.987 -143.982 -178.837 -143.981 -81.4393 106.907 -178.837 106.907 -181.449 GPRESSURE: 4203000 -102.32 -135.506 -141.792 -85.884 -56.281 83.4572 -179.064 101.824 -128.712 PRESSAVG: 4203000 41.8583 -7.7574 -9.35048 -7.75742 3.55972 -2.68115 -9.35048 -2.68112 -38.6035 GPRESSAVG: 4203000 41.9 -7.66566 -9.05222 -8.14152 3.7142 -3.36007 -9.41089 -2.59261 -38.8516 TIMING: 4203000 CPU: 11000, 0.00257755/step Wall: 11000, 0.00257755/step, 4.15058 hours remaining, 206.675781 MB of memory in use. ENERGY: 4203000 681.1252 1854.2152 1815.3295 104.9501 -212741.4666 17924.9455 0.0000 0.0000 34499.9692 -155860.9319 298.6689 -190360.9011 -155754.7057 299.4733 -126.9583 -95.7709 561500.8693 2.2715 2.2542 PRESSURE: 4204000 119.468 29.011 36.8131 29.0117 210.381 175.359 36.8131 175.359 145.454 GPRESSURE: 4204000 205.084 27.4224 0.601559 -7.05147 225.364 212.335 102.95 126.661 137.916 PRESSAVG: 4204000 24.4987 6.32281 -6.5742 6.32278 -27.7571 21.1227 -6.57417 21.1227 1.97164 GPRESSAVG: 4204000 24.0871 6.08791 -6.50413 6.33425 -27.6529 21.2411 -6.58506 21.3847 1.86581 TIMING: 4204000 CPU: 11002.6, 0.0025781/step Wall: 11002.6, 0.0025781/step, 4.15074 hours remaining, 206.675781 MB of memory in use. ENERGY: 4204000 674.0036 1867.6926 1812.0041 101.2213 -213529.6270 18599.0487 0.0000 0.0000 34702.2159 -155773.4408 300.4197 -190475.6567 -155678.3107 299.0098 158.4343 189.4546 562383.6554 -0.4289 -0.5667 LDB: ============= START OF LOAD BALANCING ============== 11006.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11006.6 LDB: =============== DONE WITH MIGRATION ================ 11006.6 LDB: ============= START OF LOAD BALANCING ============== 11006.9 LDB: Largest compute 5796 load 0.023462 is 19.6% of average load 0.119631 LDB: Average compute 0.001364 is 1.1% of average load 0.119631 LDB: TIME 11006.9 LOAD: AVG 0.119631 MAX 0.174955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.824 MB LDB: TIME 11006.9 LOAD: AVG 0.119631 MAX 0.174955 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.031 MB LDB: TIME 11006.9 LOAD: AVG 0.119631 MAX 0.174955 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.031 MB LDB: ============== END OF LOAD BALANCING =============== 11006.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11006.9 PRESSURE: 4205000 -161.795 0.399088 -60.2153 0.397767 -137.406 -12.5468 -60.2153 -12.547 -129.321 GPRESSURE: 4205000 -134.011 58.6959 -75.6223 -21.7933 -60.3788 65.3605 -86.4604 -48.1637 -132.426 PRESSAVG: 4205000 28.5736 -25.2085 -13.137 -25.2085 -32.9171 20.5168 -13.137 20.5168 14.6405 GPRESSAVG: 4205000 28.6721 -24.8021 -13.021 -25.6972 -32.9614 20.3856 -13.4485 20.1738 14.6456 TIMING: 4205000 CPU: 11005.2, 0.00259383/step Wall: 11005.2, 0.00259382/step, 4.17534 hours remaining, 205.722656 MB of memory in use. ENERGY: 4205000 633.9374 1907.8392 1839.0226 102.7121 -212507.3657 18050.1161 0.0000 0.0000 34164.2223 -155809.5160 295.7623 -189973.7383 -155722.4999 299.2560 -142.8406 -108.9386 563826.7081 3.4324 3.4521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4205000 WRITING COORDINATES TO RESTART FILE AT STEP 4205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4206000 -154.69 -225.257 109.056 -225.257 -183.621 154.147 109.056 154.146 -21.138 GPRESSURE: 4206000 -87.6191 -274.722 111.003 -217.79 -148.188 226.743 174.394 122.94 -20.3523 PRESSAVG: 4206000 -8.0037 9.06143 -16.1721 9.06145 -2.76994 19.8228 -16.172 19.8228 24.0295 GPRESSAVG: 4206000 -8.17191 9.07914 -16.1835 9.38708 -2.95984 20.1207 -15.9368 19.8232 24.1036 TIMING: 4206000 CPU: 11007.8, 0.00264567/step Wall: 11007.8, 0.00264567/step, 4.25806 hours remaining, 205.765625 MB of memory in use. ENERGY: 4206000 634.7714 1924.4457 1828.4559 105.1395 -212931.8855 18075.8635 0.0000 0.0000 34867.8282 -155495.3814 301.8535 -190363.2096 -155399.0533 299.0466 -119.8166 -85.3866 561004.9900 4.4186 4.3240 PRESSURE: 4207000 338.97 117.229 -187.897 117.231 -228.335 138.281 -187.897 138.28 42.8939 GPRESSURE: 4207000 347.321 165.109 -99.5132 71.4608 -190.123 99.954 -227.708 117.9 112.063 PRESSAVG: 4207000 26.5929 7.55237 -9.37852 7.55238 -25.5052 3.67846 -9.37855 3.67848 3.76533 GPRESSAVG: 4207000 26.5327 6.91652 -9.16046 7.90538 -25.5903 3.62949 -9.77489 3.7068 3.98666 TIMING: 4207000 CPU: 11010.4, 0.00257866/step Wall: 11010.4, 0.00257866/step, 4.1495 hours remaining, 205.765625 MB of memory in use. ENERGY: 4207000 624.9530 1918.6356 1842.8037 111.4728 -213451.9769 18345.4562 0.0000 0.0000 34547.4228 -156061.2327 299.0797 -190608.6555 -155962.8947 298.6461 51.1764 89.7539 561206.2853 1.6177 1.6430 PRESSURE: 4208000 -239.41 176.753 -30.2176 176.753 89.0603 -37.2678 -30.2167 -37.2675 84.4645 GPRESSURE: 4208000 -172.091 155.347 -9.14657 177.257 82.6355 -41.9132 -2.64961 11.9369 126.997 PRESSAVG: 4208000 18.7111 23.6208 -2.17959 23.6208 -26.8238 19.2561 -2.17962 19.2561 8.06506 GPRESSAVG: 4208000 18.9099 23.672 -2.4257 23.6222 -26.6642 19.2114 -1.83513 19.2643 7.7677 TIMING: 4208000 CPU: 11013, 0.00257109/step Wall: 11013, 0.00257109/step, 4.1366 hours remaining, 205.765625 MB of memory in use. ENERGY: 4208000 611.0562 1894.6427 1806.9699 107.0198 -212736.9089 18001.4967 0.0000 0.0000 34675.1222 -155640.6014 300.1852 -190315.7236 -155540.6514 298.5973 -21.9618 12.5140 561153.8783 -0.0159 0.0045 LDB: ============= START OF LOAD BALANCING ============== 11017 LDB: ============== END OF LOAD BALANCING =============== 11017 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11017 LDB: ============= START OF LOAD BALANCING ============== 11017.2 LDB: Largest compute 5796 load 0.023627 is 19.8% of average load 0.119624 LDB: Average compute 0.001357 is 1.1% of average load 0.119624 LDB: TIME 11017.2 LOAD: AVG 0.119624 MAX 0.171189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.996 MB LDB: TIME 11017.2 LOAD: AVG 0.119624 MAX 0.171189 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: TIME 11017.2 LOAD: AVG 0.119624 MAX 0.171189 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: ============== END OF LOAD BALANCING =============== 11017.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11017.3 PRESSURE: 4209000 6.55569 28.3131 52.1617 28.3131 248.739 49.2526 52.1615 49.2542 275.607 GPRESSURE: 4209000 82.8283 62.6169 79.6805 44.2238 256.149 -1.03221 -47.4791 99.8236 299.096 PRESSAVG: 4209000 -0.811793 0.438625 2.52156 0.438618 -5.90627 -5.21951 2.52157 -5.21946 7.23594 GPRESSAVG: 4209000 -1.07669 0.211633 3.09672 0.464084 -6.01532 -4.95865 2.31324 -5.40248 7.65636 TIMING: 4209000 CPU: 11015.6, 0.00259037/step Wall: 11015.6, 0.00259037/step, 4.1669 hours remaining, 206.898438 MB of memory in use. ENERGY: 4209000 619.0770 1872.8695 1812.7775 91.6920 -213079.5196 18424.4956 0.0000 0.0000 34603.7388 -155654.8693 299.5672 -190258.6081 -155551.1389 299.8740 176.9672 212.6913 560233.0509 0.1726 0.1881 PRESSURE: 4210000 -365.411 112.414 -123.568 112.413 -303.802 85.2214 -123.567 85.2222 -336.281 GPRESSURE: 4210000 -333.082 148.181 -206.78 45.3248 -259.057 63.6417 -15.2654 23.3156 -313.611 PRESSAVG: 4210000 -39.9734 28.1671 1.91782 28.1671 0.406414 -2.74348 1.91781 -2.74348 34.1637 GPRESSAVG: 4210000 -39.7849 28.6804 1.25057 27.5449 0.314322 -2.94031 1.95468 -2.8205 34.0714 TIMING: 4210000 CPU: 11018.1, 0.00257857/step Wall: 11018.1, 0.00257857/step, 4.1472 hours remaining, 206.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4210000 649.9257 1838.7027 1867.8549 110.6140 -212333.2704 17758.5160 0.0000 0.0000 34470.2394 -155637.4178 298.4115 -190107.6571 -155547.1247 299.0255 -335.1646 -301.9167 565776.9912 -1.8011 -1.7997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4210000 WRITING COORDINATES TO RESTART FILE AT STEP 4210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4211000 77.7159 31.2485 -99.3215 31.2482 -60.8562 105.11 -99.3215 105.11 -300.839 GPRESSURE: 4211000 62.6086 33.7179 -63.1391 -11.866 17.1879 97.7821 -100.395 78.3089 -266.645 PRESSAVG: 4211000 12.1446 -27.5063 30.9885 -27.5063 -7.93095 -16.2614 30.9885 -16.2614 13.9036 GPRESSAVG: 4211000 12.0649 -27.9252 30.5226 -27.3969 -7.78254 -15.7686 31.3669 -16.3137 13.6952 TIMING: 4211000 CPU: 11020.7, 0.00259115/step Wall: 11020.7, 0.00259115/step, 4.16671 hours remaining, 206.898438 MB of memory in use. ENERGY: 4211000 624.2085 1889.0560 1826.9535 107.1070 -213143.6804 18051.4764 0.0000 0.0000 34416.6926 -156228.1863 297.9480 -190644.8790 -156126.8640 299.0741 -94.6599 -62.2830 561471.7321 6.0391 5.9925 PRESSURE: 4212000 8.27462 -56.0565 23.6572 -56.0572 -57.1913 -48.261 23.6571 -48.2614 120.661 GPRESSURE: 4212000 38.9638 -48.3921 8.23338 -87.7493 -23.5524 -55.0126 48.2092 -72.6368 151.171 PRESSAVG: 4212000 33.1264 13.0575 -0.849673 13.0575 -14.354 22.0945 -0.849689 22.0945 -33.436 GPRESSAVG: 4212000 33.0423 13.1851 -0.418155 13.017 -14.2704 21.8371 -1.28181 21.9856 -33.4891 TIMING: 4212000 CPU: 11023.3, 0.0025729/step Wall: 11023.3, 0.0025729/step, 4.13665 hours remaining, 206.898438 MB of memory in use. ENERGY: 4212000 625.4098 1908.3042 1854.6201 108.7070 -213036.2399 18180.2262 0.0000 0.0000 34463.3065 -155895.6660 298.3515 -190358.9725 -155797.3459 298.3844 23.9147 55.5275 561166.8510 -4.8879 -4.9057 LDB: ============= START OF LOAD BALANCING ============== 11027.3 LDB: ============== END OF LOAD BALANCING =============== 11027.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11027.3 LDB: ============= START OF LOAD BALANCING ============== 11027.6 LDB: Largest compute 5796 load 0.023591 is 19.7% of average load 0.119591 LDB: Average compute 0.001361 is 1.1% of average load 0.119591 LDB: TIME 11027.6 LOAD: AVG 0.119591 MAX 0.172204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.508 MB LDB: TIME 11027.6 LOAD: AVG 0.119591 MAX 0.172204 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.508 MB LDB: TIME 11027.6 LOAD: AVG 0.119591 MAX 0.172204 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.508 MB LDB: ============== END OF LOAD BALANCING =============== 11027.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11027.6 PRESSURE: 4213000 12.5936 69.41 -0.389353 69.4109 -57.2429 63.8424 -0.389972 63.8431 5.80123 GPRESSURE: 4213000 38.3624 131.336 -60.2929 -8.26159 -0.472818 59.8128 -26.8117 70.8122 25.8514 PRESSAVG: 4213000 -4.89579 11.1126 1.4947 11.1126 16.9423 23.0444 1.49472 23.0444 -6.53094 GPRESSAVG: 4213000 -4.94399 11.318 1.54323 10.6827 16.8891 22.5373 1.93054 23.2702 -6.46214 TIMING: 4213000 CPU: 11025.9, 0.00259198/step Wall: 11025.9, 0.00259198/step, 4.1666 hours remaining, 205.308594 MB of memory in use. ENERGY: 4213000 641.4894 1885.3964 1836.3787 105.4684 -213349.3926 18391.5285 0.0000 0.0000 34475.2040 -156013.9271 298.4545 -190489.1312 -155920.1773 298.6607 -12.9493 21.2470 562272.2673 1.8385 1.8277 PRESSURE: 4214000 82.6637 -42.7837 174.043 -42.7841 62.7753 -38.9141 174.043 -38.9149 -111.304 GPRESSURE: 4214000 84.2208 -27.7302 151 -40.8667 96.6344 -59.0569 155.643 -30.7437 -57.1683 PRESSAVG: 4214000 25.4636 13.2743 4.2649 13.2743 -23.6958 -1.87872 4.2649 -1.87876 7.41548 GPRESSAVG: 4214000 25.2189 13.2157 4.21036 13.5169 -23.426 -1.5176 4.58452 -1.66993 7.4207 TIMING: 4214000 CPU: 11028.5, 0.00258106/step Wall: 11028.5, 0.00258106/step, 4.14833 hours remaining, 205.308594 MB of memory in use. ENERGY: 4214000 603.6695 1911.5266 1801.8745 117.3809 -213077.1463 18248.3754 0.0000 0.0000 34315.2380 -156079.0813 297.0697 -190394.3193 -155984.0345 298.0868 11.3785 41.2290 563971.1135 3.0611 3.0712 PRESSURE: 4215000 100.8 95.6791 25.5896 95.6802 109.544 -116.94 25.5903 -116.939 20.6382 GPRESSURE: 4215000 109.876 113.392 0.969918 58.5909 146.396 -124.01 48.7129 -10.9776 86.1836 PRESSAVG: 4215000 -11.6943 -2.02895 25.9931 -2.02896 -17.1581 10.1395 25.9931 10.1394 35.1834 GPRESSAVG: 4215000 -11.617 -2.21758 26.351 -1.79655 -17.363 10.1304 25.3424 10.0056 35.1999 TIMING: 4215000 CPU: 11031, 0.00257801/step Wall: 11031, 0.00257801/step, 4.14272 hours remaining, 205.308594 MB of memory in use. ENERGY: 4215000 616.4905 1850.0660 1850.7521 112.8643 -213370.5240 18354.6849 0.0000 0.0000 34549.9678 -156035.6983 299.1017 -190585.6661 -155939.9250 298.0272 76.9939 114.1518 561472.0509 2.1103 2.0733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4215000 WRITING COORDINATES TO RESTART FILE AT STEP 4215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4216000 -130.406 -21.7847 98.6557 -21.7843 -39.0462 -7.48998 98.6546 -7.48945 -23.6785 GPRESSURE: 4216000 -169.304 37.1952 55.3006 -64.6327 45.5881 -7.88966 115.004 51.2735 31.3949 PRESSAVG: 4216000 34.5349 28.1957 8.19367 28.1958 -30.9628 17.2262 8.19366 17.2262 -4.10178 GPRESSAVG: 4216000 34.5387 28.0323 7.87595 27.8496 -30.9784 17.0752 8.49607 17.1949 -4.18794 TIMING: 4216000 CPU: 11033.6, 0.00259458/step Wall: 11033.6, 0.00259458/step, 4.16863 hours remaining, 205.308594 MB of memory in use. ENERGY: 4216000 625.9131 1843.3156 1839.0465 98.5553 -213023.7675 18071.6261 0.0000 0.0000 34711.7674 -155833.5433 300.5024 -190545.3108 -155745.1324 298.3739 -64.3768 -30.7736 562272.1920 -0.1766 -0.2092 LDB: ============= START OF LOAD BALANCING ============== 11037.7 LDB: ============== END OF LOAD BALANCING =============== 11037.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11037.7 LDB: ============= START OF LOAD BALANCING ============== 11037.9 LDB: Largest compute 5796 load 0.023394 is 19.6% of average load 0.119579 LDB: Average compute 0.001372 is 1.1% of average load 0.119579 LDB: TIME 11037.9 LOAD: AVG 0.119579 MAX 0.171381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.312 MB LDB: TIME 11037.9 LOAD: AVG 0.119579 MAX 0.171381 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.312 MB LDB: TIME 11037.9 LOAD: AVG 0.119579 MAX 0.171381 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.312 MB LDB: ============== END OF LOAD BALANCING =============== 11037.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11037.9 PRESSURE: 4217000 2.03557 137.744 61.261 137.744 58.76 -39.0002 61.2617 -39.002 -49.625 GPRESSURE: 4217000 32.4571 165.769 21.7044 86.6776 118.605 -102.13 97.2805 -85.9235 -37.3017 PRESSAVG: 4217000 -23.2008 32.5919 -8.73911 32.5919 2.79367 0.773451 -8.73913 0.773403 13.3258 GPRESSAVG: 4217000 -23.2191 33.4018 -8.71669 32.4609 3.00984 0.880272 -8.99818 0.669748 13.0559 TIMING: 4217000 CPU: 11036.2, 0.00259705/step Wall: 11036.2, 0.00259705/step, 4.17187 hours remaining, 206.757812 MB of memory in use. ENERGY: 4217000 616.3882 1885.2013 1853.1483 116.0613 -213200.5996 18209.1917 0.0000 0.0000 34705.7560 -155814.8528 300.4504 -190520.6088 -155723.9028 299.0631 3.7235 37.9201 562733.6577 -2.3604 -2.3844 PRESSURE: 4218000 0.771797 100.9 9.01763 100.899 319.953 32.0332 9.01645 32.0339 -184.383 GPRESSURE: 4218000 36.0587 106.279 -13.6426 98.0116 336.834 6.5966 42.9467 -21.9611 -135.147 PRESSAVG: 4218000 -33.1558 17.7761 13.241 17.7761 29.4939 11.5152 13.241 11.5151 18.7889 GPRESSAVG: 4218000 -33.0512 17.0709 13.443 17.8336 29.1877 11.6144 13.3061 11.1181 19.0791 TIMING: 4218000 CPU: 11038.8, 0.00257466/step Wall: 11038.8, 0.00257466/step, 4.13519 hours remaining, 206.894531 MB of memory in use. ENERGY: 4218000 581.1099 1909.9328 1830.5529 108.6177 -213156.7572 18257.5718 0.0000 0.0000 34579.9929 -155888.9793 299.3617 -190468.9722 -155797.2316 298.8087 45.4471 79.2486 561846.7553 5.0423 5.0719 PRESSURE: 4219000 163.196 57.263 98.6241 57.2628 -56.6727 -79.9133 98.6252 -79.9137 84.9349 GPRESSURE: 4219000 134.362 52.6688 131.965 43.4773 -23.36 -124.071 67.564 -5.64481 183.994 PRESSAVG: 4219000 16.9479 27.7726 21.6729 27.7726 22.0503 7.97906 21.6729 7.97906 -23.0338 GPRESSAVG: 4219000 16.7645 28.1253 21.4087 27.393 22.1813 7.67576 22.1198 8.4129 -22.8273 TIMING: 4219000 CPU: 11041.4, 0.00257055/step Wall: 11041.4, 0.00257055/step, 4.12788 hours remaining, 206.894531 MB of memory in use. ENERGY: 4219000 628.7059 1883.1137 1807.2010 101.2433 -212832.9281 18224.7530 0.0000 0.0000 34618.3614 -155569.5499 299.6938 -190187.9113 -155476.7413 298.8645 63.8193 98.3318 562166.1420 5.3215 5.3728 PRESSURE: 4220000 -96.9152 117.435 -119.156 117.434 -22.7453 25.8711 -119.157 25.8678 104.36 GPRESSURE: 4220000 -50.9153 87.9189 -193.613 117.268 20.0023 16.8722 -60.3707 16.9572 122.632 PRESSAVG: 4220000 2.94928 -2.23019 -25.2005 -2.23023 -13.1101 -15.0621 -25.2005 -15.0621 10.1501 GPRESSAVG: 4220000 3.11946 -2.14793 -25.2667 -2.02179 -13.2509 -15.2724 -25.7865 -14.7902 9.77597 TIMING: 4220000 CPU: 11044, 0.00257349/step Wall: 11044, 0.00257349/step, 4.13188 hours remaining, 206.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4220000 666.0510 1885.2461 1844.1746 100.4350 -212454.7669 18089.8024 0.0000 0.0000 34863.3476 -155005.7102 301.8147 -189869.0578 -154911.4846 300.7104 -5.1003 30.5731 563097.8730 -0.0036 -0.1185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4220000 WRITING COORDINATES TO RESTART FILE AT STEP 4220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11048.1 LDB: ============== END OF LOAD BALANCING =============== 11048.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11048.1 LDB: ============= START OF LOAD BALANCING ============== 11048.4 LDB: Largest compute 5796 load 0.024010 is 20.1% of average load 0.119549 LDB: Average compute 0.001372 is 1.1% of average load 0.119549 LDB: TIME 11048.4 LOAD: AVG 0.119549 MAX 0.171845 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.168 MB LDB: TIME 11048.4 LOAD: AVG 0.119549 MAX 0.171845 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.172 MB LDB: TIME 11048.4 LOAD: AVG 0.119549 MAX 0.171845 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.172 MB LDB: ============== END OF LOAD BALANCING =============== 11048.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11048.4 PRESSURE: 4221000 17.6313 -183.072 42.8979 -183.072 -49.0876 19.44 42.8978 19.4396 -8.74622 GPRESSURE: 4221000 70.4465 -211.293 18.3282 -208.146 -51.2121 80.4961 10.3512 40.2102 39.7682 PRESSAVG: 4221000 32.0646 -13.1797 39.9219 -13.1797 -14.5596 14.3176 39.9219 14.3176 -11.3135 GPRESSAVG: 4221000 32.0147 -13.149 40.4827 -13.3367 -14.3244 14.7714 39.8306 13.8971 -11.3146 TIMING: 4221000 CPU: 11046.7, 0.00273027/step Wall: 11046.7, 0.00273027/step, 4.38284 hours remaining, 205.183594 MB of memory in use. ENERGY: 4221000 614.2240 1879.3971 1843.3381 114.0749 -212654.8843 18094.5686 0.0000 0.0000 34811.2250 -155298.0566 301.3634 -190109.2816 -155198.0550 300.6757 -13.4008 19.6675 562728.5340 2.0639 2.1252 PRESSURE: 4222000 -105.926 -21.35 -181.097 -21.35 165.949 -103.183 -181.096 -103.181 42.7815 GPRESSURE: 4222000 -52.9474 -110.862 -151.59 34.4918 205.952 -22.9582 -118.275 -188.493 46.6185 PRESSAVG: 4222000 26.2145 -14.1248 -4.14079 -14.1248 5.69223 -16.9125 -4.14082 -16.9125 -31.7054 GPRESSAVG: 4222000 26.3069 -14.2269 -4.62277 -14.6035 5.71923 -16.9056 -3.84088 -17.0784 -31.9071 TIMING: 4222000 CPU: 11049.3, 0.00257185/step Wall: 11049.3, 0.00257185/step, 4.12781 hours remaining, 205.484375 MB of memory in use. ENERGY: 4222000 657.9514 1845.5763 1863.0675 115.3678 -213068.8344 18260.1307 0.0000 0.0000 34541.0101 -155785.7306 299.0242 -190326.7407 -155688.1290 299.9668 34.2682 66.5410 561418.0637 0.0671 0.0397 PRESSURE: 4223000 -96.1513 119.572 143.972 119.572 16.5313 102.128 143.972 102.127 30.9741 GPRESSURE: 4223000 -18.4207 55.7503 106.458 255.116 17.0907 153.6 144.692 129.526 67.1022 PRESSAVG: 4223000 38.6748 35.0156 8.21039 35.0156 -22.3022 -11.2981 8.21037 -11.2981 -29.9934 GPRESSAVG: 4223000 38.6933 34.7049 8.28587 35.5728 -22.2627 -11.3853 7.98249 -11.2304 -30.0105 TIMING: 4223000 CPU: 11051.8, 0.00257302/step Wall: 11051.8, 0.00257302/step, 4.12899 hours remaining, 205.523438 MB of memory in use. ENERGY: 4223000 653.8113 1904.8035 1844.5566 118.3581 -213220.1167 18519.0037 0.0000 0.0000 34410.5402 -155769.0433 297.8947 -190179.5835 -155676.8521 299.4277 -16.2153 21.9241 562546.8625 -4.5403 -4.5266 PRESSURE: 4224000 -113.969 -158.214 -161.188 -158.213 58.1288 99.8428 -161.188 99.8406 -346.123 GPRESSURE: 4224000 -74.203 -50.3862 -232.123 -163.667 105.286 176.122 -215.333 64.7982 -325.206 PRESSAVG: 4224000 -23.2909 -26.721 -12.1449 -26.721 28.0802 27.361 -12.1449 27.361 -10.802 GPRESSAVG: 4224000 -23.3366 -26.391 -12.3784 -26.7173 28.313 27.2279 -11.8499 27.7249 -10.6929 TIMING: 4224000 CPU: 11054.4, 0.0025704/step Wall: 11054.4, 0.0025704/step, 4.12407 hours remaining, 205.523438 MB of memory in use. ENERGY: 4224000 623.3598 1858.9820 1846.8660 104.5293 -212832.1690 18101.5708 0.0000 0.0000 34730.6423 -155566.2188 300.6658 -190296.8611 -155468.8334 299.4768 -133.9880 -98.0410 564073.1332 -2.0043 -1.9055 LDB: ============= START OF LOAD BALANCING ============== 11058.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11058.4 LDB: =============== DONE WITH MIGRATION ================ 11058.4 LDB: ============= START OF LOAD BALANCING ============== 11058.7 LDB: Largest compute 5774 load 0.022972 is 19.2% of average load 0.119547 LDB: Average compute 0.001370 is 1.1% of average load 0.119547 LDB: TIME 11058.7 LOAD: AVG 0.119547 MAX 0.168482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.113 MB LDB: TIME 11058.7 LOAD: AVG 0.119547 MAX 0.168482 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: TIME 11058.7 LOAD: AVG 0.119547 MAX 0.168482 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11058.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11058.7 PRESSURE: 4225000 -158.41 119.666 136.873 119.667 -185.381 -11.6351 136.874 -11.6352 -199.205 GPRESSURE: 4225000 -78.8572 207.123 220.175 65.4016 -172.612 -9.24883 102.345 -25.6437 -194.651 PRESSAVG: 4225000 -16.5713 4.11797 -19.152 4.11799 34.4001 -2.90074 -19.152 -2.90076 -25.5492 GPRESSAVG: 4225000 -16.4456 3.87688 -18.5647 3.80812 34.4336 -2.66572 -19.7662 -3.05012 -25.4119 TIMING: 4225000 CPU: 11057, 0.00258456/step Wall: 11057, 0.00258456/step, 4.14607 hours remaining, 206.277344 MB of memory in use. ENERGY: 4225000 658.1374 1876.5998 1852.4564 105.8426 -212763.2409 18028.6335 0.0000 0.0000 34272.8990 -155968.6721 296.7031 -190241.5711 -155876.6377 299.1725 -180.9986 -148.7067 562289.9436 -2.5735 -2.4747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4225000 WRITING COORDINATES TO RESTART FILE AT STEP 4225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4226000 136.627 13.2795 25.6288 13.2805 139.181 8.1024 25.6293 8.10301 124.309 GPRESSURE: 4226000 156.548 48.0957 -23.5488 -44.1088 143.037 81.311 5.20295 -34.282 193.19 PRESSAVG: 4226000 -1.27215 16.3608 2.71353 16.3608 5.99856 -2.72433 2.71349 -2.7243 0.14729 GPRESSAVG: 4226000 -1.15312 16.7683 2.92476 16.4952 6.18112 -2.83806 3.00311 -2.59737 -0.00416163 TIMING: 4226000 CPU: 11059.6, 0.00259369/step Wall: 11059.6, 0.00259369/step, 4.15999 hours remaining, 206.476562 MB of memory in use. ENERGY: 4226000 601.1309 1898.5287 1854.1350 111.2968 -213202.1574 18267.4783 0.0000 0.0000 34227.9437 -156241.6440 296.3139 -190469.5877 -156150.9118 297.7093 133.3721 164.2583 560820.7398 1.6246 1.6746 PRESSURE: 4227000 -89.957 39.2161 35.5657 39.2153 -68.3098 -242.558 35.5661 -242.558 140.307 GPRESSURE: 4227000 -44.2987 3.8743 51.7285 24.2712 -15.5468 -230.807 -45.6949 -197.712 151.832 PRESSAVG: 4227000 24.7352 -10.4489 17.6629 -10.4489 -12.8812 -30.7195 17.6629 -30.7195 -12.8831 GPRESSAVG: 4227000 24.7531 -10.9669 17.6588 -9.86333 -13.1328 -30.2128 17.4222 -30.8041 -12.7249 TIMING: 4227000 CPU: 11062.2, 0.00257203/step Wall: 11062.2, 0.00257203/step, 4.12453 hours remaining, 206.476562 MB of memory in use. ENERGY: 4227000 644.5780 1881.0808 1854.5544 104.7398 -213047.9304 17985.1510 0.0000 0.0000 34559.5378 -156018.2886 299.1846 -190577.8264 -155934.9731 298.0220 -5.9867 30.6621 562068.2883 -0.3430 -0.3682 PRESSURE: 4228000 134.414 89.1864 -96.2714 89.1872 77.9181 -12.9156 -96.2716 -12.9153 159.042 GPRESSURE: 4228000 153.869 88.118 23.8575 48.6444 108.306 2.54399 -132.704 3.75412 202.552 PRESSAVG: 4228000 -24.5441 -8.83463 -1.86703 -8.83467 -10.1155 11.5619 -1.86701 11.5619 21.5987 GPRESSAVG: 4228000 -24.8928 -8.46396 -1.8641 -9.45586 -9.67391 10.957 -1.40589 11.794 21.647 TIMING: 4228000 CPU: 11064.7, 0.00256948/step Wall: 11064.7, 0.00256948/step, 4.11974 hours remaining, 206.476562 MB of memory in use. ENERGY: 4228000 595.1243 1889.8971 1837.7704 108.5358 -213258.3326 18381.3795 0.0000 0.0000 34471.1500 -155974.4755 298.4194 -190445.6254 -155869.6078 298.5737 123.7914 154.9091 562007.0687 -4.3536 -4.3066 LDB: ============= START OF LOAD BALANCING ============== 11068.7 LDB: ============== END OF LOAD BALANCING =============== 11068.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11068.7 LDB: ============= START OF LOAD BALANCING ============== 11069 LDB: Largest compute 5786 load 0.024348 is 20.4% of average load 0.119597 LDB: Average compute 0.001369 is 1.1% of average load 0.119597 LDB: TIME 11069 LOAD: AVG 0.119597 MAX 0.169439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.789 MB LDB: TIME 11069 LOAD: AVG 0.119597 MAX 0.169439 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.789 MB LDB: TIME 11069 LOAD: AVG 0.119597 MAX 0.169439 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11069 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11069 PRESSURE: 4229000 48.4567 144.413 -140.945 144.412 -39.0552 -134.721 -140.944 -134.722 -34.4652 GPRESSURE: 4229000 70.8132 6.598 -168.34 199.982 15.9935 -198.824 -184.373 -76.1762 -4.66135 PRESSAVG: 4229000 27.5383 -3.0462 0.274915 -3.04619 -18.2901 -12.8267 0.274953 -12.8267 -6.10263 GPRESSAVG: 4229000 27.653 -3.18207 0.0254563 -2.69921 -18.389 -12.5093 0.0925035 -12.9532 -6.14589 TIMING: 4229000 CPU: 11067.3, 0.00258327/step Wall: 11067.3, 0.00258327/step, 4.14112 hours remaining, 206.660156 MB of memory in use. ENERGY: 4229000 604.1223 1850.1508 1833.8902 108.0960 -212784.6497 18030.9159 0.0000 0.0000 34681.8877 -155675.5868 300.2438 -190357.4745 -155575.0221 298.9381 -8.3546 27.3818 561761.1070 1.0485 1.0394 PRESSURE: 4230000 -43.2899 31.5186 -124.473 31.5188 121.602 36.509 -124.472 36.5102 -56.0089 GPRESSURE: 4230000 -36.069 -17.6571 -83.1271 72.4321 153.889 4.82542 -108.199 31.7113 -9.74819 PRESSAVG: 4230000 -6.74705 6.78555 -8.32955 6.78549 -11.5796 -17.6767 -8.32957 -17.6767 34.0066 GPRESSAVG: 4230000 -6.4129 7.03421 -8.47158 6.479 -11.6441 -17.7645 -8.53428 -17.635 34.1016 TIMING: 4230000 CPU: 11069.9, 0.00257374/step Wall: 11069.9, 0.00257374/step, 4.12513 hours remaining, 206.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4230000 654.3490 1855.6309 1847.8491 112.1403 -212835.7508 18174.9588 0.0000 0.0000 34360.2601 -155830.5627 297.4594 -190190.8228 -155729.7987 299.2220 7.4345 36.0238 562939.4659 5.2267 5.3482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4230000 WRITING COORDINATES TO RESTART FILE AT STEP 4230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4231000 129.916 -45.8361 -58.6313 -45.8358 -169.132 110.029 -58.631 110.03 243.981 GPRESSURE: 4231000 145.029 -52.1647 -37.2016 5.9457 -156.652 53.6192 -76.9491 84.7068 321.952 PRESSAVG: 4231000 -14.8539 16.2897 -10.1186 16.2897 9.22683 -4.04058 -10.1186 -4.04053 -25.1664 GPRESSAVG: 4231000 -14.7775 16.3241 -10.0147 16.841 9.34249 -4.23348 -9.53164 -4.49681 -25.2046 TIMING: 4231000 CPU: 11074.8, 0.00495411/step Wall: 11074.8, 0.00495411/step, 7.93897 hours remaining, 206.921875 MB of memory in use. ENERGY: 4231000 637.8809 1869.2604 1812.1662 106.8497 -212957.3753 18166.7924 0.0000 0.0000 34582.9024 -155781.5233 299.3868 -190364.4258 -155684.8236 298.7419 68.2550 103.4429 560889.9916 -10.2645 -10.2132 PRESSURE: 4232000 -2.4863 -10.3536 98.9685 -10.3535 115.42 -135.333 98.9678 -135.333 -26.413 GPRESSURE: 4232000 95.4523 19.6559 164.36 -46.4229 99.5008 -143.032 102.106 -142.241 -5.55776 PRESSAVG: 4232000 27.1512 -0.309924 24.4865 -0.309921 -1.12372 9.91548 24.4865 9.91548 -17.9916 GPRESSAVG: 4232000 27.3448 -0.475823 24.8359 -0.368474 -1.06214 10.0707 23.9561 10.2754 -18.1979 TIMING: 4232000 CPU: 11077.4, 0.00256859/step Wall: 11077.4, 0.00256859/step, 4.11545 hours remaining, 206.921875 MB of memory in use. ENERGY: 4232000 662.9197 1949.8824 1813.5544 110.7493 -212953.9548 18171.4584 0.0000 0.0000 34285.7019 -155959.6887 296.8140 -190245.3906 -155868.1985 299.0318 28.8404 63.1318 560647.1179 2.6786 2.6949 LDB: ============= START OF LOAD BALANCING ============== 11081.4 LDB: ============== END OF LOAD BALANCING =============== 11081.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11081.4 LDB: ============= START OF LOAD BALANCING ============== 11081.7 LDB: Largest compute 5774 load 0.024148 is 20.2% of average load 0.119588 LDB: Average compute 0.001371 is 1.1% of average load 0.119588 LDB: TIME 11081.7 LOAD: AVG 0.119588 MAX 0.16805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.621 MB LDB: TIME 11081.7 LOAD: AVG 0.119588 MAX 0.16805 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.754 MB LDB: TIME 11081.7 LOAD: AVG 0.119588 MAX 0.16805 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11081.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11081.7 PRESSURE: 4233000 -116.386 -53.5043 -6.54104 -53.5045 94.833 -12.1002 -6.5412 -12.1003 134.58 GPRESSURE: 4233000 -127.843 -81.6574 -59.085 -60.9183 134.888 44.2303 -8.13069 -117.06 214.702 PRESSAVG: 4233000 -22.7765 9.92136 31.9126 9.92135 -6.65501 2.54133 31.9126 2.54135 34.8769 GPRESSAVG: 4233000 -22.8155 9.98866 31.6851 9.50388 -6.70705 2.57033 32.07 2.32609 34.9649 TIMING: 4233000 CPU: 11080, 0.00257798/step Wall: 11080, 0.00257798/step, 4.12978 hours remaining, 205.847656 MB of memory in use. ENERGY: 4233000 611.1700 1869.1378 1861.7050 124.8611 -213111.6736 18332.8840 0.0000 0.0000 34339.2495 -155972.6662 297.2775 -190311.9156 -155871.1276 298.7891 37.6755 73.9157 562738.7054 1.8151 1.8141 PRESSURE: 4234000 -96.1458 92.6266 30.1247 92.6268 246.658 87.0949 30.1251 87.094 -94.7148 GPRESSURE: 4234000 -32.2266 54.2072 51.9887 74.2692 298.804 -12.7693 11.7058 89.3388 -112.426 PRESSAVG: 4234000 -4.42963 -19.7267 0.690445 -19.7267 6.47139 30.246 0.690459 30.2461 4.89862 GPRESSAVG: 4234000 -4.50676 -19.5947 0.850265 -19.6885 6.41993 30.282 0.367946 30.7301 5.01456 TIMING: 4234000 CPU: 11082.6, 0.00257334/step Wall: 11082.6, 0.00257334/step, 4.12163 hours remaining, 206.117188 MB of memory in use. ENERGY: 4234000 656.5432 1804.3571 1855.1812 109.3554 -212719.0088 18121.2845 0.0000 0.0000 34781.2411 -155391.0464 301.1039 -190172.2875 -155288.7835 299.1342 18.5991 51.3841 562325.3863 2.3135 2.3092 PRESSURE: 4235000 -206.437 -25.2792 53.8159 -25.2797 115.119 153.825 53.8156 153.826 63.8667 GPRESSURE: 4235000 -222.255 -68.4519 45.0673 -84.4429 177.61 76.9441 72.5098 207.848 128.31 PRESSAVG: 4235000 -14.3096 7.37955 -0.403713 7.3796 -5.35224 -0.894728 -0.403687 -0.894768 16.0447 GPRESSAVG: 4235000 -14.3143 7.09818 -0.621705 7.21967 -5.37412 -1.04153 0.240897 -1.59793 15.7583 TIMING: 4235000 CPU: 11085.1, 0.00257188/step Wall: 11085.1, 0.00257188/step, 4.11858 hours remaining, 206.117188 MB of memory in use. ENERGY: 4235000 615.0840 1869.0837 1836.8683 95.4558 -212942.5121 18323.2198 0.0000 0.0000 34507.9011 -155694.8994 298.7376 -190202.8005 -155605.7917 300.1383 -9.1502 27.8887 561838.7137 -1.2057 -1.3100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4235000 WRITING COORDINATES TO RESTART FILE AT STEP 4235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4236000 64.1792 189.222 -84.4661 189.222 -235.706 40.0003 -84.4671 39.9995 -4.79241 GPRESSURE: 4236000 99.8273 217.024 -98.6555 217.505 -171.902 -32.3693 -53.2599 32.6567 -7.06877 PRESSAVG: 4236000 -17.6052 7.287 5.19329 7.28701 12.6831 2.09063 5.19331 2.09064 3.0098 GPRESSAVG: 4236000 -17.7335 7.00441 5.30304 7.47697 12.8056 2.00461 4.90318 2.50997 2.97919 TIMING: 4236000 CPU: 11088, 0.00284534/step Wall: 11088, 0.00284534/step, 4.5557 hours remaining, 206.117188 MB of memory in use. ENERGY: 4236000 634.1658 1864.2498 1843.9536 98.0639 -213043.7210 18062.1913 0.0000 0.0000 34586.3788 -155954.7179 299.4169 -190541.0966 -155855.8997 299.4501 -58.7730 -26.3810 561901.0258 -0.6374 -0.6496 LDB: ============= START OF LOAD BALANCING ============== 11092 LDB: ============== END OF LOAD BALANCING =============== 11092 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11092 LDB: ============= START OF LOAD BALANCING ============== 11092.3 LDB: Largest compute 5796 load 0.025036 is 20.9% of average load 0.119719 LDB: Average compute 0.001362 is 1.1% of average load 0.119719 LDB: TIME 11092.3 LOAD: AVG 0.119719 MAX 0.172557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.305 MB LDB: TIME 11092.3 LOAD: AVG 0.119719 MAX 0.172557 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.309 MB LDB: TIME 11092.3 LOAD: AVG 0.119719 MAX 0.172557 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.309 MB LDB: ============== END OF LOAD BALANCING =============== 11092.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11092.3 PRESSURE: 4237000 442.529 -137.547 -234.441 -137.548 79.4846 90.0924 -234.442 90.0924 41.9204 GPRESSURE: 4237000 427.406 -135.611 -307.75 -94.9201 115.924 50.6214 -287.154 164.946 128.763 PRESSAVG: 4237000 -13.608 10.9337 -9.72037 10.9336 10.2344 11.0274 -9.72036 11.0274 -3.06639 GPRESSAVG: 4237000 -13.7089 11.1921 -9.75913 10.8736 10.2573 10.8911 -9.7927 10.7348 -3.0502 TIMING: 4237000 CPU: 11090.6, 0.00259458/step Wall: 11090.6, 0.00259458/step, 4.15348 hours remaining, 205.078125 MB of memory in use. ENERGY: 4237000 640.3207 1861.5524 1820.1793 106.7343 -213298.1066 18435.6982 0.0000 0.0000 34711.8603 -155721.7615 300.5032 -190433.6218 -155630.4665 299.2067 187.9781 224.0309 561297.3990 -2.1466 -2.1672 PRESSURE: 4238000 -8.13192 -103.004 -64.5566 -103.005 -20.5859 32.9812 -64.5553 32.9818 100.991 GPRESSURE: 4238000 18.3112 -91.4092 -139.411 -104.349 16.7114 -22.0806 -13.9133 73.7781 144.973 PRESSAVG: 4238000 1.57385 15.8087 -21.6756 15.8087 12.5397 8.75238 -21.6756 8.75239 7.1926 GPRESSAVG: 4238000 1.94264 15.7801 -22.1442 15.6044 12.3121 8.52179 -21.6277 9.10277 6.93492 TIMING: 4238000 CPU: 11093.1, 0.0025771/step Wall: 11093.1, 0.0025771/step, 4.12479 hours remaining, 205.347656 MB of memory in use. ENERGY: 4238000 651.6061 1917.4804 1831.0191 109.3812 -213193.3938 18374.9511 0.0000 0.0000 34630.3832 -155678.5727 299.7979 -190308.9559 -155585.8313 298.6334 24.0910 59.9986 563539.1357 7.1020 7.0632 PRESSURE: 4239000 -249.752 48.9254 41.7751 48.9254 -221.078 12.1002 41.7746 12.1007 -1.91499 GPRESSURE: 4239000 -185.401 48.8507 -7.53374 41.6532 -212.06 -36.7287 80.7577 40.2228 21.3413 PRESSAVG: 4239000 -25.8551 -8.86626 5.23711 -8.86628 3.67201 2.68075 5.23715 2.68075 7.08089 GPRESSAVG: 4239000 -25.7467 -9.10937 5.62259 -8.98571 3.5426 2.75499 5.44048 2.42903 7.24587 TIMING: 4239000 CPU: 11095.7, 0.00257267/step Wall: 11095.7, 0.00257267/step, 4.11699 hours remaining, 205.347656 MB of memory in use. ENERGY: 4239000 653.4341 1866.7568 1856.8458 105.2052 -212635.6446 17879.0901 0.0000 0.0000 34279.2538 -155995.0587 296.7581 -190274.3125 -155900.3239 298.3550 -157.5820 -125.3732 561086.9112 -5.0341 -4.9861 PRESSURE: 4240000 -71.0073 113.928 -81.7785 113.928 158.774 59.2231 -81.7796 59.2236 13.6682 GPRESSURE: 4240000 -22.3503 152.136 -63.4602 161.087 194.753 68.1617 -77.3329 119.962 33.223 PRESSAVG: 4240000 -16.0253 -8.88749 -12.6158 -8.88753 21.0734 24.1157 -12.6158 24.1156 -4.60353 GPRESSAVG: 4240000 -16.1087 -8.42132 -12.4719 -8.57124 21.1515 24.3609 -12.8457 24.2033 -4.4878 TIMING: 4240000 CPU: 11098.3, 0.00257927/step Wall: 11098.3, 0.00257927/step, 4.12683 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4240000 638.3983 1886.7106 1837.6567 102.6827 -213364.1284 18287.5203 0.0000 0.0000 34435.6917 -156175.4681 298.1124 -190611.1598 -156077.9760 297.9557 33.8117 68.5418 560815.2444 0.1482 0.1850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4240000 WRITING COORDINATES TO RESTART FILE AT STEP 4240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11102.3 LDB: ============== END OF LOAD BALANCING =============== 11102.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11102.3 LDB: ============= START OF LOAD BALANCING ============== 11102.6 LDB: Largest compute 5796 load 0.025409 is 21.2% of average load 0.119646 LDB: Average compute 0.001367 is 1.1% of average load 0.119646 LDB: TIME 11102.6 LOAD: AVG 0.119646 MAX 0.17191 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.844 MB LDB: TIME 11102.6 LOAD: AVG 0.119646 MAX 0.17191 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.918 MB LDB: TIME 11102.6 LOAD: AVG 0.119646 MAX 0.17191 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.918 MB LDB: ============== END OF LOAD BALANCING =============== 11102.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11102.6 PRESSURE: 4241000 53.8313 39.0874 -27.5249 39.0873 109.354 -81.33 -27.5253 -81.332 -32.7197 GPRESSURE: 4241000 100.237 -7.88668 -140.951 42.7624 100.001 -114.158 -35.0078 -51.072 24.6292 PRESSAVG: 4241000 -21.7266 3.61171 10.4889 3.61169 32.1075 4.77385 10.4889 4.77388 -10.1829 GPRESSAVG: 4241000 -21.5317 3.84007 10.2768 3.13962 32.2359 4.13153 10.3104 5.05032 -10.2977 TIMING: 4241000 CPU: 11100.9, 0.00261164/step Wall: 11100.9, 0.00261164/step, 4.1779 hours remaining, 205.644531 MB of memory in use. ENERGY: 4241000 669.8593 1929.1544 1825.2187 100.1657 -213205.1699 18314.0521 0.0000 0.0000 34608.8255 -155757.8941 299.6113 -190366.7196 -155667.0211 298.1318 43.4887 74.9554 564453.0613 0.0660 0.1355 PRESSURE: 4242000 -81.4665 54.0979 -26.7096 54.0986 -177.17 -18.8438 -26.7086 -18.8423 20.5253 GPRESSURE: 4242000 -27.6949 57.3907 -109.278 133.596 -148.407 -37.5513 -15.032 9.37907 28.1302 PRESSAVG: 4242000 34.2496 -18.6509 -1.43853 -18.6508 -28.0869 40.1185 -1.43848 40.1185 4.99816 GPRESSAVG: 4242000 34.4209 -18.8073 -1.02582 -18.6848 -28.3383 40.1588 -1.14923 40.0342 4.96516 TIMING: 4242000 CPU: 11103.5, 0.00258147/step Wall: 11103.5, 0.00258147/step, 4.12892 hours remaining, 205.699219 MB of memory in use. ENERGY: 4242000 633.4397 1915.1801 1833.5432 109.5492 -212657.2226 17941.6773 0.0000 0.0000 34705.7315 -155518.1016 300.4502 -190223.8331 -155424.6663 299.3873 -79.3704 -49.3238 562458.6666 3.7203 3.6826 PRESSURE: 4243000 100.987 31.6787 -13.5066 31.6785 286.896 -58.9494 -13.506 -58.9495 109.853 GPRESSURE: 4243000 130.14 2.27984 -88.0529 118.189 349.806 -88.6994 -23.2544 -39.8721 117.371 PRESSAVG: 4243000 -4.66868 2.51997 6.25558 2.51999 -33.1664 -8.98728 6.25558 -8.98731 31.3294 GPRESSAVG: 4243000 -4.67052 2.66757 5.79392 2.86778 -33.0624 -8.69363 6.13736 -9.46552 31.4448 TIMING: 4243000 CPU: 11106.1, 0.00257638/step Wall: 11106.1, 0.00257638/step, 4.12005 hours remaining, 205.699219 MB of memory in use. ENERGY: 4243000 647.9366 1925.4165 1848.7741 108.5762 -213184.0431 18290.4563 0.0000 0.0000 34530.5652 -155832.3183 298.9338 -190362.8835 -155736.3495 298.7036 165.9120 199.1057 561383.0992 -2.1686 -2.0960 PRESSURE: 4244000 374.467 179.042 138.301 179.041 -6.52634 84.9993 138.301 84.9991 229.38 GPRESSURE: 4244000 407.754 193.084 149.674 131.855 11.9325 50.152 126.362 67.2523 285.942 PRESSAVG: 4244000 -7.86556 14.5603 -2.75163 14.5603 -2.56724 -15.8707 -2.75161 -15.8708 20.6844 GPRESSAVG: 4244000 -7.88604 14.5678 -2.9673 14.0585 -2.36757 -16.0747 -2.29876 -15.4722 20.3692 TIMING: 4244000 CPU: 11108.6, 0.00257709/step Wall: 11108.6, 0.00257709/step, 4.12049 hours remaining, 205.699219 MB of memory in use. ENERGY: 4244000 617.6124 1919.6602 1834.1166 106.8014 -213416.6692 18490.5818 0.0000 0.0000 34318.7496 -156129.1470 297.1001 -190447.8967 -156030.0445 298.4167 199.1067 235.2096 560914.4310 3.4172 3.3719 LDB: ============= START OF LOAD BALANCING ============== 11112.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11112.7 LDB: =============== DONE WITH MIGRATION ================ 11112.7 LDB: ============= START OF LOAD BALANCING ============== 11112.9 LDB: Largest compute 5796 load 0.025418 is 21.3% of average load 0.119546 LDB: Average compute 0.001367 is 1.1% of average load 0.119546 LDB: TIME 11112.9 LOAD: AVG 0.119546 MAX 0.172444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.453 MB LDB: TIME 11112.9 LOAD: AVG 0.119546 MAX 0.172444 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: TIME 11112.9 LOAD: AVG 0.119546 MAX 0.172444 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: ============== END OF LOAD BALANCING =============== 11112.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11112.9 PRESSURE: 4245000 87.8377 42.1661 -148.2 42.1657 -44.0742 -53.8192 -148.2 -53.8175 -58.5248 GPRESSURE: 4245000 121.33 137.005 -137.252 -56.6886 -9.30476 -111.832 -218.89 -7.66914 -23.455 PRESSAVG: 4245000 9.38287 -4.42966 18.3512 -4.42965 -28.1636 -12.9025 18.3512 -12.9025 1.59179 GPRESSAVG: 4245000 9.27103 -4.53644 18.6922 -4.36387 -28.134 -12.8187 17.7466 -13.0416 1.65005 TIMING: 4245000 CPU: 11111.2, 0.00259618/step Wall: 11111.2, 0.00259618/step, 4.15029 hours remaining, 205.453125 MB of memory in use. ENERGY: 4245000 623.6972 1905.1935 1843.9446 105.9256 -213159.8636 18225.0209 0.0000 0.0000 34523.5190 -155932.5628 298.8728 -190456.0818 -155835.1777 298.7956 -4.9204 29.5233 563097.1300 -5.7296 -5.7376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4245000 WRITING COORDINATES TO RESTART FILE AT STEP 4245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4246000 -52.352 -40.0348 -70.4919 -40.036 159.404 -68.9916 -70.492 -68.9913 173.623 GPRESSURE: 4246000 -21.5457 -71.4365 -29.6088 -29.0277 159.494 -99.9876 -160.586 -47.6215 248.433 PRESSAVG: 4246000 -26.0864 -12.2805 2.19027 -12.2805 9.51462 2.70409 2.19023 2.70409 5.87775 GPRESSAVG: 4246000 -26.0384 -12.8262 1.80323 -11.8357 9.62662 3.12886 2.60598 2.53214 5.8557 TIMING: 4246000 CPU: 11115.2, 0.00396658/step Wall: 11115.2, 0.00396658/step, 6.33991 hours remaining, 205.859375 MB of memory in use. ENERGY: 4246000 635.0949 1830.8042 1831.8921 112.6839 -213135.2299 18617.6410 0.0000 0.0000 34585.7621 -155521.3518 299.4116 -190107.1138 -155434.8466 299.1649 93.5584 128.7939 564133.0220 -3.5647 -3.5187 PRESSURE: 4247000 -426.054 108.797 -198.474 108.797 29.5994 -6.60144 -198.474 -6.60237 -106.353 GPRESSURE: 4247000 -372.229 99.4736 -141.62 180.144 44.043 64.0889 -228.903 -24.2759 -66.7596 PRESSAVG: 4247000 -12.7805 14.2894 -38.6229 14.2895 10.3533 25.9018 -38.6229 25.9018 1.41813 GPRESSAVG: 4247000 -12.8383 14.8509 -38.2988 14.0229 10.222 25.852 -39.0888 26.0096 1.75254 TIMING: 4247000 CPU: 11117.8, 0.00257942/step Wall: 11117.8, 0.00257942/step, 4.12205 hours remaining, 205.859375 MB of memory in use. ENERGY: 4247000 656.4016 1878.5824 1841.3444 113.2607 -213118.5700 17978.3448 0.0000 0.0000 34530.5576 -156120.0786 298.9337 -190650.6362 -156025.1500 298.5281 -167.6023 -131.6487 560194.1034 -0.3364 -0.2879 PRESSURE: 4248000 50.586 11.2446 117.858 11.2438 89.2672 -107.442 117.857 -107.442 50.5789 GPRESSURE: 4248000 133.081 -14.1989 159.223 24.8991 111.762 -96.8512 171.899 -33.5544 52.6927 PRESSAVG: 4248000 -7.26322 35.2328 -5.61682 35.2328 51.2841 1.41068 -5.61681 1.41064 -27.6584 GPRESSAVG: 4248000 -7.05697 35.406 -5.95014 34.7358 51.3665 1.10525 -5.20622 1.54621 -27.8537 TIMING: 4248000 CPU: 11120.4, 0.00257358/step Wall: 11120.4, 0.00257358/step, 4.112 hours remaining, 205.859375 MB of memory in use. ENERGY: 4248000 614.7991 1933.6551 1832.5077 99.6004 -213172.6752 18271.6953 0.0000 0.0000 34591.4864 -155828.9311 299.4612 -190420.4175 -155727.7233 298.1951 63.4774 99.1784 561871.0899 5.4541 5.4853 LDB: ============= START OF LOAD BALANCING ============== 11124.4 LDB: ============== END OF LOAD BALANCING =============== 11124.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11124.4 LDB: ============= START OF LOAD BALANCING ============== 11124.6 LDB: Largest compute 5796 load 0.024926 is 20.8% of average load 0.119646 LDB: Average compute 0.001363 is 1.1% of average load 0.119646 LDB: TIME 11124.6 LOAD: AVG 0.119646 MAX 0.174901 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.617 MB LDB: TIME 11124.6 LOAD: AVG 0.119646 MAX 0.174901 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: TIME 11124.6 LOAD: AVG 0.119646 MAX 0.174901 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: ============== END OF LOAD BALANCING =============== 11124.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11124.7 PRESSURE: 4249000 -199.394 -28.1657 136.524 -28.1658 131.669 -35.992 136.524 -35.9917 -2.80517 GPRESSURE: 4249000 -165.036 49.355 156.627 -78.8653 173.025 -59.6773 157.793 37.6525 33.0841 PRESSAVG: 4249000 -2.04467 2.86949 5.45633 2.86948 22.8198 9.43156 5.45631 9.43155 -0.722645 GPRESSAVG: 4249000 -2.11697 2.6033 5.48808 2.77608 22.8993 9.52336 5.46392 9.32247 -0.627471 TIMING: 4249000 CPU: 11123, 0.00259759/step Wall: 11123, 0.00259759/step, 4.14965 hours remaining, 204.468750 MB of memory in use. ENERGY: 4249000 621.1545 1864.3171 1828.1357 97.4192 -213103.0964 18294.4858 0.0000 0.0000 34555.3399 -155842.2441 299.1482 -190397.5840 -155749.9310 299.3481 -23.5102 13.6912 562723.1127 6.6841 6.7183 PRESSURE: 4250000 -95.2634 91.1825 69.1075 91.182 26.2706 -276.762 69.1075 -276.763 -202.909 GPRESSURE: 4250000 -82.3767 34.7486 101.614 139.222 49.3414 -266.951 48.3964 -203.642 -132.372 PRESSAVG: 4250000 3.39438 21.356 30.7077 21.356 31.369 -4.32994 30.7076 -4.33 -29.8166 GPRESSAVG: 4250000 3.57045 21.0796 30.9497 21.5786 31.4179 -4.74394 30.3815 -4.07036 -29.941 TIMING: 4250000 CPU: 11125.5, 0.00258684/step Wall: 11125.5, 0.00258684/step, 4.13177 hours remaining, 204.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4250000 601.4498 1850.1229 1854.8684 104.2468 -213011.9756 18059.9584 0.0000 0.0000 34456.4875 -156084.8419 298.2925 -190541.3294 -155992.3092 298.4669 -90.6340 -55.1357 561557.4241 1.6489 1.6825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4250000 WRITING COORDINATES TO RESTART FILE AT STEP 4250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4251000 -136.725 28.6419 -43.0445 28.6409 98.9365 36.3788 -43.0439 36.3783 -23.775 GPRESSURE: 4251000 -107.666 53.586 12.4728 -7.74629 149.284 -26.7071 -38.5152 35.5662 0.404201 PRESSAVG: 4251000 11.6806 3.63633 -19.154 3.63632 2.54839 12.7144 -19.154 12.7144 -9.60602 GPRESSAVG: 4251000 11.6186 3.62748 -19.6068 3.6401 2.49658 13.1603 -18.9348 12.3111 -9.47375 TIMING: 4251000 CPU: 11128.2, 0.00264998/step Wall: 11128.2, 0.00264998/step, 4.23186 hours remaining, 204.671875 MB of memory in use. ENERGY: 4251000 638.3690 1919.2126 1813.5813 111.8308 -213407.4553 18196.0546 0.0000 0.0000 34560.9165 -156167.4904 299.1965 -190728.4070 -156074.9005 298.2559 -20.5211 14.0074 560678.8570 1.5410 1.5472 PRESSURE: 4252000 -28.3153 35.8735 -23.0385 35.8736 140.288 -118.551 -23.0381 -118.552 -64.6075 GPRESSURE: 4252000 -35.6379 79.6804 -14.5355 -5.15149 229.068 -96.1219 -3.74326 -107.337 -47.759 PRESSAVG: 4252000 -19.7781 16.014 7.40804 16.0141 39.758 -0.531909 7.40801 -0.531918 -15.1836 GPRESSAVG: 4252000 -19.9375 16.2993 7.6415 16.1938 39.9015 -0.712289 7.57647 -0.286757 -15.0006 TIMING: 4252000 CPU: 11130.8, 0.00258292/step Wall: 11130.8, 0.00258292/step, 4.12407 hours remaining, 204.890625 MB of memory in use. ENERGY: 4252000 632.2267 1941.4980 1826.7058 100.2931 -213262.5723 18285.4343 0.0000 0.0000 34537.4172 -155938.9972 298.9931 -190476.4144 -155840.1865 298.9606 15.7884 48.5572 561637.1601 1.5988 1.6544 LDB: ============= START OF LOAD BALANCING ============== 11134.8 LDB: ============== END OF LOAD BALANCING =============== 11134.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11134.8 LDB: ============= START OF LOAD BALANCING ============== 11135.1 LDB: Largest compute 5796 load 0.025415 is 21.3% of average load 0.119589 LDB: Average compute 0.001364 is 1.1% of average load 0.119589 LDB: TIME 11135.1 LOAD: AVG 0.119589 MAX 0.173425 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.48 MB LDB: TIME 11135.1 LOAD: AVG 0.119589 MAX 0.173425 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.48 MB LDB: TIME 11135.1 LOAD: AVG 0.119589 MAX 0.173425 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11135.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11135.1 PRESSURE: 4253000 -108.83 181.008 -171.337 181.007 -205.346 76.9752 -171.338 76.9752 71.8584 GPRESSURE: 4253000 -82.6465 158.418 -206.126 212.538 -182.554 112.362 -165.369 101.67 132.931 PRESSAVG: 4253000 25.4656 15.49 -4.00856 15.49 -20.3442 -4.93073 -4.00853 -4.9307 7.80939 GPRESSAVG: 4253000 25.7246 15.8588 -4.27089 14.9854 -20.3588 -4.91817 -4.06996 -5.1961 7.97473 TIMING: 4253000 CPU: 11133.4, 0.00259707/step Wall: 11133.4, 0.00259707/step, 4.14593 hours remaining, 205.589844 MB of memory in use. ENERGY: 4253000 654.4420 1873.8300 1838.5771 112.0623 -212935.9766 18038.1172 0.0000 0.0000 34347.2269 -156071.7211 297.3466 -190418.9480 -155969.0995 298.5056 -80.7727 -44.0896 561681.9232 4.3102 4.4469 PRESSURE: 4254000 -92.0741 -75.6675 -159.031 -75.6686 -151.93 34.4229 -159.032 34.423 -63.4605 GPRESSURE: 4254000 -84.2869 -15.5732 -177.929 -38.2196 -151.309 19.6079 -160.722 -46.5711 28.2542 PRESSAVG: 4254000 -18.1103 35.3715 -30.5888 35.3715 8.46382 -25.7643 -30.5888 -25.7643 0.85886 GPRESSAVG: 4254000 -18.1237 35.3253 -30.0954 36.0258 8.63094 -25.4767 -30.7244 -26.0048 0.63054 TIMING: 4254000 CPU: 11135.9, 0.00257965/step Wall: 11135.9, 0.00257965/step, 4.1174 hours remaining, 205.792969 MB of memory in use. ENERGY: 4254000 613.6754 1911.4598 1800.5034 115.2399 -213011.1717 18123.5155 0.0000 0.0000 34333.6640 -156113.1137 297.2292 -190446.7778 -156015.7346 298.2035 -102.4884 -69.1140 562396.4034 -2.9292 -2.9541 PRESSURE: 4255000 -63.2254 95.8204 193.918 95.8205 47.4708 -81.9389 193.919 -81.9379 -125.78 GPRESSURE: 4255000 -65.3525 105.583 230.906 18.5325 102.972 -13.7998 158.555 -83.1893 -89.0956 PRESSAVG: 4255000 -1.67182 -23.1057 23.5668 -23.1057 -12.0216 8.99226 23.5668 8.99226 7.31308 GPRESSAVG: 4255000 -1.68834 -23.1482 23.6718 -23.7632 -11.917 8.93232 23.8811 9.09235 7.21721 TIMING: 4255000 CPU: 11138.5, 0.00258438/step Wall: 11138.5, 0.00258438/step, 4.12425 hours remaining, 206.035156 MB of memory in use. ENERGY: 4255000 641.2644 1890.3921 1827.2056 103.0853 -213177.5341 18274.1689 0.0000 0.0000 34668.3272 -155773.0907 300.1264 -190441.4179 -155682.0145 299.0306 -47.1782 -17.1588 563485.5043 -2.1268 -2.1294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4255000 WRITING COORDINATES TO RESTART FILE AT STEP 4255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4256000 -10.6255 12.0088 87.0097 12.0076 -99.5793 -27.421 87.009 -27.4207 49.5664 GPRESSURE: 4256000 -7.32492 11.4107 118.442 36.5084 -52.8213 23.5607 39.1161 -40.9112 91.7288 PRESSAVG: 4256000 25.9712 28.9951 21.2098 28.9951 11.6215 -3.08695 21.2098 -3.08701 -59.9359 GPRESSAVG: 4256000 26.0433 29.0743 20.9614 29.275 11.5747 -3.39383 21.1859 -2.76459 -59.5323 TIMING: 4256000 CPU: 11141.1, 0.00260106/step Wall: 11141.1, 0.00260106/step, 4.15014 hours remaining, 206.035156 MB of memory in use. ENERGY: 4256000 640.8826 1887.1311 1842.7955 108.9549 -212782.8968 18248.9045 0.0000 0.0000 34563.6565 -155490.5716 299.2202 -190054.2281 -155393.9069 299.3005 -20.2128 10.5275 563556.8709 -7.4477 -7.3048 LDB: ============= START OF LOAD BALANCING ============== 11145.2 LDB: ============== END OF LOAD BALANCING =============== 11145.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11145.2 LDB: ============= START OF LOAD BALANCING ============== 11145.4 LDB: Largest compute 5796 load 0.023208 is 19.4% of average load 0.119573 LDB: Average compute 0.001370 is 1.1% of average load 0.119573 LDB: TIME 11145.4 LOAD: AVG 0.119573 MAX 0.173219 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.711 MB LDB: TIME 11145.4 LOAD: AVG 0.119573 MAX 0.173219 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.711 MB LDB: TIME 11145.4 LOAD: AVG 0.119573 MAX 0.173219 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.711 MB LDB: ============== END OF LOAD BALANCING =============== 11145.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11145.4 PRESSURE: 4257000 -203.651 15.6354 -100.471 15.6364 -61.211 -68.338 -100.472 -68.3381 66.5464 GPRESSURE: 4257000 -144.047 49.9284 -80.786 -31.817 -54.0435 -74.6096 -94.4033 15.1538 110.364 PRESSAVG: 4257000 14.0384 0.473739 -3.05844 0.473773 -40.7331 8.44948 -3.05841 8.44944 41.0665 GPRESSAVG: 4257000 14.2535 0.795055 -3.1388 0.0913113 -40.7888 8.64109 -3.20433 8.20117 41.0932 TIMING: 4257000 CPU: 11143.7, 0.00258671/step Wall: 11143.7, 0.00258671/step, 4.12652 hours remaining, 206.765625 MB of memory in use. ENERGY: 4257000 625.5877 1931.2890 1835.5905 114.5663 -212923.7487 18165.2167 0.0000 0.0000 34581.1830 -155670.3154 299.3720 -190251.4984 -155572.8346 299.4767 -66.1053 -29.2419 562503.9840 4.7906 4.8526 PRESSURE: 4258000 -293.864 66.4629 185.1 66.4633 -255.8 -115.503 185.1 -115.504 16.1093 GPRESSURE: 4258000 -242.844 79.4759 204.498 63.1139 -167.603 -64.703 207.074 -34.0516 -26.5257 PRESSAVG: 4258000 -0.856161 -18.644 14.6441 -18.644 -1.08446 49.5237 14.6441 49.5237 12.0478 GPRESSAVG: 4258000 -0.757443 -18.9068 14.7593 -18.6767 -1.08053 49.7678 14.9626 49.3489 11.978 TIMING: 4258000 CPU: 11146.3, 0.00257251/step Wall: 11146.3, 0.00257251/step, 4.10315 hours remaining, 206.968750 MB of memory in use. ENERGY: 4258000 645.9211 1859.6506 1822.8107 109.2892 -212346.8327 17845.8169 0.0000 0.0000 34614.7184 -155448.6258 299.6623 -190063.3443 -155352.9209 299.8853 -177.8515 -145.6576 564125.7126 3.3691 3.3800 PRESSURE: 4259000 -2.11197 -62.009 0.183855 -62.0083 -83.2775 -46.2269 0.183834 -46.2283 203.895 GPRESSURE: 4259000 10.2643 -105.765 51.8129 -73.9638 -15.4676 0.599221 -23.5541 -80.5811 225.306 PRESSAVG: 4259000 0.762697 24.3067 11.2925 24.3067 -17.8233 24.6126 11.2925 24.6127 5.43719 GPRESSAVG: 4259000 0.459651 24.2694 10.9358 24.4698 -17.9573 24.5802 11.2929 24.6541 5.6174 TIMING: 4259000 CPU: 11148.9, 0.00257941/step Wall: 11148.9, 0.00257941/step, 4.11345 hours remaining, 206.968750 MB of memory in use. ENERGY: 4259000 641.6433 1837.5416 1812.1022 119.1965 -213068.2412 18165.0448 0.0000 0.0000 34622.6225 -155870.0902 299.7307 -190492.7127 -155760.4131 299.4870 39.5019 73.3674 560177.6303 -3.8745 -3.9601 PRESSURE: 4260000 134.02 52.5166 -11.9557 52.5164 -85.0026 62.4594 -11.9563 62.4598 -128.821 GPRESSURE: 4260000 166.708 6.52591 -47.1935 109.618 -43.0231 55.8391 40.2805 74.5615 -105.566 PRESSAVG: 4260000 -8.53619 0.186099 -1.24252 0.186137 -24.4848 -7.74323 -1.24257 -7.74328 22.5301 GPRESSAVG: 4260000 -8.17301 0.0546965 -0.993334 0.45901 -24.6174 -7.9693 -1.64837 -7.36343 22.2576 TIMING: 4260000 CPU: 11151.5, 0.00257958/step Wall: 11151.5, 0.00257958/step, 4.113 hours remaining, 206.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4260000 634.4477 1873.3273 1823.7541 116.9012 -212991.9027 18160.7345 0.0000 0.0000 34154.6115 -156228.1266 295.6791 -190382.7381 -156134.3097 298.3991 -26.6014 6.0396 561932.2220 -3.4970 -3.5109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4260000 WRITING COORDINATES TO RESTART FILE AT STEP 4260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11156.4 LDB: ============== END OF LOAD BALANCING =============== 11156.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11156.4 LDB: ============= START OF LOAD BALANCING ============== 11156.7 LDB: Largest compute 5796 load 0.023945 is 20.0% of average load 0.119539 LDB: Average compute 0.001372 is 1.1% of average load 0.119539 LDB: TIME 11156.7 LOAD: AVG 0.119539 MAX 0.170017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 11156.7 LOAD: AVG 0.119539 MAX 0.170017 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: TIME 11156.7 LOAD: AVG 0.119539 MAX 0.170017 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: ============== END OF LOAD BALANCING =============== 11156.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11156.7 PRESSURE: 4261000 39.3714 76.5408 13.8889 76.5403 18.7854 51.633 13.8891 51.6323 32.7438 GPRESSURE: 4261000 82.7592 -23.1837 43.2163 181.683 -3.38091 39.4326 -66.243 -14.3695 102.066 PRESSAVG: 4261000 -2.0734 29.6509 36.6337 29.6509 -4.56556 26.1075 36.6337 26.1075 -2.38509 GPRESSAVG: 4261000 -2.00676 29.2087 36.4529 29.7017 -4.46738 25.6934 36.4682 26.0485 -2.3278 TIMING: 4261000 CPU: 11155, 0.00350501/step Wall: 11155, 0.00350501/step, 5.58758 hours remaining, 206.671875 MB of memory in use. ENERGY: 4261000 651.9394 1897.7445 1819.6901 108.3533 -213180.9265 18260.3560 0.0000 0.0000 34518.9542 -155923.8889 298.8332 -190442.8432 -155828.1302 298.2677 30.3002 60.4813 560968.3924 -3.0080 -2.9340 PRESSURE: 4262000 146.044 30.1579 -24.1899 30.1597 89.822 -41.1238 -24.1888 -41.1235 158.126 GPRESSURE: 4262000 128.518 -47.5948 -126.79 82.0279 200.282 -83.5184 63.0277 -27.3127 163.476 PRESSAVG: 4262000 -21.7996 -8.67579 39.7128 -8.67578 9.78139 -21.5273 39.7128 -21.5272 27.9544 GPRESSAVG: 4262000 -21.6699 -8.40607 39.7794 -8.55146 9.45504 -21.249 39.9116 -21.3409 28.1381 TIMING: 4262000 CPU: 11157.5, 0.00258344/step Wall: 11157.5, 0.00258344/step, 4.11771 hours remaining, 207.078125 MB of memory in use. ENERGY: 4262000 662.7490 1849.0692 1859.2072 102.8278 -212828.9513 18182.9372 0.0000 0.0000 34502.2662 -155669.8947 298.6888 -190172.1609 -155572.2393 298.7694 131.3304 164.0919 561561.0863 5.3121 5.3077 PRESSURE: 4263000 70.703 39.5267 -65.0896 39.5269 -27.7309 -142.811 -65.0897 -142.812 82.8778 GPRESSURE: 4263000 95.8177 41.2466 -220.928 70.8384 -6.62682 -174.142 19.812 -214.134 132.635 PRESSAVG: 4263000 14.5724 2.52152 -20.4988 2.52151 23.2011 -11.8904 -20.4988 -11.8904 -12.121 GPRESSAVG: 4263000 14.3364 2.22473 -20.347 2.53481 23.4309 -11.9792 -20.5962 -12.1883 -12.1675 TIMING: 4263000 CPU: 11160.1, 0.00258727/step Wall: 11160.1, 0.00258727/step, 4.1231 hours remaining, 207.078125 MB of memory in use. ENERGY: 4263000 679.9419 1873.2404 1803.5160 100.2686 -212711.9369 18074.4409 0.0000 0.0000 34696.3611 -155484.1679 300.3691 -190180.5291 -155384.0414 300.2174 41.9500 73.9419 561623.7679 8.5508 8.5333 PRESSURE: 4264000 27.8576 145.44 3.57183 145.44 -4.23839 99.1051 3.57238 99.1047 -104.058 GPRESSURE: 4264000 67.7822 180.333 -21.7286 98.4586 13.5127 107.249 1.74654 68.5035 -69.9921 PRESSAVG: 4264000 6.57398 -1.56803 -27.7779 -1.56805 26.8101 2.12428 -27.7778 2.12428 -22.6634 GPRESSAVG: 4264000 6.52583 -1.50107 -28.3061 -1.29133 26.8507 1.99619 -27.4326 2.38913 -22.9161 TIMING: 4264000 CPU: 11162.7, 0.00258765/step Wall: 11162.7, 0.00258765/step, 4.12299 hours remaining, 207.078125 MB of memory in use. ENERGY: 4264000 637.2372 1860.5872 1818.8081 101.8226 -212661.9670 18061.5196 0.0000 0.0000 34738.6198 -155443.3725 300.7349 -190181.9923 -155347.0299 300.4610 -26.8128 3.7676 561368.1491 3.5735 3.4868 LDB: ============= START OF LOAD BALANCING ============== 11166.7 LDB: ============== END OF LOAD BALANCING =============== 11166.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11166.7 LDB: ============= START OF LOAD BALANCING ============== 11167 LDB: Largest compute 5796 load 0.024517 is 20.5% of average load 0.119620 LDB: Average compute 0.001364 is 1.1% of average load 0.119620 LDB: TIME 11167 LOAD: AVG 0.11962 MAX 0.173696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.992 MB LDB: TIME 11167 LOAD: AVG 0.11962 MAX 0.173696 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.066 MB LDB: TIME 11167 LOAD: AVG 0.11962 MAX 0.173696 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.066 MB LDB: ============== END OF LOAD BALANCING =============== 11167 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11167 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4265000 WRITING COORDINATES TO RESTART FILE AT STEP 4265000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4265000 31.0802 -133.007 -18.9127 -133.007 268.556 33.7666 -18.9132 33.7676 105.68 GPRESSURE: 4265000 70.0768 -68.7261 -32.7761 -162.397 292.818 84.4991 -46.825 27.5794 134.936 PRESSAVG: 4265000 0.309688 -10.8576 0.365654 -10.8576 -3.027 -0.516396 0.365695 -0.516398 7.57299 GPRESSAVG: 4265000 0.0881195 -9.99551 0.594968 -11.7463 -3.03087 -0.161499 -0.187708 -0.840808 7.5432 TIMING: 4265000 CPU: 11165.4, 0.00264907/step Wall: 11165.4, 0.00264907/step, 4.22012 hours remaining, 205.484375 MB of memory in use. ENERGY: 4265000 623.2217 1912.7547 1812.8454 108.6270 -212750.5046 18218.6424 0.0000 0.0000 35161.6409 -154912.7725 304.3970 -190074.4134 -154817.3978 300.6286 135.1052 165.9437 562928.1311 1.6186 1.5335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4265000 WRITING VELOCITIES TO RESTART FILE AT STEP 4265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4266000 -106.384 -0.195802 -15.1412 -0.194869 -17.4258 215.946 -15.1421 215.946 276.714 GPRESSURE: 4266000 -87.6908 -31.5674 -29.04 33.5556 36.8363 254.308 -72.1192 266.691 300.784 PRESSAVG: 4266000 -16.3323 -26.9784 -14.9936 -26.9784 -9.70923 16.9077 -14.9936 16.9076 24.5014 GPRESSAVG: 4266000 -16.1413 -27.2578 -14.986 -26.8304 -9.49767 16.7829 -15.3427 16.7575 24.498 TIMING: 4266000 CPU: 11168, 0.00259761/step Wall: 11168, 0.00259761/step, 4.13741 hours remaining, 205.484375 MB of memory in use. ENERGY: 4266000 637.1504 1884.7684 1860.0391 109.7034 -212963.9557 18373.0478 0.0000 0.0000 34340.7006 -155758.5461 297.2901 -190099.2467 -155667.8664 300.7318 50.9679 83.3099 561456.6823 -0.5134 -0.3803 PRESSURE: 4267000 187.703 64.3271 -12.8184 64.3267 178.444 -66.6661 -12.8184 -66.666 102.622 GPRESSURE: 4267000 222.273 98.58 -16.0916 18.4082 140.682 -95.6573 -87.6214 -6.46999 210.55 PRESSAVG: 4267000 16.8049 17.2521 10.5548 17.2521 -23.4169 -1.0933 10.5548 -1.09333 15.7574 GPRESSAVG: 4267000 16.7683 17.1032 10.4573 17.4698 -23.3501 -1.25593 10.8589 -0.980566 15.7115 TIMING: 4267000 CPU: 11170.5, 0.00258329/step Wall: 11170.5, 0.00258329/step, 4.11389 hours remaining, 205.484375 MB of memory in use. ENERGY: 4267000 616.8440 1905.3187 1833.6294 117.4412 -213144.8092 18471.3191 0.0000 0.0000 34564.3466 -155635.9102 299.2262 -190200.2568 -155521.7875 298.8332 156.2565 191.1685 562181.7604 3.0485 3.0432 PRESSURE: 4268000 -200.189 32.3532 188.071 32.3537 -65.806 137.391 188.071 137.391 94.1306 GPRESSURE: 4268000 -191.12 70.3668 182.016 84.4306 21.1302 170.631 164.096 185.501 111.559 PRESSAVG: 4268000 19.6441 14.4899 -4.11727 14.4899 -19.7904 -24.3609 -4.11733 -24.3609 -3.95358 GPRESSAVG: 4268000 19.5213 14.586 -4.12257 14.7915 -19.9402 -24.312 -4.15771 -24.4291 -3.78427 TIMING: 4268000 CPU: 11173.1, 0.0025793/step Wall: 11173.1, 0.0025793/step, 4.10683 hours remaining, 205.484375 MB of memory in use. ENERGY: 4268000 674.0702 1883.1062 1854.3709 102.0784 -212877.2465 18153.5138 0.0000 0.0000 34605.0340 -155605.0731 299.5784 -190210.1071 -155504.2507 299.4454 -57.2882 -19.4767 561742.8737 -1.3666 -1.4010 LDB: ============= START OF LOAD BALANCING ============== 11177.1 LDB: ============== END OF LOAD BALANCING =============== 11177.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11177.2 LDB: ============= START OF LOAD BALANCING ============== 11177.4 LDB: Largest compute 5796 load 0.023368 is 19.5% of average load 0.119621 LDB: Average compute 0.001366 is 1.1% of average load 0.119621 LDB: TIME 11177.4 LOAD: AVG 0.119621 MAX 0.173792 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.25 MB LDB: TIME 11177.4 LOAD: AVG 0.119621 MAX 0.173792 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.273 MB LDB: TIME 11177.4 LOAD: AVG 0.119621 MAX 0.173792 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.273 MB LDB: ============== END OF LOAD BALANCING =============== 11177.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11177.4 PRESSURE: 4269000 -130.909 -4.60893 -288.274 -4.60837 -125.009 -129 -288.273 -129.001 60.2958 GPRESSURE: 4269000 -103.814 -9.47079 -279.1 -30.9553 -109.463 -117.79 -254.167 -230.345 142.554 PRESSAVG: 4269000 -4.11805 15.2305 -7.01174 15.2305 24.9485 6.49136 -7.01172 6.49139 -23.4157 GPRESSAVG: 4269000 -4.04534 15.4458 -6.62174 14.7347 25.3797 6.4074 -7.13466 6.92124 -23.9265 TIMING: 4269000 CPU: 11175.7, 0.00259604/step Wall: 11175.7, 0.00259604/step, 4.13274 hours remaining, 207.015625 MB of memory in use. ENERGY: 4269000 619.1104 1909.4425 1827.8264 114.6951 -213129.6863 18152.4998 0.0000 0.0000 34409.7230 -156096.3891 297.8876 -190506.1121 -156000.8378 298.8460 -65.2076 -23.5747 561325.8644 -0.8617 -0.8640 PRESSURE: 4270000 15.4195 102.611 81.5741 102.61 -120.138 -4.63003 81.5745 -4.62969 84.5621 GPRESSURE: 4270000 6.84432 65.6204 102.562 122.326 -88.0886 2.98097 -13.4325 -72.2771 174.675 PRESSAVG: 4270000 15.5113 -18.058 9.18065 -18.058 19.9624 -28.7899 9.1807 -28.7899 -25.3725 GPRESSAVG: 4270000 15.5909 -18.0586 9.12742 -17.9915 19.7415 -28.8873 9.26865 -29.1363 -25.1543 TIMING: 4270000 CPU: 11178.3, 0.00258491/step Wall: 11178.3, 0.00258491/step, 4.11432 hours remaining, 207.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4270000 645.9241 1877.8415 1845.3073 107.4645 -213196.8642 18211.0064 0.0000 0.0000 34323.1543 -156186.1661 297.1382 -190509.3204 -156106.7538 298.1446 -6.7190 31.1435 561376.1017 3.3670 3.3927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4270000 WRITING COORDINATES TO RESTART FILE AT STEP 4270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4271000 6.18865 86.9611 146.327 86.9603 24.8465 -9.02054 146.325 -9.01886 -75.2666 GPRESSURE: 4271000 13.211 -39.492 148.114 159.566 49.2209 -62.9064 176.838 0.152931 -5.63954 PRESSAVG: 4271000 -23.2176 -4.07395 -17.4727 -4.07392 -17.5555 -23.2745 -17.4727 -23.2745 30.8898 GPRESSAVG: 4271000 -23.1364 -4.30955 -17.721 -3.63156 -17.473 -23.2003 -16.9353 -23.0268 30.7516 TIMING: 4271000 CPU: 11180.9, 0.00260099/step Wall: 11180.9, 0.00260099/step, 4.13918 hours remaining, 207.218750 MB of memory in use. ENERGY: 4271000 629.0346 1858.2955 1822.8183 92.2853 -213063.0275 18291.5406 0.0000 0.0000 34275.4613 -156093.5919 296.7253 -190369.0532 -155993.3179 298.4781 -14.7438 18.9308 562567.1001 -3.2944 -3.2859 PRESSURE: 4272000 69.1451 139.867 -30.2991 139.867 -210.989 106.017 -30.2987 106.019 112.219 GPRESSURE: 4272000 110.222 104.741 -57.9504 -12.7898 -115.828 139.711 -50.3711 95.769 84.9211 PRESSAVG: 4272000 20.0114 -13.4591 -9.52258 -13.4591 1.34359 0.89561 -9.52259 0.895555 -19.9088 GPRESSAVG: 4272000 20.2052 -13.5794 -9.64889 -13.4827 1.17105 1.07509 -9.79976 0.708954 -19.7989 TIMING: 4272000 CPU: 11183.5, 0.00258441/step Wall: 11183.5, 0.00258441/step, 4.11209 hours remaining, 207.218750 MB of memory in use. ENERGY: 4272000 642.8755 1902.8443 1818.3543 108.7285 -213102.1877 18366.4520 0.0000 0.0000 34300.8882 -155962.0450 296.9454 -190262.9332 -155863.6544 298.1193 -9.8752 26.4384 562914.2990 0.4821 0.5258 LDB: ============= START OF LOAD BALANCING ============== 11187.5 LDB: ============== END OF LOAD BALANCING =============== 11187.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11187.5 LDB: ============= START OF LOAD BALANCING ============== 11187.8 LDB: Largest compute 5796 load 0.023497 is 19.7% of average load 0.119509 LDB: Average compute 0.001371 is 1.1% of average load 0.119509 LDB: TIME 11187.8 LOAD: AVG 0.119509 MAX 0.175323 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 11187.8 LOAD: AVG 0.119509 MAX 0.175323 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: TIME 11187.8 LOAD: AVG 0.119509 MAX 0.175323 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: ============== END OF LOAD BALANCING =============== 11187.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11187.8 PRESSURE: 4273000 -129.303 -59.5032 -95.662 -59.5027 39.5424 -94.6364 -95.6623 -94.6348 73.9365 GPRESSURE: 4273000 -84.5655 -10.7242 -117.205 -108.373 97.9113 -135.496 -105.627 -104.32 73.3882 PRESSAVG: 4273000 22.4114 -17.5982 -8.14602 -17.5982 -0.188103 -3.63418 -8.14604 -3.63418 -5.81573 GPRESSAVG: 4273000 22.3397 -17.4797 -7.84333 -17.7331 -0.140943 -3.90146 -8.39539 -3.44767 -5.79076 TIMING: 4273000 CPU: 11186.1, 0.00260217/step Wall: 11186.1, 0.00260217/step, 4.13962 hours remaining, 207.203125 MB of memory in use. ENERGY: 4273000 629.9300 1909.4691 1825.8373 103.2862 -212738.8976 18197.7384 0.0000 0.0000 34538.6055 -155534.0310 299.0034 -190072.6365 -155441.5108 299.5101 -5.2747 28.9114 563758.4526 5.4692 5.4693 PRESSURE: 4274000 -233.557 126.219 125.916 126.22 132.096 -146.311 125.916 -146.309 -223.395 GPRESSURE: 4274000 -191.596 159.947 76.4256 157.46 69.5742 -113.502 154.336 -173.797 -103.417 PRESSAVG: 4274000 6.65878 3.8364 -0.566006 3.83642 -7.14836 -1.51759 -0.565991 -1.51767 2.56394 GPRESSAVG: 4274000 6.30129 4.0053 -1.08889 3.86649 -7.18531 -1.18567 -0.313644 -2.12959 2.7995 TIMING: 4274000 CPU: 11188.7, 0.00258472/step Wall: 11188.7, 0.00258472/step, 4.11114 hours remaining, 207.406250 MB of memory in use. ENERGY: 4274000 653.5017 1837.1400 1834.9426 106.2814 -212983.8336 18079.1826 0.0000 0.0000 34621.3615 -155851.4237 299.7198 -190472.7852 -155754.8890 299.9100 -108.2854 -75.1460 562364.6614 0.6915 0.6385 PRESSURE: 4275000 7.83714 45.5965 73.5684 45.5966 -65.5889 41.8072 73.5687 41.8097 -106.488 GPRESSURE: 4275000 -12.9123 71.9709 -9.49972 65.3265 -18.7681 37.0602 115.59 -59.9532 -26.3613 PRESSAVG: 4275000 2.46209 -25.8763 -11.7945 -25.8763 -2.13024 -27.3942 -11.7945 -27.3943 7.69072 GPRESSAVG: 4275000 2.8181 -26.0881 -11.5013 -25.8423 -1.92634 -27.5961 -11.4563 -26.9223 7.47543 TIMING: 4275000 CPU: 11191.3, 0.00258557/step Wall: 11191.3, 0.00258557/step, 4.11177 hours remaining, 207.445312 MB of memory in use. ENERGY: 4275000 666.7144 1914.6229 1838.8968 100.1943 -212996.7038 18213.6116 0.0000 0.0000 34531.6431 -155731.0207 298.9431 -190262.6638 -155634.9066 298.9184 -54.7467 -19.3472 563006.4750 2.6742 2.7891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4275000 WRITING COORDINATES TO RESTART FILE AT STEP 4275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4276000 -104.924 168.456 -56.5901 168.456 187.983 -2.74386 -56.5915 -2.74389 34.1509 GPRESSURE: 4276000 -124.824 105.541 -35.0761 170.562 245.932 13.3031 -122.611 -7.52355 91.599 PRESSAVG: 4276000 9.48016 23.0764 -27.8067 23.0764 -5.82462 -56.8962 -27.8067 -56.8962 -15.795 GPRESSAVG: 4276000 9.43747 23.3596 -27.8964 22.9195 -5.82266 -57.4749 -28.0378 -56.8964 -15.5378 TIMING: 4276000 CPU: 11196.1, 0.00482173/step Wall: 11196.1, 0.00482173/step, 7.66655 hours remaining, 207.445312 MB of memory in use. ENERGY: 4276000 615.0021 1906.4551 1799.0341 107.1089 -212961.5021 18267.4236 0.0000 0.0000 34308.5879 -155957.8904 297.0121 -190266.4783 -155870.1623 299.0691 39.0699 70.9023 563198.0220 -4.0465 -3.9743 LDB: ============= START OF LOAD BALANCING ============== 11200.1 LDB: ============== END OF LOAD BALANCING =============== 11200.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11200.1 LDB: ============= START OF LOAD BALANCING ============== 11200.4 LDB: Largest compute 5785 load 0.022909 is 19.2% of average load 0.119607 LDB: Average compute 0.001366 is 1.1% of average load 0.119607 LDB: TIME 11200.4 LOAD: AVG 0.119607 MAX 0.175291 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.195 MB LDB: TIME 11200.4 LOAD: AVG 0.119607 MAX 0.175291 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.199 MB LDB: TIME 11200.4 LOAD: AVG 0.119607 MAX 0.175291 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.199 MB LDB: ============== END OF LOAD BALANCING =============== 11200.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11200.4 PRESSURE: 4277000 37.456 -165.364 98.302 -165.363 92.0834 159.606 98.3018 159.606 -40.0145 GPRESSURE: 4277000 91.3467 -173.665 88.5226 -172.784 136.755 131.982 98.6716 179.231 -29.9795 PRESSAVG: 4277000 0.74473 9.96923 -0.331782 9.96921 5.8349 -10.651 -0.331792 -10.651 -15.9525 GPRESSAVG: 4277000 1.0898 9.74438 -0.368092 9.93483 5.59215 -10.2475 -0.0405489 -10.3931 -15.9053 TIMING: 4277000 CPU: 11198.7, 0.00259069/step Wall: 11198.7, 0.00259069/step, 4.11848 hours remaining, 206.738281 MB of memory in use. ENERGY: 4277000 636.4544 1871.8744 1809.4785 107.3652 -213098.3774 18324.3901 0.0000 0.0000 34649.7561 -155699.0586 299.9656 -190348.8147 -155603.5914 298.6075 29.8416 66.0408 561801.5130 -3.1243 -3.0744 PRESSURE: 4278000 -205.926 5.02996 47.936 5.02973 76.6805 -97.3792 47.9359 -97.3776 81.4807 GPRESSURE: 4278000 -190.764 41.6791 191.432 64.6998 137.476 -132.72 42.8047 -111.099 109.456 PRESSAVG: 4278000 -55.7536 38.4924 23.683 38.4924 44.9177 26.644 23.683 26.644 12.277 GPRESSAVG: 4278000 -56.2872 38.5322 23.9706 38.5436 45.3092 26.6559 23.6207 26.6843 12.1982 TIMING: 4278000 CPU: 11201.3, 0.00258843/step Wall: 11201.3, 0.00258843/step, 4.11417 hours remaining, 206.882812 MB of memory in use. ENERGY: 4278000 623.2695 1862.7506 1849.9179 101.1674 -213126.1291 18213.3369 0.0000 0.0000 34403.9603 -156071.7265 297.8377 -190475.6868 -155973.9570 299.3391 -15.9215 18.7225 561855.2645 0.4804 0.4067 PRESSURE: 4279000 123.243 -82.3088 34.9684 -82.3089 -3.61618 40.5835 34.9695 40.5818 -10.2197 GPRESSURE: 4279000 138.281 -113.535 12.5328 -62.2532 27.7958 17.373 27.738 -55.3479 35.0047 PRESSAVG: 4279000 -41.2653 15.4924 23.0994 15.4924 16.0155 -10.8249 23.0994 -10.8249 10.3641 GPRESSAVG: 4279000 -40.8745 15.3062 22.6991 15.6598 15.9194 -10.6553 23.2642 -11.019 10.1474 TIMING: 4279000 CPU: 11203.8, 0.00258222/step Wall: 11203.8, 0.00258222/step, 4.10358 hours remaining, 206.953125 MB of memory in use. ENERGY: 4279000 656.5856 1848.0953 1849.9648 97.1245 -213215.0200 18176.0299 0.0000 0.0000 34506.7902 -156080.4297 298.7279 -190587.2199 -155984.3447 298.5318 36.4691 67.0271 561400.2459 -4.9619 -4.9359 PRESSURE: 4280000 66.734 -231.132 -11.1207 -231.131 -60.0286 40.7989 -11.1208 40.7983 -33.2927 GPRESSURE: 4280000 82.177 -136.988 -76.03 -292.145 8.58417 64.1958 -78.5871 99.8892 -26.2582 PRESSAVG: 4280000 14.0222 23.2324 19.1314 23.2323 -9.24453 10.0819 19.1314 10.0818 13.3683 GPRESSAVG: 4280000 13.9679 23.4686 19.4477 23.4044 -9.29288 9.58867 19.1233 10.5154 13.4174 TIMING: 4280000 CPU: 11206.4, 0.00258195/step Wall: 11206.4, 0.00258195/step, 4.10243 hours remaining, 206.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4280000 606.3491 1856.4966 1843.7510 110.8735 -213172.3251 18246.0317 0.0000 0.0000 34141.2216 -156367.6017 295.5632 -190508.8233 -156277.5902 297.9888 -8.8625 21.5010 561608.2428 6.0487 6.0308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4280000 WRITING COORDINATES TO RESTART FILE AT STEP 4280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11210.5 LDB: ============== END OF LOAD BALANCING =============== 11210.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11210.5 LDB: ============= START OF LOAD BALANCING ============== 11210.8 LDB: Largest compute 5785 load 0.023245 is 19.4% of average load 0.119610 LDB: Average compute 0.001365 is 1.1% of average load 0.119610 LDB: TIME 11210.8 LOAD: AVG 0.11961 MAX 0.173769 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.168 MB LDB: TIME 11210.8 LOAD: AVG 0.11961 MAX 0.173769 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.168 MB LDB: TIME 11210.8 LOAD: AVG 0.11961 MAX 0.173769 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11210.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11210.8 PRESSURE: 4281000 -185.752 -67.3591 36.183 -67.3587 -313.8 -74.7008 36.1827 -74.7005 -201.677 GPRESSURE: 4281000 -205.019 -116.396 64.5864 -59.7636 -258.531 -9.81329 -78.18 -111.726 -143.012 PRESSAVG: 4281000 10.1069 11.1834 -13.3632 11.1834 4.34026 9.62446 -13.3632 9.62453 -20.6751 GPRESSAVG: 4281000 10.259 11.073 -13.5139 10.9223 4.47464 9.97598 -13.0302 9.28426 -20.8196 TIMING: 4281000 CPU: 11209.1, 0.00267968/step Wall: 11209.1, 0.00267968/step, 4.25697 hours remaining, 206.035156 MB of memory in use. ENERGY: 4281000 654.9188 1899.3662 1850.2185 97.9444 -212912.1718 17923.4894 0.0000 0.0000 34424.8612 -156061.3735 298.0187 -190486.2346 -155975.4331 298.0270 -233.7431 -202.1876 561966.1899 -2.0760 -2.0287 PRESSURE: 4282000 -25.8845 58.5534 -118.716 58.5531 -41.9294 -55.2054 -118.715 -55.2066 -146.696 GPRESSURE: 4282000 44.2119 86.3533 -70.9875 102.614 -18.4464 -108.861 -244.988 -48.4915 -147.722 PRESSAVG: 4282000 5.44861 16.941 -8.79362 16.9409 3.40252 8.96754 -8.79363 8.96752 -10.6079 GPRESSAVG: 4282000 5.61503 16.8642 -9.16066 17.1252 3.25102 8.73164 -8.99485 8.73749 -10.7923 TIMING: 4282000 CPU: 11211.7, 0.00258389/step Wall: 11211.7, 0.00258389/step, 4.10408 hours remaining, 206.035156 MB of memory in use. ENERGY: 4282000 625.6075 1911.2929 1853.2393 120.5194 -213179.9526 18122.1005 0.0000 0.0000 34516.5226 -156030.6704 298.8122 -190547.1930 -155929.1463 298.7274 -71.5032 -40.6523 560556.5126 -0.5856 -0.6421 PRESSURE: 4283000 125.606 -50.2458 -137.866 -50.2464 12.4502 11.691 -137.866 11.6914 -194.831 GPRESSURE: 4283000 140.508 -53.0386 -129.808 37.7208 79.8163 80.9837 -108.909 -98.7187 -181.704 PRESSAVG: 4283000 -16.7273 4.66695 -13.1628 4.66696 -11.1717 5.89795 -13.1628 5.89791 44.0797 GPRESSAVG: 4283000 -17.2935 4.65258 -12.9541 4.58012 -10.7156 5.97562 -12.8769 5.66171 44.1547 TIMING: 4283000 CPU: 11214.3, 0.00258763/step Wall: 11214.3, 0.00258763/step, 4.1093 hours remaining, 206.035156 MB of memory in use. ENERGY: 4283000 648.9477 1883.1914 1817.8804 108.5352 -212895.4773 18145.7587 0.0000 0.0000 34590.2728 -155700.8911 299.4506 -190291.1640 -155596.5528 299.9856 -18.9250 12.8734 561813.5799 5.3936 5.3819 PRESSURE: 4284000 -267.207 71.7541 -1.07385 71.754 -64.2092 17.4151 -1.07494 17.414 25.3304 GPRESSURE: 4284000 -282.268 120.25 -36.7978 41.7043 1.62441 29.5357 -47.5846 31.064 58.8796 PRESSAVG: 4284000 -7.33551 24.1801 -8.91326 24.18 18.3316 8.4829 -8.91324 8.4829 -17.2724 GPRESSAVG: 4284000 -7.55047 24.4357 -8.45244 24.3212 18.3262 8.43608 -9.40219 8.27887 -17.218 TIMING: 4284000 CPU: 11216.9, 0.00259111/step Wall: 11216.9, 0.00259111/step, 4.1141 hours remaining, 206.035156 MB of memory in use. ENERGY: 4284000 649.8707 1956.8707 1807.6232 111.9000 -212803.3491 18015.4206 0.0000 0.0000 34596.1081 -155665.5558 299.5012 -190261.6639 -155574.5112 299.9040 -102.0286 -73.9214 561699.4801 -2.0921 -2.1474 LDB: ============= START OF LOAD BALANCING ============== 11220.9 LDB: ============== END OF LOAD BALANCING =============== 11220.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11220.9 LDB: ============= START OF LOAD BALANCING ============== 11221.2 LDB: Largest compute 5796 load 0.023371 is 19.5% of average load 0.119605 LDB: Average compute 0.001363 is 1.1% of average load 0.119605 LDB: TIME 11221.2 LOAD: AVG 0.119605 MAX 0.173772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.992 MB LDB: TIME 11221.2 LOAD: AVG 0.119605 MAX 0.173772 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.199 MB LDB: TIME 11221.2 LOAD: AVG 0.119605 MAX 0.173772 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11221.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11221.2 PRESSURE: 4285000 -115.458 -117.901 23.112 -117.902 -84.2667 -47.1901 23.1132 -47.1887 196.259 GPRESSURE: 4285000 -85.6796 -118.307 86.1337 -99.8367 13.9751 -8.05426 -157.871 -52.1966 176.679 PRESSAVG: 4285000 4.0924 -20.2306 -17.5355 -20.2306 -7.75145 -0.141105 -17.5355 -0.141074 0.541823 GPRESSAVG: 4285000 4.53301 -20.4682 -18.0401 -20.3666 -8.04062 -0.208704 -17.2793 -0.0369314 0.293711 TIMING: 4285000 CPU: 11219.5, 0.00259999/step Wall: 11219.5, 0.00259999/step, 4.12748 hours remaining, 206.535156 MB of memory in use. ENERGY: 4285000 630.2839 1867.0469 1804.1581 117.9534 -212860.0910 18382.4377 0.0000 0.0000 34782.7019 -155275.5090 301.1165 -190058.2109 -155184.5993 299.7230 -1.1552 34.9915 564803.2538 -1.0391 -1.0713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4285000 WRITING COORDINATES TO RESTART FILE AT STEP 4285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4286000 -210.889 -67.5646 -43.5428 -67.565 -232.692 92.2896 -43.5429 92.291 173.398 GPRESSURE: 4286000 -151.096 20.2555 13.6908 -2.82632 -129.799 71.037 -73.758 138.529 115.526 PRESSAVG: 4286000 28.5048 1.54301 26.2154 1.54304 -23.8969 31.3674 26.2153 31.3675 -1.96936 GPRESSAVG: 4286000 28.1298 1.69682 26.7128 1.29561 -23.857 31.3159 26.1107 31.5846 -1.6535 TIMING: 4286000 CPU: 11222.3, 0.00280408/step Wall: 11222.3, 0.00280408/step, 4.4507 hours remaining, 206.863281 MB of memory in use. ENERGY: 4286000 649.9380 1882.7014 1809.2929 99.0350 -213029.4726 18195.8981 0.0000 0.0000 34664.6497 -155727.9575 300.0945 -190392.6072 -155631.8287 299.5504 -90.0609 -55.1230 563442.5745 0.8795 0.8731 PRESSURE: 4287000 -37.1007 -84.6021 16.8371 -84.6032 4.9465 14.5328 16.837 14.5329 -257.864 GPRESSURE: 4287000 -64.3477 -54.9196 9.72237 -54.3608 36.77 14.4103 16.8263 7.59881 -167.849 PRESSAVG: 4287000 -42.0271 1.83554 -13.8165 1.83553 33.759 16.1538 -13.8165 16.1538 24.9604 GPRESSAVG: 4287000 -42.3078 1.94141 -14.6549 1.70161 34.2614 16.1592 -13.2352 16.219 24.8005 TIMING: 4287000 CPU: 11224.9, 0.00258661/step Wall: 11224.9, 0.00258661/step, 4.10481 hours remaining, 206.863281 MB of memory in use. ENERGY: 4287000 645.1967 1872.3024 1831.7385 106.0022 -212568.9385 18068.2647 0.0000 0.0000 34712.5962 -155332.8378 300.5096 -190045.4340 -155234.3740 299.0800 -96.6726 -65.1421 563101.8766 5.5641 5.5847 PRESSURE: 4288000 -39.6024 -4.74343 15.2835 -4.74347 103.228 14.6975 15.2833 14.6976 55.4771 GPRESSURE: 4288000 -33.5741 59.4537 11.6822 -44.7768 143.582 67.0345 -43.9316 -19.977 98.2131 PRESSAVG: 4288000 22.5899 11.0255 17.1354 11.0255 -5.78426 -35.9114 17.1354 -35.9114 -0.811837 GPRESSAVG: 4288000 22.5948 10.7435 17.693 10.9069 -5.87293 -35.879 16.6021 -36.0923 -0.702722 TIMING: 4288000 CPU: 11227.4, 0.00258493/step Wall: 11227.4, 0.00258493/step, 4.10142 hours remaining, 206.863281 MB of memory in use. ENERGY: 4288000 666.4710 1877.3882 1803.6688 116.7624 -213113.2810 18257.8296 0.0000 0.0000 34897.4099 -155493.7510 302.1096 -190391.1609 -155400.6402 300.3434 39.7009 69.4070 558869.7379 5.3313 5.3397 LDB: ============= START OF LOAD BALANCING ============== 11231.5 LDB: ============== END OF LOAD BALANCING =============== 11231.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11231.5 LDB: ============= START OF LOAD BALANCING ============== 11231.7 LDB: Largest compute 5785 load 0.025072 is 21.0% of average load 0.119627 LDB: Average compute 0.001363 is 1.1% of average load 0.119627 LDB: TIME 11231.7 LOAD: AVG 0.119627 MAX 0.17465 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.539 MB LDB: TIME 11231.7 LOAD: AVG 0.119627 MAX 0.17465 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.543 MB LDB: TIME 11231.7 LOAD: AVG 0.119627 MAX 0.17465 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11231.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11231.7 PRESSURE: 4289000 106.818 -16.4866 98.0842 -16.4857 -39.6259 -89.1633 98.0846 -89.164 -115.525 GPRESSURE: 4289000 107.295 -14.9624 138.719 -53.9912 7.30451 -64.9792 147.108 -75.8892 -68.8411 PRESSAVG: 4289000 -27.5455 -20.4301 4.77081 -20.4301 23.2541 -25.9428 4.77078 -25.9428 17.8101 GPRESSAVG: 4289000 -27.1691 -20.5395 4.87967 -20.4318 23.0777 -25.7367 4.86663 -25.6853 17.7972 TIMING: 4289000 CPU: 11230.1, 0.00260601/step Wall: 11230.1, 0.00260601/step, 4.13415 hours remaining, 205.562500 MB of memory in use. ENERGY: 4289000 650.4276 1912.6433 1843.2317 113.6987 -212961.6525 18167.4603 0.0000 0.0000 34612.2049 -155661.9859 299.6405 -190274.1909 -155570.1542 299.9221 -16.1109 15.2528 562340.4530 4.5063 4.5686 PRESSURE: 4290000 298.155 -251.781 -158.522 -251.781 277.47 -14.0512 -158.522 -14.0515 -93.372 GPRESSURE: 4290000 343.878 -252.114 -179.866 -235.508 242.666 -27.8535 -160.186 -1.36929 -13.6214 PRESSAVG: 4290000 18.8779 1.77989 -20.452 1.77986 30.2966 10.2928 -20.452 10.2929 -35.4909 GPRESSAVG: 4290000 18.9697 1.83884 -20.6437 2.34268 30.454 10.1 -20.2302 9.93151 -35.7398 TIMING: 4290000 CPU: 11232.6, 0.00258422/step Wall: 11232.6, 0.00258422/step, 4.09885 hours remaining, 205.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4290000 623.0192 1926.9019 1815.8707 115.7548 -213424.9935 18476.1205 0.0000 0.0000 34649.2046 -155818.1217 299.9608 -190467.3263 -155725.5122 299.7489 160.7510 190.9744 561686.6122 4.5612 4.5613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4290000 WRITING COORDINATES TO RESTART FILE AT STEP 4290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4291000 70.6571 -66.8562 -87.7693 -66.8562 -83.217 -59.9776 -87.7699 -59.9771 218.645 GPRESSURE: 4291000 94.1804 -25.6456 -107.424 -113.059 -46.5043 -63.2624 -15.8976 -58.1779 242.99 PRESSAVG: 4291000 34.9698 -23.7742 -19.6214 -23.7742 -6.98405 1.23363 -19.6214 1.23363 -19.0485 GPRESSAVG: 4291000 34.8602 -23.8802 -19.947 -23.9704 -6.91186 1.49772 -19.4887 1.10841 -19.2291 TIMING: 4291000 CPU: 11236, 0.00336622/step Wall: 11236, 0.00336622/step, 5.33826 hours remaining, 205.890625 MB of memory in use. ENERGY: 4291000 639.6911 1936.6033 1840.5270 98.4919 -213032.3166 18244.3364 0.0000 0.0000 34596.4004 -155676.2665 299.5037 -190272.6669 -155576.7864 299.5196 68.6952 96.8886 560650.6799 2.9791 2.9064 PRESSURE: 4292000 -111.997 -171.127 72.6269 -171.127 19.9214 -132.066 72.6269 -132.067 2.53234 GPRESSURE: 4292000 -65.0019 -121.92 106.101 -155.146 52.2369 -109.465 15.3732 -131.781 26.4273 PRESSAVG: 4292000 22.932 5.36642 -30.8751 5.3664 -11.7761 -4.33163 -30.8751 -4.33167 9.9892 GPRESSAVG: 4292000 22.9543 5.90647 -30.5675 4.97685 -11.9262 -4.65854 -31.4804 -3.76386 10.103 TIMING: 4292000 CPU: 11238.6, 0.0025822/step Wall: 11238.6, 0.0025822/step, 4.09422 hours remaining, 205.890625 MB of memory in use. ENERGY: 4292000 628.3948 1840.3710 1824.7043 102.8785 -212731.6103 18070.4094 0.0000 0.0000 34749.8127 -155515.0396 300.8318 -190264.8523 -155423.2838 299.6859 -29.8479 4.5541 561775.6297 7.0484 7.0437 LDB: ============= START OF LOAD BALANCING ============== 11242.6 LDB: ============== END OF LOAD BALANCING =============== 11242.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11242.6 LDB: ============= START OF LOAD BALANCING ============== 11242.9 LDB: Largest compute 5796 load 0.024518 is 20.5% of average load 0.119578 LDB: Average compute 0.001365 is 1.1% of average load 0.119578 LDB: TIME 11242.9 LOAD: AVG 0.119578 MAX 0.173536 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.566 MB LDB: TIME 11242.9 LOAD: AVG 0.119578 MAX 0.173536 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: TIME 11242.9 LOAD: AVG 0.119578 MAX 0.173536 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.566 MB LDB: ============== END OF LOAD BALANCING =============== 11242.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11242.9 PRESSURE: 4293000 278.074 -97.2826 24.9485 -97.2829 584.012 -147.409 24.9482 -147.408 127.991 GPRESSURE: 4293000 324.592 -70.6241 -14.8393 -43.1368 603.669 -126.251 25.9849 -101.937 158.439 PRESSAVG: 4293000 22.1167 -33.7112 -18.5339 -33.7112 -36.6901 6.34166 -18.5339 6.34163 17.3629 GPRESSAVG: 4293000 22.2801 -33.746 -18.3338 -33.5191 -36.7104 6.45138 -18.2504 6.00707 17.3101 TIMING: 4293000 CPU: 11241.2, 0.00259648/step Wall: 11241.2, 0.00259648/step, 4.11614 hours remaining, 204.683594 MB of memory in use. ENERGY: 4293000 653.7988 1879.1016 1838.6138 119.7937 -213554.6829 18872.3754 0.0000 0.0000 34616.0223 -155574.9773 299.6736 -190190.9996 -155481.6509 299.9568 330.0257 362.2331 562483.0882 0.9298 0.9599 PRESSURE: 4294000 -267.413 189.912 28.4907 189.912 -167.08 34.6932 28.4904 34.6929 93.5059 GPRESSURE: 4294000 -221.129 113.525 6.33186 162.868 -118.415 51.6441 -36.6571 9.42813 104.569 PRESSAVG: 4294000 5.50758 -32.9722 -17.8935 -32.9721 -30.3367 7.0516 -17.8936 7.0516 17.1673 GPRESSAVG: 4294000 5.24584 -33.2595 -18.2626 -32.9266 -30.2949 7.03761 -17.8768 7.55309 17.3073 TIMING: 4294000 CPU: 11243.8, 0.0025839/step Wall: 11243.8, 0.0025839/step, 4.09548 hours remaining, 204.683594 MB of memory in use. ENERGY: 4294000 644.0748 1844.9381 1836.8618 100.2960 -212923.3159 18112.6752 0.0000 0.0000 34690.7826 -155693.6874 300.3208 -190384.4700 -155605.4315 299.8964 -113.6623 -78.3248 561517.5629 -2.5539 -2.5806 PRESSURE: 4295000 -0.927919 -49.0856 3.29382 -49.0861 -172.217 -176.611 3.29274 -176.611 58.0497 GPRESSURE: 4295000 2.50756 -56.6285 -34.7133 -116.325 -87.4884 -27.2202 25.5843 -198.107 71.4153 PRESSAVG: 4295000 12.6276 -5.11505 -1.19309 -5.11507 16.321 1.69822 -1.1931 1.69821 -19.8464 GPRESSAVG: 4295000 12.7333 -5.28441 -0.911549 -4.75111 16.3002 1.88662 -1.05919 1.23201 -19.9643 TIMING: 4295000 CPU: 11246.4, 0.00258549/step Wall: 11246.4, 0.00258549/step, 4.09728 hours remaining, 204.683594 MB of memory in use. ENERGY: 4295000 659.2494 1926.0542 1833.9234 120.5237 -212882.4806 17997.6137 0.0000 0.0000 34397.6207 -155947.4954 297.7828 -190345.1162 -155860.2826 299.6519 -38.3649 -4.5218 560137.3249 3.0340 3.0230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4295000 WRITING COORDINATES TO RESTART FILE AT STEP 4295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4296000 -74.3004 35.8526 118.528 35.8529 -256.98 99.0363 118.527 99.0376 7.77625 GPRESSURE: 4296000 26.9854 -3.98086 110.807 64.8917 -171.12 194.422 79.7504 71.8592 -70.6533 PRESSAVG: 4296000 -21.1139 -11.434 -21.3575 -11.434 46.7074 -1.18883 -21.3575 -1.18885 -14.7533 GPRESSAVG: 4296000 -21.4062 -11.0722 -21.4669 -11.2096 46.7933 -1.28195 -21.1125 -1.29118 -14.4938 TIMING: 4296000 CPU: 11249.1, 0.00272255/step Wall: 11249.1, 0.00272256/step, 4.31374 hours remaining, 204.683594 MB of memory in use. ENERGY: 4296000 642.8100 1895.2382 1851.2966 115.5523 -213049.6434 18148.8130 0.0000 0.0000 34612.8078 -155783.1256 299.6457 -190395.9334 -155686.9327 299.0237 -107.8346 -71.5959 563037.9015 3.6134 3.6311 LDB: ============= START OF LOAD BALANCING ============== 11253.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11253.1 LDB: =============== DONE WITH MIGRATION ================ 11253.1 LDB: ============= START OF LOAD BALANCING ============== 11253.4 LDB: Largest compute 5796 load 0.024213 is 20.2% of average load 0.119608 LDB: Average compute 0.001359 is 1.1% of average load 0.119608 LDB: TIME 11253.4 LOAD: AVG 0.119608 MAX 0.170936 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 11253.4 LOAD: AVG 0.119608 MAX 0.170936 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: TIME 11253.4 LOAD: AVG 0.119608 MAX 0.170936 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11253.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11253.4 PRESSURE: 4297000 -178.562 82.4093 137.482 82.4098 2.37021 -124.664 137.483 -124.665 228.418 GPRESSURE: 4297000 -79.4905 -13.7722 91.0624 34.1018 -28.4744 -184.59 232.821 -74.4437 254.683 PRESSAVG: 4297000 -4.24068 -32.3016 -22.5492 -32.3016 12.6305 -7.55664 -22.5492 -7.55668 -22.2577 GPRESSAVG: 4297000 -4.27067 -32.1189 -22.4636 -32.9815 12.6744 -7.3713 -23.1102 -7.77173 -22.1488 TIMING: 4297000 CPU: 11251.7, 0.00260024/step Wall: 11251.7, 0.00260024/step, 4.11921 hours remaining, 205.996094 MB of memory in use. ENERGY: 4297000 631.1870 1911.0200 1848.8615 97.7537 -212780.7400 18058.3062 0.0000 0.0000 34530.6823 -155702.9293 298.9348 -190233.6116 -155608.2809 299.0758 17.4087 48.9061 562210.0620 -4.6226 -4.5817 PRESSURE: 4298000 149.067 -81.7602 139.567 -81.7603 -42.8008 -69.6245 139.568 -69.6248 -34.5619 GPRESSURE: 4298000 153.596 -26.2226 129.062 -96.7112 -26.0887 -10.7335 38.7961 -111.204 47.5078 PRESSAVG: 4298000 -14.4627 -6.82877 3.13756 -6.82879 7.3375 23.9821 3.13752 23.9821 42.7586 GPRESSAVG: 4298000 -14.3545 -7.06151 3.43947 -6.5983 7.30292 24.0996 3.35205 23.7304 42.6238 TIMING: 4298000 CPU: 11254.3, 0.00258171/step Wall: 11254.3, 0.00258171/step, 4.08915 hours remaining, 206.199219 MB of memory in use. ENERGY: 4298000 645.0154 1900.1932 1834.7759 103.7298 -212620.6176 18108.5528 0.0000 0.0000 34700.6527 -155327.6978 300.4062 -190028.3505 -155242.3962 299.6140 23.9015 58.3383 562045.5990 11.8778 11.8574 PRESSURE: 4299000 -217.959 87.5417 -100.976 87.5422 79.1694 -82.0927 -100.975 -82.0934 14.9469 GPRESSURE: 4299000 -169.439 62.4015 -67.6735 139.234 149.85 -78.6775 -73.3109 -39.2856 -6.41696 PRESSAVG: 4299000 -15.5727 0.874893 -14.3831 0.874855 -41.4714 -14.6929 -14.3831 -14.6929 63.7367 GPRESSAVG: 4299000 -15.6262 1.18433 -14.8365 0.640965 -41.5879 -15.0268 -14.6224 -14.6288 63.8151 TIMING: 4299000 CPU: 11256.8, 0.00258589/step Wall: 11256.8, 0.00258589/step, 4.09505 hours remaining, 206.238281 MB of memory in use. ENERGY: 4299000 628.8749 1892.9766 1838.1657 99.8646 -212796.7123 17924.4326 0.0000 0.0000 34544.7228 -155867.6750 299.0563 -190412.3978 -155778.2292 299.3806 -41.2808 -8.6688 560053.9269 2.2309 2.2003 PRESSURE: 4300000 54.5173 163.677 105.149 163.677 -121.768 -44.2307 105.15 -44.2294 -74.2992 GPRESSURE: 4300000 66.1647 162.645 108.679 142.021 -78.2176 -19.4057 101.421 -16.6957 -28.3565 PRESSAVG: 4300000 -13.1647 -7.98671 -9.6541 -7.98671 30.2167 -17.6718 -9.65411 -17.6718 -4.41494 GPRESSAVG: 4300000 -13.3093 -8.33118 -9.29913 -7.53105 30.3634 -17.5383 -9.4904 -17.1915 -4.61188 TIMING: 4300000 CPU: 11259.4, 0.00258298/step Wall: 11259.4, 0.00258298/step, 4.08973 hours remaining, 206.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4300000 656.9350 1898.5315 1824.4018 110.5853 -212772.4040 18087.6607 0.0000 0.0000 34637.1442 -155557.1457 299.8564 -190194.2898 -155467.7851 299.4519 -47.1833 -13.4698 561627.7729 4.2123 4.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4300000 WRITING COORDINATES TO RESTART FILE AT STEP 4300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11263.5 LDB: ============== END OF LOAD BALANCING =============== 11263.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11263.5 LDB: ============= START OF LOAD BALANCING ============== 11263.7 LDB: Largest compute 5785 load 0.022925 is 19.2% of average load 0.119560 LDB: Average compute 0.001357 is 1.1% of average load 0.119560 LDB: TIME 11263.7 LOAD: AVG 0.11956 MAX 0.171883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.68 MB LDB: TIME 11263.7 LOAD: AVG 0.11956 MAX 0.171883 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.883 MB LDB: TIME 11263.7 LOAD: AVG 0.11956 MAX 0.171883 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11263.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11263.7 PRESSURE: 4301000 -199.121 -149.625 -175.77 -149.624 -152.077 125.662 -175.77 125.661 -149.669 GPRESSURE: 4301000 -144.676 -147.826 -217.602 -210.295 -133.635 91.2761 -110.048 121.762 -122.881 PRESSAVG: 4301000 21.3611 -8.20382 -8.54085 -8.20383 3.71952 14.1773 -8.54088 14.1773 -24.2545 GPRESSAVG: 4301000 21.5039 -8.04994 -8.68838 -8.36741 3.38234 14.1412 -8.14286 13.7431 -24.2482 TIMING: 4301000 CPU: 11262, 0.00261114/step Wall: 11262, 0.00261114/step, 4.13358 hours remaining, 205.937500 MB of memory in use. ENERGY: 4301000 643.8428 1919.4256 1825.0575 100.1370 -212850.8062 17983.1136 0.0000 0.0000 34585.6203 -155793.6093 299.4104 -190379.2296 -155703.8955 299.4483 -166.9556 -133.7306 563282.2845 0.2754 0.2127 PRESSURE: 4302000 -279.993 -27.7259 9.97613 -27.7262 -190.773 -168.114 9.97625 -168.115 -244.432 GPRESSURE: 4302000 -258.91 -13.8132 -97.4796 13.6942 -112.299 -186.675 57.7805 -208.901 -240.094 PRESSAVG: 4302000 3.38228 -7.02259 -24.2194 -7.02258 -13.5628 11.3089 -24.2194 11.3089 -5.18714 GPRESSAVG: 4302000 3.39311 -7.0669 -24.4067 -6.75304 -13.284 11.255 -24.4111 11.3604 -5.24858 TIMING: 4302000 CPU: 11264.6, 0.00257572/step Wall: 11264.6, 0.00257572/step, 4.0768 hours remaining, 205.937500 MB of memory in use. ENERGY: 4302000 663.8243 1831.5442 1821.3925 102.1412 -212356.3454 17827.8681 0.0000 0.0000 34539.4184 -155570.1568 299.0104 -190109.5752 -155482.8181 299.4090 -238.3992 -203.7677 563779.1400 -5.1226 -5.0465 PRESSURE: 4303000 32.2676 -11.036 -118.986 -11.0371 -210.461 -158.315 -118.985 -158.316 181.251 GPRESSURE: 4303000 65.0466 6.5053 -67.1294 -10.8152 -136.202 -147.989 -180.882 -152.146 161.933 PRESSAVG: 4303000 19.5868 -2.10878 10.8424 -2.10879 5.63026 -16.4708 10.8424 -16.4708 -23.6136 GPRESSAVG: 4303000 19.4353 -2.50969 11.2166 -2.20657 5.58029 -16.4559 10.8774 -16.5233 -23.4651 TIMING: 4303000 CPU: 11267.2, 0.00257256/step Wall: 11267.2, 0.00257257/step, 4.07108 hours remaining, 205.937500 MB of memory in use. ENERGY: 4303000 645.7486 1879.5846 1845.2129 112.6168 -212785.7733 18009.0856 0.0000 0.0000 34733.3111 -155560.2135 300.6889 -190293.5247 -155464.5951 299.3776 1.0191 30.2592 561209.2587 0.5345 0.5168 PRESSURE: 4304000 9.11282 144.535 -58.6977 144.536 -9.0889 -143.979 -58.6972 -143.979 236.108 GPRESSURE: 4304000 49.0586 144.132 38.3072 81.2883 41.3773 -184.659 -83.6612 -85.3128 241.726 PRESSAVG: 4304000 12.8761 10.9413 11.2532 10.9413 -17.4343 22.5231 11.2532 22.5232 8.94202 GPRESSAVG: 4304000 13.0676 10.9829 11.1926 10.9919 -17.273 22.5872 11.2209 22.5147 8.69196 TIMING: 4304000 CPU: 11269.8, 0.00257766/step Wall: 11269.8, 0.00257766/step, 4.07843 hours remaining, 205.937500 MB of memory in use. ENERGY: 4304000 619.3277 1928.1166 1848.6003 91.9469 -212787.5979 18240.5714 0.0000 0.0000 34642.4127 -155416.6222 299.9020 -190059.0350 -155324.6502 300.0003 78.7106 110.7206 562485.5442 1.4612 1.4955 LDB: ============= START OF LOAD BALANCING ============== 11273.8 LDB: ============== END OF LOAD BALANCING =============== 11273.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11273.8 LDB: ============= START OF LOAD BALANCING ============== 11274 LDB: Largest compute 5796 load 0.024130 is 20.2% of average load 0.119584 LDB: Average compute 0.001357 is 1.1% of average load 0.119584 LDB: TIME 11274.1 LOAD: AVG 0.119584 MAX 0.171421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.035 MB LDB: TIME 11274.1 LOAD: AVG 0.119584 MAX 0.171421 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.035 MB LDB: TIME 11274.1 LOAD: AVG 0.119584 MAX 0.171421 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.035 MB LDB: ============== END OF LOAD BALANCING =============== 11274.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11274.1 PRESSURE: 4305000 239.603 -104.398 66.0072 -104.398 222.023 12.1062 66.0069 12.1071 -70.4928 GPRESSURE: 4305000 269.821 -54.9959 -11.6971 -66.0006 220.161 86.0585 82.3965 -46.1308 -12.7148 PRESSAVG: 4305000 10.3245 12.0438 -20.2297 12.0438 -6.74859 -28.4579 -20.2298 -28.4579 13.448 GPRESSAVG: 4305000 10.1692 12.6341 -20.2298 12.262 -6.9603 -28.2218 -20.0642 -28.1901 13.7568 TIMING: 4305000 CPU: 11272.4, 0.00259744/step Wall: 11272.4, 0.00259744/step, 4.10901 hours remaining, 206.476562 MB of memory in use. ENERGY: 4305000 654.1012 1884.9354 1841.5231 109.9038 -213099.2055 18329.2757 0.0000 0.0000 34725.5134 -155553.9529 300.6214 -190279.4663 -155456.2150 299.5971 130.3779 159.0889 562223.5530 5.6746 5.6553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4305000 WRITING COORDINATES TO RESTART FILE AT STEP 4305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4306000 -239.205 4.98581 115.954 4.98415 -197.739 -85.6767 115.954 -85.6771 -314.11 GPRESSURE: 4306000 -247.177 -60.9086 25.8861 15.2975 -206.726 -122.384 140.225 25.6163 -189.381 PRESSAVG: 4306000 -42.4485 12.9171 -21.6084 12.9171 33.4335 -34.0519 -21.6084 -34.0519 14.9967 GPRESSAVG: 4306000 -42.4171 12.8451 -21.8798 12.9891 33.6036 -34.2508 -21.8232 -34.1258 14.9928 TIMING: 4306000 CPU: 11276, 0.00361878/step Wall: 11276, 0.00361878/step, 5.72371 hours remaining, 206.535156 MB of memory in use. ENERGY: 4306000 655.9349 1862.4522 1836.6891 113.9248 -212389.5133 17738.3619 0.0000 0.0000 34480.5288 -155701.6216 298.5006 -190182.1504 -155611.5560 299.4596 -250.3512 -214.4276 563732.9235 1.9939 2.0598 PRESSURE: 4307000 -40.793 55.9862 -63.5099 55.987 -68.8809 82.1605 -63.5101 82.1622 -51.2164 GPRESSURE: 4307000 3.62249 142.5 -36.2602 63.1896 -45.1664 -82.751 -111.886 22.0289 -18.5756 PRESSAVG: 4307000 -6.00028 0.407869 -11.3674 0.407876 8.9564 -9.03375 -11.3674 -9.03367 -3.14037 GPRESSAVG: 4307000 -5.72212 -0.253432 -11.3982 0.608846 8.85591 -9.15434 -11.1019 -9.15267 -3.38049 TIMING: 4307000 CPU: 11278.6, 0.00257703/step Wall: 11278.6, 0.00257703/step, 4.07528 hours remaining, 206.535156 MB of memory in use. ENERGY: 4307000 611.6232 1891.9400 1835.0354 103.7668 -212821.2347 18105.0137 0.0000 0.0000 34437.9802 -155835.8755 298.1322 -190273.8556 -155741.5722 298.8240 -53.6301 -20.0398 563090.4133 -0.0614 -0.0822 PRESSURE: 4308000 -205.799 55.5809 79.1269 55.5811 -139.755 187.24 79.1277 187.242 32.9465 GPRESSURE: 4308000 -65.4503 60.9276 159.195 87.0044 -125.332 200.386 25.7483 142.501 0.379942 PRESSAVG: 4308000 -8.83764 -5.51502 -25.4351 -5.51503 -18.9513 6.39053 -25.4352 6.39051 15.8737 GPRESSAVG: 4308000 -9.07444 -5.52377 -25.3029 -5.6096 -18.684 6.31139 -25.9568 6.34515 16.0592 TIMING: 4308000 CPU: 11281.1, 0.00257674/step Wall: 11281.1, 0.00257674/step, 4.07412 hours remaining, 206.777344 MB of memory in use. ENERGY: 4308000 652.9307 1930.7461 1851.8475 114.2712 -212667.6533 17992.3864 0.0000 0.0000 34484.6223 -155640.8491 298.5360 -190125.4714 -155550.9156 298.8600 -104.2026 -63.4675 562553.5533 -3.9717 -3.8997 LDB: ============= START OF LOAD BALANCING ============== 11285.2 LDB: ============== END OF LOAD BALANCING =============== 11285.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11285.2 LDB: ============= START OF LOAD BALANCING ============== 11285.4 LDB: Largest compute 5786 load 0.022856 is 19.1% of average load 0.119660 LDB: Average compute 0.001358 is 1.1% of average load 0.119660 LDB: TIME 11285.4 LOAD: AVG 0.11966 MAX 0.171844 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.188 MB LDB: TIME 11285.4 LOAD: AVG 0.11966 MAX 0.171844 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: TIME 11285.4 LOAD: AVG 0.11966 MAX 0.171844 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11285.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11285.4 PRESSURE: 4309000 19.6269 -119.739 73.5226 -119.739 120.237 14.0607 73.5233 14.0618 -167.796 GPRESSURE: 4309000 43.2883 -70.3736 114.275 -89.8451 197.202 69.3011 -10.0704 20.9334 -165.907 PRESSAVG: 4309000 24.2103 -15.5889 16.612 -15.5889 18.0683 27.0164 16.612 27.0164 -26.4863 GPRESSAVG: 4309000 24.1913 -15.1974 16.458 -15.1786 18.0796 27.2797 16.6936 26.9719 -26.3864 TIMING: 4309000 CPU: 11283.7, 0.00259013/step Wall: 11283.7, 0.00259013/step, 4.09457 hours remaining, 205.992188 MB of memory in use. ENERGY: 4309000 645.5791 1894.7434 1841.4930 118.4028 -212865.1177 18189.1743 0.0000 0.0000 34695.3955 -155480.3296 300.3607 -190175.7251 -155385.6704 299.4075 -9.3107 24.8612 562229.2321 5.2641 5.2948 PRESSURE: 4310000 60.742 -122.812 114.269 -122.811 87.5586 53.5981 114.27 53.5984 57.1615 GPRESSURE: 4310000 73.0978 -153.011 174.726 -109.549 137.991 69.9534 74.3347 65.5978 90.4268 PRESSAVG: 4310000 34.9586 -40.369 -13.8351 -40.369 3.80026 20.0407 -13.8351 20.0407 -14.4373 GPRESSAVG: 4310000 34.9999 -39.9919 -13.877 -41.3062 3.66511 20.2373 -14.017 20.1885 -14.4572 TIMING: 4310000 CPU: 11286.3, 0.00257486/step Wall: 11286.3, 0.00257486/step, 4.0697 hours remaining, 206.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4310000 642.7478 1966.4871 1848.7775 111.3679 -213094.3825 18355.8641 0.0000 0.0000 34543.7044 -155625.4336 299.0475 -190169.1380 -155533.1928 299.4315 68.4874 100.5052 562126.3416 8.1072 8.0693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4310000 WRITING COORDINATES TO RESTART FILE AT STEP 4310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4311000 -83.1593 57.5314 -33.3842 57.5315 150.33 -43.027 -33.384 -43.0271 64.249 GPRESSURE: 4311000 -23.9488 5.77861 -69.7092 67.0026 183.256 -136.708 -27.5595 3.64608 71.7195 PRESSAVG: 4311000 9.66392 -4.06581 38.0756 -4.06581 -3.48146 -15.3409 38.0755 -15.341 0.123395 GPRESSAVG: 4311000 9.55358 -4.95851 38.6756 -3.91881 -3.3652 -15.4802 38.0694 -15.2228 0.0674569 TIMING: 4311000 CPU: 11289, 0.0026616/step Wall: 11289, 0.0026616/step, 4.20607 hours remaining, 206.117188 MB of memory in use. ENERGY: 4311000 648.4574 1839.2691 1847.2296 104.8673 -212656.4912 18027.3596 0.0000 0.0000 34577.1523 -155612.1559 299.3371 -190189.3082 -155521.0023 299.7609 43.8067 77.0089 562954.8083 2.1020 2.0853 PRESSURE: 4312000 330.311 -125.189 -11.2641 -125.189 184.569 -235.51 -11.2631 -235.51 -66.9701 GPRESSURE: 4312000 372.02 -87.6235 -23.4038 -132.285 230.173 -232.004 -51.3791 -186.642 -57.1042 PRESSAVG: 4312000 -6.3075 19.6351 15.6854 19.635 19.3113 -12.778 15.6854 -12.778 -12.9393 GPRESSAVG: 4312000 -6.31233 19.7975 15.1236 20.2313 19.3718 -12.8338 15.9293 -12.4862 -13.0508 TIMING: 4312000 CPU: 11291.5, 0.00257753/step Wall: 11291.5, 0.00257753/step, 4.0725 hours remaining, 206.117188 MB of memory in use. ENERGY: 4312000 583.4176 1914.4225 1844.6221 100.2499 -213104.6486 18254.0559 0.0000 0.0000 34664.5703 -155743.3103 300.0938 -190407.8806 -155646.3422 299.4395 149.3033 181.6962 561172.4855 0.0215 0.0029 LDB: ============= START OF LOAD BALANCING ============== 11295.6 LDB: ============== END OF LOAD BALANCING =============== 11295.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11295.6 LDB: ============= START OF LOAD BALANCING ============== 11295.8 LDB: Largest compute 5786 load 0.024503 is 20.5% of average load 0.119705 LDB: Average compute 0.001357 is 1.1% of average load 0.119705 LDB: TIME 11295.8 LOAD: AVG 0.119705 MAX 0.171806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.715 MB LDB: TIME 11295.8 LOAD: AVG 0.119705 MAX 0.171806 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: TIME 11295.8 LOAD: AVG 0.119705 MAX 0.171806 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11295.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11295.8 PRESSURE: 4313000 -171.018 -41.1324 -200.474 -41.1331 -183.685 7.50031 -200.475 7.50146 46.705 GPRESSURE: 4313000 -132.465 4.00361 -172.924 -130.032 -129.22 -106.617 -115.76 3.91853 58.0512 PRESSAVG: 4313000 -52.0865 -30.9207 -5.5935 -30.9207 -17.0388 -15.7909 -5.5935 -15.7909 53.7491 GPRESSAVG: 4313000 -52.2884 -31.0865 -5.35005 -31.2886 -17.0485 -16.3879 -5.93956 -15.9515 53.4384 TIMING: 4313000 CPU: 11294.1, 0.00258883/step Wall: 11294.1, 0.00258883/step, 4.08964 hours remaining, 204.765625 MB of memory in use. ENERGY: 4313000 683.6551 1877.5317 1804.4441 108.5222 -212833.1509 18138.9001 0.0000 0.0000 34530.2577 -155689.8400 298.9311 -190220.0978 -155596.8612 298.9677 -102.6663 -67.8779 561967.0477 -5.1254 -5.2995 PRESSURE: 4314000 -203.566 44.0513 -109.31 44.0525 -330.161 14.9728 -109.31 14.9713 -98.7865 GPRESSURE: 4314000 -179.487 -62.6254 -147.581 116.172 -309.538 25.9348 -65.74 85.9732 -61.748 PRESSAVG: 4314000 -29.3064 6.64645 6.19623 6.64646 58.5599 12.8304 6.19626 12.8304 -7.96981 GPRESSAVG: 4314000 -29.2335 7.11395 5.94088 6.8287 58.3884 13.3186 6.28775 12.7146 -7.83649 TIMING: 4314000 CPU: 11296.7, 0.00257444/step Wall: 11296.7, 0.00257444/step, 4.06618 hours remaining, 204.835938 MB of memory in use. ENERGY: 4314000 664.8283 1849.5473 1839.1156 104.9281 -212664.8710 17917.2143 0.0000 0.0000 34496.8653 -155792.3721 298.6420 -190289.2373 -155695.8162 298.9418 -210.8377 -183.5908 564915.9785 7.0946 7.1061 PRESSURE: 4315000 -35.3186 -101.599 115.297 -101.6 -14.5761 99.5639 115.296 99.5642 -194.738 GPRESSURE: 4315000 -47.8808 -102.553 51.8115 -41.7633 58.353 112.68 120.714 42.931 -148.617 PRESSAVG: 4315000 -17.9589 -3.3622 13.3897 -3.36219 39.5034 7.51016 13.3896 7.51017 -10.5642 GPRESSAVG: 4315000 -17.8703 -3.60447 12.985 -3.14653 39.6233 7.72508 14.2004 7.33313 -10.6905 TIMING: 4315000 CPU: 11299.3, 0.00257651/step Wall: 11299.3, 0.00257651/step, 4.06874 hours remaining, 204.835938 MB of memory in use. ENERGY: 4315000 612.4073 1893.5017 1863.5287 106.9702 -213167.1145 18164.6540 0.0000 0.0000 34325.3105 -156200.7421 297.1569 -190526.0526 -156109.2419 298.2922 -81.5443 -46.0483 561897.3477 3.6601 3.6875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4315000 WRITING COORDINATES TO RESTART FILE AT STEP 4315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4316000 -84.0413 -86.3062 -106.875 -86.3064 162.059 45.5083 -106.876 45.5079 -31.287 GPRESSURE: 4316000 -56.941 -81.8382 -114.901 -67.2627 208.009 132.467 -106.72 -54.9472 5.39645 PRESSAVG: 4316000 -20.6791 -8.45478 -8.93801 -8.45477 30.486 -9.91178 -8.93801 -9.9118 3.14891 GPRESSAVG: 4316000 -20.6756 -8.35386 -8.35792 -8.65632 30.3298 -9.8639 -9.27803 -9.77574 3.41444 TIMING: 4316000 CPU: 11301.9, 0.00262187/step Wall: 11301.9, 0.00262187/step, 4.13964 hours remaining, 204.835938 MB of memory in use. ENERGY: 4316000 689.2188 1785.3024 1851.9921 120.0566 -213568.2754 18371.0564 0.0000 0.0000 34430.5741 -156320.0750 298.0681 -190750.6491 -156229.3576 298.1221 15.5770 52.1548 560428.0135 4.3186 4.3562 LDB: ============= START OF LOAD BALANCING ============== 11305.9 LDB: ============== END OF LOAD BALANCING =============== 11305.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11305.9 LDB: ============= START OF LOAD BALANCING ============== 11306.2 LDB: Largest compute 5786 load 0.024770 is 20.7% of average load 0.119644 LDB: Average compute 0.001359 is 1.1% of average load 0.119644 LDB: TIME 11306.2 LOAD: AVG 0.119644 MAX 0.170478 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.02 MB LDB: TIME 11306.2 LOAD: AVG 0.119644 MAX 0.170478 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: TIME 11306.2 LOAD: AVG 0.119644 MAX 0.170478 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: ============== END OF LOAD BALANCING =============== 11306.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11306.2 PRESSURE: 4317000 265.873 -89.1217 6.36675 -89.1207 63.3092 39.4114 6.36808 39.4112 -48.9483 GPRESSURE: 4317000 243.921 -135.413 -38.7339 -79.5673 111.051 -34.7245 17.3619 144.65 22.3843 PRESSAVG: 4317000 -3.84172 -25.6618 -18.8002 -25.6618 -13.9494 -11.3554 -18.8003 -11.3555 23.4271 GPRESSAVG: 4317000 -3.76394 -26.0508 -18.9125 -25.5666 -13.589 -11.6857 -18.9109 -11.4622 23.0015 TIMING: 4317000 CPU: 11304.5, 0.00258874/step Wall: 11304.5, 0.00258874/step, 4.08661 hours remaining, 205.996094 MB of memory in use. ENERGY: 4317000 631.1063 1906.6668 1832.7199 112.3045 -213263.4355 18355.1847 0.0000 0.0000 34541.6829 -155883.7704 299.0300 -190425.4533 -155776.1761 298.1298 93.4114 125.7854 561505.4195 1.8787 1.8829 PRESSURE: 4318000 75.6202 118.545 148.222 118.545 89.1967 108.567 148.222 108.567 -45.6424 GPRESSURE: 4318000 86.5055 70.8804 147.559 168.493 109.699 159.675 143.194 149.72 34.4692 PRESSAVG: 4318000 18.0995 -2.99019 -22.7488 -2.99017 -15.6756 0.647807 -22.7488 0.64778 5.76383 GPRESSAVG: 4318000 18.0922 -3.27017 -22.8745 -2.75251 -16.1003 0.724591 -23.032 0.860866 5.9489 TIMING: 4318000 CPU: 11307.1, 0.0025738/step Wall: 11307.1, 0.0025738/step, 4.06231 hours remaining, 206.035156 MB of memory in use. ENERGY: 4318000 628.3166 1955.6113 1840.4285 102.6674 -212824.8193 18061.7122 0.0000 0.0000 34697.6707 -155538.4127 300.3804 -190236.0833 -155449.4249 299.0635 39.7248 76.8912 559708.3299 2.7292 2.6469 PRESSURE: 4319000 105.838 41.4348 -76.1911 41.4356 -74.9585 134.798 -76.192 134.798 -243.865 GPRESSURE: 4319000 122.092 64.1355 -5.53003 -35.3726 -31.9282 100.75 -45.57 134.291 -209.623 PRESSAVG: 4319000 20.0528 0.642092 -23.9177 0.642128 19.9844 35.1429 -23.9177 35.1429 -27.9765 GPRESSAVG: 4319000 19.5539 1.36268 -24.064 -0.43417 20.3957 35.2848 -23.383 34.9791 -27.8943 TIMING: 4319000 CPU: 11309.6, 0.00257242/step Wall: 11309.6, 0.00257242/step, 4.05942 hours remaining, 206.035156 MB of memory in use. ENERGY: 4319000 632.4146 1925.6641 1824.3729 102.1164 -212932.4193 18080.1545 0.0000 0.0000 34740.6499 -155627.0470 300.7525 -190367.6969 -155535.6524 299.4675 -70.9952 -39.8196 562940.9603 4.0202 4.0184 PRESSURE: 4320000 10.6522 -142.359 38.0378 -142.358 9.44702 28.878 38.0384 28.8774 184.825 GPRESSURE: 4320000 49.999 -167.567 54.0738 -156.852 27.342 27.4825 -7.58269 20.5773 227.066 PRESSAVG: 4320000 -4.72534 -36.7492 -27.3247 -36.7492 27.1004 3.96637 -27.3247 3.9664 -22.7319 GPRESSAVG: 4320000 -4.68451 -37.1862 -26.8618 -36.4894 26.8018 4.12536 -27.4889 4.24702 -22.6179 TIMING: 4320000 CPU: 11312.2, 0.002576/step Wall: 11312.2, 0.002576/step, 4.06436 hours remaining, 206.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4320000 649.6342 1903.3125 1850.6070 105.2247 -213373.0689 18441.5336 0.0000 0.0000 34432.9912 -155989.7657 298.0891 -190422.7569 -155886.0008 299.2520 68.3081 101.4691 561021.0710 -0.1189 -0.1669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4320000 WRITING COORDINATES TO RESTART FILE AT STEP 4320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11317.9 LDB: ============== END OF LOAD BALANCING =============== 11317.9 LDB: =============== DONE WITH MIGRATION ================ 11317.9 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11318.2 LDB: Largest compute 5786 load 0.024830 is 20.7% of average load 0.119702 LDB: Average compute 0.001359 is 1.1% of average load 0.119702 LDB: TIME 11318.2 LOAD: AVG 0.119702 MAX 0.170494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.965 MB LDB: TIME 11318.2 LOAD: AVG 0.119702 MAX 0.170494 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.035 MB LDB: TIME 11318.2 LOAD: AVG 0.119702 MAX 0.170494 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.035 MB LDB: ============== END OF LOAD BALANCING =============== 11318.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11318.2 PRESSURE: 4321000 -120.426 -54.3769 6.19072 -54.3775 -21.4404 107.964 6.19031 107.964 6.50194 GPRESSURE: 4321000 -49.4148 -106.253 26.107 -19.4408 -16.1798 66.6221 97.1774 47.2715 27.5252 PRESSAVG: 4321000 -28.9276 -40.925 18.7697 -40.925 18.1329 -3.55043 18.7698 -3.55048 4.35116 GPRESSAVG: 4321000 -28.9037 -40.9565 18.6721 -40.7633 18.1628 -3.76095 18.8708 -3.23533 4.22679 TIMING: 4321000 CPU: 11316.5, 0.00427811/step Wall: 11316.5, 0.00427811/step, 6.74873 hours remaining, 204.789062 MB of memory in use. ENERGY: 4321000 626.6852 1851.3389 1847.7815 107.6058 -213370.3635 18228.5776 0.0000 0.0000 34581.7758 -156126.5987 299.3771 -190708.3745 -156033.1641 298.9885 -45.1215 -12.6898 560182.0871 -2.1478 -2.1714 PRESSURE: 4322000 84.9997 -51.6633 12.05 -51.663 5.14047 62.1495 12.0512 62.1502 202.88 GPRESSURE: 4322000 81.6333 -30.5508 -14.6633 -124.192 6.46318 131.057 -9.74515 160.599 297.229 PRESSAVG: 4322000 7.71398 -9.87253 16.6746 -9.87253 35.5835 0.613459 16.6745 0.61345 -33.5982 GPRESSAVG: 4322000 7.72937 -9.54706 16.8107 -10.0001 35.4304 0.673526 16.3541 0.265294 -33.5364 TIMING: 4322000 CPU: 11319.1, 0.00257/step Wall: 11319.1, 0.00257/step, 4.05347 hours remaining, 205.292969 MB of memory in use. ENERGY: 4322000 621.2676 1869.5085 1846.6947 112.7395 -213339.3167 18157.2869 0.0000 0.0000 34418.2829 -156313.5367 297.9617 -190731.8195 -156219.6357 297.7777 97.6732 128.4420 559143.1990 3.2331 3.2078 PRESSURE: 4323000 280.874 -176.265 -25.5705 -176.266 287.977 -42.0217 -25.5708 -42.0218 101.163 GPRESSURE: 4323000 278.792 -170.979 -36.3358 -95.7 360.532 -30.2585 -51.7667 -6.83031 138.512 PRESSAVG: 4323000 21.9365 21.9436 14.3976 21.9436 -8.20883 -11.8153 14.3976 -11.8153 -4.59074 GPRESSAVG: 4323000 21.774 21.6784 14.3421 21.9898 -7.92641 -12.0822 14.7579 -11.7381 -4.78612 TIMING: 4323000 CPU: 11321.6, 0.00256394/step Wall: 11321.6, 0.00256394/step, 4.04319 hours remaining, 205.292969 MB of memory in use. ENERGY: 4323000 591.8173 1844.5387 1819.0353 108.6674 -213484.7557 18336.8816 0.0000 0.0000 34642.1433 -156141.6721 299.8997 -190783.8155 -156048.8852 297.7990 223.3379 259.2787 558672.4367 3.0456 3.0205 PRESSURE: 4324000 2.36479 -74.2697 -62.0012 -74.2701 -275.255 -56.8301 -62.0012 -56.8294 -54.8896 GPRESSURE: 4324000 25.8098 -97.9862 -115.843 -38.9633 -236.878 -126.37 -14.1494 -62.9371 -8.96699 PRESSAVG: 4324000 55.8346 13.8396 -20.4908 13.8396 -49.8092 26.6093 -20.4908 26.6093 8.12623 GPRESSAVG: 4324000 56.0849 14.0202 -20.8548 13.9403 -49.8711 26.4739 -20.1186 26.8526 8.0798 TIMING: 4324000 CPU: 11324.2, 0.00257283/step Wall: 11324.2, 0.00257283/step, 4.05649 hours remaining, 205.292969 MB of memory in use. ENERGY: 4324000 636.0502 1881.8789 1834.5291 92.8778 -213126.0095 18141.7132 0.0000 0.0000 34432.3299 -156106.6304 298.0833 -190538.9603 -156009.8606 298.0040 -109.2601 -73.3452 562268.6437 4.7172 4.7645 LDB: ============= START OF LOAD BALANCING ============== 11328.2 LDB: ============== END OF LOAD BALANCING =============== 11328.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11328.2 LDB: ============= START OF LOAD BALANCING ============== 11328.5 LDB: Largest compute 5786 load 0.025303 is 21.2% of average load 0.119628 LDB: Average compute 0.001361 is 1.1% of average load 0.119628 LDB: TIME 11328.5 LOAD: AVG 0.119628 MAX 0.172003 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.633 MB LDB: TIME 11328.5 LOAD: AVG 0.119628 MAX 0.172003 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.871 MB LDB: TIME 11328.5 LOAD: AVG 0.119628 MAX 0.172003 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11328.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11328.5 PRESSURE: 4325000 -194.876 48.4163 112.226 48.4162 94.3096 14.8333 112.227 14.8325 58.4103 GPRESSURE: 4325000 -182.859 98.1138 122.53 -99.3427 137.513 -14.2146 64.838 67.8388 91.3483 PRESSAVG: 4325000 29.0019 -8.43081 -26.104 -8.43083 -8.91152 -3.03814 -26.1039 -3.0381 -3.25473 GPRESSAVG: 4325000 28.9795 -8.86534 -26.1132 -8.32126 -8.81569 -3.46715 -26.0822 -3.227 -3.1742 TIMING: 4325000 CPU: 11326.8, 0.00258486/step Wall: 11326.8, 0.00258486/step, 4.07475 hours remaining, 205.222656 MB of memory in use. ENERGY: 4325000 627.4085 1820.6470 1841.8362 98.1987 -212740.6136 17959.9360 0.0000 0.0000 34342.0188 -156050.5685 297.3015 -190392.5873 -155957.1563 298.1341 -14.0521 15.3340 561673.2612 5.6119 5.6632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4325000 WRITING COORDINATES TO RESTART FILE AT STEP 4325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4326000 40.3011 110.212 -197.529 110.212 -234.177 -6.92348 -197.528 -6.92341 210.615 GPRESSURE: 4326000 71.1282 45.739 -270.418 96.5095 -150.372 54.2283 -140.136 -29.223 205.614 PRESSAVG: 4326000 -14.4429 11.0511 -16.3954 11.0511 41.4238 1.96447 -16.3954 1.9645 -35.491 GPRESSAVG: 4326000 -14.6144 11.3413 -16.0727 10.6514 41.5239 2.65456 -16.3768 1.79035 -35.4935 TIMING: 4326000 CPU: 11329.4, 0.00266904/step Wall: 11329.4, 0.00266904/step, 4.20671 hours remaining, 205.222656 MB of memory in use. ENERGY: 4326000 656.1803 1944.6237 1842.2868 100.9970 -212829.2994 18149.4421 0.0000 0.0000 34514.5309 -155621.2386 298.7949 -190135.7695 -155526.5412 299.0491 5.5795 42.1235 561824.7593 -2.8367 -2.8613 PRESSURE: 4327000 242.776 5.45575 35.8698 5.4555 -149.217 56.9426 35.8694 56.9421 -222.981 GPRESSURE: 4327000 258.32 1.29471 116.236 35.7545 -77.4182 43.667 17.3027 49.335 -196.632 PRESSAVG: 4327000 35.2558 21.9256 7.58583 21.9256 -48.2823 4.66713 7.58587 4.66712 19.585 GPRESSAVG: 4327000 35.2604 22.0326 7.80567 22.2877 -48.3049 4.3644 7.45218 4.87008 19.4069 TIMING: 4327000 CPU: 11332, 0.00257217/step Wall: 11332, 0.00257217/step, 4.05331 hours remaining, 205.222656 MB of memory in use. ENERGY: 4327000 632.4732 1812.0258 1859.6275 108.6112 -212973.4503 18148.4335 0.0000 0.0000 34659.9402 -155752.3388 300.0538 -190412.2791 -155659.1612 299.1219 -43.1405 -5.2434 561987.1799 2.1861 2.1208 PRESSURE: 4328000 198.099 -38.3144 167.169 -38.313 343.692 32.5145 167.17 32.5155 60.6689 GPRESSURE: 4328000 232.406 8.94733 111.673 -93.3055 361.193 144.757 255.575 -26.7297 115.119 PRESSAVG: 4328000 4.98591 19.5952 6.45437 19.5952 0.0527578 -32.2262 6.45439 -32.2262 2.12969 GPRESSAVG: 4328000 5.17861 19.3595 6.10081 19.2034 -0.300019 -32.1269 6.42797 -32.3591 2.27234 TIMING: 4328000 CPU: 11334.6, 0.00256861/step Wall: 11334.6, 0.00256861/step, 4.04699 hours remaining, 205.222656 MB of memory in use. ENERGY: 4328000 625.3986 1896.8639 1849.8139 111.2637 -213143.5248 18489.0157 0.0000 0.0000 34584.3475 -155586.8215 299.3994 -190171.1690 -155494.9761 299.1288 200.8199 236.2391 560945.1376 2.3895 2.3836 LDB: ============= START OF LOAD BALANCING ============== 11338.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11338.6 LDB: =============== DONE WITH MIGRATION ================ 11338.6 LDB: ============= START OF LOAD BALANCING ============== 11338.9 LDB: Largest compute 5786 load 0.025208 is 21.1% of average load 0.119743 LDB: Average compute 0.001363 is 1.1% of average load 0.119743 LDB: TIME 11338.9 LOAD: AVG 0.119743 MAX 0.170569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 11338.9 LOAD: AVG 0.119743 MAX 0.170569 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.391 MB LDB: TIME 11338.9 LOAD: AVG 0.119743 MAX 0.170569 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.391 MB LDB: ============== END OF LOAD BALANCING =============== 11338.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11338.9 PRESSURE: 4329000 -148.894 -105.472 -176.445 -105.471 -116.339 50.5554 -176.446 50.5539 -149.63 GPRESSURE: 4329000 -152.586 -125.667 -200.493 -185.84 -78.2147 100.006 -134.149 97.4862 -77.5303 PRESSAVG: 4329000 -1.9951 14.7941 5.3136 14.7941 23.0614 -7.94554 5.3136 -7.94558 -19.5159 GPRESSAVG: 4329000 -2.45294 14.7043 5.28521 15.031 23.4521 -7.76979 5.08452 -8.00364 -19.715 TIMING: 4329000 CPU: 11337.2, 0.00258446/step Wall: 11337.2, 0.00258446/step, 4.07124 hours remaining, 206.023438 MB of memory in use. ENERGY: 4329000 623.5946 1894.5420 1880.6751 115.3275 -212742.7262 18031.9770 0.0000 0.0000 34688.6471 -155507.9630 300.3023 -190196.6101 -155408.5234 299.2950 -138.2876 -102.7768 562667.4370 0.5168 0.4281 PRESSURE: 4330000 -115.744 152.937 -54.2377 152.937 -13.2579 37.5174 -54.2368 37.517 -76.5135 GPRESSURE: 4330000 -58.818 142.532 -36.7801 150.351 36.5897 -21.765 -36.3735 -5.27102 -84.4706 PRESSAVG: 4330000 28.8438 -2.1765 7.49965 -2.17648 -16.3232 45.2561 7.49964 45.256 -34.7585 GPRESSAVG: 4330000 29.2212 -1.9914 8.2678 -2.59295 -16.5835 45.3033 7.19155 45.1807 -34.9783 TIMING: 4330000 CPU: 11339.7, 0.00257353/step Wall: 11339.7, 0.00257353/step, 4.05331 hours remaining, 206.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4330000 644.3937 1855.4224 1839.7428 108.3477 -212580.3759 18069.6346 0.0000 0.0000 34601.0390 -155461.7958 299.5439 -190062.8348 -155365.2015 299.6821 -68.5051 -35.5663 562862.1989 -7.4126 -7.4469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4330000 WRITING COORDINATES TO RESTART FILE AT STEP 4330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4331000 72.9369 122.021 -40.2902 122.02 213.717 72.0312 -40.2899 72.033 -105.96 GPRESSURE: 4331000 96.7407 27.6598 -3.7419 148.931 254.02 17.9325 -123.911 77.9422 -57.7833 PRESSAVG: 4331000 -21.1805 32.6982 9.15695 32.6982 10.2078 30.2734 9.15699 30.2734 8.3128 GPRESSAVG: 4331000 -21.1003 32.5449 8.64471 33.2079 10.2165 30.3191 9.38359 30.2467 8.20773 TIMING: 4331000 CPU: 11342.4, 0.00260502/step Wall: 11342.4, 0.00260502/step, 4.10218 hours remaining, 206.574219 MB of memory in use. ENERGY: 4331000 615.9445 1846.7384 1830.4595 120.5766 -212987.0181 18225.7387 0.0000 0.0000 34917.5809 -155429.9795 302.2842 -190347.5604 -155339.0538 300.1690 60.2315 97.6593 561155.5843 -0.8866 -0.8920 PRESSURE: 4332000 227.96 -46.2643 177.746 -46.2644 222.765 15.6706 177.746 15.6699 -73.0193 GPRESSURE: 4332000 188.713 -153.519 165.038 -90.6813 295.612 -22.0882 158.015 25.5407 -12.1647 PRESSAVG: 4332000 52.4603 10.7378 0.187373 10.7378 -47.8048 19.3503 0.187393 19.3502 -6.49534 GPRESSAVG: 4332000 52.3548 10.9455 0.681712 10.246 -47.8406 19.2234 0.134016 19.4067 -6.1941 TIMING: 4332000 CPU: 11344.9, 0.00257638/step Wall: 11344.9, 0.00257638/step, 4.05637 hours remaining, 206.574219 MB of memory in use. ENERGY: 4332000 598.4374 1902.9246 1812.5159 112.3504 -212908.7207 18330.2426 0.0000 0.0000 34672.8455 -155479.4045 300.1655 -190152.2500 -155392.3317 299.7093 125.9019 157.3867 562828.8208 -0.6133 -0.5600 LDB: ============= START OF LOAD BALANCING ============== 11348.9 LDB: ============== END OF LOAD BALANCING =============== 11348.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11349 LDB: ============= START OF LOAD BALANCING ============== 11349.2 LDB: Largest compute 5786 load 0.024386 is 20.4% of average load 0.119589 LDB: Average compute 0.001364 is 1.1% of average load 0.119589 LDB: TIME 11349.2 LOAD: AVG 0.119589 MAX 0.17035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.711 MB LDB: TIME 11349.2 LOAD: AVG 0.119589 MAX 0.17035 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.734 MB LDB: TIME 11349.2 LOAD: AVG 0.119589 MAX 0.17035 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.734 MB LDB: ============== END OF LOAD BALANCING =============== 11349.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11349.2 PRESSURE: 4333000 -229.055 0.859758 -175.24 0.860422 -133.246 109.379 -175.24 109.379 -44.9251 GPRESSURE: 4333000 -223.394 32.3293 -128.619 17.2479 -56.6615 148.848 -153.234 53.0716 -16.547 PRESSAVG: 4333000 -15.9418 9.38907 -5.69787 9.38909 14.1459 -30.362 -5.69783 -30.362 7.3745 GPRESSAVG: 4333000 -15.9752 9.50468 -5.70363 9.41841 14.3179 -30.1398 -5.38698 -30.7031 7.2999 TIMING: 4333000 CPU: 11347.5, 0.00258333/step Wall: 11347.5, 0.00258333/step, 4.06659 hours remaining, 206.132812 MB of memory in use. ENERGY: 4333000 651.9825 1810.5253 1863.0959 104.1253 -212746.0897 18118.7751 0.0000 0.0000 34522.9450 -155674.6406 298.8678 -190197.5857 -155581.7802 299.5257 -135.7421 -98.8675 564750.0831 1.8595 1.8809 PRESSURE: 4334000 111.966 -19.2528 52.0296 -19.2533 -207.35 141.523 52.0297 141.521 2.91656 GPRESSURE: 4334000 162.328 19.3248 11.4712 2.47324 -171.593 178.575 55.6485 103.451 29.8808 PRESSAVG: 4334000 23.7713 -13.2693 3.53951 -13.2693 2.74697 -0.478016 3.53955 -0.478004 -17.0341 GPRESSAVG: 4334000 23.8664 -13.1985 3.42988 -13.3132 2.62712 -0.483459 3.31758 -0.299782 -17.0277 TIMING: 4334000 CPU: 11350.1, 0.00256737/step Wall: 11350.1, 0.00256737/step, 4.04076 hours remaining, 206.203125 MB of memory in use. ENERGY: 4334000 622.9383 1894.1741 1854.0622 103.1042 -212404.4420 17888.5161 0.0000 0.0000 34222.9134 -155818.7337 296.2704 -190041.6471 -155721.4108 299.0841 -30.8223 6.8718 559720.3172 3.1614 3.1553 PRESSURE: 4335000 -47.7917 50.5997 -156.013 50.5994 -219.894 -108.681 -156.013 -108.682 -22.9545 GPRESSURE: 4335000 -40.7498 5.51658 -151.702 1.23366 -158.953 -148.153 -153.866 -86.832 7.28512 PRESSAVG: 4335000 22.6649 -16.2255 12.2107 -16.2255 -29.5595 -20.6827 12.2107 -20.6827 6.89486 GPRESSAVG: 4335000 22.7969 -16.6575 11.9493 -16.0094 -29.7899 -20.3764 12.6249 -20.9614 6.79594 TIMING: 4335000 CPU: 11352.6, 0.00256888/step Wall: 11352.6, 0.00256888/step, 4.04242 hours remaining, 206.242188 MB of memory in use. ENERGY: 4335000 605.7583 1891.7214 1859.0796 115.1088 -212638.8568 17945.3642 0.0000 0.0000 34699.1077 -155522.7167 300.3928 -190221.8244 -155427.7648 299.3252 -96.8800 -64.1394 562825.3385 0.0001 -0.0657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4335000 WRITING COORDINATES TO RESTART FILE AT STEP 4335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4336000 69.5231 -42.337 -75.1726 -42.3378 -107.341 -22.5339 -75.1733 -22.5352 105.16 GPRESSURE: 4336000 124.523 -31.8064 -120.02 -4.42658 -82.2254 13.01 -52.3232 -9.57914 129.045 PRESSAVG: 4336000 14.7316 3.23084 -33.5186 3.23086 -26.1722 -31.649 -33.5186 -31.6489 -0.885845 GPRESSAVG: 4336000 14.5821 3.93056 -32.9554 2.75175 -25.8642 -32.1318 -33.6235 -31.0305 -0.753486 TIMING: 4336000 CPU: 11355.2, 0.00259353/step Wall: 11355.2, 0.00259353/step, 4.08048 hours remaining, 206.242188 MB of memory in use. ENERGY: 4336000 649.5944 1848.3804 1846.4512 117.4859 -213047.5433 18304.0352 0.0000 0.0000 34565.4467 -155716.1494 299.2357 -190281.5962 -155623.4667 299.9992 22.4476 57.1142 561377.6493 -4.1088 -4.0119 LDB: ============= START OF LOAD BALANCING ============== 11359.3 LDB: ============== END OF LOAD BALANCING =============== 11359.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11359.3 LDB: ============= START OF LOAD BALANCING ============== 11359.5 LDB: Largest compute 5786 load 0.023026 is 19.2% of average load 0.119647 LDB: Average compute 0.001362 is 1.1% of average load 0.119647 LDB: TIME 11359.5 LOAD: AVG 0.119647 MAX 0.166862 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.684 MB LDB: TIME 11359.5 LOAD: AVG 0.119647 MAX 0.166862 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.684 MB LDB: TIME 11359.5 LOAD: AVG 0.119647 MAX 0.166862 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.684 MB LDB: ============== END OF LOAD BALANCING =============== 11359.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11359.5 PRESSURE: 4337000 329.321 8.05369 -28.9855 8.05259 159.161 291.195 -28.9851 291.196 -51.7749 GPRESSURE: 4337000 339.469 -20.2819 -9.32521 16.8092 226.264 229.36 23.0123 277.677 -33.3946 PRESSAVG: 4337000 18.9164 11.1837 9.288 11.1837 19.4405 -12.943 9.28797 -12.943 -39.5001 GPRESSAVG: 4337000 19.0323 10.6594 9.16133 11.6149 19.3943 -12.8233 9.3331 -13.0672 -39.2736 TIMING: 4337000 CPU: 11357.8, 0.002581/step Wall: 11357.8, 0.002581/step, 4.06006 hours remaining, 207.449219 MB of memory in use. ENERGY: 4337000 619.2577 1926.1972 1818.5441 112.0213 -212911.3106 18097.9222 0.0000 0.0000 34419.6019 -155917.7662 297.9731 -190337.3681 -155823.5435 299.3775 145.5689 177.4463 561063.0568 -0.3811 -0.2823 PRESSURE: 4338000 106.373 -88.8144 21.3944 -88.8152 -16.304 -144.584 21.3954 -144.584 21.66 GPRESSURE: 4338000 147.756 -172.957 27.8982 -40.2961 39.7441 -132.49 45.6567 -40.1151 31.4302 PRESSAVG: 4338000 -6.29679 -31.7922 -0.909338 -31.7922 9.33227 18.1837 -0.909302 18.1838 -11.2186 GPRESSAVG: 4338000 -6.11589 -31.3847 -1.01823 -32.0732 9.22607 18.0668 -1.18686 18.1124 -11.4395 TIMING: 4338000 CPU: 11360.4, 0.00256954/step Wall: 11360.4, 0.00256954/step, 4.04132 hours remaining, 207.519531 MB of memory in use. ENERGY: 4338000 633.8109 1876.2619 1864.9734 114.6792 -213130.7881 18248.6582 0.0000 0.0000 34555.6500 -155836.7545 299.1509 -190392.4045 -155748.8907 298.4060 37.2431 72.9769 562412.3003 -2.7277 -2.7764 PRESSURE: 4339000 -45.9463 -124.99 175.808 -124.99 296.954 6.98464 175.806 6.98539 14.0794 GPRESSURE: 4339000 -22.8519 -115.747 176.048 -152.091 344.869 43.8659 150.538 -38.6517 21.4846 PRESSAVG: 4339000 -12.0484 -39.9252 2.8721 -39.9252 61.703 -3.01257 2.87209 -3.01256 -54.976 GPRESSAVG: 4339000 -12.2109 -39.6971 2.66455 -40.1584 61.7034 -3.11388 3.07064 -2.85304 -54.689 TIMING: 4339000 CPU: 11363, 0.00256422/step Wall: 11363, 0.00256422/step, 4.03224 hours remaining, 207.519531 MB of memory in use. ENERGY: 4339000 689.8353 1929.0149 1820.2661 113.3720 -213395.8379 18438.1470 0.0000 0.0000 34635.5649 -155769.6377 299.8427 -190405.2026 -155682.7683 299.3108 88.3622 114.5007 560621.1634 -1.7738 -1.7322 PRESSURE: 4340000 -44.581 1.71924 42.9202 1.71838 73.4421 47.711 42.9192 47.7102 215.149 GPRESSURE: 4340000 -14.6441 37.359 107.591 -78.7022 124.079 26.4117 69.553 72.4442 238.776 PRESSAVG: 4340000 11.3867 1.24023 0.679828 1.24027 -32.2975 13.1006 0.679832 13.1006 4.06585 GPRESSAVG: 4340000 11.4861 1.07233 0.925153 1.54633 -32.4136 13.3594 0.575217 12.9954 4.06976 TIMING: 4340000 CPU: 11365.5, 0.0025652/step Wall: 11365.5, 0.0025652/step, 4.03306 hours remaining, 207.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4340000 618.2549 1910.7303 1836.1438 102.4427 -213322.5487 18425.0816 0.0000 0.0000 34816.4953 -155613.4001 301.4091 -190429.8954 -155513.2005 299.6834 81.3367 116.0703 561580.8522 -5.6150 -5.6192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4340000 WRITING COORDINATES TO RESTART FILE AT STEP 4340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11369.8 LDB: ============== END OF LOAD BALANCING =============== 11369.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11369.8 LDB: ============= START OF LOAD BALANCING ============== 11370.1 LDB: Largest compute 5786 load 0.024119 is 20.2% of average load 0.119676 LDB: Average compute 0.001364 is 1.1% of average load 0.119676 LDB: TIME 11370.1 LOAD: AVG 0.119676 MAX 0.166694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.992 MB LDB: TIME 11370.1 LOAD: AVG 0.119676 MAX 0.166694 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.195 MB LDB: TIME 11370.1 LOAD: AVG 0.119676 MAX 0.166694 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11370.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11370.1 PRESSURE: 4341000 -145.525 -86.5008 -71.3068 -86.5003 -55.1173 -89.9952 -71.3072 -89.9937 -117.474 GPRESSURE: 4341000 -99.8664 -16.0911 40.4908 -36.6275 15.0683 -147.529 -194.862 -126.254 -125.644 PRESSAVG: 4341000 36.8824 12.0046 4.29548 12.0045 -8.98263 16.7429 4.29548 16.7429 -19.7907 GPRESSAVG: 4341000 37.026 12.3765 4.13341 11.4002 -8.96712 16.4504 4.50815 16.3882 -19.8791 TIMING: 4341000 CPU: 11368.4, 0.00287098/step Wall: 11368.4, 0.00287098/step, 4.51302 hours remaining, 205.050781 MB of memory in use. ENERGY: 4341000 637.4472 1859.1108 1859.1638 118.4306 -212937.4994 18099.3801 0.0000 0.0000 34418.1663 -155945.8007 297.9607 -190363.9670 -155850.4861 299.5230 -106.0389 -70.1474 561201.8811 2.7030 2.7266 PRESSURE: 4342000 -5.93611 94.2421 -110.853 94.2418 -89.7286 -41.3419 -110.854 -41.3422 -34.3588 GPRESSURE: 4342000 -18.5144 105.05 -54.6835 36.862 -44.084 -27.9033 -62.2157 -26.8179 21.7232 PRESSAVG: 4342000 6.57574 22.8516 5.8493 22.8516 -47.6662 2.085 5.84929 2.08499 55.6178 GPRESSAVG: 4342000 6.82431 22.3741 5.77512 22.8449 -47.9874 2.06675 5.91083 2.67546 55.9613 TIMING: 4342000 CPU: 11371, 0.00256903/step Wall: 11371, 0.00256903/step, 4.03765 hours remaining, 205.253906 MB of memory in use. ENERGY: 4342000 657.3777 1876.0609 1844.4302 109.0162 -213156.6472 18136.9544 0.0000 0.0000 34669.0597 -155863.7482 300.1327 -190532.8079 -155766.1270 298.5966 -43.3412 -13.6251 560825.2920 4.8425 4.9328 PRESSURE: 4343000 36.9103 130.874 16.7727 130.875 78.704 -118.556 16.773 -118.555 -137.554 GPRESSURE: 4343000 51.7582 76.0761 106.842 106.268 168.136 -88.849 -10.2109 -130.869 -141.033 PRESSAVG: 4343000 -12.9665 -9.34907 16.1569 -9.3491 -5.09958 -21.3135 16.1569 -21.3135 20.0609 GPRESSAVG: 4343000 -13.0675 -9.12997 16.5079 -9.32047 -4.96675 -21.2388 15.9013 -21.5992 19.9715 TIMING: 4343000 CPU: 11373.5, 0.00256991/step Wall: 11373.5, 0.00256991/step, 4.03832 hours remaining, 205.320312 MB of memory in use. ENERGY: 4343000 653.8437 1927.5950 1818.9579 101.5862 -212994.8295 18230.3510 0.0000 0.0000 34603.1622 -155659.3336 299.5622 -190262.4958 -155562.8782 299.0793 -7.3132 26.2869 562150.2297 0.6649 0.6458 PRESSURE: 4344000 -181.499 -93.872 -46.4137 -93.872 -129.228 41.8507 -46.4137 41.8507 -262.404 GPRESSURE: 4344000 -90.551 -20.0186 -71.3346 -95.4371 -143.852 -28.8261 -62.4462 101.604 -231.62 PRESSAVG: 4344000 0.77049 -31.8205 -0.127506 -31.8205 -17.2742 14.466 -0.127521 14.466 14.6476 GPRESSAVG: 4344000 0.996868 -31.5434 -0.403424 -31.7443 -17.1046 14.8485 -0.339854 13.9943 14.4045 TIMING: 4344000 CPU: 11376.1, 0.00256951/step Wall: 11376.1, 0.00256951/step, 4.03698 hours remaining, 205.320312 MB of memory in use. ENERGY: 4344000 681.5097 1858.5928 1862.5726 110.1758 -212552.1213 17939.3730 0.0000 0.0000 34692.8574 -155407.0400 300.3387 -190099.8974 -155312.2088 299.8876 -191.0438 -155.3412 563051.9352 -0.6187 -0.5677 LDB: ============= START OF LOAD BALANCING ============== 11380.1 LDB: ============== END OF LOAD BALANCING =============== 11380.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11380.1 LDB: ============= START OF LOAD BALANCING ============== 11380.4 LDB: Largest compute 5786 load 0.024502 is 20.5% of average load 0.119613 LDB: Average compute 0.001360 is 1.1% of average load 0.119613 LDB: TIME 11380.4 LOAD: AVG 0.119613 MAX 0.170234 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.941 MB LDB: TIME 11380.4 LOAD: AVG 0.119613 MAX 0.170234 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.051 MB LDB: TIME 11380.4 LOAD: AVG 0.119613 MAX 0.170234 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.051 MB LDB: ============== END OF LOAD BALANCING =============== 11380.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11380.4 PRESSURE: 4345000 -118.739 -19.0019 122.658 -19.002 -108.559 72.628 122.658 72.6282 43.947 GPRESSURE: 4345000 -120.698 28.2747 170.276 -67.5004 -106.761 126.449 113.971 26.673 129.469 PRESSAVG: 4345000 0.120396 -23.6301 49.0534 -23.6301 -9.25945 14.8416 49.0535 14.8416 4.54123 GPRESSAVG: 4345000 0.158483 -23.7104 49.503 -23.6492 -9.19309 14.1707 49.5264 14.9814 4.48161 TIMING: 4345000 CPU: 11378.7, 0.00258705/step Wall: 11378.7, 0.00258705/step, 4.06383 hours remaining, 206.593750 MB of memory in use. ENERGY: 4345000 641.8373 1890.8742 1838.4459 115.0216 -212316.4967 17991.0041 0.0000 0.0000 34323.8491 -155515.4645 297.1442 -189839.3136 -155425.2878 299.9340 -61.1169 -32.6636 562819.2298 -1.5326 -1.5177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4345000 WRITING COORDINATES TO RESTART FILE AT STEP 4345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4346000 86.7842 -118.257 -136.999 -118.255 -14.7485 84.0854 -136.999 84.0867 -104.963 GPRESSURE: 4346000 93.0686 -50.4447 -162.795 -153.142 26.4415 106.976 -35.5566 91.8294 -51.2152 PRESSAVG: 4346000 -39.8647 -11.0569 30.9921 -11.0568 -1.57108 34.6214 30.9921 34.6214 39.0235 GPRESSAVG: 4346000 -40.1394 -11.1669 30.469 -10.6171 -1.56875 35.3834 30.7583 34.7351 39.1591 TIMING: 4346000 CPU: 11381.3, 0.00261329/step Wall: 11381.3, 0.00261329/step, 4.10432 hours remaining, 206.921875 MB of memory in use. ENERGY: 4346000 622.3178 1854.2610 1834.1319 105.4358 -213032.2705 18218.3397 0.0000 0.0000 34567.3927 -155830.3915 299.2526 -190397.7843 -155730.5983 299.7691 -10.9759 22.7650 563187.7586 -0.8041 -0.8497 PRESSURE: 4347000 -43.4569 110.015 29.2864 110.015 70.7727 19.948 29.2851 19.9472 241.024 GPRESSURE: 4347000 26.1797 100.844 70.4517 22.2452 89.4107 -79.1114 -22.6466 93.896 252.703 PRESSAVG: 4347000 3.87639 34.2634 -13.0928 34.2635 -10.3913 1.47607 -13.0929 1.47609 0.667239 GPRESSAVG: 4347000 3.68146 34.4286 -13.0034 34.002 -10.2585 1.19294 -13.1654 1.4661 0.897157 TIMING: 4347000 CPU: 11383.9, 0.00257048/step Wall: 11383.9, 0.00257048/step, 4.03636 hours remaining, 206.921875 MB of memory in use. ENERGY: 4347000 622.0076 1883.6261 1838.2087 103.4565 -213101.6872 18418.2856 0.0000 0.0000 34458.5013 -155777.6014 298.3099 -190236.1027 -155692.2367 299.0654 89.4467 122.7646 562610.4439 -1.9492 -1.8933 PRESSURE: 4348000 -80.8474 35.0985 30.5889 35.0986 15.7203 -64.8808 30.5886 -64.88 -442.784 GPRESSURE: 4348000 -14.4613 -39.5309 45.7672 -7.11998 18.1395 -178.348 20.471 -45.7567 -420.229 PRESSAVG: 4348000 -2.05812 -23.4402 -18.3739 -23.4402 -9.99395 -14.9009 -18.3739 -14.9009 11.7377 GPRESSAVG: 4348000 -1.91526 -23.5288 -18.2737 -23.639 -10.1611 -15.2964 -18.5289 -14.932 11.6077 TIMING: 4348000 CPU: 11386.4, 0.00256708/step Wall: 11386.4, 0.00256708/step, 4.03031 hours remaining, 206.921875 MB of memory in use. ENERGY: 4348000 661.3538 1957.0837 1820.1994 99.2432 -212841.1704 17862.8446 0.0000 0.0000 34621.5014 -155818.9444 299.7210 -190440.4458 -155714.6359 298.9654 -169.3036 -138.8503 560659.1975 -0.1048 -0.1562 LDB: ============= START OF LOAD BALANCING ============== 11390.5 LDB: ============== END OF LOAD BALANCING =============== 11390.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11390.5 LDB: ============= START OF LOAD BALANCING ============== 11390.7 LDB: Largest compute 5786 load 0.023983 is 20.0% of average load 0.119644 LDB: Average compute 0.001365 is 1.1% of average load 0.119644 LDB: TIME 11390.7 LOAD: AVG 0.119644 MAX 0.170528 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.562 MB LDB: TIME 11390.7 LOAD: AVG 0.119644 MAX 0.170528 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: TIME 11390.7 LOAD: AVG 0.119644 MAX 0.170528 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11390.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11390.7 PRESSURE: 4349000 -275.807 70.4412 53.6512 70.4402 -311.874 -119.991 53.6513 -119.991 62.0306 GPRESSURE: 4349000 -261.002 54.8986 77.098 67.2682 -233.942 -138.831 28.7392 -149.901 72.3305 PRESSAVG: 4349000 -21.4302 -31.4673 32.5763 -31.4673 -6.08872 -4.25884 32.5762 -4.25884 23.9041 GPRESSAVG: 4349000 -21.5006 -31.1482 32.3711 -31.5897 -6.03175 -4.02013 32.6304 -4.38138 23.7628 TIMING: 4349000 CPU: 11389, 0.00258181/step Wall: 11389, 0.00258181/step, 4.05273 hours remaining, 206.046875 MB of memory in use. ENERGY: 4349000 628.4910 1846.4261 1842.3998 114.0208 -212697.5807 17980.5491 0.0000 0.0000 34649.0723 -155636.6216 299.9597 -190285.6939 -155537.9982 299.1685 -175.2170 -140.8714 562900.6373 -1.2049 -1.2565 PRESSURE: 4350000 133.47 -78.7341 -8.76156 -78.7349 -197.437 -122.649 -8.76254 -122.649 90.5551 GPRESSURE: 4350000 95.5545 -97.3991 50.0099 66.412 -125.067 -33.6113 -57.5839 -110.865 139.522 PRESSAVG: 4350000 51.1151 16.4914 -19.2685 16.4913 -16.745 -5.10085 -19.2686 -5.10086 -34.675 GPRESSAVG: 4350000 51.1477 16.2595 -18.9079 16.8078 -16.7599 -4.89463 -19.3471 -5.05861 -34.6808 TIMING: 4350000 CPU: 11391.6, 0.0025685/step Wall: 11391.6, 0.0025685/step, 4.03112 hours remaining, 206.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4350000 630.4833 1972.2437 1831.4346 106.3430 -212782.6514 18116.7685 0.0000 0.0000 34444.4615 -155680.9167 298.1883 -190125.3782 -155586.0884 299.0627 8.8627 36.6698 562706.6263 -0.1017 -0.0977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4350000 WRITING COORDINATES TO RESTART FILE AT STEP 4350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4351000 -54.0508 109.054 170.992 109.054 -167.645 40.754 170.993 40.7557 12.4143 GPRESSURE: 4351000 -2.98456 151.702 111.397 62.4855 -150.841 41.0726 71.7272 59.8398 49.1099 PRESSAVG: 4351000 3.27433 -25.4567 1.51558 -25.4566 31.9467 22.9194 1.51558 22.9193 -35.7694 GPRESSAVG: 4351000 3.43154 -25.7894 1.05021 -25.2996 31.7574 23.0271 1.46473 22.9655 -35.8177 TIMING: 4351000 CPU: 11394.2, 0.00259141/step Wall: 11394.2, 0.00259141/step, 4.06635 hours remaining, 206.250000 MB of memory in use. ENERGY: 4351000 630.6273 1935.9373 1866.9951 114.1068 -213203.4350 18089.1667 0.0000 0.0000 34780.8682 -155785.7336 301.1006 -190566.6018 -155687.1317 299.0822 -69.7604 -34.9051 561339.2954 -0.1828 -0.2096 PRESSURE: 4352000 207.164 -153.941 -61.4047 -153.941 64.3888 -11.222 -61.4043 -11.2219 87.7995 GPRESSURE: 4352000 221.137 -133.097 -28.5234 -111.805 120.587 -79.031 -92.4173 1.37763 130.221 PRESSAVG: 4352000 -4.48701 -4.55724 -11.3985 -4.55726 0.504157 -6.31856 -11.3985 -6.31857 -2.50979 GPRESSAVG: 4352000 -4.93559 -4.35637 -11.3298 -4.87713 0.782673 -6.88165 -11.2972 -6.31218 -2.49624 TIMING: 4352000 CPU: 11396.7, 0.00256686/step Wall: 11396.7, 0.00256686/step, 4.02712 hours remaining, 206.292969 MB of memory in use. ENERGY: 4352000 650.9742 1941.2492 1835.3568 106.9281 -213214.5301 18336.5213 0.0000 0.0000 34522.5268 -155820.9738 298.8642 -190343.5006 -155727.1101 299.1743 119.7840 157.3153 561796.6191 -2.1642 -2.2164 LDB: ============= START OF LOAD BALANCING ============== 11400.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11400.8 LDB: =============== DONE WITH MIGRATION ================ 11400.8 LDB: ============= START OF LOAD BALANCING ============== 11401 LDB: Largest compute 5786 load 0.024599 is 20.6% of average load 0.119596 LDB: Average compute 0.001366 is 1.1% of average load 0.119596 LDB: TIME 11401 LOAD: AVG 0.119596 MAX 0.170066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.738 MB LDB: TIME 11401 LOAD: AVG 0.119596 MAX 0.170066 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.816 MB LDB: TIME 11401 LOAD: AVG 0.119596 MAX 0.170066 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.816 MB LDB: ============== END OF LOAD BALANCING =============== 11401 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11401 PRESSURE: 4353000 -152.529 109.303 86.0407 109.304 20.2544 -52.2821 86.0415 -52.2828 -102.793 GPRESSURE: 4353000 -16.9787 105.094 40.6948 149.198 -88.4011 9.98889 115.738 -54.8911 -14.3296 PRESSAVG: 4353000 -5.38516 12.3547 7.18897 12.3547 8.60335 -4.74945 7.18899 -4.74948 19.341 GPRESSAVG: 4353000 -5.05136 12.8398 7.39969 12.0843 8.23198 -4.56733 7.22324 -4.40269 19.3728 TIMING: 4353000 CPU: 11399.3, 0.00258514/step Wall: 11399.3, 0.00258514/step, 4.05508 hours remaining, 206.820312 MB of memory in use. ENERGY: 4353000 635.6664 1910.9783 1841.5070 114.9355 -212584.4186 17905.9539 0.0000 0.0000 34576.1827 -155599.1949 299.3287 -190175.3776 -155507.0107 299.5387 -78.3559 -39.9031 561072.0558 7.5197 7.5178 PRESSURE: 4354000 -172.028 18.3415 179.813 18.3417 -71.6723 100.08 179.813 100.079 45.8606 GPRESSURE: 4354000 -99.341 17.7004 183.094 51.7447 -51.8613 138.2 135.906 203.531 36.7605 PRESSAVG: 4354000 18.5071 13.9303 15.5049 13.9303 -11.334 -2.59008 15.5049 -2.59012 16.6016 GPRESSAVG: 4354000 18.2132 12.9071 15.263 14.3736 -10.9904 -2.36176 15.0554 -2.6944 16.4761 TIMING: 4354000 CPU: 11401.9, 0.002562/step Wall: 11401.9, 0.002562/step, 4.01806 hours remaining, 206.832031 MB of memory in use. ENERGY: 4354000 672.3204 1939.2528 1834.1310 114.4895 -212632.9508 18073.1006 0.0000 0.0000 34553.8792 -155445.7774 299.1356 -189999.6566 -155352.1329 299.7356 -65.9465 -38.1473 562531.3684 7.9249 7.8996 PRESSURE: 4355000 72.8767 19.6671 125.993 19.6665 -1.7538 110.5 125.993 110.502 29.6174 GPRESSURE: 4355000 128.292 -22.0556 117.365 72.5906 21.5024 73.2427 207.558 125.921 63.6533 PRESSAVG: 4355000 66.9012 22.8822 0.341101 22.8822 17.9635 -31.8335 0.341113 -31.8336 -72.0967 GPRESSAVG: 4355000 67.0929 23.4906 0.632283 22.7013 17.8652 -31.8322 0.196277 -32.1738 -71.8989 TIMING: 4355000 CPU: 11404.5, 0.00257556/step Wall: 11404.5, 0.00257556/step, 4.03863 hours remaining, 206.832031 MB of memory in use. ENERGY: 4355000 652.8567 1911.6393 1853.0340 110.3022 -213119.6941 18346.3119 0.0000 0.0000 34639.2387 -155606.3113 299.8746 -190245.5501 -155508.7113 300.6238 33.5801 71.1491 561455.2923 4.2560 4.3530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4355000 WRITING COORDINATES TO RESTART FILE AT STEP 4355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4356000 -23.9366 50.8668 -167.971 50.8673 -131.104 -80.7343 -167.971 -80.7335 -147.603 GPRESSURE: 4356000 72.4538 140.328 -179.714 148.897 -111.673 -105.373 -140.631 -35.8507 -177.028 PRESSAVG: 4356000 4.6452 -3.31288 -16.8713 -3.31286 1.91805 47.7308 -16.8713 47.7307 -6.51143 GPRESSAVG: 4356000 4.47924 -3.41174 -16.9931 -3.4178 1.82274 48.0341 -16.2961 47.68 -6.36003 TIMING: 4356000 CPU: 11407.1, 0.00265299/step Wall: 11407.1, 0.00265299/step, 4.1593 hours remaining, 206.832031 MB of memory in use. ENERGY: 4356000 660.9747 1891.6518 1848.2483 110.1149 -212712.0102 17918.9950 0.0000 0.0000 34611.2342 -155670.7913 299.6321 -190282.0256 -155581.6023 299.9086 -100.8811 -72.0822 561883.3879 0.0173 -0.0193 LDB: ============= START OF LOAD BALANCING ============== 11411.1 LDB: ============== END OF LOAD BALANCING =============== 11411.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11411.1 LDB: ============= START OF LOAD BALANCING ============== 11411.4 LDB: Largest compute 5786 load 0.024775 is 20.7% of average load 0.119595 LDB: Average compute 0.001368 is 1.1% of average load 0.119595 LDB: TIME 11411.4 LOAD: AVG 0.119595 MAX 0.166923 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.062 MB LDB: TIME 11411.4 LOAD: AVG 0.119595 MAX 0.166923 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: TIME 11411.4 LOAD: AVG 0.119595 MAX 0.166923 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: ============== END OF LOAD BALANCING =============== 11411.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11411.4 PRESSURE: 4357000 -82.232 19.99 106.516 19.9901 121.745 59.3063 106.516 59.3057 -53.3068 GPRESSURE: 4357000 -59.2524 60.7979 51.4547 -48.4609 164.883 58.5841 137.363 74.0084 -30.3832 PRESSAVG: 4357000 -9.00783 -16.828 16.2509 -16.828 -12.199 1.27738 16.2508 1.27737 13.8791 GPRESSAVG: 4357000 -9.03061 -16.5924 16.2588 -16.9856 -11.8818 0.675193 16.1067 1.51662 13.5246 TIMING: 4357000 CPU: 11409.7, 0.00257861/step Wall: 11409.7, 0.00257861/step, 4.04197 hours remaining, 205.222656 MB of memory in use. ENERGY: 4357000 618.5861 1913.3491 1815.9395 102.1622 -213070.0629 18071.5687 0.0000 0.0000 34493.1078 -156055.3495 298.6095 -190548.4573 -155963.8124 299.1089 -4.5978 25.0826 560662.7754 -2.4426 -2.4626 PRESSURE: 4358000 156.041 112.694 107.695 112.693 -57.2588 -58.8438 107.695 -58.8438 -16.2909 GPRESSURE: 4358000 187.919 157.061 43.5308 115.79 -8.21955 -127.58 112.77 -70.5763 -3.11574 PRESSAVG: 4358000 13.8694 5.8439 -24.1689 5.84394 -1.97828 5.65302 -24.1689 5.65303 -12.3294 GPRESSAVG: 4358000 13.8274 5.49488 -24.3749 6.42781 -2.16033 5.94471 -24.0358 5.36755 -12.1767 TIMING: 4358000 CPU: 11412.3, 0.00256665/step Wall: 11412.3, 0.00256665/step, 4.02251 hours remaining, 205.425781 MB of memory in use. ENERGY: 4358000 623.7876 1888.7037 1823.7523 107.0607 -212767.8827 17986.8117 0.0000 0.0000 34457.2254 -155880.5412 298.2988 -190337.7666 -155786.5149 298.5050 27.4971 58.8611 561077.1278 -0.1461 -0.1699 PRESSURE: 4359000 -102.741 142.845 138.897 142.845 -131.709 -111.92 138.898 -111.918 -134.942 GPRESSURE: 4359000 -64.5437 93.671 108.111 212.117 -99.3255 -189.231 166.561 -35.9057 -109.352 PRESSAVG: 4359000 23.0294 2.55136 10.2252 2.55143 24.6407 -15.8268 10.2252 -15.8268 -22.988 GPRESSAVG: 4359000 23.0184 2.37804 10.7565 2.24891 24.6053 -16.2681 9.91181 -15.2438 -22.9014 TIMING: 4359000 CPU: 11414.8, 0.00257081/step Wall: 11414.8, 0.00257081/step, 4.02832 hours remaining, 205.425781 MB of memory in use. ENERGY: 4359000 662.7993 1944.0638 1838.2001 103.9702 -212790.4875 17987.1795 0.0000 0.0000 34662.1861 -155592.0885 300.0732 -190254.2746 -155504.6603 299.1034 -123.1309 -91.0739 560771.4672 8.2273 8.2407 PRESSURE: 4360000 140.608 -24.4159 60.0968 -24.4154 -47.888 -85.2684 60.0977 -85.2699 81.9064 GPRESSURE: 4360000 96.0174 0.546244 47.2178 -32.2959 -10.6664 -17.3975 110.692 -182.469 174.177 PRESSAVG: 4360000 8.7993 21.9822 -0.165475 21.9822 -25.5239 -3.3651 -0.16545 -3.36515 19.845 GPRESSAVG: 4360000 8.94414 22.3853 -0.544414 22.2158 -25.572 -3.58753 -0.0601746 -3.12846 19.9369 TIMING: 4360000 CPU: 11417.4, 0.00257369/step Wall: 11417.4, 0.00257369/step, 4.03211 hours remaining, 205.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4360000 612.8826 1928.5596 1816.1109 107.7410 -212813.5539 18277.6042 0.0000 0.0000 34364.0085 -155706.6472 297.4919 -190070.6556 -155613.2898 299.8566 58.2088 86.5093 563132.8469 1.0401 1.1030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4360000 WRITING COORDINATES TO RESTART FILE AT STEP 4360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11421.5 LDB: ============== END OF LOAD BALANCING =============== 11421.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11421.5 LDB: ============= START OF LOAD BALANCING ============== 11421.7 LDB: Largest compute 5786 load 0.024847 is 20.8% of average load 0.119659 LDB: Average compute 0.001365 is 1.1% of average load 0.119659 LDB: TIME 11421.7 LOAD: AVG 0.119659 MAX 0.16811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.219 MB LDB: TIME 11421.7 LOAD: AVG 0.119659 MAX 0.16811 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: TIME 11421.7 LOAD: AVG 0.119659 MAX 0.16811 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: ============== END OF LOAD BALANCING =============== 11421.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11421.7 PRESSURE: 4361000 -164.997 -114.555 1.4394 -114.556 2.84104 51.8968 1.44 51.8962 -68.6267 GPRESSURE: 4361000 -83.6296 -86.2473 57.5838 -78.9556 22.9062 78.8784 -28.1961 -69.4802 -52.4788 PRESSAVG: 4361000 -8.76047 9.51836 -6.90032 9.51837 -3.00503 -13.2026 -6.90029 -13.2027 3.21869 GPRESSAVG: 4361000 -8.73958 9.23474 -7.22617 9.58686 -2.89812 -13.0029 -6.36515 -13.7522 3.05097 TIMING: 4361000 CPU: 11420, 0.0026241/step Wall: 11420, 0.0026241/step, 4.11037 hours remaining, 206.476562 MB of memory in use. ENERGY: 4361000 679.5157 1852.9828 1831.4834 98.7835 -213160.5881 18289.4101 0.0000 0.0000 34627.9871 -155780.4256 299.7771 -190408.4127 -155685.7055 299.3634 -76.9277 -37.7341 562208.6418 -2.8489 -2.8622 PRESSURE: 4362000 254.486 -23.7503 8.14827 -23.7504 -31.3636 132.979 8.14839 132.979 -248.451 GPRESSURE: 4362000 284.023 -48.3786 35.284 -93.1614 16.4688 139.018 15.8276 101.115 -220.051 PRESSAVG: 4362000 34.7107 -4.28339 -20.2613 -4.2834 -17.8348 -9.62228 -20.2612 -9.62232 -6.19649 GPRESSAVG: 4362000 34.6986 -4.56824 -19.7472 -4.38701 -17.9037 -9.42055 -20.8059 -9.28194 -5.86642 TIMING: 4362000 CPU: 11422.6, 0.00256695/step Wall: 11422.6, 0.00256695/step, 4.02013 hours remaining, 206.679688 MB of memory in use. ENERGY: 4362000 663.6220 1875.9397 1821.0048 105.8483 -212909.0473 18314.2881 0.0000 0.0000 34434.2082 -155694.1361 298.0996 -190128.3443 -155595.6989 299.3342 -8.4428 26.8137 561703.8622 3.5598 3.6428 PRESSURE: 4363000 20.0967 37.2727 -2.89381 37.2719 37.3126 -46.4892 -2.89419 -46.4892 -64.8825 GPRESSURE: 4363000 29.3542 49.0987 -6.06384 9.41322 62.2794 38.0602 -8.33463 -41.2285 -8.6442 PRESSAVG: 4363000 -6.47249 11.4946 -26.4564 11.4946 26.1569 -10.3682 -26.4563 -10.3683 -4.49435 GPRESSAVG: 4363000 -6.69535 11.8717 -26.653 11.4086 26.2533 -10.7462 -26.4136 -10.4464 -4.70627 TIMING: 4363000 CPU: 11425.2, 0.00257393/step Wall: 11425.2, 0.00257393/step, 4.03035 hours remaining, 206.679688 MB of memory in use. ENERGY: 4363000 620.2729 1858.8164 1849.5830 107.3749 -212780.0993 18083.4492 0.0000 0.0000 34655.7797 -155604.8232 300.0177 -190260.6029 -155511.3724 299.3335 -2.4911 27.6631 560376.6404 5.0634 4.9505 PRESSURE: 4364000 -397.306 101.361 -48.212 101.361 -357.496 -7.32826 -48.2101 -7.32743 -496.137 GPRESSURE: 4364000 -394.796 18.3158 -138.294 108.879 -279.538 -3.3474 -64.631 -26.461 -483.019 PRESSAVG: 4364000 -46.1998 -2.62666 -24.2317 -2.62667 16.083 -11.7782 -24.2316 -11.7782 29.7791 GPRESSAVG: 4364000 -46.1738 -2.94539 -24.395 -2.41713 15.7996 -11.4344 -24.5207 -11.7956 29.9602 TIMING: 4364000 CPU: 11427.7, 0.00257181/step Wall: 11427.7, 0.00257181/step, 4.02631 hours remaining, 206.679688 MB of memory in use. ENERGY: 4364000 658.1941 1890.1163 1814.0664 112.9237 -211958.2980 17509.4856 0.0000 0.0000 34540.3462 -155433.1658 299.0184 -189973.5119 -155338.1873 299.4199 -416.9796 -385.7845 566059.8034 -0.1126 -0.1380 LDB: ============= START OF LOAD BALANCING ============== 11431.8 LDB: ============== END OF LOAD BALANCING =============== 11431.8 LDB: =============== DONE WITH MIGRATION ================ 11431.8 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11432 LDB: Largest compute 5786 load 0.024304 is 20.3% of average load 0.119588 LDB: Average compute 0.001366 is 1.1% of average load 0.119588 LDB: TIME 11432 LOAD: AVG 0.119588 MAX 0.169773 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.734 MB LDB: TIME 11432 LOAD: AVG 0.119588 MAX 0.169773 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.738 MB LDB: TIME 11432 LOAD: AVG 0.119588 MAX 0.169773 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.738 MB LDB: ============== END OF LOAD BALANCING =============== 11432 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11432 PRESSURE: 4365000 -442.383 16.6564 68.6877 16.6575 -175.312 -126.464 68.6866 -126.463 15.5739 GPRESSURE: 4365000 -367.989 -47.3894 -4.89079 37.9813 -183.249 -71.2569 116.918 -93.2382 48.0472 PRESSAVG: 4365000 -20.2401 -12.8857 -33.6494 -12.8857 32.4727 9.0902 -33.6494 9.09014 -23.3172 GPRESSAVG: 4365000 -20.2909 -12.853 -33.7583 -13.3369 32.5754 8.89292 -33.2553 9.06268 -23.1593 TIMING: 4365000 CPU: 11430.3, 0.00258485/step Wall: 11430.3, 0.00258485/step, 4.04601 hours remaining, 205.996094 MB of memory in use. ENERGY: 4365000 665.0122 1939.7423 1835.8190 107.0977 -212378.9751 17792.1882 0.0000 0.0000 34811.7282 -155227.3875 301.3678 -190039.1157 -155124.3543 300.6783 -200.7071 -167.7302 561566.1342 -3.6949 -3.6249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4365000 WRITING COORDINATES TO RESTART FILE AT STEP 4365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4366000 -292.09 83.3689 -198.321 83.368 -143.609 43.7196 -198.32 43.7204 -290.164 GPRESSURE: 4366000 -295.034 71.2766 -176.264 19.0972 -72.7255 82.8768 -279.42 -21.2931 -266.334 PRESSAVG: 4366000 -30.5901 9.60479 -9.29233 9.60483 -26.1053 -0.709322 -9.29236 -0.709338 27.1114 GPRESSAVG: 4366000 -30.5714 9.64888 -8.87094 9.76529 -26.0433 -0.482389 -9.288 -0.871536 27.1241 TIMING: 4366000 CPU: 11432.9, 0.00258918/step Wall: 11432.9, 0.00258918/step, 4.05207 hours remaining, 205.996094 MB of memory in use. ENERGY: 4366000 635.6835 1892.5994 1823.4568 93.2368 -212454.9592 17811.9521 0.0000 0.0000 34625.9779 -155572.0526 299.7598 -190198.0305 -155468.6433 300.4600 -241.9543 -211.3643 562559.9999 -9.8613 -9.8302 PRESSURE: 4367000 -195.873 -71.573 91.5191 -71.5734 -30.5006 -11.4566 91.5193 -11.457 5.54298 GPRESSURE: 4367000 -199.842 -126.415 125.57 -120.277 31.31 35.2025 207.114 -51.3789 37.9645 PRESSAVG: 4367000 -8.3271 -2.71122 -3.00955 -2.71123 8.63559 -10.1231 -3.00955 -10.123 -4.00108 GPRESSAVG: 4367000 -8.5459 -2.33103 -3.0272 -2.85071 8.63581 -10.162 -2.42102 -10.3315 -4.12544 TIMING: 4367000 CPU: 11435.5, 0.00257069/step Wall: 11435.5, 0.00257069/step, 4.02241 hours remaining, 205.996094 MB of memory in use. ENERGY: 4367000 639.4020 1882.6682 1838.2049 105.8130 -212587.2991 17941.3772 0.0000 0.0000 34682.1101 -155497.7238 300.2457 -190179.8339 -155408.6681 299.5474 -73.6103 -43.5224 562207.5846 -1.2309 -1.3452 PRESSURE: 4368000 -361.768 -44.3981 -79.5641 -44.3983 -149.793 41.5282 -79.563 41.5253 -97.0366 GPRESSURE: 4368000 -359.164 -53.653 -67.6307 8.57436 -89.8612 103.999 -108.872 52.1742 -75.2468 PRESSAVG: 4368000 33.3989 -1.11623 -5.47852 -1.11624 -0.852921 15.1756 -5.47851 15.1756 -9.88383 GPRESSAVG: 4368000 33.3022 -1.27813 -5.38779 -1.04246 -0.786533 15.2483 -6.03711 14.7039 -9.90571 TIMING: 4368000 CPU: 11438.1, 0.00257389/step Wall: 11438.1, 0.00257389/step, 4.0267 hours remaining, 205.996094 MB of memory in use. ENERGY: 4368000 638.9053 1920.4688 1838.2206 110.2642 -212420.5182 17736.6765 0.0000 0.0000 34479.7344 -155696.2485 298.4937 -190175.9828 -155604.3436 299.5706 -202.8657 -174.7575 563625.7841 7.5541 7.5367 LDB: ============= START OF LOAD BALANCING ============== 11442.1 LDB: ============== END OF LOAD BALANCING =============== 11442.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11442.1 LDB: ============= START OF LOAD BALANCING ============== 11442.4 LDB: Largest compute 5786 load 0.025764 is 21.5% of average load 0.119666 LDB: Average compute 0.001369 is 1.1% of average load 0.119666 LDB: TIME 11442.4 LOAD: AVG 0.119666 MAX 0.168932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.762 MB LDB: TIME 11442.4 LOAD: AVG 0.119666 MAX 0.168932 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.906 MB LDB: TIME 11442.4 LOAD: AVG 0.119666 MAX 0.168932 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.906 MB LDB: ============== END OF LOAD BALANCING =============== 11442.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11442.4 PRESSURE: 4369000 -230.759 45.3905 107.776 45.3908 -143.531 175.979 107.777 175.978 43.089 GPRESSURE: 4369000 -212.488 6.79528 62.837 30.6061 -114.732 133.593 135.671 195.772 91.8662 PRESSAVG: 4369000 5.25093 -15.9196 -11.7323 -15.9196 -18.4163 2.52143 -11.7323 2.52146 18.6846 GPRESSAVG: 4369000 5.36373 -16.1331 -11.9464 -15.7265 -18.4214 2.34772 -11.4183 2.62267 18.2042 TIMING: 4369000 CPU: 11440.7, 0.00259164/step Wall: 11440.7, 0.00259164/step, 4.05376 hours remaining, 204.507812 MB of memory in use. ENERGY: 4369000 645.0187 1951.7479 1803.0957 111.9535 -212638.7275 18013.5687 0.0000 0.0000 34619.5025 -155493.8404 299.7037 -190113.3430 -155395.4362 299.4556 -110.4003 -78.4513 562363.4175 1.8397 1.7155 PRESSURE: 4370000 70.4237 -72.616 72.6662 -72.6166 242.405 -21.5987 72.6657 -21.5988 158.161 GPRESSURE: 4370000 134.689 -135.835 140.658 -31.4509 273.56 9.58848 42.5216 -38.2087 172.957 PRESSAVG: 4370000 -1.15539 14.9176 15.2083 14.9176 -12.269 6.69648 15.2083 6.69652 14.5341 GPRESSAVG: 4370000 -1.43535 14.6499 15.2073 15.0758 -12.1918 6.87529 15.3957 6.74276 14.8271 TIMING: 4370000 CPU: 11443.2, 0.00258037/step Wall: 11443.2, 0.00258037/step, 4.03541 hours remaining, 204.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4370000 693.2030 1859.0045 1833.6583 109.7768 -213394.4021 18576.1833 0.0000 0.0000 34608.0912 -155714.4851 299.6049 -190322.5763 -155623.4571 299.9236 156.9964 193.7353 561982.4524 0.3699 0.4000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4370000 WRITING COORDINATES TO RESTART FILE AT STEP 4370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4371000 -239.002 18.8274 70.7133 18.8277 81.2109 35.3536 70.7129 35.355 -464.824 GPRESSURE: 4371000 -214.096 76.1769 38.5256 13.214 83.0375 3.61557 101.676 103.373 -385.586 PRESSAVG: 4371000 10.812 -27.4487 20.7113 -27.4487 8.32411 0.318545 20.7113 0.318575 -16.1548 GPRESSAVG: 4371000 11.0634 -27.4801 20.9306 -27.503 8.20928 -0.0845629 20.5271 0.654773 -16.5004 TIMING: 4371000 CPU: 11445.9, 0.00264991/step Wall: 11445.9, 0.00264992/step, 4.14344 hours remaining, 204.808594 MB of memory in use. ENERGY: 4371000 659.3854 1795.3643 1823.8771 109.7037 -212830.3086 18051.3373 0.0000 0.0000 34691.6423 -155698.9985 300.3282 -190390.6408 -155603.3335 299.1139 -207.5383 -172.2147 563604.3557 0.9938 0.9241 PRESSURE: 4372000 -89.3318 -178.038 149.547 -178.039 -353.196 -105.114 149.546 -105.116 -45.6083 GPRESSURE: 4372000 -77.1642 -184.549 145.253 -134.501 -262.297 -40.1705 111.895 -126.83 -53.6069 PRESSAVG: 4372000 -21.2764 -10.9089 23.0542 -10.909 -0.92828 13.7792 23.0542 13.7791 6.96842 GPRESSAVG: 4372000 -21.2185 -10.7663 23.0226 -10.7702 -0.932358 13.7792 22.5351 13.5386 6.92724 TIMING: 4372000 CPU: 11448.5, 0.00257514/step Wall: 11448.5, 0.00257514/step, 4.02579 hours remaining, 204.808594 MB of memory in use. ENERGY: 4372000 663.0600 1905.1601 1845.5530 119.4440 -212857.6662 18020.5514 0.0000 0.0000 34487.8630 -155816.0345 298.5641 -190303.8975 -155725.2349 299.3334 -162.7122 -131.0228 562055.1036 -5.0788 -5.0746 LDB: ============= START OF LOAD BALANCING ============== 11452.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11452.5 LDB: =============== DONE WITH MIGRATION ================ 11452.5 LDB: ============= START OF LOAD BALANCING ============== 11452.7 LDB: Largest compute 5786 load 0.023315 is 19.5% of average load 0.119616 LDB: Average compute 0.001366 is 1.1% of average load 0.119616 LDB: TIME 11452.8 LOAD: AVG 0.119616 MAX 0.16986 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.766 MB LDB: TIME 11452.8 LOAD: AVG 0.119616 MAX 0.16986 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.969 MB LDB: TIME 11452.8 LOAD: AVG 0.119616 MAX 0.16986 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.969 MB LDB: ============== END OF LOAD BALANCING =============== 11452.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11452.8 PRESSURE: 4373000 129.094 -31.5818 -69.1852 -31.584 136.208 -15.7866 -69.1827 -15.7865 89.5163 GPRESSURE: 4373000 134.306 19.4502 -41.6654 -72.7388 179.254 -72.0215 -21.244 65.288 138.198 PRESSAVG: 4373000 -11.2115 -7.69893 -2.85575 -7.69891 29.6861 -20.6306 -2.85576 -20.6306 4.21331 GPRESSAVG: 4373000 -11.2268 -8.01715 -3.00379 -7.6335 29.8422 -20.4098 -2.20324 -20.6244 4.16144 TIMING: 4373000 CPU: 11451.1, 0.00258925/step Wall: 11451.1, 0.00258925/step, 4.04713 hours remaining, 207.015625 MB of memory in use. ENERGY: 4373000 630.8723 1945.7556 1805.6864 106.1439 -213206.7429 18436.6820 0.0000 0.0000 34746.5912 -155535.0115 300.8039 -190281.6028 -155437.2432 299.4379 118.2726 150.5862 562091.0400 7.5626 7.5923 PRESSURE: 4374000 26.3292 11.1128 -32.2232 11.113 131.033 146.29 -32.2228 146.291 61.3356 GPRESSURE: 4374000 56.0784 -106.971 -120.679 5.22168 118.01 129.45 -12.6103 142.683 136.956 PRESSAVG: 4374000 -10.7173 -6.38365 -18.3083 -6.38365 25.9825 -8.13949 -18.3083 -8.13947 -6.67376 GPRESSAVG: 4374000 -10.897 -6.59837 -18.0965 -6.32765 26.083 -8.64021 -18.9011 -7.88003 -6.4227 TIMING: 4374000 CPU: 11453.6, 0.00258058/step Wall: 11453.6, 0.00258058/step, 4.03288 hours remaining, 207.218750 MB of memory in use. ENERGY: 4374000 615.8774 1932.9408 1835.7014 111.5745 -212746.1742 18197.5962 0.0000 0.0000 34692.9584 -155359.5255 300.3396 -190052.4839 -155259.6824 300.0364 72.8993 103.6815 562034.2319 2.8638 2.9211 PRESSURE: 4375000 35.1345 -130.479 41.7341 -130.48 -71.2102 -79.2144 41.7344 -79.2147 -70.9827 GPRESSURE: 4375000 70.0095 -80.2388 47.9775 -149.661 -52.8995 -142.476 -3.18411 -87.2551 -29.0793 PRESSAVG: 4375000 20.4395 28.4865 10.586 28.4865 -3.06808 26.7815 10.586 26.7815 -14.1775 GPRESSAVG: 4375000 20.6988 28.6874 10.4759 28.5978 -3.24677 27.069 10.7702 26.5332 -14.3791 TIMING: 4375000 CPU: 11456.2, 0.00257247/step Wall: 11456.2, 0.00257247/step, 4.01949 hours remaining, 207.492188 MB of memory in use. ENERGY: 4375000 631.6919 1874.7197 1833.0157 98.8111 -212378.8565 18022.3714 0.0000 0.0000 34537.0530 -155381.1938 298.9899 -189918.2468 -155289.1837 300.0773 -35.6861 -3.9898 562266.9232 1.0646 1.0243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4375000 WRITING COORDINATES TO RESTART FILE AT STEP 4375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4376000 -37.0226 -16.7903 11.7733 -16.7895 153.545 -34.3887 11.773 -34.3898 67.9678 GPRESSURE: 4376000 7.19353 -45.3858 47.7932 -73.8542 167.877 -68.4515 -31.1054 -14.0393 112.722 PRESSAVG: 4376000 46.1798 -3.18129 -5.50929 -3.1813 -48.1472 15.2172 -5.50929 15.2172 8.50807 GPRESSAVG: 4376000 46.2604 -3.38529 -5.54806 -3.04294 -47.9599 14.9789 -5.69921 14.9441 8.30948 TIMING: 4376000 CPU: 11458.8, 0.00263916/step Wall: 11458.8, 0.00263916/step, 4.12296 hours remaining, 207.617188 MB of memory in use. ENERGY: 4376000 650.7823 1873.0833 1838.0452 102.9446 -212719.3235 18247.4612 0.0000 0.0000 34780.2269 -155226.7799 301.0951 -190007.0068 -155143.1156 300.4913 61.4968 95.9310 561520.6496 2.1802 2.2033 LDB: ============= START OF LOAD BALANCING ============== 11462.9 LDB: ============== END OF LOAD BALANCING =============== 11462.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11462.9 LDB: ============= START OF LOAD BALANCING ============== 11463.1 LDB: Largest compute 5786 load 0.025315 is 21.2% of average load 0.119574 LDB: Average compute 0.001367 is 1.1% of average load 0.119574 LDB: TIME 11463.1 LOAD: AVG 0.119574 MAX 0.168696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.32 MB LDB: TIME 11463.1 LOAD: AVG 0.119574 MAX 0.168696 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: TIME 11463.1 LOAD: AVG 0.119574 MAX 0.168696 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11463.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11463.1 PRESSURE: 4377000 -104.423 -71.3246 -12.8381 -71.3249 -102.184 82.3591 -12.8379 82.3587 78.5508 GPRESSURE: 4377000 -86.7836 -39.9022 -32.2947 -175.183 -99.9972 142.796 -86.0605 40.0766 169.68 PRESSAVG: 4377000 22.4 10.5215 2.58196 10.5215 -1.96943 9.48932 2.58199 9.48929 3.58642 GPRESSAVG: 4377000 22.2118 10.7829 2.5967 10.2763 -2.12462 10.1242 2.70157 9.35071 3.86863 TIMING: 4377000 CPU: 11461.4, 0.00258796/step Wall: 11461.4, 0.00258796/step, 4.04224 hours remaining, 205.437500 MB of memory in use. ENERGY: 4377000 664.4131 1940.2045 1828.4676 116.7517 -212521.9591 18031.3240 0.0000 0.0000 34594.7797 -155346.0185 299.4897 -189940.7982 -155258.2425 300.6574 -42.6853 -5.7004 562864.8167 8.0056 7.9853 PRESSURE: 4378000 -109.315 47.9843 -71.1383 47.9839 59.719 -59.6808 -71.1379 -59.6813 44.6152 GPRESSURE: 4378000 -58.7677 72.2564 -103.603 -53.9159 81.3224 -46.9553 -91.5788 -133.2 89.9541 PRESSAVG: 4378000 -7.96178 -1.81945 21.1879 -1.81945 41.8302 8.675 21.1879 8.67506 -26.5372 GPRESSAVG: 4378000 -7.73276 -1.48763 21.1555 -2.23658 41.809 8.19855 21.2571 8.97194 -26.7093 TIMING: 4378000 CPU: 11464, 0.00257298/step Wall: 11464, 0.00257298/step, 4.01814 hours remaining, 205.507812 MB of memory in use. ENERGY: 4378000 638.0119 1883.9999 1854.8570 127.1944 -213075.6713 18147.4335 0.0000 0.0000 34804.0164 -155620.1582 301.3010 -190424.1745 -155524.5832 300.0272 -1.6604 37.5029 561647.4990 2.4437 2.4556 PRESSURE: 4379000 -177.374 108.769 -78.5445 108.769 -130.941 107.514 -78.5445 107.514 101.517 GPRESSURE: 4379000 -163.311 146.57 -105.511 117.86 -95.7514 101.963 -100.576 21.9774 150.185 PRESSAVG: 4379000 34.7097 -39.4675 -25.5278 -39.4676 -22.6679 7.61656 -25.5278 7.61661 -15.1532 GPRESSAVG: 4379000 34.6165 -39.5972 -25.3687 -39.0613 -22.6868 7.8009 -25.3151 7.97403 -14.9481 TIMING: 4379000 CPU: 11466.6, 0.00257706/step Wall: 11466.6, 0.00257706/step, 4.0238 hours remaining, 205.507812 MB of memory in use. ENERGY: 4379000 641.8395 1913.1295 1806.5012 108.7442 -212685.9871 18133.5958 0.0000 0.0000 34343.6267 -155738.5502 297.3154 -190082.1769 -155644.8325 299.6355 -68.9327 -36.2926 563450.1611 -1.0371 -1.0061 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4380000 WRITING COORDINATES TO RESTART FILE AT STEP 4380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4380000 10.1825 97.4461 158.301 97.4446 18.2822 105.471 158.3 105.472 153.187 GPRESSURE: 4380000 73.5536 70.2442 166.457 120.373 75.254 54.4406 175.479 158.355 130.343 PRESSAVG: 4380000 -15.2841 -25.1895 -6.32627 -25.1895 -1.64774 7.47392 -6.32627 7.4739 16.3499 GPRESSAVG: 4380000 -15.1598 -25.1752 -6.71279 -25.1628 -1.68847 7.93852 -6.1825 7.13226 16.162 TIMING: 4380000 CPU: 11469.6, 0.00299536/step Wall: 11469.6, 0.00299536/step, 4.67609 hours remaining, 205.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4380000 619.7560 1897.7188 1832.8044 108.1401 -213173.1068 18335.1359 0.0000 0.0000 34764.6974 -155614.8542 300.9607 -190379.5515 -155514.3566 299.0711 60.5505 93.0502 561543.9687 -0.1940 -0.2288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4380000 LDB: ============= START OF LOAD BALANCING ============== 11473.6 LDB: ============== END OF LOAD BALANCING =============== 11473.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11473.6 LDB: ============= START OF LOAD BALANCING ============== 11473.9 LDB: Largest compute 5786 load 0.024731 is 20.7% of average load 0.119586 LDB: Average compute 0.001362 is 1.1% of average load 0.119586 LDB: TIME 11473.9 LOAD: AVG 0.119586 MAX 0.168958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.883 MB LDB: TIME 11473.9 LOAD: AVG 0.119586 MAX 0.168958 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.086 MB LDB: TIME 11473.9 LOAD: AVG 0.119586 MAX 0.168958 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.086 MB LDB: ============== END OF LOAD BALANCING =============== 11473.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11473.9 PRESSURE: 4381000 109.298 -52.307 -52.4026 -52.3075 -12.2998 51.9188 -52.4018 51.9193 145.564 GPRESSURE: 4381000 112.837 -78.8905 -82.4992 -40.2759 85.4301 53.0152 -155.207 147.829 140.998 PRESSAVG: 4381000 41.9215 25.4985 -4.42064 25.4985 -28.5264 -21.9838 -4.42067 -21.9838 0.87832 GPRESSAVG: 4381000 41.8644 25.2327 -4.15873 25.419 -28.3979 -22.4656 -4.79866 -21.6346 0.929194 TIMING: 4381000 CPU: 11472.2, 0.00258824/step Wall: 11472.2, 0.00258824/step, 4.03981 hours remaining, 205.792969 MB of memory in use. ENERGY: 4381000 647.2600 1857.4205 1855.7945 110.0190 -212863.3838 18314.4777 0.0000 0.0000 34527.5400 -155550.8721 298.9076 -190078.4121 -155457.5981 299.7876 80.8540 113.0885 562370.3161 4.7578 4.7986 PRESSURE: 4382000 9.2888 -34.3046 -113.48 -34.3049 -63.144 82.2931 -113.479 82.2939 -160.104 GPRESSURE: 4382000 64.9861 1.82553 -168.733 -55.7753 -23.7623 129.33 -152.367 128.369 -152.971 PRESSAVG: 4382000 20.7963 25.7934 23.5387 25.7934 -3.5072 -0.585136 23.5387 -0.585158 -13.1962 GPRESSAVG: 4382000 20.5163 26.5743 23.5882 25.3237 -3.66247 -0.450653 23.1037 -0.695366 -13.0656 TIMING: 4382000 CPU: 11474.7, 0.00257248/step Wall: 11474.7, 0.00257248/step, 4.0145 hours remaining, 205.996094 MB of memory in use. ENERGY: 4382000 640.6372 1924.0062 1832.2812 104.5735 -212607.0635 17998.3313 0.0000 0.0000 34636.1926 -155471.0415 299.8482 -190107.2341 -155371.1066 299.7789 -71.3196 -37.2492 562120.3694 1.3643 1.2627 PRESSURE: 4383000 107.541 -42.3348 43.4002 -42.3339 -263.514 57.822 43.4003 57.8202 58.1798 GPRESSURE: 4383000 84.6173 -0.814043 45.3821 -145.85 -173.64 132.329 81.4234 96.9562 85.0825 PRESSAVG: 4383000 32.5926 -12.0967 4.40988 -12.0966 -23.8111 -20.8358 4.4099 -20.8358 -3.02178 GPRESSAVG: 4383000 32.3543 -12.6822 4.05116 -11.5226 -23.6615 -20.9218 5.20416 -20.7733 -3.33221 TIMING: 4383000 CPU: 11477.3, 0.00257488/step Wall: 11477.3, 0.00257488/step, 4.01753 hours remaining, 205.996094 MB of memory in use. ENERGY: 4383000 660.3336 1839.0392 1837.2036 103.6626 -212720.6395 18071.1427 0.0000 0.0000 34546.7529 -155662.5049 299.0739 -190209.2578 -155562.6280 300.2593 -32.5979 -1.3134 562702.5657 1.9199 1.7869 PRESSURE: 4384000 -231.465 176.702 -25.1276 176.702 194.879 183.185 -25.1284 183.186 -18.8851 GPRESSURE: 4384000 -162.165 121.99 35.979 201.734 169.766 141.559 -12.4702 219.373 42.8587 PRESSAVG: 4384000 -14.965 4.5059 -4.74963 4.50591 4.34426 20.5987 -4.74963 20.5987 11.8912 GPRESSAVG: 4384000 -14.9094 4.49002 -4.26674 4.48552 4.12616 20.1679 -5.51699 20.1617 11.9712 TIMING: 4384000 CPU: 11479.9, 0.00257322/step Wall: 11479.9, 0.00257322/step, 4.01422 hours remaining, 205.996094 MB of memory in use. ENERGY: 4384000 631.0115 1892.7870 1860.7943 103.7823 -213141.7725 18207.6363 0.0000 0.0000 34733.5666 -155712.1946 300.6912 -190445.7611 -155620.3716 298.9013 -18.4906 16.8199 563271.1895 0.4235 0.3960 LDB: ============= START OF LOAD BALANCING ============== 11483.9 LDB: ============== END OF LOAD BALANCING =============== 11483.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11483.9 LDB: ============= START OF LOAD BALANCING ============== 11484.2 LDB: Largest compute 5786 load 0.023807 is 19.9% of average load 0.119617 LDB: Average compute 0.001363 is 1.1% of average load 0.119617 LDB: TIME 11484.2 LOAD: AVG 0.119617 MAX 0.168399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.793 MB LDB: TIME 11484.2 LOAD: AVG 0.119617 MAX 0.168399 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.996 MB LDB: TIME 11484.2 LOAD: AVG 0.119617 MAX 0.168399 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11484.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11484.2 PRESSURE: 4385000 -97.752 206.139 -76.1088 206.139 -242.073 -20.8679 -76.1104 -20.8672 -16.0568 GPRESSURE: 4385000 -90.3476 288.37 -87.8601 180.171 -179.28 -7.56432 -107.826 49.6416 6.84218 PRESSAVG: 4385000 -5.56605 32.114 -11.5905 32.114 -28.3951 27.5934 -11.5905 27.5934 14.8512 GPRESSAVG: 4385000 -5.49249 32.6263 -11.2913 31.751 -28.1819 27.9037 -11.4836 27.9154 14.6569 TIMING: 4385000 CPU: 11482.5, 0.00258403/step Wall: 11482.5, 0.00258403/step, 4.03037 hours remaining, 206.535156 MB of memory in use. ENERGY: 4385000 665.6901 1872.7017 1827.4624 114.8784 -213275.9326 18254.0752 0.0000 0.0000 34705.4889 -155835.6360 300.4481 -190541.1249 -155739.5694 298.6916 -118.6272 -87.5950 564225.8825 -6.3700 -6.3392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4385000 WRITING COORDINATES TO RESTART FILE AT STEP 4385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4386000 46.3393 -48.2778 19.0642 -48.278 -228.321 154.77 19.0644 154.771 25.662 GPRESSURE: 4386000 8.99831 -30.4922 -33.7688 4.09801 -186.612 90.0294 50.2992 79.2331 106.962 PRESSAVG: 4386000 -2.71446 17.2661 5.74012 17.2661 -46.0584 -9.75161 5.74014 -9.75162 24.9016 GPRESSAVG: 4386000 -2.71331 17.4017 5.54207 17.3999 -45.8981 -9.79942 6.01437 -9.5175 24.8077 TIMING: 4386000 CPU: 11485.7, 0.00326534/step Wall: 11485.7, 0.00326534/step, 5.09211 hours remaining, 206.644531 MB of memory in use. ENERGY: 4386000 646.0419 1919.1585 1861.6432 106.3731 -213280.5606 18219.1044 0.0000 0.0000 34543.4876 -155984.7520 299.0456 -190528.2397 -155897.5161 298.7142 -52.1064 -23.5507 563123.4074 -7.9571 -7.9346 PRESSURE: 4387000 19.3312 -48.528 -164.448 -48.5285 -63.4608 -211.963 -164.449 -211.962 241.336 GPRESSURE: 4387000 95.5175 -64.5626 -241.143 -58.8246 -61.9618 -215.072 -119.64 -177.291 261.73 PRESSAVG: 4387000 10.2066 1.69559 -3.08298 1.69561 -10.9387 -6.53603 -3.083 -6.53603 -8.36763 GPRESSAVG: 4387000 10.3682 1.50515 -3.02074 1.42377 -11.3046 -6.59877 -3.52753 -6.50257 -8.25709 TIMING: 4387000 CPU: 11488.3, 0.00257163/step Wall: 11488.3, 0.00257163/step, 4.00959 hours remaining, 206.644531 MB of memory in use. ENERGY: 4387000 600.7488 1909.4694 1849.2721 113.4850 -213468.3102 18236.8214 0.0000 0.0000 34699.3698 -156059.1438 300.3951 -190758.5136 -155960.7667 298.4343 65.7354 98.4284 561731.6843 -3.0333 -3.0645 PRESSURE: 4388000 -69.0025 64.3084 -200.717 64.309 -133.175 -40.1415 -200.717 -40.1423 -216.482 GPRESSURE: 4388000 -33.83 12.9262 -216.882 47.3322 -112.477 -16.3343 -229.641 -54.7819 -162.505 PRESSAVG: 4388000 11.18 16.6983 5.18738 16.6983 10.9638 -9.04775 5.18738 -9.0478 -18.4411 GPRESSAVG: 4388000 11.3955 16.6588 4.87568 17.2394 10.6714 -8.72165 5.5704 -9.38122 -18.5279 TIMING: 4388000 CPU: 11490.9, 0.00256973/step Wall: 11490.9, 0.00256973/step, 4.00593 hours remaining, 206.644531 MB of memory in use. ENERGY: 4388000 677.6661 1903.5443 1854.9390 110.7770 -212736.5563 17836.1530 0.0000 0.0000 34518.7091 -155834.7680 298.8311 -190353.4770 -155731.7934 298.9393 -139.5531 -102.9373 560607.1520 1.2343 1.1797 LDB: ============= START OF LOAD BALANCING ============== 11494.9 LDB: ============== END OF LOAD BALANCING =============== 11494.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11494.9 LDB: ============= START OF LOAD BALANCING ============== 11495.2 LDB: Largest compute 5786 load 0.024611 is 20.6% of average load 0.119623 LDB: Average compute 0.001360 is 1.1% of average load 0.119623 LDB: TIME 11495.2 LOAD: AVG 0.119623 MAX 0.169634 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.711 MB LDB: TIME 11495.2 LOAD: AVG 0.119623 MAX 0.169634 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.711 MB LDB: TIME 11495.2 LOAD: AVG 0.119623 MAX 0.169634 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.711 MB LDB: ============== END OF LOAD BALANCING =============== 11495.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11495.2 PRESSURE: 4389000 -167.809 8.73805 53.2575 8.7381 -79.0949 84.6942 53.2577 84.6941 -138.115 GPRESSURE: 4389000 -139.701 -7.21014 -91.4989 -71.3174 -66.9972 115.34 95.424 63.2133 -96.1624 PRESSAVG: 4389000 32.1113 -7.21389 4.64429 -7.21389 -2.10101 8.2457 4.64432 8.24567 -13.6801 GPRESSAVG: 4389000 31.9034 -7.21503 4.66598 -7.39743 -1.94601 8.31386 4.80763 8.57307 -13.4875 TIMING: 4389000 CPU: 11493.5, 0.00258613/step Wall: 11493.5, 0.00258613/step, 4.03078 hours remaining, 206.503906 MB of memory in use. ENERGY: 4389000 628.8559 1886.4563 1820.1624 100.9767 -212964.9069 18022.3726 0.0000 0.0000 34462.2383 -156043.8446 298.3422 -190506.0830 -155945.4221 299.2366 -128.3396 -100.9537 561188.7740 5.4434 5.4900 PRESSURE: 4390000 30.0837 9.1337 210.831 9.13406 -328.783 -82.5579 210.831 -82.5585 -188.763 GPRESSURE: 4390000 8.73836 -9.40702 323.96 87.1177 -278.893 -245.164 159.009 -31.1124 -104.498 PRESSAVG: 4390000 -19.3638 -5.96336 -7.9618 -5.96334 19.3786 27.5353 -7.9618 27.5353 2.00047 GPRESSAVG: 4390000 -19.6016 -5.90508 -7.66033 -5.55873 19.5038 27.1342 -8.47717 27.6833 1.80611 TIMING: 4390000 CPU: 11496, 0.00257331/step Wall: 11496, 0.00257331/step, 4.01008 hours remaining, 206.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4390000 673.3638 1883.5290 1823.0397 93.2613 -212965.4741 17952.7160 0.0000 0.0000 34564.0610 -155975.5032 299.2237 -190539.5642 -155879.9361 299.0928 -162.4873 -124.8840 561991.5930 0.6718 0.5694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4390000 WRITING COORDINATES TO RESTART FILE AT STEP 4390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4391000 -13.6529 8.46628 -238.981 8.46589 264.244 -114.663 -238.982 -114.663 -17.7482 GPRESSURE: 4391000 77.0869 2.94807 -287.831 1.56745 235.962 -143.753 -292.595 -185.032 27.1092 PRESSAVG: 4391000 -1.84911 -14.8003 -7.52914 -14.8003 -5.07122 -30.4203 -7.52906 -30.4202 -7.64776 GPRESSAVG: 4391000 -1.65201 -15.2399 -7.25212 -15.0947 -5.18585 -30.134 -7.27844 -30.5451 -7.64853 TIMING: 4391000 CPU: 11498.7, 0.00261384/step Wall: 11498.7, 0.00261384/step, 4.07251 hours remaining, 206.902344 MB of memory in use. ENERGY: 4391000 636.5733 1925.2539 1818.2054 101.3034 -213698.9031 18537.4718 0.0000 0.0000 34469.7675 -156210.3278 298.4074 -190680.0953 -156109.5747 298.0336 77.6142 113.3862 562829.0140 -4.8560 -4.8288 PRESSURE: 4392000 -119.153 45.9051 4.81599 45.9049 -97.7472 -96.4846 4.81544 -96.4832 204.955 GPRESSURE: 4392000 -61.0594 88.8884 -11.9517 68.9446 -67.3237 -10.227 11.2747 -68.233 232.108 PRESSAVG: 4392000 -17.961 -4.88996 19.5782 -4.88994 -37.9263 14.5765 19.5782 14.5765 45.6388 GPRESSAVG: 4392000 -17.7558 -4.34708 18.8176 -4.99455 -37.88 14.9116 19.7747 14.7783 45.4976 TIMING: 4392000 CPU: 11501.2, 0.00257031/step Wall: 11501.2, 0.00257031/step, 4.00397 hours remaining, 206.902344 MB of memory in use. ENERGY: 4392000 610.2616 1881.2928 1858.8840 107.1283 -213247.5388 18296.1928 0.0000 0.0000 34222.9022 -156270.8770 296.2703 -190493.7792 -156173.4913 298.3807 -3.9816 34.5750 561405.8060 -3.4162 -3.3794 LDB: ============= START OF LOAD BALANCING ============== 11505.2 LDB: ============== END OF LOAD BALANCING =============== 11505.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11505.2 LDB: ============= START OF LOAD BALANCING ============== 11505.5 LDB: Largest compute 5786 load 0.026095 is 21.8% of average load 0.119649 LDB: Average compute 0.001361 is 1.1% of average load 0.119649 LDB: TIME 11505.5 LOAD: AVG 0.119649 MAX 0.165439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.98 MB LDB: TIME 11505.5 LOAD: AVG 0.119649 MAX 0.165439 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.98 MB LDB: TIME 11505.5 LOAD: AVG 0.119649 MAX 0.165439 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11505.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11505.5 PRESSURE: 4393000 47.7905 -200.496 49.125 -200.496 200.485 -54.2374 49.1253 -54.2376 -243.11 GPRESSURE: 4393000 144.047 -134.09 43.473 -229.796 225.847 -37.6409 41.0451 -86.6872 -265.328 PRESSAVG: 4393000 37.9033 -6.93369 -14.0073 -6.93367 -20.6884 -6.86296 -14.0073 -6.86299 -1.00911 GPRESSAVG: 4393000 37.6547 -7.02812 -13.6318 -6.89959 -20.4978 -7.05874 -14.2858 -7.31973 -1.08321 TIMING: 4393000 CPU: 11503.8, 0.00258397/step Wall: 11503.8, 0.00258397/step, 4.02453 hours remaining, 205.843750 MB of memory in use. ENERGY: 4393000 633.8619 1868.1220 1855.2812 99.6004 -213598.3765 18446.7241 0.0000 0.0000 34442.9934 -156251.7936 298.1756 -190694.7870 -156152.3487 297.4565 1.7217 34.8554 562597.6828 5.4019 5.3579 PRESSURE: 4394000 -190.437 -17.843 -55.0171 -17.8442 -57.2905 -149.664 -55.0184 -149.666 -31.5946 GPRESSURE: 4394000 -181.651 11.3797 -45.4081 -125.656 -53.5982 -147.622 -27.1117 -167.504 58.8186 PRESSAVG: 4394000 -18.3383 -7.98195 19.4098 -7.98196 -26.3671 0.886316 19.4098 0.886286 23.7683 GPRESSAVG: 4394000 -18.1871 -7.86684 19.7141 -8.37497 -26.7331 0.914689 19.5331 0.640026 24.0555 TIMING: 4394000 CPU: 11506.4, 0.00256571/step Wall: 11506.4, 0.00256571/step, 3.99538 hours remaining, 205.910156 MB of memory in use. ENERGY: 4394000 673.6386 1885.9421 1853.4186 116.6692 -213195.6784 18086.6134 0.0000 0.0000 34385.9962 -156193.4004 297.6822 -190579.3966 -156099.2469 297.6185 -93.1072 -58.8103 560578.1552 -6.9790 -6.9549 PRESSURE: 4395000 -261.286 114.354 -92.2826 114.354 -31.4117 -74.5587 -92.2825 -74.5594 -44.7536 GPRESSURE: 4395000 -204.596 -10.7661 -178.02 208.838 -5.10124 -39.8393 -77.1237 -3.5401 -26.133 PRESSAVG: 4395000 13.5128 25.5706 -18.1483 25.5706 -13.4454 3.49126 -18.1483 3.49121 -4.01832 GPRESSAVG: 4395000 13.5843 25.4034 -18.5547 25.4204 -13.0931 3.20459 -18.376 4.03787 -4.44821 TIMING: 4395000 CPU: 11508.9, 0.00257013/step Wall: 11508.9, 0.00257013/step, 4.00155 hours remaining, 205.910156 MB of memory in use. ENERGY: 4395000 609.5447 1853.4653 1849.6262 116.5367 -213080.6783 17977.3757 0.0000 0.0000 34317.7150 -156356.4147 297.0911 -190674.1297 -156252.4965 297.2213 -112.4838 -78.6100 560667.9761 -1.3170 -1.3190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4395000 WRITING COORDINATES TO RESTART FILE AT STEP 4395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4396000 -151.988 -47.4622 56.5548 -47.462 346.372 145.545 56.5545 145.546 -100.968 GPRESSURE: 4396000 -72.4754 -41.8663 -20.7169 -80.7768 339.207 137.921 129.959 137.476 -80.9236 PRESSAVG: 4396000 -30.7362 -18.6647 10.8814 -18.6648 39.5242 -4.37375 10.8814 -4.37375 -1.52811 GPRESSAVG: 4396000 -30.744 -18.31 11.0673 -18.7378 39.0914 -4.21432 11.3495 -4.58983 -1.0192 TIMING: 4396000 CPU: 11512.2, 0.00321776/step Wall: 11512.2, 0.00321776/step, 5.00898 hours remaining, 205.910156 MB of memory in use. ENERGY: 4396000 653.6046 1856.4406 1834.5337 95.4068 -213240.1220 18287.2249 0.0000 0.0000 34456.1620 -156056.7494 298.2896 -190512.9114 -155967.9182 298.2754 31.1383 61.9361 561037.3671 2.4200 2.4427 LDB: ============= START OF LOAD BALANCING ============== 11516.2 LDB: ============== END OF LOAD BALANCING =============== 11516.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11516.2 LDB: ============= START OF LOAD BALANCING ============== 11516.4 LDB: Largest compute 5786 load 0.025831 is 21.6% of average load 0.119577 LDB: Average compute 0.001367 is 1.1% of average load 0.119577 LDB: TIME 11516.4 LOAD: AVG 0.119577 MAX 0.164297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.719 MB LDB: TIME 11516.4 LOAD: AVG 0.119577 MAX 0.164297 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.719 MB LDB: TIME 11516.4 LOAD: AVG 0.119577 MAX 0.164297 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11516.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11516.5 PRESSURE: 4397000 -177.955 95.2766 121.001 95.2757 66.9908 6.9258 121.001 6.92712 0.216949 GPRESSURE: 4397000 -156.196 92.8078 115.407 88.2987 84.6805 -9.60859 174.217 7.05174 68.0565 PRESSAVG: 4397000 9.17583 17.9969 14.3922 17.9968 -12.5063 -1.66819 14.3922 -1.66821 15.1583 GPRESSAVG: 4397000 9.1278 17.4965 14.3443 18.7501 -12.0545 -1.59517 14.5252 -1.68308 15.0757 TIMING: 4397000 CPU: 11514.7, 0.0025838/step Wall: 11514.7, 0.0025838/step, 4.0214 hours remaining, 205.519531 MB of memory in use. ENERGY: 4397000 624.1752 1937.4497 1844.7496 111.5581 -212742.4755 18075.4508 0.0000 0.0000 34425.1538 -155723.9382 298.0212 -190149.0920 -155633.1427 299.1414 -36.9157 -1.1531 562420.7130 3.9426 4.0497 PRESSURE: 4398000 142.088 -174.318 125.002 -174.319 -111.037 -41.9793 125.001 -41.9797 -34.4478 GPRESSURE: 4398000 213.268 -118.691 125.124 -97.9558 -153.247 -6.73584 166.905 22.9181 16.7398 PRESSAVG: 4398000 -7.52231 0.332247 10.8112 0.332233 5.55326 8.28823 10.8112 8.28828 27.0302 GPRESSAVG: 4398000 -7.68178 0.628208 10.8637 -0.152939 5.69083 7.81604 10.6865 8.18134 27.1089 TIMING: 4398000 CPU: 11517.3, 0.00256774/step Wall: 11517.3, 0.00256774/step, 3.99569 hours remaining, 205.781250 MB of memory in use. ENERGY: 4398000 655.1938 1894.0721 1850.8354 98.0012 -212912.5014 18123.0267 0.0000 0.0000 34750.3148 -155541.0573 300.8361 -190291.3721 -155443.9388 299.5391 -1.1322 25.5868 562157.5743 8.3537 8.3726 PRESSURE: 4399000 -220.875 69.4075 3.81179 69.4082 -197.716 -17.0692 3.81175 -17.0689 -15.1331 GPRESSURE: 4399000 -224.543 84.3751 -52.0224 76.2526 -167.282 1.23662 -58.1101 -49.1077 62.6575 PRESSAVG: 4399000 -16.0826 -4.40237 -1.97708 -4.40233 42.0822 -16.0698 -1.97705 -16.0698 -31.4856 GPRESSAVG: 4399000 -16.0545 -4.90964 -2.34122 -4.03636 42.0277 -16.0419 -1.85173 -16.1979 -31.1707 TIMING: 4399000 CPU: 11519.9, 0.00256974/step Wall: 11519.9, 0.00256974/step, 3.99808 hours remaining, 205.890625 MB of memory in use. ENERGY: 4399000 612.7084 1896.5101 1849.0872 116.1890 -212817.8783 18039.3545 0.0000 0.0000 34491.8575 -155812.1715 298.5987 -190304.0290 -155718.2440 299.7045 -144.5746 -109.7226 563879.5557 -1.8287 -1.7325 PRESSURE: 4400000 132.299 69.4461 -10.7562 69.4461 -108.76 -12.8152 -10.7561 -12.8146 68.811 GPRESSURE: 4400000 138.361 69.7341 54.9043 43.7922 -13.2419 -10.5476 -81.6875 -20.0429 58.579 PRESSAVG: 4400000 7.52453 31.3785 -38.6531 31.3785 4.64114 -4.11198 -38.6531 -4.11194 2.83415 GPRESSAVG: 4400000 7.80483 31.899 -38.1987 31.0545 4.49397 -4.0007 -38.7747 -4.29424 2.87486 TIMING: 4400000 CPU: 11522.4, 0.00256758/step Wall: 11522.4, 0.00256758/step, 3.99401 hours remaining, 205.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4400000 669.1088 1894.3437 1814.6131 109.3089 -212770.5351 18068.6689 0.0000 0.0000 34439.4927 -155774.9990 298.1453 -190214.4917 -155686.2296 298.8993 30.7833 61.2329 560355.2929 4.9999 5.0579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4400000 WRITING COORDINATES TO RESTART FILE AT STEP 4400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11526.6 LDB: ============== END OF LOAD BALANCING =============== 11526.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11526.6 LDB: ============= START OF LOAD BALANCING ============== 11526.9 LDB: Largest compute 5786 load 0.025804 is 21.6% of average load 0.119645 LDB: Average compute 0.001361 is 1.1% of average load 0.119645 LDB: TIME 11526.9 LOAD: AVG 0.119645 MAX 0.162914 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.531 MB LDB: TIME 11526.9 LOAD: AVG 0.119645 MAX 0.162914 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.664 MB LDB: TIME 11526.9 LOAD: AVG 0.119645 MAX 0.162914 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.664 MB LDB: ============== END OF LOAD BALANCING =============== 11526.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11526.9 PRESSURE: 4401000 -37.7465 108.462 -104.338 108.462 83.8963 112.53 -104.339 112.529 179.088 GPRESSURE: 4401000 52.0465 71.455 -13.4025 70.7678 70.1794 212.426 -159.775 65.2196 208.315 PRESSAVG: 4401000 -24.3324 6.3793 -21.1685 6.37926 4.63276 -5.52463 -21.1685 -5.52464 26.0994 GPRESSAVG: 4401000 -24.2231 5.82576 -21.3734 6.28425 4.78919 -5.56614 -20.9178 -5.15915 25.9537 TIMING: 4401000 CPU: 11525.2, 0.00270864/step Wall: 11525.2, 0.00270864/step, 4.21269 hours remaining, 206.824219 MB of memory in use. ENERGY: 4401000 663.5559 1851.5149 1837.5026 106.1952 -213304.7055 18393.2816 0.0000 0.0000 34582.4897 -155870.1656 299.3833 -190452.6553 -155766.4201 299.1620 75.0792 110.1804 560410.8938 2.1333 2.1733 PRESSURE: 4402000 -50.8725 -8.83221 -96.2204 -8.83212 5.75616 36.3913 -96.2192 36.391 19.7871 GPRESSURE: 4402000 -68.3322 -83.1493 -87.4105 20.8199 53.6171 -23.1604 -101.542 55.6479 74.55 PRESSAVG: 4402000 42.5555 -23.5587 6.80115 -23.5587 -2.53473 12.0322 6.80114 12.0322 -28.6979 GPRESSAVG: 4402000 42.2948 -23.1074 6.84087 -23.8683 -2.64068 12.4184 6.9883 11.7832 -28.4462 TIMING: 4402000 CPU: 11527.7, 0.00256205/step Wall: 11527.7, 0.00256205/step, 3.98398 hours remaining, 206.894531 MB of memory in use. ENERGY: 4402000 640.0745 1908.6245 1833.2214 111.3098 -212918.8898 18161.1797 0.0000 0.0000 34498.7390 -155765.7409 298.6582 -190264.4800 -155669.8529 299.0173 -8.4431 19.9450 562126.1532 3.7743 3.7360 PRESSURE: 4403000 -213.234 104.337 -81.034 104.338 -129.452 -28.8361 -81.0338 -28.8372 -176.883 GPRESSURE: 4403000 -177.015 67.3842 -99.7389 108.919 -146.221 -90.7344 -18.5949 -32.4309 -102.26 PRESSAVG: 4403000 28.4237 8.01111 -11.7354 8.01115 -46.4868 -23.3416 -11.7354 -23.3416 14.0225 GPRESSAVG: 4403000 28.6966 7.66491 -11.3766 8.40533 -46.7676 -23.6772 -12.2174 -22.8746 14.0211 TIMING: 4403000 CPU: 11530.3, 0.00257417/step Wall: 11530.3, 0.00257417/step, 4.00211 hours remaining, 206.894531 MB of memory in use. ENERGY: 4403000 642.1697 1913.5856 1859.4299 105.9041 -212550.8766 17788.5906 0.0000 0.0000 34373.2901 -155867.9065 297.5722 -190241.1966 -155774.8467 298.6347 -173.1898 -141.8321 562491.8408 -1.3469 -1.3500 PRESSURE: 4404000 194.113 21.4393 -50.4461 21.4385 92.6665 66.2241 -50.4462 66.2237 336.836 GPRESSURE: 4404000 189.62 -0.467017 -26.2816 37.2249 207.939 37.4048 -69.5096 120.032 334.262 PRESSAVG: 4404000 31.2841 -5.97629 -8.44435 -5.97625 -43.0057 20.5519 -8.44434 20.5519 17.8429 GPRESSAVG: 4404000 31.1167 -5.87747 -8.68251 -6.26656 -42.7795 20.1112 -8.40146 20.7281 17.6108 TIMING: 4404000 CPU: 11532.9, 0.00257381/step Wall: 11532.9, 0.00257381/step, 4.00084 hours remaining, 206.894531 MB of memory in use. ENERGY: 4404000 625.2000 1922.7123 1870.7594 116.5081 -213195.0306 18429.8721 0.0000 0.0000 34374.2708 -155855.7080 297.5807 -190229.9787 -155757.9519 298.9112 207.8716 243.9403 561168.5955 2.0404 1.9827 LDB: ============= START OF LOAD BALANCING ============== 11536.9 LDB: ============== END OF LOAD BALANCING =============== 11536.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11536.9 LDB: ============= START OF LOAD BALANCING ============== 11537.1 LDB: Largest compute 5786 load 0.024568 is 20.5% of average load 0.119566 LDB: Average compute 0.001354 is 1.1% of average load 0.119566 LDB: TIME 11537.2 LOAD: AVG 0.119566 MAX 0.163206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 11537.2 LOAD: AVG 0.119566 MAX 0.163206 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: TIME 11537.2 LOAD: AVG 0.119566 MAX 0.163206 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: ============== END OF LOAD BALANCING =============== 11537.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11537.2 PRESSURE: 4405000 -88.0787 -24.7112 170.863 -24.7115 -64.3187 54.0387 170.862 54.0383 68.2694 GPRESSURE: 4405000 -61.8523 5.62309 53.5816 -26.2718 -46.0258 52.1987 235.194 21.4606 119.674 PRESSAVG: 4405000 10.2369 3.25423 -0.665347 3.25421 -25.9941 26.4172 -0.665355 26.4172 21.3027 GPRESSAVG: 4405000 10.4408 3.04345 -0.0502718 3.12725 -26.453 26.8686 -1.47304 25.745 21.3888 TIMING: 4405000 CPU: 11535.5, 0.00258645/step Wall: 11535.5, 0.00258645/step, 4.01978 hours remaining, 208.531250 MB of memory in use. ENERGY: 4405000 633.8413 1942.1145 1858.9619 111.1246 -212765.2996 18187.4510 0.0000 0.0000 34643.0548 -155388.7516 299.9076 -190031.8064 -155296.6108 299.5644 -28.0427 3.9318 564128.8862 1.8485 1.7922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4405000 WRITING COORDINATES TO RESTART FILE AT STEP 4405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4406000 -171.125 2.36245 52.028 2.3612 -234.759 -10.63 52.0268 -10.6319 -161.399 GPRESSURE: 4406000 -177.555 57.7108 142.327 -38.9547 -158.809 -38.7197 -7.31415 1.44002 -121.381 PRESSAVG: 4406000 -31.951 9.5952 45.5498 9.59516 13.9502 -16.0354 45.5498 -16.0355 30.4903 GPRESSAVG: 4406000 -32.1074 9.5806 45.0137 9.71202 14.0366 -16.6076 46.2815 -16.3573 30.3317 TIMING: 4406000 CPU: 11538.1, 0.00265603/step Wall: 11538.1, 0.00265603/step, 4.12717 hours remaining, 208.671875 MB of memory in use. ENERGY: 4406000 656.3105 1882.1487 1850.1457 115.0309 -212768.3992 17985.9946 0.0000 0.0000 34725.4023 -155553.3664 300.6205 -190278.7687 -155459.3897 299.6175 -189.0944 -152.5817 562279.9770 4.1632 4.0870 PRESSURE: 4407000 153.53 -174.185 69.4084 -174.185 -133.952 9.36775 69.4082 9.36749 -74.9134 GPRESSURE: 4407000 168.28 -121.976 101.139 -230.623 -98.8612 11.8059 81.2116 77.5857 -28.3488 PRESSAVG: 4407000 -11.5184 -15.1286 -26.7121 -15.1285 38.8681 -14.4754 -26.7121 -14.4753 -24.5845 GPRESSAVG: 4407000 -11.3617 -15.191 -26.953 -14.978 38.8598 -14.5229 -26.9267 -13.6899 -24.8917 TIMING: 4407000 CPU: 11540.7, 0.00256752/step Wall: 11540.7, 0.00256752/step, 3.98893 hours remaining, 208.671875 MB of memory in use. ENERGY: 4407000 611.3831 1872.9115 1851.2962 117.2600 -212746.3949 18110.1021 0.0000 0.0000 34616.5077 -155566.9343 299.6778 -190183.4420 -155468.6525 299.7624 -18.4453 13.6902 561812.1331 0.9217 0.8688 PRESSURE: 4408000 -54.0191 91.7631 -61.5968 91.763 -256.245 41.2942 -61.596 41.2939 -179.144 GPRESSURE: 4408000 -26.9596 190.786 -57.3326 55.203 -231.107 71.5808 -74.4267 -8.40721 -129.264 PRESSAVG: 4408000 0.998684 10.8126 11.4574 10.8126 -11.3127 11.5938 11.4574 11.5938 5.94308 GPRESSAVG: 4408000 0.578885 10.9544 11.8065 10.8605 -11.5788 11.683 11.4436 11.3498 6.22779 TIMING: 4408000 CPU: 11543.3, 0.00257318/step Wall: 11543.3, 0.00257318/step, 3.99701 hours remaining, 208.671875 MB of memory in use. ENERGY: 4408000 587.7397 1878.4185 1821.0721 103.4380 -212743.7765 17910.4333 0.0000 0.0000 34659.7990 -155782.8760 300.0525 -190442.6750 -155686.9158 299.6588 -163.1361 -129.1100 561930.4920 -1.4570 -1.5907 LDB: ============= START OF LOAD BALANCING ============== 11547.3 LDB: ============== END OF LOAD BALANCING =============== 11547.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11547.3 LDB: ============= START OF LOAD BALANCING ============== 11547.5 LDB: Largest compute 5797 load 0.023812 is 19.9% of average load 0.119565 LDB: Average compute 0.001351 is 1.1% of average load 0.119565 LDB: TIME 11547.5 LOAD: AVG 0.119565 MAX 0.163913 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.688 MB LDB: TIME 11547.5 LOAD: AVG 0.119565 MAX 0.163913 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.688 MB LDB: TIME 11547.5 LOAD: AVG 0.119565 MAX 0.163913 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11547.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11547.5 PRESSURE: 4409000 186.481 -130.403 113.758 -130.403 -212.707 14.0427 113.759 14.0431 186.82 GPRESSURE: 4409000 188.638 -150.523 49.2764 -100.545 -205.532 65.3809 78.8398 15.3469 266.853 PRESSAVG: 4409000 -26.3219 37.1529 39.7726 37.1529 31.9826 1.01315 39.7726 1.01314 11.9299 GPRESSAVG: 4409000 -26.354 37.162 39.778 37.2399 31.974 0.825751 39.822 0.279786 11.7152 TIMING: 4409000 CPU: 11545.8, 0.00258009/step Wall: 11545.8, 0.00258009/step, 4.00702 hours remaining, 205.078125 MB of memory in use. ENERGY: 4409000 605.3817 1875.4171 1827.8394 94.2190 -213073.6809 18368.5143 0.0000 0.0000 34649.6711 -155652.6383 299.9649 -190302.3094 -155565.5756 299.0076 53.5312 83.3194 562306.3937 5.8635 5.7784 PRESSURE: 4410000 -115.169 121.814 28.1693 121.812 -117.765 59.28 28.1694 59.2787 -271.84 GPRESSURE: 4410000 -87.2708 55.1731 44.6888 189.356 -77.5761 55.4552 35.261 -51.4474 -237.107 PRESSAVG: 4410000 -8.03929 12.2583 37.0127 12.2582 5.92876 10.7609 37.0127 10.7609 5.80833 GPRESSAVG: 4410000 -8.39006 12.4298 36.9802 11.9806 5.91656 10.7963 37.3593 11.2124 6.11517 TIMING: 4410000 CPU: 11548.4, 0.00256828/step Wall: 11548.4, 0.00256828/step, 3.98798 hours remaining, 205.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4410000 626.5207 1862.4139 1831.3914 110.9826 -212060.9920 17978.8336 0.0000 0.0000 34371.4823 -155279.3675 297.5566 -189650.8498 -155180.6511 299.5472 -168.2580 -133.9847 565984.0192 1.2326 1.2139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4410000 WRITING COORDINATES TO RESTART FILE AT STEP 4410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4411000 -98.3685 -100.095 115.687 -100.096 -296.077 -17.4729 115.687 -17.4732 120.979 GPRESSURE: 4411000 -29.1978 -153.352 97.1829 -39.2193 -247.565 1.13586 170.024 14.7913 84.2389 PRESSAVG: 4411000 51.9474 27.8826 -26.0743 27.8826 -2.80149 3.08733 -26.0743 3.08728 -36.6494 GPRESSAVG: 4411000 52.2689 27.7412 -25.8523 27.9912 -2.58344 3.36039 -26.2319 3.03303 -37.1316 TIMING: 4411000 CPU: 11552.1, 0.0037173/step Wall: 11552.1, 0.00371731/step, 5.77112 hours remaining, 205.203125 MB of memory in use. ENERGY: 4411000 637.0515 1904.9733 1834.0738 116.1662 -212906.8976 18180.6370 0.0000 0.0000 34569.4416 -155664.5542 299.2703 -190233.9958 -155569.2032 300.0225 -91.1553 -64.1745 562738.5461 4.1655 4.1846 PRESSURE: 4412000 339.318 -29.3585 6.71138 -29.3594 338.262 138.946 6.71097 138.944 -223.792 GPRESSURE: 4412000 362.115 -11.3912 -44.5977 -30.9851 328.856 122.921 -20.4582 171.065 -124.625 PRESSAVG: 4412000 -16.3969 6.30243 -13.0568 6.30245 -5.2649 -26.1018 -13.0568 -26.1018 28.233 GPRESSAVG: 4412000 -16.6908 6.39432 -13.145 6.37019 -5.44816 -26.0673 -13.5634 -26.2159 28.6103 TIMING: 4412000 CPU: 11554.7, 0.00256851/step Wall: 11554.7, 0.00256851/step, 3.98689 hours remaining, 205.203125 MB of memory in use. ENERGY: 4412000 590.4253 1920.5133 1831.9324 107.2807 -213042.7392 18303.3630 0.0000 0.0000 34557.1628 -155732.0618 299.1640 -190289.2246 -155643.7949 299.0723 151.2624 188.7820 561531.5539 2.1904 2.1571 LDB: ============= START OF LOAD BALANCING ============== 11558.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11558.7 LDB: =============== DONE WITH MIGRATION ================ 11558.7 LDB: ============= START OF LOAD BALANCING ============== 11559 LDB: Largest compute 5797 load 0.023203 is 19.4% of average load 0.119626 LDB: Average compute 0.001356 is 1.1% of average load 0.119626 LDB: TIME 11559 LOAD: AVG 0.119626 MAX 0.163735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.301 MB LDB: TIME 11559 LOAD: AVG 0.119626 MAX 0.163735 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: TIME 11559 LOAD: AVG 0.119626 MAX 0.163735 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: ============== END OF LOAD BALANCING =============== 11559 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11559 PRESSURE: 4413000 191.803 -99.5543 106.148 -99.5543 58.146 42.713 106.148 42.7139 -117.248 GPRESSURE: 4413000 241.908 -124.43 83.0144 -43.7334 38.1333 56.5598 64.1799 118.705 -53.6007 PRESSAVG: 4413000 34.297 15.4386 11.5858 15.4385 -32.1623 26.4081 11.5858 26.4081 9.06969 GPRESSAVG: 4413000 34.4372 14.9988 11.5349 15.9706 -31.7984 26.7708 11.7634 26.7194 8.52832 TIMING: 4413000 CPU: 11557.3, 0.00258604/step Wall: 11557.3, 0.00258604/step, 4.01339 hours remaining, 208.273438 MB of memory in use. ENERGY: 4413000 640.3722 1923.5646 1840.5583 108.7887 -212408.8685 18036.8932 0.0000 0.0000 34453.7415 -155404.9500 298.2687 -189858.6915 -155310.4631 299.9415 44.2335 75.4802 562230.4225 3.7348 3.7224 PRESSURE: 4414000 57.5432 57.6135 -72.8042 57.6124 138.584 182.183 -72.8036 182.183 76.3941 GPRESSURE: 4414000 93.3736 192.286 -47.3088 30.789 195.578 208.368 -35.7806 153.743 72.3639 PRESSAVG: 4414000 49.918 3.12141 16.1856 3.12138 -1.59498 19.7488 16.1856 19.7488 -24.9481 GPRESSAVG: 4414000 49.8462 2.82304 16.1827 2.85528 -1.87359 19.2606 16.0923 19.8488 -24.7744 TIMING: 4414000 CPU: 11559.8, 0.00256841/step Wall: 11559.8, 0.00256841/step, 3.98531 hours remaining, 208.476562 MB of memory in use. ENERGY: 4414000 656.5086 1831.1859 1810.0742 96.9317 -212760.7454 18300.4345 0.0000 0.0000 34852.9472 -155212.6634 301.7246 -190065.6106 -155117.1181 300.8042 90.8405 120.4386 562720.4528 7.7917 7.7327 PRESSURE: 4415000 29.3611 -24.579 -104.804 -24.579 4.09542 30.6272 -104.804 30.628 92.5459 GPRESSURE: 4415000 61.527 18.1158 -87.2954 40.676 71.3892 -14.5939 -36.5709 54.0006 115.471 PRESSAVG: 4415000 3.96696 -33.1762 18.9099 -33.1762 18.5874 11.1522 18.9099 11.1522 -19.6655 GPRESSAVG: 4415000 3.75671 -32.7691 18.6497 -33.2111 18.7897 11.103 18.9335 11.0488 -19.7177 TIMING: 4415000 CPU: 11562.4, 0.00256769/step Wall: 11562.4, 0.00256769/step, 3.98349 hours remaining, 208.476562 MB of memory in use. ENERGY: 4415000 627.0531 1882.1854 1836.3137 107.0999 -212990.3603 18341.7236 0.0000 0.0000 34591.6648 -155604.3195 299.4627 -190195.9844 -155517.5552 300.4416 42.0008 82.7957 561953.0871 0.9630 0.9429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4415000 WRITING COORDINATES TO RESTART FILE AT STEP 4415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4416000 175.172 -101.488 -119.406 -101.488 24.1989 82.8943 -119.406 82.8937 -46.298 GPRESSURE: 4416000 266.09 -69.6419 -134.233 -105.956 -9.10503 166.882 -140.009 49.4203 -12.3205 PRESSAVG: 4416000 -5.16564 4.73922 -8.08699 4.73919 6.35785 -3.35768 -8.08697 -3.35767 -9.20557 GPRESSAVG: 4416000 -5.05276 4.84636 -8.36546 4.52229 5.89357 -3.13647 -7.42515 -3.45036 -8.98323 TIMING: 4416000 CPU: 11565, 0.00263154/step Wall: 11565, 0.00263154/step, 4.08181 hours remaining, 208.476562 MB of memory in use. ENERGY: 4416000 633.8074 1859.7919 1824.0830 102.0909 -212681.6761 18104.6567 0.0000 0.0000 34543.9815 -155613.2647 299.0499 -190157.2462 -155511.0444 299.7320 51.0244 81.5547 561832.6153 -2.6711 -2.7141 LDB: ============= START OF LOAD BALANCING ============== 11569.1 LDB: ============== END OF LOAD BALANCING =============== 11569.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11569.1 LDB: ============= START OF LOAD BALANCING ============== 11569.3 LDB: Largest compute 5797 load 0.024028 is 20.1% of average load 0.119706 LDB: Average compute 0.001357 is 1.1% of average load 0.119706 LDB: TIME 11569.3 LOAD: AVG 0.119706 MAX 0.166016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.832 MB LDB: TIME 11569.3 LOAD: AVG 0.119706 MAX 0.166016 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.035 MB LDB: TIME 11569.3 LOAD: AVG 0.119706 MAX 0.166016 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.035 MB LDB: ============== END OF LOAD BALANCING =============== 11569.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11569.3 PRESSURE: 4417000 -185.748 -111.236 -84.7374 -111.237 -413.379 -20.6724 -84.7374 -20.6735 -83.7279 GPRESSURE: 4417000 -181.033 -39.3779 -152.874 -172.384 -325.717 3.90802 -24.0683 33.3231 -74.2934 PRESSAVG: 4417000 11.7838 -20.2658 13.7591 -20.2657 -24.1717 -13.5726 13.7591 -13.5726 21.9968 GPRESSAVG: 4417000 11.4882 -20.1351 14.5262 -20.3915 -23.8483 -13.252 13.4283 -13.6633 22.161 TIMING: 4417000 CPU: 11567.6, 0.00258292/step Wall: 11567.6, 0.00258292/step, 4.00568 hours remaining, 205.480469 MB of memory in use. ENERGY: 4417000 626.5173 1851.4238 1812.5324 102.0409 -212399.8359 17704.3742 0.0000 0.0000 34607.8783 -155695.0691 299.6031 -190302.9474 -155593.1236 299.2389 -227.6183 -193.6814 563294.6039 3.2030 3.2670 PRESSURE: 4418000 173.035 122.379 -123.812 122.379 -119.979 21.0288 -123.814 21.0293 75.4808 GPRESSURE: 4418000 197.193 188.29 -100.303 90.7735 -64.6808 -72.699 -69.2506 -17.0444 116.241 PRESSAVG: 4418000 -12.7327 -17.4634 -28.8719 -17.4633 -7.50578 -7.9977 -28.8719 -7.99771 7.44313 GPRESSAVG: 4418000 -12.5392 -17.7941 -29.3303 -17.2907 -7.59769 -8.11252 -28.8706 -8.03758 7.25 TIMING: 4418000 CPU: 11570.2, 0.00257507/step Wall: 11570.2, 0.00257507/step, 3.99279 hours remaining, 205.480469 MB of memory in use. ENERGY: 4418000 613.5615 1873.9704 1864.6350 109.7997 -212436.3012 18030.0549 0.0000 0.0000 34511.7539 -155432.5259 298.7709 -189944.2797 -155347.9612 299.5461 42.8457 82.9178 561578.1277 -4.2651 -4.2956 PRESSURE: 4419000 -126.931 63.4093 80.855 63.4097 63.7665 73.153 80.8543 73.1533 -370.752 GPRESSURE: 4419000 -144.826 22.5871 30.6526 62.9704 155.329 68.5141 97.2685 33.9066 -343.934 PRESSAVG: 4419000 11.7943 10.0532 -2.74063 10.0532 1.08706 -14.962 -2.74066 -14.962 21.4084 GPRESSAVG: 4419000 11.6986 10.3842 -2.71441 10.4688 1.38381 -15.4871 -2.50323 -14.6925 21.1581 TIMING: 4419000 CPU: 11572.8, 0.00255899/step Wall: 11572.8, 0.00255899/step, 3.96715 hours remaining, 205.480469 MB of memory in use. ENERGY: 4419000 651.6568 1858.8956 1837.7803 112.8365 -212555.4605 17975.1387 0.0000 0.0000 34237.4264 -155881.7260 296.3960 -190119.1525 -155791.6434 298.7481 -144.6390 -111.1436 563659.7080 11.4299 11.4135 PRESSURE: 4420000 49.005 178.376 127.946 178.376 -101.031 52.0152 127.944 52.0151 24.2982 GPRESSURE: 4420000 70.334 190.767 110.506 134.091 -58.2336 51.0022 96.7914 0.753343 51.6639 PRESSAVG: 4420000 -30.0545 13.7072 24.8748 13.7073 10.511 18.8715 24.8747 18.8715 27.5574 GPRESSAVG: 4420000 -29.9326 14.0986 24.5408 13.0555 10.1274 19.2284 24.4307 18.7931 27.891 TIMING: 4420000 CPU: 11575.3, 0.0025674/step Wall: 11575.3, 0.0025674/step, 3.97946 hours remaining, 205.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4420000 606.1408 1957.0932 1837.1275 107.3740 -213009.4196 18118.0846 0.0000 0.0000 34633.5919 -155750.0076 299.8257 -190383.5995 -155658.5743 298.5489 -9.2425 21.2548 561839.9441 2.6713 2.6953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4420000 WRITING COORDINATES TO RESTART FILE AT STEP 4420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11579.4 LDB: ============== END OF LOAD BALANCING =============== 11579.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11579.4 LDB: ============= START OF LOAD BALANCING ============== 11579.6 LDB: Largest compute 5797 load 0.024626 is 20.6% of average load 0.119637 LDB: Average compute 0.001358 is 1.1% of average load 0.119637 LDB: TIME 11579.6 LOAD: AVG 0.119637 MAX 0.164127 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 11579.6 LOAD: AVG 0.119637 MAX 0.164127 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.906 MB LDB: TIME 11579.6 LOAD: AVG 0.119637 MAX 0.164127 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11579.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11579.7 PRESSURE: 4421000 152.47 45.2787 38.5579 45.2783 -100.53 115.075 38.559 115.073 -193.707 GPRESSURE: 4421000 136.061 63.0257 61.92 -12.5962 -38.7807 153.129 91.9771 114.775 -136.689 PRESSAVG: 4421000 -5.29145 -15.955 28.9977 -15.955 18.4665 -24.6139 28.9977 -24.6139 -11.4143 GPRESSAVG: 4421000 -5.23528 -16.0246 29.2122 -15.9518 18.6848 -25.0224 29.137 -24.7583 -11.6634 TIMING: 4421000 CPU: 11577.9, 0.00262644/step Wall: 11577.9, 0.00262644/step, 4.07025 hours remaining, 207.261719 MB of memory in use. ENERGY: 4421000 635.6451 1915.6219 1858.7029 114.0502 -213022.2718 18080.9887 0.0000 0.0000 34761.8324 -155655.4306 300.9359 -190417.2630 -155555.5091 299.8975 -47.2555 -13.1363 560818.0083 0.5869 0.5954 PRESSURE: 4422000 38.6571 15.3202 128.491 15.3198 70.6772 -96.9297 128.491 -96.9303 218.545 GPRESSURE: 4422000 104.597 104.215 109.289 12.7985 93.6405 -162.741 114.288 -9.78387 231.342 PRESSAVG: 4422000 -33.583 37.7974 12.2335 37.7974 7.93964 24.4406 12.2335 24.4406 24.7316 GPRESSAVG: 4422000 -33.4994 37.3192 12.0812 37.8005 7.69657 24.2677 12.6028 24.3218 24.7696 TIMING: 4422000 CPU: 11580.5, 0.00256911/step Wall: 11580.5, 0.00256911/step, 3.9807 hours remaining, 207.464844 MB of memory in use. ENERGY: 4422000 630.6136 1842.9067 1853.1678 113.0348 -212770.3833 18221.4153 0.0000 0.0000 34503.1962 -155606.0489 298.6968 -190109.2452 -155500.3351 299.7969 109.2931 143.1931 561609.7953 -0.3039 -0.3444 PRESSURE: 4423000 67.8053 -50.5487 -178.848 -50.549 5.58147 -172.489 -178.848 -172.489 121.423 GPRESSURE: 4423000 102.03 -41.6256 -249.507 -112.031 20.0828 -99.3157 -115.647 -232.978 154.006 PRESSAVG: 4423000 -42.7751 -12.8821 17.9326 -12.882 9.56573 9.4279 17.9327 9.42795 42.4231 GPRESSAVG: 4423000 -43.051 -13.1547 18.2241 -12.7326 9.91371 9.99248 17.7698 9.31191 42.4519 TIMING: 4423000 CPU: 11583.1, 0.00257563/step Wall: 11583.1, 0.00257563/step, 3.99009 hours remaining, 207.464844 MB of memory in use. ENERGY: 4423000 666.5531 1899.3341 1871.2889 103.8555 -212406.2416 18156.1430 0.0000 0.0000 34596.1739 -155112.8931 299.5017 -189709.0670 -155014.8975 299.8366 64.9367 92.0395 561966.8764 3.0712 3.1049 PRESSURE: 4424000 82.6415 -9.40408 137.694 -9.40487 24.1543 1.11575 137.696 1.11606 -34.0684 GPRESSURE: 4424000 146.931 -52.2432 174.854 -63.884 47.0396 17.3899 94.2738 30.8147 -26.6339 PRESSAVG: 4424000 -10.0313 -16.1854 6.35004 -16.1854 19.8124 -13.0816 6.35006 -13.0817 -0.0418043 GPRESSAVG: 4424000 -9.94425 -16.0305 6.41558 -16.0997 19.8074 -13.4157 6.28975 -13.1218 -0.039257 TIMING: 4424000 CPU: 11585.7, 0.00257335/step Wall: 11585.7, 0.00257335/step, 3.98583 hours remaining, 207.464844 MB of memory in use. ENERGY: 4424000 645.2761 1811.2876 1860.6334 97.2549 -212991.1686 18257.3096 0.0000 0.0000 34728.4674 -155590.9396 300.6470 -190319.4070 -155487.2464 300.1157 24.2425 55.7788 562664.6941 3.2464 3.2746 LDB: ============= START OF LOAD BALANCING ============== 11589.7 LDB: ============== END OF LOAD BALANCING =============== 11589.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11589.7 LDB: ============= START OF LOAD BALANCING ============== 11589.9 LDB: Largest compute 5786 load 0.024080 is 20.1% of average load 0.119656 LDB: Average compute 0.001358 is 1.1% of average load 0.119656 LDB: TIME 11590 LOAD: AVG 0.119656 MAX 0.165871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.02 MB LDB: TIME 11590 LOAD: AVG 0.119656 MAX 0.165871 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: TIME 11590 LOAD: AVG 0.119656 MAX 0.165871 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: ============== END OF LOAD BALANCING =============== 11590 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11590 PRESSURE: 4425000 -311.708 98.4797 7.92596 98.4809 -156.816 129.587 7.92609 129.59 -207.403 GPRESSURE: 4425000 -254.547 117.912 16.6823 80.944 -135.105 94.6995 -24.1528 38.0443 -185.664 PRESSAVG: 4425000 3.14249 -13.766 -8.87092 -13.766 26.5072 -3.07509 -8.87094 -3.07504 -11.9604 GPRESSAVG: 4425000 3.09818 -13.5291 -9.03127 -13.559 26.4234 -2.95333 -8.49296 -3.19038 -11.7977 TIMING: 4425000 CPU: 11588.3, 0.0025842/step Wall: 11588.3, 0.0025842/step, 4.00192 hours remaining, 207.390625 MB of memory in use. ENERGY: 4425000 651.8169 1846.8620 1813.5665 117.5021 -212285.4228 17882.6179 0.0000 0.0000 34635.7887 -155337.2687 299.8447 -189973.0574 -155240.7731 299.9657 -225.3090 -191.7717 565069.1231 5.8964 5.9079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4425000 WRITING COORDINATES TO RESTART FILE AT STEP 4425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4426000 -173.564 -16.5069 -132.806 -16.5078 -38.1082 83.2636 -132.805 83.2629 -256.172 GPRESSURE: 4426000 -139.704 -128.01 -62.5598 18.9223 36.1424 44.2207 -171.177 81.4784 -261.902 PRESSAVG: 4426000 24.2975 -20.7834 -30.5287 -20.7834 9.79186 12.0612 -30.5287 12.0612 -26.0615 GPRESSAVG: 4426000 24.6374 -21.1327 -30.4904 -20.4828 9.6747 11.8065 -30.8294 12.0516 -25.987 TIMING: 4426000 CPU: 11591.9, 0.00364975/step Wall: 11591.9, 0.00364975/step, 5.65103 hours remaining, 207.718750 MB of memory in use. ENERGY: 4426000 618.4700 1879.8650 1855.5367 114.4103 -212483.2921 17740.1809 0.0000 0.0000 34565.9936 -155708.8357 299.2405 -190274.8293 -155611.9549 299.1647 -155.9481 -121.8211 561400.1248 2.6759 2.7750 PRESSURE: 4427000 254.652 94.9022 19.8328 94.9022 -104.365 121.632 19.8327 121.631 85.9906 GPRESSURE: 4427000 303.714 88.3338 11.4355 29.5145 -81.8122 148.38 27.7949 38.5742 112.252 PRESSAVG: 4427000 19.3807 13.9656 -3.49337 13.9656 -4.60352 -7.06355 -3.49337 -7.06352 -18.9911 GPRESSAVG: 4427000 18.9223 14.0691 -3.46695 13.5721 -4.46445 -7.2115 -3.04334 -7.15943 -18.8284 TIMING: 4427000 CPU: 11594.5, 0.00257042/step Wall: 11594.5, 0.00257042/step, 3.97916 hours remaining, 207.718750 MB of memory in use. ENERGY: 4427000 671.2211 1920.8369 1813.3781 103.7718 -212768.5623 18231.8483 0.0000 0.0000 34537.3811 -155490.1250 298.9928 -190027.5061 -155399.5790 299.5982 78.7594 111.3849 562063.2376 -1.4046 -1.4569 PRESSURE: 4428000 -428.261 -60.5892 -17.7018 -60.5895 -125.813 -161.46 -17.7025 -161.459 -318.788 GPRESSURE: 4428000 -434.193 -61.5458 25.8454 -74.2155 -39.8122 -199.919 -12.8703 -102.913 -316.816 PRESSAVG: 4428000 -22.6455 5.08451 1.64407 5.08449 57.8026 -9.57254 1.64405 -9.57253 -17.7304 GPRESSAVG: 4428000 -22.6895 5.08197 1.73731 5.82961 57.8993 -9.4027 1.66492 -9.56214 -17.9756 TIMING: 4428000 CPU: 11597, 0.00257205/step Wall: 11597, 0.00257205/step, 3.98097 hours remaining, 207.718750 MB of memory in use. ENERGY: 4428000 665.4558 1914.1514 1837.7433 97.1734 -212276.9285 17793.4000 0.0000 0.0000 34485.2457 -155483.7589 298.5414 -189969.0046 -155386.8577 299.4110 -290.9540 -263.6071 563013.7031 5.8089 5.7447 LDB: ============= START OF LOAD BALANCING ============== 11601.1 LDB: ============== END OF LOAD BALANCING =============== 11601.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11601.1 LDB: ============= START OF LOAD BALANCING ============== 11601.3 LDB: Largest compute 5797 load 0.024449 is 20.4% of average load 0.119589 LDB: Average compute 0.001355 is 1.1% of average load 0.119589 LDB: TIME 11601.3 LOAD: AVG 0.119589 MAX 0.165041 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.918 MB LDB: TIME 11601.3 LOAD: AVG 0.119589 MAX 0.165041 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.086 MB LDB: TIME 11601.3 LOAD: AVG 0.119589 MAX 0.165041 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.086 MB LDB: ============== END OF LOAD BALANCING =============== 11601.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11601.3 PRESSURE: 4429000 -225.502 109.774 111.879 109.775 -401.806 -145.184 111.879 -145.183 -371.143 GPRESSURE: 4429000 -224.462 5.61627 77.8722 94.92 -405.368 -91.4771 24.0679 -215.03 -273.832 PRESSAVG: 4429000 -4.80168 -1.95216 -5.11747 -1.9522 1.99805 -3.21094 -5.11746 -3.21093 7.24361 GPRESSAVG: 4429000 -4.93636 -2.02417 -5.49676 -2.25868 1.832 -3.7185 -4.99604 -2.86636 7.39149 TIMING: 4429000 CPU: 11599.6, 0.00258687/step Wall: 11599.6, 0.00258687/step, 4.00318 hours remaining, 206.261719 MB of memory in use. ENERGY: 4429000 650.2982 1869.4649 1812.0833 107.4006 -212199.6275 17690.5198 0.0000 0.0000 34576.6428 -155493.2179 299.3327 -190069.8607 -155396.3225 299.9958 -332.8166 -301.2205 564536.9093 1.4800 1.4290 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4430000 WRITING COORDINATES TO RESTART FILE AT STEP 4430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4430000 -238.928 -151.252 2.41275 -151.252 -65.9113 -46.6193 2.41327 -46.6195 12.5354 GPRESSURE: 4430000 -162.557 -142.263 -22.8962 -142.154 11.1251 -39.5237 -35.0218 -72.5244 -44.9662 PRESSAVG: 4430000 -12.6738 20.6998 -17.5153 20.6999 -33.7883 -5.75246 -17.5153 -5.75242 38.909 GPRESSAVG: 4430000 -12.3353 20.8478 -17.3778 20.581 -33.7776 -5.3133 -17.4165 -5.39328 38.6123 TIMING: 4430000 CPU: 11602.3, 0.00263793/step Wall: 11602.3, 0.00263793/step, 4.08146 hours remaining, 206.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4430000 599.8175 1931.5130 1856.1881 100.7999 -212567.9612 17970.1461 0.0000 0.0000 34552.9952 -155556.5014 299.1279 -190109.4966 -155464.4546 299.3728 -97.4345 -65.4662 563160.6088 -2.5177 -2.5002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4430000 PRESSURE: 4431000 -17.5115 106.331 -81.0579 106.331 105.894 117.096 -81.0582 117.097 23.0211 GPRESSURE: 4431000 7.81559 174.573 -42.5713 66.3978 162.26 66.6197 -42.9935 111.697 23.9579 PRESSAVG: 4431000 -6.77219 8.2349 -5.04754 8.23487 -3.35169 -9.10493 -5.04756 -9.10498 13.0796 GPRESSAVG: 4431000 -6.78556 8.4541 -5.08252 8.3062 -3.49983 -9.2506 -5.06208 -9.28731 13.2635 TIMING: 4431000 CPU: 11604.8, 0.00257836/step Wall: 11604.8, 0.00257836/step, 3.98859 hours remaining, 206.757812 MB of memory in use. ENERGY: 4431000 636.9270 1916.5528 1865.7416 107.5017 -213157.9660 18092.6480 0.0000 0.0000 34704.4980 -155834.0968 300.4395 -190538.5948 -155738.6420 299.3748 37.1346 64.6777 560734.7169 0.9852 0.9927 PRESSURE: 4432000 -114.633 -175.394 10.9923 -175.394 92.6692 -0.3465 10.9923 -0.345734 -399.6 GPRESSURE: 4432000 -12.6278 -186.648 -82.9011 -230.229 52.6857 2.35978 94.8622 -91.1733 -355.648 PRESSAVG: 4432000 2.65879 3.03733 20.6969 3.03732 1.75571 24.2101 20.6969 24.2101 1.24539 GPRESSAVG: 4432000 2.70744 3.04427 20.4438 2.65575 1.68736 24.6442 20.4135 24.3514 1.26644 TIMING: 4432000 CPU: 11607.4, 0.002564/step Wall: 11607.4, 0.002564/step, 3.96566 hours remaining, 207.000000 MB of memory in use. ENERGY: 4432000 663.0996 1874.8495 1847.9655 107.0502 -212880.6034 17783.5271 0.0000 0.0000 34677.1465 -155926.9650 300.2027 -190604.1115 -155842.0624 299.1631 -140.5213 -105.1966 559915.5392 1.8866 1.8871 LDB: ============= START OF LOAD BALANCING ============== 11611.4 LDB: ============== END OF LOAD BALANCING =============== 11611.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11611.4 LDB: ============= START OF LOAD BALANCING ============== 11611.7 LDB: Largest compute 5786 load 0.023392 is 19.6% of average load 0.119642 LDB: Average compute 0.001361 is 1.1% of average load 0.119642 LDB: TIME 11611.7 LOAD: AVG 0.119642 MAX 0.163055 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.832 MB LDB: TIME 11611.7 LOAD: AVG 0.119642 MAX 0.163055 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.039 MB LDB: TIME 11611.7 LOAD: AVG 0.119642 MAX 0.163055 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.039 MB LDB: ============== END OF LOAD BALANCING =============== 11611.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11611.7 PRESSURE: 4433000 115.104 -5.16371 189.56 -5.16475 1.86689 -60.7844 189.561 -60.7847 -61.8912 GPRESSURE: 4433000 117.442 -10.464 134.042 34.5579 39.9591 -46.9556 218.981 -16.3596 6.0885 PRESSAVG: 4433000 -1.01422 17.5012 28.0642 17.5012 6.2379 -4.04209 28.0642 -4.04208 20.1502 GPRESSAVG: 4433000 -1.02736 17.3091 28.0385 17.8126 6.20041 -3.65347 28.2135 -4.31376 19.9653 TIMING: 4433000 CPU: 11610, 0.00257529/step Wall: 11610, 0.00257529/step, 3.98239 hours remaining, 205.222656 MB of memory in use. ENERGY: 4433000 633.2275 1906.7971 1833.7038 101.0947 -212689.8828 18141.7156 0.0000 0.0000 34589.5468 -155483.7973 299.4444 -190073.3441 -155392.2086 299.4945 18.3599 54.4967 562767.3351 8.4580 8.3795 PRESSURE: 4434000 -129.53 -153.817 105.311 -153.817 235.409 155.52 105.31 155.521 -211.177 GPRESSURE: 4434000 -61.1792 -29.6001 174.14 -156.022 185.27 50.8204 107.952 166.812 -114.18 PRESSAVG: 4434000 10.1174 17.1089 22.4846 17.1089 29.5796 -29.1182 22.4846 -29.1182 -10.4922 GPRESSAVG: 4434000 10.2615 17.7454 23.0821 16.9077 29.1144 -29.6831 22.1583 -28.7066 -10.0654 TIMING: 4434000 CPU: 11612.6, 0.00256749/step Wall: 11612.6, 0.00256749/step, 3.96962 hours remaining, 205.425781 MB of memory in use. ENERGY: 4434000 668.8530 1877.8156 1831.7944 108.9388 -212881.9308 18286.2425 0.0000 0.0000 34483.4793 -155624.8073 298.5261 -190108.2866 -155531.5817 299.5121 -35.0994 3.3035 563415.6332 9.7349 9.7701 PRESSURE: 4435000 212.113 -34.8956 -101.491 -34.8952 -273.155 25.0314 -101.49 25.0321 -178.723 GPRESSURE: 4435000 231.742 -90.0131 -119.525 57.0574 -224.355 65.3185 -135.157 23.3861 -145.292 PRESSAVG: 4435000 3.42783 -8.12581 -8.77849 -8.12581 31.2045 8.17062 -8.77851 8.17059 -12.4598 GPRESSAVG: 4435000 3.23426 -8.73309 -8.78193 -8.04307 31.7759 8.10833 -8.73394 7.67926 -12.6351 TIMING: 4435000 CPU: 11615.1, 0.00257171/step Wall: 11615.1, 0.00257171/step, 3.97543 hours remaining, 205.425781 MB of memory in use. ENERGY: 4435000 666.6522 1909.5403 1846.9052 112.1801 -212616.3706 18001.5195 0.0000 0.0000 34601.9021 -155477.6712 299.5513 -190079.5733 -155378.6260 299.6493 -79.9217 -45.9684 562841.6803 7.3908 7.4583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4435000 WRITING COORDINATES TO RESTART FILE AT STEP 4435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4436000 71.8499 144.751 70.1882 144.75 -130.06 -206.928 70.1883 -206.929 -204.4 GPRESSURE: 4436000 86.4763 118.357 76.7606 49.0251 -125.098 -88.0141 83.2652 -199.09 -124.68 PRESSAVG: 4436000 -1.38136 -23.3156 -26.3654 -23.3156 3.9951 22.3329 -26.3654 22.3329 1.39398 GPRESSAVG: 4436000 -1.44686 -23.217 -26.3731 -23.665 4.1233 22.2979 -25.9982 22.7037 1.35079 TIMING: 4436000 CPU: 11617.7, 0.00260401/step Wall: 11617.7, 0.00260401/step, 4.02464 hours remaining, 205.425781 MB of memory in use. ENERGY: 4436000 625.4267 1970.7641 1866.9303 116.7376 -212707.6125 17972.1367 0.0000 0.0000 34726.6161 -155429.0010 300.6310 -190155.6171 -155336.7027 300.2470 -87.5367 -54.4340 562602.9089 1.3359 1.3424 LDB: ============= START OF LOAD BALANCING ============== 11621.8 LDB: ============== END OF LOAD BALANCING =============== 11621.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11621.8 LDB: ============= START OF LOAD BALANCING ============== 11622 LDB: Largest compute 5786 load 0.024943 is 20.8% of average load 0.119692 LDB: Average compute 0.001355 is 1.1% of average load 0.119692 LDB: TIME 11622 LOAD: AVG 0.119692 MAX 0.163186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.707 MB LDB: TIME 11622 LOAD: AVG 0.119692 MAX 0.163186 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.785 MB LDB: TIME 11622 LOAD: AVG 0.119692 MAX 0.163186 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.785 MB LDB: ============== END OF LOAD BALANCING =============== 11622 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11622 PRESSURE: 4437000 39.9762 -67.703 -87.8394 -67.7043 320.886 -100.553 -87.8395 -100.553 -114.395 GPRESSURE: 4437000 92.0345 -110.095 -126.833 -13.7209 374.237 -182.438 -53.1952 -75.3196 -120.843 PRESSAVG: 4437000 -13.1671 16.8282 -14.4225 16.8282 34.0591 2.04447 -14.4225 2.04447 -16.4569 GPRESSAVG: 4437000 -13.5016 16.5928 -14.278 17.6127 34.1125 2.44299 -14.648 1.94891 -16.0995 TIMING: 4437000 CPU: 11620.3, 0.0025836/step Wall: 11620.3, 0.0025836/step, 3.99237 hours remaining, 206.761719 MB of memory in use. ENERGY: 4437000 614.8426 1898.4991 1828.7651 108.2258 -212964.9028 18184.1139 0.0000 0.0000 34446.8609 -155883.5953 298.2091 -190330.4562 -155785.6622 299.6106 82.1557 115.1431 561719.7728 1.4784 1.5038 PRESSURE: 4438000 -21.1085 13.7887 -232.827 13.7887 -8.80028 -34.7252 -232.826 -34.7241 156.344 GPRESSURE: 4438000 -27.8493 -36.8789 -148.179 -24.8193 8.37873 44.5079 -257.525 30.065 241.256 PRESSAVG: 4438000 -44.5036 33.3549 -30.2427 33.3548 37.435 -11.2148 -30.2427 -11.2148 8.98997 GPRESSAVG: 4438000 -44.2555 33.8905 -30.3194 32.6295 37.0883 -11.3999 -29.9516 -10.9403 8.94711 TIMING: 4438000 CPU: 11622.9, 0.00256011/step Wall: 11622.9, 0.00256011/step, 3.95538 hours remaining, 207.035156 MB of memory in use. ENERGY: 4438000 642.2892 1924.7648 1837.6017 102.3003 -213285.0283 18268.7380 0.0000 0.0000 34642.7986 -155866.5358 299.9054 -190509.3344 -155769.4048 298.8296 42.1450 73.9286 561277.0732 0.6405 0.5933 PRESSURE: 4439000 -362.915 -31.1832 -70.6039 -31.1833 45.4027 -224.587 -70.6044 -224.588 -110.161 GPRESSURE: 4439000 -297.582 -105.085 -187.234 32.9382 90.5292 -285.983 -14.8838 -154.85 -133.405 PRESSAVG: 4439000 -25.7461 9.70963 -5.3461 9.70965 34.3363 -14.4204 -5.34611 -14.4204 9.12266 GPRESSAVG: 4439000 -25.8624 9.3032 -4.84772 9.89748 34.6268 -14.2858 -5.88589 -14.8645 9.09194 TIMING: 4439000 CPU: 11625.4, 0.0025648/step Wall: 11625.4, 0.0025648/step, 3.96191 hours remaining, 207.035156 MB of memory in use. ENERGY: 4439000 697.5619 1945.1368 1844.5974 121.3662 -213168.7178 18068.5438 0.0000 0.0000 34554.0311 -155937.4806 299.1369 -190491.5117 -155841.5744 298.5960 -142.5578 -113.4859 561233.1513 5.9043 5.9521 PRESSURE: 4440000 -1.1908 -10.7229 162.661 -10.7232 -25.7624 -1.66584 162.661 -1.66362 -133.363 GPRESSURE: 4440000 46.1218 -23.1116 126.923 5.194 -13.2684 9.69814 211.284 21.212 -89.3929 PRESSAVG: 4440000 21.7015 -23.5086 27.5623 -23.5087 6.05281 -27.5763 27.5623 -27.5763 -34.8471 GPRESSAVG: 4440000 21.6191 -23.1511 27.2461 -23.1247 5.88347 -27.3668 28.1093 -27.457 -34.6061 TIMING: 4440000 CPU: 11628, 0.00257156/step Wall: 11628, 0.00257156/step, 3.97163 hours remaining, 207.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4440000 687.9728 1915.7902 1858.4038 103.6555 -212931.8896 18214.7158 0.0000 0.0000 34779.4129 -155371.9386 301.0880 -190151.3515 -155273.4174 299.0711 -53.4387 -18.8465 562832.5906 -2.3643 -2.3678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4440000 WRITING VELOCITIES TO RESTART FILE AT STEP 4440000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4440000 WRITING COORDINATES TO RESTART FILE AT STEP 4440000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 11633.8 LDB: ============== END OF LOAD BALANCING =============== 11633.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11633.8 LDB: ============= START OF LOAD BALANCING ============== 11634.1 LDB: Largest compute 5786 load 0.024690 is 20.6% of average load 0.119641 LDB: Average compute 0.001354 is 1.1% of average load 0.119641 LDB: TIME 11634.1 LOAD: AVG 0.119641 MAX 0.166573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.469 MB LDB: TIME 11634.1 LOAD: AVG 0.119641 MAX 0.166573 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: TIME 11634.1 LOAD: AVG 0.119641 MAX 0.166573 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: ============== END OF LOAD BALANCING =============== 11634.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11634.1 PRESSURE: 4441000 -211.559 69.1096 89.5647 69.1093 -135.879 -42.9096 89.5644 -42.91 155.213 GPRESSURE: 4441000 -180.115 27.2213 11.0163 93.7279 -88.2062 81.1145 137.375 -122.107 163.471 PRESSAVG: 4441000 0.261718 -9.94519 23.5243 -9.94517 10.2507 32.6944 23.5243 32.6943 -6.10191 GPRESSAVG: 4441000 0.573395 -10.0754 23.6859 -9.56113 10.1976 32.3529 23.308 32.5379 -6.36152 TIMING: 4441000 CPU: 11632.4, 0.00436964/step Wall: 11632.4, 0.00436964/step, 6.74745 hours remaining, 206.093750 MB of memory in use. ENERGY: 4441000 576.6080 1908.9596 1848.8496 108.7742 -212630.3838 17993.1523 0.0000 0.0000 34723.6390 -155470.4009 300.6052 -190194.0400 -155371.4731 300.8982 -64.0750 -34.9501 562411.0790 1.4702 1.4698 PRESSURE: 4442000 58.6717 78.6751 -51.9263 78.6753 -132.335 28.8124 -51.926 28.8133 157.933 GPRESSURE: 4442000 152.198 98.1971 -48.4331 36.2471 -150.556 -26.1576 -84.6801 -19.1476 175.088 PRESSAVG: 4442000 -7.35032 16.0036 -13.8148 16.0036 -33.6924 9.15234 -13.8147 9.15237 22.6863 GPRESSAVG: 4442000 -7.11067 16.2737 -14.2264 15.4178 -33.5418 9.29473 -13.7302 8.87467 22.4684 TIMING: 4442000 CPU: 11635, 0.00257025/step Wall: 11635, 0.00257025/step, 3.96818 hours remaining, 206.296875 MB of memory in use. ENERGY: 4442000 621.3151 1891.3487 1820.6370 102.1437 -212637.6858 18245.0671 0.0000 0.0000 34527.7817 -155429.3925 298.9097 -189957.1742 -155326.4159 299.8940 28.0896 58.9101 563353.6264 -6.1188 -6.0614 PRESSURE: 4443000 61.9284 120.41 -20.3237 120.41 -171.899 -62.7654 -20.3237 -62.7663 -259.418 GPRESSURE: 4443000 77.4079 85.9538 66.696 160.977 -76.8062 -170.418 -31.5482 -55.0916 -266.661 PRESSAVG: 4443000 16.6217 3.25121 -5.1601 3.25118 12.3432 -21.3148 -5.16008 -21.3147 -2.08715 GPRESSAVG: 4443000 16.578 3.25742 -5.02891 3.1305 12.214 -21.1366 -5.46123 -20.927 -1.9505 TIMING: 4443000 CPU: 11637.5, 0.00257331/step Wall: 11637.5, 0.00257331/step, 3.97218 hours remaining, 206.296875 MB of memory in use. ENERGY: 4443000 669.6945 1895.9580 1843.4656 110.3067 -212481.5216 17977.0380 0.0000 0.0000 34666.4457 -155318.6132 300.1101 -189985.0588 -155231.2101 300.3397 -123.1296 -88.6865 563477.9985 8.9592 8.9472 PRESSURE: 4444000 -172.153 29.1652 -73.023 29.1635 -75.3311 -7.48417 -73.0222 -7.48453 -160.607 GPRESSURE: 4444000 -193.149 23.2823 -47.121 -63.4713 -74.6246 -37.1283 -98.3598 -1.08588 -53.1664 PRESSAVG: 4444000 -13.3594 -12.3645 36.7794 -12.3645 18.075 18.2261 36.7794 18.2261 15.2854 GPRESSAVG: 4444000 -13.5522 -11.9895 36.6464 -12.6058 18.056 17.9993 36.7673 18.0121 15.451 TIMING: 4444000 CPU: 11640.1, 0.00256905/step Wall: 11640.1, 0.00256905/step, 3.9649 hours remaining, 206.296875 MB of memory in use. ENERGY: 4444000 631.3214 1919.7494 1846.0920 106.3585 -212898.1105 18005.4911 0.0000 0.0000 34744.1771 -155644.9210 300.7830 -190389.0981 -155555.2800 299.8577 -136.0301 -106.9799 563587.6147 6.6670 6.6516 LDB: ============= START OF LOAD BALANCING ============== 11644.1 LDB: ============== END OF LOAD BALANCING =============== 11644.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11644.1 LDB: ============= START OF LOAD BALANCING ============== 11644.4 LDB: Largest compute 5786 load 0.024523 is 20.5% of average load 0.119580 LDB: Average compute 0.001360 is 1.1% of average load 0.119580 LDB: TIME 11644.4 LOAD: AVG 0.11958 MAX 0.164277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.48 MB LDB: TIME 11644.4 LOAD: AVG 0.11958 MAX 0.164277 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: TIME 11644.4 LOAD: AVG 0.11958 MAX 0.164277 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11644.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11644.4 PRESSURE: 4445000 -225.683 7.94008 57.9229 7.93988 -257.706 94.5908 57.9217 94.5914 104.162 GPRESSURE: 4445000 -144.067 71.6642 19.2442 -33.1867 -266.711 130.368 146.495 68.2368 141.571 PRESSAVG: 4445000 11.6775 -6.36466 16.9592 -6.36466 -12.8525 -9.39459 16.9592 -9.39459 -13.9128 GPRESSAVG: 4445000 11.9978 -6.73547 16.8521 -6.26724 -12.6232 -9.24503 17.0587 -9.2356 -14.3873 TIMING: 4445000 CPU: 11642.7, 0.00257544/step Wall: 11642.7, 0.00257544/step, 3.97404 hours remaining, 205.992188 MB of memory in use. ENERGY: 4445000 635.6533 1879.0607 1831.6967 100.8778 -212699.6744 18012.7623 0.0000 0.0000 34466.0003 -155773.6233 298.3748 -190239.6236 -155678.8758 299.0650 -126.4091 -89.7356 561701.6442 -5.0293 -5.0042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4445000 WRITING COORDINATES TO RESTART FILE AT STEP 4445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4446000 -54.5982 176.995 -0.81968 176.995 -41.5415 -143.027 -0.819639 -143.027 -152.392 GPRESSURE: 4446000 -12.4796 145.249 50.246 198.608 -25.2225 -142.522 -48.6929 -125.852 -102.229 PRESSAVG: 4446000 34.7287 2.81718 -13.729 2.81717 -29.7478 31.4501 -13.729 31.4502 0.551453 GPRESSAVG: 4446000 34.4223 2.73291 -13.732 3.43774 -29.5791 31.4724 -13.9918 31.2702 0.843019 TIMING: 4446000 CPU: 11645.3, 0.00265755/step Wall: 11645.3, 0.00265755/step, 4.1 hours remaining, 206.464844 MB of memory in use. ENERGY: 4446000 623.8572 1882.0713 1846.4204 97.4720 -212776.6902 18065.0377 0.0000 0.0000 34722.5998 -155539.2317 300.5962 -190261.8315 -155445.8480 299.2247 -82.8437 -46.6436 561852.1181 1.8441 1.8954 PRESSURE: 4447000 2.24212 -43.1411 -49.1562 -43.1401 267.105 -90.5391 -49.1563 -90.5393 309.508 GPRESSURE: 4447000 29.1331 -99.7831 -77.7213 -70.0817 328.568 -123.662 -97.8347 -28.5019 319.748 PRESSAVG: 4447000 13.1385 21.0968 -5.40757 21.0969 -30.0373 -9.09958 -5.40759 -9.09959 12.7947 GPRESSAVG: 4447000 13.1998 21.5191 -5.20299 20.7299 -30.2754 -8.97201 -5.65317 -9.36766 12.859 TIMING: 4447000 CPU: 11647.9, 0.00257078/step Wall: 11647.9, 0.00257078/step, 3.96543 hours remaining, 206.464844 MB of memory in use. ENERGY: 4447000 624.9524 1871.8314 1845.8139 105.3718 -213419.3428 18517.7202 0.0000 0.0000 34658.5964 -155795.0567 300.0421 -190453.6531 -155699.1864 299.8362 192.9519 225.8162 561246.4228 -1.3680 -1.4056 PRESSURE: 4448000 210.061 230.574 15.1119 230.575 244.188 -140.199 15.1129 -140.199 177.594 GPRESSURE: 4448000 201.068 191.039 37.4464 179.029 320.65 -59.9126 14.4276 -160.556 224.933 PRESSAVG: 4448000 -10.4255 9.57225 -20.5768 9.57223 1.34507 -8.90879 -20.5768 -8.90878 25.0293 GPRESSAVG: 4448000 -10.292 9.70703 -20.4124 9.86064 1.34101 -8.89325 -20.4065 -8.42543 24.8338 TIMING: 4448000 CPU: 11650.5, 0.00257741/step Wall: 11650.5, 0.00257741/step, 3.97495 hours remaining, 206.464844 MB of memory in use. ENERGY: 4448000 647.8983 1911.6411 1853.4604 96.8899 -213368.4929 18584.3448 0.0000 0.0000 34458.4079 -155815.8505 298.3091 -190274.2584 -155732.8172 299.5654 210.6142 248.8836 561193.7175 5.3163 5.2943 LDB: ============= START OF LOAD BALANCING ============== 11654.5 LDB: ============== END OF LOAD BALANCING =============== 11654.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11654.5 LDB: ============= START OF LOAD BALANCING ============== 11654.8 LDB: Largest compute 5786 load 0.023138 is 19.3% of average load 0.119664 LDB: Average compute 0.001354 is 1.1% of average load 0.119664 LDB: TIME 11654.8 LOAD: AVG 0.119664 MAX 0.169088 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.711 MB LDB: TIME 11654.8 LOAD: AVG 0.119664 MAX 0.169088 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.918 MB LDB: TIME 11654.8 LOAD: AVG 0.119664 MAX 0.169088 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11654.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11654.8 PRESSURE: 4449000 123.214 -144.525 70.3548 -144.524 -177.002 39.3955 70.3549 39.3947 -77.2301 GPRESSURE: 4449000 108.549 -139.045 190.417 -192.294 -103.387 52.5344 75.3304 21.4551 -27.7471 PRESSAVG: 4449000 -5.14469 14.6741 10.1564 14.6741 5.90782 24.5446 10.1564 24.5446 13.8472 GPRESSAVG: 4449000 -4.98833 14.5678 10.2842 14.6831 6.02287 24.4288 10.206 24.6738 13.666 TIMING: 4449000 CPU: 11653.1, 0.00258875/step Wall: 11653.1, 0.00258875/step, 3.99171 hours remaining, 205.734375 MB of memory in use. ENERGY: 4449000 654.5017 1882.2684 1851.4564 102.8696 -212469.1955 18028.4987 0.0000 0.0000 34506.4358 -155443.1649 298.7249 -189949.6007 -155348.1568 299.4411 -43.6725 -7.5284 562744.6776 4.8701 4.9002 PRESSURE: 4450000 0.181929 -108.679 -37.5917 -108.679 -297.464 37.3766 -37.5913 37.376 112.824 GPRESSURE: 4450000 9.64293 -27.7403 -19.5646 -129.587 -247.89 -19.8233 -0.328044 -18.2882 152.664 PRESSAVG: 4450000 12.4162 -26.2009 -3.29121 -26.2009 1.71914 5.6265 -3.29124 5.62648 2.33311 GPRESSAVG: 4450000 12.4185 -26.436 -3.38066 -26.2397 1.6904 5.78711 -3.45139 5.02671 2.45651 TIMING: 4450000 CPU: 11655.6, 0.00257311/step Wall: 11655.6, 0.00257311/step, 3.96688 hours remaining, 206.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4450000 657.6049 1869.2205 1868.8316 97.2608 -212888.0873 18156.5217 0.0000 0.0000 34431.4419 -155807.2059 298.0756 -190238.6478 -155708.5307 299.4657 -61.4861 -28.5278 561554.3667 5.4895 5.5218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4450000 WRITING COORDINATES TO RESTART FILE AT STEP 4450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4451000 119.56 -17.0184 -42.9859 -17.0183 139.387 -126.333 -42.9855 -126.331 -91.2679 GPRESSURE: 4451000 113.161 109.329 -64.1259 -50.0682 160.671 -33.8957 -46.7908 -174.762 -11.8678 PRESSAVG: 4451000 27.986 4.72751 -17.7936 4.72748 21.303 -1.11541 -17.7936 -1.11543 -35.2617 GPRESSAVG: 4451000 27.8558 4.87692 -17.9605 4.73392 21.6363 -1.15234 -17.9439 -1.29258 -35.373 TIMING: 4451000 CPU: 11658.4, 0.00280912/step Wall: 11658.4, 0.00280913/step, 4.32995 hours remaining, 206.238281 MB of memory in use. ENERGY: 4451000 604.8978 1835.7634 1859.0055 110.5679 -213102.7164 18385.7480 0.0000 0.0000 34592.2690 -155714.4647 299.4679 -190306.7338 -155625.2810 298.9032 55.8930 87.3213 562041.8822 4.6757 4.7063 PRESSURE: 4452000 202.451 18.3956 -152.176 18.3962 173.92 81.5504 -152.175 81.5504 70.8161 GPRESSURE: 4452000 183.606 71.9772 -228.052 17.8214 231.15 16.0504 -141.312 136.564 119.663 PRESSAVG: 4452000 15.6001 -9.04131 -12.9576 -9.04131 -3.38505 -21.0269 -12.9576 -21.0268 -26.6558 GPRESSAVG: 4452000 15.697 -9.34456 -12.9314 -9.12483 -3.70569 -21.4064 -12.8023 -20.8103 -26.0602 TIMING: 4452000 CPU: 11661, 0.00257187/step Wall: 11661, 0.00257187/step, 3.96353 hours remaining, 206.238281 MB of memory in use. ENERGY: 4452000 608.7475 1832.9822 1854.6861 100.1430 -212919.5551 18455.0353 0.0000 0.0000 34358.7973 -155709.1638 297.4467 -190067.9611 -155617.3283 299.1805 149.0625 178.1396 563369.0344 -4.8136 -4.6896 LDB: ============= START OF LOAD BALANCING ============== 11665 LDB: ============== END OF LOAD BALANCING =============== 11665 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11665 LDB: ============= START OF LOAD BALANCING ============== 11665.3 LDB: Largest compute 5786 load 0.024578 is 20.5% of average load 0.119648 LDB: Average compute 0.001359 is 1.1% of average load 0.119648 LDB: TIME 11665.3 LOAD: AVG 0.119648 MAX 0.168424 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.938 MB LDB: TIME 11665.3 LOAD: AVG 0.119648 MAX 0.168424 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.938 MB LDB: TIME 11665.3 LOAD: AVG 0.119648 MAX 0.168424 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11665.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11665.3 PRESSURE: 4453000 -294.78 -18.0232 -186.082 -18.0234 -202.909 -157.219 -186.082 -157.219 -220.489 GPRESSURE: 4453000 -302.234 -96.8342 -185.626 35.0127 -148.644 -152.882 -191.593 -110.381 -172.879 PRESSAVG: 4453000 -11.5849 -3.0237 -14.805 -3.0237 15.6844 0.713348 -14.8051 0.713335 5.50497 GPRESSAVG: 4453000 -11.5662 -3.01115 -14.5513 -3.12512 15.8768 1.08366 -15.1488 0.733428 5.29661 TIMING: 4453000 CPU: 11663.6, 0.0025834/step Wall: 11663.6, 0.0025834/step, 3.98059 hours remaining, 206.562500 MB of memory in use. ENERGY: 4453000 662.4775 1863.0594 1840.2205 100.6707 -212111.7421 17780.9310 0.0000 0.0000 34476.4251 -155387.9577 298.4651 -189864.3829 -155289.6296 299.7685 -239.3927 -207.9188 563793.1524 3.2015 3.2024 PRESSURE: 4454000 -336.083 106.866 -16.3253 106.866 32.824 41.1598 -16.3254 41.1596 -198.119 GPRESSURE: 4454000 -299.156 156.006 -29.1203 9.31697 106.686 1.43593 47.5476 42.7284 -198.797 PRESSAVG: 4454000 22.0743 -26.0604 19.9543 -26.0604 -15.5689 -0.908585 19.9543 -0.908594 -5.29276 GPRESSAVG: 4454000 22.5974 -25.6911 20.131 -26.3846 -15.8742 -0.855248 20.0524 -1.02308 -5.40442 TIMING: 4454000 CPU: 11666.2, 0.00256943/step Wall: 11666.2, 0.00256943/step, 3.95836 hours remaining, 206.765625 MB of memory in use. ENERGY: 4454000 615.3684 1846.7242 1834.0825 97.2302 -212459.8484 18080.6564 0.0000 0.0000 34472.3387 -155513.4479 298.4297 -189985.7867 -155417.0856 300.3432 -167.1261 -130.4222 565196.2147 0.4042 0.4396 PRESSURE: 4455000 -109.545 125.5 30.3469 125.5 42.7233 24.0055 30.3464 24.0053 -42.7957 GPRESSURE: 4455000 -48.2849 127.508 8.71663 68.6546 57.6997 57.3975 -18.0424 59.3335 -16.3805 PRESSAVG: 4455000 15.2496 32.1467 32.7038 32.1467 -2.1858 -24.4157 32.7038 -24.4157 -0.61006 GPRESSAVG: 4455000 14.8832 31.8626 32.5518 32.4445 -2.14776 -24.5465 32.367 -24.5134 -0.506908 TIMING: 4455000 CPU: 11668.7, 0.00257456/step Wall: 11668.7, 0.00257456/step, 3.96554 hours remaining, 206.765625 MB of memory in use. ENERGY: 4455000 620.0104 1867.2053 1850.9042 104.1739 -212622.1947 17982.7145 0.0000 0.0000 34604.9729 -155592.2135 299.5779 -190197.1864 -155497.4827 299.1158 -36.5392 -2.3219 562531.4708 4.1512 4.0762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4455000 WRITING COORDINATES TO RESTART FILE AT STEP 4455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4456000 8.98954 -82.3634 5.05511 -82.363 -151.395 84.3127 5.05559 84.313 -271.445 GPRESSURE: 4456000 68.563 -107.337 2.11317 -57.2582 -192.995 113.629 18.4355 0.767077 -192.753 PRESSAVG: 4456000 0.215856 1.80211 15.5948 1.80209 -7.26359 -13.973 15.5948 -13.973 1.24368 GPRESSAVG: 4456000 0.278975 1.931 15.2389 1.67279 -7.20668 -13.9655 15.7522 -14.045 1.23783 TIMING: 4456000 CPU: 11672.2, 0.00345143/step Wall: 11672.2, 0.00345143/step, 5.3152 hours remaining, 206.765625 MB of memory in use. ENERGY: 4456000 658.3860 1893.0155 1848.7424 106.9082 -212935.6767 18077.3148 0.0000 0.0000 34718.9361 -155632.3737 300.5645 -190351.3098 -155540.3360 299.2736 -137.9502 -105.7283 563960.3266 -1.9347 -1.8966 LDB: ============= START OF LOAD BALANCING ============== 11676.2 LDB: ============== END OF LOAD BALANCING =============== 11676.2 LDB: =============== DONE WITH MIGRATION ================ 11676.2 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11676.5 LDB: Largest compute 5786 load 0.025032 is 20.9% of average load 0.119707 LDB: Average compute 0.001356 is 1.1% of average load 0.119707 LDB: TIME 11676.5 LOAD: AVG 0.119707 MAX 0.169743 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.734 MB LDB: TIME 11676.5 LOAD: AVG 0.119707 MAX 0.169743 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.734 MB LDB: TIME 11676.5 LOAD: AVG 0.119707 MAX 0.169743 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.734 MB LDB: ============== END OF LOAD BALANCING =============== 11676.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11676.5 PRESSURE: 4457000 -150.825 156.302 78.0984 156.303 -253.169 -17.8772 78.0998 -17.876 -1.03848 GPRESSURE: 4457000 -137.757 113.18 36.1411 217.341 -189.451 -64.6852 55.4203 -29.6671 22.1739 PRESSAVG: 4457000 15.2329 21.1361 -6.00788 21.1361 -26.4008 -8.49973 -6.00783 -8.49975 27.6659 GPRESSAVG: 4457000 15.0564 21.1607 -5.85778 21.4125 -26.4618 -8.59534 -5.89578 -8.15737 27.9639 TIMING: 4457000 CPU: 11674.8, 0.00258918/step Wall: 11674.8, 0.00258918/step, 3.98661 hours remaining, 205.320312 MB of memory in use. ENERGY: 4457000 664.8045 1881.4452 1836.1641 102.8966 -212648.9473 17766.1573 0.0000 0.0000 34574.0591 -155823.4205 299.3103 -190397.4796 -155728.5057 299.4277 -135.0109 -101.6783 561121.4983 5.4993 5.5195 PRESSURE: 4458000 -151.689 -50.8503 25.5379 -50.8501 -59.3615 -39.4908 25.5375 -39.4895 -69.856 GPRESSURE: 4458000 -117.031 -109.926 -47.1495 -72.0111 -43.532 21.3106 78.1004 -90.1077 -28.7412 PRESSAVG: 4458000 -12.1596 -5.44131 27.9463 -5.44131 9.37873 1.33784 27.9463 1.33779 8.69553 GPRESSAVG: 4458000 -12.0304 -5.64296 28.0598 -6.26766 9.56388 1.58305 28.0229 1.14307 8.19793 TIMING: 4458000 CPU: 11677.4, 0.00257159/step Wall: 11677.4, 0.00257159/step, 3.95882 hours remaining, 205.320312 MB of memory in use. ENERGY: 4458000 641.8698 1882.2106 1850.8261 113.3413 -213338.4397 18265.0643 0.0000 0.0000 34634.8251 -155950.3026 299.8363 -190585.1276 -155855.7683 298.9946 -93.6353 -63.1014 563165.2081 1.9715 1.9105 PRESSURE: 4459000 -506.808 -181.894 14.2426 -181.894 -220.673 -152.668 14.2427 -152.667 -357.188 GPRESSURE: 4459000 -438.603 -232.901 -18.1263 -178.604 -232.481 -80.6622 8.02514 -78.9395 -313.09 PRESSAVG: 4459000 -28.3598 13.0908 11.2996 13.0908 42.6779 -1.61132 11.2996 -1.61132 -13.8557 GPRESSAVG: 4459000 -28.4063 13.1667 11.3324 13.7128 42.5182 -1.47275 11.3016 -2.12933 -13.5356 TIMING: 4459000 CPU: 11679.9, 0.00257206/step Wall: 11679.9, 0.00257206/step, 3.95883 hours remaining, 205.320312 MB of memory in use. ENERGY: 4459000 643.5142 1875.0230 1834.8127 108.0477 -212689.7671 17652.6930 0.0000 0.0000 34702.8731 -155872.8035 300.4254 -190575.6766 -155778.3536 299.1428 -361.5564 -328.0578 562875.9607 0.1541 0.1921 PRESSURE: 4460000 -284.953 -113.685 195.278 -113.685 -259.965 -65.7976 195.277 -65.7966 -210.503 GPRESSURE: 4460000 -240.428 -37.378 164.683 -144.252 -206.768 -14.3517 254.827 -101.807 -206.381 PRESSAVG: 4460000 7.95687 -4.76321 19.5513 -4.76319 -9.48224 20.1571 19.5513 20.1571 19.2215 GPRESSAVG: 4460000 7.89549 -4.79544 19.1803 -5.00022 -9.19594 20.2552 19.8133 20.7771 19.0206 TIMING: 4460000 CPU: 11682.5, 0.00257105/step Wall: 11682.5, 0.00257105/step, 3.95656 hours remaining, 205.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4460000 659.5506 1906.0945 1822.5109 102.3989 -212731.3199 17830.6377 0.0000 0.0000 34784.3418 -155625.7855 301.1307 -190410.1272 -155531.0685 299.8128 -251.8068 -217.8590 562608.4447 5.8987 5.9067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4460000 WRITING COORDINATES TO RESTART FILE AT STEP 4460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11686.6 LDB: ============== END OF LOAD BALANCING =============== 11686.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11686.6 LDB: ============= START OF LOAD BALANCING ============== 11686.9 LDB: Largest compute 5786 load 0.025267 is 21.1% of average load 0.119656 LDB: Average compute 0.001356 is 1.1% of average load 0.119656 LDB: TIME 11686.9 LOAD: AVG 0.119656 MAX 0.166217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.195 MB LDB: TIME 11686.9 LOAD: AVG 0.119656 MAX 0.166217 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.195 MB LDB: TIME 11686.9 LOAD: AVG 0.119656 MAX 0.166217 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.195 MB LDB: ============== END OF LOAD BALANCING =============== 11686.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11686.9 PRESSURE: 4461000 -44.8996 69.8412 74.034 69.8427 -2.25768 75.2458 74.0352 75.2452 -183.889 GPRESSURE: 4461000 35.4277 48.2203 52.2848 87.5168 -17.3034 67.5198 17.318 118.163 -138.471 PRESSAVG: 4461000 25.9881 -10.7744 49.0419 -10.7744 -24.4452 -1.76422 49.0419 -1.76425 -5.35508 GPRESSAVG: 4461000 25.9805 -10.6881 49.2568 -10.8922 -24.3847 -2.18109 48.808 -1.69312 -5.4103 TIMING: 4461000 CPU: 11685.2, 0.00265708/step Wall: 11685.2, 0.00265708/step, 4.08821 hours remaining, 206.292969 MB of memory in use. ENERGY: 4461000 637.0151 1926.6935 1859.3828 110.1433 -213079.0563 18153.7914 0.0000 0.0000 34435.1007 -155956.9294 298.1073 -190392.0301 -155863.9502 298.9683 -77.0153 -40.1157 562091.5233 -1.2707 -1.2715 PRESSURE: 4462000 -138.141 -23.9757 67.477 -23.9759 70.6384 71.0282 67.4764 71.0274 -209.964 GPRESSURE: 4462000 -84.9746 -6.21913 9.28253 12.3872 103.741 -20.0968 157.726 45.2632 -185.448 PRESSAVG: 4462000 10.5325 -12.9654 -10.3797 -12.9654 -17.0654 22.9056 -10.3797 22.9056 3.46645 GPRESSAVG: 4462000 10.5946 -13.2979 -10.2862 -12.6671 -17.3442 23.6861 -10.1574 22.6137 3.67447 TIMING: 4462000 CPU: 11687.7, 0.00256948/step Wall: 11687.7, 0.00256948/step, 3.95272 hours remaining, 206.292969 MB of memory in use. ENERGY: 4462000 629.8028 1877.8470 1831.3422 104.4398 -212912.9292 18142.4304 0.0000 0.0000 34522.4526 -155804.6145 298.8635 -190327.0670 -155709.0300 298.8991 -92.4891 -55.5605 562104.1958 -1.0221 -1.0250 PRESSURE: 4463000 -3.11525 86.5258 27.7234 86.5247 -38.8386 -81.0612 27.7236 -81.06 37.1821 GPRESSURE: 4463000 -0.983864 56.5782 151.671 82.4869 -23.5282 -89.0151 -77.6949 -178.36 117.608 PRESSAVG: 4463000 26.6113 17.5289 5.9123 17.529 -37.4895 -20.33 5.91232 -20.33 12.7456 GPRESSAVG: 4463000 26.6805 17.8881 6.34478 17.4554 -37.5425 -20.7323 5.23054 -20.2595 12.6003 TIMING: 4463000 CPU: 11690.3, 0.0025663/step Wall: 11690.3, 0.0025663/step, 3.94711 hours remaining, 206.292969 MB of memory in use. ENERGY: 4463000 651.7205 1891.6628 1876.2618 110.2224 -212955.1459 18220.3478 0.0000 0.0000 34707.9742 -155496.9565 300.4696 -190204.9307 -155406.4090 299.3575 -1.5906 31.0319 561875.0579 0.6225 0.5795 PRESSURE: 4464000 -151.116 -133.926 -168.874 -133.927 -117.911 76.1908 -168.874 76.1931 -391.193 GPRESSURE: 4464000 -155.343 -147.992 -107.716 -127.548 -64.568 47.7339 -71.7269 134.835 -338.014 PRESSAVG: 4464000 17.7073 -31.8163 25.3473 -31.8163 5.71626 6.99823 25.3473 6.9982 -10.4721 GPRESSAVG: 4464000 17.7654 -31.59 25.1559 -31.8458 5.50841 6.68131 25.6933 7.67022 -10.4148 TIMING: 4464000 CPU: 11692.9, 0.00256929/step Wall: 11692.9, 0.00256929/step, 3.951 hours remaining, 206.292969 MB of memory in use. ENERGY: 4464000 656.4824 1907.9763 1848.2515 112.1574 -212537.5688 17761.1489 0.0000 0.0000 34505.9351 -155745.6173 298.7205 -190251.5524 -155648.8423 299.6104 -220.0732 -185.9750 562284.1339 4.3171 4.2863 LDB: ============= START OF LOAD BALANCING ============== 11696.9 LDB: ============== END OF LOAD BALANCING =============== 11696.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11696.9 LDB: ============= START OF LOAD BALANCING ============== 11697.1 LDB: Largest compute 5786 load 0.023891 is 20.0% of average load 0.119625 LDB: Average compute 0.001356 is 1.1% of average load 0.119625 LDB: TIME 11697.1 LOAD: AVG 0.119625 MAX 0.167089 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 11697.1 LOAD: AVG 0.119625 MAX 0.167089 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: TIME 11697.1 LOAD: AVG 0.119625 MAX 0.167089 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11697.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11697.2 PRESSURE: 4465000 128.004 -103.704 -25.4346 -103.705 45.7887 -165.601 -25.4345 -165.601 38.2852 GPRESSURE: 4465000 164.047 -136.481 -99.8251 -95.106 77.4044 -228.447 9.61946 -120.098 67.1302 PRESSAVG: 4465000 -22.8396 10.1174 -7.70405 10.1174 12.0827 21.0595 -7.70404 21.0595 10.8369 GPRESSAVG: 4465000 -22.8899 9.99508 -7.85002 10.0621 12.071 21.8663 -7.65589 20.5364 10.7121 TIMING: 4465000 CPU: 11695.4, 0.0025846/step Wall: 11695.4, 0.0025846/step, 3.97382 hours remaining, 205.992188 MB of memory in use. ENERGY: 4465000 630.5196 1961.3262 1835.9191 98.7623 -212883.4021 18155.0355 0.0000 0.0000 34514.1893 -155687.6503 298.7920 -190201.8396 -155600.3097 299.5802 70.6925 102.8605 560174.0880 0.0267 -0.0356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4465000 WRITING COORDINATES TO RESTART FILE AT STEP 4465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4466000 189.265 -64.8081 -54.2894 -64.8077 222.684 120.231 -54.2893 120.23 56.2588 GPRESSURE: 4466000 193.293 -46.2555 -28.906 -62.2974 261.498 186.843 -47.0318 27.1978 113.216 PRESSAVG: 4466000 20.7542 -1.0593 10.3461 -1.05933 7.63728 -2.69469 10.3461 -2.69468 7.34677 GPRESSAVG: 4466000 20.6524 -1.09003 10.121 -1.18347 7.79352 -2.96527 10.9858 -2.451 7.2697 TIMING: 4466000 CPU: 11698.1, 0.00262205/step Wall: 11698.1, 0.00262205/step, 4.03068 hours remaining, 206.191406 MB of memory in use. ENERGY: 4466000 604.1489 1927.9055 1821.7930 107.1002 -212966.2049 18290.9571 0.0000 0.0000 34601.4796 -155612.8206 299.5477 -190214.3003 -155517.0072 299.5340 156.0692 189.3358 560292.4339 11.9128 11.9052 PRESSURE: 4467000 -51.9588 214.993 -151.07 214.992 -50.1489 -96.5498 -151.071 -96.5504 -46.1919 GPRESSURE: 4467000 16.5231 213.284 -159.359 130.773 -46.7544 -88.3455 -86.3249 -100.871 -10.4665 PRESSAVG: 4467000 -23.4906 -12.2833 -17.864 -12.2833 -3.2364 6.71108 -17.864 6.71111 8.58251 GPRESSAVG: 4467000 -23.2961 -12.1374 -17.8474 -12.4514 -3.45844 6.35805 -18.4325 6.8906 8.82657 TIMING: 4467000 CPU: 11700.6, 0.00257876/step Wall: 11700.6, 0.00257876/step, 3.96341 hours remaining, 206.191406 MB of memory in use. ENERGY: 4467000 619.9090 1807.7708 1844.2158 107.9953 -213170.6021 18222.3142 0.0000 0.0000 34500.0695 -156068.3275 298.6698 -190568.3971 -155974.4772 298.9305 -49.4332 -13.5659 562810.9893 -6.0482 -5.9760 PRESSURE: 4468000 -39.5884 116.402 77.0266 116.404 -195.68 117.216 77.0267 117.216 17.3841 GPRESSURE: 4468000 -22.576 88.9852 137.082 152.228 -160.033 41.6258 17.6482 118.738 65.5697 PRESSAVG: 4468000 -12.281 18.8352 12.6381 18.8352 -8.95929 3.3954 12.6381 3.39535 14.7975 GPRESSAVG: 4468000 -12.3793 18.7485 12.5488 18.9797 -8.94756 3.82072 12.4336 2.74724 14.8912 TIMING: 4468000 CPU: 11703.2, 0.00257155/step Wall: 11703.2, 0.00257155/step, 3.95162 hours remaining, 206.191406 MB of memory in use. ENERGY: 4468000 633.5161 1853.9957 1836.0820 101.0876 -213250.4192 18044.9632 0.0000 0.0000 34899.2972 -155881.4774 302.1259 -190780.7746 -155791.8271 298.1456 -72.6282 -39.0131 560912.3964 -2.1476 -2.1452 LDB: ============= START OF LOAD BALANCING ============== 11707.2 LDB: ============== END OF LOAD BALANCING =============== 11707.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11707.2 LDB: ============= START OF LOAD BALANCING ============== 11707.5 LDB: Largest compute 5786 load 0.025340 is 21.2% of average load 0.119595 LDB: Average compute 0.001365 is 1.1% of average load 0.119595 LDB: TIME 11707.5 LOAD: AVG 0.119595 MAX 0.165611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.793 MB LDB: TIME 11707.5 LOAD: AVG 0.119595 MAX 0.165611 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.867 MB LDB: TIME 11707.5 LOAD: AVG 0.119595 MAX 0.165611 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.867 MB LDB: ============== END OF LOAD BALANCING =============== 11707.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11707.5 PRESSURE: 4469000 50.5773 -58.994 -56.1245 -58.9946 -47.3944 139.301 -56.1246 139.3 -159.715 GPRESSURE: 4469000 89.9626 -105.72 -0.434757 -100.218 -19.2496 169.238 -38.9541 111.732 -124.576 PRESSAVG: 4469000 1.58064 49.2402 -11.4025 49.2402 -10.5212 10.4881 -11.4025 10.4881 1.40016 GPRESSAVG: 4469000 1.59414 49.6233 -11.2404 48.6734 -10.4965 10.3689 -11.12 10.8518 1.32865 TIMING: 4469000 CPU: 11705.8, 0.00258824/step Wall: 11705.8, 0.00258824/step, 3.97654 hours remaining, 206.761719 MB of memory in use. ENERGY: 4469000 659.4069 1906.4210 1826.2026 90.9241 -213390.3522 18426.2700 0.0000 0.0000 34522.2541 -155958.8736 298.8618 -190481.1276 -155865.2114 298.6604 -52.1775 -17.9542 560618.4079 -2.5135 -2.5246 PRESSURE: 4470000 -56.5749 61.8422 48.3265 61.8418 -7.09428 -186.986 48.3256 -186.986 -169.784 GPRESSURE: 4470000 9.93513 52.0181 7.08018 28.9378 -32.1309 -137.12 106.725 -216.652 -112.787 PRESSAVG: 4470000 28.7477 -6.5296 -15.4534 -6.52957 -19.1846 -5.69675 -15.4535 -5.69674 -16.5173 GPRESSAVG: 4470000 28.6502 -6.77582 -15.435 -6.06442 -19.4279 -5.68531 -15.8144 -5.80662 -16.2396 TIMING: 4470000 CPU: 11708.4, 0.0025751/step Wall: 11708.4, 0.0025751/step, 3.95564 hours remaining, 206.964844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4470000 646.9468 1910.7347 1842.3646 99.3923 -213230.0341 18101.4162 0.0000 0.0000 34686.4509 -155942.7286 300.2833 -190629.1795 -155843.0208 298.4911 -77.8179 -44.9942 561862.3279 -2.3181 -2.3391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4470000 WRITING COORDINATES TO RESTART FILE AT STEP 4470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4471000 -102.492 -30.8163 -94.8665 -30.8166 19.6695 -111.921 -94.866 -111.921 -24.1294 GPRESSURE: 4471000 -48.9906 -11.9076 -64.2324 -11.3642 41.958 -38.5231 -99.3007 -41.4233 12.0923 PRESSAVG: 4471000 -40.8395 7.34034 -8.25714 7.34034 8.16894 -16.39 -8.25716 -16.39 42.9951 GPRESSAVG: 4471000 -40.8189 7.16086 -8.64754 7.46649 8.27259 -16.6278 -8.14485 -16.3694 43.0012 TIMING: 4471000 CPU: 11712, 0.0035877/step Wall: 11712, 0.0035877/step, 5.5101 hours remaining, 206.964844 MB of memory in use. ENERGY: 4471000 648.3008 1898.3217 1834.6055 114.4281 -213120.1993 18144.9658 0.0000 0.0000 34581.9929 -155897.5846 299.3790 -190479.5774 -155803.9236 298.4572 -35.6506 1.6866 562643.3688 3.4415 3.4849 PRESSURE: 4472000 45.7177 -7.90888 -163.247 -7.90918 -156.373 -39.202 -163.248 -39.203 81.515 GPRESSURE: 4472000 58.1971 29.5639 -201.471 -28.7884 -124.963 -137.515 -128.582 47.6097 144.226 PRESSAVG: 4472000 -2.84955 -1.21773 16.7503 -1.21776 -1.0845 20.3329 16.7503 20.3329 14.1891 GPRESSAVG: 4472000 -2.8367 -1.17711 17.0311 -1.17608 -0.762952 20.1138 16.7704 20.4924 13.9928 TIMING: 4472000 CPU: 11714.5, 0.00257243/step Wall: 11714.5, 0.00257243/step, 3.95011 hours remaining, 206.964844 MB of memory in use. ENERGY: 4472000 661.1778 1912.2790 1840.6673 118.2031 -212883.2895 18209.6707 0.0000 0.0000 34490.0793 -155651.2124 298.5833 -190141.2916 -155555.6621 299.2359 -9.7133 25.8199 561795.2958 3.4183 3.4644 LDB: ============= START OF LOAD BALANCING ============== 11718.6 LDB: ============== END OF LOAD BALANCING =============== 11718.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11718.6 LDB: ============= START OF LOAD BALANCING ============== 11718.8 LDB: Largest compute 5786 load 0.024115 is 20.2% of average load 0.119593 LDB: Average compute 0.001360 is 1.1% of average load 0.119593 LDB: TIME 11718.8 LOAD: AVG 0.119593 MAX 0.168718 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.75 MB LDB: TIME 11718.8 LOAD: AVG 0.119593 MAX 0.168718 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.75 MB LDB: TIME 11718.8 LOAD: AVG 0.119593 MAX 0.168718 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11718.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11718.8 PRESSURE: 4473000 -38.9686 -7.17262 98.4016 -7.17157 -38.6086 53.6232 98.4018 53.6229 -226.599 GPRESSURE: 4473000 -34.9719 -16.2492 95.3471 6.5678 23.1926 -30.3012 94.5221 176.628 -194.435 PRESSAVG: 4473000 -5.6743 30.3563 8.11089 30.3563 10.5239 -15.6359 8.11091 -15.6359 -8.64953 GPRESSAVG: 4473000 -5.57239 30.0067 8.01871 30.4093 10.4529 -14.8503 8.18355 -16.0211 -8.63707 TIMING: 4473000 CPU: 11717.1, 0.00258799/step Wall: 11717.1, 0.00258799/step, 3.97329 hours remaining, 204.605469 MB of memory in use. ENERGY: 4473000 681.4328 1845.8910 1835.3400 103.0902 -212822.9053 18113.3425 0.0000 0.0000 34444.6077 -155799.2011 298.1896 -190243.8088 -155702.7003 299.0040 -101.3920 -68.7382 563064.6964 -1.2667 -1.2522 PRESSURE: 4474000 -12.9729 -136.459 -81.2383 -136.459 -12.0246 47.7892 -81.2394 47.788 97.6992 GPRESSURE: 4474000 20.9235 -192.138 -6.24108 -63.6514 3.69329 87.4983 -97.3147 40.4965 154.815 PRESSAVG: 4474000 -35.903 4.63646 -3.4041 4.63642 59.34 3.59406 -3.40412 3.59404 -31.9931 GPRESSAVG: 4474000 -35.9113 4.84908 -3.36421 4.36243 59.2073 2.94057 -3.83541 3.96129 -31.9698 TIMING: 4474000 CPU: 11719.7, 0.00258119/step Wall: 11719.7, 0.00258119/step, 3.96213 hours remaining, 204.808594 MB of memory in use. ENERGY: 4474000 622.7623 1822.3905 1851.0911 95.2390 -212554.4526 18024.2924 0.0000 0.0000 34596.2576 -155542.4197 299.5025 -190138.6773 -155445.2003 299.2448 24.2339 59.8107 561689.6525 -2.8521 -2.8913 PRESSURE: 4475000 38.8251 -44.9128 -74.4273 -44.9134 -132.305 120.235 -74.4268 120.236 -107.21 GPRESSURE: 4475000 83.5056 -103.135 -130.696 -18.8529 -133.412 150.408 -24.7872 86.6502 -53.3994 PRESSAVG: 4475000 -17.2182 -20.0104 0.176707 -20.0104 28.2207 -5.96834 0.17672 -5.96837 -0.290195 GPRESSAVG: 4475000 -16.9199 -19.6816 -0.0620279 -20.1781 28.5188 -5.88253 0.044451 -6.3511 -0.610502 TIMING: 4475000 CPU: 11722.3, 0.00257676/step Wall: 11722.3, 0.00257676/step, 3.95461 hours remaining, 204.808594 MB of memory in use. ENERGY: 4475000 636.3833 1872.4464 1805.9493 110.5237 -212584.2280 18061.6810 0.0000 0.0000 34337.0461 -155760.1981 297.2584 -190097.2442 -155668.3994 299.0331 -66.8965 -34.4352 564362.2385 3.5708 3.6628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4475000 WRITING COORDINATES TO RESTART FILE AT STEP 4475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4476000 -177.617 -35.2677 50.6626 -35.2656 -182.829 12.4059 50.6626 12.406 9.79771 GPRESSURE: 4476000 -127.838 -35.6676 92.7679 -19.8528 -130.458 90.3152 -60.465 -52.2618 4.62987 PRESSAVG: 4476000 -27.5285 24.0188 16.6718 24.0188 26.4763 13.034 16.6718 13.034 -1.45453 GPRESSAVG: 4476000 -27.7799 23.5415 16.4735 24.592 26.6033 12.7478 16.7434 13.4008 -1.1585 TIMING: 4476000 CPU: 11724.9, 0.00265991/step Wall: 11724.9, 0.00265991/step, 4.08149 hours remaining, 204.808594 MB of memory in use. ENERGY: 4476000 668.3729 1844.2887 1846.6334 113.3444 -212929.4953 18083.0808 0.0000 0.0000 34321.3184 -156052.4567 297.1223 -190373.7752 -155956.9300 298.6341 -116.8828 -84.5556 561723.5064 -0.8356 -0.7784 LDB: ============= START OF LOAD BALANCING ============== 11729 LDB: ============== END OF LOAD BALANCING =============== 11729 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11729 LDB: ============= START OF LOAD BALANCING ============== 11729.2 LDB: Largest compute 5786 load 0.024365 is 20.4% of average load 0.119712 LDB: Average compute 0.001359 is 1.1% of average load 0.119712 LDB: TIME 11729.2 LOAD: AVG 0.119712 MAX 0.166009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.832 MB LDB: TIME 11729.2 LOAD: AVG 0.119712 MAX 0.166009 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.836 MB LDB: TIME 11729.2 LOAD: AVG 0.119712 MAX 0.166009 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11729.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11729.2 PRESSURE: 4477000 92.8444 58.8969 -21.0409 58.8983 71.9655 1.98659 -21.0396 1.98697 -40.7686 GPRESSURE: 4477000 70.4625 124.437 -46.7021 -4.99897 149.139 112.661 -68.6175 -120.074 1.81742 PRESSAVG: 4477000 -32.0846 11.3016 -26.6809 11.3017 9.25134 28.1501 -26.6809 28.1501 23.3475 GPRESSAVG: 4477000 -31.7953 11.876 -26.7045 10.86 9.12378 28.6262 -26.7593 27.8316 23.2473 TIMING: 4477000 CPU: 11727.5, 0.00258862/step Wall: 11727.5, 0.00258862/step, 3.97137 hours remaining, 206.023438 MB of memory in use. ENERGY: 4477000 613.5376 1860.1055 1835.5030 105.1872 -213315.4882 18411.6085 0.0000 0.0000 34761.0823 -155728.4641 300.9294 -190489.5464 -155633.5274 298.9327 41.3471 73.8063 562270.0340 0.1714 0.1919 PRESSURE: 4478000 -138.149 -103.536 -217.314 -103.536 72.1456 -11.8101 -217.313 -11.8113 75.3319 GPRESSURE: 4478000 -90.2244 -213.061 -187.636 -116.971 124.131 29.8008 -180.513 8.20251 75.0829 PRESSAVG: 4478000 -12.4678 5.69682 -8.3862 5.69675 22.3528 3.42809 -8.38624 3.42806 -25.0136 GPRESSAVG: 4478000 -12.3823 5.57259 -8.9538 5.85484 22.4584 3.38675 -8.30308 3.31599 -25.075 TIMING: 4478000 CPU: 11730.1, 0.0025758/step Wall: 11730.1, 0.0025758/step, 3.95099 hours remaining, 206.023438 MB of memory in use. ENERGY: 4478000 670.5773 1926.5311 1822.1751 109.3766 -212747.2764 18053.1517 0.0000 0.0000 34764.9479 -155400.5166 300.9628 -190165.4646 -155303.3540 299.5769 3.1095 36.3297 561420.3158 -5.0429 -4.9996 PRESSURE: 4479000 73.9591 88.7252 -101.614 88.7248 18.7291 -68.6946 -101.615 -68.6941 -319.802 GPRESSURE: 4479000 35.9995 47.4649 -178.615 101.763 70.037 9.23912 -70.1978 -72.4145 -236.612 PRESSAVG: 4479000 -39.4815 -21.388 -9.07381 -21.388 42.203 30.5438 -9.07385 30.5439 -8.4911 GPRESSAVG: 4479000 -39.5487 -21.4349 -8.43459 -21.0686 42.3509 30.3746 -9.51506 30.5019 -8.30412 TIMING: 4479000 CPU: 11732.7, 0.00257161/step Wall: 11732.7, 0.00257161/step, 3.94385 hours remaining, 206.023438 MB of memory in use. ENERGY: 4479000 645.5678 1901.6949 1848.6141 114.2795 -213046.5882 18135.0691 0.0000 0.0000 34685.5431 -155715.8196 300.2754 -190401.3627 -155615.7401 300.4982 -75.7045 -43.5251 562386.8195 -1.9232 -1.8340 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4480000 WRITING COORDINATES TO RESTART FILE AT STEP 4480000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4480000 -303.571 75.8918 -19.7699 75.8929 13.8181 -36.177 -19.7704 -36.1766 -161.538 GPRESSURE: 4480000 -229.296 73.4041 27.8828 -13.595 2.65926 29.1803 -3.84438 -78.9453 -130.274 PRESSAVG: 4480000 -14.4845 27.8925 -5.14744 27.8925 46.2549 -11.3842 -5.14747 -11.3842 -34.9716 GPRESSAVG: 4480000 -14.1899 28.3927 -5.21643 27.902 45.9661 -11.7096 -4.85031 -10.888 -35.1075 TIMING: 4480000 CPU: 11735.5, 0.00283547/step Wall: 11735.5, 0.00283547/step, 4.34772 hours remaining, 206.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4480000 623.0539 1879.4615 1845.2990 93.6004 -212664.8804 17904.5998 0.0000 0.0000 34623.7871 -155695.0787 299.7408 -190318.8658 -155594.8535 300.2317 -150.4302 -118.9704 563561.9446 -1.0671 -1.1104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4480000 WRITING VELOCITIES TO RESTART FILE AT STEP 4480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11739.5 LDB: ============== END OF LOAD BALANCING =============== 11739.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11739.5 LDB: ============= START OF LOAD BALANCING ============== 11739.8 LDB: Largest compute 5786 load 0.025416 is 21.2% of average load 0.119639 LDB: Average compute 0.001362 is 1.1% of average load 0.119639 LDB: TIME 11739.8 LOAD: AVG 0.119639 MAX 0.16673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.121 MB LDB: TIME 11739.8 LOAD: AVG 0.119639 MAX 0.16673 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.121 MB LDB: TIME 11739.8 LOAD: AVG 0.119639 MAX 0.16673 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.121 MB LDB: ============== END OF LOAD BALANCING =============== 11739.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11739.8 PRESSURE: 4481000 63.3549 12.535 -184.781 12.5362 -332.151 -244.91 -184.781 -244.91 -155.804 GPRESSURE: 4481000 99.9001 -34.4275 -226.659 27.8271 -325.802 -246.381 -236.166 -207.046 -102.091 PRESSAVG: 4481000 2.01291 -15.3734 -9.13241 -15.3734 1.02352 -6.27353 -9.13239 -6.27359 6.49731 GPRESSAVG: 4481000 1.63942 -15.2849 -9.41734 -15.4782 1.28633 -5.86015 -8.8644 -6.35026 6.66175 TIMING: 4481000 CPU: 11738.1, 0.00259881/step Wall: 11738.1, 0.00259881/step, 3.98412 hours remaining, 205.953125 MB of memory in use. ENERGY: 4481000 644.0561 1933.2750 1830.9711 103.9535 -212862.7639 17921.6996 0.0000 0.0000 34536.2035 -155892.6050 298.9826 -190428.8086 -155800.3254 298.9550 -141.5333 -109.3309 561897.9297 3.1779 3.1958 PRESSURE: 4482000 -129.851 35.0117 -20.1905 35.0104 -96.3485 203.241 -20.1895 203.242 3.83101 GPRESSURE: 4482000 -82.5308 15.0263 82.1212 64.4129 -45.1818 170.741 34.9663 143.205 6.71929 PRESSAVG: 4482000 13.5229 -14.1557 4.076 -14.1557 -23.1931 -15.3826 4.07605 -15.3827 21.7807 GPRESSAVG: 4482000 13.3203 -14.6888 4.50579 -14.2048 -22.8457 -15.4609 4.18812 -15.3719 21.7039 TIMING: 4482000 CPU: 11740.7, 0.00256934/step Wall: 11740.7, 0.00256934/step, 3.93823 hours remaining, 206.117188 MB of memory in use. ENERGY: 4482000 648.5088 1916.8046 1830.4182 112.6813 -213048.4468 18206.4507 0.0000 0.0000 34570.2877 -155763.2954 299.2776 -190333.5831 -155668.7004 299.2717 -74.1230 -40.3311 562348.9852 4.0368 4.0595 PRESSURE: 4483000 193.164 -178.111 120.891 -178.109 211.208 43.9437 120.891 43.9426 156.334 GPRESSURE: 4483000 225.345 -180.124 142.922 -125.464 220.899 132.671 57.8804 -30.5081 208.489 PRESSAVG: 4483000 24.5886 30.6775 -8.30844 30.6776 -11.2738 35.567 -8.30842 35.567 -11.6697 GPRESSAVG: 4483000 25.0896 30.9704 -8.96143 30.9664 -11.5679 35.408 -8.31486 35.54 -11.8831 TIMING: 4483000 CPU: 11743.3, 0.00256749/step Wall: 11743.3, 0.00256749/step, 3.93468 hours remaining, 206.117188 MB of memory in use. ENERGY: 4483000 638.3037 1883.2098 1838.2673 107.3764 -213364.1311 18534.0822 0.0000 0.0000 34604.6933 -155758.1984 299.5755 -190362.8918 -155664.5852 298.8565 186.9017 218.2445 561901.2294 0.5484 0.5462 PRESSURE: 4484000 -49.6408 123.4 -64.9041 123.4 -94.8777 -56.2608 -64.9046 -56.2611 -81.0632 GPRESSURE: 4484000 -61.6211 143.339 -18.0586 102.251 -35.3987 -22.0555 -103.93 9.38973 -22.9024 PRESSAVG: 4484000 -12.7541 -0.0989256 -15.9373 -0.0989533 -1.81631 -20.5413 -15.9373 -20.5413 6.60784 GPRESSAVG: 4484000 -12.857 -0.139081 -15.9857 0.161288 -1.68423 -20.5485 -15.7993 -20.9094 6.82065 TIMING: 4484000 CPU: 11745.8, 0.00258074/step Wall: 11745.8, 0.00258074/step, 3.95426 hours remaining, 206.117188 MB of memory in use. ENERGY: 4484000 616.7247 1928.0942 1835.9961 111.3805 -212660.4990 17934.9124 0.0000 0.0000 34795.6484 -155437.7427 301.2286 -190233.3911 -155332.6336 299.3261 -75.1939 -39.9741 561753.5007 -2.6542 -2.5735 LDB: ============= START OF LOAD BALANCING ============== 11749.9 LDB: ============== END OF LOAD BALANCING =============== 11749.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11749.9 LDB: ============= START OF LOAD BALANCING ============== 11750.1 LDB: Largest compute 5786 load 0.025348 is 21.2% of average load 0.119781 LDB: Average compute 0.001354 is 1.1% of average load 0.119781 LDB: TIME 11750.1 LOAD: AVG 0.119781 MAX 0.169327 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.531 MB LDB: TIME 11750.1 LOAD: AVG 0.119781 MAX 0.169327 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.531 MB LDB: TIME 11750.1 LOAD: AVG 0.119781 MAX 0.169327 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11750.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11750.1 PRESSURE: 4485000 127.25 -53.9716 122.255 -53.9709 -265.465 94.11 122.255 94.1097 55.2472 GPRESSURE: 4485000 175.757 -64.1091 154.045 30.1224 -248.587 91.5717 102.186 104.588 99.295 PRESSAVG: 4485000 -4.22997 -2.05703 18.143 -2.05708 14.8074 -14.8443 18.143 -14.8443 -10.7176 GPRESSAVG: 4485000 -3.99365 -2.04343 18.1079 -2.17343 14.8097 -14.8537 17.8213 -14.5093 -10.9059 TIMING: 4485000 CPU: 11748.4, 0.00259077/step Wall: 11748.4, 0.00259077/step, 3.96892 hours remaining, 205.500000 MB of memory in use. ENERGY: 4485000 667.9164 1936.6105 1824.6742 116.0423 -213059.5721 18290.9965 0.0000 0.0000 34801.4343 -155421.8979 301.2787 -190223.3322 -155327.9399 299.8323 -27.6559 8.8219 562237.6774 -0.0467 -0.0300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4485000 WRITING COORDINATES TO RESTART FILE AT STEP 4485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4486000 81.5815 46.4897 11.8526 46.4902 -74.3481 -32.5124 11.8527 -32.5129 -147.093 GPRESSURE: 4486000 124.723 -17.2048 -44.5988 88.2222 -40.6429 -56.8603 -9.78997 -30.7485 -129.507 PRESSAVG: 4486000 -14.4626 0.868194 -4.79639 0.868183 -13.1439 9.65055 -4.7964 9.65055 13.1483 GPRESSAVG: 4486000 -14.5959 0.638232 -4.66719 0.834103 -13.376 9.66977 -4.59523 9.88632 13.1713 TIMING: 4486000 CPU: 11751, 0.0025924/step Wall: 11751, 0.0025924/step, 3.97069 hours remaining, 205.500000 MB of memory in use. ENERGY: 4486000 614.8696 1878.3631 1837.4812 104.5167 -212906.3805 18243.2155 0.0000 0.0000 34901.1615 -155326.7729 302.1420 -190227.9344 -155236.7313 300.3241 -46.6200 -15.1422 562707.8131 -4.8194 -4.9335 PRESSURE: 4487000 -8.43933 -72.945 118.655 -72.945 54.0499 19.4055 118.655 19.4042 -104.456 GPRESSURE: 4487000 38.2583 -59.08 101.85 49.6099 121.091 18.5284 139.274 -20.3666 -108.582 PRESSAVG: 4487000 -9.13531 6.33335 24.9234 6.33335 -9.7089 4.03263 24.9234 4.03255 21.8092 GPRESSAVG: 4487000 -9.01164 6.45922 24.8095 6.40458 -9.68566 3.83993 24.958 3.99193 21.5843 TIMING: 4487000 CPU: 11753.6, 0.00257501/step Wall: 11753.6, 0.00257501/step, 3.94334 hours remaining, 205.500000 MB of memory in use. ENERGY: 4487000 650.8624 1860.6303 1814.2123 108.7001 -212725.4587 18117.4372 0.0000 0.0000 34561.4575 -155612.1589 299.2012 -190173.6164 -155520.8702 299.9848 -19.6151 16.9226 562429.0274 0.9883 0.9623 PRESSURE: 4488000 -183.437 191.007 -13.7847 191.006 68.7537 -3.68336 -13.7845 -3.68275 -218.371 GPRESSURE: 4488000 -53.1355 236.969 -69.0675 133.15 62.6418 103.824 10.2622 -24.5679 -236.212 PRESSAVG: 4488000 -22.3118 13.746 -13.6046 13.746 18.425 -14.2567 -13.6046 -14.2567 -4.81604 GPRESSAVG: 4488000 -22.2193 13.3925 -13.5372 13.9099 18.3574 -14.1699 -13.5274 -14.3289 -4.74759 TIMING: 4488000 CPU: 11756.2, 0.00257122/step Wall: 11756.2, 0.00257122/step, 3.93683 hours remaining, 205.500000 MB of memory in use. ENERGY: 4488000 669.2571 1839.6251 1839.7764 96.2183 -212698.9203 17953.9490 0.0000 0.0000 34634.7079 -155665.3865 299.8353 -190300.0944 -155564.9863 299.4429 -111.0181 -75.5685 563030.4124 -2.9010 -2.8698 LDB: ============= START OF LOAD BALANCING ============== 11760.2 LDB: ============== END OF LOAD BALANCING =============== 11760.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11760.2 LDB: ============= START OF LOAD BALANCING ============== 11760.4 LDB: Largest compute 5786 load 0.023495 is 19.6% of average load 0.119733 LDB: Average compute 0.001359 is 1.1% of average load 0.119733 LDB: TIME 11760.5 LOAD: AVG 0.119733 MAX 0.171457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.238 MB LDB: TIME 11760.5 LOAD: AVG 0.119733 MAX 0.171457 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.316 MB LDB: TIME 11760.5 LOAD: AVG 0.119733 MAX 0.171457 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.316 MB LDB: ============== END OF LOAD BALANCING =============== 11760.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11760.5 PRESSURE: 4489000 15.5213 55.1434 41.2742 55.1413 -227.849 168.737 41.2748 168.736 21.2323 GPRESSURE: 4489000 33.2422 132.888 80.1814 54.3095 -202.397 68.3028 30.7054 272.266 71.6375 PRESSAVG: 4489000 21.9092 -12.3342 0.0435237 -12.3343 11.8262 6.92338 0.0435545 6.9234 -45.5353 GPRESSAVG: 4489000 21.7605 -11.9986 0.229756 -12.2235 12.1001 6.84265 0.215132 6.75833 -45.7195 TIMING: 4489000 CPU: 11758.8, 0.00258864/step Wall: 11758.8, 0.00258864/step, 3.96277 hours remaining, 205.832031 MB of memory in use. ENERGY: 4489000 650.9733 1938.6329 1819.1346 103.1923 -212761.4967 18018.7701 0.0000 0.0000 34630.5884 -155600.2050 299.7997 -190230.7934 -155511.0671 299.3686 -63.6986 -32.5058 561383.9524 -3.9333 -3.9530 PRESSURE: 4490000 150.848 72.1573 79.5875 72.157 214.311 -114.893 79.5868 -114.892 139.686 GPRESSURE: 4490000 155.035 116.569 135.546 40.8655 265.586 -193.232 24.9829 -126.51 178.443 PRESSAVG: 4490000 29.3922 -11.9178 -4.24621 -11.9178 6.81199 -21.1891 -4.24619 -21.1892 -24.4629 GPRESSAVG: 4490000 28.9747 -12.2088 -4.35311 -11.5558 7.33862 -21.1367 -4.50372 -20.6683 -24.5578 TIMING: 4490000 CPU: 11761.3, 0.00257536/step Wall: 11761.3, 0.00257536/step, 3.94174 hours remaining, 206.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4490000 633.5705 1836.5368 1838.8318 110.9749 -212917.3220 18367.2487 0.0000 0.0000 34727.1966 -155402.9625 300.6360 -190130.1592 -155304.5935 300.1595 168.2816 199.6881 560615.9915 3.9137 3.9185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4490000 WRITING COORDINATES TO RESTART FILE AT STEP 4490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4491000 147.257 -177.05 41.5677 -177.051 -59.2108 -109.691 41.567 -109.691 36.3528 GPRESSURE: 4491000 150.579 -152.073 8.43205 -168.308 7.0366 -93.9489 28.6191 -115.664 78.3374 PRESSAVG: 4491000 -16.4286 -18.823 2.15349 -18.8231 -12.3827 -40.4973 2.15346 -40.4972 14.7822 GPRESSAVG: 4491000 -16.3395 -18.8768 2.41483 -19.1755 -12.9033 -40.5461 2.05017 -40.9742 14.974 TIMING: 4491000 CPU: 11764, 0.00265633/step Wall: 11764, 0.00265633/step, 4.06492 hours remaining, 206.035156 MB of memory in use. ENERGY: 4491000 603.5888 1928.8727 1839.2987 109.2873 -213123.8865 18211.6612 0.0000 0.0000 34656.2686 -155774.9093 300.0220 -190431.1778 -155682.9023 300.0761 41.4664 78.6509 561061.4467 -4.6764 -4.7563 PRESSURE: 4492000 -102.19 -58.5651 87.7724 -58.5652 -146.535 -98.2683 87.7728 -98.2681 -131.19 GPRESSURE: 4492000 -72.356 -172.319 26.1175 -39.9898 -118.763 -154.603 172.922 -144.294 -82.6375 PRESSAVG: 4492000 5.67829 -8.43 19.1376 -8.43001 -7.5715 -5.21693 19.1376 -5.21695 10.0446 GPRESSAVG: 4492000 5.68433 -8.90679 18.8912 -8.3273 -7.53834 -5.79286 19.3955 -4.65434 9.97113 TIMING: 4492000 CPU: 11766.6, 0.00256807/step Wall: 11766.6, 0.00256807/step, 3.92915 hours remaining, 206.035156 MB of memory in use. ENERGY: 4492000 656.5724 1847.8302 1846.5497 108.3167 -212626.2436 17871.3584 0.0000 0.0000 34487.1753 -155808.4408 298.5581 -190295.6161 -155711.1831 299.0973 -126.6384 -91.2523 561215.6914 2.7171 2.7057 LDB: ============= START OF LOAD BALANCING ============== 11770.6 LDB: ============== END OF LOAD BALANCING =============== 11770.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11770.6 LDB: ============= START OF LOAD BALANCING ============== 11770.8 LDB: Largest compute 5786 load 0.023939 is 20.0% of average load 0.119648 LDB: Average compute 0.001358 is 1.1% of average load 0.119648 LDB: TIME 11770.8 LOAD: AVG 0.119648 MAX 0.170605 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.535 MB LDB: TIME 11770.8 LOAD: AVG 0.119648 MAX 0.170605 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.738 MB LDB: TIME 11770.8 LOAD: AVG 0.119648 MAX 0.170605 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11770.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11770.8 PRESSURE: 4493000 116.459 180.931 -131.613 180.93 71.5946 118.712 -131.614 118.712 -239.402 GPRESSURE: 4493000 109.123 194.535 -99.4678 191.654 164.909 152.978 -106.432 93.31 -229.61 PRESSAVG: 4493000 -37.7812 -34.2287 -5.52095 -34.2287 15.5324 10.6748 -5.52091 10.6747 11.6302 GPRESSAVG: 4493000 -37.783 -33.6371 -5.78187 -34.2709 15.3527 11.0412 -5.19985 10.3284 11.8209 TIMING: 4493000 CPU: 11769.1, 0.00259048/step Wall: 11769.1, 0.00259048/step, 3.96271 hours remaining, 205.937500 MB of memory in use. ENERGY: 4493000 667.9351 1903.9189 1828.3622 104.0297 -213148.2515 18298.2994 0.0000 0.0000 34605.3627 -155740.3434 299.5813 -190345.7061 -155639.2126 299.1878 -17.1164 14.8073 560857.5733 -3.5395 -3.5365 PRESSURE: 4494000 -69.784 -183.736 -30.6269 -183.735 -55.869 69.5315 -30.627 69.533 -229.798 GPRESSURE: 4494000 -43.4097 -245.393 -17.9927 -66.9523 -42.1088 58.9127 50.3746 110.727 -180.801 PRESSAVG: 4494000 -10.0451 -7.72718 -32.5873 -7.72717 -15.7449 -31.4649 -32.5873 -31.465 18.5186 GPRESSAVG: 4494000 -10.1589 -8.19627 -32.7835 -7.90301 -15.5238 -31.7571 -32.5925 -31.1383 18.1431 TIMING: 4494000 CPU: 11771.7, 0.00257379/step Wall: 11771.7, 0.00257379/step, 3.93647 hours remaining, 205.937500 MB of memory in use. ENERGY: 4494000 633.2068 1921.3399 1847.0980 118.9202 -212905.9602 18060.4560 0.0000 0.0000 34692.1805 -155632.7588 300.3329 -190324.9393 -155537.4644 299.5646 -118.4837 -88.7733 562665.5885 -2.4238 -2.5132 PRESSURE: 4495000 -90.5843 -95.7573 -30.7819 -95.7581 140.783 100.23 -30.781 100.229 13.432 GPRESSURE: 4495000 -52.8218 -76.2057 -145.486 -98.8991 166.995 2.57533 17.404 74.4929 54.9993 PRESSAVG: 4495000 -17.0794 -2.93713 -0.716044 -2.93717 -7.83573 13.4318 -0.716071 13.4318 30.5273 GPRESSAVG: 4495000 -17.2375 -2.43593 -0.487395 -2.91771 -7.6365 13.569 -1.02153 12.9436 30.4749 TIMING: 4495000 CPU: 11774.3, 0.00257634/step Wall: 11774.3, 0.00257634/step, 3.93966 hours remaining, 205.937500 MB of memory in use. ENERGY: 4495000 619.1147 1941.8591 1832.5117 113.9952 -213571.3496 18432.6904 0.0000 0.0000 34536.3189 -156094.8595 298.9836 -190631.1784 -155998.5757 299.1646 21.2102 56.3909 561988.6986 1.8707 1.8670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4495000 WRITING COORDINATES TO RESTART FILE AT STEP 4495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4496000 208.975 -8.94668 44.0768 -8.94496 157.507 74.033 44.0775 74.0329 34.2599 GPRESSURE: 4496000 175.802 -13.9511 64.0258 44.2882 226.417 -10.8128 -15.9355 64.1561 93.9563 PRESSAVG: 4496000 8.18498 -9.98574 -16.4988 -9.98571 -37.9164 -15.227 -16.4988 -15.2271 16.9865 GPRESSAVG: 4496000 8.2746 -10.1418 -16.0822 -9.89046 -37.8239 -15.0168 -16.1966 -14.6948 17.0374 TIMING: 4496000 CPU: 11776.9, 0.00263587/step Wall: 11776.9, 0.00263587/step, 4.02995 hours remaining, 205.937500 MB of memory in use. ENERGY: 4496000 655.2163 1899.6515 1826.2025 109.7513 -212727.0010 18439.7375 0.0000 0.0000 34074.3246 -155722.1173 294.9840 -189796.4419 -155620.3556 298.3008 133.5807 165.3918 564677.5375 -4.2483 -4.1706 LDB: ============= START OF LOAD BALANCING ============== 11781 LDB: ============== END OF LOAD BALANCING =============== 11781 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11781 LDB: ============= START OF LOAD BALANCING ============== 11781.2 LDB: Largest compute 5786 load 0.024425 is 20.4% of average load 0.119687 LDB: Average compute 0.001358 is 1.1% of average load 0.119687 LDB: TIME 11781.2 LOAD: AVG 0.119687 MAX 0.171856 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.684 MB LDB: TIME 11781.2 LOAD: AVG 0.119687 MAX 0.171856 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: TIME 11781.2 LOAD: AVG 0.119687 MAX 0.171856 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: ============== END OF LOAD BALANCING =============== 11781.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11781.2 PRESSURE: 4497000 120.72 26.0939 -9.26636 26.0928 159.124 -16.9951 -9.26595 -16.9954 -271.532 GPRESSURE: 4497000 140.744 -17.9114 49.5571 166.275 193.493 -46.1667 -32.5081 -5.48898 -233.975 PRESSAVG: 4497000 -26.4871 -3.13122 24.6998 -3.13118 22.0236 6.46429 24.6997 6.46425 1.72011 GPRESSAVG: 4497000 -26.2965 -3.44885 24.6382 -2.91158 21.7247 6.45367 24.8076 5.92638 1.80265 TIMING: 4497000 CPU: 11779.5, 0.0025829/step Wall: 11779.5, 0.0025829/step, 3.94825 hours remaining, 206.292969 MB of memory in use. ENERGY: 4497000 630.3993 1899.9665 1851.8899 116.7373 -213201.8257 18337.3574 0.0000 0.0000 34647.5454 -155717.9300 299.9465 -190365.4754 -155619.0411 299.1429 2.7708 33.4207 563336.7217 -0.9145 -0.9230 PRESSURE: 4498000 -214.912 78.4948 54.2673 78.4962 -5.11185 -22.4865 54.2675 -22.4858 40.974 GPRESSURE: 4498000 -163.129 150.723 99.6601 -43.8297 74.336 27.451 6.17397 -51.3061 5.32397 PRESSAVG: 4498000 -4.66573 -10.2298 -11.4294 -10.2298 -8.496 -3.74607 -11.4294 -3.74609 17.869 GPRESSAVG: 4498000 -4.80942 -10.138 -11.3484 -10.5881 -8.20668 -4.0635 -11.5538 -3.59659 17.9583 TIMING: 4498000 CPU: 11782.1, 0.00257144/step Wall: 11782.1, 0.00257144/step, 3.93002 hours remaining, 206.398438 MB of memory in use. ENERGY: 4498000 655.6970 1894.8090 1818.8687 120.1723 -212818.9371 18082.3716 0.0000 0.0000 34439.1776 -155807.8410 298.1426 -190247.0186 -155711.1406 299.2804 -59.6834 -27.8229 562577.4383 1.5691 1.6474 PRESSURE: 4499000 86.0177 -51.343 -38.6768 -51.3442 -50.4453 -19.7953 -38.6757 -19.7961 -178.172 GPRESSURE: 4499000 174.194 -57.0512 -69.1065 -29.9714 -34.8894 -68.2666 -93.6178 -23.9107 -181.763 PRESSAVG: 4499000 -25.679 -9.30988 -9.46672 -9.30981 15.5781 -5.55711 -9.46672 -5.55714 9.41551 GPRESSAVG: 4499000 -25.5248 -8.93282 -9.80328 -9.28501 15.7179 -5.36896 -9.6484 -5.46391 9.44191 TIMING: 4499000 CPU: 11784.7, 0.00257302/step Wall: 11784.7, 0.00257302/step, 3.93172 hours remaining, 206.398438 MB of memory in use. ENERGY: 4499000 670.2224 1916.4259 1841.7690 94.5543 -212680.6221 17938.3036 0.0000 0.0000 34518.1773 -155701.1696 298.8265 -190219.3469 -155601.6247 299.0015 -47.5333 -14.1529 561340.9845 -0.2285 -0.1216 PRESSURE: 4500000 -17.1516 -30.2146 33.0045 -30.2161 -247.242 -85.1015 33.0045 -85.1012 165.198 GPRESSURE: 4500000 42.3106 -10.7732 61.7166 -23.4387 -235.374 -14.5486 77.0425 -70.414 188.666 PRESSAVG: 4500000 -29.3121 -13.4415 -15.883 -13.4415 0.26202 14.3858 -15.883 14.3858 40.4702 GPRESSAVG: 4500000 -29.5654 -14.3245 -15.5712 -12.9678 0.295139 14.4591 -15.8364 14.0102 40.4948 TIMING: 4500000 CPU: 11787.2, 0.00257548/step Wall: 11787.2, 0.00257548/step, 3.93476 hours remaining, 206.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4500000 633.1228 1848.6436 1817.0744 107.8740 -213161.4698 18235.7617 0.0000 0.0000 34834.4464 -155684.5468 301.5645 -190518.9933 -155586.7735 299.3148 -33.0654 -1.4655 562968.5187 3.8067 3.7415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4500000 WRITING COORDINATES TO RESTART FILE AT STEP 4500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11791.3 LDB: ============== END OF LOAD BALANCING =============== 11791.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11791.3 LDB: ============= START OF LOAD BALANCING ============== 11791.5 LDB: Largest compute 5786 load 0.024485 is 20.5% of average load 0.119732 LDB: Average compute 0.001355 is 1.1% of average load 0.119732 LDB: TIME 11791.5 LOAD: AVG 0.119732 MAX 0.173255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.254 MB LDB: TIME 11791.5 LOAD: AVG 0.119732 MAX 0.173255 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.254 MB LDB: TIME 11791.5 LOAD: AVG 0.119732 MAX 0.173255 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11791.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11791.5 PRESSURE: 4501000 -182.223 29.428 -26.2204 29.4262 -230.922 138.245 -26.2207 138.244 -244.235 GPRESSURE: 4501000 -150.117 -8.12331 -84.1082 -16.7017 -195.744 187.212 -9.76407 136.616 -222.106 PRESSAVG: 4501000 8.38523 -0.661666 6.16257 -0.66161 3.96535 23.3185 6.16254 23.3185 -14.4117 GPRESSAVG: 4501000 8.46911 -0.523284 5.90121 -0.585358 3.6877 23.2665 6.34937 23.3185 -14.3251 TIMING: 4501000 CPU: 11789.8, 0.00260848/step Wall: 11789.8, 0.00260848/step, 3.98445 hours remaining, 205.726562 MB of memory in use. ENERGY: 4501000 631.4803 1862.1370 1812.0060 105.1163 -212583.6556 17867.9119 0.0000 0.0000 34410.2994 -155894.7048 297.8926 -190305.0042 -155793.9397 298.7018 -219.1267 -189.3223 564040.8616 -0.6870 -0.7228 PRESSURE: 4502000 -218.131 37.3925 -148.865 37.3915 -216.801 81.6976 -148.865 81.6977 48.6074 GPRESSURE: 4502000 -208.147 31.2011 -174.261 80.0219 -189.822 36.5647 -131.795 108.704 105.742 PRESSAVG: 4502000 8.54255 16.722 -6.76723 16.722 -21.4062 -2.20978 -6.7673 -2.20982 18.4576 GPRESSAVG: 4502000 8.32609 17.5138 -6.36935 16.3066 -21.0946 -1.51139 -6.96794 -2.56377 18.4011 TIMING: 4502000 CPU: 11792.4, 0.00257639/step Wall: 11792.4, 0.00257639/step, 3.93471 hours remaining, 206.027344 MB of memory in use. ENERGY: 4502000 651.5924 1846.7922 1838.6691 109.0873 -212657.0443 17976.1397 0.0000 0.0000 34629.8647 -155604.8989 299.7934 -190234.7636 -155514.3646 299.3099 -128.7751 -97.4092 563675.1673 1.8646 1.8775 PRESSURE: 4503000 134.707 57.2831 15.6538 57.2828 38.8668 -69.0062 15.6542 -69.0074 -61.1819 GPRESSURE: 4503000 161.859 -13.7399 14.3607 157.983 91.9253 -90.7442 48.741 -101.585 -35.3528 PRESSAVG: 4503000 -7.1094 5.22167 23.0718 5.22168 32.9731 -4.70264 23.0718 -4.70268 -10.7046 GPRESSAVG: 4503000 -6.93737 4.83863 22.9552 5.04863 32.6088 -5.51902 23.1999 -4.23659 -10.7223 TIMING: 4503000 CPU: 11795, 0.00257665/step Wall: 11795, 0.00257665/step, 3.9344 hours remaining, 206.066406 MB of memory in use. ENERGY: 4503000 621.9393 1869.7252 1825.7520 101.9130 -212719.2514 18093.3693 0.0000 0.0000 34415.5605 -155790.9921 297.9382 -190206.5526 -155698.1753 299.2283 37.4638 72.8103 562220.0901 5.0531 4.9831 PRESSURE: 4504000 211.619 124.781 70.6112 124.78 155.92 -42.635 70.6122 -42.6345 11.5897 GPRESSURE: 4504000 277.379 75.159 116.299 147.485 141.808 -25.6304 69.7981 -27.0666 57.9341 PRESSAVG: 4504000 8.51076 23.6523 -16.0234 23.6522 13.3566 12.953 -16.0233 12.9529 -15.5379 GPRESSAVG: 4504000 8.49615 23.4437 -15.7139 23.6491 13.4107 12.6862 -16.1026 13.0783 -15.4884 TIMING: 4504000 CPU: 11797.6, 0.00257732/step Wall: 11797.6, 0.00257732/step, 3.93471 hours remaining, 206.066406 MB of memory in use. ENERGY: 4504000 640.5223 1936.4755 1825.1413 118.3398 -213372.4851 18382.8220 0.0000 0.0000 34495.6429 -155973.5413 298.6314 -190469.1841 -155874.2083 299.1198 126.3763 159.0403 561009.2058 2.1098 2.1395 LDB: ============= START OF LOAD BALANCING ============== 11801.6 LDB: ============== END OF LOAD BALANCING =============== 11801.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11801.6 LDB: ============= START OF LOAD BALANCING ============== 11801.9 LDB: Largest compute 5786 load 0.022277 is 18.6% of average load 0.119700 LDB: Average compute 0.001357 is 1.1% of average load 0.119700 LDB: TIME 11801.9 LOAD: AVG 0.1197 MAX 0.177424 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.195 MB LDB: TIME 11801.9 LOAD: AVG 0.1197 MAX 0.177424 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.215 MB LDB: TIME 11801.9 LOAD: AVG 0.1197 MAX 0.177424 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.215 MB LDB: ============== END OF LOAD BALANCING =============== 11801.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11801.9 PRESSURE: 4505000 254.849 -94.9805 -3.34296 -94.9803 -133.511 64.2128 -3.3437 64.2104 52.6642 GPRESSURE: 4505000 273.141 -163.499 30.0969 -25.1779 -98.2607 -71.6855 -42.0935 90.9257 96.5446 PRESSAVG: 4505000 15.3747 -25.8168 13.0864 -25.8168 3.59303 -18.2123 13.0864 -18.2123 -18.7357 GPRESSAVG: 4505000 15.2353 -25.8169 12.913 -25.645 3.485 -18.2617 13.0882 -18.1956 -18.7211 TIMING: 4505000 CPU: 11800.2, 0.00259322/step Wall: 11800.2, 0.00259322/step, 3.95826 hours remaining, 205.167969 MB of memory in use. ENERGY: 4505000 637.9109 1880.7143 1857.6863 114.8587 -213417.0110 18446.2014 0.0000 0.0000 34497.5260 -155982.1135 298.6477 -190479.6394 -155888.0271 298.5335 58.0009 90.4751 562765.8647 0.0773 -0.0003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4505000 WRITING COORDINATES TO RESTART FILE AT STEP 4505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4506000 -134.408 111.292 -205.814 111.292 -35.8409 8.96606 -205.814 8.96561 -26.5231 GPRESSURE: 4506000 -137.773 101.559 -128.681 141.436 20.7694 37.5971 -285.476 -20.5543 24.8873 PRESSAVG: 4506000 8.99658 7.94066 16.0507 7.94067 23.038 6.01331 16.0507 6.01329 -25.0299 GPRESSAVG: 4506000 9.08866 8.10592 16.0886 7.6689 23.1293 6.23768 15.8982 5.87325 -25.2459 TIMING: 4506000 CPU: 11802.8, 0.00263151/step Wall: 11802.8, 0.00263151/step, 4.01598 hours remaining, 205.371094 MB of memory in use. ENERGY: 4506000 645.9611 1918.5398 1837.1492 105.1354 -213137.7401 18104.3648 0.0000 0.0000 34702.2538 -155824.3362 300.4201 -190526.5899 -155724.2972 298.7796 -65.5907 -30.7055 561894.6831 2.3349 2.3240 PRESSURE: 4507000 -48.0335 107.21 8.44056 107.21 5.29265 -0.726384 8.43924 -0.725241 318.768 GPRESSURE: 4507000 -57.5021 58.8336 92.2676 87.2213 85.8411 46.8238 -29.464 -14.9482 345.316 PRESSAVG: 4507000 -7.6153 21.9291 -8.38746 21.9291 25.7414 -19.0105 -8.38745 -19.0105 -20.6132 GPRESSAVG: 4507000 -7.45636 21.8736 -8.81407 22.1461 25.5142 -19.1274 -7.91028 -19.0384 -20.1794 TIMING: 4507000 CPU: 11805.4, 0.00257355/step Wall: 11805.4, 0.00257355/step, 3.92682 hours remaining, 205.371094 MB of memory in use. ENERGY: 4507000 654.3190 1870.2656 1826.0205 116.1949 -213445.2355 18404.4948 0.0000 0.0000 34368.5290 -156205.4116 297.5310 -190573.9406 -156116.0785 298.1634 92.0092 124.5518 560399.2626 -0.8290 -0.7072 PRESSURE: 4508000 300.47 59.283 120.895 59.2807 4.64634 -6.97684 120.895 -6.97498 -96.2482 GPRESSURE: 4508000 312.67 -1.26491 100.283 -72.228 4.86205 -36.2248 66.2963 -10.5702 -22.6807 PRESSAVG: 4508000 2.40483 -12.2674 16.0836 -12.2674 8.79605 -1.17112 16.0836 -1.17108 -12.335 GPRESSAVG: 4508000 2.49943 -11.8741 16.0557 -12.8537 9.1455 -1.27264 16.0484 -1.36522 -12.6902 TIMING: 4508000 CPU: 11807.9, 0.00257327/step Wall: 11807.9, 0.00257327/step, 3.92567 hours remaining, 205.371094 MB of memory in use. ENERGY: 4508000 644.2168 1855.2313 1841.3668 106.1481 -213115.7433 18201.2403 0.0000 0.0000 34360.7254 -156106.8146 297.4634 -190467.5400 -156013.3096 297.7476 69.6227 98.2838 561911.0616 -0.3780 -0.3484 LDB: ============= START OF LOAD BALANCING ============== 11812 LDB: ============== END OF LOAD BALANCING =============== 11812 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11812 LDB: ============= START OF LOAD BALANCING ============== 11812.2 LDB: Largest compute 5795 load 0.022447 is 18.8% of average load 0.119634 LDB: Average compute 0.001358 is 1.1% of average load 0.119634 LDB: TIME 11812.2 LOAD: AVG 0.119634 MAX 0.176971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.969 MB LDB: TIME 11812.2 LOAD: AVG 0.119634 MAX 0.176971 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.137 MB LDB: TIME 11812.2 LOAD: AVG 0.119634 MAX 0.176971 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.137 MB LDB: ============== END OF LOAD BALANCING =============== 11812.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11812.2 PRESSURE: 4509000 -129.71 -38.6537 6.75233 -38.6522 228.096 48.4101 6.75242 48.4107 101.325 GPRESSURE: 4509000 -77.619 -99.8354 -12.6533 -40.0657 225.911 156.656 68.7089 13.5682 157.842 PRESSAVG: 4509000 -62.7232 32.8927 -24.6777 32.8927 30.9026 19.558 -24.6777 19.5579 17.0395 GPRESSAVG: 4509000 -62.7816 32.5068 -24.3377 33.339 31.0819 19.6711 -24.6822 19.6166 17.2946 TIMING: 4509000 CPU: 11810.5, 0.0025878/step Wall: 11810.5, 0.0025878/step, 3.94712 hours remaining, 204.667969 MB of memory in use. ENERGY: 4509000 672.3581 1869.6574 1831.8589 102.4492 -213222.8723 18426.0864 0.0000 0.0000 34355.6330 -155964.8291 297.4194 -190320.4621 -155877.5964 298.2790 66.5701 102.0448 562291.7921 -4.9270 -4.8017 PRESSURE: 4510000 -80.6042 92.5663 -168.446 92.5658 -406.709 21.7387 -168.446 21.7382 -9.76443 GPRESSURE: 4510000 -100.403 93.2312 -195.964 51.9 -336.04 63.2688 -183.732 -106.378 39.7773 PRESSAVG: 4510000 -7.22242 14.1938 -28.6211 14.1938 -10.1847 2.20742 -28.6211 2.2075 26.8257 GPRESSAVG: 4510000 -7.01101 14.0665 -28.7251 13.9987 -10.313 2.27575 -28.588 2.32521 26.5796 TIMING: 4510000 CPU: 11813.1, 0.0025741/step Wall: 11813.1, 0.0025741/step, 3.92551 hours remaining, 204.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4510000 629.0993 1842.9116 1843.9657 108.6750 -212615.5674 17895.0528 0.0000 0.0000 34500.8027 -155795.0603 298.6761 -190295.8631 -155697.8633 298.5458 -165.6927 -132.2218 562815.4339 3.1395 3.0852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4510000 WRITING COORDINATES TO RESTART FILE AT STEP 4510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4511000 110.407 -33.7641 -138.013 -33.7653 -221.064 71.0103 -138.012 71.0112 17.456 GPRESSURE: 4511000 173.406 -73.1536 -127.397 -8.97509 -217.54 81.9585 -121.783 35.6187 55.891 PRESSAVG: 4511000 -25.2058 4.72907 2.09373 4.72905 -14.0451 -8.54884 2.09373 -8.5488 30.6648 GPRESSAVG: 4511000 -25.6005 5.06841 2.13464 4.72238 -13.6399 -8.64168 1.49555 -8.74966 30.3142 TIMING: 4511000 CPU: 11815.7, 0.00262831/step Wall: 11815.7, 0.00262831/step, 4.00745 hours remaining, 204.914062 MB of memory in use. ENERGY: 4511000 626.4699 1862.6838 1837.1249 119.1073 -212813.7968 18165.3198 0.0000 0.0000 34523.1315 -155679.9596 298.8694 -190203.0911 -155587.9530 299.0189 -31.0669 3.9190 563106.9671 -2.8620 -2.9754 PRESSURE: 4512000 -155.447 60.2633 -64.0498 60.263 -159.674 67.8897 -64.0509 67.8895 149.19 GPRESSURE: 4512000 -136.198 -40.7876 -12.6997 78.5722 -90.2277 70.0893 -93.8293 35.5663 160.342 PRESSAVG: 4512000 -15.0106 31.8517 21.6784 31.8517 -20.3943 20.7234 21.6784 20.7235 41.8571 GPRESSAVG: 4512000 -14.8275 31.8746 21.795 31.5455 -20.7441 20.8669 21.8313 20.5007 41.8395 TIMING: 4512000 CPU: 11818.3, 0.00257846/step Wall: 11818.3, 0.00257846/step, 3.93072 hours remaining, 204.914062 MB of memory in use. ENERGY: 4512000 631.6020 1859.9541 1841.3115 109.8913 -212973.9884 18196.8324 0.0000 0.0000 34590.9569 -155743.4403 299.4566 -190334.3972 -155644.2323 299.6086 -55.3105 -22.0279 563596.3432 2.1507 2.0893 LDB: ============= START OF LOAD BALANCING ============== 11822.3 LDB: ============== END OF LOAD BALANCING =============== 11822.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11822.3 LDB: ============= START OF LOAD BALANCING ============== 11822.6 LDB: Largest compute 5795 load 0.022490 is 18.8% of average load 0.119623 LDB: Average compute 0.001354 is 1.1% of average load 0.119623 LDB: TIME 11822.6 LOAD: AVG 0.119623 MAX 0.178079 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 11822.6 LOAD: AVG 0.119623 MAX 0.178079 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: TIME 11822.6 LOAD: AVG 0.119623 MAX 0.178079 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: ============== END OF LOAD BALANCING =============== 11822.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11822.6 PRESSURE: 4513000 -267.652 187.736 225.996 187.736 34.5374 -71.7724 225.996 -71.7731 -3.16118 GPRESSURE: 4513000 -215.904 185.539 237.907 153.495 2.87051 24.4074 256.101 -69.921 85.3333 PRESSAVG: 4513000 -0.298756 25.7017 20.8389 25.7017 0.487746 -2.88577 20.8389 -2.8858 14.1367 GPRESSAVG: 4513000 -0.464759 25.8223 20.6853 25.8589 0.636574 -2.87031 21.1116 -2.87634 14.2147 TIMING: 4513000 CPU: 11820.9, 0.00260097/step Wall: 11820.9, 0.00260097/step, 3.96431 hours remaining, 205.859375 MB of memory in use. ENERGY: 4513000 644.8697 1877.2635 1852.9823 101.4757 -212642.3990 17963.5656 0.0000 0.0000 34669.9359 -155532.3062 300.1403 -190202.2421 -155430.8508 299.4552 -78.7586 -42.5666 561925.3725 4.7752 4.7955 PRESSURE: 4514000 -87.2561 39.9222 57.0864 39.9227 -357.364 -103.118 57.0861 -103.118 -149.9 GPRESSURE: 4514000 -100.519 17.5834 31.1469 96.0793 -296.378 -47.1639 79.8791 -166.722 -105.076 PRESSAVG: 4514000 -42.575 -12.1562 15.7351 -12.1562 11.5395 -13.0462 15.7351 -13.0462 29.0259 GPRESSAVG: 4514000 -42.3272 -12.3674 15.4022 -11.5779 11.3221 -13.3443 15.6661 -12.7771 28.8999 TIMING: 4514000 CPU: 11823.5, 0.00258568/step Wall: 11823.5, 0.00258567/step, 3.94028 hours remaining, 206.058594 MB of memory in use. ENERGY: 4514000 685.6041 1922.1882 1859.0134 109.2168 -212571.8984 17944.5530 0.0000 0.0000 34616.5014 -155434.8214 299.6777 -190051.3228 -155339.0777 300.1282 -198.1733 -167.3243 562422.1257 -0.6699 -0.7017 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4515000 WRITING COORDINATES TO RESTART FILE AT STEP 4515000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4515000 148.002 -154.047 -26.6937 -154.047 247.04 -43.4803 -26.6935 -43.4792 -26.5497 GPRESSURE: 4515000 190.297 -155.404 -34.0252 -198.469 259.736 -18.1438 -31.6611 -20.5192 22.9089 PRESSAVG: 4515000 8.82101 24.3076 0.343382 24.3076 10.1988 -8.98024 0.343401 -8.98028 -7.09048 GPRESSAVG: 4515000 8.81545 24.4048 0.79836 24.0694 10.1362 -8.52259 -0.125035 -9.26283 -6.96622 TIMING: 4515000 CPU: 11826.1, 0.00259806/step Wall: 11826.1, 0.00259806/step, 3.95844 hours remaining, 206.058594 MB of memory in use. ENERGY: 4515000 644.3487 1817.2720 1841.3359 110.2800 -212898.4915 18288.6596 0.0000 0.0000 34652.0421 -155544.5532 299.9854 -190196.5953 -155447.1588 299.6512 122.8307 157.6471 561642.2521 3.9765 3.9952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4515000 WRITING VELOCITIES TO RESTART FILE AT STEP 4515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4516000 -134.683 225.79 27.429 225.791 -245.472 -91.6746 27.4291 -91.6739 -250.832 GPRESSURE: 4516000 -126.317 219.401 20.6038 177.807 -167.824 32.1125 58.996 -92.2446 -223.161 PRESSAVG: 4516000 -27.0352 -5.74217 28.9455 -5.74217 41.9818 -25.1055 28.9455 -25.1055 6.45562 GPRESSAVG: 4516000 -27.1574 -5.81699 28.9174 -5.75899 42.0172 -24.9892 28.7615 -25.2473 6.49746 TIMING: 4516000 CPU: 11828.7, 0.00258217/step Wall: 11828.7, 0.00258217/step, 3.9335 hours remaining, 206.058594 MB of memory in use. ENERGY: 4516000 674.6248 1897.5250 1856.0956 110.3949 -212525.1534 17877.9166 0.0000 0.0000 34635.8101 -155472.7865 299.8449 -190108.5966 -155382.3014 299.9859 -210.3290 -172.4343 563253.7966 7.1340 7.1191 LDB: ============= START OF LOAD BALANCING ============== 11832.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11832.7 LDB: =============== DONE WITH MIGRATION ================ 11832.7 LDB: ============= START OF LOAD BALANCING ============== 11833 LDB: Largest compute 5785 load 0.023349 is 19.5% of average load 0.119642 LDB: Average compute 0.001350 is 1.1% of average load 0.119642 LDB: TIME 11833 LOAD: AVG 0.119642 MAX 0.174722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.277 MB LDB: TIME 11833 LOAD: AVG 0.119642 MAX 0.174722 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.297 MB LDB: TIME 11833 LOAD: AVG 0.119642 MAX 0.174722 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.297 MB LDB: ============== END OF LOAD BALANCING =============== 11833 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11833 PRESSURE: 4517000 -281.338 -95.6023 82.6511 -95.6022 -80.1277 -33.2868 82.6507 -33.2863 -62.4217 GPRESSURE: 4517000 -220.468 -127.478 63.4478 -77.1599 -47.2587 -71.4418 151.623 -44.0391 -54 PRESSAVG: 4517000 -21.704 11.3487 -10.3978 11.3487 -1.17772 -12.9059 -10.3978 -12.9059 29.7344 GPRESSAVG: 4517000 -21.7267 11.3865 -10.6938 11.272 -0.945314 -13.0683 -10.2589 -12.9059 29.6432 TIMING: 4517000 CPU: 11831.3, 0.00259476/step Wall: 11831.3, 0.00259476/step, 3.95197 hours remaining, 206.050781 MB of memory in use. ENERGY: 4517000 656.4783 1882.5787 1842.8305 112.5642 -212757.0089 18017.2390 0.0000 0.0000 34590.6746 -155654.6435 299.4541 -190245.3181 -155559.6561 299.9370 -141.2958 -107.2422 562919.7667 2.2842 2.3237 PRESSURE: 4518000 -136.931 -201.526 135.045 -201.527 57.0194 148.673 135.045 148.673 -154.534 GPRESSURE: 4518000 -80.7264 -240.985 135.29 -185.664 77.2125 198.297 75.0219 160.546 -128.947 PRESSAVG: 4518000 -43.5668 -11.1637 -18.926 -11.1637 15.9849 2.90196 -18.926 2.90192 27.1122 GPRESSAVG: 4518000 -43.6769 -11.0639 -19.0963 -11.371 15.8349 2.72003 -18.8519 3.07799 27.2073 TIMING: 4518000 CPU: 11833.8, 0.00257466/step Wall: 11833.8, 0.00257466/step, 3.92064 hours remaining, 206.121094 MB of memory in use. ENERGY: 4518000 631.7168 1891.2043 1838.1079 97.8598 -212767.4287 18113.0955 0.0000 0.0000 34689.9715 -155505.4729 300.3137 -190195.4445 -155413.4734 299.4619 -78.1486 -44.1535 562661.6498 -0.1566 -0.2116 PRESSURE: 4519000 -101.185 50.5707 -2.24165 50.5717 -71.0173 -128.206 -2.24198 -128.205 140.845 GPRESSURE: 4519000 -48.9098 83.3709 -5.04027 45.0959 -58.8968 -117.868 -50.0697 -203.467 167.058 PRESSAVG: 4519000 -5.68268 13.7362 -0.344538 13.7362 15.7655 -9.4181 -0.344583 -9.41814 -12.4099 GPRESSAVG: 4519000 -5.60308 13.9443 -0.499003 13.9919 15.6109 -9.37407 -0.205032 -9.44054 -12.4791 TIMING: 4519000 CPU: 11836.4, 0.00257528/step Wall: 11836.4, 0.00257528/step, 3.92086 hours remaining, 206.121094 MB of memory in use. ENERGY: 4519000 640.9844 1923.5691 1825.7701 112.8608 -212695.0835 18171.4615 0.0000 0.0000 34603.3812 -155417.0564 299.5641 -190020.4376 -155322.0800 300.3045 -10.4522 19.7504 562577.9664 -0.7757 -0.8238 PRESSURE: 4520000 293.807 18.0468 14.8119 18.0455 97.3643 -74.5923 14.8128 -74.5906 92.2762 GPRESSURE: 4520000 312.809 -60.0222 -15.6467 134.857 150.442 -63.7374 25.452 -121.771 118.049 PRESSAVG: 4520000 25.7178 -12.3978 21.4461 -12.3978 15.2068 22.2143 21.4461 22.2143 -24.3465 GPRESSAVG: 4520000 25.3891 -12.7102 21.8632 -12.2644 15.4119 22.1919 21.364 22.3724 -24.3153 TIMING: 4520000 CPU: 11839, 0.0025731/step Wall: 11839, 0.0025731/step, 3.91683 hours remaining, 206.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4520000 588.0698 1840.8271 1842.7537 107.6114 -212832.7269 18188.4539 0.0000 0.0000 34628.3856 -155636.6254 299.7806 -190265.0110 -155540.0423 299.8058 161.1491 193.7667 560989.1234 5.5261 5.4953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4520000 WRITING COORDINATES TO RESTART FILE AT STEP 4520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11843.1 LDB: ============== END OF LOAD BALANCING =============== 11843.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11843.1 LDB: ============= START OF LOAD BALANCING ============== 11843.4 LDB: Largest compute 5786 load 0.023051 is 19.3% of average load 0.119746 LDB: Average compute 0.001357 is 1.1% of average load 0.119746 LDB: TIME 11843.4 LOAD: AVG 0.119746 MAX 0.17655 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.555 MB LDB: TIME 11843.4 LOAD: AVG 0.119746 MAX 0.17655 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.555 MB LDB: TIME 11843.4 LOAD: AVG 0.119746 MAX 0.17655 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11843.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11843.4 PRESSURE: 4521000 -12.9943 86.7264 -82.2084 86.726 -319.183 73.694 -82.2087 73.6943 -338.801 GPRESSURE: 4521000 -6.30244 -12.7333 -24.6762 125.033 -275.268 37.0754 -69.7814 76.8996 -303.838 PRESSAVG: 4521000 -37.1274 -30.2354 -49.7163 -30.2355 13.4661 2.67371 -49.7163 2.6737 28.8948 GPRESSAVG: 4521000 -36.8998 -30.1466 -49.7643 -30.1988 13.2146 2.7857 -50.1286 2.34399 28.6278 TIMING: 4521000 CPU: 11841.7, 0.00266106/step Wall: 11841.7, 0.00266106/step, 4.04999 hours remaining, 206.488281 MB of memory in use. ENERGY: 4521000 646.0109 1850.5768 1833.4183 105.3344 -212677.5027 17998.4691 0.0000 0.0000 34467.1635 -155776.5296 298.3849 -190243.6931 -155683.2417 299.1733 -223.6593 -195.1362 563835.9090 1.7445 1.6475 PRESSURE: 4522000 75.4796 -158.147 16.8408 -158.147 -32.7454 -14.1458 16.8397 -14.1459 -54.3671 GPRESSURE: 4522000 96.6435 -127.791 -23.3497 -180.868 31.8922 -26.0884 -7.11186 -7.74052 -35.6284 PRESSAVG: 4522000 13.1086 -17.3913 16.9279 -17.3913 -7.97094 -2.5341 16.928 -2.53407 6.12809 GPRESSAVG: 4522000 13.3796 -17.2501 16.8113 -17.0668 -7.99328 -3.11751 17.7797 -1.8495 6.00764 TIMING: 4522000 CPU: 11844.2, 0.0025639/step Wall: 11844.2, 0.0025639/step, 3.9014 hours remaining, 206.894531 MB of memory in use. ENERGY: 4522000 602.6430 1888.1144 1844.2295 105.6625 -212872.7265 18198.6080 0.0000 0.0000 34678.4357 -155555.0335 300.2139 -190233.4692 -155461.6478 299.4921 -3.8776 30.9691 563397.0062 3.7552 3.7980 PRESSURE: 4523000 -47.9185 -142.479 -141.415 -142.478 -129.766 -162.897 -141.414 -162.896 43.548 GPRESSURE: 4523000 10.7892 -165.933 -109.989 -77.6588 -145.731 -208.842 -145.424 -68.3982 83.2267 PRESSAVG: 4523000 12.4226 -3.82235 1.51394 -3.82235 -1.43446 -17.3659 1.51392 -17.3659 -14.4917 GPRESSAVG: 4523000 12.2328 -3.6269 2.00174 -4.0267 -1.28038 -17.1345 0.532361 -17.8631 -14.4263 TIMING: 4523000 CPU: 11846.8, 0.00256964/step Wall: 11846.8, 0.00256964/step, 3.90941 hours remaining, 206.894531 MB of memory in use. ENERGY: 4523000 678.7052 1867.2891 1843.8007 115.8846 -212806.4891 18184.6838 0.0000 0.0000 34753.6745 -155362.4510 300.8652 -190116.1255 -155265.3530 299.7887 -44.7120 -17.2385 562256.5852 -1.1678 -1.1580 PRESSURE: 4524000 -419.732 -27.7764 60.8298 -27.777 95.3748 104.229 60.8296 104.229 -85.6682 GPRESSURE: 4524000 -336.625 26.6927 68.5547 -87.1107 70.0889 141.302 59.2316 44.4633 -48.0755 PRESSAVG: 4524000 -0.396187 -8.57459 -7.20937 -8.57459 1.12128 0.185942 -7.20937 0.18593 0.695381 GPRESSAVG: 4524000 -0.703551 -8.76092 -7.17473 -8.90696 1.06583 0.501356 -6.8335 -0.233733 1.0216 TIMING: 4524000 CPU: 11849.4, 0.00257085/step Wall: 11849.4, 0.00257085/step, 3.91055 hours remaining, 206.894531 MB of memory in use. ENERGY: 4524000 631.3537 1895.3553 1835.8866 102.8742 -212197.0138 17890.5573 0.0000 0.0000 34482.4267 -155358.5600 298.5170 -189840.9867 -155260.7673 299.8977 -136.6751 -104.8707 562477.4831 0.4735 0.4613 LDB: ============= START OF LOAD BALANCING ============== 11853.4 LDB: ============== END OF LOAD BALANCING =============== 11853.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11853.4 LDB: ============= START OF LOAD BALANCING ============== 11853.6 LDB: Largest compute 5786 load 0.023914 is 20.0% of average load 0.119677 LDB: Average compute 0.001357 is 1.1% of average load 0.119677 LDB: TIME 11853.6 LOAD: AVG 0.119677 MAX 0.168126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.621 MB LDB: TIME 11853.6 LOAD: AVG 0.119677 MAX 0.168126 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.75 MB LDB: TIME 11853.6 LOAD: AVG 0.119677 MAX 0.168126 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11853.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11853.7 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4525000 WRITING COORDINATES TO RESTART FILE AT STEP 4525000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4525000 48.3589 148.753 38.1263 148.753 -127.177 -5.41119 38.1271 -5.41056 4.2825 GPRESSURE: 4525000 73.5027 160.853 -74.6005 87.9699 -80.2773 -43.5049 50.9494 24.4164 26.9201 PRESSAVG: 4525000 11.2759 -15.8524 17.1829 -15.8524 -8.75248 -1.89753 17.183 -1.89751 -22.0679 GPRESSAVG: 4525000 11.3256 -15.4273 16.8372 -16.4228 -8.36517 -2.4138 17.2688 -1.68462 -22.5225 TIMING: 4525000 CPU: 11852, 0.00262062/step Wall: 11852, 0.00262062/step, 3.98553 hours remaining, 208.070312 MB of memory in use. ENERGY: 4525000 634.1484 1874.5446 1812.2047 120.3426 -212449.5361 18045.6214 0.0000 0.0000 34564.4402 -155398.2341 299.2270 -189962.6743 -155301.5921 300.2188 -24.8453 6.7152 563015.4887 -6.5148 -6.5207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4525000 WRITING VELOCITIES TO RESTART FILE AT STEP 4525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4526000 16.8101 -70.1412 21.5176 -70.141 456.203 134.795 21.5166 134.794 -285.174 GPRESSURE: 4526000 68.8384 -38.5884 105.854 -110.346 426.977 138.946 3.16669 103.046 -197.617 PRESSAVG: 4526000 13.4407 -18.3964 -25.3697 -18.3964 45.9215 -4.12516 -25.3697 -4.1252 -40.8815 GPRESSAVG: 4526000 13.8665 -18.4404 -25.2558 -17.8671 45.6018 -3.95214 -25.5474 -4.21199 -40.6527 TIMING: 4526000 CPU: 11854.6, 0.00257502/step Wall: 11854.6, 0.00257502/step, 3.91546 hours remaining, 208.070312 MB of memory in use. ENERGY: 4526000 637.6538 1949.1214 1831.1184 111.8270 -212974.8203 18190.7425 0.0000 0.0000 34625.8291 -155628.5280 299.7585 -190254.3571 -155537.6539 299.7716 62.6129 99.3995 561841.9819 6.1602 6.2719 PRESSURE: 4527000 30.9501 -22.3823 -100.686 -22.3821 156.422 -120.376 -100.686 -120.376 -112.864 GPRESSURE: 4527000 50.7071 -58.246 -3.87788 48.5647 176.974 -145.266 -118.473 -119.661 -58.7263 PRESSAVG: 4527000 13.0595 -12.6382 -34.9003 -12.6382 17.1219 14.4739 -34.9003 14.4739 3.03909 GPRESSAVG: 4527000 12.7326 -13.0777 -34.8873 -12.5636 17.4605 14.7796 -34.1013 15.0107 2.93804 TIMING: 4527000 CPU: 11857.1, 0.00257372/step Wall: 11857.1, 0.00257372/step, 3.91277 hours remaining, 208.183594 MB of memory in use. ENERGY: 4527000 662.7388 1839.7935 1853.7487 106.3335 -212846.2198 18207.4184 0.0000 0.0000 34484.0053 -155692.1815 298.5307 -190176.1869 -155595.7801 299.4528 24.8359 56.3183 561613.3920 11.0735 11.0437 PRESSURE: 4528000 35.371 59.6611 135.921 59.6604 -434.004 -67.8235 135.922 -67.824 67.7425 GPRESSURE: 4528000 75.4088 54.0575 143.968 48.2492 -386.722 -71.8781 99.7533 -73.0542 74.221 PRESSAVG: 4528000 16.5201 1.97766 -3.8888 1.97765 -13.3299 4.34711 -3.88881 4.34705 16.4215 GPRESSAVG: 4528000 16.4267 2.37275 -4.12818 1.63779 -13.2278 4.48242 -3.90836 3.59265 16.3325 TIMING: 4528000 CPU: 11859.7, 0.00257671/step Wall: 11859.7, 0.00257671/step, 3.91661 hours remaining, 208.183594 MB of memory in use. ENERGY: 4528000 654.8501 1855.9123 1847.8816 127.4376 -212800.2880 18210.8902 0.0000 0.0000 34484.8269 -155618.4893 298.5378 -190103.3162 -155522.2777 299.2940 -110.2970 -79.0307 565109.3336 6.5372 6.5105 LDB: ============= START OF LOAD BALANCING ============== 11863.7 LDB: ============== END OF LOAD BALANCING =============== 11863.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11863.7 LDB: ============= START OF LOAD BALANCING ============== 11864 LDB: Largest compute 5786 load 0.024462 is 20.4% of average load 0.119695 LDB: Average compute 0.001362 is 1.1% of average load 0.119695 LDB: TIME 11864 LOAD: AVG 0.119695 MAX 0.168511 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.051 MB LDB: TIME 11864 LOAD: AVG 0.119695 MAX 0.168511 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.254 MB LDB: TIME 11864 LOAD: AVG 0.119695 MAX 0.168511 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11864 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11864 PRESSURE: 4529000 -48.376 56.7746 -94.5341 56.774 -228.421 97.1208 -94.5334 97.1209 -113.286 GPRESSURE: 4529000 -16.0405 53.0809 -87.6251 35.0836 -170.803 147.874 -139.96 49.581 -110.195 PRESSAVG: 4529000 7.69674 11.2058 -5.91754 11.2057 -8.38001 10.0383 -5.91756 10.0383 9.83463 GPRESSAVG: 4529000 7.74329 11.1701 -5.72849 11.2062 -8.57419 9.99799 -5.85521 10.2787 9.93934 TIMING: 4529000 CPU: 11862.3, 0.00259111/step Wall: 11862.3, 0.00259111/step, 3.93776 hours remaining, 206.035156 MB of memory in use. ENERGY: 4529000 659.6289 1897.4862 1810.0376 101.8630 -212399.6778 17862.1674 0.0000 0.0000 34400.2648 -155668.2300 297.8057 -190068.4948 -155578.8313 299.5868 -130.0277 -99.0128 562910.4714 3.0505 3.0361 PRESSURE: 4530000 100.159 -159.475 -172.529 -159.476 -54.4356 -23.0705 -172.529 -23.0692 -154.558 GPRESSURE: 4530000 129.68 -171.269 -251.055 -180.05 -10.5743 5.82812 -98.9769 -4.99724 -140.511 PRESSAVG: 4530000 -24.5273 -9.89065 -34.3559 -9.89067 6.048 1.93347 -34.356 1.93344 3.12109 GPRESSAVG: 4530000 -24.3694 -9.67268 -34.5193 -10.0449 6.09979 1.97573 -34.7485 1.96425 3.04325 TIMING: 4530000 CPU: 11864.9, 0.00258254/step Wall: 11864.9, 0.00258254/step, 3.92403 hours remaining, 206.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4530000 639.8072 1927.5566 1828.7124 120.5455 -212818.8755 18179.6078 0.0000 0.0000 34396.1543 -155726.4918 297.7702 -190122.6460 -155636.6880 299.6431 -36.2782 -7.1351 563519.5977 -5.1194 -5.0754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4530000 WRITING COORDINATES TO RESTART FILE AT STEP 4530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4531000 -220.082 146.218 149.314 146.217 -91.4348 78.9645 149.315 78.9633 -338.437 GPRESSURE: 4531000 -184.475 70.542 150.06 228.042 -82.5596 -1.98353 103.543 133.663 -286.294 PRESSAVG: 4531000 -0.167956 5.52379 -7.49417 5.5238 21.9293 13.5732 -7.49423 13.5733 -39.0126 GPRESSAVG: 4531000 -0.154497 5.29866 -7.12614 5.52699 22.0951 13.4492 -7.56229 13.8187 -39.1307 TIMING: 4531000 CPU: 11867.6, 0.00267591/step Wall: 11867.6, 0.00267591/step, 4.06515 hours remaining, 206.035156 MB of memory in use. ENERGY: 4531000 658.3671 1931.0599 1824.1740 112.1209 -212846.1187 17967.6039 0.0000 0.0000 34595.2338 -155757.5591 299.4936 -190352.7929 -155662.5828 299.2162 -216.6513 -184.4430 563622.4753 -5.7504 -5.7300 PRESSURE: 4532000 -120.619 74.5435 -87.5161 74.5439 171.716 -45.7078 -87.5166 -45.7086 -106.734 GPRESSURE: 4532000 -76.3852 106.481 -52.7045 69.2059 216.763 -6.04142 -33.4769 -42.8983 -94.8218 PRESSAVG: 4532000 -11.5249 -17.4203 18.7667 -17.4203 16.9275 -38.945 18.7667 -38.945 -15.0988 GPRESSAVG: 4532000 -11.2801 -17.4033 18.4529 -17.5275 16.5801 -39.1008 18.5412 -39.2425 -14.8741 TIMING: 4532000 CPU: 11870.1, 0.00257693/step Wall: 11870.1, 0.00257693/step, 3.91408 hours remaining, 206.035156 MB of memory in use. ENERGY: 4532000 640.7937 1859.6500 1834.7922 100.2265 -212941.2739 18350.8192 0.0000 0.0000 34508.7198 -155646.2726 298.7446 -190154.9924 -155551.2133 299.1064 -18.5457 15.1853 562269.3702 -3.2321 -3.1914 LDB: ============= START OF LOAD BALANCING ============== 11874.2 LDB: ============== END OF LOAD BALANCING =============== 11874.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11874.2 LDB: ============= START OF LOAD BALANCING ============== 11874.4 LDB: Largest compute 5786 load 0.025648 is 21.4% of average load 0.119719 LDB: Average compute 0.001364 is 1.1% of average load 0.119719 LDB: TIME 11874.4 LOAD: AVG 0.119719 MAX 0.16892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.051 MB LDB: TIME 11874.4 LOAD: AVG 0.119719 MAX 0.16892 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.258 MB LDB: TIME 11874.4 LOAD: AVG 0.119719 MAX 0.16892 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11874.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11874.4 PRESSURE: 4533000 -333.883 -93.2829 174.565 -93.2832 45.4673 -83.5925 174.565 -83.5927 -90.1029 GPRESSURE: 4533000 -262.357 -81.5626 127.136 -84.1728 93.1429 -100.752 120.525 -2.47408 -118.265 PRESSAVG: 4533000 -17.9799 -3.32129 18.4746 -3.32129 9.39847 -6.84192 18.4746 -6.84194 9.49789 GPRESSAVG: 4533000 -18.0843 -3.7642 18.6675 -3.42057 9.37721 -7.01288 19.1442 -6.83805 9.45377 TIMING: 4533000 CPU: 11872.7, 0.00260186/step Wall: 11872.7, 0.00260186/step, 3.95121 hours remaining, 205.734375 MB of memory in use. ENERGY: 4533000 647.7442 1915.8290 1811.8668 101.9978 -212769.8464 17982.2193 0.0000 0.0000 34635.9974 -155674.1920 299.8465 -190310.1894 -155580.7314 299.4640 -126.1727 -95.8264 563988.7503 0.3055 0.2489 PRESSURE: 4534000 19.7969 -187.232 -44.4902 -187.232 -178.036 -110.814 -44.49 -110.814 -46.2252 GPRESSURE: 4534000 21.6917 -169.778 -61.9488 -216.574 -142.472 -0.96351 8.71031 -95.7465 18.3131 PRESSAVG: 4534000 -1.74969 -13.663 4.37244 -13.663 14.6699 -4.80546 4.37242 -4.80545 -21.7709 GPRESSAVG: 4534000 -1.7073 -13.597 4.42121 -14.0781 14.8381 -4.89492 4.19266 -4.86135 -22.0195 TIMING: 4534000 CPU: 11875.3, 0.00257716/step Wall: 11875.3, 0.00257716/step, 3.91299 hours remaining, 205.839844 MB of memory in use. ENERGY: 4534000 622.3437 1890.5236 1858.3860 106.4083 -212673.0217 17836.5843 0.0000 0.0000 34470.6705 -155888.1054 298.4152 -190358.7759 -155787.7280 298.5794 -68.1548 -34.1559 561141.2941 -2.9502 -2.9629 PRESSURE: 4535000 -556.806 89.8956 -46.7937 89.8963 -216.388 154.717 -46.7935 154.716 -113.412 GPRESSURE: 4535000 -493.227 42.4496 -7.67947 69.0846 -95.0004 245.038 -72.7873 118.87 -215.436 PRESSAVG: 4535000 -28.3219 -30.0389 2.73343 -30.0389 31.3264 23.6231 2.73348 23.6231 8.17701 GPRESSAVG: 4535000 -28.1315 -29.6068 2.18838 -29.5377 31.2764 23.7358 2.56824 23.7173 8.26153 TIMING: 4535000 CPU: 11877.9, 0.0025732/step Wall: 11877.9, 0.0025732/step, 3.90626 hours remaining, 205.839844 MB of memory in use. ENERGY: 4535000 653.8093 1914.7105 1839.7651 90.0498 -212699.4098 17824.6749 0.0000 0.0000 34244.0143 -156132.3860 296.4531 -190376.4003 -156039.6428 298.3036 -295.5352 -267.8878 562453.2332 3.7272 3.8022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4535000 WRITING COORDINATES TO RESTART FILE AT STEP 4535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4536000 -58.131 131.636 -51.5041 131.635 -79.8764 82.313 -51.505 82.3139 -259.995 GPRESSURE: 4536000 -37.852 159.509 -54.2247 218.548 14.7405 43.469 -39.5704 62.3598 -261.848 PRESSAVG: 4536000 -9.76774 -4.32794 -24.3209 -4.32794 13.9973 -8.03735 -24.3209 -8.03733 -7.4549 GPRESSAVG: 4536000 -9.57826 -3.87091 -23.9835 -5.04718 13.6778 -8.263 -24.3816 -8.19533 -7.59659 TIMING: 4536000 CPU: 11880.6, 0.00269459/step Wall: 11880.6, 0.00269459/step, 4.0898 hours remaining, 205.937500 MB of memory in use. ENERGY: 4536000 617.4265 1910.8239 1856.2341 110.8177 -212783.4595 18023.3344 0.0000 0.0000 34469.0495 -155795.7735 298.4012 -190264.8230 -155707.3017 298.6801 -132.6674 -94.9865 563369.3911 -1.0751 -1.1657 LDB: ============= START OF LOAD BALANCING ============== 11884.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11884.6 LDB: =============== DONE WITH MIGRATION ================ 11884.6 LDB: ============= START OF LOAD BALANCING ============== 11884.9 LDB: Largest compute 5786 load 0.024968 is 20.9% of average load 0.119620 LDB: Average compute 0.001362 is 1.1% of average load 0.119620 LDB: TIME 11884.9 LOAD: AVG 0.11962 MAX 0.17222 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.527 MB LDB: TIME 11884.9 LOAD: AVG 0.11962 MAX 0.17222 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.527 MB LDB: TIME 11884.9 LOAD: AVG 0.11962 MAX 0.17222 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.527 MB LDB: ============== END OF LOAD BALANCING =============== 11884.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11884.9 PRESSURE: 4537000 -115.847 40.8901 23.6368 40.8901 -253.298 120.765 23.6366 120.765 -188.348 GPRESSURE: 4537000 -126.944 -59.3885 -25.7415 48.516 -232.881 161.092 23.4102 74.8301 -97.1034 PRESSAVG: 4537000 12.7105 -12.8667 24.9676 -12.8667 -1.03048 -2.15163 24.9676 -2.15162 11.3181 GPRESSAVG: 4537000 12.5233 -14.0065 24.9382 -11.7516 -0.875314 -2.51153 25.0587 -1.67508 11.2234 TIMING: 4537000 CPU: 11883.2, 0.0025898/step Wall: 11883.2, 0.0025898/step, 3.93002 hours remaining, 204.628906 MB of memory in use. ENERGY: 4537000 640.2355 1837.5027 1862.7863 104.1430 -213352.6434 18323.3691 0.0000 0.0000 34583.2257 -156001.3811 299.3896 -190584.6067 -155910.3906 298.8339 -185.8308 -152.3096 565480.0565 7.6661 7.6238 PRESSURE: 4538000 -122.82 -119.004 46.5856 -119.006 -289.247 35.6588 46.5869 35.6589 -26.2863 GPRESSURE: 4538000 -116.324 -184.456 141.168 -93.9992 -188.323 75.7058 -28.1366 -3.29946 -32.7037 PRESSAVG: 4538000 -12.267 -15.6534 -33.69 -15.6534 -10.4953 6.15888 -33.69 6.15892 19.8204 GPRESSAVG: 4538000 -12.3197 -15.477 -33.7872 -15.6416 -10.6958 6.95699 -33.8599 5.76712 20.0777 TIMING: 4538000 CPU: 11885.7, 0.00257521/step Wall: 11885.7, 0.00257521/step, 3.90717 hours remaining, 204.628906 MB of memory in use. ENERGY: 4538000 650.6131 1846.4320 1828.4730 111.6067 -212607.7639 17907.2368 0.0000 0.0000 34455.4239 -155807.9784 298.2833 -190263.4022 -155717.4739 298.7124 -146.1177 -112.4501 561604.9819 -0.9806 -0.9793 PRESSURE: 4539000 117.653 -95.6304 151.375 -95.6307 -113.962 10.382 151.376 10.3824 145.89 GPRESSURE: 4539000 139.738 -108.25 80.7176 -121.511 -68.1722 -8.12478 169.387 -1.86835 183.258 PRESSAVG: 4539000 45.2871 7.70905 -34.5693 7.70905 -16.3616 10.6647 -34.5693 10.6647 -25.7891 GPRESSAVG: 4539000 45.3747 8.05996 -34.4662 7.60698 -16.5156 10.6199 -34.299 11.0737 -25.637 TIMING: 4539000 CPU: 11888.3, 0.00257459/step Wall: 11888.3, 0.00257459/step, 3.90551 hours remaining, 204.628906 MB of memory in use. ENERGY: 4539000 638.1744 1851.5168 1851.9996 110.9810 -213282.3410 18385.4356 0.0000 0.0000 34711.5221 -155732.7115 300.5003 -190444.2336 -155633.2766 299.0403 49.8606 84.9413 562042.7453 1.0455 1.0740 PRESSURE: 4540000 -241.994 -212.948 0.979547 -212.949 125.771 23.3588 0.979001 23.3582 -251.775 GPRESSURE: 4540000 -201.143 -109.937 -42.7892 -218.863 105.211 9.40645 -30.7285 77.016 -183.138 PRESSAVG: 4540000 -3.62129 -7.18231 -6.78981 -7.18231 -22.6725 9.28594 -6.78976 9.28588 23.62 GPRESSAVG: 4540000 -3.54673 -6.91587 -6.97503 -7.30127 -22.4387 9.20841 -6.59982 9.5124 23.3231 TIMING: 4540000 CPU: 11890.9, 0.0025731/step Wall: 11890.9, 0.0025731/step, 3.90254 hours remaining, 204.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4540000 616.0285 1899.6167 1815.5243 105.1489 -212524.7724 17953.8048 0.0000 0.0000 34644.7689 -155489.8803 299.9224 -190134.6493 -155403.4189 299.3171 -122.6660 -93.0234 564072.6699 -0.8913 -0.8874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4540000 WRITING COORDINATES TO RESTART FILE AT STEP 4540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11895 LDB: ============== END OF LOAD BALANCING =============== 11895 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11895 LDB: ============= START OF LOAD BALANCING ============== 11895.2 LDB: Largest compute 5786 load 0.025630 is 21.4% of average load 0.119693 LDB: Average compute 0.001367 is 1.1% of average load 0.119693 LDB: TIME 11895.2 LOAD: AVG 0.119693 MAX 0.167033 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.398 MB LDB: TIME 11895.2 LOAD: AVG 0.119693 MAX 0.167033 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.398 MB LDB: TIME 11895.2 LOAD: AVG 0.119693 MAX 0.167033 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11895.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11895.2 PRESSURE: 4541000 93.7354 -14.4854 14.8963 -14.4849 268.484 -10.9738 14.8965 -10.9732 94.9512 GPRESSURE: 4541000 99.0842 -37.7167 65.7798 31.5342 300.176 -2.43589 58.4682 7.51206 154.552 PRESSAVG: 4541000 36.237 1.64487 7.18087 1.64483 -43.2983 -1.57588 7.18085 -1.57589 12.496 GPRESSAVG: 4541000 36.647 1.37752 7.7186 1.848 -43.6229 -1.85901 7.28748 -1.78889 12.3956 TIMING: 4541000 CPU: 11893.5, 0.00262239/step Wall: 11893.5, 0.00262239/step, 3.97656 hours remaining, 205.601562 MB of memory in use. ENERGY: 4541000 630.2260 1909.4752 1851.5152 120.3217 -213357.5788 18528.5511 0.0000 0.0000 34429.0413 -155888.4484 298.0549 -190317.4897 -155796.0261 299.3384 152.3901 184.6038 563943.9021 1.8116 1.8066 PRESSURE: 4542000 262.804 29.7229 -161.337 29.7238 -26.6029 76.4646 -161.337 76.4657 -49.1271 GPRESSURE: 4542000 273.449 -1.97631 -201.258 -17.9054 3.20004 189.634 -101.25 84.1609 16.1139 PRESSAVG: 4542000 15.0332 15.0362 6.40371 15.0362 -29.2449 10.7561 6.40371 10.7562 4.12036 GPRESSAVG: 4542000 14.7814 14.9711 6.14116 15.1043 -29.0151 11.1145 6.52591 10.7711 4.20236 TIMING: 4542000 CPU: 11896.1, 0.00257177/step Wall: 11896.1, 0.00257177/step, 3.89909 hours remaining, 205.601562 MB of memory in use. ENERGY: 4542000 660.1365 1996.8766 1829.6928 100.7228 -213415.4720 18332.9236 0.0000 0.0000 34596.8602 -155898.2594 299.5077 -190495.1197 -155807.0588 299.0676 62.3580 97.5877 561974.5493 -3.3638 -3.3438 PRESSURE: 4543000 15.9573 -117.547 -113.125 -117.547 -245.522 77.8856 -113.125 77.8849 48.4348 GPRESSURE: 4543000 42.1273 -144.412 -95.5301 -125.076 -225.362 79.3344 -109.148 79.6292 94.1091 PRESSAVG: 4543000 10.2488 14.4774 2.14224 14.4774 -41.5994 27.1438 2.14227 27.1439 31.1053 GPRESSAVG: 4543000 10.1653 14.5349 2.32951 14.4256 -41.3314 27.386 2.00485 26.5679 31.0447 TIMING: 4543000 CPU: 11898.7, 0.00258099/step Wall: 11898.7, 0.00258099/step, 3.91235 hours remaining, 205.601562 MB of memory in use. ENERGY: 4543000 662.5246 1888.9277 1869.8622 110.3019 -212984.4360 18198.1000 0.0000 0.0000 34631.3700 -155623.3495 299.8064 -190254.7195 -155527.8371 299.5070 -60.3767 -29.7084 563371.9600 -0.0817 -0.0405 PRESSURE: 4544000 -187.009 -31.6647 -8.7765 -31.6646 -78.9201 -84.7957 -8.77554 -84.7951 -75.3255 GPRESSURE: 4544000 -174.756 17.9069 38.0057 -112.384 -32.2267 -78.2713 -12.3792 -89.861 -39.7679 PRESSAVG: 4544000 -2.75539 25.5049 5.41389 25.505 -21.046 -25.0676 5.41392 -25.0675 -3.25552 GPRESSAVG: 4544000 -2.61364 25.2734 5.78903 25.6492 -21.0415 -25.5287 5.66553 -24.7922 -3.21189 TIMING: 4544000 CPU: 11901.2, 0.00256639/step Wall: 11901.2, 0.00256639/step, 3.8895 hours remaining, 205.601562 MB of memory in use. ENERGY: 4544000 670.1229 1863.8065 1843.1852 103.2488 -212765.0719 18031.3065 0.0000 0.0000 34496.7280 -155756.6742 298.6408 -190253.4021 -155664.6389 298.6726 -113.7516 -82.2501 561936.7090 -9.0190 -8.9557 LDB: ============= START OF LOAD BALANCING ============== 11905.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11905.3 LDB: =============== DONE WITH MIGRATION ================ 11905.3 LDB: ============= START OF LOAD BALANCING ============== 11905.5 LDB: Largest compute 5786 load 0.025319 is 21.2% of average load 0.119638 LDB: Average compute 0.001357 is 1.1% of average load 0.119638 LDB: TIME 11905.5 LOAD: AVG 0.119638 MAX 0.168555 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.883 MB LDB: TIME 11905.5 LOAD: AVG 0.119638 MAX 0.168555 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.887 MB LDB: TIME 11905.5 LOAD: AVG 0.119638 MAX 0.168555 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11905.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11905.5 PRESSURE: 4545000 -211.285 -7.28697 -245.94 -7.2884 -283.014 -65.7504 -245.939 -65.7525 -120.246 GPRESSURE: 4545000 -162.735 1.83583 -293.958 -65.0375 -269.214 -43.4242 -239.242 30.363 -78.3374 PRESSAVG: 4545000 3.67713 13.9281 -16.6594 13.9281 -8.97078 31.6073 -16.6594 31.6073 8.40904 GPRESSAVG: 4545000 3.87467 14.0228 -16.9511 13.6066 -9.1249 31.5764 -17.1411 31.8878 8.5363 TIMING: 4545000 CPU: 11903.8, 0.0025791/step Wall: 11903.8, 0.0025791/step, 3.90805 hours remaining, 206.914062 MB of memory in use. ENERGY: 4545000 628.6679 1888.9185 1812.1583 113.3235 -212697.7710 17854.9996 0.0000 0.0000 34512.7735 -155886.9297 298.7797 -190399.7033 -155797.2912 298.9183 -204.8482 -170.0952 563460.7279 1.0385 1.0954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4545000 WRITING COORDINATES TO RESTART FILE AT STEP 4545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4546000 -80.4239 -12.9855 -38.2205 -12.9854 56.901 -21.8087 -38.2207 -21.8092 80.2384 GPRESSURE: 4546000 -28.3665 41.8166 24.5826 -99.2227 89.0384 -33.3081 -140.56 9.35115 90.1101 PRESSAVG: 4546000 29.7128 -3.4589 1.4407 -3.45891 -47.2043 4.30987 1.4407 4.30994 20.2474 GPRESSAVG: 4546000 29.7268 -3.39853 1.64769 -3.84268 -47.1537 4.25705 1.42775 4.2667 20.1575 TIMING: 4546000 CPU: 11906.4, 0.00259196/step Wall: 11906.4, 0.00259196/step, 3.92682 hours remaining, 206.914062 MB of memory in use. ENERGY: 4546000 628.8681 1887.5678 1823.5331 102.2427 -213035.5641 18229.7741 0.0000 0.0000 34508.3745 -155855.2038 298.7416 -190363.5783 -155756.2616 299.2006 18.9052 50.2607 562785.0319 0.9186 0.9102 PRESSURE: 4547000 -172.762 -59.9413 -99.7033 -59.9418 -307.31 45.26 -99.7039 45.2613 -207.238 GPRESSURE: 4547000 -80.5739 -0.501716 -164.034 -46.9996 -337.906 91.7634 -102.447 98.9664 -175.784 PRESSAVG: 4547000 -11.4384 19.0808 17.3255 19.0808 -5.72318 -14.3621 17.3255 -14.3621 16.2931 GPRESSAVG: 4547000 -11.5567 19.2912 17.0512 19.5019 -5.95451 -14.3518 17.5123 -14.5222 16.4902 TIMING: 4547000 CPU: 11909, 0.00257337/step Wall: 11909, 0.00257337/step, 3.89795 hours remaining, 207.117188 MB of memory in use. ENERGY: 4547000 631.8260 1882.3421 1870.8452 125.5473 -213148.5524 18113.4004 0.0000 0.0000 34674.1485 -155850.4429 300.1768 -190524.5914 -155752.2133 298.9627 -229.1035 -198.0880 566057.8790 -0.2895 -0.3403 PRESSURE: 4548000 -108.79 -21.5986 -36.4464 -21.599 -193.045 -125.208 -36.4474 -125.207 -37.8467 GPRESSURE: 4548000 -128.839 -56.8924 -21.0241 23.0232 -124.747 -115 -51.3319 -71.5021 14.7689 PRESSAVG: 4548000 21.1693 -19.5899 7.1328 -19.5899 3.33894 -11.5324 7.13276 -11.5323 -25.3152 GPRESSAVG: 4548000 20.7017 -19.6759 7.20196 -19.7327 3.8022 -11.3814 6.87651 -11.5093 -25.3078 TIMING: 4548000 CPU: 11911.5, 0.0025678/step Wall: 11911.5, 0.0025678/step, 3.88879 hours remaining, 207.117188 MB of memory in use. ENERGY: 4548000 636.3073 1861.5031 1841.4894 107.9376 -212685.1235 17994.0494 0.0000 0.0000 34386.2749 -155857.5618 297.6846 -190243.8366 -155764.7401 298.7715 -113.2273 -79.6056 563311.8370 -0.2690 -0.2680 LDB: ============= START OF LOAD BALANCING ============== 11915.6 LDB: ============== END OF LOAD BALANCING =============== 11915.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11915.6 LDB: ============= START OF LOAD BALANCING ============== 11915.8 LDB: Largest compute 5786 load 0.024902 is 20.8% of average load 0.119436 LDB: Average compute 0.001358 is 1.1% of average load 0.119436 LDB: TIME 11915.8 LOAD: AVG 0.119436 MAX 0.169256 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.723 MB LDB: TIME 11915.8 LOAD: AVG 0.119436 MAX 0.169256 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: TIME 11915.8 LOAD: AVG 0.119436 MAX 0.169256 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11915.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11915.8 PRESSURE: 4549000 -72.3563 -29.0177 67.1358 -29.0178 -84.115 -77.1889 67.1361 -77.1894 223.035 GPRESSURE: 4549000 -93.2807 -81.0786 124.238 -67.7552 -47.3071 -37.5792 124.647 -91.3726 297.161 PRESSAVG: 4549000 3.56205 -12.741 -8.48326 -12.7411 25.3625 7.59695 -8.48328 7.59693 -21.254 GPRESSAVG: 4549000 3.49311 -12.8932 -8.67447 -12.2895 24.9809 7.20785 -8.13963 7.41957 -21.2612 TIMING: 4549000 CPU: 11914.1, 0.0025873/step Wall: 11914.1, 0.0025873/step, 3.9176 hours remaining, 206.046875 MB of memory in use. ENERGY: 4549000 596.1854 1894.0946 1847.8011 113.0869 -212873.6044 17969.7643 0.0000 0.0000 34539.2638 -155913.4084 299.0091 -190452.6722 -155821.6153 298.9323 22.1877 52.1911 560801.9799 2.5569 2.4043 PRESSURE: 4550000 -101.334 -35.2721 124.87 -35.2732 -238.078 90.969 124.87 90.9688 150.536 GPRESSURE: 4550000 -55.4529 0.972951 188.016 6.5189 -171.39 35.237 80.4895 133.44 142.153 PRESSAVG: 4550000 10.7812 -2.31158 8.00026 -2.31157 -24.2298 -6.65122 8.00027 -6.65125 26.2113 GPRESSAVG: 4550000 10.8016 -2.28828 8.16382 -1.99355 -24.3815 -6.66451 7.98119 -6.5495 26.1263 TIMING: 4550000 CPU: 11916.7, 0.00257092/step Wall: 11916.7, 0.00257092/step, 3.89209 hours remaining, 206.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4550000 634.2635 1885.0578 1844.1073 102.2790 -213179.2224 18173.9593 0.0000 0.0000 34547.1531 -155992.4025 299.0774 -190539.5556 -155898.0050 298.8855 -62.9587 -28.2300 562143.1655 4.2542 4.1822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4550000 WRITING COORDINATES TO RESTART FILE AT STEP 4550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4551000 -2.07257 -97.6351 -75.5252 -97.6349 12.1749 -1.06621 -75.5249 -1.0664 -108.291 GPRESSURE: 4551000 -28.6913 -55.1316 -88.6722 -153.637 53.1399 -41.7588 -116.281 -45.1678 -22.6021 PRESSAVG: 4551000 -0.927276 13.8457 -11.2047 13.8457 -17.5438 3.92876 -11.2047 3.92881 8.80188 GPRESSAVG: 4551000 -1.01209 13.824 -10.9183 13.4439 -17.5786 3.86757 -11.3686 3.82582 8.82573 TIMING: 4551000 CPU: 11919.4, 0.00264766/step Wall: 11919.4, 0.00264766/step, 4.00753 hours remaining, 206.250000 MB of memory in use. ENERGY: 4551000 624.0551 1853.6647 1851.1728 104.8433 -212910.5696 18048.9985 0.0000 0.0000 34714.5529 -155713.2823 300.5266 -190427.8353 -155612.7282 298.5640 -32.7296 0.6155 560816.6218 -3.2231 -3.2550 PRESSURE: 4552000 100.774 30.2324 -124.941 30.2335 62.5713 -22.5258 -124.941 -22.5257 18.4374 GPRESSURE: 4552000 101.85 109.649 -64.926 -33.0198 94.3832 28.5649 -196.364 -82.2796 90.7034 PRESSAVG: 4552000 17.7326 -12.2147 -7.45433 -12.2147 -33.1466 23.1425 -7.45434 23.1425 21.1361 GPRESSAVG: 4552000 17.7012 -12.1423 -7.69554 -11.8501 -33.3318 23.3165 -7.34942 22.7802 21.3382 TIMING: 4552000 CPU: 11921.9, 0.00257113/step Wall: 11921.9, 0.00257113/step, 3.89098 hours remaining, 206.250000 MB of memory in use. ENERGY: 4552000 618.3180 1812.0645 1824.3664 111.1324 -213103.4576 18301.3991 0.0000 0.0000 34469.0760 -155967.1012 298.4014 -190436.1772 -155876.5281 298.3809 60.5944 95.6456 561824.9040 1.9074 1.9025 LDB: ============= START OF LOAD BALANCING ============== 11925.9 LDB: ============== END OF LOAD BALANCING =============== 11925.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11925.9 LDB: ============= START OF LOAD BALANCING ============== 11926.2 LDB: Largest compute 5786 load 0.022769 is 19.0% of average load 0.119689 LDB: Average compute 0.001357 is 1.1% of average load 0.119689 LDB: TIME 11926.2 LOAD: AVG 0.119689 MAX 0.170306 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.672 MB LDB: TIME 11926.2 LOAD: AVG 0.119689 MAX 0.170306 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.672 MB LDB: TIME 11926.2 LOAD: AVG 0.119689 MAX 0.170306 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.672 MB LDB: ============== END OF LOAD BALANCING =============== 11926.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11926.2 PRESSURE: 4553000 274.644 -72.0741 12.7424 -72.0748 -21.0831 -151.568 12.7413 -151.567 221.327 GPRESSURE: 4553000 270.495 -27.83 4.52575 -64.4143 22.802 -170.924 71.632 -85.5412 280.396 PRESSAVG: 4553000 -10.1921 34.621 13.0028 34.621 -6.734 14.9729 13.0028 14.9729 -6.84 GPRESSAVG: 4553000 -9.98103 34.3905 13.2715 34.4081 -6.76842 15.4125 12.7873 14.9702 -6.99249 TIMING: 4553000 CPU: 11924.5, 0.00258397/step Wall: 11924.5, 0.00258397/step, 3.90969 hours remaining, 204.871094 MB of memory in use. ENERGY: 4553000 620.7906 1902.0543 1820.0554 95.6325 -213210.0793 18572.7368 0.0000 0.0000 34383.1068 -155815.7029 297.6572 -190198.8097 -155720.1446 298.5883 158.2962 191.2313 562487.1308 -7.9220 -7.9140 PRESSURE: 4554000 -9.33792 -124.352 -46.6081 -124.352 -306.479 174.755 -46.6078 174.754 -41.4955 GPRESSURE: 4554000 -10.3321 -85.8062 -94.354 -122.13 -306.158 165.785 -18.3567 172.49 50.7905 PRESSAVG: 4554000 45.4897 15.0349 23.0743 15.0349 -41.5745 -34.1559 23.0743 -34.1559 2.97546 GPRESSAVG: 4554000 45.461 15.1554 22.6489 14.9517 -41.4171 -34.8599 23.5777 -33.6514 2.8235 TIMING: 4554000 CPU: 11927.1, 0.00256825/step Wall: 11927.1, 0.00256825/step, 3.8852 hours remaining, 204.941406 MB of memory in use. ENERGY: 4554000 649.3790 1847.3698 1836.7263 113.5815 -212701.9218 17965.2701 0.0000 0.0000 34646.2498 -155643.3453 299.9352 -190289.5951 -155550.0720 299.2933 -119.1042 -88.5664 561581.2695 2.2969 2.2891 PRESSURE: 4555000 363.725 95.0536 50.3634 95.0534 67.3372 179.718 50.3635 179.718 -77.0966 GPRESSURE: 4555000 369.082 64.9104 -10.3471 118.93 120.674 222.368 152.903 188.385 -43.2257 PRESSAVG: 4555000 10.118 -4.46605 -3.47763 -4.46605 -0.980537 -41.6199 -3.4776 -41.6199 12.1101 GPRESSAVG: 4555000 10.3699 -4.25022 -3.30599 -4.35764 -0.966184 -41.5673 -3.37517 -41.9873 12.1278 TIMING: 4555000 CPU: 11929.7, 0.00257546/step Wall: 11929.7, 0.00257546/step, 3.89538 hours remaining, 204.941406 MB of memory in use. ENERGY: 4555000 639.7855 1871.5683 1836.3008 106.0509 -212433.7507 18033.7920 0.0000 0.0000 34789.2369 -155157.0163 301.1731 -189946.2532 -155059.8838 300.4509 117.9885 148.8434 563181.5323 7.0825 7.1772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4555000 WRITING COORDINATES TO RESTART FILE AT STEP 4555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4556000 -186.878 -32.2557 25.191 -32.2554 -268.036 -27.3905 25.191 -27.3904 -179.732 GPRESSURE: 4556000 -207.642 3.79956 59.3417 -54.049 -207.323 -71.185 70.9387 -60.1236 -115.199 PRESSAVG: 4556000 19.9418 -5.58633 -14.2818 -5.58631 -2.0367 9.18589 -14.2818 9.18586 1.74008 GPRESSAVG: 4556000 19.6733 -5.85735 -14.4841 -5.22253 -1.81604 9.18032 -14.803 9.23765 1.82285 TIMING: 4556000 CPU: 11932.3, 0.00260924/step Wall: 11932.3, 0.00260924/step, 3.94575 hours remaining, 204.941406 MB of memory in use. ENERGY: 4556000 632.4083 1887.1161 1833.4889 103.5544 -212326.0079 17784.6092 0.0000 0.0000 34678.7084 -155406.1226 300.2162 -190084.8310 -155311.9805 300.7319 -211.5483 -176.7214 561659.4002 6.5484 6.5600 LDB: ============= START OF LOAD BALANCING ============== 11936.3 LDB: ============== END OF LOAD BALANCING =============== 11936.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11936.3 LDB: ============= START OF LOAD BALANCING ============== 11936.5 LDB: Largest compute 5786 load 0.024251 is 20.3% of average load 0.119638 LDB: Average compute 0.001359 is 1.1% of average load 0.119638 LDB: TIME 11936.5 LOAD: AVG 0.119638 MAX 0.167959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.738 MB LDB: TIME 11936.5 LOAD: AVG 0.119638 MAX 0.167959 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.738 MB LDB: TIME 11936.5 LOAD: AVG 0.119638 MAX 0.167959 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11936.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11936.6 PRESSURE: 4557000 -46.4039 -102.591 -19.471 -102.591 83.338 -21.9079 -19.4709 -21.9075 -90.5459 GPRESSURE: 4557000 3.92427 -129.617 70.7928 -47.3815 88.097 1.38529 -62.1624 -79.3702 -49.3675 PRESSAVG: 4557000 5.47006 16.6235 -14.3176 16.6235 -15.3791 14.938 -14.3176 14.938 30.3794 GPRESSAVG: 4557000 5.79431 16.0711 -13.9903 16.8401 -15.5732 14.601 -14.1188 15.2365 30.4352 TIMING: 4557000 CPU: 11934.8, 0.00258006/step Wall: 11934.8, 0.00258006/step, 3.90091 hours remaining, 205.792969 MB of memory in use. ENERGY: 4557000 665.8614 1908.4854 1857.0854 106.3438 -212840.6223 18180.9435 0.0000 0.0000 34775.8071 -155346.0956 301.0568 -190121.9027 -155256.6511 300.3534 -17.8706 14.2179 563755.9957 6.8235 6.8854 PRESSURE: 4558000 -108.594 70.5854 97.053 70.5854 -44.0641 -24.8227 97.053 -24.8232 -4.93896 GPRESSURE: 4558000 -87.7193 8.94512 165.973 126.388 -33.2807 -88.0902 -11.7521 56.9891 49.8141 PRESSAVG: 4558000 47.3571 2.0215 -7.27309 2.02149 -33.6707 15.5793 -7.27303 15.5793 -9.214 GPRESSAVG: 4558000 47.4374 2.47359 -7.43997 1.53928 -33.4423 15.6083 -7.04598 15.5689 -9.50245 TIMING: 4558000 CPU: 11937.4, 0.00256995/step Wall: 11937.4, 0.00256995/step, 3.88491 hours remaining, 205.996094 MB of memory in use. ENERGY: 4558000 620.9382 1882.3853 1834.1322 112.8528 -213067.2852 18222.8708 0.0000 0.0000 34676.7772 -155717.3286 300.1995 -190394.1058 -155622.5144 298.9342 -52.5325 -23.7286 563203.8411 1.4908 1.4976 PRESSURE: 4559000 39.6376 103.305 54.6901 103.304 -101.938 39.7878 54.689 39.7877 -47.2249 GPRESSURE: 4559000 62.7887 125.882 69.0364 94.33 -72.3581 18.0722 -29.001 27.5035 2.63103 PRESSAVG: 4559000 8.33903 2.11473 -7.6804 2.11475 -2.6128 -2.00471 -7.68043 -2.00464 16.8911 GPRESSAVG: 4559000 8.49709 2.46351 -7.65608 2.10856 -2.89452 -2.05647 -7.9305 -2.48693 16.8955 TIMING: 4559000 CPU: 11940, 0.0025718/step Wall: 11940, 0.0025718/step, 3.88699 hours remaining, 206.140625 MB of memory in use. ENERGY: 4559000 622.8385 1899.1970 1851.6224 112.1089 -212866.5010 18101.1686 0.0000 0.0000 34749.8315 -155529.7341 300.8320 -190279.5656 -155433.3957 299.4847 -36.5084 -2.3128 563146.3133 7.5391 7.4994 PRESSURE: 4560000 77.7754 8.83352 80.3889 8.83439 -42.5399 147.711 80.3889 147.711 -118.563 GPRESSURE: 4560000 132.637 65.9076 77.7115 -37.3746 -38.3371 237.67 -37.7131 -0.42699 -81.9157 PRESSAVG: 4560000 -0.947977 -1.50129 -14.1039 -1.50131 -7.16491 12.7984 -14.1039 12.7984 15.1599 GPRESSAVG: 4560000 -0.882274 -1.49594 -14.3191 -1.36366 -7.05959 12.7651 -13.6485 13.0441 15.0991 TIMING: 4560000 CPU: 11942.6, 0.00257344/step Wall: 11942.6, 0.00257344/step, 3.88875 hours remaining, 206.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4560000 631.9759 1879.0979 1856.1596 116.5365 -212969.4458 18228.0728 0.0000 0.0000 34788.2550 -155469.3481 301.1646 -190257.6031 -155371.2334 299.6556 -27.7759 4.1280 561757.3636 2.3490 2.3857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4560000 WRITING COORDINATES TO RESTART FILE AT STEP 4560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11946.6 LDB: ============== END OF LOAD BALANCING =============== 11946.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11946.6 LDB: ============= START OF LOAD BALANCING ============== 11946.9 LDB: Largest compute 5786 load 0.024756 is 20.7% of average load 0.119620 LDB: Average compute 0.001353 is 1.1% of average load 0.119620 LDB: TIME 11946.9 LOAD: AVG 0.11962 MAX 0.170156 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 11946.9 LOAD: AVG 0.11962 MAX 0.170156 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.707 MB LDB: TIME 11946.9 LOAD: AVG 0.11962 MAX 0.170156 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.707 MB LDB: ============== END OF LOAD BALANCING =============== 11946.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11946.9 PRESSURE: 4561000 -114.668 29.1544 40.5912 29.1546 -19.3571 -143.527 40.592 -143.527 -65.8184 GPRESSURE: 4561000 -6.89204 62.172 57.6295 36.3625 -22.613 -136.813 37.5683 -108.418 -70.1313 PRESSAVG: 4561000 10.4177 -1.55886 5.80049 -1.5589 17.2399 0.277225 5.80044 0.277268 -11.3555 GPRESSAVG: 4561000 10.388 -1.07157 6.02128 -1.61515 17.0497 0.623906 5.12899 0.258723 -10.8852 TIMING: 4561000 CPU: 11945.2, 0.00260978/step Wall: 11945.2, 0.00260978/step, 3.94294 hours remaining, 205.484375 MB of memory in use. ENERGY: 4561000 662.2530 1853.4465 1836.4687 107.2221 -212477.9480 17945.2357 0.0000 0.0000 34586.9813 -155486.3407 299.4222 -190073.3220 -155389.2640 300.3809 -66.6146 -33.2121 562148.2375 5.4340 5.5175 PRESSURE: 4562000 -339.002 15.712 127.876 15.711 67.9201 -105.413 127.876 -105.413 65.1012 GPRESSURE: 4562000 -319.197 -34.469 129.467 13.3651 99.2046 -34.8649 94.4336 -111.155 119.848 PRESSAVG: 4562000 2.41618 -15.7633 -10.2485 -15.7633 -2.91632 -23.2502 -10.2485 -23.2502 18.1435 GPRESSAVG: 4562000 2.37165 -16.0121 -10.1568 -15.6362 -2.84488 -23.1499 -10.1768 -23.3242 17.8873 TIMING: 4562000 CPU: 11947.7, 0.00256907/step Wall: 11947.7, 0.00256907/step, 3.88073 hours remaining, 205.726562 MB of memory in use. ENERGY: 4562000 634.5320 1848.5274 1830.9053 102.4157 -212550.6493 17966.2244 0.0000 0.0000 34701.6271 -155466.4174 300.4147 -190168.0445 -155367.3462 299.8514 -68.6602 -33.3813 560874.0974 5.8811 5.8047 PRESSURE: 4563000 -155.509 100.045 166.251 100.044 -25.4511 201.256 166.251 201.257 -242.828 GPRESSURE: 4563000 -89.5898 152.25 88.8784 125.645 -47.3715 314.952 135.649 124.32 -187.865 PRESSAVG: 4563000 -32.2381 -18.5612 -23.063 -18.5612 5.12947 23.1153 -23.063 23.1153 23.9055 GPRESSAVG: 4563000 -32.0675 -18.6196 -22.9187 -18.7343 5.16018 22.9267 -23.0263 22.9497 23.9474 TIMING: 4563000 CPU: 11950.3, 0.00257572/step Wall: 11950.3, 0.00257572/step, 3.89006 hours remaining, 205.726562 MB of memory in use. ENERGY: 4563000 651.1794 1891.1400 1822.2199 107.9658 -212683.5741 17947.8715 0.0000 0.0000 34483.8953 -155779.3022 298.5297 -190263.1974 -155683.3177 299.1263 -141.2627 -108.2755 562496.8170 -1.0677 -0.9867 PRESSURE: 4564000 23.1539 92.2614 45.5434 92.2612 12.2572 -52.1989 45.5429 -52.1994 39.5331 GPRESSURE: 4564000 61.3063 253.418 69.2601 12.6166 39.994 -52.553 56.7957 -56.0966 78.9519 PRESSAVG: 4564000 13.2131 3.23653 3.692 3.23653 -0.722954 9.49149 3.69205 9.49147 -8.94657 GPRESSAVG: 4564000 13.2152 3.38607 3.68029 3.32953 -0.747267 8.98558 3.40675 9.80545 -8.9348 TIMING: 4564000 CPU: 11952.9, 0.00257673/step Wall: 11952.9, 0.00257673/step, 3.89086 hours remaining, 205.726562 MB of memory in use. ENERGY: 4564000 644.6161 1852.3190 1850.3386 112.5235 -213221.5102 18139.3956 0.0000 0.0000 34729.6379 -155892.6795 300.6571 -190622.3175 -155800.2484 298.7366 24.9814 60.0841 559381.2204 1.1812 1.1777 LDB: ============= START OF LOAD BALANCING ============== 11956.9 LDB: ============== END OF LOAD BALANCING =============== 11956.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11956.9 LDB: ============= START OF LOAD BALANCING ============== 11957.2 LDB: Largest compute 5786 load 0.024842 is 20.8% of average load 0.119659 LDB: Average compute 0.001364 is 1.1% of average load 0.119659 LDB: TIME 11957.2 LOAD: AVG 0.119659 MAX 0.171662 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.477 MB LDB: TIME 11957.2 LOAD: AVG 0.119659 MAX 0.171662 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.609 MB LDB: TIME 11957.2 LOAD: AVG 0.119659 MAX 0.171662 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11957.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11957.2 PRESSURE: 4565000 -266.823 -64.038 -176.932 -64.0378 -116.187 -78.7967 -176.932 -78.7962 53.0641 GPRESSURE: 4565000 -266.55 -8.84414 -110.859 -117.686 -53.2003 -21.4339 -205.701 -102.925 70.8315 PRESSAVG: 4565000 -13.8462 1.74458 -6.15354 1.7446 5.2527 11.8219 -6.1535 11.822 20.2293 GPRESSAVG: 4565000 -13.9965 0.949039 -6.19263 2.2551 5.49221 11.8819 -5.91515 11.8704 20.2016 TIMING: 4565000 CPU: 11955.5, 0.00258826/step Wall: 11955.5, 0.00258826/step, 3.90756 hours remaining, 205.222656 MB of memory in use. ENERGY: 4565000 610.4373 1848.4800 1839.8971 101.8451 -212820.4226 18086.7100 0.0000 0.0000 34520.3296 -155812.7236 298.8451 -190333.0532 -155713.7773 298.9670 -109.9820 -82.9731 562309.8188 3.8786 3.8991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4565000 WRITING COORDINATES TO RESTART FILE AT STEP 4565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4566000 54.7281 -100.624 43.9203 -100.623 89.038 -145.775 43.9205 -145.777 262.422 GPRESSURE: 4566000 47.3717 -121.766 15.6118 4.70215 130.581 -208.825 53.1499 -32.1541 316.494 PRESSAVG: 4566000 0.34182 2.07923 -5.69387 2.07919 39.9987 0.973988 -5.69389 0.973958 -18.4183 GPRESSAVG: 4566000 0.62441 2.15209 -5.70889 2.03004 39.8851 0.973014 -5.81765 0.186472 -18.4314 TIMING: 4566000 CPU: 11958.3, 0.00285543/step Wall: 11958.3, 0.00285543/step, 4.31011 hours remaining, 205.550781 MB of memory in use. ENERGY: 4566000 597.1674 1844.7740 1870.4720 122.5661 -213400.3062 18425.0888 0.0000 0.0000 34657.8362 -155882.4017 300.0356 -190540.2379 -155788.9862 299.1680 135.3962 164.8156 561112.2940 7.3074 7.3594 PRESSURE: 4567000 -88.8904 41.0408 227.303 41.0409 -70.4828 -40.7536 227.301 -40.7523 -408.541 GPRESSURE: 4567000 -45.6394 64.8987 292.82 90.4365 -51.0625 -52.8854 243.792 -87.2483 -358.949 PRESSAVG: 4567000 -42.6124 -0.32719 3.02305 -0.327189 25.8623 -13.1643 3.02306 -13.1642 2.52184 GPRESSAVG: 4567000 -42.5728 -0.0373888 3.01685 -0.503772 25.8802 -13.0955 3.07516 -12.9714 2.3451 TIMING: 4567000 CPU: 11960.9, 0.00256631/step Wall: 11960.9, 0.00256632/step, 3.873 hours remaining, 205.550781 MB of memory in use. ENERGY: 4567000 626.5204 1904.9417 1857.3552 111.1233 -212667.1694 17841.4690 0.0000 0.0000 34277.5825 -156048.1773 296.7437 -190325.7598 -155954.3483 298.4625 -189.3049 -151.8838 561346.9900 -4.7428 -4.7825 PRESSURE: 4568000 80.8547 -1.41513 87.4459 -1.4155 74.6048 46.3282 87.4457 46.328 -73.793 GPRESSURE: 4568000 76.8907 -107.854 131.126 59.8208 133.646 45.8498 137.916 18.8301 -35.3286 PRESSAVG: 4568000 20.5064 30.3481 42.8595 30.3481 -7.75477 3.57778 42.8596 3.57779 -18.716 GPRESSAVG: 4568000 20.276 30.8172 43.0035 30.1573 -7.76312 3.42894 42.4275 3.53284 -18.5117 TIMING: 4568000 CPU: 11963.5, 0.00257197/step Wall: 11963.5, 0.00257197/step, 3.88082 hours remaining, 205.550781 MB of memory in use. ENERGY: 4568000 631.2526 1899.2494 1816.8676 95.5243 -212962.2672 18354.7831 0.0000 0.0000 34484.3969 -155680.1934 298.5341 -190164.5903 -155586.5305 298.4051 27.2222 58.4028 563587.2274 -1.9881 -1.9996 LDB: ============= START OF LOAD BALANCING ============== 11967.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11967.5 LDB: =============== DONE WITH MIGRATION ================ 11967.5 LDB: ============= START OF LOAD BALANCING ============== 11967.8 LDB: Largest compute 5786 load 0.025568 is 21.4% of average load 0.119580 LDB: Average compute 0.001361 is 1.1% of average load 0.119580 LDB: TIME 11967.8 LOAD: AVG 0.11958 MAX 0.171522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 11967.8 LOAD: AVG 0.11958 MAX 0.171522 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.426 MB LDB: TIME 11967.8 LOAD: AVG 0.11958 MAX 0.171522 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11967.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11967.8 PRESSURE: 4569000 -201.754 22.361 -36.808 22.361 49.2415 -31.9657 -36.8076 -31.9655 145.19 GPRESSURE: 4569000 -191.028 99.5351 -87.742 -15.7027 51.8016 -16.8237 -39.4348 -106.427 224.393 PRESSAVG: 4569000 3.24942 39.4392 17.2511 39.4392 -31.5409 -9.93197 17.2511 -9.93199 27.5988 GPRESSAVG: 4569000 3.13887 39.642 17.0125 39.1795 -31.3869 -9.88343 17.4084 -9.61779 27.4944 TIMING: 4569000 CPU: 11966.1, 0.00258917/step Wall: 11966.1, 0.00258917/step, 3.90605 hours remaining, 204.710938 MB of memory in use. ENERGY: 4569000 608.9347 1887.5302 1850.3569 101.1500 -212753.3832 18006.3789 0.0000 0.0000 34787.1601 -155511.8724 301.1551 -190299.0325 -155414.1329 299.3124 -2.4408 28.3889 562600.1998 -0.2309 -0.2512 PRESSURE: 4570000 -105.033 -95.5193 72.7585 -95.5191 -217.538 61.4987 72.759 61.4969 -50.8025 GPRESSURE: 4570000 -120.529 -157.789 60.8305 44.5493 -134.876 30.0404 135.801 26.7917 -25.2244 PRESSAVG: 4570000 8.5055 19.4437 -10.2764 19.4437 -5.12145 -3.11215 -10.2764 -3.11214 -7.21734 GPRESSAVG: 4570000 8.47094 19.0311 -9.96627 19.5255 -4.93094 -3.75869 -10.4352 -2.73661 -7.26954 TIMING: 4570000 CPU: 11968.6, 0.0025763/step Wall: 11968.6, 0.0025763/step, 3.88592 hours remaining, 204.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4570000 655.0038 1880.7324 1828.2641 119.1671 -212774.5281 18072.6178 0.0000 0.0000 34538.3358 -155680.4071 299.0010 -190218.7429 -155583.5422 299.2737 -124.4578 -93.5434 562173.9390 -1.2778 -1.2432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4570000 WRITING COORDINATES TO RESTART FILE AT STEP 4570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4571000 -269.095 59.1708 12.7557 59.1706 -455.666 32.0898 12.7547 32.0905 -185.441 GPRESSURE: 4571000 -212.98 -6.41983 60.211 16.6164 -443.729 72.8773 -0.550859 28.8382 -160.153 PRESSAVG: 4571000 -20.0105 -20.4284 -5.34698 -20.4283 -6.64278 4.45402 -5.347 4.45401 17.2012 GPRESSAVG: 4571000 -19.6966 -20.7833 -5.39329 -20.0547 -6.88441 5.18363 -5.45221 3.8102 17.1879 TIMING: 4571000 CPU: 11971.3, 0.00263218/step Wall: 11971.3, 0.00263218/step, 3.96947 hours remaining, 204.710938 MB of memory in use. ENERGY: 4571000 642.8148 1897.4178 1856.3511 105.3471 -212642.0804 17725.5248 0.0000 0.0000 34779.5068 -155635.1180 301.0889 -190414.6248 -155534.3089 299.1357 -303.4006 -272.2875 562378.1592 -3.1507 -3.1310 PRESSURE: 4572000 19.3602 -108.357 -87.7382 -108.358 -30.9007 110.078 -87.7377 110.079 -168.133 GPRESSURE: 4572000 43.868 -82.8617 -32.4542 -37.2008 -39.8121 108.182 -90.2715 93.2276 -69.5517 PRESSAVG: 4572000 13.3431 11.5563 16.2883 11.5563 0.306868 -10.7632 16.2883 -10.7632 6.47563 GPRESSAVG: 4572000 13.2235 12.003 16.3729 11.2927 0.0262849 -10.6347 16.4517 -10.3614 6.86611 TIMING: 4572000 CPU: 11973.8, 0.00256823/step Wall: 11973.8, 0.00256823/step, 3.87232 hours remaining, 204.710938 MB of memory in use. ENERGY: 4572000 652.9553 1921.8347 1836.8756 104.8702 -212874.6721 18069.9824 0.0000 0.0000 34737.8033 -155550.3507 300.7278 -190288.1540 -155452.7933 299.2532 -59.8912 -21.8319 561838.5751 6.7085 6.7053 LDB: ============= START OF LOAD BALANCING ============== 11977.9 LDB: ============== END OF LOAD BALANCING =============== 11977.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11977.9 LDB: ============= START OF LOAD BALANCING ============== 11978.1 LDB: Largest compute 5786 load 0.024102 is 20.1% of average load 0.119625 LDB: Average compute 0.001350 is 1.1% of average load 0.119625 LDB: TIME 11978.1 LOAD: AVG 0.119625 MAX 0.174733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.762 MB LDB: TIME 11978.1 LOAD: AVG 0.119625 MAX 0.174733 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.883 MB LDB: TIME 11978.1 LOAD: AVG 0.119625 MAX 0.174733 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11978.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11978.1 PRESSURE: 4573000 -315.915 4.04343 256.622 4.04289 58.2265 -13.8274 256.623 -13.8267 -11.6954 GPRESSURE: 4573000 -300.777 58.2865 245.249 -50.1488 122.301 -83.2893 181.66 20.6855 4.84503 PRESSAVG: 4573000 -31.9582 0.382812 1.24324 0.382823 10.9596 -12.4213 1.24328 -12.4212 42.6524 GPRESSAVG: 4573000 -32.1434 0.759492 0.878314 0.584458 11.286 -12.6783 1.13286 -13.2273 42.5545 TIMING: 4573000 CPU: 11976.4, 0.00258954/step Wall: 11976.4, 0.00258954/step, 3.90373 hours remaining, 206.691406 MB of memory in use. ENERGY: 4573000 644.9479 1967.7781 1819.8525 112.1493 -212778.6872 17810.4531 0.0000 0.0000 34482.9211 -155940.5851 298.5213 -190423.5063 -155847.0273 298.7060 -89.7945 -57.8770 559751.8722 7.2179 7.2324 PRESSURE: 4574000 176.626 -103.543 -136.539 -103.543 175.112 23.6582 -136.538 23.658 302.226 GPRESSURE: 4574000 208.362 -123.904 -185.686 -111.621 218.188 -56.7963 -122.73 -13.181 326.952 PRESSAVG: 4574000 -7.56955 -7.49332 15.0547 -7.49336 26.3348 -4.20752 15.0547 -4.20753 16.0378 GPRESSAVG: 4574000 -7.70185 -7.97732 15.4761 -7.1126 26.4082 -4.44931 15.2518 -3.84207 16.0742 TIMING: 4574000 CPU: 11979, 0.0025788/step Wall: 11979, 0.0025788/step, 3.88683 hours remaining, 207.078125 MB of memory in use. ENERGY: 4574000 667.5729 1934.6479 1827.4874 99.8223 -213070.5531 18285.0131 0.0000 0.0000 34571.5885 -155684.4210 299.2889 -190256.0096 -155590.4566 299.1219 217.9881 251.1673 559808.9049 11.6010 11.5935 PRESSURE: 4575000 -31.6633 161.303 32.2837 161.302 -179.37 87.8529 32.2842 87.853 -78.8851 GPRESSURE: 4575000 -6.03818 231.645 111.128 142.93 -159.002 49.5205 89.584 175.579 -28.7554 PRESSAVG: 4575000 15.8302 23.1548 -8.52669 23.1549 -23.8777 8.83818 -8.52671 8.8382 -2.65577 GPRESSAVG: 4575000 16.049 23.1495 -8.49941 22.8503 -24.0154 8.95903 -8.64359 8.99728 -2.51872 TIMING: 4575000 CPU: 11981.6, 0.00257909/step Wall: 11981.6, 0.00257909/step, 3.88654 hours remaining, 207.078125 MB of memory in use. ENERGY: 4575000 626.7188 1883.3133 1824.6612 99.2387 -212953.1176 18127.8948 0.0000 0.0000 34762.8492 -155628.4416 300.9447 -190391.2908 -155530.8983 299.5981 -96.6396 -64.5986 562298.8855 -3.5677 -3.4951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4575000 WRITING COORDINATES TO RESTART FILE AT STEP 4575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4576000 128.109 21.046 -35.2042 21.0452 18.6471 -16.5488 -35.2052 -16.5484 -43.1901 GPRESSURE: 4576000 162.589 94.7101 -32.0366 62.822 105.062 7.89515 -20.9511 10.1693 -60.2831 PRESSAVG: 4576000 17.0135 35.3162 39.2772 35.3162 0.288255 20.789 39.2772 20.789 -6.33628 GPRESSAVG: 4576000 16.8975 35.3334 38.7643 35.4973 0.389557 20.4777 39.4889 20.9538 -6.26044 TIMING: 4576000 CPU: 11984.2, 0.00259506/step Wall: 11984.2, 0.00259506/step, 3.90989 hours remaining, 207.078125 MB of memory in use. ENERGY: 4576000 613.7975 1868.6125 1882.0907 115.3487 -212976.6525 18148.7039 0.0000 0.0000 34662.0969 -155686.0023 300.0724 -190348.0992 -155586.2207 299.2966 34.5222 69.1225 562119.3798 3.6552 3.6755 LDB: ============= START OF LOAD BALANCING ============== 11988.2 LDB: ============== END OF LOAD BALANCING =============== 11988.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11988.2 LDB: ============= START OF LOAD BALANCING ============== 11988.5 LDB: Largest compute 5786 load 0.024113 is 20.2% of average load 0.119667 LDB: Average compute 0.001355 is 1.1% of average load 0.119667 LDB: TIME 11988.5 LOAD: AVG 0.119667 MAX 0.177165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.48 MB LDB: TIME 11988.5 LOAD: AVG 0.119667 MAX 0.177165 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.48 MB LDB: TIME 11988.5 LOAD: AVG 0.119667 MAX 0.177165 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.48 MB LDB: ============== END OF LOAD BALANCING =============== 11988.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11988.5 PRESSURE: 4577000 129.839 -111.57 62.3144 -111.57 -291.335 109.563 62.315 109.564 -180.398 GPRESSURE: 4577000 162.12 -113.506 36.5409 -108.324 -241.232 76.4305 30.2402 69.1631 -173.323 PRESSAVG: 4577000 13.6301 14.854 -3.58693 14.8541 -10.1616 -14.0639 -3.58691 -14.0639 -26.1723 GPRESSAVG: 4577000 13.598 15.3347 -3.3626 14.7574 -10.2339 -13.9334 -4.05534 -14.0849 -26.2915 TIMING: 4577000 CPU: 11986.8, 0.00258479/step Wall: 11986.8, 0.00258479/step, 3.89371 hours remaining, 207.871094 MB of memory in use. ENERGY: 4577000 630.5179 1908.2377 1850.6458 108.4963 -212961.7119 18237.5451 0.0000 0.0000 34521.6867 -155704.5824 298.8569 -190226.2691 -155607.1142 299.2334 -113.9645 -84.1449 563479.3031 -7.5680 -7.6425 PRESSURE: 4578000 -362.744 41.056 -99.8448 41.0558 -79.3903 40.5016 -99.8454 40.503 52.9064 GPRESSURE: 4578000 -322.122 -42.2318 -153.497 34.6195 -72.4592 87.0752 -64.082 -74.8767 103.901 PRESSAVG: 4578000 -48.2201 3.22435 13.6526 3.22438 21.6099 -18.5603 13.6526 -18.5604 43.4266 GPRESSAVG: 4578000 -48.0853 2.45685 13.8207 3.41584 21.4209 -18.2328 13.5449 -18.5543 43.5908 TIMING: 4578000 CPU: 11989.3, 0.00256921/step Wall: 11989.3, 0.00256921/step, 3.86952 hours remaining, 207.871094 MB of memory in use. ENERGY: 4578000 642.5920 1869.2815 1873.9195 110.3632 -212824.3483 18088.0534 0.0000 0.0000 34549.9030 -155690.2358 299.1012 -190240.1387 -155597.4389 298.6375 -129.7426 -96.8932 563369.4559 5.6055 5.6422 PRESSURE: 4579000 256.235 -71.0351 -7.89937 -71.0363 -27.53 -246.569 -7.89966 -246.568 150.122 GPRESSURE: 4579000 250.485 -167.438 -103.055 -17.4329 18.6238 -299.598 -34.3823 -229.185 193.801 PRESSAVG: 4579000 -14.4933 -10.0706 14.2463 -10.0706 -0.824196 42.4622 14.2463 42.4622 -1.75705 GPRESSAVG: 4579000 -14.3871 -9.46076 14.2431 -10.2796 -0.955525 41.8465 14.5846 42.6234 -1.80298 TIMING: 4579000 CPU: 11991.9, 0.00257128/step Wall: 11991.9, 0.00257128/step, 3.87192 hours remaining, 207.871094 MB of memory in use. ENERGY: 4579000 614.3792 1855.2648 1883.2986 112.3085 -212890.2338 18220.3942 0.0000 0.0000 34511.1967 -155693.3917 298.7661 -190204.5884 -155598.5214 299.2464 126.2757 154.3032 559940.1348 -5.6915 -5.7152 PRESSURE: 4580000 -86.6347 7.15079 -98.1051 7.15082 -101.404 -73.9474 -98.1053 -73.9456 -93.426 GPRESSURE: 4580000 -40.9484 61.0326 -76.1088 29.6705 -80.543 -56.3181 -60.2623 -48.8893 -66.9685 PRESSAVG: 4580000 -8.73001 10.2326 -13.9865 10.2327 7.09067 -9.47444 -13.9865 -9.47443 4.28691 GPRESSAVG: 4580000 -8.80424 10.391 -14.2039 10.4613 7.59991 -9.14904 -13.9505 -9.82475 4.22171 TIMING: 4580000 CPU: 11994.5, 0.00257162/step Wall: 11994.5, 0.00257162/step, 3.87172 hours remaining, 207.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4580000 634.2018 1907.6286 1826.9835 114.8550 -212551.9376 18002.9048 0.0000 0.0000 34531.3912 -155533.9726 298.9409 -190065.3638 -155441.3300 299.4149 -93.8214 -62.8200 563386.6543 0.8825 1.0058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4580000 WRITING COORDINATES TO RESTART FILE AT STEP 4580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11998.6 LDB: ============== END OF LOAD BALANCING =============== 11998.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11998.6 LDB: ============= START OF LOAD BALANCING ============== 11998.8 LDB: Largest compute 5786 load 0.024824 is 20.7% of average load 0.119635 LDB: Average compute 0.001355 is 1.1% of average load 0.119635 LDB: TIME 11998.8 LOAD: AVG 0.119635 MAX 0.172551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.105 MB LDB: TIME 11998.8 LOAD: AVG 0.119635 MAX 0.172551 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.105 MB LDB: TIME 11998.8 LOAD: AVG 0.119635 MAX 0.172551 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11998.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11998.8 PRESSURE: 4581000 -105.057 -50.7603 99.0942 -50.7593 105.402 165.998 99.0937 165.998 36.0483 GPRESSURE: 4581000 -120.149 11.9374 120.549 -52.5702 157.756 216.057 19.5488 149.456 92.2046 PRESSAVG: 4581000 13.8076 -4.91254 -21.6924 -4.91258 -10.9467 -4.23986 -21.6924 -4.2399 7.68506 GPRESSAVG: 4581000 13.7234 -5.31115 -21.2111 -4.78315 -10.8109 -4.47194 -21.9535 -3.85061 7.64991 TIMING: 4581000 CPU: 11997.1, 0.00265251/step Wall: 11997.1, 0.00265251/step, 3.99276 hours remaining, 207.058594 MB of memory in use. ENERGY: 4581000 630.7282 1853.2541 1840.2970 113.1505 -212440.6842 17966.5857 0.0000 0.0000 34343.8377 -155692.8311 297.3172 -190036.6688 -155604.6933 299.7351 12.1314 43.2706 561023.7767 3.5153 3.5208 PRESSURE: 4582000 -54.6338 109.007 131.835 109.007 -27.0325 -39.1704 131.835 -39.1708 -216.441 GPRESSURE: 4582000 -16.6662 129.899 150.611 108.682 -19.4393 -37.8552 70.1347 3.55143 -172.546 PRESSAVG: 4582000 17.0179 14.1373 15.0036 14.1373 7.26001 18.0238 15.0036 18.0237 -8.94632 GPRESSAVG: 4582000 17.2238 14.5246 14.653 13.875 6.8807 18.0993 14.9215 17.6272 -8.90498 TIMING: 4582000 CPU: 11999.7, 0.00257182/step Wall: 11999.7, 0.00257182/step, 3.87059 hours remaining, 207.328125 MB of memory in use. ENERGY: 4582000 650.3662 1833.5338 1813.4489 98.8157 -212869.1492 18159.7237 0.0000 0.0000 34345.3349 -155967.9261 297.3302 -190313.2610 -155867.4896 298.5396 -99.3691 -69.5506 561590.8943 5.1105 5.0665 PRESSURE: 4583000 -174.092 -82.0981 9.6215 -82.0982 -326.267 -84.913 9.62165 -84.913 -75.1556 GPRESSURE: 4583000 -180.932 -99.0859 -152.202 -55.7466 -245.85 -49.7113 -16.3047 -100.3 -53.014 PRESSAVG: 4583000 31.079 34.1963 24.6557 34.1963 -52.1608 -12.6706 24.6557 -12.6706 -5.03911 GPRESSAVG: 4583000 30.9824 33.8712 24.5263 34.5248 -52.0163 -12.735 24.7994 -12.7548 -5.02898 TIMING: 4583000 CPU: 12002.3, 0.00257632/step Wall: 12002.3, 0.00257632/step, 3.87665 hours remaining, 207.328125 MB of memory in use. ENERGY: 4583000 693.1957 1889.6937 1867.9586 111.8224 -212819.8528 18019.8508 0.0000 0.0000 34295.7230 -155941.6086 296.9007 -190237.3316 -155849.3669 298.7514 -191.8383 -159.9319 563435.3064 -8.7070 -8.6876 PRESSURE: 4584000 -20.4868 41.5342 45.9985 41.5344 -113.052 -56.6529 45.9978 -56.6531 -98.0123 GPRESSURE: 4584000 -53.8396 -1.43165 24.7772 1.1534 -6.03875 -55.2922 6.49985 7.27157 -69.6038 PRESSAVG: 4584000 -8.48984 14.6663 -6.89508 14.6663 1.00546 -44.3275 -6.89508 -44.3275 4.86002 GPRESSAVG: 4584000 -8.69558 14.6611 -6.54647 14.4995 0.931798 -44.6542 -7.06172 -44.2164 5.33516 TIMING: 4584000 CPU: 12004.9, 0.00257505/step Wall: 12004.9, 0.00257505/step, 3.87403 hours remaining, 207.328125 MB of memory in use. ENERGY: 4584000 645.1045 1871.3237 1837.6075 106.4999 -212694.9427 18067.5124 0.0000 0.0000 34620.0779 -155546.8168 299.7087 -190166.8947 -155444.8444 298.5696 -77.1835 -43.1607 560711.3712 -0.8748 -0.8095 LDB: ============= START OF LOAD BALANCING ============== 12008.9 LDB: ============== END OF LOAD BALANCING =============== 12008.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12008.9 LDB: ============= START OF LOAD BALANCING ============== 12009.1 LDB: Largest compute 5797 load 0.022980 is 19.2% of average load 0.119686 LDB: Average compute 0.001353 is 1.1% of average load 0.119686 LDB: TIME 12009.1 LOAD: AVG 0.119686 MAX 0.173064 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.684 MB LDB: TIME 12009.1 LOAD: AVG 0.119686 MAX 0.173064 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.762 MB LDB: TIME 12009.1 LOAD: AVG 0.119686 MAX 0.173064 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.762 MB LDB: ============== END OF LOAD BALANCING =============== 12009.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12009.1 PRESSURE: 4585000 -247.279 49.5717 89.595 49.5715 48.2999 -124.397 89.5957 -124.396 -25.8755 GPRESSURE: 4585000 -212.413 23.2366 76.2509 2.77383 35.1128 -100.345 81.2865 -79.2454 39.4943 PRESSAVG: 4585000 4.45586 -11.1264 7.78791 -11.1264 19.2151 11.4607 7.78788 11.4607 -5.58047 GPRESSAVG: 4585000 4.80106 -10.8346 7.73146 -11.2283 19.1295 11.9725 8.07313 11.3668 -5.61614 TIMING: 4585000 CPU: 12007.4, 0.00259045/step Wall: 12007.4, 0.00259045/step, 3.89647 hours remaining, 205.363281 MB of memory in use. ENERGY: 4585000 627.8788 1837.9606 1841.5449 96.3311 -212560.5240 18012.9534 0.0000 0.0000 34383.3823 -155760.4728 297.6596 -190143.8551 -155665.7845 299.6741 -74.9514 -45.9353 561470.7218 6.0301 6.1048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4585000 WRITING COORDINATES TO RESTART FILE AT STEP 4585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4586000 -14.3593 -25.7449 165.994 -25.7452 -77.62 -32.5534 165.995 -32.5537 -14.5649 GPRESSURE: 4586000 7.53393 -33.539 160.564 -6.35752 -34.9708 6.73799 154.87 -53.7379 15.8231 PRESSAVG: 4586000 -42.2343 -14.514 15.2822 -14.5141 19.8454 14.8816 15.2822 14.8817 29.459 GPRESSAVG: 4586000 -42.2202 -14.4986 15.1431 -14.5797 19.9879 14.6992 15.0204 15.0986 29.2221 TIMING: 4586000 CPU: 12013, 0.00553526/step Wall: 12013, 0.00553526/step, 8.32441 hours remaining, 205.363281 MB of memory in use. ENERGY: 4586000 649.2940 1878.2318 1831.7115 96.4753 -212829.7882 18108.7782 0.0000 0.0000 34599.8133 -155665.4839 299.5332 -190265.2973 -155570.0935 299.5671 -35.5147 -3.8712 561511.4075 2.3567 2.3300 PRESSURE: 4587000 33.812 165.324 80.4428 165.325 173.569 -44.9438 80.4429 -44.9439 -165.784 GPRESSURE: 4587000 64.7557 113.789 168.727 139.561 190.09 40.4199 112.154 -63.4124 -114.641 PRESSAVG: 4587000 31.6379 10.5516 25.3876 10.5516 -9.31196 14.499 25.3876 14.499 -12.885 GPRESSAVG: 4587000 31.4438 10.5673 25.2756 10.4829 -9.28757 14.4093 25.9069 14.3407 -12.7386 TIMING: 4587000 CPU: 12015.5, 0.00257118/step Wall: 12015.5, 0.00257118/step, 3.86605 hours remaining, 205.500000 MB of memory in use. ENERGY: 4587000 642.5847 1876.9912 1843.7074 100.8650 -213027.7764 18219.6156 0.0000 0.0000 34396.3019 -155947.7106 297.7714 -190344.0125 -155852.2347 299.2756 13.8654 46.7349 561424.6560 3.1470 3.1392 PRESSURE: 4588000 -82.0418 63.4421 -19.1348 63.4411 -317.164 -42.3602 -19.1349 -42.3603 -242.69 GPRESSURE: 4588000 -88.7238 179.801 37.1625 -49.6893 -311.96 -35.9647 -55.302 -32.3102 -136.616 PRESSAVG: 4588000 8.49531 -9.14077 -10.8809 -9.1408 -24.4843 17.2933 -10.8809 17.2932 8.31708 GPRESSAVG: 4588000 8.6592 -9.52448 -10.7118 -8.82078 -24.4862 17.4148 -11.4932 18.028 8.21189 TIMING: 4588000 CPU: 12018.1, 0.0025814/step Wall: 12018.1, 0.0025814/step, 3.8807 hours remaining, 205.703125 MB of memory in use. ENERGY: 4588000 642.9958 1893.9835 1819.5271 102.2575 -212871.8628 17998.5242 0.0000 0.0000 34419.1113 -155995.4636 297.9689 -190414.5748 -155904.8454 299.5959 -213.9650 -179.1000 564326.1992 -2.5573 -2.5384 LDB: ============= START OF LOAD BALANCING ============== 12022.2 LDB: ============== END OF LOAD BALANCING =============== 12022.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12022.2 LDB: ============= START OF LOAD BALANCING ============== 12022.4 LDB: Largest compute 5797 load 0.022012 is 18.4% of average load 0.119702 LDB: Average compute 0.001351 is 1.1% of average load 0.119702 LDB: TIME 12022.4 LOAD: AVG 0.119702 MAX 0.174765 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.012 MB LDB: TIME 12022.4 LOAD: AVG 0.119702 MAX 0.174765 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.012 MB LDB: TIME 12022.4 LOAD: AVG 0.119702 MAX 0.174765 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.012 MB LDB: ============== END OF LOAD BALANCING =============== 12022.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12022.4 PRESSURE: 4589000 -361.931 -43.1269 139.417 -43.1268 -343.646 143.455 139.418 143.454 -136.759 GPRESSURE: 4589000 -307.622 -4.24261 172.849 -137.032 -319.236 145.683 126.766 95.3565 -113.014 PRESSAVG: 4589000 8.02017 13.8601 0.0691965 13.8601 -8.17807 -35.7263 0.0691434 -35.7263 -4.2654 GPRESSAVG: 4589000 7.81095 14.0377 -0.27887 13.4513 -8.02164 -35.4517 0.252845 -36.1942 -4.37503 TIMING: 4589000 CPU: 12020.7, 0.00258798/step Wall: 12020.7, 0.00258798/step, 3.88987 hours remaining, 206.585938 MB of memory in use. ENERGY: 4589000 665.1493 1905.3557 1848.6725 97.7849 -212952.4485 17946.3752 0.0000 0.0000 34849.8686 -155639.2423 301.6980 -190489.1109 -155548.4487 298.6609 -280.7787 -246.6238 562785.6557 -1.4744 -1.5286 PRESSURE: 4590000 -1.74473 -42.8122 23.0828 -42.8122 208.018 -93.2944 23.0809 -93.2942 127.137 GPRESSURE: 4590000 44.6228 -18.6828 15.2747 -73.4209 216.758 -124.058 -36.4736 -85.34 171.913 PRESSAVG: 4590000 -0.830832 21.4425 -5.65701 21.4425 -1.4683 -0.632273 -5.65702 -0.632277 0.990175 GPRESSAVG: 4590000 -0.869386 21.2048 -5.48571 22.1636 -1.68912 -1.10082 -5.99228 -0.639109 1.42973 TIMING: 4590000 CPU: 12023.3, 0.00257419/step Wall: 12023.3, 0.00257419/step, 3.86843 hours remaining, 206.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4590000 637.6130 1907.3927 1838.0703 108.3080 -213113.6289 18367.7928 0.0000 0.0000 34616.4587 -155637.9934 299.6773 -190254.4520 -155543.5508 299.3343 111.1370 144.4313 561326.3148 -0.4363 -0.3763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4590000 WRITING COORDINATES TO RESTART FILE AT STEP 4590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4591000 73.0063 189.9 -11.9007 189.9 78.3597 -14.6266 -11.9005 -14.6278 -113.469 GPRESSURE: 4591000 81.319 150.732 18.8257 218.015 93.7717 -11.1322 36.3314 -81.0061 -34.0135 PRESSAVG: 4591000 -9.90313 1.3719 -12.7481 1.37191 36.4252 -7.56331 -12.7481 -7.56328 -7.58966 GPRESSAVG: 4591000 -9.68193 1.78442 -12.3282 0.980375 36.2524 -7.46615 -12.4287 -7.77417 -7.66052 TIMING: 4591000 CPU: 12025.9, 0.00259237/step Wall: 12025.9, 0.00259237/step, 3.89503 hours remaining, 206.730469 MB of memory in use. ENERGY: 4591000 626.5799 1895.5161 1812.1845 109.5713 -212474.7794 18108.9679 0.0000 0.0000 34754.7025 -155167.2572 300.8741 -189921.9597 -155075.6408 300.3231 12.6323 47.0258 563433.5638 6.3108 6.3033 PRESSURE: 4592000 -69.1163 -72.9562 33.4981 -72.9573 -269.583 29.9625 33.4987 29.9632 19.6619 GPRESSURE: 4592000 -59.2799 -120.944 60.2772 56.7783 -231.742 -60.1047 103.039 22.9358 87.1192 PRESSAVG: 4592000 -7.89973 14.934 11.8291 14.934 -10.8057 -9.43994 11.8291 -9.43996 11.0052 GPRESSAVG: 4592000 -7.80223 14.4996 11.3224 15.2551 -10.779 -9.45461 11.8963 -9.46226 10.9904 TIMING: 4592000 CPU: 12028.5, 0.0025767/step Wall: 12028.5, 0.0025767/step, 3.87077 hours remaining, 206.730469 MB of memory in use. ENERGY: 4592000 630.9091 1878.4590 1843.0544 117.8960 -212686.5768 18151.2053 0.0000 0.0000 34588.1181 -155476.9349 299.4320 -190065.0530 -155383.9981 300.5232 -106.3459 -67.9676 563955.3017 -2.5667 -2.5303 LDB: ============= START OF LOAD BALANCING ============== 12032.5 LDB: ============== END OF LOAD BALANCING =============== 12032.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12032.5 LDB: ============= START OF LOAD BALANCING ============== 12032.7 LDB: Largest compute 5786 load 0.023158 is 19.4% of average load 0.119597 LDB: Average compute 0.001353 is 1.1% of average load 0.119597 LDB: TIME 12032.7 LOAD: AVG 0.119597 MAX 0.174311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 12032.7 LOAD: AVG 0.119597 MAX 0.174311 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: TIME 12032.7 LOAD: AVG 0.119597 MAX 0.174311 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: ============== END OF LOAD BALANCING =============== 12032.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12032.8 PRESSURE: 4593000 34.6578 -148.427 50.9301 -148.427 -18.6441 -28.6156 50.9299 -28.6154 2.40982 GPRESSURE: 4593000 10.3979 -172.15 53.6343 -118.822 -12.4469 -60.3591 48.9012 -67.0319 128.329 PRESSAVG: 4593000 -8.54177 -16.4474 5.05391 -16.4474 2.71126 -22.9089 5.05393 -22.9089 7.22997 GPRESSAVG: 4593000 -8.49269 -16.3194 5.27934 -16.5436 2.79879 -22.7845 4.79665 -22.9562 7.20032 TIMING: 4593000 CPU: 12031.1, 0.0025899/step Wall: 12031.1, 0.0025899/step, 3.88988 hours remaining, 206.066406 MB of memory in use. ENERGY: 4593000 669.1938 1890.1820 1838.3795 105.1959 -212829.9039 18174.6517 0.0000 0.0000 34508.9125 -155643.3886 298.7463 -190152.3011 -155546.7662 299.1419 6.1412 42.0933 561703.5723 0.4665 0.5021 PRESSURE: 4594000 -19.1236 -42.297 102.11 -42.2955 -183.283 80.2836 102.11 80.2836 -149.255 GPRESSURE: 4594000 53.1134 1.70989 120.746 -37.7957 -179.951 137.916 -9.8713 52.1855 -142.682 PRESSAVG: 4594000 19.4631 18.5571 4.5605 18.5572 -27.8071 21.8008 4.56052 21.8008 -16.1462 GPRESSAVG: 4594000 19.4197 18.1259 4.23316 18.6868 -27.8841 22.398 4.57698 21.6859 -16.1216 TIMING: 4594000 CPU: 12033.6, 0.00257029/step Wall: 12033.6, 0.00257029/step, 3.85972 hours remaining, 206.089844 MB of memory in use. ENERGY: 4594000 632.0254 1857.5848 1829.9297 105.2066 -212833.7737 18163.4225 0.0000 0.0000 34444.0223 -155801.5824 298.1845 -190245.6047 -155713.7971 299.2854 -117.2205 -89.8396 565301.2173 -8.1634 -8.1953 PRESSURE: 4595000 75.9931 -134.862 20.2823 -134.86 -193.525 -129.691 20.2819 -129.692 -12.471 GPRESSURE: 4595000 54.1061 -116.549 35.3619 -146.805 -131.066 -103.063 34.9373 -225.027 61.327 PRESSAVG: 4595000 2.57982 -12.9314 7.09029 -12.9314 -26.1106 -18.558 7.09033 -18.558 2.95395 GPRESSAVG: 4595000 2.54955 -12.6425 7.109 -13.1453 -26.1318 -19.044 7.3321 -18.5618 3.03403 TIMING: 4595000 CPU: 12036.2, 0.00256741/step Wall: 12036.2, 0.00256741/step, 3.85468 hours remaining, 206.089844 MB of memory in use. ENERGY: 4595000 613.0632 1834.7088 1893.9198 101.0508 -213297.1383 18358.9693 0.0000 0.0000 34542.4450 -155952.9814 299.0366 -190495.4264 -155859.2892 298.4382 -43.3344 -5.2110 561075.8344 -6.8589 -6.8494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4595000 WRITING COORDINATES TO RESTART FILE AT STEP 4595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4596000 -26.2247 -14.9544 1.50754 -14.9564 -37.2384 -84.6351 1.50752 -84.6351 -124.62 GPRESSURE: 4596000 -13.4596 -44.4505 -21.1666 -28.449 42.8427 -132.445 12.5354 -54.883 -114.278 PRESSAVG: 4596000 -34.5546 -9.12163 7.46363 -9.12161 -12.2979 -10.3111 7.46359 -10.3111 40.0102 GPRESSAVG: 4596000 -34.5939 -9.53909 7.81739 -8.86779 -12.192 -10.213 7.38408 -10.3866 40.0741 TIMING: 4596000 CPU: 12038.8, 0.00265026/step Wall: 12038.8, 0.00265026/step, 3.97834 hours remaining, 206.089844 MB of memory in use. ENERGY: 4596000 657.5572 1931.0442 1852.4527 102.6345 -212771.9441 18036.7815 0.0000 0.0000 34331.4434 -155860.0307 297.2099 -190191.4741 -155762.5162 298.7616 -62.6944 -28.2982 562184.3938 -2.2808 -2.2373 LDB: ============= START OF LOAD BALANCING ============== 12042.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12042.9 LDB: =============== DONE WITH MIGRATION ================ 12042.9 LDB: ============= START OF LOAD BALANCING ============== 12043.1 LDB: Largest compute 5795 load 0.023043 is 19.2% of average load 0.119729 LDB: Average compute 0.001345 is 1.1% of average load 0.119729 LDB: TIME 12043.1 LOAD: AVG 0.119729 MAX 0.175017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.051 MB LDB: TIME 12043.1 LOAD: AVG 0.119729 MAX 0.175017 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 12043.1 LOAD: AVG 0.119729 MAX 0.175017 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: ============== END OF LOAD BALANCING =============== 12043.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12043.1 PRESSURE: 4597000 -67.4837 -13.3169 -31.086 -13.3169 28.0888 -147.071 -31.0847 -147.07 -26.2724 GPRESSURE: 4597000 -54.0393 36.8624 -45.8195 -31.0652 70.4958 -137.235 -46.6352 -106.897 11.9977 PRESSAVG: 4597000 3.8112 -5.37081 -17.1799 -5.37081 27.5905 -14.71 -17.1799 -14.7101 -10.3176 GPRESSAVG: 4597000 3.69223 -4.5537 -17.1519 -5.80507 27.3755 -14.3384 -17.7448 -14.3948 -10.1421 TIMING: 4597000 CPU: 12041.4, 0.00258046/step Wall: 12041.4, 0.00258046/step, 3.87285 hours remaining, 206.113281 MB of memory in use. ENERGY: 4597000 631.9241 1889.1223 1845.2665 114.5672 -212892.2373 18107.7007 0.0000 0.0000 34479.8372 -155823.8192 298.4946 -190303.6564 -155727.0283 299.2078 -21.8891 9.4847 562038.8162 7.0280 6.9752 PRESSURE: 4598000 -119.381 -155.857 77.1275 -155.857 8.8159 -99.6879 77.1272 -99.688 -41.3127 GPRESSURE: 4598000 -100.706 -135.1 59.9781 -171.864 43.5049 -48.6946 113.672 -131.206 15.105 PRESSAVG: 4598000 -23.58 -14.368 40.9883 -14.368 25.4969 -17.0882 40.9882 -17.0882 9.76199 GPRESSAVG: 4598000 -23.4006 -15.1097 40.5407 -13.5475 25.6286 -16.6107 41.4241 -17.1829 9.40179 TIMING: 4598000 CPU: 12044, 0.00256757/step Wall: 12044, 0.00256757/step, 3.85277 hours remaining, 206.210938 MB of memory in use. ENERGY: 4598000 657.0442 1865.9546 1841.7860 109.7456 -213152.4495 18243.2023 0.0000 0.0000 34395.1675 -156039.5492 297.7616 -190434.7167 -155952.1361 298.8759 -50.6261 -14.0321 562552.7505 3.8930 3.8766 PRESSURE: 4599000 -94.2171 -100.813 81.5194 -100.812 -77.2432 85.0354 81.5194 85.0343 -173.686 GPRESSURE: 4599000 -50.3142 -64.5328 39.7725 -116.772 -96.0413 23.6669 48.3339 114.549 -105.62 PRESSAVG: 4599000 2.9917 -32.6103 20.6149 -32.6103 -1.15573 -2.71754 20.6149 -2.71754 14.5724 GPRESSAVG: 4599000 2.63915 -32.4244 20.5417 -32.8732 -1.03814 -3.17597 20.5971 -2.4406 14.9353 TIMING: 4599000 CPU: 12046.6, 0.00257241/step Wall: 12046.6, 0.00257241/step, 3.85933 hours remaining, 206.210938 MB of memory in use. ENERGY: 4599000 625.8959 1874.4783 1840.1745 111.4036 -212498.7587 17868.0203 0.0000 0.0000 34244.6011 -155934.1849 296.4581 -190178.7860 -155840.1441 298.6660 -115.0487 -83.9917 561851.1276 5.4695 5.5121 PRESSURE: 4600000 134.657 -28.4796 -47.8808 -28.4805 187.116 169.129 -47.8803 169.128 -132.291 GPRESSURE: 4600000 189.592 -13.1246 -57.6134 50.469 193.681 118.229 -38.1735 231.415 -89.6051 PRESSAVG: 4600000 39.4058 5.50306 6.69947 5.50308 5.25891 16.2403 6.69946 16.2402 -24.5881 GPRESSAVG: 4600000 39.5873 5.93886 6.79324 5.52816 5.20098 16.3924 6.30665 15.9583 -24.6342 TIMING: 4600000 CPU: 12049.1, 0.00257619/step Wall: 12049.1, 0.00257619/step, 3.86429 hours remaining, 206.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4600000 640.3704 1835.2148 1875.9456 111.8957 -213172.2382 18261.9037 0.0000 0.0000 34683.5905 -155763.3177 300.2585 -190446.9081 -155666.2962 299.1986 63.1611 97.8892 560026.4886 6.6922 6.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4600000 WRITING COORDINATES TO RESTART FILE AT STEP 4600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12053.2 LDB: ============== END OF LOAD BALANCING =============== 12053.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12053.2 LDB: ============= START OF LOAD BALANCING ============== 12053.5 LDB: Largest compute 5795 load 0.023300 is 19.5% of average load 0.119718 LDB: Average compute 0.001355 is 1.1% of average load 0.119718 LDB: TIME 12053.5 LOAD: AVG 0.119718 MAX 0.175803 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.824 MB LDB: TIME 12053.5 LOAD: AVG 0.119718 MAX 0.175803 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.027 MB LDB: TIME 12053.5 LOAD: AVG 0.119718 MAX 0.175803 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12053.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12053.5 PRESSURE: 4601000 -16.0828 119.139 -135.738 119.138 -247.785 -125.804 -135.738 -125.805 -160.178 GPRESSURE: 4601000 -19.454 113.443 -155.282 139.652 -157.481 -35.4931 -71.2631 -141.309 -143.744 PRESSAVG: 4601000 29.5977 -0.318075 7.32611 -0.318097 3.67534 -7.01833 7.32606 -7.01836 -25.6685 GPRESSAVG: 4601000 29.6433 -0.599477 6.84042 -0.130259 3.53631 -7.01862 7.81281 -6.94397 -25.516 TIMING: 4601000 CPU: 12051.8, 0.00265008/step Wall: 12051.8, 0.00265008/step, 3.97439 hours remaining, 205.992188 MB of memory in use. ENERGY: 4601000 664.6037 1855.7606 1841.4138 116.9941 -212719.2621 17964.2372 0.0000 0.0000 34554.1262 -155722.1266 299.1377 -190276.2528 -155623.6965 299.3518 -141.3484 -106.8929 562122.0958 2.5349 2.5546 PRESSURE: 4602000 -27.2965 39.5808 17.2163 39.5812 20.1362 163.21 17.2167 163.209 -528.731 GPRESSURE: 4602000 21.244 42.1384 81.226 104.768 43.2326 249.356 -20.7162 127.743 -513.106 PRESSAVG: 4602000 -0.277874 -7.51744 11.1544 -7.51745 -0.145016 19.6091 11.1544 19.6091 -2.90948 GPRESSAVG: 4602000 -0.226171 -7.43994 11.7676 -7.67001 -0.32715 19.1575 10.4964 19.8844 -2.77663 TIMING: 4602000 CPU: 12054.4, 0.00257484/step Wall: 12054.4, 0.00257484/step, 3.86082 hours remaining, 206.062500 MB of memory in use. ENERGY: 4602000 639.5688 1933.7357 1852.3030 108.7338 -212723.7185 17855.4406 0.0000 0.0000 34618.8874 -155715.0491 299.6984 -190333.9365 -155616.0076 300.0406 -178.6306 -149.5431 562027.6147 -1.1108 -1.1100 PRESSURE: 4603000 50.071 29.4429 -107.773 29.4428 90.1776 -65.635 -107.773 -65.6337 -79.886 GPRESSURE: 4603000 46.1906 -38.9315 -114.364 86.1197 148.909 -165.417 -49.3422 -11.3823 -25.3611 PRESSAVG: 4603000 7.55205 17.0635 3.40099 17.0634 -6.7265 10.9563 3.40101 10.9562 -0.536162 GPRESSAVG: 4603000 7.41205 16.8674 3.12023 17.404 -6.41242 10.9771 4.01878 10.7851 -0.966702 TIMING: 4603000 CPU: 12056.9, 0.00257519/step Wall: 12056.9, 0.00257519/step, 3.86064 hours remaining, 206.062500 MB of memory in use. ENERGY: 4603000 643.6112 1851.9622 1827.7731 111.7475 -212898.9174 18291.5005 0.0000 0.0000 34461.8689 -155710.4541 298.3390 -190172.3230 -155612.8812 299.3864 20.1209 56.5794 562568.7108 0.0965 0.0110 PRESSURE: 4604000 144.35 74.4595 154.084 74.4601 -239.751 -174.803 154.084 -174.803 109.476 GPRESSURE: 4604000 153.348 104.286 142.059 64.9861 -186.076 -120.333 188.513 -266.837 142.783 PRESSAVG: 4604000 -0.874906 41.7476 3.82519 41.7476 -12.1229 7.81735 3.82518 7.81738 11.3205 GPRESSAVG: 4604000 -1.11434 42.479 3.77866 41.196 -12.4029 8.52525 4.0376 7.26352 11.6883 TIMING: 4604000 CPU: 12059.5, 0.00256938/step Wall: 12059.5, 0.00256938/step, 3.85121 hours remaining, 206.062500 MB of memory in use. ENERGY: 4604000 656.6185 1928.8175 1844.9004 104.6688 -213024.3588 18200.0649 0.0000 0.0000 34437.7753 -155851.5135 298.1305 -190289.2888 -155756.1922 298.8760 4.6916 36.6847 562510.1322 -0.5591 -0.6096 LDB: ============= START OF LOAD BALANCING ============== 12063.5 LDB: ============== END OF LOAD BALANCING =============== 12063.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12063.5 LDB: ============= START OF LOAD BALANCING ============== 12063.8 LDB: Largest compute 5795 load 0.022870 is 19.1% of average load 0.119648 LDB: Average compute 0.001351 is 1.1% of average load 0.119648 LDB: TIME 12063.8 LOAD: AVG 0.119648 MAX 0.171593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.539 MB LDB: TIME 12063.8 LOAD: AVG 0.119648 MAX 0.171593 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: TIME 12063.8 LOAD: AVG 0.119648 MAX 0.171593 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12063.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12063.8 PRESSURE: 4605000 49.1942 -144.783 124.57 -144.782 -281.394 8.11944 124.569 8.11878 -275.448 GPRESSURE: 4605000 87.6222 -90.2817 56.4097 -106.314 -229.429 -77.2903 174.407 48.6043 -263.689 PRESSAVG: 4605000 0.626917 10.2536 -13.1941 10.2536 -1.65145 2.65752 -13.1942 2.65752 -7.15977 GPRESSAVG: 4605000 0.566545 9.70637 -12.8483 10.8547 -1.60242 2.11377 -13.7203 2.89036 -7.35757 TIMING: 4605000 CPU: 12062.1, 0.00258901/step Wall: 12062.1, 0.00258901/step, 3.87992 hours remaining, 206.089844 MB of memory in use. ENERGY: 4605000 664.4941 1867.2582 1825.5777 99.6408 -212981.6936 18077.4787 0.0000 0.0000 34409.0698 -156038.1741 297.8820 -190447.2440 -155936.5259 298.3776 -169.2158 -135.1654 563152.6456 -2.7281 -2.7978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4605000 WRITING COORDINATES TO RESTART FILE AT STEP 4605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4606000 -32.1414 103.064 -118.685 103.063 21.0502 12.1348 -118.685 12.1351 -242.341 GPRESSURE: 4606000 25.4345 159.346 -96.167 80.4426 4.93979 13.3192 -80.8328 77.9514 -186.786 PRESSAVG: 4606000 14.1097 22.8147 21.344 22.8147 5.54096 16.2879 21.344 16.2879 -7.29208 GPRESSAVG: 4606000 14.3945 23.2692 21.3848 22.5988 5.73484 16.5121 21.3292 16.0643 -7.80896 TIMING: 4606000 CPU: 12064.7, 0.0025969/step Wall: 12064.7, 0.0025969/step, 3.89102 hours remaining, 206.089844 MB of memory in use. ENERGY: 4606000 626.9794 1905.3381 1815.5188 103.1631 -213223.8030 18363.9835 0.0000 0.0000 34452.6356 -155956.1844 298.2591 -190408.8200 -155869.1448 298.7840 -84.4775 -52.1371 564919.1638 4.1195 4.1068 PRESSURE: 4607000 -33.9046 11.2206 -59.9348 11.2209 81.6211 -38.8653 -59.9361 -38.8665 -256.918 GPRESSURE: 4607000 18.4139 -51.9051 -82.1501 -3.83016 65.8977 -22.9142 15.1066 -80.9652 -209.197 PRESSAVG: 4607000 9.88115 2.50752 13.849 2.50754 10.8724 13.402 13.849 13.402 -20.0423 GPRESSAVG: 4607000 10.2607 2.00985 13.6666 2.8726 10.5465 13.1295 13.7705 13.7664 -20.0172 TIMING: 4607000 CPU: 12067.3, 0.00256924/step Wall: 12067.3, 0.00256924/step, 3.84886 hours remaining, 206.089844 MB of memory in use. ENERGY: 4607000 647.1357 1835.5520 1824.1873 104.8373 -212933.7668 18097.9502 0.0000 0.0000 34575.4351 -155848.6692 299.3222 -190424.1043 -155754.3574 298.9470 -69.7337 -41.6286 562521.2461 0.2371 0.2633 PRESSURE: 4608000 -131.638 -158.998 -63.8139 -158.998 177.185 -27.2115 -63.813 -27.2125 35.6366 GPRESSURE: 4608000 -89.2219 -257.387 -70.7021 -55.2467 221.249 70.1182 -19.9737 -84.8491 36.6815 PRESSAVG: 4608000 -4.3847 18.5658 27.5744 18.5658 18.8967 -1.06783 27.5744 -1.06783 -17.7633 GPRESSAVG: 4608000 -4.7874 19.2265 27.688 18.6028 18.9785 -0.64619 27.5815 -1.26126 -17.6347 TIMING: 4608000 CPU: 12069.8, 0.00257321/step Wall: 12069.8, 0.00257321/step, 3.8541 hours remaining, 206.089844 MB of memory in use. ENERGY: 4608000 632.2869 1899.0314 1840.2548 117.9384 -212736.2310 18204.2683 0.0000 0.0000 34325.8156 -155716.6356 297.1612 -190042.4512 -155619.6658 299.2654 27.0612 56.2363 561883.4200 -1.0838 -1.1479 LDB: ============= START OF LOAD BALANCING ============== 12073.9 LDB: ============== END OF LOAD BALANCING =============== 12073.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12073.9 LDB: ============= START OF LOAD BALANCING ============== 12074.1 LDB: Largest compute 5795 load 0.022007 is 18.4% of average load 0.119624 LDB: Average compute 0.001350 is 1.1% of average load 0.119624 LDB: TIME 12074.1 LOAD: AVG 0.119624 MAX 0.174977 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.141 MB LDB: TIME 12074.1 LOAD: AVG 0.119624 MAX 0.174977 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.141 MB LDB: TIME 12074.1 LOAD: AVG 0.119624 MAX 0.174977 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12074.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12074.1 PRESSURE: 4609000 211.865 -110.198 -54.3969 -110.196 16.3621 -26.6662 -54.3964 -26.6659 6.40326 GPRESSURE: 4609000 276.837 -148.859 -40.1675 -126.177 13.0273 -12.2923 -89.142 55.6652 42.8088 PRESSAVG: 4609000 -8.95868 -11.1016 -13.6967 -11.1017 10.1108 22.2404 -13.6967 22.2404 -1.33661 GPRESSAVG: 4609000 -8.60011 -11.3353 -13.8372 -11.1149 10.0029 21.9703 -13.7994 22.4849 -1.4695 TIMING: 4609000 CPU: 12072.4, 0.00258866/step Wall: 12072.4, 0.00258866/step, 3.87653 hours remaining, 204.843750 MB of memory in use. ENERGY: 4609000 658.3157 1943.0812 1829.4267 113.5267 -213376.5376 18457.9930 0.0000 0.0000 34439.5654 -155934.6289 298.1460 -190374.1942 -155843.6401 298.7362 78.2101 110.8909 562892.9829 -0.0615 -0.0222 PRESSURE: 4610000 -38.4994 -51.1974 161.481 -51.1965 190.304 -172.744 161.48 -172.743 127.935 GPRESSURE: 4610000 33.9576 -21.0798 145.631 -48.996 171.958 -116.831 173.457 -131.255 170.858 PRESSAVG: 4610000 16.4301 22.6635 -7.97218 22.6635 -1.47493 -0.620385 -7.97217 -0.620396 2.91118 GPRESSAVG: 4610000 16.2161 22.4189 -8.25369 22.7838 -1.4775 -0.195559 -7.54095 -0.744566 3.05061 TIMING: 4610000 CPU: 12075, 0.00257671/step Wall: 12075, 0.00257671/step, 3.85791 hours remaining, 205.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4610000 625.4447 1899.6616 1825.1818 100.2843 -213177.1117 18295.9884 0.0000 0.0000 34599.2263 -155831.3245 299.5282 -190430.5508 -155741.7567 298.6135 93.2465 125.5910 560613.6781 5.9554 5.9297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4610000 WRITING COORDINATES TO RESTART FILE AT STEP 4610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4611000 -141.413 71.6513 121.384 71.6507 -93.5483 -75.485 121.384 -75.4842 49.3597 GPRESSURE: 4611000 -102.744 45.1114 84.6642 67.3832 -94.2747 -70.4751 123.623 -53.0018 105.546 PRESSAVG: 4611000 8.76869 4.07163 -9.20175 4.0716 18.1702 -14.203 -9.20174 -14.203 -7.26163 GPRESSAVG: 4611000 8.8418 4.73508 -9.17606 3.79599 18.2447 -14.1568 -9.09591 -14.0699 -7.11587 TIMING: 4611000 CPU: 12077.7, 0.00266091/step Wall: 12077.7, 0.00266091/step, 3.98323 hours remaining, 205.117188 MB of memory in use. ENERGY: 4611000 691.3414 1884.1279 1851.5221 102.9104 -213008.5284 18052.4527 0.0000 0.0000 34476.9772 -155949.1968 298.4698 -190426.1740 -155853.0510 298.8796 -61.8673 -30.4907 560282.3640 6.5591 6.6569 PRESSURE: 4612000 0.835567 97.9399 45.0225 97.9394 60.3587 -97.9713 45.0221 -97.9717 -327.002 GPRESSURE: 4612000 -18.291 122.381 35.5764 56.0658 17.5236 -109.782 99.0536 -62.9443 -174.58 PRESSAVG: 4612000 -5.31338 -8.76256 3.11114 -8.76254 -13.4678 -26.5372 3.11112 -26.5372 25.5542 GPRESSAVG: 4612000 -5.38413 -9.02037 2.83286 -8.62666 -13.2302 -26.478 2.52228 -26.9783 25.2161 TIMING: 4612000 CPU: 12080.2, 0.00257522/step Wall: 12080.2, 0.00257522/step, 3.85424 hours remaining, 205.117188 MB of memory in use. ENERGY: 4612000 640.3628 1853.0010 1816.8819 109.3178 -213260.5042 18281.1685 0.0000 0.0000 34518.7827 -156040.9896 298.8318 -190559.7723 -155953.5108 298.1629 -88.6025 -58.4492 562456.6539 2.2577 2.2006 LDB: ============= START OF LOAD BALANCING ============== 12084.3 LDB: ============== END OF LOAD BALANCING =============== 12084.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12084.3 LDB: ============= START OF LOAD BALANCING ============== 12084.5 LDB: Largest compute 5795 load 0.022393 is 18.7% of average load 0.119653 LDB: Average compute 0.001353 is 1.1% of average load 0.119653 LDB: TIME 12084.5 LOAD: AVG 0.119653 MAX 0.174889 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.074 MB LDB: TIME 12084.5 LOAD: AVG 0.119653 MAX 0.174889 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: TIME 12084.5 LOAD: AVG 0.119653 MAX 0.174889 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.074 MB LDB: ============== END OF LOAD BALANCING =============== 12084.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12084.5 PRESSURE: 4613000 3.59452 88.2604 180.065 88.2589 179.567 161.338 180.065 161.34 30.5988 GPRESSURE: 4613000 76.7192 79.5363 264.006 107.735 165.195 149.531 109.775 126.641 61.5476 PRESSAVG: 4613000 16.4932 -2.73092 -1.61623 -2.73094 -23.5334 11.8534 -1.61623 11.8535 4.54512 GPRESSAVG: 4613000 16.5271 -2.36169 -1.44731 -3.01201 -23.6279 11.5997 -1.0411 12.0352 4.89799 TIMING: 4613000 CPU: 12082.8, 0.0025849/step Wall: 12082.8, 0.0025849/step, 3.86801 hours remaining, 206.332031 MB of memory in use. ENERGY: 4613000 620.1683 1876.5485 1863.7502 115.0077 -213456.5458 18589.3797 0.0000 0.0000 34538.9280 -155852.7633 299.0062 -190391.6914 -155759.9299 298.9537 71.2536 101.1540 563015.8480 -0.8317 -0.7343 PRESSURE: 4614000 188.055 -125.199 18.2306 -125.199 121.537 -23.0413 18.2309 -23.0404 97.332 GPRESSURE: 4614000 197.206 -149.199 12.9163 -93.3007 178.844 -13.941 2.05642 -90.9171 120.333 PRESSAVG: 4614000 -20.2247 -7.579 8.23721 -7.57898 -0.0469369 15.0784 8.23722 15.0783 13.499 GPRESSAVG: 4614000 -20.3374 -7.87193 8.48961 -7.4537 0.481137 15.2163 7.83602 14.7101 13.0487 TIMING: 4614000 CPU: 12085.4, 0.00256881/step Wall: 12085.4, 0.00256881/step, 3.84323 hours remaining, 206.332031 MB of memory in use. ENERGY: 4614000 618.0749 1858.0053 1846.0746 105.0611 -213163.3113 18331.1914 0.0000 0.0000 34513.9248 -155890.9792 298.7897 -190404.9040 -155795.5415 299.2634 135.6416 165.4606 561594.5359 -2.2576 -2.2692 PRESSURE: 4615000 7.1995 -171.86 30.1203 -171.859 151.545 54.6771 30.1211 54.6763 -218.378 GPRESSURE: 4615000 72.5276 -138.14 28.0013 -184.721 193.868 54.7888 47.3853 1.04263 -226.916 PRESSAVG: 4615000 1.61167 19.0156 -16.8912 19.0156 9.9038 -22.4569 -16.8912 -22.4569 -21.904 GPRESSAVG: 4615000 1.74444 19.0967 -16.9289 18.8305 9.70624 -22.4765 -16.6563 -22.2844 -21.7472 TIMING: 4615000 CPU: 12088, 0.00257077/step Wall: 12088, 0.00257077/step, 3.84544 hours remaining, 206.535156 MB of memory in use. ENERGY: 4615000 639.5314 1921.8191 1848.5341 110.0057 -213251.4241 18253.5636 0.0000 0.0000 34782.0455 -155695.9246 301.1108 -190477.9701 -155601.8439 299.0745 -19.8778 13.1600 562062.1199 -3.4629 -3.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4615000 WRITING COORDINATES TO RESTART FILE AT STEP 4615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4616000 -16.1978 25.9265 -24.6461 25.9266 -30.3864 -61.1066 -24.6462 -61.1075 -76.8351 GPRESSURE: 4616000 35.1593 21.3339 -43.4173 17.8935 5.00836 -21.5713 -29.1593 -75.835 -63.6862 PRESSAVG: 4616000 7.60644 -11.9032 -24.683 -11.9033 25.6737 -19.1454 -24.6829 -19.1454 3.87279 GPRESSAVG: 4616000 7.50857 -11.7493 -24.4945 -11.8099 25.587 -19.0543 -24.7257 -19.2089 3.93107 TIMING: 4616000 CPU: 12090.6, 0.00259454/step Wall: 12090.6, 0.00259454/step, 3.88028 hours remaining, 206.660156 MB of memory in use. ENERGY: 4616000 612.0690 1855.4079 1844.7942 100.1387 -213220.6524 18233.9199 0.0000 0.0000 34748.9961 -155825.3265 300.8247 -190574.3226 -155729.1710 298.6542 -41.1398 -7.8395 562462.0937 12.3843 12.3422 LDB: ============= START OF LOAD BALANCING ============== 12094.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12094.6 LDB: =============== DONE WITH MIGRATION ================ 12094.6 LDB: ============= START OF LOAD BALANCING ============== 12094.8 LDB: Largest compute 5795 load 0.022223 is 18.6% of average load 0.119686 LDB: Average compute 0.001345 is 1.1% of average load 0.119686 LDB: TIME 12094.8 LOAD: AVG 0.119686 MAX 0.172062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.508 MB LDB: TIME 12094.8 LOAD: AVG 0.119686 MAX 0.172062 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.508 MB LDB: TIME 12094.8 LOAD: AVG 0.119686 MAX 0.172062 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12094.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12094.8 PRESSURE: 4617000 -213.519 45.9954 27.621 45.9958 -19.0379 -85.2738 27.6212 -85.273 -86.4392 GPRESSURE: 4617000 -114.24 75.3283 -37.3127 -21.4397 -29.8813 -44.949 -13.5306 -69.1107 -72.0723 PRESSAVG: 4617000 -15.4863 8.49378 13.5582 8.49379 3.21518 -29.1331 13.5582 -29.1331 -0.808143 GPRESSAVG: 4617000 -15.1902 8.18126 13.7143 8.51004 3.19263 -29.7077 13.238 -28.8927 -1.10627 TIMING: 4617000 CPU: 12093.1, 0.00258597/step Wall: 12093.1, 0.00258597/step, 3.86675 hours remaining, 206.121094 MB of memory in use. ENERGY: 4617000 610.6935 1907.1679 1840.7496 106.9640 -212946.8099 18231.4241 0.0000 0.0000 34432.0781 -155817.7326 298.0811 -190249.8107 -155719.2502 298.7863 -106.3320 -72.0646 562796.3826 -4.3598 -4.3679 PRESSURE: 4618000 65.2914 -97.5835 -115.05 -97.5841 22.6842 169.137 -115.049 169.137 216.766 GPRESSURE: 4618000 54.4384 -44.0619 -21.5983 -38.4952 123.341 140.665 -194.87 141.027 214.974 PRESSAVG: 4618000 28.8306 -0.724725 -19.1779 -0.724703 -29.9099 -14.6551 -19.1779 -14.6551 14.4361 GPRESSAVG: 4618000 28.5994 -0.547492 -19.2131 -0.412569 -29.8127 -14.4771 -19.3046 -14.7573 14.626 TIMING: 4618000 CPU: 12095.7, 0.0025668/step Wall: 12095.7, 0.0025668/step, 3.83737 hours remaining, 206.324219 MB of memory in use. ENERGY: 4618000 641.1306 1933.8719 1793.9366 106.0845 -213189.7431 18514.8296 0.0000 0.0000 34776.7067 -155423.1830 301.0646 -190199.8898 -155335.2320 299.4586 101.5806 130.9178 563178.0635 4.4523 4.4709 PRESSURE: 4619000 -368.495 -57.3574 234.752 -57.359 -293.334 29.4863 234.751 29.4872 -88.5242 GPRESSURE: 4619000 -278.72 -21.342 247.178 -79.1683 -285.546 71.2521 313.391 0.9622 -73.5369 PRESSAVG: 4619000 -3.07034 -36.3368 10.7039 -36.3368 -12.1025 13.7586 10.7039 13.7586 19.347 GPRESSAVG: 4619000 -3.16019 -36.3459 10.2707 -36.2037 -11.9536 13.9516 11.1628 13.5944 19.4793 TIMING: 4619000 CPU: 12098.3, 0.00257453/step Wall: 12098.3, 0.00257453/step, 3.84821 hours remaining, 206.324219 MB of memory in use. ENERGY: 4619000 643.5509 1893.1025 1845.9202 116.5858 -212510.8656 17850.7760 0.0000 0.0000 34650.5478 -155510.3824 299.9725 -190160.9302 -155406.1870 299.6821 -250.1176 -212.6012 564030.1764 1.3914 1.4552 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4620000 WRITING COORDINATES TO RESTART FILE AT STEP 4620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4620000 -24.2948 -52.2682 118.844 -52.2684 45.682 5.17209 118.845 5.17218 -186.852 GPRESSURE: 4620000 -11.7507 -44.6658 165.087 -11.4385 56.5048 -43.1026 106.962 19.6751 -118.41 PRESSAVG: 4620000 27.7944 -1.55873 -15.0566 -1.55874 -36.693 -21.7961 -15.0566 -21.796 -3.98434 GPRESSAVG: 4620000 27.7633 -1.55445 -14.3983 -1.88686 -36.7033 -21.7059 -15.5405 -21.5328 -4.01181 TIMING: 4620000 CPU: 12100.9, 0.00258408/step Wall: 12100.9, 0.00258408/step, 3.86177 hours remaining, 206.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4620000 612.9817 1893.6344 1849.5194 112.7060 -212663.2587 18144.4097 0.0000 0.0000 34402.2915 -155647.7161 297.8233 -190050.0076 -155556.3452 299.6742 -55.1549 -24.5520 564427.7008 -4.2943 -4.3173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4620000 WRITING VELOCITIES TO RESTART FILE AT STEP 4620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12104.9 LDB: ============== END OF LOAD BALANCING =============== 12104.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12104.9 LDB: ============= START OF LOAD BALANCING ============== 12105.2 LDB: Largest compute 5795 load 0.022518 is 18.8% of average load 0.119621 LDB: Average compute 0.001350 is 1.1% of average load 0.119621 LDB: TIME 12105.2 LOAD: AVG 0.119621 MAX 0.174169 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.32 MB LDB: TIME 12105.2 LOAD: AVG 0.119621 MAX 0.174169 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.32 MB LDB: TIME 12105.2 LOAD: AVG 0.119621 MAX 0.174169 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12105.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12105.2 PRESSURE: 4621000 230.561 -111.541 -185.095 -111.542 -257.964 -191.669 -185.095 -191.67 -34.5079 GPRESSURE: 4621000 218.754 -104.875 -220.268 -169.621 -175.059 -168.012 -122.75 -246.324 2.8571 PRESSAVG: 4621000 35.6409 6.57753 -26.3369 6.57755 21.3879 0.789692 -26.3369 0.789663 -39.2419 GPRESSAVG: 4621000 35.5435 6.51813 -26.6736 6.45173 21.32 0.717344 -26.0776 1.19944 -39.0798 TIMING: 4621000 CPU: 12103.5, 0.00260062/step Wall: 12103.5, 0.00260062/step, 3.88576 hours remaining, 207.023438 MB of memory in use. ENERGY: 4621000 637.9866 1859.6970 1824.0418 93.8336 -212807.7406 18207.5928 0.0000 0.0000 34271.4822 -155913.1066 296.6909 -190184.5888 -155818.7749 299.5007 -20.6371 15.5177 562686.2301 5.9290 5.9279 PRESSURE: 4622000 57.7267 -42.8231 -26.8259 -42.8232 -186.402 -198.764 -26.8268 -198.763 -93.4079 GPRESSURE: 4622000 59.7046 -16.6576 -5.01747 -69.351 -110.584 -222.123 26.2445 -222.767 -62.9657 PRESSAVG: 4622000 6.72484 -27.233 2.82136 -27.233 -16.2553 -16.0619 2.82137 -16.0619 0.0797347 GPRESSAVG: 4622000 6.89719 -27.4251 2.73927 -27.1509 -16.2005 -15.8851 2.55641 -16.1797 0.0253532 TIMING: 4622000 CPU: 12106, 0.00257459/step Wall: 12106, 0.00257459/step, 3.84615 hours remaining, 207.093750 MB of memory in use. ENERGY: 4622000 656.1056 1795.5460 1843.8668 96.4555 -212708.1799 18009.0266 0.0000 0.0000 34558.0788 -155749.1005 299.1719 -190307.1793 -155658.2024 298.6882 -74.0278 -37.9485 562091.9224 -3.1502 -3.0926 PRESSURE: 4623000 246.951 -93.0786 -219.984 -93.0793 215.829 -105.234 -219.985 -105.236 1.82855 GPRESSURE: 4623000 306.361 -131.425 -292.33 -37.6626 188.858 -98.6347 -154.488 -68.3009 67.876 PRESSAVG: 4623000 4.18924 -10.8628 15.9094 -10.8628 15.1071 12.9714 15.9094 12.9713 -2.289 GPRESSAVG: 4623000 4.3094 -11.3141 16.2374 -10.3869 15.195 12.7576 15.7996 13.1964 -2.1953 TIMING: 4623000 CPU: 12108.6, 0.00257462/step Wall: 12108.6, 0.00257462/step, 3.84548 hours remaining, 207.093750 MB of memory in use. ENERGY: 4623000 612.8143 1872.4221 1822.3126 100.9683 -213557.6986 18441.5109 0.0000 0.0000 34316.0421 -156391.6283 297.0766 -190707.6704 -156297.7375 298.1813 154.8696 187.6982 560029.7823 5.6691 5.7697 PRESSURE: 4624000 -95.9536 -7.86427 -63.9933 -7.86474 225.292 124.168 -63.9934 124.168 -74.9147 GPRESSURE: 4624000 -65.2273 11.0864 -110.944 -112.252 284.128 121.369 9.14568 91.5059 -63.7212 PRESSAVG: 4624000 -22.8913 -16.6238 -33.5501 -16.6238 5.62909 6.66494 -33.5501 6.66491 14.292 GPRESSAVG: 4624000 -22.4806 -16.0345 -33.2175 -17.5873 5.8336 7.02468 -33.7753 6.43925 14.2646 TIMING: 4624000 CPU: 12111.2, 0.0025705/step Wall: 12111.2, 0.0025705/step, 3.83861 hours remaining, 207.093750 MB of memory in use. ENERGY: 4624000 639.1774 1955.5360 1820.8696 105.3984 -212944.9399 18248.5639 0.0000 0.0000 34239.9732 -155935.4214 296.4181 -190175.3947 -155840.2968 298.3416 18.1413 51.7265 562493.3599 -0.9901 -0.7941 LDB: ============= START OF LOAD BALANCING ============== 12115.2 LDB: ============== END OF LOAD BALANCING =============== 12115.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12115.2 LDB: ============= START OF LOAD BALANCING ============== 12115.5 LDB: Largest compute 5785 load 0.022602 is 18.9% of average load 0.119716 LDB: Average compute 0.001353 is 1.1% of average load 0.119716 LDB: TIME 12115.5 LOAD: AVG 0.119716 MAX 0.173187 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.633 MB LDB: TIME 12115.5 LOAD: AVG 0.119716 MAX 0.173187 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.836 MB LDB: TIME 12115.5 LOAD: AVG 0.119716 MAX 0.173187 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.836 MB LDB: ============== END OF LOAD BALANCING =============== 12115.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12115.5 PRESSURE: 4625000 -87.0971 53.3295 13.5187 53.3303 -41.9194 -139.374 13.519 -139.373 161.832 GPRESSURE: 4625000 -49.4597 -2.46316 117.523 44.1262 -12.4417 -99.2932 -15.9648 -64.294 169.3 PRESSAVG: 4625000 28.364 -8.16351 -3.73483 -8.16351 -45.2684 8.39065 -3.73484 8.39067 18.8289 GPRESSAVG: 4625000 28.0664 -8.6338 -3.9229 -8.21576 -44.8951 8.35744 -3.53056 8.30537 18.8741 TIMING: 4625000 CPU: 12113.8, 0.00259418/step Wall: 12113.8, 0.00259418/step, 3.87326 hours remaining, 206.007812 MB of memory in use. ENERGY: 4625000 685.9456 1924.6144 1838.7112 109.3997 -213052.1900 18286.6186 0.0000 0.0000 34655.4765 -155551.4240 300.0151 -190206.9005 -155461.2182 299.3822 10.9385 35.7995 561895.8279 0.6415 0.6818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4625000 WRITING COORDINATES TO RESTART FILE AT STEP 4625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4626000 -141.974 -133.185 64.2336 -133.185 -35.9378 -24.1296 64.2342 -24.129 67.8461 GPRESSURE: 4626000 -82.0175 -105.161 34.1505 -190.568 -27.817 -19.5763 40.6148 -68.167 84.8222 PRESSAVG: 4626000 25.4929 13.456 -21.3265 13.456 -11.8023 -24.171 -21.3265 -24.171 -23.7084 GPRESSAVG: 4626000 25.4217 13.9921 -21.4896 13.2271 -11.8755 -23.6045 -21.1728 -24.0404 -23.6063 TIMING: 4626000 CPU: 12116.4, 0.00264516/step Wall: 12116.4, 0.00264516/step, 3.94863 hours remaining, 206.007812 MB of memory in use. ENERGY: 4626000 653.6144 1840.4424 1822.9407 118.1689 -213052.2200 18074.5282 0.0000 0.0000 34846.1995 -155696.3259 301.6662 -190542.5254 -155598.5050 299.4103 -36.6887 -8.3374 559896.0911 -3.3393 -3.3534 PRESSURE: 4627000 -121.812 -95.5749 -19.1849 -95.5752 -48.6573 13.7179 -19.1847 13.7179 -180.237 GPRESSURE: 4627000 -88.7431 -92.3885 -132.745 -119.654 -6.52332 52.5964 -33.2567 -27.5444 -159.548 PRESSAVG: 4627000 5.92144 11.0105 -16.2381 11.0106 -14.0163 -6.63804 -16.2381 -6.63807 17.9855 GPRESSAVG: 4627000 6.22398 11.1351 -16.3273 11.1259 -14.2943 -6.78886 -16.4865 -6.86051 18.0456 TIMING: 4627000 CPU: 12119, 0.00257556/step Wall: 12119, 0.00257556/step, 3.84402 hours remaining, 206.007812 MB of memory in use. ENERGY: 4627000 673.7230 1941.3419 1834.4910 100.9022 -212260.6299 17757.4486 0.0000 0.0000 34452.9424 -155499.7808 298.2618 -189952.7232 -155401.5647 299.7102 -116.9022 -84.9383 563233.2302 3.2969 3.3251 PRESSURE: 4628000 120.165 67.3264 136.461 67.3274 110.388 -121.782 136.46 -121.783 147.806 GPRESSURE: 4628000 179.482 56.9346 154.621 166.906 122.075 -125.892 109.235 -109.493 182.894 PRESSAVG: 4628000 22.2064 -10.1456 -9.47338 -10.1457 -7.19717 6.22884 -9.4734 6.22886 12.7009 GPRESSAVG: 4628000 22.0939 -10.1165 -8.98793 -10.4692 -7.2546 6.09575 -9.02776 6.47943 12.8218 TIMING: 4628000 CPU: 12121.6, 0.00257818/step Wall: 12121.6, 0.00257818/step, 3.84721 hours remaining, 206.007812 MB of memory in use. ENERGY: 4628000 632.3559 1932.4524 1856.7492 98.8552 -212924.8305 18408.6619 0.0000 0.0000 34408.7061 -155587.0498 297.8788 -189995.7560 -155500.9184 299.5292 126.1196 161.4833 561310.7437 9.2367 9.2204 LDB: ============= START OF LOAD BALANCING ============== 12125.6 LDB: ============== END OF LOAD BALANCING =============== 12125.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12125.6 LDB: ============= START OF LOAD BALANCING ============== 12125.9 LDB: Largest compute 5795 load 0.022981 is 19.2% of average load 0.119689 LDB: Average compute 0.001349 is 1.1% of average load 0.119689 LDB: TIME 12125.9 LOAD: AVG 0.119689 MAX 0.175196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 12125.9 LOAD: AVG 0.119689 MAX 0.175196 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: TIME 12125.9 LOAD: AVG 0.119689 MAX 0.175196 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12125.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12125.9 PRESSURE: 4629000 -225.318 -81.3711 -1.93485 -81.3712 8.48655 28.1529 -1.93462 28.1527 201.974 GPRESSURE: 4629000 -149.585 -28.5963 -111.701 -61.5123 -8.61611 101.391 -12.6331 -18.5378 251.159 PRESSAVG: 4629000 -8.34931 28.0644 -27.203 28.0644 -9.5433 6.83683 -27.203 6.83688 8.24921 GPRESSAVG: 4629000 -8.42185 27.8537 -27.7557 28.248 -9.43382 6.42095 -27.1366 6.88763 8.25858 TIMING: 4629000 CPU: 12124.2, 0.00258779/step Wall: 12124.2, 0.00258779/step, 3.86084 hours remaining, 208.027344 MB of memory in use. ENERGY: 4629000 638.6209 1872.0764 1829.0679 105.5486 -212822.0894 18044.5038 0.0000 0.0000 34470.2938 -155861.9780 298.4120 -190332.2718 -155764.7044 299.3718 -4.9526 30.9860 561401.3675 -3.2145 -3.1990 PRESSURE: 4630000 49.8861 104.471 9.82552 104.47 57.2205 -81.0752 9.82574 -81.0753 -144.664 GPRESSURE: 4630000 48.7001 177.101 -92.8591 -18.9668 123.517 -22.0414 -6.38953 -98.4853 -108.248 PRESSAVG: 4630000 40.1439 37.7846 -5.64694 37.7846 -35.8221 -17.3254 -5.64696 -17.3253 15.5248 GPRESSAVG: 4630000 40.0565 37.9024 -5.10911 37.6722 -35.5697 -17.3114 -6.00763 -17.3161 15.512 TIMING: 4630000 CPU: 12126.7, 0.00258224/step Wall: 12126.7, 0.00258224/step, 3.85183 hours remaining, 208.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4630000 647.8318 1884.6769 1840.2106 105.6988 -213191.6904 18150.0721 0.0000 0.0000 34411.3896 -156151.8105 297.9020 -190563.2001 -156052.1629 298.5443 -12.5191 21.3230 560988.0970 6.6156 6.6663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4630000 WRITING COORDINATES TO RESTART FILE AT STEP 4630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4631000 199.959 2.33392 32.3563 2.33484 86.3328 -14.4314 32.3565 -14.4323 39.0342 GPRESSURE: 4631000 241.235 40.8567 0.794058 -29.5167 109.209 -95.0978 13.0105 37.2772 62.9093 PRESSAVG: 4631000 -12.2654 -7.65686 -21.3917 -7.65685 4.1944 -8.37706 -21.3917 -8.37711 11.4581 GPRESSAVG: 4631000 -12.3011 -7.57385 -21.4801 -7.90098 3.99509 -8.20239 -21.3077 -8.6586 11.6945 TIMING: 4631000 CPU: 12129.3, 0.00259689/step Wall: 12129.3, 0.00259689/step, 3.87297 hours remaining, 208.519531 MB of memory in use. ENERGY: 4631000 644.9063 1886.6423 1834.7037 101.2126 -213260.1481 18507.7609 0.0000 0.0000 34390.1295 -155894.7928 297.7180 -190284.9223 -155800.7161 299.2100 108.4420 137.7845 563261.7564 1.1290 1.1295 PRESSURE: 4632000 -93.8789 -6.35128 -34.8839 -6.35108 -175.456 41.2691 -34.8842 41.2715 23.0392 GPRESSURE: 4632000 -23.4589 -42.4405 -18.1281 66.1901 -137.016 -11.8654 -59.5928 52.6053 11.5306 PRESSAVG: 4632000 -11.8948 4.28729 14.1145 4.28729 13.7964 -0.0372889 14.1145 -0.0372805 14.0039 GPRESSAVG: 4632000 -12.0287 4.27788 13.8956 4.51984 13.7574 -0.235034 14.0969 0.407649 14.1547 TIMING: 4632000 CPU: 12131.9, 0.00257989/step Wall: 12131.9, 0.00257989/step, 3.8469 hours remaining, 208.519531 MB of memory in use. ENERGY: 4632000 659.2687 1945.1630 1847.5599 130.7959 -212929.6125 18157.4694 0.0000 0.0000 34576.8178 -155612.5378 299.3342 -190189.3556 -155522.5582 299.0724 -82.0987 -49.6481 563620.7714 5.3018 5.2944 LDB: ============= START OF LOAD BALANCING ============== 12135.9 LDB: ============== END OF LOAD BALANCING =============== 12135.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12135.9 LDB: ============= START OF LOAD BALANCING ============== 12136.2 LDB: Largest compute 5795 load 0.023659 is 19.8% of average load 0.119638 LDB: Average compute 0.001355 is 1.1% of average load 0.119638 LDB: TIME 12136.2 LOAD: AVG 0.119638 MAX 0.173469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 12136.2 LOAD: AVG 0.119638 MAX 0.173469 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.938 MB LDB: TIME 12136.2 LOAD: AVG 0.119638 MAX 0.173469 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.938 MB LDB: ============== END OF LOAD BALANCING =============== 12136.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12136.2 PRESSURE: 4633000 27.5555 -60.9399 4.41842 -60.9396 -3.17801 -142.318 4.41848 -142.317 -254.542 GPRESSURE: 4633000 95.7744 -64.6053 -87.4975 -41.5485 -17.2175 -135.364 49.0821 -192.716 -214.897 PRESSAVG: 4633000 0.957288 -11.5562 -15.4548 -11.5562 11.6631 -9.05689 -15.4548 -9.0569 -27.0281 GPRESSAVG: 4633000 1.35469 -11.5813 -15.7407 -11.4668 11.6959 -8.90024 -15.5394 -9.42421 -27.6082 TIMING: 4633000 CPU: 12134.5, 0.00258506/step Wall: 12134.5, 0.00258506/step, 3.85389 hours remaining, 208.101562 MB of memory in use. ENERGY: 4633000 631.5048 1910.3151 1856.2233 111.1231 -212997.9824 18186.7035 0.0000 0.0000 34504.0954 -155798.0173 298.7046 -190302.1127 -155700.4039 299.2111 -76.7217 -45.4467 562818.4608 -4.8026 -4.8525 PRESSURE: 4634000 -37.9149 49.1594 32.0967 49.1589 65.4782 41.8523 32.0969 41.8524 208.856 GPRESSURE: 4634000 -9.00296 22.8631 68.4775 111.661 150.445 -48.7903 4.17741 32.3238 196.092 PRESSAVG: 4634000 -6.29211 3.50947 -41.6607 3.50941 -13.2235 -5.07182 -41.6607 -5.07183 29.3436 GPRESSAVG: 4634000 -6.49021 3.586 -41.2828 3.42794 -13.3102 -5.09352 -42.1029 -5.08337 29.4083 TIMING: 4634000 CPU: 12137.1, 0.00257738/step Wall: 12137.1, 0.00257738/step, 3.84172 hours remaining, 208.605469 MB of memory in use. ENERGY: 4634000 626.3077 1868.3001 1818.1790 112.5204 -213142.8963 18357.0514 0.0000 0.0000 34613.9765 -155746.5611 299.6559 -190360.5376 -155651.1228 299.0815 78.8064 112.5113 560967.7153 3.2760 3.2026 PRESSURE: 4635000 18.7267 -64.0102 163.984 -64.0096 57.0376 105.515 163.984 105.515 32.3023 GPRESSURE: 4635000 56.7024 86.5084 174.088 -101.114 81.7262 36.9966 80.2916 137.353 68.0607 PRESSAVG: 4635000 -24.55 9.58721 -7.14365 9.58719 -11.5638 17.2408 -7.14362 17.2408 25.2735 GPRESSAVG: 4635000 -24.8386 9.39342 -6.75406 9.37083 -11.9353 17.5633 -6.86922 17.3519 25.4493 TIMING: 4635000 CPU: 12139.7, 0.00258129/step Wall: 12139.7, 0.00258129/step, 3.84684 hours remaining, 208.605469 MB of memory in use. ENERGY: 4635000 669.7959 1852.2026 1840.8628 95.9432 -212964.7738 18154.0281 0.0000 0.0000 34693.6492 -155658.2920 300.3456 -190351.9412 -155562.5119 299.0950 36.0222 68.8298 559897.3037 -3.6134 -3.7749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4635000 WRITING COORDINATES TO RESTART FILE AT STEP 4635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4636000 56.4207 92.0036 207.312 92.0036 67.6031 28.7747 207.312 28.7746 -28.586 GPRESSURE: 4636000 75.6821 85.8651 172.784 88.928 126.918 -9.2302 132.448 28.613 -17.6023 PRESSAVG: 4636000 30.7195 4.62551 15.3611 4.62549 11.3344 -4.99825 15.3611 -4.99824 -38.6371 GPRESSAVG: 4636000 31.0405 4.80659 14.8129 4.44018 11.2327 -5.28998 15.283 -5.22217 -38.866 TIMING: 4636000 CPU: 12142.3, 0.0025984/step Wall: 12142.3, 0.0025984/step, 3.87162 hours remaining, 208.605469 MB of memory in use. ENERGY: 4636000 636.7434 1859.4600 1843.7458 116.0598 -212874.9406 18151.2723 0.0000 0.0000 34745.2227 -155522.4365 300.7921 -190267.6592 -155433.9586 299.5891 31.8126 61.6660 561935.9587 1.1389 1.1357 LDB: ============= START OF LOAD BALANCING ============== 12146.3 LDB: ============== END OF LOAD BALANCING =============== 12146.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12146.3 LDB: ============= START OF LOAD BALANCING ============== 12146.6 LDB: Largest compute 5786 load 0.022893 is 19.1% of average load 0.119638 LDB: Average compute 0.001353 is 1.1% of average load 0.119638 LDB: TIME 12146.6 LOAD: AVG 0.119638 MAX 0.172924 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.25 MB LDB: TIME 12146.6 LOAD: AVG 0.119638 MAX 0.172924 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.254 MB LDB: TIME 12146.6 LOAD: AVG 0.119638 MAX 0.172924 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.254 MB LDB: ============== END OF LOAD BALANCING =============== 12146.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12146.6 PRESSURE: 4637000 113.755 96.7461 32.233 96.7455 187.734 -40.5838 32.2332 -40.5826 -38.362 GPRESSURE: 4637000 101.584 130.879 73.6088 145.369 245.067 -46.1852 -54.5815 -152.702 -1.93915 PRESSAVG: 4637000 29.7084 10.1044 -15.8656 10.1043 -6.82312 -14.9819 -15.8656 -14.982 -6.35456 GPRESSAVG: 4637000 29.3275 10.2328 -15.7165 10.4715 -6.75295 -14.7684 -15.8023 -15.3459 -6.13117 TIMING: 4637000 CPU: 12144.9, 0.00259/step Wall: 12144.9, 0.00259/step, 3.85837 hours remaining, 205.250000 MB of memory in use. ENERGY: 4637000 646.5444 1814.3425 1829.3843 107.0168 -212847.9455 18323.6566 0.0000 0.0000 34326.5002 -155800.5006 297.1672 -190127.0008 -155708.8428 299.7347 87.7090 114.9038 562764.6305 5.5102 5.4811 PRESSURE: 4638000 38.7392 40.9675 -57.1533 40.9676 -41.8757 77.6392 -57.1533 77.6396 -276.181 GPRESSURE: 4638000 64.2007 65.4838 -32.7879 -52.3807 -20.1112 62.1822 -33.4896 95.4461 -235.317 PRESSAVG: 4638000 9.6601 -1.10224 -4.65221 -1.10221 8.46079 16.5003 -4.65221 16.5003 -21.3955 GPRESSAVG: 4638000 9.59703 -1.12797 -4.78647 -1.31994 8.54803 16.8322 -4.47103 16.583 -21.6504 TIMING: 4638000 CPU: 12147.4, 0.00257759/step Wall: 12147.4, 0.00257759/step, 3.83917 hours remaining, 205.453125 MB of memory in use. ENERGY: 4638000 663.4600 1851.5688 1833.7891 111.2376 -213218.1420 18191.1885 0.0000 0.0000 34713.0331 -155853.8648 300.5134 -190566.8979 -155761.9328 298.9472 -93.1057 -63.7423 561347.0352 -1.0915 -1.1684 PRESSURE: 4639000 5.16164 60.7477 -107.693 60.7475 -121.752 200.105 -107.693 200.104 69.357 GPRESSURE: 4639000 52.5623 97.553 -74.4695 59.0292 -89.6544 208.175 -83.5231 212.709 88.0401 PRESSAVG: 4639000 -33.9286 26.7018 -0.973711 26.7018 5.07535 29.8431 -0.973738 29.8431 28.1754 GPRESSAVG: 4639000 -33.5326 26.515 -0.593437 26.4261 4.70994 29.6044 -1.3745 29.9326 28.1863 TIMING: 4639000 CPU: 12150, 0.00257854/step Wall: 12150, 0.00257854/step, 3.83988 hours remaining, 205.453125 MB of memory in use. ENERGY: 4639000 634.9543 1882.9684 1850.4730 120.2189 -212589.5992 18000.2326 0.0000 0.0000 34399.3682 -155701.3838 297.7980 -190100.7520 -155607.2933 299.3548 -15.7445 16.9827 563284.7833 -0.2260 -0.2121 PRESSURE: 4640000 28.3837 64.9828 -57.329 64.9834 -186.28 82.2347 -57.329 82.2345 -121.893 GPRESSURE: 4640000 47.6223 34.7584 -19.0628 132.174 -135.71 191.763 -143.82 30.7621 -91.3446 PRESSAVG: 4640000 43.4199 0.937828 11.08 0.937809 -24.0232 -11.7932 11.08 -11.7932 -23.3773 GPRESSAVG: 4640000 43.4997 0.756633 10.5497 1.23572 -23.7534 -12.0839 12.0375 -11.6909 -23.5155 TIMING: 4640000 CPU: 12152.6, 0.00257176/step Wall: 12152.6, 0.00257176/step, 3.82906 hours remaining, 205.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4640000 632.7103 1899.8737 1849.5472 101.4613 -212588.9657 17965.3184 0.0000 0.0000 34579.6839 -155560.3709 299.3590 -190140.0548 -155466.3783 299.9612 -93.2632 -59.8106 562994.4143 -1.3269 -1.2564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4640000 WRITING COORDINATES TO RESTART FILE AT STEP 4640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12156.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12156.7 LDB: =============== DONE WITH MIGRATION ================ 12156.7 LDB: ============= START OF LOAD BALANCING ============== 12156.9 LDB: Largest compute 5786 load 0.023193 is 19.4% of average load 0.119619 LDB: Average compute 0.001357 is 1.1% of average load 0.119619 LDB: TIME 12156.9 LOAD: AVG 0.119619 MAX 0.171467 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.707 MB LDB: TIME 12156.9 LOAD: AVG 0.119619 MAX 0.171467 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: TIME 12156.9 LOAD: AVG 0.119619 MAX 0.171467 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: ============== END OF LOAD BALANCING =============== 12156.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12156.9 PRESSURE: 4641000 17.8809 -112.001 -17.7587 -112.002 174.141 -16.8657 -17.7594 -16.8666 -195.464 GPRESSURE: 4641000 57.4674 -88.7775 -59.3919 -168.919 176.393 -7.97122 33.0239 -48.5971 -120.496 PRESSAVG: 4641000 8.2378 -9.3057 5.76258 -9.30566 30.1668 -18.1906 5.76258 -18.1906 -17.4653 GPRESSAVG: 4641000 8.4527 -9.38796 5.9224 -9.47679 30.2401 -18.0421 4.95658 -18.0929 -17.7405 TIMING: 4641000 CPU: 12155.2, 0.00264462/step Wall: 12155.2, 0.00264462/step, 3.93682 hours remaining, 205.503906 MB of memory in use. ENERGY: 4641000 642.5132 1870.7746 1815.8449 116.9844 -212946.5742 18237.3465 0.0000 0.0000 34544.7577 -155718.3529 299.0566 -190263.1106 -155623.8745 299.4129 -1.1475 37.7880 561164.1179 6.9798 6.9841 PRESSURE: 4642000 237.126 -247.237 37.5284 -247.238 21.5652 -48.0809 37.5286 -48.0812 214.754 GPRESSURE: 4642000 298.661 -286.704 -18.6878 -214.306 50.8898 -53.89 89.6772 4.60398 215.003 PRESSAVG: 4642000 4.76839 -14.5899 9.14238 -14.5898 2.35578 34.0646 9.14241 34.0646 -5.3538 GPRESSAVG: 4642000 4.86019 -14.7292 9.2175 -14.6065 2.19459 34.2469 9.51266 34.0783 -5.1694 TIMING: 4642000 CPU: 12157.8, 0.00257917/step Wall: 12157.8, 0.00257917/step, 3.83866 hours remaining, 205.707031 MB of memory in use. ENERGY: 4642000 593.9037 1874.7880 1842.8096 115.2831 -213266.4337 18369.6007 0.0000 0.0000 34420.1072 -156049.9415 297.9775 -190470.0487 -155949.5259 298.6309 157.8151 188.1849 561979.8813 0.5901 0.6285 PRESSURE: 4643000 34.4562 138.351 16.3612 138.351 -31.9282 91.6471 16.361 91.6471 398.659 GPRESSURE: 4643000 68.9522 96.2001 16.212 61.7792 4.8036 166.468 13.5607 35.2057 420.491 PRESSAVG: 4643000 21.9337 -27.778 -4.38224 -27.7779 3.92307 12.0256 -4.3822 12.0256 -19.4908 GPRESSAVG: 4643000 21.7713 -27.7797 -4.23819 -28.1806 4.1267 12.0294 -4.35739 12.2566 -19.2764 TIMING: 4643000 CPU: 12160.4, 0.00258211/step Wall: 12160.4, 0.00258211/step, 3.84232 hours remaining, 205.707031 MB of memory in use. ENERGY: 4643000 663.0915 1883.4861 1820.7432 111.5157 -213509.6226 18403.0110 0.0000 0.0000 34721.4548 -155906.3203 300.5863 -190627.7750 -155815.1159 298.7104 133.7290 164.7489 562044.5002 2.1220 2.2072 PRESSURE: 4644000 -320.151 74.2354 -177.247 74.236 -140.876 -39.6242 -177.248 -39.6251 -131.338 GPRESSURE: 4644000 -239.865 72.6608 -221.353 88.1019 -148.215 -46.6697 -94.8941 -57.2895 -125.608 PRESSAVG: 4644000 24.8974 11.9235 12.2663 11.9235 3.81881 3.96641 12.2663 3.96645 -26.0595 GPRESSAVG: 4644000 25.053 12.5236 12.5902 11.7464 3.59618 3.6764 12.2726 4.2069 -26.2506 TIMING: 4644000 CPU: 12163, 0.00257492/step Wall: 12163, 0.00257492/step, 3.83092 hours remaining, 205.707031 MB of memory in use. ENERGY: 4644000 634.7438 1859.5014 1825.5700 113.5917 -212613.3428 17766.6952 0.0000 0.0000 34672.3995 -155740.8412 300.1616 -190413.2407 -155647.1287 298.9633 -197.4550 -171.2296 561949.7922 0.8856 0.7995 LDB: ============= START OF LOAD BALANCING ============== 12167 LDB: ============== END OF LOAD BALANCING =============== 12167 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12167 LDB: ============= START OF LOAD BALANCING ============== 12167.2 LDB: Largest compute 5786 load 0.023791 is 19.9% of average load 0.119648 LDB: Average compute 0.001355 is 1.1% of average load 0.119648 LDB: TIME 12167.3 LOAD: AVG 0.119648 MAX 0.170835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.023 MB LDB: TIME 12167.3 LOAD: AVG 0.119648 MAX 0.170835 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.023 MB LDB: TIME 12167.3 LOAD: AVG 0.119648 MAX 0.170835 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12167.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12167.3 PRESSURE: 4645000 -97.7195 -61.7951 56.7222 -61.7958 -8.09654 -123.053 56.723 -123.053 -61.5735 GPRESSURE: 4645000 -60.391 -90.1481 113.317 -57.4279 48.5054 -152.854 50.2469 -87.8379 -61.7905 PRESSAVG: 4645000 21.2965 -32.9025 -13.0636 -32.9025 11.4698 4.56072 -13.0636 4.5607 -30.0452 GPRESSAVG: 4645000 20.8899 -33.6907 -12.8191 -32.4866 11.6369 5.1622 -12.9966 3.94435 -29.8208 TIMING: 4645000 CPU: 12165.6, 0.00258957/step Wall: 12165.6, 0.00258957/step, 3.85198 hours remaining, 205.992188 MB of memory in use. ENERGY: 4645000 637.5480 1861.4865 1836.5838 101.1463 -213154.2958 18199.5053 0.0000 0.0000 34350.4931 -156167.5329 297.3749 -190518.0260 -156070.4965 298.9926 -55.7965 -24.5587 563185.9896 0.9070 0.9020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4645000 WRITING COORDINATES TO RESTART FILE AT STEP 4645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4646000 -146.174 -13.3801 -63.7057 -13.3808 42.6387 -21.4505 -63.7069 -21.4507 78.3996 GPRESSURE: 4646000 -89.9313 -25.7269 -57.951 9.98875 61.9435 54.7358 -46.9215 72.4914 108.448 PRESSAVG: 4646000 -18.1538 24.6686 -18.0649 24.6686 -12.8026 10.4785 -18.0649 10.4785 37.1851 GPRESSAVG: 4646000 -18.0085 24.7323 -18.2526 24.7056 -12.9212 10.1593 -18.4053 10.6172 37.0022 TIMING: 4646000 CPU: 12168.4, 0.00283572/step Wall: 12168.4, 0.00283572/step, 4.21734 hours remaining, 206.390625 MB of memory in use. ENERGY: 4646000 637.0177 1923.6660 1839.0527 101.9660 -213019.0888 18243.0616 0.0000 0.0000 34394.9956 -155879.3292 297.7601 -190274.3248 -155782.7469 298.1946 -8.3787 26.8201 563292.9580 2.0762 2.0242 PRESSURE: 4647000 -138.691 45.7408 5.87903 45.7415 -224.558 33.4523 5.87959 33.4513 -120.478 GPRESSURE: 4647000 -56.0775 1.15136 120.155 -2.51213 -256.935 74.303 -53.8571 42.9481 -64.7389 PRESSAVG: 4647000 -20.4106 -13.196 16.4624 -13.1959 -3.2628 6.99481 16.4625 6.99482 17.6519 GPRESSAVG: 4647000 -20.5154 -12.9765 16.3269 -13.4752 -3.42823 6.99236 16.4511 6.88689 17.691 TIMING: 4647000 CPU: 12171, 0.00256784/step Wall: 12171, 0.00256784/step, 3.81823 hours remaining, 206.390625 MB of memory in use. ENERGY: 4647000 623.4788 1952.1370 1808.5572 104.6130 -212773.1568 18071.4347 0.0000 0.0000 34413.9676 -155798.9686 297.9244 -190212.9361 -155699.1476 299.0768 -161.2425 -125.9172 562989.6397 -2.0072 -2.0842 PRESSURE: 4648000 -86.184 186.637 107.192 186.637 111.07 124.782 107.194 124.783 -89.3488 GPRESSURE: 4648000 -69.8552 239.579 93.6305 220.252 106.321 151.26 55.7817 132.696 -7.42822 PRESSAVG: 4648000 33.6761 10.9198 -8.0908 10.9199 -14.2621 -13.2406 -8.09078 -13.2406 -9.86251 GPRESSAVG: 4648000 33.3961 10.9124 -8.12011 11.0535 -14.0383 -13.4758 -7.69229 -13.4868 -9.85187 TIMING: 4648000 CPU: 12173.5, 0.00256531/step Wall: 12173.5, 0.00256531/step, 3.81377 hours remaining, 206.390625 MB of memory in use. ENERGY: 4648000 623.0563 1933.2805 1838.7691 101.0762 -212888.1421 18134.9280 0.0000 0.0000 34699.0180 -155558.0139 300.3921 -190257.0319 -155467.9700 299.8262 -21.4875 9.6791 562096.3514 3.1838 3.1686 LDB: ============= START OF LOAD BALANCING ============== 12177.5 LDB: ============== END OF LOAD BALANCING =============== 12177.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12177.5 LDB: ============= START OF LOAD BALANCING ============== 12177.8 LDB: Largest compute 5786 load 0.023177 is 19.4% of average load 0.119675 LDB: Average compute 0.001359 is 1.1% of average load 0.119675 LDB: TIME 12177.8 LOAD: AVG 0.119675 MAX 0.166106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.562 MB LDB: TIME 12177.8 LOAD: AVG 0.119675 MAX 0.166106 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: TIME 12177.8 LOAD: AVG 0.119675 MAX 0.166106 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: ============== END OF LOAD BALANCING =============== 12177.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12177.8 PRESSURE: 4649000 -35.2606 9.94661 -138.12 9.94656 -26.514 -78.6349 -138.121 -78.6344 67.011 GPRESSURE: 4649000 19.5939 44.2438 -164.563 33.3589 -21.8331 -172.758 -13.25 -80.702 106.792 PRESSAVG: 4649000 10.261 25.5991 -18.4929 25.5991 -27.1185 -9.97878 -18.4929 -9.97877 5.87406 GPRESSAVG: 4649000 10.4001 25.538 -18.4882 25.3656 -27.3604 -10.3052 -18.7316 -9.60834 5.93625 TIMING: 4649000 CPU: 12176.1, 0.0025771/step Wall: 12176.1, 0.0025771/step, 3.83057 hours remaining, 206.722656 MB of memory in use. ENERGY: 4649000 650.0600 1898.5544 1813.3650 104.8179 -212994.5380 18136.6538 0.0000 0.0000 34629.4252 -155761.6615 299.7896 -190391.0867 -155666.4465 299.6033 1.7455 34.8509 562225.7696 -3.6612 -3.6747 PRESSURE: 4650000 -41.1059 94.1831 61.9309 94.1823 -102.339 -87.1438 61.9313 -87.1434 -16.2077 GPRESSURE: 4650000 -6.66633 118.057 71.7684 129.83 -89.0687 -135.598 -14.0996 54.3634 36.4045 PRESSAVG: 4650000 1.05344 35.7864 6.58725 35.7864 -11.0555 -23.7369 6.58728 -23.7368 7.59933 GPRESSAVG: 4650000 0.818566 35.583 6.30915 35.5819 -10.8097 -23.3148 6.97456 -23.8449 7.50127 TIMING: 4650000 CPU: 12178.7, 0.00257021/step Wall: 12178.7, 0.00257021/step, 3.81962 hours remaining, 206.964844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4650000 623.0918 1849.3439 1809.4035 108.6113 -212823.5003 18082.0988 0.0000 0.0000 34525.5873 -155825.3636 298.8907 -190350.9510 -155731.6463 299.1022 -53.2174 -19.7769 563641.2398 -0.8009 -0.8300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4650000 WRITING COORDINATES TO RESTART FILE AT STEP 4650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4651000 -18.1828 52.1061 44.2477 52.1048 11.2377 -163.623 44.2475 -163.622 14.6713 GPRESSURE: 4651000 58.1891 25.7905 6.90546 28.4817 41.8374 -146.16 40.3592 -74.7417 8.71308 PRESSAVG: 4651000 5.26975 6.35106 15.1535 6.35102 22.1571 -9.1938 15.1534 -9.19375 -25.3929 GPRESSAVG: 4651000 5.72049 6.38074 15.2829 6.78451 21.9419 -9.09713 15.2749 -9.314 -25.4373 TIMING: 4651000 CPU: 12181.8, 0.00308161/step Wall: 12181.8, 0.00308161/step, 4.57875 hours remaining, 206.964844 MB of memory in use. ENERGY: 4651000 611.3689 1939.4227 1812.7943 104.8613 -213083.4676 18114.4576 0.0000 0.0000 34610.9261 -155889.6367 299.6294 -190500.5628 -155789.1926 298.3561 2.5754 36.2465 561487.0118 0.6780 0.7417 PRESSURE: 4652000 200.839 147.682 -89.0905 147.682 112.542 -56.6101 -89.09 -56.6114 -119.053 GPRESSURE: 4652000 229.83 97.36 -10.9692 160.899 163.222 14.4597 -144.465 -149.659 -86.7012 PRESSAVG: 4652000 11.843 19.9907 10.2647 19.9907 -0.427956 -25.5 10.2646 -25.5 13.6827 GPRESSAVG: 4652000 11.5548 20.2295 9.64335 19.9435 -0.382261 -25.5416 10.4581 -25.5591 13.753 TIMING: 4652000 CPU: 12184.3, 0.00256954/step Wall: 12184.3, 0.00256954/step, 3.81719 hours remaining, 206.964844 MB of memory in use. ENERGY: 4652000 648.2119 1893.9656 1832.8858 91.6595 -212736.0823 18174.1192 0.0000 0.0000 34416.2750 -155678.9653 297.9443 -190095.2403 -155589.0880 299.4585 64.7762 102.1171 562759.4400 8.3659 8.3085 LDB: ============= START OF LOAD BALANCING ============== 12188.3 LDB: ============== END OF LOAD BALANCING =============== 12188.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12188.3 LDB: ============= START OF LOAD BALANCING ============== 12188.6 LDB: Largest compute 5786 load 0.022467 is 18.8% of average load 0.119674 LDB: Average compute 0.001353 is 1.1% of average load 0.119674 LDB: TIME 12188.6 LOAD: AVG 0.119674 MAX 0.171236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.078 MB LDB: TIME 12188.6 LOAD: AVG 0.119674 MAX 0.171236 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.082 MB LDB: TIME 12188.6 LOAD: AVG 0.119674 MAX 0.171236 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.082 MB LDB: ============== END OF LOAD BALANCING =============== 12188.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12188.6 PRESSURE: 4653000 -294.322 36.2594 -82.3146 36.2594 27.425 73.3585 -82.3156 73.3582 -132.917 GPRESSURE: 4653000 -273.169 -30.535 -37.6684 38.2334 14.2361 92.558 -115.472 66.2588 -38.8137 PRESSAVG: 4653000 -26.3538 -3.79503 14.8815 -3.79503 3.44348 -0.0489623 14.8815 -0.0489514 26.3006 GPRESSAVG: 4653000 -26.4147 -4.23914 15.4526 -3.58614 3.50201 -0.0248898 14.2956 0.117166 26.3535 TIMING: 4653000 CPU: 12186.9, 0.00258277/step Wall: 12186.9, 0.00258277/step, 3.83613 hours remaining, 204.664062 MB of memory in use. ENERGY: 4653000 633.9023 1938.0234 1835.2203 101.4490 -212534.3636 17985.5342 0.0000 0.0000 34610.1707 -155430.0638 299.6229 -190040.2345 -155334.9704 299.5557 -133.2713 -99.2488 563521.5035 1.1301 1.1470 PRESSURE: 4654000 -26.3822 -127.9 -99.456 -127.899 -87.6698 17.7983 -99.4553 17.7999 -376.813 GPRESSURE: 4654000 -20.1566 -132.836 -48.2025 -89.6676 -59.0422 -18.0741 -138.325 5.44556 -315.503 PRESSAVG: 4654000 41.0659 -26.416 12.533 -26.416 2.38893 -3.47522 12.533 -3.47521 -26.4507 GPRESSAVG: 4654000 40.8953 -26.0233 12.5654 -26.4501 1.9106 -3.06452 12.7652 -4.00573 -26.0349 TIMING: 4654000 CPU: 12189.5, 0.00257136/step Wall: 12189.5, 0.00257136/step, 3.81847 hours remaining, 204.867188 MB of memory in use. ENERGY: 4654000 648.2401 1917.9236 1846.1147 101.6485 -212562.5557 17921.0554 0.0000 0.0000 34429.7770 -155697.7964 298.0612 -190127.5734 -155606.4299 299.1476 -163.6218 -131.5672 562328.3760 5.6680 5.5903 PRESSURE: 4655000 57.5395 -31.02 -176.195 -31.0205 -13.1234 72.1807 -176.195 72.1819 80.058 GPRESSURE: 4655000 71.3627 -31.0019 -132.004 -82.8353 -8.32424 60.4813 -221.265 97.3388 166.662 PRESSAVG: 4655000 11.2615 -10.6074 2.85379 -10.6075 -17.4013 8.50185 2.85383 8.50184 36.014 GPRESSAVG: 4655000 11.4447 -10.7355 3.06085 -10.7505 -17.1782 8.14203 2.53079 8.86824 35.9197 TIMING: 4655000 CPU: 12192.1, 0.00257373/step Wall: 12192.1, 0.00257373/step, 3.82127 hours remaining, 204.867188 MB of memory in use. ENERGY: 4655000 650.7438 1958.2662 1820.8017 101.6204 -213242.3174 18296.2100 0.0000 0.0000 34530.7403 -155883.9352 298.9353 -190414.6754 -155798.7318 299.4437 41.4914 76.5668 561669.1165 9.9581 10.0621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4655000 WRITING COORDINATES TO RESTART FILE AT STEP 4655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4656000 128.661 107.703 130.965 107.703 12.5172 -115.069 130.965 -115.069 -13.3794 GPRESSURE: 4656000 179.837 69.8345 120.092 81.9953 45.261 -110.546 73.1235 -128.361 -7.28509 PRESSAVG: 4656000 22.184 -5.6836 -30.0103 -5.6836 -18.3796 -22.7211 -30.0103 -22.7211 -18.1762 GPRESSAVG: 4656000 22.4322 -5.58298 -29.9087 -5.58254 -18.5349 -22.595 -29.4196 -22.5402 -18.0042 TIMING: 4656000 CPU: 12194.8, 0.00272986/step Wall: 12194.8, 0.00272986/step, 4.05232 hours remaining, 204.867188 MB of memory in use. ENERGY: 4656000 625.6753 1856.5601 1836.0007 103.4221 -212822.4028 18047.0233 0.0000 0.0000 34502.3161 -155851.4052 298.6892 -190353.7214 -155755.4827 299.2448 42.5995 72.6042 560729.5187 -4.7906 -4.7023 LDB: ============= START OF LOAD BALANCING ============== 12198.8 LDB: ============== END OF LOAD BALANCING =============== 12198.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12198.8 LDB: ============= START OF LOAD BALANCING ============== 12199.1 LDB: Largest compute 5785 load 0.022054 is 18.4% of average load 0.119647 LDB: Average compute 0.001356 is 1.1% of average load 0.119647 LDB: TIME 12199.1 LOAD: AVG 0.119647 MAX 0.168835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.562 MB LDB: TIME 12199.1 LOAD: AVG 0.119647 MAX 0.168835 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.641 MB LDB: TIME 12199.1 LOAD: AVG 0.119647 MAX 0.168835 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12199.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12199.1 PRESSURE: 4657000 -121.408 -82.8908 -66.8913 -82.8919 -89.4686 88.9284 -66.8917 88.929 -178.519 GPRESSURE: 4657000 -106.238 -54.7204 -15.2524 -76.0236 -39.216 78.7018 -31.4021 64.7687 -154.423 PRESSAVG: 4657000 26.1226 -20.7306 -7.68917 -20.7307 -7.88508 -20.2837 -7.68917 -20.2837 -0.828473 GPRESSAVG: 4657000 26.0696 -20.9445 -7.82964 -20.7428 -7.69674 -20.7667 -7.78168 -20.0797 -1.0271 TIMING: 4657000 CPU: 12197.4, 0.00258125/step Wall: 12197.4, 0.00258125/step, 3.83101 hours remaining, 204.992188 MB of memory in use. ENERGY: 4657000 630.8400 1895.3735 1828.8903 106.9563 -212637.5140 18021.0060 0.0000 0.0000 34388.7580 -155765.6899 297.7061 -190154.4479 -155659.4429 298.7241 -129.7988 -99.9588 562025.8881 5.8030 5.7819 PRESSURE: 4658000 -63.1299 66.3364 78.2827 66.3383 -268.532 -78.73 78.2811 -78.7315 -276.977 GPRESSURE: 4658000 4.38693 36.7686 57.6193 44.8226 -224.021 -125.92 91.143 26.1466 -294.701 PRESSAVG: 4658000 -6.35901 -0.00934118 4.58759 -0.00937894 0.570379 34.787 4.58759 34.7871 20.4184 GPRESSAVG: 4658000 -6.16648 -0.466018 4.33908 0.362472 0.633918 34.7994 4.23029 34.1979 20.3909 TIMING: 4658000 CPU: 12199.9, 0.00257614/step Wall: 12199.9, 0.00257614/step, 3.82271 hours remaining, 205.117188 MB of memory in use. ENERGY: 4658000 654.5536 1933.1165 1837.8517 116.7339 -212858.6162 18090.8809 0.0000 0.0000 34648.7247 -155576.7549 299.9567 -190225.4795 -155488.2680 299.6259 -202.8797 -171.4451 562644.5400 4.8766 4.9528 PRESSURE: 4659000 22.572 8.92109 -136.801 8.92148 -109.119 -42.0541 -136.801 -42.0545 -161.288 GPRESSURE: 4659000 -9.91799 30.3918 -284.376 8.58576 -24.7769 -43.3903 4.90504 -62.8169 -113.447 PRESSAVG: 4659000 19.9604 13.5432 2.4983 13.5432 -13.3525 -2.09129 2.49829 -2.09131 -10.8504 GPRESSAVG: 4659000 20.0337 13.6358 2.48525 13.242 -13.5247 -2.00916 2.87771 -1.72506 -10.8605 TIMING: 4659000 CPU: 12202.5, 0.00257157/step Wall: 12202.5, 0.00257157/step, 3.81521 hours remaining, 205.117188 MB of memory in use. ENERGY: 4659000 623.0318 1878.8781 1841.1459 113.4036 -213030.4756 18149.0233 0.0000 0.0000 34615.0441 -155809.9488 299.6651 -190424.9929 -155714.9732 299.1801 -82.6117 -49.3807 562634.8922 -1.4142 -1.4505 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4660000 WRITING COORDINATES TO RESTART FILE AT STEP 4660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4660000 62.5313 -26.6307 -45.2013 -26.6315 -262.592 -112.4 -45.2006 -112.4 -146.01 GPRESSURE: 4660000 93.4285 6.1076 -34.5947 -10.9438 -214.86 -109.402 1.00211 -117.898 -131.248 PRESSAVG: 4660000 10.527 -1.28432 -28.6282 -1.28427 -10.3678 8.86949 -28.6281 8.86948 5.05009 GPRESSAVG: 4660000 10.4828 -1.12496 -28.617 -1.05598 -10.4651 8.87255 -28.7913 9.22758 5.02412 TIMING: 4660000 CPU: 12205.1, 0.00258928/step Wall: 12205.1, 0.00258928/step, 3.84077 hours remaining, 205.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4660000 626.7565 1960.5168 1842.9838 101.8029 -212631.9823 17963.0791 0.0000 0.0000 34571.6003 -155565.2428 299.2890 -190136.8431 -155461.9734 299.7424 -115.3569 -84.2267 561900.0162 1.7364 1.6806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4660000 LDB: ============= START OF LOAD BALANCING ============== 12209.1 LDB: ============== END OF LOAD BALANCING =============== 12209.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12209.1 LDB: ============= START OF LOAD BALANCING ============== 12209.4 LDB: Largest compute 5786 load 0.023031 is 19.2% of average load 0.119670 LDB: Average compute 0.001361 is 1.1% of average load 0.119670 LDB: TIME 12209.4 LOAD: AVG 0.11967 MAX 0.166983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.133 MB LDB: TIME 12209.4 LOAD: AVG 0.11967 MAX 0.166983 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.336 MB LDB: TIME 12209.4 LOAD: AVG 0.11967 MAX 0.166983 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.336 MB LDB: ============== END OF LOAD BALANCING =============== 12209.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12209.4 PRESSURE: 4661000 -11.0194 113.31 32.2144 113.308 74.6949 -25.1009 32.2136 -25.1004 -186.51 GPRESSURE: 4661000 -27.1914 80.9746 72.5091 204.919 120.105 -23.8297 113.632 -21.8598 -125.261 PRESSAVG: 4661000 38.1335 3.79431 -10.823 3.79428 -28.9445 8.94999 -10.8229 8.94999 -2.90351 GPRESSAVG: 4661000 38.0923 3.60843 -10.6885 4.02273 -28.9653 8.385 -10.9418 8.49438 -2.74371 TIMING: 4661000 CPU: 12207.7, 0.00258631/step Wall: 12207.7, 0.00258631/step, 3.83564 hours remaining, 207.730469 MB of memory in use. ENERGY: 4661000 606.6695 1884.3231 1822.4453 100.1017 -213019.4298 18177.2572 0.0000 0.0000 34580.9414 -155847.6916 299.3699 -190428.6330 -155754.3538 299.4971 -40.9450 -10.7824 562248.0274 2.0952 2.1278 PRESSURE: 4662000 147.301 22.8052 124.583 22.8053 18.5082 45.2512 124.582 45.2512 -33.3719 GPRESSURE: 4662000 138.53 48.6652 118.233 68.1949 54.2339 124.756 50.747 1.06147 31.1732 PRESSAVG: 4662000 -18.3703 15.4414 13.1442 15.4414 1.64363 -20.5927 13.1442 -20.5927 11.4152 GPRESSAVG: 4662000 -18.2487 15.4169 13.208 15.6166 1.63417 -19.6394 13.369 -20.9126 11.3754 TIMING: 4662000 CPU: 12210.3, 0.00256908/step Wall: 12210.3, 0.00256908/step, 3.80937 hours remaining, 207.730469 MB of memory in use. ENERGY: 4662000 684.8773 1920.4390 1847.5981 110.1931 -213247.6712 18428.7678 0.0000 0.0000 34582.1262 -155673.6698 299.3801 -190255.7960 -155577.0891 299.1394 44.1459 74.6458 561722.2969 -1.7705 -1.7464 PRESSURE: 4663000 -7.17039 -36.1335 40.6089 -36.1338 161.634 -8.52791 40.6094 -8.52846 -70.746 GPRESSURE: 4663000 54.3076 -0.77149 -50.4784 -101.6 187.167 -113.998 43.8213 75.3414 -51.8012 PRESSAVG: 4663000 1.71565 -42.2357 -7.05372 -42.2356 -23.9819 -36.4254 -7.05371 -36.4254 10.8021 GPRESSAVG: 4663000 1.58433 -42.3333 -7.00608 -42.0202 -23.7998 -36.8447 -7.26421 -36.3331 10.7638 TIMING: 4663000 CPU: 12212.8, 0.00257044/step Wall: 12212.8, 0.00257044/step, 3.81067 hours remaining, 207.933594 MB of memory in use. ENERGY: 4663000 655.7869 1945.9947 1826.3365 108.2421 -212959.0222 18336.8265 0.0000 0.0000 34380.7998 -155705.0357 297.6372 -190085.8355 -155608.0474 299.3199 27.9057 63.2244 561918.7833 -3.8214 -3.8172 PRESSURE: 4664000 -230.205 -113.037 -1.12817 -113.038 -81.2402 124.376 -1.12803 124.375 -198.174 GPRESSURE: 4664000 -221.105 -77.7544 -14.7329 -148.382 -58.6772 179.435 55.0026 106.688 -131.941 PRESSAVG: 4664000 -28.6138 -13.8902 -1.96509 -13.8902 -3.14441 -21.18 -1.96506 -21.18 38.2311 GPRESSAVG: 4664000 -28.5858 -13.4556 -1.96488 -14.0751 -3.22429 -21.456 -1.53622 -20.9482 38.2183 TIMING: 4664000 CPU: 12215.4, 0.0025773/step Wall: 12215.4, 0.0025773/step, 3.82013 hours remaining, 207.933594 MB of memory in use. ENERGY: 4664000 602.9420 1939.3633 1826.7088 105.5649 -212507.7411 17820.4818 0.0000 0.0000 34488.2251 -155724.4552 298.5672 -190212.6803 -155626.4989 299.3314 -169.8730 -137.2410 562245.8764 2.1576 2.1361 LDB: ============= START OF LOAD BALANCING ============== 12219.4 LDB: ============== END OF LOAD BALANCING =============== 12219.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12219.4 LDB: ============= START OF LOAD BALANCING ============== 12219.7 LDB: Largest compute 5785 load 0.023666 is 19.8% of average load 0.119641 LDB: Average compute 0.001359 is 1.1% of average load 0.119641 LDB: TIME 12219.7 LOAD: AVG 0.119641 MAX 0.166989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.711 MB LDB: TIME 12219.7 LOAD: AVG 0.119641 MAX 0.166989 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.715 MB LDB: TIME 12219.7 LOAD: AVG 0.119641 MAX 0.166989 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.715 MB LDB: ============== END OF LOAD BALANCING =============== 12219.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12219.7 PRESSURE: 4665000 -101.896 -63.0786 281.402 -63.078 -27.5653 37.9017 281.403 37.9021 102.072 GPRESSURE: 4665000 -40.6507 -79.0809 187.172 24.7974 -13.056 -18.1632 272.123 14.2492 140.12 PRESSAVG: 4665000 -16.6539 -0.471538 -19.7297 -0.471559 13.1392 2.62917 -19.7296 2.62916 13.6927 GPRESSAVG: 4665000 -16.7922 -0.492095 -19.8422 -0.42434 13.5918 2.654 -20.2063 2.66234 13.439 TIMING: 4665000 CPU: 12218, 0.0025888/step Wall: 12218, 0.0025888/step, 3.83646 hours remaining, 204.710938 MB of memory in use. ENERGY: 4665000 685.6736 1926.8838 1820.0938 102.8549 -213434.2116 18295.2345 0.0000 0.0000 34516.1723 -156087.2988 298.8092 -190603.4711 -155986.0146 298.5385 -9.1299 28.8045 562206.6543 3.3927 3.4129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4665000 WRITING COORDINATES TO RESTART FILE AT STEP 4665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4666000 -43.1859 26.2848 68.0787 26.2848 -87.6247 -73.3795 68.0777 -73.3786 84.923 GPRESSURE: 4666000 2.79514 4.86104 14.6993 148.844 -32.8097 -36.6641 95.5385 -19.2395 94.0254 PRESSAVG: 4666000 -19.7362 -20.3993 25.1729 -20.3993 -25.768 -12.0484 25.1729 -12.0484 56.9536 GPRESSAVG: 4666000 -19.8164 -20.2858 24.8748 -20.3045 -25.6644 -12.2338 25.8155 -12.1726 56.915 TIMING: 4666000 CPU: 12220.6, 0.00258557/step Wall: 12220.6, 0.00258557/step, 3.83095 hours remaining, 204.769531 MB of memory in use. ENERGY: 4666000 652.6380 1883.9216 1842.5629 106.5687 -213156.9511 18302.1343 0.0000 0.0000 34703.1549 -155665.9708 300.4279 -190369.1257 -155568.6183 299.2224 -15.2959 21.3370 560533.2678 3.8164 3.8114 PRESSURE: 4667000 -46.1372 98.7733 -64.9496 98.774 -139.989 5.70148 -64.9499 5.70061 -31.7535 GPRESSURE: 4667000 -19.207 156.55 -85.5506 23.9811 -114.603 29.5142 -16.1563 -74.4938 15.7833 PRESSAVG: 4667000 -0.0807706 7.94298 1.24226 7.94299 0.104401 7.30054 1.24226 7.30054 21.7928 GPRESSAVG: 4667000 -0.0646128 7.71807 1.05879 8.01052 -0.232468 7.52318 1.06771 7.61929 21.6985 TIMING: 4667000 CPU: 12223.1, 0.00256505/step Wall: 12223.1, 0.00256505/step, 3.79984 hours remaining, 205.011719 MB of memory in use. ENERGY: 4667000 641.7850 1892.0547 1845.1590 100.6044 -212743.9475 17995.1556 0.0000 0.0000 34709.8427 -155559.3459 300.4858 -190269.1887 -155460.9391 299.9160 -72.6265 -39.3423 562994.2127 7.2721 7.1338 PRESSURE: 4668000 -275.13 220.819 -176.871 220.819 -351.322 35.0088 -176.87 35.0082 -301.218 GPRESSURE: 4668000 -237.505 191.805 -218.133 211.224 -309.962 -30.3679 -146.221 90.0637 -269.827 PRESSAVG: 4668000 -38.2578 45.3882 -14.4145 45.3881 -8.38656 -20.4241 -14.4145 -20.4241 36.0009 GPRESSAVG: 4668000 -38.3286 45.5979 -14.0774 45.5696 -8.50422 -21.2246 -14.4339 -20.5692 36.2115 TIMING: 4668000 CPU: 12225.7, 0.00258426/step Wall: 12225.7, 0.00258426/step, 3.82757 hours remaining, 205.011719 MB of memory in use. ENERGY: 4668000 665.1253 1901.4032 1801.4176 105.0710 -212441.2435 17629.2150 0.0000 0.0000 34331.7437 -156007.2677 297.2125 -190339.0113 -155913.8865 298.6330 -309.2234 -272.4314 562904.2221 -3.5478 -3.5405 LDB: ============= START OF LOAD BALANCING ============== 12229.7 LDB: ============== END OF LOAD BALANCING =============== 12229.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12229.8 LDB: ============= START OF LOAD BALANCING ============== 12230 LDB: Largest compute 5785 load 0.023259 is 19.4% of average load 0.119685 LDB: Average compute 0.001364 is 1.1% of average load 0.119685 LDB: TIME 12230 LOAD: AVG 0.119685 MAX 0.167242 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.035 MB LDB: TIME 12230 LOAD: AVG 0.119685 MAX 0.167242 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.273 MB LDB: TIME 12230 LOAD: AVG 0.119685 MAX 0.167242 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12230 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12230 PRESSURE: 4669000 -152.332 219.2 -178.186 219.201 -95.5874 125.316 -178.185 125.316 99.4187 GPRESSURE: 4669000 -151.249 199.591 -243.685 109.542 -111.238 106.96 -149.522 100.007 209.649 PRESSAVG: 4669000 22.8335 17.9779 -13.951 17.9779 -13.1583 -5.42051 -13.951 -5.42046 4.7341 GPRESSAVG: 4669000 22.7495 17.803 -14.3289 17.8193 -13.1261 -4.98518 -14.0794 -5.50064 4.60208 TIMING: 4669000 CPU: 12228.3, 0.0025927/step Wall: 12228.3, 0.0025927/step, 3.83935 hours remaining, 204.964844 MB of memory in use. ENERGY: 4669000 634.5866 1830.1351 1826.1048 103.3583 -213203.6923 18031.2662 0.0000 0.0000 34594.5935 -156183.6478 299.4881 -190778.2413 -156086.0048 298.8162 -49.5002 -17.6127 560959.2920 4.8031 4.7418 PRESSURE: 4670000 51.8031 -7.15047 -17.1146 -7.15021 -43.408 -100.885 -17.1143 -100.885 -58.1026 GPRESSURE: 4670000 41.5243 -58.0659 71.7471 32.4453 -14.682 -76.1088 -36.0946 -107.977 14.5341 PRESSAVG: 4670000 8.58596 -23.099 -9.54869 -23.099 -32.7284 -20.222 -9.54866 -20.222 23.9798 GPRESSAVG: 4670000 8.48281 -22.5961 -8.97711 -23.1769 -32.7378 -19.9881 -9.75053 -19.9618 23.9494 TIMING: 4670000 CPU: 12230.9, 0.00256749/step Wall: 12230.9, 0.00256749/step, 3.80132 hours remaining, 205.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4670000 637.0752 1841.9030 1832.7792 104.3776 -212727.3885 18241.1270 0.0000 0.0000 34469.5048 -155600.6217 298.4052 -190070.1265 -155505.9764 298.7089 -16.5692 13.7922 563395.6200 -0.0542 -0.1019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4670000 WRITING COORDINATES TO RESTART FILE AT STEP 4670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4671000 -209.403 95.5252 63.2565 95.5255 -32.3232 -30.642 63.2571 -30.6417 77.9594 GPRESSURE: 4671000 -198.399 73.2463 83.9644 101.753 15.4342 -15.3888 76.2987 3.71871 122.364 PRESSAVG: 4671000 -28.4209 -0.293853 -0.193536 -0.293859 4.27378 -7.20013 -0.193525 -7.20019 27.2672 GPRESSAVG: 4671000 -28.4697 -0.887063 -0.361284 -0.140156 4.12958 -7.68223 0.259101 -7.01013 27.4964 TIMING: 4671000 CPU: 12233.5, 0.00263005/step Wall: 12233.5, 0.00263005/step, 3.89321 hours remaining, 205.164062 MB of memory in use. ENERGY: 4671000 601.4498 1893.0422 1865.9250 114.4976 -212860.3145 18245.2781 0.0000 0.0000 34643.7103 -155496.4115 299.9133 -190140.1218 -155405.7563 299.7000 -54.5888 -20.2003 564736.7100 1.0400 1.0521 PRESSURE: 4672000 -222.523 14.504 122.371 14.5037 -290.12 -194.113 122.37 -194.113 -344.791 GPRESSURE: 4672000 -137.342 34.9616 98.8753 33.0602 -276.764 -231.012 205.437 -129.604 -352.848 PRESSAVG: 4672000 14.0905 -22.3183 -3.80284 -22.3183 -9.43377 -6.30843 -3.80284 -6.30838 -24.9808 GPRESSAVG: 4672000 13.915 -21.7275 -3.89287 -22.7659 -9.44151 -5.91793 -3.80435 -7.10416 -25.0157 TIMING: 4672000 CPU: 12236.1, 0.00256877/step Wall: 12236.1, 0.00256877/step, 3.80178 hours remaining, 205.164062 MB of memory in use. ENERGY: 4672000 674.4048 1949.3869 1841.0477 114.6446 -212984.3117 18127.3260 0.0000 0.0000 34782.9819 -155494.5198 301.1189 -190277.5017 -155391.7549 299.9048 -285.8115 -255.6513 565327.8065 -6.7747 -6.8474 LDB: ============= START OF LOAD BALANCING ============== 12240.1 LDB: ============== END OF LOAD BALANCING =============== 12240.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12240.1 LDB: ============= START OF LOAD BALANCING ============== 12240.4 LDB: Largest compute 5785 load 0.022336 is 18.7% of average load 0.119727 LDB: Average compute 0.001350 is 1.1% of average load 0.119727 LDB: TIME 12240.4 LOAD: AVG 0.119727 MAX 0.168959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.965 MB LDB: TIME 12240.4 LOAD: AVG 0.119727 MAX 0.168959 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.969 MB LDB: TIME 12240.4 LOAD: AVG 0.119727 MAX 0.168959 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12240.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12240.4 PRESSURE: 4673000 -159.132 63.2026 -15.588 63.2022 -45.6348 42.9794 -15.5885 42.9789 -136.922 GPRESSURE: 4673000 -169.573 58.7836 6.79185 23.4834 -19.3114 71.5252 54.1425 -1.92462 -46.831 PRESSAVG: 4673000 11.1285 1.59972 -13.6115 1.59975 12.1394 4.98556 -13.6115 4.98558 -13.8691 GPRESSAVG: 4673000 10.9893 1.26639 -13.1838 2.02814 11.9419 4.89322 -13.3314 5.06594 -13.5809 TIMING: 4673000 CPU: 12238.7, 0.00258611/step Wall: 12238.7, 0.00258611/step, 3.82672 hours remaining, 205.585938 MB of memory in use. ENERGY: 4673000 652.9109 1917.8831 1836.2899 117.9892 -212894.0547 18014.2389 0.0000 0.0000 34977.0252 -155377.7175 302.7988 -190354.7427 -155280.9670 300.3839 -113.8964 -78.5720 562595.3796 3.1329 3.1168 PRESSURE: 4674000 -113.306 -73.6493 311.285 -73.6495 -94.0664 78.9117 311.284 78.9123 -358.562 GPRESSURE: 4674000 -99.3146 -13.9253 264.167 -186.406 -58.3557 73.0335 362.637 113.361 -317.456 PRESSAVG: 4674000 -11.5603 13.7801 22.9324 13.7801 -4.25257 1.08705 22.9324 1.08705 9.76272 GPRESSAVG: 4674000 -11.7014 13.9125 22.6231 13.7227 -3.80161 0.62836 22.5105 1.08057 9.43097 TIMING: 4674000 CPU: 12241.2, 0.00256715/step Wall: 12241.2, 0.00256715/step, 3.79796 hours remaining, 205.789062 MB of memory in use. ENERGY: 4674000 626.5085 1902.5927 1862.9468 105.3471 -212926.3768 18098.6334 0.0000 0.0000 34483.9930 -155846.3554 298.5306 -190330.3483 -155749.5995 299.3673 -188.6450 -158.3756 563382.7744 -2.0167 -2.0240 PRESSURE: 4675000 -41.9724 -156.863 68.0137 -156.862 -241.143 -54.3071 68.0136 -54.3055 -188.32 GPRESSURE: 4675000 -35.6632 -128.513 125.219 -127.733 -217.806 -66.5077 1.161 -101.241 -120.087 PRESSAVG: 4675000 -38.0908 -12.8025 -6.42932 -12.8025 12.8878 6.18859 -6.42935 6.18856 24.601 GPRESSAVG: 4675000 -37.81 -12.7362 -6.41569 -12.8787 12.7161 6.47583 -6.38552 6.26513 24.4549 TIMING: 4675000 CPU: 12243.8, 0.00257009/step Wall: 12243.8, 0.00257009/step, 3.80159 hours remaining, 205.859375 MB of memory in use. ENERGY: 4675000 660.9616 1878.1010 1859.1667 113.5873 -212817.3963 18007.3677 0.0000 0.0000 34397.4817 -155900.7302 297.7816 -190298.2119 -155805.7832 298.7999 -157.1454 -124.5189 561676.8518 -0.2007 -0.2130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4675000 WRITING COORDINATES TO RESTART FILE AT STEP 4675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4676000 40.1846 9.03644 -21.2519 9.03733 199.225 13.5909 -21.2521 13.5905 88.3427 GPRESSURE: 4676000 73.1411 112.684 -25.9005 -91.3402 233.508 -3.63288 -11.8411 -21.3151 126.092 PRESSAVG: 4676000 -40.6912 -4.48115 -42.6248 -4.48114 23.2618 0.311701 -42.6248 0.31173 17.8282 GPRESSAVG: 4676000 -40.7332 -4.7646 -42.5444 -4.25543 23.1682 0.171263 -42.5714 0.409959 17.722 TIMING: 4676000 CPU: 12246.4, 0.00259455/step Wall: 12246.4, 0.00259455/step, 3.83706 hours remaining, 206.187500 MB of memory in use. ENERGY: 4676000 652.9603 1972.2246 1876.8759 109.7631 -213190.3865 18401.6010 0.0000 0.0000 34593.2542 -155583.7074 299.4765 -190176.9616 -155482.5092 299.0157 109.2508 144.2471 560827.4158 0.1329 0.0523 LDB: ============= START OF LOAD BALANCING ============== 12250.4 LDB: ============== END OF LOAD BALANCING =============== 12250.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12250.4 LDB: ============= START OF LOAD BALANCING ============== 12250.7 LDB: Largest compute 5785 load 0.023678 is 19.8% of average load 0.119671 LDB: Average compute 0.001351 is 1.1% of average load 0.119671 LDB: TIME 12250.7 LOAD: AVG 0.119671 MAX 0.16941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.227 MB LDB: TIME 12250.7 LOAD: AVG 0.119671 MAX 0.16941 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: TIME 12250.7 LOAD: AVG 0.119671 MAX 0.16941 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12250.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12250.7 PRESSURE: 4677000 42.282 -95.2153 -54.2882 -95.2159 -128.295 7.50251 -54.2867 7.50415 70.1199 GPRESSURE: 4677000 -9.17001 -82.4791 -153.51 -71.7393 -4.46938 -100.929 59.7511 42.4153 102.231 PRESSAVG: 4677000 15.5809 -15.2922 10.2102 -15.2922 0.937374 1.88382 10.2102 1.88382 -2.30088 GPRESSAVG: 4677000 15.2301 -15.116 10.3307 -15.6099 1.16348 1.81951 10.1725 1.87633 -1.97142 TIMING: 4677000 CPU: 12249, 0.0025894/step Wall: 12249, 0.0025894/step, 3.82872 hours remaining, 205.589844 MB of memory in use. ENERGY: 4677000 627.4605 1914.5376 1850.2474 121.8318 -213050.1077 18153.4205 0.0000 0.0000 34620.2309 -155762.3789 299.7100 -190382.6099 -155663.5018 299.4220 -5.2976 29.5307 559893.4099 4.7391 4.8074 PRESSURE: 4678000 46.5074 -63.2081 -144.946 -63.208 175.596 -89.6043 -144.947 -89.603 127.086 GPRESSURE: 4678000 132.464 41.8379 -140.439 -21.9206 160.006 -80.0325 -148.993 -164.564 154.572 PRESSAVG: 4678000 -28.8155 -8.56572 2.07681 -8.56576 -28.213 8.71203 2.07683 8.71204 58.1481 GPRESSAVG: 4678000 -28.7663 -8.687 2.08402 -8.19788 -28.4412 8.57701 2.18343 8.60431 58.2799 TIMING: 4678000 CPU: 12251.6, 0.00257104/step Wall: 12251.6, 0.00257104/step, 3.80085 hours remaining, 205.589844 MB of memory in use. ENERGY: 4678000 664.7132 1828.8424 1838.2740 116.7410 -213248.6787 18519.0365 0.0000 0.0000 34529.1033 -155751.9685 298.9211 -190281.0718 -155656.9572 299.1807 116.3963 149.0140 562225.9256 0.3732 0.3575 PRESSURE: 4679000 -446.258 -54.7564 45.2236 -54.757 55.9014 109.318 45.2252 109.316 -87.5028 GPRESSURE: 4679000 -365.549 -102.277 97.764 -59.479 82.0901 98.8936 -46.5567 141.088 -94.5894 PRESSAVG: 4679000 13.2944 24.2219 1.55333 24.2219 -22.3008 42.1567 1.55332 42.1566 11.0907 GPRESSAVG: 4679000 13.1424 24.0705 1.77776 24.3859 -22.2882 42.1604 1.30364 42.1331 11.1479 TIMING: 4679000 CPU: 12254.1, 0.00257581/step Wall: 12254.1, 0.00257581/step, 3.80719 hours remaining, 205.589844 MB of memory in use. ENERGY: 4679000 647.4095 1948.0914 1812.2988 97.0255 -213015.1041 18105.3864 0.0000 0.0000 34497.0416 -155907.8509 298.6435 -190404.8925 -155813.9859 299.6285 -159.2865 -126.0161 562461.5610 0.6948 0.6674 PRESSURE: 4680000 -276.035 138.095 -129.392 138.095 -12.1006 143.13 -129.392 143.13 60.8955 GPRESSURE: 4680000 -294.47 124.085 -65.0828 171.146 50.4014 132.587 -99.9844 141.641 110.61 PRESSAVG: 4680000 9.29879 18.2401 -12.9642 18.2402 -20.7778 -22.7732 -12.9642 -22.7732 5.98368 GPRESSAVG: 4680000 9.37889 18.6694 -13.1096 18.0782 -20.7413 -22.7301 -13.1308 -22.3617 6.0656 TIMING: 4680000 CPU: 12256.7, 0.00257505/step Wall: 12256.7, 0.00257505/step, 3.80535 hours remaining, 205.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4680000 613.7552 1825.9588 1838.5647 106.8650 -212696.3338 17925.5622 0.0000 0.0000 34407.3100 -155978.3180 297.8667 -190385.6280 -155889.8176 298.3816 -75.7467 -44.4862 563191.2956 -1.8318 -1.7656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4680000 WRITING COORDINATES TO RESTART FILE AT STEP 4680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12260.8 LDB: ============== END OF LOAD BALANCING =============== 12260.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12260.8 LDB: ============= START OF LOAD BALANCING ============== 12261 LDB: Largest compute 5785 load 0.023649 is 19.7% of average load 0.119745 LDB: Average compute 0.001350 is 1.1% of average load 0.119745 LDB: TIME 12261 LOAD: AVG 0.119745 MAX 0.164632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.789 MB LDB: TIME 12261 LOAD: AVG 0.119745 MAX 0.164632 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.957 MB LDB: TIME 12261 LOAD: AVG 0.119745 MAX 0.164632 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.957 MB LDB: ============== END OF LOAD BALANCING =============== 12261 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12261 PRESSURE: 4681000 -31.7834 63.9557 -124.861 63.956 22.5493 102.244 -124.861 102.244 -8.83879 GPRESSURE: 4681000 38.2331 51.042 -114.668 18.9489 12.849 162.681 -134.218 36.228 34.3455 PRESSAVG: 4681000 13.5744 -15.6147 -26.2392 -15.6147 1.21192 -7.39607 -26.2392 -7.39608 -17.9058 GPRESSAVG: 4681000 13.5523 -15.8747 -26.1452 -16.022 1.40628 -7.3057 -26.3616 -7.67315 -17.8043 TIMING: 4681000 CPU: 12259.3, 0.00259736/step Wall: 12259.3, 0.00259736/step, 3.8376 hours remaining, 205.378906 MB of memory in use. ENERGY: 4681000 628.2471 1914.8860 1867.6366 106.3937 -212922.4938 18082.3180 0.0000 0.0000 34556.7328 -155766.2796 299.1603 -190323.0123 -155670.0924 298.3049 -6.0243 28.4759 561483.8033 -1.0398 -0.9486 PRESSURE: 4682000 115.368 -45.0627 0.536677 -45.0611 -66.561 -155.695 0.537597 -155.696 228.577 GPRESSURE: 4682000 178.199 -33.7356 -35.7549 -45.2209 1.30915 -228.017 18.242 -68.7309 191.637 PRESSAVG: 4682000 6.96931 -11.4814 -19.3948 -11.4815 32.0507 19.6056 -19.3948 19.6056 -45.2888 GPRESSAVG: 4682000 7.06111 -11.4127 -19.1707 -10.9471 32.0134 19.8004 -19.5991 19.7949 -45.2903 TIMING: 4682000 CPU: 12261.9, 0.00257046/step Wall: 12261.9, 0.00257046/step, 3.79714 hours remaining, 205.378906 MB of memory in use. ENERGY: 4682000 665.0513 1937.0238 1827.9719 99.4540 -213166.2025 18430.4347 0.0000 0.0000 34360.1135 -155846.1533 297.4581 -190206.2668 -155752.0764 299.0513 92.4615 123.7152 562294.1919 -2.0896 -2.0719 PRESSURE: 4683000 -184.856 3.64705 3.62904 3.64664 -363.994 79.835 3.6296 79.8346 -115.651 GPRESSURE: 4683000 -125.884 98.5409 -41.4794 -87.4886 -326.918 136.475 -3.31405 57.4451 -111.199 PRESSAVG: 4683000 -2.27428 -8.54283 0.593301 -8.54283 5.07242 -25.462 0.593256 -25.4621 -3.43453 GPRESSAVG: 4683000 -2.50467 -8.17935 0.327664 -8.64231 5.24669 -25.571 1.13984 -25.7033 -3.4745 TIMING: 4683000 CPU: 12264.4, 0.00256595/step Wall: 12264.4, 0.00256595/step, 3.78977 hours remaining, 205.378906 MB of memory in use. ENERGY: 4683000 652.1926 1925.6249 1842.0856 121.3157 -212518.1457 17752.7209 0.0000 0.0000 34460.0589 -155764.1473 298.3234 -190224.2061 -155676.3576 298.9922 -221.5002 -188.0004 562357.9917 -0.2121 -0.2442 PRESSURE: 4684000 84.4709 -109.157 84.469 -109.158 -119.498 162.126 84.4684 162.127 -3.67825 GPRESSURE: 4684000 192.38 -127.374 123.005 -127.282 -131.669 110.542 106.147 257.589 12.3199 PRESSAVG: 4684000 -2.44209 -2.94876 15.2109 -2.94872 -11.3252 6.72141 15.2109 6.7214 18.8824 GPRESSAVG: 4684000 -2.36076 -2.89067 15.2536 -2.98191 -11.135 6.75786 14.9277 6.85088 18.5989 TIMING: 4684000 CPU: 12267, 0.0025795/step Wall: 12267, 0.0025795/step, 3.80907 hours remaining, 205.378906 MB of memory in use. ENERGY: 4684000 640.8891 1867.0875 1812.5844 98.7975 -212871.2187 18249.7134 0.0000 0.0000 34620.8435 -155581.3033 299.7153 -190202.1468 -155491.2358 299.4395 -12.9018 24.3437 562191.4809 1.7050 1.7010 LDB: ============= START OF LOAD BALANCING ============== 12271.1 LDB: ============== END OF LOAD BALANCING =============== 12271.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12271.1 LDB: ============= START OF LOAD BALANCING ============== 12271.3 LDB: Largest compute 5786 load 0.022871 is 19.1% of average load 0.119709 LDB: Average compute 0.001355 is 1.1% of average load 0.119709 LDB: TIME 12271.3 LOAD: AVG 0.119709 MAX 0.168817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.309 MB LDB: TIME 12271.3 LOAD: AVG 0.119709 MAX 0.168817 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: TIME 12271.3 LOAD: AVG 0.119709 MAX 0.168817 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: ============== END OF LOAD BALANCING =============== 12271.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12271.3 PRESSURE: 4685000 18.2587 -30.3694 54.0889 -30.37 -80.7942 152.514 54.0887 152.515 -22.382 GPRESSURE: 4685000 44.0456 -19.8941 84.7924 40.6183 -51.726 109.967 51.9295 81.4451 28.3029 PRESSAVG: 4685000 18.0847 -15.6328 13.8936 -15.6329 33.8744 -13.6819 13.8936 -13.6819 -31.7943 GPRESSAVG: 4685000 17.789 -15.9608 13.7877 -15.2883 33.5749 -13.8747 13.9784 -13.2989 -31.3188 TIMING: 4685000 CPU: 12269.6, 0.00259714/step Wall: 12269.6, 0.00259714/step, 3.83438 hours remaining, 205.628906 MB of memory in use. ENERGY: 4685000 690.0499 1857.5642 1839.8503 109.6580 -212958.0318 18100.8083 0.0000 0.0000 34575.5288 -155784.5722 299.3230 -190360.1011 -155693.6347 299.6194 -28.3058 6.8742 561444.7852 6.7216 6.6817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4685000 WRITING COORDINATES TO RESTART FILE AT STEP 4685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4686000 -88.0867 -110.737 -6.20291 -110.736 -55.3825 -89.2189 -6.20338 -89.219 -135.223 GPRESSURE: 4686000 -88.7343 -174.4 15.5413 -92.9445 -10.5594 -95.1425 -31.3619 -56.136 -76.882 PRESSAVG: 4686000 -24.1098 -22.0703 11.5201 -22.0703 20.6117 5.13719 11.5201 5.13715 10.9618 GPRESSAVG: 4686000 -23.97 -21.7152 11.2042 -22.6137 20.8002 5.5952 12.0858 4.85875 10.5281 TIMING: 4686000 CPU: 12272.3, 0.00269096/step Wall: 12272.3, 0.00269096/step, 3.97215 hours remaining, 205.628906 MB of memory in use. ENERGY: 4686000 633.5897 1879.1651 1853.1090 103.1393 -212674.0887 17995.1403 0.0000 0.0000 34521.0921 -155688.8531 298.8517 -190209.9452 -155586.6124 299.4544 -92.8973 -58.7252 561183.9748 2.4879 2.4528 PRESSURE: 4687000 -151.224 -117.505 122.118 -117.507 32.7058 87.7788 122.12 87.7773 -132.935 GPRESSURE: 4687000 -116.186 -82.9883 157.484 -138.945 74.8404 94.5018 143.897 64.1904 -108.006 PRESSAVG: 4687000 -25.1768 -10.3613 5.16014 -10.3613 -2.70239 -13.5295 5.16014 -13.5295 26.3636 GPRESSAVG: 4687000 -25.4845 -10.5342 5.45839 -10.15 -2.72263 -13.4526 4.6955 -13.7568 26.4539 TIMING: 4687000 CPU: 12274.9, 0.00257283/step Wall: 12274.9, 0.00257283/step, 3.79706 hours remaining, 205.628906 MB of memory in use. ENERGY: 4687000 640.2397 1837.5346 1846.7691 95.1471 -212684.6253 17925.3417 0.0000 0.0000 34398.7583 -155940.8348 297.7927 -190339.5931 -155847.4025 298.9110 -83.8179 -49.7840 561510.7005 -0.5052 -0.5844 PRESSURE: 4688000 6.61123 -43.8536 -191.476 -43.854 -229.882 -59.3936 -191.474 -59.3951 33.5106 GPRESSURE: 4688000 39.8365 -64.0315 -190.051 59.9454 -161.24 -62.569 -180.361 -57.6523 30.3858 PRESSAVG: 4688000 -14.4189 -7.61427 -23.6204 -7.61426 23.2766 9.87354 -23.6205 9.87353 -12.3985 GPRESSAVG: 4688000 -14.0737 -7.65293 -23.2909 -8.03731 22.9364 9.87202 -23.5087 9.97612 -12.2455 TIMING: 4688000 CPU: 12277.5, 0.00257215/step Wall: 12277.5, 0.00257215/step, 3.79535 hours remaining, 205.628906 MB of memory in use. ENERGY: 4688000 672.8064 1877.2220 1826.0901 116.8121 -212922.3111 18224.8641 0.0000 0.0000 34548.6482 -155655.8682 299.0903 -190204.5164 -155563.4976 299.0098 -63.2534 -30.3393 562139.3157 -1.1803 -1.1276 LDB: ============= START OF LOAD BALANCING ============== 12281.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12281.5 LDB: =============== DONE WITH MIGRATION ================ 12281.5 LDB: ============= START OF LOAD BALANCING ============== 12281.7 LDB: Largest compute 5786 load 0.024120 is 20.2% of average load 0.119659 LDB: Average compute 0.001358 is 1.1% of average load 0.119659 LDB: TIME 12281.7 LOAD: AVG 0.119659 MAX 0.168551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.477 MB LDB: TIME 12281.7 LOAD: AVG 0.119659 MAX 0.168551 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.48 MB LDB: TIME 12281.7 LOAD: AVG 0.119659 MAX 0.168551 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12281.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12281.8 PRESSURE: 4689000 -253.963 76.3075 2.75593 76.307 -83.7644 -0.240289 2.75593 -0.240177 205.075 GPRESSURE: 4689000 -186.477 123.821 -46.9326 140.409 -38.4528 26.6435 -15.6438 24.1569 195.983 PRESSAVG: 4689000 -4.26863 -3.15486 -12.1016 -3.15484 -2.90187 5.34237 -12.1016 5.34239 27.2194 GPRESSAVG: 4689000 -4.45355 -2.9634 -12.3335 -2.78895 -2.78872 5.39154 -12.0804 5.56746 27.29 TIMING: 4689000 CPU: 12280.1, 0.00259208/step Wall: 12280.1, 0.00259208/step, 3.82404 hours remaining, 205.992188 MB of memory in use. ENERGY: 4689000 640.3756 1875.7251 1837.7668 107.3639 -212935.0181 18242.2530 0.0000 0.0000 34435.6535 -155795.8802 298.1121 -190231.5337 -155692.8153 299.2539 -44.2175 -9.6488 564256.2161 6.6830 6.6826 PRESSURE: 4690000 339.238 46.7644 5.68258 46.7635 75.1296 218.592 5.68101 218.59 -57.898 GPRESSURE: 4690000 395.251 127.527 21.8456 24.8306 55.4272 216.853 32.4808 217.394 6.04379 PRESSAVG: 4690000 -4.3203 -5.3289 20.3422 -5.3289 -7.13361 8.70414 20.3422 8.70413 8.39019 GPRESSAVG: 4690000 -4.55983 -5.41881 20.393 -5.2037 -7.08645 8.28364 20.3167 8.09421 8.63934 TIMING: 4690000 CPU: 12282.6, 0.00259073/step Wall: 12282.6, 0.00259073/step, 3.82132 hours remaining, 205.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4690000 609.6957 1859.3905 1851.2332 106.1666 -212901.5987 18289.7547 0.0000 0.0000 34715.8250 -155469.5331 300.5376 -190185.3581 -155372.7958 299.5914 118.8233 152.2405 562919.3980 -1.0212 -1.0023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4690000 WRITING COORDINATES TO RESTART FILE AT STEP 4690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4691000 -86.1504 64.3653 -166.428 64.364 -226.829 25.5997 -166.427 25.5988 -60.0645 GPRESSURE: 4691000 -98.8777 -25.431 -199.249 118.466 -166.085 -9.13998 -85.4048 92.5643 5.81435 PRESSAVG: 4691000 1.77786 -13.3422 1.02796 -13.3422 4.48994 -8.10565 1.02798 -8.10562 -8.46544 GPRESSAVG: 4691000 2.02377 -13.2565 1.31766 -13.2979 4.38608 -8.49875 1.13262 -7.47115 -8.5852 TIMING: 4691000 CPU: 12285.3, 0.00266201/step Wall: 12285.3, 0.00266201/step, 3.92573 hours remaining, 205.992188 MB of memory in use. ENERGY: 4691000 623.5529 1914.2366 1828.0970 99.8294 -212325.0751 17672.0192 0.0000 0.0000 34757.0009 -155430.3391 300.8940 -190187.3401 -155334.4146 299.7618 -124.3480 -86.3827 562951.3856 -0.7325 -0.7251 PRESSURE: 4692000 -4.66948 -49.8359 -96.8126 -49.8353 -6.7912 -66.1726 -96.8126 -66.1726 -137.484 GPRESSURE: 4692000 65.2914 -54.557 -90.5251 13.397 -21.6667 3.12559 -64.0495 -146.98 -98.5889 PRESSAVG: 4692000 5.80055 -6.91035 -26.1435 -6.91033 -19.2417 -32.9334 -26.1435 -32.9333 -7.06336 GPRESSAVG: 4692000 5.81262 -6.94417 -25.9537 -6.80642 -19.2098 -32.6136 -26.1812 -32.7949 -6.99252 TIMING: 4692000 CPU: 12287.9, 0.00258322/step Wall: 12287.9, 0.00258322/step, 3.80882 hours remaining, 205.992188 MB of memory in use. ENERGY: 4692000 628.1624 1883.6814 1824.5850 93.4424 -212595.8928 18072.1161 0.0000 0.0000 34597.2310 -155496.6745 299.5109 -190093.9055 -155403.4744 300.0428 -49.6483 -18.3214 564052.8117 -6.8348 -6.7966 LDB: ============= START OF LOAD BALANCING ============== 12291.9 LDB: ============== END OF LOAD BALANCING =============== 12291.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12291.9 LDB: ============= START OF LOAD BALANCING ============== 12292.2 LDB: Largest compute 5785 load 0.023131 is 19.3% of average load 0.119662 LDB: Average compute 0.001357 is 1.1% of average load 0.119662 LDB: TIME 12292.2 LOAD: AVG 0.119662 MAX 0.171592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 12292.2 LOAD: AVG 0.119662 MAX 0.171592 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: TIME 12292.2 LOAD: AVG 0.119662 MAX 0.171592 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: ============== END OF LOAD BALANCING =============== 12292.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12292.2 PRESSURE: 4693000 101.175 117.057 -35.7322 117.057 -83.0384 81.483 -35.7316 81.4828 -209.843 GPRESSURE: 4693000 167.881 123.405 -10.467 34.4459 -90.8866 65.5475 -71.1284 65.1021 -174.587 PRESSAVG: 4693000 5.91615 -3.01716 -14.6347 -3.01716 16.9146 6.40218 -14.6347 6.4021 -4.69383 GPRESSAVG: 4693000 5.81493 -3.0527 -15.3105 -3.14132 17.0784 6.27817 -14.5508 5.83674 -4.74413 TIMING: 4693000 CPU: 12290.5, 0.00259288/step Wall: 12290.5, 0.00259288/step, 3.82234 hours remaining, 205.351562 MB of memory in use. ENERGY: 4693000 665.2140 1878.6646 1823.8064 105.4349 -212957.5785 18091.3486 0.0000 0.0000 34668.3922 -155724.7178 300.1269 -190393.1100 -155628.7766 299.6967 -63.9021 -32.5309 563255.3694 6.0456 6.0497 PRESSURE: 4694000 -55.9587 -38.3253 -32.6316 -38.3244 -12.4779 -40.7461 -32.6312 -40.7468 165.273 GPRESSURE: 4694000 -28.6539 -60.1049 -104.871 -7.94407 -22.1252 -70.0928 -49.3539 38.6165 246.566 PRESSAVG: 4694000 10.0306 -2.47879 -1.59619 -2.47876 -24.9984 9.01104 -1.5962 9.01104 27.3721 GPRESSAVG: 4694000 9.80664 -2.82192 -1.25257 -2.18296 -24.8665 8.90771 -1.55766 9.19194 27.5252 TIMING: 4694000 CPU: 12293.1, 0.00258249/step Wall: 12293.1, 0.00258249/step, 3.8063 hours remaining, 205.554688 MB of memory in use. ENERGY: 4694000 674.2541 1839.6412 1835.0562 108.0777 -212903.2194 18148.2070 0.0000 0.0000 34603.1488 -155694.8344 299.5621 -190297.9832 -155602.8402 299.1969 32.2786 65.2624 562381.6506 4.1347 4.1551 PRESSURE: 4695000 30.2348 -151.218 -97.6504 -151.217 -88.1928 9.06378 -97.6515 9.06329 -423.363 GPRESSURE: 4695000 77.5556 -158.063 -114.807 -97.9539 -71.5693 -22.3209 -46.9196 -60.0213 -378.033 PRESSAVG: 4695000 -11.9211 -12.766 6.0311 -12.766 13.1959 1.6774 6.03111 1.67734 13.8996 GPRESSAVG: 4695000 -11.6322 -12.7761 6.3983 -12.8604 12.9768 1.48221 6.05613 1.79914 13.8258 TIMING: 4695000 CPU: 12295.6, 0.00257174/step Wall: 12295.6, 0.00257174/step, 3.78974 hours remaining, 205.554688 MB of memory in use. ENERGY: 4695000 652.5986 1882.1574 1847.6787 107.5216 -212568.6084 18090.3913 0.0000 0.0000 34223.8297 -155764.4312 296.2783 -189988.2609 -155672.3938 299.3203 -160.4405 -124.0155 564302.9455 5.0581 5.0568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4695000 WRITING COORDINATES TO RESTART FILE AT STEP 4695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4696000 -240.789 -112.741 8.66412 -112.742 -42.9434 -1.24942 8.66352 -1.24873 -132.018 GPRESSURE: 4696000 -232.425 -84.2695 -60.1239 -115.802 1.74685 -5.98521 -4.92803 5.87876 -81.1596 PRESSAVG: 4696000 -7.95565 -28.543 0.114035 -28.5431 -18.6163 13.1126 0.11399 13.1127 16.7436 GPRESSAVG: 4696000 -8.21132 -28.3648 -0.277279 -28.6381 -18.5611 13.1314 0.455124 12.916 17.0202 TIMING: 4696000 CPU: 12298.2, 0.00259402/step Wall: 12298.2, 0.00259402/step, 3.82185 hours remaining, 205.554688 MB of memory in use. ENERGY: 4696000 639.7389 1857.3411 1846.1983 110.3947 -212400.6513 17825.5029 0.0000 0.0000 34637.1957 -155484.2797 299.8569 -190121.4754 -155381.4564 299.8205 -138.5835 -103.9460 562172.9245 -3.2761 -3.2507 LDB: ============= START OF LOAD BALANCING ============== 12302.2 LDB: ============== END OF LOAD BALANCING =============== 12302.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12302.2 LDB: ============= START OF LOAD BALANCING ============== 12302.5 LDB: Largest compute 5785 load 0.023521 is 19.7% of average load 0.119691 LDB: Average compute 0.001357 is 1.1% of average load 0.119691 LDB: TIME 12302.5 LOAD: AVG 0.119691 MAX 0.168351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.832 MB LDB: TIME 12302.5 LOAD: AVG 0.119691 MAX 0.168351 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.832 MB LDB: TIME 12302.5 LOAD: AVG 0.119691 MAX 0.168351 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.832 MB LDB: ============== END OF LOAD BALANCING =============== 12302.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12302.5 PRESSURE: 4697000 58.3629 -24.9982 140.036 -24.9986 -114.457 113.26 140.036 113.258 34.6047 GPRESSURE: 4697000 119.564 -35.5785 95.2644 -35.3343 -69.0018 137.684 127.195 104.165 29.3365 PRESSAVG: 4697000 -12.4044 -5.30604 -25.2626 -5.30606 5.96889 12.849 -25.2626 12.849 13.0428 GPRESSAVG: 4697000 -12.0106 -5.32179 -25.1386 -5.52221 5.71303 13.2572 -25.3615 12.9771 12.9029 TIMING: 4697000 CPU: 12300.8, 0.00257603/step Wall: 12300.8, 0.00257603/step, 3.79463 hours remaining, 207.230469 MB of memory in use. ENERGY: 4697000 655.4196 1853.2788 1809.9933 101.2774 -212911.8980 18314.6182 0.0000 0.0000 34512.8267 -155664.4840 298.7802 -190177.3107 -155569.5522 299.9686 -7.1632 26.6328 561609.5183 2.2024 2.2018 PRESSURE: 4698000 -17.0773 -23.4449 114.939 -23.4441 -110.03 145.865 114.939 145.866 -157.461 GPRESSURE: 4698000 -4.11877 27.0757 80.6859 -105.05 -50.0362 75.3522 169.268 241.717 -128.071 PRESSAVG: 4698000 -8.04778 10.0011 -1.22555 10.0011 -10.5548 -14.7215 -1.22554 -14.7215 18.0019 GPRESSAVG: 4698000 -8.28744 10.3442 -1.39161 10.1979 -10.5962 -14.7821 -1.4587 -14.5944 18.1234 TIMING: 4698000 CPU: 12303.4, 0.00256461/step Wall: 12303.4, 0.00256461/step, 3.7771 hours remaining, 207.433594 MB of memory in use. ENERGY: 4698000 646.5985 1844.4702 1821.3307 110.2381 -212656.0573 17971.9420 0.0000 0.0000 34587.6824 -155673.7954 299.4282 -190261.4778 -155577.6961 299.1068 -94.8562 -60.7419 562790.8102 -0.2002 -0.2534 PRESSURE: 4699000 8.99519 -90.2959 -12.7892 -90.297 123.64 83.6417 -12.7897 83.6425 -14.4999 GPRESSURE: 4699000 44.0511 -79.6938 2.14648 -143.409 182.266 32.045 -84.8054 108.669 -13.0416 PRESSAVG: 4699000 -27.8456 -23.4286 34.2519 -23.4286 20.4357 -11.0347 34.2519 -11.0347 -1.78752 GPRESSAVG: 4699000 -27.6123 -23.6352 34.2996 -23.0448 20.6639 -11.0658 33.9684 -11.3782 -2.12591 TIMING: 4699000 CPU: 12305.9, 0.00256538/step Wall: 12305.9, 0.00256538/step, 3.77752 hours remaining, 207.433594 MB of memory in use. ENERGY: 4699000 606.4945 1876.8892 1860.0668 112.6337 -212620.1312 18193.1462 0.0000 0.0000 34717.7568 -155253.1440 300.5543 -189970.9008 -155156.5174 299.9974 39.3785 71.0919 564101.2092 -3.0658 -3.0248 PRESSURE: 4700000 121.719 69.2488 -45.9225 69.2473 231.642 -63.3971 -45.9217 -63.3974 41.7541 GPRESSURE: 4700000 136.662 2.93269 -33.8882 43.0794 225.132 -13.8925 -51.9707 -162.83 136.279 PRESSAVG: 4700000 40.6914 1.1005 -10.8306 1.10051 20.1078 18.7384 -10.8306 18.7383 -31.0799 GPRESSAVG: 4700000 40.7318 1.39143 -10.6134 1.04264 20.106 18.7616 -10.5654 18.595 -31.0341 TIMING: 4700000 CPU: 12308.5, 0.00256707/step Wall: 12308.5, 0.00256707/step, 3.7793 hours remaining, 207.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4700000 616.0031 1923.5692 1826.4051 116.3166 -212367.5332 18188.0522 0.0000 0.0000 34676.9491 -155020.2379 300.2010 -189697.1870 -154931.1260 300.6350 131.7050 166.0245 562760.7855 9.9064 9.9346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4700000 WRITING COORDINATES TO RESTART FILE AT STEP 4700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12313.2 LDB: ============== END OF LOAD BALANCING =============== 12313.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12313.2 LDB: ============= START OF LOAD BALANCING ============== 12313.5 LDB: Largest compute 5785 load 0.023611 is 19.7% of average load 0.119693 LDB: Average compute 0.001357 is 1.1% of average load 0.119693 LDB: TIME 12313.5 LOAD: AVG 0.119693 MAX 0.172326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.504 MB LDB: TIME 12313.5 LOAD: AVG 0.119693 MAX 0.172326 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: TIME 12313.5 LOAD: AVG 0.119693 MAX 0.172326 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12313.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12313.5 PRESSURE: 4701000 5.33209 24.5086 -26.1747 24.5093 44.4062 64.1535 -26.1746 64.1527 341.611 GPRESSURE: 4701000 65.4416 25.809 -95.0289 -10.6079 63.615 -0.0897877 7.15239 125.614 359.001 PRESSAVG: 4701000 11.1765 -6.94969 9.74444 -6.94969 2.12231 16.1004 9.74448 16.1003 8.32177 GPRESSAVG: 4701000 11.1308 -7.48105 10.0027 -7.01159 1.94035 15.8508 9.21897 16.1801 8.47728 TIMING: 4701000 CPU: 12311.8, 0.00327724/step Wall: 12311.8, 0.00327724/step, 4.82392 hours remaining, 205.277344 MB of memory in use. ENERGY: 4701000 603.8043 1873.1282 1846.2939 104.4269 -213198.8269 18464.9387 0.0000 0.0000 34703.1777 -155603.0572 300.4281 -190306.2350 -155506.2052 300.2274 130.4497 162.6858 563140.3533 7.2069 7.1828 PRESSURE: 4702000 -201.722 99.1799 -62.1168 99.1793 -9.02445 22.4321 -62.1178 22.4315 -8.21151 GPRESSURE: 4702000 -159.264 49.7623 -36.6699 63.018 -38.5497 -4.7728 -42.4033 -38.4909 69.8109 PRESSAVG: 4702000 -8.38897 1.44277 10.2169 1.44271 14.3534 6.60709 10.2169 6.60708 -1.13504 GPRESSAVG: 4702000 -8.64484 1.59355 9.9443 1.35229 14.5222 6.48133 10.4515 6.68422 -1.05603 TIMING: 4702000 CPU: 12314.4, 0.00257461/step Wall: 12314.4, 0.00257461/step, 3.78897 hours remaining, 205.277344 MB of memory in use. ENERGY: 4702000 634.9941 1842.0194 1828.5436 117.3027 -212924.6078 17974.6160 0.0000 0.0000 34559.0230 -155968.1090 299.1801 -190527.1320 -155868.9072 298.9457 -72.9860 -42.6676 562422.8996 1.6098 1.6071 PRESSURE: 4703000 -144.91 35.9502 8.1582 35.9501 -28.0742 9.79881 8.15938 9.79876 -95.2645 GPRESSURE: 4703000 -138.414 -6.88234 -0.736137 14.8119 -20.6362 -16.4894 62.617 -68.3212 -19.8753 PRESSAVG: 4703000 13.0349 -1.28913 -37.6753 -1.2891 11.6756 0.657951 -37.6753 0.657952 -30.2971 GPRESSAVG: 4703000 13.3213 -1.55914 -37.3293 -0.992162 11.6829 0.141948 -37.567 0.914897 -30.6225 TIMING: 4703000 CPU: 12316.9, 0.00257858/step Wall: 12316.9, 0.00257858/step, 3.7941 hours remaining, 205.277344 MB of memory in use. ENERGY: 4703000 636.8218 1885.8648 1845.5550 106.4584 -213124.9766 18134.2225 0.0000 0.0000 34415.7047 -156100.3493 297.9394 -190516.0540 -155998.5987 298.3244 -89.4163 -59.6420 560926.8004 -1.8622 -1.8728 PRESSURE: 4704000 100.001 -54.0494 -118.999 -54.0507 216.306 -151.34 -118.999 -151.341 140.66 GPRESSURE: 4704000 103.672 -37.7864 -169.239 -58.7132 253.23 -141.365 -77.8509 -123.31 194.229 PRESSAVG: 4704000 -24.4553 8.39807 13.7806 8.39807 50.3991 5.4233 13.7806 5.42329 -25.6948 GPRESSAVG: 4704000 -24.5643 8.85674 13.5268 7.90363 50.548 5.98075 13.7564 5.09071 -25.5853 TIMING: 4704000 CPU: 12319.5, 0.00256495/step Wall: 12319.5, 0.00256495/step, 3.77333 hours remaining, 205.277344 MB of memory in use. ENERGY: 4704000 612.7540 1893.6699 1860.3029 110.3486 -213273.8481 18413.8309 0.0000 0.0000 34581.0184 -155801.9234 299.3705 -190382.9418 -155705.2348 298.6485 152.3224 183.7101 562186.2055 0.0830 0.1328 LDB: ============= START OF LOAD BALANCING ============== 12323.5 LDB: ============== END OF LOAD BALANCING =============== 12323.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12323.5 LDB: ============= START OF LOAD BALANCING ============== 12323.8 LDB: Largest compute 5785 load 0.023949 is 20.0% of average load 0.119703 LDB: Average compute 0.001359 is 1.1% of average load 0.119703 LDB: TIME 12323.8 LOAD: AVG 0.119703 MAX 0.170728 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.277 MB LDB: TIME 12323.8 LOAD: AVG 0.119703 MAX 0.170728 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: TIME 12323.8 LOAD: AVG 0.119703 MAX 0.170728 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12323.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12323.8 PRESSURE: 4705000 39.6484 -142.075 95.5106 -142.074 51.0875 103.631 95.51 103.632 -53.1881 GPRESSURE: 4705000 84.0512 -152.15 157.033 -18.7388 38.6014 86.9531 39.287 -6.2941 17.736 PRESSAVG: 4705000 -10.2392 5.61353 1.57019 5.61353 5.73394 -5.88321 1.57019 -5.88315 25.4413 GPRESSAVG: 4705000 -10.0388 5.33689 1.52928 5.66516 5.80771 -6.02325 1.40935 -5.55098 25.2842 TIMING: 4705000 CPU: 12322.1, 0.00259443/step Wall: 12322.1, 0.00259443/step, 3.81597 hours remaining, 205.339844 MB of memory in use. ENERGY: 4705000 639.4890 1914.4696 1791.1831 105.8108 -213006.4258 18180.7828 0.0000 0.0000 34508.4086 -155866.2819 298.7419 -190374.6905 -155771.2190 298.4737 12.5159 46.7962 562169.6266 6.9787 7.0177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4705000 WRITING COORDINATES TO RESTART FILE AT STEP 4705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4706000 -44.0537 38.8401 -16.2934 38.8378 489.384 20.0356 -16.2931 20.036 89.113 GPRESSURE: 4706000 45.8789 69.6604 -9.9022 10.2773 513.47 30.7372 56.9051 28.0949 65.5965 PRESSAVG: 4706000 -19.3891 -6.2975 -31.848 -6.2975 17.1274 24.2377 -31.848 24.2377 0.46437 GPRESSAVG: 4706000 -19.1461 -6.29983 -31.7873 -6.24195 16.8923 24.5719 -31.2226 24.1038 0.483012 TIMING: 4706000 CPU: 12325.1, 0.00300461/step Wall: 12325.1, 0.00300461/step, 4.41845 hours remaining, 205.339844 MB of memory in use. ENERGY: 4706000 633.8508 1900.5848 1793.5668 99.9901 -213012.6115 18437.8195 0.0000 0.0000 34453.1336 -155693.6659 298.2634 -190146.7994 -155598.7534 298.8785 178.1476 208.3152 562590.6298 -0.5991 -0.5903 PRESSURE: 4707000 -139.991 16.7888 82.9854 16.7886 -77.3208 4.49018 82.9849 4.49013 -151.916 GPRESSURE: 4707000 -108.73 44.4152 82.1321 -29.2163 -39.343 91.2348 84.9614 2.29269 -119.723 PRESSAVG: 4707000 -5.55062 -13.4749 -9.56389 -13.4749 14.2317 -2.26877 -9.56383 -2.2688 -9.44393 GPRESSAVG: 4707000 -5.63342 -13.2138 -9.75291 -13.6203 14.3041 -2.91043 -10.031 -2.04925 -9.3038 TIMING: 4707000 CPU: 12327.7, 0.00259515/step Wall: 12327.7, 0.00259515/step, 3.81559 hours remaining, 205.339844 MB of memory in use. ENERGY: 4707000 607.0115 1858.9047 1837.2438 107.2159 -212577.6389 18000.9808 0.0000 0.0000 34467.2684 -155699.0138 298.3858 -190166.2822 -155609.6240 299.3326 -123.0758 -89.2653 562520.7387 -0.2543 -0.2110 PRESSURE: 4708000 -161.662 -67.6026 48.4767 -67.6022 -90.5894 0.328703 48.4773 0.329539 -351.377 GPRESSURE: 4708000 -126.619 -25.4969 75.8467 -106.432 -81.9242 -17.2347 10.7849 34.0925 -290.806 PRESSAVG: 4708000 19.5214 -2.1607 11.7875 -2.16068 -21.3241 -8.2062 11.7875 -8.20621 19.6432 GPRESSAVG: 4708000 19.8131 -2.3446 11.9701 -2.12727 -21.4415 -7.88814 11.6869 -8.58939 19.4795 TIMING: 4708000 CPU: 12330.3, 0.00259426/step Wall: 12330.3, 0.00259426/step, 3.81356 hours remaining, 205.378906 MB of memory in use. ENERGY: 4708000 618.2335 1857.6246 1796.5254 100.3104 -212606.2045 17811.9898 0.0000 0.0000 34505.1177 -155916.4030 298.7135 -190421.5207 -155824.1409 299.2901 -201.2093 -166.4498 562680.9133 5.9469 5.9503 LDB: ============= START OF LOAD BALANCING ============== 12334.3 LDB: ============== END OF LOAD BALANCING =============== 12334.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12334.3 LDB: ============= START OF LOAD BALANCING ============== 12334.6 LDB: Largest compute 5785 load 0.026508 is 22.2% of average load 0.119644 LDB: Average compute 0.001359 is 1.1% of average load 0.119644 LDB: TIME 12334.6 LOAD: AVG 0.119644 MAX 0.169674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.707 MB LDB: TIME 12334.6 LOAD: AVG 0.119644 MAX 0.169674 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: TIME 12334.6 LOAD: AVG 0.119644 MAX 0.169674 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12334.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12334.6 PRESSURE: 4709000 -52.519 -171.661 54.5507 -171.661 72.0876 228.106 54.5506 228.105 -220.82 GPRESSURE: 4709000 0.239577 -234.783 76.6863 -162.865 96.2758 183.226 -11.1206 185.788 -189.943 PRESSAVG: 4709000 19.2332 -13.1902 -3.16015 -13.1902 2.79268 -33.6922 -3.16019 -33.6923 3.19834 GPRESSAVG: 4709000 19.3669 -14.0244 -3.50635 -12.784 2.73549 -33.8981 -2.86873 -33.6933 3.26757 TIMING: 4709000 CPU: 12332.9, 0.00261083/step Wall: 12332.9, 0.00261083/step, 3.8372 hours remaining, 205.992188 MB of memory in use. ENERGY: 4709000 629.3347 1886.8468 1847.8482 102.5908 -213172.3972 18284.2439 0.0000 0.0000 34905.4916 -155516.0412 302.1795 -190421.5328 -155423.2625 299.2359 -67.0838 -31.1425 561985.6724 8.4081 8.4567 PRESSURE: 4710000 -111.348 -141.606 -205.847 -141.607 111.777 -19.5353 -205.847 -19.5351 98.2733 GPRESSURE: 4710000 -54.0872 -91.0471 -238.94 -191.147 186.947 18.9973 -170.578 -35.6598 67.5424 PRESSAVG: 4710000 46.1228 -8.52389 -13.1876 -8.52386 -15.4045 -29.9532 -13.1876 -29.9532 -20.0452 GPRESSAVG: 4710000 46.0501 -8.23995 -12.9437 -8.53102 -15.012 -29.5543 -13.1234 -30.3443 -20.033 TIMING: 4710000 CPU: 12335.5, 0.00259435/step Wall: 12335.5, 0.00259435/step, 3.81226 hours remaining, 205.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4710000 648.8290 1916.9827 1804.0530 112.4018 -212799.0030 18306.9371 0.0000 0.0000 34825.2739 -155184.5255 301.4851 -190009.7994 -155092.8192 300.4767 32.9009 66.8006 564533.7862 3.5577 3.6684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4710000 WRITING COORDINATES TO RESTART FILE AT STEP 4710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4711000 25.1227 -7.29826 -69.8672 -7.2975 -157.571 2.24257 -69.8676 2.24138 -82.5061 GPRESSURE: 4711000 68.4688 10.8394 -110.004 -19.3943 -63.8352 -27.8358 -59.4822 -9.14184 -121.071 PRESSAVG: 4711000 0.733544 2.34217 -21.923 2.34213 -7.03874 -19.6024 -21.923 -19.6024 8.56528 GPRESSAVG: 4711000 0.807485 2.37292 -21.9149 1.67578 -7.1899 -20.1159 -22.0703 -19.5326 8.38175 TIMING: 4711000 CPU: 12338.1, 0.00261839/step Wall: 12338.1, 0.00261839/step, 3.84685 hours remaining, 205.992188 MB of memory in use. ENERGY: 4711000 675.8434 1913.1703 1827.5787 116.7570 -212371.7669 17947.0265 0.0000 0.0000 34722.2989 -155169.0920 300.5936 -189891.3909 -155076.8643 300.7404 -71.6515 -38.8126 563178.2210 0.7534 0.6664 PRESSURE: 4712000 -37.4953 -15.1781 -120.827 -15.1775 -130.514 145.347 -120.827 145.345 -123.637 GPRESSURE: 4712000 -34.6724 -12.2917 -127.152 -43.9451 -96.4628 153.044 -111.756 108.696 -56.269 PRESSAVG: 4712000 3.4018 2.44864 3.55149 2.4487 -22.7687 -14.9038 3.55148 -14.9039 15.4263 GPRESSAVG: 4712000 3.52694 2.76192 3.45562 2.49701 -23.0023 -14.8212 3.47259 -14.9242 15.6825 TIMING: 4712000 CPU: 12340.7, 0.00259662/step Wall: 12340.7, 0.00259662/step, 3.81415 hours remaining, 205.992188 MB of memory in use. ENERGY: 4712000 644.7596 1889.8896 1836.5318 101.5002 -212276.3953 17786.4835 0.0000 0.0000 34665.0989 -155352.1315 300.0984 -190017.2305 -155254.9150 300.2248 -97.2156 -62.4681 563031.6139 -1.3135 -1.2643 LDB: ============= START OF LOAD BALANCING ============== 12344.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12344.7 LDB: =============== DONE WITH MIGRATION ================ 12344.7 LDB: ============= START OF LOAD BALANCING ============== 12345 LDB: Largest compute 5785 load 0.027488 is 23.0% of average load 0.119655 LDB: Average compute 0.001362 is 1.1% of average load 0.119655 LDB: TIME 12345 LOAD: AVG 0.119655 MAX 0.170787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.074 MB LDB: TIME 12345 LOAD: AVG 0.119655 MAX 0.170787 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: TIME 12345 LOAD: AVG 0.119655 MAX 0.170787 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: ============== END OF LOAD BALANCING =============== 12345 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12345 PRESSURE: 4713000 92.4961 16.7531 -16.5281 16.7535 -163.538 -134.847 -16.5278 -134.846 -229.883 GPRESSURE: 4713000 154.993 34.8805 -63.3054 81.7076 -138.775 -95.4219 66.631 -130.215 -212.38 PRESSAVG: 4713000 18.4001 15.3784 -3.9964 15.3784 1.75465 -7.69762 -3.99637 -7.69764 -13.6822 GPRESSAVG: 4713000 18.1369 15.5982 -3.84674 15.4706 1.90411 -7.47067 -4.10897 -7.53795 -13.8273 TIMING: 4713000 CPU: 12343.3, 0.00261125/step Wall: 12343.3, 0.00261125/step, 3.83491 hours remaining, 205.144531 MB of memory in use. ENERGY: 4713000 621.7228 1840.0812 1846.4619 106.1470 -212544.3897 18047.5285 0.0000 0.0000 34548.2894 -155534.1589 299.0872 -190082.4483 -155436.5272 299.9631 -100.3083 -65.3873 564039.3051 2.1575 2.0713 PRESSURE: 4714000 25.8256 101.605 49.9044 101.606 -238.716 -105.557 49.9056 -105.557 56.1333 GPRESSURE: 4714000 -8.88972 42.1954 -16.2702 138.819 -113.23 -130.859 80.9923 -16.1996 58.7556 PRESSAVG: 4714000 10.3797 7.04029 1.35353 7.0403 0.237754 14.7561 1.35353 14.7561 12.4767 GPRESSAVG: 4714000 10.092 6.88922 1.7132 7.05468 0.367238 14.6746 1.09352 14.9263 12.3908 TIMING: 4714000 CPU: 12345.9, 0.00259018/step Wall: 12345.9, 0.00259018/step, 3.80324 hours remaining, 205.343750 MB of memory in use. ENERGY: 4714000 656.9995 1906.0858 1833.2523 103.7363 -212755.5300 18279.0210 0.0000 0.0000 34450.7831 -155525.6520 298.2431 -189976.4350 -155430.3932 300.4003 -52.2523 -21.1214 565078.4106 7.6981 7.6167 PRESSURE: 4715000 11.7691 -9.76864 -10.2361 -9.7685 -140.084 0.0908673 -10.2366 0.0899388 153.568 GPRESSURE: 4715000 32.4573 56.1989 54.3366 -24.6239 -144.029 -22.0825 -65.9841 127.286 233.657 PRESSAVG: 4715000 2.47826 6.24559 15.1563 6.24558 -23.3584 -3.26911 15.1563 -3.26914 24.5397 GPRESSAVG: 4715000 2.29954 6.10905 14.9965 6.32731 -23.5067 -3.67067 14.96 -2.76622 24.6699 TIMING: 4715000 CPU: 12348.5, 0.00259499/step Wall: 12348.5, 0.00259499/step, 3.80959 hours remaining, 205.343750 MB of memory in use. ENERGY: 4715000 663.0794 1908.4787 1843.4909 101.4121 -213023.7507 18198.1379 0.0000 0.0000 34683.2937 -155625.8580 300.2559 -190309.1517 -155521.8125 299.5353 8.4178 40.6950 562081.1610 1.2198 1.1542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4715000 WRITING COORDINATES TO RESTART FILE AT STEP 4715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4716000 267.789 -118.947 162.836 -118.947 -181.925 14.8683 162.835 14.8705 51.3102 GPRESSURE: 4716000 267.708 -52.1106 191.413 -127.157 -88.3542 17.002 141.121 17.278 67.363 PRESSAVG: 4716000 -2.09302 4.37199 -10.1223 4.37203 8.41089 4.49949 -10.1223 4.49944 7.51392 GPRESSAVG: 4716000 -2.28967 4.17671 -10.1895 4.69453 8.39347 4.61623 -9.84461 4.15823 7.3625 TIMING: 4716000 CPU: 12351.2, 0.00268874/step Wall: 12351.2, 0.00268874/step, 3.94647 hours remaining, 205.343750 MB of memory in use. ENERGY: 4716000 639.1545 1874.8145 1828.5679 105.3311 -212881.2009 18210.1471 0.0000 0.0000 34686.7619 -155536.4240 300.2860 -190223.1859 -155445.8372 299.4529 45.7248 82.2389 562440.0848 4.6106 4.4888 LDB: ============= START OF LOAD BALANCING ============== 12355.2 LDB: ============== END OF LOAD BALANCING =============== 12355.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12355.2 LDB: ============= START OF LOAD BALANCING ============== 12355.5 LDB: Largest compute 5785 load 0.028419 is 23.7% of average load 0.119700 LDB: Average compute 0.001360 is 1.1% of average load 0.119700 LDB: TIME 12355.5 LOAD: AVG 0.1197 MAX 0.170157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.074 MB LDB: TIME 12355.5 LOAD: AVG 0.1197 MAX 0.170157 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.098 MB LDB: TIME 12355.5 LOAD: AVG 0.1197 MAX 0.170157 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12355.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12355.5 PRESSURE: 4717000 105.605 77.5101 109.698 77.5103 79.9122 211.394 109.698 211.392 17.402 GPRESSURE: 4717000 134.413 63.5933 52.1641 47.2745 115.237 252.558 146.566 143.514 60.7732 PRESSAVG: 4717000 18.7803 -32.5596 12.5856 -32.5596 9.61335 2.1066 12.5855 2.10659 -26.608 GPRESSAVG: 4717000 19.1476 -32.2174 12.9464 -32.5273 9.11697 2.09667 12.2939 1.94583 -26.393 TIMING: 4717000 CPU: 12353.8, 0.00261658/step Wall: 12353.8, 0.00261658/step, 3.83983 hours remaining, 205.914062 MB of memory in use. ENERGY: 4717000 653.7857 1883.4791 1842.2352 107.6390 -212481.3620 18201.9039 0.0000 0.0000 34608.3148 -155184.0042 299.6068 -189792.3190 -155089.6167 300.5043 67.6397 103.4747 563569.8278 0.5952 0.6238 PRESSURE: 4718000 -131.826 -134.635 -18.5859 -134.635 80.1769 39.6376 -18.5857 39.638 115.86 GPRESSURE: 4718000 -72.5399 -202.656 -63.3375 -116.556 109.962 6.56743 63.9235 73.7449 131.144 PRESSAVG: 4718000 -34.7601 -7.45916 12.5366 -7.45919 11.3007 -8.09965 12.5366 -8.09967 28.5161 GPRESSAVG: 4718000 -34.678 -7.46571 12.1098 -7.47501 11.2996 -8.28051 12.8516 -8.30059 28.5185 TIMING: 4718000 CPU: 12356.4, 0.00259283/step Wall: 12356.4, 0.00259283/step, 3.80426 hours remaining, 206.117188 MB of memory in use. ENERGY: 4718000 644.0398 1877.5074 1805.1015 108.5418 -212408.7515 17976.5399 0.0000 0.0000 34562.5266 -155434.4944 299.2104 -189997.0210 -155338.7224 300.5556 21.4038 56.1887 561084.2752 1.6856 1.7134 PRESSURE: 4719000 -26.8022 -5.14484 25.1264 -5.1452 -272.12 -189.458 25.1269 -189.457 -474.131 GPRESSURE: 4719000 -27.5507 -25.3428 114.755 -9.34477 -189.96 -237.904 -6.43155 -160.137 -464.672 PRESSAVG: 4719000 2.61695 -10.9717 0.354176 -10.9717 -19.5005 11.1791 0.354186 11.1791 18.2386 GPRESSAVG: 4719000 2.57791 -11.3784 -0.00929983 -10.8425 -19.2085 11.1617 0.267259 11.5825 18.1051 TIMING: 4719000 CPU: 12359, 0.00259376/step Wall: 12359, 0.00259376/step, 3.8049 hours remaining, 206.117188 MB of memory in use. ENERGY: 4719000 636.4639 1897.5976 1827.8883 109.9128 -212592.9130 17753.4092 0.0000 0.0000 34893.7015 -155473.9397 302.0775 -190367.6412 -155375.5424 299.3582 -257.6845 -227.3941 565057.7286 0.4517 0.4915 PRESSURE: 4720000 -144.585 50.1544 169.283 50.1538 -166.538 -173.186 169.284 -173.187 -213.192 GPRESSURE: 4720000 -142.222 16.7883 132.539 61.5882 -139.611 -168.109 196.522 -191.16 -147.93 PRESSAVG: 4720000 2.53783 1.66281 6.53461 1.66282 5.02011 -6.15448 6.53462 -6.15456 6.51668 GPRESSAVG: 4720000 2.68949 1.73897 6.92763 1.93395 4.86616 -5.61182 6.29843 -6.44459 6.69511 TIMING: 4720000 CPU: 12361.6, 0.00260795/step Wall: 12361.6, 0.00260795/step, 3.82499 hours remaining, 206.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4720000 598.6050 1857.9390 1829.0366 105.4060 -212744.4680 17984.6573 0.0000 0.0000 34659.5621 -155709.2619 300.0505 -190368.8240 -155611.6216 299.6630 -174.7717 -143.2543 563605.4724 4.6915 4.7503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4720000 WRITING COORDINATES TO RESTART FILE AT STEP 4720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12367.4 LDB: ============== END OF LOAD BALANCING =============== 12367.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12367.4 LDB: ============= START OF LOAD BALANCING ============== 12367.6 LDB: Largest compute 5785 load 0.026412 is 22.1% of average load 0.119619 LDB: Average compute 0.001354 is 1.1% of average load 0.119619 LDB: TIME 12367.6 LOAD: AVG 0.119619 MAX 0.173722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.32 MB LDB: TIME 12367.6 LOAD: AVG 0.119619 MAX 0.173722 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: TIME 12367.6 LOAD: AVG 0.119619 MAX 0.173722 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: ============== END OF LOAD BALANCING =============== 12367.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12367.6 PRESSURE: 4721000 -231.695 -176.011 278.288 -176.01 9.33077 -53.9905 278.289 -53.9894 -72.8387 GPRESSURE: 4721000 -252.667 -187.756 275.771 -178.583 124.103 -107.562 273.792 -125.332 -67.8617 PRESSAVG: 4721000 33.7347 3.79503 46.8942 3.79502 -23.0769 -16.6944 46.8942 -16.6944 -8.01288 GPRESSAVG: 4721000 33.4874 3.82675 47.1049 3.45683 -22.8446 -17.0888 47.1275 -16.5446 -7.97382 TIMING: 4721000 CPU: 12366, 0.00434989/step Wall: 12366, 0.00434989/step, 6.37863 hours remaining, 207.140625 MB of memory in use. ENERGY: 4721000 605.3776 1829.7054 1839.7145 95.4230 -213157.8975 18149.6680 0.0000 0.0000 34719.8749 -155918.1341 300.5726 -190638.0090 -155820.0363 299.3123 -98.4011 -65.4753 562057.8569 0.8816 0.8897 PRESSURE: 4722000 -140.303 61.2836 29.0315 61.2843 194.477 72.2635 29.0308 72.263 108.845 GPRESSURE: 4722000 -117.706 33.5745 34.195 107.402 234.128 95.0647 43.387 25.2417 156.97 PRESSAVG: 4722000 -21.9368 23.8587 -8.19642 23.8587 36.4034 46.2226 -8.19644 46.2226 -8.11409 GPRESSAVG: 4722000 -21.8554 23.5951 -8.1528 23.7851 36.4 46.0773 -8.011 46.2458 -8.02599 TIMING: 4722000 CPU: 12368.5, 0.00259615/step Wall: 12368.5, 0.00259615/step, 3.80625 hours remaining, 207.343750 MB of memory in use. ENERGY: 4722000 616.4692 1880.1677 1816.9714 87.4926 -213579.7904 18258.4542 0.0000 0.0000 34632.5875 -156287.6479 299.8170 -190920.2354 -156193.0684 298.5747 54.3398 91.1307 560705.4668 2.1175 2.1729 PRESSURE: 4723000 169.202 -16.141 64.8974 -16.1418 181.06 76.0864 64.8978 76.0865 -57.5472 GPRESSURE: 4723000 197.936 -4.18797 98.7521 26.6632 207.619 86.5274 -2.18164 44.748 -6.42069 PRESSAVG: 4723000 17.7348 42.3919 -6.76035 42.3919 -1.39424 5.40021 -6.76035 5.40021 -23.4752 GPRESSAVG: 4723000 17.6364 42.3962 -6.64519 42.6728 -1.47647 5.47004 -7.01578 5.65218 -23.5956 TIMING: 4723000 CPU: 12371.1, 0.00259686/step Wall: 12371.1, 0.00259686/step, 3.80657 hours remaining, 207.343750 MB of memory in use. ENERGY: 4723000 626.1195 1912.5864 1838.7607 100.3796 -213139.8769 18340.8035 0.0000 0.0000 34249.9150 -156071.3123 296.5041 -190321.2273 -155984.6009 298.0391 97.5717 133.0445 561782.8334 -2.3782 -2.4785 PRESSURE: 4724000 233.4 26.7941 173.369 26.7941 -44.1907 -1.35901 173.369 -1.35913 -115.533 GPRESSURE: 4724000 234.886 67.5631 185.825 -11.3472 -21.9972 -41.625 182.803 23.0231 -38.661 PRESSAVG: 4724000 4.07205 13.2645 -2.03506 13.2645 -3.44334 -8.55885 -2.03509 -8.55881 -4.59045 GPRESSAVG: 4724000 3.97815 13.5494 -2.20418 13.0938 -3.33524 -8.24158 -1.7305 -9.14983 -4.63384 TIMING: 4724000 CPU: 12373.7, 0.00259361/step Wall: 12373.7, 0.00259361/step, 3.80107 hours remaining, 207.343750 MB of memory in use. ENERGY: 4724000 615.0760 1918.9963 1841.3262 111.5413 -213420.7727 18372.7838 0.0000 0.0000 34533.9022 -156027.1467 298.9626 -190561.0490 -155930.2902 298.1211 24.5590 58.0760 561574.2585 -1.3206 -1.3303 LDB: ============= START OF LOAD BALANCING ============== 12377.8 LDB: ============== END OF LOAD BALANCING =============== 12377.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12377.8 LDB: ============= START OF LOAD BALANCING ============== 12378 LDB: Largest compute 5785 load 0.026588 is 22.2% of average load 0.119709 LDB: Average compute 0.001354 is 1.1% of average load 0.119709 LDB: TIME 12378 LOAD: AVG 0.119709 MAX 0.177241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.02 MB LDB: TIME 12378 LOAD: AVG 0.119709 MAX 0.177241 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.152 MB LDB: TIME 12378 LOAD: AVG 0.119709 MAX 0.177241 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12378 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12378 PRESSURE: 4725000 108.165 100.075 2.91065 100.076 128.182 -83.0089 2.91091 -83.0082 225.358 GPRESSURE: 4725000 166.296 90.8619 61.4824 130.434 158.422 -55.3567 -80.406 -92.2933 227.244 PRESSAVG: 4725000 -3.09075 2.4461 22.0207 2.4461 12.8262 -6.03064 22.0207 -6.03064 -17.495 GPRESSAVG: 4725000 -3.08231 2.45595 22.1831 2.09686 13.0243 -6.30883 22.1414 -6.02081 -17.712 TIMING: 4725000 CPU: 12376.3, 0.00260997/step Wall: 12376.3, 0.00260997/step, 3.82433 hours remaining, 205.019531 MB of memory in use. ENERGY: 4725000 647.9886 1923.2062 1855.5266 112.3729 -212858.4543 18110.8653 0.0000 0.0000 34506.0667 -155702.4280 298.7217 -190208.4947 -155606.9488 299.2708 153.9017 183.9873 560415.7972 -2.5865 -2.5900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4725000 WRITING COORDINATES TO RESTART FILE AT STEP 4725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4726000 40.3937 71.7035 151.505 71.7045 -298.388 1.64388 151.504 1.64274 -85.9258 GPRESSURE: 4726000 92.5595 125.516 102.37 101.993 -263.903 -1.53137 171.51 41.4503 -82.4387 PRESSAVG: 4726000 15.2088 14.7716 29.1033 14.7716 -17.2878 2.72252 29.1033 2.72257 17.5231 GPRESSAVG: 4726000 15.2952 15.0068 28.9607 14.853 -17.3949 2.78002 28.8926 2.7809 17.544 TIMING: 4726000 CPU: 12379, 0.0026104/step Wall: 12379, 0.0026104/step, 3.82424 hours remaining, 205.222656 MB of memory in use. ENERGY: 4726000 620.6305 1959.2745 1836.1618 95.9978 -212699.0263 17950.6989 0.0000 0.0000 34629.7325 -155606.5304 299.7923 -190236.2629 -155507.1058 299.0599 -114.6401 -84.5942 563503.1551 5.1480 5.1481 PRESSURE: 4727000 -38.0905 95.8102 -85.0657 95.8111 -86.6934 -97.0268 -85.0655 -97.0261 -21.6783 GPRESSURE: 4727000 35.5147 67.6273 5.79504 77.999 -102.337 29.7386 -176.372 -178.473 20.0868 PRESSAVG: 4727000 -7.16087 26.8548 4.09042 26.8549 20.0956 10.3367 4.09041 10.3367 -11.421 GPRESSAVG: 4727000 -6.97369 26.4232 4.55772 27.246 20.1032 10.1077 3.97378 10.4753 -11.6267 TIMING: 4727000 CPU: 12381.6, 0.00259541/step Wall: 12381.6, 0.00259541/step, 3.80156 hours remaining, 205.222656 MB of memory in use. ENERGY: 4727000 600.9796 1893.2233 1820.8566 98.1897 -212854.3743 18123.5910 0.0000 0.0000 34405.9311 -155911.6030 297.8548 -190317.5340 -155810.4023 299.3949 -48.8207 -15.5783 562018.8846 0.5046 0.5010 PRESSURE: 4728000 104.828 -13.2421 -25.2108 -13.2402 -347.731 -129.585 -25.2113 -129.584 -129.12 GPRESSURE: 4728000 117.165 -2.57735 36.1052 33.1408 -283.265 -84.7789 -12.0842 -104.053 -112.262 PRESSAVG: 4728000 1.42275 32.886 42.42 32.886 40.6513 17.3671 42.4199 17.3672 -28.8547 GPRESSAVG: 4728000 1.31828 32.9623 41.544 32.9431 40.6658 17.081 42.6521 17.8979 -28.6204 TIMING: 4728000 CPU: 12384.1, 0.00258961/step Wall: 12384.1, 0.00258961/step, 3.79234 hours remaining, 205.222656 MB of memory in use. ENERGY: 4728000 629.4504 1881.1383 1840.6538 105.4230 -212542.8255 17851.3332 0.0000 0.0000 34403.0561 -155831.7708 297.8299 -190234.8269 -155735.5589 298.6282 -124.0077 -92.7873 563570.5672 4.4065 4.4545 LDB: ============= START OF LOAD BALANCING ============== 12388.2 LDB: ============== END OF LOAD BALANCING =============== 12388.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12388.2 LDB: ============= START OF LOAD BALANCING ============== 12388.4 LDB: Largest compute 5785 load 0.028009 is 23.4% of average load 0.119557 LDB: Average compute 0.001361 is 1.1% of average load 0.119557 LDB: TIME 12388.4 LOAD: AVG 0.119557 MAX 0.173107 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.562 MB LDB: TIME 12388.4 LOAD: AVG 0.119557 MAX 0.173107 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.562 MB LDB: TIME 12388.4 LOAD: AVG 0.119557 MAX 0.173107 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.562 MB LDB: ============== END OF LOAD BALANCING =============== 12388.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12388.4 PRESSURE: 4729000 -256.244 216.745 9.94294 216.746 -124.298 -4.4873 9.94169 -4.4852 -93.0621 GPRESSURE: 4729000 -248.077 168.739 88.4038 176.242 -128.02 -61.861 -43.1928 53.1221 6.7761 PRESSAVG: 4729000 -13.0698 -15.9628 -8.10048 -15.9628 21.8181 -14.8586 -8.10049 -14.8586 -1.92856 GPRESSAVG: 4729000 -12.963 -15.9494 -8.06698 -16.2403 21.7698 -14.4155 -7.82204 -15.5733 -2.02599 TIMING: 4729000 CPU: 12386.8, 0.00261597/step Wall: 12386.8, 0.00261597/step, 3.83022 hours remaining, 206.503906 MB of memory in use. ENERGY: 4729000 639.7442 1900.6205 1836.8194 118.0053 -212877.8726 18038.1199 0.0000 0.0000 34506.1697 -155838.3937 298.7226 -190344.5634 -155746.4828 299.3879 -157.8678 -123.1072 561818.8034 2.2733 2.2603 PRESSURE: 4730000 110.399 -246.411 22.942 -246.412 155.76 127.442 22.9409 127.439 334.021 GPRESSURE: 4730000 181.583 -219.167 20.6381 -256.626 210.352 9.84193 45.8791 139.603 303.48 PRESSAVG: 4730000 -2.43071 24.7805 2.72967 24.7805 30.5875 -24.4716 2.72967 -24.4716 -7.8787 GPRESSAVG: 4730000 -2.47721 24.717 2.40907 24.8711 30.4553 -25.0834 2.35416 -24.5405 -7.9453 TIMING: 4730000 CPU: 12389.4, 0.00260404/step Wall: 12389.4, 0.00260404/step, 3.81202 hours remaining, 206.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4730000 656.6245 1891.2741 1820.9176 93.5892 -213233.3947 18467.6144 0.0000 0.0000 34320.9002 -155982.4747 297.1187 -190303.3748 -155885.9969 298.5463 200.0597 231.8050 560165.0082 6.7594 6.6776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4730000 WRITING COORDINATES TO RESTART FILE AT STEP 4730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4731000 -101.815 57.9783 -90.7277 57.9789 228.578 42.8397 -90.7287 42.8402 167.331 GPRESSURE: 4731000 -50.4037 20.9465 -10.6258 42.9995 245.909 84.3383 -149.593 35.3613 203.336 PRESSAVG: 4731000 -29.5149 32.3594 16.7598 32.3594 -2.11939 -11.62 16.7598 -11.6201 10.5487 GPRESSAVG: 4731000 -29.6719 32.3517 16.9251 32.6329 -2.13011 -11.0579 17.2263 -11.496 10.7517 TIMING: 4731000 CPU: 12392.1, 0.00270748/step Wall: 12392.1, 0.00270748/step, 3.96269 hours remaining, 206.503906 MB of memory in use. ENERGY: 4731000 642.4735 1841.7032 1807.4680 83.7181 -213238.9702 18480.8319 0.0000 0.0000 34410.9941 -155971.7815 297.8986 -190382.7755 -155874.1624 298.4528 98.0311 132.9471 562285.6004 -7.0285 -7.0167 PRESSURE: 4732000 -163.745 43.7008 -13.5176 43.7008 -289.395 37.812 -13.518 37.8115 -74.8176 GPRESSURE: 4732000 -93.4133 -14.7955 0.440649 115.398 -252.242 21.6847 -42.0619 -51.0972 -60.4715 PRESSAVG: 4732000 -5.68586 24.311 -11.4164 24.311 -1.63792 6.96845 -11.4165 6.96848 22.2297 GPRESSAVG: 4732000 -5.63893 24.3849 -11.026 24.2084 -1.13302 6.50193 -12.1622 6.81941 21.6445 TIMING: 4732000 CPU: 12394.7, 0.00259587/step Wall: 12394.7, 0.00259587/step, 3.79862 hours remaining, 206.503906 MB of memory in use. ENERGY: 4732000 629.4542 1907.2450 1840.2322 105.1001 -213271.9012 18070.6760 0.0000 0.0000 34495.3830 -156223.8108 298.6292 -190719.1938 -156136.2671 298.1158 -175.9857 -135.3756 560864.9957 4.9686 4.9575 LDB: ============= START OF LOAD BALANCING ============== 12398.7 LDB: ============== END OF LOAD BALANCING =============== 12398.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12398.7 LDB: ============= START OF LOAD BALANCING ============== 12399 LDB: Largest compute 5785 load 0.028049 is 23.5% of average load 0.119590 LDB: Average compute 0.001362 is 1.1% of average load 0.119590 LDB: TIME 12399 LOAD: AVG 0.11959 MAX 0.169689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.02 MB LDB: TIME 12399 LOAD: AVG 0.11959 MAX 0.169689 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: TIME 12399 LOAD: AVG 0.11959 MAX 0.169689 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: ============== END OF LOAD BALANCING =============== 12399 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12399 PRESSURE: 4733000 -83.5404 -112.019 99.513 -112.019 -358.378 183.968 99.5125 183.969 -222.584 GPRESSURE: 4733000 -106.223 -67.2547 11.0658 -62.282 -291.834 165.82 87.5761 101.907 -165.207 PRESSAVG: 4733000 3.23749 -0.795063 13.3718 -0.795051 -24.2327 16.6409 13.3718 16.6409 27.3349 GPRESSAVG: 4733000 3.20723 -0.933357 13.2248 -0.807504 -24.6254 17.0912 13.6768 16.8752 27.8347 TIMING: 4733000 CPU: 12397.3, 0.00261266/step Wall: 12397.3, 0.00261266/step, 3.82246 hours remaining, 206.765625 MB of memory in use. ENERGY: 4733000 614.7719 1853.7542 1833.9492 109.1251 -212667.9275 17852.7157 0.0000 0.0000 34401.4824 -156002.1290 297.8163 -190403.6113 -155919.1179 297.8726 -221.5005 -187.7546 561922.9689 2.1132 2.1388 PRESSURE: 4734000 -235.896 -30.4983 -83.975 -30.4989 -179.634 121.764 -83.9756 121.764 41.2314 GPRESSURE: 4734000 -159.972 -40.1401 -98.0663 -26.1188 -92.4725 128.555 -11.3769 136.964 -9.99973 PRESSAVG: 4734000 18.505 15.6823 22.5425 15.6823 -15.1864 -2.69725 22.5425 -2.69723 3.24641 GPRESSAVG: 4734000 18.5707 16.0814 22.6753 15.4513 -14.9776 -2.8292 22.5194 -2.71307 2.91769 TIMING: 4734000 CPU: 12399.9, 0.00260888/step Wall: 12399.9, 0.00260888/step, 3.81622 hours remaining, 206.765625 MB of memory in use. ENERGY: 4734000 632.3359 1874.4889 1846.4691 115.0519 -212149.3337 17660.2208 0.0000 0.0000 34459.5059 -155561.2612 298.3186 -190020.7670 -155465.5177 298.6891 -124.7662 -87.4816 562057.8817 2.1883 2.1703 PRESSURE: 4735000 162.904 9.96997 -179.054 9.96992 -43.4177 -122.923 -179.055 -122.925 -101.891 GPRESSURE: 4735000 227.778 34.9807 -219.033 -17.1178 -1.59589 -94.1544 -19.4919 -77.5904 -112.983 PRESSAVG: 4735000 12.3022 17.4067 18.6441 17.4067 -31.7697 -2.13554 18.6441 -2.13549 12.9118 GPRESSAVG: 4735000 12.1388 17.1796 18.5524 17.3892 -31.8887 -2.36025 18.7489 -2.51137 13.2486 TIMING: 4735000 CPU: 12402.5, 0.00260314/step Wall: 12402.5, 0.00260314/step, 3.8071 hours remaining, 206.765625 MB of memory in use. ENERGY: 4735000 602.6906 1877.9207 1838.2583 104.9744 -212648.7159 18002.9890 0.0000 0.0000 34354.3739 -155867.5091 297.4085 -190221.8830 -155775.7767 299.1002 5.8651 37.7330 562929.7560 -2.1852 -2.1671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4735000 WRITING COORDINATES TO RESTART FILE AT STEP 4735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4736000 -192.314 -72.9052 -25.2958 -72.9047 -36.622 92.6005 -25.2947 92.6016 9.1029 GPRESSURE: 4736000 -84.9751 -19.816 -56.4119 -43.8735 -19.952 76.2658 -57.647 49.2846 -8.59024 PRESSAVG: 4736000 16.0295 5.95737 -16.3627 5.9574 38.5784 16.6127 -16.3627 16.6127 -60.5022 GPRESSAVG: 4736000 16.2374 6.19137 -16.6301 6.26408 38.5831 16.753 -16.1554 16.6779 -60.7111 TIMING: 4736000 CPU: 12405.6, 0.00308811/step Wall: 12405.6, 0.00308811/step, 4.5155 hours remaining, 206.765625 MB of memory in use. ENERGY: 4736000 675.0295 1921.5595 1847.4562 108.6513 -212604.2994 18043.6888 0.0000 0.0000 34572.2322 -155435.6819 299.2945 -190007.9141 -155345.9250 299.0347 -73.2776 -37.8391 561487.0427 -1.9648 -1.9635 LDB: ============= START OF LOAD BALANCING ============== 12409.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12409.6 LDB: =============== DONE WITH MIGRATION ================ 12409.6 LDB: ============= START OF LOAD BALANCING ============== 12409.9 LDB: Largest compute 5785 load 0.030091 is 25.1% of average load 0.119647 LDB: Average compute 0.001358 is 1.1% of average load 0.119647 LDB: TIME 12409.9 LOAD: AVG 0.119647 MAX 0.168955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.277 MB LDB: TIME 12409.9 LOAD: AVG 0.119647 MAX 0.168955 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.426 MB LDB: TIME 12409.9 LOAD: AVG 0.119647 MAX 0.168955 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.426 MB LDB: ============== END OF LOAD BALANCING =============== 12409.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12409.9 PRESSURE: 4737000 21.5493 -67.8554 -63.6867 -67.8552 -59.7537 74.3195 -63.6867 74.3201 -107.549 GPRESSURE: 4737000 19.417 -93.3342 63.3149 -79.5466 46.9796 49.649 -130.265 144.451 -104.741 PRESSAVG: 4737000 19.8678 -19.8604 -14.8726 -19.8604 -19.5055 25.8702 -14.8726 25.8702 4.63356 GPRESSAVG: 4737000 19.7484 -19.4541 -14.472 -20.655 -19.1855 26.2038 -15.0349 26.0503 4.65057 TIMING: 4737000 CPU: 12408.2, 0.00261353/step Wall: 12408.2, 0.00261353/step, 3.82083 hours remaining, 205.480469 MB of memory in use. ENERGY: 4737000 660.3256 1857.3297 1818.8922 105.6252 -213275.2175 18314.9593 0.0000 0.0000 34603.8500 -155914.2355 299.5682 -190518.0855 -155822.7926 299.9396 -48.5846 -12.7816 561495.8341 1.6653 1.7378 PRESSURE: 4738000 -87.973 48.918 123.365 48.9181 -168.048 34.9103 123.365 34.9102 -118.679 GPRESSURE: 4738000 -84.8082 37.066 96.0393 -29.7262 -146.177 56.6134 124.704 28.9414 -35.9174 PRESSAVG: 4738000 14.1573 -9.95253 -17.2355 -9.95255 6.64825 13.9491 -17.2355 13.9491 -37.9856 GPRESSAVG: 4738000 14.0656 -10.1399 -17.129 -9.32056 6.51604 13.6424 -17.2519 13.7297 -38.0053 TIMING: 4738000 CPU: 12410.8, 0.00259375/step Wall: 12410.8, 0.00259375/step, 3.7912 hours remaining, 205.683594 MB of memory in use. ENERGY: 4738000 631.3813 1858.0084 1805.3647 92.1286 -212801.0802 18129.8981 0.0000 0.0000 34576.5575 -155707.7416 299.3319 -190284.2991 -155613.4523 299.3258 -124.8999 -88.9676 563697.5525 -5.7267 -5.8079 PRESSURE: 4739000 -174.091 247.577 -267.472 247.577 -99.6692 -70.5272 -267.471 -70.5276 -138.136 GPRESSURE: 4739000 -122.903 165.362 -240.129 158.016 -88.7984 -121.386 -262.908 -27.9977 -95.527 PRESSAVG: 4739000 -12.907 9.16442 -15.1945 9.16439 8.15599 0.218437 -15.1946 0.218452 1.78229 GPRESSAVG: 4739000 -12.5486 9.32272 -15.8165 8.82839 7.89539 0.0195079 -15.0735 0.474763 1.7137 TIMING: 4739000 CPU: 12413.4, 0.0025992/step Wall: 12413.4, 0.0025992/step, 3.79844 hours remaining, 205.683594 MB of memory in use. ENERGY: 4739000 645.2822 1852.3910 1835.4713 97.8775 -212665.7423 18076.6747 0.0000 0.0000 34585.9160 -155572.1296 299.4129 -190158.0457 -155468.4752 299.3342 -137.2988 -102.4094 563194.4987 -0.9896 -0.9798 PRESSURE: 4740000 -142.045 -50.2693 54.6085 -50.2694 -195.988 -47.4146 54.6089 -47.4135 -63.8328 GPRESSURE: 4740000 -123.623 -65.493 37.2657 -170.73 -128.691 -36.2051 91.612 117.702 -47.3721 PRESSAVG: 4740000 -15.5881 -24.7228 -3.73326 -24.7228 17.9852 9.22479 -3.73327 9.22477 6.71495 GPRESSAVG: 4740000 -16.0998 -24.5668 -3.2029 -24.8905 18.3145 9.87215 -3.97898 9.02857 6.8154 TIMING: 4740000 CPU: 12416, 0.00260744/step Wall: 12416, 0.00260744/step, 3.80976 hours remaining, 205.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4740000 638.5649 1881.2389 1867.9198 100.9180 -212867.3095 18150.1611 0.0000 0.0000 34695.2552 -155533.2516 300.3595 -190228.5068 -155434.4020 299.5208 -133.9550 -99.8951 563632.7081 3.0374 3.0100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4740000 WRITING COORDINATES TO RESTART FILE AT STEP 4740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12420 LDB: ============== END OF LOAD BALANCING =============== 12420 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12420 LDB: ============= START OF LOAD BALANCING ============== 12420.3 LDB: Largest compute 5785 load 0.028867 is 24.1% of average load 0.119630 LDB: Average compute 0.001366 is 1.1% of average load 0.119630 LDB: TIME 12420.3 LOAD: AVG 0.11963 MAX 0.172742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 12420.3 LOAD: AVG 0.11963 MAX 0.172742 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.508 MB LDB: TIME 12420.3 LOAD: AVG 0.11963 MAX 0.172742 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.508 MB LDB: ============== END OF LOAD BALANCING =============== 12420.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12420.3 PRESSURE: 4741000 237.089 41.713 -112.146 41.7138 142.196 115.455 -112.146 115.454 27.1247 GPRESSURE: 4741000 277.572 82.9157 -169.646 4.44603 118.226 52.248 -62.6675 135.185 111.829 PRESSAVG: 4741000 7.46552 -5.68032 -9.24661 -5.68031 23.3465 10.458 -9.24661 10.458 -27.41 GPRESSAVG: 4741000 7.31574 -5.92728 -9.73682 -4.96609 23.4681 9.98737 -9.20012 10.6043 -27.1189 TIMING: 4741000 CPU: 12418.6, 0.0026326/step Wall: 12418.6, 0.0026326/step, 3.84579 hours remaining, 206.503906 MB of memory in use. ENERGY: 4741000 627.2469 1938.7795 1810.0829 99.4446 -212835.5227 18413.3789 0.0000 0.0000 34673.5842 -155273.0057 300.1719 -189946.5899 -155185.8315 299.7337 135.4699 169.2093 563573.1614 1.1340 1.2216 PRESSURE: 4742000 -43.1287 54.7957 -116.126 54.7957 22.1334 192.661 -116.126 192.662 -297.563 GPRESSURE: 4742000 -10.1127 40.0868 -131.025 87.0543 56.3166 197.602 -135.704 124.987 -261.666 PRESSAVG: 4742000 -10.309 -7.04258 13.8381 -7.04256 38.7571 22.3857 13.8381 22.3857 -32.816 GPRESSAVG: 4742000 -10.0926 -7.42577 13.9623 -6.90355 38.5957 22.8458 13.6537 21.6302 -32.8502 TIMING: 4742000 CPU: 12421.2, 0.00259235/step Wall: 12421.2, 0.00259235/step, 3.78627 hours remaining, 206.707031 MB of memory in use. ENERGY: 4742000 607.7980 1826.0595 1856.2676 110.2713 -212601.7702 18021.0969 0.0000 0.0000 34622.2045 -155558.0724 299.7271 -190180.2769 -155460.7554 299.3543 -106.1862 -71.8209 564139.4622 -1.4560 -1.4491 PRESSURE: 4743000 9.45431 101.688 136.864 101.688 -4.44071 36.6805 136.864 36.6808 33.8287 GPRESSURE: 4743000 24.1775 104.869 144.643 62.8226 49.1747 -107.668 80.7496 154.188 70.1371 PRESSAVG: 4743000 8.24437 -11.7823 -26.4529 -11.7824 5.18933 49.9342 -26.4529 49.9342 -22.698 GPRESSAVG: 4743000 8.32278 -11.6515 -26.5992 -12.0534 5.22297 49.5589 -26.5515 50.3018 -22.864 TIMING: 4743000 CPU: 12423.8, 0.00259423/step Wall: 12423.8, 0.00259423/step, 3.78829 hours remaining, 206.910156 MB of memory in use. ENERGY: 4743000 674.6667 1858.7885 1831.4740 109.2915 -212953.2793 18299.9149 0.0000 0.0000 34374.9702 -155804.1735 297.5868 -190179.1437 -155717.7700 299.0678 12.9474 47.8298 561880.2366 -3.0881 -3.1061 PRESSURE: 4744000 57.742 -29.6155 187.059 -29.6168 303.884 -96.3233 187.059 -96.3235 -36.1125 GPRESSURE: 4744000 49.7255 -64.7542 139.998 -28.7093 335.468 -98.2017 206.555 -93.9182 34.5741 PRESSAVG: 4744000 11.5282 -6.779 2.50419 -6.77901 4.5683 30.8223 2.5042 30.8223 8.72011 GPRESSAVG: 4744000 11.4098 -6.80885 2.73232 -6.82278 4.52763 30.8569 2.43853 31.0089 8.80826 TIMING: 4744000 CPU: 12426.4, 0.00260083/step Wall: 12426.4, 0.00260083/step, 3.79722 hours remaining, 206.910156 MB of memory in use. ENERGY: 4744000 625.4896 1885.7789 1854.9789 112.4316 -212794.5207 18211.4294 0.0000 0.0000 34614.4540 -155489.9583 299.6600 -190104.4123 -155402.7746 299.4793 108.5046 139.9226 561129.3875 8.2722 8.2486 LDB: ============= START OF LOAD BALANCING ============== 12430.4 LDB: ============== END OF LOAD BALANCING =============== 12430.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12430.4 LDB: ============= START OF LOAD BALANCING ============== 12430.7 LDB: Largest compute 5785 load 0.027878 is 23.3% of average load 0.119687 LDB: Average compute 0.001364 is 1.1% of average load 0.119687 LDB: TIME 12430.7 LOAD: AVG 0.119687 MAX 0.17415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.281 MB LDB: TIME 12430.7 LOAD: AVG 0.119687 MAX 0.17415 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.281 MB LDB: TIME 12430.7 LOAD: AVG 0.119687 MAX 0.17415 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.281 MB LDB: ============== END OF LOAD BALANCING =============== 12430.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12430.7 PRESSURE: 4745000 -25.3145 -114.057 124.114 -114.057 -74.7185 161.718 124.114 161.719 -124.349 GPRESSURE: 4745000 46.6913 -184.734 66.4973 -75.6824 -63.912 97.298 127.571 71.951 -113.091 PRESSAVG: 4745000 -37.4721 20.6268 2.52887 20.6268 36.8422 -48.3951 2.52887 -48.395 12.0497 GPRESSAVG: 4745000 -37.1533 20.4771 2.07646 20.7492 36.6196 -48.4241 2.67315 -48.5167 11.8646 TIMING: 4745000 CPU: 12429, 0.00260865/step Wall: 12429, 0.00260865/step, 3.80791 hours remaining, 204.769531 MB of memory in use. ENERGY: 4745000 640.2584 1895.4181 1831.6975 108.1453 -212344.5262 17874.7908 0.0000 0.0000 34407.9776 -155586.2385 297.8725 -189994.2161 -155497.6872 299.4392 -74.7942 -43.4374 561784.7079 3.8066 3.7770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4745000 WRITING COORDINATES TO RESTART FILE AT STEP 4745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4746000 25.624 -70.9644 -69.9507 -70.9645 112.052 -31.1933 -69.9514 -31.1941 153.04 GPRESSURE: 4746000 7.27354 -50.5516 -82.2957 -97.0785 166.249 -51.7065 -18.8054 -5.14417 220.992 PRESSAVG: 4746000 8.40143 -12.892 42.3119 -12.892 2.73621 -28.4844 42.3119 -28.4844 24.2004 GPRESSAVG: 4746000 8.24283 -12.753 42.2559 -13.0393 2.75289 -28.176 42.3509 -28.7074 24.2588 TIMING: 4746000 CPU: 12431.7, 0.0026573/step Wall: 12431.7, 0.0026573/step, 3.87819 hours remaining, 204.808594 MB of memory in use. ENERGY: 4746000 621.8204 1885.9367 1860.0465 107.2115 -212788.9662 18125.1211 0.0000 0.0000 34711.3572 -155477.4729 300.4989 -190188.8301 -155377.6821 300.2085 96.9051 131.5048 560151.4113 11.7793 11.7515 PRESSURE: 4747000 -158.004 -82.2827 150.698 -82.2835 -391.462 -149.524 150.697 -149.523 -344.601 GPRESSURE: 4747000 -161.169 -75.3036 90.7336 -51.4719 -343.506 -170.427 188.91 -100.935 -289.543 PRESSAVG: 4747000 -15.5528 36.4563 41.6492 36.4563 -2.10773 -15.6868 41.6492 -15.6868 13.9628 GPRESSAVG: 4747000 -15.5683 36.437 41.2819 36.6586 -2.33715 -15.7451 42.0113 -15.4059 13.8556 TIMING: 4747000 CPU: 12434.3, 0.00258014/step Wall: 12434.3, 0.00258014/step, 3.76485 hours remaining, 204.808594 MB of memory in use. ENERGY: 4747000 639.6493 1929.3963 1856.3039 105.0618 -212648.4340 17828.8308 0.0000 0.0000 34680.1387 -155609.0532 300.2286 -190289.1919 -155513.3699 299.7038 -298.0223 -264.7394 564535.0248 -1.2326 -1.3500 PRESSURE: 4748000 -189.455 -71.2763 21.499 -71.2752 -167.577 3.01399 21.4989 3.01283 -80.9388 GPRESSURE: 4748000 -164.336 -72.7761 27.8063 -94.8155 -121.785 70.7468 -6.78513 10.9714 -56.4076 PRESSAVG: 4748000 10.2986 1.81588 16.4024 1.81591 -26.6661 3.81641 16.4025 3.81636 27.6377 GPRESSAVG: 4748000 10.0434 1.7811 16.857 1.69153 -26.7624 4.15055 16.3515 3.32271 27.5847 TIMING: 4748000 CPU: 12436.9, 0.00259174/step Wall: 12436.9, 0.00259174/step, 3.78105 hours remaining, 204.808594 MB of memory in use. ENERGY: 4748000 681.4252 1894.5761 1811.1446 106.5643 -212924.2141 18073.8812 0.0000 0.0000 34579.2721 -155777.3506 299.3554 -190356.6227 -155679.8535 299.2901 -145.9905 -114.1763 561956.3686 3.7567 3.6219 LDB: ============= START OF LOAD BALANCING ============== 12440.9 LDB: ============== END OF LOAD BALANCING =============== 12440.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12440.9 LDB: ============= START OF LOAD BALANCING ============== 12441.1 LDB: Largest compute 5785 load 0.028062 is 23.5% of average load 0.119660 LDB: Average compute 0.001367 is 1.1% of average load 0.119660 LDB: TIME 12441.1 LOAD: AVG 0.11966 MAX 0.17378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.219 MB LDB: TIME 12441.1 LOAD: AVG 0.11966 MAX 0.17378 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.223 MB LDB: TIME 12441.1 LOAD: AVG 0.11966 MAX 0.17378 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.223 MB LDB: ============== END OF LOAD BALANCING =============== 12441.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12441.1 PRESSURE: 4749000 -118.499 -33.1934 -11.1221 -33.1932 -87.1315 -131.989 -11.123 -131.988 -25.2721 GPRESSURE: 4749000 -104.343 -72.9343 37.4928 -21.141 -39.0524 -89.0736 -36.1861 -67.613 17.5718 PRESSAVG: 4749000 -3.11626 3.67736 -5.39805 3.67731 -3.96175 18.2202 -5.39807 18.2202 6.79859 GPRESSAVG: 4749000 -3.07889 3.97645 -5.36496 3.66312 -3.84867 17.6707 -5.59621 18.9239 6.80674 TIMING: 4749000 CPU: 12439.5, 0.00260018/step Wall: 12439.5, 0.00260018/step, 3.79265 hours remaining, 205.171875 MB of memory in use. ENERGY: 4749000 645.1268 1893.6270 1849.1983 107.0180 -212909.1126 18047.1119 0.0000 0.0000 34435.5326 -155931.4981 298.1111 -190367.0307 -155830.7106 299.0495 -76.9674 -41.9410 562008.2632 -0.0931 -0.0403 PRESSURE: 4750000 11.8576 -34.8115 36.6064 -34.811 123.024 107.376 36.6075 107.375 95.6374 GPRESSURE: 4750000 41.8448 -40.0959 -29.9224 27.9628 136.419 109.114 23.6381 107.487 149.484 PRESSAVG: 4750000 8.74921 34.4443 -6.87566 34.4442 -27.9929 13.7369 -6.87568 13.7369 18.0009 GPRESSAVG: 4750000 8.54877 34.3285 -7.34185 34.5907 -28.1906 13.8933 -6.80175 13.6059 18.1801 TIMING: 4750000 CPU: 12442.1, 0.00260236/step Wall: 12442.1, 0.00260236/step, 3.79511 hours remaining, 205.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4750000 620.1033 1879.1751 1859.0724 106.4998 -213150.7438 18268.3109 0.0000 0.0000 34630.9835 -155786.5987 299.8031 -190417.5823 -155695.9066 298.5459 76.8398 109.2495 560906.0137 -0.4142 -0.4872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4750000 WRITING COORDINATES TO RESTART FILE AT STEP 4750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4751000 31.7703 43.6526 107.149 43.6541 -275.264 20.5711 107.149 20.5708 -288.292 GPRESSURE: 4751000 11.6007 87.2025 128.959 1.75871 -207.113 -28.8458 110.13 55.099 -237.498 PRESSAVG: 4751000 -15.7584 -7.07869 21.1041 -7.07867 -24.6909 7.37544 21.1041 7.37544 42.244 GPRESSAVG: 4751000 -15.7544 -6.57939 21.8308 -7.35768 -24.7138 7.559 20.8738 7.03843 42.1014 TIMING: 4751000 CPU: 12444.9, 0.00286933/step Wall: 12444.9, 0.00286933/step, 4.18365 hours remaining, 205.296875 MB of memory in use. ENERGY: 4751000 631.5489 1863.4868 1852.9898 111.6928 -213058.5435 18099.2008 0.0000 0.0000 34584.4698 -155915.1546 299.4004 -190499.6244 -155814.9873 298.9817 -177.2619 -144.3365 561925.5999 0.5983 0.5444 PRESSURE: 4752000 276.92 143.39 -91.6822 143.39 -66.4906 -63.0033 -91.6825 -63.0034 -87.2493 GPRESSURE: 4752000 299.347 119 -27.6282 94.0055 -77.4878 -78.2474 -175.794 -61.7012 5.61689 PRESSAVG: 4752000 45.2965 21.2841 3.92773 21.2841 18.6239 32.0354 3.92771 32.0354 -64.2838 GPRESSAVG: 4752000 45.2403 21.1619 3.56144 20.8899 18.5715 31.6591 3.95987 32.0154 -64.3517 TIMING: 4752000 CPU: 12447.5, 0.00259422/step Wall: 12447.5, 0.00259422/step, 3.78179 hours remaining, 205.296875 MB of memory in use. ENERGY: 4752000 626.8369 1887.5883 1829.1172 109.5914 -213043.3129 18317.0811 0.0000 0.0000 34412.3213 -155860.7767 297.9101 -190273.0980 -155765.3584 298.3019 41.0600 75.8254 562556.7267 -0.1211 -0.1800 LDB: ============= START OF LOAD BALANCING ============== 12451.5 LDB: ============== END OF LOAD BALANCING =============== 12451.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12451.6 LDB: ============= START OF LOAD BALANCING ============== 12451.8 LDB: Largest compute 5785 load 0.028707 is 24.0% of average load 0.119643 LDB: Average compute 0.001364 is 1.1% of average load 0.119643 LDB: TIME 12451.8 LOAD: AVG 0.119643 MAX 0.17343 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.578 MB LDB: TIME 12451.8 LOAD: AVG 0.119643 MAX 0.17343 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.781 MB LDB: TIME 12451.8 LOAD: AVG 0.119643 MAX 0.17343 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.781 MB LDB: ============== END OF LOAD BALANCING =============== 12451.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12451.8 PRESSURE: 4753000 -1.45884 -76.9089 105.092 -76.908 -77.8441 -1.29534 105.093 -1.29529 -30.5704 GPRESSURE: 4753000 37.7053 -59.4449 43.0988 -101.991 -41.1275 -32.0179 123.052 16.0223 -1.00536 PRESSAVG: 4753000 23.6974 -7.47854 4.8174 -7.47856 -27.4495 -8.80892 4.81743 -8.80892 -9.13288 GPRESSAVG: 4753000 24.1755 -7.16942 5.30826 -7.6716 -27.5386 -8.6099 4.73365 -8.89325 -9.24706 TIMING: 4753000 CPU: 12450.1, 0.00261227/step Wall: 12450.1, 0.00261227/step, 3.80739 hours remaining, 206.050781 MB of memory in use. ENERGY: 4753000 628.1273 1949.6418 1817.1357 108.8994 -212973.4526 18062.5300 0.0000 0.0000 34551.6446 -155855.4738 299.1162 -190407.1184 -155763.8803 298.7617 -36.6244 -1.4759 561869.9709 -4.2950 -4.2034 PRESSURE: 4754000 -13.1418 -11.0521 84.0598 -11.0527 13.9216 104.165 84.0599 104.165 73.21 GPRESSURE: 4754000 21.1488 -14.3179 44.1329 -37.9876 13.7108 62.9063 72.4224 128.42 147.739 PRESSAVG: 4754000 -43.4531 -1.77657 19.8373 -1.7766 44.5834 11.3715 19.8374 11.3715 -4.92941 GPRESSAVG: 4754000 -43.7739 -2.20312 19.5139 -1.47127 44.5524 11.8462 19.9476 11.0062 -4.59536 TIMING: 4754000 CPU: 12452.7, 0.00258989/step Wall: 12452.7, 0.00258989/step, 3.77405 hours remaining, 206.050781 MB of memory in use. ENERGY: 4754000 613.1457 1844.4814 1828.2620 107.4879 -213087.7916 18188.7650 0.0000 0.0000 34794.8228 -155710.8267 301.2215 -190505.6495 -155615.2437 298.8986 24.6633 60.8662 561174.2280 -1.2664 -1.2723 PRESSURE: 4755000 -106.233 -59.722 -20.0654 -59.7221 -27.6393 15.4719 -20.067 15.4716 -86.0349 GPRESSURE: 4755000 -83.6936 -32.1283 27.8732 -17.1825 -30.2791 -91.9069 -56.826 50.2002 -3.56586 PRESSAVG: 4755000 -18.5622 -3.79134 20.6777 -3.79134 25.6127 -2.60985 20.6777 -2.60985 -13.6914 GPRESSAVG: 4755000 -18.5212 -3.72882 20.6049 -4.28084 25.6316 -3.07815 20.7988 -2.12277 -13.7259 TIMING: 4755000 CPU: 12455.3, 0.00258768/step Wall: 12455.3, 0.00258768/step, 3.77011 hours remaining, 206.050781 MB of memory in use. ENERGY: 4755000 609.3266 1916.9874 1835.6352 91.5198 -212546.2734 17816.3967 0.0000 0.0000 34629.7800 -155646.6277 299.7927 -190276.4077 -155548.9786 299.2354 -73.3025 -39.1795 562530.5461 -2.2136 -2.2052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4755000 WRITING COORDINATES TO RESTART FILE AT STEP 4755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4756000 -23.8629 39.1321 36.9531 39.1331 -51.4945 -107.757 36.9529 -107.757 23.1018 GPRESSURE: 4756000 25.3824 35.3422 68.9116 5.41687 -29.448 -38.0469 100.286 -96.046 52.5419 PRESSAVG: 4756000 -15.7974 7.91154 20.1692 7.91153 4.66695 -13.0426 20.1692 -13.0426 21.5941 GPRESSAVG: 4756000 -15.8708 8.3073 20.1104 7.4771 4.48882 -12.8105 20.0141 -13.5139 21.7017 TIMING: 4756000 CPU: 12457.9, 0.00260558/step Wall: 12457.9, 0.00260558/step, 3.79546 hours remaining, 206.050781 MB of memory in use. ENERGY: 4756000 657.7491 1857.8688 1842.9150 111.1548 -213063.7988 18243.2448 0.0000 0.0000 34280.6903 -156070.1760 296.7706 -190350.8663 -155975.3165 299.3188 -17.4185 16.1588 561056.0753 3.4879 3.4399 LDB: ============= START OF LOAD BALANCING ============== 12461.9 LDB: ============== END OF LOAD BALANCING =============== 12461.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12461.9 LDB: ============= START OF LOAD BALANCING ============== 12462.2 LDB: Largest compute 5785 load 0.027768 is 23.2% of average load 0.119639 LDB: Average compute 0.001366 is 1.1% of average load 0.119639 LDB: TIME 12462.2 LOAD: AVG 0.119639 MAX 0.1721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.633 MB LDB: TIME 12462.2 LOAD: AVG 0.119639 MAX 0.1721 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.707 MB LDB: TIME 12462.2 LOAD: AVG 0.119639 MAX 0.1721 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.707 MB LDB: ============== END OF LOAD BALANCING =============== 12462.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12462.2 PRESSURE: 4757000 123.543 61.0787 -88.3616 61.0805 68.3874 -16.0389 -88.3612 -16.0406 193.951 GPRESSURE: 4757000 150.299 87.0285 35.9313 -19.0202 87.8642 -4.46773 -150.606 -64.9166 260.46 PRESSAVG: 4757000 5.18278 -0.297548 41.3416 -0.297535 -33.7392 13.6421 41.3416 13.6421 27.3738 GPRESSAVG: 4757000 5.0428 -0.709279 41.1304 -0.122881 -33.4364 13.7669 41.5938 13.8344 27.1162 TIMING: 4757000 CPU: 12460.5, 0.00259864/step Wall: 12460.5, 0.00259864/step, 3.78463 hours remaining, 204.953125 MB of memory in use. ENERGY: 4757000 655.4051 1903.1017 1848.5980 107.2224 -213586.6555 18531.9370 0.0000 0.0000 34450.4812 -156089.9102 298.2405 -190540.3913 -155995.8612 298.2470 128.6271 166.2077 560774.5721 -0.3942 -0.4258 PRESSURE: 4758000 -369.409 -65.1452 -27.0126 -65.1443 -221.151 -130.761 -27.0132 -130.76 -21.6677 GPRESSURE: 4758000 -401.645 0.702014 -125.515 -119.036 -163.06 -99.9386 -45.7577 -124.942 52.092 PRESSAVG: 4758000 -14.1065 -29.4398 19.382 -29.4398 7.41505 -35.8704 19.382 -35.8704 8.25761 GPRESSAVG: 4758000 -14.3416 -29.516 19.8643 -29.2337 7.21585 -36.1865 18.8043 -35.5763 8.76261 TIMING: 4758000 CPU: 12463.1, 0.0025899/step Wall: 12463.1, 0.0025899/step, 3.77118 hours remaining, 205.222656 MB of memory in use. ENERGY: 4758000 683.0104 1905.9459 1835.9964 107.3001 -213133.1384 18099.0152 0.0000 0.0000 34594.2009 -155907.6694 299.4847 -190501.8703 -155816.8960 298.6953 -204.0759 -170.8711 562573.7878 0.5221 0.5456 PRESSURE: 4759000 34.587 -55.0728 137.029 -55.0726 17.7864 90.9842 137.03 90.9855 97.9212 GPRESSURE: 4759000 92.954 -25.6583 168.356 -117.336 36.1865 34.5261 175.854 30.8565 118.273 PRESSAVG: 4759000 -12.8567 -14.9596 -15.6848 -14.9596 -2.83624 10.849 -15.6848 10.8489 11.8653 GPRESSAVG: 4759000 -12.6788 -14.4868 -15.9359 -15.2058 -2.83016 10.8311 -15.2727 11.2201 11.573 TIMING: 4759000 CPU: 12465.7, 0.00258912/step Wall: 12465.7, 0.00258912/step, 3.76933 hours remaining, 205.425781 MB of memory in use. ENERGY: 4759000 630.6933 1923.6134 1837.0101 99.9696 -213201.0984 18310.1645 0.0000 0.0000 34467.0429 -155932.6046 298.3838 -190399.6476 -155837.7334 298.7897 50.0982 82.4713 561183.2535 -1.2759 -1.3120 PRESSURE: 4760000 -146.316 23.8364 162.436 23.8353 -306.311 -28.8376 162.437 -28.8362 -36.9427 GPRESSURE: 4760000 -121.34 15.3649 151.589 68.8331 -268.286 41.4434 217.521 24.3818 -0.804639 PRESSAVG: 4760000 -30.5693 25.1314 13.9968 25.1315 10.0166 12.8733 13.9969 12.8733 26.6271 GPRESSAVG: 4760000 -30.6568 24.7472 13.5759 24.8387 10.1232 13.0832 14.4152 12.2187 26.4821 TIMING: 4760000 CPU: 12468.3, 0.00259204/step Wall: 12468.3, 0.00259204/step, 3.77286 hours remaining, 205.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4760000 644.7059 1900.6652 1853.3277 119.0977 -212875.2247 18138.1892 0.0000 0.0000 34403.4830 -155815.7560 297.8336 -190219.2390 -155719.7880 299.2380 -163.1900 -130.1436 562555.4366 2.0248 1.9828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4760000 WRITING COORDINATES TO RESTART FILE AT STEP 4760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12472.4 LDB: ============== END OF LOAD BALANCING =============== 12472.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12472.4 LDB: ============= START OF LOAD BALANCING ============== 12472.6 LDB: Largest compute 5785 load 0.027812 is 23.2% of average load 0.119836 LDB: Average compute 0.001370 is 1.1% of average load 0.119836 LDB: TIME 12472.6 LOAD: AVG 0.119836 MAX 0.16991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.246 MB LDB: TIME 12472.6 LOAD: AVG 0.119836 MAX 0.16991 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.449 MB LDB: TIME 12472.6 LOAD: AVG 0.119836 MAX 0.16991 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.449 MB LDB: ============== END OF LOAD BALANCING =============== 12472.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12472.6 PRESSURE: 4761000 -76.2504 121.486 -160.033 121.486 -217.979 98.9035 -160.032 98.9056 -36.5463 GPRESSURE: 4761000 -31.4984 110.415 -108.69 88.4215 -160.01 8.84502 -91.6161 101.713 -31.666 PRESSAVG: 4761000 33.6221 8.32443 0.0980909 8.32439 -49.3296 35.3979 0.0980784 35.3979 29.6005 GPRESSAVG: 4761000 33.4091 8.29043 0.28543 8.52592 -49.1488 35.2379 -0.402805 35.5643 29.6018 TIMING: 4761000 CPU: 12470.9, 0.00265318/step Wall: 12470.9, 0.00265318/step, 3.86112 hours remaining, 205.578125 MB of memory in use. ENERGY: 4761000 628.8225 1887.7146 1862.2654 115.9220 -213136.5518 18029.1299 0.0000 0.0000 34345.4117 -156267.2856 297.3309 -190612.6974 -156162.8936 298.7432 -110.2586 -74.3916 559898.4360 4.6310 4.6207 PRESSURE: 4762000 183.225 41.181 -82.7363 41.1809 -155.231 -97.1003 -82.7366 -97.1007 -145.842 GPRESSURE: 4762000 176.707 41.2739 -44.37 54.3638 -91.4319 -118.347 -116.524 -61.7516 -85.7965 PRESSAVG: 4762000 19.7964 -34.488 8.89877 -34.488 -26.2625 -16.2797 8.8988 -16.2796 2.89753 GPRESSAVG: 4762000 19.8352 -34.5844 8.97134 -34.294 -26.3451 -16.0897 9.30874 -16.2983 3.0898 TIMING: 4762000 CPU: 12473.5, 0.0025967/step Wall: 12473.5, 0.0025967/step, 3.7782 hours remaining, 205.578125 MB of memory in use. ENERGY: 4762000 657.9296 1872.6252 1829.8446 101.2503 -213293.8483 18292.6196 0.0000 0.0000 34465.2477 -156074.3313 298.3683 -190539.5790 -155984.4751 298.0093 -39.2825 -0.1739 560960.7526 -1.1896 -1.1400 PRESSURE: 4763000 -13.078 -47.1732 75.4115 -47.1739 -89.0053 45.9172 75.412 45.9182 -250.367 GPRESSURE: 4763000 8.86931 -64.3503 29.1979 -97.939 -54.7107 65.8204 83.5128 -3.45874 -198.605 PRESSAVG: 4763000 13.4206 -18.2816 -9.562 -18.2816 21.8275 -18.4893 -9.56202 -18.4893 -30.8289 GPRESSAVG: 4763000 13.5505 -18.1088 -9.5704 -18.4423 21.7356 -18.7952 -9.5431 -18.0133 -31.0419 TIMING: 4763000 CPU: 12476.1, 0.00258711/step Wall: 12476.1, 0.00258711/step, 3.76352 hours remaining, 205.578125 MB of memory in use. ENERGY: 4763000 628.9761 1917.6575 1848.3778 107.7720 -212880.4415 18046.4234 0.0000 0.0000 34377.3477 -155953.8871 297.6073 -190331.2348 -155850.6563 298.5479 -117.4836 -81.4822 562808.0798 1.4731 1.4147 PRESSURE: 4764000 -63.7114 94.2938 -16.7874 94.2948 177.557 144.772 -16.788 144.774 95.287 GPRESSURE: 4764000 6.99807 66.3562 -20.8962 41.4596 218.312 96.519 -36.0782 178.603 85.8394 PRESSAVG: 4764000 -0.207125 11.8151 -1.18728 11.8151 -6.00338 1.7938 -1.1873 1.79387 10.622 GPRESSAVG: 4764000 -0.00477119 11.8654 -1.24736 11.2785 -6.16796 2.12674 -1.57827 1.38689 10.9104 TIMING: 4764000 CPU: 12478.7, 0.00259476/step Wall: 12478.7, 0.00259476/step, 3.77394 hours remaining, 205.578125 MB of memory in use. ENERGY: 4764000 614.9344 1895.3148 1839.6372 100.7177 -213128.2459 18283.1947 0.0000 0.0000 34452.0881 -155942.3591 298.2544 -190394.4472 -155843.9199 298.2147 69.7108 103.7165 562104.5364 1.4705 1.5792 LDB: ============= START OF LOAD BALANCING ============== 12482.7 LDB: ============== END OF LOAD BALANCING =============== 12482.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12482.7 LDB: ============= START OF LOAD BALANCING ============== 12483 LDB: Largest compute 5785 load 0.028846 is 24.1% of average load 0.119645 LDB: Average compute 0.001365 is 1.1% of average load 0.119645 LDB: TIME 12483 LOAD: AVG 0.119645 MAX 0.172096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.762 MB LDB: TIME 12483 LOAD: AVG 0.119645 MAX 0.172096 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.762 MB LDB: TIME 12483 LOAD: AVG 0.119645 MAX 0.172096 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12483 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12483 PRESSURE: 4765000 -193.893 -101.447 -35.5149 -101.447 -221.996 84.0962 -35.5143 84.0948 -49.9468 GPRESSURE: 4765000 -113.07 -98.7798 -27.3965 -110.545 -229.029 164.037 -10.0304 5.63872 -28.3603 PRESSAVG: 4765000 -7.6871 5.01089 -2.19634 5.01089 3.77708 48.5865 -2.19637 48.5865 4.01039 GPRESSAVG: 4765000 -7.7439 4.876 -1.97248 5.60323 3.89726 48.6585 -2.12249 48.268 3.71836 TIMING: 4765000 CPU: 12481.3, 0.0026032/step Wall: 12481.3, 0.0026032/step, 3.78549 hours remaining, 208.011719 MB of memory in use. ENERGY: 4765000 638.8340 1916.4240 1816.1904 106.4888 -212791.3119 17952.7483 0.0000 0.0000 34338.1532 -156022.4732 297.2680 -190360.6264 -155928.1711 298.7676 -155.2787 -123.4863 562691.6378 0.0335 -0.0428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4765000 WRITING COORDINATES TO RESTART FILE AT STEP 4765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4766000 224.768 123.474 -3.55779 123.473 120.463 -6.76307 -3.55889 -6.76413 -207.95 GPRESSURE: 4766000 181.706 96.408 94.2727 88.06 131.308 77.2786 -56.9247 -14.9743 -85.9367 PRESSAVG: 4766000 3.5432 -32.1699 21.7109 -32.1699 18.4773 0.325481 21.711 0.325493 -20.5602 GPRESSAVG: 4766000 3.52709 -32.2735 21.9559 -32.3693 18.1269 0.0230774 21.6451 0.707076 -20.6057 TIMING: 4766000 CPU: 12484, 0.00263414/step Wall: 12484, 0.00263414/step, 3.82974 hours remaining, 208.339844 MB of memory in use. ENERGY: 4766000 616.6643 1907.8798 1854.1953 106.4231 -213422.7719 18162.9149 0.0000 0.0000 34490.0266 -156284.6679 298.5828 -190774.6945 -156195.5171 297.8342 45.7603 75.6925 559639.1533 0.4867 0.3494 PRESSURE: 4767000 -77.849 -165.249 58.8239 -165.25 -229.408 -8.55147 58.8239 -8.54948 103.87 GPRESSURE: 4767000 -27.1503 -71.2073 93.3319 -140.151 -178.347 -21.2521 28.6235 -16.8755 109.834 PRESSAVG: 4767000 21.9595 -2.60409 -4.47322 -2.60411 -8.68706 -13.3971 -4.47325 -13.397 -9.40364 GPRESSAVG: 4767000 21.952 -2.58824 -4.55717 -2.75771 -8.3779 -13.2785 -4.62616 -13.2999 -9.68419 TIMING: 4767000 CPU: 12486.5, 0.00259095/step Wall: 12486.5, 0.00259095/step, 3.76623 hours remaining, 208.339844 MB of memory in use. ENERGY: 4767000 626.4753 1848.1185 1822.2214 105.9167 -213131.3044 18236.9707 0.0000 0.0000 34397.7861 -156093.8158 297.7843 -190491.6019 -155996.2660 298.0539 -67.7958 -31.8876 563833.5752 1.2896 1.2966 PRESSURE: 4768000 43.049 65.6426 193.629 65.6417 -59.5263 8.5795 193.631 8.57908 -227.467 GPRESSURE: 4768000 89.622 84.6881 138.555 -73.0618 20.1551 -41.5859 146.72 0.474889 -252.762 PRESSAVG: 4768000 -10.1918 34.4302 -34.8289 34.4302 22.744 10.1156 -34.8289 10.1156 -12.0334 GPRESSAVG: 4768000 -10.1692 34.4522 -34.7383 34.1519 22.7592 9.89061 -34.6567 9.94572 -11.9616 TIMING: 4768000 CPU: 12489.1, 0.00260613/step Wall: 12489.1, 0.00260613/step, 3.78757 hours remaining, 208.339844 MB of memory in use. ENERGY: 4768000 658.3803 1831.9758 1854.5064 111.7370 -212635.7323 17986.8976 0.0000 0.0000 34731.2651 -155460.9701 300.6712 -190192.2351 -155359.7182 299.1641 -81.3148 -47.6616 561283.5571 0.1729 0.2095 LDB: ============= START OF LOAD BALANCING ============== 12493.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12493.2 LDB: =============== DONE WITH MIGRATION ================ 12493.2 LDB: ============= START OF LOAD BALANCING ============== 12493.4 LDB: Largest compute 5785 load 0.027984 is 23.4% of average load 0.119656 LDB: Average compute 0.001368 is 1.1% of average load 0.119656 LDB: TIME 12493.4 LOAD: AVG 0.119656 MAX 0.172533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.453 MB LDB: TIME 12493.4 LOAD: AVG 0.119656 MAX 0.172533 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.523 MB LDB: TIME 12493.4 LOAD: AVG 0.119656 MAX 0.172533 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.523 MB LDB: ============== END OF LOAD BALANCING =============== 12493.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12493.5 PRESSURE: 4769000 11.7627 17.6365 64.0168 17.6356 -98.4781 41.9026 64.0175 41.9026 193.463 GPRESSURE: 4769000 38.5699 15.4519 67.3031 68.3309 -98.3872 53.0594 5.01493 84.0736 274.992 PRESSAVG: 4769000 -26.6638 -8.62379 20.8913 -8.62376 19.2192 2.1346 20.8913 2.13466 14.7186 GPRESSAVG: 4769000 -26.8866 -8.53577 21.0748 -8.36682 19.0905 2.18198 20.9727 2.04546 15.0064 TIMING: 4769000 CPU: 12491.8, 0.00261279/step Wall: 12491.8, 0.00261279/step, 3.79652 hours remaining, 205.332031 MB of memory in use. ENERGY: 4769000 674.8045 1931.6751 1865.9283 99.5419 -213015.5700 18295.1144 0.0000 0.0000 34620.0851 -155528.4207 299.7087 -190148.5058 -155427.9288 299.7227 35.5825 71.7248 563435.9963 2.4247 2.4034 PRESSURE: 4770000 195.122 -36.221 52.9586 -36.2211 4.05472 109.796 52.9577 109.796 -20.7883 GPRESSURE: 4770000 205.564 -101.208 13.3972 2.51071 34.7283 118.951 42.165 68.16 19.9825 PRESSAVG: 4770000 25.232 26.6381 10.0546 26.6381 22.8765 32.3573 10.0546 32.3573 -48.6969 GPRESSAVG: 4770000 25.0781 26.8244 10.221 26.6982 22.5873 32.3571 10.0092 32.6765 -48.4491 TIMING: 4770000 CPU: 12494.4, 0.00259236/step Wall: 12494.4, 0.00259236/step, 3.76613 hours remaining, 205.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4770000 623.1562 1866.8219 1858.5982 106.0545 -213051.9747 18202.9616 0.0000 0.0000 34926.4964 -155467.8861 302.3614 -190394.3824 -155370.8675 299.4241 59.4626 86.7584 561532.5829 -0.1961 -0.2612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4770000 WRITING COORDINATES TO RESTART FILE AT STEP 4770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4771000 -178.671 15.4174 -243.31 15.4184 48.2814 -85.0302 -243.311 -85.0283 161.882 GPRESSURE: 4771000 -112.304 62.9265 -205.222 -61.7268 31.0337 -80.2067 -191.864 -47.7517 216.347 PRESSAVG: 4771000 0.935675 16.4518 -31.5458 16.4518 -23.418 10.8535 -31.5459 10.8535 31.4164 GPRESSAVG: 4771000 1.01881 16.1095 -31.6298 16.3368 -23.312 11.1624 -31.7613 10.7678 31.2898 TIMING: 4771000 CPU: 12497, 0.00261489/step Wall: 12497, 0.00261489/step, 3.79813 hours remaining, 205.402344 MB of memory in use. ENERGY: 4771000 613.2435 1888.2703 1837.2762 106.3310 -213156.7654 18221.5936 0.0000 0.0000 34708.0286 -155782.0222 300.4701 -190490.0508 -155688.4059 299.6179 10.4978 45.0255 561632.9739 2.9780 2.9989 PRESSURE: 4772000 -252.178 -15.5871 -5.66104 -15.5884 -118.27 -82.4958 -5.66079 -82.497 -89.9445 GPRESSURE: 4772000 -218.877 33.5729 -35.0181 37.3159 -85.4232 -69.0161 82.5243 -39.9937 -49.0629 PRESSAVG: 4772000 31.2963 20.1916 12.281 20.1916 -16.1664 15.5942 12.281 15.5942 -13.4685 GPRESSAVG: 4772000 31.3581 20.6847 11.9941 20.0322 -16.1626 15.7321 12.5689 15.7669 -13.6948 TIMING: 4772000 CPU: 12499.6, 0.00259669/step Wall: 12499.6, 0.00259669/step, 3.77097 hours remaining, 205.402344 MB of memory in use. ENERGY: 4772000 647.2710 1915.9151 1836.1941 102.1302 -213042.8664 18166.6119 0.0000 0.0000 34591.8998 -155782.8444 299.4647 -190374.7442 -155693.0961 299.1535 -153.4641 -117.7877 563380.0425 0.5538 0.5002 LDB: ============= START OF LOAD BALANCING ============== 12503.6 LDB: ============== END OF LOAD BALANCING =============== 12503.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12503.6 LDB: ============= START OF LOAD BALANCING ============== 12503.9 LDB: Largest compute 5785 load 0.028377 is 23.7% of average load 0.119654 LDB: Average compute 0.001367 is 1.1% of average load 0.119654 LDB: TIME 12503.9 LOAD: AVG 0.119654 MAX 0.168998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.941 MB LDB: TIME 12503.9 LOAD: AVG 0.119654 MAX 0.168998 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: TIME 12503.9 LOAD: AVG 0.119654 MAX 0.168998 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: ============== END OF LOAD BALANCING =============== 12503.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12503.9 PRESSURE: 4773000 -390.705 -25.0789 17.2486 -25.0805 66.2846 9.16071 17.2484 9.16336 -268.912 GPRESSURE: 4773000 -320.127 -5.3356 21.7114 -6.87358 81.8199 -10.7949 -26.2376 26.3699 -249.361 PRESSAVG: 4773000 8.56234 27.7372 -7.72346 27.7372 5.48339 -21.1676 -7.72343 -21.1676 10.7675 GPRESSAVG: 4773000 8.54169 27.7326 -7.53159 27.8042 5.46303 -21.3734 -8.04442 -20.8584 10.7843 TIMING: 4773000 CPU: 12502.2, 0.0026048/step Wall: 12502.2, 0.0026048/step, 3.78202 hours remaining, 205.605469 MB of memory in use. ENERGY: 4773000 650.5447 1879.8267 1797.4319 99.6060 -212821.7796 18008.1976 0.0000 0.0000 34677.5924 -155708.5803 300.2066 -190386.1727 -155620.3368 299.4667 -197.7776 -162.5559 563311.8818 8.2711 8.2630 PRESSURE: 4774000 172.382 -34.1143 -23.537 -34.115 54.6507 38.4034 -23.5371 38.403 44.8202 GPRESSURE: 4774000 198.127 -16.6053 47.6231 -75.5115 102.504 62.5295 -100.296 59.4096 70.8647 PRESSAVG: 4774000 0.232489 19.5706 25.086 19.5706 0.653677 -1.04144 25.086 -1.04142 -0.111156 GPRESSAVG: 4774000 0.0466696 19.4239 24.6252 19.7888 0.449153 -1.25651 25.4466 -1.06354 0.17492 TIMING: 4774000 CPU: 12504.8, 0.00259234/step Wall: 12504.8, 0.00259234/step, 3.76322 hours remaining, 205.605469 MB of memory in use. ENERGY: 4774000 645.8436 1859.9829 1811.5710 110.3209 -212955.7869 18264.8136 0.0000 0.0000 34685.7672 -155577.4877 300.2774 -190263.2549 -155480.0506 299.5747 90.6176 123.8318 561475.4958 0.2583 0.2236 PRESSURE: 4775000 144.418 -159.064 58.6279 -159.065 211.654 17.9822 58.6281 17.9818 15.0687 GPRESSURE: 4775000 255.979 -209.887 117.477 -46.4701 207.425 -68.7506 46.8749 -11.5616 4.58194 PRESSAVG: 4775000 -36.3199 9.27436 -20.8784 9.27439 28.7897 8.48752 -20.8784 8.48749 -6.34121 GPRESSAVG: 4775000 -36.268 9.26438 -20.0969 8.90081 28.8495 8.05562 -21.4085 8.84617 -6.51774 TIMING: 4775000 CPU: 12507.4, 0.00259868/step Wall: 12507.4, 0.00259868/step, 3.7717 hours remaining, 205.605469 MB of memory in use. ENERGY: 4775000 653.9847 1901.7753 1819.8007 117.8783 -212830.9545 18305.0375 0.0000 0.0000 34578.8900 -155453.5880 299.3521 -190032.4781 -155362.4121 300.2704 123.7138 155.9951 562870.0700 -4.6238 -4.6454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4775000 WRITING COORDINATES TO RESTART FILE AT STEP 4775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4776000 -203.255 169.872 35.0087 169.871 -4.43152 -89.7013 35.0101 -89.7005 -243.442 GPRESSURE: 4776000 -171.032 67.505 71.5928 225.729 -16.1507 -96.7858 6.3135 -74.9663 -160.221 PRESSAVG: 4776000 -12.3605 25.7958 10.2938 25.7958 17.7512 -10.5027 10.2937 -10.5027 18.7485 GPRESSAVG: 4776000 -12.8469 25.2774 9.75729 26.0609 18.1712 -10.1227 11.0193 -10.6943 18.8686 TIMING: 4776000 CPU: 12510.4, 0.00300233/step Wall: 12510.4, 0.00300233/step, 4.35672 hours remaining, 205.605469 MB of memory in use. ENERGY: 4776000 646.1954 1904.5453 1844.1288 103.7140 -212694.9673 17845.3531 0.0000 0.0000 34695.2927 -155655.7380 300.3598 -190351.0307 -155562.2946 299.8407 -150.3764 -115.8011 561449.5899 8.0464 8.0643 LDB: ============= START OF LOAD BALANCING ============== 12514.4 LDB: ============== END OF LOAD BALANCING =============== 12514.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12514.4 LDB: ============= START OF LOAD BALANCING ============== 12514.7 LDB: Largest compute 5785 load 0.028590 is 23.9% of average load 0.119618 LDB: Average compute 0.001364 is 1.1% of average load 0.119618 LDB: TIME 12514.7 LOAD: AVG 0.119618 MAX 0.170599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.043 MB LDB: TIME 12514.7 LOAD: AVG 0.119618 MAX 0.170599 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.117 MB LDB: TIME 12514.7 LOAD: AVG 0.119618 MAX 0.170599 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12514.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12514.7 PRESSURE: 4777000 -32.5714 -63.3351 245.685 -63.3343 156.269 -131.762 245.685 -131.761 -92.6062 GPRESSURE: 4777000 -49.1115 -74.0565 166.411 -10.4276 242.512 -187.58 223.017 -144.875 -65.283 PRESSAVG: 4777000 -11.2608 11.8593 8.10229 11.8594 20.3858 -12.1365 8.10231 -12.1365 -9.69829 GPRESSAVG: 4777000 -11.2995 11.996 8.06898 11.9979 20.168 -12.1542 7.89669 -12.0924 -9.66507 TIMING: 4777000 CPU: 12513, 0.00261133/step Wall: 12513, 0.00261133/step, 3.7886 hours remaining, 206.062500 MB of memory in use. ENERGY: 4777000 600.6416 1883.7333 1817.5327 108.2174 -212532.1523 18039.0908 0.0000 0.0000 34415.0970 -155667.8395 297.9341 -190082.9365 -155571.4755 299.3449 10.3639 42.7057 562789.6485 -0.1911 -0.2655 PRESSURE: 4778000 -97.5745 -31.8824 -66.7115 -31.8817 -190.479 -21.7208 -66.7121 -21.7197 22.08 GPRESSURE: 4778000 -90.4811 -89.645 -121.345 40.3323 -147.755 -45.6115 33.3851 14.1938 64.4931 PRESSAVG: 4778000 -6.64905 3.24263 -17.8841 3.2426 30.659 32.0704 -17.8841 32.0704 -25.2049 GPRESSAVG: 4778000 -6.62315 2.84676 -17.7664 3.42958 30.6117 32.4358 -17.9972 31.9939 -25.3816 TIMING: 4778000 CPU: 12515.6, 0.00258762/step Wall: 12515.6, 0.00258762/step, 3.75348 hours remaining, 206.062500 MB of memory in use. ENERGY: 4778000 658.1545 1900.0017 1839.5479 112.8625 -212815.8190 18061.4671 0.0000 0.0000 34530.4435 -155713.3418 298.9327 -190243.7853 -155616.5343 299.6180 -88.6580 -57.9143 562261.9746 -0.3983 -0.4643 PRESSURE: 4779000 -133.311 28.5019 107.644 28.5025 128.722 -69.1359 107.646 -69.1345 -9.16326 GPRESSURE: 4779000 -86.4338 59.022 9.04446 12.9564 166.042 -9.00546 139.366 -89.9667 3.10725 PRESSAVG: 4779000 -12.1048 -40.0501 -34.9029 -40.05 -18.3146 -1.58297 -34.9029 -1.58297 11.286 GPRESSAVG: 4779000 -12.1199 -39.7065 -35.092 -40.1906 -18.5396 -1.60739 -35.5107 -1.79421 11.5202 TIMING: 4779000 CPU: 12518.2, 0.00259057/step Wall: 12518.2, 0.00259057/step, 3.75705 hours remaining, 206.062500 MB of memory in use. ENERGY: 4779000 657.8160 1828.4885 1841.1526 106.9296 -212761.7442 18388.8244 0.0000 0.0000 34669.7683 -155268.7648 300.1388 -189938.5331 -155176.3158 299.4034 -4.5843 27.5719 564510.1176 -6.3778 -6.3798 PRESSURE: 4780000 -40.1693 -74.1283 -35.3312 -74.1281 -137.164 -16.8465 -35.3313 -16.8479 -100.266 GPRESSURE: 4780000 -63.9571 -76.0735 -79.1212 -47.4553 -70.2193 -52.5872 37.851 -16.8979 -51.326 PRESSAVG: 4780000 -11.6448 -17.2837 -26.7753 -17.2837 14.5532 20.8851 -26.7754 20.8851 -2.43935 GPRESSAVG: 4780000 -11.8633 -17.418 -26.8183 -17.128 14.5567 20.7226 -26.528 20.8614 -2.36915 TIMING: 4780000 CPU: 12520.8, 0.00259644/step Wall: 12520.8, 0.00259644/step, 3.76484 hours remaining, 206.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4780000 629.3149 1925.6992 1846.9994 99.4721 -212223.5440 17870.6067 0.0000 0.0000 34638.8353 -155212.6163 299.8711 -189851.4516 -155121.5731 300.4676 -92.5332 -61.8341 562956.5610 0.1564 0.1081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4780000 WRITING COORDINATES TO RESTART FILE AT STEP 4780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12524.8 LDB: ============== END OF LOAD BALANCING =============== 12524.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12524.8 LDB: ============= START OF LOAD BALANCING ============== 12525.1 LDB: Largest compute 5785 load 0.028888 is 24.1% of average load 0.119719 LDB: Average compute 0.001371 is 1.1% of average load 0.119719 LDB: TIME 12525.1 LOAD: AVG 0.119719 MAX 0.17018 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 12525.1 LOAD: AVG 0.119719 MAX 0.17018 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.352 MB LDB: TIME 12525.1 LOAD: AVG 0.119719 MAX 0.17018 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12525.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12525.1 PRESSURE: 4781000 6.19607 -84.8455 144.761 -84.8444 26.0787 37.7016 144.76 37.7016 -112.426 GPRESSURE: 4781000 118.874 -38.3054 199.623 -94.187 -16.849 -13.8145 94.3337 119.546 -86.6726 PRESSAVG: 4781000 -25.4658 -19.634 12.4283 -19.6339 32.5477 5.97521 12.4283 5.97521 -12.8443 GPRESSAVG: 4781000 -25.2022 -19.6156 12.6077 -19.585 32.5899 6.2394 12.805 5.73575 -13.0238 TIMING: 4781000 CPU: 12523.4, 0.00266545/step Wall: 12523.4, 0.00266545/step, 3.86417 hours remaining, 206.292969 MB of memory in use. ENERGY: 4781000 631.8055 1888.2432 1849.1592 98.4867 -212427.6019 18082.8915 0.0000 0.0000 34584.8829 -155292.1328 299.4040 -189877.0157 -155199.6743 300.1162 -26.7172 5.1174 563923.8384 -1.9208 -1.8787 PRESSURE: 4782000 42.8978 -105.772 -0.50374 -105.773 -152.899 61.9778 -0.502867 61.9771 133.043 GPRESSURE: 4782000 59.4888 -95.1678 -40.2521 -48.0138 -89.2492 37.3417 -0.410269 97.2142 154.304 PRESSAVG: 4782000 32.6172 -7.85552 -13.8211 -7.85557 -12.5253 -5.85267 -13.821 -5.85265 -0.61374 GPRESSAVG: 4782000 32.8388 -7.8588 -13.5937 -8.1393 -12.7296 -6.15656 -14.2257 -5.82513 -0.651302 TIMING: 4782000 CPU: 12526, 0.0026053/step Wall: 12526, 0.0026053/step, 3.77624 hours remaining, 206.398438 MB of memory in use. ENERGY: 4782000 650.0326 1891.7063 1824.6508 103.0878 -212495.3024 18089.0438 0.0000 0.0000 34662.3793 -155274.4017 300.0749 -189936.7810 -155173.8095 300.5347 7.6804 41.5147 562114.7909 6.4927 6.4860 PRESSURE: 4783000 -177.532 76.1665 -7.51502 76.1673 -76.5496 -45.5051 -7.51435 -45.5051 3.82985 GPRESSURE: 4783000 -163.479 47.5899 -78.4935 60.5527 -45.2165 -44.7439 71.8879 -101.464 45.6293 PRESSAVG: 4783000 26.8376 23.5445 16.315 23.5444 -0.0744531 8.00635 16.315 8.00636 -15.8236 GPRESSAVG: 4783000 26.4742 23.5497 16.5479 23.8597 0.0882003 8.32248 15.9748 8.27694 -15.5003 TIMING: 4783000 CPU: 12528.6, 0.00259991/step Wall: 12528.6, 0.00259991/step, 3.76771 hours remaining, 206.398438 MB of memory in use. ENERGY: 4783000 601.6363 1801.3159 1842.9957 109.9577 -212825.5086 18122.7578 0.0000 0.0000 34839.8530 -155506.9921 301.6113 -190346.8451 -155412.0614 300.4309 -83.4172 -54.3554 562532.3257 3.6465 3.6874 PRESSURE: 4784000 -3.24517 -126.532 166.845 -126.533 298.952 14.6 166.845 14.6014 259.294 GPRESSURE: 4784000 13.1224 -249.889 151.34 -116.782 321.275 71.0417 138.089 24.6666 323.694 PRESSAVG: 4784000 20.9524 -4.60826 16.2678 -4.60827 -66.0218 -3.37975 16.2678 -3.3798 28.7317 GPRESSAVG: 4784000 21.3306 -4.58394 15.677 -4.84833 -66.1751 -3.64424 16.9273 -3.08947 28.5206 TIMING: 4784000 CPU: 12531.2, 0.002606/step Wall: 12531.2, 0.002606/step, 3.77581 hours remaining, 206.398438 MB of memory in use. ENERGY: 4784000 656.2612 1874.4197 1840.4961 117.9480 -213398.6247 18627.6073 0.0000 0.0000 34569.8939 -155711.9986 299.2742 -190281.8924 -155622.2145 299.2782 185.0001 219.3638 562621.3401 -5.4459 -5.4413 LDB: ============= START OF LOAD BALANCING ============== 12535.3 LDB: ============== END OF LOAD BALANCING =============== 12535.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12535.3 LDB: ============= START OF LOAD BALANCING ============== 12535.5 LDB: Largest compute 5785 load 0.027587 is 23.1% of average load 0.119595 LDB: Average compute 0.001364 is 1.1% of average load 0.119595 LDB: TIME 12535.5 LOAD: AVG 0.119595 MAX 0.169552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.477 MB LDB: TIME 12535.5 LOAD: AVG 0.119595 MAX 0.169552 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.609 MB LDB: TIME 12535.5 LOAD: AVG 0.119595 MAX 0.169552 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12535.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12535.5 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4785000 WRITING COORDINATES TO RESTART FILE AT STEP 4785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4785000 237.23 104.896 20.2706 104.896 72.6924 130.242 20.2712 130.241 120.246 GPRESSURE: 4785000 302.048 69.9226 -0.326903 138.586 76.4485 76.9705 -15.1702 117.032 150.952 PRESSAVG: 4785000 -3.30556 -7.68094 15.2149 -7.68093 -9.16654 -8.53283 15.2149 -8.53285 5.54729 GPRESSAVG: 4785000 -3.70408 -7.81516 15.6762 -7.63102 -8.90909 -8.32988 14.8604 -9.04858 5.56618 TIMING: 4785000 CPU: 12533.9, 0.00262587/step Wall: 12533.9, 0.00262587/step, 3.80386 hours remaining, 207.382812 MB of memory in use. ENERGY: 4785000 648.4077 1896.1810 1843.2881 110.3708 -213077.4963 18391.4920 0.0000 0.0000 34381.8258 -155805.9310 297.6461 -190187.7568 -155709.6472 299.2563 143.3893 176.4828 562031.6615 -2.3083 -2.3490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4785000 PRESSURE: 4786000 -46.7614 -111.085 124.437 -111.085 -4.03584 -43.5488 124.436 -43.5497 -38.8754 GPRESSURE: 4786000 43.3649 -115.27 94.2481 -90.6931 3.81772 -17.8879 81.9077 -75.3997 -25.1669 PRESSAVG: 4786000 26.7315 -41.8558 4.97951 -41.8558 -10.3311 26.0389 4.97951 26.0388 -11.5005 GPRESSAVG: 4786000 27.1409 -41.6095 4.57136 -41.5216 -10.5486 25.8936 5.20052 26.3757 -11.6708 TIMING: 4786000 CPU: 12536.4, 0.00259296/step Wall: 12536.4, 0.00259296/step, 3.75548 hours remaining, 207.382812 MB of memory in use. ENERGY: 4786000 626.4297 1923.8009 1828.9620 100.2116 -213153.6416 18235.9318 0.0000 0.0000 34421.6812 -156016.6244 297.9911 -190438.3056 -155920.3859 298.4982 -29.8909 7.3386 561096.5740 1.6333 1.6405 PRESSURE: 4787000 -32.8033 98.1271 81.8299 98.1271 250.478 -10.222 81.8302 -10.2231 -98.1345 GPRESSURE: 4787000 62.5876 140.645 124.597 162.337 309.287 -55.5223 54.0193 24.6157 -154.433 PRESSAVG: 4787000 1.87396 -21.0108 -16.9464 -21.0108 6.35566 -16.8098 -16.9464 -16.8098 -2.70582 GPRESSAVG: 4787000 1.93611 -20.7705 -16.7419 -21.3185 6.17228 -16.6984 -16.7914 -17.288 -2.68743 TIMING: 4787000 CPU: 12539, 0.00258686/step Wall: 12539, 0.00258686/step, 3.74591 hours remaining, 207.382812 MB of memory in use. ENERGY: 4787000 608.3982 1904.0624 1830.6842 109.2282 -213146.6588 18293.3369 0.0000 0.0000 34471.0014 -155929.9475 298.4181 -190400.9489 -155833.9569 298.2408 39.8468 72.4805 561031.1695 1.8413 1.8070 PRESSURE: 4788000 -56.0839 -81.0761 38.1888 -81.0751 -95.3233 -78.5965 38.1889 -78.5965 -16.013 GPRESSURE: 4788000 -16.2372 -141.994 3.97009 -79.5333 -107.075 -148.071 23.5763 -124.256 56.5845 PRESSAVG: 4788000 18.8629 -1.22088 -0.898093 -1.22086 6.04328 33.0466 -0.898094 33.0466 -21.2518 GPRESSAVG: 4788000 18.7775 -1.5954 -0.843668 -1.1574 6.11517 33.0856 -1.11717 33.6542 -21.2989 TIMING: 4788000 CPU: 12541.6, 0.00259819/step Wall: 12541.6, 0.00259819/step, 3.7616 hours remaining, 207.437500 MB of memory in use. ENERGY: 4788000 607.3940 1927.1721 1859.1054 115.6361 -212767.8610 18084.8535 0.0000 0.0000 34515.7042 -155657.9957 298.8051 -190173.6999 -155566.5024 299.1420 -55.8067 -22.2425 563224.6756 1.2181 1.1979 LDB: ============= START OF LOAD BALANCING ============== 12545.7 LDB: ============== END OF LOAD BALANCING =============== 12545.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12545.7 LDB: ============= START OF LOAD BALANCING ============== 12545.9 LDB: Largest compute 5785 load 0.027059 is 22.6% of average load 0.119655 LDB: Average compute 0.001368 is 1.1% of average load 0.119655 LDB: TIME 12545.9 LOAD: AVG 0.119655 MAX 0.172059 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.668 MB LDB: TIME 12545.9 LOAD: AVG 0.119655 MAX 0.172059 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.801 MB LDB: TIME 12545.9 LOAD: AVG 0.119655 MAX 0.172059 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12545.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12545.9 PRESSURE: 4789000 -97.0562 224.662 22.0019 224.662 143.688 -125.135 22.0024 -125.136 68.5178 GPRESSURE: 4789000 -80.3436 317.243 5.61742 186.962 183.22 -93.0535 102.507 -58.1441 96.9921 PRESSAVG: 4789000 7.52211 11.9767 -16.2121 11.9767 1.56416 32.5666 -16.2121 32.5666 -3.71182 GPRESSAVG: 4789000 7.262 12.5204 -16.0003 12.1444 1.73752 32.3601 -16.3734 32.4956 -3.72913 TIMING: 4789000 CPU: 12544.2, 0.00260869/step Wall: 12544.2, 0.00260869/step, 3.77608 hours remaining, 205.992188 MB of memory in use. ENERGY: 4789000 656.9030 1858.5653 1829.9515 108.3128 -213519.3311 18464.2562 0.0000 0.0000 34792.2891 -155809.0532 301.1995 -190601.3423 -155711.7630 298.5292 38.3832 66.6228 561048.0842 1.7915 1.7568 PRESSURE: 4790000 194.815 -167.07 -166.222 -167.069 -162.193 110.076 -166.222 110.075 75.0397 GPRESSURE: 4790000 121.903 -204.734 -144.787 -152.714 -77.5687 102.411 -57.5985 27.7179 161.659 PRESSAVG: 4790000 -14.3171 -2.46565 -35.7685 -2.46567 -10.573 7.4163 -35.7686 7.41629 33.1061 GPRESSAVG: 4790000 -14.382 -3.00194 -35.8444 -1.62035 -10.5012 7.78259 -36.0653 7.61528 33.147 TIMING: 4790000 CPU: 12546.8, 0.00260618/step Wall: 12546.8, 0.00260618/step, 3.77172 hours remaining, 206.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4790000 596.7021 1870.1834 1833.8505 109.4703 -213005.7848 18240.9621 0.0000 0.0000 34307.3635 -156047.2529 297.0015 -190354.6164 -155958.7227 298.2303 35.8872 68.6642 562790.1409 2.7387 2.7546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4790000 WRITING COORDINATES TO RESTART FILE AT STEP 4790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4791000 -178.392 81.3853 -76.011 81.3831 -78.1216 25.0194 -76.0104 25.0185 47.9672 GPRESSURE: 4791000 -61.5075 58.5404 -90.5357 102.011 -98.8094 -9.95166 -64.5201 73.4213 39.61 PRESSAVG: 4791000 -42.1514 -3.44985 -23.6318 -3.44987 -8.89223 14.9476 -23.6318 14.9476 39.8771 GPRESSAVG: 4791000 -41.9755 -3.1885 -23.7166 -3.84331 -8.74767 14.7912 -23.45 14.4068 39.8849 TIMING: 4791000 CPU: 12549.5, 0.0026834/step Wall: 12549.5, 0.0026834/step, 3.88274 hours remaining, 206.195312 MB of memory in use. ENERGY: 4791000 657.8447 1863.5291 1846.2029 103.8863 -212747.7057 18073.1370 0.0000 0.0000 34406.8931 -155796.2127 297.8631 -190203.1058 -155706.4610 298.2907 -69.5155 -40.2356 563512.1272 -3.7222 -3.6127 PRESSURE: 4792000 166.488 81.5647 15.3399 81.5639 227.396 -61.9023 15.3403 -61.9017 187.043 GPRESSURE: 4792000 210.145 48.5238 -19.294 170.812 223.127 -10.1588 37.2792 -69.5709 252.151 PRESSAVG: 4792000 -44.7695 35.9401 30.1005 35.9401 28.1055 -15.5217 30.1005 -15.5218 32.5206 GPRESSAVG: 4792000 -44.6911 36.01 30.3885 35.936 27.8688 -15.3177 30.303 -15.4299 32.8186 TIMING: 4792000 CPU: 12552.1, 0.00259948/step Wall: 12552.1, 0.00259948/step, 3.76058 hours remaining, 206.195312 MB of memory in use. ENERGY: 4792000 605.3450 1832.3680 1852.9248 112.9277 -213909.3082 18601.0951 0.0000 0.0000 34583.5910 -156321.0565 299.3928 -190904.6476 -156223.7516 298.4673 193.6422 228.4744 560492.7989 5.2855 5.3321 LDB: ============= START OF LOAD BALANCING ============== 12556.2 LDB: ============== END OF LOAD BALANCING =============== 12556.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12556.2 LDB: ============= START OF LOAD BALANCING ============== 12556.4 LDB: Largest compute 5785 load 0.025954 is 21.7% of average load 0.119577 LDB: Average compute 0.001363 is 1.1% of average load 0.119577 LDB: TIME 12556.4 LOAD: AVG 0.119577 MAX 0.172672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.07 MB LDB: TIME 12556.4 LOAD: AVG 0.119577 MAX 0.172672 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.141 MB LDB: TIME 12556.4 LOAD: AVG 0.119577 MAX 0.172672 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12556.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12556.4 PRESSURE: 4793000 6.16714 -90.3017 29.3869 -90.3015 -125.547 87.7896 29.3861 87.7891 -136.978 GPRESSURE: 4793000 28.9522 -2.38905 41.2478 -95.5576 -60.7011 92.3142 17.5423 99.3975 -133.271 PRESSAVG: 4793000 12.7346 -7.43376 21.766 -7.43375 -39.504 -26.4392 21.766 -26.4392 39.9627 GPRESSAVG: 4793000 12.8081 -7.62645 21.1182 -7.22378 -39.3137 -26.6963 21.8747 -25.9521 39.5794 TIMING: 4793000 CPU: 12554.7, 0.00259595/step Wall: 12554.7, 0.00259595/step, 3.75476 hours remaining, 206.621094 MB of memory in use. ENERGY: 4793000 659.6290 1901.0322 1816.5359 110.9399 -212986.3060 18150.6212 0.0000 0.0000 34713.3136 -155634.2342 300.5158 -190347.5478 -155540.5707 298.9981 -85.4526 -55.0067 563492.0357 4.3978 4.3579 PRESSURE: 4794000 -245.596 -78.1997 253.776 -78.1998 -279.324 -80.4811 253.776 -80.4805 -327.632 GPRESSURE: 4794000 -140.055 32.8927 183.265 -44.5819 -291.287 -52.9857 224.694 -73.3409 -321.447 PRESSAVG: 4794000 -8.11418 24.1223 -22.7067 24.1222 -2.2611 -27.4132 -22.7067 -27.4132 15.3954 GPRESSAVG: 4794000 -8.10131 24.4468 -22.1128 24.0733 -2.54525 -27.5074 -23.1007 -27.0799 15.4068 TIMING: 4794000 CPU: 12557.3, 0.00259118/step Wall: 12557.3, 0.00259118/step, 3.74713 hours remaining, 206.890625 MB of memory in use. ENERGY: 4794000 618.6181 1864.9031 1845.8108 105.7893 -211944.0145 17632.2923 0.0000 0.0000 34433.0812 -155443.5197 298.0898 -189876.6009 -155349.4656 299.8788 -284.1840 -250.9298 563416.5167 1.6734 1.5867 PRESSURE: 4795000 -30.5519 32.4769 0.74803 32.4765 86.553 73.6869 0.748548 73.6867 179.116 GPRESSURE: 4795000 10.4094 45.1847 67.6426 56.9015 145.37 111.722 6.39525 73.7105 184.998 PRESSAVG: 4795000 24.8003 9.93398 -0.778355 9.93401 -51.4758 -8.71291 -0.778352 -8.71287 11.4308 GPRESSAVG: 4795000 24.3739 9.24954 -1.27573 10.0331 -51.2977 -8.90566 -0.142359 -9.0834 11.3862 TIMING: 4795000 CPU: 12559.9, 0.0025959/step Wall: 12559.9, 0.0025959/step, 3.75324 hours remaining, 206.890625 MB of memory in use. ENERGY: 4795000 633.5796 1927.4671 1816.8653 103.4064 -212882.1411 18258.3252 0.0000 0.0000 34498.0808 -155644.4166 298.6525 -190142.4974 -155550.7038 299.6999 78.3722 113.5923 561992.2338 -5.0816 -5.1792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4795000 WRITING COORDINATES TO RESTART FILE AT STEP 4795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4796000 -383.923 -60.2367 -198.807 -60.2368 -87.3137 134.855 -198.807 134.854 -123.268 GPRESSURE: 4796000 -314.517 -155.895 -226.136 5.21481 -77.0267 91.7452 -164.848 74.3029 -95.8662 PRESSAVG: 4796000 1.96229 -21.3392 -5.89314 -21.3391 -20.9866 -19.4483 -5.89312 -19.4483 15.7581 GPRESSAVG: 4796000 2.08565 -21.8759 -5.86238 -21.1395 -21.0443 -19.5147 -6.52302 -19.4251 15.8007 TIMING: 4796000 CPU: 12562.6, 0.00265423/step Wall: 12562.6, 0.00265423/step, 3.83684 hours remaining, 206.890625 MB of memory in use. ENERGY: 4796000 680.2692 1861.2936 1844.1138 112.3550 -212951.8039 17962.9166 0.0000 0.0000 34876.7135 -155614.1422 301.9304 -190490.8556 -155519.0140 299.4935 -198.1683 -162.4698 561754.8235 -1.0887 -1.0526 LDB: ============= START OF LOAD BALANCING ============== 12566.6 LDB: ============== END OF LOAD BALANCING =============== 12566.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12566.6 LDB: ============= START OF LOAD BALANCING ============== 12566.9 LDB: Largest compute 5785 load 0.026117 is 21.8% of average load 0.119653 LDB: Average compute 0.001359 is 1.1% of average load 0.119653 LDB: TIME 12566.9 LOAD: AVG 0.119653 MAX 0.174669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.371 MB LDB: TIME 12566.9 LOAD: AVG 0.119653 MAX 0.174669 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.574 MB LDB: TIME 12566.9 LOAD: AVG 0.119653 MAX 0.174669 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.574 MB LDB: ============== END OF LOAD BALANCING =============== 12566.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12566.9 PRESSURE: 4797000 38.919 45.9669 157.225 45.9677 14.0505 -48.6303 157.225 -48.632 -108.768 GPRESSURE: 4797000 80.0786 -14.3789 211.564 -28.7676 38.1613 -83.5728 164.855 0.479285 -62.9172 PRESSAVG: 4797000 -35.5133 20.4876 -15.8529 20.4876 6.33012 20.2694 -15.853 20.2693 28.6374 GPRESSAVG: 4797000 -35.4887 21.4816 -15.4901 20.1668 6.65598 20.3097 -16.1011 20.123 28.2918 TIMING: 4797000 CPU: 12565.2, 0.00260592/step Wall: 12565.2, 0.00260592/step, 3.76629 hours remaining, 205.281250 MB of memory in use. ENERGY: 4797000 605.2981 1892.0438 1818.5132 108.3418 -212562.4386 18079.9636 0.0000 0.0000 34605.5724 -155452.7056 299.5831 -190058.2781 -155354.5034 299.9818 -18.5994 18.4409 562264.0008 -0.1819 -0.1803 PRESSURE: 4798000 -106.444 59.2893 2.6863 59.2896 -282.951 130.624 2.68608 130.623 -112.374 GPRESSURE: 4798000 -104.157 -58.8752 -51.7688 71.4946 -207.241 77.8304 22.5153 126.457 -87.0578 PRESSAVG: 4798000 -13.5049 -2.55319 2.51879 -2.55319 4.6978 8.97895 2.5188 8.97887 10.6383 GPRESSAVG: 4798000 -13.5172 -2.84417 2.42496 -2.56069 4.56025 9.49657 2.66759 8.66136 11.0033 TIMING: 4798000 CPU: 12567.8, 0.00259485/step Wall: 12567.8, 0.00259485/step, 3.74956 hours remaining, 205.726562 MB of memory in use. ENERGY: 4798000 629.1005 1883.5091 1841.9160 102.3286 -212911.4861 17921.6012 0.0000 0.0000 34782.4056 -155750.6251 301.1140 -190533.0307 -155652.5298 299.7810 -167.2562 -132.8185 562127.0601 0.6104 0.6821 PRESSURE: 4799000 -76.0777 -39.4969 -228.291 -39.4969 59.8266 185.28 -228.291 185.28 136.197 GPRESSURE: 4799000 -31.1981 -47.2776 -218.566 -52.269 22.1464 172.997 -272.435 131.397 234.92 PRESSAVG: 4799000 -20.5183 -4.67299 -13.1852 -4.673 -12.3733 12.4418 -13.1852 12.4418 43.7297 GPRESSAVG: 4799000 -20.646 -4.56118 -12.8712 -4.53737 -12.3082 12.7323 -13.4641 12.56 43.8161 TIMING: 4799000 CPU: 12570.4, 0.00259954/step Wall: 12570.4, 0.00259954/step, 3.75562 hours remaining, 205.726562 MB of memory in use. ENERGY: 4799000 623.7810 1939.6918 1817.2081 110.9368 -212741.2249 18198.4019 0.0000 0.0000 34566.8101 -155484.3952 299.2475 -190051.2052 -155387.0822 299.8153 39.9819 75.2893 562714.0718 3.6127 3.6207 PRESSURE: 4800000 100.488 -90.2854 184.694 -90.2849 -56.9081 84.7137 184.695 84.7124 253.514 GPRESSURE: 4800000 115.182 -101.061 223.387 -141.627 26.6768 43.895 124.123 120.83 250.477 PRESSAVG: 4800000 -62.6212 -10.5228 -1.32629 -10.5228 40.0684 35.931 -1.32628 35.931 34.6875 GPRESSAVG: 4800000 -62.4755 -10.5345 -1.4322 -10.6747 39.943 35.7726 -0.891476 36.3103 34.5262 TIMING: 4800000 CPU: 12573, 0.00259882/step Wall: 12573, 0.00259882/step, 3.75385 hours remaining, 205.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800000 621.6734 1887.3219 1814.5302 108.8016 -213095.7150 18333.4833 0.0000 0.0000 34630.3925 -155699.5121 299.7980 -190329.9046 -155602.5427 299.6886 99.0310 130.7787 562827.7239 4.0449 3.9979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4800000 WRITING COORDINATES TO RESTART FILE AT STEP 4800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12577 LDB: ============== END OF LOAD BALANCING =============== 12577 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12577 LDB: ============= START OF LOAD BALANCING ============== 12577.3 LDB: Largest compute 5785 load 0.028389 is 23.8% of average load 0.119523 LDB: Average compute 0.001358 is 1.1% of average load 0.119523 LDB: TIME 12577.3 LOAD: AVG 0.119523 MAX 0.170479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.547 MB LDB: TIME 12577.3 LOAD: AVG 0.119523 MAX 0.170479 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.754 MB LDB: TIME 12577.3 LOAD: AVG 0.119523 MAX 0.170479 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.754 MB LDB: ============== END OF LOAD BALANCING =============== 12577.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12577.3 PRESSURE: 4801000 -53.4674 23.4272 -112.216 23.4272 -8.76968 84.8007 -112.217 84.7999 65.8691 GPRESSURE: 4801000 3.61654 -112.974 -57.8583 146.241 -33.958 19.8327 -160.761 102.825 130.328 PRESSAVG: 4801000 -27.3841 -24.2781 -0.991708 -24.2781 27.8742 22.9746 -0.99168 22.9746 -0.354138 GPRESSAVG: 4801000 -27.5195 -24.1528 -1.23061 -24.5955 28.0045 22.9482 -1.2714 22.8685 -0.631187 TIMING: 4801000 CPU: 12575.6, 0.00263413/step Wall: 12575.6, 0.00263413/step, 3.80412 hours remaining, 205.222656 MB of memory in use. ENERGY: 4801000 641.4893 1883.3442 1813.6878 101.1813 -212638.0473 17977.9939 0.0000 0.0000 34399.4184 -155820.9325 297.7984 -190220.3509 -155730.9530 298.9539 1.2107 33.3287 560746.2941 0.0453 -0.0487 PRESSURE: 4802000 -263.248 -8.90626 -11.6723 -8.90732 -68.4354 -183.587 -11.672 -183.587 -354.177 GPRESSURE: 4802000 -260.771 22.3689 -100.716 -92.1518 -42.4323 -222.095 -13.9292 -142.818 -294.307 PRESSAVG: 4802000 -10.9125 11.6066 -42.3158 11.6066 14.2744 -21.2063 -42.3158 -21.2062 8.8363 GPRESSAVG: 4802000 -11.2426 11.8764 -42.2204 11.4721 14.3313 -21.2121 -41.8681 -21.6635 8.85503 TIMING: 4802000 CPU: 12578.2, 0.00258877/step Wall: 12578.2, 0.00258877/step, 3.73789 hours remaining, 205.281250 MB of memory in use. ENERGY: 4802000 646.1601 1923.7757 1835.2616 104.5504 -212658.7122 17914.7428 0.0000 0.0000 34542.6548 -155691.5670 299.0384 -190234.2217 -155599.2200 299.2715 -228.6201 -199.1700 562695.9891 4.0661 3.9812 PRESSURE: 4803000 -90.8859 30.3556 -62.7803 30.3554 -288.374 48.8449 -62.7798 48.8442 -63.9813 GPRESSURE: 4803000 -105.81 0.0145072 -42.6356 33.6344 -316.041 6.4615 -20.0644 81.0323 73.5214 PRESSAVG: 4803000 -26.1905 4.85035 -3.18981 4.85037 13.2569 -10.6568 -3.1898 -10.6567 10.0799 GPRESSAVG: 4803000 -26.2171 4.55056 -3.20244 5.06929 13.2256 -10.5222 -2.95664 -10.2932 10.2165 TIMING: 4803000 CPU: 12580.8, 0.00259121/step Wall: 12580.8, 0.00259121/step, 3.74071 hours remaining, 205.281250 MB of memory in use. ENERGY: 4803000 632.8459 1899.7027 1868.5084 108.2982 -212415.0389 17707.4215 0.0000 0.0000 34477.3916 -155720.8707 298.4734 -190198.2623 -155623.6517 299.3510 -147.7472 -116.1100 561562.6332 -0.9512 -0.9250 PRESSURE: 4804000 156.562 75.9961 -95.0622 75.9969 401.935 -72.8055 -95.0618 -72.8057 261.767 GPRESSURE: 4804000 235.398 38.0651 -123.928 84.6617 436.613 -56.2106 -56.5756 -59.71 260.807 PRESSAVG: 4804000 21.0674 17.1337 -16.9125 17.1336 -7.25003 5.50642 -16.9125 5.50639 -11.3085 GPRESSAVG: 4804000 21.5709 17.1799 -16.8701 17.0166 -7.34259 5.59937 -16.6998 5.48191 -11.6539 TIMING: 4804000 CPU: 12583.4, 0.00260071/step Wall: 12583.4, 0.00260071/step, 3.75369 hours remaining, 205.320312 MB of memory in use. ENERGY: 4804000 648.4684 1852.1553 1813.1894 97.2786 -213158.0159 18608.9396 0.0000 0.0000 34523.9234 -155614.0611 298.8763 -190137.9845 -155516.3296 299.5084 273.4215 310.9392 562768.1830 0.8363 0.8582 LDB: ============= START OF LOAD BALANCING ============== 12587.4 LDB: ============== END OF LOAD BALANCING =============== 12587.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12587.4 LDB: ============= START OF LOAD BALANCING ============== 12587.7 LDB: Largest compute 5785 load 0.028387 is 23.7% of average load 0.119633 LDB: Average compute 0.001363 is 1.1% of average load 0.119633 LDB: TIME 12587.7 LOAD: AVG 0.119633 MAX 0.169704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.707 MB LDB: TIME 12587.7 LOAD: AVG 0.119633 MAX 0.169704 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.711 MB LDB: TIME 12587.7 LOAD: AVG 0.119633 MAX 0.169704 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12587.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12587.7 PRESSURE: 4805000 -116.726 -72.3761 -170.32 -72.3752 139.246 -72.0942 -170.321 -72.0931 131.59 GPRESSURE: 4805000 -71.4674 -52.5047 -214.004 -132.098 173.193 -58.0635 -108.152 -53.5817 154.027 PRESSAVG: 4805000 27.0861 -15.6464 0.743425 -15.6464 -5.04653 -33.1645 0.74341 -33.1644 -12.5781 GPRESSAVG: 4805000 26.9564 -15.4141 0.764947 -16.1104 -5.30329 -33.8853 0.411923 -33.5126 -12.5671 TIMING: 4805000 CPU: 12586, 0.0026079/step Wall: 12586, 0.0026079/step, 3.76335 hours remaining, 204.992188 MB of memory in use. ENERGY: 4805000 691.3642 1866.2889 1836.8256 107.5689 -213548.1336 18592.5159 0.0000 0.0000 34600.7494 -155852.8207 299.5413 -190453.5701 -155760.0495 299.1893 51.3702 85.2509 562916.1062 3.1538 3.0287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4805000 WRITING COORDINATES TO RESTART FILE AT STEP 4805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4806000 -165.843 13.5796 -145.338 13.5783 46.7258 146.45 -145.338 146.451 62.5656 GPRESSURE: 4806000 -170.487 -31.3629 -158.029 7.04714 107.561 103.026 -95.2311 173.569 102.373 PRESSAVG: 4806000 -9.79617 5.41781 6.76165 5.4178 20.628 13.7613 6.76162 13.7613 -22.0357 GPRESSAVG: 4806000 -10.2619 4.71673 6.86414 6.20977 20.9113 14.0585 6.60981 14.2178 -22.0015 TIMING: 4806000 CPU: 12588.8, 0.00281425/step Wall: 12588.8, 0.00281425/step, 4.06034 hours remaining, 205.320312 MB of memory in use. ENERGY: 4806000 638.5211 1862.5226 1835.8049 115.2748 -213092.6508 18130.6679 0.0000 0.0000 34684.9405 -155824.9191 300.2702 -190509.8596 -155730.0520 299.0257 -18.8505 13.1487 561886.9302 -3.7346 -3.7840 PRESSURE: 4807000 -184.279 -115.759 63.6068 -115.759 -156.766 -41.3143 63.6076 -41.3141 -185.91 GPRESSURE: 4807000 -124.266 -152.863 99.6929 -128.286 -93.3079 -63.6774 1.58749 -84.411 -212.39 PRESSAVG: 4807000 -3.14212 -2.67783 9.83485 -2.67779 5.60092 -1.558 9.8349 -1.55804 0.63387 GPRESSAVG: 4807000 -2.81024 -1.95654 9.95549 -3.23386 5.31802 -1.61435 9.68306 -1.6866 0.640579 TIMING: 4807000 CPU: 12591.4, 0.00259511/step Wall: 12591.4, 0.00259511/step, 3.74344 hours remaining, 205.320312 MB of memory in use. ENERGY: 4807000 691.6109 1880.9720 1852.8438 102.0505 -212859.2245 18016.6562 0.0000 0.0000 34426.0627 -155889.0284 298.0291 -190315.0911 -155797.9892 298.5490 -175.6516 -143.3215 563152.6305 1.0309 1.0495 PRESSURE: 4808000 -27.2849 -47.7728 77.3323 -47.7727 85.9686 53.3444 77.3322 53.3448 -109.729 GPRESSURE: 4808000 19.5296 -66.1757 12.7813 -33.3708 110.395 55.6887 106.67 60.5001 -74.1164 PRESSAVG: 4808000 9.74152 4.22019 9.03944 4.22018 15.0079 -9.31012 9.03946 -9.31011 -13.9515 GPRESSAVG: 4808000 9.47879 4.24577 9.25656 4.31808 15.2325 -9.11532 9.13414 -9.42537 -13.702 TIMING: 4808000 CPU: 12594, 0.00260978/step Wall: 12594, 0.00260978/step, 3.76389 hours remaining, 205.320312 MB of memory in use. ENERGY: 4808000 640.2404 1865.4154 1834.8526 100.3442 -213039.1186 18414.6621 0.0000 0.0000 34531.0517 -155652.5523 298.9380 -190183.6040 -155553.9370 298.8462 -17.0150 18.6027 564038.9575 3.5993 3.6698 LDB: ============= START OF LOAD BALANCING ============== 12598 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12598 LDB: =============== DONE WITH MIGRATION ================ 12598 LDB: ============= START OF LOAD BALANCING ============== 12598.3 LDB: Largest compute 5785 load 0.030100 is 25.2% of average load 0.119617 LDB: Average compute 0.001366 is 1.1% of average load 0.119617 LDB: TIME 12598.3 LOAD: AVG 0.119617 MAX 0.165512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.762 MB LDB: TIME 12598.3 LOAD: AVG 0.119617 MAX 0.165512 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.84 MB LDB: TIME 12598.3 LOAD: AVG 0.119617 MAX 0.165512 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12598.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12598.3 PRESSURE: 4809000 -327.376 -73.6342 155.672 -73.6338 28.2439 1.40666 155.673 1.40716 -318.179 GPRESSURE: 4809000 -290.795 -40.425 149.529 -41.3218 91.8152 53.1189 134.02 40.2493 -299.22 PRESSAVG: 4809000 -52.6509 -2.34488 -21.228 -2.34486 11.328 -5.87002 -21.2281 -5.87 29.2462 GPRESSAVG: 4809000 -52.4707 -2.49132 -21.5934 -2.02973 11.3706 -5.92503 -20.8878 -5.7391 28.9187 TIMING: 4809000 CPU: 12596.6, 0.00262085/step Wall: 12596.6, 0.00262085/step, 3.77912 hours remaining, 207.894531 MB of memory in use. ENERGY: 4809000 654.9543 1869.1366 1829.7035 106.0859 -212749.3677 18098.5113 0.0000 0.0000 34680.1864 -155510.7898 300.2290 -190190.9762 -155409.8087 299.1655 -205.7705 -166.0667 564995.4569 -4.0256 -4.0605 PRESSURE: 4810000 -13.593 122.727 73.8375 122.726 174.662 100.359 73.8362 100.359 228.701 GPRESSURE: 4810000 62.3665 90.1053 63.2752 142.111 199.664 58.5761 115.151 128.257 228.928 PRESSAVG: 4810000 15.3537 16.3433 -40.5814 16.3433 -2.03359 -49.6079 -40.5814 -49.6078 -7.35083 GPRESSAVG: 4810000 15.3151 16.6634 -40.1868 15.9216 -2.02688 -49.7635 -40.9288 -49.567 -7.30701 TIMING: 4810000 CPU: 12599.2, 0.00260581/step Wall: 12599.2, 0.00260581/step, 3.75671 hours remaining, 207.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4810000 610.8350 1910.2955 1823.1205 98.5347 -213325.8167 18480.0341 0.0000 0.0000 34865.3000 -155537.6969 301.8316 -190402.9969 -155443.8269 299.6253 129.9233 163.6526 560894.7238 1.9898 1.9937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4810000 WRITING COORDINATES TO RESTART FILE AT STEP 4810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4811000 70.2443 79.8684 122.074 79.8677 -63.0471 85.2306 122.074 85.2288 -184.194 GPRESSURE: 4811000 70.8117 193.216 148.571 -87.8481 -15.3557 65.4547 69.0893 97.3417 -128.169 PRESSAVG: 4811000 28.9939 9.22824 15.4691 9.2282 -20.5588 -1.51839 15.4691 -1.51838 2.71893 GPRESSAVG: 4811000 29.1516 8.99045 14.8126 9.68861 -20.8996 -1.63262 15.9118 -1.43053 2.79076 TIMING: 4811000 CPU: 12602, 0.00275686/step Wall: 12602, 0.00275686/step, 3.97371 hours remaining, 207.960938 MB of memory in use. ENERGY: 4811000 621.8624 1833.1769 1828.8344 108.3586 -212712.0114 18003.9433 0.0000 0.0000 34707.7252 -155608.1106 300.4674 -190315.8358 -155511.2876 299.9633 -58.9988 -24.2376 561977.1839 3.7180 3.6809 PRESSURE: 4812000 122.333 -32.6339 -44.6386 -32.6338 -183.446 -26.4388 -44.6394 -26.438 -43.4887 GPRESSURE: 4812000 161.828 -56.2259 -0.712621 -51.1678 -183.652 -99.6045 -4.79556 65.7097 4.58833 PRESSAVG: 4812000 25.855 -11.505 -4.33276 -11.5051 9.27256 -10.0332 -4.33278 -10.0332 -30.5384 GPRESSAVG: 4812000 25.7719 -11.3359 -4.09648 -11.6515 9.35821 -9.42386 -4.34762 -10.2889 -30.4951 TIMING: 4812000 CPU: 12604.6, 0.00260187/step Wall: 12604.6, 0.00260187/step, 3.74959 hours remaining, 207.960938 MB of memory in use. ENERGY: 4812000 635.0857 1867.2184 1854.3132 114.0595 -212490.5454 17990.6046 0.0000 0.0000 34422.2841 -155606.9798 297.9964 -190029.2639 -155513.4240 299.1618 -34.8670 -5.7450 563188.1087 1.5297 1.5450 LDB: ============= START OF LOAD BALANCING ============== 12608.6 LDB: ============== END OF LOAD BALANCING =============== 12608.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12608.6 LDB: ============= START OF LOAD BALANCING ============== 12608.9 LDB: Largest compute 5785 load 0.027578 is 23.0% of average load 0.119663 LDB: Average compute 0.001365 is 1.1% of average load 0.119663 LDB: TIME 12608.9 LOAD: AVG 0.119663 MAX 0.169042 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 12608.9 LOAD: AVG 0.119663 MAX 0.169042 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: TIME 12608.9 LOAD: AVG 0.119663 MAX 0.169042 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: ============== END OF LOAD BALANCING =============== 12608.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12608.9 PRESSURE: 4813000 223.6 99.4658 -19.1424 99.4654 43.4085 28.3175 -19.1432 28.318 179.977 GPRESSURE: 4813000 303.06 101.438 44.8293 42.6521 17.9865 20.2751 32.9161 105.195 225.515 PRESSAVG: 4813000 9.15831 9.9007 5.54511 9.9007 -13.3628 -15.5963 5.54511 -15.5963 7.90703 GPRESSAVG: 4813000 9.21219 9.53227 6.0184 10.3628 -13.2814 -15.9655 5.16609 -15.4481 7.74975 TIMING: 4813000 CPU: 12607.2, 0.00261544/step Wall: 12607.2, 0.00261544/step, 3.76841 hours remaining, 205.222656 MB of memory in use. ENERGY: 4813000 650.8490 1858.9616 1838.7600 111.7390 -213198.8487 18412.8229 0.0000 0.0000 34522.7323 -155802.9841 298.8659 -190325.7163 -155707.7565 299.6598 148.9951 182.1873 559924.3036 1.2342 1.2269 PRESSURE: 4814000 101.946 59.5426 -46.1829 59.542 155.994 -224.077 -46.183 -224.077 15.1488 GPRESSURE: 4814000 153.615 94.5998 -97.2553 -2.16739 188.557 -229.789 -18.288 -175.65 26.6713 PRESSAVG: 4814000 17.5188 1.03187 -5.00571 1.0318 8.84177 -12.8623 -5.00568 -12.8623 -2.43502 GPRESSAVG: 4814000 17.4066 1.36809 -5.65568 0.831976 8.67573 -13.1529 -4.49216 -13.0013 -2.14058 TIMING: 4814000 CPU: 12609.8, 0.00259662/step Wall: 12609.8, 0.00259662/step, 3.74057 hours remaining, 205.320312 MB of memory in use. ENERGY: 4814000 643.8757 1874.0757 1843.9101 107.3848 -213176.4515 18326.0506 0.0000 0.0000 34619.0594 -155762.0952 299.6999 -190381.1546 -155666.4288 299.4836 91.0298 122.9480 561319.6943 7.9752 7.9806 PRESSURE: 4815000 -108.981 71.1711 -83.9016 71.1724 55.2883 109.7 -83.9 109.701 113.378 GPRESSURE: 4815000 -90.8982 10.6416 -108.999 66.6366 68.7353 108.704 -118.922 152.435 176.502 PRESSAVG: 4815000 25.8115 25.362 15.9866 25.362 -7.06322 -21.6966 15.9866 -21.6966 -14.3978 GPRESSAVG: 4815000 25.8754 25.3471 15.8573 25.3331 -7.03366 -21.8563 15.3565 -21.8413 -14.4237 TIMING: 4815000 CPU: 12612.4, 0.00259681/step Wall: 12612.4, 0.00259681/step, 3.74013 hours remaining, 205.320312 MB of memory in use. ENERGY: 4815000 641.2550 1929.9828 1822.7121 102.5741 -212593.9019 18183.9999 0.0000 0.0000 34509.2189 -155404.1591 298.7490 -189913.3780 -155304.1838 299.4610 19.8951 51.4463 562140.5568 1.4501 1.4727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4815000 WRITING COORDINATES TO RESTART FILE AT STEP 4815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4816000 146.356 -0.77537 81.8149 -0.776095 -78.1756 -108.057 81.8146 -108.055 14.7793 GPRESSURE: 4816000 163.526 42.9589 -56.5295 -8.44063 -21.6427 -103.598 127.797 -89.7627 33.4722 PRESSAVG: 4816000 -6.06477 -38.1783 -14.7232 -38.1783 12.333 -27.1298 -14.7232 -27.1299 -3.06019 GPRESSAVG: 4816000 -6.16103 -38.3078 -14.6341 -38.2233 12.3316 -27.1537 -14.6678 -26.8482 -3.24831 TIMING: 4816000 CPU: 12615, 0.00263/step Wall: 12615, 0.00263/step, 3.7872 hours remaining, 205.320312 MB of memory in use. ENERGY: 4816000 640.3331 1928.3845 1836.1598 109.6614 -212762.6943 18161.2799 0.0000 0.0000 34923.6741 -155163.2014 302.3369 -190086.8755 -155064.2104 300.7023 27.6531 58.4517 562421.8074 1.0694 0.9741 LDB: ============= START OF LOAD BALANCING ============== 12619.1 LDB: ============== END OF LOAD BALANCING =============== 12619.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12619.1 LDB: ============= START OF LOAD BALANCING ============== 12619.3 LDB: Largest compute 5785 load 0.027661 is 23.1% of average load 0.119674 LDB: Average compute 0.001366 is 1.1% of average load 0.119674 LDB: TIME 12619.3 LOAD: AVG 0.119674 MAX 0.16979 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.738 MB LDB: TIME 12619.3 LOAD: AVG 0.119674 MAX 0.16979 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.742 MB LDB: TIME 12619.3 LOAD: AVG 0.119674 MAX 0.16979 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12619.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12619.3 PRESSURE: 4817000 78.0133 61.3006 101.806 61.3003 80.8351 -57.1165 101.807 -57.1181 18.3244 GPRESSURE: 4817000 106.159 85.1614 73.4839 41.3306 103.134 -45.1099 53.1348 -87.9782 64.9635 PRESSAVG: 4817000 -19.437 -20.6329 9.07748 -20.6329 35.6172 -26.4886 9.07749 -26.4885 -18.6655 GPRESSAVG: 4817000 -19.3185 -20.5485 9.29498 -20.1112 35.3346 -26.5661 8.93981 -26.6457 -18.6968 TIMING: 4817000 CPU: 12617.6, 0.00261719/step Wall: 12617.6, 0.00261719/step, 3.76803 hours remaining, 204.710938 MB of memory in use. ENERGY: 4817000 649.4885 1888.9382 1824.1267 101.5260 -212660.9529 18158.2107 0.0000 0.0000 34686.4247 -155352.2382 300.2830 -190038.6628 -155253.0282 300.1452 59.0576 91.4188 561246.4238 -0.8285 -0.8936 PRESSURE: 4818000 -318.913 -49.8348 279.168 -49.8343 -216.726 -5.09543 279.168 -5.09624 34.0029 GPRESSURE: 4818000 -190.24 -125.899 271.25 -20.3798 -196.681 49.7247 228.445 -40.7602 -27.9167 PRESSAVG: 4818000 20.3445 10.7851 -4.83318 10.7851 -0.704255 32.5525 -4.83319 32.5525 -10.3616 GPRESSAVG: 4818000 20.3532 10.9774 -4.99829 10.1813 -0.840623 32.7773 -4.28111 31.9048 -10.1218 TIMING: 4818000 CPU: 12620.2, 0.00259638/step Wall: 12620.2, 0.00259638/step, 3.73734 hours remaining, 204.914062 MB of memory in use. ENERGY: 4818000 685.5793 1935.1983 1834.1206 115.4997 -212842.8266 18070.5905 0.0000 0.0000 34910.4049 -155291.4333 302.2221 -190201.8382 -155192.2596 300.3397 -167.2122 -138.2792 561861.8865 3.0929 3.1303 PRESSURE: 4819000 -51.5512 125.072 132.861 125.072 -110.702 95.0238 132.861 95.0228 -127.006 GPRESSURE: 4819000 -45.1907 73.1262 159.123 161.996 -57.1084 161.882 78.2894 68.7021 -81.2304 PRESSAVG: 4819000 -24.8834 -4.55135 -11.4773 -4.55135 21.5047 19.4618 -11.4773 19.4618 8.77274 GPRESSAVG: 4819000 -24.8938 -4.84047 -11.3783 -4.3425 21.8486 19.7909 -11.542 19.7334 8.33888 TIMING: 4819000 CPU: 12622.8, 0.00259615/step Wall: 12622.8, 0.00259615/step, 3.73629 hours remaining, 204.914062 MB of memory in use. ENERGY: 4819000 623.3790 1907.4404 1858.8852 117.4331 -212717.9601 17950.7371 0.0000 0.0000 34734.8079 -155525.2773 300.7019 -190260.0853 -155425.1176 300.0733 -96.4196 -61.1765 563209.3544 1.7980 1.7646 PRESSURE: 4820000 -129.49 -5.72015 -95.7459 -5.7206 145.221 -61.385 -95.7461 -61.384 -294.724 GPRESSURE: 4820000 -108.589 45.026 -57.0228 9.67559 181.079 -90.2975 -73.9944 -38.08 -245.819 PRESSAVG: 4820000 -21.8542 4.18938 -26.7958 4.18933 26.4024 2.17537 -26.7958 2.17537 -13.7657 GPRESSAVG: 4820000 -22.0103 3.98027 -27.1864 4.63072 26.1345 1.77321 -26.7365 2.72022 -13.694 TIMING: 4820000 CPU: 12625.5, 0.00260912/step Wall: 12625.5, 0.00260912/step, 3.75423 hours remaining, 204.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4820000 697.0406 1870.7474 1845.8981 115.2266 -212913.1784 18316.7632 0.0000 0.0000 34767.9630 -155299.5396 300.9889 -190067.5025 -155202.0119 300.2045 -92.9981 -57.7765 562587.8774 -3.0725 -3.1899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4820000 WRITING COORDINATES TO RESTART FILE AT STEP 4820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12629.6 LDB: ============== END OF LOAD BALANCING =============== 12629.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12629.6 LDB: ============= START OF LOAD BALANCING ============== 12629.8 LDB: Largest compute 5785 load 0.029437 is 24.6% of average load 0.119721 LDB: Average compute 0.001363 is 1.1% of average load 0.119721 LDB: TIME 12629.8 LOAD: AVG 0.119721 MAX 0.167902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 12629.8 LOAD: AVG 0.119721 MAX 0.167902 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.355 MB LDB: TIME 12629.8 LOAD: AVG 0.119721 MAX 0.167902 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.355 MB LDB: ============== END OF LOAD BALANCING =============== 12629.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12629.8 PRESSURE: 4821000 43.6038 -12.9224 62.464 -12.9223 13.373 -55.6489 62.4637 -55.6492 -68.2328 GPRESSURE: 4821000 65.7104 -37.771 59.4089 13.5719 51.213 -49.8024 88.9393 -20.7682 -41.7585 PRESSAVG: 4821000 -19.2824 -2.37889 -4.6598 -2.3789 43.3418 9.0277 -4.65983 9.02769 -16.4148 GPRESSAVG: 4821000 -19.3999 -2.19905 -4.61717 -3.1918 43.2489 8.92669 -4.9221 8.80343 -16.3626 TIMING: 4821000 CPU: 12628.2, 0.00272127/step Wall: 12628.2, 0.00272127/step, 3.91484 hours remaining, 206.250000 MB of memory in use. ENERGY: 4821000 637.7810 1936.9158 1809.4619 103.5723 -212496.8051 17911.9463 0.0000 0.0000 34641.2058 -155455.9219 299.8916 -190097.1278 -155356.4978 299.9493 -3.7520 25.0550 563409.2135 2.5482 2.4954 PRESSURE: 4822000 142.311 161.551 69.2514 161.551 -55.2121 -92.3286 69.2506 -92.3292 -205.21 GPRESSURE: 4822000 215.192 234.994 66.6779 94.4416 -66.8454 -22.1381 96.5935 -89.9234 -159.104 PRESSAVG: 4822000 12.223 34.6355 -7.70423 34.6355 31.6106 7.58791 -7.70421 7.5879 -33.5579 GPRESSAVG: 4822000 12.4442 34.6833 -7.43746 34.5827 31.477 7.4824 -7.5955 7.59043 -33.5917 TIMING: 4822000 CPU: 12630.8, 0.00260644/step Wall: 12630.8, 0.00260644/step, 3.74893 hours remaining, 206.453125 MB of memory in use. ENERGY: 4822000 667.0136 1884.7493 1844.7284 108.0961 -212920.3595 18196.6753 0.0000 0.0000 34613.5757 -155605.5212 299.6524 -190219.0968 -155509.6792 300.0060 -39.3705 -3.5855 563438.2153 3.4253 3.4432 PRESSURE: 4823000 -287.329 66.0598 68.6067 66.0593 15.3691 26.188 68.6061 26.1879 -31.7754 GPRESSURE: 4823000 -278.634 -42.502 107.215 31.2073 83.3014 52.5977 149.409 -9.03086 -6.85949 PRESSAVG: 4823000 -18.8637 5.50876 22.7393 5.50872 36.1421 14.7431 22.7393 14.7431 -12.6943 GPRESSAVG: 4823000 -18.9911 5.23668 22.8792 6.00779 36.2848 14.8505 22.4032 14.5586 -12.6324 TIMING: 4823000 CPU: 12633.4, 0.00260911/step Wall: 12633.4, 0.00260911/step, 3.75204 hours remaining, 206.453125 MB of memory in use. ENERGY: 4823000 640.8167 1885.4990 1813.7626 116.7239 -212869.3882 17967.6136 0.0000 0.0000 34488.6550 -155956.3173 298.5709 -190444.9723 -155857.4919 299.2898 -101.2453 -67.3975 561761.6979 1.5280 1.5538 PRESSURE: 4824000 -7.71683 -118.355 87.1565 -118.355 -36.214 22.0604 87.1572 22.0598 15.862 GPRESSURE: 4824000 75.1175 -77.6645 56.9256 -156.338 3.36864 101.817 146.923 -11.7218 4.1116 PRESSAVG: 4824000 32.2603 -19.2996 30.8863 -19.2996 0.756276 3.83927 30.8863 3.83932 -40.2243 GPRESSAVG: 4824000 32.0934 -18.9536 30.5856 -19.2668 0.681758 3.53973 31.543 3.82464 -40.1191 TIMING: 4824000 CPU: 12636, 0.00260176/step Wall: 12636, 0.00260176/step, 3.74076 hours remaining, 206.453125 MB of memory in use. ENERGY: 4824000 625.0660 1884.9432 1814.5962 111.3917 -213386.9321 18210.6021 0.0000 0.0000 34631.8498 -156108.4832 299.8106 -190740.3330 -156014.8716 298.4146 -9.3563 27.5326 561390.5613 -2.4026 -2.4480 LDB: ============= START OF LOAD BALANCING ============== 12640 LDB: ============== END OF LOAD BALANCING =============== 12640 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12640 LDB: ============= START OF LOAD BALANCING ============== 12640.3 LDB: Largest compute 5785 load 0.028440 is 23.8% of average load 0.119723 LDB: Average compute 0.001363 is 1.1% of average load 0.119723 LDB: TIME 12640.3 LOAD: AVG 0.119723 MAX 0.168104 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.789 MB LDB: TIME 12640.3 LOAD: AVG 0.119723 MAX 0.168104 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: TIME 12640.3 LOAD: AVG 0.119723 MAX 0.168104 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12640.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12640.3 PRESSURE: 4825000 -177.62 -98.576 61.1937 -98.5761 -47.1849 -91.423 61.1944 -91.4218 -83.8257 GPRESSURE: 4825000 -102.633 -145.865 83.5185 -29.844 -34.3052 -6.86904 10.3909 -124.711 -78.2694 PRESSAVG: 4825000 12.5374 -25.6124 -13.1446 -25.6124 -18.1816 -10.2353 -13.1446 -10.2353 12.7236 GPRESSAVG: 4825000 12.6575 -25.6559 -13.4383 -25.8995 -18.3517 -10.3212 -13.604 -9.9201 12.6234 TIMING: 4825000 CPU: 12638.6, 0.00260865/step Wall: 12638.6, 0.00260865/step, 3.74993 hours remaining, 206.503906 MB of memory in use. ENERGY: 4825000 650.1222 1925.0349 1814.4222 119.1840 -213008.5393 18065.9166 0.0000 0.0000 34286.7396 -156147.1199 296.8229 -190433.8595 -156049.6967 298.4877 -102.8768 -71.7357 561894.0658 2.3598 2.3097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4825000 WRITING COORDINATES TO RESTART FILE AT STEP 4825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4826000 -274.102 221.745 -68.7252 221.744 -58.0946 -101.718 -68.7249 -101.717 -28.9153 GPRESSURE: 4826000 -195.849 208.061 -121.054 152.458 -89.6853 -106.856 -18.5304 -163.498 15.5141 PRESSAVG: 4826000 -33.5778 -4.12172 -14.1186 -4.1217 43.3484 -18.7486 -14.1186 -18.7486 -6.13809 GPRESSAVG: 4826000 -33.6013 -3.96127 -13.5275 -4.07662 43.4625 -18.6066 -14.3132 -18.8122 -6.03616 TIMING: 4826000 CPU: 12641.9, 0.00335054/step Wall: 12641.9, 0.00335054/step, 4.81547 hours remaining, 206.503906 MB of memory in use. ENERGY: 4826000 670.4749 1901.5329 1814.2660 115.6648 -212892.2998 18167.9390 0.0000 0.0000 34393.7820 -155828.6402 297.7496 -190222.4222 -155731.8941 298.4294 -120.3707 -90.0068 561813.6375 1.2108 1.2750 PRESSURE: 4827000 201.421 20.8781 33.0952 20.8788 -56.8504 217.774 33.0947 217.773 19.2754 GPRESSURE: 4827000 186.727 -31.6458 69.6862 -11.8291 15.2717 181.004 -24.8356 299.999 53.4097 PRESSAVG: 4827000 19.4027 3.97806 -14.2913 3.97812 -47.9416 0.972412 -14.2913 0.972404 22.7899 GPRESSAVG: 4827000 19.4184 3.70103 -14.8125 4.56795 -48.2879 1.07635 -14.2458 0.910684 22.9677 TIMING: 4827000 CPU: 12644.6, 0.00261208/step Wall: 12644.6, 0.00261208/step, 3.75341 hours remaining, 206.707031 MB of memory in use. ENERGY: 4827000 609.9818 1887.2519 1817.9867 102.2056 -213322.8692 18506.3145 0.0000 0.0000 34687.9592 -155711.1694 300.2963 -190399.1286 -155616.4738 299.3827 54.6154 85.1361 563454.2170 -1.9163 -1.9673 PRESSURE: 4828000 -232.606 3.12833 83.1369 3.12749 -166.158 18.3983 83.1374 18.3974 23.2366 GPRESSURE: 4828000 -269.094 -33.1982 81.6931 -86.3234 -94.8068 -77.2312 11.7275 82.8872 69.3631 PRESSAVG: 4828000 0.0291129 10.093 -29.9878 10.093 -18.0391 27.1266 -29.9878 27.1266 30.2596 GPRESSAVG: 4828000 0.0332204 9.9834 -29.7933 9.89782 -17.999 26.7612 -30.176 26.992 30.2371 TIMING: 4828000 CPU: 12647.2, 0.00261087/step Wall: 12647.2, 0.00261087/step, 3.75095 hours remaining, 206.707031 MB of memory in use. ENERGY: 4828000 656.2737 1874.9849 1805.5194 123.2979 -212916.4884 18105.3229 0.0000 0.0000 34551.2318 -155799.8578 299.1127 -190351.0896 -155701.7224 299.0846 -125.1756 -98.1794 562997.5329 4.0832 4.0904 LDB: ============= START OF LOAD BALANCING ============== 12651.2 LDB: ============== END OF LOAD BALANCING =============== 12651.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12651.2 LDB: ============= START OF LOAD BALANCING ============== 12651.5 LDB: Largest compute 5785 load 0.026951 is 22.5% of average load 0.119636 LDB: Average compute 0.001369 is 1.1% of average load 0.119636 LDB: TIME 12651.5 LOAD: AVG 0.119636 MAX 0.169177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 12651.5 LOAD: AVG 0.119636 MAX 0.169177 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: TIME 12651.5 LOAD: AVG 0.119636 MAX 0.169177 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: ============== END OF LOAD BALANCING =============== 12651.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12651.5 PRESSURE: 4829000 -88.1968 158.531 -15.869 158.531 10.0484 112.003 -15.8692 112.003 -259.506 GPRESSURE: 4829000 11.1018 117.388 81.7917 136.343 6.12717 75.8298 -114.537 101.024 -258.264 PRESSAVG: 4829000 26.7395 21.6695 14.3427 21.6695 -20.5523 1.23695 14.3427 1.23695 -1.87195 GPRESSAVG: 4829000 26.4593 21.7037 14.4938 21.4925 -20.1637 1.65094 14.7051 0.810486 -1.99151 TIMING: 4829000 CPU: 12649.8, 0.00259614/step Wall: 12649.8, 0.00259614/step, 3.72906 hours remaining, 205.257812 MB of memory in use. ENERGY: 4829000 604.7226 1835.8458 1814.5165 102.1700 -212752.1950 18002.4865 0.0000 0.0000 34807.9725 -155584.4811 301.3353 -190392.4536 -155488.1843 299.3309 -112.5516 -80.3452 562090.0796 1.4384 1.4347 PRESSURE: 4830000 -201.787 -237.472 -81.5855 -237.472 -257.992 -11.4861 -81.5841 -11.4851 -408.449 GPRESSURE: 4830000 -120.826 -253.606 -89.7004 -160.573 -213.639 1.3273 -95.2904 51.7794 -428.646 PRESSAVG: 4830000 -17.9875 -19.3536 -18.7074 -19.3536 5.38176 4.0752 -18.7074 4.07517 -10.8864 GPRESSAVG: 4830000 -17.9751 -19.4545 -18.9519 -19.3884 5.61808 3.92878 -18.9774 4.42375 -11.1936 TIMING: 4830000 CPU: 12652.4, 0.00258635/step Wall: 12652.4, 0.00258635/step, 3.71428 hours remaining, 205.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4830000 652.9884 1860.3253 1836.4480 116.6092 -212350.3500 17632.4498 0.0000 0.0000 34715.5094 -155536.0200 300.5348 -190251.5294 -155436.6883 299.6982 -289.4096 -254.3701 563341.7371 -7.8307 -7.8502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4830000 WRITING COORDINATES TO RESTART FILE AT STEP 4830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4831000 50.0102 133.137 32.284 133.137 88.644 35.958 32.2833 35.959 -69.9802 GPRESSURE: 4831000 14.0559 150.863 -29.9035 147.309 149.071 53.9319 116.232 -21.7259 -7.45731 PRESSAVG: 4831000 -11.1805 -8.97564 10.3297 -8.97563 14.9829 -15.4203 10.3297 -15.4203 -9.75186 GPRESSAVG: 4831000 -11.4142 -9.16331 10.547 -8.27444 15.162 -15.3361 10.3258 -15.7432 -9.70114 TIMING: 4831000 CPU: 12655, 0.00260972/step Wall: 12655, 0.00260972/step, 3.74713 hours remaining, 205.257812 MB of memory in use. ENERGY: 4831000 616.5229 1887.6106 1837.7472 99.1378 -212641.8040 17916.8576 0.0000 0.0000 34440.8058 -155843.1223 298.1567 -190283.9280 -155751.2469 299.0451 22.8913 51.8899 562215.3848 -1.9832 -1.9845 PRESSURE: 4832000 294.096 -94.6437 74.2288 -94.6427 143.448 125.118 74.2281 125.118 223.065 GPRESSURE: 4832000 336.496 -47.0462 35.1613 -66.9974 162.742 138.099 138.293 151.627 258.707 PRESSAVG: 4832000 20.1219 -7.82249 20.0748 -7.82247 23.3794 28.5069 20.0749 28.5069 -31.3824 GPRESSAVG: 4832000 20.4445 -7.40919 20.0825 -8.46417 22.9275 28.2005 20.0721 28.886 -31.3705 TIMING: 4832000 CPU: 12657.6, 0.00258986/step Wall: 12657.6, 0.00258986/step, 3.71789 hours remaining, 205.257812 MB of memory in use. ENERGY: 4832000 647.5682 1906.8276 1826.0722 103.2708 -213586.6759 18696.8424 0.0000 0.0000 34690.9143 -155715.1806 300.3219 -190406.0948 -155627.1392 299.3863 220.2032 252.6483 560719.6216 4.0396 4.0005 LDB: ============= START OF LOAD BALANCING ============== 12661.6 LDB: ============== END OF LOAD BALANCING =============== 12661.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12661.6 LDB: ============= START OF LOAD BALANCING ============== 12661.8 LDB: Largest compute 5785 load 0.026193 is 21.9% of average load 0.119673 LDB: Average compute 0.001362 is 1.1% of average load 0.119673 LDB: TIME 12661.8 LOAD: AVG 0.119673 MAX 0.173818 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.738 MB LDB: TIME 12661.8 LOAD: AVG 0.119673 MAX 0.173818 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.941 MB LDB: TIME 12661.8 LOAD: AVG 0.119673 MAX 0.173818 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12661.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12661.9 PRESSURE: 4833000 176.983 153.42 -128.315 153.419 203.471 20.6218 -128.314 20.6211 233.76 GPRESSURE: 4833000 186.838 195.029 -107.8 158.506 224.513 -31.1404 -100.06 57.2738 297.537 PRESSAVG: 4833000 -38.4241 23.1336 -46.7171 23.1335 52.8755 14.5511 -46.7171 14.5511 -7.39751 GPRESSAVG: 4833000 -38.857 23.1226 -46.7499 22.764 52.9935 14.2845 -46.6632 14.9096 -7.36245 TIMING: 4833000 CPU: 12660.2, 0.00260111/step Wall: 12660.2, 0.00260111/step, 3.73331 hours remaining, 205.859375 MB of memory in use. ENERGY: 4833000 606.8250 1850.9361 1810.6248 99.3713 -213104.4581 18401.8166 0.0000 0.0000 34593.9198 -155740.9646 299.4822 -190334.8844 -155651.1880 299.1027 204.7380 236.2959 560912.7445 2.3513 2.2580 PRESSURE: 4834000 -16.5917 -196.566 -27.3848 -196.566 -77.4286 -22.9239 -27.3859 -22.9235 -30.3535 GPRESSURE: 4834000 1.6703 -233.224 -44.5834 -179.885 -33.8412 -4.63802 -25.2186 -44.9537 1.77477 PRESSAVG: 4834000 16.4487 -10.3876 -26.045 -10.3876 31.7361 -7.84946 -26.045 -7.84946 -26.4213 GPRESSAVG: 4834000 16.5816 -10.6652 -25.4815 -9.52577 32.0403 -7.50334 -26.3383 -8.23584 -26.793 TIMING: 4834000 CPU: 12662.7, 0.00258405/step Wall: 12662.7, 0.00258405/step, 3.70811 hours remaining, 206.062500 MB of memory in use. ENERGY: 4834000 611.2743 1854.2583 1867.6367 100.4276 -212402.8782 17953.7526 0.0000 0.0000 34576.9915 -155438.5372 299.3357 -190015.5286 -155337.8424 299.3274 -41.4579 -10.1320 563052.5023 7.2545 7.2763 PRESSURE: 4835000 -282.861 75.2418 -75.3745 75.2429 -269.665 15.5846 -75.3743 15.5849 78.9451 GPRESSURE: 4835000 -259.16 44.7443 -48.9802 29.9565 -253.874 -28.7243 -69.1495 -2.1894 138.526 PRESSAVG: 4835000 -7.06704 -22.6772 1.82936 -22.6772 -38.2774 11.0482 1.82936 11.0482 33.1447 GPRESSAVG: 4835000 -6.96559 -22.443 1.80682 -23.302 -38.3037 10.9557 2.10441 10.8453 33.2055 TIMING: 4835000 CPU: 12665.3, 0.00259256/step Wall: 12665.3, 0.00259256/step, 3.7196 hours remaining, 206.062500 MB of memory in use. ENERGY: 4835000 628.0048 1845.6879 1862.5061 101.6112 -212338.2775 17809.8034 0.0000 0.0000 34562.3491 -155528.3149 299.2089 -190090.6641 -155427.7540 299.8033 -157.8601 -124.8359 563383.2839 -4.0666 -4.0213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4835000 WRITING VELOCITIES TO RESTART FILE AT STEP 4835000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4835000 WRITING COORDINATES TO RESTART FILE AT STEP 4835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4836000 -135.954 -153.464 -42.1726 -153.464 21.4222 45.3956 -42.1718 45.3958 -107.787 GPRESSURE: 4836000 -62.8148 -52.6124 -25.0042 -140.905 -14.5716 68.7395 -99.0795 -35.5899 -49.9605 PRESSAVG: 4836000 -12.7076 11.1126 -24.9684 11.1126 13.9085 5.18879 -24.9685 5.18878 21.2124 GPRESSAVG: 4836000 -12.5455 10.9189 -24.8251 11.1294 13.8718 5.33959 -25.3837 5.10123 21.2454 TIMING: 4836000 CPU: 12668.2, 0.00287255/step Wall: 12668.2, 0.00287255/step, 4.12051 hours remaining, 206.062500 MB of memory in use. ENERGY: 4836000 674.6840 1904.2712 1826.4740 103.2705 -212445.1442 18071.4648 0.0000 0.0000 34412.7444 -155452.2352 297.9138 -189864.9796 -155354.3927 299.2186 -74.1063 -42.4490 563301.0313 7.4711 7.5239 LDB: ============= START OF LOAD BALANCING ============== 12672.2 LDB: ============== END OF LOAD BALANCING =============== 12672.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12672.2 LDB: ============= START OF LOAD BALANCING ============== 12672.5 LDB: Largest compute 5785 load 0.027283 is 22.8% of average load 0.119648 LDB: Average compute 0.001364 is 1.1% of average load 0.119648 LDB: TIME 12672.5 LOAD: AVG 0.119648 MAX 0.167961 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 12672.5 LOAD: AVG 0.119648 MAX 0.167961 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: TIME 12672.5 LOAD: AVG 0.119648 MAX 0.167961 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: ============== END OF LOAD BALANCING =============== 12672.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12672.5 PRESSURE: 4837000 23.3915 -98.3695 -36.6159 -98.3685 -42.45 -35.8924 -36.6161 -35.8923 -19.8579 GPRESSURE: 4837000 10.4077 -67.7643 -93.7171 -112.61 51.3697 76.6854 29.695 -155.806 -12.6206 PRESSAVG: 4837000 -12.1857 -31.0288 16.2365 -31.0288 22.3934 -11.253 16.2364 -11.253 5.99856 GPRESSAVG: 4837000 -12.0962 -31.1389 15.7032 -31.0911 22.1394 -11.0703 17.2931 -11.196 6.04454 TIMING: 4837000 CPU: 12670.8, 0.00260314/step Wall: 12670.8, 0.00260314/step, 3.73334 hours remaining, 205.656250 MB of memory in use. ENERGY: 4837000 647.0465 1910.4633 1837.2626 115.1265 -212489.8366 18168.1731 0.0000 0.0000 34580.6357 -155231.1289 299.3672 -189811.7647 -155137.2776 300.3458 -12.9721 16.3856 563831.6326 5.4021 5.3626 PRESSURE: 4838000 -16.0552 182.048 -40.0849 182.047 45.8311 -91.7792 -40.0854 -91.7795 297.62 GPRESSURE: 4838000 82.209 215.078 19.76 125.4 83.7129 -96.4762 -17.339 -84.2187 259.943 PRESSAVG: 4838000 -12.5891 25.6329 7.02386 25.6329 -33.1386 -3.31642 7.02387 -3.31643 73.6848 GPRESSAVG: 4838000 -12.3015 26.1169 7.94064 26.2467 -33.338 -3.18298 6.2367 -3.57823 73.5754 TIMING: 4838000 CPU: 12673.4, 0.00260453/step Wall: 12673.4, 0.00260453/step, 3.73461 hours remaining, 205.957031 MB of memory in use. ENERGY: 4838000 635.3048 1912.3885 1838.2302 106.2737 -213234.0707 18343.6245 0.0000 0.0000 34650.6510 -155747.5980 299.9733 -190398.2489 -155654.8998 300.0381 109.1318 141.9550 561236.5146 9.3190 9.3119 PRESSURE: 4839000 152.104 99.0035 71.1564 99.0035 100.467 36.7392 71.156 36.7403 -57.0071 GPRESSURE: 4839000 129.923 19.3576 89.9849 216.423 121.206 -29.8399 23.1051 88.0457 36.3758 PRESSAVG: 4839000 -8.04096 22.6199 0.747447 22.6199 42.6165 -7.03282 0.747468 -7.03282 -22.1409 GPRESSAVG: 4839000 -8.56559 21.9547 -0.366226 22.7059 43.0064 -7.19298 1.11531 -6.85602 -22.0241 TIMING: 4839000 CPU: 12676, 0.00260078/step Wall: 12676, 0.00260078/step, 3.7285 hours remaining, 206.160156 MB of memory in use. ENERGY: 4839000 645.6949 1920.7053 1825.2651 109.0124 -213307.7819 18402.3523 0.0000 0.0000 34870.1105 -155534.6414 301.8732 -190404.7519 -155436.2433 300.1350 65.1881 95.8347 561260.3463 4.1449 4.1389 PRESSURE: 4840000 -363.577 -62.4344 14.6936 -62.4345 -95.3016 -54.0977 14.6925 -54.0979 -236.379 GPRESSURE: 4840000 -338.573 -83.6348 -22.9429 -45.505 -112.272 -42.2373 -43.7937 -54.0419 -142.504 PRESSAVG: 4840000 -7.81474 5.44168 1.03374 5.44169 -28.817 -25.9791 1.03374 -25.9791 18.1224 GPRESSAVG: 4840000 -7.51377 6.12486 1.01663 5.15702 -29.1252 -26.2049 0.705814 -26.3863 18.2315 TIMING: 4840000 CPU: 12678.6, 0.00259955/step Wall: 12678.6, 0.00259955/step, 3.72603 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4840000 638.9169 1960.5826 1826.8941 115.2341 -212833.9412 17898.5742 0.0000 0.0000 34584.4746 -155809.2648 299.4005 -190393.7394 -155718.4296 299.8973 -231.7527 -197.7830 562414.0194 -6.1698 -6.1358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4840000 WRITING COORDINATES TO RESTART FILE AT STEP 4840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12682.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12682.8 LDB: =============== DONE WITH MIGRATION ================ 12682.8 LDB: ============= START OF LOAD BALANCING ============== 12683.1 LDB: Largest compute 5785 load 0.028215 is 23.6% of average load 0.119679 LDB: Average compute 0.001364 is 1.1% of average load 0.119679 LDB: TIME 12683.1 LOAD: AVG 0.119679 MAX 0.171532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.805 MB LDB: TIME 12683.1 LOAD: AVG 0.119679 MAX 0.171532 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.875 MB LDB: TIME 12683.1 LOAD: AVG 0.119679 MAX 0.171532 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.875 MB LDB: ============== END OF LOAD BALANCING =============== 12683.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12683.1 PRESSURE: 4841000 68.4684 -72.7529 59.0415 -72.7526 247.891 -2.13449 59.0414 -2.13634 57.0722 GPRESSURE: 4841000 143.959 -132.692 45.8045 -93.0666 250.211 123.592 109.114 -59.7027 89.6052 PRESSAVG: 4841000 -9.66198 -16.5561 27.8552 -16.5562 -9.70049 -41.583 27.8552 -41.583 16.0967 GPRESSAVG: 4841000 -9.63105 -16.9745 27.7208 -16.5069 -9.78628 -41.7029 28.0901 -41.4302 16.4119 TIMING: 4841000 CPU: 12681.4, 0.00276997/step Wall: 12681.4, 0.00276997/step, 3.96952 hours remaining, 206.035156 MB of memory in use. ENERGY: 4841000 628.6251 1946.3387 1810.7599 122.4694 -213004.3519 18355.4003 0.0000 0.0000 34311.6597 -155829.0988 297.0387 -190140.7585 -155742.5986 298.8800 124.4773 161.2582 561773.1153 -1.0886 -1.0018 PRESSURE: 4842000 -62.033 81.8703 -179.628 81.8711 -257.988 -31.824 -179.628 -31.8255 -195.916 GPRESSURE: 4842000 -39.8503 82.9365 -70.2162 68.1254 -163.498 26.7545 -185.281 -139.546 -214.472 PRESSAVG: 4842000 55.7418 -26.9152 -13.8984 -26.9152 -12.6609 23.6353 -13.8984 23.6353 -54.9684 GPRESSAVG: 4842000 55.6459 -26.7489 -13.2527 -26.8073 -12.6692 24.0764 -14.1353 23.4792 -55.0137 TIMING: 4842000 CPU: 12684, 0.00260059/step Wall: 12684, 0.00260059/step, 3.72606 hours remaining, 206.238281 MB of memory in use. ENERGY: 4842000 673.4850 1855.7812 1809.0362 89.7306 -212814.9839 17877.4569 0.0000 0.0000 34601.0816 -155908.4125 299.5442 -190509.4941 -155813.6992 298.6351 -171.9789 -139.2734 562172.9083 -3.9625 -4.0124 PRESSURE: 4843000 -155.489 -82.1109 48.8916 -82.1106 -254.904 133.709 48.8919 133.71 -162.26 GPRESSURE: 4843000 -83.4789 -129.303 -17.3841 -16.404 -253.972 128.663 -13.6542 114.104 -130.908 PRESSAVG: 4843000 8.23451 -14.2812 7.74196 -14.2812 -17.4753 15.778 7.74199 15.778 -4.10476 GPRESSAVG: 4843000 8.26004 -14.7158 7.48501 -14.1267 -17.6063 15.7541 7.47307 15.8944 -4.23625 TIMING: 4843000 CPU: 12686.6, 0.00259587/step Wall: 12686.6, 0.00259587/step, 3.71858 hours remaining, 206.238281 MB of memory in use. ENERGY: 4843000 641.5748 1852.9469 1828.8777 119.4643 -212923.8356 18042.0335 0.0000 0.0000 34485.8410 -155953.0974 298.5466 -190438.9384 -155854.9752 299.0356 -190.8840 -156.1195 564165.6567 -4.4485 -4.5275 PRESSURE: 4844000 -105.387 14.5614 -141.236 14.5619 16.0325 86.3687 -141.237 86.3689 -113.908 GPRESSURE: 4844000 -58.3212 11.8964 -61.6621 38.7681 33.6391 138.227 -141.004 121.549 -86.2401 PRESSAVG: 4844000 -22.2845 0.359961 4.00217 0.359955 -16.6806 32.3708 4.00216 32.3709 40.2104 GPRESSAVG: 4844000 -22.1236 0.862738 4.59459 0.154323 -17.0877 32.3237 4.23566 32.4242 40.4328 TIMING: 4844000 CPU: 12689.2, 0.00259558/step Wall: 12689.2, 0.00259558/step, 3.71744 hours remaining, 206.238281 MB of memory in use. ENERGY: 4844000 634.5827 1844.3555 1815.6816 102.9876 -212577.5408 17829.4277 0.0000 0.0000 34549.5006 -155801.0051 299.0977 -190350.5057 -155706.7742 299.0210 -67.7541 -36.9740 561659.4859 0.4151 0.4072 LDB: ============= START OF LOAD BALANCING ============== 12693.2 LDB: ============== END OF LOAD BALANCING =============== 12693.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12693.2 LDB: ============= START OF LOAD BALANCING ============== 12693.5 LDB: Largest compute 5785 load 0.028824 is 24.1% of average load 0.119605 LDB: Average compute 0.001367 is 1.1% of average load 0.119605 LDB: TIME 12693.5 LOAD: AVG 0.119605 MAX 0.16713 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.48 MB LDB: TIME 12693.5 LOAD: AVG 0.119605 MAX 0.16713 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.48 MB LDB: TIME 12693.5 LOAD: AVG 0.119605 MAX 0.16713 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12693.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12693.5 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4845000 WRITING COORDINATES TO RESTART FILE AT STEP 4845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4845000 110.44 144.052 -23.7774 144.052 88.2283 -14.6512 -23.7781 -14.6499 40.6219 GPRESSURE: 4845000 140.438 224.002 -47.7989 12.573 122.52 -44.6968 -48.5411 -40.2832 78.2591 PRESSAVG: 4845000 -15.3412 37.1841 -42.1646 37.1842 -21.1699 -8.75553 -42.1647 -8.75551 18.7434 GPRESSAVG: 4845000 -15.5233 36.9912 -42.73 36.8469 -20.8423 -9.32817 -41.8856 -8.61239 18.6941 TIMING: 4845000 CPU: 12691.8, 0.00262875/step Wall: 12691.8, 0.00262875/step, 3.76422 hours remaining, 204.671875 MB of memory in use. ENERGY: 4845000 623.8424 1853.6445 1829.6264 106.0897 -212536.4311 18164.7916 0.0000 0.0000 34379.1447 -155579.2919 297.6229 -189958.4366 -155484.2297 299.5258 79.7634 113.7391 562007.6673 -5.9226 -5.8905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4845000 PRESSURE: 4846000 -2.37761 78.0614 -147.879 78.0615 -263.169 -56.7103 -147.879 -56.7127 -56.1068 GPRESSURE: 4846000 36.6929 115.835 -130.726 107.485 -224.741 -64.5905 -124.745 -66.6405 -37.7068 PRESSAVG: 4846000 -37.1818 -8.87383 -4.53244 -8.87379 -22.7471 33.5145 -4.53244 33.5146 69.1155 GPRESSAVG: 4846000 -37.0983 -9.01548 -4.02898 -8.69687 -22.9917 34.0151 -4.33913 33.0245 69.155 TIMING: 4846000 CPU: 12694.4, 0.00260943/step Wall: 12694.4, 0.00260943/step, 3.73583 hours remaining, 204.710938 MB of memory in use. ENERGY: 4846000 635.5034 1912.4541 1813.0085 101.5173 -213021.0568 18081.2576 0.0000 0.0000 34613.5810 -155863.7349 299.6524 -190477.3159 -155768.0198 299.1460 -107.2177 -75.2515 563357.4226 3.0622 3.0217 PRESSURE: 4847000 -210.448 211.533 -109.034 211.533 108.212 -79.0314 -109.034 -79.033 67.8644 GPRESSURE: 4847000 -209.15 215.2 -111.858 212.87 107.905 -16.7947 -150.886 -131.123 164.196 PRESSAVG: 4847000 -1.00284 23.8466 -16.043 23.8466 -46.0732 6.93231 -16.043 6.93234 41.8628 GPRESSAVG: 4847000 -0.824112 23.9838 -16.3864 24.2173 -46.0447 6.36166 -15.8769 7.25027 41.911 TIMING: 4847000 CPU: 12697, 0.00259785/step Wall: 12697, 0.00259785/step, 3.71853 hours remaining, 204.710938 MB of memory in use. ENERGY: 4847000 606.8266 1898.9287 1846.9353 109.4648 -212108.1093 17840.7032 0.0000 0.0000 34503.4794 -155301.7713 298.6993 -189805.2508 -155202.6982 299.6996 -11.4573 20.9837 561004.2954 -1.7377 -1.6526 PRESSURE: 4848000 -48.7491 35.8512 79.7935 35.8503 -181.481 -13.4416 79.7932 -13.443 -211.572 GPRESSURE: 4848000 -25.2851 58.3906 142.443 -26.8517 -125.276 -31.5097 -65.2417 -57.7288 -176.223 PRESSAVG: 4848000 19.6691 24.4893 -1.32346 24.4892 -3.28601 -30.2008 -1.32345 -30.2008 -3.65449 GPRESSAVG: 4848000 19.628 23.9995 -0.980407 24.4771 -3.13892 -29.8557 -1.87137 -29.6998 -3.76271 TIMING: 4848000 CPU: 12699.6, 0.00261078/step Wall: 12699.6, 0.00261078/step, 3.73631 hours remaining, 204.710938 MB of memory in use. ENERGY: 4848000 636.9803 1906.0243 1819.9995 111.9404 -212670.7390 17999.1402 0.0000 0.0000 34666.4953 -155530.1589 300.1105 -190196.6542 -155433.7364 300.1725 -147.2673 -108.9280 562572.1540 4.2429 4.2421 LDB: ============= START OF LOAD BALANCING ============== 12703.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12703.7 LDB: =============== DONE WITH MIGRATION ================ 12703.7 LDB: ============= START OF LOAD BALANCING ============== 12703.9 LDB: Largest compute 5785 load 0.029708 is 24.8% of average load 0.119732 LDB: Average compute 0.001360 is 1.1% of average load 0.119732 LDB: TIME 12703.9 LOAD: AVG 0.119732 MAX 0.167976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.711 MB LDB: TIME 12703.9 LOAD: AVG 0.119732 MAX 0.167976 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.711 MB LDB: TIME 12703.9 LOAD: AVG 0.119732 MAX 0.167976 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12703.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12703.9 PRESSURE: 4849000 -175.63 101.241 -206.177 101.24 -329.727 93.1119 -206.178 93.1102 -111.385 GPRESSURE: 4849000 -163.151 38.1125 -292.85 92.4223 -248.437 68.44 -86.8983 84.0946 -114.634 PRESSAVG: 4849000 7.33584 16.3601 -0.220264 16.3602 -8.15165 -15.774 -0.220267 -15.774 -3.03904 GPRESSAVG: 4849000 7.49168 17.0204 -0.508621 16.4947 -8.19466 -16.086 0.226586 -15.2723 -2.93969 TIMING: 4849000 CPU: 12702.2, 0.00262935/step Wall: 12702.2, 0.00262935/step, 3.76216 hours remaining, 204.710938 MB of memory in use. ENERGY: 4849000 651.9516 1943.2159 1830.0015 107.3027 -212404.7396 17860.5197 0.0000 0.0000 34482.1450 -155529.6032 298.5146 -190011.7482 -155429.5581 299.9275 -205.5804 -175.4073 564113.9452 -1.2850 -1.2142 PRESSURE: 4850000 68.326 118.143 99.0115 118.143 -50.9682 -6.92564 99.0128 -6.92339 176.061 GPRESSURE: 4850000 129.24 30.7499 66.4618 157.688 -31.0561 -98.0249 148.837 79.0358 197.138 PRESSAVG: 4850000 -4.87451 1.02728 1.89099 1.02727 8.8733 -12.0256 1.89094 -12.0255 4.40024 GPRESSAVG: 4850000 -5.25022 0.9059 2.33464 0.983721 9.04387 -11.7209 2.03293 -12.3155 4.56343 TIMING: 4850000 CPU: 12704.9, 0.00261856/step Wall: 12704.9, 0.00261856/step, 3.746 hours remaining, 204.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4850000 647.9162 1919.9075 1833.5145 102.4533 -212870.6345 18365.9993 0.0000 0.0000 34385.4398 -155615.4038 297.6774 -190000.8437 -155522.4201 299.2081 64.4728 98.4408 562199.2333 2.7997 2.7857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4850000 WRITING COORDINATES TO RESTART FILE AT STEP 4850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4851000 53.0901 -83.2927 -145.463 -83.2937 80.95 -99.131 -145.464 -99.1313 145.98 GPRESSURE: 4851000 106.7 -91.1602 -154.888 -94.5475 68.338 -95.3207 -121.571 -206.809 204.422 PRESSAVG: 4851000 25.9266 17.0868 -10.2188 17.0867 -26.8325 -17.0966 -10.2188 -17.0966 -2.99807 GPRESSAVG: 4851000 25.977 17.3589 -10.2506 16.9529 -26.8793 -17.3188 -10.5423 -17.2272 -2.81173 TIMING: 4851000 CPU: 12707.8, 0.00289214/step Wall: 12707.8, 0.00289214/step, 4.13656 hours remaining, 204.710938 MB of memory in use. ENERGY: 4851000 627.8053 1936.2002 1806.2964 116.4657 -213165.8974 18344.9835 0.0000 0.0000 34290.7511 -156043.3953 296.8577 -190334.1464 -155947.7599 299.4656 93.3400 126.4867 561916.6817 -1.3013 -1.2380 PRESSURE: 4852000 214.22 84.7244 147.816 84.7249 42.0741 185.701 147.816 185.7 -46.896 GPRESSURE: 4852000 124.754 115.711 210.097 80.5369 153.966 217.722 136.278 101.23 20.6355 PRESSAVG: 4852000 17.3757 -18.1745 1.58084 -18.1745 -32.0519 2.1992 1.58086 2.1992 22.4603 GPRESSAVG: 4852000 17.6643 -18.2929 1.47378 -17.836 -31.7382 2.12852 1.76003 1.84881 22.0336 TIMING: 4852000 CPU: 12710.4, 0.0026094/step Wall: 12710.4, 0.0026094/step, 3.73144 hours remaining, 204.710938 MB of memory in use. ENERGY: 4852000 595.2158 1910.4701 1822.9007 106.5033 -213391.1312 18337.9307 0.0000 0.0000 34594.4288 -156023.6818 299.4866 -190618.1107 -155921.2524 298.9885 69.7992 99.7854 560679.8072 2.5947 2.6532 LDB: ============= START OF LOAD BALANCING ============== 12714.4 LDB: ============== END OF LOAD BALANCING =============== 12714.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12714.4 LDB: ============= START OF LOAD BALANCING ============== 12714.7 LDB: Largest compute 5785 load 0.029254 is 24.4% of average load 0.119667 LDB: Average compute 0.001363 is 1.1% of average load 0.119667 LDB: TIME 12714.7 LOAD: AVG 0.119667 MAX 0.168138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 12714.7 LOAD: AVG 0.119667 MAX 0.168138 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.707 MB LDB: TIME 12714.7 LOAD: AVG 0.119667 MAX 0.168138 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12714.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12714.7 PRESSURE: 4853000 81.5676 -57.2105 78.329 -57.2107 39.087 91.1563 78.33 91.1562 -101.069 GPRESSURE: 4853000 127.24 -51.111 40.3463 20.1323 74.5192 146.063 78.6874 39.4041 -82.8764 PRESSAVG: 4853000 -0.576785 -21.1792 41.5645 -21.1792 0.296886 22.3827 41.5645 22.3827 -0.26884 GPRESSAVG: 4853000 -0.498473 -21.1714 41.4027 -21.1498 -0.195134 21.966 41.4036 22.8252 -0.0367682 TIMING: 4853000 CPU: 12713, 0.00261862/step Wall: 12713, 0.00261862/step, 3.7439 hours remaining, 206.988281 MB of memory in use. ENERGY: 4853000 662.7531 1942.6039 1805.7285 105.2196 -213449.2755 18329.9655 0.0000 0.0000 34367.1127 -156235.8922 297.5187 -190603.0049 -156140.3511 298.1484 6.5284 39.6276 560776.9655 -0.1829 -0.2435 PRESSURE: 4854000 28.8242 41.2664 4.10896 41.266 53.9707 75.3016 4.11002 75.3016 -11.9654 GPRESSURE: 4854000 24.0475 68.6957 25.808 -5.90778 53.4783 48.1632 36.4596 27.9558 88.7686 PRESSAVG: 4854000 10.7966 0.0725521 36.3827 0.0725795 -28.9965 -10.1908 36.3827 -10.1908 29.7152 GPRESSAVG: 4854000 10.8644 0.127208 36.3323 -0.234282 -29.1061 -10.0471 36.5123 -10.3537 29.6696 TIMING: 4854000 CPU: 12715.6, 0.00260471/step Wall: 12715.6, 0.00260471/step, 3.72328 hours remaining, 207.453125 MB of memory in use. ENERGY: 4854000 636.1447 1923.7620 1811.7931 104.1904 -213266.8074 18230.1175 0.0000 0.0000 34509.1304 -156051.6693 298.7482 -190560.7996 -155962.9522 298.4624 23.6098 55.4315 561248.3909 3.8384 3.8093 PRESSURE: 4855000 21.0677 -101.862 130.6 -101.861 -251.919 19.3526 130.601 19.3518 -91.8649 GPRESSURE: 4855000 26.0334 -44.5119 125.142 -108.409 -210.515 43.6745 169.593 52.8235 -48.7615 PRESSAVG: 4855000 39.7975 -8.38983 8.12989 -8.3898 12.3324 -23.8289 8.12986 -23.8289 -56.1886 GPRESSAVG: 4855000 39.4279 -8.08282 7.81942 -8.31235 12.3198 -23.8507 7.92277 -23.4858 -56.0561 TIMING: 4855000 CPU: 12718.2, 0.00260908/step Wall: 12718.2, 0.00260908/step, 3.72881 hours remaining, 207.695312 MB of memory in use. ENERGY: 4855000 644.7724 1887.9995 1834.2118 103.6719 -213084.6579 18043.5354 0.0000 0.0000 34392.3131 -156178.1538 297.7369 -190570.4668 -156088.6278 298.2829 -107.5722 -77.7476 561140.5309 -1.3529 -1.4361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4855000 WRITING VELOCITIES TO RESTART FILE AT STEP 4855000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4855000 WRITING COORDINATES TO RESTART FILE AT STEP 4855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4856000 95.3303 60.5927 47.9671 60.5927 142.79 45.0225 47.9652 45.0221 -48.0092 GPRESSURE: 4856000 120.894 168.536 11.9776 57.867 142.852 74.2912 105.516 57.79 26.1946 PRESSAVG: 4856000 31.4424 -2.68586 3.55772 -2.68587 -9.37441 -38.8734 3.55775 -38.8734 -28.3402 GPRESSAVG: 4856000 31.5754 -3.21113 3.93686 -2.59081 -9.62328 -38.5614 3.63724 -38.8482 -28.3605 TIMING: 4856000 CPU: 12720.9, 0.00266994/step Wall: 12720.9, 0.00266994/step, 3.81505 hours remaining, 207.695312 MB of memory in use. ENERGY: 4856000 619.0866 1920.3328 1823.8601 118.9949 -213592.4135 18381.1537 0.0000 0.0000 34479.6428 -156249.3426 298.4929 -190728.9854 -156152.4425 298.1322 63.3705 96.6470 562017.4948 -2.0907 -2.1361 LDB: ============= START OF LOAD BALANCING ============== 12724.9 LDB: ============== END OF LOAD BALANCING =============== 12724.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12724.9 LDB: ============= START OF LOAD BALANCING ============== 12725.2 LDB: Largest compute 5785 load 0.029579 is 24.7% of average load 0.119649 LDB: Average compute 0.001366 is 1.1% of average load 0.119649 LDB: TIME 12725.2 LOAD: AVG 0.119649 MAX 0.164767 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.805 MB LDB: TIME 12725.2 LOAD: AVG 0.119649 MAX 0.164767 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: TIME 12725.2 LOAD: AVG 0.119649 MAX 0.164767 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: ============== END OF LOAD BALANCING =============== 12725.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12725.2 PRESSURE: 4857000 68.0065 -37.4608 92.5743 -37.4605 -110.612 24.2452 92.5748 24.2448 -243.676 GPRESSURE: 4857000 100.751 -66.6673 187.148 -55.3199 -16.243 58.134 83.2881 0.861294 -262.296 PRESSAVG: 4857000 -25.6911 -11.1775 8.87301 -11.1775 11.4397 -24.7935 8.873 -24.7935 10.2426 GPRESSAVG: 4857000 -25.5328 -11.4805 8.98565 -11.1629 11.4798 -24.9857 8.73136 -25.1333 9.93518 TIMING: 4857000 CPU: 12723.5, 0.00261948/step Wall: 12723.5, 0.00261948/step, 3.74222 hours remaining, 206.062500 MB of memory in use. ENERGY: 4857000 623.6222 1890.2360 1840.4668 111.2056 -212757.6943 17950.0137 0.0000 0.0000 34371.0683 -155971.0817 297.5530 -190342.1499 -155879.1901 297.9520 -95.4270 -59.2627 561157.2753 -1.3363 -1.3726 PRESSURE: 4858000 -77.8823 -46.4712 26.6696 -46.4711 53.1255 -14.1932 26.6704 -14.1931 271.797 GPRESSURE: 4858000 -67.8468 -84.4596 -34.5244 -2.80038 93.5226 52.2938 48.8519 -69.7989 311.007 PRESSAVG: 4858000 -0.734798 -19.3347 17.8036 -19.3347 25.7661 -24.7076 17.8036 -24.7076 -17.0728 GPRESSAVG: 4858000 -0.714935 -19.0361 17.2645 -19.3172 25.6981 -24.6413 18.1842 -24.4801 -16.7425 TIMING: 4858000 CPU: 12726.1, 0.00261348/step Wall: 12726.1, 0.00261348/step, 3.73292 hours remaining, 206.121094 MB of memory in use. ENERGY: 4858000 628.5835 1886.8477 1856.1478 113.4298 -213027.1739 18277.5517 0.0000 0.0000 34459.8206 -155804.7927 298.3213 -190264.6133 -155697.9091 299.1841 82.3469 112.2275 562518.0215 2.6528 2.7469 PRESSURE: 4859000 -140.961 65.91 -43.1906 65.9093 -49.5934 93.1886 -43.1907 93.1885 -266.386 GPRESSURE: 4859000 -60.3341 -23.3226 19.8784 42.5808 -18.3383 130.983 -41.2744 88.9536 -274.487 PRESSAVG: 4859000 -35.4924 4.61076 -30.4266 4.61077 38.9296 6.88286 -30.4266 6.88289 20.224 GPRESSAVG: 4859000 -35.6649 4.6182 -29.9983 4.91053 39.1397 6.46303 -30.5494 6.84422 20.1531 TIMING: 4859000 CPU: 12728.7, 0.00261304/step Wall: 12728.7, 0.00261304/step, 3.73156 hours remaining, 206.187500 MB of memory in use. ENERGY: 4859000 620.6981 1962.2703 1836.8215 95.2806 -212125.5687 17796.7943 0.0000 0.0000 34372.3642 -155441.3399 297.5642 -189813.7040 -155338.4151 299.7228 -152.3133 -117.7198 563718.7601 7.8871 7.8760 PRESSURE: 4860000 -0.54296 -43.2002 127.884 -43.2001 -82.1801 -210.438 127.883 -210.439 4.00366 GPRESSURE: 4860000 31.3783 -44.0826 131.743 -98.6999 -37.7465 -163.291 93.2983 -172.266 31.1886 PRESSAVG: 4860000 10.0208 17.7127 -9.64108 17.7127 -0.650218 -33.5979 -9.64111 -33.5979 9.02772 GPRESSAVG: 4860000 10.028 17.5951 -9.92626 17.447 -0.300882 -32.951 -9.6813 -33.5541 8.8576 TIMING: 4860000 CPU: 12731.3, 0.0026154/step Wall: 12731.3, 0.0026154/step, 3.73421 hours remaining, 206.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4860000 633.4863 1909.7755 1818.7916 109.9388 -212929.1780 18237.8166 0.0000 0.0000 34733.4745 -155485.8947 300.6904 -190219.3692 -155382.0185 299.9709 -26.2398 8.2734 563448.2998 6.1328 6.1949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4860000 WRITING COORDINATES TO RESTART FILE AT STEP 4860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12735.4 LDB: ============== END OF LOAD BALANCING =============== 12735.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12735.4 LDB: ============= START OF LOAD BALANCING ============== 12735.7 LDB: Largest compute 5785 load 0.029732 is 24.9% of average load 0.119644 LDB: Average compute 0.001360 is 1.1% of average load 0.119644 LDB: TIME 12735.7 LOAD: AVG 0.119644 MAX 0.166748 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.711 MB LDB: TIME 12735.7 LOAD: AVG 0.119644 MAX 0.166748 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.715 MB LDB: TIME 12735.7 LOAD: AVG 0.119644 MAX 0.166748 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12735.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12735.7 PRESSURE: 4861000 252.671 11.0264 160.155 11.0256 107.169 -19.614 160.154 -19.6135 161.736 GPRESSURE: 4861000 239.713 15.0193 109.302 111.536 194.425 -12.1095 151.991 -68.5039 180.331 PRESSAVG: 4861000 -37.541 -6.9901 2.12352 -6.99012 9.71529 -9.84318 2.12356 -9.84317 33.6995 GPRESSAVG: 4861000 -37.3932 -6.7184 1.92526 -7.27811 9.51478 -9.73047 1.58401 -10.3388 33.7313 TIMING: 4861000 CPU: 12734, 0.00264495/step Wall: 12734, 0.00264495/step, 3.77566 hours remaining, 204.710938 MB of memory in use. ENERGY: 4861000 638.7438 1867.6739 1852.7701 103.6532 -213414.6008 18488.9234 0.0000 0.0000 34635.0612 -155827.7752 299.8384 -190462.8364 -155724.9307 299.4262 173.8587 204.8231 560921.2598 1.9579 1.9510 PRESSURE: 4862000 34.3386 -99.5904 90.5008 -99.5914 -19.5838 103.12 90.4997 103.118 167.299 GPRESSURE: 4862000 110.413 -28.813 94.4251 -111.185 59.8503 69.1941 52.3998 149.537 88.9539 PRESSAVG: 4862000 -10.4924 -13.0222 6.95988 -13.0221 -18.8881 12.0068 6.9599 12.0069 7.31026 GPRESSAVG: 4862000 -10.5127 -13.1864 6.88326 -12.8238 -18.7947 11.6523 7.3505 12.4344 7.46337 TIMING: 4862000 CPU: 12736.6, 0.00261138/step Wall: 12736.6, 0.00261138/step, 3.72702 hours remaining, 204.710938 MB of memory in use. ENERGY: 4862000 626.3393 1821.0510 1847.1768 97.6697 -212753.4807 18335.2705 0.0000 0.0000 34375.7996 -155650.1738 297.5939 -190025.9734 -155557.4373 299.2576 60.6845 86.4058 562987.4627 -7.3567 -7.2813 PRESSURE: 4863000 -127.709 -123.663 -6.66824 -123.663 -96.6861 15.7295 -6.67025 15.7291 57.8987 GPRESSURE: 4863000 -16.8571 -222.7 -42.5115 -135.027 -105.352 -31.3066 72.3995 20.7249 55.4008 PRESSAVG: 4863000 15.4904 19.1 11.1665 19.0999 -36.1916 -14.1559 11.1664 -14.1559 22.331 GPRESSAVG: 4863000 15.5668 19.153 11.7818 19.0121 -36.4184 -14.2554 10.6705 -14.0268 22.7037 TIMING: 4863000 CPU: 12739.2, 0.00260579/step Wall: 12739.2, 0.00260579/step, 3.71831 hours remaining, 204.914062 MB of memory in use. ENERGY: 4863000 624.6762 1912.4142 1833.7670 105.4840 -212582.0201 18118.7164 0.0000 0.0000 34524.1859 -155462.7764 298.8785 -189986.9623 -155372.8743 299.3779 -55.4988 -22.2693 562192.0252 0.5433 0.6174 PRESSURE: 4864000 2.35373 -112.31 118.205 -112.309 140.057 23.3703 118.205 23.3696 -48.9633 GPRESSURE: 4864000 32.5329 -112.202 153.862 -122.733 204.015 58.7006 139.35 -5.5836 -42.8272 PRESSAVG: 4864000 -25.6695 8.40063 -4.58503 8.40064 14.6215 3.85351 -4.58504 3.85352 -0.492202 GPRESSAVG: 4864000 -25.5746 8.51014 -4.75321 8.72905 14.5562 4.1468 -4.22892 3.6143 -0.697242 TIMING: 4864000 CPU: 12741.8, 0.00259815/step Wall: 12741.8, 0.00259815/step, 3.7067 hours remaining, 204.914062 MB of memory in use. ENERGY: 4864000 659.9137 1805.9320 1837.5765 95.2874 -213248.9244 18391.7339 0.0000 0.0000 34794.9625 -155663.5183 301.2227 -190458.4808 -155563.7891 299.3385 31.1491 64.5737 561763.8646 -3.8467 -3.9052 LDB: ============= START OF LOAD BALANCING ============== 12745.8 LDB: ============== END OF LOAD BALANCING =============== 12745.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12745.8 LDB: ============= START OF LOAD BALANCING ============== 12746.1 LDB: Largest compute 5785 load 0.030018 is 25.1% of average load 0.119590 LDB: Average compute 0.001364 is 1.1% of average load 0.119590 LDB: TIME 12746.1 LOAD: AVG 0.11959 MAX 0.166371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 12746.1 LOAD: AVG 0.11959 MAX 0.166371 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.707 MB LDB: TIME 12746.1 LOAD: AVG 0.11959 MAX 0.166371 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12746.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12746.1 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4865000 WRITING COORDINATES TO RESTART FILE AT STEP 4865000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4865000 -150.779 206.722 96.1096 206.72 -188.4 -73.5853 96.1101 -73.5864 -8.31915 GPRESSURE: 4865000 -93.7722 212.59 216.965 146.566 -128.61 -156.787 43.3051 18.3655 -14.4978 PRESSAVG: 4865000 2.68861 16.7433 11.7597 16.7433 17.4058 -1.59519 11.7597 -1.59517 -22.2346 GPRESSAVG: 4865000 2.54964 16.5834 11.6402 16.8905 17.4175 -1.97309 11.5369 -1.47012 -21.7734 TIMING: 4865000 CPU: 12744.5, 0.00268137/step Wall: 12744.5, 0.00268137/step, 3.82467 hours remaining, 206.566406 MB of memory in use. ENERGY: 4865000 658.1401 1829.6115 1866.3142 96.6885 -212955.3316 18084.6204 0.0000 0.0000 34787.3268 -155632.6302 301.1566 -190419.9570 -155541.3272 299.3822 -115.8328 -78.9601 561507.4731 -0.7134 -0.6021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4865000 WRITING VELOCITIES TO RESTART FILE AT STEP 4865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4866000 230.402 201.315 75.9584 201.315 99.2382 -77.1641 75.9585 -77.1631 143.109 GPRESSURE: 4866000 234.404 241.812 68.8951 181.797 162.921 -80.9306 15.1856 -49.418 173.49 PRESSAVG: 4866000 23.3794 6.89703 -2.96797 6.89702 -32.2817 -14.3771 -2.96797 -14.3771 0.223417 GPRESSAVG: 4866000 22.9342 7.2287 -2.55275 6.28113 -32.0838 -14.1459 -3.39251 -14.9087 0.241873 TIMING: 4866000 CPU: 12747.1, 0.00260723/step Wall: 12747.1, 0.00260723/step, 3.71819 hours remaining, 206.566406 MB of memory in use. ENERGY: 4866000 604.7972 1851.0453 1855.7139 106.5934 -212808.6400 18405.0977 0.0000 0.0000 34470.3204 -155515.0721 298.4122 -189985.3926 -155417.8128 299.2549 157.5831 190.2715 562825.8141 -2.8930 -2.9693 PRESSURE: 4867000 -183.538 165.531 79.6551 165.531 -80.3299 87.4215 79.6552 87.4204 -302.388 GPRESSURE: 4867000 -131.28 190.739 97.4549 190.417 -49.5846 77.0867 -1.47581 30.0448 -285.834 PRESSAVG: 4867000 24.5113 29.6251 12.4167 29.6251 5.52485 -21.9923 12.4167 -21.9924 -35.7679 GPRESSAVG: 4867000 24.5959 29.4136 11.9199 29.9868 5.37905 -21.9924 12.4764 -21.3227 -35.6363 TIMING: 4867000 CPU: 12749.7, 0.00259079/step Wall: 12749.7, 0.00259079/step, 3.69403 hours remaining, 206.632812 MB of memory in use. ENERGY: 4867000 657.2405 1890.4098 1853.5334 106.9814 -212600.3381 17881.7606 0.0000 0.0000 34607.0263 -155603.3861 299.5957 -190210.4124 -155496.8562 299.5007 -188.7520 -155.5662 563491.5635 -1.9106 -1.8871 PRESSURE: 4868000 82.6815 111.851 1.81256 111.853 -147.368 84.0731 1.81152 84.0725 15.6079 GPRESSURE: 4868000 139.616 78.778 -55.5739 185.413 -102.507 74.4719 -35.3136 48.97 18.6381 PRESSAVG: 4868000 -6.62085 8.52852 0.999701 8.52855 -15.6586 6.75194 0.999704 6.75193 -2.01507 GPRESSAVG: 4868000 -6.51413 7.94035 1.18709 8.96516 -15.598 6.55311 1.18721 6.79137 -1.83418 TIMING: 4868000 CPU: 12752.3, 0.00258405/step Wall: 12752.3, 0.00258405/step, 3.68371 hours remaining, 206.632812 MB of memory in use. ENERGY: 4868000 675.7915 1917.2689 1859.1590 114.0610 -213036.0583 18342.1881 0.0000 0.0000 34586.7556 -155540.8342 299.4202 -190127.5898 -155438.0220 299.5040 -16.3595 18.5822 562404.6875 -8.0982 -7.9821 LDB: ============= START OF LOAD BALANCING ============== 12756.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12756.3 LDB: =============== DONE WITH MIGRATION ================ 12756.3 LDB: ============= START OF LOAD BALANCING ============== 12756.5 LDB: Largest compute 5785 load 0.028391 is 23.7% of average load 0.119721 LDB: Average compute 0.001364 is 1.1% of average load 0.119721 LDB: TIME 12756.5 LOAD: AVG 0.119721 MAX 0.165744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 12756.5 LOAD: AVG 0.119721 MAX 0.165744 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: TIME 12756.5 LOAD: AVG 0.119721 MAX 0.165744 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12756.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12756.6 PRESSURE: 4869000 86.8982 -59.5485 26.9942 -59.5493 -44.8586 47.5709 26.9939 47.5711 -350.973 GPRESSURE: 4869000 80.3767 -26.7011 -30.5746 -79.5078 13.4679 60.7537 -28.0171 21.5683 -299.492 PRESSAVG: 4869000 -7.30882 -21.9002 16.2751 -21.9002 11.6526 -4.30474 16.2751 -4.30468 4.45902 GPRESSAVG: 4869000 -6.97218 -21.193 15.8321 -22.239 11.6957 -4.33592 16.3925 -4.10698 4.35714 TIMING: 4869000 CPU: 12754.9, 0.00261045/step Wall: 12754.9, 0.00261045/step, 3.72062 hours remaining, 206.121094 MB of memory in use. ENERGY: 4869000 630.2337 1842.2522 1836.1925 114.1100 -212626.9777 18038.9091 0.0000 0.0000 34536.6381 -155628.6421 298.9863 -190165.2802 -155525.3739 299.8413 -102.9778 -68.5491 562655.4690 2.9343 3.0269 PRESSURE: 4870000 87.3594 -44.9271 33.756 -44.9272 223.496 -128.703 33.7567 -128.703 -106.923 GPRESSURE: 4870000 106.358 -26.1447 5.61618 -71.7348 266.675 -109.64 19.9065 -157.976 -59.573 PRESSAVG: 4870000 25.1539 -1.45998 -12.1218 -1.45997 2.00367 -7.75364 -12.1218 -7.75366 -12.845 GPRESSAVG: 4870000 24.77 -1.40722 -11.8258 -1.37649 1.9705 -7.35615 -11.8948 -8.33374 -12.5854 TIMING: 4870000 CPU: 12757.5, 0.00260139/step Wall: 12757.5, 0.00260139/step, 3.70698 hours remaining, 206.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4870000 632.8161 1843.4055 1849.2881 89.2949 -212978.9243 18298.1097 0.0000 0.0000 34569.4889 -155696.5211 299.2707 -190266.0099 -155602.3904 299.8678 67.9776 104.4864 561691.3769 4.7709 4.7184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4870000 WRITING COORDINATES TO RESTART FILE AT STEP 4870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4871000 -120.204 -78.4019 68.4144 -78.4021 -103.331 -181.343 68.4141 -181.343 254.852 GPRESSURE: 4871000 -86.5491 -100.825 120.611 -40.7207 -31.0142 -320.945 119.494 -53.2804 258.125 PRESSAVG: 4871000 14.2473 5.46423 -14.7523 5.46422 -13.4061 1.36922 -14.7523 1.36917 -21.3219 GPRESSAVG: 4871000 14.4026 5.23536 -14.4168 5.45113 -13.1262 1.25647 -15.2161 1.41301 -21.5291 TIMING: 4871000 CPU: 12760.1, 0.0026415/step Wall: 12760.1, 0.0026415/step, 3.7634 hours remaining, 206.121094 MB of memory in use. ENERGY: 4871000 635.7991 1887.0222 1871.6796 105.3172 -212667.2985 18155.9693 0.0000 0.0000 34450.4735 -155561.0377 298.2404 -190011.5112 -155471.4622 299.2850 10.4393 46.8538 562699.7248 -6.8269 -6.7509 PRESSURE: 4872000 -26.6575 152.62 -204.86 152.621 -159.35 40.5255 -204.86 40.5264 92.7483 GPRESSURE: 4872000 48.9497 165.253 -214.816 144.48 -103.608 57.8953 -135.541 27.5268 54.4331 PRESSAVG: 4872000 -48.7111 20.0115 4.96772 20.0115 -18.9022 -27.8827 4.96773 -27.8827 32.4852 GPRESSAVG: 4872000 -48.7614 19.5643 5.29508 20.0366 -18.5778 -27.6396 4.9667 -27.9772 32.2349 TIMING: 4872000 CPU: 12762.7, 0.00260326/step Wall: 12762.7, 0.00260326/step, 3.7082 hours remaining, 206.265625 MB of memory in use. ENERGY: 4872000 679.9062 1843.8711 1818.6167 101.6997 -213200.1497 18335.8687 0.0000 0.0000 34670.9512 -155749.2361 300.1491 -190420.1873 -155655.1285 299.8086 -31.0863 -0.0751 561163.9637 -11.7093 -11.7014 LDB: ============= START OF LOAD BALANCING ============== 12766.7 LDB: ============== END OF LOAD BALANCING =============== 12766.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12766.7 LDB: ============= START OF LOAD BALANCING ============== 12767 LDB: Largest compute 5785 load 0.029320 is 24.5% of average load 0.119688 LDB: Average compute 0.001373 is 1.1% of average load 0.119688 LDB: TIME 12767 LOAD: AVG 0.119688 MAX 0.164202 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.02 MB LDB: TIME 12767 LOAD: AVG 0.119688 MAX 0.164202 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: TIME 12767 LOAD: AVG 0.119688 MAX 0.164202 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12767 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12767 PRESSURE: 4873000 -11.9701 42.8239 -29.1617 42.8238 -203.636 68.9345 -29.1613 68.9323 -148.049 GPRESSURE: 4873000 32.9507 31.1304 101.006 95.9131 -139.291 137.295 -53.2541 126.749 -152.699 PRESSAVG: 4873000 -41.2814 -19.9428 -4.57552 -19.9428 42.9377 -11.3554 -4.57548 -11.3554 14.3462 GPRESSAVG: 4873000 -40.9707 -19.0329 -5.08373 -20.6606 42.4728 -11.4069 -4.24742 -11.4311 14.4764 TIMING: 4873000 CPU: 12765.3, 0.00262087/step Wall: 12765.3, 0.00262087/step, 3.73255 hours remaining, 206.503906 MB of memory in use. ENERGY: 4873000 691.0580 1870.1248 1822.9506 108.3389 -212776.4718 18094.1428 0.0000 0.0000 34749.1412 -155440.7156 300.8260 -190189.8568 -155351.5230 299.7831 -121.2183 -86.3463 562661.6712 5.3342 5.3261 PRESSURE: 4874000 34.3136 122.946 -49.2461 122.945 -244.936 -49.945 -49.246 -49.9452 -168.341 GPRESSURE: 4874000 70.2526 175.923 -1.00116 60.9303 -190.547 -79.4215 -58.0237 33.6129 -165.921 PRESSAVG: 4874000 -1.15688 8.66373 -9.40433 8.66377 0.973554 11.2591 -9.40432 11.2591 4.20573 GPRESSAVG: 4874000 -1.16724 8.02305 -9.17967 8.67259 1.07469 10.9437 -9.68926 11.3937 4.3779 TIMING: 4874000 CPU: 12767.9, 0.00260551/step Wall: 12767.9, 0.00260551/step, 3.70995 hours remaining, 206.503906 MB of memory in use. ENERGY: 4874000 623.6798 1832.8169 1820.4885 125.8533 -212333.5736 17842.5508 0.0000 0.0000 34519.0737 -155569.1106 298.8343 -190088.1843 -155467.9019 300.6030 -126.3209 -95.4049 561165.5863 1.3408 1.4284 PRESSURE: 4875000 95.8813 -31.9948 -108.25 -31.9941 18.9885 110.998 -108.25 110.998 -65.8781 GPRESSURE: 4875000 123.225 -72.1301 -89.1831 -79.429 43.5558 30.3884 -32.221 205.82 -18.4606 PRESSAVG: 4875000 14.5992 -27.5268 -8.00951 -27.5268 17.4902 3.397 -8.0095 3.39701 -21.8933 GPRESSAVG: 4875000 14.6081 -27.4339 -7.97538 -27.352 17.562 3.27488 -8.12732 3.30725 -22.0561 TIMING: 4875000 CPU: 12770.5, 0.00259968/step Wall: 12770.5, 0.00259968/step, 3.70093 hours remaining, 206.503906 MB of memory in use. ENERGY: 4875000 648.4347 1948.0976 1818.6882 100.9826 -212693.7774 18061.8019 0.0000 0.0000 34628.6137 -155487.1587 299.7826 -190115.7724 -155395.5078 299.5080 16.3306 49.4401 562127.9918 3.3987 3.3713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4875000 WRITING COORDINATES TO RESTART FILE AT STEP 4875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4876000 12.8598 47.3094 -67.5213 47.3087 271.728 178.826 -67.5217 178.826 -166.684 GPRESSURE: 4876000 16.8219 77.8366 9.17218 -11.1878 362.025 150.399 -53.8098 183.102 -163.216 PRESSAVG: 4876000 3.41558 7.54347 -19.3795 7.5435 14.1749 28.3679 -19.3795 28.368 -8.53517 GPRESSAVG: 4876000 3.34865 7.5974 -19.4575 7.76878 14.2084 28.7131 -19.4524 28.4823 -8.6398 TIMING: 4876000 CPU: 12773.2, 0.00262792/step Wall: 12773.2, 0.00262792/step, 3.74041 hours remaining, 206.503906 MB of memory in use. ENERGY: 4876000 617.4041 1817.2475 1857.8138 96.1932 -212871.0512 18344.7397 0.0000 0.0000 34468.7920 -155668.8611 298.3990 -190137.6530 -155580.6559 299.8598 39.3012 71.8770 562248.2533 3.0184 2.9724 LDB: ============= START OF LOAD BALANCING ============== 12777.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12777.2 LDB: =============== DONE WITH MIGRATION ================ 12777.2 LDB: ============= START OF LOAD BALANCING ============== 12777.5 LDB: Largest compute 5785 load 0.029413 is 24.6% of average load 0.119698 LDB: Average compute 0.001367 is 1.1% of average load 0.119698 LDB: TIME 12777.5 LOAD: AVG 0.119698 MAX 0.164135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.312 MB LDB: TIME 12777.5 LOAD: AVG 0.119698 MAX 0.164135 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.316 MB LDB: TIME 12777.5 LOAD: AVG 0.119698 MAX 0.164135 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12777.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12777.5 PRESSURE: 4877000 -301.77 31.7222 196.125 31.7221 -38.1921 -101.379 196.124 -101.38 -331.261 GPRESSURE: 4877000 -273.253 -8.19241 139.446 16.3494 7.8444 -75.0742 202.881 -109.533 -301.484 PRESSAVG: 4877000 11.3081 1.47484 11.033 1.47484 14.4106 -15.1199 11.033 -15.1198 -28.8761 GPRESSAVG: 4877000 11.2824 1.51224 10.8454 1.16195 14.3057 -15.106 11.8026 -14.9286 -28.9586 TIMING: 4877000 CPU: 12775.8, 0.0026099/step Wall: 12775.8, 0.0026099/step, 3.71403 hours remaining, 205.480469 MB of memory in use. ENERGY: 4877000 605.3338 1876.6820 1834.8065 98.4036 -212706.1528 17869.8130 0.0000 0.0000 34540.5354 -155880.5786 299.0201 -190421.1140 -155791.9038 298.6209 -223.7407 -188.9641 562214.3328 -1.0525 -1.1235 PRESSURE: 4878000 -9.97996 -61.5429 -17.8622 -61.5434 -89.6233 -98.8375 -17.8632 -98.8365 -30.4896 GPRESSURE: 4878000 21.5901 -97.0959 31.7732 -93.1254 -27.1347 -96.4456 -56.4422 -14.2934 -22.4959 PRESSAVG: 4878000 -14.2387 -14.1752 -4.50111 -14.1752 44.6689 13.3171 -4.50108 13.3171 -20.8889 GPRESSAVG: 4878000 -14.1824 -14.4759 -4.46117 -14.413 44.7109 13.4164 -5.01647 12.8996 -20.8482 TIMING: 4878000 CPU: 12778.4, 0.0026/step Wall: 12778.4, 0.0026/step, 3.69922 hours remaining, 205.480469 MB of memory in use. ENERGY: 4878000 625.7438 1812.7434 1823.2304 105.0217 -213094.9344 18085.2663 0.0000 0.0000 34565.7788 -156077.1500 299.2386 -190642.9288 -155983.3680 298.7436 -43.3643 -9.3468 561889.4068 3.1804 3.2268 PRESSURE: 4879000 11.7786 -68.4596 46.5043 -68.4591 -108.688 66.047 46.5035 66.0463 -94.689 GPRESSURE: 4879000 -0.328718 -20.0839 -42.687 -27.4185 -71.8377 21.9665 -10.615 79.8103 -14.4108 PRESSAVG: 4879000 27.1493 22.8763 -48.3053 22.8763 -0.108908 20.831 -48.3053 20.8311 -6.66399 GPRESSAVG: 4879000 26.8338 22.8428 -48.1746 23.104 -0.118771 20.9967 -48.0707 21.1461 -6.58844 TIMING: 4879000 CPU: 12781, 0.00260449/step Wall: 12781, 0.00260449/step, 3.70489 hours remaining, 205.480469 MB of memory in use. ENERGY: 4879000 670.9164 1905.4520 1836.0848 111.9719 -213199.9994 18192.9472 0.0000 0.0000 34520.1661 -155962.4611 298.8437 -190482.6272 -155865.9085 298.3541 -63.8660 -28.8591 560597.1029 6.7921 6.7089 PRESSURE: 4880000 190.832 78.8627 -180.511 78.8629 -132.861 -113.193 -180.511 -113.193 111.203 GPRESSURE: 4880000 287.702 94.9936 -57.7245 21.799 -124.147 -102.211 -254.134 -81.3242 116.222 PRESSAVG: 4880000 -0.0748533 -10.3122 -15.3315 -10.3122 -14.8989 -1.75635 -15.3316 -1.75638 -6.68448 GPRESSAVG: 4880000 0.295038 -10.3457 -15.635 -10.5306 -15.169 -1.94363 -15.2105 -1.8471 -6.63039 TIMING: 4880000 CPU: 12783.6, 0.00259916/step Wall: 12783.6, 0.00259916/step, 3.69659 hours remaining, 205.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4880000 634.0650 1882.5243 1844.8672 109.2262 -212969.3279 18121.7663 0.0000 0.0000 34461.7260 -155915.1528 298.3378 -190376.8789 -155830.3174 298.5523 56.3912 93.2589 561122.6143 -7.2194 -7.1681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4880000 WRITING COORDINATES TO RESTART FILE AT STEP 4880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12787.7 LDB: ============== END OF LOAD BALANCING =============== 12787.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12787.7 LDB: ============= START OF LOAD BALANCING ============== 12788 LDB: Largest compute 5785 load 0.028400 is 23.7% of average load 0.119753 LDB: Average compute 0.001359 is 1.1% of average load 0.119753 LDB: TIME 12788 LOAD: AVG 0.119753 MAX 0.165164 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 12788 LOAD: AVG 0.119753 MAX 0.165164 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: TIME 12788 LOAD: AVG 0.119753 MAX 0.165164 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: ============== END OF LOAD BALANCING =============== 12788 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12788 PRESSURE: 4881000 99.3524 -185.973 -2.42808 -185.973 -42.6242 -24.7379 -2.42714 -24.7386 15.5316 GPRESSURE: 4881000 133.148 -205.054 44.1206 -131.073 -47.3175 17.4129 -90.8329 -36.2705 72.4421 PRESSAVG: 4881000 -4.9374 -2.6435 4.72224 -2.64351 -5.59465 11.1354 4.72224 11.1353 13.2245 GPRESSAVG: 4881000 -5.02664 -1.86732 4.80679 -2.94698 -5.37955 11.366 4.70007 11.3652 13.1563 TIMING: 4881000 CPU: 12786.3, 0.00269772/step Wall: 12786.3, 0.00269772/step, 3.83601 hours remaining, 206.460938 MB of memory in use. ENERGY: 4881000 650.1297 1898.4425 1833.6608 101.4963 -212869.0253 18234.4539 0.0000 0.0000 34623.5189 -155527.3232 299.7385 -190150.8421 -155431.2077 299.9930 24.0866 52.7576 561456.6444 0.8975 0.9167 PRESSURE: 4882000 -81.2662 -178.107 -119.588 -178.107 -110.88 -79.8552 -119.588 -79.8539 -220.934 GPRESSURE: 4882000 -54.0831 -194.938 -201.718 -170.334 -47.7239 -62.9263 -83.4062 -41.4658 -225.32 PRESSAVG: 4882000 -2.76059 -20.1143 2.19094 -20.1143 29.5175 4.77455 2.19088 4.77454 -8.85307 GPRESSAVG: 4882000 -2.63996 -20.4233 1.86882 -19.9846 29.5833 4.81014 2.52118 4.70858 -9.05516 TIMING: 4882000 CPU: 12788.9, 0.00260288/step Wall: 12788.9, 0.00260288/step, 3.70043 hours remaining, 206.750000 MB of memory in use. ENERGY: 4882000 677.8207 1857.7804 1831.8383 105.9545 -212688.3500 17890.6140 0.0000 0.0000 34733.3463 -155590.9959 300.6892 -190324.3422 -155489.6957 300.1993 -137.6934 -109.0422 561367.6529 5.9679 5.9627 PRESSURE: 4883000 -227.05 -6.68752 -62.5676 -6.68724 16.7468 -22.7932 -62.5684 -22.7954 49.5722 GPRESSURE: 4883000 -191.879 -9.29798 -53.6626 2.97412 66.752 -48.8081 -92.1164 -76.9062 71.0149 PRESSAVG: 4883000 -10.2076 8.09712 -62.8177 8.0971 23.4034 13.3753 -62.8177 13.3753 0.377311 GPRESSAVG: 4883000 -10.2761 8.82628 -62.7963 7.77169 23.3071 13.5939 -62.7231 13.176 0.564816 TIMING: 4883000 CPU: 12791.5, 0.00259673/step Wall: 12791.5, 0.00259673/step, 3.69097 hours remaining, 206.750000 MB of memory in use. ENERGY: 4883000 640.4555 1877.2058 1810.1049 105.3653 -212818.7621 18014.6529 0.0000 0.0000 34528.1608 -155842.8168 298.9129 -190370.9776 -155749.2735 299.2547 -53.5770 -18.0374 559742.3718 4.5244 4.5319 PRESSURE: 4884000 -115.134 179.441 -44.0054 179.439 40.9869 18.1235 -44.0052 18.1213 450.94 GPRESSURE: 4884000 -136.043 226.06 -3.26542 173.904 117.817 28.7649 -22.4288 5.02547 491.847 PRESSAVG: 4884000 5.64726 16.1929 4.60366 16.1929 15.4507 22.638 4.60369 22.6379 -4.58783 GPRESSAVG: 4884000 5.73452 15.799 4.49659 16.9319 15.5163 22.7687 4.247 22.8068 -4.37454 TIMING: 4884000 CPU: 12794.1, 0.00259872/step Wall: 12794.1, 0.00259872/step, 3.69307 hours remaining, 206.750000 MB of memory in use. ENERGY: 4884000 653.8483 1884.5552 1814.3160 123.4239 -212974.2847 18265.4424 0.0000 0.0000 34685.8598 -155546.8390 300.2782 -190232.6988 -155459.7996 299.5856 125.5974 157.8737 561789.8680 5.5034 5.6254 LDB: ============= START OF LOAD BALANCING ============== 12798.1 LDB: ============== END OF LOAD BALANCING =============== 12798.1 LDB: =============== DONE WITH MIGRATION ================ 12798.1 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12798.4 LDB: Largest compute 5785 load 0.028809 is 24.1% of average load 0.119714 LDB: Average compute 0.001359 is 1.1% of average load 0.119714 LDB: TIME 12798.4 LOAD: AVG 0.119714 MAX 0.164069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.32 MB LDB: TIME 12798.4 LOAD: AVG 0.119714 MAX 0.164069 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.32 MB LDB: TIME 12798.4 LOAD: AVG 0.119714 MAX 0.164069 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.32 MB LDB: ============== END OF LOAD BALANCING =============== 12798.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12798.4 PRESSURE: 4885000 6.51922 32.3253 10.2827 32.325 205.408 58.5408 10.2834 58.54 -95.119 GPRESSURE: 4885000 11.0041 82.9566 -117.752 10.3623 219.983 23.9826 1.83327 -6.4563 -17.1482 PRESSAVG: 4885000 -23.3442 -6.80048 4.72662 -6.80048 1.57101 0.0108171 4.72663 0.0108129 18.5648 GPRESSAVG: 4885000 -23.2662 -7.00624 4.66153 -6.8448 1.51145 0.176676 4.84402 -0.0367867 18.8014 TIMING: 4885000 CPU: 12796.7, 0.00260927/step Wall: 12796.7, 0.00260927/step, 3.70734 hours remaining, 205.734375 MB of memory in use. ENERGY: 4885000 668.8210 1956.5841 1837.0243 112.1286 -212889.5380 18156.3714 0.0000 0.0000 34619.3750 -155539.2337 299.7026 -190158.6086 -155444.6917 299.5320 38.9359 71.2795 561843.0501 -1.0694 -0.9844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4885000 WRITING COORDINATES TO RESTART FILE AT STEP 4885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4886000 -187.367 73.2603 -41.5331 73.2607 16.6412 -34.2103 -41.5333 -34.2119 -21.616 GPRESSURE: 4886000 -147.953 46.9728 -47.2456 41.7934 61.1507 36.2836 -63.5949 -48.5854 8.6139 PRESSAVG: 4886000 -5.10196 -1.45214 -13.4693 -1.45218 -11.2526 -22.2286 -13.4693 -22.2286 29.0212 GPRESSAVG: 4886000 -5.10797 -0.819889 -13.3779 -1.91956 -11.1156 -22.5649 -13.7044 -21.9137 28.8425 TIMING: 4886000 CPU: 12799.3, 0.00264947/step Wall: 12799.3, 0.00264947/step, 3.76372 hours remaining, 205.937500 MB of memory in use. ENERGY: 4886000 627.2412 1894.3129 1815.6283 109.1468 -212644.0992 18073.4106 0.0000 0.0000 34735.2748 -155389.0846 300.7059 -190124.3593 -155295.3355 299.5688 -64.1140 -26.0627 563095.1085 4.2222 4.2063 PRESSURE: 4887000 -137.699 91.0253 23.047 91.0253 -62.2316 31.1972 23.0486 31.1984 -210.216 GPRESSURE: 4887000 -120.096 39.4547 72.3637 78.3919 -52.3408 -72.5374 10.7986 -0.870581 -129.878 PRESSAVG: 4887000 -4.67075 -6.11351 11.1476 -6.11351 14.009 -0.445271 11.1475 -0.445253 -5.0643 GPRESSAVG: 4887000 -4.77517 -6.48657 11.54 -5.72217 14.1155 -0.310764 11.2846 -1.20292 -5.06844 TIMING: 4887000 CPU: 12801.9, 0.00259148/step Wall: 12801.9, 0.00259148/step, 3.68062 hours remaining, 206.007812 MB of memory in use. ENERGY: 4887000 666.3750 1921.7695 1802.3520 118.6397 -212385.9178 17820.7862 0.0000 0.0000 34520.1866 -155535.8087 298.8439 -190055.9953 -155449.9622 299.7054 -136.7156 -100.7718 562394.2665 1.4246 1.4240 PRESSURE: 4888000 131.918 -9.0049 177.191 -9.00456 270.661 -32.3132 177.191 -32.3127 240.413 GPRESSURE: 4888000 115.295 40.0382 73.3901 -11.9493 329.067 -80.6061 222.01 9.1336 289.016 PRESSAVG: 4888000 4.10795 -18.0027 4.1778 -18.0027 41.3534 -11.2636 4.17782 -11.2636 -28.2444 GPRESSAVG: 4888000 4.01802 -18.2974 4.07826 -17.9331 41.2425 -11.3659 4.38931 -10.4927 -28.1606 TIMING: 4888000 CPU: 12804.5, 0.00259478/step Wall: 12804.5, 0.00259478/step, 3.68459 hours remaining, 206.007812 MB of memory in use. ENERGY: 4888000 626.0153 1825.8754 1843.8937 114.9221 -213254.3721 18432.5849 0.0000 0.0000 34584.9175 -155826.1632 299.4043 -190411.0807 -155729.9618 298.9101 214.3304 244.4597 561953.4401 5.7390 5.7000 LDB: ============= START OF LOAD BALANCING ============== 12808.6 LDB: ============== END OF LOAD BALANCING =============== 12808.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12808.6 LDB: ============= START OF LOAD BALANCING ============== 12808.8 LDB: Largest compute 5785 load 0.028532 is 23.8% of average load 0.119638 LDB: Average compute 0.001369 is 1.1% of average load 0.119638 LDB: TIME 12808.8 LOAD: AVG 0.119638 MAX 0.162766 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.023 MB LDB: TIME 12808.8 LOAD: AVG 0.119638 MAX 0.162766 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.027 MB LDB: TIME 12808.8 LOAD: AVG 0.119638 MAX 0.162766 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12808.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12808.8 PRESSURE: 4889000 110.633 40.9958 58.759 40.9961 167.264 63.4946 58.7591 63.4948 -5.27885 GPRESSURE: 4889000 132.729 37.0278 160.812 60.5228 192.58 69.4061 86.2594 110.549 47.7603 PRESSAVG: 4889000 50.6411 -1.30179 -6.64526 -1.30183 -3.68862 9.29629 -6.64529 9.29633 -22.0739 GPRESSAVG: 4889000 50.9353 -0.670671 -6.66286 -1.63201 -3.57799 9.58252 -6.79906 9.50619 -22.225 TIMING: 4889000 CPU: 12807.1, 0.00260891/step Wall: 12807.1, 0.00260891/step, 3.70392 hours remaining, 205.609375 MB of memory in use. ENERGY: 4889000 603.4905 1854.5414 1837.1087 112.3212 -212996.8672 18246.0151 0.0000 0.0000 34346.7047 -155996.6855 297.3421 -190343.3902 -155897.6949 298.4026 90.8728 124.3563 561687.4583 8.2928 8.3775 PRESSURE: 4890000 -184.252 -17.5778 128.203 -17.5772 -355.122 -170.167 128.203 -170.167 -0.264581 GPRESSURE: 4890000 -153.915 22.0254 113.536 -62.2738 -303.926 -163.18 113.616 -67.0425 41.8613 PRESSAVG: 4890000 17.857 16.4565 11.3729 16.4565 -29.8381 15.3356 11.3728 15.3356 5.51706 GPRESSAVG: 4890000 17.8169 16.0913 11.9486 16.741 -29.8191 15.4216 11.3475 15.1997 5.55802 TIMING: 4890000 CPU: 12809.7, 0.0025843/step Wall: 12809.7, 0.0025843/step, 3.66827 hours remaining, 205.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4890000 622.2537 1905.2513 1837.1251 107.9396 -212792.3135 17954.0588 0.0000 0.0000 34685.6417 -155680.0433 300.2763 -190365.6850 -155579.7599 298.9922 -179.8798 -138.6601 562933.9711 -2.1547 -2.1480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4890000 WRITING COORDINATES TO RESTART FILE AT STEP 4890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4891000 -113.88 -106.331 21.2139 -106.333 16.4321 -12.803 21.2142 -12.8039 -183.434 GPRESSURE: 4891000 -62.2117 -15.3931 64.4118 -174.899 82.1736 38.9215 38.1149 -57.7077 -209.959 PRESSAVG: 4891000 13.5207 10.3653 39.8265 10.3653 -0.797583 24.9888 39.8265 24.9888 -18.2663 GPRESSAVG: 4891000 13.5572 10.5374 40.1027 10.2539 -0.80075 24.9711 39.8925 25.0584 -18.3494 TIMING: 4891000 CPU: 12812.3, 0.00261058/step Wall: 12812.3, 0.00261058/step, 3.70485 hours remaining, 205.609375 MB of memory in use. ENERGY: 4891000 628.7357 1885.7428 1852.3758 108.1923 -212115.5974 17777.8484 0.0000 0.0000 34299.5662 -155563.1363 296.9340 -189862.7025 -155463.1195 299.8162 -93.6274 -63.3322 562192.6095 -1.8477 -1.8643 PRESSURE: 4892000 -165.962 -36.9669 -107.762 -36.9671 -244.561 103.718 -107.761 103.717 -314.808 GPRESSURE: 4892000 -141.734 -107.266 -107.186 -44.1291 -221.11 113.12 -76.1828 91.6127 -255.37 PRESSAVG: 4892000 28.409 10.0812 0.213954 10.0812 -11.2515 17.285 0.213973 17.285 -34.7174 GPRESSAVG: 4892000 28.2695 9.99666 0.2441 10.1419 -11.1638 16.9812 0.242095 17.1078 -34.5682 TIMING: 4892000 CPU: 12814.9, 0.00259534/step Wall: 12814.9, 0.00259534/step, 3.6825 hours remaining, 205.609375 MB of memory in use. ENERGY: 4892000 651.9019 1875.2001 1827.2541 110.5167 -212810.6864 18003.1708 0.0000 0.0000 34644.2779 -155698.3649 299.9182 -190342.6428 -155587.6373 299.0211 -241.7769 -206.0715 562980.5090 -5.8533 -5.8208 LDB: ============= START OF LOAD BALANCING ============== 12818.9 LDB: ============== END OF LOAD BALANCING =============== 12818.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12818.9 LDB: ============= START OF LOAD BALANCING ============== 12819.2 LDB: Largest compute 5785 load 0.028217 is 23.6% of average load 0.119698 LDB: Average compute 0.001366 is 1.1% of average load 0.119698 LDB: TIME 12819.2 LOAD: AVG 0.119698 MAX 0.1639 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.402 MB LDB: TIME 12819.2 LOAD: AVG 0.119698 MAX 0.1639 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.461 MB LDB: TIME 12819.2 LOAD: AVG 0.119698 MAX 0.1639 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.461 MB LDB: ============== END OF LOAD BALANCING =============== 12819.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12819.2 PRESSURE: 4893000 -278.616 -93.8345 -134.778 -93.8338 -235.093 53.796 -134.778 53.7952 -136.041 GPRESSURE: 4893000 -185.768 -52.4742 -189.011 -68.7867 -254.154 -27.1541 -126.844 38.4573 -104.216 PRESSAVG: 4893000 -20.339 -4.33798 -11.131 -4.33799 37.0402 13.0786 -11.131 13.0786 -13.4033 GPRESSAVG: 4893000 -20.1455 -4.26527 -10.9661 -4.53211 37.0539 13.5802 -11.5192 12.9592 -13.6424 TIMING: 4893000 CPU: 12817.5, 0.00260282/step Wall: 12817.5, 0.00260282/step, 3.69239 hours remaining, 205.925781 MB of memory in use. ENERGY: 4893000 631.4672 1925.8914 1858.5407 104.7115 -213178.6827 18017.4074 0.0000 0.0000 34475.4271 -156165.2375 298.4564 -190640.6645 -156072.4640 298.7460 -216.5834 -181.3795 561756.1323 1.0993 1.0887 PRESSURE: 4894000 -134.518 76.6486 78.8368 76.6477 -19.7371 -81.3061 78.8378 -81.305 245.145 GPRESSURE: 4894000 -117.249 93.087 -20.6947 84.6738 20.5639 -29.1811 97.4591 -76.1363 279.65 PRESSAVG: 4894000 -15.232 -1.42106 16.8945 -1.42103 -8.7012 -26.4276 16.8945 -26.4276 11.7998 GPRESSAVG: 4894000 -15.7626 -1.51008 16.0966 -0.996299 -8.49477 -27.2201 17.4605 -25.9793 12.1209 TIMING: 4894000 CPU: 12820.1, 0.0025901/step Wall: 12820.1, 0.0025901/step, 3.67363 hours remaining, 206.320312 MB of memory in use. ENERGY: 4894000 666.8074 1895.2661 1805.3512 110.9071 -213682.1672 18492.5689 0.0000 0.0000 34495.4594 -156215.8071 298.6298 -190711.2664 -156117.4218 298.0686 30.2966 60.9883 561332.1060 -4.0444 -4.0455 PRESSURE: 4895000 -308.746 19.694 -101.308 19.6936 -517.45 -74.4318 -101.308 -74.4327 -69.2848 GPRESSURE: 4895000 -266.192 85.279 -54.387 -61.1875 -465.162 -46.9886 -103.383 -36.8842 -58.7973 PRESSAVG: 4895000 -0.590398 -7.54341 -21.5795 -7.54339 7.56738 -8.64614 -21.5795 -8.64616 9.34264 GPRESSAVG: 4895000 -0.38202 -7.342 -21.1983 -7.38757 7.56487 -8.49078 -21.6685 -8.56911 9.33807 TIMING: 4895000 CPU: 12822.7, 0.00259108/step Wall: 12822.7, 0.00259108/step, 3.6743 hours remaining, 206.320312 MB of memory in use. ENERGY: 4895000 641.7436 1865.3400 1816.8803 108.6486 -212283.0540 17569.7815 0.0000 0.0000 34303.3507 -155977.3092 296.9667 -190280.6599 -155882.3214 298.6103 -298.4939 -263.3838 562296.0828 5.4399 5.5070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4895000 WRITING COORDINATES TO RESTART FILE AT STEP 4895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4896000 -117.583 -25.248 -102.654 -25.2483 -191.392 91.284 -102.654 91.2844 -56.5216 GPRESSURE: 4896000 -61.104 -5.35553 -83.9405 -17.4636 -139.68 23.0951 -77.3789 226.794 -55.2536 PRESSAVG: 4896000 -12.7808 1.53066 -2.77784 1.53071 3.56038 2.78838 -2.77786 2.78841 7.52925 GPRESSAVG: 4896000 -12.8447 1.50021 -2.57304 1.24509 3.6064 2.81968 -2.91695 2.79874 7.73154 TIMING: 4896000 CPU: 12825.4, 0.00267578/step Wall: 12825.4, 0.00267578/step, 3.79367 hours remaining, 206.320312 MB of memory in use. ENERGY: 4896000 662.7109 1894.9796 1841.6261 106.1546 -212844.8892 18080.5500 0.0000 0.0000 34637.7310 -155621.1370 299.8615 -190258.8679 -155531.4028 298.9388 -121.8324 -85.3460 563075.3022 -0.5637 -0.5023 LDB: ============= START OF LOAD BALANCING ============== 12829.4 LDB: ============== END OF LOAD BALANCING =============== 12829.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12829.4 LDB: ============= START OF LOAD BALANCING ============== 12829.7 LDB: Largest compute 5785 load 0.026305 is 22.0% of average load 0.119649 LDB: Average compute 0.001361 is 1.1% of average load 0.119649 LDB: TIME 12829.7 LOAD: AVG 0.119649 MAX 0.163933 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.156 MB LDB: TIME 12829.7 LOAD: AVG 0.119649 MAX 0.163933 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: TIME 12829.7 LOAD: AVG 0.119649 MAX 0.163933 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.156 MB LDB: ============== END OF LOAD BALANCING =============== 12829.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12829.7 PRESSURE: 4897000 241.352 1.8131 28.0694 1.81223 18.7308 107.842 28.0701 107.841 232.217 GPRESSURE: 4897000 204.229 -7.5291 11.2248 14.8938 54.1703 66.7043 26.343 70.1579 333.87 PRESSAVG: 4897000 -3.91914 -13.8879 5.30337 -13.8879 23.9404 18.8702 5.30336 18.8702 -9.76811 GPRESSAVG: 4897000 -3.89769 -13.9043 4.97836 -13.4244 24.0778 18.4721 5.47931 19.1747 -9.91326 TIMING: 4897000 CPU: 12828, 0.00260997/step Wall: 12828, 0.00260997/step, 3.69964 hours remaining, 203.968750 MB of memory in use. ENERGY: 4897000 688.9223 1868.8492 1840.3293 99.3490 -213165.0886 18459.1559 0.0000 0.0000 34662.8339 -155545.6490 300.0788 -190208.4829 -155455.1154 299.4860 164.0998 197.4228 561519.0690 3.4177 3.4223 PRESSURE: 4898000 -162.707 174.483 9.51707 174.484 -337.237 -73.7502 9.51767 -73.7511 -185.608 GPRESSURE: 4898000 -121.791 83.1481 -11.9548 164.333 -300.521 -83.6781 37.9882 3.39694 -166.271 PRESSAVG: 4898000 -13.07 -7.34704 -11.478 -7.34704 -17.4991 -23.8346 -11.478 -23.8346 27.7866 GPRESSAVG: 4898000 -13.1481 -7.3126 -11.2628 -7.91599 -17.614 -23.7786 -11.4369 -24.0999 27.8194 TIMING: 4898000 CPU: 12830.6, 0.002594/step Wall: 12830.6, 0.002594/step, 3.67627 hours remaining, 204.171875 MB of memory in use. ENERGY: 4898000 640.1497 1910.1889 1824.8263 114.9139 -212540.1740 18004.7332 0.0000 0.0000 34451.7660 -155593.5961 298.2516 -190045.3621 -155506.6206 299.3465 -228.5174 -196.1944 562402.1092 -0.9275 -0.9809 PRESSURE: 4899000 -35.5669 74.463 -84.5954 74.4625 -89.8048 75.417 -84.5948 75.4173 40.1377 GPRESSURE: 4899000 -34.5515 80.8208 -64.4862 82.5636 -19.3156 71.9004 -10.7111 91.8683 60.8832 PRESSAVG: 4899000 -17.6799 38.7116 -5.62005 38.7117 13.1949 -11.6568 -5.62008 -11.6568 24.6697 GPRESSAVG: 4899000 -17.5854 38.7623 -5.58946 38.2955 13.0642 -11.4389 -5.91979 -11.9658 24.7716 TIMING: 4899000 CPU: 12833.2, 0.00259786/step Wall: 12833.2, 0.00259786/step, 3.68103 hours remaining, 204.171875 MB of memory in use. ENERGY: 4899000 618.7337 1925.0110 1860.2742 108.8896 -212812.4926 18142.2318 0.0000 0.0000 34479.5196 -155677.8328 298.4919 -190157.3523 -155576.1486 299.6890 -28.4114 2.3387 562637.4421 6.7282 6.7501 PRESSURE: 4900000 -82.961 -236.643 -9.43982 -236.643 10.8385 -14.5907 -9.43985 -14.5903 -47.2395 GPRESSURE: 4900000 -5.18354 -189.377 -20.5056 -322.066 -15.0032 -26.0687 -24.2258 33.3467 -8.16319 PRESSAVG: 4900000 23.4128 -1.13754 -9.0614 -1.13757 -25.4485 -8.01437 -9.0614 -8.01436 2.63168 GPRESSAVG: 4900000 23.434 -0.851961 -9.31985 -0.554301 -25.3974 -7.84997 -9.07881 -7.59204 2.40955 TIMING: 4900000 CPU: 12835.8, 0.00260117/step Wall: 12835.8, 0.00260117/step, 3.68499 hours remaining, 204.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4900000 624.3543 1877.5254 1838.0054 101.5546 -213005.7667 18122.0158 0.0000 0.0000 34595.2527 -155847.0586 299.4938 -190442.3112 -155749.4602 298.9880 -39.7873 -9.4500 562695.1535 0.1987 0.1487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4900000 WRITING COORDINATES TO RESTART FILE AT STEP 4900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12839.9 LDB: ============== END OF LOAD BALANCING =============== 12839.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12839.9 LDB: ============= START OF LOAD BALANCING ============== 12840.2 LDB: Largest compute 5785 load 0.026567 is 22.2% of average load 0.119685 LDB: Average compute 0.001369 is 1.1% of average load 0.119685 LDB: TIME 12840.2 LOAD: AVG 0.119685 MAX 0.164152 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.246 MB LDB: TIME 12840.2 LOAD: AVG 0.119685 MAX 0.164152 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.449 MB LDB: TIME 12840.2 LOAD: AVG 0.119685 MAX 0.164152 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12840.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12840.2 PRESSURE: 4901000 -171.612 37.5864 -79.4962 37.5864 35.6755 87.8087 -79.4964 87.8099 56.6649 GPRESSURE: 4901000 -178.091 67.6634 -82.0945 79.3827 71.6234 63.489 -93.8575 105.939 125.244 PRESSAVG: 4901000 -1.48743 3.87516 21.7904 3.87515 28.4883 -11.5997 21.7904 -11.5997 -25.7913 GPRESSAVG: 4901000 -1.55253 4.06012 21.9138 4.14912 28.6467 -11.4273 21.7338 -12.055 -25.7878 TIMING: 4901000 CPU: 12838.5, 0.00270158/step Wall: 12838.5, 0.00270158/step, 3.82648 hours remaining, 206.195312 MB of memory in use. ENERGY: 4901000 580.4474 1857.0487 1804.2243 107.6899 -212769.9819 18113.1412 0.0000 0.0000 34487.2820 -155820.1484 298.5591 -190307.4304 -155724.9157 298.6750 -26.4239 6.2586 563773.9482 0.4032 0.4354 PRESSURE: 4902000 -137.106 -9.24697 60.3234 -9.24705 -71.9406 -53.8828 60.3235 -53.8847 -280.171 GPRESSURE: 4902000 -95.4155 25.3251 45.4072 -27.7113 -91.6233 -0.850873 21.8468 -53.5144 -201.607 PRESSAVG: 4902000 -31.6151 -6.41889 6.06954 -6.41889 16.569 24.825 6.06955 24.8251 28.8445 GPRESSAVG: 4902000 -31.314 -6.4264 5.93121 -6.56774 16.3413 24.894 6.54755 24.6528 28.7772 TIMING: 4902000 CPU: 12841.1, 0.0025872/step Wall: 12841.1, 0.0025872/step, 3.66376 hours remaining, 206.398438 MB of memory in use. ENERGY: 4902000 634.5558 1908.8185 1848.4362 114.3971 -212498.5645 17872.7542 0.0000 0.0000 34588.0469 -155531.5560 299.4314 -190119.6028 -155432.7814 299.6954 -163.0725 -129.5486 563301.0160 4.5994 4.6015 PRESSURE: 4903000 118.489 19.2814 196.581 19.2809 336.306 -47.7882 196.582 -47.7874 -81.2909 GPRESSURE: 4903000 163.248 59.974 135.132 -96.3702 312.115 -4.2779 193.701 -87.7476 -18.674 PRESSAVG: 4903000 6.68306 -12.0136 20.5058 -12.0136 2.2738 24.0476 20.5058 24.0476 -0.859454 GPRESSAVG: 4903000 6.87714 -12.1385 19.9819 -12.222 2.48095 23.7054 20.323 24.3583 -1.20076 TIMING: 4903000 CPU: 12843.7, 0.00259196/step Wall: 12843.7, 0.00259196/step, 3.66978 hours remaining, 206.398438 MB of memory in use. ENERGY: 4903000 601.3852 1884.9145 1835.6081 96.6755 -212977.0614 18276.9331 0.0000 0.0000 34826.9861 -155454.5588 301.4999 -190281.5450 -155359.3768 300.1493 124.5013 152.2299 562645.9970 2.6991 2.7191 PRESSURE: 4904000 -149.854 45.7455 99.7543 45.746 -157.584 -73.8426 99.7537 -73.8439 -161.872 GPRESSURE: 4904000 -115.091 52.7709 92.1575 95.0173 -115.361 -56.3471 156.832 -48.4392 -125.542 PRESSAVG: 4904000 5.64275 22.7852 0.634847 22.7852 39.3978 42.8762 0.63491 42.8762 -35.5726 GPRESSAVG: 4904000 5.78377 22.1154 1.47961 23.0965 38.9385 43.4087 0.60947 43.1515 -35.3693 TIMING: 4904000 CPU: 12846.3, 0.00259276/step Wall: 12846.3, 0.00259276/step, 3.67019 hours remaining, 206.398438 MB of memory in use. ENERGY: 4904000 663.5114 1847.3298 1812.0262 111.2318 -212409.0975 17767.9689 0.0000 0.0000 34651.2105 -155555.8189 299.9782 -190207.0294 -155459.8186 299.8705 -156.4367 -118.6647 563107.3427 3.1560 3.1177 LDB: ============= START OF LOAD BALANCING ============== 12850.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12850.3 LDB: =============== DONE WITH MIGRATION ================ 12850.3 LDB: ============= START OF LOAD BALANCING ============== 12850.5 LDB: Largest compute 5785 load 0.027145 is 22.7% of average load 0.119688 LDB: Average compute 0.001366 is 1.1% of average load 0.119688 LDB: TIME 12850.6 LOAD: AVG 0.119688 MAX 0.16596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.523 MB LDB: TIME 12850.6 LOAD: AVG 0.119688 MAX 0.16596 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.523 MB LDB: TIME 12850.6 LOAD: AVG 0.119688 MAX 0.16596 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.523 MB LDB: ============== END OF LOAD BALANCING =============== 12850.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12850.6 PRESSURE: 4905000 -96.6501 -36.9674 22.9748 -36.9678 29.9735 -17.415 22.9755 -17.4158 -135.732 GPRESSURE: 4905000 -109.525 47.5611 66.8317 -56.045 44.945 -4.88222 17.5949 -13.3028 -36.9296 PRESSAVG: 4905000 14.2641 -4.87294 14.022 -4.87292 -31.3949 -7.17139 14.022 -7.17136 4.59278 GPRESSAVG: 4905000 14.116 -4.27387 13.9793 -4.86365 -31.1103 -7.54374 14.0711 -7.35364 4.44084 TIMING: 4905000 CPU: 12848.9, 0.00260711/step Wall: 12848.9, 0.00260711/step, 3.68978 hours remaining, 204.769531 MB of memory in use. ENERGY: 4905000 628.1019 1880.2794 1851.4982 106.0754 -212760.8523 18028.7586 0.0000 0.0000 34425.9472 -155840.1916 298.0281 -190266.1388 -155740.9494 299.1508 -67.4694 -33.8365 562055.8566 -4.1794 -4.1845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4905000 WRITING COORDINATES TO RESTART FILE AT STEP 4905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4906000 -104.63 -30.2572 -108.413 -30.2568 -208.394 59.8543 -108.413 59.8531 -24.7351 GPRESSURE: 4906000 -81.8625 23.3812 -112.853 -120.631 -138.911 17.3839 -81.6022 54.9062 -24.027 PRESSAVG: 4906000 5.45117 23.324 30.9943 23.3241 -17.9177 41.3794 30.9944 41.3794 7.9654 GPRESSAVG: 4906000 5.52849 22.6985 31.2024 23.3762 -17.9359 41.5281 30.445 41.515 7.97486 TIMING: 4906000 CPU: 12851.5, 0.00260638/step Wall: 12851.5, 0.00260638/step, 3.68803 hours remaining, 204.835938 MB of memory in use. ENERGY: 4906000 661.0138 1867.6278 1851.9563 124.3204 -212990.1627 18144.8386 0.0000 0.0000 34429.0106 -155911.3952 298.0546 -190340.4058 -155813.8290 298.2801 -112.5865 -81.6001 562950.9395 -1.5004 -1.4775 PRESSURE: 4907000 129.229 -30.0904 -118.009 -30.0901 -293.987 -124.358 -118.009 -124.359 -130.904 GPRESSURE: 4907000 178.693 -59.3964 -59.961 40.7575 -223.223 -26.4146 -205.641 -188.701 -143.086 PRESSAVG: 4907000 59.3763 -23.8026 -23.2412 -23.8026 -40.6231 12.1222 -23.2413 12.1222 -1.69465 GPRESSAVG: 4907000 59.4058 -23.5732 -23.8421 -23.7747 -40.7347 12.2044 -22.9785 12.1838 -1.82288 TIMING: 4907000 CPU: 12854.1, 0.00259583/step Wall: 12854.1, 0.00259583/step, 3.67238 hours remaining, 204.835938 MB of memory in use. ENERGY: 4907000 651.8653 1826.1919 1836.8830 106.8489 -212975.7245 18124.8512 0.0000 0.0000 34611.9153 -155817.1690 299.6380 -190429.0843 -155721.2945 298.8428 -98.5542 -62.5385 563750.2832 5.6862 5.6161 PRESSURE: 4908000 -156.572 118.916 -105.996 118.915 -65.6179 -149.483 -105.997 -149.483 -26.5815 GPRESSURE: 4908000 -129.405 46.1589 -58.878 191.745 -32.0451 -123.869 -134.17 -121.813 18.4905 PRESSAVG: 4908000 -17.1365 -20.8207 21.8848 -20.8207 -18.3298 -9.175 21.8848 -9.17504 18.6767 GPRESSAVG: 4908000 -17.4734 -20.6139 22.1916 -21.3384 -17.9346 -9.09189 21.4876 -9.11581 18.4757 TIMING: 4908000 CPU: 12856.7, 0.00259679/step Wall: 12856.7, 0.00259679/step, 3.67301 hours remaining, 204.835938 MB of memory in use. ENERGY: 4908000 613.7081 1922.2293 1809.4523 101.1330 -213019.8414 18079.0126 0.0000 0.0000 34549.6564 -155944.6496 299.0990 -190494.3060 -155860.1094 298.6318 -82.9238 -47.6533 563554.2916 -5.5965 -5.6441 LDB: ============= START OF LOAD BALANCING ============== 12860.7 LDB: ============== END OF LOAD BALANCING =============== 12860.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12860.7 LDB: ============= START OF LOAD BALANCING ============== 12861 LDB: Largest compute 5785 load 0.028755 is 24.0% of average load 0.119670 LDB: Average compute 0.001367 is 1.1% of average load 0.119670 LDB: TIME 12861 LOAD: AVG 0.11967 MAX 0.164789 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 12861 LOAD: AVG 0.11967 MAX 0.164789 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: TIME 12861 LOAD: AVG 0.11967 MAX 0.164789 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.227 MB LDB: ============== END OF LOAD BALANCING =============== 12861 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12861 PRESSURE: 4909000 -130.692 185.967 -156.679 185.966 2.59934 9.88862 -156.68 9.8881 25.9863 GPRESSURE: 4909000 -137.158 175.78 -128.271 196.394 94.7836 -3.23165 -163.35 -4.30945 35.2072 PRESSAVG: 4909000 -30.5156 11.5738 -32.1776 11.5738 3.29237 1.10862 -32.1776 1.10859 13.626 GPRESSAVG: 4909000 -30.1376 11.6311 -31.8253 11.9681 3.07808 1.28185 -31.8471 1.0543 13.5846 TIMING: 4909000 CPU: 12859.3, 0.00261968/step Wall: 12859.3, 0.00261968/step, 3.70467 hours remaining, 207.273438 MB of memory in use. ENERGY: 4909000 616.2820 1886.8045 1819.3565 108.5925 -212906.6913 18067.7036 0.0000 0.0000 34526.0457 -155881.9066 298.8946 -190407.9523 -155783.1066 298.9590 -34.0354 -2.3892 562936.7835 -4.5324 -4.4916 PRESSURE: 4910000 -32.5502 -25.4695 -134.603 -25.4697 82.7419 -178.823 -134.605 -178.824 -138.624 GPRESSURE: 4910000 19.6798 10.9947 -136.811 -127.727 112.874 -158.142 -120.562 -218.957 -105.74 PRESSAVG: 4910000 1.50743 16.1144 -2.43177 16.1144 15.0235 12.6202 -2.43179 12.6201 -13.1726 GPRESSAVG: 4910000 1.5956 16.247 -3.02741 15.5893 14.91 12.2215 -2.20024 12.6701 -13.0672 TIMING: 4910000 CPU: 12861.9, 0.00260303/step Wall: 12861.9, 0.00260303/step, 3.68039 hours remaining, 207.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4910000 664.1595 1840.6086 1848.9671 110.8658 -212710.1707 18079.3071 0.0000 0.0000 34500.0549 -155666.2077 298.6696 -190166.2626 -155567.1073 299.4115 -29.4773 8.9381 561955.1734 1.1194 1.1462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4910000 WRITING COORDINATES TO RESTART FILE AT STEP 4910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4911000 -279.764 -0.792487 6.4553 -0.792262 -141.977 -73.1973 6.45514 -73.1971 -102.092 GPRESSURE: 4911000 -259.16 21.2231 10.8686 23.1096 -93.1676 -21.1945 33.99 -128.66 -68.5106 PRESSAVG: 4911000 29.319 5.68679 34.3765 5.6868 -57.2959 29.3329 34.3764 29.3329 23.0619 GPRESSAVG: 4911000 29.3603 5.1831 34.3027 6.23475 -57.0158 29.4592 34.3586 29.4618 22.9392 TIMING: 4911000 CPU: 12864.6, 0.0027202/step Wall: 12864.6, 0.0027202/step, 3.84531 hours remaining, 207.343750 MB of memory in use. ENERGY: 4911000 644.2641 1846.6687 1850.1638 99.5930 -212774.2119 17993.5921 0.0000 0.0000 34440.8197 -155899.1105 298.1568 -190339.9301 -155801.1513 299.3539 -174.6110 -140.2796 561385.2911 -1.6383 -1.5721 PRESSURE: 4912000 86.0258 24.1303 -100.294 24.129 -17.9888 119.702 -100.294 119.701 -106.256 GPRESSURE: 4912000 97.4029 95.9036 -91.4343 -51.4408 38.508 241.953 -60.3699 74.7384 -69.7931 PRESSAVG: 4912000 -1.07746 31.9565 -32.7872 31.9565 10.7587 -13.4765 -32.7871 -13.4764 -17.1083 GPRESSAVG: 4912000 -1.03797 32.2957 -32.8614 31.3527 10.5473 -13.5054 -32.5678 -13.5069 -16.9306 TIMING: 4912000 CPU: 12867.2, 0.00258869/step Wall: 12867.2, 0.00258869/step, 3.65869 hours remaining, 207.343750 MB of memory in use. ENERGY: 4912000 637.9400 1882.8559 1827.7312 107.0199 -213166.8599 18181.3073 0.0000 0.0000 34586.2758 -155943.7299 299.4160 -190530.0057 -155853.2693 298.9958 -12.7398 22.0393 560873.1822 -2.4757 -2.4737 LDB: ============= START OF LOAD BALANCING ============== 12871.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12871.2 LDB: =============== DONE WITH MIGRATION ================ 12871.2 LDB: ============= START OF LOAD BALANCING ============== 12871.5 LDB: Largest compute 5785 load 0.029172 is 24.4% of average load 0.119704 LDB: Average compute 0.001366 is 1.1% of average load 0.119704 LDB: TIME 12871.5 LOAD: AVG 0.119704 MAX 0.164117 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.605 MB LDB: TIME 12871.5 LOAD: AVG 0.119704 MAX 0.164117 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.812 MB LDB: TIME 12871.5 LOAD: AVG 0.119704 MAX 0.164117 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12871.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12871.5 PRESSURE: 4913000 232.926 161.81 -81.6184 161.81 -15.7315 6.2353 -81.6185 6.23681 137.636 GPRESSURE: 4913000 276.318 85.3229 -108.671 229.94 -15.3924 12.7184 -59.396 -6.05142 185.514 PRESSAVG: 4913000 11.6897 -29.8675 24.2066 -29.8674 -0.632416 11.3661 24.2066 11.3662 -10.1452 GPRESSAVG: 4913000 11.78 -30.1379 24.6437 -29.408 -0.466482 11.1012 24.0033 11.5522 -10.4124 TIMING: 4913000 CPU: 12869.8, 0.00260218/step Wall: 12869.8, 0.00260218/step, 3.67703 hours remaining, 204.683594 MB of memory in use. ENERGY: 4913000 646.7964 1867.9814 1836.2241 107.1417 -213233.4005 18339.9017 0.0000 0.0000 34723.0531 -155712.3021 300.6001 -190435.3552 -155625.1189 299.1084 118.2770 148.8132 560891.5514 0.3040 0.3004 PRESSURE: 4914000 -152.776 1.68005 -58.2597 1.68063 -11.6922 -43.1288 -58.2602 -43.1277 66.204 GPRESSURE: 4914000 -131.982 0.619896 -39.0084 27.5471 -3.81921 -31.8863 -13.1536 -51.4538 136.348 PRESSAVG: 4914000 34.0061 4.2195 -28.1354 4.21949 -7.15414 -12.5268 -28.1355 -12.5267 -27.4428 GPRESSAVG: 4914000 33.9969 4.10148 -28.2168 4.25663 -7.21041 -12.8385 -27.7575 -12.6716 -27.4546 TIMING: 4914000 CPU: 12872.4, 0.00259092/step Wall: 12872.4, 0.00259092/step, 3.66039 hours remaining, 204.683594 MB of memory in use. ENERGY: 4914000 614.7699 1858.7291 1814.3420 102.5215 -212545.4572 18018.8466 0.0000 0.0000 34672.2566 -155463.9917 300.1604 -190136.2483 -155370.4103 298.8434 -32.7546 0.1822 564081.4131 -0.1969 -0.2227 PRESSURE: 4915000 -249.593 16.2991 -89.3248 16.2997 -3.40179 6.38187 -89.3243 6.38368 -123.62 GPRESSURE: 4915000 -218.904 3.95169 -162.908 20.5279 -19.3188 -69.5478 -78.5344 1.23277 -30.2729 PRESSAVG: 4915000 -24.0699 -6.13622 -0.828562 -6.13621 -26.0538 20.6631 -0.828589 20.6631 35.6708 GPRESSAVG: 4915000 -24.3174 -5.97262 -0.829679 -6.11366 -26.0984 20.9139 -0.977208 20.4643 36.1398 TIMING: 4915000 CPU: 12875, 0.00260051/step Wall: 12875, 0.00260051/step, 3.67322 hours remaining, 204.683594 MB of memory in use. ENERGY: 4915000 653.1299 1927.5871 1789.1206 98.9290 -212901.9035 18077.5934 0.0000 0.0000 34462.3822 -155893.1613 298.3435 -190355.5435 -155800.1740 299.4821 -125.5384 -89.4985 561129.6498 -4.8176 -4.7587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4915000 WRITING COORDINATES TO RESTART FILE AT STEP 4915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4916000 44.7815 90.5131 -94.6126 90.5126 -30.4379 201.393 -94.6123 201.392 104.074 GPRESSURE: 4916000 88.1668 146.332 -10.9641 28.1913 33.2175 185.326 -151.604 181.5 107.807 PRESSAVG: 4916000 -5.72196 5.98302 -11.3799 5.98295 -1.49836 36.1352 -11.3799 36.1352 11.6835 GPRESSAVG: 4916000 -5.54816 6.47787 -11.2901 6.1469 -1.22589 36.214 -11.8109 36.2752 11.2179 TIMING: 4916000 CPU: 12877.6, 0.00265076/step Wall: 12877.6, 0.00265076/step, 3.74346 hours remaining, 204.683594 MB of memory in use. ENERGY: 4916000 638.2846 1945.3402 1839.7948 103.2985 -212826.2157 18200.8112 0.0000 0.0000 34450.2417 -155648.4445 298.2384 -190098.6863 -155555.0365 299.2316 39.4724 76.3970 561258.0296 1.4877 1.4813 LDB: ============= START OF LOAD BALANCING ============== 12881.7 LDB: ============== END OF LOAD BALANCING =============== 12881.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12881.7 LDB: ============= START OF LOAD BALANCING ============== 12881.9 LDB: Largest compute 5785 load 0.029201 is 24.4% of average load 0.119601 LDB: Average compute 0.001373 is 1.1% of average load 0.119601 LDB: TIME 12881.9 LOAD: AVG 0.119601 MAX 0.166211 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.504 MB LDB: TIME 12881.9 LOAD: AVG 0.119601 MAX 0.166211 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.508 MB LDB: TIME 12881.9 LOAD: AVG 0.119601 MAX 0.166211 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.508 MB LDB: ============== END OF LOAD BALANCING =============== 12881.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12881.9 PRESSURE: 4917000 263.107 92.0913 -24.029 92.0917 -423.323 77.6691 -24.0287 77.6693 -221.273 GPRESSURE: 4917000 271.182 105.217 -56.2161 86.4141 -416.09 93.8125 59.1192 66.9994 -148.9 PRESSAVG: 4917000 22.9022 14.4776 -15.7901 14.4776 2.55133 -13.7944 -15.7901 -13.7944 -16.5137 GPRESSAVG: 4917000 22.9957 14.4517 -15.8855 14.3006 2.71305 -13.6751 -15.613 -13.6752 -16.435 TIMING: 4917000 CPU: 12880.3, 0.00261237/step Wall: 12880.3, 0.00261237/step, 3.68852 hours remaining, 207.019531 MB of memory in use. ENERGY: 4917000 686.0973 1877.3453 1829.1733 104.4818 -212659.9847 18042.6261 0.0000 0.0000 34629.8054 -155490.4554 299.7929 -190120.2609 -155400.8419 299.8433 -127.1628 -97.9364 562116.2102 2.9800 3.0913 PRESSURE: 4918000 -72.6128 -116.716 122.146 -116.716 -274.693 -125.051 122.146 -125.05 -88.6149 GPRESSURE: 4918000 -22.6705 -99.9271 129.782 -210.531 -191.396 -133.596 -22.0815 -116.84 -118.137 PRESSAVG: 4918000 4.20993 -13.555 -9.79029 -13.555 -7.74228 -33.3758 -9.79029 -33.3758 -20.1255 GPRESSAVG: 4918000 4.27268 -13.8252 -9.51319 -13.3645 -7.70716 -33.3968 -9.90347 -33.4216 -19.9605 TIMING: 4918000 CPU: 12882.8, 0.00258492/step Wall: 12882.8, 0.00258492/step, 3.64904 hours remaining, 207.347656 MB of memory in use. ENERGY: 4918000 681.2646 1918.4984 1808.2669 98.4574 -212670.2612 17920.3658 0.0000 0.0000 34474.9183 -155768.4897 298.4520 -190243.4081 -155676.6330 299.5560 -145.3068 -110.7347 562384.8532 -7.8860 -7.7983 PRESSURE: 4919000 -105.229 147.269 -52.816 147.27 -157.107 -71.7281 -52.8147 -71.7272 -74.7945 GPRESSURE: 4919000 -88.8118 105.584 -120.526 18.3423 -95.5226 -113.682 -57.9551 -46.4077 -43.8837 PRESSAVG: 4919000 1.73743 -4.25172 22.5028 -4.2517 -19.6542 -4.49504 22.5028 -4.49507 13.2252 GPRESSAVG: 4919000 1.36938 -4.43721 22.0036 -4.42911 -19.5542 -4.889 22.9819 -4.15469 13.5083 TIMING: 4919000 CPU: 12885.4, 0.00260064/step Wall: 12885.4, 0.00260064/step, 3.67052 hours remaining, 207.347656 MB of memory in use. ENERGY: 4919000 617.2922 1902.7071 1836.4043 107.9503 -212663.4282 18083.6475 0.0000 0.0000 34534.4837 -155580.9431 298.9677 -190115.4268 -155487.2671 299.2292 -112.3768 -76.0727 562774.3541 -1.5639 -1.5588 PRESSURE: 4920000 -8.69734 -63.8369 138.507 -63.8372 -44.8428 149.399 138.507 149.4 -140.454 GPRESSURE: 4920000 -1.35485 -147.115 46.9254 -41.9734 -42.7181 92.2541 169.695 268.451 -52.7266 PRESSAVG: 4920000 -3.14105 7.51988 -11.4635 7.51989 -10.1276 8.27379 -11.4635 8.27379 14.165 GPRESSAVG: 4920000 -2.96668 7.65361 -11.6172 7.36016 -10.3651 9.02636 -11.5306 7.73278 13.8673 TIMING: 4920000 CPU: 12888, 0.00259515/step Wall: 12888, 0.00259515/step, 3.66205 hours remaining, 207.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4920000 622.2692 1911.8965 1839.9480 107.8410 -212813.7076 18078.2729 0.0000 0.0000 34746.0900 -155507.3901 300.7996 -190253.4801 -155412.0967 299.7317 -64.6647 -32.2665 561247.0330 0.2988 0.1785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4920000 WRITING COORDINATES TO RESTART FILE AT STEP 4920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12892.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12892.1 LDB: =============== DONE WITH MIGRATION ================ 12892.1 LDB: ============= START OF LOAD BALANCING ============== 12892.3 LDB: Largest compute 5785 load 0.028482 is 23.8% of average load 0.119685 LDB: Average compute 0.001366 is 1.1% of average load 0.119685 LDB: TIME 12892.3 LOAD: AVG 0.119685 MAX 0.166775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.508 MB LDB: TIME 12892.3 LOAD: AVG 0.119685 MAX 0.166775 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.641 MB LDB: TIME 12892.3 LOAD: AVG 0.119685 MAX 0.166775 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.641 MB LDB: ============== END OF LOAD BALANCING =============== 12892.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12892.4 PRESSURE: 4921000 -131.951 -168.487 -117.608 -168.488 -273.934 -203.585 -117.608 -203.585 -110.85 GPRESSURE: 4921000 -144.717 -67.7055 -103.644 -245.469 -242.546 -173.005 -46.6045 -193.429 -29.2664 PRESSAVG: 4921000 19.4641 -7.0546 9.9014 -7.05462 -2.96465 13.726 9.9014 13.726 -20.1014 GPRESSAVG: 4921000 19.1751 -7.25457 10.0331 -6.6849 -3.04468 13.342 10.0103 14.17 -20.2287 TIMING: 4921000 CPU: 12890.7, 0.00263192/step Wall: 12890.7, 0.00263192/step, 3.71321 hours remaining, 205.832031 MB of memory in use. ENERGY: 4921000 667.3951 1905.7792 1842.2841 121.7164 -212632.8981 17883.7096 0.0000 0.0000 34677.6080 -155534.4056 300.2067 -190212.0137 -155434.4774 300.0898 -172.2449 -138.8432 563454.3825 -1.2007 -1.3661 PRESSURE: 4922000 -217.579 48.9874 -33.8965 48.9882 42.44 -101.536 -33.8969 -101.537 -105.736 GPRESSURE: 4922000 -177.308 65.8802 -57.5139 -34.3925 50.0323 -84.4025 -69.6358 -105.096 -51.6104 PRESSAVG: 4922000 -8.08502 2.54849 -2.15784 2.54849 -27.1388 -44.6706 -2.15786 -44.6706 31.7582 GPRESSAVG: 4922000 -8.19669 3.07652 -1.89931 2.1437 -27.0636 -44.7764 -2.51788 -44.8665 31.9555 TIMING: 4922000 CPU: 12893.3, 0.00259401/step Wall: 12893.3, 0.00259401/step, 3.659 hours remaining, 205.832031 MB of memory in use. ENERGY: 4922000 651.6485 1958.0335 1810.5345 104.7357 -212783.3222 17941.9275 0.0000 0.0000 34657.3655 -155659.0769 300.0315 -190316.4425 -155559.4139 300.1535 -93.6250 -59.6287 562127.0647 -1.1552 -1.1016 PRESSURE: 4923000 74.7581 -127.964 24.9446 -127.964 3.4287 9.34655 24.9436 9.34713 154.797 GPRESSURE: 4923000 129.811 -164.727 17.7133 -95.4352 31.5035 17.3998 57.7816 7.72821 167.876 PRESSAVG: 4923000 -15.8665 18.6914 -5.23483 18.6913 12.4657 -21.8257 -5.23484 -21.8257 12.9056 GPRESSAVG: 4923000 -15.7317 18.6212 -5.59508 18.6417 12.3434 -21.714 -4.74315 -21.7762 12.9492 TIMING: 4923000 CPU: 12895.9, 0.00259188/step Wall: 12895.9, 0.00259188/step, 3.65527 hours remaining, 205.832031 MB of memory in use. ENERGY: 4923000 651.7670 1851.3245 1838.5670 104.3803 -213216.1359 18241.0640 0.0000 0.0000 34207.9473 -156321.0858 296.1408 -190529.0331 -156226.3131 298.9189 77.6614 109.7303 560417.0232 3.1683 3.1870 PRESSURE: 4924000 -56.0084 110.846 -48.5019 110.846 -81.6663 33.1835 -48.5018 33.1833 -276.826 GPRESSURE: 4924000 18.4304 133.176 -92.6924 159.474 -64.572 90.8715 3.1304 -14.434 -279.615 PRESSAVG: 4924000 11.4546 -2.11311 -24.9114 -2.1131 5.88413 -23.4264 -24.9114 -23.4264 -11.7746 GPRESSAVG: 4924000 11.6534 -2.44312 -24.5724 -1.9136 5.87578 -23.87 -25.1689 -22.9051 -11.8869 TIMING: 4924000 CPU: 12898.4, 0.00259906/step Wall: 12898.4, 0.00259906/step, 3.66467 hours remaining, 205.832031 MB of memory in use. ENERGY: 4924000 643.7256 1889.5061 1814.6276 92.3868 -212671.1415 17830.3601 0.0000 0.0000 34171.3285 -156229.2069 295.8238 -190400.5354 -156134.6950 297.6883 -138.1668 -108.5855 562523.4510 1.8547 1.8808 LDB: ============= START OF LOAD BALANCING ============== 12902.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12902.5 LDB: =============== DONE WITH MIGRATION ================ 12902.5 LDB: ============= START OF LOAD BALANCING ============== 12902.7 LDB: Largest compute 5785 load 0.028355 is 23.7% of average load 0.119679 LDB: Average compute 0.001364 is 1.1% of average load 0.119679 LDB: TIME 12902.7 LOAD: AVG 0.119679 MAX 0.168417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.664 MB LDB: TIME 12902.7 LOAD: AVG 0.119679 MAX 0.168417 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.867 MB LDB: TIME 12902.7 LOAD: AVG 0.119679 MAX 0.168417 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.867 MB LDB: ============== END OF LOAD BALANCING =============== 12902.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12902.7 PRESSURE: 4925000 -53.8965 -235.092 62.2297 -235.092 -118.572 -88.717 62.2295 -88.718 -40.4683 GPRESSURE: 4925000 -14.2375 -282.601 94.389 -87.9702 -139.404 -80.2055 -0.965804 -105.814 44.4643 PRESSAVG: 4925000 42.5386 -4.06334 6.7658 -4.06336 -21.4932 28.961 6.76583 28.961 -18.4218 GPRESSAVG: 4925000 42.241 -4.23689 6.48998 -3.82021 -21.1909 28.9185 6.29975 28.6254 -18.3775 TIMING: 4925000 CPU: 12901.1, 0.0026052/step Wall: 12901.1, 0.0026052/step, 3.6726 hours remaining, 206.765625 MB of memory in use. ENERGY: 4925000 653.3231 1867.3331 1829.5228 104.5818 -213161.2450 18207.3957 0.0000 0.0000 34695.3226 -155803.7659 300.3601 -190499.0885 -155710.6803 298.1729 -70.9789 -36.3926 562421.2196 0.8745 0.8908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4925000 WRITING COORDINATES TO RESTART FILE AT STEP 4925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4926000 135.906 -13.9283 112.384 -13.9275 -251.822 -75.3154 112.385 -75.316 -35.7911 GPRESSURE: 4926000 108.486 11.4407 91.7281 -48.9265 -156.069 -136.94 134.134 -11.2702 -14.4792 PRESSAVG: 4926000 38.489 -20.2805 10.6849 -20.2805 9.40957 37.2576 10.6849 37.2576 -18.8793 GPRESSAVG: 4926000 38.7267 -19.9315 11.1515 -20.5215 9.23971 37.4809 10.9678 37.5116 -18.853 TIMING: 4926000 CPU: 12907.5, 0.00643729/step Wall: 12907.5, 0.00643729/step, 9.073 hours remaining, 207.093750 MB of memory in use. ENERGY: 4926000 644.3788 1888.4307 1816.5478 119.2460 -212998.4235 18147.3348 0.0000 0.0000 34665.7372 -155716.7482 300.1040 -190382.4855 -155617.3456 299.6610 -50.5691 -20.6874 564220.0598 9.6731 9.7045 PRESSURE: 4927000 -54.4299 42.7775 109.025 42.7769 -39.2565 -7.55987 109.025 -7.55952 -11.7726 GPRESSURE: 4927000 -56.1545 -8.70234 100.374 49.712 17.4025 -33.9604 131.075 29.5905 32.1889 PRESSAVG: 4927000 -6.8405 17.2576 -9.69467 17.2576 -14.4501 -10.0356 -9.69468 -10.0356 20.5595 GPRESSAVG: 4927000 -7.01608 17.0937 -9.66647 17.357 -14.4264 -9.79096 -10.0983 -10.1615 20.649 TIMING: 4927000 CPU: 12910.1, 0.00258963/step Wall: 12910.1, 0.00258963/step, 3.64923 hours remaining, 207.203125 MB of memory in use. ENERGY: 4927000 672.5990 1903.5660 1844.3473 104.8133 -213304.0140 18225.8031 0.0000 0.0000 34656.2235 -155896.6619 300.0216 -190552.8854 -155807.7439 299.1436 -35.1530 -2.1877 562074.1165 -0.2437 -0.2645 PRESSURE: 4928000 188.981 -33.8961 -30.724 -33.8959 -79.4434 -16.1409 -30.7243 -16.1408 -240.444 GPRESSURE: 4928000 197.568 -53.2267 -43.7919 -8.39841 30.1957 54.0367 -69.1227 -39.2657 -252.699 PRESSAVG: 4928000 16.3019 13.4172 16.9775 13.4172 7.05348 -9.78898 16.9775 -9.78898 -30.1917 GPRESSAVG: 4928000 16.2977 13.6787 16.8091 13.264 7.07236 -10.0975 16.8772 -9.39131 -30.2925 TIMING: 4928000 CPU: 12912.7, 0.00258843/step Wall: 12912.7, 0.00258843/step, 3.64681 hours remaining, 207.203125 MB of memory in use. ENERGY: 4928000 684.1592 1890.0329 1832.6912 108.8017 -213202.6610 18231.4384 0.0000 0.0000 34651.5921 -155803.9456 299.9815 -190455.5377 -155709.0206 298.6973 -43.6355 -8.3117 560360.1485 -2.2788 -2.3075 LDB: ============= START OF LOAD BALANCING ============== 12916.7 LDB: ============== END OF LOAD BALANCING =============== 12916.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12916.7 LDB: ============= START OF LOAD BALANCING ============== 12917 LDB: Largest compute 5785 load 0.029205 is 24.4% of average load 0.119748 LDB: Average compute 0.001358 is 1.1% of average load 0.119748 LDB: TIME 12917 LOAD: AVG 0.119748 MAX 0.169144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.172 MB LDB: TIME 12917 LOAD: AVG 0.119748 MAX 0.169144 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.176 MB LDB: TIME 12917 LOAD: AVG 0.119748 MAX 0.169144 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12917 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12917 PRESSURE: 4929000 -173.857 -9.66017 -27.8801 -9.6614 -213.233 136.347 -27.8797 136.349 72.2564 GPRESSURE: 4929000 -164.005 16.2459 -46.536 -32.2238 -170.011 218.876 -51.7771 6.25629 116.194 PRESSAVG: 4929000 -8.39645 -16.5175 26.2605 -16.5175 12.132 -6.03591 26.2605 -6.03591 26.3233 GPRESSAVG: 4929000 -8.12798 -16.2791 25.9259 -16.442 12.0496 -5.47034 26.6236 -6.32171 26.0531 TIMING: 4929000 CPU: 12915.3, 0.00260896/step Wall: 12915.3, 0.00260896/step, 3.675 hours remaining, 205.320312 MB of memory in use. ENERGY: 4929000 665.9107 1931.9247 1809.4585 120.9939 -212886.7254 18068.0841 0.0000 0.0000 34671.7215 -155618.6320 300.1558 -190290.3535 -155525.5791 299.6775 -104.9445 -72.6073 561312.8886 10.0196 9.9916 PRESSURE: 4930000 82.9805 -81.1736 -10.9622 -81.1752 357.635 98.3192 -10.9614 98.3191 -102.882 GPRESSURE: 4930000 106.527 -124.624 -27.098 -54.2296 345.405 87.0334 -5.79774 69.4347 -20.9881 PRESSAVG: 4930000 -20.5389 -2.71056 20.5878 -2.71058 6.46302 25.6102 20.5878 25.6102 -3.8996 GPRESSAVG: 4930000 -20.8123 -3.2171 20.6586 -2.59509 6.51162 25.4415 20.4853 26.112 -3.60819 TIMING: 4930000 CPU: 12917.9, 0.00258862/step Wall: 12917.9, 0.00258862/step, 3.64563 hours remaining, 205.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4930000 632.4517 1939.4288 1836.7702 119.0317 -213042.8828 18342.0097 0.0000 0.0000 34362.5553 -155810.6355 297.4793 -190173.1908 -155711.6245 298.9367 112.5779 143.6480 560890.5717 -5.9918 -5.9696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4930000 WRITING COORDINATES TO RESTART FILE AT STEP 4930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4931000 40.5997 -0.060661 57.7212 -0.0609688 -3.73456 35.4198 57.7208 35.4195 -81.3536 GPRESSURE: 4931000 96.2293 7.41493 85.3716 9.74996 1.78819 59.7361 28.4213 21.0529 -44.7556 PRESSAVG: 4931000 -6.95915 -0.622164 -9.10614 -0.622144 4.76329 11.7259 -9.10613 11.7259 19.0355 GPRESSAVG: 4931000 -6.96682 -0.519401 -8.56884 -0.822396 4.86256 11.8099 -9.53625 10.9585 18.6335 TIMING: 4931000 CPU: 12920.5, 0.00263321/step Wall: 12920.5, 0.00263321/step, 3.70771 hours remaining, 205.320312 MB of memory in use. ENERGY: 4931000 640.3748 1878.6993 1861.4349 132.2421 -213336.8176 18360.1127 0.0000 0.0000 34286.7686 -156177.1853 296.8232 -190463.9539 -156076.1775 298.3561 -14.8295 17.7540 560969.0789 5.6132 5.5097 PRESSURE: 4932000 -126.148 -71.0042 -135.231 -71.0026 -30.8355 31.272 -135.231 31.2706 -27.2959 GPRESSURE: 4932000 -132.045 -84.7584 -126.926 -85.8262 59.5644 11.7839 -232.838 4.20501 -13.7431 PRESSAVG: 4932000 -10.5186 -7.17739 -23.6147 -7.1774 17.3181 -41.2312 -23.6148 -41.2313 9.05297 GPRESSAVG: 4932000 -10.3838 -7.26713 -23.7504 -7.0693 17.1759 -41.4221 -23.3217 -41.0239 9.08129 TIMING: 4932000 CPU: 12923.1, 0.00259317/step Wall: 12923.1, 0.00259317/step, 3.65061 hours remaining, 205.320312 MB of memory in use. ENERGY: 4932000 605.4023 1862.8963 1846.9754 105.3805 -213063.2070 18104.8606 0.0000 0.0000 34669.0279 -155868.6641 300.1324 -190537.6920 -155764.5696 298.2937 -61.4266 -28.7411 562004.8013 5.2842 5.2912 LDB: ============= START OF LOAD BALANCING ============== 12927.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12927.1 LDB: =============== DONE WITH MIGRATION ================ 12927.1 LDB: ============= START OF LOAD BALANCING ============== 12927.4 LDB: Largest compute 5785 load 0.028717 is 24.0% of average load 0.119717 LDB: Average compute 0.001360 is 1.1% of average load 0.119717 LDB: TIME 12927.4 LOAD: AVG 0.119717 MAX 0.166808 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.707 MB LDB: TIME 12927.4 LOAD: AVG 0.119717 MAX 0.166808 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: TIME 12927.4 LOAD: AVG 0.119717 MAX 0.166808 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12927.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12927.4 PRESSURE: 4933000 -139.096 13.9964 59.6373 13.9964 -73.715 34.1128 59.637 34.1128 -32.9719 GPRESSURE: 4933000 -140.134 54.8127 -27.6114 13.7288 -90.541 88.0163 79.0857 69.6695 72.4816 PRESSAVG: 4933000 9.25681 16.8253 10.6585 16.8253 32.4052 10.5161 10.6585 10.5161 -20.816 GPRESSAVG: 4933000 8.96732 16.9972 10.5847 16.8838 32.4684 10.6197 10.9408 10.333 -20.5332 TIMING: 4933000 CPU: 12925.7, 0.00261671/step Wall: 12925.7, 0.00261671/step, 3.68302 hours remaining, 206.316406 MB of memory in use. ENERGY: 4933000 692.9881 1904.9033 1840.2467 103.1395 -212756.1582 18111.9355 0.0000 0.0000 34432.7377 -155670.2074 298.0869 -190102.9451 -155586.5341 298.7117 -81.9277 -52.7312 563008.3888 6.9487 6.9675 PRESSURE: 4934000 41.822 82.826 -146.212 82.8256 125.918 -30.072 -146.212 -30.0718 -198.712 GPRESSURE: 4934000 66.3308 86.4182 -186.595 14.1596 129.182 -28.3538 -161.832 -58.2862 -126.614 PRESSAVG: 4934000 19.2889 -12.0523 22.6006 -12.0524 19.4182 -16.5946 22.6006 -16.5946 -40.8445 GPRESSAVG: 4934000 19.2979 -12.1564 22.7217 -11.8244 19.5282 -16.4038 22.0864 -16.7952 -41.0802 TIMING: 4934000 CPU: 12928.3, 0.00261152/step Wall: 12928.3, 0.00261152/step, 3.67499 hours remaining, 206.316406 MB of memory in use. ENERGY: 4934000 589.9574 1902.4358 1847.3482 102.2720 -212467.5101 17999.4382 0.0000 0.0000 34600.7290 -155425.3296 299.5412 -190026.0586 -155335.8278 299.5797 -10.3240 22.9662 564189.0584 -0.7125 -0.7513 PRESSURE: 4935000 -63.8942 245.369 64.7569 245.369 -101.754 50.3556 64.7571 50.3551 38.9795 GPRESSURE: 4935000 -70.9484 204.497 82.7235 271.015 -56.6811 67.5304 -20.7879 -19.2888 94.2233 PRESSAVG: 4935000 -6.39916 -11.9147 -3.48941 -11.9147 26.3545 -14.0555 -3.48939 -14.0554 -14.7849 GPRESSAVG: 4935000 -6.44759 -12.0528 -3.12998 -12.058 26.4388 -14.2263 -3.13112 -14.0954 -14.6218 TIMING: 4935000 CPU: 12930.9, 0.00261214/step Wall: 12930.9, 0.00261214/step, 3.67514 hours remaining, 206.316406 MB of memory in use. ENERGY: 4935000 613.1009 1945.2140 1810.3301 120.1900 -212085.6518 17846.1083 0.0000 0.0000 34460.3226 -155290.3858 298.3257 -189750.7084 -155201.6171 299.8304 -42.2228 -11.1354 563116.0506 1.7235 1.7898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4935000 WRITING COORDINATES TO RESTART FILE AT STEP 4935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4936000 18.8095 121.281 130.205 121.282 74.0167 30.7063 130.206 30.7066 55.2551 GPRESSURE: 4936000 23.3071 107.64 104.854 69.1547 134.482 31.0921 39.331 -9.99058 90.1368 PRESSAVG: 4936000 -20.8538 24.8482 7.78266 24.8482 -11.3628 1.69198 7.78269 1.69201 29.0708 GPRESSAVG: 4936000 -20.6543 25.4905 7.17601 24.4211 -11.4814 1.81529 8.03953 1.97231 28.9818 TIMING: 4936000 CPU: 12933.6, 0.00262041/step Wall: 12933.6, 0.00262041/step, 3.68604 hours remaining, 206.441406 MB of memory in use. ENERGY: 4936000 607.6029 1873.1166 1814.5813 106.1174 -212995.0001 18332.9951 0.0000 0.0000 34607.4618 -155653.1251 299.5995 -190260.5869 -155559.6483 299.7899 49.3604 82.6420 563153.6550 -1.0486 -1.0513 LDB: ============= START OF LOAD BALANCING ============== 12937.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12937.6 LDB: =============== DONE WITH MIGRATION ================ 12937.6 LDB: ============= START OF LOAD BALANCING ============== 12937.8 LDB: Largest compute 5785 load 0.028434 is 23.8% of average load 0.119682 LDB: Average compute 0.001364 is 1.1% of average load 0.119682 LDB: TIME 12937.9 LOAD: AVG 0.119682 MAX 0.167095 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.938 MB LDB: TIME 12937.9 LOAD: AVG 0.119682 MAX 0.167095 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.938 MB LDB: TIME 12937.9 LOAD: AVG 0.119682 MAX 0.167095 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12937.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12937.9 PRESSURE: 4937000 -226.888 -69.7569 -10.1135 -69.7579 -101.427 89.6231 -10.1151 89.6225 -211.603 GPRESSURE: 4937000 -157.447 -120.266 -4.16674 -81.5381 -104.615 134.978 -50.5509 94.2508 -176.952 PRESSAVG: 4937000 4.93091 -2.8386 1.87687 -2.83859 19.3658 -21.1046 1.87682 -21.1046 -35.807 GPRESSAVG: 4937000 4.92217 -3.34708 2.157 -3.1444 19.5918 -21.0683 1.47024 -21.6336 -35.8429 TIMING: 4937000 CPU: 12936.2, 0.00260477/step Wall: 12936.2, 0.00260477/step, 3.66331 hours remaining, 206.066406 MB of memory in use. ENERGY: 4937000 666.2315 1847.6766 1810.8905 111.5831 -212721.3491 17986.6092 0.0000 0.0000 34761.9841 -155536.3741 300.9372 -190298.3583 -155441.8111 299.5534 -179.9726 -146.3380 562363.7943 -3.8368 -3.7763 PRESSURE: 4938000 121.387 23.399 -102.754 23.3988 49.0892 -91.094 -102.754 -91.093 36.1448 GPRESSURE: 4938000 163.083 120.6 -27.9992 -16.2815 130.188 -34.1543 -156.679 -138.88 18.6368 PRESSAVG: 4938000 22.4397 0.647603 -14.773 0.647617 16.8235 1.62593 -14.773 1.62587 -43.3457 GPRESSAVG: 4938000 22.3738 1.16555 -14.8952 0.848108 17.1133 1.80289 -14.8148 1.73549 -43.3408 TIMING: 4938000 CPU: 12938.8, 0.00259357/step Wall: 12938.8, 0.00259357/step, 3.64684 hours remaining, 206.066406 MB of memory in use. ENERGY: 4938000 634.7031 1928.9302 1811.0387 100.6608 -213314.0484 18397.1649 0.0000 0.0000 34656.1460 -155785.4046 300.0209 -190441.5506 -155689.0592 299.4708 68.8736 103.9695 562087.6878 -1.3608 -1.2846 PRESSURE: 4939000 109.104 75.5227 -69.2491 75.5235 -18.8527 -88.4687 -69.2492 -88.4692 94.7979 GPRESSURE: 4939000 90.484 148.342 -117.158 194.023 53.3692 -79.6398 -82.4117 -94.582 151.412 PRESSAVG: 4939000 32.1855 3.5642 1.76601 3.56422 -30.6801 -22.7239 1.76598 -22.7239 7.93673 GPRESSAVG: 4939000 32.1328 3.78606 1.49566 3.61099 -30.7593 -23.0546 2.1486 -22.5162 8.18311 TIMING: 4939000 CPU: 12941.3, 0.00259643/step Wall: 12941.3, 0.00259643/step, 3.65015 hours remaining, 206.066406 MB of memory in use. ENERGY: 4939000 655.5402 1859.9050 1826.1399 104.1844 -213031.3608 18374.0714 0.0000 0.0000 34798.7033 -155412.8167 301.2550 -190211.5200 -155319.3828 299.5724 61.6832 98.4216 562077.3998 3.1474 3.1855 PRESSURE: 4940000 -135.758 7.7173 182.294 7.71781 114.252 4.21828 182.294 4.21853 -109.07 GPRESSURE: 4940000 -93.7171 -39.9923 188.325 33.6816 143.212 12.4364 190.893 38.2779 -77.1334 PRESSAVG: 4940000 5.31508 37.5663 -1.50694 37.5664 23.0492 6.60698 -1.50691 6.60696 -40.2511 GPRESSAVG: 4940000 5.35937 36.8695 -1.07625 37.7349 22.9471 6.65508 -1.66792 6.90063 -40.1254 TIMING: 4940000 CPU: 12943.9, 0.00259501/step Wall: 12943.9, 0.00259501/step, 3.64743 hours remaining, 206.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4940000 633.4911 1908.5215 1830.1535 117.4195 -213067.7418 18300.6709 0.0000 0.0000 34536.4235 -155741.0617 298.9845 -190277.4851 -155642.9478 299.6212 -43.5252 -9.2127 562257.8365 -3.9623 -3.9396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4940000 WRITING COORDINATES TO RESTART FILE AT STEP 4940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12950.4 LDB: ============== END OF LOAD BALANCING =============== 12950.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12950.4 LDB: ============= START OF LOAD BALANCING ============== 12950.7 LDB: Largest compute 5785 load 0.029524 is 24.7% of average load 0.119634 LDB: Average compute 0.001361 is 1.1% of average load 0.119634 LDB: TIME 12950.7 LOAD: AVG 0.119634 MAX 0.16517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 12950.7 LOAD: AVG 0.119634 MAX 0.16517 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.355 MB LDB: TIME 12950.7 LOAD: AVG 0.119634 MAX 0.16517 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12950.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12950.7 PRESSURE: 4941000 -177.675 -94.0494 170.634 -94.0489 -10.1162 9.87109 170.634 9.87222 -92.1083 GPRESSURE: 4941000 -106.788 -83.0338 162.677 -124.874 15.3323 3.72516 97.1331 -8.23344 -83.5265 PRESSAVG: 4941000 1.7687 26.9673 18.6851 26.9674 -10.0187 37.275 18.6851 37.275 17.6468 GPRESSAVG: 4941000 1.75315 26.6886 18.6721 26.9872 -9.89346 37.2716 18.3179 37.4951 17.6733 TIMING: 4941000 CPU: 12949, 0.00505621/step Wall: 12949, 0.00505621/step, 7.10539 hours remaining, 205.531250 MB of memory in use. ENERGY: 4941000 662.5011 1933.6203 1799.3521 105.1573 -212866.9040 18235.3195 0.0000 0.0000 34369.8519 -155761.1017 297.5424 -190130.9536 -155663.2833 299.2888 -93.2998 -58.3276 562735.7593 3.1323 3.1777 PRESSURE: 4942000 -27.311 -11.7812 -11.3634 -11.783 -14.0507 20.5135 -11.3632 20.5148 -43.8675 GPRESSURE: 4942000 -67.0435 -37.8381 -43.472 93.1536 65.9316 13.279 -2.65447 -112.728 19.0902 PRESSAVG: 4942000 30.4231 -6.5488 -15.9812 -6.54878 2.10438 21.8615 -15.9812 21.8615 -32.6322 GPRESSAVG: 4942000 30.8103 -5.95253 -16.4502 -6.92361 1.89289 21.7138 -15.6066 21.7744 -33.0235 TIMING: 4942000 CPU: 12951.6, 0.00260135/step Wall: 12951.6, 0.00260135/step, 3.6549 hours remaining, 205.996094 MB of memory in use. ENERGY: 4942000 650.2695 1818.3163 1813.4715 101.2342 -212713.2846 18097.1914 0.0000 0.0000 34454.0299 -155778.7720 298.2712 -190232.8018 -155681.5461 298.7566 -28.4097 5.9928 561759.5540 -0.0349 -0.1067 PRESSURE: 4943000 -293.415 -65.6934 122.395 -65.6935 -17.2805 33.6146 122.394 33.6157 160.974 GPRESSURE: 4943000 -214.975 -35.3487 136.333 -75.8272 -25.0286 27.8271 94.8811 65.9219 185.527 PRESSAVG: 4943000 29.5245 -24.4567 0.772942 -24.4567 -35.8739 -6.37053 0.772995 -6.37052 11.3186 GPRESSAVG: 4943000 29.5054 -24.4731 0.855984 -24.1703 -35.5335 -6.29465 0.674462 -6.86226 11.2769 TIMING: 4943000 CPU: 12954.2, 0.00260339/step Wall: 12954.2, 0.00260339/step, 3.65704 hours remaining, 206.062500 MB of memory in use. ENERGY: 4943000 697.5564 1853.8723 1839.8560 102.4569 -212898.3895 18062.6463 0.0000 0.0000 34458.0390 -155883.9626 298.3059 -190342.0017 -155794.0129 298.8709 -49.9073 -18.1589 561048.6751 1.6564 1.7496 PRESSURE: 4944000 25.1756 -6.29612 92.8335 -6.29581 -11.7511 30.2435 92.8341 30.2445 -81.1175 GPRESSURE: 4944000 48.3879 -42.612 60.0206 62.8378 8.9297 20.168 46.5096 1.76559 -12.9813 PRESSAVG: 4944000 -23.2722 10.488 4.26588 10.488 -4.48509 11.7968 4.26589 11.7968 8.42032 GPRESSAVG: 4944000 -23.4403 10.5171 4.66094 9.92626 -4.56336 11.4388 3.73127 11.8211 8.70271 TIMING: 4944000 CPU: 12956.8, 0.00259864/step Wall: 12956.8, 0.00259864/step, 3.64964 hours remaining, 206.062500 MB of memory in use. ENERGY: 4944000 634.0134 1851.4190 1839.9184 106.8525 -212943.4415 18246.7039 0.0000 0.0000 34517.5640 -155746.9703 298.8212 -190264.5342 -155640.6171 298.9725 -22.5643 14.7788 561960.3241 -6.4457 -6.4336 LDB: ============= START OF LOAD BALANCING ============== 12960.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12960.8 LDB: =============== DONE WITH MIGRATION ================ 12960.8 LDB: ============= START OF LOAD BALANCING ============== 12961.1 LDB: Largest compute 5785 load 0.029897 is 25.0% of average load 0.119667 LDB: Average compute 0.001365 is 1.1% of average load 0.119667 LDB: TIME 12961.1 LOAD: AVG 0.119667 MAX 0.168472 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.793 MB LDB: TIME 12961.1 LOAD: AVG 0.119667 MAX 0.168472 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.793 MB LDB: TIME 12961.1 LOAD: AVG 0.119667 MAX 0.168472 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.793 MB LDB: ============== END OF LOAD BALANCING =============== 12961.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12961.1 PRESSURE: 4945000 19.5144 111.637 127.127 111.638 -374.629 20.3424 127.127 20.3451 -92.4623 GPRESSURE: 4945000 68.571 78.4205 59.8141 80.6311 -304.51 30.62 183.17 85.8717 -109.82 PRESSAVG: 4945000 1.92745 13.5175 -6.78039 13.5175 -11.8804 -3.80993 -6.78038 -3.80992 10.8301 GPRESSAVG: 4945000 2.35372 13.3511 -7.16964 13.7593 -12.041 -3.87707 -6.28263 -3.81985 10.7497 TIMING: 4945000 CPU: 12959.4, 0.00262455/step Wall: 12959.4, 0.00262455/step, 3.6853 hours remaining, 205.664062 MB of memory in use. ENERGY: 4945000 668.9555 1867.4286 1825.4000 109.6025 -212691.9311 17946.5789 0.0000 0.0000 34596.0197 -155677.9459 299.5004 -190273.9655 -155577.4230 299.7601 -149.1922 -115.2531 561987.4269 0.2924 0.3542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4945000 WRITING COORDINATES TO RESTART FILE AT STEP 4945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4946000 43.5146 -141.914 12.5774 -141.914 83.3288 -145.161 12.5774 -145.162 -138.812 GPRESSURE: 4946000 70.3435 -162.644 -0.205559 -122.268 121.546 -186.776 -59.1969 -140.936 -100.442 PRESSAVG: 4946000 15.3436 -3.66686 1.75184 -3.66688 -21.6923 6.4994 1.75181 6.49938 15.7881 GPRESSAVG: 4946000 15.3107 -3.5268 1.88991 -3.53297 -21.4605 6.47985 1.55837 6.7131 15.662 TIMING: 4946000 CPU: 12962.1, 0.00266179/step Wall: 12962.1, 0.00266179/step, 3.73685 hours remaining, 205.664062 MB of memory in use. ENERGY: 4946000 638.5768 2006.0460 1799.0275 110.0487 -212920.3848 18173.0868 0.0000 0.0000 34569.5687 -155624.0304 299.2714 -190193.5991 -155537.1397 299.5481 -3.9895 30.4826 561625.0300 3.1464 3.1707 PRESSURE: 4947000 43.923 -85.8192 156.905 -85.8195 -35.0864 -142.987 156.906 -142.989 -94.0838 GPRESSURE: 4947000 65.1719 -63.0221 149.851 -161.675 -56.7917 -171.503 74.8892 -134.424 6.00329 PRESSAVG: 4947000 5.18833 7.32533 10.5581 7.32532 -21.0895 15.0877 10.5581 15.0876 19.8702 GPRESSAVG: 4947000 5.28614 7.53222 10.4843 6.66598 -21.3029 14.9436 10.6502 14.8209 19.9141 TIMING: 4947000 CPU: 12964.7, 0.00260694/step Wall: 12964.7, 0.00260694/step, 3.65913 hours remaining, 205.867188 MB of memory in use. ENERGY: 4947000 592.0038 1907.2570 1871.9638 109.9967 -212721.7047 18143.3895 0.0000 0.0000 34286.6922 -155810.4016 296.8225 -190097.0938 -155718.2916 299.3384 -28.4157 4.7945 563126.2527 1.3230 1.2991 PRESSURE: 4948000 -123.652 31.442 101.72 31.4423 17.1814 126.229 101.72 126.229 -73.8293 GPRESSURE: 4948000 -59.7186 -10.4196 125.583 -3.98089 13.9214 134.301 99.2265 104.155 -25.892 PRESSAVG: 4948000 8.21249 34.8142 -0.715759 34.8143 13.9042 -32.0254 -0.715738 -32.0253 -18.7161 GPRESSAVG: 4948000 8.24027 34.3704 -0.782832 35.0681 13.7483 -31.8891 -0.669105 -31.8247 -18.7588 TIMING: 4948000 CPU: 12967.3, 0.00259927/step Wall: 12967.3, 0.00259927/step, 3.64764 hours remaining, 205.867188 MB of memory in use. ENERGY: 4948000 696.2294 1896.9884 1831.8321 104.9183 -213116.8580 18169.1614 0.0000 0.0000 34580.4318 -155837.2966 299.3655 -190417.7284 -155750.2673 298.2318 -60.0999 -23.8964 561737.4805 1.1335 1.0766 LDB: ============= START OF LOAD BALANCING ============== 12971.3 LDB: ============== END OF LOAD BALANCING =============== 12971.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12971.3 LDB: ============= START OF LOAD BALANCING ============== 12971.6 LDB: Largest compute 5785 load 0.028994 is 24.2% of average load 0.119600 LDB: Average compute 0.001361 is 1.1% of average load 0.119600 LDB: TIME 12971.6 LOAD: AVG 0.1196 MAX 0.167181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.695 MB LDB: TIME 12971.6 LOAD: AVG 0.1196 MAX 0.167181 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.699 MB LDB: TIME 12971.6 LOAD: AVG 0.1196 MAX 0.167181 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.699 MB LDB: ============== END OF LOAD BALANCING =============== 12971.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12971.6 PRESSURE: 4949000 -133.344 -11.6591 26.1157 -11.6593 14.7338 115.74 26.1169 115.739 -64.746 GPRESSURE: 4949000 -110.095 27.3059 -45.016 -33.8756 38.883 109.195 76.8974 35.0987 -13.1063 PRESSAVG: 4949000 15.5193 39.0825 9.14462 39.0825 -0.888685 3.96342 9.14462 3.96341 7.86209 GPRESSAVG: 4949000 15.3385 39.1947 9.62922 39.1241 -0.663533 3.92796 9.21069 3.68075 7.85661 TIMING: 4949000 CPU: 12969.9, 0.00261631/step Wall: 12969.9, 0.00261631/step, 3.67083 hours remaining, 205.980469 MB of memory in use. ENERGY: 4949000 654.3712 1929.3320 1864.9765 115.7989 -212739.9957 18049.3186 0.0000 0.0000 34684.7013 -155441.4971 300.2681 -190126.1984 -155354.7549 300.1220 -61.1187 -28.1060 561322.5590 7.4976 7.5105 PRESSURE: 4950000 58.2296 -29.0924 -1.1387 -29.0912 80.4298 -118.917 -1.13828 -118.918 -62.6996 GPRESSURE: 4950000 77.1965 44.8399 51.7225 -61.7076 110.911 -171.438 13.6658 -129.984 -15.3336 PRESSAVG: 4950000 7.44028 10.8587 11.9063 10.8587 -8.31346 9.48701 11.9062 9.48698 13.7634 GPRESSAVG: 4950000 7.65295 10.5768 11.9147 10.914 -8.41324 9.22726 11.8091 9.66897 13.5538 TIMING: 4950000 CPU: 12972.5, 0.00259446/step Wall: 12972.5, 0.00259446/step, 3.63945 hours remaining, 206.089844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4950000 626.5424 1882.5571 1847.7454 110.7235 -212641.6008 18071.4781 0.0000 0.0000 34494.1926 -155608.3617 298.6189 -190102.5543 -155503.0917 299.8922 25.3199 57.5913 562252.7255 4.2968 4.2645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4950000 WRITING COORDINATES TO RESTART FILE AT STEP 4950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4951000 -75.695 67.1445 -82.6412 67.1443 -30.7124 -59.3252 -82.6421 -59.3265 -182.937 GPRESSURE: 4951000 -33.6509 51.4784 -141.762 119.864 -15.7309 -139.294 -83.095 -56.7985 -134.604 PRESSAVG: 4951000 -11.356 2.90167 0.28989 2.90167 5.96914 -9.04186 0.289857 -9.0419 9.66485 GPRESSAVG: 4951000 -11.4676 3.09781 0.0588926 3.15924 5.78037 -8.84754 0.838379 -8.88516 9.80417 TIMING: 4951000 CPU: 12975.1, 0.00261059/step Wall: 12975.1, 0.00261059/step, 3.66136 hours remaining, 206.214844 MB of memory in use. ENERGY: 4951000 640.2749 1904.4220 1838.8500 99.4783 -212725.8872 18032.5903 0.0000 0.0000 34675.7412 -155534.5306 300.1906 -190210.2718 -155443.4170 299.8853 -96.4482 -61.3287 563028.4819 1.4260 1.3723 PRESSURE: 4952000 -162.044 1.42783 16.1019 1.42813 -147.982 43.6379 16.1021 43.6379 7.92046 GPRESSURE: 4952000 -119.386 3.0554 59.6675 29.5235 -81.9089 83.3449 -28.5758 16.9882 -10.2332 PRESSAVG: 4952000 -16.4268 -2.28525 21.7735 -2.28525 6.29095 15.0413 21.7735 15.0413 12.9894 GPRESSAVG: 4952000 -16.4647 -2.1854 22.0663 -2.7443 6.34306 15.4889 21.4527 14.8007 13.0837 TIMING: 4952000 CPU: 12977.7, 0.0025944/step Wall: 12977.7, 0.0025944/step, 3.63793 hours remaining, 206.214844 MB of memory in use. ENERGY: 4952000 660.6499 1923.5265 1851.4111 108.3557 -212751.5300 18077.2350 0.0000 0.0000 34514.1775 -155616.1743 298.7919 -190130.3518 -155519.8270 299.6362 -100.7018 -70.5092 562840.9470 0.9512 0.9874 LDB: ============= START OF LOAD BALANCING ============== 12981.7 LDB: ============== END OF LOAD BALANCING =============== 12981.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12981.7 LDB: ============= START OF LOAD BALANCING ============== 12982 LDB: Largest compute 5785 load 0.028426 is 23.8% of average load 0.119631 LDB: Average compute 0.001363 is 1.1% of average load 0.119631 LDB: TIME 12982 LOAD: AVG 0.119631 MAX 0.173098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.531 MB LDB: TIME 12982 LOAD: AVG 0.119631 MAX 0.173098 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.531 MB LDB: TIME 12982 LOAD: AVG 0.119631 MAX 0.173098 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.531 MB LDB: ============== END OF LOAD BALANCING =============== 12982 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12982 PRESSURE: 4953000 111.853 -84.2247 -15.4989 -84.223 -99.9428 46.1133 -15.499 46.113 159.898 GPRESSURE: 4953000 149.536 -87.2042 -131.998 -122.153 -48.5735 49.851 41.8957 40.8837 179.118 PRESSAVG: 4953000 28.6691 3.70068 -20.9707 3.70071 -21.8777 2.52072 -20.9707 2.52071 -5.25828 GPRESSAVG: 4953000 28.7203 3.4178 -21.0102 3.75178 -21.8704 2.14294 -20.9806 2.63781 -5.28731 TIMING: 4953000 CPU: 12980.3, 0.00261659/step Wall: 12980.3, 0.00261659/step, 3.66832 hours remaining, 206.804688 MB of memory in use. ENERGY: 4953000 643.0138 1857.3654 1828.9719 117.2503 -213198.6079 18348.4833 0.0000 0.0000 34598.5592 -155804.9640 299.5224 -190403.5232 -155710.5610 299.8018 57.2694 93.3602 561616.7954 0.5110 0.5208 PRESSURE: 4954000 169.651 -96.2191 -36.8502 -96.2188 -31.2916 162.268 -36.8506 162.269 -108.82 GPRESSURE: 4954000 167.578 -167.503 -37.8311 -76.7294 -43.027 161.164 -15.0136 175.704 14.4663 PRESSAVG: 4954000 26.908 -5.10337 1.17714 -5.10339 -10.6929 -0.423431 1.17716 -0.423437 -20.3851 GPRESSAVG: 4954000 26.8558 -5.31814 0.790579 -5.14739 -10.7855 -0.107985 1.29151 -0.297367 -20.1947 TIMING: 4954000 CPU: 12982.9, 0.00259775/step Wall: 12982.9, 0.00259775/step, 3.64119 hours remaining, 207.007812 MB of memory in use. ENERGY: 4954000 667.8128 1915.9870 1815.2523 102.4270 -213650.8049 18303.8558 0.0000 0.0000 34557.4803 -156287.9896 299.1668 -190845.4700 -156184.5518 298.1219 9.8464 46.3391 561525.8076 -1.3900 -1.3748 PRESSURE: 4955000 207.711 -72.3969 -39.242 -72.3973 -44.5532 15.7892 -39.2428 15.7891 -38.802 GPRESSURE: 4955000 222.289 -67.7255 -10.8203 -54.4184 -4.25519 -49.7349 -103.815 60.4921 -3.08177 PRESSAVG: 4955000 0.847205 -2.98774 -16.7565 -2.98774 0.876651 -13.3108 -16.7565 -13.3108 5.20429 GPRESSAVG: 4955000 0.853769 -2.68926 -16.3188 -2.98289 0.713958 -13.3721 -16.9984 -13.4523 5.23331 TIMING: 4955000 CPU: 12985.5, 0.00260308/step Wall: 12985.5, 0.00260308/step, 3.64793 hours remaining, 207.007812 MB of memory in use. ENERGY: 4955000 656.7725 1904.2826 1834.5527 105.2876 -213503.4867 18349.2157 0.0000 0.0000 34294.1929 -156359.1827 296.8875 -190653.3756 -156264.6388 297.3580 41.4520 71.6508 560538.4265 2.3094 2.2670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4955000 WRITING COORDINATES TO RESTART FILE AT STEP 4955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4956000 -205.366 -175.981 62.1168 -175.98 -63.8165 11.3113 62.1172 11.3113 -40.3074 GPRESSURE: 4956000 -169.522 -153.417 64.5947 -91.8315 -11.2263 -38.5995 7.43407 23.6672 -31.4639 PRESSAVG: 4956000 -9.85402 -24.8746 -27.2206 -24.8746 6.52682 12.0764 -27.2206 12.0765 17.2589 GPRESSAVG: 4956000 -9.70375 -25.3942 -27.7969 -24.8424 6.9467 12.1253 -26.7975 11.738 16.7287 TIMING: 4956000 CPU: 12988.2, 0.00267926/step Wall: 12988.2, 0.00267926/step, 3.75395 hours remaining, 207.007812 MB of memory in use. ENERGY: 4956000 654.4204 1910.8786 1823.4128 112.5057 -213270.5472 18189.5150 0.0000 0.0000 34518.0035 -156061.8110 298.8250 -190579.8146 -155958.8721 298.3507 -103.1632 -70.7374 562783.0096 4.6439 4.6572 LDB: ============= START OF LOAD BALANCING ============== 12992.2 LDB: ============== END OF LOAD BALANCING =============== 12992.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12992.2 LDB: ============= START OF LOAD BALANCING ============== 12992.5 LDB: Largest compute 5786 load 0.026694 is 22.3% of average load 0.119722 LDB: Average compute 0.001359 is 1.1% of average load 0.119722 LDB: TIME 12992.5 LOAD: AVG 0.119722 MAX 0.17424 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.629 MB LDB: TIME 12992.5 LOAD: AVG 0.119722 MAX 0.17424 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.633 MB LDB: TIME 12992.5 LOAD: AVG 0.119722 MAX 0.17424 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.633 MB LDB: ============== END OF LOAD BALANCING =============== 12992.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12992.5 PRESSURE: 4957000 57.4988 60.0925 -134.652 60.0931 123.516 74.0199 -134.651 74.0201 81.4114 GPRESSURE: 4957000 98.2913 88.8412 -138.44 41.5792 153.774 84.9209 -39.6344 77.2763 117.736 PRESSAVG: 4957000 -47.3052 5.916 3.3572 5.916 32.5812 10.6126 3.35719 10.6126 15.819 GPRESSAVG: 4957000 -47.5854 6.00678 3.47142 6.19033 32.2149 10.7843 3.15972 10.7776 16.3047 TIMING: 4957000 CPU: 12990.8, 0.00260397/step Wall: 12990.8, 0.00260397/step, 3.64773 hours remaining, 206.398438 MB of memory in use. ENERGY: 4957000 633.8679 1884.3437 1846.1847 102.0878 -213527.1483 18364.9492 0.0000 0.0000 34612.3550 -156083.3600 299.6418 -190695.7150 -155989.7122 298.2621 87.4755 123.2671 560933.7814 0.3650 0.3114 PRESSURE: 4958000 -211.808 -240.254 74.1649 -240.255 -4.43093 154.23 74.1651 154.23 40.0917 GPRESSURE: 4958000 -204.999 -340.239 28.5276 -210.784 30.2971 165.266 43.5485 168.531 103.257 PRESSAVG: 4958000 25.5902 1.56528 -3.76664 1.56528 -40.967 12.2487 -3.76665 12.2487 34.7859 GPRESSAVG: 4958000 25.31 1.49174 -3.49122 1.14381 -40.9358 12.1662 -3.66957 12.607 34.673 TIMING: 4958000 CPU: 12993.4, 0.00260229/step Wall: 12993.4, 0.00260229/step, 3.64465 hours remaining, 206.601562 MB of memory in use. ENERGY: 4958000 612.2176 1868.3702 1848.5369 110.3427 -213137.5864 18017.4352 0.0000 0.0000 34605.7424 -156074.9415 299.5846 -190680.6839 -155975.9538 297.8446 -58.7156 -23.8150 561867.8432 6.4697 6.3490 PRESSURE: 4959000 -10.0151 -48.8393 -40.8149 -48.8388 -176.779 8.12109 -40.8155 8.12051 -1.0406 GPRESSURE: 4959000 -15.972 -110.9 -156.862 87.1231 -80.0651 31.1033 -20.9732 32.0302 13.9108 PRESSAVG: 4959000 -3.05872 12.1788 -29.4456 12.1789 3.7118 -12.0883 -29.4456 -12.0883 0.239416 GPRESSAVG: 4959000 -3.01771 12.0088 -29.6988 12.5834 3.36359 -12.2565 -29.3019 -12.2595 0.472701 TIMING: 4959000 CPU: 12996, 0.00259588/step Wall: 12996, 0.00259588/step, 3.63495 hours remaining, 206.601562 MB of memory in use. ENERGY: 4959000 628.5222 1859.2568 1857.3899 115.4258 -213169.1915 18043.2077 0.0000 0.0000 34675.6030 -155989.7862 300.1894 -190665.3892 -155902.1905 298.4558 -62.6115 -27.3754 560998.2546 0.2975 0.2729 PRESSURE: 4960000 -117.835 -60.2899 233.28 -60.2901 -295.809 -33.0731 233.283 -33.073 -162.876 GPRESSURE: 4960000 -138.919 -93.4172 296.426 -32.8944 -174.734 -88.0074 292.28 -4.33967 -162.03 PRESSAVG: 4960000 2.53792 12.209 -34.2956 12.209 -1.55922 34.4653 -34.2956 34.4653 6.538 GPRESSAVG: 4960000 2.81132 12.5251 -34.2236 12.3348 -1.59855 34.3268 -34.3605 34.0988 6.28999 TIMING: 4960000 CPU: 12998.6, 0.00260161/step Wall: 12998.6, 0.00260161/step, 3.64225 hours remaining, 206.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4960000 658.9567 1887.9816 1827.4249 109.7704 -212531.0161 17920.1895 0.0000 0.0000 34422.4012 -155704.2919 297.9974 -190126.6931 -155613.1791 299.4706 -192.1733 -158.5611 562402.1146 2.5056 2.5009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4960000 WRITING COORDINATES TO RESTART FILE AT STEP 4960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13002.7 LDB: ============== END OF LOAD BALANCING =============== 13002.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13002.7 LDB: ============= START OF LOAD BALANCING ============== 13003 LDB: Largest compute 5785 load 0.027703 is 23.1% of average load 0.119670 LDB: Average compute 0.001366 is 1.1% of average load 0.119670 LDB: TIME 13003 LOAD: AVG 0.11967 MAX 0.172074 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.816 MB LDB: TIME 13003 LOAD: AVG 0.11967 MAX 0.172074 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.816 MB LDB: TIME 13003 LOAD: AVG 0.11967 MAX 0.172074 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13003 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13003 PRESSURE: 4961000 -141.035 -149.671 98.8751 -149.672 -66.9085 -55.9618 98.8752 -55.9625 60.0531 GPRESSURE: 4961000 -68.893 -118.489 46.1653 -185.746 -42.1508 -29.0219 129.095 -131.055 62.6708 PRESSAVG: 4961000 23.3418 -35.9896 -5.66915 -35.9896 -19.3333 0.36001 -5.66918 0.360002 -1.71593 GPRESSAVG: 4961000 23.3743 -35.817 -5.91027 -36.1801 -19.3211 0.233486 -5.39084 0.779553 -1.74821 TIMING: 4961000 CPU: 13001.3, 0.00269348/step Wall: 13001.3, 0.00269348/step, 3.77013 hours remaining, 205.019531 MB of memory in use. ENERGY: 4961000 647.0001 1883.7544 1839.5661 111.2253 -212963.6458 18113.8484 0.0000 0.0000 34648.6766 -155719.5751 299.9563 -190368.2517 -155627.4639 299.2396 -49.2967 -16.1243 561849.2569 0.7642 0.7683 PRESSURE: 4962000 -50.1471 48.4863 72.8216 48.4868 -90.0712 62.1088 72.8229 62.1087 -51.8399 GPRESSURE: 4962000 0.164171 86.3542 61.3969 91.408 -43.0892 -1.06951 41.6581 92.3845 -51.7543 PRESSAVG: 4962000 -29.4302 -15.6908 -38.9173 -15.6908 20.333 10.865 -38.9173 10.865 13.1542 GPRESSAVG: 4962000 -29.4803 -15.9068 -38.9268 -16.1667 20.3245 11.3213 -39.2208 10.6951 13.0307 TIMING: 4962000 CPU: 13003.9, 0.002596/step Wall: 13003.9, 0.002596/step, 3.63295 hours remaining, 205.347656 MB of memory in use. ENERGY: 4962000 658.2980 1806.2631 1858.3186 123.4252 -212420.0914 17922.4965 0.0000 0.0000 34630.6962 -155420.5937 299.8006 -190051.2899 -155326.1573 299.5705 -64.0194 -31.5598 563609.6647 1.3523 1.2917 PRESSURE: 4963000 126.802 -21.0443 183.848 -21.0434 -122.761 -57.485 183.848 -57.485 -45.465 GPRESSURE: 4963000 191.606 -42.117 131.082 -44.1803 -104.553 -19.6261 211.642 -72.3317 -21.5346 PRESSAVG: 4963000 5.74766 -4.99421 -14.505 -4.99421 30.6943 30.1659 -14.505 30.166 -29.7935 GPRESSAVG: 4963000 5.633 -4.87717 -14.3415 -4.5951 30.7391 29.8879 -14.5124 30.1863 -29.7142 TIMING: 4963000 CPU: 13006.5, 0.00259822/step Wall: 13006.5, 0.00259822/step, 3.63534 hours remaining, 205.347656 MB of memory in use. ENERGY: 4963000 673.6349 1917.9507 1822.8559 102.1403 -212547.0284 18141.1459 0.0000 0.0000 34799.0847 -155090.2160 301.2583 -189889.3007 -154987.2751 300.7406 -13.8078 21.8394 562505.5257 2.2161 2.2193 PRESSURE: 4964000 -238.424 46.8538 -115.592 46.8556 -370.881 -24.6487 -115.592 -24.649 -123.883 GPRESSURE: 4964000 -231.196 43.8459 -96.8888 30.3818 -304.699 -24.5294 -157.782 29.9867 -103.652 PRESSAVG: 4964000 10.2714 23.6096 1.01421 23.6096 -21.2344 -4.28486 1.01421 -4.28494 1.03542 GPRESSAVG: 4964000 10.5072 23.7934 0.972879 23.5238 -21.3704 -4.39431 1.26676 -4.47258 1.14568 TIMING: 4964000 CPU: 13009.1, 0.00259915/step Wall: 13009.1, 0.00259915/step, 3.63592 hours remaining, 205.347656 MB of memory in use. ENERGY: 4964000 633.7715 1870.4392 1851.9513 108.6983 -212537.6074 17922.8135 0.0000 0.0000 34369.5628 -155780.3706 297.5399 -190149.9335 -155686.4464 299.9626 -244.3959 -213.1822 563628.1577 -3.3092 -3.2392 LDB: ============= START OF LOAD BALANCING ============== 13013.1 LDB: ============== END OF LOAD BALANCING =============== 13013.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13013.1 LDB: ============= START OF LOAD BALANCING ============== 13013.4 LDB: Largest compute 5786 load 0.028121 is 23.5% of average load 0.119683 LDB: Average compute 0.001359 is 1.1% of average load 0.119683 LDB: TIME 13013.4 LOAD: AVG 0.119683 MAX 0.173995 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.531 MB LDB: TIME 13013.4 LOAD: AVG 0.119683 MAX 0.173995 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.734 MB LDB: TIME 13013.4 LOAD: AVG 0.119683 MAX 0.173995 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.734 MB LDB: ============== END OF LOAD BALANCING =============== 13013.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13013.4 PRESSURE: 4965000 197.592 -15.3372 48.2406 -15.339 61.3197 102.306 48.2409 102.306 -66.8996 GPRESSURE: 4965000 194.087 70.9859 -2.60802 -45.0306 145.632 151.226 93.8212 53.039 -37.8305 PRESSAVG: 4965000 -12.9594 34.2655 11.1376 34.2655 -19.9375 2.44503 11.1376 2.44505 35.561 GPRESSAVG: 4965000 -12.8993 34.2759 11.02 34.9676 -19.867 2.88702 11.4442 2.35003 35.5935 TIMING: 4965000 CPU: 13011.7, 0.00261776/step Wall: 13011.7, 0.00261776/step, 3.66123 hours remaining, 205.222656 MB of memory in use. ENERGY: 4965000 650.5274 1868.2362 1836.0683 111.5933 -212799.5717 18253.8251 0.0000 0.0000 34406.9006 -155672.4207 297.8632 -190079.3213 -155582.3320 298.7077 64.0040 100.6294 561385.7309 0.8881 0.9424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4965000 WRITING COORDINATES TO RESTART FILE AT STEP 4965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4966000 -138.683 -175.81 -80.5919 -175.81 136.88 -25.9242 -80.5927 -25.9234 140.201 GPRESSURE: 4966000 -69.7288 -117.615 -31.3188 -205.258 146.577 -131.671 -52.0735 -50.8588 144.633 PRESSAVG: 4966000 -3.34676 3.08052 17.1838 3.0805 -4.7976 -35.4847 17.1838 -35.4848 1.93385 GPRESSAVG: 4966000 -3.32693 2.82784 17.3598 3.18743 -4.80869 -35.2911 17.1074 -35.4902 2.06484 TIMING: 4966000 CPU: 13014.3, 0.00262001/step Wall: 13014.3, 0.00262001/step, 3.66364 hours remaining, 205.222656 MB of memory in use. ENERGY: 4966000 603.8433 1834.9360 1856.0325 107.2481 -212493.4118 18096.1345 0.0000 0.0000 34621.5952 -155373.6222 299.7218 -189995.2174 -155287.0408 299.6094 46.1325 73.8269 561888.2994 -2.0702 -2.0236 PRESSURE: 4967000 -144.474 -117.457 -118.076 -117.457 -301.511 -2.88298 -118.075 -2.8832 -67.1745 GPRESSURE: 4967000 -115.615 -57.9869 -136.259 -205.331 -275.514 -9.23877 -79.3323 -72.4881 -16.5031 PRESSAVG: 4967000 16.6881 -31.0649 13.5389 -31.0649 3.19831 2.42563 13.539 2.42564 -18.937 GPRESSAVG: 4967000 16.7646 -30.8756 13.3478 -31.605 3.148 2.28561 13.4409 2.53658 -18.8391 TIMING: 4967000 CPU: 13016.9, 0.00259654/step Wall: 13016.9, 0.00259654/step, 3.63011 hours remaining, 205.222656 MB of memory in use. ENERGY: 4967000 640.3801 1838.2422 1844.9807 114.0262 -212474.5434 17743.7022 0.0000 0.0000 34730.6405 -155562.5716 300.6658 -190293.2121 -155462.6008 299.8308 -171.0531 -135.8772 562175.3473 0.3164 0.3578 PRESSURE: 4968000 -56.423 -30.9532 48.6753 -30.9533 -265.153 -30.1527 48.6758 -30.1525 -81.9928 GPRESSURE: 4968000 14.9971 -56.6166 121.829 -65.9112 -202.366 14.2837 -50.9525 55.3582 -115.623 PRESSAVG: 4968000 -2.10664 7.00982 -10.8416 7.00987 10.4033 4.62289 -10.8416 4.62287 -7.075 GPRESSAVG: 4968000 -2.13495 7.16469 -10.7865 7.04552 10.6522 4.33728 -10.6169 5.09526 -7.12437 TIMING: 4968000 CPU: 13019.5, 0.00259336/step Wall: 13019.5, 0.00259336/step, 3.62495 hours remaining, 205.222656 MB of memory in use. ENERGY: 4968000 646.6964 1940.3635 1842.9569 110.2741 -212870.5862 18094.3561 0.0000 0.0000 34506.2671 -155729.6722 298.7234 -190235.9392 -155630.2165 299.7377 -134.5230 -100.9975 562233.7938 0.4072 0.4643 LDB: ============= START OF LOAD BALANCING ============== 13023.6 LDB: ============== END OF LOAD BALANCING =============== 13023.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13023.6 LDB: ============= START OF LOAD BALANCING ============== 13023.8 LDB: Largest compute 5785 load 0.028071 is 23.5% of average load 0.119651 LDB: Average compute 0.001364 is 1.1% of average load 0.119651 LDB: TIME 13023.8 LOAD: AVG 0.119651 MAX 0.170964 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.766 MB LDB: TIME 13023.8 LOAD: AVG 0.119651 MAX 0.170964 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: TIME 13023.8 LOAD: AVG 0.119651 MAX 0.170964 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13023.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13023.8 PRESSURE: 4969000 52.5552 -79.0463 113.558 -79.047 -27.6259 186.744 113.557 186.745 -252.305 GPRESSURE: 4969000 104.587 -132.559 101.304 -56.3353 -79.9314 187.339 135.459 149.656 -147.868 PRESSAVG: 4969000 16.1327 20.7594 18.044 20.7594 -9.76312 -2.91204 18.044 -2.91201 -3.10543 GPRESSAVG: 4969000 16.3016 20.2454 18.2528 21.0074 -9.83038 -2.85557 17.734 -3.01056 -3.04593 TIMING: 4969000 CPU: 13022.1, 0.00260264/step Wall: 13022.1, 0.00260264/step, 3.63719 hours remaining, 205.277344 MB of memory in use. ENERGY: 4969000 653.4714 1872.1836 1845.3277 100.3901 -213197.5877 18282.0016 0.0000 0.0000 34443.3160 -156000.8972 298.1784 -190444.2132 -155902.8590 299.1423 -75.7919 -41.0706 562977.5579 1.0881 1.1417 PRESSURE: 4970000 -423.578 31.9977 -51.3089 31.9978 -288.586 179.292 -51.3085 179.291 -367.529 GPRESSURE: 4970000 -392.504 -48.6942 -45.0133 16.0438 -310.633 206.279 -59.1672 147.09 -270.227 PRESSAVG: 4970000 -8.39945 8.70725 -27.7552 8.7073 -11.0444 7.39237 -27.7552 7.39237 26.6889 GPRESSAVG: 4970000 -8.48446 8.27477 -27.1499 9.04827 -11.0748 7.50682 -28.0201 7.5548 26.8436 TIMING: 4970000 CPU: 13024.7, 0.00259806/step Wall: 13024.7, 0.00259806/step, 3.63007 hours remaining, 205.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4970000 641.5751 1878.7830 1829.0190 117.6245 -212809.0357 17775.1713 0.0000 0.0000 34428.3391 -156138.5236 298.0488 -190566.8627 -156042.0941 298.0217 -359.8978 -324.4550 563668.2372 2.4150 2.4281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4970000 WRITING COORDINATES TO RESTART FILE AT STEP 4970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4971000 -95.7987 55.7971 -55.9726 55.7973 -278.795 -72.0376 -55.9717 -72.0383 -439.713 GPRESSURE: 4971000 -79.8815 17.5316 26.836 91.6948 -234.597 -114.728 -106.891 -97.2731 -395.557 PRESSAVG: 4971000 -28.0738 14.0108 4.79118 14.0108 14.3551 -2.05823 4.79122 -2.05816 9.83988 GPRESSAVG: 4971000 -27.9791 14.5197 5.27277 13.6721 14.2244 -2.34641 4.71936 -2.10046 9.77604 TIMING: 4971000 CPU: 13027.7, 0.0030066/step Wall: 13027.7, 0.0030066/step, 4.20005 hours remaining, 205.480469 MB of memory in use. ENERGY: 4971000 717.8059 1881.3339 1817.9174 101.3355 -212852.0115 17891.5569 0.0000 0.0000 34357.7004 -156084.3614 297.4373 -190442.0618 -155991.7993 298.3055 -271.4355 -236.6783 562160.6808 -1.2929 -1.3262 PRESSURE: 4972000 -50.3808 -123.953 68.3663 -123.955 -136.934 -41.2466 68.3644 -41.2474 -104.617 GPRESSURE: 4972000 -28.0474 -95.6038 98.1562 -93.5319 -56.2685 17.7604 29.0348 -123.163 -111.112 PRESSAVG: 4972000 22.3062 12.319 29.3468 12.3189 -56.9063 8.65774 29.3468 8.65775 36.5598 GPRESSAVG: 4972000 22.1571 12.5968 28.9874 12.3624 -56.9199 8.99367 29.6793 8.54162 36.5984 TIMING: 4972000 CPU: 13030.3, 0.00259868/step Wall: 13030.3, 0.00259868/step, 3.62949 hours remaining, 205.480469 MB of memory in use. ENERGY: 4972000 635.6508 1967.3233 1823.6670 101.0422 -213074.5767 18102.9702 0.0000 0.0000 34589.6360 -155854.2871 299.4451 -190443.9231 -155761.1663 298.0842 -97.3107 -65.1426 561207.0652 0.6532 0.6119 LDB: ============= START OF LOAD BALANCING ============== 13034.4 LDB: ============== END OF LOAD BALANCING =============== 13034.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13034.4 LDB: ============= START OF LOAD BALANCING ============== 13034.6 LDB: Largest compute 5785 load 0.027487 is 23.0% of average load 0.119693 LDB: Average compute 0.001366 is 1.1% of average load 0.119693 LDB: TIME 13034.6 LOAD: AVG 0.119693 MAX 0.172414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.539 MB LDB: TIME 13034.6 LOAD: AVG 0.119693 MAX 0.172414 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.539 MB LDB: TIME 13034.6 LOAD: AVG 0.119693 MAX 0.172414 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13034.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13034.6 PRESSURE: 4973000 -245.335 59.5584 -63.2224 59.5595 -198.75 -164.111 -63.2229 -164.111 -352.701 GPRESSURE: 4973000 -253.468 144.605 -25.2826 -51.8449 -118.195 -102.923 -112.535 -229.015 -326.606 PRESSAVG: 4973000 30.8325 -15.8113 -7.08705 -15.8113 -49.7968 -20.8346 -7.08708 -20.8346 9.95732 GPRESSAVG: 4973000 31.0442 -15.9411 -7.34027 -15.7791 -49.7051 -21.2557 -7.0686 -21.0421 9.74994 TIMING: 4973000 CPU: 13032.9, 0.00261491/step Wall: 13032.9, 0.00261491/step, 3.65144 hours remaining, 205.734375 MB of memory in use. ENERGY: 4973000 676.2808 1917.2805 1856.9356 108.9843 -212540.8734 17827.2665 0.0000 0.0000 34751.6904 -155402.4353 300.8481 -190154.1257 -155302.8419 300.1171 -265.5951 -232.7563 562883.6926 -3.0023 -2.9703 PRESSURE: 4974000 -97.41 -136.843 3.94115 -136.844 321.149 -75.2628 3.9403 -75.2635 311.226 GPRESSURE: 4974000 -42.3862 -119.214 16.5971 -165.172 341.142 -28.3905 2.93071 -63.1084 325.775 PRESSAVG: 4974000 -7.34198 21.0451 -20.942 21.0451 19.3907 -15.9403 -20.942 -15.9404 2.27068 GPRESSAVG: 4974000 -7.37428 20.968 -21.023 21.1845 19.3708 -15.7419 -20.6992 -15.8155 2.33648 TIMING: 4974000 CPU: 13035.5, 0.00259642/step Wall: 13035.5, 0.00259642/step, 3.62489 hours remaining, 206.062500 MB of memory in use. ENERGY: 4974000 620.2973 1909.7094 1837.8673 120.1856 -213488.2962 18523.2323 0.0000 0.0000 34596.7374 -155880.2669 299.5066 -190477.0043 -155780.1842 299.1763 178.3217 208.1770 561468.0180 4.7731 4.7777 PRESSURE: 4975000 -53.1536 -67.7576 39.9817 -67.7567 -230.964 61.2587 39.9806 61.2583 -124.573 GPRESSURE: 4975000 -35.2408 -89.876 18.3105 -30.4308 -208.055 63.896 48.1994 -27.0704 -76.8466 PRESSAVG: 4975000 49.5813 -24.2765 -1.3803 -24.2765 -25.4034 16.1022 -1.38034 16.1023 -13.5337 GPRESSAVG: 4975000 49.4104 -23.7649 -1.33573 -24.4852 -25.2888 16.8461 -1.36004 15.4532 -13.5347 TIMING: 4975000 CPU: 13038.1, 0.00259455/step Wall: 13038.1, 0.00259455/step, 3.62155 hours remaining, 206.062500 MB of memory in use. ENERGY: 4975000 702.6716 1858.5551 1847.4977 110.5538 -212806.0049 18129.7060 0.0000 0.0000 34599.4610 -155557.5598 299.5302 -190157.0208 -155455.5972 299.7904 -136.2301 -106.7141 562539.0786 3.5480 3.5290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4975000 WRITING COORDINATES TO RESTART FILE AT STEP 4975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4976000 -188.36 3.967 -35.5477 3.96659 385.386 176.225 -35.5473 176.223 -62.3176 GPRESSURE: 4976000 -101.949 -4.21083 -3.9349 54.1768 398.911 195.324 -8.7936 220.525 -54.8685 PRESSAVG: 4976000 -9.38721 1.01231 -1.03059 1.01231 17.8104 -22.8618 -1.03059 -22.8618 -18.5425 GPRESSAVG: 4976000 -9.06123 1.08168 -0.985953 0.990079 17.5335 -23.4866 -1.01913 -21.917 -18.6117 TIMING: 4976000 CPU: 13040.8, 0.00263066/step Wall: 13040.8, 0.00263066/step, 3.67123 hours remaining, 206.062500 MB of memory in use. ENERGY: 4976000 675.4741 1881.1590 1842.3726 102.7398 -213149.6700 18174.0382 0.0000 0.0000 34587.7507 -155886.1355 299.4288 -190473.8862 -155788.6131 299.4590 44.9026 80.6980 561016.4441 -3.3731 -3.3798 LDB: ============= START OF LOAD BALANCING ============== 13044.8 LDB: ============== END OF LOAD BALANCING =============== 13044.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13044.8 LDB: ============= START OF LOAD BALANCING ============== 13045.1 LDB: Largest compute 5785 load 0.027518 is 23.0% of average load 0.119715 LDB: Average compute 0.001367 is 1.1% of average load 0.119715 LDB: TIME 13045.1 LOAD: AVG 0.119715 MAX 0.174557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 13045.1 LOAD: AVG 0.119715 MAX 0.174557 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.633 MB LDB: TIME 13045.1 LOAD: AVG 0.119715 MAX 0.174557 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13045.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13045.1 PRESSURE: 4977000 -217.368 68.6343 -165.184 68.634 -434.137 -79.1264 -165.184 -79.1266 -201.685 GPRESSURE: 4977000 -167.336 123.183 -217.232 65.9683 -401.197 -56.2167 -111.411 -53.5745 -185.24 PRESSAVG: 4977000 -9.63368 28.3532 2.40358 28.3532 -4.3682 -24.4004 2.4036 -24.4004 11.0994 GPRESSAVG: 4977000 -9.55539 28.4068 2.36028 28.3036 -4.4989 -24.1232 2.12525 -24.2893 11.1948 TIMING: 4977000 CPU: 13043.4, 0.00259971/step Wall: 13043.4, 0.00259971/step, 3.62732 hours remaining, 206.234375 MB of memory in use. ENERGY: 4977000 672.6518 1874.7824 1835.7014 110.0708 -212625.5102 17674.1791 0.0000 0.0000 34478.6361 -155979.4886 298.4842 -190458.1247 -155876.3285 298.8920 -284.3967 -251.2575 560719.1932 -0.9675 -0.9532 PRESSURE: 4978000 -9.73439 -20.4257 -115.272 -20.4251 -63.6783 -146.41 -115.273 -146.41 -129.048 GPRESSURE: 4978000 19.7098 54.7763 -128.265 -83.5232 -2.38169 -123.002 -78.284 -61.0439 -127.261 PRESSAVG: 4978000 35.3616 3.38086 -8.26403 3.38085 -18.3165 -13.9762 -8.26406 -13.9762 -2.33494 GPRESSAVG: 4978000 34.8525 2.89207 -8.1542 3.71068 -18.1163 -13.983 -8.06663 -14.5164 -2.38044 TIMING: 4978000 CPU: 13046, 0.00259011/step Wall: 13046, 0.00259011/step, 3.6132 hours remaining, 206.250000 MB of memory in use. ENERGY: 4978000 664.1767 1907.3449 1838.3791 99.8908 -212779.8496 18053.7770 0.0000 0.0000 34545.3272 -155670.9540 299.0616 -190216.2812 -155577.3686 299.1933 -67.4870 -36.6443 561467.4289 4.9034 4.7853 PRESSURE: 4979000 -40.4882 45.7688 95.9032 45.77 64.7723 -71.9136 95.9036 -71.913 -318.393 GPRESSURE: 4979000 -33.4438 81.3738 121.317 19.3515 77.7259 -77.6893 41.7463 -32.5154 -231.851 PRESSAVG: 4979000 -15.9862 7.42476 -20.8068 7.42477 15.5287 7.88622 -20.8068 7.88618 -25.1456 GPRESSAVG: 4979000 -15.688 7.76766 -21.0933 7.05288 15.4782 7.82733 -20.5065 8.03538 -25.3129 TIMING: 4979000 CPU: 13048.6, 0.00260396/step Wall: 13048.6, 0.00260396/step, 3.6318 hours remaining, 206.250000 MB of memory in use. ENERGY: 4979000 647.5641 1985.7341 1837.8770 113.9201 -213251.2105 18305.4942 0.0000 0.0000 34647.8129 -155712.8081 299.9488 -190360.6210 -155626.3019 299.8125 -98.0364 -62.5229 562376.9377 -8.5344 -8.5076 PRESSURE: 4980000 121.533 19.8648 -134.448 19.8642 -173.38 44.8614 -134.447 44.8618 53.0986 GPRESSURE: 4980000 109.691 8.23619 -114.972 68.3279 -120.903 7.38497 -60.4262 55.4442 117.924 PRESSAVG: 4980000 14.0119 15.4603 -10.7277 15.4603 -4.21725 -3.07368 -10.7277 -3.0737 -8.49042 GPRESSAVG: 4980000 13.9493 15.6544 -10.2203 15.5222 -4.35356 -3.12587 -10.7457 -3.10484 -8.37379 TIMING: 4980000 CPU: 13051.2, 0.00260755/step Wall: 13051.2, 0.00260755/step, 3.63608 hours remaining, 206.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4980000 626.6096 1893.7423 1831.2960 102.8243 -212836.7466 17951.1582 0.0000 0.0000 34460.1800 -155970.9362 298.3244 -190431.1162 -155874.4281 299.3279 0.4172 35.5705 560807.1671 0.4348 0.4073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4980000 WRITING COORDINATES TO RESTART FILE AT STEP 4980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13055.2 LDB: ============== END OF LOAD BALANCING =============== 13055.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13055.2 LDB: ============= START OF LOAD BALANCING ============== 13055.5 LDB: Largest compute 5785 load 0.028048 is 23.4% of average load 0.119649 LDB: Average compute 0.001367 is 1.1% of average load 0.119649 LDB: TIME 13055.5 LOAD: AVG 0.119649 MAX 0.171754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.211 MB LDB: TIME 13055.5 LOAD: AVG 0.119649 MAX 0.171754 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.211 MB LDB: TIME 13055.5 LOAD: AVG 0.119649 MAX 0.171754 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.211 MB LDB: ============== END OF LOAD BALANCING =============== 13055.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13055.5 PRESSURE: 4981000 26.052 31.8076 -65.7296 31.8069 -69.0452 -117.994 -65.729 -117.993 -101.247 GPRESSURE: 4981000 50.9531 38.6995 -41.4552 56.4093 -7.89176 -193.173 -19.376 13.4751 -88.5287 PRESSAVG: 4981000 23.7843 13.1115 -27.5428 13.1115 -0.838502 37.1319 -27.5428 37.1318 -28.2783 GPRESSAVG: 4981000 23.7961 13.2297 -27.8507 13.4232 -0.883823 37.3651 -27.9529 36.7839 -28.4732 TIMING: 4981000 CPU: 13053.8, 0.00263679/step Wall: 13053.8, 0.00263679/step, 3.67612 hours remaining, 206.117188 MB of memory in use. ENERGY: 4981000 630.1840 1934.6209 1839.1513 106.9926 -213529.6182 18251.8656 0.0000 0.0000 34697.0795 -156069.7242 300.3753 -190766.8038 -155969.4983 298.5925 -48.0801 -15.1558 561439.6875 -1.7775 -1.8537 PRESSURE: 4982000 -12.4168 19.7649 -20.3401 19.7649 -39.2538 33.1746 -20.3396 33.1747 148.041 GPRESSURE: 4982000 -7.48035 128.264 39.4803 -57.6108 32.9391 -5.42551 -1.517 9.17314 175.778 PRESSAVG: 4982000 5.32241 -8.99956 14.6974 -8.99954 8.44577 0.756688 14.6975 0.756651 -23.8356 GPRESSAVG: 4982000 5.39314 -8.96346 14.7018 -9.17086 8.28111 0.681712 15.1005 0.765476 -23.6293 TIMING: 4982000 CPU: 13056.4, 0.0026071/step Wall: 13056.4, 0.0026071/step, 3.634 hours remaining, 206.117188 MB of memory in use. ENERGY: 4982000 614.9212 1910.4174 1827.9794 106.6172 -213606.6577 18504.3200 0.0000 0.0000 34738.6861 -155903.7163 300.7355 -190642.4024 -155796.8401 298.7246 32.1236 67.0789 561505.0885 -3.3558 -3.3184 PRESSURE: 4983000 -240.89 45.8357 66.9584 45.8366 -27.2741 223.009 66.9583 223.009 -1.98141 GPRESSURE: 4983000 -166.186 -23.4603 118.84 17.1615 -42.5842 175.534 57.7235 125.762 35.3923 PRESSAVG: 4983000 -5.1975 4.79469 -1.84306 4.79466 -6.36304 40.3825 -1.84305 40.3825 11.9731 GPRESSAVG: 4983000 -5.21216 4.60176 -1.86728 4.64312 -6.42166 40.4573 -1.85702 40.4138 12.1152 TIMING: 4983000 CPU: 13059, 0.00259656/step Wall: 13059, 0.00259656/step, 3.61859 hours remaining, 206.117188 MB of memory in use. ENERGY: 4983000 595.2265 1887.0198 1817.0556 112.2668 -213111.5658 18019.0033 0.0000 0.0000 34435.2768 -156245.7170 298.1088 -190680.9938 -156149.6778 298.5459 -90.0485 -57.7927 561149.7749 0.1375 0.1604 PRESSURE: 4984000 -44.8886 95.0894 65.3694 95.0909 -11.0369 -59.2829 65.3699 -59.2821 -215.745 GPRESSURE: 4984000 27.301 89.4101 60.7087 76.1698 2.08821 -18.5724 33.0385 -109.99 -215.052 PRESSAVG: 4984000 -7.05804 21.9776 27.2447 21.9776 9.37118 33.2201 27.2447 33.22 11.7547 GPRESSAVG: 4984000 -7.01355 22.1312 27.1811 21.9259 9.39934 32.8125 27.0463 33.3771 11.6027 TIMING: 4984000 CPU: 13061.6, 0.00259443/step Wall: 13061.6, 0.00259443/step, 3.61491 hours remaining, 206.253906 MB of memory in use. ENERGY: 4984000 667.3583 1910.9360 1820.3390 100.0282 -213054.9776 18253.3858 0.0000 0.0000 33969.9372 -156332.9931 294.0804 -190302.9303 -156246.6757 297.7498 -90.5568 -61.8875 563490.1162 4.6893 4.6628 LDB: ============= START OF LOAD BALANCING ============== 13065.6 LDB: ============== END OF LOAD BALANCING =============== 13065.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13065.6 LDB: ============= START OF LOAD BALANCING ============== 13065.9 LDB: Largest compute 5785 load 0.028353 is 23.7% of average load 0.119643 LDB: Average compute 0.001366 is 1.1% of average load 0.119643 LDB: TIME 13065.9 LOAD: AVG 0.119643 MAX 0.168478 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.664 MB LDB: TIME 13065.9 LOAD: AVG 0.119643 MAX 0.168478 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.832 MB LDB: TIME 13065.9 LOAD: AVG 0.119643 MAX 0.168478 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13065.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13065.9 PRESSURE: 4985000 87.3758 61.2976 -58.9224 61.297 -132.794 47.2812 -58.9225 47.2809 16.113 GPRESSURE: 4985000 77.9714 161.983 -72.8545 22.8542 -37.7513 40.6247 -68.6716 46.7431 35.4651 PRESSAVG: 4985000 4.1977 27.0988 -4.01153 27.0988 -40.4285 19.5957 -4.01154 19.5957 38.5199 GPRESSAVG: 4985000 4.31171 26.4262 -3.52516 27.353 -40.3917 19.5445 -4.68291 19.6991 38.3971 TIMING: 4985000 CPU: 13064.2, 0.00261026/step Wall: 13064.2, 0.00261026/step, 3.63624 hours remaining, 205.144531 MB of memory in use. ENERGY: 4985000 631.5937 1873.9553 1842.5141 109.7521 -213161.0616 18098.2285 0.0000 0.0000 34505.7865 -156099.2315 298.7192 -190605.0180 -156004.0973 297.7926 -9.7682 25.2284 561165.1743 0.7630 0.7724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4985000 WRITING COORDINATES TO RESTART FILE AT STEP 4985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4986000 87.3534 32.5885 -12.6783 32.5882 -209.508 30.2547 -12.6784 30.2559 -11.1868 GPRESSURE: 4986000 158.594 -37.0481 -32.0341 125.299 -225.132 135.091 94.8383 32.5095 41.5635 PRESSAVG: 4986000 32.9677 3.19336 -2.01158 3.19336 -0.929727 -23.5236 -2.0116 -23.5236 -26.1647 GPRESSAVG: 4986000 33.1119 3.6071 -2.9158 3.09596 -1.0291 -23.3443 -1.43299 -24.0605 -26.1483 TIMING: 4986000 CPU: 13067, 0.00273754/step Wall: 13067, 0.00273754/step, 3.81278 hours remaining, 205.347656 MB of memory in use. ENERGY: 4986000 654.4786 1851.2282 1823.8119 108.8449 -213087.4690 18281.2301 0.0000 0.0000 34395.0464 -155972.8289 297.7606 -190367.8753 -155875.1514 298.4559 -44.4471 -8.3248 562734.0519 1.9577 1.9782 PRESSURE: 4987000 -183.802 18.1271 30.9634 18.1281 -15.6993 -22.6293 30.9634 -22.6292 56.3342 GPRESSURE: 4987000 -149.478 -6.95057 53.5418 48.8284 66.1574 -21.8872 50.7336 7.71175 33.6342 PRESSAVG: 4987000 -3.56874 -0.965075 -0.476334 -0.965098 -17.6534 -24.8428 -0.476344 -24.8429 0.40408 GPRESSAVG: 4987000 -3.4342 -1.15795 0.128733 -0.96898 -17.5706 -24.8382 -0.201395 -24.5482 0.46264 TIMING: 4987000 CPU: 13069.6, 0.00260729/step Wall: 13069.6, 0.00260729/step, 3.63066 hours remaining, 205.511719 MB of memory in use. ENERGY: 4987000 645.3976 1876.6355 1851.1047 113.1626 -213128.7513 18066.0285 0.0000 0.0000 34777.6111 -155798.8112 301.0725 -190576.4223 -155701.4752 298.6625 -47.7223 -16.5620 560820.0603 -6.9393 -6.8474 PRESSURE: 4988000 -69.145 -19.9685 18.3065 -19.9684 -305.488 3.78066 18.3066 3.77963 -156.258 GPRESSURE: 4988000 -48.9903 -62.5247 16.8887 33.3551 -273.26 31.6453 29.648 -68.0228 -97.1984 PRESSAVG: 4988000 -23.8824 5.14643 -5.90398 5.14641 -3.75408 22.8744 -5.90395 22.8744 28.1597 GPRESSAVG: 4988000 -24.0602 5.11301 -6.55172 4.82783 -3.97849 22.8748 -5.89049 22.7733 28.6129 TIMING: 4988000 CPU: 13072.2, 0.00260358/step Wall: 13072.2, 0.00260358/step, 3.62477 hours remaining, 205.511719 MB of memory in use. ENERGY: 4988000 656.4026 1876.1839 1847.0175 110.3010 -213078.7047 17970.8914 0.0000 0.0000 34784.5383 -155833.3699 301.1324 -190617.9082 -155729.6184 299.1477 -176.9636 -139.8162 562073.6029 0.1744 0.1914 LDB: ============= START OF LOAD BALANCING ============== 13076.2 LDB: ============== END OF LOAD BALANCING =============== 13076.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13076.2 LDB: ============= START OF LOAD BALANCING ============== 13076.5 LDB: Largest compute 5785 load 0.028686 is 24.0% of average load 0.119614 LDB: Average compute 0.001371 is 1.1% of average load 0.119614 LDB: TIME 13076.5 LOAD: AVG 0.119614 MAX 0.167887 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.793 MB LDB: TIME 13076.5 LOAD: AVG 0.119614 MAX 0.167887 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.863 MB LDB: TIME 13076.5 LOAD: AVG 0.119614 MAX 0.167887 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13076.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13076.5 PRESSURE: 4989000 -77.1551 -36.1941 -158.841 -36.1941 97.3806 -34.5968 -158.84 -34.5954 -30.1783 GPRESSURE: 4989000 -53.5974 -30.8279 -103.547 -35.4155 115.933 10.2682 -184.269 -74.6055 29.3137 PRESSAVG: 4989000 17.4842 -2.98931 -15.5123 -2.98933 -13.1418 -17.157 -15.5123 -17.157 11.3398 GPRESSAVG: 4989000 17.6825 -2.35569 -15.0014 -3.25529 -12.9295 -17.1864 -15.7978 -16.881 11.136 TIMING: 4989000 CPU: 13074.8, 0.00261116/step Wall: 13074.8, 0.00261116/step, 3.63459 hours remaining, 205.851562 MB of memory in use. ENERGY: 4989000 613.3849 1816.2878 1849.0612 123.0295 -213238.7425 18238.3470 0.0000 0.0000 34366.1370 -156232.4951 297.5103 -190598.6321 -156135.8816 298.5345 -3.3176 30.5498 561914.1104 5.2274 5.2964 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4990000 WRITING COORDINATES TO RESTART FILE AT STEP 4990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4990000 -84.8392 121.525 -30.2576 121.523 -89.2195 -187.501 -30.2572 -187.501 237.477 GPRESSURE: 4990000 -26.2224 109.794 -19.8211 114.105 -50.9176 -131.476 -7.22795 -172.221 240.371 PRESSAVG: 4990000 -32.3585 13.3753 4.38557 13.3753 40.1768 -0.589047 4.38555 -0.58903 22.2216 GPRESSAVG: 4990000 -32.1984 12.7441 4.14941 13.952 40.1226 -1.17603 4.92659 -0.337936 22.3386 TIMING: 4990000 CPU: 13077.4, 0.00263203/step Wall: 13077.4, 0.00263203/step, 3.6629 hours remaining, 206.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4990000 591.7429 1869.0648 1829.2040 124.0462 -212863.0132 18056.8572 0.0000 0.0000 34520.9704 -155871.1277 298.8507 -190392.0981 -155770.9045 298.3394 21.1395 54.4105 560744.9950 10.0133 10.0876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4990000 WRITING VELOCITIES TO RESTART FILE AT STEP 4990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4991000 -140.488 -1.38188 40.4165 -1.38195 -90.5906 -196.666 40.4166 -196.665 33.1892 GPRESSURE: 4991000 -106.68 68.2724 -44.8261 -79.4483 1.05207 -226.807 17.1326 -244.77 18.1011 PRESSAVG: 4991000 -7.72549 26.8985 9.26118 26.8985 2.59975 6.67996 9.26116 6.67995 7.4936 GPRESSAVG: 4991000 -7.52869 27.0031 9.43852 26.5924 2.74907 6.56137 8.88948 6.42686 7.35594 TIMING: 4991000 CPU: 13080, 0.00260414/step Wall: 13080, 0.00260414/step, 3.62337 hours remaining, 206.179688 MB of memory in use. ENERGY: 4991000 635.6258 1887.2532 1827.5339 106.4351 -212953.7666 18024.7644 0.0000 0.0000 34495.7902 -155976.3640 298.6327 -190472.1542 -155875.6817 298.4593 -65.9632 -29.1756 561635.3157 0.7893 0.8588 PRESSURE: 4992000 154.211 -43.5202 -136.474 -43.5189 194.413 53.8559 -136.474 53.8562 -137.657 GPRESSURE: 4992000 183.797 -11.7803 -156.086 -82.2403 175.79 30.8157 -123.889 118.681 -56.7619 PRESSAVG: 4992000 -16.9347 -16.5187 9.76392 -16.5187 7.49133 -21.6044 9.76397 -21.6043 11.2417 GPRESSAVG: 4992000 -17.0994 -16.5 10.0038 -16.052 7.34515 -21.1105 9.96216 -21.7457 11.4044 TIMING: 4992000 CPU: 13082.6, 0.00259366/step Wall: 13082.6, 0.00259366/step, 3.60806 hours remaining, 206.179688 MB of memory in use. ENERGY: 4992000 605.8441 1896.9982 1805.3224 117.8449 -212659.5594 18025.2907 0.0000 0.0000 34627.2218 -155581.0372 299.7705 -190208.2590 -155478.0047 298.8659 70.3226 100.9419 562403.0171 0.5994 0.5501 LDB: ============= START OF LOAD BALANCING ============== 13086.6 LDB: ============== END OF LOAD BALANCING =============== 13086.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13086.6 LDB: ============= START OF LOAD BALANCING ============== 13086.9 LDB: Largest compute 5785 load 0.029074 is 24.3% of average load 0.119680 LDB: Average compute 0.001369 is 1.1% of average load 0.119680 LDB: TIME 13086.9 LOAD: AVG 0.11968 MAX 0.167009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.48 MB LDB: TIME 13086.9 LOAD: AVG 0.11968 MAX 0.167009 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.555 MB LDB: TIME 13086.9 LOAD: AVG 0.11968 MAX 0.167009 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.555 MB LDB: ============== END OF LOAD BALANCING =============== 13086.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13086.9 PRESSURE: 4993000 95.0992 -87.1954 -163.352 -87.1956 115.941 112.343 -163.352 112.345 8.21067 GPRESSURE: 4993000 114.127 -62.0371 -230.848 -132.142 156.471 129.994 -155.958 82.9678 59.4305 PRESSAVG: 4993000 -28.4394 4.65617 -9.45693 4.65619 -10.4246 -18.9722 -9.45689 -18.9723 39.112 GPRESSAVG: 4993000 -28.5528 4.35582 -9.67272 4.5653 -10.3893 -19.1525 -9.55128 -19.0976 39.0587 TIMING: 4993000 CPU: 13085.2, 0.00260496/step Wall: 13085.2, 0.00260496/step, 3.62306 hours remaining, 206.601562 MB of memory in use. ENERGY: 4993000 657.4995 1834.2042 1816.3589 102.5039 -213049.4789 18239.8881 0.0000 0.0000 34803.6096 -155595.4148 301.2975 -190399.0244 -155504.1348 300.6509 73.0837 110.0093 560135.6175 0.0827 0.0389 PRESSURE: 4994000 102.035 53.8761 56.6312 53.8765 -32.0483 3.04017 56.6329 3.04128 40.9983 GPRESSURE: 4994000 116.641 -43.8037 79.4409 115.769 31.5426 -3.96175 111.092 -68.836 63.6485 PRESSAVG: 4994000 5.76782 0.176411 -7.66368 0.176381 -2.79162 -4.50599 -7.6637 -4.50602 0.266582 GPRESSAVG: 4994000 5.84627 1.04264 -7.37938 -0.399884 -2.36915 -4.05541 -7.8003 -4.97334 -0.0124502 TIMING: 4994000 CPU: 13087.8, 0.00260007/step Wall: 13087.8, 0.00260007/step, 3.61554 hours remaining, 206.671875 MB of memory in use. ENERGY: 4994000 621.0892 1860.7130 1840.9759 122.0098 -212497.3797 18006.7463 0.0000 0.0000 34422.5355 -155623.3099 297.9985 -190045.8453 -155532.4305 299.5449 36.9948 70.6107 561961.3534 1.0809 1.1549 PRESSURE: 4995000 -124.528 74.4709 -44.4481 74.4721 20.6482 -33.354 -44.4475 -33.3527 -341.537 GPRESSURE: 4995000 -48.2232 132.061 -73.134 101.356 1.19228 -9.60799 -50.6512 -19.2614 -305.89 PRESSAVG: 4995000 10.0503 8.73502 5.33554 8.73498 24.9606 -7.48833 5.33554 -7.4883 -22.5444 GPRESSAVG: 4995000 9.94798 8.01469 5.32708 9.67399 24.6546 -7.69718 5.14173 -7.72518 -22.3483 TIMING: 4995000 CPU: 13090.4, 0.00260486/step Wall: 13090.4, 0.00260486/step, 3.62148 hours remaining, 206.671875 MB of memory in use. ENERGY: 4995000 619.7689 1882.2193 1801.9235 109.4403 -212823.5100 18059.0110 0.0000 0.0000 34811.8793 -155539.2678 301.3691 -190351.1471 -155441.7647 299.6256 -148.4726 -117.6403 563022.3112 4.1555 4.0847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4995000 WRITING COORDINATES TO RESTART FILE AT STEP 4995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4996000 -234.397 15.9162 44.0173 15.9156 -62.1157 -25.0296 44.017 -25.0301 70.9817 GPRESSURE: 4996000 -216.863 22.7538 21.7585 18.1854 -11.4301 34.023 15.0912 -35.8356 96.8915 PRESSAVG: 4996000 -25.0662 -3.21695 20.5512 -3.21696 -3.63583 -5.28784 20.5512 -5.28781 26.9233 GPRESSAVG: 4996000 -24.9399 -2.95295 20.3892 -3.00734 -3.7883 -4.96726 20.8231 -5.20929 27.0467 TIMING: 4996000 CPU: 13093, 0.00260343/step Wall: 13093, 0.00260343/step, 3.61876 hours remaining, 206.875000 MB of memory in use. ENERGY: 4996000 641.2986 1876.2219 1813.6985 100.7699 -212303.5906 18049.9456 0.0000 0.0000 34717.1656 -155104.4907 300.5492 -189821.6563 -155005.4913 300.3666 -75.1768 -43.8005 562962.6223 -0.5929 -0.5605 LDB: ============= START OF LOAD BALANCING ============== 13097 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13097 LDB: =============== DONE WITH MIGRATION ================ 13097 LDB: ============= START OF LOAD BALANCING ============== 13097.3 LDB: Largest compute 5785 load 0.027919 is 23.3% of average load 0.119642 LDB: Average compute 0.001366 is 1.1% of average load 0.119642 LDB: TIME 13097.3 LOAD: AVG 0.119642 MAX 0.169684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.195 MB LDB: TIME 13097.3 LOAD: AVG 0.119642 MAX 0.169684 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.398 MB LDB: TIME 13097.3 LOAD: AVG 0.119642 MAX 0.169684 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13097.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13097.3 PRESSURE: 4997000 -94.6638 -108.085 69.7181 -108.085 -92.1067 12.9109 69.7186 12.9112 -154.102 GPRESSURE: 4997000 -28.0502 -45.1272 86.9779 -94.7911 -56.4646 -21.881 119.136 14.3424 -156.703 PRESSAVG: 4997000 -4.64878 -2.41515 -5.74758 -2.41515 -23.4394 18.0188 -5.74759 18.0188 31.9332 GPRESSAVG: 4997000 -4.62034 -2.27691 -5.19404 -2.70849 -23.3971 17.1908 -5.62303 18.2642 32.0311 TIMING: 4997000 CPU: 13095.6, 0.00259404/step Wall: 13095.6, 0.00259404/step, 3.60499 hours remaining, 204.507812 MB of memory in use. ENERGY: 4997000 641.2319 1892.8103 1838.5477 100.2515 -212179.4530 17671.1412 0.0000 0.0000 34722.4556 -155313.0148 300.5950 -190035.4704 -155213.0936 300.7795 -113.6241 -80.4060 561396.8828 1.2817 1.3379 PRESSURE: 4998000 -18.093 14.5186 29.9597 14.5185 43.582 69.1386 29.9611 69.1403 50.9539 GPRESSURE: 4998000 60.3908 29.8446 34.0362 -24.898 10.9778 31.5759 -90.0961 149.297 96.0124 PRESSAVG: 4998000 -17.3074 -7.4385 -24.1912 -7.4385 0.543066 17.6656 -24.1912 17.6655 16.8023 GPRESSAVG: 4998000 -17.5727 -7.10691 -24.414 -8.02154 0.535177 18.2949 -24.6086 17.8312 16.9637 TIMING: 4998000 CPU: 13098.2, 0.00258948/step Wall: 13098.2, 0.00258948/step, 3.59794 hours remaining, 204.507812 MB of memory in use. ENERGY: 4998000 637.8362 1937.4366 1819.2958 96.8337 -213104.3379 18224.0830 0.0000 0.0000 34291.7574 -156097.0952 296.8664 -190388.8526 -156004.0457 299.2743 25.4810 55.7936 561256.6323 0.0127 -0.0246 PRESSURE: 4999000 -169.556 -36.3185 72.2083 -36.3174 98.7678 99.1065 72.2083 99.1058 -60.9622 GPRESSURE: 4999000 -124.107 -29.6326 19.439 -35.6196 148.475 117.547 79.2053 77.7695 -58.4857 PRESSAVG: 4999000 8.11814 18.5989 -13.8479 18.5989 -10.3004 -2.15615 -13.8479 -2.15614 20.7091 GPRESSAVG: 4999000 8.11379 18.1306 -13.9155 18.9923 -10.0216 -2.50043 -13.7581 -2.05672 20.7644 TIMING: 4999000 CPU: 13100.8, 0.00258661/step Wall: 13100.8, 0.00258661/step, 3.59324 hours remaining, 204.507812 MB of memory in use. ENERGY: 4999000 654.7983 1892.9670 1847.5350 116.8764 -212674.8584 18079.5036 0.0000 0.0000 34262.1318 -155821.0462 296.6099 -190083.1780 -155730.6780 298.1494 -43.9168 -11.3726 561493.1657 6.1756 6.2855 PRESSURE: 5000000 84.0019 -50.4299 181.419 -50.4293 240.216 94.4207 181.42 94.4208 225.117 GPRESSURE: 5000000 122.419 -48.6732 181.997 -3.30839 344.35 123.472 236.189 50.8869 187.932 PRESSAVG: 5000000 38.103 -23.6118 15.0062 -23.6118 -36.7121 19.0698 15.0062 19.0697 -7.41634 GPRESSAVG: 5000000 38.1349 -23.6649 14.7807 -24.0321 -36.8205 19.6358 15.0575 18.5728 -7.49379 TIMING: 5000000 CPU: 13103.4, 0.00259158/step Wall: 13103.4, 0.00259158/step, 3.59941 hours remaining, 204.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000000 646.0653 1879.9267 1828.1279 106.2998 -213496.0799 18506.4324 0.0000 0.0000 34734.0733 -155795.1547 300.6955 -190529.2280 -155703.3570 298.6317 183.1115 218.2339 558654.5824 -2.0085 -2.0598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5000000 WRITING COORDINATES TO RESTART FILE AT STEP 5000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13107.5 LDB: ============== END OF LOAD BALANCING =============== 13107.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13107.5 LDB: ============= START OF LOAD BALANCING ============== 13107.7 LDB: Largest compute 5785 load 0.028585 is 23.9% of average load 0.119589 LDB: Average compute 0.001364 is 1.1% of average load 0.119589 LDB: TIME 13107.8 LOAD: AVG 0.119589 MAX 0.170752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.562 MB LDB: TIME 13107.8 LOAD: AVG 0.119589 MAX 0.170752 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: TIME 13107.8 LOAD: AVG 0.119589 MAX 0.170752 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: ============== END OF LOAD BALANCING =============== 13107.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13107.8 PRESSURE: 5001000 -140.805 128.926 46.1484 128.926 226.241 82.4813 46.148 82.4809 -29.8697 GPRESSURE: 5001000 -131.425 223.863 44.2447 95.472 298.693 44.6568 33.191 96.8574 -9.94816 PRESSAVG: 5001000 6.2273 1.59499 18.1349 1.59502 18.0997 27.0737 18.1349 27.0737 -15.8485 GPRESSAVG: 5001000 5.91001 1.68639 18.483 1.90315 18.2928 26.6373 18.1467 27.1738 -15.9096 TIMING: 5001000 CPU: 13106.1, 0.00268984/step Wall: 13106.1, 0.00268984/step, 3.73514 hours remaining, 207.664062 MB of memory in use. ENERGY: 5001000 639.4164 1978.0073 1827.2492 96.5273 -212844.1870 18113.6349 0.0000 0.0000 34692.7505 -155496.6015 300.3378 -190189.3519 -155402.2846 299.4040 18.5220 52.4399 562503.3282 2.8262 2.7644 PRESSURE: 5002000 -251.851 -83.8074 -26.5618 -83.8083 -384.222 -101.072 -26.5608 -101.072 -352.724 GPRESSURE: 5002000 -209.827 -65.575 -103.429 -14.212 -353.809 8.92562 -9.13022 -80.8855 -312.595 PRESSAVG: 5002000 26.3151 -21.5331 18.2255 -21.5331 -30.9531 11.1765 18.2256 11.1766 3.56515 GPRESSAVG: 5002000 26.2939 -21.1239 18.1498 -21.1751 -30.9095 11.1877 17.7913 11.1274 3.53177 TIMING: 5002000 CPU: 13108.7, 0.00259848/step Wall: 13108.7, 0.00259848/step, 3.60755 hours remaining, 207.875000 MB of memory in use. ENERGY: 5002000 644.1111 1841.8342 1827.9222 110.9798 -212076.6573 17658.1769 0.0000 0.0000 34570.3372 -155423.2959 299.2781 -189993.6331 -155324.3178 300.1741 -329.5990 -292.0771 564074.3535 -0.3576 -0.3613 PRESSURE: 5003000 -294.793 26.7211 -95.7834 26.7203 -229.834 -127.922 -95.7837 -127.921 -119.733 GPRESSURE: 5003000 -235.578 112.282 -76.6006 92.9592 -202.933 -211.4 -59.1334 -92.5254 -106.887 PRESSAVG: 5003000 14.1153 -31.9362 -17.1499 -31.9362 8.74169 -5.80684 -17.1499 -5.80682 -45.5796 GPRESSAVG: 5003000 13.973 -31.7915 -16.5199 -31.9106 8.78165 -5.68218 -17.2123 -5.94896 -45.4101 TIMING: 5003000 CPU: 13111.3, 0.00258383/step Wall: 13111.3, 0.00258383/step, 3.5865 hours remaining, 207.875000 MB of memory in use. ENERGY: 5003000 648.7233 1854.3987 1805.2951 103.5708 -212624.5274 17941.3941 0.0000 0.0000 34852.0695 -155419.0759 301.7170 -190271.1454 -155319.6379 299.8498 -214.7868 -181.7993 564414.0993 -7.5742 -7.5518 PRESSURE: 5004000 -204.549 -13.3166 106.295 -13.3162 -19.1744 -43.1211 106.296 -43.1212 -120.457 GPRESSURE: 5004000 -148.371 -91.1054 57.1315 86.3593 38.3335 1.78274 56.231 -76.8254 -126.721 PRESSAVG: 5004000 -17.8783 0.0609886 -30.9446 0.0609869 16.6349 -1.78502 -30.9446 -1.78498 1.11898 GPRESSAVG: 5004000 -17.7001 -0.219472 -31.2103 -0.330282 16.736 -1.51583 -31.1072 -1.57021 0.749474 TIMING: 5004000 CPU: 13113.8, 0.0025938/step Wall: 13113.8, 0.0025938/step, 3.59962 hours remaining, 207.875000 MB of memory in use. ENERGY: 5004000 651.0630 1889.1805 1829.4272 115.6975 -212370.2461 18095.7857 0.0000 0.0000 34829.9047 -154959.1875 301.5252 -189789.0922 -154856.8038 300.6125 -114.7270 -78.9194 564838.7378 -0.0415 -0.0715 LDB: ============= START OF LOAD BALANCING ============== 13117.9 LDB: ============== END OF LOAD BALANCING =============== 13117.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13117.9 LDB: ============= START OF LOAD BALANCING ============== 13118.1 LDB: Largest compute 5786 load 0.027099 is 22.6% of average load 0.119688 LDB: Average compute 0.001366 is 1.1% of average load 0.119688 LDB: TIME 13118.1 LOAD: AVG 0.119688 MAX 0.17499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.891 MB LDB: TIME 13118.1 LOAD: AVG 0.119688 MAX 0.17499 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.133 MB LDB: TIME 13118.1 LOAD: AVG 0.119688 MAX 0.17499 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13118.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13118.1 PRESSURE: 5005000 105.375 45.9346 -122.245 45.935 -188.646 94.254 -122.245 94.2557 -31.521 GPRESSURE: 5005000 164.821 14.3266 -115.636 120.773 -172.333 47.2829 -64.2398 12.7915 -17.008 PRESSAVG: 5005000 3.78619 5.90095 30.2692 5.90094 31.3372 8.32955 30.2691 8.32953 -17.2953 GPRESSAVG: 5005000 3.74194 6.5368 30.0031 5.64275 31.3669 8.08596 30.7604 8.3891 -17.0801 TIMING: 5005000 CPU: 13116.5, 0.00260689/step Wall: 13116.5, 0.00260689/step, 3.61706 hours remaining, 206.546875 MB of memory in use. ENERGY: 5005000 613.8712 1917.6416 1833.9439 105.9975 -212220.7962 17907.7702 0.0000 0.0000 34715.8060 -155125.7659 300.5374 -189841.5718 -155030.8079 300.6683 -38.2639 -8.1733 562600.4949 5.9427 6.0096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5005000 WRITING COORDINATES TO RESTART FILE AT STEP 5005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5006000 -50.2672 -93.7688 10.2474 -93.7684 299.519 75.2806 10.2471 75.28 54.2537 GPRESSURE: 5006000 -2.06482 -13.979 34.4835 -81.766 313.013 -13.912 10.7529 135.017 86.8725 PRESSAVG: 5006000 26.2084 -17.7596 -5.08233 -17.7597 36.5575 -10.1435 -5.08234 -10.1435 -58.8022 GPRESSAVG: 5006000 26.2913 -18.2014 -4.82143 -17.9124 36.6312 -9.99879 -5.53397 -10.4531 -58.6999 TIMING: 5006000 CPU: 13119.1, 0.00263056/step Wall: 13119.1, 0.00263056/step, 3.64918 hours remaining, 206.875000 MB of memory in use. ENERGY: 5006000 613.8675 1890.1607 1858.1329 115.9095 -212715.5595 18270.8406 0.0000 0.0000 34451.9337 -155514.7146 298.2530 -189966.6483 -155423.4594 300.0744 101.1684 132.6070 563187.8212 1.3213 1.4076 PRESSURE: 5007000 -5.19534 -76.5854 27.7518 -76.5841 -159.36 75.9003 27.7519 75.9 -318.883 GPRESSURE: 5007000 31.41 -88.3363 43.7933 -51.7754 -140.775 108.242 -7.89461 12.6576 -277.292 PRESSAVG: 5007000 2.91814 -11.7815 4.67294 -11.7815 36.0312 -25.0435 4.67293 -25.0435 -39.9833 GPRESSAVG: 5007000 2.96191 -12.339 4.12228 -11.4325 35.711 -25.1417 5.44799 -24.9784 -39.8866 TIMING: 5007000 CPU: 13121.7, 0.0026015/step Wall: 13121.7, 0.0026015/step, 3.60814 hours remaining, 206.875000 MB of memory in use. ENERGY: 5007000 634.0038 1903.5490 1824.4775 126.2146 -212446.9874 17682.0541 0.0000 0.0000 34651.3008 -155625.3876 299.9790 -190276.6884 -155538.9287 299.0856 -161.1461 -128.8856 561808.7894 -0.3447 -0.4046 PRESSURE: 5008000 -260.662 -26.2599 -89.4416 -26.262 268.882 -47.114 -89.4417 -47.1153 -53.4296 GPRESSURE: 5008000 -222.81 -102.177 -29.1289 77.94 269.552 -116.78 -110.226 48.4481 25.2981 PRESSAVG: 5008000 18.4295 1.88357 -1.86728 1.88356 45.6339 22.3629 -1.86729 22.363 -49.015 GPRESSAVG: 5008000 18.4933 1.85575 -1.99196 1.71987 45.7756 22.5925 -2.22627 22.5457 -49.0531 TIMING: 5008000 CPU: 13124.3, 0.00259679/step Wall: 13124.3, 0.00259679/step, 3.60089 hours remaining, 206.875000 MB of memory in use. ENERGY: 5008000 632.2856 1909.3583 1809.7204 113.6965 -213122.7437 18218.6228 0.0000 0.0000 34636.7406 -155802.3195 299.8529 -190439.0601 -155709.2209 298.9593 -15.0696 24.0135 561645.3935 5.0161 5.0719 LDB: ============= START OF LOAD BALANCING ============== 13128.3 LDB: ============== END OF LOAD BALANCING =============== 13128.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13128.3 LDB: ============= START OF LOAD BALANCING ============== 13128.6 LDB: Largest compute 5785 load 0.026910 is 22.5% of average load 0.119593 LDB: Average compute 0.001363 is 1.1% of average load 0.119593 LDB: TIME 13128.6 LOAD: AVG 0.119593 MAX 0.170921 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.023 MB LDB: TIME 13128.6 LOAD: AVG 0.119593 MAX 0.170921 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.023 MB LDB: TIME 13128.6 LOAD: AVG 0.119593 MAX 0.170921 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13128.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13128.6 PRESSURE: 5009000 -212.373 -13.1081 34.5631 -13.1079 -97.339 -129.569 34.5635 -129.568 -229.324 GPRESSURE: 5009000 -203.104 -63.1349 48.5532 17.8775 -59.1824 -178.125 2.4267 25.3981 -183.088 PRESSAVG: 5009000 -6.65811 -26.2786 -4.60995 -26.2786 31.0131 8.39216 -4.60997 8.39214 -16.3989 GPRESSAVG: 5009000 -6.9207 -26.5172 -4.48139 -26.03 31.1832 7.93032 -4.67106 8.46123 -16.3958 TIMING: 5009000 CPU: 13126.9, 0.00260779/step Wall: 13126.9, 0.00260779/step, 3.61541 hours remaining, 206.503906 MB of memory in use. ENERGY: 5009000 655.9554 1872.0994 1813.9522 99.0723 -213084.0519 17927.9057 0.0000 0.0000 34828.6604 -155886.4065 301.5144 -190715.0670 -155788.8042 298.4782 -179.6788 -148.4580 563361.1570 2.6520 2.6222 PRESSURE: 5010000 172.631 24.3921 20.2804 24.3917 -74.9907 8.08404 20.2808 8.08342 -20.5263 GPRESSURE: 5010000 183.531 37.8502 41.5941 25.4158 -28.6441 64.9324 52.6688 -17.2809 26.8974 PRESSAVG: 5010000 15.9059 -19.1181 29.0324 -19.1182 -7.84389 -2.81335 29.0324 -2.81329 -19.6718 GPRESSAVG: 5010000 15.9993 -18.3767 29.2124 -19.4301 -7.77591 -2.48 28.9027 -3.11584 -19.858 TIMING: 5010000 CPU: 13129.5, 0.00259849/step Wall: 13129.5, 0.00259849/step, 3.6018 hours remaining, 206.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5010000 643.1808 1896.7017 1840.7762 109.4254 -213207.0183 18339.3294 0.0000 0.0000 34563.9329 -155813.6719 299.2226 -190377.6048 -155722.0729 298.9749 25.7047 60.5947 563540.1005 -3.8699 -3.8782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5010000 WRITING COORDINATES TO RESTART FILE AT STEP 5010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5011000 -99.5501 -48.9255 -156.641 -48.9256 200.556 -21.3245 -156.642 -21.3245 -304.577 GPRESSURE: 5011000 -73.2283 -103.245 -142.627 -46.2719 239.163 -76.3319 -161.655 -42.8574 -274.966 PRESSAVG: 5011000 26.2146 -0.400837 -2.09799 -0.400821 -4.86795 -26.0298 -2.098 -26.0297 -25.9453 GPRESSAVG: 5011000 26.3222 -0.533013 -2.42525 -0.662158 -4.90393 -26.8495 -1.67906 -26.1866 -25.7457 TIMING: 5011000 CPU: 13132.1, 0.00261811/step Wall: 13132.1, 0.00261811/step, 3.62826 hours remaining, 206.503906 MB of memory in use. ENERGY: 5011000 605.3639 1840.4855 1829.8137 107.4825 -213061.8954 18044.8764 0.0000 0.0000 34386.4175 -156247.4560 297.6859 -190633.8734 -156150.9646 298.4244 -67.8570 -36.3437 561400.0201 -1.5329 -1.4425 PRESSURE: 5012000 36.4006 -54.9196 -129.315 -54.9189 -226.933 -31.3613 -129.315 -31.3618 19.379 GPRESSURE: 5012000 85.4447 -87.8443 -182.125 34.9603 -195.693 -4.86312 -66.6837 42.4906 32.9679 PRESSAVG: 5012000 6.32853 -30.1003 -18.094 -30.1003 18.2992 -14.224 -18.0939 -14.224 -19.5768 GPRESSAVG: 5012000 6.44348 -30.34 -17.9107 -29.8517 18.3016 -13.8088 -18.1785 -14.0094 -19.539 TIMING: 5012000 CPU: 13134.7, 0.00259381/step Wall: 13134.7, 0.00259381/step, 3.59387 hours remaining, 206.503906 MB of memory in use. ENERGY: 5012000 638.3443 1868.2049 1854.2755 108.4356 -212870.9404 18142.2235 0.0000 0.0000 34726.8132 -155532.6434 300.6327 -190259.4566 -155447.5039 298.7746 -57.0512 -25.7602 563891.4768 1.6836 1.7354 LDB: ============= START OF LOAD BALANCING ============== 13138.7 LDB: ============== END OF LOAD BALANCING =============== 13138.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13138.7 LDB: ============= START OF LOAD BALANCING ============== 13139 LDB: Largest compute 5785 load 0.027676 is 23.1% of average load 0.119611 LDB: Average compute 0.001369 is 1.1% of average load 0.119611 LDB: TIME 13139 LOAD: AVG 0.119611 MAX 0.170068 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.508 MB LDB: TIME 13139 LOAD: AVG 0.119611 MAX 0.170068 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.508 MB LDB: TIME 13139 LOAD: AVG 0.119611 MAX 0.170068 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.508 MB LDB: ============== END OF LOAD BALANCING =============== 13139 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13139 PRESSURE: 5013000 -134.888 63.4089 199.532 63.4077 -124.295 0.689501 199.532 0.688295 -146.788 GPRESSURE: 5013000 -165.211 65.8575 222.271 156.452 -95.8599 7.21385 217.85 45.3743 -54.7068 PRESSAVG: 5013000 16.6179 -21.2003 -0.523691 -21.2003 4.86736 12.3677 -0.523701 12.3676 -29.0898 GPRESSAVG: 5013000 16.5196 -21.1479 -0.897092 -20.9656 5.14356 12.4828 -0.442571 12.5258 -29.1103 TIMING: 5013000 CPU: 13137.3, 0.00260939/step Wall: 13137.3, 0.00260939/step, 3.61474 hours remaining, 206.562500 MB of memory in use. ENERGY: 5013000 646.5987 1869.3292 1837.0563 101.4061 -212282.1589 17704.6181 0.0000 0.0000 34481.8576 -155641.2929 298.5121 -190123.1505 -155540.6264 299.6188 -135.3239 -105.2591 561921.7209 -2.5348 -2.4824 PRESSURE: 5014000 -167.86 53.3271 19.816 53.3263 -361.736 2.15628 19.8164 2.15658 -123.395 GPRESSURE: 5014000 -105.458 7.15191 -11.5448 77.9202 -360.053 -12.4516 2.57767 35.9693 -89.9403 PRESSAVG: 5014000 3.1595 -24.2207 21.1771 -24.2207 4.71976 6.2364 21.1771 6.23646 -12.2466 GPRESSAVG: 5014000 3.22536 -24.1146 21.3526 -24.399 4.69511 5.74917 21.2688 6.54985 -12.2108 TIMING: 5014000 CPU: 13139.9, 0.00259296/step Wall: 13139.9, 0.00259296/step, 3.59125 hours remaining, 206.562500 MB of memory in use. ENERGY: 5014000 667.8079 1856.6826 1825.9782 106.9760 -212713.0686 18201.5875 0.0000 0.0000 34474.3152 -155579.7212 298.4468 -190054.0364 -155493.3408 299.7251 -217.6636 -185.1506 565737.2671 -1.4558 -1.4301 PRESSURE: 5015000 -157.064 247.587 38.5745 247.588 -336.711 124.69 38.5743 124.69 59.7448 GPRESSURE: 5015000 -133.406 169.549 103.952 242.424 -327.518 132.926 47.2932 45.7114 124.162 PRESSAVG: 5015000 5.24554 -4.02498 4.47698 -4.02494 -19.7714 -24.4477 4.477 -24.4477 5.35162 GPRESSAVG: 5015000 5.23113 -4.12152 4.36981 -4.17531 -19.8514 -24.1089 4.16423 -24.7283 5.39552 TIMING: 5015000 CPU: 13142.5, 0.0025995/step Wall: 13142.5, 0.0025995/step, 3.59959 hours remaining, 206.562500 MB of memory in use. ENERGY: 5015000 678.2527 1892.2374 1824.8254 98.4383 -212493.0454 17883.3674 0.0000 0.0000 34616.4084 -155499.5159 299.6769 -190115.9243 -155400.0142 299.6439 -144.6767 -112.2540 562533.8180 -3.0581 -3.0749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5015000 WRITING COORDINATES TO RESTART FILE AT STEP 5015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5016000 -136.259 52.1924 73.7911 52.191 -78.9268 101.891 73.7924 101.89 -69.5769 GPRESSURE: 5016000 -108.956 88.1221 106.465 94.3591 -45.8884 147.647 67.1342 36.2848 -32.9638 PRESSAVG: 5016000 21.5071 -19.1428 -14.0004 -19.1428 -34.36 25.2337 -14.0004 25.2337 -4.54713 GPRESSAVG: 5016000 21.4963 -19.24 -13.8379 -18.8706 -34.3284 25.2854 -14.0929 24.7353 -4.58288 TIMING: 5016000 CPU: 13145.2, 0.00267811/step Wall: 13145.2, 0.00267811/step, 3.7077 hours remaining, 206.562500 MB of memory in use. ENERGY: 5016000 670.6636 1872.0018 1855.1190 109.8474 -212899.2031 18136.0851 0.0000 0.0000 34511.5879 -155743.8983 298.7695 -190255.4862 -155644.6411 299.1109 -94.9210 -62.6026 562410.2725 -5.8000 -5.8050 LDB: ============= START OF LOAD BALANCING ============== 13149.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13149.2 LDB: =============== DONE WITH MIGRATION ================ 13149.2 LDB: ============= START OF LOAD BALANCING ============== 13149.5 LDB: Largest compute 5785 load 0.027894 is 23.3% of average load 0.119681 LDB: Average compute 0.001365 is 1.1% of average load 0.119681 LDB: TIME 13149.5 LOAD: AVG 0.119681 MAX 0.171629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.992 MB LDB: TIME 13149.5 LOAD: AVG 0.119681 MAX 0.171629 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.195 MB LDB: TIME 13149.5 LOAD: AVG 0.119681 MAX 0.171629 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.195 MB LDB: ============== END OF LOAD BALANCING =============== 13149.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13149.5 PRESSURE: 5017000 171.044 24.0148 24.7423 24.0155 8.6759 24.945 24.7424 24.9452 -20.2404 GPRESSURE: 5017000 194.141 -35.3233 -40.4042 -7.11497 10.656 -18.9549 48.4383 -1.92989 44.2466 PRESSAVG: 5017000 -8.37769 23.6064 -9.39315 23.6064 8.60012 -12.6179 -9.39313 -12.6179 1.153 GPRESSAVG: 5017000 -8.32901 23.5174 -9.95053 23.1841 8.65313 -12.9392 -9.41317 -12.2934 1.2539 TIMING: 5017000 CPU: 13147.8, 0.00261358/step Wall: 13147.8, 0.00261358/step, 3.61763 hours remaining, 207.492188 MB of memory in use. ENERGY: 5017000 647.3110 1898.2887 1847.4531 99.5949 -212931.6909 18186.3683 0.0000 0.0000 34600.1010 -155652.5740 299.5357 -190252.6750 -155566.9990 298.8370 53.1599 83.0144 562918.7463 0.4585 0.5260 PRESSURE: 5018000 -40.6969 -34.4001 -89.1897 -34.4 83.3752 -2.8079 -89.1902 -2.80651 173.012 GPRESSURE: 5018000 -1.18917 -78.5168 -106.063 39.4323 162.699 -12.9581 -24.5109 -46.1964 155.055 PRESSAVG: 5018000 13.1945 16.4811 18.6923 16.4811 -25.8694 -18.3172 18.6923 -18.3172 19.5984 GPRESSAVG: 5018000 13.2391 16.3859 18.9849 16.6002 -25.684 -17.6652 18.7764 -18.6943 19.5006 TIMING: 5018000 CPU: 13150.4, 0.00259574/step Wall: 13150.4, 0.00259574/step, 3.59222 hours remaining, 207.750000 MB of memory in use. ENERGY: 5018000 624.1771 1859.2973 1827.3146 102.4969 -213003.7592 18244.8676 0.0000 0.0000 34701.4419 -155644.1637 300.4130 -190345.6057 -155547.9483 299.1939 71.8969 105.5218 562882.6398 2.3078 2.3519 PRESSURE: 5019000 -258.115 203.198 85.2045 203.198 -198.928 -11.4861 85.2043 -11.4867 -196.445 GPRESSURE: 5019000 -244.666 208.657 76.4219 275.885 -125.502 -32.9057 109.843 -30.2997 -184.844 PRESSAVG: 5019000 -29.4294 -20.5586 13.3226 -20.5586 -9.54119 -18.6605 13.3227 -18.6605 39.2552 GPRESSAVG: 5019000 -29.4016 -20.4071 13.2891 -20.3644 -9.61214 -18.2619 13.5857 -18.7364 39.4117 TIMING: 5019000 CPU: 13153, 0.00258976/step Wall: 13153, 0.00258976/step, 3.58322 hours remaining, 207.750000 MB of memory in use. ENERGY: 5019000 617.8182 1897.5055 1854.7116 106.7742 -212672.1764 17886.9027 0.0000 0.0000 34661.8621 -155646.6022 300.0704 -190308.4643 -155555.9362 299.4393 -217.8292 -185.0040 564020.6147 0.0949 0.1327 PRESSURE: 5020000 -292.068 18.3998 -34.3621 18.4005 93.3841 -85.9341 -34.3624 -85.9322 135.43 GPRESSURE: 5020000 -218.977 -23.17 56.1608 89.9099 97.5396 -36.2745 19.3872 -43.6153 158.527 PRESSAVG: 5020000 -18.5897 20.2311 5.55132 20.2311 -26.4278 7.59775 5.55133 7.59778 51.7938 GPRESSAVG: 5020000 -18.8087 20.6409 5.95454 19.9219 -26.4427 7.02415 5.11634 8.11926 51.8783 TIMING: 5020000 CPU: 13155.6, 0.00259474/step Wall: 13155.6, 0.00259474/step, 3.5894 hours remaining, 207.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5020000 624.3776 1903.6902 1822.3851 108.9670 -212946.0772 18218.2016 0.0000 0.0000 34762.1032 -155506.3525 300.9382 -190268.4557 -155419.3838 299.5319 -21.0845 12.3633 562625.0878 2.2588 2.2090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5020000 WRITING COORDINATES TO RESTART FILE AT STEP 5020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13159.6 LDB: ============== END OF LOAD BALANCING =============== 13159.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13159.6 LDB: ============= START OF LOAD BALANCING ============== 13159.9 LDB: Largest compute 5785 load 0.027744 is 23.2% of average load 0.119667 LDB: Average compute 0.001368 is 1.1% of average load 0.119667 LDB: TIME 13159.9 LOAD: AVG 0.119667 MAX 0.172886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 13159.9 LOAD: AVG 0.119667 MAX 0.172886 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: TIME 13159.9 LOAD: AVG 0.119667 MAX 0.172886 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13159.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13159.9 PRESSURE: 5021000 30.5764 -60.3023 -221.045 -60.3012 -154.457 91.6781 -221.047 91.6774 -16.0092 GPRESSURE: 5021000 31.5974 -61.2332 -198.742 -84.3095 -61.1142 37.8883 -209.903 10.8392 -9.36418 PRESSAVG: 5021000 -53.0346 -2.45209 1.16431 -2.45204 31.204 -7.4115 1.16436 -7.41147 20.3826 GPRESSAVG: 5021000 -52.9406 -2.67393 0.882727 -2.27912 31.1242 -7.27195 1.27265 -7.32563 20.3157 TIMING: 5021000 CPU: 13158.2, 0.00265669/step Wall: 13158.2, 0.00265669/step, 3.67435 hours remaining, 206.363281 MB of memory in use. ENERGY: 5021000 620.4769 1870.6292 1844.3981 97.8506 -212727.3707 18090.5934 0.0000 0.0000 34433.5521 -155769.8704 298.0939 -190203.4225 -155672.6276 299.4183 -46.6298 -12.9603 561533.0323 -0.4827 -0.5002 PRESSURE: 5022000 -172.565 55.7364 45.5414 55.7363 -119.34 -36.8853 45.5423 -36.8837 117.78 GPRESSURE: 5022000 -141.589 41.7856 -3.25846 87.9474 -38.9725 -39.9926 -16.2246 -90.4496 92.5868 PRESSAVG: 5022000 -41.6203 -28.3415 11.5043 -28.3415 39.3292 -16.1034 11.5043 -16.1034 -3.81295 GPRESSAVG: 5022000 -41.5261 -28.5425 11.4027 -28.0506 39.4744 -15.9882 11.6956 -16.133 -3.8951 TIMING: 5022000 CPU: 13160.8, 0.00259655/step Wall: 13160.8, 0.00259655/step, 3.59045 hours remaining, 206.605469 MB of memory in use. ENERGY: 5022000 640.3520 1847.3280 1838.6756 98.5530 -212794.7155 18120.7633 0.0000 0.0000 34492.9917 -155756.0519 298.6085 -190249.0436 -155659.7175 298.9155 -58.0416 -29.3250 561910.5983 -2.0346 -1.9823 PRESSURE: 5023000 44.6826 -84.1047 -69.5581 -84.1038 168.685 49.8316 -69.5574 49.834 230.602 GPRESSURE: 5023000 131.667 -106.079 -127.498 13.3286 189.008 40.7627 -33.384 18.9875 214.557 PRESSAVG: 5023000 45.1123 24.3187 17.9756 24.3188 -22.7488 -7.11131 17.9756 -7.11131 -3.13166 GPRESSAVG: 5023000 45.0507 24.3669 18.3161 23.7061 -22.7327 -6.90654 17.9088 -7.05775 -3.25794 TIMING: 5023000 CPU: 13163.4, 0.00258847/step Wall: 13163.4, 0.00258847/step, 3.57856 hours remaining, 206.605469 MB of memory in use. ENERGY: 5023000 643.7902 1896.8842 1831.7538 112.4556 -213632.1029 18599.1184 0.0000 0.0000 34549.6604 -155998.4403 299.0991 -190548.1007 -155904.2887 298.6377 147.9898 178.4104 561555.8961 6.4106 6.3534 PRESSURE: 5024000 279.643 179.25 45.0439 179.25 287.173 55.4748 45.0436 55.4738 -32.793 GPRESSURE: 5024000 315.098 195.109 47.2495 133.293 304.419 67.3028 77.6235 16.0359 8.2315 PRESSAVG: 5024000 -4.88074 7.70839 5.51459 7.70839 -0.781963 21.9414 5.51456 21.9414 5.878 GPRESSAVG: 5024000 -4.99206 8.01976 5.36184 7.7751 -0.471756 21.7711 5.29967 21.293 6.04766 TIMING: 5024000 CPU: 13166, 0.00259632/step Wall: 13166, 0.00259632/step, 3.58869 hours remaining, 206.605469 MB of memory in use. ENERGY: 5024000 653.0782 1898.0555 1809.2525 108.8003 -213605.8105 18762.2308 0.0000 0.0000 34470.1512 -155904.2420 298.4107 -190374.3933 -155811.1112 298.6852 178.0076 209.2495 562206.4609 0.0718 0.1946 LDB: ============= START OF LOAD BALANCING ============== 13170 LDB: ============== END OF LOAD BALANCING =============== 13170 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13170 LDB: ============= START OF LOAD BALANCING ============== 13170.3 LDB: Largest compute 5785 load 0.027910 is 23.3% of average load 0.119592 LDB: Average compute 0.001364 is 1.1% of average load 0.119592 LDB: TIME 13170.3 LOAD: AVG 0.119592 MAX 0.170214 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.48 MB LDB: TIME 13170.3 LOAD: AVG 0.119592 MAX 0.170214 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: TIME 13170.3 LOAD: AVG 0.119592 MAX 0.170214 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: ============== END OF LOAD BALANCING =============== 13170.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13170.3 PRESSURE: 5025000 -168.136 12.5973 113.555 12.5975 -47.6741 -28.7876 113.555 -28.7872 -92.2837 GPRESSURE: 5025000 -100.132 -18.2894 87.9571 5.72464 -47.6701 -57.5027 46.5385 -57.9887 -60.1659 PRESSAVG: 5025000 -26.5679 -2.27895 10.8259 -2.27898 19.61 19.149 10.8259 19.149 8.04359 GPRESSAVG: 5025000 -26.5515 -2.19958 10.8858 -2.47884 19.5983 19.3296 10.5869 19.5657 8.11796 TIMING: 5025000 CPU: 13168.6, 0.00260899/step Wall: 13168.6, 0.00260899/step, 3.60549 hours remaining, 205.937500 MB of memory in use. ENERGY: 5025000 618.5016 1830.6752 1851.1785 109.7205 -212857.6797 18014.8826 0.0000 0.0000 34391.4124 -156041.3089 297.7291 -190432.7213 -155955.5167 298.7840 -102.6979 -69.3226 561606.1884 0.3619 0.3883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5025000 WRITING COORDINATES TO RESTART FILE AT STEP 5025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5026000 -358.129 117.837 34.8448 117.837 -139.787 -6.84333 34.8458 -6.84141 185.717 GPRESSURE: 5026000 -355.192 120.232 26.263 26.8825 -89.2247 24.4946 57.7989 74.5417 225.513 PRESSAVG: 5026000 -6.61859 -9.87145 39.2103 -9.87138 -4.52643 27.7129 39.2103 27.713 -6.29716 GPRESSAVG: 5026000 -6.49186 -9.85535 38.7721 -9.63192 -4.50825 27.6151 39.5309 27.3596 -6.49778 TIMING: 5026000 CPU: 13171.2, 0.00261005/step Wall: 13171.2, 0.00261005/step, 3.60622 hours remaining, 206.062500 MB of memory in use. ENERGY: 5026000 628.8355 1901.9444 1827.1240 110.5061 -213225.5531 18348.5333 0.0000 0.0000 34575.9340 -155832.6757 299.3265 -190408.6097 -155737.3950 298.5744 -104.0663 -72.9680 564167.8947 -5.8141 -5.8326 PRESSURE: 5027000 -305.247 36.9517 91.5621 36.9516 -297.98 -13.087 91.5613 -13.0865 -213.357 GPRESSURE: 5027000 -268.815 55.4275 93.4514 39.4943 -271.701 -35.9755 124.757 62.4511 -157.194 PRESSAVG: 5027000 40.0464 -3.70462 -22.2306 -3.70462 -6.75219 -25.5254 -22.2306 -25.5254 -8.21821 GPRESSAVG: 5027000 39.9961 -3.3273 -21.764 -3.83992 -6.76293 -25.574 -22.2184 -25.2515 -7.89579 TIMING: 5027000 CPU: 13173.8, 0.00259393/step Wall: 13173.8, 0.00259393/step, 3.58323 hours remaining, 206.062500 MB of memory in use. ENERGY: 5027000 637.6640 1942.7310 1805.5548 105.0149 -212688.9121 17841.3118 0.0000 0.0000 34481.1881 -155875.4475 298.5063 -190356.6356 -155773.6899 298.8904 -272.1947 -232.5701 562992.7905 8.3587 8.4458 PRESSURE: 5028000 -295.991 43.529 -93.1611 43.5294 -221.609 20.3244 -93.1622 20.325 -138.023 GPRESSURE: 5028000 -203.923 -28.8901 -116.691 37.1911 -177.829 118.254 -28.5207 33.5795 -175.407 PRESSAVG: 5028000 2.89183 -51.0883 -10.7385 -51.0884 -2.62388 4.86568 -10.7385 4.86573 8.4027 GPRESSAVG: 5028000 2.84447 -51.3891 -10.7923 -50.9239 -2.40751 4.95827 -10.8328 4.88816 8.39598 TIMING: 5028000 CPU: 13176.4, 0.00259018/step Wall: 13176.4, 0.00259018/step, 3.57732 hours remaining, 206.062500 MB of memory in use. ENERGY: 5028000 672.5753 1983.9286 1822.5040 100.5917 -213520.7228 18246.6319 0.0000 0.0000 34602.8533 -156091.6380 299.5596 -190694.4912 -156004.9611 297.9068 -218.5410 -185.7198 562620.5134 2.8902 2.9443 LDB: ============= START OF LOAD BALANCING ============== 13180.4 LDB: ============== END OF LOAD BALANCING =============== 13180.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13180.4 LDB: ============= START OF LOAD BALANCING ============== 13180.7 LDB: Largest compute 5785 load 0.027738 is 23.2% of average load 0.119626 LDB: Average compute 0.001363 is 1.1% of average load 0.119626 LDB: TIME 13180.7 LOAD: AVG 0.119626 MAX 0.169826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 13180.7 LOAD: AVG 0.119626 MAX 0.169826 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: TIME 13180.7 LOAD: AVG 0.119626 MAX 0.169826 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: ============== END OF LOAD BALANCING =============== 13180.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13180.7 PRESSURE: 5029000 250.14 120.67 30.3712 120.67 236.417 195.049 30.3707 195.049 183.608 GPRESSURE: 5029000 300.706 66.7201 39.0741 157.366 238.39 168.652 54.1002 144.158 230.501 PRESSAVG: 5029000 -24.1344 3.9158 29.446 3.91579 7.75009 -25.131 29.446 -25.131 10.8046 GPRESSAVG: 5029000 -24.1813 4.20706 29.2176 3.81543 7.70766 -25.0624 29.564 -25.1054 10.681 TIMING: 5029000 CPU: 13179, 0.00260386/step Wall: 13179, 0.00260386/step, 3.5955 hours remaining, 206.738281 MB of memory in use. ENERGY: 5029000 625.1933 1905.0560 1803.7924 113.5686 -213786.6060 18730.2798 0.0000 0.0000 34595.9105 -156012.8054 299.4995 -190608.7160 -155916.2400 298.4205 223.3884 256.5324 561950.8334 -1.8599 -1.9309 PRESSURE: 5030000 272.178 -49.6927 -11.8401 -49.6929 93.3208 -112.798 -11.8396 -112.8 100.839 GPRESSURE: 5030000 336.351 -174.514 30.0067 15.0819 76.0559 -187.507 -7.88556 -105.564 155.33 PRESSAVG: 5030000 15.7634 -43.5938 -7.43222 -43.5938 -17.5806 26.2923 -7.43224 26.2923 3.65052 GPRESSAVG: 5030000 15.6931 -43.318 -7.55236 -43.6515 -17.7234 26.2743 -7.6827 26.5488 3.90472 TIMING: 5030000 CPU: 13181.6, 0.00259504/step Wall: 13181.6, 0.00259504/step, 3.58259 hours remaining, 206.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5030000 664.0543 1884.5305 1839.0845 123.1581 -213314.6126 18549.4838 0.0000 0.0000 34469.0770 -155785.2244 298.4014 -190254.3014 -155688.4024 299.1312 155.4459 189.2453 562109.9411 0.6111 0.6248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5030000 WRITING COORDINATES TO RESTART FILE AT STEP 5030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5031000 314.055 -22.3284 -112.034 -22.328 -61.0594 -142.301 -112.033 -142.301 -133.533 GPRESSURE: 5031000 350.554 -38.045 -91.3059 98.4567 -10.9555 -222.742 -121.647 -127.066 -108.327 PRESSAVG: 5031000 40.7596 -9.38171 -12.0938 -9.38172 10.3114 -20.8428 -12.0938 -20.8429 -59.2387 GPRESSAVG: 5031000 40.8177 -9.6686 -11.7578 -9.39371 10.2682 -21.1523 -12.419 -20.9426 -59.6343 TIMING: 5031000 CPU: 13184.3, 0.00269277/step Wall: 13184.3, 0.00269277/step, 3.71677 hours remaining, 207.000000 MB of memory in use. ENERGY: 5031000 643.0097 1934.6361 1800.3146 102.0201 -212774.4248 18203.3559 0.0000 0.0000 34393.8085 -155697.2798 297.7498 -190091.0883 -155606.4027 299.1009 39.8211 77.0906 562646.2340 -2.7226 -2.8495 PRESSURE: 5032000 5.59805 100.044 -148.138 100.044 -305.667 85.8379 -148.137 85.8374 -22.9364 GPRESSURE: 5032000 35.9842 51.3304 -194.725 154.349 -246.892 106.301 -193.215 94.4575 -20.9698 PRESSAVG: 5032000 21.0364 32.9585 -21.5078 32.9585 -0.389355 14.5115 -21.5079 14.5115 -8.76775 GPRESSAVG: 5032000 20.959 32.7081 -21.6618 33.1913 -0.0632388 14.7323 -21.2043 14.7221 -8.7565 TIMING: 5032000 CPU: 13186.9, 0.00260252/step Wall: 13186.9, 0.00260252/step, 3.59148 hours remaining, 207.000000 MB of memory in use. ENERGY: 5032000 633.1455 1882.2483 1854.7021 105.5746 -212905.9697 18024.5742 0.0000 0.0000 34389.0571 -156016.6679 297.7087 -190405.7250 -155920.9616 298.8746 -107.6685 -77.2925 561482.2965 3.9598 4.0464 LDB: ============= START OF LOAD BALANCING ============== 13190.9 LDB: ============== END OF LOAD BALANCING =============== 13190.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13190.9 LDB: ============= START OF LOAD BALANCING ============== 13191.2 LDB: Largest compute 5785 load 0.028288 is 23.6% of average load 0.119659 LDB: Average compute 0.001359 is 1.1% of average load 0.119659 LDB: TIME 13191.2 LOAD: AVG 0.119659 MAX 0.171692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.48 MB LDB: TIME 13191.2 LOAD: AVG 0.119659 MAX 0.171692 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.48 MB LDB: TIME 13191.2 LOAD: AVG 0.119659 MAX 0.171692 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.48 MB LDB: ============== END OF LOAD BALANCING =============== 13191.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13191.2 PRESSURE: 5033000 74.2684 40.3819 -34.889 40.3817 -34.1857 26.0772 -34.8894 26.0779 254.796 GPRESSURE: 5033000 92.3 27.2652 -11.3865 13.6887 36.6881 112.786 -23.4504 -27.7745 271.369 PRESSAVG: 5033000 -8.7758 12.2685 12.1455 12.2685 -2.24447 8.49311 12.1455 8.49312 9.85844 GPRESSAVG: 5033000 -8.69989 11.9158 11.84 12.3528 -2.13785 8.81282 11.8719 8.2023 9.95732 TIMING: 5033000 CPU: 13189.5, 0.00260639/step Wall: 13189.5, 0.00260639/step, 3.5961 hours remaining, 205.222656 MB of memory in use. ENERGY: 5033000 642.8549 1871.8649 1836.4703 99.9031 -213195.0515 18437.1721 0.0000 0.0000 34562.2013 -155744.5849 299.2076 -190306.7863 -155644.5356 298.3660 98.2927 133.4523 562619.5675 -0.3873 -0.2935 PRESSURE: 5034000 -255.94 37.921 -10.2054 37.9208 -212.259 -28.8131 -10.2061 -28.8131 225.55 GPRESSURE: 5034000 -240.521 60.8002 -10.2301 -13.8349 -141.608 7.02306 -16.1542 -13.7062 232.66 PRESSAVG: 5034000 50.2457 -40.1677 -1.18306 -40.1677 8.23493 -2.87599 -1.18305 -2.87596 -46.7484 GPRESSAVG: 5034000 50.1485 -39.6944 -0.802378 -40.81 8.17551 -3.14978 -1.30839 -2.9162 -46.4354 TIMING: 5034000 CPU: 13192.1, 0.00259141/step Wall: 13192.1, 0.00259141/step, 3.57471 hours remaining, 205.222656 MB of memory in use. ENERGY: 5034000 664.2727 1916.9730 1817.3197 110.9160 -212877.5062 18090.7894 0.0000 0.0000 34538.8265 -155738.4088 299.0053 -190277.2354 -155645.6894 299.1408 -80.8830 -49.8232 562959.8745 3.9107 3.9629 PRESSURE: 5035000 117.809 -133.076 -9.61637 -133.076 -26.8045 84.5773 -9.61538 84.5776 -55.8472 GPRESSURE: 5035000 176.948 -131.571 60.1228 -9.20118 -93.852 118.854 -37.1739 127.86 42.4736 PRESSAVG: 5035000 21.5079 -32.8588 12.0192 -32.8588 -6.97563 7.98098 12.0192 7.981 -19.2832 GPRESSAVG: 5035000 21.6277 -33.4643 11.7699 -32.0232 -7.17719 7.92189 12.3572 8.26361 -19.2484 TIMING: 5035000 CPU: 13194.7, 0.00259004/step Wall: 13194.7, 0.00259004/step, 3.57209 hours remaining, 205.425781 MB of memory in use. ENERGY: 5035000 674.0631 1898.9888 1828.8779 109.2077 -213040.5030 18318.3800 0.0000 0.0000 34419.8399 -155791.1456 297.9752 -190210.9855 -155693.9361 298.9248 11.7190 41.8564 561894.4387 -1.5836 -1.5993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5035000 WRITING COORDINATES TO RESTART FILE AT STEP 5035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5036000 -125.823 -69.7013 28.3207 -69.7012 -161.192 12.4131 28.321 12.4126 -130.986 GPRESSURE: 5036000 -98.2078 -84.7628 95.828 -4.87725 -97.0145 60.9713 -107.841 14.6035 -124.241 PRESSAVG: 5036000 5.54442 -29.0025 14.6528 -29.0025 2.18753 9.45777 14.6528 9.45782 -5.05179 GPRESSAVG: 5036000 5.43186 -28.7394 14.4978 -29.2787 2.31307 9.92531 15.0607 8.97202 -5.05979 TIMING: 5036000 CPU: 13197.3, 0.00263678/step Wall: 13197.3, 0.00263678/step, 3.63582 hours remaining, 205.425781 MB of memory in use. ENERGY: 5036000 653.4165 1920.5261 1843.1441 114.0953 -212963.7046 18103.4726 0.0000 0.0000 34500.4020 -155828.6481 298.6726 -190329.0500 -155735.8631 298.7142 -139.3338 -106.4877 564693.0315 0.8934 0.8950 LDB: ============= START OF LOAD BALANCING ============== 13201.4 LDB: ============== END OF LOAD BALANCING =============== 13201.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13201.4 LDB: ============= START OF LOAD BALANCING ============== 13201.6 LDB: Largest compute 5785 load 0.027643 is 23.1% of average load 0.119739 LDB: Average compute 0.001359 is 1.1% of average load 0.119739 LDB: TIME 13201.6 LOAD: AVG 0.119739 MAX 0.173615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.273 MB LDB: TIME 13201.6 LOAD: AVG 0.119739 MAX 0.173615 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.348 MB LDB: TIME 13201.6 LOAD: AVG 0.119739 MAX 0.173615 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13201.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13201.6 PRESSURE: 5037000 -123.735 -146.508 -53.0722 -146.508 -142.796 -47.4039 -53.0728 -47.4034 -257.363 GPRESSURE: 5037000 -51.0006 -147.054 -5.64429 -143.162 -124.835 -76.7212 -112.753 -135.485 -239.151 PRESSAVG: 5037000 2.35296 -9.10352 -11.7275 -9.10352 28.1275 -12.2033 -11.7275 -12.2033 -10.1132 GPRESSAVG: 5037000 2.60004 -9.43037 -11.1849 -9.16629 28.157 -12.8401 -12.329 -11.8796 -10.1213 TIMING: 5037000 CPU: 13199.9, 0.00260349/step Wall: 13199.9, 0.00260349/step, 3.5892 hours remaining, 206.707031 MB of memory in use. ENERGY: 5037000 646.6931 1820.4810 1835.2517 104.9446 -212847.6146 18179.8928 0.0000 0.0000 34272.5705 -155987.7810 296.7003 -190260.3515 -155889.1718 298.5865 -174.6315 -138.3290 561907.4646 6.7891 6.8786 PRESSURE: 5038000 -169.3 45.9678 -111.594 45.9686 31.2762 6.552 -111.594 6.55379 180.856 GPRESSURE: 5038000 -101.969 71.4298 -115.585 175.547 57.5338 2.99995 -18.5354 -32.0946 189.245 PRESSAVG: 5038000 -0.436123 -24.6504 -41.8136 -24.6504 -7.05153 8.85848 -41.8136 8.85848 -9.80191 GPRESSAVG: 5038000 -0.147534 -24.0063 -42.1888 -24.823 -7.5807 8.96943 -40.9196 8.64141 -9.58934 TIMING: 5038000 CPU: 13202.5, 0.00258877/step Wall: 13202.5, 0.00258877/step, 3.56818 hours remaining, 206.777344 MB of memory in use. ENERGY: 5038000 651.9979 1928.5469 1837.6399 121.9415 -212797.7713 18154.9299 0.0000 0.0000 34380.5721 -155722.1432 297.6353 -190102.7153 -155633.2599 298.9967 14.2774 48.2700 561077.8133 -5.7632 -5.7725 PRESSURE: 5039000 -2.55993 -5.24281 -39.404 -5.24166 79.0374 188.216 -39.4033 188.217 241.509 GPRESSURE: 5039000 42.236 -33.5211 -94.8723 -111.752 69.2635 194.931 0.99378 160.181 304.193 PRESSAVG: 5039000 -25.7181 -9.31761 -6.13071 -9.31762 12.2411 16.2998 -6.13072 16.2998 1.75084 GPRESSAVG: 5039000 -25.8323 -9.78652 -6.24503 -9.45451 12.5953 15.9684 -7.03954 16.505 1.46018 TIMING: 5039000 CPU: 13205.1, 0.00258996/step Wall: 13205.1, 0.00258996/step, 3.56911 hours remaining, 206.777344 MB of memory in use. ENERGY: 5039000 633.9495 1909.9715 1845.2092 112.5806 -212964.9841 18249.6365 0.0000 0.0000 34528.6569 -155684.9800 298.9172 -190213.6369 -155584.3835 299.3244 105.9956 138.5640 561661.7780 -3.9087 -3.9256 PRESSURE: 5040000 -37.3022 39.9162 -61.9573 39.9167 -29.8477 64.4382 -61.957 64.4392 -113.747 GPRESSURE: 5040000 -15.5311 102.391 26.8282 -39.9344 0.532893 111.467 -103.033 82.5696 -70.3584 PRESSAVG: 5040000 -18.6783 -3.28938 -13.7393 -3.28938 -3.75791 11.4949 -13.7393 11.4948 26.2735 GPRESSAVG: 5040000 -18.8329 -3.6368 -14.0264 -2.9529 -3.86286 11.9036 -13.6071 11.2561 26.4731 TIMING: 5040000 CPU: 13207.7, 0.00258987/step Wall: 13207.7, 0.00258987/step, 3.56826 hours remaining, 206.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5040000 641.2497 1896.1485 1834.6099 101.2190 -212620.2902 18010.0853 0.0000 0.0000 34331.6184 -155805.3593 297.2115 -190136.9777 -155713.9769 299.6334 -60.2990 -28.4522 561862.2531 1.2791 1.2591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5040000 WRITING COORDINATES TO RESTART FILE AT STEP 5040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13215.3 LDB: ============== END OF LOAD BALANCING =============== 13215.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13215.3 LDB: ============= START OF LOAD BALANCING ============== 13215.6 LDB: Largest compute 5785 load 0.027760 is 23.2% of average load 0.119650 LDB: Average compute 0.001364 is 1.1% of average load 0.119650 LDB: TIME 13215.6 LOAD: AVG 0.11965 MAX 0.174022 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.605 MB LDB: TIME 13215.6 LOAD: AVG 0.11965 MAX 0.174022 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.605 MB LDB: TIME 13215.6 LOAD: AVG 0.11965 MAX 0.174022 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13215.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13215.6 PRESSURE: 5041000 -0.985124 63.3158 -25.3532 63.3172 -195.867 6.28337 -25.3541 6.28273 -290.871 GPRESSURE: 5041000 45.3179 58.8361 -46.9224 35.0847 -199.601 17.8759 -95.1129 62.5842 -231.591 PRESSAVG: 5041000 10.438 17.2532 -31.2131 17.2532 -15.892 26.1925 -31.2131 26.1924 -3.03345 GPRESSAVG: 5041000 10.2836 17.1885 -31.4873 17.6316 -16.0378 26.0378 -31.3185 26.0864 -2.71112 TIMING: 5041000 CPU: 13213.9, 0.00616812/step Wall: 13213.9, 0.00616812/step, 8.49658 hours remaining, 206.121094 MB of memory in use. ENERGY: 5041000 611.9545 1923.2536 1817.6260 109.6148 -212562.5938 17877.3681 0.0000 0.0000 34296.7800 -155925.9968 296.9099 -190222.7768 -155832.1940 299.2194 -162.5743 -128.6247 563346.6364 -2.8291 -2.8218 PRESSURE: 5042000 -315.798 -71.0862 -26.0016 -71.087 33.5852 -32.6791 -26.0019 -32.678 176.216 GPRESSURE: 5042000 -305.261 -68.1973 -48.4059 -66.4228 93.7914 -84.6698 1.98611 9.93603 219.985 PRESSAVG: 5042000 -1.67437 15.5731 -14.614 15.5731 -22.4949 5.36645 -14.614 5.36643 20.7393 GPRESSAVG: 5042000 -1.48342 15.6577 -14.5466 15.1702 -22.253 5.36746 -14.296 5.5361 20.2809 TIMING: 5042000 CPU: 13216.5, 0.0025881/step Wall: 13216.5, 0.0025881/step, 3.56439 hours remaining, 206.121094 MB of memory in use. ENERGY: 5042000 640.2026 1954.0776 1804.0144 107.4325 -212920.9769 18168.0970 0.0000 0.0000 34564.6144 -155682.5384 299.2285 -190247.1528 -155586.9811 299.1448 -35.3325 2.8385 560184.5173 -1.1433 -1.1518 PRESSURE: 5043000 6.97856 -119.495 -51.952 -119.495 -13.8731 -34.2545 -51.9513 -34.2561 167.343 GPRESSURE: 5043000 45.9857 -81.9836 -116.732 -61.299 41.0718 -72.9964 44.7748 -49.1123 166.878 PRESSAVG: 5043000 9.41097 -14.0626 -11.8768 -14.0625 -25.2257 7.71282 -11.8767 7.71276 11.457 GPRESSAVG: 5043000 9.32517 -14.146 -12.4151 -14.1036 -25.2067 7.52687 -11.3097 7.98076 11.7623 TIMING: 5043000 CPU: 13219, 0.00258202/step Wall: 13219, 0.00258202/step, 3.5553 hours remaining, 206.121094 MB of memory in use. ENERGY: 5043000 657.0362 1893.4966 1812.9448 108.2152 -212927.7042 18282.2339 0.0000 0.0000 34656.8067 -155516.9707 300.0266 -190173.7774 -155429.5182 299.7288 53.4829 84.6451 561328.4725 -1.4526 -1.3731 PRESSURE: 5044000 -96.8397 71.6873 165.688 71.6872 -420.816 310.737 165.688 310.736 -217.803 GPRESSURE: 5044000 -98.644 -26.9102 155.322 131.902 -367.65 267.73 171.539 294.193 -170.529 PRESSAVG: 5044000 21.7778 -2.65692 -13.3604 -2.65692 -3.41327 21.3873 -13.3604 21.3873 4.00542 GPRESSAVG: 5044000 22.1669 -2.52766 -12.8573 -2.09054 -3.32273 21.9028 -14.1917 21.0234 3.60805 TIMING: 5044000 CPU: 13221.6, 0.00258223/step Wall: 13221.6, 0.00258223/step, 3.55488 hours remaining, 206.121094 MB of memory in use. ENERGY: 5044000 630.5098 1929.7317 1834.9260 109.8539 -212365.8342 17795.0836 0.0000 0.0000 34599.3692 -155466.3600 299.5294 -190065.7292 -155374.8362 299.4790 -245.1527 -212.2745 563438.0328 7.4567 7.4841 LDB: ============= START OF LOAD BALANCING ============== 13225.7 LDB: ============== END OF LOAD BALANCING =============== 13225.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13225.7 LDB: ============= START OF LOAD BALANCING ============== 13225.9 LDB: Largest compute 5785 load 0.027208 is 22.7% of average load 0.119655 LDB: Average compute 0.001356 is 1.1% of average load 0.119655 LDB: TIME 13225.9 LOAD: AVG 0.119655 MAX 0.171717 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.172 MB LDB: TIME 13225.9 LOAD: AVG 0.119655 MAX 0.171717 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.234 MB LDB: TIME 13225.9 LOAD: AVG 0.119655 MAX 0.171717 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13225.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13225.9 PRESSURE: 5045000 -142.578 -72.0099 -175.371 -72.0102 -13.5326 77.1945 -175.371 77.1951 34.6212 GPRESSURE: 5045000 -118.009 -68.7546 -150.749 -14.7106 54.0824 68.6361 -124.832 14.4117 47.0125 PRESSAVG: 5045000 -1.40187 11.5179 24.1725 11.5179 6.88913 15.1443 24.1724 15.1442 3.70791 GPRESSAVG: 5045000 -1.57149 11.8548 24.0584 11.2104 6.91357 14.9792 24.1455 15.2659 3.87335 TIMING: 5045000 CPU: 13224.2, 0.00259879/step Wall: 13224.2, 0.00259879/step, 3.57695 hours remaining, 205.277344 MB of memory in use. ENERGY: 5045000 625.4011 1845.8651 1832.5662 109.1780 -212961.4068 18234.9276 0.0000 0.0000 34574.8450 -155738.6238 299.3171 -190313.4688 -155642.7759 299.6162 -40.4963 -5.6381 563710.3395 3.0651 3.0718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5045000 WRITING COORDINATES TO RESTART FILE AT STEP 5045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5046000 39.844 -44.1973 -150.947 -44.1971 19.7064 -17.3693 -150.948 -17.369 -18.1777 GPRESSURE: 5046000 115.069 21.2832 -96.8583 -35.2698 11.6448 84.8671 -173.348 -91.2564 0.471386 PRESSAVG: 5046000 10.1228 12.5463 -9.64448 12.5463 21.8134 21.5292 -9.64446 21.5291 -43.7552 GPRESSAVG: 5046000 10.1549 12.1471 -9.63484 12.5422 21.692 21.7381 -9.44861 21.743 -43.596 TIMING: 5046000 CPU: 13226.9, 0.00266994/step Wall: 13226.9, 0.00266994/step, 3.67413 hours remaining, 205.605469 MB of memory in use. ENERGY: 5046000 614.3649 1896.1268 1816.5370 107.7986 -212927.9532 18254.0242 0.0000 0.0000 34693.0192 -155546.0824 300.3401 -190239.1016 -155458.4472 299.3415 13.7909 42.3951 562632.4985 -3.9397 -3.9164 PRESSURE: 5047000 -177.427 -280.559 90.991 -280.56 76.0031 -156.911 90.9903 -156.912 -76.6983 GPRESSURE: 5047000 -184.972 -262.659 141.08 -293.553 155.699 -216.133 80.5939 -74.6338 -47.8453 PRESSAVG: 5047000 -18.1744 -5.00796 -4.81761 -5.00787 43.8868 1.26389 -4.8176 1.26389 0.919695 GPRESSAVG: 5047000 -18.3018 -5.29864 -4.55498 -5.0109 44.0357 0.814695 -5.1473 1.52181 0.780431 TIMING: 5047000 CPU: 13229.5, 0.00259278/step Wall: 13229.5, 0.00259278/step, 3.56724 hours remaining, 205.605469 MB of memory in use. ENERGY: 5047000 630.2385 1823.3733 1815.8841 104.2604 -212958.4887 18340.9797 0.0000 0.0000 34874.2094 -155369.5433 301.9087 -190243.7527 -155277.7713 300.2455 -59.3741 -25.7060 564935.9502 8.8774 8.8381 PRESSURE: 5048000 8.94206 164.287 33.691 164.287 176.381 -20.9354 33.6915 -20.9361 104.401 GPRESSURE: 5048000 106.587 112.159 64.2705 236.599 216.924 16.8654 -43.7055 1.6108 63.7925 PRESSAVG: 5048000 2.8718 9.51939 8.89905 9.51939 22.052 22.3048 8.89905 22.3047 -28.0941 GPRESSAVG: 5048000 2.91342 9.93853 8.82831 9.75981 22.2751 22.714 9.15337 22.0234 -28.2051 TIMING: 5048000 CPU: 13232.1, 0.00259097/step Wall: 13232.1, 0.00259097/step, 3.56403 hours remaining, 205.605469 MB of memory in use. ENERGY: 5048000 662.0755 1862.2796 1783.3660 127.0354 -212588.5168 18078.3661 0.0000 0.0000 34578.1459 -155497.2483 299.3457 -190075.3943 -155402.7821 299.8547 96.5746 129.1011 562301.5182 -1.0567 -1.0055 LDB: ============= START OF LOAD BALANCING ============== 13236.1 LDB: ============== END OF LOAD BALANCING =============== 13236.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13236.1 LDB: ============= START OF LOAD BALANCING ============== 13236.4 LDB: Largest compute 5785 load 0.028178 is 23.5% of average load 0.119699 LDB: Average compute 0.001364 is 1.1% of average load 0.119699 LDB: TIME 13236.4 LOAD: AVG 0.119699 MAX 0.173695 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 13236.4 LOAD: AVG 0.119699 MAX 0.173695 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: TIME 13236.4 LOAD: AVG 0.119699 MAX 0.173695 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: ============== END OF LOAD BALANCING =============== 13236.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13236.4 PRESSURE: 5049000 -379.83 85.7461 -0.331745 85.7467 -64.7685 97.6678 -0.332092 97.6687 72.8594 GPRESSURE: 5049000 -357.613 88.5519 7.932 146.958 6.66598 146.725 -25.1737 6.93203 74.0839 PRESSAVG: 5049000 -8.91322 15.4515 -8.88987 15.4515 22.4447 0.654216 -8.88989 0.654191 -24.3912 GPRESSAVG: 5049000 -8.95004 15.6993 -9.02543 15.5243 22.4616 0.612083 -8.61677 0.549862 -24.4168 TIMING: 5049000 CPU: 13234.7, 0.00260613/step Wall: 13234.7, 0.00260613/step, 3.58415 hours remaining, 205.726562 MB of memory in use. ENERGY: 5049000 635.6226 1828.8918 1835.7711 108.6095 -212558.0698 17857.3137 0.0000 0.0000 34581.2134 -155710.6478 299.3722 -190291.8612 -155621.9048 299.3743 -123.9129 -92.2878 562097.9960 -3.6199 -3.6351 PRESSURE: 5050000 1.43432 0.99171 23.4558 0.991989 -90.6988 78.9644 23.456 78.9634 -116.159 GPRESSURE: 5050000 82.5776 11.7974 37.4982 12.7651 -22.9684 45.4991 74.4621 120.108 -158.797 PRESSAVG: 5050000 11.4988 -14.0806 -5.94374 -14.0806 20.9761 -2.4332 -5.94373 -2.4332 -31.2941 GPRESSAVG: 5050000 11.4188 -13.8351 -5.64059 -13.9732 21.0105 -2.67344 -6.21107 -2.2356 -31.384 TIMING: 5050000 CPU: 13237.3, 0.00259775/step Wall: 13237.3, 0.00259775/step, 3.57191 hours remaining, 205.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5050000 632.7949 1930.7956 1827.6632 96.9621 -213155.0953 18079.3241 0.0000 0.0000 34585.3683 -156002.1871 299.4082 -190587.5554 -155898.0223 299.1522 -68.4746 -33.0628 562076.4998 0.3936 0.3485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5050000 WRITING COORDINATES TO RESTART FILE AT STEP 5050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5051000 -50.1163 62.8577 -43.3681 62.8581 -68.2402 202.983 -43.3683 202.983 -170.859 GPRESSURE: 5051000 72.8514 70.0316 -24.777 99.0477 -68.2065 168.27 -120.481 224.874 -191.743 PRESSAVG: 5051000 -1.14389 5.95937 0.6641 5.95942 13.9746 21.8976 0.664091 21.8976 -16.2376 GPRESSAVG: 5051000 -1.04587 5.3847 0.0434239 6.16977 13.6205 22.357 1.17287 21.3336 -16.0333 TIMING: 5051000 CPU: 13239.9, 0.00262857/step Wall: 13239.9, 0.00262857/step, 3.61355 hours remaining, 205.804688 MB of memory in use. ENERGY: 5051000 650.7375 1858.1805 1829.5891 96.8048 -213437.8503 18254.8610 0.0000 0.0000 34390.0029 -156357.6745 297.7169 -190747.6774 -156265.4948 297.8867 -96.4053 -62.3660 562586.0897 -1.1357 -1.1529 PRESSURE: 5052000 -23.0115 -111.879 212.726 -111.88 -19.0858 -104.083 212.726 -104.082 20.5047 GPRESSURE: 5052000 23.0369 -146.338 211.754 -109.03 9.50291 -115.617 158.629 -174.838 45.1532 PRESSAVG: 5052000 5.03956 6.65193 -13.0535 6.65193 -8.5679 12.7413 -13.0535 12.7413 0.681893 GPRESSAVG: 5052000 4.97653 6.58122 -13.0687 6.18426 -8.25097 12.6712 -13.3969 13.003 0.524321 TIMING: 5052000 CPU: 13242.5, 0.00259187/step Wall: 13242.5, 0.00259187/step, 3.56238 hours remaining, 205.804688 MB of memory in use. ENERGY: 5052000 625.7427 1917.5444 1808.9190 108.2340 -213102.8718 18191.8633 0.0000 0.0000 34391.3619 -156059.2065 297.7287 -190450.5683 -155968.7382 297.8945 -7.1975 25.8976 562549.8015 -0.9488 -0.9167 LDB: ============= START OF LOAD BALANCING ============== 13246.5 LDB: ============== END OF LOAD BALANCING =============== 13246.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13246.5 LDB: ============= START OF LOAD BALANCING ============== 13246.8 LDB: Largest compute 5785 load 0.026855 is 22.4% of average load 0.119719 LDB: Average compute 0.001357 is 1.1% of average load 0.119719 LDB: TIME 13246.8 LOAD: AVG 0.119719 MAX 0.171317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.406 MB LDB: TIME 13246.8 LOAD: AVG 0.119719 MAX 0.171317 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.406 MB LDB: TIME 13246.8 LOAD: AVG 0.119719 MAX 0.171317 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.406 MB LDB: ============== END OF LOAD BALANCING =============== 13246.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13246.8 PRESSURE: 5053000 293.327 -171.778 136.349 -171.779 -66.6023 55.1273 136.348 55.127 95.4828 GPRESSURE: 5053000 284.926 -161.361 35.6107 -158.331 -3.22472 29.7204 124.652 59.8596 150.983 PRESSAVG: 5053000 29.7131 -21.5749 -2.90471 -21.5749 5.03165 17.1146 -2.90475 17.1146 -21.8936 GPRESSAVG: 5053000 29.7887 -21.9186 -2.75651 -21.5867 5.24653 17.0697 -3.04989 17.4212 -22.0636 TIMING: 5053000 CPU: 13245.1, 0.00259885/step Wall: 13245.1, 0.00259885/step, 3.57125 hours remaining, 206.621094 MB of memory in use. ENERGY: 5053000 638.0922 1922.5699 1818.2011 101.2367 -213200.5391 18425.4144 0.0000 0.0000 34528.5067 -155766.5180 298.9159 -190295.0247 -155673.6999 298.6069 107.4027 144.2281 561999.9359 4.2837 4.3239 PRESSURE: 5054000 126.864 -156.675 -26.8533 -156.675 9.97128 44.108 -26.8534 44.1085 -73.5703 GPRESSURE: 5054000 132.831 -140.009 -50.6479 -168.477 47.6212 77.9754 -45.2645 -11.6948 -16.4295 PRESSAVG: 5054000 8.85103 -26.0141 17.5597 -26.0141 -27.7493 -2.01992 17.5596 -2.01994 14.7256 GPRESSAVG: 5054000 8.64958 -26.3199 17.5591 -25.96 -28.0068 -2.00422 17.7502 -2.33573 15.0596 TIMING: 5054000 CPU: 13247.7, 0.00258923/step Wall: 13247.7, 0.00258923/step, 3.55731 hours remaining, 206.621094 MB of memory in use. ENERGY: 5054000 624.8574 1935.5766 1820.4657 102.9316 -212602.2695 18047.5481 0.0000 0.0000 34584.2198 -155486.6701 299.3982 -190070.8900 -155397.2739 298.9775 21.0885 54.6744 563631.5935 -1.3909 -1.4325 PRESSURE: 5055000 -352.374 -7.68176 68.8576 -7.68223 -247.883 -4.46724 68.8562 -4.46859 -111.56 GPRESSURE: 5055000 -312.413 -15.786 108.734 -17.3383 -145.148 -31.153 18.5061 -54.1698 -148.186 PRESSAVG: 5055000 11.9477 -33.7251 9.51332 -33.725 -4.32985 -11.2399 9.51335 -11.2399 9.59219 GPRESSAVG: 5055000 12.2333 -33.3516 9.7573 -33.697 -4.04074 -11.1016 9.12776 -11.574 9.12433 TIMING: 5055000 CPU: 13250.3, 0.00259636/step Wall: 13250.3, 0.00259636/step, 3.56638 hours remaining, 206.824219 MB of memory in use. ENERGY: 5055000 613.9210 1903.4731 1842.2992 105.8895 -212849.3020 17885.6139 0.0000 0.0000 34592.5182 -155905.5872 299.4701 -190498.1054 -155813.5173 299.0841 -237.2722 -201.9156 562669.3091 5.7367 5.7723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5055000 WRITING COORDINATES TO RESTART FILE AT STEP 5055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5056000 -128.505 64.6439 37.9244 64.6438 149.299 77.8269 37.9246 77.8269 -57.7607 GPRESSURE: 5056000 -64.2209 47.2895 -105.83 61.377 187.037 64.8595 81.6053 -5.51916 -68.5899 PRESSAVG: 5056000 32.4308 -21.2469 -5.45737 -21.2469 -1.8352 -8.93514 -5.45737 -8.93517 -17.4855 GPRESSAVG: 5056000 32.2111 -20.651 -5.89727 -21.743 -1.80678 -9.16476 -5.04481 -8.55132 -17.2962 TIMING: 5056000 CPU: 13253.5, 0.00325932/step Wall: 13253.5, 0.00325932/step, 4.47613 hours remaining, 206.824219 MB of memory in use. ENERGY: 5056000 652.5144 1889.9920 1838.4985 102.4467 -213199.4917 18301.3873 0.0000 0.0000 34523.5987 -155891.0539 298.8734 -190414.6526 -155797.2234 298.9269 -12.3223 18.0754 562958.4258 4.3700 4.3694 LDB: ============= START OF LOAD BALANCING ============== 13257.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13257.6 LDB: =============== DONE WITH MIGRATION ================ 13257.6 LDB: ============= START OF LOAD BALANCING ============== 13257.8 LDB: Largest compute 5786 load 0.027099 is 22.6% of average load 0.119711 LDB: Average compute 0.001363 is 1.1% of average load 0.119711 LDB: TIME 13257.8 LOAD: AVG 0.119711 MAX 0.175291 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.344 MB LDB: TIME 13257.8 LOAD: AVG 0.119711 MAX 0.175291 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.344 MB LDB: TIME 13257.8 LOAD: AVG 0.119711 MAX 0.175291 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13257.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13257.8 PRESSURE: 5057000 -213.654 16.6202 -136.571 16.6195 -89.1546 67.5814 -136.57 67.5802 31.4696 GPRESSURE: 5057000 -150.49 55.2299 -168.938 -10.004 -68.4508 144.665 -150.983 27.4859 40.9472 PRESSAVG: 5057000 21.9437 -16.6963 21.7199 -16.6963 -46.2434 -0.0961548 21.7199 -0.0961399 12.4683 GPRESSAVG: 5057000 21.7842 -17.1155 22.1163 -16.054 -46.1735 0.0143778 21.5202 0.00522548 12.4686 TIMING: 5057000 CPU: 13256.2, 0.00260638/step Wall: 13256.2, 0.00260638/step, 3.5787 hours remaining, 206.101562 MB of memory in use. ENERGY: 5057000 630.3952 1938.8997 1808.8607 103.9927 -213033.1395 18092.6051 0.0000 0.0000 34553.0511 -155905.3350 299.1284 -190458.3861 -155806.5248 298.8038 -90.4463 -59.3313 562925.4651 -3.9438 -3.9736 PRESSURE: 5058000 173.397 -18.8448 -122.321 -18.8443 32.0311 74.3586 -122.322 74.3571 83.8034 GPRESSURE: 5058000 204.436 16.5303 -197.308 31.3522 38.9146 35.9844 -55.9365 45.8892 138.177 PRESSAVG: 5058000 4.26688 -6.30251 -23.0906 -6.30254 -9.40128 -22.1458 -23.0906 -22.1458 10.4094 GPRESSAVG: 5058000 4.35641 -6.56937 -23.4672 -6.28379 -9.70807 -22.6584 -23.0898 -22.8079 10.3574 TIMING: 5058000 CPU: 13258.7, 0.00258241/step Wall: 13258.7, 0.00258241/step, 3.54507 hours remaining, 206.304688 MB of memory in use. ENERGY: 5058000 621.4747 1888.8353 1858.7722 102.9742 -212994.0049 18186.5188 0.0000 0.0000 34388.0661 -155947.3637 297.7001 -190335.4298 -155855.4411 298.6554 96.4105 127.1758 560635.5022 1.7583 1.6686 PRESSURE: 5059000 -102.375 -88.1477 -7.36486 -88.1468 -12.8068 -39.5983 -7.36446 -39.5984 -46.8574 GPRESSURE: 5059000 -56.3148 -59.5571 -2.87756 -108.22 -29.6107 -17.5552 -40.8852 -36.1431 14.3972 PRESSAVG: 5059000 22.1942 -12.5833 2.04169 -12.5833 11.7821 9.34578 2.0417 9.34581 -22.2377 GPRESSAVG: 5059000 21.9914 -12.434 2.28013 -12.7765 11.6561 9.76508 2.26466 9.60851 -21.825 TIMING: 5059000 CPU: 13261.3, 0.00258664/step Wall: 13261.3, 0.00258664/step, 3.55017 hours remaining, 206.507812 MB of memory in use. ENERGY: 5059000 626.6850 1867.4378 1823.1307 108.7098 -213204.0261 18260.5444 0.0000 0.0000 34314.1908 -156203.3276 297.0606 -190517.5184 -156110.4381 298.3878 -54.0130 -23.8428 562260.0941 3.9129 3.9409 PRESSURE: 5060000 -237.686 -20.2201 87.6219 -20.2203 -323.761 108.237 87.6232 108.238 -85.388 GPRESSURE: 5060000 -229.182 -22.2379 84.5285 44.0718 -235.465 107.631 150.245 172.579 -74.1666 PRESSAVG: 5060000 -9.54252 -9.45254 -6.30017 -9.45255 -18.3678 -10.9344 -6.30017 -10.9343 34.5451 GPRESSAVG: 5060000 -9.51481 -9.19784 -5.89914 -9.35502 -18.2609 -10.5808 -6.70389 -10.9783 34.4429 TIMING: 5060000 CPU: 13263.9, 0.00259293/step Wall: 13263.9, 0.00259293/step, 3.55808 hours remaining, 206.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5060000 650.6072 1908.1109 1837.3074 106.4433 -212320.1477 17600.1261 0.0000 0.0000 34514.9641 -155702.5888 298.7987 -190217.5528 -155608.5774 298.7704 -215.6119 -179.6044 561459.2653 2.2116 2.2224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5060000 WRITING COORDINATES TO RESTART FILE AT STEP 5060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13268 LDB: ============== END OF LOAD BALANCING =============== 13268 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13268 LDB: ============= START OF LOAD BALANCING ============== 13268.3 LDB: Largest compute 5785 load 0.027715 is 23.2% of average load 0.119707 LDB: Average compute 0.001355 is 1.1% of average load 0.119707 LDB: TIME 13268.3 LOAD: AVG 0.119707 MAX 0.171927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.508 MB LDB: TIME 13268.3 LOAD: AVG 0.119707 MAX 0.171927 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.512 MB LDB: TIME 13268.3 LOAD: AVG 0.119707 MAX 0.171927 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13268.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13268.3 PRESSURE: 5061000 165.635 11.8472 86.0053 11.8473 162.882 71.1122 86.0051 71.1126 -110.367 GPRESSURE: 5061000 231.556 35.249 101.811 18.4425 168.328 64.4187 80.4385 30.0315 -92.0277 PRESSAVG: 5061000 -0.179601 9.45004 19.5249 9.45002 4.50346 12.1304 19.5249 12.1304 -2.92637 GPRESSAVG: 5061000 -0.325741 9.37855 18.9684 9.46282 4.63247 12.265 19.4114 12.0587 -3.08487 TIMING: 5061000 CPU: 13266.6, 0.0026758/step Wall: 13266.6, 0.0026758/step, 3.67106 hours remaining, 205.281250 MB of memory in use. ENERGY: 5061000 609.5433 1923.7652 1840.3827 104.9212 -212934.3828 18261.8421 0.0000 0.0000 34462.0476 -155731.8808 298.3406 -190193.9284 -155642.2005 299.4835 72.7168 102.6189 561196.0843 0.4658 0.4073 PRESSURE: 5062000 -4.92044 12.5991 32.1105 12.5991 -230.454 20.6383 32.11 20.6387 -244.962 GPRESSURE: 5062000 53.8906 45.8156 21.3543 -56.2716 -186.885 42.7288 -10.0925 -4.94902 -235.008 PRESSAVG: 5062000 -15.7254 27.7572 14.2627 27.7572 3.49336 3.22888 14.2627 3.22885 5.48041 GPRESSAVG: 5062000 -15.5198 27.4565 14.518 27.3134 3.33258 3.22355 14.7286 3.43319 5.58499 TIMING: 5062000 CPU: 13269.2, 0.00258514/step Wall: 13269.2, 0.00258514/step, 3.54596 hours remaining, 205.425781 MB of memory in use. ENERGY: 5062000 637.2221 1839.6542 1829.0740 105.7729 -212827.7064 17971.4527 0.0000 0.0000 34603.1447 -155841.3858 299.5621 -190444.5305 -155741.1353 299.1889 -160.1120 -122.6676 562611.0797 -2.2505 -2.2008 PRESSURE: 5063000 -49.8461 -31.5353 109.917 -31.5358 -23.0932 -88.4235 109.916 -88.4242 126.901 GPRESSURE: 5063000 -9.90821 66.1351 150.655 -19.3811 16.7913 -45.6201 29.1335 -64.8294 149.838 PRESSAVG: 5063000 12.7948 17.0433 12.1925 17.0433 -17.5815 -10.2285 12.1925 -10.2285 8.18671 GPRESSAVG: 5063000 12.9382 16.9233 12.456 17.0747 -17.5482 -10.0079 11.7634 -10.3977 8.05855 TIMING: 5063000 CPU: 13271.8, 0.002592/step Wall: 13271.8, 0.002592/step, 3.55464 hours remaining, 205.425781 MB of memory in use. ENERGY: 5063000 569.9685 1887.8555 1836.6651 97.9768 -213236.9080 18316.0933 0.0000 0.0000 34785.8174 -155742.5313 301.1435 -190528.3487 -155646.1273 299.1313 17.9874 52.2402 563584.1096 1.1333 1.1495 PRESSURE: 5064000 -84.4466 185.239 -23.3192 185.241 10.822 -47.5644 -23.3191 -47.5646 -8.47512 GPRESSURE: 5064000 -77.9321 240.225 -19.4662 20.8821 98.6845 -27.2342 54.5075 -4.91562 -5.04235 PRESSAVG: 5064000 -6.13938 -14.6736 0.0844423 -14.6736 17.0258 -16.644 0.0844389 -16.644 9.89305 GPRESSAVG: 5064000 -6.32266 -14.0002 -0.314206 -14.3758 17.2442 -16.781 0.416976 -17.2399 9.92701 TIMING: 5064000 CPU: 13274.3, 0.00257165/step Wall: 13274.3, 0.00257165/step, 3.52602 hours remaining, 205.425781 MB of memory in use. ENERGY: 5064000 627.0035 1906.9095 1842.8029 113.1489 -212888.5499 18205.1621 0.0000 0.0000 34593.8691 -155599.6540 299.4818 -190193.5231 -155505.6438 299.6197 -27.3666 5.2367 561482.4716 6.9265 6.9495 LDB: ============= START OF LOAD BALANCING ============== 13278.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13278.4 LDB: =============== DONE WITH MIGRATION ================ 13278.4 LDB: ============= START OF LOAD BALANCING ============== 13278.6 LDB: Largest compute 5786 load 0.026389 is 22.1% of average load 0.119629 LDB: Average compute 0.001362 is 1.1% of average load 0.119629 LDB: TIME 13278.6 LOAD: AVG 0.119629 MAX 0.170712 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.047 MB LDB: TIME 13278.6 LOAD: AVG 0.119629 MAX 0.170712 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: TIME 13278.6 LOAD: AVG 0.119629 MAX 0.170712 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: ============== END OF LOAD BALANCING =============== 13278.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13278.6 PRESSURE: 5065000 35.2715 144.041 -82.6591 144.043 -224.342 -3.81124 -82.6589 -3.81117 -53.0674 GPRESSURE: 5065000 86.2421 200.219 -177.862 167.618 -184.496 -16.7503 -61.7869 -40.9944 -50.0819 PRESSAVG: 5065000 13.0662 12.8799 -7.46287 12.8799 -8.29164 -39.6685 -7.46286 -39.6684 9.31824 GPRESSAVG: 5065000 13.243 12.9894 -7.07449 13.1042 -8.40389 -39.4008 -7.35513 -39.578 9.41228 TIMING: 5065000 CPU: 13276.9, 0.00258689/step Wall: 13276.9, 0.00258689/step, 3.54619 hours remaining, 205.992188 MB of memory in use. ENERGY: 5065000 684.5242 1921.3568 1826.8925 124.4327 -212624.1283 17909.2107 0.0000 0.0000 34704.7950 -155452.9164 300.4421 -190157.7113 -155362.5005 299.0790 -80.7127 -49.4453 560855.3496 4.6976 4.7505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5065000 WRITING COORDINATES TO RESTART FILE AT STEP 5065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5066000 -73.3443 11.0408 -76.3234 11.0419 -217.128 155.378 -76.3235 155.378 -305.024 GPRESSURE: 5066000 -57.1052 -40.9577 -78.0269 41.9301 -188.869 193.121 -108.448 132.811 -247.682 PRESSAVG: 5066000 34.5789 -6.77114 -32.8577 -6.77111 3.30297 5.17418 -32.8577 5.17419 -34.0111 GPRESSAVG: 5066000 34.441 -6.41446 -32.9486 -7.48999 3.34427 4.98434 -32.8069 5.49404 -34.1128 TIMING: 5066000 CPU: 13279.5, 0.00259151/step Wall: 13279.5, 0.00259151/step, 3.55181 hours remaining, 205.992188 MB of memory in use. ENERGY: 5066000 616.9903 1829.4983 1814.8700 100.5433 -212413.7287 17689.9598 0.0000 0.0000 34291.8478 -156070.0192 296.8672 -190361.8670 -155969.9179 299.0262 -198.4987 -164.5521 562783.2467 1.2902 1.2242 PRESSURE: 5067000 -197.035 -74.8447 -69.6173 -74.8443 -309.991 -42.3792 -69.6167 -42.3796 -232.044 GPRESSURE: 5067000 -141.536 -28.0562 -28.9222 -49.7105 -258.318 1.64368 -123.561 -91.5396 -243.626 PRESSAVG: 5067000 -12.2239 4.31243 -40.04 4.31241 -4.66023 -1.92633 -40.04 -1.92633 5.47601 GPRESSAVG: 5067000 -12.3706 4.17246 -40.0455 4.74111 -4.53934 -1.47091 -40.5745 -2.13176 5.80681 TIMING: 5067000 CPU: 13282.1, 0.00259258/step Wall: 13282.1, 0.00259258/step, 3.55255 hours remaining, 205.992188 MB of memory in use. ENERGY: 5067000 646.2503 1908.5314 1848.8381 117.0753 -212511.6237 17697.0921 0.0000 0.0000 34527.9420 -155765.8945 298.9110 -190293.8365 -155667.6844 298.6263 -246.3564 -214.4932 562039.6536 -3.8027 -3.7011 PRESSURE: 5068000 5.52971 -30.0806 -58.1781 -30.0806 -29.3971 14.8425 -58.1777 14.8429 -146.809 GPRESSURE: 5068000 32.9914 -77.928 -45.9781 -76.2082 46.4809 52.845 -59.5204 27.7657 -142.373 PRESSAVG: 5068000 -13.01 -8.40643 -8.69168 -8.40641 23.1737 -14.0266 -8.69166 -14.0266 -18.1803 GPRESSAVG: 5068000 -12.7023 -8.85979 -8.66606 -8.25017 22.9464 -14.6384 -8.16152 -13.989 -18.2093 TIMING: 5068000 CPU: 13284.7, 0.00258652/step Wall: 13284.7, 0.00258652/step, 3.54353 hours remaining, 205.992188 MB of memory in use. ENERGY: 5068000 634.6078 1916.3003 1872.8879 106.6552 -212846.7047 18205.6092 0.0000 0.0000 34460.6482 -155649.9961 298.3285 -190110.6443 -155556.5940 299.4691 -56.8921 -20.9669 563020.8169 -2.6722 -2.6551 LDB: ============= START OF LOAD BALANCING ============== 13288.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13288.7 LDB: =============== DONE WITH MIGRATION ================ 13288.7 LDB: ============= START OF LOAD BALANCING ============== 13289 LDB: Largest compute 5785 load 0.026466 is 22.1% of average load 0.119678 LDB: Average compute 0.001367 is 1.1% of average load 0.119678 LDB: TIME 13289 LOAD: AVG 0.119678 MAX 0.171295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.023 MB LDB: TIME 13289 LOAD: AVG 0.119678 MAX 0.171295 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.023 MB LDB: TIME 13289 LOAD: AVG 0.119678 MAX 0.171295 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13289 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13289 PRESSURE: 5069000 92.9394 119.844 130.602 119.843 -38.9879 -33.5665 130.602 -33.5674 -50.0292 GPRESSURE: 5069000 122.504 141.305 80.0299 92.7425 24.6317 1.73111 145.522 48.5243 -42.4156 PRESSAVG: 5069000 3.71864 -19.3465 6.46942 -19.3465 10.5498 3.49698 6.46939 3.49699 4.66463 GPRESSAVG: 5069000 3.58687 -19.2139 6.34357 -19.4103 10.7666 3.64864 6.34927 3.82733 4.78691 TIMING: 5069000 CPU: 13287.3, 0.00259907/step Wall: 13287.3, 0.00259907/step, 3.56 hours remaining, 206.640625 MB of memory in use. ENERGY: 5069000 619.5513 1905.7455 1813.8343 105.0932 -213200.2723 18358.0328 0.0000 0.0000 34766.2132 -155631.8019 300.9738 -190398.0151 -155536.2439 299.1301 1.3075 34.9068 562872.9974 6.3110 6.3801 PRESSURE: 5070000 -209.801 -41.834 136.095 -41.8338 -228.774 193.089 136.096 193.09 5.55493 GPRESSURE: 5070000 -112.875 -24.5419 127.207 -33.4133 -190.015 236.31 79.3861 132.069 -24.0834 PRESSAVG: 5070000 16.4268 25.3083 -3.83245 25.3083 -18.8978 -14.1478 -3.83248 -14.1478 -0.672313 GPRESSAVG: 5070000 16.6025 25.7729 -4.03913 25.4895 -19.0305 -14.0764 -3.9814 -14.0377 -0.680506 TIMING: 5070000 CPU: 13289.9, 0.00258366/step Wall: 13289.9, 0.00258366/step, 3.53818 hours remaining, 206.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5070000 648.9949 1899.0837 1835.6075 99.9995 -212965.3819 18131.2528 0.0000 0.0000 34724.7686 -155625.6750 300.6150 -190350.4436 -155527.9728 299.4814 -144.3399 -108.9914 564110.6228 -1.0478 -1.0361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5070000 WRITING COORDINATES TO RESTART FILE AT STEP 5070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5071000 -64.4737 101.086 -83.4073 101.085 195.103 -197.475 -83.4061 -197.475 -46.1466 GPRESSURE: 5071000 -57.8681 52.7288 -156.821 81.2148 207.429 -247.836 -105.984 -244.457 37.4446 PRESSAVG: 5071000 -23.3068 14.8519 -13.4877 14.8519 11.3172 -30.8146 -13.4877 -30.8145 10.8636 GPRESSAVG: 5071000 -23.8234 14.7767 -13.091 14.516 11.5114 -30.7663 -13.1452 -31.3938 11.203 TIMING: 5071000 CPU: 13293.8, 0.00395475/step Wall: 13293.8, 0.00395475/step, 5.41472 hours remaining, 206.640625 MB of memory in use. ENERGY: 5071000 666.9502 1867.6030 1822.7917 115.6672 -212583.5158 17996.2186 0.0000 0.0000 34398.6811 -155715.6040 297.7920 -190114.2851 -155625.3948 299.4103 28.1609 62.3350 563078.9825 -0.3754 -0.3697 PRESSURE: 5072000 51.1576 -71.4701 37.7135 -71.4697 232.987 -153.618 37.7132 -153.618 42.5264 GPRESSURE: 5072000 62.4847 -25.0784 80.7376 -140.705 233.519 -101.529 -16.5403 -150.242 115.171 PRESSAVG: 5072000 -5.2145 -19.2193 -11.6339 -19.2193 23.4977 -3.34848 -11.6339 -3.34846 -9.98501 GPRESSAVG: 5072000 -5.17153 -19.0972 -11.3056 -19.4437 23.2966 -3.04705 -12.1251 -3.22858 -9.89306 TIMING: 5072000 CPU: 13296.4, 0.0025854/step Wall: 13296.4, 0.0025854/step, 3.53913 hours remaining, 206.843750 MB of memory in use. ENERGY: 5072000 609.8576 1840.5091 1811.0061 105.0794 -212657.6892 18114.7077 0.0000 0.0000 34887.5952 -155288.9341 302.0246 -190176.5293 -155192.8025 299.6881 108.8905 137.0583 562092.3133 2.7661 2.7440 LDB: ============= START OF LOAD BALANCING ============== 13300.4 LDB: ============== END OF LOAD BALANCING =============== 13300.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13300.4 LDB: ============= START OF LOAD BALANCING ============== 13300.7 LDB: Largest compute 5785 load 0.026819 is 22.4% of average load 0.119617 LDB: Average compute 0.001366 is 1.1% of average load 0.119617 LDB: TIME 13300.7 LOAD: AVG 0.119617 MAX 0.169927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.707 MB LDB: TIME 13300.7 LOAD: AVG 0.119617 MAX 0.169927 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: TIME 13300.7 LOAD: AVG 0.119617 MAX 0.169927 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: ============== END OF LOAD BALANCING =============== 13300.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13300.7 PRESSURE: 5073000 -159.505 60.879 16.7298 60.8787 -186.533 148.992 16.7292 148.992 171.036 GPRESSURE: 5073000 -107.537 55.4055 -15.4182 107.594 -157.762 93.9721 38.4443 142.377 170.64 PRESSAVG: 5073000 -15.8989 5.2002 -3.01062 5.20022 51.9737 2.4886 -3.01061 2.48856 -16.8066 GPRESSAVG: 5073000 -15.6723 5.14423 -3.33485 5.38772 52.1955 1.92935 -2.3499 2.84555 -17.1179 TIMING: 5073000 CPU: 13299, 0.00259765/step Wall: 13299, 0.00259765/step, 3.55517 hours remaining, 205.832031 MB of memory in use. ENERGY: 5073000 631.2027 1921.3264 1836.5628 126.6501 -212319.4718 17841.5839 0.0000 0.0000 34665.4977 -155296.6482 300.1019 -189962.1459 -155199.0631 300.7339 -58.3340 -31.5532 563011.0782 6.4228 6.4684 PRESSURE: 5074000 -388.674 62.0806 -94.1263 62.0796 184.984 24.4225 -94.1264 24.4223 -205.657 GPRESSURE: 5074000 -323.224 42.7575 -66.752 3.28079 210.098 21.7411 -117.791 6.61956 -204.068 PRESSAVG: 5074000 21.906 -0.88836 22.0811 -0.88833 -24.4128 -2.8913 22.081 -2.89134 -15.3873 GPRESSAVG: 5074000 21.5645 -1.38076 22.3018 -0.632496 -24.2795 -2.76355 21.5857 -2.56051 -15.5072 TIMING: 5074000 CPU: 13301.6, 0.00258466/step Wall: 13301.6, 0.00258466/step, 3.53668 hours remaining, 205.832031 MB of memory in use. ENERGY: 5074000 672.3494 1881.1263 1825.6509 100.2614 -212470.3387 17947.5726 0.0000 0.0000 34528.9128 -155514.4652 298.9195 -190043.3780 -155419.8430 300.0561 -136.4488 -105.7313 563280.9418 -5.9647 -6.0741 PRESSURE: 5075000 -171.844 147.971 104.163 147.971 -248.866 65.0449 104.163 65.0459 -150.282 GPRESSURE: 5075000 -119.235 159.125 66.152 193.273 -226.158 77.499 76.751 65.8811 -126.289 PRESSAVG: 5075000 20.6666 -17.6002 3.78269 -17.6002 17.0644 6.61662 3.78269 6.61658 -27.9144 GPRESSAVG: 5075000 20.9108 -17.4468 3.54736 -17.5962 16.7673 7.04443 3.97694 6.06074 -27.9356 TIMING: 5075000 CPU: 13304.2, 0.00257729/step Wall: 13304.2, 0.00257729/step, 3.52587 hours remaining, 205.832031 MB of memory in use. ENERGY: 5075000 661.6412 1881.0860 1804.8842 105.5188 -212557.0240 17887.0395 0.0000 0.0000 34590.6839 -155626.1704 299.4542 -190216.8543 -155530.1527 299.4707 -190.3308 -157.2272 562174.9213 3.2722 3.2475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5075000 WRITING COORDINATES TO RESTART FILE AT STEP 5075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5076000 -89.8554 65.39 -33.6631 65.3892 -21.3783 86.3453 -33.6629 86.3448 216.496 GPRESSURE: 5076000 -26.571 71.9696 -63.472 130.144 -39.1779 113.859 11.5002 92.7308 283.068 PRESSAVG: 5076000 1.89182 -28.6494 -4.13612 -28.6494 -17.5115 -16.0729 -4.13608 -16.0729 20.7715 GPRESSAVG: 5076000 1.93889 -28.2891 -4.11408 -28.9275 -17.6051 -16.285 -3.8164 -15.9351 20.7973 TIMING: 5076000 CPU: 13306.8, 0.00266618/step Wall: 13306.8, 0.00266618/step, 3.64675 hours remaining, 205.832031 MB of memory in use. ENERGY: 5076000 620.8502 1936.7613 1801.0466 101.8845 -213363.7429 18399.6681 0.0000 0.0000 34899.3197 -155604.2125 302.1261 -190503.5322 -155509.9901 299.4226 35.0873 72.4397 563294.7956 1.7173 1.7104 LDB: ============= START OF LOAD BALANCING ============== 13310.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13310.9 LDB: =============== DONE WITH MIGRATION ================ 13310.9 LDB: ============= START OF LOAD BALANCING ============== 13311.1 LDB: Largest compute 5786 load 0.025805 is 21.6% of average load 0.119544 LDB: Average compute 0.001365 is 1.1% of average load 0.119544 LDB: TIME 13311.1 LOAD: AVG 0.119544 MAX 0.172397 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.684 MB LDB: TIME 13311.1 LOAD: AVG 0.119544 MAX 0.172397 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.684 MB LDB: TIME 13311.1 LOAD: AVG 0.119544 MAX 0.172397 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13311.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13311.1 PRESSURE: 5077000 -99.5803 -19.5435 86.1265 -19.5432 -358.624 91.1091 86.1261 91.1075 -84.5131 GPRESSURE: 5077000 -98.7487 36.2854 -36.0232 -51.0795 -332.577 151.412 81.603 64.1886 -11.2853 PRESSAVG: 5077000 18.9221 -1.52256 12.6096 -1.5226 3.59373 4.01108 12.6095 4.01107 -28.0297 GPRESSAVG: 5077000 18.9747 -1.5822 12.8346 -1.21622 3.41055 4.49183 12.29 4.00112 -28.0665 TIMING: 5077000 CPU: 13309.4, 0.00259135/step Wall: 13309.4, 0.00259135/step, 3.54368 hours remaining, 204.683594 MB of memory in use. ENERGY: 5077000 617.1250 1864.0776 1819.5593 99.6139 -212536.1817 17913.3553 0.0000 0.0000 34552.3798 -155670.0708 299.1226 -190222.4506 -155571.9275 299.7619 -180.9058 -147.5371 563870.3725 -1.8379 -1.8938 PRESSURE: 5078000 -62.1596 -111.774 -128.417 -111.773 236.181 -73.9771 -128.415 -73.9766 49.1423 GPRESSURE: 5078000 -15.0647 -91.7524 -165.371 -115.618 233.624 -119.311 -104.006 -69.3336 107.272 PRESSAVG: 5078000 8.09488 5.34326 21.8275 5.34322 -4.92733 -4.65743 21.8275 -4.65742 10.2153 GPRESSAVG: 5078000 8.02672 5.19764 21.2191 5.29422 -4.77381 -5.07802 22.3235 -4.29449 10.2405 TIMING: 5078000 CPU: 13312, 0.00257792/step Wall: 13312, 0.00257792/step, 3.52459 hours remaining, 204.683594 MB of memory in use. ENERGY: 5078000 617.3167 1842.7101 1825.1634 106.2296 -212957.7947 18194.4419 0.0000 0.0000 34759.2005 -155612.7324 300.9131 -190371.9329 -155522.0851 298.6454 74.3880 108.6102 561811.2887 4.4609 4.4978 PRESSURE: 5079000 -106.752 -72.4289 41.9739 -72.4304 186.919 -48.2198 41.9742 -48.2177 -57.8049 GPRESSURE: 5079000 -115.79 -63.3773 -77.6608 -89.2085 246.01 -63.4335 45.346 32.5408 -3.51187 PRESSAVG: 5079000 -14.1707 -0.20249 -5.46453 -0.202481 12.7072 9.56983 -5.46453 9.56982 20.0857 GPRESSAVG: 5079000 -14.3107 -0.508726 -5.6588 -0.115355 12.8146 9.1963 -5.0123 9.67402 20.3023 TIMING: 5079000 CPU: 13314.6, 0.00257899/step Wall: 13314.6, 0.00257899/step, 3.52534 hours remaining, 204.683594 MB of memory in use. ENERGY: 5079000 635.4454 1871.4539 1838.2189 114.6824 -212870.5013 18189.3990 0.0000 0.0000 34571.4580 -155649.8437 299.2878 -190221.3017 -155557.5181 299.3435 7.4542 42.2360 563395.0153 6.2074 6.2687 PRESSURE: 5080000 36.5976 -160.59 -109.322 -160.589 -97.4581 41.266 -109.322 41.2648 -106.564 GPRESSURE: 5080000 37.3184 -215.69 -162.912 -166.888 -72.3572 116.822 -80.342 22.043 -44.1013 PRESSAVG: 5080000 -11.8071 -4.30468 -30.6758 -4.30469 24.3674 24.217 -30.6758 24.2171 -5.23356 GPRESSAVG: 5080000 -11.8516 -4.45706 -30.5479 -4.07579 24.4881 24.7647 -30.9112 23.8096 -5.20278 TIMING: 5080000 CPU: 13317.2, 0.00258376/step Wall: 13317.2, 0.00258376/step, 3.53114 hours remaining, 204.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5080000 623.1299 1815.2210 1814.3299 116.8381 -212944.1283 18215.3621 0.0000 0.0000 34736.1934 -155623.0539 300.7139 -190359.2473 -155528.8138 299.6648 -55.8081 -26.3800 562732.7688 2.4423 2.4779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5080000 WRITING COORDINATES TO RESTART FILE AT STEP 5080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13321.2 LDB: ============== END OF LOAD BALANCING =============== 13321.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13321.2 LDB: ============= START OF LOAD BALANCING ============== 13321.5 LDB: Largest compute 5786 load 0.026695 is 22.3% of average load 0.119663 LDB: Average compute 0.001370 is 1.1% of average load 0.119663 LDB: TIME 13321.5 LOAD: AVG 0.119663 MAX 0.176535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.734 MB LDB: TIME 13321.5 LOAD: AVG 0.119663 MAX 0.176535 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.938 MB LDB: TIME 13321.5 LOAD: AVG 0.119663 MAX 0.176535 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.938 MB LDB: ============== END OF LOAD BALANCING =============== 13321.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13321.5 PRESSURE: 5081000 76.2399 -156.612 65.6619 -156.612 -173.482 125.507 65.6629 125.508 -210.015 GPRESSURE: 5081000 56.4994 -145.981 53.9441 -134.562 -151.027 94.551 -25.7501 145.205 -119.907 PRESSAVG: 5081000 -4.15121 14.7368 15.2701 14.7368 7.48827 16.2074 15.2701 16.2075 -21.801 GPRESSAVG: 5081000 -4.04144 14.8778 15.6471 15.0256 7.50555 16.1228 14.6278 16.1239 -21.6423 TIMING: 5081000 CPU: 13319.8, 0.00261811/step Wall: 13319.8, 0.00261811/step, 3.57736 hours remaining, 206.832031 MB of memory in use. ENERGY: 5081000 625.0363 1922.6977 1832.9260 126.0759 -212917.0791 18046.1308 0.0000 0.0000 34630.5902 -155733.6223 299.7997 -190364.2125 -155632.0746 299.6478 -102.4191 -71.4781 562703.8243 -6.1546 -6.0594 PRESSURE: 5082000 -128.431 -80.2054 -36.6362 -80.2051 -358.88 49.8879 -36.6357 49.8889 -100.869 GPRESSURE: 5082000 -142.039 -164.385 26.6768 -111.674 -242.646 38.2155 -13.2756 188.342 -101.48 PRESSAVG: 5082000 -4.43336 -16.2173 4.60165 -16.2173 -1.1226 2.10216 4.60166 2.10218 16.8271 GPRESSAVG: 5082000 -4.44783 -16.2557 4.60307 -16.8652 -0.819868 1.5345 5.04349 2.59762 16.8393 TIMING: 5082000 CPU: 13322.4, 0.00258574/step Wall: 13322.4, 0.00258574/step, 3.5324 hours remaining, 206.832031 MB of memory in use. ENERGY: 5082000 628.7914 1894.8104 1828.6248 103.1603 -212899.5401 17959.1264 0.0000 0.0000 34500.6940 -155984.3329 298.6752 -190485.0268 -155887.8202 298.8625 -196.0599 -162.0548 563694.4085 3.7570 3.8572 PRESSURE: 5083000 -74.1675 -36.2138 58.4302 -36.2141 -0.733317 76.8997 58.431 76.9 15.1513 GPRESSURE: 5083000 -34.361 -16.3553 35.9167 -30.72 4.02374 35.9086 117.2 56.6949 70.1594 PRESSAVG: 5083000 5.77553 -22.8939 35.5887 -22.8938 -15.1144 15.6626 35.5886 15.6626 19.2466 GPRESSAVG: 5083000 6.10824 -22.8562 35.2649 -22.5713 -15.2888 15.5809 35.7299 15.8709 19.229 TIMING: 5083000 CPU: 13325, 0.00258374/step Wall: 13325, 0.00258374/step, 3.52896 hours remaining, 206.832031 MB of memory in use. ENERGY: 5083000 663.8689 1984.9434 1834.5372 110.7974 -213487.6628 18391.2866 0.0000 0.0000 34256.1523 -156246.0770 296.5581 -190502.2293 -156152.0002 298.4256 -19.9165 13.2740 561794.0136 3.3026 3.3495 PRESSURE: 5084000 -170.929 -48.3264 -95.628 -48.3271 37.1332 76.6723 -95.6277 76.6733 -80.8882 GPRESSURE: 5084000 -85.5609 -120.518 7.66289 -17.5653 35.4573 -22.7318 -113.479 58.7522 -47.1662 PRESSAVG: 5084000 -9.71321 -1.94318 4.19876 -1.94318 -19.3741 -0.74301 4.19877 -0.743022 21.0715 GPRESSAVG: 5084000 -9.65911 -1.82654 4.27648 -1.78383 -19.089 -0.204861 3.6869 -0.67459 20.9751 TIMING: 5084000 CPU: 13327.6, 0.00258567/step Wall: 13327.6, 0.00258567/step, 3.53088 hours remaining, 207.035156 MB of memory in use. ENERGY: 5084000 644.1074 1862.3036 1826.1227 103.5195 -212745.9372 17930.1827 0.0000 0.0000 34507.0926 -155872.6087 298.7306 -190379.7012 -155775.2751 298.0936 -71.5614 -32.4233 562591.5925 -2.6719 -2.5910 LDB: ============= START OF LOAD BALANCING ============== 13331.6 LDB: ============== END OF LOAD BALANCING =============== 13331.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13331.6 LDB: ============= START OF LOAD BALANCING ============== 13331.8 LDB: Largest compute 5786 load 0.027806 is 23.2% of average load 0.119659 LDB: Average compute 0.001367 is 1.1% of average load 0.119659 LDB: TIME 13331.8 LOAD: AVG 0.119659 MAX 0.174275 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.551 MB LDB: TIME 13331.8 LOAD: AVG 0.119659 MAX 0.174275 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: TIME 13331.8 LOAD: AVG 0.119659 MAX 0.174275 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: ============== END OF LOAD BALANCING =============== 13331.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 13331.8 Info: useSync: 0 useProxySync: 0 PRESSURE: 5085000 46.4204 -45.4658 44.2589 -45.4664 -173.48 -79.3741 44.2596 -79.373 -119.21 GPRESSURE: 5085000 51.3085 -43.5088 5.67414 -110.337 -123.964 -27.6702 -35.3646 -69.9513 -72.9224 PRESSAVG: 5085000 -29.8632 4.03255 2.63565 4.03261 1.44453 8.39862 2.63565 8.39862 23.4925 GPRESSAVG: 5085000 -29.938 3.81534 2.79366 3.9755 1.55953 8.5287 3.03798 8.22165 23.4936 TIMING: 5085000 CPU: 13330.1, 0.00259408/step Wall: 13330.1, 0.00259408/step, 3.54164 hours remaining, 205.480469 MB of memory in use. ENERGY: 5085000 628.2940 1896.7628 1814.5764 118.4880 -212877.7604 17980.9282 0.0000 0.0000 34492.0337 -155946.6773 298.6002 -190438.7110 -155847.4218 298.3563 -82.0900 -48.5261 560464.2719 -1.6421 -1.6283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5085000 WRITING COORDINATES TO RESTART FILE AT STEP 5085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5086000 -55.3185 -95.2327 -37.7735 -95.2319 -125.086 91.5709 -37.7734 91.5715 -134.772 GPRESSURE: 5086000 1.04671 -88.1352 -31.1585 -55.5938 -102.954 111.52 16.0652 84.9242 -130.886 PRESSAVG: 5086000 -3.7291 -14.6754 -21.5273 -14.6755 -9.98332 -5.62629 -21.5274 -5.62628 20.992 GPRESSAVG: 5086000 -3.73063 -14.5444 -21.2513 -14.9233 -9.96601 -6.09852 -21.7956 -5.36197 21.117 TIMING: 5086000 CPU: 13332.7, 0.00260363/step Wall: 13332.7, 0.00260363/step, 3.55396 hours remaining, 205.480469 MB of memory in use. ENERGY: 5086000 625.9727 1908.1403 1830.2093 106.8165 -212607.5598 17975.1582 0.0000 0.0000 34418.5439 -155742.7189 297.9640 -190161.2629 -155645.0977 299.1036 -105.0590 -77.5978 563126.7445 2.4265 2.4735 PRESSURE: 5087000 48.0629 -35.7449 -70.4731 -35.7455 151.562 -93.3041 -70.4736 -93.3038 -8.27492 GPRESSURE: 5087000 124.999 -76.6337 -5.06029 -77.7484 206.237 -25.9682 -65.0121 -157.108 -28.7821 PRESSAVG: 5087000 -37.0588 26.9193 17.8783 26.9192 51.275 -19.102 17.8783 -19.102 -11.7718 GPRESSAVG: 5087000 -37.1229 26.5052 17.6796 26.9917 51.339 -19.28 17.9699 -18.98 -11.6913 TIMING: 5087000 CPU: 13335.3, 0.00259046/step Wall: 13335.3, 0.00259046/step, 3.53526 hours remaining, 205.480469 MB of memory in use. ENERGY: 5087000 653.8330 1873.2141 1821.3634 115.1221 -212954.5388 18474.6288 0.0000 0.0000 34483.9748 -155532.4027 298.5304 -190016.3775 -155440.3709 299.5643 63.7832 100.8179 563560.6230 0.8148 0.8416 PRESSURE: 5088000 -88.2302 -20.8117 153.434 -20.8106 -3.46582 -130.692 153.434 -130.691 40.3879 GPRESSURE: 5088000 -40.3419 -116.279 73.5856 -3.32882 10.2155 -105.238 227.85 -99.0016 88.0998 PRESSAVG: 5088000 46.3607 13.5568 2.18944 13.5568 -26.2789 9.06297 2.18945 9.06298 -10.9581 GPRESSAVG: 5088000 46.4505 13.7033 2.67413 13.8262 -26.342 9.13962 2.18375 8.76271 -10.7169 TIMING: 5088000 CPU: 13337.9, 0.00259302/step Wall: 13337.9, 0.00259302/step, 3.53803 hours remaining, 205.480469 MB of memory in use. ENERGY: 5088000 612.8000 1890.1766 1819.9601 108.4828 -212888.5308 18099.6682 0.0000 0.0000 34394.1303 -155963.3129 297.7526 -190357.4432 -155865.9067 298.8657 -17.1027 19.3245 562564.3631 3.0412 3.1305 LDB: ============= START OF LOAD BALANCING ============== 13342 LDB: ============== END OF LOAD BALANCING =============== 13342 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13342 LDB: ============= START OF LOAD BALANCING ============== 13342.2 LDB: Largest compute 5786 load 0.027789 is 23.2% of average load 0.119646 LDB: Average compute 0.001368 is 1.1% of average load 0.119646 LDB: TIME 13342.2 LOAD: AVG 0.119646 MAX 0.178777 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.277 MB LDB: TIME 13342.2 LOAD: AVG 0.119646 MAX 0.178777 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.391 MB LDB: TIME 13342.2 LOAD: AVG 0.119646 MAX 0.178777 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.391 MB LDB: ============== END OF LOAD BALANCING =============== 13342.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13342.2 PRESSURE: 5089000 -19.0682 -114.273 80.2604 -114.273 -116.782 -128.425 80.2589 -128.425 9.97836 GPRESSURE: 5089000 -7.79191 -117.478 65.733 -58.604 -69.5296 -101.182 32.5317 -83.5437 45.0715 PRESSAVG: 5089000 17.5051 -11.5881 14.469 -11.5881 -5.37113 -0.575214 14.469 -0.575247 -5.68244 GPRESSAVG: 5089000 17.4809 -11.2497 14.2084 -11.9694 -5.24749 -0.626789 14.6093 -0.0441902 -5.601 TIMING: 5089000 CPU: 13340.5, 0.0025974/step Wall: 13340.5, 0.0025974/step, 3.54328 hours remaining, 206.535156 MB of memory in use. ENERGY: 5089000 625.0650 1942.8204 1820.0936 109.0226 -212518.7314 18056.1043 0.0000 0.0000 34638.3388 -155327.2867 299.8668 -189965.6256 -155233.4793 299.6429 -41.9572 -10.7500 561779.2478 2.1505 2.2108 PRESSURE: 5090000 -212.566 -4.91829 -35.5288 -4.91702 81.0463 64.4652 -35.529 64.466 -71.7111 GPRESSURE: 5090000 -183.138 11.623 -30.0361 -55.2024 129.843 68.335 -87.4056 15.5267 -44.1199 PRESSAVG: 5090000 -17.4231 -6.01071 30.8402 -6.01068 -0.218912 -16.6251 30.8402 -16.625 -3.15378 GPRESSAVG: 5090000 -17.5931 -6.28751 30.586 -5.33793 -0.0167208 -16.991 30.6487 -16.7579 -3.2134 TIMING: 5090000 CPU: 13343.1, 0.0025809/step Wall: 13343.1, 0.0025809/step, 3.52007 hours remaining, 206.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5090000 636.0590 1961.0391 1854.7901 113.8257 -212635.4479 18148.9606 0.0000 0.0000 34561.5834 -155359.1900 299.2023 -189920.7734 -155265.8441 299.7438 -67.7436 -32.4715 564909.9735 -6.9319 -6.9411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5090000 WRITING COORDINATES TO RESTART FILE AT STEP 5090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5091000 -87.2721 -126.098 0.741888 -126.097 7.14389 -152.439 0.742328 -152.439 -127.274 GPRESSURE: 5091000 32.5206 -149.085 38.7671 -85.3539 -3.61216 -158.02 -118.785 -125.755 -133.447 PRESSAVG: 5091000 18.4136 -15.3894 -23.5237 -15.3895 32.727 11.7594 -23.5237 11.7594 -68.9391 GPRESSAVG: 5091000 18.945 -15.1727 -23.574 -15.9344 32.6742 11.8053 -23.6668 12.0236 -69.0538 TIMING: 5091000 CPU: 13345.8, 0.00267849/step Wall: 13345.8, 0.00267849/step, 3.65242 hours remaining, 206.546875 MB of memory in use. ENERGY: 5091000 710.6108 1858.3358 1834.6526 107.5874 -212697.5038 18075.0820 0.0000 0.0000 34932.7775 -155178.4577 302.4157 -190111.2352 -155088.8811 300.5362 -69.1340 -34.8463 563549.0377 -5.9328 -5.8116 PRESSURE: 5092000 317.397 69.6317 -5.31567 69.6321 269.806 -58.1139 -5.31577 -58.1133 31.6387 GPRESSURE: 5092000 308.586 26.0558 13.405 89.0849 296.973 -31.1617 -29.6463 63.858 124.762 PRESSAVG: 5092000 -6.73713 5.89707 -30.6213 5.89705 24.0119 52.2 -30.6213 52.2 -36.1553 GPRESSAVG: 5092000 -7.0327 5.517 -30.4377 6.27838 23.9297 52.8149 -30.7456 51.9112 -35.677 TIMING: 5092000 CPU: 13348.4, 0.00257864/step Wall: 13348.4, 0.00257864/step, 3.51555 hours remaining, 206.546875 MB of memory in use. ENERGY: 5092000 643.8499 1935.9413 1837.5626 112.4977 -213062.1812 18518.2365 0.0000 0.0000 34677.0169 -155337.0762 300.2016 -190014.0931 -155247.9086 300.2805 206.2808 243.4404 560475.0692 -6.2935 -6.2600 LDB: ============= START OF LOAD BALANCING ============== 13352.4 LDB: ============== END OF LOAD BALANCING =============== 13352.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13352.4 LDB: ============= START OF LOAD BALANCING ============== 13352.7 LDB: Largest compute 5786 load 0.027960 is 23.4% of average load 0.119613 LDB: Average compute 0.001365 is 1.1% of average load 0.119613 LDB: TIME 13352.7 LOAD: AVG 0.119613 MAX 0.176947 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.09 MB LDB: TIME 13352.7 LOAD: AVG 0.119613 MAX 0.176947 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.109 MB LDB: TIME 13352.7 LOAD: AVG 0.119613 MAX 0.176947 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13352.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13352.7 PRESSURE: 5093000 -82.079 -72.7257 -14.3931 -72.7252 -52.6683 95.1662 -14.3929 95.1654 -117.468 GPRESSURE: 5093000 -52.7332 -53.6758 17.8956 -82.3644 -26.8202 141.892 -37.6331 187.824 -88.2493 PRESSAVG: 5093000 -2.46214 -13.7605 16.2411 -13.7605 22.5428 -6.71792 16.2411 -6.7179 -14.6484 GPRESSAVG: 5093000 -2.61468 -13.6514 16.0599 -13.6973 22.7845 -7.09165 16.1513 -6.76932 -14.7576 TIMING: 5093000 CPU: 13351, 0.00259453/step Wall: 13351, 0.00259453/step, 3.53648 hours remaining, 205.378906 MB of memory in use. ENERGY: 5093000 640.1161 1925.4061 1847.7114 111.9941 -212436.7888 17873.1313 0.0000 0.0000 34592.7270 -155445.7029 299.4719 -190038.4299 -155336.6904 300.0130 -84.0717 -55.9342 562154.1441 1.8107 1.8041 PRESSURE: 5094000 -219.954 -101.479 155.944 -101.48 92.8446 -25.7041 155.944 -25.7021 -115.906 GPRESSURE: 5094000 -163.698 -125.716 204.36 -121.59 86.1107 -2.93347 108.209 -65.1458 -77.0881 PRESSAVG: 5094000 17.3369 -7.99634 -4.00656 -7.99635 -3.90989 8.17079 -4.00657 8.17076 -6.04874 GPRESSAVG: 5094000 17.3977 -7.58108 -4.18852 -8.41592 -3.89921 7.90214 -3.76079 8.54119 -6.19669 TIMING: 5094000 CPU: 13353.5, 0.00258216/step Wall: 13353.5, 0.00258216/step, 3.51891 hours remaining, 205.378906 MB of memory in use. ENERGY: 5094000 633.3975 1872.2604 1837.3479 108.2197 -213250.9904 18323.5162 0.0000 0.0000 34616.1937 -155860.0551 299.6750 -190476.2488 -155763.8946 299.0802 -81.0052 -51.5586 563369.4454 2.4594 2.4339 PRESSURE: 5095000 -274.746 -89.8728 77.0826 -89.8727 -437.35 -17.7557 77.0824 -17.7572 63.5941 GPRESSURE: 5095000 -251.007 -59.6444 43.5155 -42.7003 -418.681 36.007 57.0223 -46.2041 117.479 PRESSAVG: 5095000 -9.42501 1.48179 -9.98842 1.48182 -2.77896 -17.0103 -9.9884 -17.0103 -12.9211 GPRESSAVG: 5095000 -9.69646 0.356523 -9.90906 2.11784 -2.99468 -16.885 -10.4656 -17.4168 -12.6839 TIMING: 5095000 CPU: 13356.1, 0.00258952/step Wall: 13356.1, 0.00258952/step, 3.52821 hours remaining, 205.378906 MB of memory in use. ENERGY: 5095000 665.3040 1881.1930 1845.6371 112.0726 -212658.6547 17705.2804 0.0000 0.0000 34707.4675 -155741.7000 300.4652 -190449.1675 -155646.8061 298.6058 -216.1673 -184.0695 562226.5020 -8.3750 -8.4583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5095000 WRITING COORDINATES TO RESTART FILE AT STEP 5095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5096000 -147.86 -89.1823 -18.8606 -89.181 7.38386 -44.0191 -18.8614 -44.0195 170.959 GPRESSURE: 5096000 -95.943 -71.8283 -21.6164 -150.106 35.0852 -29.2401 70.4994 -75.4245 200.075 PRESSAVG: 5096000 -12.5108 -18.04 -10.8369 -18.04 5.2197 10.5304 -10.8369 10.5304 6.94561 GPRESSAVG: 5096000 -12.549 -17.1746 -10.9278 -18.8348 5.4338 10.744 -10.6378 10.5433 6.70873 TIMING: 5096000 CPU: 13358.7, 0.00259797/step Wall: 13358.7, 0.00259797/step, 3.53901 hours remaining, 205.378906 MB of memory in use. ENERGY: 5096000 607.2937 1892.4760 1847.2773 114.6000 -212964.6882 18261.7045 0.0000 0.0000 34545.3275 -155696.0093 299.0616 -190241.3368 -155600.2407 299.1103 10.1610 46.4057 563398.9470 -0.1152 -0.1355 LDB: ============= START OF LOAD BALANCING ============== 13362.8 LDB: ============== END OF LOAD BALANCING =============== 13362.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13362.8 LDB: ============= START OF LOAD BALANCING ============== 13363 LDB: Largest compute 5786 load 0.028358 is 23.7% of average load 0.119694 LDB: Average compute 0.001360 is 1.1% of average load 0.119694 LDB: TIME 13363 LOAD: AVG 0.119694 MAX 0.177032 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.219 MB LDB: TIME 13363 LOAD: AVG 0.119694 MAX 0.177032 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.289 MB LDB: TIME 13363 LOAD: AVG 0.119694 MAX 0.177032 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.289 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13363 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13363 PRESSURE: 5097000 -80.1298 64.6709 -120.257 64.6716 -30.2412 5.68799 -120.257 5.68786 -47.2231 GPRESSURE: 5097000 -10.382 47.2914 -216.714 82.3839 2.9157 46.4392 -78.179 55.3155 -44.7853 PRESSAVG: 5097000 -21.3916 -9.80569 3.55503 -9.80568 -23.41 2.00384 3.55503 2.00386 44.6336 GPRESSAVG: 5097000 -21.4101 -9.76212 3.37497 -9.72822 -23.4841 2.21998 4.18531 1.91828 44.6737 TIMING: 5097000 CPU: 13361.3, 0.00260492/step Wall: 13361.3, 0.00260492/step, 3.54775 hours remaining, 206.628906 MB of memory in use. ENERGY: 5097000 630.6409 1894.8950 1809.4072 100.1597 -212868.0680 18294.2397 0.0000 0.0000 34505.7348 -155632.9907 298.7188 -190138.7256 -155525.6871 299.7005 -52.5313 -17.4172 562652.2657 -0.0560 -0.0735 PRESSURE: 5098000 -195.373 12.4747 -58.1437 12.4747 158.039 -157.163 -58.143 -157.163 188.263 GPRESSURE: 5098000 -200.843 25.671 0.77166 43.103 230.896 -94.9596 -157.889 -175.24 224.2 PRESSAVG: 5098000 -11.2962 -8.66482 -33.1402 -8.66481 13.0267 6.32838 -33.1402 6.32841 0.692729 GPRESSAVG: 5098000 -11.3586 -8.48557 -32.8108 -8.37958 13.3165 6.38737 -33.4398 5.89834 0.399644 TIMING: 5098000 CPU: 13363.9, 0.00258729/step Wall: 13363.9, 0.00258729/step, 3.52303 hours remaining, 206.699219 MB of memory in use. ENERGY: 5098000 659.2579 1872.8936 1862.1252 99.8994 -213297.5960 18370.5019 0.0000 0.0000 34697.4290 -155735.4890 300.3783 -190432.9180 -155648.2753 299.3234 50.3097 84.7509 562605.6034 0.8077 0.7858 PRESSURE: 5099000 72.9991 -32.5901 99.1298 -32.5908 158.599 -110.621 99.1299 -110.621 -14.9893 GPRESSURE: 5099000 106.099 -94.3045 91.378 -18.6058 200.91 -94.1804 80.2201 -92.5666 9.66635 PRESSAVG: 5099000 2.53168 15.1217 -0.0772458 15.1217 11.7181 -15.6448 -0.0772687 -15.6448 -5.91802 GPRESSAVG: 5099000 2.62167 14.8498 0.158429 14.9798 11.3117 -15.1946 -0.0801435 -15.73 -5.51145 TIMING: 5099000 CPU: 13366.5, 0.00257921/step Wall: 13366.5, 0.00257921/step, 3.51131 hours remaining, 206.699219 MB of memory in use. ENERGY: 5099000 630.8114 1905.5299 1811.4938 105.6133 -212402.1218 18096.6284 0.0000 0.0000 34743.5409 -155108.5041 300.7775 -189852.0450 -155015.1500 299.7485 72.2028 105.5584 562401.6919 2.7773 2.8073 PRESSURE: 5100000 209.982 231.979 -32.6763 231.979 38.0659 -2.7889 -32.6768 -2.789 -54.709 GPRESSURE: 5100000 186.895 189.205 -104.099 243.751 111.933 -87.4068 -59.2011 -13.5985 -8.66255 PRESSAVG: 5100000 34.3261 -34.0148 -18.1431 -34.0148 -35.3088 -24.1328 -18.1431 -24.1328 3.19444 GPRESSAVG: 5100000 34.3168 -34.1051 -18.4451 -33.7695 -34.9859 -24.8649 -18.176 -23.8097 3.15461 TIMING: 5100000 CPU: 13369.1, 0.00259425/step Wall: 13369.1, 0.00259425/step, 3.53106 hours remaining, 206.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5100000 607.9319 1913.2664 1830.8855 97.2037 -212661.6704 18240.0281 0.0000 0.0000 34609.1749 -155363.1799 299.6143 -189972.3548 -155266.6233 300.7630 64.4462 96.7219 562326.4373 0.7372 0.8285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5100000 WRITING COORDINATES TO RESTART FILE AT STEP 5100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13373.1 LDB: ============== END OF LOAD BALANCING =============== 13373.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13373.1 LDB: ============= START OF LOAD BALANCING ============== 13373.4 LDB: Largest compute 5786 load 0.026557 is 22.2% of average load 0.119720 LDB: Average compute 0.001359 is 1.1% of average load 0.119720 LDB: TIME 13373.4 LOAD: AVG 0.11972 MAX 0.177432 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.816 MB LDB: TIME 13373.4 LOAD: AVG 0.11972 MAX 0.177432 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.82 MB LDB: TIME 13373.4 LOAD: AVG 0.11972 MAX 0.177432 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.82 MB LDB: ============== END OF LOAD BALANCING =============== 13373.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13373.4 PRESSURE: 5101000 10.8237 -8.54652 -98.9794 -8.54675 30.9451 -12.1173 -98.98 -12.1176 -119.656 GPRESSURE: 5101000 -1.59364 -39.9133 -107.079 37.1785 54.0722 -25.1567 -53.0524 -34.0967 -31.3761 PRESSAVG: 5101000 8.16318 -4.84173 -5.56013 -4.84171 7.27273 14.9017 -5.56012 14.9017 -1.92766 GPRESSAVG: 5101000 8.25104 -5.13779 -5.24478 -4.96682 7.37642 14.9745 -5.4262 15.2722 -1.89887 TIMING: 5101000 CPU: 13371.7, 0.00262479/step Wall: 13371.7, 0.00262479/step, 3.5719 hours remaining, 206.218750 MB of memory in use. ENERGY: 5101000 614.4092 1920.8455 1821.7822 106.6144 -213345.0398 18385.7869 0.0000 0.0000 34745.4414 -155750.1602 300.7940 -190495.6016 -155657.8871 299.9983 -25.9625 7.0342 563044.8165 4.5028 4.5762 PRESSURE: 5102000 28.8398 -106.789 -74.5423 -106.788 114.146 -0.467018 -74.5427 -0.466763 -144.815 GPRESSURE: 5102000 67.9558 -94.1176 -147.61 -112.502 140.583 4.43006 -39.7316 65.2588 -111.53 PRESSAVG: 5102000 11.5917 10.6296 -17.2993 10.6296 6.35921 22.4718 -17.2993 22.4718 -14.3122 GPRESSAVG: 5102000 11.5478 10.7597 -17.8771 10.7502 6.25977 22.551 -17.258 22.1153 -14.2647 TIMING: 5102000 CPU: 13374.3, 0.00258919/step Wall: 13374.3, 0.00258919/step, 3.52274 hours remaining, 206.421875 MB of memory in use. ENERGY: 5102000 602.6422 1882.6862 1828.8882 99.7381 -213261.3336 18351.5873 0.0000 0.0000 34537.2740 -155958.5176 298.9918 -190495.7915 -155866.1182 299.3294 -0.6097 32.3362 562190.5139 1.2129 1.1810 PRESSURE: 5103000 36.0051 86.9283 -68.5284 86.929 2.68006 -102.758 -68.5296 -102.757 -21.1339 GPRESSURE: 5103000 87.783 39.5127 6.93194 88.2015 -0.595066 -78.408 -73.4804 -96.469 31.5292 PRESSAVG: 5103000 -32.6025 17.3262 42.4817 17.3262 -4.95252 -5.86305 42.4817 -5.86307 37.0069 GPRESSAVG: 5103000 -32.7907 17.2043 42.9368 17.1991 -4.61925 -5.82063 42.2598 -5.64435 36.9656 TIMING: 5103000 CPU: 13376.9, 0.0025884/step Wall: 13376.9, 0.0025884/step, 3.52094 hours remaining, 206.421875 MB of memory in use. ENERGY: 5103000 641.5227 1827.8177 1831.8379 114.3503 -212616.1538 18183.0571 0.0000 0.0000 34768.8423 -155248.7259 300.9965 -190017.5682 -155147.7085 299.2813 5.8504 39.5724 563985.1702 -0.1827 -0.1481 PRESSURE: 5104000 288.712 -107.445 96.523 -107.446 85.6996 96.7903 96.5242 96.79 221.865 GPRESSURE: 5104000 258.058 -96.8433 6.1995 -126.71 188.854 65.5116 145.283 52.8152 242.257 PRESSAVG: 5104000 38.7828 13.1422 16.3914 13.1422 -28.9534 -18.7438 16.3915 -18.7438 -15.6066 GPRESSAVG: 5104000 38.8909 13.1692 16.2727 13.359 -28.8695 -18.4549 16.8952 -19.4202 -15.7218 TIMING: 5104000 CPU: 13379.5, 0.00258473/step Wall: 13379.5, 0.00258473/step, 3.51524 hours remaining, 206.421875 MB of memory in use. ENERGY: 5104000 612.2360 1857.5141 1840.0344 113.6655 -212563.5447 18337.4184 0.0000 0.0000 34698.2570 -155104.4193 300.3855 -189802.6762 -155007.6805 300.7162 198.7588 229.7231 563123.4215 -1.9257 -1.9001 LDB: ============= START OF LOAD BALANCING ============== 13383.5 LDB: ============== END OF LOAD BALANCING =============== 13383.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13383.5 LDB: ============= START OF LOAD BALANCING ============== 13383.8 LDB: Largest compute 5786 load 0.026404 is 22.1% of average load 0.119704 LDB: Average compute 0.001362 is 1.1% of average load 0.119704 LDB: TIME 13383.8 LOAD: AVG 0.119704 MAX 0.177753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.195 MB LDB: TIME 13383.8 LOAD: AVG 0.119704 MAX 0.177753 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.328 MB LDB: TIME 13383.8 LOAD: AVG 0.119704 MAX 0.177753 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.328 MB LDB: ============== END OF LOAD BALANCING =============== 13383.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13383.8 PRESSURE: 5105000 -168.994 -101.615 129.642 -101.614 -231.408 -25.5114 129.643 -25.5111 -186.229 GPRESSURE: 5105000 -92.5992 -60.6399 119.982 -74.5404 -226.866 -6.8295 85.5337 -90.5543 -183.182 PRESSAVG: 5105000 -9.58654 -17.2397 -9.10818 -17.2397 -5.2966 13.1506 -9.10819 13.1506 4.96331 GPRESSAVG: 5105000 -9.40086 -17.4293 -9.16933 -17.8248 -5.34442 12.8145 -9.02661 13.6298 4.74644 TIMING: 5105000 CPU: 13382.1, 0.00260096/step Wall: 13382.1, 0.00260096/step, 3.53658 hours remaining, 205.804688 MB of memory in use. ENERGY: 5105000 691.9218 1934.4388 1797.1208 107.6480 -212464.0278 18032.5707 0.0000 0.0000 34628.3393 -155271.9884 299.7802 -189900.3276 -155172.0483 300.7575 -195.5435 -167.5492 565192.3627 -3.3066 -3.3329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5105000 WRITING COORDINATES TO RESTART FILE AT STEP 5105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5106000 -233.85 79.8912 150.41 79.8918 166.57 -19.3229 150.409 -19.3218 -29.4371 GPRESSURE: 5106000 -176.509 75.1976 162.806 135.5 165.491 -45.9993 146.19 41.6776 10.5904 PRESSAVG: 5106000 -32.0373 7.76269 6.12987 7.76271 20.4023 -0.847423 6.12986 -0.847417 16.3122 GPRESSAVG: 5106000 -32.0729 8.22394 6.21258 7.8821 20.3676 -0.863683 5.51694 -0.871688 16.3365 TIMING: 5106000 CPU: 13384.8, 0.00266456/step Wall: 13384.8, 0.00266456/step, 3.62232 hours remaining, 205.804688 MB of memory in use. ENERGY: 5106000 632.4389 1876.1970 1787.8411 108.8437 -212622.0583 18254.9785 0.0000 0.0000 34631.7555 -155330.0034 299.8098 -189961.7590 -155227.8245 300.4225 -32.2391 -0.1426 563800.9796 1.5591 1.5438 PRESSURE: 5107000 -389.237 66.0706 175.343 66.0714 -143.022 -165.678 175.344 -165.676 -81.7581 GPRESSURE: 5107000 -362.67 47.3865 171.557 21.4855 -132.359 -180.86 131.718 -210.808 -20.5137 PRESSAVG: 5107000 -43.9832 -0.710413 3.95533 -0.710384 49.1872 -21.3605 3.95534 -21.3606 -14.9029 GPRESSAVG: 5107000 -43.7052 -0.758623 3.91074 -0.68624 49.1086 -21.1817 4.43822 -21.8332 -15.0609 TIMING: 5107000 CPU: 13387.3, 0.00258533/step Wall: 13387.3, 0.00258533/step, 3.51389 hours remaining, 205.804688 MB of memory in use. ENERGY: 5107000 656.4713 1843.9268 1810.6525 98.6386 -212416.7088 18005.1771 0.0000 0.0000 34437.3773 -155564.4652 298.1270 -190001.8425 -155464.4497 300.0432 -204.6721 -171.8474 563949.9089 -3.2329 -3.2192 PRESSURE: 5108000 181.866 135.326 -72.4291 135.327 -5.59785 38.6174 -72.4309 38.6184 39.4819 GPRESSURE: 5108000 217.938 81.6386 -50.77 171.201 28.3426 95.9284 -71.0417 0.567442 74.0191 PRESSAVG: 5108000 -15.5984 -1.10067 31.0592 -1.10067 31.2701 9.58706 31.0592 9.58705 -23.4483 GPRESSAVG: 5108000 -15.8501 -1.39707 31.2131 -0.555242 31.0814 9.40753 31.0391 9.96321 -22.9141 TIMING: 5108000 CPU: 13389.9, 0.00258715/step Wall: 13389.9, 0.00258715/step, 3.51565 hours remaining, 205.804688 MB of memory in use. ENERGY: 5108000 640.9323 1892.2570 1852.2479 102.3018 -212455.3131 18098.9046 0.0000 0.0000 34340.7013 -155527.9682 297.2901 -189868.6695 -155438.6623 300.0424 71.9167 106.7667 561569.9166 -2.5922 -2.5609 LDB: ============= START OF LOAD BALANCING ============== 13393.9 LDB: ============== END OF LOAD BALANCING =============== 13393.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13393.9 LDB: ============= START OF LOAD BALANCING ============== 13394.2 LDB: Largest compute 5786 load 0.025573 is 21.4% of average load 0.119733 LDB: Average compute 0.001358 is 1.1% of average load 0.119733 LDB: TIME 13394.2 LOAD: AVG 0.119733 MAX 0.175909 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.32 MB LDB: TIME 13394.2 LOAD: AVG 0.119733 MAX 0.175909 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.52 MB LDB: TIME 13394.2 LOAD: AVG 0.119733 MAX 0.175909 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.52 MB LDB: ============== END OF LOAD BALANCING =============== 13394.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13394.2 PRESSURE: 5109000 241.821 15.8054 -160.143 15.8052 -38.1468 21.2577 -160.143 21.2577 -150.354 GPRESSURE: 5109000 295.463 36.4714 -146.943 -4.56696 22.3196 10.856 -172.175 2.7448 -182.786 PRESSAVG: 5109000 -13.2231 12.6475 -9.56334 12.6475 21.5302 -18.123 -9.56335 -18.123 -3.00081 GPRESSAVG: 5109000 -13.0117 12.5561 -9.44288 12.3831 21.3786 -17.795 -9.20458 -18.4392 -2.96693 TIMING: 5109000 CPU: 13392.5, 0.00259269/step Wall: 13392.5, 0.00259269/step, 3.52246 hours remaining, 206.019531 MB of memory in use. ENERGY: 5109000 643.7955 1876.4800 1834.6840 124.0232 -213181.2429 18361.4135 0.0000 0.0000 34606.4721 -155734.3747 299.5909 -190340.8468 -155639.7780 299.1037 17.7732 44.9988 562229.4058 1.7688 1.8000 PRESSURE: 5110000 122.355 -0.409416 5.65419 -0.410245 -100.34 -6.40096 5.65314 -6.4008 -39.7711 GPRESSURE: 5110000 157.291 -50.3292 -11.6068 59.2778 -100.156 14.2002 -27.4982 -11.1983 30.3821 PRESSAVG: 5110000 6.80484 10.4147 -7.26372 10.4147 24.8671 0.180267 -7.26372 0.180212 -39.4448 GPRESSAVG: 5110000 6.52331 10.2929 -7.34067 10.2783 25.0164 0.191172 -7.40777 0.198864 -39.495 TIMING: 5110000 CPU: 13395.1, 0.00257858/step Wall: 13395.1, 0.00257858/step, 3.50257 hours remaining, 206.089844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5110000 649.1812 1929.3554 1832.3901 104.1057 -213234.7972 18298.3069 0.0000 0.0000 34677.6871 -155743.7708 300.2074 -190421.4578 -155661.1441 299.2816 -5.9188 29.1726 562223.0195 -2.5909 -2.6518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5110000 WRITING COORDINATES TO RESTART FILE AT STEP 5110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5111000 24.4738 -75.6788 1.28169 -75.6776 -3.35192 -102.08 1.28124 -102.08 -148.557 GPRESSURE: 5111000 46.7811 -164.188 -30.4326 -60.441 20.4918 -106.285 5.51939 -161.906 -87.4399 PRESSAVG: 5111000 41.815 14.5463 13.2276 14.5463 -1.21637 -5.23561 13.2276 -5.23564 -34.9886 GPRESSAVG: 5111000 41.9727 14.9737 13.5266 14.4577 -0.967912 -5.45931 12.8615 -4.87848 -35.2069 TIMING: 5111000 CPU: 13397.7, 0.00258988/step Wall: 13397.7, 0.00258988/step, 3.5172 hours remaining, 206.089844 MB of memory in use. ENERGY: 5111000 642.6528 1862.9039 1829.1039 107.7268 -213395.7032 18457.4222 0.0000 0.0000 34600.7328 -155895.1609 299.5412 -190495.8937 -155798.9449 298.8751 -42.4784 -6.7223 563348.3749 1.8700 1.9326 PRESSURE: 5112000 32.5734 47.7522 -52.3683 47.7529 -156.001 10.4846 -52.3689 10.4854 54.3023 GPRESSURE: 5112000 20.4455 64.5616 -24.1893 95.0787 -106.4 -74.1295 -57.3082 36.3658 121.755 PRESSAVG: 5112000 -25.7874 -7.6439 -7.40781 -7.64394 -18.9368 -2.17011 -7.4078 -2.17014 52.8003 GPRESSAVG: 5112000 -25.8166 -7.82139 -8.08649 -7.69497 -19.2929 -2.10966 -6.89912 -2.58718 53.0251 TIMING: 5112000 CPU: 13400.3, 0.00258642/step Wall: 13400.3, 0.00258642/step, 3.51178 hours remaining, 206.089844 MB of memory in use. ENERGY: 5112000 658.1063 1881.3206 1816.7398 108.7144 -213204.5601 18273.4463 0.0000 0.0000 34677.1343 -155789.0985 300.2026 -190466.2327 -155702.9118 299.0932 -23.0417 11.9336 561064.0582 2.6920 2.6385 LDB: ============= START OF LOAD BALANCING ============== 13404.3 LDB: ============== END OF LOAD BALANCING =============== 13404.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13404.3 LDB: ============= START OF LOAD BALANCING ============== 13404.6 LDB: Largest compute 5786 load 0.026720 is 22.3% of average load 0.119682 LDB: Average compute 0.001360 is 1.1% of average load 0.119682 LDB: TIME 13404.6 LOAD: AVG 0.119682 MAX 0.176965 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.371 MB LDB: TIME 13404.6 LOAD: AVG 0.119682 MAX 0.176965 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.391 MB LDB: TIME 13404.6 LOAD: AVG 0.119682 MAX 0.176965 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13404.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13404.6 PRESSURE: 5113000 -252.324 -10.7413 76.4494 -10.7401 -147.053 -6.45586 76.452 -6.45608 -68.0658 GPRESSURE: 5113000 -190.178 -11.0872 59.2772 -29.0097 -66.1661 -74.5828 70.6257 33.8773 -104.963 PRESSAVG: 5113000 -43.901 8.75351 -16.7466 8.75353 11.1253 10.944 -16.7465 10.9441 44.616 GPRESSAVG: 5113000 -44.1112 8.85532 -16.4538 8.82727 11.2709 10.6239 -17.0235 11.5434 44.5869 TIMING: 5113000 CPU: 13402.9, 0.0025934/step Wall: 13402.9, 0.0025934/step, 3.52053 hours remaining, 205.734375 MB of memory in use. ENERGY: 5113000 599.7470 1912.9675 1822.2362 116.8539 -212831.4467 18017.5446 0.0000 0.0000 34380.6372 -155981.4602 297.6358 -190362.0974 -155884.9696 299.0963 -155.8144 -120.4358 563541.7509 3.9468 3.9156 PRESSURE: 5114000 -231.917 4.3638 54.365 4.36205 -191.031 -67.7631 54.3648 -67.7621 152.918 GPRESSURE: 5114000 -167.738 -37.8605 101.525 43.0756 -120.137 19.0279 -13.1135 -103.766 120.098 PRESSAVG: 5114000 7.36045 0.072234 -11.3081 0.0722342 -14.2322 9.26299 -11.308 9.26303 11.7964 GPRESSAVG: 5114000 7.35542 0.31073 -11.2606 0.00816085 -14.332 9.6244 -10.969 8.35915 12.0682 TIMING: 5114000 CPU: 13405.5, 0.00258594/step Wall: 13405.5, 0.00258594/step, 3.5097 hours remaining, 206.062500 MB of memory in use. ENERGY: 5114000 680.4247 1817.2820 1817.6769 103.4537 -213173.8519 18395.3076 0.0000 0.0000 34215.6034 -156144.1035 296.2071 -190359.7069 -156062.8063 297.6221 -90.0100 -55.9256 562610.9799 1.6415 1.6972 PRESSURE: 5115000 53.3608 73.166 146.558 73.1675 -128.763 -18.5368 146.558 -18.5356 73.2515 GPRESSURE: 5115000 55.2156 14.2322 97.0661 136.155 -50.1954 9.73369 180.631 8.46456 93.3413 PRESSAVG: 5115000 10.8493 -2.92865 -11.0718 -2.92862 -0.199835 26.0258 -11.0718 26.0258 -25.7386 GPRESSAVG: 5115000 10.742 -3.64741 -11.1226 -2.31384 -0.025681 26.2292 -11.4866 26.1721 -25.9587 TIMING: 5115000 CPU: 13408, 0.00258257/step Wall: 13408, 0.00258257/step, 3.5044 hours remaining, 206.062500 MB of memory in use. ENERGY: 5115000 632.3160 1878.0756 1815.0046 105.4555 -213089.7647 18180.4469 0.0000 0.0000 34730.2752 -155748.1909 300.6627 -190478.4661 -155662.6083 298.8254 -0.7168 32.7872 562122.7837 -5.0297 -5.0808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5115000 WRITING COORDINATES TO RESTART FILE AT STEP 5115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5116000 -326.759 163.047 -80.4237 163.048 -179.157 -14.7779 -80.4248 -14.7773 -118.488 GPRESSURE: 5116000 -236.081 197.758 -45.5865 139.669 -197.343 -49.9862 -97.6071 -38.7135 -88.2384 PRESSAVG: 5116000 -12.8892 22.1504 9.41756 22.1504 11.3244 -8.5194 9.41756 -8.51937 -6.91051 GPRESSAVG: 5116000 -13.0008 22.7694 9.43767 21.3843 11.0058 -9.02701 9.71018 -8.23805 -6.52697 TIMING: 5116000 CPU: 13410.6, 0.00260592/step Wall: 13410.6, 0.00260592/step, 3.53537 hours remaining, 206.187500 MB of memory in use. ENERGY: 5116000 662.3154 1877.3064 1830.7583 116.0301 -212760.8113 17889.2171 0.0000 0.0000 34696.7109 -155688.4732 300.3721 -190385.1840 -155590.5060 299.1305 -208.1347 -173.8875 562924.2693 -2.8251 -2.8406 LDB: ============= START OF LOAD BALANCING ============== 13414.7 LDB: ============== END OF LOAD BALANCING =============== 13414.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13414.7 LDB: ============= START OF LOAD BALANCING ============== 13414.9 LDB: Largest compute 5786 load 0.026561 is 22.2% of average load 0.119721 LDB: Average compute 0.001357 is 1.1% of average load 0.119721 LDB: TIME 13414.9 LOAD: AVG 0.119721 MAX 0.179744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 13414.9 LOAD: AVG 0.119721 MAX 0.179744 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.426 MB LDB: TIME 13414.9 LOAD: AVG 0.119721 MAX 0.179744 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.426 MB LDB: ============== END OF LOAD BALANCING =============== 13414.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13414.9 PRESSURE: 5117000 -132.078 -107.968 -22.7003 -107.967 170.666 -116.188 -22.6988 -116.187 -112.799 GPRESSURE: 5117000 -42.9846 -96.2895 29.8558 -50.9186 163.409 -160.297 -85.4968 -111.106 -90.3627 PRESSAVG: 5117000 25.9788 -19.2935 -5.59769 -19.2935 3.25869 11.7003 -5.59768 11.7003 -14.0166 GPRESSAVG: 5117000 25.9061 -19.5689 -5.20728 -18.6081 3.30039 12.0039 -5.6854 11.2365 -14.1703 TIMING: 5117000 CPU: 13413.2, 0.00259928/step Wall: 13413.2, 0.00259928/step, 3.52563 hours remaining, 205.734375 MB of memory in use. ENERGY: 5117000 644.6769 1857.8020 1821.0829 104.3360 -212889.5206 18018.7684 0.0000 0.0000 34565.8508 -155877.0035 299.2392 -190442.8543 -155789.7648 299.0710 -24.7368 10.0207 561051.5475 5.0736 5.0121 PRESSURE: 5118000 -3.35859 128.752 -100.149 128.752 20.0405 71.2546 -100.15 71.2553 -33.1869 GPRESSURE: 5118000 58.1411 191.404 31.8772 112.443 23.4859 7.07247 -128.929 142.822 -8.87534 PRESSAVG: 5118000 8.8177 -0.347618 -18.1967 -0.347596 -5.55133 15.4871 -18.1967 15.4871 13.7827 GPRESSAVG: 5118000 8.8086 0.00375784 -18.414 -0.110251 -5.51075 15.2824 -18.365 15.992 13.5337 TIMING: 5118000 CPU: 13415.8, 0.00259272/step Wall: 13415.8, 0.00259272/step, 3.51602 hours remaining, 205.937500 MB of memory in use. ENERGY: 5118000 634.4181 1889.0678 1822.3051 98.8311 -213381.0161 18372.3310 0.0000 0.0000 34697.4401 -155866.6231 300.3784 -190564.0631 -155773.8465 298.6694 -5.5017 24.2506 564364.5555 5.6830 5.6105 PRESSURE: 5119000 -22.4545 70.1653 -146.594 70.165 228.665 82.8763 -146.595 82.8778 31.5969 GPRESSURE: 5119000 10.1952 59.0732 -166.016 61.9463 280.136 85.1069 -121.763 83.2817 37.7436 PRESSAVG: 5119000 11.6598 -1.05717 -25.5041 -1.05716 4.71565 21.269 -25.5041 21.2691 -4.10823 GPRESSAVG: 5119000 11.7199 -1.10962 -25.3666 -1.25866 4.47103 21.4286 -25.4853 20.7435 -3.97529 TIMING: 5119000 CPU: 13418.4, 0.00258404/step Wall: 13418.4, 0.00258404/step, 3.50353 hours remaining, 205.937500 MB of memory in use. ENERGY: 5119000 632.4223 1865.4327 1825.5836 107.3504 -213226.5193 18250.6378 0.0000 0.0000 34509.1089 -156035.9837 298.7480 -190545.0925 -155931.8855 298.9872 79.2691 109.3582 561082.7701 4.0891 4.0719 PRESSURE: 5120000 44.5073 1.42484 12.5242 1.42516 -78.0866 22.5078 12.5229 22.5075 -38.8274 GPRESSURE: 5120000 95.0265 -19.755 -6.79292 73.5363 -56.8399 29.5703 105.372 -58.4609 -21.9319 PRESSAVG: 5120000 -13.1834 -17.9894 9.99737 -17.9894 29.6265 -10.9991 9.99737 -10.999 -6.27893 GPRESSAVG: 5120000 -13.0543 -17.8979 9.76086 -17.7863 29.761 -11.3146 10.5238 -10.6716 -6.56992 TIMING: 5120000 CPU: 13421, 0.00258005/step Wall: 13421, 0.00258005/step, 3.4974 hours remaining, 205.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5120000 625.8737 1918.7904 1821.9885 100.3327 -212732.6358 18037.3819 0.0000 0.0000 34465.2734 -155762.9952 298.3685 -190228.2686 -155664.0808 298.9442 -24.1356 5.4182 563342.1559 3.3881 3.3789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5120000 WRITING COORDINATES TO RESTART FILE AT STEP 5120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13425.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13425.1 LDB: =============== DONE WITH MIGRATION ================ 13425.1 LDB: ============= START OF LOAD BALANCING ============== 13425.3 LDB: Largest compute 5786 load 0.025685 is 21.4% of average load 0.119758 LDB: Average compute 0.001360 is 1.1% of average load 0.119758 LDB: TIME 13425.4 LOAD: AVG 0.119758 MAX 0.17693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.734 MB LDB: TIME 13425.4 LOAD: AVG 0.119758 MAX 0.17693 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.738 MB LDB: TIME 13425.4 LOAD: AVG 0.119758 MAX 0.17693 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13425.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13425.4 PRESSURE: 5121000 87.1266 76.6523 -49.213 76.6521 -35.2963 -42.7367 -49.212 -42.7353 -207.149 GPRESSURE: 5121000 70.3903 92.9466 -42.8271 -22.5858 -11.2735 -85.7241 -29.113 -12.3238 -116.948 PRESSAVG: 5121000 0.603258 -8.34918 4.51888 -8.34913 13.577 4.88049 4.51888 4.8805 -15.4 GPRESSAVG: 5121000 0.624833 -8.41563 4.47774 -8.74047 13.5909 4.88496 3.98161 4.58496 -15.3219 TIMING: 5121000 CPU: 13423.7, 0.00266209/step Wall: 13423.7, 0.00266209/step, 3.60787 hours remaining, 205.765625 MB of memory in use. ENERGY: 5121000 628.5780 1866.1093 1815.9209 111.6791 -213119.6240 18158.4368 0.0000 0.0000 34812.8519 -155726.0479 301.3775 -190538.8998 -155631.4513 299.2717 -51.7730 -19.2772 560979.2856 -0.4066 -0.3687 PRESSURE: 5122000 22.1117 14.6967 55.6085 14.6958 -145.936 144.127 55.6063 144.127 -48.0775 GPRESSURE: 5122000 75.5599 -36.028 26.7616 3.29957 -167.849 189.306 55.7392 137.142 24.5999 PRESSAVG: 5122000 -9.73391 -25.7058 -19.2593 -25.7058 -24.8495 7.75126 -19.2593 7.75127 30.0867 GPRESSAVG: 5122000 -9.70729 -25.6347 -19.1697 -25.5914 -24.8251 7.96559 -18.9622 7.85232 30.0537 TIMING: 5122000 CPU: 13426.2, 0.00257829/step Wall: 13426.2, 0.00257829/step, 3.49359 hours remaining, 206.007812 MB of memory in use. ENERGY: 5122000 626.1760 1898.4295 1837.3487 104.2683 -212377.3463 17861.8135 0.0000 0.0000 34570.5972 -155478.7132 299.2803 -190049.3104 -155387.3942 299.7258 -57.3007 -22.5631 561236.1785 -1.4989 -1.4929 PRESSURE: 5123000 77.1102 82.5252 81.6385 82.5228 193.537 117.259 81.6386 117.259 313.804 GPRESSURE: 5123000 146.351 86.3828 92.4953 29.0314 218.299 183.36 178.941 167.171 323.185 PRESSAVG: 5123000 -33.695 -22.4841 0.868791 -22.4842 -10.8949 0.0786009 0.868812 0.0786019 29.2939 GPRESSAVG: 5123000 -33.8153 -22.5435 1.13479 -22.047 -11.0472 -0.428921 0.594563 0.117545 29.3963 TIMING: 5123000 CPU: 13428.8, 0.00257522/step Wall: 13428.8, 0.00257522/step, 3.48871 hours remaining, 206.007812 MB of memory in use. ENERGY: 5123000 648.5184 1830.1112 1789.0276 113.5190 -212831.4456 18382.6240 0.0000 0.0000 34531.3870 -155536.2584 298.9409 -190067.6453 -155441.7215 299.9032 194.8171 229.2785 562722.3826 -5.0987 -5.1554 PRESSURE: 5124000 -258.8 -16.4308 66.6225 -16.4292 -169.913 13.8284 66.6225 13.8272 -107.893 GPRESSURE: 5124000 -189.957 95.9998 102.248 -31.7566 -189.298 27.4516 -11.5045 17.1166 -64.4148 PRESSAVG: 5124000 -41.7021 -7.9541 20.111 -7.95407 -1.47083 23.5214 20.1111 23.5215 44.7456 GPRESSAVG: 5124000 -41.6713 -8.04031 20.1617 -7.93634 -1.61662 23.6656 20.0419 23.8603 44.9335 TIMING: 5124000 CPU: 13431.4, 0.00257738/step Wall: 13431.4, 0.00257738/step, 3.49091 hours remaining, 206.007812 MB of memory in use. ENERGY: 5124000 650.8749 1965.5991 1826.4063 107.3610 -212427.7542 17874.2183 0.0000 0.0000 34572.6178 -155430.6767 299.2978 -190003.2946 -155337.7308 299.3967 -178.8686 -147.8901 564648.6357 0.5242 0.5485 LDB: ============= START OF LOAD BALANCING ============== 13435.4 LDB: ============== END OF LOAD BALANCING =============== 13435.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13435.4 LDB: ============= START OF LOAD BALANCING ============== 13435.7 LDB: Largest compute 5786 load 0.026246 is 21.9% of average load 0.119636 LDB: Average compute 0.001362 is 1.1% of average load 0.119636 LDB: TIME 13435.7 LOAD: AVG 0.119636 MAX 0.174318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 13435.7 LOAD: AVG 0.119636 MAX 0.174318 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: TIME 13435.7 LOAD: AVG 0.119636 MAX 0.174318 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13435.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13435.7 PRESSURE: 5125000 -50.0015 90.0111 -173.974 90.011 -4.31122 195.775 -173.974 195.776 51.5152 GPRESSURE: 5125000 -82.8368 -3.52668 -41.0475 175.959 86.8575 224.367 -199.34 192.654 88.9367 PRESSAVG: 5125000 39.7642 -11.5039 7.31974 -11.5039 -11.2109 33.5384 7.31973 33.5384 -19.6446 GPRESSAVG: 5125000 39.9044 -11.2969 7.04292 -11.636 -11.3822 33.579 7.66404 33.5278 -19.5314 TIMING: 5125000 CPU: 13434, 0.00260073/step Wall: 13434, 0.00260073/step, 3.52182 hours remaining, 205.992188 MB of memory in use. ENERGY: 5125000 629.7955 1930.8708 1808.7227 112.6511 -212961.7561 18320.0717 0.0000 0.0000 34666.5296 -155493.1148 300.1108 -190159.6444 -155395.4716 299.7170 -0.9325 30.9858 563086.1448 2.9696 2.9970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5125000 WRITING COORDINATES TO RESTART FILE AT STEP 5125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5126000 12.969 -89.0723 85.442 -89.0728 140.366 -42.9885 85.443 -42.9883 -347.486 GPRESSURE: 5126000 24.8418 -54.8233 -8.43069 -55.3182 165.063 27.2603 47.3056 -60.9181 -293.841 PRESSAVG: 5126000 0.296638 25.2839 2.0776 25.2839 2.75154 -3.13141 2.07762 -3.13145 -0.199724 GPRESSAVG: 5126000 -0.0987812 25.1827 1.87694 25.2129 3.39641 -3.10418 2.33777 -3.45525 -0.0468582 TIMING: 5126000 CPU: 13438.6, 0.00465109/step Wall: 13438.6, 0.00465109/step, 6.29706 hours remaining, 205.992188 MB of memory in use. ENERGY: 5126000 650.9728 1835.9486 1841.4502 102.3124 -212898.3962 17996.8464 0.0000 0.0000 34654.8520 -155816.0136 300.0097 -190470.8657 -155718.8936 299.4611 -64.7169 -34.6455 561749.3161 0.9495 1.0836 PRESSURE: 5127000 2.404 105.237 -99.2283 105.237 -165.349 53.6234 -99.2282 53.6235 -27.6622 GPRESSURE: 5127000 38.1415 102.645 -78.5839 103.479 -131.83 90.6931 -58.8964 146.067 -1.52549 PRESSAVG: 5127000 -4.05276 17.5819 0.641975 17.5819 10.9148 -8.04198 0.641987 -8.04203 -11.2164 GPRESSAVG: 5127000 -3.68926 17.113 0.909095 17.7401 10.5287 -8.08726 0.500522 -7.7504 -11.4348 TIMING: 5127000 CPU: 13441.2, 0.00257896/step Wall: 13441.2, 0.00257896/step, 3.49091 hours remaining, 205.992188 MB of memory in use. ENERGY: 5127000 632.5019 1846.9255 1839.6005 99.6188 -213117.7654 18069.0762 0.0000 0.0000 34625.0212 -156005.0214 299.7515 -190630.0426 -155910.4578 299.4647 -63.5358 -31.7378 561682.4445 -1.4515 -1.5318 PRESSURE: 5128000 113.305 -122.377 -80.5221 -122.377 -206.011 -22.2309 -80.5219 -22.23 186.332 GPRESSURE: 5128000 114.986 -56.338 -124.576 -95.5671 -142.692 -35.411 -42.5033 -38.9071 208.103 PRESSAVG: 5128000 15.6448 -33.1368 -8.15938 -33.1368 -29.892 28.8402 -8.15935 28.8402 20.3956 GPRESSAVG: 5128000 15.5795 -32.8918 -7.95065 -33.3739 -29.7272 28.3033 -8.03921 29.0512 20.3367 TIMING: 5128000 CPU: 13443.8, 0.00258374/step Wall: 13443.8, 0.00258374/step, 3.49665 hours remaining, 205.992188 MB of memory in use. ENERGY: 5128000 632.3800 1898.4793 1829.1095 112.5638 -213452.0409 18369.9423 0.0000 0.0000 34534.7225 -156074.8436 298.9697 -190609.5661 -155979.2898 298.0186 31.2087 60.1323 562258.8481 2.0495 2.0630 LDB: ============= START OF LOAD BALANCING ============== 13447.8 LDB: ============== END OF LOAD BALANCING =============== 13447.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13447.8 LDB: ============= START OF LOAD BALANCING ============== 13448.1 LDB: Largest compute 5786 load 0.025656 is 21.4% of average load 0.119681 LDB: Average compute 0.001361 is 1.1% of average load 0.119681 LDB: TIME 13448.1 LOAD: AVG 0.119681 MAX 0.174892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.594 MB LDB: TIME 13448.1 LOAD: AVG 0.119681 MAX 0.174892 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.738 MB LDB: TIME 13448.1 LOAD: AVG 0.119681 MAX 0.174892 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13448.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13448.1 PRESSURE: 5129000 171.767 -130.548 -167.815 -130.549 112.269 6.95269 -167.814 6.95206 41.6575 GPRESSURE: 5129000 261.143 -150.993 -153.357 -118.303 152.979 7.80977 -142.863 -57.5059 6.9194 PRESSAVG: 5129000 14.3835 1.95173 -6.68555 1.95173 5.2902 0.52207 -6.68561 0.522109 -25.4039 GPRESSAVG: 5129000 14.4259 1.68989 -7.0095 1.81065 5.24763 1.05324 -6.9424 0.575295 -25.4793 TIMING: 5129000 CPU: 13446.4, 0.00260203/step Wall: 13446.4, 0.00260203/step, 3.5207 hours remaining, 205.531250 MB of memory in use. ENERGY: 5129000 640.4214 1869.6428 1801.5330 118.2533 -212864.2802 18250.1525 0.0000 0.0000 34592.6458 -155591.6314 299.4712 -190184.2772 -155499.0620 299.0835 108.5643 140.3469 561762.9510 -1.9100 -1.9353 PRESSURE: 5130000 181.448 -7.85792 -27.9271 -7.85836 253.763 201.909 -27.9276 201.908 -124.166 GPRESSURE: 5130000 170.664 -31.8936 -7.47523 -34.0046 283.626 300.379 -4.04121 139.444 -48.0261 PRESSAVG: 5130000 21.9834 29.4192 -5.06161 29.4192 0.675266 14.1606 -5.06158 14.1606 -30.2903 GPRESSAVG: 5130000 21.7222 29.7306 -4.91783 29.5876 0.52317 13.8224 -5.00669 13.93 -30.1223 TIMING: 5130000 CPU: 13449, 0.00259387/step Wall: 13449, 0.00259387/step, 3.50893 hours remaining, 205.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5130000 653.2756 1892.7730 1796.9753 100.4205 -212846.1213 18368.5769 0.0000 0.0000 34356.2598 -155677.8402 297.4248 -190034.1000 -155585.1942 299.5190 103.6817 135.4214 561934.3673 -2.5439 -2.6256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5130000 WRITING COORDINATES TO RESTART FILE AT STEP 5130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5131000 135.273 209.13 25.01 209.13 40.6294 -67.2467 25.0113 -67.2472 38.4648 GPRESSURE: 5131000 136.79 67.6192 35.8776 272.936 76.2587 -86.5649 -18.332 -95.7643 104.019 PRESSAVG: 5131000 14.2717 -12.2755 -17.4368 -12.2754 -17.5933 -14.897 -17.4368 -14.897 6.39343 GPRESSAVG: 5131000 14.3153 -12.8308 -16.9225 -12.4349 -17.5661 -14.5821 -17.8055 -14.9662 6.34746 TIMING: 5131000 CPU: 13451.6, 0.0026083/step Wall: 13451.6, 0.0026083/step, 3.52773 hours remaining, 205.859375 MB of memory in use. ENERGY: 5131000 624.5912 1854.5922 1820.4069 113.0145 -213359.2898 18416.1645 0.0000 0.0000 34416.8525 -156113.6680 297.9493 -190530.5205 -156017.8934 298.6902 71.4556 105.6893 561117.1879 1.0239 1.0322 PRESSURE: 5132000 217.297 -7.66934 -240.286 -7.66968 184.444 -56.1923 -240.286 -56.1927 225.085 GPRESSURE: 5132000 231.534 -17.1095 -257.844 -33.4533 202.9 26.7669 -195.816 -19.2248 292.594 PRESSAVG: 5132000 -8.67005 17.0716 -10.7575 17.0716 9.96357 11.657 -10.7575 11.6569 10.2194 GPRESSAVG: 5132000 -8.652 17.3013 -10.7671 16.9712 9.57664 10.9727 -10.6505 12.147 10.529 TIMING: 5132000 CPU: 13454.2, 0.00258442/step Wall: 13454.2, 0.00258442/step, 3.49471 hours remaining, 205.859375 MB of memory in use. ENERGY: 5132000 625.7790 1905.1329 1789.2786 105.0469 -213536.3702 18581.6850 0.0000 0.0000 34681.0353 -155848.4124 300.2364 -190529.4477 -155757.2626 298.4399 208.9420 242.3429 561614.7885 3.8376 3.8179 LDB: ============= START OF LOAD BALANCING ============== 13458.2 LDB: ============== END OF LOAD BALANCING =============== 13458.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13458.2 LDB: ============= START OF LOAD BALANCING ============== 13458.5 LDB: Largest compute 5786 load 0.027131 is 22.7% of average load 0.119674 LDB: Average compute 0.001361 is 1.1% of average load 0.119674 LDB: TIME 13458.5 LOAD: AVG 0.119674 MAX 0.172145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.562 MB LDB: TIME 13458.5 LOAD: AVG 0.119674 MAX 0.172145 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.562 MB LDB: TIME 13458.5 LOAD: AVG 0.119674 MAX 0.172145 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13458.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13458.5 PRESSURE: 5133000 -336.024 57.6068 -68.7339 57.607 -553.15 -65.5146 -68.7331 -65.5131 -308.021 GPRESSURE: 5133000 -347.256 88.1799 -97.6887 62.4912 -522.873 -70.4722 -36.4946 -106.186 -234.946 PRESSAVG: 5133000 7.70002 29.8944 -8.12144 29.8944 44.3868 -12.1692 -8.12143 -12.1692 -31.4438 GPRESSAVG: 5133000 7.4052 30.0703 -8.35797 29.7532 44.6587 -11.8618 -8.29164 -12.2855 -31.6921 TIMING: 5133000 CPU: 13456.8, 0.00258367/step Wall: 13456.8, 0.00258367/step, 3.49298 hours remaining, 205.222656 MB of memory in use. ENERGY: 5133000 676.9740 1907.0008 1798.7897 99.4525 -212740.2659 17778.6029 0.0000 0.0000 34454.2215 -156025.2245 298.2728 -190479.4460 -155932.1045 298.4484 -399.0651 -368.3584 564161.3080 6.8810 6.7906 PRESSURE: 5134000 -132.342 13.1232 -14.8321 13.1248 223.47 -76.3613 -14.831 -76.361 -16.6801 GPRESSURE: 5134000 -81.578 1.82681 -81.5193 9.9723 250.652 -99.5974 18.5888 -21.7912 10.6803 PRESSAVG: 5134000 -27.8379 1.43327 16.449 1.43326 24.0497 -3.46288 16.449 -3.46287 -3.91284 GPRESSAVG: 5134000 -28.0226 0.897142 16.6126 1.8044 24.1912 -3.37293 15.9332 -3.43477 -3.80276 TIMING: 5134000 CPU: 13459.4, 0.00258005/step Wall: 13459.4, 0.00258005/step, 3.48737 hours remaining, 205.222656 MB of memory in use. ENERGY: 5134000 618.9189 1940.3957 1773.5240 115.5997 -213049.4310 18284.5755 0.0000 0.0000 34162.9638 -156153.4533 295.7514 -190316.4172 -156054.8591 298.0091 24.8161 59.9182 562306.9502 -2.5670 -2.5447 PRESSURE: 5135000 -149.467 -157.167 118.451 -157.167 199.607 -79.6961 118.45 -79.6971 -150.032 GPRESSURE: 5135000 -74.9526 -157.407 132.563 -207.679 185.708 -187.378 223.566 -25.2025 -114.635 PRESSAVG: 5135000 -24.6456 -25.6173 31.5397 -25.6173 14.2828 -28.6454 31.5398 -28.6454 -14.9942 GPRESSAVG: 5135000 -24.6436 -25.0878 30.8496 -25.4049 14.0258 -28.7158 32.2905 -28.4106 -15.1555 TIMING: 5135000 CPU: 13461.9, 0.00257818/step Wall: 13461.9, 0.00257818/step, 3.48412 hours remaining, 205.425781 MB of memory in use. ENERGY: 5135000 607.2292 1891.6607 1857.1244 104.9486 -213504.1953 18217.7566 0.0000 0.0000 34609.5046 -156215.9712 299.6171 -190825.4758 -156122.0529 298.0567 -33.2972 -1.2932 562144.1117 -8.4523 -8.5911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5135000 WRITING COORDINATES TO RESTART FILE AT STEP 5135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5136000 127.02 166.135 119.753 166.136 -32.6925 5.28141 119.753 5.27997 10.2861 GPRESSURE: 5136000 65.7976 221.205 90.6141 134.946 46.1207 80.4304 162.08 -86.9406 94.0757 PRESSAVG: 5136000 3.16671 -11.341 28.5567 -11.341 -38.1753 5.14108 28.5567 5.14104 34.5055 GPRESSAVG: 5136000 3.0563 -11.7911 28.8963 -11.3547 -38.1998 5.80711 28.2262 4.87416 34.566 TIMING: 5136000 CPU: 13464.6, 0.00268498/step Wall: 13464.6, 0.00268498/step, 3.6277 hours remaining, 205.425781 MB of memory in use. ENERGY: 5136000 636.8002 1944.6908 1815.8295 105.5206 -213507.2994 18183.6269 0.0000 0.0000 34623.2083 -156197.6231 299.7358 -190820.8314 -156111.1290 298.2071 34.8713 68.6646 559651.1630 -0.1677 -0.1925 LDB: ============= START OF LOAD BALANCING ============== 13468.6 LDB: ============== END OF LOAD BALANCING =============== 13468.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13468.6 LDB: ============= START OF LOAD BALANCING ============== 13468.9 LDB: Largest compute 5786 load 0.026271 is 21.9% of average load 0.119723 LDB: Average compute 0.001363 is 1.1% of average load 0.119723 LDB: TIME 13468.9 LOAD: AVG 0.119723 MAX 0.174525 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.035 MB LDB: TIME 13468.9 LOAD: AVG 0.119723 MAX 0.174525 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.039 MB LDB: TIME 13468.9 LOAD: AVG 0.119723 MAX 0.174525 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13468.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13468.9 PRESSURE: 5137000 -99.0481 -45.8017 -186.235 -45.8022 -133.474 23.7243 -186.234 23.7218 -200.982 GPRESSURE: 5137000 -45.5403 -16.762 -259.376 -20.9326 -139.427 -76.3876 -174.458 80.4481 -160.232 PRESSAVG: 5137000 1.93348 6.33836 8.99051 6.33834 -8.20291 3.94375 8.99052 3.94377 6.83597 GPRESSAVG: 5137000 2.0455 6.79284 8.85284 6.07859 -8.2123 2.90986 9.40108 4.33041 6.64007 TIMING: 5137000 CPU: 13467.2, 0.0025875/step Wall: 13467.2, 0.0025875/step, 3.49528 hours remaining, 206.734375 MB of memory in use. ENERGY: 5137000 662.3907 1837.1824 1800.4690 96.4940 -212783.0359 17982.0667 0.0000 0.0000 34455.7705 -155948.6625 298.2863 -190404.4330 -155849.2754 298.1086 -144.5012 -115.0664 561604.0868 0.1888 0.1578 PRESSURE: 5138000 155.616 178.407 -98.3097 178.406 97.8322 53.1993 -98.3092 53.1979 17.3874 GPRESSURE: 5138000 145.121 185.398 -47.3565 228.515 135.316 12.4948 -144.926 39.732 92.2815 PRESSAVG: 5138000 -31.3281 -10.2621 -4.51367 -10.2621 21.1528 -13.2229 -4.51369 -13.2229 -17.2133 GPRESSAVG: 5138000 -31.4307 -10.4851 -4.71613 -10.0297 21.1369 -12.584 -4.41196 -14.0167 -17.3472 TIMING: 5138000 CPU: 13469.8, 0.0025774/step Wall: 13469.8, 0.0025774/step, 3.48092 hours remaining, 206.734375 MB of memory in use. ENERGY: 5138000 633.4090 1882.7345 1822.2780 102.0647 -212947.8649 18368.3215 0.0000 0.0000 34591.7916 -155547.2656 299.4638 -190139.0572 -155450.7181 299.1173 90.2784 124.2396 561418.8730 -9.1295 -9.2136 PRESSURE: 5139000 -26.8529 199.706 51.1362 199.706 -54.8982 -93.3659 51.1365 -93.3671 -88.3527 GPRESSURE: 5139000 -31.5923 182.438 73.7039 160.94 17.171 -68.4929 3.64798 -77.0216 -55.6112 PRESSAVG: 5139000 -28.1435 3.74001 -2.02568 3.74001 16.8641 -2.14946 -2.02569 -2.14947 -0.777742 GPRESSAVG: 5139000 -28.158 3.43027 -2.34448 3.95897 16.6649 -2.12916 -2.17174 -1.96797 -0.458977 TIMING: 5139000 CPU: 13472.4, 0.00258244/step Wall: 13472.4, 0.00258244/step, 3.48701 hours remaining, 206.734375 MB of memory in use. ENERGY: 5139000 643.5679 1905.7904 1814.2142 117.5769 -212448.5024 18180.2108 0.0000 0.0000 34292.3486 -155494.7935 296.8715 -189787.1421 -155400.6134 299.9396 -56.7013 -23.3442 563545.7213 -4.0191 -3.9840 PRESSURE: 5140000 151.164 -47.724 -86.0972 -47.7239 -150.467 -31.0222 -86.0972 -31.0211 -116.714 GPRESSURE: 5140000 180.194 -108.139 -66.1042 -24.1555 -159.126 7.12529 -74.8739 -98.4586 -49.1412 PRESSAVG: 5140000 -6.50072 -1.49246 31.6822 -1.49248 5.80051 17.6885 31.6822 17.6885 7.72677 GPRESSAVG: 5140000 -6.3773 -0.921553 32.3384 -1.68554 5.74457 17.7138 31.4902 17.931 7.76278 TIMING: 5140000 CPU: 13475, 0.00259141/step Wall: 13475, 0.00259141/step, 3.49841 hours remaining, 206.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5140000 664.2212 1910.6732 1815.9605 101.0312 -212256.9929 18084.3901 0.0000 0.0000 34586.4722 -155094.2444 299.4177 -189680.7167 -154995.6430 300.1209 -38.6724 -9.3577 564280.6811 2.3422 2.3767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5140000 WRITING COORDINATES TO RESTART FILE AT STEP 5140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13479 LDB: ============== END OF LOAD BALANCING =============== 13479 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13479 LDB: ============= START OF LOAD BALANCING ============== 13479.3 LDB: Largest compute 5786 load 0.025312 is 21.2% of average load 0.119570 LDB: Average compute 0.001362 is 1.1% of average load 0.119570 LDB: TIME 13479.3 LOAD: AVG 0.11957 MAX 0.175205 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.727 MB LDB: TIME 13479.3 LOAD: AVG 0.11957 MAX 0.175205 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: TIME 13479.3 LOAD: AVG 0.11957 MAX 0.175205 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: ============== END OF LOAD BALANCING =============== 13479.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13479.3 PRESSURE: 5141000 -178.799 10.067 63.6538 10.0667 -116.51 16.0492 63.6539 16.0496 -84.8999 GPRESSURE: 5141000 -150.04 10.7091 60.0323 23.7942 -52.4027 22.152 154.873 47.0943 -80.3043 PRESSAVG: 5141000 -16.2949 -2.90068 -31.6033 -2.90069 13.1529 6.38962 -31.6034 6.38964 -8.46017 GPRESSAVG: 5141000 -16.5162 -2.88546 -31.5681 -2.9223 13.2826 6.68843 -31.6076 6.16877 -8.36964 TIMING: 5141000 CPU: 13477.6, 0.00261908/step Wall: 13477.6, 0.00261908/step, 3.53503 hours remaining, 205.281250 MB of memory in use. ENERGY: 5141000 638.7952 1868.1570 1805.0428 92.2541 -212621.1778 17844.7717 0.0000 0.0000 34381.3394 -155990.8176 297.6419 -190372.1570 -155895.3012 299.3239 -126.7360 -94.2491 561833.1678 -3.8674 -3.8678 PRESSURE: 5142000 -54.9117 169.61 -38.2907 169.61 -162.535 63.9578 -38.2895 63.9577 190.452 GPRESSURE: 5142000 39.5961 135.634 31.8545 147.384 -166.452 21.4977 -34.5175 73.1779 201.912 PRESSAVG: 5142000 8.92922 -26.0011 -8.50885 -26.001 8.73738 -17.6879 -8.50886 -17.688 -11.0001 GPRESSAVG: 5142000 9.07617 -26.3048 -8.3534 -25.9236 8.7965 -17.9437 -8.96373 -17.7727 -11.0916 TIMING: 5142000 CPU: 13480.2, 0.00259086/step Wall: 13480.2, 0.00259086/step, 3.49622 hours remaining, 205.484375 MB of memory in use. ENERGY: 5142000 637.3260 1855.1421 1836.9679 119.8182 -213428.3578 18491.2703 0.0000 0.0000 34585.0444 -155902.7889 299.4054 -190487.8333 -155815.0769 299.1406 -8.9985 25.0186 563911.5882 2.2222 2.2604 PRESSURE: 5143000 -63.6969 -103.967 -78.7223 -103.966 57.7745 -58.2746 -78.7225 -58.2737 -205.822 GPRESSURE: 5143000 -78.8435 -6.23348 -52.3423 -101.388 147.202 -16.8538 -76.206 -105.182 -180.513 PRESSAVG: 5143000 2.91672 18.3735 9.57806 18.3735 -2.76407 -8.38846 9.57806 -8.38845 -2.72569 GPRESSAVG: 5143000 3.19486 18.2291 9.61806 18.6412 -2.87788 -8.29376 9.51417 -8.0723 -2.87918 TIMING: 5143000 CPU: 13482.7, 0.00258117/step Wall: 13482.7, 0.00258117/step, 3.48243 hours remaining, 205.628906 MB of memory in use. ENERGY: 5143000 657.3519 1894.7555 1834.1883 106.8865 -213057.3365 18238.5159 0.0000 0.0000 34662.1371 -155663.5013 300.0728 -190325.6384 -155561.0148 298.8184 -70.5814 -37.3846 562294.5468 -0.8577 -0.8541 PRESSURE: 5144000 -126.464 8.63409 132.054 8.6344 176.613 -115.095 132.054 -115.096 65.0084 GPRESSURE: 5144000 -58.0566 -61.1287 84.7656 48.1705 161.245 -67.824 91.9615 -125.17 115.433 PRESSAVG: 5144000 -28.7208 5.29595 -27.0144 5.29595 11.7591 -23.6875 -27.0144 -23.6875 12.1203 GPRESSAVG: 5144000 -28.7985 5.63483 -26.8778 5.48321 11.7267 -24.1661 -26.5732 -23.4478 12.1572 TIMING: 5144000 CPU: 13485.3, 0.00259062/step Wall: 13485.3, 0.00259062/step, 3.49445 hours remaining, 205.628906 MB of memory in use. ENERGY: 5144000 686.2165 1975.1952 1822.6768 106.1324 -212882.9706 18358.7853 0.0000 0.0000 34528.8021 -155405.1623 298.9185 -189933.9644 -155318.1907 299.5197 38.3858 72.8738 563195.9203 -1.6138 -1.6382 LDB: ============= START OF LOAD BALANCING ============== 13489.4 LDB: ============== END OF LOAD BALANCING =============== 13489.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13489.4 LDB: ============= START OF LOAD BALANCING ============== 13489.6 LDB: Largest compute 5786 load 0.024585 is 20.5% of average load 0.119665 LDB: Average compute 0.001362 is 1.1% of average load 0.119665 LDB: TIME 13489.6 LOAD: AVG 0.119665 MAX 0.175138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 13489.6 LOAD: AVG 0.119665 MAX 0.175138 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: TIME 13489.6 LOAD: AVG 0.119665 MAX 0.175138 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13489.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13489.6 PRESSURE: 5145000 -435.614 -120.785 77.8121 -120.785 -272.83 -152.329 77.8122 -152.329 -442.809 GPRESSURE: 5145000 -399.37 -113.126 52.4298 -179.53 -276.478 -106.195 17.4293 -191.491 -371.383 PRESSAVG: 5145000 11.4423 -3.11958 34.957 -3.11955 29.4128 -5.50818 34.9569 -5.50819 -24.1992 GPRESSAVG: 5145000 11.638 -3.21849 34.3664 -3.46255 29.6957 -5.20524 34.7388 -5.87432 -24.3149 TIMING: 5145000 CPU: 13487.9, 0.00259922/step Wall: 13487.9, 0.00259922/step, 3.50533 hours remaining, 206.671875 MB of memory in use. ENERGY: 5145000 679.2705 1924.9869 1833.2876 106.5903 -212247.5457 17683.3998 0.0000 0.0000 34563.9523 -155456.0585 299.2228 -190020.0108 -155365.6831 299.8174 -383.7509 -349.0770 563154.9124 5.5519 5.6729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5145000 WRITING COORDINATES TO RESTART FILE AT STEP 5145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5146000 179.528 44.6624 -164.021 44.6628 -165.877 -120.659 -164.021 -120.661 230.405 GPRESSURE: 5146000 200.988 69.8003 -183.153 89.5822 -88.2916 -147.146 -89.1906 -43.6688 222.142 PRESSAVG: 5146000 27.8807 4.08406 -17.9788 4.0841 12.2881 -5.53818 -17.9788 -5.53813 -29.0476 GPRESSAVG: 5146000 27.5932 3.82783 -17.4432 3.98578 12.1738 -5.06566 -18.4421 -5.31034 -28.5346 TIMING: 5146000 CPU: 13490.5, 0.00260199/step Wall: 13490.5, 0.00260199/step, 3.50835 hours remaining, 206.796875 MB of memory in use. ENERGY: 5146000 659.8106 1940.6591 1828.3909 103.6735 -212854.7140 18254.0623 0.0000 0.0000 34831.1276 -155236.9899 301.5357 -190068.1176 -155144.7870 300.3554 81.3518 111.6127 561124.0247 3.7071 3.7441 PRESSURE: 5147000 64.2567 0.917737 -74.2898 0.916973 194.397 211.532 -74.2901 211.533 67.4379 GPRESSURE: 5147000 128.14 -30.1508 -18.3051 85.585 266.41 247.236 -144.123 157.942 27.5941 PRESSAVG: 5147000 -21.8296 2.06078 11.0485 2.06081 10.716 2.63898 11.0485 2.63896 12.2079 GPRESSAVG: 5147000 -21.4453 2.34642 11.0043 1.65979 10.8584 2.60563 11.1055 2.42609 11.7862 TIMING: 5147000 CPU: 13493.1, 0.00258803/step Wall: 13493.1, 0.00258803/step, 3.48881 hours remaining, 207.000000 MB of memory in use. ENERGY: 5147000 634.1110 1939.1082 1837.8760 111.5403 -212787.4937 18225.0227 0.0000 0.0000 34651.1558 -155388.6798 299.9777 -190039.8356 -155290.1320 300.5175 108.6973 140.7146 562356.9699 0.3648 0.3997 PRESSURE: 5148000 77.5213 15.58 -129.231 15.581 73.6516 -139.693 -129.232 -139.692 214.053 GPRESSURE: 5148000 66.9631 127.328 -70.933 52.0827 153.079 -97.0165 -260.117 -67.9541 250.131 PRESSAVG: 5148000 15.7702 -11.1451 -3.72026 -11.1451 1.24932 -33.5006 -3.72028 -33.5007 1.74122 GPRESSAVG: 5148000 15.5931 -11.4166 -3.62935 -10.658 1.26504 -33.6366 -4.40724 -33.194 1.91731 TIMING: 5148000 CPU: 13495.7, 0.00258803/step Wall: 13495.7, 0.00258803/step, 3.48809 hours remaining, 207.000000 MB of memory in use. ENERGY: 5148000 638.6704 1958.8011 1811.4508 98.9657 -212845.4993 18153.4271 0.0000 0.0000 34847.6600 -155336.5242 301.6789 -190184.1842 -155236.8335 300.5363 121.7420 156.7245 560074.1359 6.2536 6.2585 LDB: ============= START OF LOAD BALANCING ============== 13499.7 LDB: ============== END OF LOAD BALANCING =============== 13499.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13499.7 LDB: ============= START OF LOAD BALANCING ============== 13500 LDB: Largest compute 5796 load 0.025595 is 21.4% of average load 0.119739 LDB: Average compute 0.001370 is 1.1% of average load 0.119739 LDB: TIME 13500 LOAD: AVG 0.119739 MAX 0.174696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.172 MB LDB: TIME 13500 LOAD: AVG 0.119739 MAX 0.174696 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.176 MB LDB: TIME 13500 LOAD: AVG 0.119739 MAX 0.174696 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.176 MB LDB: ============== END OF LOAD BALANCING =============== 13500 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13500 PRESSURE: 5149000 -3.21981 -111.199 9.54353 -111.198 10.4117 6.26898 9.54321 6.26758 -277.582 GPRESSURE: 5149000 43.6044 -114.331 42.5172 -82.5661 -11.5012 95.3432 118.891 19.1818 -213.235 PRESSAVG: 5149000 47.5662 -5.12749 -4.65143 -5.12748 18.0261 18.4546 -4.6514 18.4548 -36.2134 GPRESSAVG: 5149000 47.7418 -5.32018 -4.61921 -5.01342 17.8927 18.5927 -3.88534 18.3553 -36.1786 TIMING: 5149000 CPU: 13498.3, 0.0025984/step Wall: 13498.3, 0.0025984/step, 3.50134 hours remaining, 206.261719 MB of memory in use. ENERGY: 5149000 636.3693 1900.3793 1813.2558 107.6181 -212260.4680 17794.7378 0.0000 0.0000 34656.3185 -155351.7891 300.0224 -190008.1076 -155260.9469 300.4697 -90.1300 -60.3772 563018.3286 9.7930 9.8186 PRESSURE: 5150000 17.3329 -115.963 26.8157 -115.963 -161.802 10.5899 26.8162 10.5898 -203.204 GPRESSURE: 5150000 64.5951 -70.3771 108.363 -102.596 -155.889 -101.437 -18.5416 49.3674 -144.84 PRESSAVG: 5150000 -18.3843 -24.0782 23.0578 -24.0782 14.62 6.76323 23.0578 6.76318 3.29689 GPRESSAVG: 5150000 -18.4976 -23.7622 22.6117 -23.9703 14.4982 6.54992 23.0424 6.88053 3.54762 TIMING: 5150000 CPU: 13500.9, 0.00258459/step Wall: 13500.9, 0.00258459/step, 3.48201 hours remaining, 206.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5150000 635.0542 1889.8231 1793.7014 108.1560 -212408.8500 18024.2640 0.0000 0.0000 34558.3351 -155399.5164 299.1742 -189957.8514 -155305.6028 300.1615 -115.8909 -78.7114 563923.7851 -0.1558 -0.1506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5150000 WRITING COORDINATES TO RESTART FILE AT STEP 5150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5151000 -106.728 -35.6173 2.79726 -35.6166 -110.273 -7.49263 2.79836 -7.49186 -46.4217 GPRESSURE: 5151000 -58.4807 69.78 -37.299 -107.535 -100.292 12.6874 16.131 44.9928 -23.3888 PRESSAVG: 5151000 25.6841 -5.09904 -24.4325 -5.09901 -0.991709 -33.9457 -24.4325 -33.9457 -5.73128 GPRESSAVG: 5151000 25.6606 -5.26819 -23.8492 -5.41091 -0.956021 -33.5841 -24.3524 -34.7058 -5.88784 TIMING: 5151000 CPU: 13503.9, 0.00299871/step Wall: 13503.9, 0.00299871/step, 4.03909 hours remaining, 206.632812 MB of memory in use. ENERGY: 5151000 641.8604 1916.0411 1832.6005 107.6416 -212339.8759 17873.6496 0.0000 0.0000 34577.6252 -155390.4576 299.3412 -189968.0828 -155290.5510 300.1949 -87.8074 -60.7205 563098.3106 6.3204 6.2722 PRESSURE: 5152000 -29.1919 -30.9986 -40.7437 -30.9981 -1.07957 -76.1287 -40.7432 -76.1284 -20.3223 GPRESSURE: 5152000 72.7018 -72.7274 0.714014 37.391 5.60858 -53.5323 17.7494 -100.108 -28.8336 PRESSAVG: 5152000 18.791 6.53291 -4.89078 6.53287 -14.6231 -23.9183 -4.89079 -23.9183 9.27969 GPRESSAVG: 5152000 18.871 6.19387 -5.13336 6.60895 -14.577 -24.1929 -4.77965 -23.5073 9.30651 TIMING: 5152000 CPU: 13506.5, 0.0025895/step Wall: 13506.5, 0.0025895/step, 3.4872 hours remaining, 206.632812 MB of memory in use. ENERGY: 5152000 649.9744 1917.5772 1798.2665 119.7916 -212501.7116 18053.0871 0.0000 0.0000 34534.6154 -155428.3994 298.9688 -189963.0148 -155338.3664 300.6014 -16.8646 16.4922 562428.0476 4.4826 4.5335 LDB: ============= START OF LOAD BALANCING ============== 13510.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13510.5 LDB: =============== DONE WITH MIGRATION ================ 13510.5 LDB: ============= START OF LOAD BALANCING ============== 13510.8 LDB: Largest compute 5796 load 0.025957 is 21.7% of average load 0.119668 LDB: Average compute 0.001367 is 1.1% of average load 0.119668 LDB: TIME 13510.8 LOAD: AVG 0.119668 MAX 0.173061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.281 MB LDB: TIME 13510.8 LOAD: AVG 0.119668 MAX 0.173061 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.488 MB LDB: TIME 13510.8 LOAD: AVG 0.119668 MAX 0.173061 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.488 MB LDB: ============== END OF LOAD BALANCING =============== 13510.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13510.8 PRESSURE: 5153000 103.32 24.3675 -319.884 24.3676 -34.8646 -113.305 -319.885 -113.303 -112.779 GPRESSURE: 5153000 150.698 93.8769 -340.85 26.0401 -71.4098 -86.7753 -326.3 -140.674 -33.9226 PRESSAVG: 5153000 -30.8485 -13.961 16.7603 -13.961 34.6476 -31.9678 16.7603 -31.9678 3.80317 GPRESSAVG: 5153000 -30.7471 -13.8941 16.5518 -13.5399 34.6783 -32.2422 16.32 -31.8153 3.75837 TIMING: 5153000 CPU: 13509.1, 0.00260748/step Wall: 13509.1, 0.00260748/step, 3.51068 hours remaining, 206.761719 MB of memory in use. ENERGY: 5153000 628.1362 1964.9892 1805.6016 104.2170 -212965.5425 17994.3363 0.0000 0.0000 34885.9262 -155582.3360 302.0101 -190468.2622 -155484.9464 299.5348 -14.7746 15.1220 561942.9152 2.5341 2.5632 PRESSURE: 5154000 -433.228 16.6501 126.512 16.6505 50.1746 19.1514 126.511 19.1508 6.04247 GPRESSURE: 5154000 -359.374 44.7512 103.119 24.1295 78.8515 100.96 134.335 27.6995 9.19658 PRESSAVG: 5154000 -1.96698 -9.42327 28.9516 -9.42319 -17.2903 33.9948 28.9516 33.9948 33.9258 GPRESSAVG: 5154000 -1.96316 -9.25576 28.9394 -9.67053 -17.0393 34.5758 28.8536 33.8003 33.7519 TIMING: 5154000 CPU: 13511.7, 0.00259652/step Wall: 13511.7, 0.00259652/step, 3.4952 hours remaining, 207.160156 MB of memory in use. ENERGY: 5154000 646.0761 1914.7255 1812.1703 105.7758 -212446.6162 17750.5395 0.0000 0.0000 34549.3553 -155667.9738 299.0964 -190217.3291 -155587.9261 299.6166 -125.6703 -90.4421 561087.5986 4.8895 4.9165 PRESSURE: 5155000 59.5679 -42.9299 -120.014 -42.9297 -211.735 -87.0112 -120.015 -87.0112 -152.84 GPRESSURE: 5155000 98.9542 -18.5451 -115.694 -14.6188 -174.009 -87.0417 -114.58 -78.2254 -136.75 PRESSAVG: 5155000 -1.1626 1.11992 -14.4977 1.11991 34.5389 9.22307 -14.4977 9.22308 -24.3042 GPRESSAVG: 5155000 -1.10522 1.06385 -14.7594 1.05056 34.6183 8.83646 -14.1037 9.05098 -24.3538 TIMING: 5155000 CPU: 13514.3, 0.00259388/step Wall: 13514.3, 0.00259388/step, 3.49094 hours remaining, 207.160156 MB of memory in use. ENERGY: 5155000 641.4099 1887.7242 1785.9513 105.9928 -212583.3331 17980.5280 0.0000 0.0000 34563.5333 -155618.1938 299.2192 -190181.7271 -155523.8319 299.2002 -101.6690 -70.6018 563073.6891 3.0240 3.0531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5155000 WRITING COORDINATES TO RESTART FILE AT STEP 5155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5156000 -282.745 105.346 -18.7436 105.346 -186.668 114.491 -18.7434 114.493 -102.761 GPRESSURE: 5156000 -260.545 125.994 -21.6672 41.698 -147.975 193.905 4.97772 38.6381 -69.9539 PRESSAVG: 5156000 21.9808 8.97032 -18.9451 8.97033 -49.0309 13.8095 -18.9451 13.8094 12.9462 GPRESSAVG: 5156000 22.3169 8.5038 -19.2748 9.47527 -49.0146 13.8876 -18.7021 13.7922 12.9786 TIMING: 5156000 CPU: 13516.9, 0.00260633/step Wall: 13516.9, 0.00260633/step, 3.50696 hours remaining, 207.160156 MB of memory in use. ENERGY: 5156000 652.4870 1884.1275 1797.4078 93.8760 -212719.6265 18010.6332 0.0000 0.0000 34740.4276 -155540.6674 300.7506 -190281.0950 -155446.0207 299.7632 -190.7249 -159.4912 563020.0573 -4.7013 -4.5730 LDB: ============= START OF LOAD BALANCING ============== 13520.9 LDB: ============== END OF LOAD BALANCING =============== 13520.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13520.9 LDB: ============= START OF LOAD BALANCING ============== 13521.2 LDB: Largest compute 5796 load 0.025630 is 21.4% of average load 0.119668 LDB: Average compute 0.001368 is 1.1% of average load 0.119668 LDB: TIME 13521.2 LOAD: AVG 0.119668 MAX 0.176282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.699 MB LDB: TIME 13521.2 LOAD: AVG 0.119668 MAX 0.176282 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.902 MB LDB: TIME 13521.2 LOAD: AVG 0.119668 MAX 0.176282 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.902 MB LDB: ============== END OF LOAD BALANCING =============== 13521.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13521.2 PRESSURE: 5157000 -108.553 -47.7474 -120.166 -47.7477 139.082 -18.1136 -120.166 -18.1143 -179.315 GPRESSURE: 5157000 -72.4338 -50.0554 -149.352 38.0339 117.978 -44.2909 -123.834 -45.1159 -98.4289 PRESSAVG: 5157000 19.4219 6.70575 -5.72892 6.70574 -5.93764 0.167254 -5.7289 0.167283 -1.86202 GPRESSAVG: 5157000 19.0502 7.13647 -5.07733 6.74292 -5.94629 -0.208354 -5.72145 0.210469 -1.60415 TIMING: 5157000 CPU: 13519.5, 0.00259987/step Wall: 13519.5, 0.00259987/step, 3.49755 hours remaining, 206.691406 MB of memory in use. ENERGY: 5157000 612.4132 1899.9908 1796.4178 109.2913 -212509.4913 17969.7790 0.0000 0.0000 34672.6270 -155448.9723 300.1636 -190121.5993 -155354.8747 299.5718 -49.5952 -17.6283 563066.6407 3.8741 3.8332 PRESSURE: 5158000 301.089 132.474 -87.5127 132.474 8.16133 -34.8739 -87.512 -34.8741 82.8278 GPRESSURE: 5158000 315.593 149.336 -212.13 196.444 55.7011 -36.8096 28.4858 -55.8339 129.66 PRESSAVG: 5158000 -0.954929 -15.4512 11.6437 -15.4513 3.88967 -0.725409 11.6438 -0.725416 9.75229 GPRESSAVG: 5158000 -0.769757 -15.2334 11.5674 -15.9488 3.93199 -1.12191 11.4906 -0.733306 9.47943 TIMING: 5158000 CPU: 13522.1, 0.00259141/step Wall: 13522.1, 0.00259141/step, 3.48545 hours remaining, 206.890625 MB of memory in use. ENERGY: 5158000 671.9740 1898.5371 1795.7864 104.2868 -212909.9450 18260.0102 0.0000 0.0000 34651.8944 -155527.4561 299.9841 -190179.3505 -155436.4201 299.7014 130.6926 166.9848 561441.0201 4.2290 4.2139 PRESSURE: 5159000 104.002 12.0298 -129.711 12.029 143.271 -162.075 -129.71 -162.075 256.967 GPRESSURE: 5159000 84.681 8.78793 -170.087 -31.4467 165.471 -112.129 -75.638 -202.828 341.292 PRESSAVG: 5159000 -16.2609 -23.5727 19.004 -23.5727 -4.63584 11.7048 19.0039 11.7048 22.5834 GPRESSAVG: 5159000 -16.3325 -23.8538 19.0404 -23.5052 -4.65333 12.0045 18.7883 11.5304 22.6056 TIMING: 5159000 CPU: 13524.7, 0.00259384/step Wall: 13524.7, 0.00259384/step, 3.48799 hours remaining, 206.890625 MB of memory in use. ENERGY: 5159000 642.5394 1887.1850 1817.1732 97.2338 -212854.1995 18389.7069 0.0000 0.0000 34579.6124 -155440.7488 299.3584 -190020.3613 -155345.0926 300.0047 168.0801 197.1481 562717.4512 0.5622 0.5400 PRESSURE: 5160000 13.6341 98.9797 58.6962 98.9791 248.486 130.902 58.697 130.903 -335.739 GPRESSURE: 5160000 49.3712 28.3335 61.8469 185.111 199.927 167.632 129.447 -5.45092 -230.677 PRESSAVG: 5160000 26.8619 -6.29455 5.65737 -6.29458 -25.8875 -16.7837 5.65738 -16.7836 -5.89272 GPRESSAVG: 5160000 26.6994 -5.90344 5.13684 -6.12828 -26.1018 -16.5443 5.72681 -17.1319 -5.84711 TIMING: 5160000 CPU: 13527.3, 0.00259931/step Wall: 13527.3, 0.00259931/step, 3.49463 hours remaining, 206.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5160000 615.8374 1899.2839 1797.4115 101.2614 -212333.6845 17848.1908 0.0000 0.0000 34646.4588 -155425.2407 299.9371 -190071.6995 -155339.7603 300.3269 -24.5394 6.2069 561896.2616 -1.6394 -1.7499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5160000 WRITING COORDINATES TO RESTART FILE AT STEP 5160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13531.3 LDB: ============== END OF LOAD BALANCING =============== 13531.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13531.3 LDB: ============= START OF LOAD BALANCING ============== 13531.6 LDB: Largest compute 5796 load 0.024468 is 20.5% of average load 0.119624 LDB: Average compute 0.001367 is 1.1% of average load 0.119624 LDB: TIME 13531.6 LOAD: AVG 0.119624 MAX 0.176633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.254 MB LDB: TIME 13531.6 LOAD: AVG 0.119624 MAX 0.176633 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: TIME 13531.6 LOAD: AVG 0.119624 MAX 0.176633 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13531.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13531.6 PRESSURE: 5161000 8.12626 47.3568 -160.471 47.3569 -7.9964 69.8208 -160.471 69.8206 -47.373 GPRESSURE: 5161000 10.7054 133.022 -139.865 32.4862 71.4494 19.2112 -191.911 53.6877 -29.8641 PRESSAVG: 5161000 25.3531 -10.1523 6.47467 -10.1524 -21.0076 10.4965 6.47467 10.4965 8.48252 GPRESSAVG: 5161000 25.3627 -10.1501 6.83866 -10.1594 -20.9787 10.4134 6.20226 10.7003 8.27154 TIMING: 5161000 CPU: 13529.9, 0.00262726/step Wall: 13529.9, 0.00262726/step, 3.53148 hours remaining, 206.765625 MB of memory in use. ENERGY: 5161000 609.6018 1891.7991 1818.3837 102.1822 -212719.0847 18026.1957 0.0000 0.0000 34579.9710 -155690.9513 299.3615 -190270.9223 -155596.7968 300.0296 -15.7477 17.4302 563393.3696 4.2760 4.2185 PRESSURE: 5162000 145.08 -242.778 16.1683 -242.779 -52.752 -21.2893 16.1681 -21.2899 42.7295 GPRESSURE: 5162000 201.711 -212.477 67.9269 -230.536 -61.4033 -62.1352 -33.4146 37.338 88.9247 PRESSAVG: 5162000 -32.1678 -18.1636 -8.21957 -18.1636 23.1976 1.92034 -8.21958 1.92033 8.45857 GPRESSAVG: 5162000 -32.1585 -18.2794 -8.44293 -17.7547 23.3426 1.46054 -8.19801 1.84105 8.19445 TIMING: 5162000 CPU: 13532.5, 0.00259218/step Wall: 13532.5, 0.00259218/step, 3.4836 hours remaining, 206.765625 MB of memory in use. ENERGY: 5162000 655.2279 1933.6150 1786.8046 112.8038 -213147.3751 18212.3589 0.0000 0.0000 34719.6914 -155726.8735 300.5710 -190446.5649 -155635.8444 299.4427 45.0192 76.4108 560765.3294 -0.1705 -0.2071 PRESSURE: 5163000 230.673 -65.4845 144 -65.4847 90.7537 36.2741 144 36.2764 -45.9771 GPRESSURE: 5163000 301.573 -34.1321 11.0311 12.7575 121.778 104.991 146.072 -83.6994 -50.051 PRESSAVG: 5163000 29.2811 -2.99735 -9.00023 -2.99733 -12.2006 -13.464 -9.00023 -13.464 -15.5437 GPRESSAVG: 5163000 29.4116 -2.84455 -8.70273 -3.42221 -12.5226 -13.8442 -9.34254 -13.3533 -15.3384 TIMING: 5163000 CPU: 13535.1, 0.00258845/step Wall: 13535.1, 0.00258845/step, 3.47787 hours remaining, 206.765625 MB of memory in use. ENERGY: 5163000 645.9505 1847.6176 1796.0780 104.8484 -213315.4513 18413.7255 0.0000 0.0000 34584.1941 -155923.0372 299.3980 -190507.2313 -155820.4575 299.2837 91.8164 124.4332 561441.4350 0.5123 0.5169 PRESSURE: 5164000 87.6766 66.5548 71.2832 66.5542 -221.187 4.84707 71.282 4.84818 -151.748 GPRESSURE: 5164000 139.399 113.688 12.4471 38.1711 -185.589 16.4195 103.29 -15.1817 -131.606 PRESSAVG: 5164000 29.6328 -20.6884 16.3313 -20.6884 -5.71782 -7.77364 16.3313 -7.77362 -11.3899 GPRESSAVG: 5164000 29.4958 -20.5404 16.2908 -20.8874 -5.5767 -7.91854 16.241 -7.47829 -11.4693 TIMING: 5164000 CPU: 13537.7, 0.0025828/step Wall: 13537.7, 0.0025828/step, 3.46956 hours remaining, 206.765625 MB of memory in use. ENERGY: 5164000 650.8766 1882.1668 1830.6533 114.6281 -213307.0092 18217.1282 0.0000 0.0000 34463.3783 -156148.1778 298.3521 -190611.5561 -156055.8496 298.5001 -95.0860 -59.2654 561277.6875 4.1750 4.1499 LDB: ============= START OF LOAD BALANCING ============== 13541.7 LDB: ============== END OF LOAD BALANCING =============== 13541.7 LDB: =============== DONE WITH MIGRATION ================ 13541.7 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13542 LDB: Largest compute 5786 load 0.025610 is 21.4% of average load 0.119698 LDB: Average compute 0.001365 is 1.1% of average load 0.119698 LDB: TIME 13542 LOAD: AVG 0.119698 MAX 0.177547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.59 MB LDB: TIME 13542 LOAD: AVG 0.119698 MAX 0.177547 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.633 MB LDB: TIME 13542 LOAD: AVG 0.119698 MAX 0.177547 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13542 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13542 PRESSURE: 5165000 -193.199 -9.21102 -152.229 -9.20985 -236.385 203.04 -152.229 203.04 -134.704 GPRESSURE: 5165000 -152.355 -35.0284 -166.745 13.9701 -239.907 128.197 -118.293 250.565 -75.7362 PRESSAVG: 5165000 1.78401 4.40837 8.6881 4.40841 1.32363 21.1992 8.6881 21.1993 6.09572 GPRESSAVG: 5165000 1.97078 4.08825 8.50761 4.43097 1.08226 21.8239 9.11706 20.9767 5.8873 TIMING: 5165000 CPU: 13540.3, 0.00259986/step Wall: 13540.3, 0.00259986/step, 3.49176 hours remaining, 206.128906 MB of memory in use. ENERGY: 5165000 604.3910 1908.6058 1806.8070 102.6288 -213233.7859 18083.1342 0.0000 0.0000 34594.5811 -156133.6380 299.4879 -190728.2191 -156033.3392 298.3538 -188.0958 -155.9994 563441.4883 3.0678 2.9801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5165000 WRITING COORDINATES TO RESTART FILE AT STEP 5165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5166000 -236.608 124.375 -153.094 124.376 -300.864 -76.4923 -153.093 -76.4922 128.646 GPRESSURE: 5166000 -173.417 201.761 -126.701 115.887 -226.845 -89.8109 -163.578 13.3718 101.612 PRESSAVG: 5166000 -36.0745 -13.5968 -5.13809 -13.5968 -1.7566 -3.49349 -5.1381 -3.49351 37.5028 GPRESSAVG: 5166000 -36.1993 -13.9283 -5.26346 -14.0537 -1.90884 -3.40161 -5.33696 -3.33358 37.5812 TIMING: 5166000 CPU: 13543, 0.00269351/step Wall: 13543, 0.00269351/step, 3.61678 hours remaining, 206.332031 MB of memory in use. ENERGY: 5166000 648.8785 1884.4558 1831.5318 108.8298 -212912.5731 18063.5138 0.0000 0.0000 34364.0975 -156011.2659 297.4926 -190375.3633 -155917.2770 298.2045 -136.2753 -99.5499 564602.4805 -0.1094 -0.1757 PRESSURE: 5167000 -189.93 143.975 -144.006 143.976 -108.661 59.9625 -144.005 59.9626 -193.623 GPRESSURE: 5167000 -194.247 142.916 -101.023 69.0599 -63.8231 52.4032 -210.693 -28.4501 -114.034 PRESSAVG: 5167000 17.3452 -3.38911 -24.8212 -3.3891 -36.9597 7.34295 -24.8213 7.34295 33.5225 GPRESSAVG: 5167000 17.397 -3.20234 -24.8408 -3.39985 -36.8588 7.04404 -24.8357 7.60687 33.5283 TIMING: 5167000 CPU: 13545.6, 0.0026011/step Wall: 13545.6, 0.0026011/step, 3.49197 hours remaining, 206.371094 MB of memory in use. ENERGY: 5167000 664.2270 1862.7225 1793.5185 123.7056 -212855.0917 18007.1945 0.0000 0.0000 34424.6585 -155979.0650 298.0169 -190403.7235 -155883.8693 298.5543 -164.0711 -124.0349 561889.1921 4.6360 4.6888 PRESSURE: 5168000 -123.693 -122.726 112.124 -122.726 -228.475 96.8631 112.126 96.8633 -156.722 GPRESSURE: 5168000 -44.6252 -123.098 105.659 -78.3241 -237.487 149.952 223.873 102.004 -134.859 PRESSAVG: 5168000 -6.20862 -27.6053 -26.3804 -27.6053 -14.927 28.3469 -26.3804 28.3469 25.6981 GPRESSAVG: 5168000 -6.29255 -27.6237 -26.4417 -27.4968 -14.9387 28.8581 -26.1154 27.8124 25.8169 TIMING: 5168000 CPU: 13548.2, 0.00259313/step Wall: 13548.2, 0.00259313/step, 3.48056 hours remaining, 206.371094 MB of memory in use. ENERGY: 5168000 672.9277 1862.2255 1807.1443 104.9963 -212955.1642 18072.3245 0.0000 0.0000 34282.3136 -156153.2324 296.7846 -190435.5460 -156060.3472 298.0657 -169.6303 -138.9904 563381.7492 1.5208 1.5286 LDB: ============= START OF LOAD BALANCING ============== 13552.2 LDB: ============== END OF LOAD BALANCING =============== 13552.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13552.2 LDB: ============= START OF LOAD BALANCING ============== 13552.4 LDB: Largest compute 5796 load 0.025759 is 21.5% of average load 0.119610 LDB: Average compute 0.001364 is 1.1% of average load 0.119610 LDB: TIME 13552.5 LOAD: AVG 0.11961 MAX 0.175092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.461 MB LDB: TIME 13552.5 LOAD: AVG 0.11961 MAX 0.175092 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.645 MB LDB: TIME 13552.5 LOAD: AVG 0.11961 MAX 0.175092 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.645 MB LDB: ============== END OF LOAD BALANCING =============== 13552.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 13552.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 5169000 -24.7045 160.85 26.1977 160.85 295.62 32.4163 26.1965 32.4158 43.2206 GPRESSURE: 5169000 26.7175 136.357 101.185 127.594 330.444 82.3348 8.46339 -49.7253 52.4064 PRESSAVG: 5169000 24.64 -19.3734 23.7544 -19.3734 -2.35774 5.87792 23.7544 5.87789 -44.0411 GPRESSAVG: 5169000 24.6408 -19.1549 24.1941 -19.4235 -2.39861 6.00274 23.6349 5.8767 -44.1452 TIMING: 5169000 CPU: 13550.8, 0.00261183/step Wall: 13550.8, 0.00261183/step, 3.50493 hours remaining, 207.003906 MB of memory in use. ENERGY: 5169000 647.1958 1897.9122 1828.1578 110.4342 -213309.7476 18347.6991 0.0000 0.0000 34850.9305 -155627.4180 301.7072 -190478.3485 -155528.1797 298.5622 104.7121 136.5226 561861.3075 -7.2530 -7.3010 PRESSURE: 5170000 -61.2461 -142.205 101.474 -142.205 -53.7754 71.6024 101.475 71.6032 -34.4155 GPRESSURE: 5170000 -56.8945 -152.958 108.519 -155.702 -8.726 31.6129 135.259 53.2001 -8.43638 PRESSAVG: 5170000 -22.3168 -25.9158 -14.4618 -25.9158 29.9425 4.08719 -14.4618 4.0872 1.99896 GPRESSAVG: 5170000 -22.3317 -25.6082 -15.0382 -26.1176 29.9365 3.70303 -14.1577 4.20567 2.19883 TIMING: 5170000 CPU: 13553.4, 0.00259837/step Wall: 13553.4, 0.00259837/step, 3.48614 hours remaining, 207.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5170000 607.7130 1913.3928 1842.7973 101.3148 -212389.9228 17941.2210 0.0000 0.0000 34293.3006 -155690.1832 296.8797 -189983.4838 -155597.9379 299.3255 -49.8123 -24.6856 562501.3189 3.2082 3.2679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5170000 WRITING COORDINATES TO RESTART FILE AT STEP 5170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5171000 -335.016 -98.1019 127.106 -98.1005 -304.349 106.562 127.105 106.564 -140.151 GPRESSURE: 5171000 -288.943 -31.4046 147.557 -53.5208 -214.366 125.509 93.1777 194.742 -179.34 PRESSAVG: 5171000 -7.65936 -27.3308 5.03891 -27.3308 16.19 -17.4137 5.03895 -17.4137 2.59653 GPRESSAVG: 5171000 -7.81084 -27.2017 5.00823 -27.2439 16.349 -17.5753 4.60905 -17.0258 2.57912 TIMING: 5171000 CPU: 13556, 0.00260909/step Wall: 13556, 0.00260909/step, 3.4998 hours remaining, 207.382812 MB of memory in use. ENERGY: 5171000 653.2210 1896.8518 1814.2260 101.8917 -212657.2940 17715.3146 0.0000 0.0000 34552.0381 -155923.7507 299.1196 -190475.7888 -155834.3569 298.7941 -259.8389 -227.5497 562630.3367 3.7091 3.7058 PRESSURE: 5172000 209.873 1.36202 194.933 1.36309 -55.2093 -106.542 194.934 -106.541 192.376 GPRESSURE: 5172000 276.375 -92.8779 165.724 125.482 -47.1731 1.85407 289.515 -185.434 224.087 PRESSAVG: 5172000 9.13606 17.0676 23.7798 17.0677 5.91688 -29.1431 23.7798 -29.1431 -12.7308 GPRESSAVG: 5172000 9.13626 16.4756 24.0028 16.6116 6.24516 -29.0927 23.4262 -29.3448 -12.6931 TIMING: 5172000 CPU: 13558.6, 0.00259701/step Wall: 13558.6, 0.00259701/step, 3.48287 hours remaining, 207.382812 MB of memory in use. ENERGY: 5172000 669.5960 1850.4631 1814.8883 108.0565 -213328.7735 18506.7056 0.0000 0.0000 34454.6758 -155924.3881 298.2768 -190379.0639 -155829.1786 298.4942 115.6798 151.0962 560723.6587 0.7740 0.8961 LDB: ============= START OF LOAD BALANCING ============== 13562.6 LDB: ============== END OF LOAD BALANCING =============== 13562.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13562.6 LDB: ============= START OF LOAD BALANCING ============== 13562.9 LDB: Largest compute 5786 load 0.024891 is 20.8% of average load 0.119669 LDB: Average compute 0.001362 is 1.1% of average load 0.119669 LDB: TIME 13562.9 LOAD: AVG 0.119669 MAX 0.176364 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207 MB LDB: TIME 13562.9 LOAD: AVG 0.119669 MAX 0.176364 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: TIME 13562.9 LOAD: AVG 0.119669 MAX 0.176364 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: ============== END OF LOAD BALANCING =============== 13562.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13562.9 PRESSURE: 5173000 139.83 61.893 35.1143 61.8925 -72.8984 105.628 35.1149 105.629 -28.1845 GPRESSURE: 5173000 218.578 80.1741 55.615 63.6253 -130.077 80.5642 -68.7263 -30.0742 38.1732 PRESSAVG: 5173000 0.18413 17.1184 -27.6734 17.1184 -17.2793 43.6719 -27.6734 43.6719 14.0395 GPRESSAVG: 5173000 0.0099527 16.7778 -27.8839 17.6078 -17.5421 43.1453 -27.3072 44.1379 14.2728 TIMING: 5173000 CPU: 13561.2, 0.002608/step Wall: 13561.2, 0.002608/step, 3.49689 hours remaining, 207.523438 MB of memory in use. ENERGY: 5173000 615.9957 1906.7673 1827.8813 97.3867 -213447.5460 18437.8998 0.0000 0.0000 34562.6640 -155998.9512 299.2116 -190561.6153 -155903.1406 298.6146 12.9157 42.2247 562470.9927 -1.0186 -1.0865 PRESSURE: 5174000 -152.275 25.3063 49.7614 25.3063 176.699 198.111 49.7605 198.111 -334.268 GPRESSURE: 5174000 -147.781 19.6222 75.4896 -17.5346 203.752 183.603 9.86588 185.422 -274.355 PRESSAVG: 5174000 -8.72599 2.66189 11.5542 2.66195 6.77716 27.8121 11.5542 27.8121 14.0129 GPRESSAVG: 5174000 -8.63801 2.26058 11.3789 2.79348 6.91976 28.4657 12.0722 27.9471 13.7722 TIMING: 5174000 CPU: 13563.8, 0.00258496/step Wall: 13563.8, 0.00258496/step, 3.46529 hours remaining, 207.523438 MB of memory in use. ENERGY: 5174000 629.7554 1889.6495 1821.8941 105.9121 -212945.1064 18186.1889 0.0000 0.0000 34434.8241 -155876.8823 298.1049 -190311.7064 -155780.5443 298.7311 -103.2815 -72.7945 562935.6175 4.0213 4.0180 PRESSURE: 5175000 212.168 -18.5781 137.265 -18.5774 185.756 43.1965 137.265 43.1961 293.194 GPRESSURE: 5175000 250.728 -20.1947 105.201 -43.2562 233.793 80.0302 174.898 26.9178 307.081 PRESSAVG: 5175000 19.7961 -7.38659 29.8424 -7.38663 -4.57525 24.0595 29.8424 24.0595 0.0283192 GPRESSAVG: 5175000 19.7988 -6.84473 30.0647 -7.6196 -4.58174 24.2631 29.68 24.278 0.151495 TIMING: 5175000 CPU: 13566.4, 0.0025969/step Wall: 13566.4, 0.0025969/step, 3.48057 hours remaining, 207.648438 MB of memory in use. ENERGY: 5175000 620.2349 1912.7576 1828.9927 106.4719 -213608.0467 18597.2031 0.0000 0.0000 34442.9130 -156099.4734 298.1749 -190542.3864 -156008.6266 298.6975 230.3729 263.8672 559670.8749 5.0831 5.1228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5175000 WRITING COORDINATES TO RESTART FILE AT STEP 5175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5176000 -175.558 -118.33 -68.4259 -118.33 -5.13991 -94.1575 -68.4269 -94.1573 -62.6194 GPRESSURE: 5176000 -86.3328 -42.5306 -107.758 -138.47 -19.5488 10.4914 -14.1522 -107.776 -27.032 PRESSAVG: 5176000 -17.5842 1.05403 -8.96287 1.05402 -17.9925 1.59984 -8.96284 1.59981 50.9252 GPRESSAVG: 5176000 -17.3221 1.35476 -9.0939 0.829566 -18.1057 1.45509 -8.67252 1.34684 50.7835 TIMING: 5176000 CPU: 13569, 0.00266485/step Wall: 13569, 0.00266485/step, 3.57091 hours remaining, 207.648438 MB of memory in use. ENERGY: 5176000 627.5487 1901.2881 1811.3517 110.3037 -212994.7463 18049.5742 0.0000 0.0000 34415.3817 -156079.2982 297.9366 -190494.6799 -155987.4689 298.0334 -81.1059 -44.3046 560990.0892 5.1162 5.1186 LDB: ============= START OF LOAD BALANCING ============== 13573.1 LDB: ============== END OF LOAD BALANCING =============== 13573.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13573.1 LDB: ============= START OF LOAD BALANCING ============== 13573.3 LDB: Largest compute 5786 load 0.026290 is 21.9% of average load 0.119780 LDB: Average compute 0.001364 is 1.1% of average load 0.119780 LDB: TIME 13573.3 LOAD: AVG 0.11978 MAX 0.177632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.586 MB LDB: TIME 13573.3 LOAD: AVG 0.11978 MAX 0.177632 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.664 MB LDB: TIME 13573.3 LOAD: AVG 0.11978 MAX 0.177632 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.664 MB LDB: ============== END OF LOAD BALANCING =============== 13573.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13573.3 PRESSURE: 5177000 82.4037 28.2864 -84.111 28.2865 110.795 -32.9924 -84.1113 -32.9924 129.042 GPRESSURE: 5177000 68.2028 -14.0533 -123.398 33.9789 164.744 -68.46 -32.2145 2.33327 183.947 PRESSAVG: 5177000 18.6336 25.0978 2.26719 25.0978 4.48696 -37.4078 2.26718 -37.4078 -21.4385 GPRESSAVG: 5177000 18.4162 24.9353 2.06223 25.335 4.58505 -37.5077 1.9009 -37.3756 -21.3131 TIMING: 5177000 CPU: 13571.6, 0.00261562/step Wall: 13571.6, 0.00261562/step, 3.5042 hours remaining, 207.570312 MB of memory in use. ENERGY: 5177000 641.1977 1933.1408 1837.4848 109.3729 -213168.1487 18262.2630 0.0000 0.0000 34814.4880 -155570.2017 301.3917 -190384.6896 -155475.4001 299.0503 107.4136 138.9644 561163.1555 0.5607 0.5627 PRESSURE: 5178000 8.0708 101.403 70.1921 101.404 127.461 -18.9905 70.1937 -18.9909 2.60894 GPRESSURE: 5178000 56.6071 80.0868 -3.3322 107.989 93.6189 -50.2576 26.0996 -2.67561 80.3006 PRESSAVG: 5178000 -9.03602 0.654926 33.3363 0.654917 29.6058 -19.6969 33.3363 -19.6969 -17.6386 GPRESSAVG: 5178000 -9.28672 0.421971 33.7271 0.419172 29.7425 -19.3634 33.0891 -19.8381 -17.6844 TIMING: 5178000 CPU: 13574.3, 0.00261418/step Wall: 13574.3, 0.00261418/step, 3.50155 hours remaining, 207.570312 MB of memory in use. ENERGY: 5178000 635.1745 1916.9073 1836.6046 106.3678 -213100.5170 18224.5764 0.0000 0.0000 34550.5566 -155830.3299 299.1068 -190380.8865 -155742.7980 300.0029 46.0469 76.8422 561452.9725 0.9770 0.9238 PRESSURE: 5179000 174.318 -39.3629 76.1977 -39.3636 133.92 -112.967 76.1974 -112.967 110.983 GPRESSURE: 5179000 197.841 -50.535 111.287 -20.9215 172.151 -48.1339 82.6631 -107.282 158.849 PRESSAVG: 5179000 -9.43938 11.7603 -16.7356 11.7603 33.1325 -0.00840629 -16.7356 -0.00840479 -20.7254 GPRESSAVG: 5179000 -9.47323 12.0908 -16.4956 11.9488 33.2044 -0.563656 -17.0892 -0.0995221 -20.812 TIMING: 5179000 CPU: 13576.9, 0.00259948/step Wall: 13576.9, 0.00259948/step, 3.48113 hours remaining, 207.777344 MB of memory in use. ENERGY: 5179000 618.7924 1906.9684 1815.4173 115.6771 -213364.5285 18450.7997 0.0000 0.0000 34781.4516 -155675.4220 301.1057 -190456.8737 -155581.3055 299.7335 139.7404 176.2804 560967.3395 0.9892 0.9730 PRESSURE: 5180000 5.31548 55.1271 183.26 55.1277 114.905 -115.916 183.26 -115.915 351.437 GPRESSURE: 5180000 69.6789 -95.3972 128.877 227.528 170.276 -129.954 208.914 -79.7161 342.339 PRESSAVG: 5180000 19.3505 0.324318 -6.3548 0.324284 33.5097 -4.2701 -6.35481 -4.2701 -67.6674 GPRESSAVG: 5180000 19.6978 -0.0264161 -6.56582 0.564562 33.4276 -4.07227 -6.01558 -4.18816 -67.8799 TIMING: 5180000 CPU: 13579.5, 0.00260012/step Wall: 13579.5, 0.00260012/step, 3.48127 hours remaining, 207.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5180000 613.8722 1903.4580 1846.5228 118.1908 -213376.6455 18299.5643 0.0000 0.0000 34603.0418 -155991.9957 299.5612 -190595.0375 -155897.2369 298.4799 157.2190 194.0980 560959.0341 -4.9358 -4.9182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5180000 WRITING COORDINATES TO RESTART FILE AT STEP 5180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13585.3 LDB: ============== END OF LOAD BALANCING =============== 13585.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13585.3 LDB: ============= START OF LOAD BALANCING ============== 13585.5 LDB: Largest compute 5785 load 0.026025 is 21.7% of average load 0.119695 LDB: Average compute 0.001369 is 1.1% of average load 0.119695 LDB: TIME 13585.5 LOAD: AVG 0.119695 MAX 0.177012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.605 MB LDB: TIME 13585.5 LOAD: AVG 0.119695 MAX 0.177012 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 13585.5 LOAD: AVG 0.119695 MAX 0.177012 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13585.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13585.5 PRESSURE: 5181000 141.689 -81.7481 51.4183 -81.7487 263.746 -72.432 51.4183 -72.4323 -176.319 GPRESSURE: 5181000 192.359 -84.1841 62.3321 -187.954 252.372 -82.1322 42.419 -80.9796 -110.64 PRESSAVG: 5181000 13.6146 0.403996 6.75485 0.403974 1.00824 -67.5628 6.75486 -67.5628 -1.60465 GPRESSAVG: 5181000 13.8508 0.487213 6.65297 0.346396 0.896077 -67.5925 6.96554 -67.2741 -1.45048 TIMING: 5181000 CPU: 13583.9, 0.00439646/step Wall: 13583.9, 0.00439646/step, 5.88515 hours remaining, 207.644531 MB of memory in use. ENERGY: 5181000 667.5314 1861.8843 1861.7726 107.7726 -212894.2877 18250.4201 0.0000 0.0000 34555.4600 -155589.4468 299.1493 -190144.9068 -155494.1765 298.7666 76.3721 111.3634 561598.0589 4.3394 4.4321 PRESSURE: 5182000 -150.413 2.97615 41.7934 2.97734 -19.9251 6.45438 41.794 6.45473 -46.8606 GPRESSURE: 5182000 -131.393 -60.6668 -38.7004 1.00173 25.8152 71.2059 112.101 -12.9071 -19.7676 PRESSAVG: 5182000 18.0236 -9.89895 -1.65752 -9.89897 -9.59203 -6.11072 -1.65751 -6.11067 -2.34823 GPRESSAVG: 5182000 17.8242 -10.0163 -1.90262 -9.91752 -9.34789 -6.49879 -1.55769 -6.16641 -2.38826 TIMING: 5182000 CPU: 13586.4, 0.00258659/step Wall: 13586.4, 0.00258659/step, 3.46172 hours remaining, 207.812500 MB of memory in use. ENERGY: 5182000 631.4534 1873.6503 1817.2258 107.3065 -212515.4437 17892.2756 0.0000 0.0000 34383.2795 -155810.2526 297.6587 -190193.5321 -155717.0907 299.5683 -72.3994 -41.7819 562216.2263 2.0278 2.0294 PRESSURE: 5183000 -160.017 47.6862 -123.896 47.6856 -49.1841 -325.303 -123.895 -325.303 100.715 GPRESSURE: 5183000 -156.269 21.1146 -158.771 114.886 5.64421 -355.061 -105.713 -280.32 129.758 PRESSAVG: 5183000 5.59651 -2.46149 -0.258236 -2.46147 15.7577 0.637381 -0.258244 0.637431 -28.7514 GPRESSAVG: 5183000 5.41321 -2.07765 -0.526691 -2.17904 16.0735 0.786 -0.348411 0.568189 -28.8957 TIMING: 5183000 CPU: 13589, 0.00258886/step Wall: 13589, 0.00258886/step, 3.46404 hours remaining, 207.992188 MB of memory in use. ENERGY: 5183000 607.2276 1908.6527 1802.6435 104.3729 -212729.3660 18126.4132 0.0000 0.0000 34569.0623 -155610.9939 299.2670 -190180.0562 -155513.2633 299.2373 -36.1622 -6.9557 561306.8551 -2.4657 -2.4697 PRESSURE: 5184000 129.39 147.402 97.1906 147.402 -132.799 -149.551 97.1895 -149.553 16.7113 GPRESSURE: 5184000 141.269 127.231 132.093 238.138 -78.3385 -59.1019 69.8057 -134.697 37.8317 PRESSAVG: 5184000 -10.0702 9.84642 5.91386 9.84645 -1.8748 -16.4444 5.91389 -16.4445 8.7999 GPRESSAVG: 5184000 -9.84737 9.81376 5.92496 9.95116 -2.1335 -16.6932 6.04849 -16.1601 9.11293 TIMING: 5184000 CPU: 13591.6, 0.00259165/step Wall: 13591.6, 0.00259165/step, 3.46705 hours remaining, 207.984375 MB of memory in use. ENERGY: 5184000 646.6842 1897.7341 1829.5405 97.4748 -212822.9503 18280.9453 0.0000 0.0000 34452.9980 -155617.5735 298.2623 -190070.5715 -155520.9212 299.5217 4.4342 33.5875 561558.5447 -1.0484 -0.9560 LDB: ============= START OF LOAD BALANCING ============== 13595.6 LDB: ============== END OF LOAD BALANCING =============== 13595.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13595.6 LDB: ============= START OF LOAD BALANCING ============== 13595.9 LDB: Largest compute 5786 load 0.026382 is 22.0% of average load 0.119782 LDB: Average compute 0.001368 is 1.1% of average load 0.119782 LDB: TIME 13595.9 LOAD: AVG 0.119782 MAX 0.174698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.723 MB LDB: TIME 13595.9 LOAD: AVG 0.119782 MAX 0.174698 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.855 MB LDB: TIME 13595.9 LOAD: AVG 0.119782 MAX 0.174698 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.855 MB LDB: ============== END OF LOAD BALANCING =============== 13595.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13595.9 PRESSURE: 5185000 -64.3628 -17.6309 14.8587 -17.6301 37.5031 -48.202 14.858 -48.2042 -103.848 GPRESSURE: 5185000 -63.5615 -61.62 104.71 -26.2181 53.4493 32.2131 1.22422 -89.9452 -19.627 PRESSAVG: 5185000 3.10073 -0.170276 -4.3652 -0.170235 -11.5848 22.8345 -4.36517 22.8345 12.6587 GPRESSAVG: 5185000 3.32169 -0.434612 -4.38951 -0.23439 -11.5758 22.7845 -3.97866 22.3671 12.5196 TIMING: 5185000 CPU: 13594.2, 0.00260182/step Wall: 13594.2, 0.00260182/step, 3.47993 hours remaining, 207.386719 MB of memory in use. ENERGY: 5185000 625.0632 1933.6456 1807.7227 104.8071 -212692.2955 18029.6650 0.0000 0.0000 34719.3967 -155471.9952 300.5685 -190191.3920 -155362.4127 299.6080 -43.5692 -9.9130 562689.4049 1.3915 1.4218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5185000 WRITING COORDINATES TO RESTART FILE AT STEP 5185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5186000 -150.171 -80.4927 48.709 -80.4923 -175.25 -6.55827 48.7096 -6.55622 105.808 GPRESSURE: 5186000 -163.559 -55.5254 107.87 -86.7065 -114.813 -21.6409 -52.3022 40.2498 146.962 PRESSAVG: 5186000 16.4379 -5.98656 8.40178 -5.98659 -21.7564 12.5362 8.40175 12.5362 -2.61854 GPRESSAVG: 5186000 16.5724 -6.01989 8.84787 -6.0296 -21.8235 12.9943 7.67386 13.0948 -2.65566 TIMING: 5186000 CPU: 13596.8, 0.00259865/step Wall: 13596.8, 0.00259865/step, 3.47497 hours remaining, 207.582031 MB of memory in use. ENERGY: 5186000 647.2506 1902.3838 1792.3924 110.4418 -212778.3041 18046.7942 0.0000 0.0000 34643.5311 -155635.5102 299.9117 -190279.0413 -155542.2000 299.8717 -73.2047 -43.8034 562805.4020 -2.6457 -2.6356 PRESSURE: 5187000 -239.787 -102.467 -67.1191 -102.467 -205.991 -59.4604 -67.1193 -59.4593 -89.1412 GPRESSURE: 5187000 -161.32 -80.2494 -89.8608 -204.228 -199.541 18.2078 -22.4994 -95.9909 -82.7282 PRESSAVG: 5187000 21.3736 -2.76113 -18.0949 -2.76117 10.3985 -32.1548 -18.0949 -32.1548 -16.3612 GPRESSAVG: 5187000 21.3226 -3.16033 -18.3748 -2.38068 10.552 -32.3346 -17.6464 -32.1817 -16.4103 TIMING: 5187000 CPU: 13599.4, 0.00257979/step Wall: 13599.4, 0.00257979/step, 3.44904 hours remaining, 207.582031 MB of memory in use. ENERGY: 5187000 619.6942 1914.3705 1785.4160 105.4668 -212373.4232 17723.7407 0.0000 0.0000 34596.5662 -155628.1687 299.5051 -190224.7349 -155532.0352 299.3146 -178.3064 -147.8629 563679.6271 5.1370 5.1548 PRESSURE: 5188000 80.6265 -121.882 -23.6036 -121.883 310.88 13.5269 -23.6031 13.5268 425.678 GPRESSURE: 5188000 109.241 -114.597 -114.47 -110.764 368.033 48.7849 20.1001 24.4525 447.288 PRESSAVG: 5188000 16.0506 7.57373 5.39052 7.57367 -11.442 -23.0144 5.39053 -23.0143 -0.937283 GPRESSAVG: 5188000 16.2622 8.49659 5.49558 7.21365 -11.5866 -23.4492 5.50847 -23.602 -0.821675 TIMING: 5188000 CPU: 13602, 0.00258239/step Wall: 13602, 0.00258239/step, 3.4518 hours remaining, 207.582031 MB of memory in use. ENERGY: 5188000 642.7825 1908.3668 1850.2779 108.6562 -213346.6668 18535.7697 0.0000 0.0000 34463.6810 -155837.1327 298.3547 -190300.8136 -155752.6032 298.8902 272.3949 308.1873 560436.1980 1.2238 1.2846 LDB: ============= START OF LOAD BALANCING ============== 13606 LDB: ============== END OF LOAD BALANCING =============== 13606 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13606 LDB: ============= START OF LOAD BALANCING ============== 13606.3 LDB: Largest compute 5786 load 0.026399 is 22.1% of average load 0.119699 LDB: Average compute 0.001362 is 1.1% of average load 0.119699 LDB: TIME 13606.3 LOAD: AVG 0.119699 MAX 0.176606 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.73 MB LDB: TIME 13606.3 LOAD: AVG 0.119699 MAX 0.176606 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.73 MB LDB: TIME 13606.3 LOAD: AVG 0.119699 MAX 0.176606 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.73 MB LDB: ============== END OF LOAD BALANCING =============== 13606.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13606.3 PRESSURE: 5189000 194.42 -69.8606 98.9513 -69.8601 -126.755 -52.9179 98.951 -52.9187 -192.318 GPRESSURE: 5189000 225.243 -129.891 34.0883 26.53 -105.847 -65.8525 91.0284 -54.2155 -156.167 PRESSAVG: 5189000 -9.66936 -21.4919 16.0777 -21.4919 20.4565 -4.80247 16.0777 -4.80248 1.51116 GPRESSAVG: 5189000 -9.40753 -21.6644 15.8584 -21.1343 20.3866 -4.36852 15.8088 -4.80151 1.61684 TIMING: 5189000 CPU: 13604.6, 0.00260732/step Wall: 13604.6, 0.00260732/step, 3.48439 hours remaining, 209.265625 MB of memory in use. ENERGY: 5189000 645.9594 1918.6773 1817.8626 103.7330 -212699.1527 17947.4466 0.0000 0.0000 34426.4349 -155839.0390 298.0323 -190265.4739 -155748.0019 299.2601 -41.5510 -12.2568 561783.0085 4.0994 4.1987 PRESSURE: 5190000 -115.235 46.9558 -89.1989 46.9565 -25.0683 118.535 -89.1987 118.536 -57.2579 GPRESSURE: 5190000 -135.597 81.734 -81.3645 82.3808 19.3524 84.3377 -79.9849 49.3859 19.0122 PRESSAVG: 5190000 17.9679 19.0689 22.7513 19.0689 -18.8879 -6.97154 22.7512 -6.97152 9.46454 GPRESSAVG: 5190000 17.9863 19.3034 22.2817 18.6231 -18.8805 -6.87946 23.2104 -7.22888 9.35865 TIMING: 5190000 CPU: 13607.2, 0.00259313/step Wall: 13607.2, 0.00259313/step, 3.46471 hours remaining, 209.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5190000 683.6811 1895.4736 1820.2430 101.6066 -212796.1653 18128.1479 0.0000 0.0000 34389.8354 -155777.1777 297.7154 -190167.0130 -155686.8387 298.7607 -65.8537 -32.4108 562067.3223 2.8482 2.8215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5190000 WRITING COORDINATES TO RESTART FILE AT STEP 5190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5191000 -201.159 72.3928 103.774 72.3926 -14.984 73.6016 103.774 73.6007 -86.6547 GPRESSURE: 5191000 -158.651 34.4598 144.532 44.7082 36.078 76.8121 67.4767 36.205 -75.6134 PRESSAVG: 5191000 -0.416743 -15.0726 28.8619 -15.0726 0.92382 -6.29031 28.8619 -6.29036 4.92291 GPRESSAVG: 5191000 -0.569513 -15.5998 29.402 -14.8149 0.881916 -6.31598 28.544 -6.02382 4.98396 TIMING: 5191000 CPU: 13609.8, 0.00261386/step Wall: 13609.8, 0.00261386/step, 3.49168 hours remaining, 209.460938 MB of memory in use. ENERGY: 5191000 611.7104 1855.4508 1815.0305 92.5772 -213095.4505 18248.1571 0.0000 0.0000 34466.4341 -156006.0904 298.3786 -190472.5245 -155907.8359 299.1321 -100.9325 -66.0622 564451.2547 1.8100 1.7655 PRESSURE: 5192000 -111.983 50.4663 125.076 50.4675 -98.5885 30.151 125.076 30.1513 178.193 GPRESSURE: 5192000 -125.477 124.326 119.326 70.4585 -87.7029 50.4251 128.366 50.8242 268.946 PRESSAVG: 5192000 -14.6691 12.3803 -5.41268 12.3803 25.6982 2.72433 -5.41269 2.72429 -8.54184 GPRESSAVG: 5192000 -14.894 12.7369 -5.29039 12.3016 25.9128 2.65383 -5.73876 2.8499 -8.58261 TIMING: 5192000 CPU: 13612.4, 0.00259481/step Wall: 13612.4, 0.00259481/step, 3.46551 hours remaining, 209.460938 MB of memory in use. ENERGY: 5192000 644.3054 1871.2825 1866.7064 101.6549 -212750.9980 18077.5885 0.0000 0.0000 34405.6589 -155783.8014 297.8524 -190189.4602 -155687.8728 298.8225 -10.7928 18.5888 561534.7799 0.8291 0.8121 LDB: ============= START OF LOAD BALANCING ============== 13616.4 LDB: ============== END OF LOAD BALANCING =============== 13616.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13616.4 LDB: ============= START OF LOAD BALANCING ============== 13616.7 LDB: Largest compute 5785 load 0.026060 is 21.8% of average load 0.119634 LDB: Average compute 0.001355 is 1.1% of average load 0.119634 LDB: TIME 13616.7 LOAD: AVG 0.119634 MAX 0.176575 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.727 MB LDB: TIME 13616.7 LOAD: AVG 0.119634 MAX 0.176575 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: TIME 13616.7 LOAD: AVG 0.119634 MAX 0.176575 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13616.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13616.7 PRESSURE: 5193000 -18.8809 -79.0028 195.541 -79.0031 -171.667 33.0218 195.542 33.0243 133.979 GPRESSURE: 5193000 32.6629 -17.6803 240.593 -140.701 -163.114 41.4478 188.502 1.22918 187.096 PRESSAVG: 5193000 -35.4176 5.30954 24.8625 5.3095 -29.4029 -16.7563 24.8625 -16.7563 50.2524 GPRESSAVG: 5193000 -35.0867 5.54612 24.6929 5.57897 -29.4776 -16.5674 24.732 -16.8554 50.2845 TIMING: 5193000 CPU: 13615, 0.0026077/step Wall: 13615, 0.0026077/step, 3.48201 hours remaining, 205.726562 MB of memory in use. ENERGY: 5193000 613.4057 1869.9830 1837.2683 110.5863 -212604.2777 18047.1987 0.0000 0.0000 34494.0061 -155631.8296 298.6173 -190125.8357 -155540.4509 299.1308 -18.8563 18.8817 562079.3145 -4.8560 -4.7599 PRESSURE: 5194000 -277.018 -40.9789 73.7751 -40.9783 -50.7347 63.8658 73.7749 63.8652 -260.229 GPRESSURE: 5194000 -206.792 -86.1671 98.8143 -33.3053 -56.4825 -7.90015 122.291 109.053 -235.749 PRESSAVG: 5194000 9.02346 4.01742 17.8746 4.0174 3.5618 -20.0654 17.8746 -20.0654 2.91146 GPRESSAVG: 5194000 9.11642 3.6021 18.0762 3.64954 3.44554 -19.859 18.1932 -20.0338 2.96069 TIMING: 5194000 CPU: 13617.6, 0.00259465/step Wall: 13617.6, 0.00259465/step, 3.46386 hours remaining, 205.726562 MB of memory in use. ENERGY: 5194000 678.2915 1864.0110 1813.0535 104.0011 -212674.4866 17997.6083 0.0000 0.0000 34506.6652 -155710.8558 298.7269 -190217.5210 -155620.9388 299.6278 -195.9939 -166.3415 563119.6725 5.1656 5.1742 PRESSURE: 5195000 -42.5058 28.7728 -55.7761 28.772 18.8127 47.5065 -55.7764 47.5058 22.4447 GPRESSURE: 5195000 24.9098 -16.517 -74.9196 25.6463 55.5867 80.8671 -151.276 22.2308 11.5783 PRESSAVG: 5195000 -15.4667 2.04904 14.7958 2.04901 23.8325 -5.35452 14.7958 -5.35452 -12.1393 GPRESSAVG: 5195000 -15.294 2.08315 14.5871 2.2277 23.8644 -5.74374 14.9157 -5.17915 -12.4352 TIMING: 5195000 CPU: 13620.2, 0.00258746/step Wall: 13620.2, 0.00258746/step, 3.45354 hours remaining, 205.726562 MB of memory in use. ENERGY: 5195000 655.2288 1913.5061 1827.8987 116.7859 -212930.8258 18253.1449 0.0000 0.0000 34540.7384 -155623.5230 299.0218 -190164.2614 -155537.6429 299.5449 -0.4161 30.6916 562733.4856 -1.2578 -1.2883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5195000 WRITING COORDINATES TO RESTART FILE AT STEP 5195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5196000 129.875 -126.407 -41.4223 -126.406 95.1495 132.303 -41.4229 132.303 -280.773 GPRESSURE: 5196000 99.4134 -239.433 -59.0512 -111.999 100.782 210.592 -49.3806 114.599 -163.816 PRESSAVG: 5196000 -30.5455 0.0867904 -22.8869 0.0867613 23.6561 -13.1913 -22.8869 -13.1913 28.1691 GPRESSAVG: 5196000 -30.6211 -0.0583675 -23.034 -0.0180053 23.4208 -13.0001 -22.9445 -13.4211 28.4762 TIMING: 5196000 CPU: 13622.9, 0.00273496/step Wall: 13622.9, 0.00273496/step, 3.64965 hours remaining, 205.726562 MB of memory in use. ENERGY: 5196000 668.4921 1921.1730 1819.8883 100.1889 -212980.0733 18232.7066 0.0000 0.0000 34395.6416 -155841.9828 297.7657 -190237.6244 -155751.4662 299.1589 -18.5829 12.1264 563309.0473 7.0932 7.0920 LDB: ============= START OF LOAD BALANCING ============== 13626.9 LDB: ============== END OF LOAD BALANCING =============== 13626.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13626.9 LDB: ============= START OF LOAD BALANCING ============== 13627.2 LDB: Largest compute 5785 load 0.026526 is 22.2% of average load 0.119758 LDB: Average compute 0.001360 is 1.1% of average load 0.119758 LDB: TIME 13627.2 LOAD: AVG 0.119758 MAX 0.173656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.238 MB LDB: TIME 13627.2 LOAD: AVG 0.119758 MAX 0.173656 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.238 MB LDB: TIME 13627.2 LOAD: AVG 0.119758 MAX 0.173656 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.238 MB LDB: ============== END OF LOAD BALANCING =============== 13627.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13627.2 PRESSURE: 5197000 -263.712 -29.967 -45.4218 -29.9671 -112.072 -15.9424 -45.4222 -15.9435 151.452 GPRESSURE: 5197000 -246.584 -45.9697 -131.101 25.8612 -66.8711 -105.184 17.5363 9.69118 175.344 PRESSAVG: 5197000 22.0079 -11.4132 12.7443 -11.4133 -36.5038 0.897907 12.7443 0.897939 26.9399 GPRESSAVG: 5197000 22.0168 -11.4587 12.9157 -11.2525 -36.2514 1.05482 12.3372 0.889126 26.6069 TIMING: 5197000 CPU: 13625.5, 0.00260616/step Wall: 13625.5, 0.00260616/step, 3.47705 hours remaining, 207.460938 MB of memory in use. ENERGY: 5197000 633.8904 1896.6754 1829.2193 101.1800 -212626.5768 18003.1505 0.0000 0.0000 34517.4827 -155644.9784 298.8205 -190162.4611 -155552.0936 299.2633 -74.7772 -46.0368 563470.9932 4.1480 4.1241 PRESSURE: 5198000 -62.973 24.4196 -12.13 24.4187 -46.8003 -97.3511 -12.1291 -97.3505 -54.296 GPRESSURE: 5198000 -48.7951 30.3263 -66.145 -2.26147 33.752 -105.428 -4.65943 -21.7098 -62.2882 PRESSAVG: 5198000 -18.7401 -3.80501 -8.73955 -3.80502 22.4832 17.9246 -8.7396 17.9246 -6.34895 GPRESSAVG: 5198000 -18.8454 -3.43403 -9.2007 -3.88112 22.6664 17.4139 -8.30987 18.1502 -6.3118 TIMING: 5198000 CPU: 13628.1, 0.00258413/step Wall: 13628.1, 0.00258413/step, 3.44694 hours remaining, 207.460938 MB of memory in use. ENERGY: 5198000 641.7590 1885.9677 1819.1904 106.4352 -213067.6857 18144.7960 0.0000 0.0000 34405.7002 -156063.8371 297.8528 -190469.5374 -155971.8393 299.0756 -54.6898 -25.7771 562110.5622 -0.8686 -0.8303 PRESSURE: 5199000 291.163 -177.763 -4.94665 -177.763 68.3505 -0.339943 -4.94677 -0.340144 -268.649 GPRESSURE: 5199000 342.155 -141.805 28.4634 -137.766 89.0016 -46.0632 -48.767 51.7029 -233.333 PRESSAVG: 5199000 0.315188 5.77489 -18.7621 5.77491 3.65355 -3.07622 -18.7621 -3.07621 8.11418 GPRESSAVG: 5199000 0.161223 5.86011 -18.7125 5.72458 3.46462 -2.28716 -18.8083 -3.78276 8.28284 TIMING: 5199000 CPU: 13630.7, 0.00259137/step Wall: 13630.7, 0.00259137/step, 3.45588 hours remaining, 207.472656 MB of memory in use. ENERGY: 5199000 620.0109 1903.8586 1811.4139 100.3753 -213429.5100 18309.5107 0.0000 0.0000 34560.1710 -156124.1696 299.1901 -190684.3406 -156026.4894 298.0836 30.2881 65.9412 560265.8425 4.0276 3.9696 PRESSURE: 5200000 0.0447309 -31.6266 4.21961 -31.6273 166.465 118.66 4.21893 118.659 -123.096 GPRESSURE: 5200000 -3.64815 -84.5734 41.5949 21.6814 167.902 79.1369 6.83982 125.281 -8.02749 PRESSAVG: 5200000 52.3191 5.68767 3.46998 5.68769 -26.2939 3.45686 3.46997 3.4569 -18.9042 GPRESSAVG: 5200000 52.6849 5.46189 4.03507 5.70868 -26.08 2.72627 3.72984 4.12896 -19.2306 TIMING: 5200000 CPU: 13633.3, 0.0025885/step Wall: 13633.3, 0.0025885/step, 3.45133 hours remaining, 207.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5200000 582.8814 1906.8112 1850.1787 101.3809 -213604.0637 18380.0578 0.0000 0.0000 34459.4909 -156323.2628 298.3185 -190782.7537 -156228.4369 297.9355 14.4712 52.0755 559012.4233 2.3737 2.4581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5200000 WRITING COORDINATES TO RESTART FILE AT STEP 5200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13637.3 LDB: ============== END OF LOAD BALANCING =============== 13637.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13637.3 LDB: ============= START OF LOAD BALANCING ============== 13637.6 LDB: Largest compute 5785 load 0.025759 is 21.5% of average load 0.119705 LDB: Average compute 0.001355 is 1.1% of average load 0.119705 LDB: TIME 13637.6 LOAD: AVG 0.119705 MAX 0.173483 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 13637.6 LOAD: AVG 0.119705 MAX 0.173483 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.98 MB LDB: TIME 13637.6 LOAD: AVG 0.119705 MAX 0.173483 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.98 MB LDB: ============== END OF LOAD BALANCING =============== 13637.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13637.6 PRESSURE: 5201000 -122.763 25.5283 -176.248 25.5271 -341.915 -68.0912 -176.249 -68.0915 -191.073 GPRESSURE: 5201000 -166.776 -0.329488 -134.863 20.8288 -236.069 -111.601 -154.315 -24.3613 -156.546 PRESSAVG: 5201000 -7.61091 6.14537 -0.901854 6.14535 1.821 -17.9521 -0.901818 -17.9521 15.53 GPRESSAVG: 5201000 -7.69204 6.11778 -0.749412 6.01653 2.04487 -17.654 -0.985803 -18.2068 15.5034 TIMING: 5201000 CPU: 13635.9, 0.00262452/step Wall: 13635.9, 0.00262452/step, 3.49863 hours remaining, 208.808594 MB of memory in use. ENERGY: 5201000 650.4800 1841.1511 1819.7967 100.9285 -213063.5731 18089.7639 0.0000 0.0000 34451.2914 -156110.1615 298.2475 -190561.4529 -156014.9159 298.1607 -218.5838 -186.4636 563084.7482 3.2467 3.2854 PRESSURE: 5202000 -108.363 50.1624 -5.96218 50.1621 -97.3616 -224.874 -5.96148 -224.874 -175.245 GPRESSURE: 5202000 -60.5063 -25.3884 -7.18961 100.86 -94.2655 -222.228 -147.978 -168.78 -144.426 PRESSAVG: 5202000 -3.21037 37.6018 -12.3147 37.6019 8.7176 10.1188 -12.3147 10.1188 8.02046 GPRESSAVG: 5202000 -3.44058 37.8696 -12.9155 38.0774 8.72057 10.1456 -12.5243 10.0401 7.92757 TIMING: 5202000 CPU: 13638.5, 0.00259221/step Wall: 13638.5, 0.00259221/step, 3.45484 hours remaining, 208.808594 MB of memory in use. ENERGY: 5202000 641.9787 1902.0064 1830.1521 109.3917 -213061.3142 18214.5250 0.0000 0.0000 34386.3875 -155976.8728 297.6856 -190363.2603 -155882.0440 297.5839 -126.9897 -99.7327 563646.3737 4.5092 4.4025 PRESSURE: 5203000 -88.2336 -80.5124 -22.9731 -80.512 -35.4927 60.904 -22.9736 60.9051 -365.088 GPRESSURE: 5203000 -32.1327 -147.145 -32.9628 -51.6758 -26.5907 -0.205407 55.4684 28.5185 -324.304 PRESSAVG: 5203000 12.3522 -17.0734 -28.1789 -17.0734 -8.98636 21.1482 -28.1789 21.1481 17.7305 GPRESSAVG: 5203000 12.3192 -17.1222 -28.294 -17.1343 -9.01916 21.3319 -27.9385 21.3012 17.8365 TIMING: 5203000 CPU: 13641.1, 0.00259187/step Wall: 13641.1, 0.00259187/step, 3.45367 hours remaining, 208.808594 MB of memory in use. ENERGY: 5203000 623.6087 1906.6594 1842.2138 98.4302 -212416.9080 17803.7725 0.0000 0.0000 34469.9912 -155672.2322 298.4094 -190142.2233 -155580.1695 298.4708 -162.9382 -127.6758 564576.0070 7.0321 7.0455 PRESSURE: 5204000 -155.11 -92.9873 -139.069 -92.9869 -131.372 -84.4936 -139.069 -84.4927 -297.665 GPRESSURE: 5204000 -147.325 -2.80911 -163.772 -218.949 -94.359 -93.4361 -29.585 -54.6957 -229.995 PRESSAVG: 5204000 7.83715 7.28187 7.59388 7.28187 39.5023 3.59054 7.59386 3.59049 -46.0771 GPRESSAVG: 5204000 8.24289 7.31111 7.98093 6.8999 39.3069 3.5272 7.37532 3.76353 -46.1521 TIMING: 5204000 CPU: 13643.7, 0.00258953/step Wall: 13643.7, 0.00258953/step, 3.44983 hours remaining, 208.808594 MB of memory in use. ENERGY: 5204000 630.7660 1871.2525 1813.5967 97.3127 -212859.6174 18009.2342 0.0000 0.0000 34600.1102 -155837.3450 299.5358 -190437.4552 -155750.9466 299.2913 -194.7156 -157.2264 563841.2178 0.4208 0.4659 LDB: ============= START OF LOAD BALANCING ============== 13647.7 LDB: ============== END OF LOAD BALANCING =============== 13647.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13647.7 LDB: ============= START OF LOAD BALANCING ============== 13648 LDB: Largest compute 5785 load 0.026800 is 22.4% of average load 0.119715 LDB: Average compute 0.001363 is 1.1% of average load 0.119715 LDB: TIME 13648 LOAD: AVG 0.119715 MAX 0.171042 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.895 MB LDB: TIME 13648 LOAD: AVG 0.119715 MAX 0.171042 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.895 MB LDB: TIME 13648 LOAD: AVG 0.119715 MAX 0.171042 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13648 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13648 PRESSURE: 5205000 120.206 36.5362 5.44085 36.5377 113.004 -27.2334 5.44084 -27.2335 -95.8827 GPRESSURE: 5205000 150.518 -35.719 6.10031 118.942 162.719 4.34198 -61.0573 -7.0037 -65.6631 PRESSAVG: 5205000 -6.0516 -26.7635 -25.7283 -26.7636 32.5626 -14.5248 -25.7283 -14.5248 -19.0884 GPRESSAVG: 5205000 -6.41221 -27.1833 -25.7152 -26.2992 32.9247 -14.4899 -25.7235 -14.6941 -19.0784 TIMING: 5205000 CPU: 13646.3, 0.00260719/step Wall: 13646.3, 0.00260719/step, 3.47263 hours remaining, 208.140625 MB of memory in use. ENERGY: 5205000 587.6410 1890.7579 1824.1152 107.5863 -212775.4120 18122.4070 0.0000 0.0000 34647.7320 -155595.1726 299.9481 -190242.9046 -155496.5930 300.1577 45.7758 82.5248 562524.4401 2.4742 2.4780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5205000 WRITING COORDINATES TO RESTART FILE AT STEP 5205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5206000 -143.228 -192.397 -103.501 -192.398 -165.993 -41.956 -103.5 -41.9553 -239.607 GPRESSURE: 5206000 -141.029 -316.594 -43.7551 5.13761 -88.7515 -17.3908 -128.337 20.5992 -211.778 PRESSAVG: 5206000 -6.85137 -13.9108 26.7185 -13.9108 41.7871 -24.802 26.7186 -24.802 -14.6079 GPRESSAVG: 5206000 -6.83982 -13.304 26.4867 -14.3078 41.9775 -25.0628 26.5838 -24.6738 -14.7824 TIMING: 5206000 CPU: 13648.9, 0.00261534/step Wall: 13648.9, 0.00261534/step, 3.48276 hours remaining, 208.140625 MB of memory in use. ENERGY: 5206000 674.5132 1921.2835 1821.7003 113.7457 -212139.2988 17782.0065 0.0000 0.0000 34587.4014 -155238.6480 299.4258 -189826.0495 -155139.8337 300.2083 -182.9427 -147.1863 562259.2763 6.7759 6.7851 PRESSURE: 5207000 120.639 139.827 101.578 139.827 44.3445 125.942 101.578 125.942 106.087 GPRESSURE: 5207000 155.331 131.517 122.486 90.885 67.2698 83.1045 97.8168 165.669 150.552 PRESSAVG: 5207000 6.17076 -6.11269 10.1715 -6.11267 35.8701 -17.2464 10.1715 -17.2463 -27.0212 GPRESSAVG: 5207000 6.47483 -6.19974 10.4226 -6.08128 35.6676 -17.3696 10.2628 -17.4341 -27.0866 TIMING: 5207000 CPU: 13651.5, 0.00259181/step Wall: 13651.5, 0.00259181/step, 3.45071 hours remaining, 208.140625 MB of memory in use. ENERGY: 5207000 673.3857 1904.9298 1838.1368 112.5313 -212795.3347 18355.3010 0.0000 0.0000 34850.3818 -155060.6683 301.7024 -189911.0501 -154961.0407 301.0335 90.3568 124.3843 563750.9592 5.0065 5.0186 PRESSURE: 5208000 -123.079 67.7505 -25.879 67.7505 -3.38564 55.2016 -25.8786 55.2018 139.196 GPRESSURE: 5208000 -57.9521 40.644 -56.5071 132.307 20.0792 88.2751 10.6777 110.753 159.558 PRESSAVG: 5208000 -0.370117 11.0771 -2.9382 11.0771 36.2439 23.9501 -2.93821 23.9501 -39.7167 GPRESSAVG: 5208000 -0.657247 10.9674 -2.40551 11.2065 36.4749 24.1482 -3.5606 24.1607 -39.6297 TIMING: 5208000 CPU: 13654.1, 0.00259034/step Wall: 13654.1, 0.00259034/step, 3.44803 hours remaining, 208.140625 MB of memory in use. ENERGY: 5208000 641.3711 1887.8159 1824.1382 98.4467 -212938.4672 18283.9048 0.0000 0.0000 34719.1559 -155483.6346 300.5664 -190202.7905 -155391.0669 300.5067 4.2438 40.5618 562328.3619 -1.2810 -1.2707 LDB: ============= START OF LOAD BALANCING ============== 13658.1 LDB: ============== END OF LOAD BALANCING =============== 13658.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13658.1 LDB: ============= START OF LOAD BALANCING ============== 13658.4 LDB: Largest compute 5796 load 0.026462 is 22.1% of average load 0.119737 LDB: Average compute 0.001356 is 1.1% of average load 0.119737 LDB: TIME 13658.4 LOAD: AVG 0.119737 MAX 0.17391 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 13658.4 LOAD: AVG 0.119737 MAX 0.17391 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 13658.4 LOAD: AVG 0.119737 MAX 0.17391 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: ============== END OF LOAD BALANCING =============== 13658.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13658.4 PRESSURE: 5209000 196.284 22.6354 -87.7759 22.6343 -178.199 -47.1521 -87.7766 -47.1533 168.789 GPRESSURE: 5209000 162.498 -57.2036 -146.218 27.5171 -122.067 3.03402 -48.3839 -69.2369 235.259 PRESSAVG: 5209000 2.30965 4.33001 -9.23939 4.33001 29.7157 9.3634 -9.23939 9.36339 -32.812 GPRESSAVG: 5209000 2.39264 4.32174 -9.81266 4.13742 29.8012 9.68081 -8.47209 9.20301 -32.9025 TIMING: 5209000 CPU: 13656.7, 0.00260534/step Wall: 13656.7, 0.00260534/step, 3.46727 hours remaining, 208.007812 MB of memory in use. ENERGY: 5209000 647.2503 1890.4822 1823.0448 118.2603 -212670.4886 18137.0861 0.0000 0.0000 34617.1977 -155437.1671 299.6837 -190054.3649 -155335.3784 299.9981 62.2915 91.8965 561152.0130 -0.2622 -0.2362 PRESSURE: 5210000 -56.5397 -154.796 38.9621 -154.797 93.0548 -77.1172 38.9612 -77.1172 -105.653 GPRESSURE: 5210000 -94.949 -215.334 -38.7581 -66.3208 111.5 -15.6294 71.4503 -109.077 10.5511 PRESSAVG: 5210000 -31.0209 -24.8509 15.9491 -24.8509 28.773 18.5378 15.9491 18.5378 5.84048 GPRESSAVG: 5210000 -30.9162 -24.4421 16.059 -25.1277 28.3073 18.328 15.5153 18.6092 6.15384 TIMING: 5210000 CPU: 13659.3, 0.00259473/step Wall: 13659.3, 0.00259473/step, 3.45243 hours remaining, 208.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5210000 626.4941 1925.5262 1832.6517 112.7102 -212689.0457 18072.7930 0.0000 0.0000 34440.7081 -155678.1625 298.1559 -190118.8705 -155584.9567 299.3092 -23.0461 9.0340 561938.1634 1.1975 1.1816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5210000 WRITING COORDINATES TO RESTART FILE AT STEP 5210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5211000 -62.6486 122.176 -199.99 122.176 -65.9551 153.841 -199.991 153.841 52.8467 GPRESSURE: 5211000 -44.5543 160.684 -141.869 130.337 14.5119 108.039 -212.855 118.664 59.3736 PRESSAVG: 5211000 -25.4849 5.36707 -24.3515 5.36707 17.6039 19.9464 -24.3515 19.9464 3.22355 GPRESSAVG: 5211000 -25.6005 5.21908 -24.1677 5.22073 17.821 20.0645 -23.9942 20.2771 2.83124 TIMING: 5211000 CPU: 13661.9, 0.00265767/step Wall: 13661.9, 0.00265767/step, 3.53544 hours remaining, 208.007812 MB of memory in use. ENERGY: 5211000 675.7164 1871.0373 1825.9619 120.5178 -213138.8358 18424.6578 0.0000 0.0000 34698.1138 -155522.8306 300.3842 -190220.9444 -155425.9711 299.4527 -25.2523 9.7771 565249.5779 -1.5525 -1.6494 PRESSURE: 5212000 13.931 59.5382 20.1969 59.5376 94.657 64.8348 20.1974 64.835 -182.351 GPRESSURE: 5212000 100.415 99.8792 80.135 107.88 99.4124 43.0252 70.9647 103.4 -176.202 PRESSAVG: 5212000 20.018 12.3558 -5.41702 12.3558 -12.9088 -23.76 -5.41705 -23.76 -7.26534 GPRESSAVG: 5212000 20.0009 11.9889 -5.18171 13.0645 -12.8113 -23.5241 -5.49534 -23.4055 -7.49368 TIMING: 5212000 CPU: 13664.5, 0.0025845/step Wall: 13664.5, 0.0025845/step, 3.43739 hours remaining, 208.007812 MB of memory in use. ENERGY: 5212000 656.9169 1868.1343 1835.2303 115.3052 -212544.0264 18055.6218 0.0000 0.0000 34649.6170 -155363.2009 299.9644 -190012.8179 -155269.1711 299.8291 -24.5875 7.8752 562806.8131 -0.0521 -0.1014 LDB: ============= START OF LOAD BALANCING ============== 13668.6 LDB: ============== END OF LOAD BALANCING =============== 13668.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13668.6 LDB: ============= START OF LOAD BALANCING ============== 13668.8 LDB: Largest compute 5796 load 0.027158 is 22.7% of average load 0.119680 LDB: Average compute 0.001364 is 1.1% of average load 0.119680 LDB: TIME 13668.8 LOAD: AVG 0.11968 MAX 0.172497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.789 MB LDB: TIME 13668.8 LOAD: AVG 0.11968 MAX 0.172497 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: TIME 13668.8 LOAD: AVG 0.11968 MAX 0.172497 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: ============== END OF LOAD BALANCING =============== 13668.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13668.8 PRESSURE: 5213000 -187.469 173.433 48.6475 173.433 -249.076 81.8557 48.647 81.8562 71.1546 GPRESSURE: 5213000 -151.967 181.251 53.1388 186.734 -193.353 78.216 39.48 113.072 77.5575 PRESSAVG: 5213000 -4.3987 28.0109 -2.37935 28.0109 8.89711 11.6164 -2.37932 11.6164 4.48479 GPRESSAVG: 5213000 -4.80766 28.1431 -2.52046 27.709 8.74567 11.3231 -2.41462 11.4415 4.80571 TIMING: 5213000 CPU: 13667.1, 0.00260632/step Wall: 13667.1, 0.00260632/step, 3.46569 hours remaining, 209.753906 MB of memory in use. ENERGY: 5213000 641.8536 1838.2962 1804.5852 107.0994 -212252.6111 18089.2935 0.0000 0.0000 34612.3090 -155159.1742 299.6414 -189771.4832 -155065.5104 300.6628 -121.7970 -89.2541 562560.4138 2.9944 2.9146 PRESSURE: 5214000 147.888 -149.413 -172.526 -149.412 61.4409 -171.858 -172.526 -171.857 84.1682 GPRESSURE: 5214000 184.138 -190.053 -103.278 -105.64 84.834 -81.7131 -172.937 -181.693 118.243 PRESSAVG: 5214000 -26.7499 -3.49664 -4.02726 -3.49666 33.211 -6.81051 -4.02723 -6.81053 -5.29491 GPRESSAVG: 5214000 -26.6894 -3.37332 -3.9182 -3.46173 33.3514 -6.39851 -4.12987 -6.94053 -5.40171 TIMING: 5214000 CPU: 13669.7, 0.00259712/step Wall: 13669.7, 0.00259712/step, 3.45272 hours remaining, 209.753906 MB of memory in use. ENERGY: 5214000 632.2184 1891.5835 1816.6910 102.8171 -212699.3948 18160.9190 0.0000 0.0000 34649.8413 -155445.3245 299.9663 -190095.1658 -155352.5140 300.3307 97.8325 129.0716 561449.6531 0.3887 0.4201 PRESSURE: 5215000 82.3967 21.264 7.91872 21.2652 53.4326 -55.4029 7.91985 -55.4022 107.412 GPRESSURE: 5215000 89.4676 -26.3463 -36.0119 59.2749 114.348 31.5687 3.43258 -102.027 147.137 PRESSAVG: 5215000 42.9372 -21.2027 2.26155 -21.2027 -28.3308 0.865393 2.26154 0.865379 -0.742767 GPRESSAVG: 5215000 42.971 -20.7053 1.85968 -21.5367 -28.3117 0.443644 1.94212 0.924271 -0.59986 TIMING: 5215000 CPU: 13672.3, 0.0025888/step Wall: 13672.3, 0.0025888/step, 3.44095 hours remaining, 209.753906 MB of memory in use. ENERGY: 5215000 622.6254 1939.1201 1806.6775 108.1727 -212844.0076 18224.8549 0.0000 0.0000 34470.0159 -155672.5411 298.4096 -190142.5570 -155581.9367 299.3645 81.0804 116.9842 561882.9840 4.6212 4.6865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5215000 WRITING COORDINATES TO RESTART FILE AT STEP 5215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5216000 142.873 6.51739 35.4465 6.51716 -153.258 57.7863 35.4472 57.7878 103.941 GPRESSURE: 5216000 195.244 30.073 -36.8752 -35.4599 -159.509 144.478 -67.2966 77.23 138.776 PRESSAVG: 5216000 8.88527 33.5113 -19.5394 33.5113 -41.6631 5.92884 -19.5394 5.92885 33.507 GPRESSAVG: 5216000 8.99371 33.2444 -19.5856 34.1139 -41.4254 6.15369 -19.1768 5.68238 33.0957 TIMING: 5216000 CPU: 13674.9, 0.00262359/step Wall: 13674.9, 0.00262359/step, 3.48645 hours remaining, 209.753906 MB of memory in use. ENERGY: 5216000 629.6860 1907.1230 1834.3771 113.9346 -212866.6234 18236.7635 0.0000 0.0000 34517.7166 -155627.0226 298.8225 -190144.7392 -155536.3851 299.7476 31.1851 58.1703 562611.5098 0.2431 0.2213 LDB: ============= START OF LOAD BALANCING ============== 13679 LDB: ============== END OF LOAD BALANCING =============== 13679 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13679 LDB: ============= START OF LOAD BALANCING ============== 13679.2 LDB: Largest compute 5796 load 0.026623 is 22.2% of average load 0.119703 LDB: Average compute 0.001361 is 1.1% of average load 0.119703 LDB: TIME 13679.2 LOAD: AVG 0.119703 MAX 0.17809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 13679.2 LOAD: AVG 0.119703 MAX 0.17809 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: TIME 13679.2 LOAD: AVG 0.119703 MAX 0.17809 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: ============== END OF LOAD BALANCING =============== 13679.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13679.2 PRESSURE: 5217000 -52.5863 -41.017 126.875 -41.0183 14.2789 97.5093 126.874 97.5075 -124.411 GPRESSURE: 5217000 8.21109 -40.3607 244.262 22.7686 76.379 106.565 89.5324 39.9886 -151.627 PRESSAVG: 5217000 72.1238 10.2649 11.0962 10.265 -27.692 -2.28544 11.0962 -2.28542 -47.304 GPRESSAVG: 5217000 72.0947 9.95616 11.1762 10.3694 -27.5738 -2.57426 11.0487 -1.91344 -47.359 TIMING: 5217000 CPU: 13677.6, 0.00260489/step Wall: 13677.6, 0.00260489/step, 3.46089 hours remaining, 208.070312 MB of memory in use. ENERGY: 5217000 659.2644 1912.8794 1809.0649 106.5002 -212816.0535 18179.9718 0.0000 0.0000 34333.0761 -155815.2966 297.2241 -190148.3727 -155726.3471 299.2792 -54.2393 -22.3455 562241.4897 -0.9574 -0.9460 PRESSURE: 5218000 64.6259 36.3808 -96.6803 36.381 -46.8605 -174.565 -96.6798 -174.567 -11.7609 GPRESSURE: 5218000 124.907 3.13528 -128.688 -5.84637 33.4242 -62.0087 -124.81 -204.239 -55.2907 PRESSAVG: 5218000 9.08335 -0.0118697 13.9067 -0.0118641 20.3606 -11.6296 13.9066 -11.6296 -22.3652 GPRESSAVG: 5218000 9.21592 0.402934 14.2551 -0.501221 19.746 -11.7509 13.4555 -11.6856 -21.914 TIMING: 5218000 CPU: 13680.1, 0.00258419/step Wall: 13680.1, 0.00258419/step, 3.43266 hours remaining, 208.273438 MB of memory in use. ENERGY: 5218000 608.8331 1824.6803 1856.6106 118.0647 -213003.0543 18235.3695 0.0000 0.0000 34736.9632 -155622.5329 300.7206 -190359.4961 -155530.1232 298.9367 2.0015 34.3468 560859.7065 2.3596 2.3493 PRESSURE: 5219000 180.078 -13.7187 -60.0793 -13.7177 167.475 4.52311 -60.08 4.52446 142.963 GPRESSURE: 5219000 194.655 53.1384 -35.8972 -26.4682 202.633 12.6616 -16.9914 -41.4832 184.535 PRESSAVG: 5219000 -25.1612 -19.4949 6.86858 -19.4949 17.5292 8.80602 6.86856 8.80599 6.86192 GPRESSAVG: 5219000 -25.2413 -19.7628 6.79363 -19.1302 17.8948 9.04612 6.98506 8.46025 6.56688 TIMING: 5219000 CPU: 13682.7, 0.00258254/step Wall: 13682.7, 0.00258254/step, 3.42975 hours remaining, 208.273438 MB of memory in use. ENERGY: 5219000 633.1834 1810.2463 1832.1431 107.0328 -213414.1590 18570.8756 0.0000 0.0000 34608.7467 -155851.9312 299.6106 -190460.6779 -155764.5502 299.4840 163.5053 193.9413 561854.5126 -0.2567 -0.2599 PRESSURE: 5220000 197.36 33.5069 111.158 33.5068 -110.114 -45.3604 111.159 -45.3597 337.193 GPRESSURE: 5220000 275.009 32.1991 116.662 53.5197 -109.273 -50.513 87.6775 -52.1331 369.628 PRESSAVG: 5220000 8.23499 1.82968 38.5294 1.82969 -12.9065 36.4317 38.5294 36.4317 17.4723 GPRESSAVG: 5220000 8.23947 2.13831 38.4884 1.17096 -13.0834 36.6511 38.5144 36.2058 17.6548 TIMING: 5220000 CPU: 13685.3, 0.00259637/step Wall: 13685.3, 0.00259637/step, 3.4474 hours remaining, 208.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5220000 625.6542 1880.6839 1836.2017 99.3492 -213357.4671 18360.4248 0.0000 0.0000 34647.3848 -155907.7684 299.9451 -190555.1533 -155803.0017 298.9880 141.4796 178.4549 560268.2578 4.2669 4.2703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5220000 WRITING COORDINATES TO RESTART FILE AT STEP 5220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13689.9 LDB: ============== END OF LOAD BALANCING =============== 13689.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13689.9 LDB: ============= START OF LOAD BALANCING ============== 13690.2 LDB: Largest compute 5796 load 0.027750 is 23.2% of average load 0.119710 LDB: Average compute 0.001360 is 1.1% of average load 0.119710 LDB: TIME 13690.2 LOAD: AVG 0.11971 MAX 0.172508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 13690.2 LOAD: AVG 0.11971 MAX 0.172508 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: TIME 13690.2 LOAD: AVG 0.11971 MAX 0.172508 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: ============== END OF LOAD BALANCING =============== 13690.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13690.2 PRESSURE: 5221000 137.114 -53.928 -115.11 -53.928 -2.8493 -9.60534 -115.111 -9.60555 196.538 GPRESSURE: 5221000 182.692 -49.1302 -93.6794 -32.0578 7.52358 -10.5583 -90.9548 53.3015 236.627 PRESSAVG: 5221000 -16.2637 6.35892 -10.3397 6.35895 9.65058 -21.3768 -10.3397 -21.3768 2.51855 GPRESSAVG: 5221000 -16.3661 6.0404 -10.2929 6.63836 9.59508 -21.4146 -10.2159 -21.4921 2.35687 TIMING: 5221000 CPU: 13688.5, 0.00315635/step Wall: 13688.5, 0.00315635/step, 4.19005 hours remaining, 208.406250 MB of memory in use. ENERGY: 5221000 641.3972 1879.7432 1833.9475 105.2254 -213482.4301 18522.4753 0.0000 0.0000 34418.7137 -156080.9279 297.9654 -190499.6415 -155983.3248 298.5980 110.2676 142.2809 562663.1243 -1.3649 -1.4714 PRESSURE: 5222000 160.531 -195.826 -156.32 -195.826 167.014 15.0095 -156.321 15.0085 229.78 GPRESSURE: 5222000 217.554 -191.431 -180.908 -152.508 225.031 -90.0005 -122.778 -33.7282 213.941 PRESSAVG: 5222000 23.182 -0.124657 7.60594 -0.124639 -27.3356 -7.70598 7.60592 -7.70602 35.2125 GPRESSAVG: 5222000 23.1731 -0.168028 7.54336 0.0746381 -27.2461 -8.0398 7.43124 -7.59374 35.2535 TIMING: 5222000 CPU: 13691.1, 0.0025962/step Wall: 13691.1, 0.0025962/step, 3.44573 hours remaining, 208.406250 MB of memory in use. ENERGY: 5222000 633.8559 1899.7130 1817.5776 120.9409 -213310.3672 18538.5729 0.0000 0.0000 34345.1516 -155954.5552 297.3286 -190299.7069 -155862.8983 298.4488 185.7750 218.8421 562994.2914 10.3529 10.3935 PRESSURE: 5223000 -142.367 -43.732 -99.5108 -43.7331 -164.694 -165.258 -99.5101 -165.259 41.5195 GPRESSURE: 5223000 -39.7962 21.8307 -53.9063 -48.9445 -174.939 -151.493 -145.377 -180.596 37.7214 PRESSAVG: 5223000 19.9318 36.2561 21.0091 36.2561 -25.7272 12.3505 21.0091 12.3505 10.0753 GPRESSAVG: 5223000 19.9375 36.4263 20.9702 36.3915 -25.6247 12.7601 20.9539 12.2074 9.98067 TIMING: 5223000 CPU: 13693.7, 0.00258698/step Wall: 13693.7, 0.00258698/step, 3.43278 hours remaining, 208.417969 MB of memory in use. ENERGY: 5223000 658.1707 1896.5034 1835.4074 112.8407 -212926.0970 18073.0276 0.0000 0.0000 34418.9243 -155931.2229 297.9673 -190350.1472 -155834.9726 298.7064 -88.5139 -59.0047 562886.8081 1.4266 1.4312 PRESSURE: 5224000 -82.2773 154.611 21.4895 154.611 215.498 5.40707 21.4893 5.40781 -302.402 GPRESSURE: 5224000 -52.589 105.9 77.8092 128.417 197.855 76.7354 -31.6303 -39.8272 -224.193 PRESSAVG: 5224000 -2.42239 7.65083 31.3854 7.65087 15.1314 -39.7569 31.3854 -39.7569 -19.0378 GPRESSAVG: 5224000 -2.49758 7.95637 31.2945 7.27517 15.2515 -40.061 31.208 -39.7076 -18.9158 TIMING: 5224000 CPU: 13696.2, 0.00259385/step Wall: 13696.2, 0.00259385/step, 3.44118 hours remaining, 208.417969 MB of memory in use. ENERGY: 5224000 672.7558 1884.4638 1797.6828 105.4152 -213309.5304 18330.9602 0.0000 0.0000 34664.1297 -155854.1230 300.0900 -190518.2527 -155761.6632 299.0600 -56.3937 -26.3093 562180.0449 -2.1096 -2.0540 LDB: ============= START OF LOAD BALANCING ============== 13700.3 LDB: ============== END OF LOAD BALANCING =============== 13700.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13700.3 LDB: ============= START OF LOAD BALANCING ============== 13700.5 LDB: Largest compute 5785 load 0.025636 is 21.4% of average load 0.119656 LDB: Average compute 0.001358 is 1.1% of average load 0.119656 LDB: TIME 13700.5 LOAD: AVG 0.119656 MAX 0.173595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 13700.5 LOAD: AVG 0.119656 MAX 0.173595 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: TIME 13700.5 LOAD: AVG 0.119656 MAX 0.173595 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: ============== END OF LOAD BALANCING =============== 13700.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13700.5 PRESSURE: 5225000 161.949 -28.5856 83.8622 -28.5853 16.8741 -99.9167 83.8613 -99.9169 -146.166 GPRESSURE: 5225000 144.443 2.80969 -11.2517 -54.474 60.5811 -116.852 128.347 -96.9753 -85.094 PRESSAVG: 5225000 20.7283 13.9849 -8.17755 13.9848 11.0859 -4.32543 -8.17756 -4.32544 -19.9024 GPRESSAVG: 5225000 20.6195 13.483 -7.68206 13.8966 11.5192 -4.26128 -8.00246 -4.19295 -20.1158 TIMING: 5225000 CPU: 13698.8, 0.00259838/step Wall: 13698.8, 0.00259838/step, 3.44647 hours remaining, 208.421875 MB of memory in use. ENERGY: 5225000 646.9737 1827.0983 1818.5880 102.3912 -212875.9862 18242.8547 0.0000 0.0000 34451.8258 -155786.2545 298.2521 -190238.0803 -155693.1482 298.9482 10.8856 39.9766 561801.2193 3.9706 4.0076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5225000 WRITING COORDINATES TO RESTART FILE AT STEP 5225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5226000 -165.474 -24.2553 88.903 -24.2555 -39.1848 23.3679 88.9038 23.3694 71.0658 GPRESSURE: 5226000 -99.3147 -6.69884 171.984 5.17615 -15.4012 81.9637 59.175 35.495 87.4043 PRESSAVG: 5226000 34.8584 -17.3508 13.4824 -17.3508 -15.2228 3.15887 13.4824 3.15889 -16.7858 GPRESSAVG: 5226000 34.6722 -16.6588 12.9595 -17.3116 -15.4812 3.14846 13.6835 3.00708 -16.682 TIMING: 5226000 CPU: 13701.5, 0.00266203/step Wall: 13701.5, 0.00266203/step, 3.53015 hours remaining, 208.421875 MB of memory in use. ENERGY: 5226000 664.0259 1854.8003 1832.2721 112.6983 -212665.1264 18142.3361 0.0000 0.0000 34235.6003 -155823.3934 296.3802 -190058.9937 -155725.7208 298.4924 -44.5311 -9.1039 562952.3892 0.9499 0.8363 PRESSURE: 5227000 253.327 107.03 4.40936 107.03 299.536 59.5132 4.40972 59.5125 115.858 GPRESSURE: 5227000 262.261 63.6259 -12.3067 116.713 308.5 118.969 38.2299 113.99 197.781 PRESSAVG: 5227000 -16.1736 -6.06827 3.00912 -6.06831 42.8036 2.13648 3.00913 2.13652 -6.17372 GPRESSAVG: 5227000 -15.9122 -6.30858 3.34267 -6.10814 42.6416 2.01418 2.64721 2.51857 -6.54932 TIMING: 5227000 CPU: 13704.1, 0.00258606/step Wall: 13704.1, 0.00258606/step, 3.42869 hours remaining, 208.421875 MB of memory in use. ENERGY: 5227000 635.2956 1885.6828 1819.2661 108.0094 -213541.8940 18600.8499 0.0000 0.0000 34797.7993 -155694.9909 301.2472 -190492.7902 -155599.7887 298.4121 222.9073 256.1803 562661.6265 6.8187 6.7267 PRESSURE: 5228000 -224.074 115.711 -170.81 115.711 -50.8533 30.6121 -170.811 30.6124 143.483 GPRESSURE: 5228000 -152.433 146.599 -180.136 100.59 -66.6578 70.2333 -158.652 34.5458 180.112 PRESSAVG: 5228000 17.9143 -8.92566 7.18982 -8.92566 -23.3177 21.5718 7.18986 21.5717 8.53027 GPRESSAVG: 5228000 18.0015 -8.79394 7.43761 -8.49957 -23.2821 21.8262 7.33344 21.2666 8.38774 TIMING: 5228000 CPU: 13706.7, 0.00259094/step Wall: 13706.7, 0.00259094/step, 3.43444 hours remaining, 208.421875 MB of memory in use. ENERGY: 5228000 620.1889 1899.7803 1831.7973 100.4696 -213087.3911 18191.8619 0.0000 0.0000 34398.8666 -156044.4265 297.7936 -190443.2931 -155955.7284 298.4541 -43.8150 -12.9932 561331.8875 1.0423 1.0357 LDB: ============= START OF LOAD BALANCING ============== 13710.7 LDB: ============== END OF LOAD BALANCING =============== 13710.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13710.7 LDB: ============= START OF LOAD BALANCING ============== 13711 LDB: Largest compute 5785 load 0.028197 is 23.6% of average load 0.119716 LDB: Average compute 0.001362 is 1.1% of average load 0.119716 LDB: TIME 13711 LOAD: AVG 0.119716 MAX 0.172227 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 13711 LOAD: AVG 0.119716 MAX 0.172227 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: TIME 13711 LOAD: AVG 0.119716 MAX 0.172227 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: ============== END OF LOAD BALANCING =============== 13711 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13711 PRESSURE: 5229000 113.159 41.4427 18.4971 41.4432 153.943 196.871 18.4957 196.87 -78.6494 GPRESSURE: 5229000 158.027 29.2857 19.3883 -49.8658 181.985 177.26 38.1827 248.621 -55.5486 PRESSAVG: 5229000 13.2286 1.31903 -21.4889 1.31902 -7.48997 1.24755 -21.489 1.24756 7.01359 GPRESSAVG: 5229000 13.0125 1.01936 -21.5207 1.00715 -7.66783 1.24427 -21.7042 1.20612 7.11587 TIMING: 5229000 CPU: 13709.3, 0.00261516/step Wall: 13709.3, 0.00261516/step, 3.46581 hours remaining, 208.730469 MB of memory in use. ENERGY: 5229000 641.0716 1903.7774 1833.1750 103.4354 -213009.8894 18232.2509 0.0000 0.0000 34686.1921 -155609.9870 300.2810 -190296.1791 -155514.9120 299.0459 62.8176 94.8211 561876.6868 4.2508 4.1535 PRESSURE: 5230000 60.6607 -103.39 12.5308 -103.389 -209.86 -25.754 12.5302 -25.7531 12.0056 GPRESSURE: 5230000 134.864 -149.301 33.9004 -108.851 -187.848 22.9468 119.097 -109.9 12.8323 PRESSAVG: 5230000 17.7557 3.86449 -37.6575 3.86452 -11.7247 15.4042 -37.6575 15.4042 0.151455 GPRESSAVG: 5230000 17.8523 3.50248 -37.6503 4.15214 -11.7897 15.4957 -37.4331 15.6016 0.119109 TIMING: 5230000 CPU: 13711.9, 0.00259897/step Wall: 13711.9, 0.00259897/step, 3.44363 hours remaining, 208.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5230000 658.5743 1902.4072 1825.4018 106.8522 -213296.9232 18381.4397 0.0000 0.0000 34619.6868 -155802.5612 299.7053 -190422.2480 -155711.2268 299.7484 -45.7312 -13.3841 562198.4224 2.0608 2.0606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5230000 WRITING COORDINATES TO RESTART FILE AT STEP 5230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5231000 -55.1096 -42.7568 46.6381 -42.7564 103.622 36.3705 46.6379 36.3719 -227.595 GPRESSURE: 5231000 -31.444 -29.4596 -3.65318 -97.5389 150.058 -15.3165 121.311 59.7631 -193.253 PRESSAVG: 5231000 38.2099 -17.7543 29.7626 -17.7543 7.11519 11.7118 29.7626 11.7118 -26.3633 GPRESSAVG: 5231000 38.3001 -17.7514 29.4183 -18.0228 7.41035 11.4742 29.6508 11.3296 -26.5355 TIMING: 5231000 CPU: 13714.5, 0.00264902/step Wall: 13714.5, 0.00264902/step, 3.50922 hours remaining, 208.730469 MB of memory in use. ENERGY: 5231000 638.7949 1905.9917 1816.0511 96.5961 -212640.7947 17953.0040 0.0000 0.0000 34601.8366 -155628.5202 299.5508 -190230.3568 -155534.0122 299.1144 -59.6942 -24.8795 562142.0255 6.3206 6.3917 PRESSURE: 5232000 92.9406 -50.7537 -17.395 -50.7529 -87.6436 -10.831 -17.3951 -10.8314 43.1974 GPRESSURE: 5232000 157.496 -151.248 42.2697 -69.1518 -47.0666 18.4356 -74.507 -42.1746 46.4975 PRESSAVG: 5232000 1.52472 14.8911 -10.8411 14.8911 -2.90187 2.20066 -10.8411 2.20069 6.27398 GPRESSAVG: 5232000 1.45555 15.1398 -10.2372 15.114 -3.21235 2.32231 -11.3402 2.20969 6.4527 TIMING: 5232000 CPU: 13717.1, 0.00259537/step Wall: 13717.1, 0.00259537/step, 3.43742 hours remaining, 208.730469 MB of memory in use. ENERGY: 5232000 631.3928 1896.5941 1828.5244 101.3888 -212825.9869 18261.8581 0.0000 0.0000 34592.7067 -155513.5221 299.4717 -190106.2287 -155412.8360 299.8213 16.1648 52.3089 563462.2159 1.6323 1.5653 LDB: ============= START OF LOAD BALANCING ============== 13721.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13721.2 LDB: =============== DONE WITH MIGRATION ================ 13721.2 LDB: ============= START OF LOAD BALANCING ============== 13721.4 LDB: Largest compute 5785 load 0.026331 is 22.0% of average load 0.119690 LDB: Average compute 0.001360 is 1.1% of average load 0.119690 LDB: TIME 13721.4 LOAD: AVG 0.11969 MAX 0.175673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.988 MB LDB: TIME 13721.4 LOAD: AVG 0.11969 MAX 0.175673 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: TIME 13721.4 LOAD: AVG 0.11969 MAX 0.175673 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13721.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13721.4 PRESSURE: 5233000 -101.872 -41.1577 137.843 -41.1572 -67.7982 6.55416 137.843 6.5538 -118.512 GPRESSURE: 5233000 -31.0264 -22.4948 173.57 -77.7735 -38.2432 -9.05922 123.103 -25.2382 -123.754 PRESSAVG: 5233000 10.0703 -2.006 5.9565 -2.00601 21.8204 -27.931 5.95649 -27.931 -33.2093 GPRESSAVG: 5233000 9.98008 -1.89575 5.41616 -1.8581 21.8973 -27.9709 6.89402 -28.0152 -33.2695 TIMING: 5233000 CPU: 13719.8, 0.00261379/step Wall: 13719.8, 0.00261379/step, 3.4611 hours remaining, 208.988281 MB of memory in use. ENERGY: 5233000 644.3806 1954.6733 1820.0117 109.4756 -212651.6854 18008.1349 0.0000 0.0000 34787.9060 -155327.1033 301.1616 -190115.0093 -155232.5771 300.8774 -96.0606 -64.3413 561908.3005 -0.4396 -0.4641 PRESSURE: 5234000 39.4231 132.532 -110.723 132.531 -179.329 89.6039 -110.722 89.6039 -139.168 GPRESSURE: 5234000 69.1451 146.599 -44.0768 162.59 -170.527 126.987 -158.246 77.3582 -74.7199 PRESSAVG: 5234000 -9.32175 -21.4459 3.59397 -21.4459 3.38851 38.0328 3.59399 38.0328 -2.42236 GPRESSAVG: 5234000 -9.44757 -21.909 3.2943 -21.352 2.91718 37.8497 2.94206 38.4872 -2.01739 TIMING: 5234000 CPU: 13722.4, 0.00260411/step Wall: 13722.4, 0.00260411/step, 3.44756 hours remaining, 209.191406 MB of memory in use. ENERGY: 5234000 653.1702 1910.2878 1826.0036 111.6433 -212560.7467 17945.7643 0.0000 0.0000 34882.5794 -155231.2981 301.9812 -190113.8775 -155131.6230 300.8020 -93.0248 -58.7006 563490.0173 -2.7852 -2.8493 PRESSURE: 5235000 68.129 176.319 37.5546 176.321 -178.776 -3.05451 37.5553 -3.05362 27.5539 GPRESSURE: 5235000 103.331 178.83 20.3185 201.604 -117.559 -65.6072 -6.88254 -23.0548 19.8823 PRESSAVG: 5235000 38.2734 -5.04453 3.35621 -5.04455 8.38112 11.3519 3.35621 11.3519 -43.5425 GPRESSAVG: 5235000 38.1901 -4.81266 3.32798 -5.18929 8.41015 11.4107 4.01169 10.9243 -43.8944 TIMING: 5235000 CPU: 13725, 0.00259941/step Wall: 13725, 0.00259941/step, 3.44061 hours remaining, 209.191406 MB of memory in use. ENERGY: 5235000 631.0535 1912.4046 1839.6991 106.9853 -212905.7071 18237.2441 0.0000 0.0000 34390.3139 -155788.0067 297.7196 -190178.3206 -155696.1199 299.6969 -27.6977 1.8848 563571.6353 1.0374 0.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5235000 WRITING COORDINATES TO RESTART FILE AT STEP 5235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5236000 2.17097 6.79452 150.365 6.79383 -191.175 -120.881 150.365 -120.881 -74.1702 GPRESSURE: 5236000 -31.6493 8.25463 196.724 14.8241 -106.373 -59.3023 177.449 -147.172 -31.8972 PRESSAVG: 5236000 -15.9549 34.8042 -2.14146 34.8042 22.7682 13.5749 -2.14149 13.575 12.6367 GPRESSAVG: 5236000 -16.0434 34.6804 -1.67406 34.8823 22.5457 13.8944 -2.6683 13.6889 12.9856 TIMING: 5236000 CPU: 13727.6, 0.00261757/step Wall: 13727.6, 0.00261757/step, 3.46392 hours remaining, 209.191406 MB of memory in use. ENERGY: 5236000 701.6194 1850.9305 1836.3966 108.4648 -212846.8803 18062.5991 0.0000 0.0000 34463.0299 -155823.8400 298.3491 -190286.8700 -155736.5603 299.3310 -87.7248 -56.6399 562432.0307 6.4834 6.4960 LDB: ============= START OF LOAD BALANCING ============== 13731.6 LDB: ============== END OF LOAD BALANCING =============== 13731.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13731.6 LDB: ============= START OF LOAD BALANCING ============== 13731.9 LDB: Largest compute 5785 load 0.025832 is 21.6% of average load 0.119748 LDB: Average compute 0.001354 is 1.1% of average load 0.119748 LDB: TIME 13731.9 LOAD: AVG 0.119748 MAX 0.176512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.195 MB LDB: TIME 13731.9 LOAD: AVG 0.119748 MAX 0.176512 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.195 MB LDB: TIME 13731.9 LOAD: AVG 0.119748 MAX 0.176512 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13731.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13731.9 PRESSURE: 5237000 -283.553 -61.1448 106.406 -61.1449 -53.9708 31.5886 106.406 31.5892 9.20942 GPRESSURE: 5237000 -245.962 -118.194 97.9747 -71.8952 1.9676 -24.9127 27.8498 -25.0127 12.408 PRESSAVG: 5237000 13.7064 14.9463 6.6298 14.9463 -17.416 33.3327 6.6298 33.3327 18.4411 GPRESSAVG: 5237000 13.3127 15.3443 6.43988 14.9404 -17.0518 33.266 6.95463 33.1972 18.4824 TIMING: 5237000 CPU: 13730.2, 0.0026125/step Wall: 13730.2, 0.0026125/step, 3.45648 hours remaining, 209.703125 MB of memory in use. ENERGY: 5237000 635.2249 1865.6137 1826.7733 96.1165 -212895.2302 18057.1949 0.0000 0.0000 34527.7599 -155886.5471 298.9095 -190414.3070 -155789.1410 299.5184 -109.4380 -77.1954 562786.9606 4.9105 4.9144 PRESSURE: 5238000 40.4862 35.7349 66.0379 35.7356 -61.1401 -99.7622 66.0374 -99.7625 40.1281 GPRESSURE: 5238000 147.25 6.55691 33.6886 134.665 -51.0669 -105.462 75.267 -88.8277 30.0459 PRESSAVG: 5238000 -8.99044 3.66973 -26.9135 3.66972 23.9156 -12.2347 -26.9135 -12.2347 -16.1657 GPRESSAVG: 5238000 -8.52327 3.19548 -26.4858 3.97789 23.8327 -12.4394 -27.0898 -12.3966 -16.3293 TIMING: 5238000 CPU: 13732.8, 0.00259695/step Wall: 13732.8, 0.00259695/step, 3.43519 hours remaining, 209.976562 MB of memory in use. ENERGY: 5238000 642.2569 1858.1950 1835.3101 103.0112 -212723.2936 18136.0766 0.0000 0.0000 34513.1416 -155635.3021 298.7829 -190148.4437 -155535.2974 298.6329 6.4914 42.0764 560873.9157 -0.4135 -0.3399 PRESSURE: 5239000 139.965 -31.88 -132.144 -31.8802 -72.8508 -102.231 -132.145 -102.231 75.1761 GPRESSURE: 5239000 179.203 36.1011 -70.9298 -35.0432 -57.3793 -110.291 -101.306 -82.7698 117.065 PRESSAVG: 5239000 20.0862 -41.2465 -0.249467 -41.2465 5.3469 -8.83283 -0.249476 -8.83279 -6.34596 GPRESSAVG: 5239000 19.7913 -41.1101 -0.195573 -41.5761 5.18324 -8.45673 -0.390828 -8.21259 -6.28821 TIMING: 5239000 CPU: 13735.4, 0.00259639/step Wall: 13735.4, 0.00259639/step, 3.43373 hours remaining, 209.976562 MB of memory in use. ENERGY: 5239000 637.5042 1885.3971 1833.6948 92.2528 -212796.9175 18178.6326 0.0000 0.0000 34710.6051 -155458.8310 300.4924 -190169.4361 -155368.0203 299.7039 47.4302 79.6298 561623.7363 6.3624 6.2288 PRESSURE: 5240000 208.108 103.919 44.8171 103.918 88.21 5.27163 44.8168 5.27093 -33.673 GPRESSURE: 5240000 234.169 91.0274 112.271 139.74 101.858 37.7039 72.7841 -37.5634 32.4868 PRESSAVG: 5240000 24.6823 -14.9521 11.1757 -14.9521 -8.88674 -25.4907 11.1757 -25.4907 -5.22143 GPRESSAVG: 5240000 24.6799 -14.8028 11.3875 -15.2363 -8.87859 -25.857 11.1038 -25.7457 -5.16625 TIMING: 5240000 CPU: 13738, 0.00259561/step Wall: 13738, 0.00259561/step, 3.43197 hours remaining, 209.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5240000 639.1081 1902.9530 1821.9243 106.2654 -213157.3142 18349.1976 0.0000 0.0000 34561.1472 -155776.7185 299.1985 -190337.8657 -155682.0653 299.3051 87.5484 122.8379 561204.1344 3.5247 3.5450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5240000 WRITING COORDINATES TO RESTART FILE AT STEP 5240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13742.1 LDB: ============== END OF LOAD BALANCING =============== 13742.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13742.1 LDB: ============= START OF LOAD BALANCING ============== 13742.3 LDB: Largest compute 5785 load 0.026939 is 22.5% of average load 0.119676 LDB: Average compute 0.001357 is 1.1% of average load 0.119676 LDB: TIME 13742.3 LOAD: AVG 0.119676 MAX 0.174528 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 13742.3 LOAD: AVG 0.119676 MAX 0.174528 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: TIME 13742.3 LOAD: AVG 0.119676 MAX 0.174528 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: ============== END OF LOAD BALANCING =============== 13742.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13742.3 PRESSURE: 5241000 -14.2075 -30.2221 -70.4455 -30.2215 35.4173 31.3241 -70.4461 31.324 47.5556 GPRESSURE: 5241000 68.284 -74.5094 -55.5775 -23.0099 75.9751 55.0015 -15.789 148.041 33.9301 PRESSAVG: 5241000 19.9726 -0.292121 -4.856 -0.292148 9.64738 1.83136 -4.85599 1.83135 -46.7948 GPRESSAVG: 5241000 20.0751 -0.587228 -5.30008 -0.168304 9.72336 2.63914 -4.3649 1.85922 -46.8775 TIMING: 5241000 CPU: 13740.6, 0.00266799/step Wall: 13740.6, 0.00266799/step, 3.52693 hours remaining, 208.218750 MB of memory in use. ENERGY: 5241000 690.2299 1925.8644 1832.8481 113.5997 -212640.0336 18135.9016 0.0000 0.0000 34450.4176 -155491.1722 298.2399 -189941.5898 -155393.2478 299.4432 22.9218 59.3964 562680.7190 -5.7249 -5.6930 PRESSURE: 5242000 -81.406 -110.34 -47.9862 -110.339 55.4521 -106.878 -47.9867 -106.878 123.718 GPRESSURE: 5242000 -90.8809 -80.1934 -113.81 -112.822 97.7216 -158.822 17.4211 -85.5333 196.383 PRESSAVG: 5242000 -2.92161 -13.5443 -4.49371 -13.5443 -25.0367 -11.6017 -4.49369 -11.6016 32.1891 GPRESSAVG: 5242000 -2.76957 -13.4973 -4.67357 -13.046 -24.6716 -12.1407 -5.03117 -11.3574 31.997 TIMING: 5242000 CPU: 13743.2, 0.00259047/step Wall: 13743.2, 0.00259047/step, 3.42374 hours remaining, 208.421875 MB of memory in use. ENERGY: 5242000 629.0303 1894.5827 1826.6011 107.9539 -213122.0974 18163.5984 0.0000 0.0000 34718.1464 -155782.1846 300.5577 -190500.3311 -155692.2446 299.6877 32.5881 67.7412 560911.8228 1.4102 1.5186 PRESSURE: 5243000 -221.716 -59.3355 -218.41 -59.335 -66.6251 37.7118 -218.411 37.7123 -190.423 GPRESSURE: 5243000 -175.89 -21.5655 -181.017 -49.8757 -24.838 21.2585 -155.627 100.771 -192.413 PRESSAVG: 5243000 -41.1385 33.4089 8.44171 33.4089 28.4635 9.39254 8.4417 9.39254 10.8722 GPRESSAVG: 5243000 -41.0209 33.6853 9.08733 32.8582 28.3227 9.51342 8.40849 9.0858 11.108 TIMING: 5243000 CPU: 13745.8, 0.00259455/step Wall: 13745.8, 0.00259455/step, 3.42841 hours remaining, 208.421875 MB of memory in use. ENERGY: 5243000 637.4515 1936.4708 1831.5067 97.8490 -212641.0661 17895.4582 0.0000 0.0000 34282.3619 -155959.9679 296.7850 -190242.3298 -155866.0541 298.7437 -159.5880 -131.0469 561659.6070 -0.6009 -0.5301 PRESSURE: 5244000 -148.614 -124.165 82.6017 -124.165 15.9287 142.737 82.6015 142.738 -57.5007 GPRESSURE: 5244000 -106.682 -115.561 64.4197 -83.3986 50.1073 135.571 161.273 168.347 -30.8847 PRESSAVG: 5244000 -13.7018 5.03395 1.21836 5.03392 14.6598 9.42226 1.21836 9.42223 -3.4675 GPRESSAVG: 5244000 -13.5951 4.98804 1.21493 5.33957 14.6768 9.05679 1.38999 9.85858 -3.39639 TIMING: 5244000 CPU: 13748.4, 0.00259384/step Wall: 13748.4, 0.00259384/step, 3.42675 hours remaining, 208.421875 MB of memory in use. ENERGY: 5244000 608.1651 1862.0175 1871.4701 106.0618 -212717.0424 18049.9627 0.0000 0.0000 34371.3443 -155848.0208 297.5554 -190219.3651 -155761.4619 298.3939 -63.3954 -29.1531 564366.4763 -0.8365 -0.7716 LDB: ============= START OF LOAD BALANCING ============== 13752.5 LDB: ============== END OF LOAD BALANCING =============== 13752.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13752.5 LDB: ============= START OF LOAD BALANCING ============== 13752.7 LDB: Largest compute 5785 load 0.027427 is 22.9% of average load 0.119653 LDB: Average compute 0.001361 is 1.1% of average load 0.119653 LDB: TIME 13752.7 LOAD: AVG 0.119653 MAX 0.173671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 13752.7 LOAD: AVG 0.119653 MAX 0.173671 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: TIME 13752.7 LOAD: AVG 0.119653 MAX 0.173671 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: ============== END OF LOAD BALANCING =============== 13752.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13752.7 PRESSURE: 5245000 56.5003 88.3239 72.0893 88.3239 -149.591 -4.34997 72.0894 -4.3511 -239.838 GPRESSURE: 5245000 77.8106 162.469 40.8098 83.0055 -129.052 -25.7675 66.7226 -30.0036 -181.241 PRESSAVG: 5245000 21.6453 -11.8786 30.0767 -11.8786 -11.1045 4.03423 30.0767 4.03424 -1.46859 GPRESSAVG: 5245000 21.592 -11.6323 30.0265 -11.6653 -10.9161 4.0635 29.9305 3.65252 -1.31548 TIMING: 5245000 CPU: 13751, 0.00261409/step Wall: 13751, 0.00261409/step, 3.45278 hours remaining, 207.765625 MB of memory in use. ENERGY: 5245000 612.0655 1890.9690 1857.3046 109.9352 -212729.7075 18005.0121 0.0000 0.0000 34574.3643 -155680.0568 299.3129 -190254.4211 -155580.6446 298.7963 -110.9764 -77.4941 563543.8159 3.0241 3.1201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5245000 WRITING COORDINATES TO RESTART FILE AT STEP 5245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5246000 -113.664 85.3451 -7.16896 85.3451 -57.485 75.5895 -7.16763 75.5896 -102.146 GPRESSURE: 5246000 -68.9834 79.1517 -3.16561 96.6043 -43.9132 109.765 -48.7944 7.14928 -60.8725 PRESSAVG: 5246000 -2.36857 -19.0293 17.8739 -19.0294 19.5393 25.7242 17.8739 25.7241 -24.3727 GPRESSAVG: 5246000 -2.17827 -19.6379 18.0529 -19.0928 19.3031 25.6703 17.7825 25.9477 -24.3284 TIMING: 5246000 CPU: 13753.7, 0.00263503/step Wall: 13753.7, 0.00263503/step, 3.47971 hours remaining, 208.046875 MB of memory in use. ENERGY: 5246000 663.0283 1872.4202 1852.8355 106.0784 -212908.3527 18117.7863 0.0000 0.0000 34457.2267 -155838.9773 298.2989 -190296.2040 -155744.2607 298.6953 -91.0983 -57.9230 561981.9732 -2.4007 -2.4012 PRESSURE: 5247000 -100.977 -160.589 184.262 -160.587 -49.9637 100.714 184.263 100.713 -128.829 GPRESSURE: 5247000 -77.6157 -165.491 114.785 -42.6445 -26.0138 80.7487 117.379 104.989 -82.4252 PRESSAVG: 5247000 6.99939 -29.0654 4.47674 -29.0654 -5.46096 -1.26027 4.47674 -1.26023 10.8841 GPRESSAVG: 5247000 6.81583 -28.7313 4.21381 -29.3256 -5.0336 -1.29956 4.50203 -1.33256 10.7351 TIMING: 5247000 CPU: 13756.3, 0.00259423/step Wall: 13756.3, 0.00259423/step, 3.4251 hours remaining, 208.046875 MB of memory in use. ENERGY: 5247000 615.1742 1866.1939 1802.0220 104.7986 -212870.8253 18167.5644 0.0000 0.0000 34541.7232 -155773.3491 299.0304 -190315.0722 -155672.4251 298.7478 -93.2568 -62.0183 564493.0453 4.1408 4.1724 PRESSURE: 5248000 39.757 -57.2952 -90.6846 -57.2946 -55.8289 -3.71323 -90.6848 -3.71302 -133.765 GPRESSURE: 5248000 77.1733 -54.6812 -102.821 -45.0254 8.37339 26.6395 -67.6466 -50.8428 -138.528 PRESSAVG: 5248000 -0.386619 13.4188 -19.4744 13.4188 -13.264 -7.22369 -19.4744 -7.22371 0.967731 GPRESSAVG: 5248000 0.0119894 13.5586 -19.3685 12.9927 -13.5006 -6.81362 -19.1146 -7.36852 1.0812 TIMING: 5248000 CPU: 13758.9, 0.00259455/step Wall: 13758.9, 0.00259455/step, 3.4248 hours remaining, 208.046875 MB of memory in use. ENERGY: 5248000 661.4827 1905.0266 1863.5526 122.0345 -213158.3375 18397.7932 0.0000 0.0000 34678.3421 -155530.1059 300.2131 -190208.4480 -155435.0804 299.0133 -49.9457 -17.6605 564166.2148 -4.2276 -4.1358 LDB: ============= START OF LOAD BALANCING ============== 13762.9 LDB: ============== END OF LOAD BALANCING =============== 13762.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13762.9 LDB: ============= START OF LOAD BALANCING ============== 13763.2 LDB: Largest compute 5786 load 0.026861 is 22.4% of average load 0.119767 LDB: Average compute 0.001355 is 1.1% of average load 0.119767 LDB: TIME 13763.2 LOAD: AVG 0.119767 MAX 0.175779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.449 MB LDB: TIME 13763.2 LOAD: AVG 0.119767 MAX 0.175779 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: TIME 13763.2 LOAD: AVG 0.119767 MAX 0.175779 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: ============== END OF LOAD BALANCING =============== 13763.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13763.2 PRESSURE: 5249000 -173.358 -51.721 30.7671 -51.7213 -236.487 85.0264 30.7668 85.0274 -278.814 GPRESSURE: 5249000 -186.893 35.4076 -4.2691 18.0951 -111.965 224.096 84.484 -20.0616 -286.009 PRESSAVG: 5249000 21.6802 -22.2166 0.108831 -22.2167 14.3022 -0.523494 0.108863 -0.523438 -40.5819 GPRESSAVG: 5249000 21.5293 -22.1813 -0.0164803 -21.7815 14.4389 -0.9719 0.0675744 -0.295824 -40.2843 TIMING: 5249000 CPU: 13761.5, 0.00260677/step Wall: 13761.5, 0.00260677/step, 3.44022 hours remaining, 207.804688 MB of memory in use. ENERGY: 5249000 654.4387 1914.7959 1816.0413 101.6730 -212491.9749 17760.7576 0.0000 0.0000 34595.5096 -155648.7588 299.4960 -190244.2684 -155553.3276 299.3745 -229.5530 -194.9554 563122.5995 -1.5331 -1.4387 PRESSURE: 5250000 -106.998 116.904 -26.5966 116.904 -22.8687 -80.1653 -26.5963 -80.1643 -32.7033 GPRESSURE: 5250000 -82.3398 111.199 -26.1705 137.683 -16.8452 -33.096 -89.6253 -33.3473 30.6281 PRESSAVG: 5250000 -11.5003 27.2809 -29.3707 27.2809 28.9197 -24.1139 -29.3707 -24.1139 -18.5022 GPRESSAVG: 5250000 -11.759 26.9952 -29.7803 27.5396 28.7885 -24.1983 -29.8075 -24.1065 -18.3104 TIMING: 5250000 CPU: 13764.1, 0.00259399/step Wall: 13764.1, 0.00259399/step, 3.42262 hours remaining, 207.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5250000 650.0760 1880.5389 1821.6604 100.6837 -213168.6948 18160.6745 0.0000 0.0000 34458.4513 -156096.6100 298.3095 -190555.0613 -156011.0068 298.0637 -54.1899 -22.8523 561841.1773 -0.3609 -0.4270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5250000 WRITING COORDINATES TO RESTART FILE AT STEP 5250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5251000 189.858 48.0238 -242.868 48.0239 -89.1698 -61.5544 -242.867 -61.5535 50.6029 GPRESSURE: 5251000 219.522 19.0723 -95.6724 79.52 16.799 22.8337 -333.94 -76.585 22.3891 PRESSAVG: 5251000 -15.9654 -15.78 -3.52473 -15.78 35.6483 5.44548 -3.52471 5.4455 -25.6145 GPRESSAVG: 5251000 -15.9087 -15.1351 -3.06939 -15.9206 35.3633 5.63674 -3.56197 4.80039 -25.5125 TIMING: 5251000 CPU: 13766.7, 0.00260337/step Wall: 13766.7, 0.00260337/step, 3.43428 hours remaining, 207.804688 MB of memory in use. ENERGY: 5251000 635.0299 1883.6470 1837.0501 93.6098 -213485.3716 18395.9873 0.0000 0.0000 34447.8801 -156192.1674 298.2179 -190640.0474 -156095.2204 298.1693 50.4303 86.2366 560939.3424 -1.9772 -2.0193 PRESSURE: 5252000 -34.8574 -66.3554 1.6798 -66.3544 -62.8824 -210.777 1.67961 -210.776 -127.493 GPRESSURE: 5252000 -34.4468 -70.2005 -7.8385 -36.0433 -20.034 -226.252 -31.6096 -216.08 -66.0703 PRESSAVG: 5252000 18.2859 -21.2152 -11.5009 -21.2151 -11.229 -21.3851 -11.5009 -21.3851 -7.38309 GPRESSAVG: 5252000 18.4147 -21.7358 -11.7819 -21.5559 -11.1382 -21.5154 -11.3198 -21.2567 -7.29338 TIMING: 5252000 CPU: 13769.3, 0.00259407/step Wall: 13769.3, 0.00259407/step, 3.42129 hours remaining, 207.804688 MB of memory in use. ENERGY: 5252000 616.8560 1862.9264 1846.5647 117.1075 -213172.3707 18147.3994 0.0000 0.0000 34663.1542 -155918.3625 300.0816 -190581.5167 -155828.3818 298.4027 -75.0775 -40.1837 563445.8815 -0.1087 -0.0056 LDB: ============= START OF LOAD BALANCING ============== 13773.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13773.3 LDB: =============== DONE WITH MIGRATION ================ 13773.3 LDB: ============= START OF LOAD BALANCING ============== 13773.5 LDB: Largest compute 5785 load 0.027538 is 23.0% of average load 0.119649 LDB: Average compute 0.001361 is 1.1% of average load 0.119649 LDB: TIME 13773.6 LOAD: AVG 0.119649 MAX 0.169407 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.473 MB LDB: TIME 13773.6 LOAD: AVG 0.119649 MAX 0.169407 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: TIME 13773.6 LOAD: AVG 0.119649 MAX 0.169407 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: ============== END OF LOAD BALANCING =============== 13773.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13773.6 PRESSURE: 5253000 -22.8978 -60.5669 -208.857 -60.567 128.154 -57.2884 -208.857 -57.2901 -121.421 GPRESSURE: 5253000 21.736 -66.8942 -153.611 -30.0122 167.016 -19.8431 -214.803 -129.552 -99.9804 PRESSAVG: 5253000 13.9428 5.07063 -3.26347 5.07062 -6.99381 -5.99006 -3.26349 -5.99006 6.00397 GPRESSAVG: 5253000 14.0127 5.32541 -3.33417 5.11634 -6.93865 -6.34051 -3.38519 -5.67024 5.65802 TIMING: 5253000 CPU: 13771.9, 0.00260699/step Wall: 13771.9, 0.00260699/step, 3.43761 hours remaining, 210.332031 MB of memory in use. ENERGY: 5253000 634.0706 1864.3980 1833.7576 113.2222 -213014.6533 18196.9470 0.0000 0.0000 34610.9924 -155761.2654 299.6300 -190372.2578 -155668.5045 298.6798 -5.3884 29.5907 562069.3680 4.3177 4.2440 PRESSURE: 5254000 20.2653 -8.70674 122.813 -8.70574 32.9919 -2.18584 122.813 -2.1865 124.432 GPRESSURE: 5254000 41.1066 1.58098 95.8692 -59.2135 36.0795 11.4357 180.913 -7.40684 184.949 PRESSAVG: 5254000 -1.25532 16.4556 -15.8928 16.4557 28.9473 -10.3354 -15.8929 -10.3354 -24.5429 GPRESSAVG: 5254000 -1.59858 16.2179 -15.8078 16.7743 29.032 -10.2714 -16.0967 -10.5785 -24.2666 TIMING: 5254000 CPU: 13774.5, 0.00259626/step Wall: 13774.5, 0.00259626/step, 3.42274 hours remaining, 210.332031 MB of memory in use. ENERGY: 5254000 648.4924 1864.9383 1851.1950 104.7739 -213132.8061 18402.0861 0.0000 0.0000 34436.7453 -155824.5750 298.1216 -190261.3203 -155733.6580 298.8527 59.2296 87.3783 560761.7707 1.0497 1.0556 PRESSURE: 5255000 -20.9256 18.525 -176.057 18.5249 -84.3787 163.23 -176.057 163.229 -185.915 GPRESSURE: 5255000 -36.8476 -20.5644 -237.397 44.1415 -47.6403 63.6972 -81.774 240.285 -106.237 PRESSAVG: 5255000 -21.2621 0.463813 5.45416 0.463797 14.249 7.73658 5.45417 7.73659 3.90506 GPRESSAVG: 5255000 -20.9446 0.600156 5.5319 0.0900898 14.3035 7.71587 5.49353 7.5748 3.95076 TIMING: 5255000 CPU: 13777.1, 0.00259054/step Wall: 13777.1, 0.00259054/step, 3.41447 hours remaining, 210.332031 MB of memory in use. ENERGY: 5255000 652.4176 1909.4004 1843.6824 110.5348 -213159.5812 18116.8045 0.0000 0.0000 34538.9221 -155987.8195 299.0061 -190526.7416 -155883.9575 298.6804 -97.0731 -63.5748 562028.7148 -1.0360 -0.8968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5255000 WRITING COORDINATES TO RESTART FILE AT STEP 5255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5256000 -125.47 -145.541 76.6379 -145.541 -253.475 25.7795 76.6377 25.7785 -166.501 GPRESSURE: 5256000 -122.794 -215.237 91.8147 -94.5283 -196.651 45.7285 8.46596 30.2077 -126.528 PRESSAVG: 5256000 -17.1619 -24.4171 12.7463 -24.4171 27.8162 -9.63872 12.7463 -9.63874 -4.52318 GPRESSAVG: 5256000 -16.9221 -24.8092 13.1516 -24.1191 27.7708 -9.80153 12.7842 -9.42312 -4.41979 TIMING: 5256000 CPU: 13779.7, 0.00267855/step Wall: 13779.7, 0.00267855/step, 3.52974 hours remaining, 210.457031 MB of memory in use. ENERGY: 5256000 626.2982 1888.6413 1833.0912 122.1393 -212855.1520 17921.1270 0.0000 0.0000 34468.4765 -155995.3786 298.3962 -190463.8551 -155897.8725 298.7253 -181.8152 -148.6576 562868.6644 2.0437 2.1430 LDB: ============= START OF LOAD BALANCING ============== 13783.8 LDB: ============== END OF LOAD BALANCING =============== 13783.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13783.8 LDB: ============= START OF LOAD BALANCING ============== 13784 LDB: Largest compute 5796 load 0.025255 is 21.1% of average load 0.119679 LDB: Average compute 0.001361 is 1.1% of average load 0.119679 LDB: TIME 13784 LOAD: AVG 0.119679 MAX 0.174722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.195 MB LDB: TIME 13784 LOAD: AVG 0.119679 MAX 0.174722 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.195 MB LDB: TIME 13784 LOAD: AVG 0.119679 MAX 0.174722 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13784 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13784 PRESSURE: 5257000 -131.604 -18.1131 133.057 -18.1131 -110.682 -56.5922 133.058 -56.5928 63.0407 GPRESSURE: 5257000 -88.5243 49.4348 165.717 61.7753 -29.775 -85.8054 144.36 43.1134 42.3561 PRESSAVG: 5257000 15.8171 -16.4096 1.98979 -16.4096 -28.4119 5.13584 1.98979 5.13585 23.5185 GPRESSAVG: 5257000 15.77 -16.1311 1.52595 -16.6141 -28.1559 4.96285 2.27707 5.45352 23.4956 TIMING: 5257000 CPU: 13782.3, 0.00260594/step Wall: 13782.3, 0.00260594/step, 3.43333 hours remaining, 207.195312 MB of memory in use. ENERGY: 5257000 651.7460 1827.1074 1800.3947 97.8810 -212868.9041 18092.2929 0.0000 0.0000 34677.6607 -155721.8215 300.2072 -190399.4822 -155627.9010 299.3987 -59.7486 -25.3144 562371.7440 3.6412 3.7032 PRESSURE: 5258000 8.60157 68.1481 59.5138 68.1474 22.369 86.3013 59.5139 86.3009 -594.677 GPRESSURE: 5258000 -23.1294 3.68117 78.8125 25.9276 6.99852 208.414 78.1238 -3.01477 -450.765 PRESSAVG: 5258000 36.5442 9.96118 -10.6142 9.96117 6.70903 26.4449 -10.6142 26.4449 -49.2169 GPRESSAVG: 5258000 36.2309 9.82498 -10.4278 9.75871 6.77162 26.607 -10.7709 25.4935 -49.1797 TIMING: 5258000 CPU: 13784.9, 0.00259315/step Wall: 13784.9, 0.00259315/step, 3.41575 hours remaining, 207.195312 MB of memory in use. ENERGY: 5258000 649.2176 1894.1922 1835.0288 119.3759 -212657.2664 17782.8863 0.0000 0.0000 34609.7597 -155766.8060 299.6193 -190376.5656 -155675.9980 298.9058 -187.9021 -155.6320 563458.7073 -1.9879 -2.0591 PRESSURE: 5259000 190.205 5.92652 -92.697 5.92592 65.8639 -55.5553 -92.6978 -55.5532 -8.30091 GPRESSURE: 5259000 218.181 -86.9779 -140.974 84.787 129.148 -134.548 -99.5963 -49.5401 -7.69206 PRESSAVG: 5259000 -2.15675 -27.164 15.7974 -27.164 11.975 -15.9224 15.7974 -15.9224 -12.4121 GPRESSAVG: 5259000 -2.14409 -27.1882 15.833 -27.0346 12.0388 -16.0332 16.0071 -15.3484 -12.2724 TIMING: 5259000 CPU: 13787.5, 0.00259097/step Wall: 13787.5, 0.00259097/step, 3.41216 hours remaining, 207.195312 MB of memory in use. ENERGY: 5259000 618.3739 1875.1031 1840.1005 108.9481 -213191.3746 18189.1228 0.0000 0.0000 34563.7048 -155996.0214 299.2206 -190559.7262 -155899.1708 298.9281 82.5893 113.2122 560255.9634 -0.8646 -0.7926 PRESSURE: 5260000 -145.345 23.552 -331.71 23.5527 12.9617 -96.237 -331.71 -96.2379 83.8831 GPRESSURE: 5260000 -89.9765 -9.84705 -364.573 29.1541 94.4325 -54.2526 -256.911 -38.677 45.9322 PRESSAVG: 5260000 20.1398 -6.75541 -21.0085 -6.75539 2.6562 10.9893 -21.0085 10.9893 -16.903 GPRESSAVG: 5260000 20.1653 -6.55209 -20.7723 -6.99935 2.7686 11.2666 -21.4154 11.1986 -16.9107 TIMING: 5260000 CPU: 13790.1, 0.00258784/step Wall: 13790.1, 0.00258784/step, 3.40733 hours remaining, 207.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5260000 643.0801 1905.8927 1823.1955 109.4507 -212869.4239 18154.7839 0.0000 0.0000 34625.1106 -155607.9104 299.7522 -190233.0210 -155507.8241 298.5768 -16.1666 16.7961 562226.3295 1.9643 2.0077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5260000 WRITING COORDINATES TO RESTART FILE AT STEP 5260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13795 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13795 LDB: =============== DONE WITH MIGRATION ================ 13795 LDB: ============= START OF LOAD BALANCING ============== 13795.3 LDB: Largest compute 5785 load 0.029425 is 24.6% of average load 0.119709 LDB: Average compute 0.001365 is 1.1% of average load 0.119709 LDB: TIME 13795.3 LOAD: AVG 0.119709 MAX 0.17251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.988 MB LDB: TIME 13795.3 LOAD: AVG 0.119709 MAX 0.17251 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: TIME 13795.3 LOAD: AVG 0.119709 MAX 0.17251 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: ============== END OF LOAD BALANCING =============== 13795.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13795.3 PRESSURE: 5261000 -105.464 125.343 -112.979 125.344 -195.994 -59.0729 -112.978 -59.0718 -70.8072 GPRESSURE: 5261000 -62.1553 74.576 -80.0667 190.413 -155.202 -86.3057 -143.083 -29.5042 -61.4622 PRESSAVG: 5261000 -23.5243 2.0622 11.3782 2.0622 18.0344 -5.04568 11.3782 -5.04563 13.7775 GPRESSAVG: 5261000 -23.6527 1.92975 11.2657 2.76515 18.0178 -5.80554 11.5392 -5.48103 13.7852 TIMING: 5261000 CPU: 13793.6, 0.00349655/step Wall: 13793.6, 0.00349655/step, 4.60281 hours remaining, 208.015625 MB of memory in use. ENERGY: 5261000 659.9868 1878.1555 1839.7858 99.4650 -212532.7320 18027.8947 0.0000 0.0000 34487.5941 -155539.8501 298.5618 -190027.4442 -155445.9811 299.8850 -124.0883 -92.9398 563848.9391 2.7625 2.7168 PRESSURE: 5262000 44.6594 -4.84921 -14.3603 -4.849 -156.844 128.949 -14.3605 128.949 -107.578 GPRESSURE: 5262000 77.7854 49.2583 -70.9498 29.2676 -114.219 172.464 64.038 71.4378 -80.0261 PRESSAVG: 5262000 -0.337133 1.03521 27.566 1.03518 -0.420095 0.162071 27.5659 0.162018 -1.28251 GPRESSAVG: 5262000 -0.119596 1.26212 27.6758 0.689436 -0.644268 0.475536 27.4025 0.119034 -1.21063 TIMING: 5262000 CPU: 13796.2, 0.00259355/step Wall: 13796.2, 0.00259355/step, 3.41339 hours remaining, 208.015625 MB of memory in use. ENERGY: 5262000 633.2073 1897.2542 1850.1329 102.0118 -212864.4014 18145.2971 0.0000 0.0000 34756.3356 -155480.1625 300.8883 -190236.4981 -155386.2860 299.8704 -73.2542 -38.8200 563028.5599 -0.6799 -0.6582 PRESSURE: 5263000 265.244 98.3449 24.8056 98.3449 -252.677 -69.7181 24.8065 -69.7175 -247.362 GPRESSURE: 5263000 253.202 206.033 6.61164 50.2491 -182.969 24.7653 27.8354 -144.766 -201.363 PRESSAVG: 5263000 -10.9794 1.67585 7.69713 1.67581 6.69057 25.1017 7.69714 25.1017 -7.79536 GPRESSAVG: 5263000 -11.08 1.87391 7.57567 1.8103 6.9056 24.8214 7.41801 25.3999 -7.79932 TIMING: 5263000 CPU: 13798.8, 0.00260148/step Wall: 13798.8, 0.00260148/step, 3.42312 hours remaining, 208.015625 MB of memory in use. ENERGY: 5263000 665.5604 1891.1946 1859.6276 111.0849 -212500.1357 17911.9837 0.0000 0.0000 34723.4960 -155337.1885 300.6040 -190060.6845 -155239.9426 299.8048 -78.2648 -43.7103 561312.2452 -4.0281 -3.9912 PRESSURE: 5264000 -50.9337 57.1366 -238.891 57.1372 -43.8345 165.333 -238.892 165.331 -296.342 GPRESSURE: 5264000 -37.459 27.9272 -154.487 24.5978 -29.4667 105.259 -264.371 256.614 -230.805 PRESSAVG: 5264000 -15.0122 -2.65352 -37.3121 -2.65357 18.7294 4.27662 -37.3121 4.27665 -19.9036 GPRESSAVG: 5264000 -14.8914 -2.88532 -37.173 -2.49907 18.6429 4.78934 -36.9859 4.3796 -20.1717 TIMING: 5264000 CPU: 13801.4, 0.00259484/step Wall: 13801.4, 0.00259484/step, 3.41366 hours remaining, 208.015625 MB of memory in use. ENERGY: 5264000 621.8253 1895.0521 1829.2363 103.8245 -212197.8472 17771.5794 0.0000 0.0000 34332.1422 -155644.1874 297.2160 -189976.3297 -155543.3904 299.5761 -130.3702 -99.2436 561886.7270 -5.3955 -5.4734 LDB: ============= START OF LOAD BALANCING ============== 13805.4 LDB: ============== END OF LOAD BALANCING =============== 13805.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13805.4 LDB: ============= START OF LOAD BALANCING ============== 13805.7 LDB: Largest compute 5785 load 0.027738 is 23.2% of average load 0.119659 LDB: Average compute 0.001360 is 1.1% of average load 0.119659 LDB: TIME 13805.7 LOAD: AVG 0.119659 MAX 0.17054 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.785 MB LDB: TIME 13805.7 LOAD: AVG 0.119659 MAX 0.17054 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.855 MB LDB: TIME 13805.7 LOAD: AVG 0.119659 MAX 0.17054 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.855 MB LDB: ============== END OF LOAD BALANCING =============== 13805.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13805.7 PRESSURE: 5265000 -230.115 -51.1195 -75.5992 -51.1194 8.61037 -100.716 -75.5983 -100.716 23.9438 GPRESSURE: 5265000 -197.962 -87.3694 -42.4521 -36.0169 18.2165 -86.4308 -79.4176 -73.226 76.2873 PRESSAVG: 5265000 0.423315 5.96337 -41.49 5.96341 -17.6068 18.6966 -41.49 18.6966 21.5006 GPRESSAVG: 5265000 0.143932 5.87898 -42.0437 6.05798 -17.9341 18.5313 -41.1388 18.7085 22.0995 TIMING: 5265000 CPU: 13804, 0.00260995/step Wall: 13804, 0.00260995/step, 3.43281 hours remaining, 208.074219 MB of memory in use. ENERGY: 5265000 614.0445 1830.1675 1848.8985 123.3142 -213356.7983 18234.8043 0.0000 0.0000 34714.8246 -155990.7448 300.5289 -190705.5694 -155889.9967 298.6029 -65.8537 -34.4860 561154.9323 1.4390 1.4364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5265000 WRITING COORDINATES TO RESTART FILE AT STEP 5265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5266000 -22.6564 -100.56 -130.895 -100.561 -29.9221 98.3735 -130.896 98.3728 41.8027 GPRESSURE: 5266000 -63.9869 -157.649 35.105 -135.065 58.6943 22.522 -148.857 88.5675 98.3513 PRESSAVG: 5266000 -6.29057 -0.347304 17.1334 -0.347335 3.90228 30.8969 17.1334 30.8969 16.214 GPRESSAVG: 5266000 -6.2579 -0.161835 16.9867 -0.133183 4.08443 30.5135 17.0824 31.1183 15.827 TIMING: 5266000 CPU: 13806.9, 0.002916/step Wall: 13806.9, 0.002916/step, 3.83454 hours remaining, 208.277344 MB of memory in use. ENERGY: 5266000 619.2355 1859.0225 1839.6672 99.0590 -213336.4634 18460.3298 0.0000 0.0000 34298.7700 -156160.3794 296.9271 -190459.1495 -156062.0417 298.2875 -3.5919 31.0196 563694.2427 4.6086 4.5512 PRESSURE: 5267000 -227.176 109.462 -60.2178 109.461 -150.832 59.5054 -60.2174 59.5071 -11.6631 GPRESSURE: 5267000 -160.659 145.599 -33.3047 2.40263 -165.865 81.3363 -65.522 51.826 41.4032 PRESSAVG: 5267000 -41.2578 3.3368 -4.9823 3.3368 30.828 -28.1477 -4.98237 -28.1477 18.4438 GPRESSAVG: 5267000 -41.3676 3.22973 -4.49122 3.19143 31.0259 -28.1746 -4.914 -28.2481 18.4557 TIMING: 5267000 CPU: 13809.5, 0.00259146/step Wall: 13809.5, 0.00259146/step, 3.40705 hours remaining, 208.277344 MB of memory in use. ENERGY: 5267000 629.8218 1866.2744 1801.9189 116.8923 -213128.1910 18091.1664 0.0000 0.0000 34435.5758 -156186.5414 298.1114 -190622.1172 -156086.5168 297.6876 -129.8902 -95.0402 563192.2087 2.6714 2.7047 PRESSURE: 5268000 -94.1137 -175.584 -1.07392 -175.585 -38.5957 -57.4383 -1.07361 -57.4385 -69.0774 GPRESSURE: 5268000 -39.4589 -169.885 32.9035 -231.64 8.86578 -54.9773 5.32461 -119.759 -73.3601 PRESSAVG: 5268000 8.42427 6.06478 -21.6186 6.06479 -23.8901 32.8951 -21.6186 32.8951 26.2424 GPRESSAVG: 5268000 8.58301 5.91967 -21.7229 6.26797 -24.2482 32.5614 -22.2306 32.8975 26.6726 TIMING: 5268000 CPU: 13812.1, 0.00258859/step Wall: 13812.1, 0.00258859/step, 3.40256 hours remaining, 208.277344 MB of memory in use. ENERGY: 5268000 626.0821 1879.8859 1847.5832 100.3463 -213064.8521 18158.2038 0.0000 0.0000 34625.5216 -155827.2292 299.7558 -190452.7507 -155724.8114 298.4426 -67.2622 -34.6511 561904.4865 3.5922 3.6691 LDB: ============= START OF LOAD BALANCING ============== 13816.1 LDB: ============== END OF LOAD BALANCING =============== 13816.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13816.1 LDB: ============= START OF LOAD BALANCING ============== 13816.4 LDB: Largest compute 5785 load 0.026889 is 22.4% of average load 0.119798 LDB: Average compute 0.001357 is 1.1% of average load 0.119798 LDB: TIME 13816.4 LOAD: AVG 0.119798 MAX 0.17276 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.016 MB LDB: TIME 13816.4 LOAD: AVG 0.119798 MAX 0.17276 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.258 MB LDB: TIME 13816.4 LOAD: AVG 0.119798 MAX 0.17276 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.258 MB LDB: ============== END OF LOAD BALANCING =============== 13816.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13816.4 PRESSURE: 5269000 46.7887 -44.4183 -11.0546 -44.4192 -109.301 31.0924 -11.0546 31.0907 -89.978 GPRESSURE: 5269000 99.6928 -78.7156 33.9971 28.7995 -111.56 69.7162 67.7373 72.3851 -46.8882 PRESSAVG: 5269000 3.6707 -30.4871 -13.6062 -30.4871 0.0355891 -25.7847 -13.6062 -25.7846 -13.2513 GPRESSAVG: 5269000 3.53319 -30.62 -13.2591 -30.7226 0.292984 -25.4348 -13.1226 -26.1009 -13.3436 TIMING: 5269000 CPU: 13814.7, 0.00260046/step Wall: 13814.7, 0.00260046/step, 3.41744 hours remaining, 208.750000 MB of memory in use. ENERGY: 5269000 672.1197 1891.9000 1811.0939 99.2608 -212929.9024 18211.1421 0.0000 0.0000 34451.6944 -155792.6915 298.2510 -190244.3860 -155695.9269 299.0615 -50.8300 -19.5851 562524.0075 -3.1817 -3.1725 PRESSURE: 5270000 54.8741 55.52 33.1654 55.5205 -310.999 -96.2396 33.1654 -96.2394 -234.512 GPRESSURE: 5270000 -0.193538 66.193 43.9801 41.6402 -237.967 -45.53 71.4612 -159.456 -150.553 PRESSAVG: 5270000 17.5245 9.70219 -13.8275 9.7022 -37.1867 -4.96699 -13.8274 -4.96699 31.2709 GPRESSAVG: 5270000 17.642 9.73604 -13.9462 10.142 -37.4234 -4.7883 -13.6821 -4.82502 31.0802 TIMING: 5270000 CPU: 13817.3, 0.00258472/step Wall: 13817.3, 0.00258472/step, 3.39604 hours remaining, 208.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5270000 634.2869 1937.0408 1826.4028 106.0422 -212604.2393 17935.3404 0.0000 0.0000 34591.1430 -155573.9832 299.4582 -190165.1262 -155479.6209 299.9829 -163.5457 -129.5713 561422.3457 3.8696 3.7663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5270000 WRITING COORDINATES TO RESTART FILE AT STEP 5270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5271000 -275.876 13.622 141.585 13.6216 39.0441 39.9712 141.586 39.9706 48.6605 GPRESSURE: 5271000 -183.933 30.5307 114.739 7.58556 -4.63658 5.64116 133.884 -6.39634 104.927 PRESSAVG: 5271000 -24.1965 -0.164853 -0.111434 -0.164884 17.6176 6.1429 -0.111477 6.14289 4.22816 GPRESSAVG: 5271000 -24.1546 -0.38016 -0.0388966 -0.578055 17.4433 6.5204 0.0906328 6.37053 4.29791 TIMING: 5271000 CPU: 13820, 0.00270969/step Wall: 13820, 0.00270969/step, 3.55948 hours remaining, 208.750000 MB of memory in use. ENERGY: 5271000 601.2629 1896.7656 1825.6425 111.6153 -213078.4192 18077.8799 0.0000 0.0000 34678.5003 -155886.7526 300.2144 -190565.2528 -155787.6090 299.3802 -62.7237 -27.8808 561227.3074 -0.7836 -0.8045 PRESSURE: 5272000 -118.631 -223.173 -39.805 -223.174 -26.7817 -107.27 -39.8038 -107.268 -166.721 GPRESSURE: 5272000 -40.1838 -281.531 -42.2157 -121.279 -65.0224 -155.524 -10.0594 -23.9717 -118.472 PRESSAVG: 5272000 5.41487 -16.4755 8.76501 -16.4755 22.5313 -10.0298 8.76501 -10.0298 -9.54989 GPRESSAVG: 5272000 5.36218 -16.4054 8.77764 -16.0508 22.3101 -10.4609 8.41092 -9.98533 -9.41059 TIMING: 5272000 CPU: 13822.6, 0.00259207/step Wall: 13822.6, 0.00259207/step, 3.40425 hours remaining, 208.750000 MB of memory in use. ENERGY: 5272000 666.0866 1918.1721 1829.3719 112.5304 -212816.2872 17983.2120 0.0000 0.0000 34467.9881 -155838.9260 298.3920 -190306.9141 -155748.7147 298.8081 -104.0445 -74.5594 561145.9108 6.1321 6.0872 LDB: ============= START OF LOAD BALANCING ============== 13826.6 LDB: ============== END OF LOAD BALANCING =============== 13826.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13826.6 LDB: ============= START OF LOAD BALANCING ============== 13826.9 LDB: Largest compute 5796 load 0.026436 is 22.1% of average load 0.119706 LDB: Average compute 0.001362 is 1.1% of average load 0.119706 LDB: TIME 13826.9 LOAD: AVG 0.119706 MAX 0.173609 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.191 MB LDB: TIME 13826.9 LOAD: AVG 0.119706 MAX 0.173609 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: TIME 13826.9 LOAD: AVG 0.119706 MAX 0.173609 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13826.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13826.9 PRESSURE: 5273000 132.326 -21.0701 38.5609 -21.0694 120.943 24.9213 38.5618 24.9214 228.649 GPRESSURE: 5273000 180.691 21.5149 -41.5313 -41.1997 162.451 29.2992 46.2406 -0.420057 232.975 PRESSAVG: 5273000 -33.663 -14.2417 16.7215 -14.2417 39.1931 -17.1426 16.7215 -17.1427 -16.5215 GPRESSAVG: 5273000 -33.5514 -14.4136 16.3973 -14.7602 39.4097 -17.0135 17.0626 -17.2868 -16.8165 TIMING: 5273000 CPU: 13825.2, 0.00260859/step Wall: 13825.2, 0.00260859/step, 3.42522 hours remaining, 208.218750 MB of memory in use. ENERGY: 5273000 655.6629 1889.9598 1851.6121 109.9740 -213286.7746 18362.9102 0.0000 0.0000 34628.5645 -155788.0911 299.7821 -190416.6557 -155684.7300 299.0313 160.6392 192.0390 560924.8991 -3.6638 -3.6528 PRESSURE: 5274000 124.369 -139.887 43.9015 -139.888 37.923 15.4602 43.902 15.4614 -218.768 GPRESSURE: 5274000 153.692 -88.3573 17.7199 -210.437 40.0072 -79.0434 80.6328 101.131 -153.974 PRESSAVG: 5274000 6.24849 8.83366 -8.85514 8.83365 -14.5457 -27.3968 -8.85517 -27.3968 -3.50802 GPRESSAVG: 5274000 6.06414 9.4678 -8.40768 8.53494 -14.5711 -27.333 -9.19323 -27.7806 -3.34626 TIMING: 5274000 CPU: 13827.8, 0.00259326/step Wall: 13827.8, 0.00259326/step, 3.40438 hours remaining, 208.218750 MB of memory in use. ENERGY: 5274000 671.0641 1911.2265 1834.0776 121.5138 -212903.0367 18164.8245 0.0000 0.0000 34492.9921 -155707.3382 298.6085 -190200.3303 -155613.3971 298.7202 -18.8253 13.2416 561755.1829 -3.9351 -3.9511 PRESSURE: 5275000 -409.351 71.3199 -62.5366 71.3188 -33.5155 -112.845 -62.5365 -112.845 -296.946 GPRESSURE: 5275000 -369.052 138.189 -107.588 7.57483 24.9823 -121.673 -36.525 -32.2379 -305.498 PRESSAVG: 5275000 -7.54351 18.2533 0.575126 18.2532 23.2639 -9.70511 0.575096 -9.70513 -16.3536 GPRESSAVG: 5275000 -7.5108 18.0128 0.0998515 18.4615 22.8941 -9.66829 0.807088 -9.72876 -16.2379 TIMING: 5275000 CPU: 13830.4, 0.0025881/step Wall: 13830.4, 0.0025881/step, 3.39689 hours remaining, 208.218750 MB of memory in use. ENERGY: 5275000 657.0101 1871.5977 1815.5962 102.0973 -212475.6799 17795.2475 0.0000 0.0000 34417.7397 -155816.3912 297.9570 -190234.1309 -155726.1709 299.1357 -246.6042 -216.5223 562734.9764 -0.2111 -0.2849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5275000 WRITING COORDINATES TO RESTART FILE AT STEP 5275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5276000 199.88 39.863 83.6725 39.8633 -91.2661 117.29 83.6723 117.29 -24.1233 GPRESSURE: 5276000 233.629 36.2821 160.035 158.467 -47.8031 129.599 42.753 121.796 8.40468 PRESSAVG: 5276000 12.6461 2.12417 35.807 2.12417 -1.94506 -2.76187 35.807 -2.76189 -13.7273 GPRESSAVG: 5276000 12.7299 2.27278 36.3602 1.70944 -1.78849 -3.19879 35.6102 -2.59096 -14.1199 TIMING: 5276000 CPU: 13833, 0.00266738/step Wall: 13833, 0.00266738/step, 3.5002 hours remaining, 208.218750 MB of memory in use. ENERGY: 5276000 598.1445 1863.9907 1822.1291 99.2584 -212985.3583 18065.1567 0.0000 0.0000 34572.6085 -155964.0704 299.2977 -190536.6790 -155861.2006 298.4455 28.1636 64.7436 560162.7059 -1.0088 -1.0595 LDB: ============= START OF LOAD BALANCING ============== 13837.1 LDB: ============== END OF LOAD BALANCING =============== 13837.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13837.1 LDB: ============= START OF LOAD BALANCING ============== 13837.3 LDB: Largest compute 5785 load 0.025359 is 21.2% of average load 0.119748 LDB: Average compute 0.001355 is 1.1% of average load 0.119748 LDB: TIME 13837.3 LOAD: AVG 0.119748 MAX 0.173666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 13837.3 LOAD: AVG 0.119748 MAX 0.173666 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: TIME 13837.3 LOAD: AVG 0.119748 MAX 0.173666 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: ============== END OF LOAD BALANCING =============== 13837.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13837.3 PRESSURE: 5277000 5.76576 155.381 126.818 155.381 1.39711 172.919 126.818 172.92 -16.5445 GPRESSURE: 5277000 41.1898 144.701 114.256 180.739 22.3746 129.905 182.234 146.22 20.3458 PRESSAVG: 5277000 -19.0082 -10.9489 15.3224 -10.949 10.47 9.5497 15.3224 9.54971 5.41884 GPRESSAVG: 5277000 -19.1272 -11.2433 15.0239 -10.8648 10.6928 9.61833 15.2161 9.44135 5.48431 TIMING: 5277000 CPU: 13835.6, 0.00259933/step Wall: 13835.6, 0.00259933/step, 3.41018 hours remaining, 208.988281 MB of memory in use. ENERGY: 5277000 641.0515 1902.0224 1821.1348 100.9891 -213403.6180 18067.1774 0.0000 0.0000 34416.6169 -156454.6260 297.9473 -190871.2429 -156355.4231 298.0369 -3.1272 27.9700 561339.9355 -1.0398 -0.9834 PRESSURE: 5278000 -36.3797 15.1439 28.1281 15.1436 -129.006 17.9834 28.128 17.9832 151.352 GPRESSURE: 5278000 7.76889 44.1534 -20.5332 -48.953 -91.9527 -43.0221 18.4039 -37.9559 173.262 PRESSAVG: 5278000 14.6556 26.5386 -1.28133 26.5386 -3.46134 29.7447 -1.28134 29.7448 -20.3282 GPRESSAVG: 5278000 14.6524 26.635 -1.54774 26.6744 -3.47311 30.0464 -0.950098 29.3822 -20.1583 TIMING: 5278000 CPU: 13838.2, 0.00258961/step Wall: 13838.2, 0.00258961/step, 3.39671 hours remaining, 209.191406 MB of memory in use. ENERGY: 5278000 649.9872 1908.6925 1821.8930 89.7641 -213224.0373 18236.8450 0.0000 0.0000 34668.2124 -155848.6432 300.1254 -190516.8556 -155749.7864 299.0639 -4.6781 29.6927 561081.8634 -3.0447 -2.9930 PRESSURE: 5279000 34.264 -130.62 4.72642 -130.62 227.499 55.3438 4.72728 55.3447 -142.368 GPRESSURE: 5279000 94.6859 -95.4319 -55.7945 -219.297 265.805 73.0486 115.251 41.4469 -135.654 PRESSAVG: 5279000 36.4842 18.2825 -22.1465 18.2825 45.9739 12.9037 -22.1465 12.9037 -58.6916 GPRESSAVG: 5279000 36.7197 18.249 -22.0775 18.1624 45.6191 12.865 -22.1844 12.9875 -58.7735 TIMING: 5279000 CPU: 13840.8, 0.00259129/step Wall: 13840.8, 0.00259129/step, 3.39819 hours remaining, 209.191406 MB of memory in use. ENERGY: 5279000 654.5216 1893.8525 1843.3198 110.5110 -213152.6689 18334.8946 0.0000 0.0000 34273.7732 -156041.7963 296.7107 -190315.5695 -155944.0871 298.6524 39.7983 74.9454 562242.9950 7.9222 7.8551 PRESSURE: 5280000 -96.565 -74.6532 63.17 -74.6543 -36.3231 -76.2331 63.1696 -76.232 104.109 GPRESSURE: 5280000 -55.0586 -179.148 -28.3795 -60.606 23.3357 -68.0899 206.328 -39.584 125.749 PRESSAVG: 5280000 -21.2137 -11.1711 8.44666 -11.1711 18.3533 -28.7105 8.44665 -28.7105 2.56693 GPRESSAVG: 5280000 -21.0171 -11.2412 8.41057 -10.9413 18.7232 -28.3472 8.34109 -28.4854 2.10068 TIMING: 5280000 CPU: 13843.4, 0.00259705/step Wall: 13843.4, 0.00259705/step, 3.40502 hours remaining, 209.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5280000 640.2023 1887.5799 1822.9674 109.2983 -213351.5429 18289.8449 0.0000 0.0000 34497.9640 -156103.6862 298.6515 -190601.6502 -156006.4219 298.4459 -9.5932 31.3422 562279.4098 -0.0978 -0.0644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5280000 WRITING COORDINATES TO RESTART FILE AT STEP 5280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13847.5 LDB: ============== END OF LOAD BALANCING =============== 13847.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13847.5 LDB: ============= START OF LOAD BALANCING ============== 13847.7 LDB: Largest compute 5796 load 0.025780 is 21.5% of average load 0.119764 LDB: Average compute 0.001353 is 1.1% of average load 0.119764 LDB: TIME 13847.7 LOAD: AVG 0.119764 MAX 0.172804 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 13847.7 LOAD: AVG 0.119764 MAX 0.172804 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: TIME 13847.7 LOAD: AVG 0.119764 MAX 0.172804 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13847.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13847.7 PRESSURE: 5281000 -111.827 -68.9534 187.106 -68.9535 8.90087 -5.67982 187.107 -5.68088 27.8795 GPRESSURE: 5281000 -72.3221 -68.4711 161.997 -60.0636 -3.31191 -12.4934 187.61 28.6249 82.8396 PRESSAVG: 5281000 -8.51492 -5.26713 2.02757 -5.2671 39.2541 -4.18669 2.02757 -4.18667 -6.43838 GPRESSAVG: 5281000 -8.45994 -5.32436 2.03701 -5.48923 38.977 -4.81381 1.83942 -4.20621 -6.18078 TIMING: 5281000 CPU: 13846.1, 0.00263042/step Wall: 13846.1, 0.00263042/step, 3.44805 hours remaining, 208.730469 MB of memory in use. ENERGY: 5281000 596.3589 1886.7639 1820.9519 110.7778 -213268.0898 18110.4270 0.0000 0.0000 34685.1887 -156057.6216 300.2723 -190742.8103 -155960.5798 298.5200 -25.0155 2.4019 561173.5387 8.1003 8.1121 PRESSURE: 5282000 -189.796 -84.767 -119.427 -84.7669 39.4251 14.3383 -119.427 14.3391 27.4606 GPRESSURE: 5282000 -131.322 -117.116 -129.217 -29.4873 50.5856 59.1195 -157.18 38.1338 45.3264 PRESSAVG: 5282000 -29.3369 -9.58028 29.1277 -9.58031 39.5854 26.2139 29.1277 26.214 -0.668415 GPRESSAVG: 5282000 -29.1519 -9.56362 28.6737 -9.5708 39.5858 26.2241 29.3751 26.1512 -0.674618 TIMING: 5282000 CPU: 13848.7, 0.00259905/step Wall: 13848.7, 0.00259905/step, 3.4062 hours remaining, 208.730469 MB of memory in use. ENERGY: 5282000 637.9103 1884.8778 1843.5306 112.8803 -213067.8494 18215.4909 0.0000 0.0000 34587.8777 -155785.2817 299.4299 -190373.1594 -155688.9980 298.0070 -40.9701 -11.8033 561956.0967 3.1934 3.2531 PRESSURE: 5283000 186.515 219.595 59.1682 219.595 86.6781 97.3742 59.1685 97.3739 117.935 GPRESSURE: 5283000 267.815 114.346 128.025 232.665 107.83 104.693 8.33207 108.518 119.246 PRESSAVG: 5283000 -34.2728 23.6469 24.293 23.6469 31.7919 -14.6845 24.293 -14.6845 -1.74432 GPRESSAVG: 5283000 -34.4463 23.7836 24.2868 23.4553 32.0338 -14.8021 24.1486 -14.4548 -1.93514 TIMING: 5283000 CPU: 13851.3, 0.00259543/step Wall: 13851.3, 0.00259543/step, 3.40073 hours remaining, 208.933594 MB of memory in use. ENERGY: 5283000 635.3232 1942.9554 1825.9192 120.2189 -212877.6536 18320.3968 0.0000 0.0000 34609.1240 -155423.7161 299.6138 -190032.8402 -155329.1420 299.8004 130.3761 164.9636 561579.6626 -1.4084 -1.4492 PRESSURE: 5284000 67.3657 105.345 110.536 105.346 176.727 78.8749 110.536 78.8741 157.266 GPRESSURE: 5284000 131.703 117.127 149.306 33.4107 195.895 17.8452 50.544 114.473 174.338 PRESSAVG: 5284000 -36.2957 16.9448 -9.13613 16.9448 20.6513 30.4033 -9.13616 30.4033 11.8578 GPRESSAVG: 5284000 -36.0611 16.3743 -8.97129 17.4187 20.4369 30.419 -9.26265 30.4599 11.9774 TIMING: 5284000 CPU: 13853.9, 0.00260091/step Wall: 13853.9, 0.00260091/step, 3.40719 hours remaining, 208.933594 MB of memory in use. ENERGY: 5284000 642.7214 1892.2709 1813.9961 109.2128 -212862.4533 18394.7402 0.0000 0.0000 34708.8112 -155300.7008 300.4768 -190009.5120 -155209.0143 300.5099 133.7862 167.3117 561057.1991 -1.2622 -1.2156 LDB: ============= START OF LOAD BALANCING ============== 13857.9 LDB: ============== END OF LOAD BALANCING =============== 13857.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13857.9 LDB: ============= START OF LOAD BALANCING ============== 13858.1 LDB: Largest compute 5786 load 0.025301 is 21.1% of average load 0.119773 LDB: Average compute 0.001354 is 1.1% of average load 0.119773 LDB: TIME 13858.1 LOAD: AVG 0.119773 MAX 0.173739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 13858.1 LOAD: AVG 0.119773 MAX 0.173739 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: TIME 13858.1 LOAD: AVG 0.119773 MAX 0.173739 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13858.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13858.1 PRESSURE: 5285000 29.6596 96.1434 -106.261 96.1444 162.678 54.3159 -106.261 54.3167 62.8171 GPRESSURE: 5285000 80.2446 107.558 -142.434 33.0479 141.918 23.8893 -33.3039 10.3246 129.239 PRESSAVG: 5285000 2.91502 -14.0786 -9.7599 -14.0786 16.5887 15.6283 -9.75991 15.6284 -24.9922 GPRESSAVG: 5285000 2.87795 -13.8932 -9.64068 -13.9888 16.4095 16.0816 -9.85617 15.0925 -24.7112 TIMING: 5285000 CPU: 13856.5, 0.00259994/step Wall: 13856.5, 0.00259994/step, 3.4052 hours remaining, 208.015625 MB of memory in use. ENERGY: 5285000 614.7936 1881.1525 1816.5794 117.4867 -213035.2146 18389.3834 0.0000 0.0000 34829.4058 -155386.4133 301.5208 -190215.8191 -155291.5181 300.2248 85.0516 117.1339 562340.5121 -1.8295 -1.8079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5285000 WRITING COORDINATES TO RESTART FILE AT STEP 5285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5286000 -130.053 28.8465 -29.504 28.8458 69.4868 23.7957 -29.504 23.7947 18.7619 GPRESSURE: 5286000 -107.741 31.9156 -70.8914 40.9851 120.296 -42.942 27.7909 64.0975 47.7185 PRESSAVG: 5286000 -18.3926 -17.6898 -5.43042 -17.6899 -18.9844 3.7961 -5.43045 3.79612 26.4342 GPRESSAVG: 5286000 -18.3666 -17.946 -5.66926 -17.8459 -18.9079 3.41429 -4.94419 3.9405 26.5265 TIMING: 5286000 CPU: 13859.4, 0.0029256/step Wall: 13859.4, 0.0029256/step, 3.83091 hours remaining, 208.015625 MB of memory in use. ENERGY: 5286000 638.3225 1852.7986 1832.7850 117.6416 -212698.6537 18082.6258 0.0000 0.0000 34886.0688 -155288.4116 302.0114 -190174.4803 -155194.4468 300.0522 -13.9349 20.0912 563466.3297 -3.6476 -3.5827 PRESSURE: 5287000 224.486 -192.386 190.023 -192.386 125.754 5.1777 190.023 5.1791 -192.844 GPRESSURE: 5287000 261.91 -198.886 188.818 -126.121 168.944 88.8363 211.322 -6.42231 -186.682 PRESSAVG: 5287000 -30.0688 -12.3998 0.285528 -12.3998 -4.29305 -4.8489 0.285506 -4.84893 39.2299 GPRESSAVG: 5287000 -30.2159 -12.3438 0.569608 -12.5768 -4.12276 -4.98893 -0.0469638 -4.90848 38.9664 TIMING: 5287000 CPU: 13862, 0.00259647/step Wall: 13862, 0.00259647/step, 3.39921 hours remaining, 208.015625 MB of memory in use. ENERGY: 5287000 666.2815 1885.1430 1795.0931 106.8230 -212737.5198 18265.5254 0.0000 0.0000 34742.6333 -155276.0205 300.7696 -190018.6538 -155182.3995 300.1611 52.4653 81.3908 562623.3871 1.6227 1.5426 PRESSURE: 5288000 -97.3136 -98.3587 -5.23529 -98.3577 -16.7731 156.478 -5.23541 156.478 -126.22 GPRESSURE: 5288000 -49.6055 -134.302 -5.99125 -117.86 23.1628 148.526 4.58478 140.787 -117.628 PRESSAVG: 5288000 13.7113 6.328 25.1543 6.32797 10.5155 4.40433 25.1543 4.40437 -21.9933 GPRESSAVG: 5288000 14.0758 6.19629 25.4135 6.88298 10.072 4.77979 25.3288 4.59336 -21.8778 TIMING: 5288000 CPU: 13864.6, 0.00258923/step Wall: 13864.6, 0.00258923/step, 3.38901 hours remaining, 208.015625 MB of memory in use. ENERGY: 5288000 645.8387 1850.3003 1824.9690 112.0754 -212961.2292 18156.4457 0.0000 0.0000 34748.1744 -155623.4258 300.8176 -190371.6001 -155536.1974 299.6064 -80.1024 -48.0234 562149.2190 0.7445 0.7566 LDB: ============= START OF LOAD BALANCING ============== 13868.6 LDB: ============== END OF LOAD BALANCING =============== 13868.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13868.6 LDB: ============= START OF LOAD BALANCING ============== 13868.9 LDB: Largest compute 5796 load 0.025763 is 21.5% of average load 0.119808 LDB: Average compute 0.001351 is 1.1% of average load 0.119808 LDB: TIME 13868.9 LOAD: AVG 0.119808 MAX 0.17085 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.785 MB LDB: TIME 13868.9 LOAD: AVG 0.119808 MAX 0.17085 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: TIME 13868.9 LOAD: AVG 0.119808 MAX 0.17085 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13868.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13868.9 PRESSURE: 5289000 128.833 -126.029 45.8685 -126.03 -61.7925 60.8421 45.8683 60.8429 322.886 GPRESSURE: 5289000 185.226 -23.5944 -48.1581 -205.111 -13.0259 -26.0558 55.2624 100.434 322.272 PRESSAVG: 5289000 15.6614 2.44893 7.57783 2.44889 -35.0001 10.79 7.57783 10.79 55.6591 GPRESSAVG: 5289000 15.6682 3.04211 7.61615 1.80392 -34.7311 10.4488 7.44307 11.1138 55.6108 TIMING: 5289000 CPU: 13867.2, 0.00261185/step Wall: 13867.2, 0.00261185/step, 3.4179 hours remaining, 209.613281 MB of memory in use. ENERGY: 5289000 623.7995 1897.9030 1830.9943 111.7438 -212753.2561 18171.9257 0.0000 0.0000 34600.6702 -155516.2195 299.5407 -190116.8897 -155418.2415 299.5456 129.9753 164.8242 561521.5125 12.1068 12.1826 PRESSURE: 5290000 -73.0099 155.092 -151.633 155.092 97.5484 97.6116 -151.634 97.6121 -105.324 GPRESSURE: 5290000 3.5801 157.202 -43.8329 186.283 119.055 80.5602 -196.704 101.773 -95.8693 PRESSAVG: 5290000 14.4218 4.65023 -8.13187 4.65022 -35.4779 15.043 -8.13189 15.043 30.3558 GPRESSAVG: 5290000 14.651 4.57213 -8.67959 4.85755 -35.868 15.3967 -7.85404 14.7062 30.2097 TIMING: 5290000 CPU: 13869.8, 0.00258951/step Wall: 13869.8, 0.00258951/step, 3.38794 hours remaining, 209.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5290000 634.9386 1932.4619 1844.4127 106.5239 -212663.0794 17964.9007 0.0000 0.0000 34699.2965 -155480.5450 300.3945 -190179.8415 -155387.5914 299.8043 -26.9285 8.9220 561245.3606 3.0999 2.9976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5290000 WRITING COORDINATES TO RESTART FILE AT STEP 5290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5291000 -79.4236 47.0262 129.724 47.0248 112.043 -16.935 129.724 -16.9353 119.085 GPRESSURE: 5291000 -11.8462 1.65753 69.3622 114.566 133.703 -123.48 125.086 -44.5367 130.792 PRESSAVG: 5291000 -28.5931 12.0459 7.71834 12.0459 16.4441 37.6456 7.71834 37.6456 12.3032 GPRESSAVG: 5291000 -28.6385 11.771 8.20545 12.0478 16.6414 37.6421 7.16221 37.7623 12.3426 TIMING: 5291000 CPU: 13872.4, 0.00267471/step Wall: 13872.4, 0.00267471/step, 3.49868 hours remaining, 209.613281 MB of memory in use. ENERGY: 5291000 671.7686 1884.7900 1849.3668 119.3794 -213377.3883 18230.2578 0.0000 0.0000 34683.4103 -155938.4155 300.2569 -190621.8258 -155834.5528 299.3478 50.5681 84.2164 560664.5943 0.0514 0.1152 PRESSURE: 5292000 213.704 24.3579 31.9553 24.3574 211.873 99.8665 31.9557 99.8667 151.202 GPRESSURE: 5292000 222.274 -25.32 28.3274 20.4934 244.596 162.512 155.948 12.9504 203.397 PRESSAVG: 5292000 18.4391 5.00362 -9.79873 5.00359 -17.0295 -2.219 -9.79873 -2.21897 -6.13791 GPRESSAVG: 5292000 18.4541 4.88938 -10.3272 4.91873 -17.0916 -2.58118 -9.3429 -1.94369 -6.05215 TIMING: 5292000 CPU: 13875, 0.00259356/step Wall: 13875, 0.00259356/step, 3.39179 hours remaining, 209.613281 MB of memory in use. ENERGY: 5292000 620.6714 1920.3703 1837.2992 110.3021 -212986.0226 18337.9087 0.0000 0.0000 34248.1418 -155911.3292 296.4888 -190159.4709 -155818.0317 298.9725 192.2595 223.4223 561941.0219 -1.5761 -1.5632 LDB: ============= START OF LOAD BALANCING ============== 13879.1 LDB: ============== END OF LOAD BALANCING =============== 13879.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13879.1 LDB: ============= START OF LOAD BALANCING ============== 13879.3 LDB: Largest compute 5796 load 0.026350 is 22.0% of average load 0.119759 LDB: Average compute 0.001358 is 1.1% of average load 0.119759 LDB: TIME 13879.3 LOAD: AVG 0.119759 MAX 0.174271 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.93 MB LDB: TIME 13879.3 LOAD: AVG 0.119759 MAX 0.174271 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.93 MB LDB: TIME 13879.3 LOAD: AVG 0.119759 MAX 0.174271 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.93 MB LDB: ============== END OF LOAD BALANCING =============== 13879.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13879.3 PRESSURE: 5293000 -24.9044 144.65 -158.734 144.651 -181.679 36.1933 -158.733 36.1937 248.501 GPRESSURE: 5293000 5.69131 64.1947 -250.894 186.18 -110.107 38.6791 -21.9606 5.2255 249.112 PRESSAVG: 5293000 20.8375 11.6026 14.4541 11.6025 23.832 -31.6947 14.4541 -31.6947 -20.0304 GPRESSAVG: 5293000 20.8162 11.3545 14.7881 12.0884 23.7189 -31.2301 14.1888 -31.8241 -20.0669 TIMING: 5293000 CPU: 13877.6, 0.00261123/step Wall: 13877.6, 0.00261123/step, 3.41419 hours remaining, 209.558594 MB of memory in use. ENERGY: 5293000 646.5593 1895.3173 1833.1667 117.1329 -212940.4636 18157.7074 0.0000 0.0000 34280.1733 -156010.4066 296.7661 -190290.5799 -155908.2439 298.4410 13.9727 48.2321 560432.9977 8.2131 8.1560 PRESSURE: 5294000 -4.07708 45.6731 22.6356 45.6724 55.1797 -54.3446 22.6364 -54.3446 4.11057 GPRESSURE: 5294000 -25.8697 54.2952 -17.6866 -15.4004 133.338 -57.5532 31.7934 -69.2429 42.2724 PRESSAVG: 5294000 -30.4767 14.9503 5.79571 14.9502 -5.2531 -18.3843 5.79569 -18.3843 18.7975 GPRESSAVG: 5294000 -30.451 15.2218 5.47968 14.7239 -5.00235 -18.4042 5.76601 -18.2963 18.5868 TIMING: 5294000 CPU: 13880.2, 0.00259884/step Wall: 13880.2, 0.00259884/step, 3.39726 hours remaining, 209.761719 MB of memory in use. ENERGY: 5294000 608.5935 1852.1297 1830.1836 105.3247 -213001.0798 18315.3547 0.0000 0.0000 34574.4288 -155715.0648 299.3135 -190289.4937 -155627.8040 298.3863 18.4044 49.9137 563604.3990 -5.6441 -5.6222 PRESSURE: 5295000 -104.909 32.5102 -15.8036 32.5098 -92.4952 10.1528 -15.8033 10.1536 -238.309 GPRESSURE: 5295000 -101.897 60.2563 59.7905 24.3007 -25.661 39.3817 -75.4794 -95.2156 -193.78 PRESSAVG: 5295000 -25.1932 15.2159 -7.92407 15.2159 21.3646 -7.33902 -7.92408 -7.339 13.4242 GPRESSAVG: 5295000 -25.1093 15.6168 -7.8387 14.9618 21.0206 -7.60534 -8.20642 -7.41469 13.7781 TIMING: 5295000 CPU: 13882.8, 0.00260134/step Wall: 13882.8, 0.00260134/step, 3.3998 hours remaining, 209.761719 MB of memory in use. ENERGY: 5295000 659.3597 1864.2548 1803.6711 107.4212 -213051.4908 18113.1284 0.0000 0.0000 34720.2597 -155783.3959 300.5760 -190503.6555 -155696.3070 299.0624 -145.2377 -107.1127 561403.4605 3.1986 3.2298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5295000 WRITING COORDINATES TO RESTART FILE AT STEP 5295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5296000 -137.109 225.021 16.64 225.021 117.107 6.40921 16.6396 6.41033 -23.9114 GPRESSURE: 5296000 -124.752 249.257 30.2246 267.656 216.737 -93.3719 28.7082 60.4883 -28.5196 PRESSAVG: 5296000 -15.2512 -2.33992 9.73938 -2.33994 12.8961 -5.52908 9.73939 -5.52906 8.65725 GPRESSAVG: 5296000 -15.2745 -2.73376 10.0423 -2.22312 13.0657 -5.48743 9.41713 -5.02212 8.67986 TIMING: 5296000 CPU: 13885.5, 0.00261715/step Wall: 13885.5, 0.00261715/step, 3.41974 hours remaining, 209.761719 MB of memory in use. ENERGY: 5296000 665.4952 1873.3093 1814.6808 110.6401 -213679.4225 18569.3116 0.0000 0.0000 34672.4680 -155973.5175 300.1622 -190645.9854 -155885.9883 299.2771 -14.6378 21.1552 560915.5412 2.1007 2.1570 LDB: ============= START OF LOAD BALANCING ============== 13889.5 LDB: ============== END OF LOAD BALANCING =============== 13889.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13889.5 LDB: ============= START OF LOAD BALANCING ============== 13889.8 LDB: Largest compute 5796 load 0.027896 is 23.3% of average load 0.119672 LDB: Average compute 0.001356 is 1.1% of average load 0.119672 LDB: TIME 13889.8 LOAD: AVG 0.119672 MAX 0.173623 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.855 MB LDB: TIME 13889.8 LOAD: AVG 0.119672 MAX 0.173623 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: TIME 13889.8 LOAD: AVG 0.119672 MAX 0.173623 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: ============== END OF LOAD BALANCING =============== 13889.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13889.8 PRESSURE: 5297000 151.55 111.232 60.546 111.234 7.35686 185.823 60.5458 185.822 58.088 GPRESSURE: 5297000 165.579 42.192 59.0247 82.814 85.6442 199.669 61.7588 126.876 61.3581 PRESSAVG: 5297000 -24.0405 32.332 -17.4985 32.3319 13.3895 13.0381 -17.4985 13.0381 8.52857 GPRESSAVG: 5297000 -24.2192 32.3707 -17.518 32.3501 13.6023 13.5551 -17.4626 13.141 8.60474 TIMING: 5297000 CPU: 13888.1, 0.0026119/step Wall: 13888.1, 0.0026119/step, 3.41216 hours remaining, 210.589844 MB of memory in use. ENERGY: 5297000 611.4876 1857.7727 1784.6502 99.4996 -213378.3915 18463.3301 0.0000 0.0000 34631.2525 -155930.3988 299.8054 -190561.6513 -155831.8006 298.0153 72.3316 104.1937 562450.1519 -0.7075 -0.6707 PRESSURE: 5298000 64.1834 28.1487 9.70695 28.1497 159.859 -13.5632 9.70615 -13.5649 -72.2793 GPRESSURE: 5298000 44.817 32.9982 62.9194 31.9189 168.503 -70.1141 -7.22369 19.9442 37.9417 PRESSAVG: 5298000 -2.15785 -11.4587 -11.4921 -11.4587 10.641 29.1381 -11.4921 29.1382 -25.7515 GPRESSAVG: 5298000 -2.04437 -11.7779 -11.0789 -11.3358 10.492 29.023 -11.5908 28.9307 -25.6214 TIMING: 5298000 CPU: 13890.7, 0.00259446/step Wall: 13890.7, 0.00259446/step, 3.38866 hours remaining, 210.589844 MB of memory in use. ENERGY: 5298000 610.2686 1897.4662 1815.3213 112.5252 -212528.5031 18067.6223 0.0000 0.0000 34673.8964 -155351.4030 300.1746 -190025.2994 -155261.5092 299.5102 50.5878 83.7540 560982.8653 -5.7561 -5.7246 PRESSURE: 5299000 -195.855 -11.8352 -178.128 -11.8345 9.24179 -169.072 -178.128 -169.072 4.95676 GPRESSURE: 5299000 -146.214 -22.8594 -156.009 8.43579 64.4822 -163.791 -75.6212 -145.009 3.76632 PRESSAVG: 5299000 17.1856 -10.4056 -10.0379 -10.4055 -18.3584 -3.78457 -10.0379 -3.78459 19.5981 GPRESSAVG: 5299000 17.1782 -10.1222 -9.85772 -10.6637 -18.3578 -3.86246 -10.016 -3.51329 19.4645 TIMING: 5299000 CPU: 13893.3, 0.00259317/step Wall: 13893.3, 0.00259317/step, 3.38625 hours remaining, 210.589844 MB of memory in use. ENERGY: 5299000 634.0153 1886.3788 1805.5613 109.8397 -212723.9405 18140.0733 0.0000 0.0000 34435.4486 -155712.6236 298.1103 -190148.0722 -155624.5369 299.7953 -60.5520 -25.9885 562649.8833 6.1418 6.0950 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5300000 WRITING COORDINATES TO RESTART FILE AT STEP 5300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5300000 131.539 -56.2023 -240.402 -56.202 310.801 68.558 -240.403 68.5582 426.958 GPRESSURE: 5300000 182.719 -101.005 -205.814 -36.913 302.521 82.0283 -183.988 129.266 478.386 PRESSAVG: 5300000 -23.074 -22.0632 2.00528 -22.0632 17.2334 -21.0034 2.00528 -21.0034 12.6875 GPRESSAVG: 5300000 -23.2131 -22.4072 1.46362 -21.7826 17.5371 -20.5632 2.0698 -21.1747 12.5369 TIMING: 5300000 CPU: 13895.9, 0.00266244/step Wall: 13895.9, 0.00266244/step, 3.47596 hours remaining, 210.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5300000 624.0332 1858.8783 1829.3629 99.6093 -213504.0113 18634.0466 0.0000 0.0000 34514.3769 -155943.7041 298.7936 -190458.0809 -155851.1921 299.2880 289.7660 321.2089 559858.3592 2.2823 2.2870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300000 LDB: ============= START OF LOAD BALANCING ============== 13900 LDB: ============== END OF LOAD BALANCING =============== 13900 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13900 LDB: ============= START OF LOAD BALANCING ============== 13900.2 LDB: Largest compute 5785 load 0.028345 is 23.7% of average load 0.119688 LDB: Average compute 0.001360 is 1.1% of average load 0.119688 LDB: TIME 13900.2 LOAD: AVG 0.119688 MAX 0.168499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.477 MB LDB: TIME 13900.2 LOAD: AVG 0.119688 MAX 0.168499 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: TIME 13900.2 LOAD: AVG 0.119688 MAX 0.168499 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: ============== END OF LOAD BALANCING =============== 13900.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13900.2 PRESSURE: 5301000 30.3041 -3.05735 126.221 -3.05695 -89.6223 14.8041 126.221 14.8045 108.026 GPRESSURE: 5301000 -10.5958 59.5084 172.547 -13.9658 6.78192 3.27067 136.614 92.8872 163.79 PRESSAVG: 5301000 16.0414 -0.148924 16.4016 -0.148945 -20.7426 8.81444 16.4017 8.81451 24.3161 GPRESSAVG: 5301000 15.9593 -0.353891 16.8844 -0.0533671 -20.7279 8.24983 15.8131 8.80648 24.3334 TIMING: 5301000 CPU: 13898.5, 0.00261144/step Wall: 13898.5, 0.00261144/step, 3.40865 hours remaining, 208.558594 MB of memory in use. ENERGY: 5301000 614.6255 1888.3375 1816.8502 114.1868 -213478.2067 18378.2553 0.0000 0.0000 34563.4313 -156102.5201 299.2183 -190665.9514 -156009.9508 299.2135 16.2357 53.3255 561066.2102 6.5383 6.5216 PRESSURE: 5302000 55.1942 131.617 -47.4591 131.617 -52.8683 68.1435 -47.4597 68.1424 -16.548 GPRESSURE: 5302000 113.669 109.874 -55.4559 78.5428 -56.5548 126.427 -19.8584 -31.8986 40.9019 PRESSAVG: 5302000 -7.55392 9.99131 -6.44746 9.99131 38.0845 -22.0108 -6.44742 -22.0108 -31.1702 GPRESSAVG: 5302000 -7.2781 10.0719 -6.84865 9.34829 37.87 -21.4427 -5.46213 -22.4638 -31.0619 TIMING: 5302000 CPU: 13901.1, 0.00259328/step Wall: 13901.1, 0.00259328/step, 3.38423 hours remaining, 208.558594 MB of memory in use. ENERGY: 5302000 629.1203 1890.1894 1810.9850 122.9807 -213239.7425 18279.2179 0.0000 0.0000 34336.0070 -156171.2422 297.2495 -190507.2493 -156072.0618 298.1833 -4.7407 32.6720 561542.3205 -0.2132 -0.1567 PRESSURE: 5303000 285.987 -55.0256 56.6324 -55.0254 -2.89774 80.7506 56.6315 80.7526 -8.34417 GPRESSURE: 5303000 331.718 -53.5261 72.735 -8.29103 21.443 159.016 26.7902 86.1368 32.8013 PRESSAVG: 5303000 4.2158 1.16409 7.779 1.16409 11.3203 3.26787 7.779 3.26786 -15.9834 GPRESSAVG: 5303000 4.21255 1.33453 7.93512 1.30979 11.2225 3.15601 7.00183 3.39523 -15.7309 TIMING: 5303000 CPU: 13903.7, 0.00259828/step Wall: 13903.7, 0.00259828/step, 3.39003 hours remaining, 208.558594 MB of memory in use. ENERGY: 5303000 643.1031 1970.3825 1826.9789 98.9644 -212935.2019 18348.0833 0.0000 0.0000 34402.8772 -155644.8124 297.8284 -190047.6896 -155551.8563 298.8418 91.5818 128.6539 561863.3234 -0.1491 -0.0986 PRESSURE: 5304000 -51.5556 -95.4523 -40.7102 -95.4528 213.045 56.5178 -40.7103 56.5175 -65.3353 GPRESSURE: 5304000 -7.25111 -80.7377 -106.444 -107.679 191.974 24.2169 -37.9996 7.0989 11.5433 PRESSAVG: 5304000 9.28385 14.0418 -19.6252 14.0417 21.0387 -27.2978 -19.6251 -27.2979 -22.6412 GPRESSAVG: 5304000 9.46354 13.9104 -19.4867 13.9941 21.0973 -27.5862 -19.3253 -27.089 -23.1368 TIMING: 5304000 CPU: 13906.3, 0.00260171/step Wall: 13906.3, 0.00260171/step, 3.39379 hours remaining, 208.558594 MB of memory in use. ENERGY: 5304000 636.6486 1921.7361 1826.8024 106.7731 -213290.4624 18298.3712 0.0000 0.0000 34667.1756 -155832.9555 300.1164 -190500.1310 -155737.5808 298.6049 32.0515 65.4221 560744.0878 2.5604 2.4747 LDB: ============= START OF LOAD BALANCING ============== 13910.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13910.4 LDB: =============== DONE WITH MIGRATION ================ 13910.4 LDB: ============= START OF LOAD BALANCING ============== 13910.6 LDB: Largest compute 5785 load 0.027102 is 22.6% of average load 0.119679 LDB: Average compute 0.001362 is 1.1% of average load 0.119679 LDB: TIME 13910.6 LOAD: AVG 0.119679 MAX 0.172203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.5 MB LDB: TIME 13910.6 LOAD: AVG 0.119679 MAX 0.172203 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: TIME 13910.6 LOAD: AVG 0.119679 MAX 0.172203 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13910.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13910.6 PRESSURE: 5305000 49.8896 -49.0525 12.4392 -49.052 -102.619 60.5325 12.4397 60.5331 -221.297 GPRESSURE: 5305000 85.6919 -117.388 54.3075 65.2531 -86.6592 138.072 36.7375 11.0264 -188.553 PRESSAVG: 5305000 6.56981 -9.17324 15.5617 -9.17322 15.489 28.8608 15.5617 28.8607 1.68799 GPRESSAVG: 5305000 6.45435 -9.77615 15.7438 -8.81746 15.5748 29.2261 15.5672 28.7353 1.69405 TIMING: 5305000 CPU: 13908.9, 0.00261906/step Wall: 13908.9, 0.00261906/step, 3.4157 hours remaining, 207.707031 MB of memory in use. ENERGY: 5305000 616.9371 1870.6351 1838.1875 117.7244 -213086.1311 18125.1109 0.0000 0.0000 34504.3215 -156013.2147 298.7066 -190517.5362 -155919.5041 298.8372 -91.3421 -63.1733 563067.2328 7.9156 7.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5305000 WRITING COORDINATES TO RESTART FILE AT STEP 5305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5306000 98.7902 -23.4758 9.5329 -23.4752 79.2333 9.28565 9.53271 9.28478 83.6789 GPRESSURE: 5306000 129.102 -26.3186 -91.3074 -78.6233 82.8189 53.618 22.3578 43.5098 149.039 PRESSAVG: 5306000 3.85069 -11.2177 13.5678 -11.2177 -15.8785 -7.07178 13.5678 -7.07179 26.3052 GPRESSAVG: 5306000 3.88514 -10.7464 13.5556 -11.3409 -15.8759 -6.91195 13.6295 -7.52134 26.1574 TIMING: 5306000 CPU: 13911.6, 0.00265886/step Wall: 13911.6, 0.00265886/step, 3.46686 hours remaining, 207.707031 MB of memory in use. ENERGY: 5306000 629.6947 1882.1921 1847.9993 109.6986 -213534.5043 18328.4290 0.0000 0.0000 34475.9489 -156260.5418 298.4609 -190736.4906 -156164.3250 298.1984 87.2341 120.3200 559461.1635 4.7591 4.7222 PRESSURE: 5307000 -231.767 -47.9639 -160.67 -47.9648 -92.5106 99.975 -160.671 99.9769 -95.7742 GPRESSURE: 5307000 -182.193 -21.5662 -184.582 -16.0995 3.06139 179.781 -18.3536 141.772 -136.941 PRESSAVG: 5307000 5.84548 8.03987 -32.1454 8.03984 10.587 5.71782 -32.1454 5.71778 -15.3317 GPRESSAVG: 5307000 5.55123 7.96933 -32.2585 7.97422 10.7006 5.63847 -32.464 6.20225 -15.1426 TIMING: 5307000 CPU: 13914.2, 0.00260836/step Wall: 13914.2, 0.00260836/step, 3.40029 hours remaining, 207.707031 MB of memory in use. ENERGY: 5307000 651.1161 1863.5150 1815.5625 109.9983 -212876.0975 17880.5402 0.0000 0.0000 34412.7801 -156142.5853 297.9141 -190555.3654 -156047.0948 297.7458 -140.0171 -105.3575 560750.0598 0.3670 0.3698 PRESSURE: 5308000 -61.4521 106.942 -50.158 106.942 162.999 -17.1627 -50.1592 -17.162 -47.3475 GPRESSURE: 5308000 8.56291 61.6765 -11.8001 55.9918 184.266 21.5185 -71.6614 46.7941 -34.4455 PRESSAVG: 5308000 -4.79538 -21.6719 -5.30425 -21.6718 17.439 20.2303 -5.3043 20.2302 -19.0932 GPRESSAVG: 5308000 -4.58192 -21.6702 -5.40624 -21.8299 17.4375 20.2285 -4.97858 20.0894 -19.4417 TIMING: 5308000 CPU: 13916.8, 0.00259865/step Wall: 13916.8, 0.00259865/step, 3.38691 hours remaining, 207.707031 MB of memory in use. ENERGY: 5308000 659.9311 1904.9883 1844.1187 112.1107 -213559.1360 18399.5291 0.0000 0.0000 34724.6081 -155913.8501 300.6136 -190638.4582 -155815.7717 298.7427 18.0663 52.7944 560587.3728 -2.1499 -2.1954 LDB: ============= START OF LOAD BALANCING ============== 13920.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13920.8 LDB: =============== DONE WITH MIGRATION ================ 13920.8 LDB: ============= START OF LOAD BALANCING ============== 13921.1 LDB: Largest compute 5785 load 0.028192 is 23.6% of average load 0.119614 LDB: Average compute 0.001362 is 1.1% of average load 0.119614 LDB: TIME 13921.1 LOAD: AVG 0.119614 MAX 0.169956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.988 MB LDB: TIME 13921.1 LOAD: AVG 0.119614 MAX 0.169956 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 13921.1 LOAD: AVG 0.119614 MAX 0.169956 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13921.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13921.1 PRESSURE: 5309000 -43.2592 -100.857 -3.75927 -100.857 37.731 77.8853 -3.75963 77.8853 136.595 GPRESSURE: 5309000 -0.668455 -77.627 34.2819 -96.574 98.8143 60.098 -25.5524 77.478 111.298 PRESSAVG: 5309000 -2.72819 13.3686 -8.79586 13.3686 3.28086 48.0739 -8.79586 48.074 11.8221 GPRESSAVG: 5309000 -2.53892 13.2551 -8.34158 13.3648 2.93015 48.165 -8.92435 47.8724 11.7194 TIMING: 5309000 CPU: 13919.4, 0.00261037/step Wall: 13919.4, 0.00261037/step, 3.40145 hours remaining, 208.015625 MB of memory in use. ENERGY: 5309000 651.5012 1883.0932 1841.5646 110.2459 -213247.4157 18239.9048 0.0000 0.0000 34488.3863 -156032.7197 298.5686 -190521.1060 -155933.0162 298.5265 43.6890 69.8147 561322.9041 4.1249 4.0369 PRESSURE: 5310000 -182.898 128.818 132.852 128.818 -147.038 -32.7933 132.851 -32.7928 6.05577 GPRESSURE: 5310000 -181.873 145.496 119.634 128.602 -90.8258 38.3217 193.774 -79.5165 52.029 PRESSAVG: 5310000 -8.56421 1.51367 4.43516 1.51368 -17.2065 -9.0523 4.4352 -9.05229 34.8131 GPRESSAVG: 5310000 -8.85387 1.1915 4.57684 1.66633 -17.1104 -9.31683 4.66669 -8.9785 34.9783 TIMING: 5310000 CPU: 13922, 0.00260065/step Wall: 13922, 0.00260065/step, 3.38806 hours remaining, 208.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5310000 678.4911 1917.6986 1805.2567 103.7168 -212746.6019 18117.2423 0.0000 0.0000 34678.9568 -155445.2395 300.2184 -190124.1963 -155353.2074 299.5137 -107.9601 -73.5566 562830.7671 3.0141 3.0047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5310000 WRITING COORDINATES TO RESTART FILE AT STEP 5310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5311000 32.8478 83.2498 -46.3383 83.2494 -50.579 132.335 -46.3388 132.334 179.609 GPRESSURE: 5311000 86.366 103.533 -52.4314 32.379 -29.0484 158.961 -87.2752 -0.071826 208.806 PRESSAVG: 5311000 -18.7612 -18.0488 18.3239 -18.0488 -33.2444 -4.71355 18.3239 -4.71351 44.0809 GPRESSAVG: 5311000 -18.9089 -17.9376 18.0466 -18.0256 -33.0755 -4.40683 18.1459 -4.84992 44.0489 TIMING: 5311000 CPU: 13924.6, 0.00261859/step Wall: 13924.6, 0.00261859/step, 3.41071 hours remaining, 208.218750 MB of memory in use. ENERGY: 5311000 635.7700 1894.2409 1795.0091 103.3572 -212902.4642 18299.4869 0.0000 0.0000 34599.4078 -155575.1923 299.5297 -190174.6000 -155476.8374 299.6732 53.9594 88.7078 564233.0624 -2.6416 -2.6452 PRESSURE: 5312000 117.985 -27.929 -207.634 -27.93 -74.9844 -228.029 -207.633 -228.028 66.5916 GPRESSURE: 5312000 136.41 -23.9448 -129.659 28.047 -8.0843 -261.614 -260.38 -126.65 96.5323 PRESSAVG: 5312000 18.6231 4.18072 26.7852 4.18071 -17.0012 27.6905 26.7852 27.6906 11.8708 GPRESSAVG: 5312000 19.1089 4.40821 26.5395 3.99768 -17.5355 27.4522 26.9061 28.0185 11.9963 TIMING: 5312000 CPU: 13927.2, 0.00259969/step Wall: 13927.2, 0.00259969/step, 3.38537 hours remaining, 208.218750 MB of memory in use. ENERGY: 5312000 651.8682 1900.6899 1845.8252 92.8746 -212975.1729 18255.5818 0.0000 0.0000 34574.9586 -155653.3746 299.3181 -190228.3332 -155552.0790 299.5105 36.5309 74.9526 561478.0203 4.4976 4.5232 LDB: ============= START OF LOAD BALANCING ============== 13931.3 LDB: ============== END OF LOAD BALANCING =============== 13931.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13931.3 LDB: ============= START OF LOAD BALANCING ============== 13931.5 LDB: Largest compute 5785 load 0.028886 is 24.1% of average load 0.119762 LDB: Average compute 0.001366 is 1.1% of average load 0.119762 LDB: TIME 13931.5 LOAD: AVG 0.119762 MAX 0.167237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.016 MB LDB: TIME 13931.5 LOAD: AVG 0.119762 MAX 0.167237 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 13931.5 LOAD: AVG 0.119762 MAX 0.167237 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13931.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13931.5 PRESSURE: 5313000 -32.8145 -73.2233 -118.092 -73.2228 -65.6814 63.9731 -118.092 63.9728 -89.3866 GPRESSURE: 5313000 -63.7324 -25.7502 -115.415 -55.8739 58.4295 29.6031 -143.718 121.029 -86.6461 PRESSAVG: 5313000 -14.3761 -27.9834 -14.7031 -27.9834 38.7466 -21.8819 -14.7031 -21.8819 -2.03988 GPRESSAVG: 5313000 -14.5173 -28.0284 -14.3509 -27.7988 38.9115 -21.9403 -14.9069 -21.7462 -2.2255 TIMING: 5313000 CPU: 13929.8, 0.00260506/step Wall: 13929.8, 0.00260506/step, 3.39165 hours remaining, 207.300781 MB of memory in use. ENERGY: 5313000 641.3888 1889.8991 1840.7561 112.3059 -212460.2111 17935.5701 0.0000 0.0000 34470.0821 -155570.2090 298.4101 -190040.2911 -155476.6089 299.6535 -62.6275 -30.6497 561721.0216 7.4435 7.3896 PRESSURE: 5314000 -104.216 -112.531 -30.4858 -112.531 132.709 -78.0437 -30.4852 -78.044 -374.194 GPRESSURE: 5314000 -50.1719 -39.8587 20.3891 -149.327 135.633 -126.378 -115.555 14.2304 -343.311 PRESSAVG: 5314000 -8.06322 0.472656 1.88414 0.472664 4.5274 -0.0830298 1.88416 -0.0830614 -4.00215 GPRESSAVG: 5314000 -8.2341 0.162337 2.20843 0.13655 4.94625 0.0560118 1.75151 0.0806704 -3.77302 TIMING: 5314000 CPU: 13932.4, 0.00259106/step Wall: 13932.4, 0.00259106/step, 3.3727 hours remaining, 207.503906 MB of memory in use. ENERGY: 5314000 653.1080 1891.2410 1794.2740 111.4524 -212524.6541 17988.5182 0.0000 0.0000 34433.3167 -155652.7438 298.0919 -190086.0605 -155553.2705 299.7876 -115.2338 -85.9498 562881.4089 -2.5127 -2.3536 PRESSURE: 5315000 127.565 -173.321 100.426 -173.322 -19.5922 102.967 100.426 102.968 150.855 GPRESSURE: 5315000 164.677 -128.766 101.167 -173.061 -3.74429 126.274 79.6011 52.6754 193.878 PRESSAVG: 5315000 12.1062 -0.746859 8.43363 -0.74688 31.0382 -15.2197 8.43363 -15.2197 -50.3568 GPRESSAVG: 5315000 12.3662 -0.930368 7.87745 -0.810137 30.8062 -15.2495 8.9321 -15.6314 -50.4021 TIMING: 5315000 CPU: 13935, 0.00258897/step Wall: 13935, 0.00258897/step, 3.36925 hours remaining, 207.503906 MB of memory in use. ENERGY: 5315000 661.4723 1889.7298 1835.3425 102.3389 -212997.6108 18208.6475 0.0000 0.0000 34770.5228 -155529.5569 301.0111 -190300.0797 -155428.3297 300.0543 86.2760 118.2703 562153.8430 -2.4041 -2.4099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5315000 WRITING COORDINATES TO RESTART FILE AT STEP 5315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5316000 -131.513 148.2 106.135 148.201 -290.648 151.452 106.135 151.451 -242.231 GPRESSURE: 5316000 -35.8393 82.7597 111.174 224.917 -303.301 156.322 69.9 167.19 -213.302 PRESSAVG: 5316000 23.003 1.3273 -0.58731 1.32728 -4.35901 2.47825 -0.587312 2.47825 -9.38565 GPRESSAVG: 5316000 22.9205 1.43149 -0.607331 0.923831 -4.29728 2.49993 -0.473954 2.55145 -9.31866 TIMING: 5316000 CPU: 13937.7, 0.00263796/step Wall: 13937.7, 0.00263796/step, 3.43228 hours remaining, 207.503906 MB of memory in use. ENERGY: 5316000 676.5320 1908.6653 1843.8858 100.5515 -212493.2930 17888.4196 0.0000 0.0000 34720.3368 -155354.9019 300.5766 -190075.2387 -155261.7722 299.9668 -221.4638 -184.1474 562651.9250 3.0861 3.1015 LDB: ============= START OF LOAD BALANCING ============== 13941.7 LDB: ============== END OF LOAD BALANCING =============== 13941.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13941.7 LDB: ============= START OF LOAD BALANCING ============== 13942 LDB: Largest compute 5785 load 0.026841 is 22.4% of average load 0.119635 LDB: Average compute 0.001364 is 1.1% of average load 0.119635 LDB: TIME 13942 LOAD: AVG 0.119635 MAX 0.168654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.535 MB LDB: TIME 13942 LOAD: AVG 0.119635 MAX 0.168654 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: TIME 13942 LOAD: AVG 0.119635 MAX 0.168654 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: ============== END OF LOAD BALANCING =============== 13942 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13942 PRESSURE: 5317000 -33.7302 132.216 12.7236 132.215 -510.377 90.739 12.7225 90.7403 67.8074 GPRESSURE: 5317000 -23.3642 72.7098 12.7539 160.485 -477.821 71.9048 -18.9316 55.0794 114.679 PRESSAVG: 5317000 8.15217 11.9444 34.5088 11.9444 -3.21714 8.22254 34.5088 8.2225 -18.9111 GPRESSAVG: 5317000 7.96254 11.6757 34.833 12.5008 -2.97512 8.03505 34.5895 8.39801 -19.098 TIMING: 5317000 CPU: 13940.3, 0.00259908/step Wall: 13940.3, 0.00259908/step, 3.38097 hours remaining, 208.730469 MB of memory in use. ENERGY: 5317000 631.4811 1932.0596 1820.4687 119.9560 -212166.8853 17649.2547 0.0000 0.0000 34459.9940 -155553.6713 298.3228 -190013.6653 -155471.8096 299.6309 -158.7666 -128.8352 563269.0601 -4.6587 -4.7035 PRESSURE: 5318000 44.0119 8.28455 6.3045 8.28412 -206.767 -124.292 6.30536 -124.293 62.898 GPRESSURE: 5318000 87.098 87.5667 52.1815 -18.7426 -176.634 -91.1486 25.04 -175.297 94.0409 PRESSAVG: 5318000 30.3045 -31.4715 6.45442 -31.4715 -43.8198 1.04827 6.45447 1.0483 19.8723 GPRESSAVG: 5318000 30.4018 -31.2074 6.66932 -32.0163 -43.8557 1.52479 6.10318 1.0541 19.8673 TIMING: 5318000 CPU: 13942.9, 0.0025856/step Wall: 13942.9, 0.0025856/step, 3.36271 hours remaining, 208.730469 MB of memory in use. ENERGY: 5318000 669.0671 1894.6848 1818.5965 114.1571 -212735.4391 18258.2168 0.0000 0.0000 34526.5781 -155454.1387 298.8992 -189980.7168 -155361.4206 299.8767 -33.2858 1.5017 562168.4863 2.1190 2.1378 PRESSURE: 5319000 -59.285 56.5558 28.0673 56.5555 -167.653 -10.1876 28.0671 -10.1867 -39.8244 GPRESSURE: 5319000 44.5351 57.7559 53.0118 -17.1393 -148.383 78.8878 50.6884 -74.6288 -48.3042 PRESSAVG: 5319000 32.9117 0.497191 -21.4034 0.497158 -22.8347 3.05931 -21.4034 3.0593 -0.784067 GPRESSAVG: 5319000 33.1301 -0.0950712 -21.6109 0.149213 -23.2344 3.08068 -21.4381 3.0297 -0.763636 TIMING: 5319000 CPU: 13945.4, 0.00257567/step Wall: 13945.4, 0.00257567/step, 3.34908 hours remaining, 208.730469 MB of memory in use. ENERGY: 5319000 617.3150 1913.7693 1791.5266 110.9686 -212568.8057 18032.3595 0.0000 0.0000 34619.2254 -155483.6414 299.7013 -190102.8668 -155391.3806 300.0413 -88.9209 -50.7175 564313.0088 3.0976 3.0440 PRESSURE: 5320000 -175.38 -84.4477 77.8278 -84.4485 -230.572 134.025 77.8274 134.026 -125.559 GPRESSURE: 5320000 -139.749 -128.699 54.5325 -64.1181 -272.434 114.933 228.135 201.336 -10.1403 PRESSAVG: 5320000 17.0062 -4.51711 0.349708 -4.51713 -6.36025 -4.08476 0.349718 -4.08476 5.71723 GPRESSAVG: 5320000 16.7383 -4.65918 0.474603 -3.81725 -6.09431 -4.35645 0.362282 -4.17905 5.9022 TIMING: 5320000 CPU: 13948, 0.00257446/step Wall: 13948, 0.00257446/step, 3.3468 hours remaining, 208.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5320000 646.1397 1889.2154 1813.9352 110.1508 -212528.6759 17748.6235 0.0000 0.0000 34827.3956 -155493.2157 301.5034 -190320.6113 -155395.9134 299.8295 -177.1702 -140.7742 562508.4575 5.4544 5.5154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5320000 WRITING COORDINATES TO RESTART FILE AT STEP 5320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13952.1 LDB: ============== END OF LOAD BALANCING =============== 13952.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13952.1 LDB: ============= START OF LOAD BALANCING ============== 13952.3 LDB: Largest compute 5785 load 0.025771 is 21.5% of average load 0.119739 LDB: Average compute 0.001361 is 1.1% of average load 0.119739 LDB: TIME 13952.3 LOAD: AVG 0.119739 MAX 0.17369 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.016 MB LDB: TIME 13952.3 LOAD: AVG 0.119739 MAX 0.17369 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.016 MB LDB: TIME 13952.3 LOAD: AVG 0.119739 MAX 0.17369 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.016 MB LDB: ============== END OF LOAD BALANCING =============== 13952.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13952.3 PRESSURE: 5321000 233.407 125.176 45.7433 125.176 -30.6302 -149.117 45.7422 -149.117 422.282 GPRESSURE: 5321000 237.999 230.246 7.87667 33.825 3.3485 -46.6487 -23.1521 -231.95 487.295 PRESSAVG: 5321000 12.3762 17.4249 21.063 17.4249 8.19595 -22.0243 21.063 -22.0244 17.7531 GPRESSAVG: 5321000 12.355 17.5714 20.6341 16.9643 8.29285 -22.2777 21.3238 -21.5984 17.7455 TIMING: 5321000 CPU: 13950.6, 0.00262755/step Wall: 13950.6, 0.00262755/step, 3.41509 hours remaining, 208.789062 MB of memory in use. ENERGY: 5321000 639.3243 1847.8246 1804.3163 104.6708 -212967.6291 18485.4768 0.0000 0.0000 34671.8220 -155414.1943 300.1566 -190086.0163 -155310.8851 300.1990 208.3530 242.8809 562075.8181 12.7751 12.7978 PRESSURE: 5322000 125.273 -15.6334 -12.7042 -15.6321 98.0481 -18.6633 -12.7048 -18.6646 -21.823 GPRESSURE: 5322000 184.37 -50.7565 -113.049 1.1157 82.5052 51.9188 22.3846 -50.3803 26.3427 PRESSAVG: 5322000 23.7825 -11.693 -15.8001 -11.693 -17.5092 -14.2347 -15.8001 -14.2347 -13.3296 GPRESSAVG: 5322000 23.758 -11.8139 -15.499 -11.5869 -17.6129 -13.8277 -16.0917 -14.6663 -13.2533 TIMING: 5322000 CPU: 13953.2, 0.00259095/step Wall: 13953.2, 0.00259095/step, 3.3668 hours remaining, 208.789062 MB of memory in use. ENERGY: 5322000 616.2287 1840.2000 1820.3466 114.5627 -212436.7900 18172.5001 0.0000 0.0000 34609.5062 -155263.4456 299.6172 -189872.9518 -155172.3584 300.4099 67.1662 97.7392 563989.7886 -2.3521 -2.3694 PRESSURE: 5323000 -23.6766 258.804 184.42 258.803 59.6037 112.62 184.421 112.621 -159.891 GPRESSURE: 5323000 -10.9941 272.395 118.225 193.227 71.6627 149.148 268.355 65.4945 -80.8147 PRESSAVG: 5323000 10.2288 12.222 9.05023 12.222 26.2344 20.5071 9.05024 20.5071 -5.89341 GPRESSAVG: 5323000 10.3214 12.5361 9.26888 12.1592 26.3711 19.8097 9.10447 20.9367 -6.06366 TIMING: 5323000 CPU: 13955.8, 0.00259105/step Wall: 13955.8, 0.00259105/step, 3.3662 hours remaining, 208.789062 MB of memory in use. ENERGY: 5323000 633.5088 1797.9477 1839.6909 103.5083 -212723.4084 18258.2983 0.0000 0.0000 34619.6814 -155470.7729 299.7052 -190090.4543 -155378.8026 300.8144 -41.3215 -6.7154 563363.6761 10.1899 10.2096 PRESSURE: 5324000 31.729 -35.3587 -94.0561 -35.3598 33.9993 -11.5924 -94.0559 -11.5929 20.1 GPRESSURE: 5324000 16.3778 -40.0109 -131.379 -50.584 102.602 -67.5172 -36.1221 -24.6784 55.6806 PRESSAVG: 5324000 0.349688 36.9544 9.11786 36.9544 -22.9742 -17.9728 9.11788 -17.9727 3.29436 GPRESSAVG: 5324000 0.165477 37.3277 9.2205 37.0364 -22.7385 -17.6777 9.15821 -18.2224 3.38579 TIMING: 5324000 CPU: 13958.4, 0.00258624/step Wall: 13958.4, 0.00258624/step, 3.35924 hours remaining, 208.789062 MB of memory in use. ENERGY: 5324000 653.7845 1862.8438 1820.6034 114.6012 -212739.8646 18166.6550 0.0000 0.0000 34620.0729 -155501.3038 299.7086 -190121.3767 -155409.7388 299.2886 28.6094 58.2199 562749.1336 -6.4434 -6.3958 LDB: ============= START OF LOAD BALANCING ============== 13962.4 LDB: ============== END OF LOAD BALANCING =============== 13962.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13962.4 LDB: ============= START OF LOAD BALANCING ============== 13962.7 LDB: Largest compute 5786 load 0.025013 is 20.9% of average load 0.119707 LDB: Average compute 0.001361 is 1.1% of average load 0.119707 LDB: TIME 13962.7 LOAD: AVG 0.119707 MAX 0.175105 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 13962.7 LOAD: AVG 0.119707 MAX 0.175105 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: TIME 13962.7 LOAD: AVG 0.119707 MAX 0.175105 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13962.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 13962.7 Info: useSync: 0 useProxySync: 0 PRESSURE: 5325000 74.9329 -25.6943 25.9592 -25.6936 -236.544 160.39 25.9589 160.391 -207.145 GPRESSURE: 5325000 62.1718 -41.1657 41.9296 15.8439 -227.266 132.605 1.84726 184.704 -95.2754 PRESSAVG: 5325000 -14.4969 3.81311 9.90003 3.81314 7.6224 35.8814 9.90006 35.8814 2.79247 GPRESSAVG: 5325000 -14.4948 3.03418 10.0347 4.05807 7.46337 36.1039 9.78889 35.7692 2.93376 TIMING: 5325000 CPU: 13961, 0.00259688/step Wall: 13961, 0.00259688/step, 3.37233 hours remaining, 208.421875 MB of memory in use. ENERGY: 5325000 616.1879 1911.9628 1813.6579 101.5396 -212881.4135 17959.8732 0.0000 0.0000 34451.9745 -156026.2177 298.2534 -190478.1922 -155933.2888 299.0095 -122.9188 -86.7899 561417.7573 -1.3607 -1.3659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5325000 WRITING COORDINATES TO RESTART FILE AT STEP 5325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5326000 -156.3 -81.7819 12.8362 -81.7824 -68.2967 -14.1166 12.8366 -14.1173 -243.67 GPRESSURE: 5326000 -114.559 14.0793 45.8692 -73.7779 -1.14753 -15.6182 6.61189 58.2837 -263.388 PRESSAVG: 5326000 -8.53006 10.3629 24.6165 10.3629 12.8306 18.7351 24.6165 18.7351 -2.97478 GPRESSAVG: 5326000 -8.4845 11.0455 24.4229 9.85495 13.0774 18.7235 24.6468 18.8499 -3.24522 TIMING: 5326000 CPU: 13963.6, 0.00259931/step Wall: 13963.6, 0.00259931/step, 3.37478 hours remaining, 208.625000 MB of memory in use. ENERGY: 5326000 644.9934 1900.8520 1826.1274 115.6133 -212963.8067 18130.1951 0.0000 0.0000 34308.3137 -156037.7119 297.0097 -190346.0255 -155945.7397 299.0987 -156.0891 -126.3648 562495.1742 0.4419 0.4492 PRESSURE: 5327000 -33.3113 -113.887 57.1247 -113.888 -128.295 -106.463 57.1253 -106.464 244.719 GPRESSURE: 5327000 31.2337 -55.1877 76.0054 -132.924 -90.2295 -137.31 -31.1944 -124.036 250.097 PRESSAVG: 5327000 6.8846 -7.86387 4.66442 -7.86389 35.8747 33.8746 4.66438 33.8745 -42.4546 GPRESSAVG: 5327000 6.76942 -8.54767 4.46826 -7.50378 35.8592 34.1247 4.87622 33.8888 -42.2095 TIMING: 5327000 CPU: 13966.2, 0.00257903/step Wall: 13966.2, 0.00257903/step, 3.34773 hours remaining, 208.625000 MB of memory in use. ENERGY: 5327000 614.7943 1884.2903 1808.7192 106.0599 -213198.4337 18291.1141 0.0000 0.0000 34614.8523 -155878.6038 299.6634 -190493.4560 -155781.9061 298.1912 27.7041 63.7006 563609.9210 0.1015 0.1397 PRESSURE: 5328000 6.20119 114.242 141.555 114.242 -262.509 41.7303 141.555 41.7326 130.876 GPRESSURE: 5328000 -1.17155 146.652 52.4158 63.0592 -189.137 -23.8875 217.248 -75.7097 163.384 PRESSAVG: 5328000 -36.5665 0.658362 8.44019 0.658342 20.7207 -26.2335 8.44017 -26.2335 5.30057 GPRESSAVG: 5328000 -36.4284 0.882711 8.76896 0.475278 20.4989 -26.166 8.23597 -26.4283 5.39342 TIMING: 5328000 CPU: 13968.8, 0.00258842/step Wall: 13968.8, 0.00258842/step, 3.3592 hours remaining, 208.625000 MB of memory in use. ENERGY: 5328000 694.6863 1949.2170 1814.8405 97.3104 -213323.2845 18248.2678 0.0000 0.0000 34651.4665 -155867.4961 299.9804 -190518.9626 -155777.8200 298.9300 -41.8107 -8.9749 562949.3981 -3.5151 -3.5120 LDB: ============= START OF LOAD BALANCING ============== 13972.8 LDB: ============== END OF LOAD BALANCING =============== 13972.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13972.8 LDB: ============= START OF LOAD BALANCING ============== 13973 LDB: Largest compute 5785 load 0.026595 is 22.2% of average load 0.119750 LDB: Average compute 0.001363 is 1.1% of average load 0.119750 LDB: TIME 13973 LOAD: AVG 0.11975 MAX 0.174499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 13973.1 LOAD: AVG 0.11975 MAX 0.174499 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.91 MB LDB: TIME 13973.1 LOAD: AVG 0.11975 MAX 0.174499 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.91 MB LDB: ============== END OF LOAD BALANCING =============== 13973.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13973.1 PRESSURE: 5329000 5.36207 110.719 -185.764 110.718 12.4832 51.3098 -185.764 51.3093 -223.702 GPRESSURE: 5329000 41.7334 12.5362 -228.906 121.106 48.4352 21.4368 -90.9469 -14.077 -189.649 PRESSAVG: 5329000 -10.0168 -3.20206 17.1813 -3.20206 16.6068 -0.35142 17.1813 -0.351476 -11.5304 GPRESSAVG: 5329000 -9.82353 -3.23191 16.9627 -3.22488 16.6151 -0.346179 17.3917 0.157394 -11.9674 TIMING: 5329000 CPU: 13971.4, 0.00259267/step Wall: 13971.4, 0.00259267/step, 3.36399 hours remaining, 208.218750 MB of memory in use. ENERGY: 5329000 639.1763 1888.3076 1809.5273 100.7530 -213147.0958 18201.6134 0.0000 0.0000 34375.3818 -156132.3364 297.5903 -190507.7182 -156039.7629 298.5472 -68.6189 -33.1602 562328.2949 -1.6468 -1.7253 PRESSURE: 5330000 258.029 -108.81 -81.4234 -108.81 7.50326 -66.8739 -81.4241 -66.8731 8.64169 GPRESSURE: 5330000 223.212 -130.315 -98.8232 -70.8692 108.184 -123.411 -150.049 -0.218248 40.4239 PRESSAVG: 5330000 5.42694 15.7229 6.98167 15.7229 7.04628 3.36712 6.98167 3.36713 5.10621 GPRESSAVG: 5330000 5.12196 15.6905 7.44326 15.7897 7.11368 2.73727 6.80257 3.49059 5.03464 TIMING: 5330000 CPU: 13973.9, 0.00258909/step Wall: 13973.9, 0.00258909/step, 3.35863 hours remaining, 208.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5330000 653.8885 1849.0400 1845.3375 112.8453 -212894.8420 18246.9091 0.0000 0.0000 34507.1494 -155679.6721 298.7310 -190186.8215 -155589.0357 298.4308 91.3912 123.9399 561007.6125 5.8598 5.7568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5330000 WRITING COORDINATES TO RESTART FILE AT STEP 5330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5331000 -246.351 66.6286 200.604 66.6279 -174.165 -131.081 200.604 -131.079 -147.648 GPRESSURE: 5331000 -204.505 118.309 174.314 59.6789 -92.6719 -47.5908 132.932 -224.558 -167.063 PRESSAVG: 5331000 -48.5922 13.5249 19.5163 13.525 25.71 -27.7109 19.5163 -27.7109 -0.566645 GPRESSAVG: 5331000 -48.4405 13.8583 19.4539 12.9604 25.4965 -27.8129 20.1067 -28.0402 -0.485454 TIMING: 5331000 CPU: 13976.7, 0.00274918/step Wall: 13976.7, 0.00274918/step, 3.56554 hours remaining, 208.421875 MB of memory in use. ENERGY: 5331000 606.6711 1870.1262 1798.8598 106.2410 -212522.9304 17936.5118 0.0000 0.0000 34320.0748 -155884.4456 297.1115 -190204.5204 -155791.3575 298.4041 -189.3880 -154.7466 563869.0363 -7.8163 -7.8098 PRESSURE: 5332000 20.9216 -34.0716 -242.612 -34.0718 -69.0265 8.73609 -242.614 8.73874 97.8904 GPRESSURE: 5332000 73.6516 31.3851 -265.744 -10.5032 32.0042 103.103 -139.038 -102.813 47.4728 PRESSAVG: 5332000 -11.6614 -32.5261 -26.4553 -32.5262 12.8937 -5.81669 -26.4552 -5.81667 -3.88243 GPRESSAVG: 5332000 -11.4268 -32.5871 -26.7328 -32.1234 13.0619 -5.21742 -26.6782 -5.5365 -4.15739 TIMING: 5332000 CPU: 13979.3, 0.00259645/step Wall: 13979.3, 0.00259645/step, 3.36673 hours remaining, 208.421875 MB of memory in use. ENERGY: 5332000 610.9711 1862.4810 1829.0714 113.7498 -213457.3854 18509.6945 0.0000 0.0000 34354.7600 -156176.6576 297.4118 -190531.4176 -156080.5291 297.5728 16.5952 51.0428 563684.7183 -0.8834 -0.8408 LDB: ============= START OF LOAD BALANCING ============== 13983.3 LDB: ============== END OF LOAD BALANCING =============== 13983.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13983.3 LDB: ============= START OF LOAD BALANCING ============== 13983.6 LDB: Largest compute 5785 load 0.026617 is 22.3% of average load 0.119620 LDB: Average compute 0.001360 is 1.1% of average load 0.119620 LDB: TIME 13983.6 LOAD: AVG 0.11962 MAX 0.17295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.988 MB LDB: TIME 13983.6 LOAD: AVG 0.11962 MAX 0.17295 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: TIME 13983.6 LOAD: AVG 0.11962 MAX 0.17295 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: ============== END OF LOAD BALANCING =============== 13983.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13983.6 PRESSURE: 5333000 -147.211 47.0644 -46.868 47.0641 37.8764 72.7549 -46.8672 72.7568 -118.005 GPRESSURE: 5333000 -64.3338 18.8492 18.5511 -81.349 87.2792 -3.23086 -36.319 162.956 -150.015 PRESSAVG: 5333000 5.79059 -22.3957 -14.7535 -22.3957 29.2823 32.8274 -14.7535 32.8274 -14.4705 GPRESSAVG: 5333000 5.9722 -22.1016 -14.1754 -22.4653 29.3161 32.534 -15.0379 32.8187 -14.5734 TIMING: 5333000 CPU: 13981.9, 0.0026043/step Wall: 13981.9, 0.0026043/step, 3.37619 hours remaining, 209.246094 MB of memory in use. ENERGY: 5333000 668.0314 1845.4001 1825.2228 102.4847 -213159.2520 18260.4226 0.0000 0.0000 34442.5788 -156015.1118 298.1721 -190457.6906 -155928.6329 297.7472 -75.7800 -42.3565 561470.4395 6.8674 6.9049 PRESSURE: 5334000 -68.4721 -52.3212 63.2105 -52.3215 -93.6608 95.2609 63.2112 95.2614 -62.5603 GPRESSURE: 5334000 23.4746 -121.035 138.764 20.2453 -121.383 157.025 -7.99026 57.654 -52.5121 PRESSAVG: 5334000 -0.987976 41.2805 22.8211 41.2805 -6.65745 -15.2737 22.8211 -15.2737 -17.382 GPRESSAVG: 5334000 -0.960138 40.862 22.5121 41.1457 -6.80047 -15.5263 22.7681 -15.5196 -17.2257 TIMING: 5334000 CPU: 13984.5, 0.00258427/step Wall: 13984.5, 0.00258427/step, 3.3495 hours remaining, 209.304688 MB of memory in use. ENERGY: 5334000 609.6211 1969.9594 1853.5427 124.0983 -213081.4172 18210.9664 0.0000 0.0000 34294.4933 -156018.7359 296.8901 -190313.2292 -155928.5881 298.2096 -74.8978 -50.1401 562630.4638 -8.3425 -8.3288 PRESSURE: 5335000 -565.51 102.761 -19.0145 102.76 -269.541 84.6486 -19.0138 84.648 -133.244 GPRESSURE: 5335000 -553.59 26.3423 -100.651 168.224 -208.333 53.8391 99.9581 149.825 -110.113 PRESSAVG: 5335000 16.8285 6.3264 -10.6245 6.32636 22.8177 13.4259 -10.6245 13.4259 -44.6825 GPRESSAVG: 5335000 16.6745 6.30431 -10.6449 6.45745 22.9163 13.6506 -10.5394 13.8352 -44.4132 TIMING: 5335000 CPU: 13987.1, 0.00259103/step Wall: 13987.1, 0.00259103/step, 3.35754 hours remaining, 209.304688 MB of memory in use. ENERGY: 5335000 635.0206 1880.6157 1827.9075 111.1446 -212364.8957 17602.7277 0.0000 0.0000 34367.7812 -155939.6984 297.5245 -190307.4796 -155842.1418 298.3353 -322.7650 -290.6785 563260.8459 -1.6788 -1.6075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5335000 WRITING COORDINATES TO RESTART FILE AT STEP 5335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5336000 -39.4664 11.6707 68.2013 11.6699 -42.4173 -57.7996 68.2005 -57.8008 96.4209 GPRESSURE: 5336000 -7.50734 69.0781 89.3818 -24.9559 -8.2693 -57.0321 33.107 -80.0354 127.726 PRESSAVG: 5336000 17.4977 -4.31422 5.95268 -4.31424 -4.30538 48.2706 5.95267 48.2705 -3.73298 GPRESSAVG: 5336000 17.259 -4.51089 6.12341 -4.02958 -4.06784 47.9937 5.5988 48.1361 -3.92613 TIMING: 5336000 CPU: 13989.7, 0.00263238/step Wall: 13989.7, 0.00263238/step, 3.4104 hours remaining, 209.304688 MB of memory in use. ENERGY: 5336000 655.1960 1923.2580 1793.7598 112.3157 -213311.5829 18109.4957 0.0000 0.0000 34765.2936 -155952.2641 300.9658 -190717.5577 -155860.2624 298.5946 4.8457 37.3166 562367.1386 3.1531 3.0883 LDB: ============= START OF LOAD BALANCING ============== 13993.7 LDB: ============== END OF LOAD BALANCING =============== 13993.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13993.7 LDB: ============= START OF LOAD BALANCING ============== 13994 LDB: Largest compute 5785 load 0.027650 is 23.1% of average load 0.119738 LDB: Average compute 0.001360 is 1.1% of average load 0.119738 LDB: TIME 13994 LOAD: AVG 0.119738 MAX 0.172298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 13994 LOAD: AVG 0.119738 MAX 0.172298 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: TIME 13994 LOAD: AVG 0.119738 MAX 0.172298 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13994 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13994 PRESSURE: 5337000 -260.093 -282.581 -58.0224 -282.58 -76.6446 -175.226 -58.0211 -175.226 -52.5065 GPRESSURE: 5337000 -245.215 -251.213 -3.51785 -265.201 -62.3201 -163.141 -109.178 -153.504 19.5996 PRESSAVG: 5337000 -0.615488 -20.4239 -3.66982 -20.4239 4.44139 -0.535659 -3.66981 -0.535659 -23.2876 GPRESSAVG: 5337000 -0.278495 -20.1938 -3.50477 -20.2498 4.40427 -0.210357 -3.67798 -0.936848 -23.5105 TIMING: 5337000 CPU: 13992.3, 0.00260486/step Wall: 13992.3, 0.00260486/step, 3.37402 hours remaining, 206.992188 MB of memory in use. ENERGY: 5337000 676.5489 1986.3696 1803.3543 115.1959 -212764.3630 18050.3660 0.0000 0.0000 34577.9222 -155554.6061 299.3437 -190132.5283 -155463.1814 299.0418 -129.7480 -95.9784 563205.2354 -6.4872 -6.4616 PRESSURE: 5338000 -48.4362 30.3645 99.9738 30.3644 -61.5751 -131.984 99.9737 -131.983 72.2934 GPRESSURE: 5338000 1.82723 32.2729 118.445 29.845 -20.99 -121.194 78.3176 -70.0213 78.1189 PRESSAVG: 5338000 -34.9732 -8.73298 -29.4539 -8.73294 3.32441 24.1611 -29.4539 24.1611 25.8713 GPRESSAVG: 5338000 -34.7149 -9.26959 -29.6755 -8.5874 3.30922 24.091 -29.6072 24.2602 25.706 TIMING: 5338000 CPU: 13994.9, 0.00259052/step Wall: 13994.9, 0.00259052/step, 3.35472 hours remaining, 206.992188 MB of memory in use. ENERGY: 5338000 662.2481 1939.4420 1821.2523 116.6290 -213022.8828 18177.4845 0.0000 0.0000 34565.9371 -155739.8898 299.2400 -190305.8269 -155646.2252 299.1367 -12.5726 19.6520 562351.7205 -1.9258 -1.8999 PRESSURE: 5339000 47.4882 -205.816 12.7415 -205.816 -135.245 120.052 12.7407 120.052 207.139 GPRESSURE: 5339000 62.004 -106.77 -17.2086 -283.447 -80.6695 245.982 38.9608 90.5564 226.727 PRESSAVG: 5339000 4.7872 -8.30793 9.49537 -8.30796 -27.2165 27.9962 9.49535 27.9962 53.1782 GPRESSAVG: 5339000 4.61067 -8.07278 9.57113 -8.17789 -27.1865 27.7009 9.90962 28.1317 53.3805 TIMING: 5339000 CPU: 13997.5, 0.00258713/step Wall: 13997.5, 0.00258713/step, 3.34962 hours remaining, 206.992188 MB of memory in use. ENERGY: 5339000 645.5552 1914.6681 1819.4828 111.0000 -213119.4213 18400.8362 0.0000 0.0000 34503.2004 -155724.6786 298.6969 -190227.8791 -155628.1724 299.5246 39.7941 69.3539 561878.7807 10.2496 10.2682 PRESSURE: 5340000 -98.5944 -27.5878 -16.0954 -27.5893 82.5061 56.4886 -16.0945 56.4896 19.4143 GPRESSURE: 5340000 -32.6624 40.3858 -31.2088 -15.0541 90.9298 99.4228 -21.4391 58.432 58.3076 PRESSAVG: 5340000 -20.1759 20.0691 1.14651 20.0691 9.13985 36.2819 1.14653 36.2819 8.60263 GPRESSAVG: 5340000 -20.2387 20.3016 1.04394 20.0958 9.19916 36.4279 0.979214 36.3281 8.63216 TIMING: 5340000 CPU: 14000.1, 0.00258929/step Wall: 14000.1, 0.00258929/step, 3.35169 hours remaining, 206.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5340000 643.5029 1914.4914 1816.2343 116.7176 -212820.8666 18194.4530 0.0000 0.0000 34532.2269 -155603.2405 298.9481 -190135.4674 -155521.0136 299.6309 1.1087 38.8583 561851.2152 -0.8111 -0.8025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5340000 WRITING COORDINATES TO RESTART FILE AT STEP 5340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14004.1 LDB: ============== END OF LOAD BALANCING =============== 14004.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14004.1 LDB: ============= START OF LOAD BALANCING ============== 14004.4 LDB: Largest compute 5785 load 0.027726 is 23.2% of average load 0.119690 LDB: Average compute 0.001365 is 1.1% of average load 0.119690 LDB: TIME 14004.4 LOAD: AVG 0.11969 MAX 0.170078 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.527 MB LDB: TIME 14004.4 LOAD: AVG 0.11969 MAX 0.170078 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: TIME 14004.4 LOAD: AVG 0.11969 MAX 0.170078 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: ============== END OF LOAD BALANCING =============== 14004.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14004.4 PRESSURE: 5341000 3.00791 -108.022 54.4732 -108.023 1.90511 -51.174 54.4727 -51.1751 82.4341 GPRESSURE: 5341000 30.266 -184.672 140.709 -39.3211 30.469 -34.9435 103.149 -28.3556 125.649 PRESSAVG: 5341000 34.3157 12.756 3.44774 12.7559 -22.6009 26.7786 3.44776 26.7786 -24.3777 GPRESSAVG: 5341000 34.1381 12.2752 3.06314 12.7095 -22.1768 26.8789 4.06858 26.378 -24.5208 TIMING: 5341000 CPU: 14002.7, 0.00262078/step Wall: 14002.7, 0.00262078/step, 3.39172 hours remaining, 209.058594 MB of memory in use. ENERGY: 5341000 638.5132 1954.4527 1816.0709 119.8367 -212932.0703 18375.4778 0.0000 0.0000 34782.9551 -155244.7640 301.1187 -190027.7191 -155151.2140 299.7906 29.1157 62.1280 564552.3082 -4.2210 -4.1865 PRESSURE: 5342000 -37.0067 2.66705 48.8618 2.66747 -168.833 1.45179 48.8613 1.45066 41.7754 GPRESSURE: 5342000 25.7493 -4.69288 59.2284 -2.63128 -180.565 -61.0176 50.0953 48.7315 82.1109 PRESSAVG: 5342000 28.1792 -20.0816 31.302 -20.0816 -7.25383 50.1022 31.3019 50.1022 -0.78063 GPRESSAVG: 5342000 28.1406 -19.4665 31.3564 -20.9959 -7.63973 49.6426 31.1314 50.5547 -0.50393 TIMING: 5342000 CPU: 14005.3, 0.00260041/step Wall: 14005.3, 0.00260041/step, 3.36465 hours remaining, 209.058594 MB of memory in use. ENERGY: 5342000 636.3845 1861.8149 1821.0244 101.9742 -212757.3884 18168.7994 0.0000 0.0000 34505.6065 -155661.7845 298.7177 -190167.3910 -155568.2859 299.9599 -54.6881 -24.2351 562918.4462 6.7149 6.6657 PRESSURE: 5343000 75.0115 -120.461 100.455 -120.461 2.76397 -38.9694 100.454 -38.9699 -241.47 GPRESSURE: 5343000 108.778 -116.366 96.3901 -39.7144 42.0409 12.6204 121.178 -28.0095 -201.024 PRESSAVG: 5343000 44.9147 -21.393 25.7023 -21.393 -28.7506 29.1833 25.7024 29.1833 -12.434 GPRESSAVG: 5343000 44.9725 -21.943 25.9054 -21.3874 -28.7223 29.7435 25.5744 28.517 -12.4193 TIMING: 5343000 CPU: 14007.9, 0.0025929/step Wall: 14007.9, 0.0025929/step, 3.35421 hours remaining, 209.058594 MB of memory in use. ENERGY: 5343000 632.0696 1899.5498 1787.5694 118.2125 -213000.9924 18070.0844 0.0000 0.0000 34772.8531 -155720.6536 301.0313 -190493.5067 -155625.0224 299.4515 -54.5647 -16.7351 560650.8855 1.2433 1.2770 PRESSURE: 5344000 233.382 105.717 -11.5494 105.716 35.4766 61.6849 -11.5489 61.6844 120.569 GPRESSURE: 5344000 275.032 151.996 30.2829 69.4654 54.7582 14.8944 -74.1582 32.5213 153.358 PRESSAVG: 5344000 55.8574 -0.336927 -1.59659 -0.336958 -82.8845 -8.9093 -1.59661 -8.90928 44.9706 GPRESSAVG: 5344000 55.925 -0.186796 -1.77061 -0.20557 -82.8395 -9.03496 -2.08179 -8.57512 44.8273 TIMING: 5344000 CPU: 14010.5, 0.00258844/step Wall: 14010.5, 0.00258844/step, 3.34771 hours remaining, 209.058594 MB of memory in use. ENERGY: 5344000 617.8784 1918.6538 1842.6377 108.9370 -213204.3853 18214.7568 0.0000 0.0000 34662.8051 -155838.7165 300.0786 -190501.5216 -155750.3483 299.3447 129.8093 161.0493 561194.2482 5.9812 5.9709 LDB: ============= START OF LOAD BALANCING ============== 14014.5 LDB: ============== END OF LOAD BALANCING =============== 14014.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14014.5 LDB: ============= START OF LOAD BALANCING ============== 14014.8 LDB: Largest compute 5785 load 0.027680 is 23.1% of average load 0.119689 LDB: Average compute 0.001369 is 1.1% of average load 0.119689 LDB: TIME 14014.8 LOAD: AVG 0.119689 MAX 0.171882 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.73 MB LDB: TIME 14014.8 LOAD: AVG 0.119689 MAX 0.171882 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: TIME 14014.8 LOAD: AVG 0.119689 MAX 0.171882 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14014.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14014.8 PRESSURE: 5345000 -108.529 29.3813 164.168 29.3829 -100.495 -150.275 164.166 -150.274 105.734 GPRESSURE: 5345000 -70.2149 -19.7078 41.1337 -35.1649 -23.7512 -96.2458 251.842 -173.123 96.0086 PRESSAVG: 5345000 -42.8758 0.266976 15.1107 0.266954 36.1074 -25.0375 15.1107 -25.0375 3.50057 GPRESSAVG: 5345000 -42.8254 0.100555 15.0509 0.223851 36.1378 -25.2354 16.0607 -25.5606 3.40939 TIMING: 5345000 CPU: 14013.1, 0.00260913/step Wall: 14013.1, 0.00260913/step, 3.37375 hours remaining, 209.757812 MB of memory in use. ENERGY: 5345000 616.2518 1884.4122 1828.9851 115.9325 -212658.7605 18133.3404 0.0000 0.0000 34548.5606 -155531.2779 299.0895 -190079.8386 -155439.9326 299.1110 -34.4298 0.6808 562930.7344 -1.0893 -1.0927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5345000 WRITING COORDINATES TO RESTART FILE AT STEP 5345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5346000 -123.425 39.4245 117.793 39.4239 -161.508 83.5958 117.794 83.5951 336.281 GPRESSURE: 5346000 -109.018 129.125 133.434 80.0081 -108.702 128.106 118.318 -23.1788 366.598 PRESSAVG: 5346000 -41.1535 26.4771 6.93863 26.4771 6.57272 -3.96492 6.93863 -3.96495 38.7703 GPRESSAVG: 5346000 -40.8367 26.4033 7.41172 26.5974 6.21719 -4.00509 6.39969 -3.81635 38.7618 TIMING: 5346000 CPU: 14015.8, 0.00271284/step Wall: 14015.8, 0.00271284/step, 3.5071 hours remaining, 209.757812 MB of memory in use. ENERGY: 5346000 608.4949 1882.1496 1838.2221 106.9189 -213233.0697 18264.7923 0.0000 0.0000 34627.7078 -155904.7843 299.7747 -190532.4920 -155812.0326 299.0446 17.1161 49.6257 561982.0435 1.3965 1.3807 PRESSURE: 5347000 -151.644 15.6053 153.955 15.6045 23.0381 25.1819 153.956 25.182 -9.95484 GPRESSURE: 5347000 -104.372 13.261 137.529 10.1744 49.4397 -52.1212 136.94 122.864 19.4725 PRESSAVG: 5347000 8.83634 -0.522985 -14.3996 -0.522981 -5.76979 -13.8431 -14.3996 -13.8431 7.7303 GPRESSAVG: 5347000 8.48915 -0.387113 -14.395 -0.836554 -5.59894 -13.901 -14.7252 -13.7125 7.92267 TIMING: 5347000 CPU: 14018.4, 0.00259281/step Wall: 14018.4, 0.00259281/step, 3.3512 hours remaining, 209.757812 MB of memory in use. ENERGY: 5347000 655.9411 1874.6720 1803.4748 106.1626 -213066.8061 18226.0464 0.0000 0.0000 34657.2739 -155743.2353 300.0307 -190400.5092 -155649.7487 299.0682 -46.1869 -11.8201 561206.1369 3.5990 3.6043 PRESSURE: 5348000 36.8636 -180.395 -33.0534 -180.396 166.287 55.5724 -33.0529 55.5739 -120.988 GPRESSURE: 5348000 36.1043 -199.32 61.5221 -186.1 203.962 125.997 -86.1714 65.187 -46.9196 PRESSAVG: 5348000 4.86999 -35.3981 1.10803 -35.3981 -19.7556 21.1353 1.10798 21.1353 13.1185 GPRESSAVG: 5348000 4.87452 -35.4044 1.11173 -35.3258 -19.4484 21.7391 1.43835 21.2074 12.9743 TIMING: 5348000 CPU: 14021, 0.00259542/step Wall: 14021, 0.00259542/step, 3.35386 hours remaining, 209.757812 MB of memory in use. ENERGY: 5348000 658.5558 1901.9551 1806.9907 106.3293 -212943.2879 18176.3135 0.0000 0.0000 34436.1970 -155856.9464 298.1168 -190293.1434 -155767.0808 299.3260 27.3876 64.3821 560208.2226 -0.5890 -0.5332 LDB: ============= START OF LOAD BALANCING ============== 14025 LDB: ============== END OF LOAD BALANCING =============== 14025 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14025 LDB: ============= START OF LOAD BALANCING ============== 14025.3 LDB: Largest compute 5785 load 0.028077 is 23.5% of average load 0.119724 LDB: Average compute 0.001365 is 1.1% of average load 0.119724 LDB: TIME 14025.3 LOAD: AVG 0.119724 MAX 0.170238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 14025.3 LOAD: AVG 0.119724 MAX 0.170238 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: TIME 14025.3 LOAD: AVG 0.119724 MAX 0.170238 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: ============== END OF LOAD BALANCING =============== 14025.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14025.3 PRESSURE: 5349000 -233.817 -26.3051 6.95881 -26.3042 77.863 -97.4457 6.95832 -97.4461 11.9749 GPRESSURE: 5349000 -182.005 8.20047 -25.687 -49.3665 79.211 -138.369 103.297 -80.2121 44.533 PRESSAVG: 5349000 -11.1652 21.6274 23.9002 21.6274 -26.7305 3.27907 23.9002 3.27909 26.1981 GPRESSAVG: 5349000 -10.6811 21.8553 23.7625 21.6407 -26.6694 3.07492 24.037 3.21887 26.0555 TIMING: 5349000 CPU: 14023.6, 0.00260842/step Wall: 14023.6, 0.00260842/step, 3.36994 hours remaining, 209.179688 MB of memory in use. ENERGY: 5349000 637.9688 1922.0278 1787.2456 99.7954 -212751.5447 18079.5830 0.0000 0.0000 34704.7538 -155520.1703 300.4417 -190224.9241 -155433.2901 299.5259 -47.9929 -19.4205 561788.4319 -3.8992 -3.7650 PRESSURE: 5350000 -65.2969 -33.9672 77.2495 -33.9682 -109.993 -21.1498 77.25 -21.1506 -84.3995 GPRESSURE: 5350000 -4.45767 -41.333 92.0805 -76.1934 -123.506 -115.246 71.7514 -17.6023 -37.7635 PRESSAVG: 5350000 -32.8063 31.1545 -20.6681 31.1545 12.3916 -11.7626 -20.6681 -11.7625 11.5695 GPRESSAVG: 5350000 -33.064 31.2348 -20.3158 31.3916 12.534 -11.7084 -20.7967 -12.0824 11.7582 TIMING: 5350000 CPU: 14026.2, 0.00259377/step Wall: 14026.2, 0.00259377/step, 3.35029 hours remaining, 209.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5350000 649.2388 1888.3907 1810.2916 118.1579 -212783.4511 18091.8354 0.0000 0.0000 34580.3858 -155645.1509 299.3651 -190225.5367 -155548.5649 299.7006 -86.5633 -55.2423 563169.6593 -2.9484 -2.9239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5350000 WRITING COORDINATES TO RESTART FILE AT STEP 5350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5351000 160.752 -79.2289 195.029 -79.2282 164.419 85.7738 195.029 85.7739 -25.0476 GPRESSURE: 5351000 202.861 -65.2291 318.947 -77.5597 180.648 121.823 158.141 -3.32148 20.7193 PRESSAVG: 5351000 -32.2517 -20.6088 9.40743 -20.6088 25.4438 -2.44861 9.40748 -2.44853 12.4746 GPRESSAVG: 5351000 -32.2265 -20.8145 9.41437 -20.7488 25.0886 -2.52477 9.05253 -2.24976 12.7836 TIMING: 5351000 CPU: 14028.9, 0.00271391/step Wall: 14028.9, 0.00271391/step, 3.50471 hours remaining, 209.382812 MB of memory in use. ENERGY: 5351000 619.2368 1872.2457 1804.1896 97.0104 -213297.2539 18292.2256 0.0000 0.0000 34606.5025 -156005.8434 299.5912 -190612.3459 -155910.3882 298.7278 100.0410 134.7430 560491.7257 1.8889 1.8819 PRESSURE: 5352000 -265.801 77.7053 8.4957 77.7048 34.755 50.7387 8.49582 50.7373 43.7681 GPRESSURE: 5352000 -259.219 58.7255 36.5403 90.0959 99.4486 -44.5076 -10.1307 145.582 60.9461 PRESSAVG: 5352000 -22.2769 10.3083 5.55961 10.3083 -21.6108 -9.66332 5.55964 -9.66333 42.9231 GPRESSAVG: 5352000 -22.0268 10.4804 5.27035 10.2708 -21.4193 -9.65824 5.71653 -9.33827 42.5659 TIMING: 5352000 CPU: 14031.5, 0.00259144/step Wall: 14031.5, 0.00259144/step, 3.34584 hours remaining, 209.382812 MB of memory in use. ENERGY: 5352000 656.4777 1956.7295 1836.6477 107.7517 -213186.3062 18353.3643 0.0000 0.0000 34584.5902 -155690.7451 299.4015 -190275.3353 -155598.0498 298.6547 -62.4261 -32.9414 562091.3920 -0.3215 -0.2934 LDB: ============= START OF LOAD BALANCING ============== 14035.5 LDB: ============== END OF LOAD BALANCING =============== 14035.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14035.5 LDB: ============= START OF LOAD BALANCING ============== 14035.8 LDB: Largest compute 5785 load 0.025856 is 21.6% of average load 0.119699 LDB: Average compute 0.001364 is 1.1% of average load 0.119699 LDB: TIME 14035.8 LOAD: AVG 0.119699 MAX 0.171449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 14035.8 LOAD: AVG 0.119699 MAX 0.171449 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: TIME 14035.8 LOAD: AVG 0.119699 MAX 0.171449 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14035.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14035.8 PRESSURE: 5353000 8.59304 -59.3277 165.455 -59.3264 94.4191 99.6753 165.455 99.6736 84.8976 GPRESSURE: 5353000 80.597 -132.412 95.742 -64.5953 106.695 142.06 165.712 114.889 94.731 PRESSAVG: 5353000 4.86982 20.9615 23.2761 20.9615 -13.5215 -13.8404 23.2761 -13.8404 16.0815 GPRESSAVG: 5353000 4.82507 21.1813 23.1473 20.9371 -13.8823 -13.7392 23.1914 -13.8795 16.2387 TIMING: 5353000 CPU: 14034.1, 0.00260688/step Wall: 14034.1, 0.00260688/step, 3.36504 hours remaining, 208.730469 MB of memory in use. ENERGY: 5353000 655.2658 1820.6839 1851.5577 104.4769 -213356.2909 18206.0499 0.0000 0.0000 34414.7756 -156303.4810 297.9314 -190718.2566 -156205.9727 298.6079 62.6366 94.0078 560618.1481 2.4766 2.3938 PRESSURE: 5354000 -54.4726 -72.5285 14.0458 -72.5271 32.1584 -268.557 14.0447 -268.557 -191.763 GPRESSURE: 5354000 -33.47 -29.5818 78.0297 -181.826 100.153 -180.948 -80.0534 -196.287 -181.551 PRESSAVG: 5354000 8.81098 -13.1082 25.4225 -13.1082 18.751 -4.46472 25.4225 -4.4647 -9.51991 GPRESSAVG: 5354000 8.82946 -13.5139 25.4118 -12.6328 18.9986 -4.78758 25.5136 -4.29471 -9.85666 TIMING: 5354000 CPU: 14036.7, 0.00258148/step Wall: 14036.7, 0.00258148/step, 3.33155 hours remaining, 209.031250 MB of memory in use. ENERGY: 5354000 672.9856 1823.6136 1804.0721 101.6596 -212917.6263 18051.3398 0.0000 0.0000 34320.8414 -156143.1143 297.1182 -190463.9556 -156042.3719 297.8841 -71.3592 -38.2892 560727.0605 6.0140 5.9905 PRESSURE: 5355000 -81.8896 -50.8638 80.287 -50.8655 -335.616 -68.5856 80.2877 -68.5862 50.7575 GPRESSURE: 5355000 -4.23181 58.519 107.211 -160.406 -359.578 -51.7453 53.8585 23.9454 101.984 PRESSAVG: 5355000 -26.2478 16.8098 -14.4672 16.8098 31.6341 5.2881 -14.4672 5.28814 -2.067 GPRESSAVG: 5355000 -26.0859 17.2985 -14.1066 16.8611 31.4335 5.48063 -14.5221 5.19927 -1.84933 TIMING: 5355000 CPU: 14039.3, 0.00257847/step Wall: 14039.3, 0.00257847/step, 3.32694 hours remaining, 209.031250 MB of memory in use. ENERGY: 5355000 662.9499 1864.0196 1819.6969 102.2818 -212581.2831 17985.7777 0.0000 0.0000 34720.5895 -155425.9675 300.5788 -190146.5570 -155315.0709 299.2905 -122.2495 -87.2754 562364.1291 1.1065 1.1661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5355000 WRITING COORDINATES TO RESTART FILE AT STEP 5355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5356000 -69.8054 152.846 127.678 152.846 -146.909 -150.675 127.678 -150.675 42.4661 GPRESSURE: 5356000 -1.27227 100.928 91.3567 249.737 -202.975 -164.52 133.776 -191.365 120.286 PRESSAVG: 5356000 -6.30309 -2.31964 45.3691 -2.31966 -20.1628 4.34345 45.3691 4.3434 23.6264 GPRESSAVG: 5356000 -6.08171 -2.60601 45.1529 -2.53003 -20.006 4.07689 45.2144 4.06272 23.5258 TIMING: 5356000 CPU: 14044.5, 0.0052631/step Wall: 14044.5, 0.0052631/step, 6.78939 hours remaining, 209.156250 MB of memory in use. ENERGY: 5356000 636.4666 1938.9452 1829.7373 109.9778 -212746.6869 18025.4431 0.0000 0.0000 34474.0189 -155732.0980 298.4442 -190206.1169 -155632.5949 300.0686 -58.0826 -27.9873 563587.4193 -0.9465 -0.8540 LDB: ============= START OF LOAD BALANCING ============== 14048.5 LDB: ============== END OF LOAD BALANCING =============== 14048.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14048.5 LDB: ============= START OF LOAD BALANCING ============== 14048.8 LDB: Largest compute 5785 load 0.026470 is 22.1% of average load 0.119719 LDB: Average compute 0.001368 is 1.1% of average load 0.119719 LDB: TIME 14048.8 LOAD: AVG 0.119719 MAX 0.168946 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.34 MB LDB: TIME 14048.8 LOAD: AVG 0.119719 MAX 0.168946 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.543 MB LDB: TIME 14048.8 LOAD: AVG 0.119719 MAX 0.168946 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14048.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14048.8 PRESSURE: 5357000 -259.523 40.7065 -73.5074 40.7061 -234.485 6.94008 -73.5085 6.94037 -87.2175 GPRESSURE: 5357000 -185.377 5.18136 -126.62 114.817 -232.589 -58.215 -11.7077 100.214 -55.2195 PRESSAVG: 5357000 -5.81956 29.8577 -9.06646 29.8577 -4.75975 8.1247 -9.06645 8.12466 25.1257 GPRESSAVG: 5357000 -6.16383 29.1816 -9.31504 30.2124 -4.65725 8.33435 -9.01294 8.48779 25.4517 TIMING: 5357000 CPU: 14047.1, 0.00260027/step Wall: 14047.1, 0.00260027/step, 3.35362 hours remaining, 207.464844 MB of memory in use. ENERGY: 5357000 609.6884 1821.8106 1823.4607 110.6786 -212655.2283 18116.5644 0.0000 0.0000 34321.6612 -155851.3646 297.1253 -190173.0257 -155763.2230 299.1182 -193.7418 -157.7284 563944.6604 4.8488 4.8769 PRESSURE: 5358000 -53.1357 77.9085 -25.5312 77.9084 -90.7861 39.5231 -25.5316 39.5233 -123.098 GPRESSURE: 5358000 4.1858 43.8928 -125.342 148.473 -79.6095 78.5077 -61.1857 127.221 -96.5786 PRESSAVG: 5358000 -9.63005 23.1691 2.33599 23.1692 -7.04611 0.652727 2.336 0.652687 20.0352 GPRESSAVG: 5358000 -9.4226 23.4555 2.74118 22.7976 -7.13668 0.989249 2.49118 0.452015 19.6709 TIMING: 5358000 CPU: 14049.7, 0.00258185/step Wall: 14049.7, 0.00258185/step, 3.32916 hours remaining, 207.464844 MB of memory in use. ENERGY: 5358000 616.7429 1910.1694 1839.4709 104.6358 -213117.4601 18223.7612 0.0000 0.0000 34718.0221 -155704.6577 300.5566 -190422.6799 -155609.4039 299.1092 -89.0066 -57.3341 562784.2599 1.1197 1.0372 PRESSURE: 5359000 -173.537 98.2522 44.6174 98.2522 -55.9864 -115.736 44.6176 -115.736 0.519936 GPRESSURE: 5359000 -81.261 103.548 65.8659 -76.8949 -50.6399 -23.1871 55.325 -133.074 5.26567 PRESSAVG: 5359000 -22.1999 0.956942 -24.3872 0.956974 11.4917 -9.42127 -24.3871 -9.42126 29.7743 GPRESSAVG: 5359000 -22.5642 1.16987 -24.4216 0.949826 11.5137 -9.95584 -24.9438 -8.99725 29.9621 TIMING: 5359000 CPU: 14052.3, 0.00258736/step Wall: 14052.3, 0.00258736/step, 3.33553 hours remaining, 207.464844 MB of memory in use. ENERGY: 5359000 636.7382 1913.3774 1819.9135 105.7398 -212699.6107 18106.6550 0.0000 0.0000 34467.8838 -155649.3032 298.3911 -190117.1869 -155552.2770 299.5573 -76.3345 -42.2117 560800.2762 6.3554 6.3039 PRESSURE: 5360000 8.77242 116.004 -33.3407 116.005 47.5239 -3.58459 -33.3417 -3.58477 135.523 GPRESSURE: 5360000 64.9457 143.17 28.4185 92.1194 31.8461 -77.3033 -38.7403 35.3034 201.827 PRESSAVG: 5360000 -42.7436 -12.8332 -3.64809 -12.8332 21.9571 -28.0744 -3.64806 -28.0744 18.1639 GPRESSAVG: 5360000 -42.4699 -13.0389 -3.76582 -12.4151 21.8676 -27.6487 -3.61009 -28.5554 17.9661 TIMING: 5360000 CPU: 14054.9, 0.00258957/step Wall: 14054.9, 0.00258957/step, 3.33767 hours remaining, 207.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5360000 660.7668 1836.9913 1817.8363 113.3177 -213585.4566 18488.0247 0.0000 0.0000 34381.1943 -156287.3254 297.6406 -190668.5197 -156194.8085 298.7087 63.9398 99.5397 560962.7700 -0.8742 -0.8787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5360000 WRITING VELOCITIES TO RESTART FILE AT STEP 5360000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5360000 WRITING COORDINATES TO RESTART FILE AT STEP 5360000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 14058.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14058.9 LDB: =============== DONE WITH MIGRATION ================ 14058.9 LDB: ============= START OF LOAD BALANCING ============== 14059.2 LDB: Largest compute 5796 load 0.025537 is 21.3% of average load 0.119721 LDB: Average compute 0.001363 is 1.1% of average load 0.119721 LDB: TIME 14059.2 LOAD: AVG 0.119721 MAX 0.174074 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.488 MB LDB: TIME 14059.2 LOAD: AVG 0.119721 MAX 0.174074 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.488 MB LDB: TIME 14059.2 LOAD: AVG 0.119721 MAX 0.174074 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14059.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14059.2 PRESSURE: 5361000 19.1564 86.2228 -219.699 86.2236 -12.6327 -59.4561 -219.699 -59.4558 -44.6839 GPRESSURE: 5361000 51.7529 123.57 -220.173 102.468 -28.4151 -38.2415 -236.93 -43.9362 31.6407 PRESSAVG: 5361000 21.4873 -17.5414 -23.3449 -17.5415 -24.1098 14.7869 -23.3449 14.7868 7.28567 GPRESSAVG: 5361000 21.7064 -17.2692 -23.3793 -17.7677 -24.2191 14.2445 -23.4364 15.0768 7.49433 TIMING: 5361000 CPU: 14057.5, 0.00264016/step Wall: 14057.5, 0.00264016/step, 3.40213 hours remaining, 210.289062 MB of memory in use. ENERGY: 5361000 632.2763 1900.2785 1827.0366 101.4158 -213411.1466 18302.0556 0.0000 0.0000 34437.3508 -156210.7330 298.1268 -190648.0838 -156117.6191 298.0482 -12.7201 18.3262 562410.0276 1.5544 1.6605 PRESSURE: 5362000 246.395 31.7688 91.1934 31.7693 -59.2346 155.19 91.1923 155.19 310.498 GPRESSURE: 5362000 287.975 68.0099 65.6552 38.2025 9.14404 171.802 61.8911 147.388 290.485 PRESSAVG: 5362000 -1.87434 6.55157 14.3671 6.55152 -10.7559 -14.9938 14.3671 -14.9938 -0.701435 GPRESSAVG: 5362000 -1.94795 6.59834 13.9807 6.95617 -10.6724 -14.2328 14.9446 -15.4495 -0.747689 TIMING: 5362000 CPU: 14060.1, 0.00258696/step Wall: 14060.1, 0.00258696/step, 3.33287 hours remaining, 210.648438 MB of memory in use. ENERGY: 5362000 655.2386 1866.4192 1821.0812 113.9786 -213624.2200 18556.1317 0.0000 0.0000 34326.2438 -156285.1270 297.1649 -190611.3708 -156193.1531 297.7958 165.8861 195.8678 559936.6104 -4.4439 -4.4560 PRESSURE: 5363000 -190.835 -8.46963 89.6565 -8.47083 -107.601 -124.932 89.6576 -124.931 41.4952 GPRESSURE: 5363000 -183.877 23.5466 35.6894 20.901 -72.5969 -133.223 121.126 -73.4771 79.7499 PRESSAVG: 5363000 -19.5785 12.4098 -8.69307 12.4098 2.5379 -13.3562 -8.69307 -13.3562 20.0292 GPRESSAVG: 5363000 -19.6657 12.2289 -8.47721 12.2203 2.54643 -13.7103 -8.81257 -13.387 20.1436 TIMING: 5363000 CPU: 14062.7, 0.00257429/step Wall: 14062.7, 0.00257429/step, 3.31582 hours remaining, 210.648438 MB of memory in use. ENERGY: 5363000 640.6029 1883.7305 1802.9915 101.5280 -213040.6270 18222.8062 0.0000 0.0000 34397.9003 -155991.0675 297.7853 -190388.9678 -155899.3498 298.4497 -85.6471 -58.9081 562996.9367 0.9962 1.0081 PRESSURE: 5364000 315.075 9.38692 96.8721 9.38732 -27.1788 48.1961 96.8726 48.1963 -185.452 GPRESSURE: 5364000 361.948 33.6383 102.907 94.7946 -5.53924 5.30358 52.0993 105.374 -155.83 PRESSAVG: 5364000 3.31619 22.3552 31.8777 22.3552 -10.3514 -17.587 31.8777 -17.587 11.4667 GPRESSAVG: 5364000 3.56747 22.288 31.8126 22.5199 -10.4467 -17.9129 31.8695 -17.5553 11.2769 TIMING: 5364000 CPU: 14065.3, 0.0025918/step Wall: 14065.3, 0.0025918/step, 3.33767 hours remaining, 210.648438 MB of memory in use. ENERGY: 5364000 658.1755 1920.8430 1811.6684 109.3331 -212913.7762 18298.2757 0.0000 0.0000 34308.6938 -155806.7867 297.0130 -190115.4805 -155707.6317 298.0960 34.1480 66.8594 563129.9777 1.4771 1.4659 LDB: ============= START OF LOAD BALANCING ============== 14069.3 LDB: ============== END OF LOAD BALANCING =============== 14069.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14069.3 LDB: ============= START OF LOAD BALANCING ============== 14069.6 LDB: Largest compute 5796 load 0.025841 is 21.6% of average load 0.119651 LDB: Average compute 0.001369 is 1.1% of average load 0.119651 LDB: TIME 14069.6 LOAD: AVG 0.119651 MAX 0.173286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.367 MB LDB: TIME 14069.6 LOAD: AVG 0.119651 MAX 0.173286 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.367 MB LDB: TIME 14069.6 LOAD: AVG 0.119651 MAX 0.173286 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.367 MB LDB: ============== END OF LOAD BALANCING =============== 14069.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14069.6 PRESSURE: 5365000 88.6184 -211.422 -77.0368 -211.423 -238.64 47.8319 -77.037 47.8333 -171.25 GPRESSURE: 5365000 91.5435 -253.834 -119.426 -193.847 -187.899 46.0477 -125.168 40.6068 -121.893 PRESSAVG: 5365000 4.52088 -21.7702 26.1533 -21.7703 -3.76733 15.9376 26.1532 15.9375 -3.29754 GPRESSAVG: 5365000 4.191 -21.7322 26.0448 -22.3569 -3.74474 16.3196 26.5855 15.8586 -2.97735 TIMING: 5365000 CPU: 14067.9, 0.0025983/step Wall: 14067.9, 0.0025983/step, 3.34532 hours remaining, 208.046875 MB of memory in use. ENERGY: 5365000 641.3259 1912.8652 1826.6495 108.9958 -212511.4626 17905.9578 0.0000 0.0000 34428.9632 -155686.7052 298.0542 -190115.6685 -155586.0711 299.1562 -107.0906 -72.7495 561769.2041 -0.8480 -0.8437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5365000 WRITING COORDINATES TO RESTART FILE AT STEP 5365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5366000 -70.5967 -58.598 34.6497 -58.5991 5.36113 -1.62706 34.649 -1.62822 59.7291 GPRESSURE: 5366000 -65.0115 -73.5951 51.3805 -46.1536 100.03 -34.0689 39.5421 43.6467 47.5206 PRESSAVG: 5366000 14.3745 -17.0378 -4.38082 -17.0377 -38.4029 26.827 -4.38082 26.8271 17.8996 GPRESSAVG: 5366000 14.2762 -16.9573 -4.0979 -16.2373 -38.4079 26.471 -4.61917 27.0726 17.9107 TIMING: 5366000 CPU: 14070.5, 0.00263059/step Wall: 14070.5, 0.00263059/step, 3.38615 hours remaining, 208.046875 MB of memory in use. ENERGY: 5366000 614.7776 1902.2305 1846.4283 98.3888 -213297.1372 18281.5629 0.0000 0.0000 34543.7375 -156010.0115 299.0478 -190553.7490 -155909.8275 299.1875 -1.8355 27.5130 562975.3851 -2.0429 -2.0736 PRESSURE: 5367000 1.35663 69.1192 112.98 69.1194 -41.2558 -1.01718 112.981 -1.01951 92.4202 GPRESSURE: 5367000 40.2076 11.793 75.7937 72.2609 -24.8448 18.2649 169.318 -1.70338 127 PRESSAVG: 5367000 -3.96551 7.7624 0.577518 7.76241 -13.5842 15.0094 0.577499 15.0095 19.4866 GPRESSAVG: 5367000 -3.59571 7.28884 0.132476 7.74054 -13.3951 15.3354 0.417643 15.1924 19.0785 TIMING: 5367000 CPU: 14073.1, 0.00258388/step Wall: 14073.1, 0.00258388/step, 3.32531 hours remaining, 208.046875 MB of memory in use. ENERGY: 5367000 617.0466 1906.4674 1831.7173 105.7219 -213027.3442 18133.6182 0.0000 0.0000 34450.3783 -155982.3945 298.2396 -190432.7729 -155889.1757 298.5662 17.5070 47.4542 562227.4422 0.6456 0.6959 PRESSURE: 5368000 -179.418 -49.312 -18.804 -49.3125 -249.873 -30.0336 -18.8044 -30.0337 -296.434 GPRESSURE: 5368000 -156.596 -65.6706 4.6868 -44.1218 -204.327 20.2433 31.1365 -20.0715 -265.721 PRESSAVG: 5368000 41.0211 -23.7003 24.8073 -23.7003 -3.64399 8.88917 24.8073 8.88915 -30.6606 GPRESSAVG: 5368000 40.9564 -23.022 24.8433 -23.9639 -3.70359 9.03456 25.034 8.29197 -30.391 TIMING: 5368000 CPU: 14075.7, 0.00258678/step Wall: 14075.7, 0.00258678/step, 3.32832 hours remaining, 208.046875 MB of memory in use. ENERGY: 5368000 660.7718 1962.1076 1804.2676 95.9117 -212872.4601 17892.1510 0.0000 0.0000 34501.6524 -155955.5980 298.6835 -190457.2504 -155861.8738 298.2346 -241.9080 -208.8814 561426.2542 2.2388 2.2873 LDB: ============= START OF LOAD BALANCING ============== 14079.7 LDB: ============== END OF LOAD BALANCING =============== 14079.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14079.7 LDB: ============= START OF LOAD BALANCING ============== 14080 LDB: Largest compute 5785 load 0.025869 is 21.6% of average load 0.119619 LDB: Average compute 0.001366 is 1.1% of average load 0.119619 LDB: TIME 14080 LOAD: AVG 0.119619 MAX 0.17273 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.535 MB LDB: TIME 14080 LOAD: AVG 0.119619 MAX 0.17273 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.559 MB LDB: TIME 14080 LOAD: AVG 0.119619 MAX 0.17273 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.559 MB LDB: ============== END OF LOAD BALANCING =============== 14080 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14080 PRESSURE: 5369000 -66.1086 -27.2646 -74.5189 -27.2648 58.3132 -104.367 -74.5181 -104.367 -64.2142 GPRESSURE: 5369000 -10.9686 0.0864638 -85.3455 12.7816 71.2489 -78.5441 -54.4693 -84.8158 -36.055 PRESSAVG: 5369000 10.9838 3.99613 2.07708 3.99614 -5.31329 -31.6805 2.07709 -31.6805 9.15745 GPRESSAVG: 5369000 11.1396 3.54372 2.03794 3.90391 -5.0662 -32.1361 2.20459 -30.9042 8.75749 TIMING: 5369000 CPU: 14078.3, 0.00259243/step Wall: 14078.3, 0.00259243/step, 3.33487 hours remaining, 208.476562 MB of memory in use. ENERGY: 5369000 670.6962 1930.9272 1820.7005 102.1440 -213300.3113 18221.2479 0.0000 0.0000 34325.4130 -156229.1826 297.1577 -190554.5956 -156132.3535 298.4109 -24.0032 8.0751 561565.6998 4.9426 4.9436 PRESSURE: 5370000 -5.08569 83.2766 21.1737 83.2771 -133.088 174.485 21.1726 174.487 245.245 GPRESSURE: 5370000 35.7821 126.452 73.7705 4.8261 -64.3156 62.182 63.6447 196.374 233.661 PRESSAVG: 5370000 -16.2886 -34.5857 -12.104 -34.5856 30.9171 7.61754 -12.104 7.61752 -2.10531 GPRESSAVG: 5370000 -16.3701 -34.3221 -11.8665 -34.6714 31.1801 7.70704 -12.4111 7.64169 -2.31298 TIMING: 5370000 CPU: 14080.8, 0.00258075/step Wall: 14080.8, 0.00258075/step, 3.31913 hours remaining, 208.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5370000 658.2689 1848.6534 1819.3114 112.5010 -213033.6608 18228.3242 0.0000 0.0000 34213.3213 -156153.2807 296.1874 -190366.6020 -156061.2723 298.1406 35.6901 68.3757 562433.3277 4.1744 4.1657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5370000 WRITING COORDINATES TO RESTART FILE AT STEP 5370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5371000 -134.877 -280.238 -185.734 -280.239 79.0247 -29.6162 -185.734 -29.6174 -33.6034 GPRESSURE: 5371000 -73.5899 -209.996 -154.697 -288.258 120.334 -60.4975 -167.881 -12.3911 -34.7992 PRESSAVG: 5371000 8.95973 8.76815 -18.4014 8.76818 -4.32736 3.43593 -18.4014 3.4359 4.18924 GPRESSAVG: 5371000 8.73013 9.03363 -18.6141 8.51844 -4.2918 3.17129 -17.9016 3.21108 4.38416 TIMING: 5371000 CPU: 14083.4, 0.00259992/step Wall: 14083.4, 0.00259992/step, 3.34306 hours remaining, 208.679688 MB of memory in use. ENERGY: 5371000 594.7003 1904.1700 1816.7357 108.5709 -212885.6628 18069.2484 0.0000 0.0000 34423.0645 -155969.1729 298.0031 -190392.2374 -155872.7286 298.4820 -29.8184 3.9818 562590.7385 2.9405 2.9408 PRESSURE: 5372000 36.5644 -39.561 -14.8616 -39.5621 73.4554 -4.89285 -14.8614 -4.89378 -122.658 GPRESSURE: 5372000 61.2411 -118.953 -26.0924 3.24866 95.2064 16.8201 -72.4508 -11.0349 -81.8551 PRESSAVG: 5372000 -20.9948 -29.8237 4.76319 -29.8238 -17.8952 -4.33318 4.76318 -4.33319 52.6164 GPRESSAVG: 5372000 -20.924 -30.7155 4.93589 -29.3543 -18.0363 -3.75374 4.43812 -4.00605 52.6075 TIMING: 5372000 CPU: 14086, 0.00257824/step Wall: 14086, 0.00257824/step, 3.31447 hours remaining, 208.679688 MB of memory in use. ENERGY: 5372000 630.0619 1934.5505 1821.4794 95.7242 -213177.1356 18207.5983 0.0000 0.0000 34357.5533 -156130.1681 297.4360 -190487.7215 -156032.1187 298.6520 -4.2126 24.8641 562154.6157 4.5754 4.5491 LDB: ============= START OF LOAD BALANCING ============== 14090.1 LDB: ============== END OF LOAD BALANCING =============== 14090.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14090.1 LDB: ============= START OF LOAD BALANCING ============== 14090.3 LDB: Largest compute 5785 load 0.026215 is 21.9% of average load 0.119662 LDB: Average compute 0.001370 is 1.1% of average load 0.119662 LDB: TIME 14090.3 LOAD: AVG 0.119662 MAX 0.169858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 14090.3 LOAD: AVG 0.119662 MAX 0.169858 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: TIME 14090.3 LOAD: AVG 0.119662 MAX 0.169858 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14090.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14090.3 PRESSURE: 5373000 51.7254 -63.3452 22.6496 -63.3456 -167.779 -148.383 22.6496 -148.384 -203.91 GPRESSURE: 5373000 143.839 -8.97732 -24.33 28.1871 -221.776 -173.189 95.1448 -64.4066 -130.164 PRESSAVG: 5373000 -17.7239 -18.9375 8.5139 -18.9376 11.6744 -2.96019 8.51388 -2.96014 10.3292 GPRESSAVG: 5373000 -17.7655 -18.4752 8.38075 -18.479 11.5644 -2.93895 8.49787 -3.26058 10.4812 TIMING: 5373000 CPU: 14088.6, 0.00259618/step Wall: 14088.6, 0.00259618/step, 3.33682 hours remaining, 210.273438 MB of memory in use. ENERGY: 5373000 619.5028 1861.2565 1812.1141 108.2597 -213129.0858 17962.1111 0.0000 0.0000 34554.3143 -156211.5274 299.1394 -190765.8417 -156119.9895 298.0107 -106.6547 -69.3668 561186.4697 1.4266 1.4267 PRESSURE: 5374000 -26.9228 -74.3867 84.3868 -74.3879 149.892 79.9052 84.388 79.9047 132.995 GPRESSURE: 5374000 19.9777 -93.264 41.91 -51.5825 201.279 94.132 76.5808 27.4454 119.075 PRESSAVG: 5374000 16.5262 5.48419 3.19465 5.4842 -2.84338 0.12515 3.19464 0.125191 8.4296 GPRESSAVG: 5374000 16.509 5.59734 3.2192 4.9652 -2.85403 0.0933429 2.93886 -0.0642363 8.36713 TIMING: 5374000 CPU: 14091.2, 0.00259212/step Wall: 14091.2, 0.00259212/step, 3.33088 hours remaining, 210.472656 MB of memory in use. ENERGY: 5374000 616.2879 1846.9279 1818.8853 99.1861 -213038.6625 18206.5567 0.0000 0.0000 34338.5253 -156112.2933 297.2713 -190450.8186 -156020.0485 297.9457 85.3214 113.4439 560325.7699 7.3708 7.3407 PRESSURE: 5375000 134.477 205.844 -113.453 205.846 -47.2931 -252.673 -113.453 -252.674 -20.7556 GPRESSURE: 5375000 135.959 163.47 -79.9473 221.862 20.5391 -279.265 -28.2829 -229.745 3.37069 PRESSAVG: 5375000 -14.1353 8.83866 15.567 8.83863 -12.4063 -7.63332 15.567 -7.6333 13.9034 GPRESSAVG: 5375000 -14.0456 9.01191 15.3232 8.36135 -12.4203 -7.80988 15.8382 -7.58348 13.7599 TIMING: 5375000 CPU: 14093.8, 0.00258993/step Wall: 14093.8, 0.00258993/step, 3.32734 hours remaining, 210.472656 MB of memory in use. ENERGY: 5375000 633.2279 1873.2906 1826.4479 102.2361 -213389.3226 18498.4241 0.0000 0.0000 34661.4231 -155794.2728 300.0666 -190455.6959 -155703.5548 298.7916 22.1426 53.2895 563855.9565 -4.2128 -4.2353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5375000 WRITING COORDINATES TO RESTART FILE AT STEP 5375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5376000 -183.221 103.937 -92.536 103.937 373.052 -208.354 -92.536 -208.354 25.2693 GPRESSURE: 5376000 -142.045 26.5598 -100.176 125.73 379.509 -194.666 -107.481 -181.661 79.5373 PRESSAVG: 5376000 -16.2771 -1.67423 -15.7706 -1.67422 -1.95578 -40.629 -15.7706 -40.629 19.327 GPRESSAVG: 5376000 -16.1984 -2.32488 -15.4033 -1.21549 -2.08925 -40.613 -16.3423 -40.6593 19.3733 TIMING: 5376000 CPU: 14096.6, 0.00279342/step Wall: 14096.6, 0.00279342/step, 3.58799 hours remaining, 210.597656 MB of memory in use. ENERGY: 5376000 649.3929 1845.4777 1817.4248 120.6237 -213450.7896 18541.3145 0.0000 0.0000 34682.7606 -155793.7954 300.2513 -190476.5560 -155706.2207 299.1818 71.7003 105.6673 561511.8500 0.3647 0.3619 LDB: ============= START OF LOAD BALANCING ============== 14100.6 LDB: ============== END OF LOAD BALANCING =============== 14100.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14100.6 LDB: ============= START OF LOAD BALANCING ============== 14100.9 LDB: Largest compute 5785 load 0.025347 is 21.2% of average load 0.119682 LDB: Average compute 0.001368 is 1.1% of average load 0.119682 LDB: TIME 14100.9 LOAD: AVG 0.119682 MAX 0.172395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.195 MB LDB: TIME 14100.9 LOAD: AVG 0.119682 MAX 0.172395 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.195 MB LDB: TIME 14100.9 LOAD: AVG 0.119682 MAX 0.172395 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14100.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14100.9 PRESSURE: 5377000 127.077 -0.704145 31.5449 -0.704058 182.188 71.4531 31.5456 71.4545 -176.447 GPRESSURE: 5377000 153.209 -71.0752 15.9576 19.8858 198.253 115.977 26.3043 34.1591 -118.247 PRESSAVG: 5377000 -12.0648 7.9981 14.7555 7.99808 36.0491 -24.4112 14.7555 -24.4112 -19.4529 GPRESSAVG: 5377000 -12.34 8.1335 14.8182 8.0366 36.4807 -24.6267 15.198 -24.3908 -19.5811 TIMING: 5377000 CPU: 14099.2, 0.00260288/step Wall: 14099.2, 0.00260288/step, 3.34253 hours remaining, 208.218750 MB of memory in use. ENERGY: 5377000 641.7966 1886.1635 1809.8041 102.6659 -213242.9449 18198.2992 0.0000 0.0000 34623.6173 -155980.5983 299.7393 -190604.2156 -155885.1724 299.4291 44.2727 77.7385 560149.8262 1.5105 1.5199 PRESSURE: 5378000 276.082 61.6761 48.0416 61.6763 112.12 -67.8389 48.0408 -67.8391 121.782 GPRESSURE: 5378000 289.279 110.662 0.491379 90.0736 128.446 47.3227 130.958 -85.5761 191.364 PRESSAVG: 5378000 -7.52737 -9.10697 3.14104 -9.10699 -5.77492 20.7702 3.14103 20.7702 7.93845 GPRESSAVG: 5378000 -7.54654 -8.65331 3.44381 -9.5915 -5.98967 21.1437 3.16915 20.5669 7.82108 TIMING: 5378000 CPU: 14101.8, 0.00258397/step Wall: 14101.8, 0.00258397/step, 3.31754 hours remaining, 208.417969 MB of memory in use. ENERGY: 5378000 642.9260 1881.4481 1812.9572 117.7500 -213698.0411 18589.2165 0.0000 0.0000 34530.5971 -156123.1462 298.9340 -190653.7433 -156029.0709 298.2962 169.9946 203.0296 561644.0460 -1.7879 -1.9050 PRESSURE: 5379000 -48.6662 32.6145 -12.3931 32.615 386.748 -147.65 -12.3926 -147.651 -222.053 GPRESSURE: 5379000 -33.7077 60.6542 32.9572 61.6931 426.419 -145.085 -4.26642 -31.9217 -177.137 PRESSAVG: 5379000 14.8007 -4.97034 6.96367 -4.97035 3.42722 24.9676 6.96364 24.9676 -21.3016 GPRESSAVG: 5379000 14.6005 -5.0602 6.36593 -4.94703 3.32342 24.8528 7.31896 25.0663 -21.0877 TIMING: 5379000 CPU: 14104.4, 0.00258936/step Wall: 14104.4, 0.00258936/step, 3.32373 hours remaining, 208.417969 MB of memory in use. ENERGY: 5379000 631.4997 1872.7676 1840.9031 114.7146 -212905.5833 18220.3045 0.0000 0.0000 34373.6477 -155851.7461 297.5753 -190225.3937 -155766.0582 297.9571 38.6762 71.8580 562849.8531 -1.0245 -1.0546 PRESSURE: 5380000 -178.738 53.7364 -114.078 53.7351 223.112 109.713 -114.079 109.713 -5.92057 GPRESSURE: 5380000 -222.502 56.7011 -225.144 -18.5362 300.962 45.3875 -52.1641 192.933 55.6271 PRESSAVG: 5380000 28.7845 22.4881 -13.9427 22.4881 -11.1139 -23.5893 -13.9427 -23.5893 14.6348 GPRESSAVG: 5380000 28.937 22.3287 -13.638 22.52 -11.0226 -23.4168 -14.6021 -23.5387 14.4573 TIMING: 5380000 CPU: 14107, 0.00258935/step Wall: 14107, 0.00258935/step, 3.323 hours remaining, 208.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5380000 653.6887 1869.4791 1827.0310 100.5266 -213080.9485 18353.7429 0.0000 0.0000 34375.3029 -155901.1774 297.5896 -190276.4803 -155809.1737 299.0093 12.8178 44.6957 562714.0345 10.7685 10.7906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5380000 WRITING COORDINATES TO RESTART FILE AT STEP 5380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14111 LDB: ============== END OF LOAD BALANCING =============== 14111 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14111 LDB: ============= START OF LOAD BALANCING ============== 14111.3 LDB: Largest compute 5786 load 0.025782 is 21.5% of average load 0.119668 LDB: Average compute 0.001359 is 1.1% of average load 0.119668 LDB: TIME 14111.3 LOAD: AVG 0.119668 MAX 0.174514 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.762 MB LDB: TIME 14111.3 LOAD: AVG 0.119668 MAX 0.174514 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.762 MB LDB: TIME 14111.3 LOAD: AVG 0.119668 MAX 0.174514 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.762 MB LDB: ============== END OF LOAD BALANCING =============== 14111.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14111.3 PRESSURE: 5381000 132.927 73.0303 34.8064 73.0288 229.147 -71.6399 34.8058 -71.6401 206.278 GPRESSURE: 5381000 168.22 117.547 29.3671 -1.74585 255.485 -157.133 33.3946 44.7759 238.364 PRESSAVG: 5381000 -19.3113 -35.1596 13.8498 -35.1596 13.9848 -10.2982 13.8498 -10.2982 5.55161 GPRESSAVG: 5381000 -19.2029 -34.7561 14.0131 -35.3729 13.6774 -10.2546 13.983 -10.5236 5.63185 TIMING: 5381000 CPU: 14109.6, 0.00265494/step Wall: 14109.6, 0.00265494/step, 3.40643 hours remaining, 208.476562 MB of memory in use. ENERGY: 5381000 623.7361 1912.1176 1833.0138 107.2451 -213659.1480 18571.4483 0.0000 0.0000 34635.0170 -155976.5701 299.8380 -190611.5872 -155881.1922 298.6943 189.4503 220.6897 560875.4138 0.0751 0.0354 PRESSURE: 5382000 255.586 40.869 93.6455 40.8675 -180.816 -19.938 93.6438 -19.9369 303.555 GPRESSURE: 5382000 266.089 7.90283 68.8656 65.1271 -90.2676 14.1096 129.098 -8.83893 295.421 PRESSAVG: 5382000 28.3056 -14.3141 56.9215 -14.3141 -19.9976 7.00359 56.9215 7.00355 -17.3515 GPRESSAVG: 5382000 28.3264 -14.3424 56.8471 -13.6839 -20.0686 6.87302 57.0143 6.99054 -17.5273 TIMING: 5382000 CPU: 14112.2, 0.00258554/step Wall: 14112.2, 0.00258554/step, 3.31668 hours remaining, 208.542969 MB of memory in use. ENERGY: 5382000 655.0667 1886.5657 1827.1182 102.4960 -213246.7670 18395.0009 0.0000 0.0000 34304.2399 -156076.2796 296.9744 -190380.5195 -155985.0024 299.2260 126.1086 157.0806 559502.1450 -3.0145 -3.0898 PRESSURE: 5383000 -276.552 -10.4474 168.022 -10.4467 -190.17 -61.6571 168.021 -61.6557 74.1774 GPRESSURE: 5383000 -242.799 25.4364 99.4073 63.941 -153.954 -33.9257 244.816 -70.8006 94.3072 PRESSAVG: 5383000 -29.4944 22.6561 -39.4245 22.6561 5.3006 12.9039 -39.4245 12.9039 30.1566 GPRESSAVG: 5383000 -29.6701 22.6357 -39.5671 22.502 5.45573 13.0056 -39.2209 12.9554 30.4358 TIMING: 5383000 CPU: 14114.8, 0.00257892/step Wall: 14114.8, 0.00257892/step, 3.30747 hours remaining, 208.542969 MB of memory in use. ENERGY: 5383000 657.1199 1908.1609 1821.8748 119.9441 -213158.9820 18217.9963 0.0000 0.0000 34677.2251 -155756.6610 300.2034 -190433.8861 -155657.6257 298.4669 -130.8481 -100.8150 563063.4511 1.9876 2.0738 PRESSURE: 5384000 61.919 127.633 88.8144 127.633 131.047 114.077 88.8139 114.079 -125.203 GPRESSURE: 5384000 40.2806 145.915 -5.9229 57.3776 176.414 234.288 145.103 24.7103 -45.031 PRESSAVG: 5384000 17.5205 23.2725 -8.50841 23.2724 -42.7127 -15.2078 -8.50838 -15.2078 25.8873 GPRESSAVG: 5384000 17.4359 23.6686 -8.37533 22.4942 -42.557 -15.3305 -8.82372 -15.0942 25.6777 TIMING: 5384000 CPU: 14117.4, 0.0025783/step Wall: 14117.4, 0.0025783/step, 3.30595 hours remaining, 208.542969 MB of memory in use. ENERGY: 5384000 630.3022 1941.4227 1804.0449 95.7494 -212714.0463 18206.0351 0.0000 0.0000 34177.5123 -155858.9796 295.8774 -190036.4920 -155765.7513 299.4523 22.5877 57.2212 562067.3453 0.2317 0.1855 LDB: ============= START OF LOAD BALANCING ============== 14121.4 LDB: ============== END OF LOAD BALANCING =============== 14121.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14121.4 LDB: ============= START OF LOAD BALANCING ============== 14121.6 LDB: Largest compute 5785 load 0.024601 is 20.6% of average load 0.119630 LDB: Average compute 0.001357 is 1.1% of average load 0.119630 LDB: TIME 14121.7 LOAD: AVG 0.11963 MAX 0.176192 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.73 MB LDB: TIME 14121.7 LOAD: AVG 0.11963 MAX 0.176192 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: TIME 14121.7 LOAD: AVG 0.11963 MAX 0.176192 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: ============== END OF LOAD BALANCING =============== 14121.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14121.7 PRESSURE: 5385000 -316.155 9.21275 -76.4718 9.21353 -58.2167 77.9845 -76.4711 77.9855 299.188 GPRESSURE: 5385000 -273.729 14.9143 -17.8747 -55.0422 -19.3832 -11.6477 -181.037 137.994 325.99 PRESSAVG: 5385000 24.5325 14.6618 21.2001 14.6618 -18.6358 -6.53108 21.2001 -6.5311 2.39743 GPRESSAVG: 5385000 24.3589 14.7841 21.5404 14.802 -18.3599 -6.4127 21.349 -6.47254 2.27273 TIMING: 5385000 CPU: 14120, 0.00260654/step Wall: 14120, 0.00260654/step, 3.34144 hours remaining, 209.886719 MB of memory in use. ENERGY: 5385000 632.7721 1957.1184 1845.4511 106.4822 -213275.2052 18232.6772 0.0000 0.0000 34467.6910 -156033.0132 298.3894 -190500.7042 -155948.4307 298.9645 -25.0612 10.9592 561486.4989 2.7647 2.7572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5385000 WRITING COORDINATES TO RESTART FILE AT STEP 5385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5386000 -68.2608 -69.841 -112.689 -69.8408 -283.991 -17.8785 -112.69 -17.8792 -264.035 GPRESSURE: 5386000 -23.9971 -71.8015 -11.9612 -134.549 -275.249 14.0912 -132.047 -88.1226 -222.867 PRESSAVG: 5386000 41.0924 23.0403 8.87883 23.0403 -19.415 -18.8702 8.87877 -18.8701 -25.8504 GPRESSAVG: 5386000 41.5092 22.8388 8.62387 23.2502 -19.462 -19.3971 9.06722 -18.6751 -25.9444 TIMING: 5386000 CPU: 14122.6, 0.00260184/step Wall: 14122.6, 0.00260184/step, 3.33469 hours remaining, 209.886719 MB of memory in use. ENERGY: 5386000 641.2386 1886.6198 1828.7587 113.6595 -212669.2651 18094.9123 0.0000 0.0000 34651.4777 -155452.5984 299.9805 -190104.0761 -155366.8525 299.4655 -205.4291 -174.0376 564747.5332 -1.3910 -1.2991 PRESSURE: 5387000 -101.519 21.146 176.103 21.1464 37.0973 26.8257 176.102 26.8267 -190.218 GPRESSURE: 5387000 -39.8329 -30.0889 75.812 -44.8993 37.6298 28.836 255.701 112.745 -152.582 PRESSAVG: 5387000 -1.57312 -21.5326 29.7959 -21.5326 -26.159 29.9602 29.7958 29.9602 4.16564 GPRESSAVG: 5387000 -1.81409 -21.4247 30.3081 -21.5625 -26.2285 30.4269 29.3893 29.7794 4.4602 TIMING: 5387000 CPU: 14125.2, 0.00258633/step Wall: 14125.2, 0.00258633/step, 3.31409 hours remaining, 209.886719 MB of memory in use. ENERGY: 5387000 660.5769 1859.4778 1828.0031 103.3154 -212529.5889 17948.5146 0.0000 0.0000 34488.2671 -155641.4340 298.5676 -190129.7011 -155551.9495 299.9557 -84.8799 -51.5951 561994.2453 -7.8555 -7.8608 PRESSURE: 5388000 148.285 15.6849 11.181 15.6855 -124.15 91.5976 11.1807 91.5976 -191.885 GPRESSURE: 5388000 165.221 -26.6839 75.0294 42.6646 -86.2591 6.67662 -24.6112 153.167 -156.952 PRESSAVG: 5388000 -12.2353 -12.4277 12.2912 -12.4277 7.53116 35.3881 12.2912 35.3881 3.12986 GPRESSAVG: 5388000 -11.9822 -12.3703 12.12 -12.6988 7.2885 35.3648 12.4537 35.6074 2.99657 TIMING: 5388000 CPU: 14127.7, 0.00258681/step Wall: 14127.7, 0.00258681/step, 3.31399 hours remaining, 209.886719 MB of memory in use. ENERGY: 5388000 656.0617 1872.7972 1822.9518 105.7428 -212831.1351 18232.3164 0.0000 0.0000 34394.8951 -155746.3700 297.7592 -190141.2651 -155653.3326 299.5153 -55.9164 -25.9965 563281.4800 -0.5248 -0.5657 LDB: ============= START OF LOAD BALANCING ============== 14131.8 LDB: ============== END OF LOAD BALANCING =============== 14131.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14131.8 LDB: ============= START OF LOAD BALANCING ============== 14132 LDB: Largest compute 5786 load 0.025913 is 21.6% of average load 0.119705 LDB: Average compute 0.001359 is 1.1% of average load 0.119705 LDB: TIME 14132 LOAD: AVG 0.119705 MAX 0.17667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 14132 LOAD: AVG 0.119705 MAX 0.17667 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.145 MB LDB: TIME 14132 LOAD: AVG 0.119705 MAX 0.17667 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.145 MB LDB: ============== END OF LOAD BALANCING =============== 14132 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14132 PRESSURE: 5389000 -160.063 -15.2493 156.981 -15.2482 169.994 139.61 156.979 139.61 197.416 GPRESSURE: 5389000 -99.842 67.1469 172.837 58.3427 251.99 15.6542 103.054 256.494 141.055 PRESSAVG: 5389000 23.1466 15.786 23.7487 15.786 17.3698 -2.57672 23.7487 -2.57668 -29.6858 GPRESSAVG: 5389000 23.0603 15.7908 23.5626 15.8738 17.5859 -2.75394 23.6494 -2.74767 -29.7434 TIMING: 5389000 CPU: 14130.3, 0.00260137/step Wall: 14130.3, 0.00260137/step, 3.33192 hours remaining, 207.550781 MB of memory in use. ENERGY: 5389000 674.7347 1861.7881 1832.8010 102.5508 -213259.4854 18338.4091 0.0000 0.0000 34544.1830 -155905.0188 299.0516 -190449.2018 -155811.2317 299.0987 69.1160 97.7341 559903.2169 3.6102 3.6343 PRESSURE: 5390000 10.5226 -137.498 107.082 -137.498 -115.258 107.293 107.082 107.291 -357.759 GPRESSURE: 5390000 35.3614 -84.2948 65.5006 -165.404 -83.6121 44.6515 95.0698 176.196 -313.099 PRESSAVG: 5390000 3.92141 4.98127 15.5492 4.98129 -2.83739 -21.5767 15.5493 -21.5767 0.505318 GPRESSAVG: 5390000 3.87642 4.93722 15.9116 4.84367 -3.0415 -21.2326 15.9447 -21.7542 0.751951 TIMING: 5390000 CPU: 14132.9, 0.00258856/step Wall: 14132.9, 0.00258856/step, 3.31479 hours remaining, 207.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5390000 676.6131 1883.3004 1826.2761 95.2451 -213263.2394 18254.2730 0.0000 0.0000 34466.4675 -156061.0642 298.3789 -190527.5318 -155963.3714 298.7229 -154.1647 -120.4500 562980.4077 0.5298 0.5290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5390000 WRITING COORDINATES TO RESTART FILE AT STEP 5390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5391000 -206.518 70.8948 144.73 70.8953 -142.623 -61.9011 144.73 -61.902 -95.5166 GPRESSURE: 5391000 -112.307 -2.15746 115.622 195.68 -139.96 -15.527 130.279 -76.218 -95.4325 PRESSAVG: 5391000 33.5653 10.8267 -10.661 10.8267 -16.1824 40.7859 -10.6611 40.7859 -24.5324 GPRESSAVG: 5391000 33.6879 10.5773 -11.3626 10.7593 -15.8311 41.0262 -10.5349 41.4119 -24.5681 TIMING: 5391000 CPU: 14135.6, 0.00266409/step Wall: 14135.6, 0.00266409/step, 3.41077 hours remaining, 207.550781 MB of memory in use. ENERGY: 5391000 649.0636 1902.8434 1849.5126 108.9537 -213080.2844 18120.7315 0.0000 0.0000 34528.0013 -155921.1784 298.9116 -190449.1796 -155826.9952 298.1455 -148.2192 -115.8997 562418.6737 -2.3832 -2.2371 PRESSURE: 5392000 306.052 62.2001 -21.6647 62.2009 86.7608 -66.0645 -21.6647 -66.0643 278.55 GPRESSURE: 5392000 315.257 34.5493 105.76 173.37 186.208 -52.6837 -122.567 -76.7764 271.858 PRESSAVG: 5392000 5.52235 2.06084 9.59118 2.06078 -1.7498 13.7292 9.59124 13.7293 -0.591038 GPRESSAVG: 5392000 5.60011 1.81866 9.87353 2.85682 -1.91788 13.3372 9.42929 13.4451 -0.45979 TIMING: 5392000 CPU: 14138.2, 0.00259485/step Wall: 14138.2, 0.00259485/step, 3.32141 hours remaining, 207.550781 MB of memory in use. ENERGY: 5392000 643.0384 1888.9235 1822.1841 118.0146 -213435.7752 18584.4658 0.0000 0.0000 34488.6909 -155890.4579 298.5712 -190379.1487 -155803.6897 298.8715 223.7875 257.7744 559817.5228 1.0605 1.0741 LDB: ============= START OF LOAD BALANCING ============== 14142.2 LDB: ============== END OF LOAD BALANCING =============== 14142.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14142.2 LDB: ============= START OF LOAD BALANCING ============== 14142.5 LDB: Largest compute 5785 load 0.026175 is 21.9% of average load 0.119642 LDB: Average compute 0.001370 is 1.1% of average load 0.119642 LDB: TIME 14142.5 LOAD: AVG 0.119642 MAX 0.168744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.266 MB LDB: TIME 14142.5 LOAD: AVG 0.119642 MAX 0.168744 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: TIME 14142.5 LOAD: AVG 0.119642 MAX 0.168744 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14142.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14142.5 PRESSURE: 5393000 -320.926 39.6819 58.781 39.6812 -167.011 54.3231 58.7802 54.3227 1.85528 GPRESSURE: 5393000 -287.105 43.6265 89.6474 104.738 -80.1347 64.6011 113.325 88.6495 -15.366 PRESSAVG: 5393000 -1.2995 -7.9868 -14.2435 -7.98687 -2.2215 -16.356 -14.2435 -16.3561 24.7678 GPRESSAVG: 5393000 -1.26738 -7.24943 -14.0954 -8.35501 -2.08559 -16.2393 -14.4895 -16.4554 24.8124 TIMING: 5393000 CPU: 14140.8, 0.00260494/step Wall: 14140.8, 0.00260494/step, 3.33359 hours remaining, 208.402344 MB of memory in use. ENERGY: 5393000 675.3756 1877.2744 1826.3558 108.0787 -213067.5061 17996.6179 0.0000 0.0000 34558.4533 -156025.3504 299.1752 -190583.8038 -155924.8574 298.6226 -162.0275 -127.5351 561301.1258 7.0823 7.1531 PRESSURE: 5394000 -57.4799 -19.6838 -17.0514 -19.6832 35.1358 -151.148 -17.052 -151.148 -52.8085 GPRESSURE: 5394000 -71.4594 28.63 -15.8675 -126.754 56.3433 -169.817 -26.9601 -128.719 38.9281 PRESSAVG: 5394000 29.8006 10.9919 11.3431 10.9919 -43.4229 2.36435 11.3431 2.36434 14.8016 GPRESSAVG: 5394000 29.8792 10.2377 11.695 11.2651 -43.2912 2.3643 11.3063 2.84853 14.6437 TIMING: 5394000 CPU: 14143.4, 0.00258584/step Wall: 14143.4, 0.00258584/step, 3.30843 hours remaining, 208.546875 MB of memory in use. ENERGY: 5394000 655.0033 1918.6214 1821.8059 108.8299 -212609.2350 17905.7696 0.0000 0.0000 34720.2382 -155478.9666 300.5758 -190199.2048 -155377.4847 299.2468 -25.0509 7.9373 561827.0134 0.3931 0.4106 PRESSURE: 5395000 0.305082 212.073 -52.3612 212.075 78.2334 79.8246 -52.3622 79.8264 6.56404 GPRESSURE: 5395000 -15.0847 171.708 -102.59 230.449 176.256 80.0406 -8.77483 -13.1062 16.5593 PRESSAVG: 5395000 -26.6496 -19.9203 27.4547 -19.9204 15.3507 -19.1348 27.4547 -19.1348 24.6457 GPRESSAVG: 5395000 -26.3401 -19.6837 27.2911 -19.885 15.3116 -19.3433 27.4667 -19.4338 24.6254 TIMING: 5395000 CPU: 14146, 0.00258887/step Wall: 14146, 0.00258887/step, 3.3116 hours remaining, 208.546875 MB of memory in use. ENERGY: 5395000 612.5995 1877.4706 1814.5162 100.4967 -212800.7916 18246.2252 0.0000 0.0000 34731.5186 -155417.9648 300.6734 -190149.4834 -155321.7179 300.3146 28.3675 59.2435 562725.1338 4.4489 4.5323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5395000 WRITING COORDINATES TO RESTART FILE AT STEP 5395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5396000 -18.2222 -104.887 39.8839 -104.888 131.368 68.1323 39.8842 68.1318 -227.297 GPRESSURE: 5396000 -10.3997 -109.763 78.1631 -109.45 158.438 -12.5789 -55.8933 101.735 -166.071 PRESSAVG: 5396000 1.4175 -23.7087 8.8131 -23.7087 38.3093 -2.74376 8.8131 -2.74374 -39.6625 GPRESSAVG: 5396000 1.41768 -23.5081 8.42827 -24.605 38.396 -2.72622 8.83261 -2.77038 -39.7448 TIMING: 5396000 CPU: 14148.7, 0.00269664/step Wall: 14148.7, 0.00269664/step, 3.4487 hours remaining, 208.546875 MB of memory in use. ENERGY: 5396000 643.8049 1907.4194 1803.5615 112.3131 -212788.8077 18192.1687 0.0000 0.0000 34662.5353 -155467.0048 300.0762 -190129.5401 -155373.5018 299.3630 -38.0503 -6.0112 564787.7033 0.0214 0.0230 LDB: ============= START OF LOAD BALANCING ============== 14152.7 LDB: ============== END OF LOAD BALANCING =============== 14152.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14152.7 LDB: ============= START OF LOAD BALANCING ============== 14153 LDB: Largest compute 5785 load 0.026456 is 22.1% of average load 0.119668 LDB: Average compute 0.001364 is 1.1% of average load 0.119668 LDB: TIME 14153 LOAD: AVG 0.119668 MAX 0.175401 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.535 MB LDB: TIME 14153 LOAD: AVG 0.119668 MAX 0.175401 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: TIME 14153 LOAD: AVG 0.119668 MAX 0.175401 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: ============== END OF LOAD BALANCING =============== 14153 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14153 PRESSURE: 5397000 151.159 -19.1564 106.047 -19.1564 -42.0869 22.7684 106.048 22.7667 58.4739 GPRESSURE: 5397000 182.407 -62.475 79.7899 -2.22254 -1.52621 38.1693 46.6939 24.4648 86.682 PRESSAVG: 5397000 -11.2449 -1.50001 7.00311 -1.50001 16.408 -34.9587 7.00316 -34.9587 -3.64207 GPRESSAVG: 5397000 -11.001 -1.53754 7.31149 -1.06182 16.2296 -34.7763 6.88003 -34.9472 -3.52701 TIMING: 5397000 CPU: 14151.3, 0.00259619/step Wall: 14151.3, 0.00259619/step, 3.31952 hours remaining, 208.785156 MB of memory in use. ENERGY: 5397000 617.6717 1939.9581 1809.0450 124.6022 -212437.3241 17978.7284 0.0000 0.0000 34804.9933 -155162.3254 301.3095 -189967.3187 -155063.1848 300.2606 55.8487 89.1874 560407.9410 0.5070 0.5672 PRESSURE: 5398000 239.674 -17.0068 -48.5738 -17.0061 -97.3803 35.4312 -48.5732 35.4298 51.4664 GPRESSURE: 5398000 239.87 -2.39598 -57.3364 -81.0877 -27.6321 67.8303 -34.4805 92.773 78.632 PRESSAVG: 5398000 27.4541 -23.2448 -11.8764 -23.2448 -12.2604 -15.7297 -11.8764 -15.7297 -23.3272 GPRESSAVG: 5398000 27.1331 -23.3526 -11.6994 -23.1162 -12.1828 -15.3628 -12.1269 -16.1056 -23.2107 TIMING: 5398000 CPU: 14153.8, 0.00257338/step Wall: 14153.8, 0.00257338/step, 3.28964 hours remaining, 208.785156 MB of memory in use. ENERGY: 5398000 620.2306 1887.0817 1820.4299 110.3966 -212759.4363 18097.0216 0.0000 0.0000 34555.1590 -155669.1169 299.1467 -190224.2759 -155568.3371 300.4535 64.5867 96.9567 560989.3170 -2.7112 -2.7535 PRESSURE: 5399000 206.792 -82.0799 -145.349 -82.0806 -134.167 10.2681 -145.349 10.2693 146.598 GPRESSURE: 5399000 248.729 -47.9386 -175.817 -18.8134 -77.7296 58.1054 -165.234 45.6163 144.727 PRESSAVG: 5399000 19.4031 7.8645 -24.9972 7.86454 -44.3125 5.28863 -24.9972 5.28864 31.3667 GPRESSAVG: 5399000 19.5777 7.8789 -25.4267 8.12403 -44.7463 4.38603 -24.9634 5.83339 31.6467 TIMING: 5399000 CPU: 14156.4, 0.00258482/step Wall: 14156.4, 0.00258482/step, 3.30354 hours remaining, 208.785156 MB of memory in use. ENERGY: 5399000 644.5296 1926.3904 1846.8427 117.4767 -212954.6864 18327.1024 0.0000 0.0000 34304.4596 -155787.8850 296.9763 -190092.3445 -155696.6514 299.4693 73.0744 105.2418 562101.2152 2.1524 2.1594 PRESSURE: 5400000 -286.057 50.102 -251.76 50.1026 65.7276 121.688 -251.76 121.689 -194.88 GPRESSURE: 5400000 -265.312 115.529 -223.599 -6.13545 108.967 206.62 -239.324 80.5558 -149.126 PRESSAVG: 5400000 6.9691 -24.8611 -8.07522 -24.8611 -5.04576 -17.6363 -8.07523 -17.6363 -0.171644 GPRESSAVG: 5400000 7.13011 -24.907 -7.71423 -25.4906 -4.70329 -17.614 -7.59771 -17.4949 -0.376857 TIMING: 5400000 CPU: 14159, 0.00259223/step Wall: 14159, 0.00259223/step, 3.31229 hours remaining, 208.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5400000 689.7113 1887.0312 1828.9667 122.3298 -212779.4387 18088.2464 0.0000 0.0000 34666.6667 -155496.4865 300.1120 -190163.1532 -155404.3995 299.1818 -138.4029 -101.8239 562212.3783 0.5839 0.6833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5400000 WRITING COORDINATES TO RESTART FILE AT STEP 5400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14163.1 LDB: ============== END OF LOAD BALANCING =============== 14163.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14163.1 LDB: ============= START OF LOAD BALANCING ============== 14163.3 LDB: Largest compute 5786 load 0.025409 is 21.2% of average load 0.119610 LDB: Average compute 0.001363 is 1.1% of average load 0.119610 LDB: TIME 14163.3 LOAD: AVG 0.11961 MAX 0.17288 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.562 MB LDB: TIME 14163.3 LOAD: AVG 0.11961 MAX 0.17288 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 14163.3 LOAD: AVG 0.11961 MAX 0.17288 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14163.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14163.3 PRESSURE: 5401000 -192.347 34.1586 84.1868 34.1596 119.454 -35.753 84.1865 -35.7522 -25.564 GPRESSURE: 5401000 -127.137 62.6191 136.711 14.0096 181.205 -55.5054 22.2062 -86.4175 -59.4054 PRESSAVG: 5401000 -11.1944 14.8262 -18.3563 14.8262 -15.4771 -10.0738 -18.3563 -10.0738 49.2798 GPRESSAVG: 5401000 -11.2053 14.8121 -18.1798 15.2029 -15.3511 -9.64228 -18.8051 -10.2807 49.2299 TIMING: 5401000 CPU: 14161.6, 0.00263077/step Wall: 14161.6, 0.00263077/step, 3.36081 hours remaining, 206.992188 MB of memory in use. ENERGY: 5401000 619.3888 1877.9677 1811.3216 102.4990 -212675.2576 18129.8805 0.0000 0.0000 34362.9063 -155771.2937 297.4823 -190134.2000 -155682.5580 299.5425 -32.8188 -1.7792 562678.2475 7.5361 7.5578 PRESSURE: 5402000 -235.006 -24.912 9.10011 -24.9112 119.075 22.4048 9.10069 22.4054 -219.016 GPRESSURE: 5402000 -185.609 51.4097 31.4133 -66.3221 120.55 61.8461 29.5698 -24.9705 -164.986 PRESSAVG: 5402000 -28.8293 -37.931 -19.6976 -37.931 16.3321 2.31644 -19.6976 2.31643 12.2543 GPRESSAVG: 5402000 -29.0403 -38.4076 -19.7384 -37.6718 16.2737 2.0896 -19.2742 2.20695 12.5382 TIMING: 5402000 CPU: 14164.2, 0.00258599/step Wall: 14164.2, 0.00258599/step, 3.30288 hours remaining, 206.992188 MB of memory in use. ENERGY: 5402000 638.7782 1909.6223 1835.5815 101.9241 -212779.4592 18059.6227 0.0000 0.0000 34780.2837 -155453.6467 301.0956 -190233.9304 -155358.9853 299.9883 -111.6490 -76.6817 563356.0615 -0.0810 -0.0761 PRESSURE: 5403000 20.5372 73.333 -76.3728 73.3325 -208.65 25.2745 -76.3727 25.275 -92.3741 GPRESSURE: 5403000 64.1074 122.332 -148.259 21.254 -223.955 81.8726 -64.9768 -8.51098 -17.6948 PRESSAVG: 5403000 6.09578 16.0481 4.67001 16.0481 -15.6854 -22.0495 4.66999 -22.0495 14.689 GPRESSAVG: 5403000 6.20165 16.6253 4.32354 16.0132 -15.7267 -22.2683 4.89459 -21.7076 14.5658 TIMING: 5403000 CPU: 14166.8, 0.00258255/step Wall: 14166.8, 0.00258255/step, 3.29777 hours remaining, 206.992188 MB of memory in use. ENERGY: 5403000 652.9173 1877.6662 1826.0610 109.1186 -212887.6509 18350.1191 0.0000 0.0000 34477.8790 -155593.8897 298.4776 -190071.7687 -155500.1700 299.3908 -93.4956 -59.1808 562869.6003 1.6998 1.6802 PRESSURE: 5404000 272.961 72.0211 20.0465 72.0209 -56.1433 -74.012 20.0461 -74.0122 431.733 GPRESSURE: 5404000 361.068 56.8334 -11.3731 62.4723 -40.8868 -122.221 70.6807 -94.4826 423.237 PRESSAVG: 5404000 7.00793 6.11582 -8.14321 6.11581 -17.3542 -13.1969 -8.14321 -13.1969 25.6244 GPRESSAVG: 5404000 6.96375 6.20584 -7.64576 5.7689 -17.4965 -13.254 -8.40955 -13.3555 25.5743 TIMING: 5404000 CPU: 14169.4, 0.00259034/step Wall: 14169.4, 0.00259034/step, 3.307 hours remaining, 206.992188 MB of memory in use. ENERGY: 5404000 652.6204 1873.4291 1798.6025 102.4591 -213316.1990 18669.7715 0.0000 0.0000 34487.3531 -155731.9633 298.5597 -190219.3164 -155638.9343 299.1971 216.1837 247.8060 561269.2606 5.0927 5.0139 LDB: ============= START OF LOAD BALANCING ============== 14173.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14173.4 LDB: =============== DONE WITH MIGRATION ================ 14173.4 LDB: ============= START OF LOAD BALANCING ============== 14173.7 LDB: Largest compute 5796 load 0.025451 is 21.3% of average load 0.119748 LDB: Average compute 0.001359 is 1.1% of average load 0.119748 LDB: TIME 14173.7 LOAD: AVG 0.119748 MAX 0.175555 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 14173.7 LOAD: AVG 0.119748 MAX 0.175555 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 14173.7 LOAD: AVG 0.119748 MAX 0.175555 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14173.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14173.7 PRESSURE: 5405000 -37.4207 21.653 52.0028 21.6516 -27.1426 -40.6942 52.0021 -40.6947 -58.0492 GPRESSURE: 5405000 34.2318 -18.9773 78.6205 25.4026 -14.5567 -129.78 30.0859 23.9407 -31.9779 PRESSAVG: 5405000 26.1057 10.0829 6.51478 10.0829 -56.6118 -5.04185 6.51479 -5.04187 53.223 GPRESSAVG: 5405000 26.0305 9.83549 6.0735 10.2649 -56.4642 -4.43926 6.6235 -5.49077 53.1238 TIMING: 5405000 CPU: 14172, 0.00261121/step Wall: 14172, 0.00261121/step, 3.33291 hours remaining, 209.117188 MB of memory in use. ENERGY: 5405000 627.3095 1886.6940 1802.3274 115.8926 -213083.8775 18164.7807 0.0000 0.0000 34625.7357 -155861.1377 299.7577 -190486.8734 -155765.7373 298.7584 -40.8708 -4.1009 561266.2643 7.5723 7.5634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5405000 WRITING COORDINATES TO RESTART FILE AT STEP 5405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5406000 -205.786 -53.2468 130.651 -53.2463 -212.318 17.4567 130.651 17.4554 3.97993 GPRESSURE: 5406000 -182.503 17.456 146.647 -239.73 -125.675 19.7567 139.643 -27.8504 5.36577 PRESSAVG: 5406000 -9.95578 -23.3804 7.60063 -23.3805 4.57239 3.19342 7.60063 3.19341 11.4918 GPRESSAVG: 5406000 -9.86026 -23.274 8.28189 -23.4833 4.30793 2.49939 7.71733 3.48589 11.6305 TIMING: 5406000 CPU: 14174.7, 0.00266496/step Wall: 14174.7, 0.00266496/step, 3.40079 hours remaining, 209.117188 MB of memory in use. ENERGY: 5406000 657.3863 1846.7220 1818.9899 106.3376 -212714.0256 17944.6342 0.0000 0.0000 34746.1138 -155593.8417 300.7998 -190339.9556 -155496.5261 299.4821 -138.0412 -100.9376 562060.1583 2.0361 2.0260 PRESSURE: 5407000 115.064 17.4239 -22.418 17.4228 159.503 15.8653 -22.4183 15.8657 234.098 GPRESSURE: 5407000 144.431 -7.91307 -73.2884 -12.8396 178.08 118.305 -3.72181 -19.5938 299.042 PRESSAVG: 5407000 -9.40068 12.1077 20.4323 12.1077 -17.9612 -7.65086 20.4324 -7.65086 31.9949 GPRESSAVG: 5407000 -9.51797 12.1114 20.0325 12.3707 -17.7423 -7.56745 20.1576 -7.32281 31.7223 TIMING: 5407000 CPU: 14177.3, 0.00258609/step Wall: 14177.3, 0.00258609/step, 3.29942 hours remaining, 209.117188 MB of memory in use. ENERGY: 5407000 619.9760 1914.9582 1840.3109 99.8558 -213304.5391 18444.6597 0.0000 0.0000 34325.3528 -156059.4257 297.1572 -190384.7785 -155972.7046 298.6355 169.5549 207.1842 561050.7295 1.5444 1.4874 PRESSURE: 5408000 -62.2369 96.9626 65.1154 96.9629 -105.086 -52.8336 65.1138 -52.8335 -255.637 GPRESSURE: 5408000 -77.1979 106.37 131.346 52.3383 -98.3988 -97.5525 65.6205 67.4818 -153.313 PRESSAVG: 5408000 26.963 -19.1504 6.30754 -19.1504 -41.001 8.37436 6.3075 8.3744 20.0206 GPRESSAVG: 5408000 26.9715 -19.3743 6.74875 -19.099 -40.761 8.65571 6.56881 8.02151 20.1475 TIMING: 5408000 CPU: 14179.9, 0.00258618/step Wall: 14179.9, 0.00258618/step, 3.29882 hours remaining, 209.117188 MB of memory in use. ENERGY: 5408000 649.0727 1905.3289 1832.6166 113.1981 -212947.9715 17934.8664 0.0000 0.0000 34725.2835 -155787.6053 300.6194 -190512.8888 -155692.7928 298.1378 -140.9867 -109.6366 561890.9603 1.9942 2.1194 LDB: ============= START OF LOAD BALANCING ============== 14183.9 LDB: ============== END OF LOAD BALANCING =============== 14183.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14183.9 LDB: ============= START OF LOAD BALANCING ============== 14184.1 LDB: Largest compute 5786 load 0.025663 is 21.4% of average load 0.119652 LDB: Average compute 0.001362 is 1.1% of average load 0.119652 LDB: TIME 14184.1 LOAD: AVG 0.119652 MAX 0.175015 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.246 MB LDB: TIME 14184.1 LOAD: AVG 0.119652 MAX 0.175015 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: TIME 14184.1 LOAD: AVG 0.119652 MAX 0.175015 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14184.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14184.1 PRESSURE: 5409000 -146.05 211.89 200.821 211.891 -265.259 -147.293 200.821 -147.293 -158.78 GPRESSURE: 5409000 -129.764 220.512 199.009 184.202 -234.858 -176.474 241.466 -127.351 -107.272 PRESSAVG: 5409000 -5.79359 -49.8287 -20.1255 -49.8287 -25.9528 9.62477 -20.1255 9.62474 25.8957 GPRESSAVG: 5409000 -5.64978 -49.6149 -20.697 -49.6705 -26.0022 9.08169 -20.0272 10.1437 25.7053 TIMING: 5409000 CPU: 14182.5, 0.0026/step Wall: 14182.5, 0.0026/step, 3.31573 hours remaining, 207.289062 MB of memory in use. ENERGY: 5409000 618.6119 1917.4505 1819.0392 106.7970 -212772.2224 17973.4866 0.0000 0.0000 34378.8431 -155957.9941 297.6203 -190336.8372 -155861.2155 298.5403 -190.0294 -157.2978 563853.4584 -1.9502 -1.9822 PRESSURE: 5410000 -206.62 41.1647 39.249 41.1641 -53.7623 48.5824 39.2486 48.5829 -204.422 GPRESSURE: 5410000 -181.584 48.0495 116.369 52.6781 -3.57808 5.31198 36.0153 56.9133 -186.709 PRESSAVG: 5410000 -10.1439 -15.0984 26.1459 -15.0984 7.74977 -36.5969 26.1459 -36.597 9.53845 GPRESSAVG: 5410000 -10.2892 -14.9421 26.6363 -15.0087 7.77692 -36.407 25.9877 -37.2506 9.58504 TIMING: 5410000 CPU: 14185, 0.00259391/step Wall: 14185, 0.00259391/step, 3.30724 hours remaining, 207.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5410000 682.6710 1935.1803 1806.5885 96.7842 -212421.8075 17851.1391 0.0000 0.0000 34433.2272 -155616.2172 298.0911 -190049.4444 -155528.3971 299.4254 -154.9350 -123.9570 562728.5853 2.3815 2.3576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5410000 WRITING COORDINATES TO RESTART FILE AT STEP 5410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5411000 -87.8652 64.7693 53.2588 64.7697 138.892 -144.558 53.2583 -144.556 7.95672 GPRESSURE: 5411000 -74.935 13.4855 -29.3761 41.5481 202.329 -31.3951 81.6792 -262.709 29.57 PRESSAVG: 5411000 -29.4806 -8.41621 14.4915 -8.41619 55.5929 -26.5211 14.4915 -26.5211 -15.3185 GPRESSAVG: 5411000 -29.6538 -8.81711 14.3179 -8.14264 55.5089 -26.9109 14.5791 -26.1472 -15.0339 TIMING: 5411000 CPU: 14187.7, 0.00263336/step Wall: 14187.7, 0.00263336/step, 3.3568 hours remaining, 207.289062 MB of memory in use. ENERGY: 5411000 651.6659 1907.1620 1819.5362 110.8555 -213192.9720 18223.8046 0.0000 0.0000 34405.3886 -156074.5594 297.8501 -190479.9479 -155982.6664 299.0968 19.6613 52.3214 562328.1241 3.5980 3.6071 PRESSURE: 5412000 295.489 -41.0525 174.922 -41.0523 -89.1009 -43.6455 174.922 -43.6457 224.213 GPRESSURE: 5412000 326.539 -108.611 137.913 -77.062 -17.4843 3.2655 298.541 -51.4563 221.596 PRESSAVG: 5412000 6.65735 7.37685 -32.713 7.37686 -9.3227 8.41948 -32.713 8.41944 11.5442 GPRESSAVG: 5412000 6.95411 7.13794 -32.6792 7.31765 -9.34363 8.14624 -32.9406 8.51219 11.4187 TIMING: 5412000 CPU: 14190.3, 0.00259384/step Wall: 14190.3, 0.00259384/step, 3.3057 hours remaining, 207.289062 MB of memory in use. ENERGY: 5412000 595.6875 1843.2115 1830.1850 103.8126 -213102.3575 18277.1441 0.0000 0.0000 34535.0828 -155917.2340 298.9729 -190452.3168 -155825.0451 298.4144 143.5334 176.8836 561299.4334 2.9596 3.0097 LDB: ============= START OF LOAD BALANCING ============== 14194.3 LDB: ============== END OF LOAD BALANCING =============== 14194.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14194.3 LDB: ============= START OF LOAD BALANCING ============== 14194.6 LDB: Largest compute 5786 load 0.025533 is 21.3% of average load 0.119694 LDB: Average compute 0.001364 is 1.1% of average load 0.119694 LDB: TIME 14194.6 LOAD: AVG 0.119694 MAX 0.174793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.344 MB LDB: TIME 14194.6 LOAD: AVG 0.119694 MAX 0.174793 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.547 MB LDB: TIME 14194.6 LOAD: AVG 0.119694 MAX 0.174793 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14194.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14194.6 PRESSURE: 5413000 -118.052 -90.0675 140.662 -90.0683 148.237 -66.6495 140.662 -66.6495 -128.579 GPRESSURE: 5413000 -113.325 -117.2 186.193 -86.2931 168.447 -85.777 43.8126 -146.42 -55.8798 PRESSAVG: 5413000 -4.2568 14.0803 -3.72979 14.0804 -16.3143 -10.0138 -3.72981 -10.0138 33.4588 GPRESSAVG: 5413000 -4.59566 14.6962 -4.28525 13.8546 -16.1454 -9.59028 -3.26543 -10.5069 33.6212 TIMING: 5413000 CPU: 14192.9, 0.00260629/step Wall: 14192.9, 0.00260629/step, 3.32085 hours remaining, 207.707031 MB of memory in use. ENERGY: 5413000 623.7948 1880.8218 1817.6025 109.1410 -213107.1348 18106.9848 0.0000 0.0000 34432.3284 -156136.4615 298.0833 -190568.7899 -156031.7068 298.6644 -32.7981 -0.2525 561832.3913 4.2959 4.2934 PRESSURE: 5414000 -211.43 -105.166 65.4966 -105.167 -243.15 123.569 65.4957 123.568 -24.4966 GPRESSURE: 5414000 -214.83 -128.162 27.1052 -118.5 -167.487 101.194 77.8179 96.0769 7.23281 PRESSAVG: 5414000 4.39018 -30.9055 11.2743 -30.9055 14.7137 32.2709 11.2743 32.2709 -15.6635 GPRESSAVG: 5414000 4.34438 -31.1643 11.4681 -30.5531 14.5308 31.7197 11.3418 32.7637 -15.3517 TIMING: 5414000 CPU: 14195.5, 0.00260116/step Wall: 14195.5, 0.00260116/step, 3.31359 hours remaining, 207.707031 MB of memory in use. ENERGY: 5414000 675.5471 1889.9958 1824.0130 109.8091 -212943.8969 18047.6911 0.0000 0.0000 34494.0357 -155902.8052 298.6175 -190396.8409 -155804.5513 298.4066 -159.6922 -125.0281 563831.4825 1.1468 1.1745 PRESSURE: 5415000 -104.163 162.067 -57.8203 162.068 54.1556 139.71 -57.8204 139.709 -181.999 GPRESSURE: 5415000 -146.855 110.793 -15.0861 139.386 130.675 102.567 -72.9635 94.3078 -129.249 PRESSAVG: 5415000 -21.7654 -10.6129 5.09789 -10.6129 30.8583 -1.04187 5.09785 -1.04183 2.09215 GPRESSAVG: 5415000 -21.8578 -10.699 5.20244 -11.0123 30.7204 -0.629974 4.62714 -1.24581 2.35188 TIMING: 5415000 CPU: 14198.1, 0.00259678/step Wall: 14198.1, 0.00259678/step, 3.30729 hours remaining, 207.707031 MB of memory in use. ENERGY: 5415000 644.8805 1914.7557 1811.5926 109.8753 -212778.5799 17992.8753 0.0000 0.0000 34335.9608 -155968.6397 297.2491 -190304.6005 -155867.8674 298.7578 -77.3355 -48.4764 562449.3981 3.7284 3.7382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5415000 WRITING COORDINATES TO RESTART FILE AT STEP 5415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5416000 -124.553 69.7706 -124.182 69.7712 -126.008 115.298 -124.182 115.298 61.0245 GPRESSURE: 5416000 -91.7555 109.867 -217.067 11.8425 -84.9525 215.429 -39.1027 47.9526 94.3452 PRESSAVG: 5416000 -10.7726 -16.8518 17.2483 -16.8518 23.7557 -6.12286 17.2483 -6.12282 -18.1989 GPRESSAVG: 5416000 -10.5379 -16.5363 17.0869 -16.9967 24.0059 -5.78265 17.371 -6.5781 -18.6761 TIMING: 5416000 CPU: 14200.7, 0.00260784/step Wall: 14200.7, 0.00260784/step, 3.32065 hours remaining, 207.707031 MB of memory in use. ENERGY: 5416000 638.5319 1887.9841 1854.4538 104.4361 -212790.0089 18152.3544 0.0000 0.0000 34582.7018 -155569.5468 299.3851 -190152.2487 -155482.8538 299.4978 -63.1787 -27.4543 562400.4794 -1.7386 -1.7360 LDB: ============= START OF LOAD BALANCING ============== 14204.7 LDB: ============== END OF LOAD BALANCING =============== 14204.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14204.7 LDB: ============= START OF LOAD BALANCING ============== 14205 LDB: Largest compute 5785 load 0.026529 is 22.2% of average load 0.119670 LDB: Average compute 0.001363 is 1.1% of average load 0.119670 LDB: TIME 14205 LOAD: AVG 0.11967 MAX 0.173279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.5 MB LDB: TIME 14205 LOAD: AVG 0.11967 MAX 0.173279 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: TIME 14205 LOAD: AVG 0.11967 MAX 0.173279 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: ============== END OF LOAD BALANCING =============== 14205 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14205 PRESSURE: 5417000 -50.7052 -55.2812 -5.21093 -55.2815 124.803 -117.721 -5.21117 -117.72 177.656 GPRESSURE: 5417000 -49.0533 -110.12 52.9023 -64.3082 139.737 -157.876 3.87354 -118.594 246.837 PRESSAVG: 5417000 31.1603 3.65538 -15.3933 3.6554 -27.5286 22.2191 -15.3933 22.219 1.21288 GPRESSAVG: 5417000 31.1347 3.29362 -15.4454 4.20769 -27.5493 22.0234 -15.1671 22.8129 1.16055 TIMING: 5417000 CPU: 14203.3, 0.0026007/step Wall: 14203.3, 0.0026007/step, 3.31083 hours remaining, 208.449219 MB of memory in use. ENERGY: 5417000 652.9883 1883.3484 1836.0082 101.7424 -212907.1859 18324.5866 0.0000 0.0000 34541.0887 -155567.4234 299.0249 -190108.5121 -155479.0257 299.8456 83.9178 112.5068 561249.6270 1.6149 1.5820 PRESSURE: 5418000 211.52 104.647 -0.461045 104.646 136.033 138.047 -0.460713 138.047 125.756 GPRESSURE: 5418000 218.174 104.816 -111.211 144.536 230.994 233.864 39.7225 46.612 123.371 PRESSAVG: 5418000 17.2441 4.70736 21.8579 4.70739 1.25577 14.2644 21.8579 14.2644 -15.8207 GPRESSAVG: 5418000 17.3281 4.92693 22.1472 4.26404 1.08392 14.6651 22.0171 14.5119 -15.9837 TIMING: 5418000 CPU: 14205.9, 0.00258564/step Wall: 14205.9, 0.00258564/step, 3.29095 hours remaining, 208.519531 MB of memory in use. ENERGY: 5418000 661.4931 1887.9800 1806.1034 106.7621 -213221.0441 18460.1748 0.0000 0.0000 34569.4740 -155729.0567 299.2706 -190298.5308 -155633.0489 299.4200 157.7699 190.8463 561763.1088 0.8931 0.8094 PRESSURE: 5419000 -73.541 74.7695 16.4323 74.7691 33.8858 183.097 16.4321 183.096 -118.193 GPRESSURE: 5419000 -35.6793 82.2699 60.6831 55.8162 44.868 198.255 -63.626 153.799 -74.7194 PRESSAVG: 5419000 -28.1919 21.6286 9.99175 21.6286 19.6964 16.4754 9.99175 16.4754 -7.98289 GPRESSAVG: 5419000 -28.097 21.4674 10.5865 21.7836 19.9517 15.9242 9.63229 15.8342 -8.06123 TIMING: 5419000 CPU: 14208.5, 0.00259168/step Wall: 14208.5, 0.00259168/step, 3.29792 hours remaining, 208.519531 MB of memory in use. ENERGY: 5419000 639.2907 1912.4022 1833.5396 106.1205 -213243.0012 18205.1607 0.0000 0.0000 34622.7569 -155923.7306 299.7319 -190546.4875 -155836.0879 298.7304 -52.6161 -21.8436 561977.8992 -5.4928 -5.4022 PRESSURE: 5420000 -35.3151 -58.7691 19.2769 -58.7675 -99.0997 -92.7192 19.2765 -92.7185 115.19 GPRESSURE: 5420000 5.81739 -114.269 0.98035 31.0507 -40.5266 -45.2033 -28.947 -125.421 115.574 PRESSAVG: 5420000 26.6418 24.0037 -19.0876 24.0037 -28.4594 28.7126 -19.0876 28.7125 11.5555 GPRESSAVG: 5420000 26.5495 23.9472 -19.2989 24.1352 -28.6407 28.8551 -18.9493 28.7828 11.9343 TIMING: 5420000 CPU: 14211.1, 0.00259769/step Wall: 14211.1, 0.00259769/step, 3.30484 hours remaining, 208.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5420000 640.6977 1902.7449 1789.7596 97.8223 -212919.8614 18153.0277 0.0000 0.0000 34786.0948 -155549.7144 301.1459 -190335.8092 -155456.4051 298.9417 -6.4083 26.9550 562662.5892 3.2460 3.2810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5420000 WRITING COORDINATES TO RESTART FILE AT STEP 5420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14215.2 LDB: ============== END OF LOAD BALANCING =============== 14215.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14215.2 LDB: ============= START OF LOAD BALANCING ============== 14215.4 LDB: Largest compute 5786 load 0.026477 is 22.1% of average load 0.119689 LDB: Average compute 0.001364 is 1.1% of average load 0.119689 LDB: TIME 14215.4 LOAD: AVG 0.119689 MAX 0.177124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.5 MB LDB: TIME 14215.4 LOAD: AVG 0.119689 MAX 0.177124 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: TIME 14215.4 LOAD: AVG 0.119689 MAX 0.177124 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: ============== END OF LOAD BALANCING =============== 14215.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14215.5 PRESSURE: 5421000 69.949 32.7146 -4.32533 32.7138 -116.906 -71.1426 -4.32507 -71.143 -172.221 GPRESSURE: 5421000 20.6482 10.6513 -31.5799 21.3433 -116.396 -82.0777 65.8962 -102.541 -46.3678 PRESSAVG: 5421000 15.2092 -13.2981 6.19562 -13.2981 12.1518 37.3017 6.19563 37.3018 -16.641 GPRESSAVG: 5421000 15.1099 -13.1384 6.34265 -13.0402 12.3796 37.3875 6.32082 37.3225 -16.9165 TIMING: 5421000 CPU: 14213.8, 0.00270024/step Wall: 14213.8, 0.00270024/step, 3.43455 hours remaining, 208.046875 MB of memory in use. ENERGY: 5421000 654.2088 1870.3988 1834.6194 103.2326 -212888.0610 18194.6769 0.0000 0.0000 34425.4847 -155805.4399 298.0241 -190230.9246 -155711.6676 298.8038 -73.0594 -47.3719 562120.8306 3.5733 3.5243 PRESSURE: 5422000 -254.131 -162.873 182.97 -162.872 -40.2371 -38.9111 182.969 -38.9104 136.153 GPRESSURE: 5422000 -218.411 -124.36 159.705 -189.13 -29.7101 91.0113 164.509 -74.2221 183.98 PRESSAVG: 5422000 22.6584 13.3554 -34.3005 13.3554 -2.29478 16.2679 -34.3005 16.2679 -19.6769 GPRESSAVG: 5422000 22.4665 13.1023 -34.3151 13.1636 -2.35511 16.6197 -34.4671 16.1631 -19.6581 TIMING: 5422000 CPU: 14216.3, 0.00258028/step Wall: 14216.3, 0.00258028/step, 3.28125 hours remaining, 208.250000 MB of memory in use. ENERGY: 5422000 616.9036 1864.9780 1841.9301 100.6569 -212276.5315 17857.7392 0.0000 0.0000 34637.9710 -155356.3526 299.8636 -189994.3236 -155270.4170 299.0280 -52.7383 -21.3803 561201.3190 0.2289 0.1511 PRESSURE: 5423000 159.086 64.8182 124.746 64.8188 -65.2912 18.268 124.746 18.2674 172.747 GPRESSURE: 5423000 118.674 68.3141 118.111 97.8 43.3722 96.0736 183.802 -44.8841 204.497 PRESSAVG: 5423000 19.4962 13.7698 -12.0689 13.7697 0.549556 20.1377 -12.0689 20.1377 -18.6128 GPRESSAVG: 5423000 19.5186 14.0621 -11.9585 13.667 0.63018 19.7003 -11.9427 20.426 -18.5604 TIMING: 5423000 CPU: 14218.9, 0.00258032/step Wall: 14218.9, 0.00258032/step, 3.2806 hours remaining, 208.250000 MB of memory in use. ENERGY: 5423000 620.6422 1849.8336 1840.5347 107.3837 -212777.6756 18189.9798 0.0000 0.0000 34529.7037 -155639.5979 298.9263 -190169.3016 -155544.4221 299.6242 88.8471 122.1810 563309.8103 0.4776 0.5295 PRESSURE: 5424000 -118.794 -9.98552 -61.4039 -9.9861 -119.475 26.5834 -61.4042 26.5841 47.1442 GPRESSURE: 5424000 -87.7977 12.3003 -56.5528 96.0722 -70.132 18.8549 -108.474 107.522 60.651 PRESSAVG: 5424000 14.1827 2.65114 -3.35107 2.65108 0.183866 33.3078 -3.3511 33.3079 5.84008 GPRESSAVG: 5424000 14.2717 2.86565 -3.31662 2.51853 -0.00150193 33.6949 -3.59926 33.2229 5.81011 TIMING: 5424000 CPU: 14221.5, 0.0025846/step Wall: 14221.5, 0.0025846/step, 3.28532 hours remaining, 208.250000 MB of memory in use. ENERGY: 5424000 682.2873 1863.1546 1847.8945 94.1040 -212982.2844 18184.2063 0.0000 0.0000 34589.9484 -155720.6892 299.4478 -190310.6376 -155630.6334 299.6615 -63.7083 -32.4262 562046.4968 6.7355 6.6934 LDB: ============= START OF LOAD BALANCING ============== 14225.5 LDB: ============== END OF LOAD BALANCING =============== 14225.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14225.5 LDB: ============= START OF LOAD BALANCING ============== 14225.8 LDB: Largest compute 5785 load 0.026787 is 22.4% of average load 0.119700 LDB: Average compute 0.001371 is 1.1% of average load 0.119700 LDB: TIME 14225.8 LOAD: AVG 0.1197 MAX 0.172012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 14225.8 LOAD: AVG 0.1197 MAX 0.172012 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.84 MB LDB: TIME 14225.8 LOAD: AVG 0.1197 MAX 0.172012 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.84 MB LDB: ============== END OF LOAD BALANCING =============== 14225.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14225.8 PRESSURE: 5425000 -1.30642 -36.9684 -75.7512 -36.9669 -457.074 92.2908 -75.7512 92.2896 260.28 GPRESSURE: 5425000 10.8748 -1.75431 -98.4625 -13.2722 -383.28 133.081 -66.6384 102.026 262.419 PRESSAVG: 5425000 3.47652 -5.56717 -22.0919 -5.56715 28.5178 -5.82029 -22.0919 -5.82027 -27.6533 GPRESSAVG: 5425000 3.46621 -5.67604 -21.9871 -5.58779 28.3738 -6.1588 -22.1327 -6.02534 -27.4051 TIMING: 5425000 CPU: 14224.1, 0.00260906/step Wall: 14224.1, 0.00260906/step, 3.31568 hours remaining, 209.273438 MB of memory in use. ENERGY: 5425000 642.5084 1849.6757 1844.8371 113.0556 -212776.5500 18124.9032 0.0000 0.0000 34285.3389 -155916.2311 296.8108 -190201.5701 -155816.2756 298.9918 -66.0334 -36.6621 561886.1440 1.4470 1.4783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5425000 WRITING COORDINATES TO RESTART FILE AT STEP 5425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5426000 -366.432 -8.53554 183.142 -8.53569 -152.646 -26.4097 183.141 -26.4095 -177.625 GPRESSURE: 5426000 -373.659 49.5124 208.395 -45.364 -107.477 -5.5287 170.576 -105.885 -113.042 PRESSAVG: 5426000 -26.1237 -1.7152 -20.4469 -1.7152 9.80928 23.0371 -20.447 23.0371 4.72129 GPRESSAVG: 5426000 -26.0019 -1.86624 -20.7423 -1.73191 9.95203 23.0213 -20.0983 23.2687 4.56926 TIMING: 5426000 CPU: 14226.7, 0.00261915/step Wall: 14226.7, 0.00261915/step, 3.32778 hours remaining, 209.398438 MB of memory in use. ENERGY: 5426000 651.3244 1949.5238 1827.7993 119.1266 -212763.7346 17947.7259 0.0000 0.0000 34545.2162 -155723.0183 299.0606 -190268.2345 -155627.4548 298.5810 -232.2345 -198.0594 563761.7689 -3.8644 -3.8269 PRESSURE: 5427000 300.071 62.7293 -29.1149 62.7284 79.5108 108.12 -29.1145 108.119 169.285 GPRESSURE: 5427000 297.275 122.66 -155.689 18.2762 98.8908 -6.78313 -33.0742 166.181 233.524 PRESSAVG: 5427000 37.3505 24.4056 -22.0491 24.4055 -19.1132 -1.47327 -22.0491 -1.4733 -15.8223 GPRESSAVG: 5427000 37.3989 24.5671 -22.1691 24.4765 -19.2105 -1.5261 -22.763 -1.58628 -15.4752 TIMING: 5427000 CPU: 14229.3, 0.00258938/step Wall: 14229.3, 0.00258938/step, 3.28924 hours remaining, 209.398438 MB of memory in use. ENERGY: 5427000 653.1166 1885.9121 1855.2884 105.3360 -213477.1382 18590.8797 0.0000 0.0000 34420.0000 -155966.6055 297.9766 -190386.6055 -155873.5147 298.1570 182.9556 209.8966 562886.1347 0.8050 0.9044 PRESSURE: 5428000 55.1665 193.73 -144.797 193.73 19.7307 92.7989 -144.798 92.7991 160.847 GPRESSURE: 5428000 53.07 174.806 -240.171 151.596 122.664 81.8029 -53.0981 54.4372 162.528 PRESSAVG: 5428000 -9.81312 -0.480501 -17.8348 -0.480528 -33.4317 7.08089 -17.8348 7.08091 22.9351 GPRESSAVG: 5428000 -9.79189 -0.761349 -17.88 -0.429228 -33.2063 7.66483 -17.2608 6.91303 22.8942 TIMING: 5428000 CPU: 14231.9, 0.0025995/step Wall: 14231.9, 0.0025995/step, 3.30136 hours remaining, 209.398438 MB of memory in use. ENERGY: 5428000 640.6499 1866.7862 1829.9986 114.5072 -213201.0492 18225.1342 0.0000 0.0000 34546.2340 -155977.7390 299.0694 -190523.9730 -155879.7571 298.6548 78.5815 112.7543 560895.7299 -6.7699 -6.7013 LDB: ============= START OF LOAD BALANCING ============== 14235.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14235.9 LDB: =============== DONE WITH MIGRATION ================ 14236 LDB: ============= START OF LOAD BALANCING ============== 14236.2 LDB: Largest compute 5785 load 0.027814 is 23.2% of average load 0.119750 LDB: Average compute 0.001368 is 1.1% of average load 0.119750 LDB: TIME 14236.2 LOAD: AVG 0.11975 MAX 0.171334 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 14236.2 LOAD: AVG 0.11975 MAX 0.171334 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: TIME 14236.2 LOAD: AVG 0.11975 MAX 0.171334 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: ============== END OF LOAD BALANCING =============== 14236.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14236.2 PRESSURE: 5429000 -141.141 -189.822 104.151 -189.822 -173.289 -83.4484 104.151 -83.4487 36.5706 GPRESSURE: 5429000 -79.2759 -187.675 161.517 -195.348 -91.4093 -112.436 157.498 -106.065 -3.26985 PRESSAVG: 5429000 3.89336 -6.57658 3.14554 -6.57655 -9.17261 -2.18407 3.14552 -2.18407 19.5058 GPRESSAVG: 5429000 4.20314 -6.17759 2.93614 -6.69425 -9.13961 -2.66088 2.90224 -2.02572 19.3496 TIMING: 5429000 CPU: 14234.5, 0.00259982/step Wall: 14234.5, 0.00259982/step, 3.30104 hours remaining, 208.218750 MB of memory in use. ENERGY: 5429000 654.2977 1886.8236 1847.2098 111.3102 -212860.8459 18007.1499 0.0000 0.0000 34720.7745 -155633.2802 300.5804 -190354.0547 -155537.0176 299.1727 -92.6200 -57.9850 562023.4931 4.7422 4.8044 PRESSURE: 5430000 -222.305 -73.6975 61.4207 -73.6978 -110.135 -91.4086 61.4201 -91.4089 -319.258 GPRESSURE: 5430000 -135.879 -85.2211 68.0922 -16.7571 -112.509 -84.1335 -20.8094 -66.0282 -295.772 PRESSAVG: 5430000 -6.6241 -22.936 -5.59709 -22.936 9.84069 -12.2707 -5.59705 -12.2707 33.1324 GPRESSAVG: 5430000 -6.92545 -22.9248 -5.67361 -23.2321 9.99083 -12.4338 -5.44021 -12.224 33.145 TIMING: 5430000 CPU: 14237.1, 0.00258992/step Wall: 14237.1, 0.00258992/step, 3.28775 hours remaining, 208.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5430000 661.2710 1879.4247 1845.6845 117.9909 -212827.7977 17880.2713 0.0000 0.0000 34411.0449 -156032.1104 297.8991 -190443.1553 -155943.9958 299.1242 -217.2326 -181.3869 563167.7193 12.1163 12.0701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5430000 WRITING COORDINATES TO RESTART FILE AT STEP 5430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5431000 211.078 -55.9946 -4.50297 -55.9952 236.092 -119.84 -4.50335 -119.839 -25.4945 GPRESSURE: 5431000 277.834 -51.1633 13.305 -97.9356 230.676 -189.304 -40.5894 -70.1233 11.3265 PRESSAVG: 5431000 41.5474 -38.484 -17.0057 -38.4839 -30.6023 -18.9643 -17.0057 -18.9644 -30.5051 GPRESSAVG: 5431000 41.7158 -38.6989 -16.6988 -38.036 -30.6188 -18.9574 -17.5449 -18.8381 -30.7389 TIMING: 5431000 CPU: 14239.7, 0.00260462/step Wall: 14239.7, 0.00260462/step, 3.30569 hours remaining, 208.421875 MB of memory in use. ENERGY: 5431000 656.3715 1866.4605 1826.4373 111.7720 -213413.6485 18485.1374 0.0000 0.0000 34571.4432 -155896.0266 299.2876 -190467.4697 -155797.0597 298.4245 140.5584 173.2786 560212.0855 -6.5200 -6.5473 PRESSURE: 5432000 240.212 -59.0403 41.369 -59.0407 9.24175 139.976 41.3685 139.98 -235.685 GPRESSURE: 5432000 247.215 -7.13035 77.7299 -115.146 68.8328 146.87 42.0724 131.919 -200.182 PRESSAVG: 5432000 15.1027 32.5582 -3.93036 32.5582 -38.7935 18.4535 -3.93036 18.4536 7.79571 GPRESSAVG: 5432000 14.8097 32.3507 -4.0583 32.31 -38.7877 18.5052 -3.65754 18.4243 8.29203 TIMING: 5432000 CPU: 14242.3, 0.0025873/step Wall: 14242.3, 0.0025873/step, 3.28299 hours remaining, 208.421875 MB of memory in use. ENERGY: 5432000 645.8171 1859.0505 1819.4663 104.3304 -213094.4996 18244.4640 0.0000 0.0000 34416.8328 -156004.5386 297.9492 -190421.3714 -155907.3233 298.2767 4.5894 38.6217 562117.1345 -5.2984 -5.2287 LDB: ============= START OF LOAD BALANCING ============== 14246.3 LDB: ============== END OF LOAD BALANCING =============== 14246.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14246.3 LDB: ============= START OF LOAD BALANCING ============== 14246.6 LDB: Largest compute 5786 load 0.027764 is 23.2% of average load 0.119693 LDB: Average compute 0.001372 is 1.1% of average load 0.119693 LDB: TIME 14246.6 LOAD: AVG 0.119693 MAX 0.170926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.195 MB LDB: TIME 14246.6 LOAD: AVG 0.119693 MAX 0.170926 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.195 MB LDB: TIME 14246.6 LOAD: AVG 0.119693 MAX 0.170926 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14246.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14246.6 PRESSURE: 5433000 42.3038 -244.988 30.5718 -244.987 -39.7983 95.2089 30.573 95.2105 -85.5814 GPRESSURE: 5433000 63.2849 -154.36 66.2511 -289.85 13.6115 154.414 -27.108 75.8155 -69.6594 PRESSAVG: 5433000 34.9651 -15.5903 14.9482 -15.5903 -17.6531 13.4939 14.9482 13.4939 -2.76964 GPRESSAVG: 5433000 35.1713 -15.5554 15.0469 -15.2135 -17.9689 13.7868 14.8928 13.7387 -2.7143 TIMING: 5433000 CPU: 14244.9, 0.00260292/step Wall: 14244.9, 0.00260292/step, 3.30209 hours remaining, 208.023438 MB of memory in use. ENERGY: 5433000 624.5782 1937.6964 1824.4066 98.7007 -212698.8763 17942.8455 0.0000 0.0000 34674.9774 -155595.6716 300.1839 -190270.6490 -155509.4202 298.7658 -27.6920 2.4124 559859.9697 4.8474 4.8294 PRESSURE: 5434000 -203.284 91.854 184.635 91.8548 -69.0675 63.7426 184.636 63.744 62.5904 GPRESSURE: 5434000 -160.369 134.347 215.243 72.3075 -2.32154 34.7198 112.915 63.3212 46.0582 PRESSAVG: 5434000 12.2042 1.5663 -0.508607 1.56628 13.96 -24.789 -0.508605 -24.7889 -11.7345 GPRESSAVG: 5434000 12.3724 1.98593 -0.598105 1.13623 14.2223 -24.8092 -0.282586 -24.9304 -11.891 TIMING: 5434000 CPU: 14247.5, 0.00258553/step Wall: 14247.5, 0.00258553/step, 3.27932 hours remaining, 208.046875 MB of memory in use. ENERGY: 5434000 635.9195 1896.3542 1854.9194 94.9190 -212373.9004 17919.4332 0.0000 0.0000 34638.9816 -155333.3735 299.8723 -189972.3551 -155238.5031 300.3021 -69.9202 -38.8776 563338.1926 4.8099 4.9013 PRESSURE: 5435000 -112.563 -46.0904 84.3099 -46.0906 -50.679 -26.6877 84.3097 -26.6902 -129.606 GPRESSURE: 5435000 -139.659 -77.4367 150.954 5.03539 16.4482 -19.928 90.2622 -42.9079 -71.6553 PRESSAVG: 5435000 19.2996 -8.04411 -26.6012 -8.04408 -31.6152 -14.565 -26.6012 -14.565 19.5396 GPRESSAVG: 5435000 19.1625 -7.96035 -26.3642 -7.94851 -31.921 -14.3045 -26.6664 -14.932 19.726 TIMING: 5435000 CPU: 14250.1, 0.00258933/step Wall: 14250.1, 0.00258933/step, 3.28342 hours remaining, 208.046875 MB of memory in use. ENERGY: 5435000 628.5679 1858.9165 1837.0043 112.0079 -212121.7672 17830.6620 0.0000 0.0000 34567.2671 -155287.3415 299.2515 -189854.6085 -155193.5850 300.6664 -97.6161 -64.9554 563188.4745 2.4080 2.3225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5435000 WRITING COORDINATES TO RESTART FILE AT STEP 5435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5436000 -50.4025 42.2692 -85.6182 42.2699 -46.0452 24.8951 -85.6171 24.896 -38.8003 GPRESSURE: 5436000 2.51939 23.8357 -48.7348 101.692 -8.18347 11.695 -61.9603 -34.2642 -37.2253 PRESSAVG: 5436000 0.188111 -17.0301 -7.24251 -17.0301 6.28582 19.9887 -7.24251 19.9888 0.290955 GPRESSAVG: 5436000 0.281951 -17.6818 -7.40309 -16.4389 6.16753 19.6851 -7.23239 20.6662 0.231627 TIMING: 5436000 CPU: 14254.6, 0.00456187/step Wall: 14254.6, 0.00456187/step, 5.78344 hours remaining, 208.046875 MB of memory in use. ENERGY: 5436000 690.2634 1894.8883 1844.2064 105.2637 -212506.8972 18050.0646 0.0000 0.0000 34535.9072 -155386.3037 298.9800 -189922.2110 -155297.1554 299.9586 -45.0827 -14.2965 561429.7878 2.2550 2.2270 LDB: ============= START OF LOAD BALANCING ============== 14258.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14258.7 LDB: =============== DONE WITH MIGRATION ================ 14258.7 LDB: ============= START OF LOAD BALANCING ============== 14258.9 LDB: Largest compute 5785 load 0.029007 is 24.2% of average load 0.119635 LDB: Average compute 0.001372 is 1.1% of average load 0.119635 LDB: TIME 14258.9 LOAD: AVG 0.119635 MAX 0.168245 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.191 MB LDB: TIME 14258.9 LOAD: AVG 0.119635 MAX 0.168245 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 14258.9 LOAD: AVG 0.119635 MAX 0.168245 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14258.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14258.9 PRESSURE: 5437000 -66.1467 122.67 -63.4388 122.671 22.0215 82.7229 -63.4396 82.7247 -85.6066 GPRESSURE: 5437000 8.34088 23.8531 -28.7614 102.172 -3.16651 75.6237 -129.375 87.4073 -39.5952 PRESSAVG: 5437000 -37.2602 17.3952 28.4783 17.3952 9.74689 -27.9296 28.4784 -27.9297 18.9769 GPRESSAVG: 5437000 -37.5586 17.8066 28.6619 16.8081 9.86051 -28.0548 28.7706 -28.3097 18.9332 TIMING: 5437000 CPU: 14257.2, 0.00260441/step Wall: 14257.2, 0.00260441/step, 3.30109 hours remaining, 207.707031 MB of memory in use. ENERGY: 5437000 687.0336 1918.8578 1842.2966 108.4611 -212431.4517 17960.2394 0.0000 0.0000 34677.4679 -155237.0954 300.2055 -189914.5633 -155142.8547 300.4629 -43.2440 -11.4736 563450.7564 -2.8455 -2.9216 PRESSURE: 5438000 128.044 -93.4042 -108.798 -93.4052 -69.0612 -55.7817 -108.797 -55.7812 -99.7771 GPRESSURE: 5438000 99.4425 -114.881 -49.6565 -11.2051 -10.5318 -97.0779 -63.4382 -35.1517 -20.7006 PRESSAVG: 5438000 31.7015 -28.1729 0.522235 -28.1729 -8.01011 -19.2375 0.522236 -19.2375 -23.6839 GPRESSAVG: 5438000 31.8316 -28.2416 0.584993 -28.1093 -8.11422 -19.1382 0.524063 -19.412 -23.6789 TIMING: 5438000 CPU: 14259.8, 0.00259676/step Wall: 14259.8, 0.00259676/step, 3.29067 hours remaining, 207.910156 MB of memory in use. ENERGY: 5438000 633.2490 1840.7055 1825.7511 121.0019 -212783.9334 18054.4340 0.0000 0.0000 34739.7183 -155569.0736 300.7444 -190308.7919 -155478.3889 299.6149 -13.5981 22.7367 561094.9964 0.0025 0.0128 PRESSURE: 5439000 5.26179 -17.3898 54.7878 -17.3903 -68.3571 -211.582 54.7876 -211.58 39.1594 GPRESSURE: 5439000 61.7429 -30.9349 76.6625 -3.09718 -69.8527 -263.196 63.255 -230.391 80.5743 PRESSAVG: 5439000 -10.8824 -10.8235 4.12749 -10.8235 15.3836 -42.1379 4.12748 -42.1379 -14.788 GPRESSAVG: 5439000 -10.9238 -10.3715 3.71544 -10.6673 15.3678 -42.1365 4.13596 -41.5515 -14.6588 TIMING: 5439000 CPU: 14262.4, 0.00259135/step Wall: 14262.4, 0.00259135/step, 3.2831 hours remaining, 207.910156 MB of memory in use. ENERGY: 5439000 655.2534 1893.3780 1830.0171 106.9155 -213022.7348 18205.8638 0.0000 0.0000 34443.8238 -155887.4833 298.1828 -190331.3071 -155789.0910 298.9192 -7.9786 24.1548 562061.1984 -3.4289 -3.4050 PRESSURE: 5440000 -172.959 -157.339 168.612 -157.338 52.0556 112.192 168.613 112.193 -140.368 GPRESSURE: 5440000 -152.589 -179.546 141.815 -198.074 109.297 133.77 210.501 140.038 -120.916 PRESSAVG: 5440000 -15.9808 -31.6531 2.59179 -31.6531 11.0712 21.73 2.59184 21.73 11.0495 GPRESSAVG: 5440000 -16.067 -32.1165 2.76718 -31.7528 11.1086 21.5616 2.6374 21.4415 11.1252 TIMING: 5440000 CPU: 14265, 0.00258965/step Wall: 14265, 0.00258965/step, 3.28023 hours remaining, 207.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5440000 622.2216 1860.5949 1864.8771 118.4269 -212885.1367 18165.2476 0.0000 0.0000 34451.1368 -155802.6319 298.2461 -190253.7687 -155709.4824 298.5759 -87.0905 -54.7357 563927.4696 2.0466 2.0556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5440000 WRITING COORDINATES TO RESTART FILE AT STEP 5440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14269.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14269.1 LDB: =============== DONE WITH MIGRATION ================ 14269.1 LDB: ============= START OF LOAD BALANCING ============== 14269.4 LDB: Largest compute 5785 load 0.028273 is 23.6% of average load 0.119598 LDB: Average compute 0.001374 is 1.1% of average load 0.119598 LDB: TIME 14269.4 LOAD: AVG 0.119598 MAX 0.169582 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 14269.4 LOAD: AVG 0.119598 MAX 0.169582 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: TIME 14269.4 LOAD: AVG 0.119598 MAX 0.169582 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: ============== END OF LOAD BALANCING =============== 14269.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14269.4 PRESSURE: 5441000 -23.7275 19.1894 12.7615 19.1877 -178.865 -35.7969 12.762 -35.7975 42.551 GPRESSURE: 5441000 -25.0192 49.7236 -9.772 -71.4263 -130.286 73.6464 -34.7897 -118.131 85.4733 PRESSAVG: 5441000 4.91732 -5.68133 -15.6947 -5.68132 -23.1298 -11.5038 -15.6947 -11.5039 3.25207 GPRESSAVG: 5441000 4.84548 -5.32834 -15.6764 -5.70945 -23.1014 -11.6319 -15.3878 -11.7435 3.24146 TIMING: 5441000 CPU: 14267.7, 0.00267584/step Wall: 14267.7, 0.00267584/step, 3.38866 hours remaining, 208.218750 MB of memory in use. ENERGY: 5441000 630.6777 1889.4887 1850.6086 114.5516 -212879.1509 18026.6731 0.0000 0.0000 34337.5740 -156029.5771 297.2630 -190367.1511 -155939.2106 298.7400 -53.3473 -23.2771 560793.4419 -4.9868 -5.0048 PRESSURE: 5442000 -93.3597 44.385 -141.711 44.3852 -127.494 -45.5325 -141.712 -45.5318 185.3 GPRESSURE: 5442000 -48.3701 48.6173 -129.506 -17.2938 -46.0477 -63.4089 -113.445 70.4909 153.145 PRESSAVG: 5442000 13.506 1.36237 3.41899 1.36237 14.7714 -2.94336 3.41898 -2.94335 -26.4321 GPRESSAVG: 5442000 13.7252 1.22371 3.51642 1.36351 14.711 -3.09555 2.93033 -2.66447 -26.6509 TIMING: 5442000 CPU: 14270.3, 0.00259316/step Wall: 14270.3, 0.00259316/step, 3.28323 hours remaining, 208.218750 MB of memory in use. ENERGY: 5442000 652.5391 1860.9768 1836.7025 114.3078 -212963.7349 18185.2050 0.0000 0.0000 34416.1338 -155897.8699 297.9431 -190314.0037 -155796.6822 297.8540 -11.8512 19.5757 562953.8057 0.6151 0.5951 PRESSURE: 5443000 80.514 112.424 92.8293 112.423 -137.683 89.8329 92.8292 89.8312 190.882 GPRESSURE: 5443000 118.891 106.071 -51.6457 88.6379 -104.027 133.853 138.75 62.1033 219.713 PRESSAVG: 5443000 31.9064 14.4079 7.44358 14.4079 1.57802 -27.2556 7.44358 -27.2556 -35.4234 GPRESSAVG: 5443000 31.8648 14.3869 6.86985 14.5957 1.40453 -26.6822 7.6135 -28.0521 -35.2574 TIMING: 5443000 CPU: 14272.9, 0.00259616/step Wall: 14272.9, 0.00259616/step, 3.2863 hours remaining, 208.218750 MB of memory in use. ENERGY: 5443000 667.5736 1885.0237 1816.9131 104.6457 -213068.3101 18344.3002 0.0000 0.0000 34492.5524 -155757.3015 298.6047 -190249.8538 -155663.8745 298.9675 44.5709 78.1925 562333.8168 -0.6463 -0.6627 PRESSURE: 5444000 -212.754 75.9022 -35.4047 75.9032 -213.121 -54.0536 -35.405 -54.0531 -190.135 GPRESSURE: 5444000 -164.397 111.054 -35.7763 60.6852 -242.655 -67.0882 -55.6887 -83.7718 -115.663 PRESSAVG: 5444000 24.6875 5.91795 -23.3936 5.91795 11.7578 -3.80224 -23.3936 -3.80222 -16.5662 GPRESSAVG: 5444000 24.4147 5.97329 -22.8113 5.58455 11.9402 -4.2384 -23.326 -3.46444 -16.5666 TIMING: 5444000 CPU: 14275.5, 0.0025898/step Wall: 14275.5, 0.0025898/step, 3.27753 hours remaining, 208.218750 MB of memory in use. ENERGY: 5444000 641.9332 1840.2362 1851.1924 93.8397 -212437.5391 17931.2286 0.0000 0.0000 34815.5753 -155263.5337 301.4011 -190079.1090 -155168.8601 299.4394 -205.3367 -174.2383 563465.1355 6.6264 6.5961 LDB: ============= START OF LOAD BALANCING ============== 14279.5 LDB: ============== END OF LOAD BALANCING =============== 14279.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14279.5 LDB: ============= START OF LOAD BALANCING ============== 14279.8 LDB: Largest compute 5785 load 0.028735 is 24.0% of average load 0.119654 LDB: Average compute 0.001372 is 1.1% of average load 0.119654 LDB: TIME 14279.8 LOAD: AVG 0.119654 MAX 0.16782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 14279.8 LOAD: AVG 0.119654 MAX 0.16782 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: TIME 14279.8 LOAD: AVG 0.119654 MAX 0.16782 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14279.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14279.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5445000 WRITING COORDINATES TO RESTART FILE AT STEP 5445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5445000 -141.746 106.664 59.1132 106.664 -190.185 109.686 59.113 109.687 -73.8417 GPRESSURE: 5445000 -85.018 83.0562 63.4491 202.408 -173.871 34.5594 57.9346 113.095 -54.037 PRESSAVG: 5445000 -0.749423 -30.7883 9.7332 -30.7883 3.25727 -9.56614 9.7332 -9.56613 -10.724 GPRESSAVG: 5445000 -0.671231 -31.1042 10.1188 -30.3977 2.93862 -9.40232 9.77112 -9.42872 -10.743 TIMING: 5445000 CPU: 14278.1, 0.00263133/step Wall: 14278.1, 0.00263133/step, 3.32937 hours remaining, 207.195312 MB of memory in use. ENERGY: 5445000 651.6287 1910.7463 1824.8819 102.4955 -212378.5934 17983.5767 0.0000 0.0000 34600.3375 -155304.9268 299.5378 -189905.2643 -155205.5011 300.6438 -135.2576 -104.3085 564650.3615 -2.7387 -2.8252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5445000 PRESSURE: 5446000 161.417 -31.3718 93.5774 -31.3716 191.153 136.73 93.5768 136.73 9.45887 GPRESSURE: 5446000 144.745 -128.138 80.3332 -5.77266 227.886 111.862 80.258 183.338 72.6445 PRESSAVG: 5446000 6.12942 -11.3026 -24.7788 -11.3026 25.3414 14.5038 -24.7788 14.5038 -25.3569 GPRESSAVG: 5446000 6.01327 -11.229 -25.2181 -11.6985 25.5968 14.3658 -24.7901 14.5084 -25.3002 TIMING: 5446000 CPU: 14280.7, 0.0026026/step Wall: 14280.7, 0.0026026/step, 3.29229 hours remaining, 207.195312 MB of memory in use. ENERGY: 5446000 631.1065 1921.6742 1826.3898 106.1874 -213157.9942 18295.4540 0.0000 0.0000 34493.5051 -155883.6772 298.6129 -190377.1823 -155796.7219 299.6862 120.6764 148.4251 562417.2190 2.0380 2.1033 PRESSURE: 5447000 -243.096 136.227 -125.471 136.228 -61.3071 -124.479 -125.471 -124.48 -25.0518 GPRESSURE: 5447000 -157.116 90.9226 -112.307 87.0458 -42.7107 -135.871 -105.229 -104.078 -27.116 PRESSAVG: 5447000 -29.7969 6.73101 -9.49628 6.73102 18.6468 -6.19343 -9.49627 -6.19345 9.47805 GPRESSAVG: 5447000 -29.5167 6.9089 -9.71457 6.80139 18.3513 -6.16642 -9.62847 -6.59647 9.51299 TIMING: 5447000 CPU: 14283.3, 0.00259767/step Wall: 14283.3, 0.00259767/step, 3.28533 hours remaining, 207.195312 MB of memory in use. ENERGY: 5447000 662.5207 1853.0988 1837.2632 113.7422 -212775.9441 18009.3675 0.0000 0.0000 34611.0176 -155688.9341 299.6302 -190299.9517 -155593.2294 299.1733 -109.8184 -75.6476 563081.9386 -0.5574 -0.5508 PRESSURE: 5448000 68.2237 -129.414 -42.935 -129.413 306.153 -136.447 -42.9354 -136.447 381.615 GPRESSURE: 5448000 66.1489 -128.928 -40.2474 -184.073 382.552 -92.5887 -99.9071 -160.576 395.222 PRESSAVG: 5448000 -14.3555 -7.6408 27.992 -7.64081 32.3658 15.7714 27.992 15.7714 -13.9425 GPRESSAVG: 5448000 -14.5626 -7.78665 27.9862 -7.9019 32.6274 15.8363 28.0237 15.6148 -14.0119 TIMING: 5448000 CPU: 14285.9, 0.00259495/step Wall: 14285.9, 0.00259495/step, 3.28117 hours remaining, 207.195312 MB of memory in use. ENERGY: 5448000 602.3137 1851.7811 1824.6363 114.8427 -213166.0808 18509.2035 0.0000 0.0000 34723.2620 -155540.0414 300.6019 -190263.3034 -155447.0772 299.4245 251.9975 281.3079 561086.1393 1.3559 1.3510 LDB: ============= START OF LOAD BALANCING ============== 14289.9 LDB: ============== END OF LOAD BALANCING =============== 14289.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14289.9 LDB: ============= START OF LOAD BALANCING ============== 14290.2 LDB: Largest compute 5785 load 0.027809 is 23.2% of average load 0.119636 LDB: Average compute 0.001362 is 1.1% of average load 0.119636 LDB: TIME 14290.2 LOAD: AVG 0.119636 MAX 0.168953 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.73 MB LDB: TIME 14290.2 LOAD: AVG 0.119636 MAX 0.168953 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 14290.2 LOAD: AVG 0.119636 MAX 0.168953 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14290.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14290.2 PRESSURE: 5449000 -199.156 -94.1065 257.032 -94.106 -81.0325 -143.027 257.031 -143.028 -156.38 GPRESSURE: 5449000 -237.145 -46.2111 265.415 -133.806 -29.9212 -35.5948 141.984 -223.258 -67.715 PRESSAVG: 5449000 7.75712 0.36312 -1.92075 0.363069 0.472498 -6.53466 -1.92071 -6.53472 -7.51921 GPRESSAVG: 5449000 8.1945 0.536978 -1.78383 0.57 0.211301 -6.68068 -1.66263 -6.79988 -7.47256 TIMING: 5449000 CPU: 14288.5, 0.00260898/step Wall: 14288.5, 0.00260898/step, 3.29818 hours remaining, 208.988281 MB of memory in use. ENERGY: 5449000 683.8229 1926.9013 1824.4221 113.2824 -212308.5239 17850.7988 0.0000 0.0000 34575.9821 -155333.3144 299.3269 -189909.2964 -155250.2354 299.6416 -145.5229 -111.5936 562712.2707 0.2368 0.3111 PRESSURE: 5450000 97.8624 46.8191 -85.7782 46.8193 220.29 -93.4839 -85.777 -93.484 80.979 GPRESSURE: 5450000 128.236 73.3624 -106.036 140.155 241.321 10.3518 -36.2623 -184.01 127.979 PRESSAVG: 5450000 -5.1123 13.3391 27.2638 13.3391 21.7942 -21.4876 27.2638 -21.4876 -24.2317 GPRESSAVG: 5450000 -5.56779 13.4738 26.8948 13.3075 21.7118 -21.5635 27.5692 -21.4699 -24.0088 TIMING: 5450000 CPU: 14291.1, 0.00259748/step Wall: 14291.1, 0.00259748/step, 3.28293 hours remaining, 209.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5450000 646.8038 1918.2739 1817.9379 112.2281 -212996.8568 18269.4144 0.0000 0.0000 34785.2886 -155446.9101 301.1389 -190232.1987 -155356.8074 300.0739 133.0440 165.8450 561983.6704 -2.5166 -2.6216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5450000 WRITING COORDINATES TO RESTART FILE AT STEP 5450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5451000 60.0792 14.8408 79.6715 14.8406 -119.601 -172.623 79.6724 -172.623 -57.8163 GPRESSURE: 5451000 109.135 66.1943 -5.60053 39.5051 -62.8092 -170.447 131.005 -142.259 -64.6166 PRESSAVG: 5451000 15.5648 28.5791 21.2645 28.5792 9.53594 15.7087 21.2645 15.7087 -27.507 GPRESSAVG: 5451000 15.8912 28.4469 21.7894 28.6457 9.58075 15.3701 20.7544 15.9533 -27.811 TIMING: 5451000 CPU: 14293.8, 0.00266718/step Wall: 14293.8, 0.00266718/step, 3.37028 hours remaining, 209.058594 MB of memory in use. ENERGY: 5451000 688.4763 1963.7071 1829.3918 123.6239 -213053.5629 18164.7530 0.0000 0.0000 34592.3610 -155691.2497 299.4687 -190283.6107 -155589.0123 299.9998 -39.1125 -6.0968 561891.7725 -0.8021 -0.7797 PRESSURE: 5452000 -195.872 35.0721 -1.59135 35.0716 -232.315 161.844 -1.59072 161.843 -25.8151 GPRESSURE: 5452000 -234.798 67.6944 -21.5324 17.5646 -159.256 192.931 65.7493 124.022 54.754 PRESSAVG: 5452000 0.900434 1.1893 1.08718 1.18925 0.883788 9.64781 1.08716 9.64785 -16.6145 GPRESSAVG: 5452000 0.799181 0.97103 1.10679 1.37593 0.937235 10.046 1.62185 10.1893 -16.6894 TIMING: 5452000 CPU: 14296.4, 0.00260666/step Wall: 14296.4, 0.00260666/step, 3.29308 hours remaining, 209.058594 MB of memory in use. ENERGY: 5452000 648.1195 1885.6319 1844.4131 107.0566 -212553.0013 17888.8618 0.0000 0.0000 34394.3042 -155784.6141 297.7541 -190178.9184 -155686.4554 299.5169 -151.3339 -113.1002 562459.3651 -4.9434 -4.9843 LDB: ============= START OF LOAD BALANCING ============== 14300.4 LDB: ============== END OF LOAD BALANCING =============== 14300.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14300.4 LDB: ============= START OF LOAD BALANCING ============== 14300.7 LDB: Largest compute 5785 load 0.028329 is 23.7% of average load 0.119686 LDB: Average compute 0.001365 is 1.1% of average load 0.119686 LDB: TIME 14300.7 LOAD: AVG 0.119686 MAX 0.171541 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.504 MB LDB: TIME 14300.7 LOAD: AVG 0.119686 MAX 0.171541 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.508 MB LDB: TIME 14300.7 LOAD: AVG 0.119686 MAX 0.171541 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.508 MB LDB: ============== END OF LOAD BALANCING =============== 14300.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14300.7 PRESSURE: 5453000 71.1067 -37.6898 -73.1536 -37.689 133.095 -3.57845 -73.1533 -3.58024 -102.536 GPRESSURE: 5453000 92.9457 -113.338 -52.572 4.65147 149.976 31.8683 -104.471 -32.8996 -47.3874 PRESSAVG: 5453000 5.62828 -24.0675 13.946 -24.0676 12.4305 18.4791 13.9459 18.4791 -25.2126 GPRESSAVG: 5453000 5.82673 -23.815 13.6203 -24.5453 12.3574 18.4195 13.916 17.8944 -25.1844 TIMING: 5453000 CPU: 14299, 0.00260927/step Wall: 14299, 0.00260927/step, 3.29565 hours remaining, 207.503906 MB of memory in use. ENERGY: 5453000 627.7523 1963.9463 1821.9643 95.7475 -212978.0431 18185.0844 0.0000 0.0000 34726.3755 -155557.1727 300.6289 -190283.5483 -155455.8032 299.2549 33.8886 65.1781 561660.6075 -2.3846 -2.3334 PRESSURE: 5454000 -175.256 94.5852 143.002 94.5843 162.291 -30.9466 143.002 -30.9457 -212.727 GPRESSURE: 5454000 -69.5133 111.177 93.9843 37.8609 168.886 5.56993 210.018 -66.0892 -217.559 PRESSAVG: 5454000 2.62379 -5.98772 -3.60548 -5.98769 -8.01118 -27.4725 -3.60546 -27.4725 5.15613 GPRESSAVG: 5454000 2.55862 -5.91509 -3.05571 -5.29599 -8.10264 -27.3094 -3.73722 -27.5031 5.37709 TIMING: 5454000 CPU: 14301.6, 0.00258172/step Wall: 14301.6, 0.00258172/step, 3.26014 hours remaining, 207.503906 MB of memory in use. ENERGY: 5454000 629.1836 1833.1453 1855.1919 131.7874 -212772.2050 18170.2536 0.0000 0.0000 34738.0717 -155414.5715 300.7302 -190152.6432 -155314.5816 299.9759 -75.2304 -39.3954 562537.2496 -0.0771 -0.0556 PRESSURE: 5455000 101.336 -12.936 30.4222 -12.9353 -103.139 155.745 30.4212 155.747 59.5867 GPRESSURE: 5455000 102.751 51.0141 -39.4223 -83.9967 -31.4744 119.512 36.9692 159.268 95.4732 PRESSAVG: 5455000 9.01431 23.1136 -30.3278 23.1135 -22.918 20.7744 -30.3278 20.7744 12.9456 GPRESSAVG: 5455000 8.92709 22.9381 -31.2659 23.1808 -22.9955 20.5069 -30.2149 20.9587 12.9321 TIMING: 5455000 CPU: 14304.2, 0.00259588/step Wall: 14304.2, 0.00259588/step, 3.2773 hours remaining, 207.503906 MB of memory in use. ENERGY: 5455000 669.3333 1908.1343 1772.5517 100.3704 -212371.1412 17917.6006 0.0000 0.0000 34490.5833 -155512.5675 298.5876 -190003.1509 -155419.0422 300.5075 19.2610 55.5832 561376.0490 -0.3194 -0.3788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5455000 WRITING COORDINATES TO RESTART FILE AT STEP 5455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5456000 -60.3319 -41.5086 95.2112 -41.5082 -227.412 -115.454 95.2114 -115.454 -82.2682 GPRESSURE: 5456000 -53.3717 -36.7998 178.636 -21.1554 -214.961 -141.176 37.1937 -109.261 -0.160312 PRESSAVG: 5456000 8.15896 20.0802 -12.2288 20.0802 -1.92131 -7.03009 -12.2289 -7.03008 -19.1462 GPRESSAVG: 5456000 8.3213 20.5484 -11.3919 19.7496 -2.18987 -6.82324 -12.3675 -6.8719 -19.0588 TIMING: 5456000 CPU: 14306.8, 0.00263355/step Wall: 14306.8, 0.00263355/step, 3.32412 hours remaining, 207.503906 MB of memory in use. ENERGY: 5456000 624.1258 1942.9035 1817.7156 108.9125 -212672.9935 17830.3362 0.0000 0.0000 34679.9916 -155669.0082 300.2274 -190348.9998 -155580.4023 299.4711 -123.3373 -89.4976 562239.6247 -4.3028 -4.3091 LDB: ============= START OF LOAD BALANCING ============== 14310.8 LDB: ============== END OF LOAD BALANCING =============== 14310.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14310.8 LDB: ============= START OF LOAD BALANCING ============== 14311.1 LDB: Largest compute 5785 load 0.027428 is 22.9% of average load 0.119702 LDB: Average compute 0.001368 is 1.1% of average load 0.119702 LDB: TIME 14311.1 LOAD: AVG 0.119702 MAX 0.174595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 14311.1 LOAD: AVG 0.119702 MAX 0.174595 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 14311.1 LOAD: AVG 0.119702 MAX 0.174595 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: ============== END OF LOAD BALANCING =============== 14311.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14311.1 PRESSURE: 5457000 49.1406 45.5128 44.0559 45.5129 -157.949 145.049 44.0562 145.048 -39.5545 GPRESSURE: 5457000 96.088 -75.6444 20.3777 32.0397 -107.449 118.064 -11.5117 154.702 -30.6233 PRESSAVG: 5457000 6.86526 24.2225 -14.1811 24.2225 -17.1757 -23.3827 -14.1812 -23.3827 10.8198 GPRESSAVG: 5457000 6.71185 24.1824 -14.397 24.2563 -17.0189 -23.7126 -14.1623 -23.1412 10.8 TIMING: 5457000 CPU: 14309.4, 0.00260088/step Wall: 14309.4, 0.00260088/step, 3.28217 hours remaining, 208.527344 MB of memory in use. ENERGY: 5457000 625.8461 1835.5125 1805.7027 115.7601 -213068.8356 18244.4112 0.0000 0.0000 34675.8470 -155765.7562 300.1915 -190441.6031 -155664.9089 298.9562 -49.4543 -13.9948 562730.4111 0.1698 0.1643 PRESSURE: 5458000 41.9037 221.378 16.7703 221.378 -81.2685 -86.3731 16.7704 -86.3718 -159.204 GPRESSURE: 5458000 70.9901 181.093 53.8428 227.553 -36.2655 -36.8272 -48.7582 -132.452 -119.141 PRESSAVG: 5458000 5.82355 -2.55888 25.2028 -2.55892 -35.1393 -11.4838 25.2028 -11.4838 25.375 GPRESSAVG: 5458000 6.0991 -3.00947 25.3146 -2.67358 -35.0571 -11.1758 25.5733 -11.0614 25.1725 TIMING: 5458000 CPU: 14312, 0.00259627/step Wall: 14312, 0.00259627/step, 3.27563 hours remaining, 208.882812 MB of memory in use. ENERGY: 5458000 656.0425 1893.7181 1824.3839 95.5871 -213300.1030 18284.3080 0.0000 0.0000 34496.4927 -156049.5707 298.6388 -190546.0634 -155954.4868 299.3915 -66.1895 -28.1389 561874.2256 -1.3136 -1.2618 PRESSURE: 5459000 -254.736 -116.092 12.6315 -116.093 -366.283 -50.567 12.6312 -50.5681 -124.532 GPRESSURE: 5459000 -192.519 10.8577 -109.797 -226.965 -359.172 -115.952 127.378 -39.0389 -93.4099 PRESSAVG: 5459000 51.0597 22.7669 10.4414 22.7669 -4.30082 -0.338629 10.4414 -0.338636 -27.5975 GPRESSAVG: 5459000 50.8375 23.2173 10.1931 22.7538 -4.16443 -0.407942 10.3664 -0.698107 -27.5112 TIMING: 5459000 CPU: 14314.6, 0.00259412/step Wall: 14314.6, 0.00259412/step, 3.27219 hours remaining, 208.882812 MB of memory in use. ENERGY: 5459000 638.5596 1878.7044 1839.6962 130.1901 -213173.9646 18058.9990 0.0000 0.0000 34406.0270 -156221.7883 297.8556 -190627.8153 -156129.9152 297.9986 -248.5171 -215.0334 563588.0541 6.3871 6.3873 PRESSURE: 5460000 10.5881 -17.5077 -27.2959 -17.5082 -35.5698 87.8866 -27.296 87.8871 15.5246 GPRESSURE: 5460000 2.5526 24.0304 7.92115 -4.47301 28.534 118.135 1.38328 48.3656 63.5082 PRESSAVG: 5460000 -11.6672 25.0202 -6.21897 25.0202 6.79733 -12.3208 -6.21897 -12.3208 29.9148 GPRESSAVG: 5460000 -11.5361 25.5163 -6.02745 25.0998 6.68891 -12.3556 -6.1857 -12.0124 29.9829 TIMING: 5460000 CPU: 14317.2, 0.00260165/step Wall: 14317.2, 0.00260165/step, 3.28097 hours remaining, 208.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5460000 637.9750 1869.0929 1820.3070 123.2729 -213350.2994 18365.1580 0.0000 0.0000 34544.6923 -155989.8014 299.0561 -190534.4937 -155890.6001 297.8582 -3.1524 31.5316 561614.8116 8.3483 8.3786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5460000 WRITING COORDINATES TO RESTART FILE AT STEP 5460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14321.2 LDB: ============== END OF LOAD BALANCING =============== 14321.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14321.3 LDB: ============= START OF LOAD BALANCING ============== 14321.5 LDB: Largest compute 5785 load 0.029503 is 24.7% of average load 0.119678 LDB: Average compute 0.001374 is 1.1% of average load 0.119678 LDB: TIME 14321.5 LOAD: AVG 0.119678 MAX 0.165431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 14321.5 LOAD: AVG 0.119678 MAX 0.165431 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: TIME 14321.5 LOAD: AVG 0.119678 MAX 0.165431 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: ============== END OF LOAD BALANCING =============== 14321.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14321.5 PRESSURE: 5461000 -43.8002 93.6479 -131.779 93.6472 87.5792 85.0096 -131.779 85.0086 -166.426 GPRESSURE: 5461000 16.3921 -10.7473 -88.9485 180.786 61.9405 103.783 -100.694 35.0716 -92.9123 PRESSAVG: 5461000 -11.6339 13.1751 31.2017 13.1752 -6.69577 -1.66308 31.2017 -1.66304 40.8728 GPRESSAVG: 5461000 -11.4396 13.038 31.2561 13.5755 -6.79171 -1.51153 31.3603 -1.38157 40.7536 TIMING: 5461000 CPU: 14319.8, 0.00262598/step Wall: 14319.8, 0.00262599/step, 3.31093 hours remaining, 206.992188 MB of memory in use. ENERGY: 5461000 615.4975 1851.3692 1818.4782 105.7725 -212857.7163 18167.1109 0.0000 0.0000 34294.9796 -156004.5084 296.8943 -190299.4880 -155915.6126 297.8929 -40.8823 -4.8599 561965.4234 7.5144 7.5074 PRESSURE: 5462000 -316.197 -27.3236 37.0697 -27.323 -11.2811 59.2973 37.0706 59.2974 -264.629 GPRESSURE: 5462000 -235.52 -53.0546 -37.8976 -6.67689 15.0665 139.954 114.537 24.4631 -267.032 PRESSAVG: 5462000 -41.1506 11.0772 3.99027 11.0772 23.5644 14.8895 3.99026 14.8895 25.1252 GPRESSAVG: 5462000 -41.3617 10.8112 4.07508 10.5997 23.6838 15.0624 4.07379 14.5201 24.9561 TIMING: 5462000 CPU: 14322.4, 0.00258673/step Wall: 14322.4, 0.00258673/step, 3.26071 hours remaining, 206.992188 MB of memory in use. ENERGY: 5462000 641.8166 1864.7426 1830.5838 99.2549 -212771.6268 17852.3431 0.0000 0.0000 34406.6678 -156076.2181 297.8612 -190482.8859 -155981.6041 297.9549 -197.3692 -162.4951 560798.8244 2.5130 2.4260 PRESSURE: 5463000 -217.848 83.6382 -93.0526 83.6393 -197.419 -5.1656 -93.0538 -5.1659 -39.1572 GPRESSURE: 5463000 -181.363 35.9962 -24.2275 39.335 -181.937 131.887 -86.2097 -104.57 1.6636 PRESSAVG: 5463000 0.100584 16.2512 -1.37053 16.2512 17.4406 -13.9824 -1.37055 -13.9824 -31.7754 GPRESSAVG: 5463000 0.105706 16.3984 -1.25795 16.3131 17.3924 -14.0834 -1.24609 -13.7682 -31.7947 TIMING: 5463000 CPU: 14325, 0.00258882/step Wall: 14325, 0.00258882/step, 3.26264 hours remaining, 206.992188 MB of memory in use. ENERGY: 5463000 681.4075 1881.8636 1859.0681 104.4589 -213101.8201 18144.4038 0.0000 0.0000 34661.5617 -155769.0565 300.0678 -190430.6182 -155675.6594 298.6155 -151.4748 -120.5457 563395.4991 -4.7447 -4.7655 PRESSURE: 5464000 2.00952 117.434 91.3749 117.434 81.489 -163.72 91.3748 -163.719 25.6554 GPRESSURE: 5464000 53.4247 119.414 28.4915 142.405 126.13 -135.281 178.629 -240.798 32.6515 PRESSAVG: 5464000 10.3204 3.7237 0.656841 3.72371 -5.91431 -11.5518 0.656797 -11.5518 -0.306183 GPRESSAVG: 5464000 10.2064 3.99167 0.566072 4.04915 -5.86469 -11.8782 0.578797 -11.82 -0.429893 TIMING: 5464000 CPU: 14327.6, 0.00259457/step Wall: 14327.6, 0.00259457/step, 3.26916 hours remaining, 206.992188 MB of memory in use. ENERGY: 5464000 621.5871 1931.0932 1814.7591 111.1007 -212898.7826 18244.6567 0.0000 0.0000 34388.0474 -155787.5384 297.7000 -190175.5858 -155694.3764 299.2584 36.3847 70.7355 561340.9487 1.3666 1.3039 LDB: ============= START OF LOAD BALANCING ============== 14331.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14331.6 LDB: =============== DONE WITH MIGRATION ================ 14331.6 LDB: ============= START OF LOAD BALANCING ============== 14331.9 LDB: Largest compute 5785 load 0.028131 is 23.5% of average load 0.119675 LDB: Average compute 0.001374 is 1.1% of average load 0.119675 LDB: TIME 14331.9 LOAD: AVG 0.119675 MAX 0.168103 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.527 MB LDB: TIME 14331.9 LOAD: AVG 0.119675 MAX 0.168103 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: TIME 14331.9 LOAD: AVG 0.119675 MAX 0.168103 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14331.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14331.9 PRESSURE: 5465000 126.077 -101.312 -84.1617 -101.311 -37.2854 51.8006 -84.1613 51.801 124.538 GPRESSURE: 5465000 197.068 -175.557 -61.7592 -23.6661 -0.599305 66.5757 -118.346 10.9607 102.505 PRESSAVG: 5465000 22.8066 3.48914 -23.2865 3.48915 -26.0456 -6.55766 -23.2865 -6.5577 20.7791 GPRESSAVG: 5465000 22.6879 3.62309 -23.3362 3.45616 -26.0925 -6.3264 -23.1045 -6.57697 20.8152 TIMING: 5465000 CPU: 14330.2, 0.00259856/step Wall: 14330.2, 0.00259856/step, 3.27346 hours remaining, 208.546875 MB of memory in use. ENERGY: 5465000 618.2586 1816.8458 1827.6187 107.0806 -212930.6475 18219.2236 0.0000 0.0000 34654.4197 -155687.2007 300.0060 -190341.6203 -155591.7496 299.7882 71.1099 99.6581 562414.7653 5.8467 5.8036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5465000 WRITING COORDINATES TO RESTART FILE AT STEP 5465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5466000 -108.53 152.009 2.94502 152.008 -49.2624 34.7033 2.94571 34.7024 -69.2405 GPRESSURE: 5466000 -74.6781 188.154 -42.0678 211 -38.0048 47.489 14.5282 1.33237 -18.9182 PRESSAVG: 5466000 -2.89227 -30.0501 -8.57135 -30.05 -21.8552 -30.8541 -8.57137 -30.8541 8.60631 GPRESSAVG: 5466000 -2.92465 -30.2777 -8.44879 -30.1311 -22.0908 -31.104 -8.92142 -30.8 8.80218 TIMING: 5466000 CPU: 14332.8, 0.00265371/step Wall: 14332.8, 0.00265371/step, 3.3422 hours remaining, 208.546875 MB of memory in use. ENERGY: 5466000 617.9927 1915.7690 1802.0262 107.9110 -213019.3908 18122.2739 0.0000 0.0000 34524.1085 -155929.3096 298.8779 -190453.4181 -155837.6109 298.4609 -75.6775 -43.8670 563776.3492 -5.3804 -5.4044 PRESSURE: 5467000 -368.937 15.0736 -78.9357 15.0743 -127.965 -2.733 -78.9355 -2.73183 -100.863 GPRESSURE: 5467000 -284.365 42.4694 -74.6036 39.4053 -114.274 8.57429 -60.1188 21.8623 -104.574 PRESSAVG: 5467000 11.2492 -23.517 -4.14276 -23.517 2.08581 4.90301 -4.14277 4.90306 -23.557 GPRESSAVG: 5467000 11.1059 -23.3615 -4.42293 -23.902 2.27413 5.51194 -4.06803 5.01222 -23.4004 TIMING: 5467000 CPU: 14335.4, 0.0025905/step Wall: 14335.4, 0.0025905/step, 3.26187 hours remaining, 208.546875 MB of memory in use. ENERGY: 5467000 657.6730 1846.3952 1820.9388 107.9369 -212556.5339 18011.3781 0.0000 0.0000 34311.8288 -155800.3831 297.0401 -190112.2119 -155700.7715 298.1549 -199.2548 -167.7379 563284.6503 -3.4073 -3.3401 PRESSURE: 5468000 -174.492 222.958 150.883 222.958 169.789 -85.7735 150.885 -85.7745 -142.879 GPRESSURE: 5468000 -168.389 193.003 199.959 281.418 220.996 -69.3127 86.4697 -146.27 -118.613 PRESSAVG: 5468000 15.4341 -4.77101 12.2499 -4.77101 -21.5991 -31.3202 12.25 -31.3202 10.0628 GPRESSAVG: 5468000 15.5409 -5.05404 12.0429 -4.44392 -21.6273 -31.2882 12.0592 -31.4951 9.92271 TIMING: 5468000 CPU: 14338, 0.00258365/step Wall: 14338, 0.00258365/step, 3.25253 hours remaining, 208.546875 MB of memory in use. ENERGY: 5468000 644.8048 1870.4839 1848.9033 114.4816 -213018.8847 18158.0083 0.0000 0.0000 34760.0489 -155622.1540 300.9204 -190382.2029 -155524.7629 298.9765 -49.1941 -22.0020 562043.2718 1.2993 1.2788 LDB: ============= START OF LOAD BALANCING ============== 14342.1 LDB: ============== END OF LOAD BALANCING =============== 14342.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14342.1 LDB: ============= START OF LOAD BALANCING ============== 14342.3 LDB: Largest compute 5785 load 0.027801 is 23.2% of average load 0.119708 LDB: Average compute 0.001366 is 1.1% of average load 0.119708 LDB: TIME 14342.3 LOAD: AVG 0.119708 MAX 0.170445 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.477 MB LDB: TIME 14342.3 LOAD: AVG 0.119708 MAX 0.170445 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: TIME 14342.3 LOAD: AVG 0.119708 MAX 0.170445 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14342.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14342.3 PRESSURE: 5469000 43.9864 160.532 -76.9636 160.531 -128.345 9.92856 -76.9639 9.92917 -129.126 GPRESSURE: 5469000 59.7469 191.701 -27.7434 151.311 -81.5303 6.99383 -1.86137 30.9881 -104.015 PRESSAVG: 5469000 -7.0957 15.1479 3.30005 15.1479 2.19665 -7.51758 3.30008 -7.51762 16.58 GPRESSAVG: 5469000 -6.91726 15.9579 3.78076 14.5763 2.29623 -7.49972 3.65025 -7.25129 16.0937 TIMING: 5469000 CPU: 14340.6, 0.00261118/step Wall: 14340.6, 0.00261118/step, 3.28647 hours remaining, 208.476562 MB of memory in use. ENERGY: 5469000 665.0546 1882.1339 1834.3268 106.9861 -212362.3100 17899.2464 0.0000 0.0000 34386.6831 -155587.8792 297.6882 -189974.5623 -155491.9144 299.4434 -71.1616 -41.9329 562192.4576 3.8936 3.8242 PRESSURE: 5470000 -174.212 -87.1654 81.6827 -87.1646 -85.5961 157.288 81.6819 157.288 -119.494 GPRESSURE: 5470000 -173.883 -16.0074 120.902 -105.521 -20.0329 187.356 130.248 178.522 -83.9618 PRESSAVG: 5470000 -5.05097 -19.3836 3.11577 -19.3836 -9.62278 -24.2753 3.11578 -24.2752 5.09923 GPRESSAVG: 5470000 -5.12352 -19.9328 3.42379 -18.5919 -9.83082 -24.4707 2.61412 -24.1658 5.51382 TIMING: 5470000 CPU: 14343.2, 0.00259394/step Wall: 14343.2, 0.00259394/step, 3.26404 hours remaining, 208.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5470000 631.0505 1906.3028 1816.0695 105.4535 -212638.7675 18130.3745 0.0000 0.0000 34557.7613 -155491.7554 299.1692 -190049.5167 -155401.1676 299.3093 -126.4341 -92.6258 563287.7893 -3.1915 -3.1468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5470000 WRITING COORDINATES TO RESTART FILE AT STEP 5470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5471000 -103.366 -21.7787 -36.8019 -21.7797 -55.4326 41.0696 -36.8007 41.07 -293.625 GPRESSURE: 5471000 -111.7 -57.4431 -56.0631 -21.2637 -24.7032 8.94078 -52.2184 116.87 -240.657 PRESSAVG: 5471000 -7.33069 20.0969 -4.74041 20.0969 2.4106 4.08385 -4.7404 4.08385 3.18166 GPRESSAVG: 5471000 -7.5856 20.1967 -5.54608 19.4635 2.6214 3.82359 -4.28482 4.19739 3.17896 TIMING: 5471000 CPU: 14345.9, 0.00262604/step Wall: 14345.9, 0.00262604/step, 3.3037 hours remaining, 208.679688 MB of memory in use. ENERGY: 5471000 663.2330 1902.4158 1811.1366 102.9960 -213025.6240 18066.8266 0.0000 0.0000 34391.3874 -156087.6285 297.7289 -190479.0159 -155993.1195 298.5989 -150.8080 -125.6869 564151.9321 -0.5795 -0.5951 PRESSURE: 5472000 79.0431 61.4078 -40.6112 61.4086 -215.478 196.412 -40.6117 196.411 -112.848 GPRESSURE: 5472000 97.7155 87.1259 -111.441 101.585 -189.285 132.702 -48.6749 203.716 -55.7548 PRESSAVG: 5472000 12.0917 48.6466 6.21391 48.6466 -12.9551 -15.5985 6.21391 -15.5985 -8.6277 GPRESSAVG: 5472000 12.2136 48.7628 6.87349 48.4919 -13.2186 -15.3214 5.92759 -16.0748 -8.37939 TIMING: 5472000 CPU: 14348.5, 0.00259624/step Wall: 14348.5, 0.00259624/step, 3.26549 hours remaining, 208.679688 MB of memory in use. ENERGY: 5472000 659.7040 1815.4896 1832.3090 98.4920 -213103.7950 18169.9702 0.0000 0.0000 34355.1196 -156172.7106 297.4149 -190527.8302 -156076.2578 297.6730 -83.0943 -49.1082 561847.4253 -3.1637 -3.1281 LDB: ============= START OF LOAD BALANCING ============== 14352.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14352.5 LDB: =============== DONE WITH MIGRATION ================ 14352.5 LDB: ============= START OF LOAD BALANCING ============== 14352.7 LDB: Largest compute 5786 load 0.027532 is 23.0% of average load 0.119650 LDB: Average compute 0.001365 is 1.1% of average load 0.119650 LDB: TIME 14352.7 LOAD: AVG 0.11965 MAX 0.17213 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 14352.7 LOAD: AVG 0.11965 MAX 0.17213 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: TIME 14352.7 LOAD: AVG 0.11965 MAX 0.17213 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14352.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14352.8 PRESSURE: 5473000 -224.112 -55.3477 78.2411 -55.3474 27.5884 -32.6199 78.2397 -32.6207 -67.1547 GPRESSURE: 5473000 -158.246 -85.4067 57.3366 -47.0297 66.4774 -74.2643 -14.4638 -21.3348 -75.7447 PRESSAVG: 5473000 36.8345 33.6739 4.42889 33.6739 -17.099 22.3374 4.4289 22.3373 4.58882 GPRESSAVG: 5473000 36.9956 33.2898 4.47601 33.8897 -17.0062 22.3463 4.5489 22.4613 4.42167 TIMING: 5473000 CPU: 14351.1, 0.00260659/step Wall: 14351.1, 0.00260659/step, 3.27778 hours remaining, 207.765625 MB of memory in use. ENERGY: 5473000 649.1685 1903.9737 1814.6724 109.0502 -213011.0640 18133.1661 0.0000 0.0000 34684.1214 -155716.9119 300.2631 -190401.0333 -155613.9170 298.6386 -87.8928 -55.8376 562721.5423 8.1081 8.1370 PRESSURE: 5474000 46.3675 -66.0805 2.16301 -66.081 -335.145 -10.8399 2.163 -10.8397 81.2181 GPRESSURE: 5474000 108.758 -76.9397 20.7387 -120.351 -303.335 7.45251 -55.2051 24.8503 83.3718 PRESSAVG: 5474000 21.1904 -14.5125 -7.70374 -14.5125 6.90694 24.825 -7.70372 24.825 -10.7384 GPRESSAVG: 5474000 21.2113 -14.1469 -7.70447 -14.6963 7.29093 25.2828 -7.60139 24.1652 -10.8505 TIMING: 5474000 CPU: 14353.6, 0.00259007/step Wall: 14353.6, 0.00259007/step, 3.25629 hours remaining, 207.910156 MB of memory in use. ENERGY: 5474000 633.7355 1862.2053 1854.2228 101.8248 -212528.3697 17861.8279 0.0000 0.0000 34527.8323 -155686.7211 298.9101 -190214.5534 -155587.4993 299.0921 -69.1866 -37.0684 561504.6414 5.7863 5.8839 PRESSURE: 5475000 -75.5934 -23.1919 -103.816 -23.1916 17.3521 61.9154 -103.815 61.9143 -86.9503 GPRESSURE: 5475000 -7.31086 -69.752 -190.909 -23.6177 21.2088 216.288 -23.5129 -24.3674 -62.0552 PRESSAVG: 5475000 -5.03708 -2.10786 0.764173 -2.10788 21.6655 -9.69635 0.764192 -9.69633 -0.789753 GPRESSAVG: 5475000 -5.23408 -2.04587 0.58831 -1.84957 21.8368 -10.1668 0.764867 -9.25652 -0.833274 TIMING: 5475000 CPU: 14356.2, 0.00259294/step Wall: 14356.2, 0.00259294/step, 3.25919 hours remaining, 207.910156 MB of memory in use. ENERGY: 5475000 611.3481 1912.5580 1840.7949 105.6780 -212709.1356 18009.3560 0.0000 0.0000 34612.3432 -155617.0575 299.6417 -190229.4007 -155523.2214 299.8414 -48.3972 -16.0524 561291.3437 5.2795 5.2565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5475000 WRITING COORDINATES TO RESTART FILE AT STEP 5475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5476000 -5.56216 111.965 2.2264 111.966 -121.641 -10.6957 2.22658 -10.6945 15.0688 GPRESSURE: 5476000 9.09256 114.916 19.7275 35.9324 -112.04 11.6897 -93.4085 44.4793 91.9355 PRESSAVG: 5476000 9.44251 13.3343 -44.3475 13.3343 -9.2531 -2.29662 -44.3476 -2.29663 18.4159 GPRESSAVG: 5476000 9.77474 13.0337 -44.5905 13.3114 -9.89443 -2.2435 -44.2914 -2.65742 18.5318 TIMING: 5476000 CPU: 14359.2, 0.00297309/step Wall: 14359.2, 0.00297309/step, 3.73618 hours remaining, 207.910156 MB of memory in use. ENERGY: 5476000 624.6991 1834.1091 1846.0967 113.5004 -212568.4202 17975.9691 0.0000 0.0000 34386.9941 -155787.0516 297.6909 -190174.0458 -155695.7606 299.4884 -37.3782 -3.6707 562181.0088 6.2018 6.1374 LDB: ============= START OF LOAD BALANCING ============== 14363.2 LDB: ============== END OF LOAD BALANCING =============== 14363.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14363.2 LDB: ============= START OF LOAD BALANCING ============== 14363.5 LDB: Largest compute 5785 load 0.027036 is 22.6% of average load 0.119641 LDB: Average compute 0.001359 is 1.1% of average load 0.119641 LDB: TIME 14363.5 LOAD: AVG 0.119641 MAX 0.170795 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.73 MB LDB: TIME 14363.5 LOAD: AVG 0.119641 MAX 0.170795 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: TIME 14363.5 LOAD: AVG 0.119641 MAX 0.170795 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: ============== END OF LOAD BALANCING =============== 14363.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14363.5 PRESSURE: 5477000 -44.583 -65.5001 97.8288 -65.4996 11.6656 -255.231 97.8279 -255.231 -192.327 GPRESSURE: 5477000 28.4601 -50.7862 66.017 -13.586 -14.5163 -311.502 167.054 -204.115 -140.665 PRESSAVG: 5477000 -18.6367 0.304858 -47.6827 0.304886 5.98427 -10.0351 -47.6827 -10.0351 13.5585 GPRESSAVG: 5477000 -18.9214 0.481599 -47.5568 0.346518 6.14507 -9.89415 -47.573 -9.66788 13.7667 TIMING: 5477000 CPU: 14361.8, 0.0026091/step Wall: 14361.8, 0.0026091/step, 3.27805 hours remaining, 207.503906 MB of memory in use. ENERGY: 5477000 642.8188 1867.0971 1834.4674 108.9514 -212784.1745 18153.5959 0.0000 0.0000 34612.4234 -155564.8205 299.6424 -190177.2439 -155469.3747 298.6370 -75.0814 -42.2405 563998.9825 0.3020 0.3301 PRESSURE: 5478000 94.4135 199.487 25.0682 199.486 -74.2947 37.4035 25.0675 37.404 19.3755 GPRESSURE: 5478000 112.871 190.698 83.6558 193.677 -82.6976 71.9696 85.4623 -6.62472 95.8682 PRESSAVG: 5478000 -32.1593 -8.09644 11.7169 -8.09644 6.19654 1.32203 11.7169 1.32204 22.596 GPRESSAVG: 5478000 -31.9345 -8.38897 11.9423 -8.18221 6.19696 1.19617 11.5119 1.10996 22.3192 TIMING: 5478000 CPU: 14364.4, 0.00259269/step Wall: 14364.4, 0.00259269/step, 3.25671 hours remaining, 207.707031 MB of memory in use. ENERGY: 5478000 629.4305 1902.6069 1848.1998 115.9560 -212958.7746 18204.2224 0.0000 0.0000 34640.9944 -155617.3648 299.8897 -190258.3591 -155523.4945 299.4693 13.1647 42.0140 561447.9658 -1.1222 -1.1394 PRESSURE: 5479000 -92.6759 94.2099 56.6098 94.2109 -82.0131 -43.3334 56.6092 -43.3331 -3.07171 GPRESSURE: 5479000 -44.8278 51.6324 102.455 65.1939 -29.5173 -11.8429 82.2356 -107.406 2.2671 PRESSAVG: 5479000 13.5998 16.8136 -4.54521 16.8136 -19.2679 -9.56704 -4.54521 -9.56707 14.0555 GPRESSAVG: 5479000 13.3762 17.1717 -4.26024 16.6846 -19.247 -9.45728 -4.59081 -9.30262 14.1698 TIMING: 5479000 CPU: 14367, 0.00258567/step Wall: 14367, 0.00258567/step, 3.24717 hours remaining, 207.707031 MB of memory in use. ENERGY: 5479000 627.7171 1869.4918 1829.6266 102.1045 -212671.3725 17937.4778 0.0000 0.0000 34381.4518 -155923.5029 297.6429 -190304.9547 -155831.1831 298.8927 -59.2536 -24.0260 561742.9649 2.7958 2.7663 PRESSURE: 5480000 -202.469 2.80614 90.1563 2.80725 -251.205 76.2634 90.1559 76.2634 -58.4681 GPRESSURE: 5480000 -254.354 37.3722 -17.2003 -27.1707 -150.822 25.7465 130.161 86.5649 -13.1084 PRESSAVG: 5480000 18.4041 -7.40531 22.4239 -7.40532 -24.769 25.9731 22.4238 25.9732 -7.06415 GPRESSAVG: 5480000 18.5685 -7.52314 22.3377 -7.38099 -24.7835 25.7981 22.396 25.8769 -7.19629 TIMING: 5480000 CPU: 14369.6, 0.00258871/step Wall: 14369.6, 0.00258871/step, 3.25027 hours remaining, 207.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5480000 656.7801 1945.8558 1833.5511 94.3237 -213082.7797 18017.8493 0.0000 0.0000 34789.0817 -155745.3381 301.1718 -190534.4198 -155652.1728 298.8901 -170.7140 -139.4281 561706.6686 -4.4763 -4.4704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5480000 WRITING COORDINATES TO RESTART FILE AT STEP 5480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14373.7 LDB: ============== END OF LOAD BALANCING =============== 14373.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14373.7 LDB: ============= START OF LOAD BALANCING ============== 14373.9 LDB: Largest compute 5785 load 0.026491 is 22.1% of average load 0.119665 LDB: Average compute 0.001359 is 1.1% of average load 0.119665 LDB: TIME 14373.9 LOAD: AVG 0.119665 MAX 0.173407 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.988 MB LDB: TIME 14373.9 LOAD: AVG 0.119665 MAX 0.173407 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: TIME 14373.9 LOAD: AVG 0.119665 MAX 0.173407 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: ============== END OF LOAD BALANCING =============== 14373.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14374 PRESSURE: 5481000 170.558 -171.17 -6.16802 -171.169 -34.1199 35.2258 -6.16745 35.2253 -62.1014 GPRESSURE: 5481000 233.015 -179.639 106.66 -124.263 -24.7737 48.1753 -34.3181 -34.1311 -36.1493 PRESSAVG: 5481000 17.5372 -18.8352 8.5536 -18.8352 -24.1878 -12.8531 8.55359 -12.8531 22.4095 GPRESSAVG: 5481000 17.4164 -18.6447 8.31194 -19.2945 -24.2738 -12.3898 8.7098 -12.9945 22.7161 TIMING: 5481000 CPU: 14372.3, 0.00266935/step Wall: 14372.3, 0.00266935/step, 3.35078 hours remaining, 207.812500 MB of memory in use. ENERGY: 5481000 663.7752 1875.5429 1853.1781 104.2234 -213111.4066 18197.3733 0.0000 0.0000 34319.1184 -156098.1954 297.1032 -190417.3137 -156006.6214 298.5872 24.7789 57.3639 561513.9867 5.2530 5.2862 PRESSURE: 5482000 170.293 -83.583 48.6467 -83.5837 -78.1972 100.339 48.6469 100.34 -215.16 GPRESSURE: 5482000 169.19 -1.46111 11.412 -136.514 -27.7494 -3.53852 -15.427 129.355 -166.944 PRESSAVG: 5482000 -12.2261 -1.989 20.057 -1.98899 25.1264 4.04915 20.057 4.04913 -20.9531 GPRESSAVG: 5482000 -12.3494 -2.07246 19.8754 -1.85756 25.0474 4.12613 19.8066 4.23063 -21.0058 TIMING: 5482000 CPU: 14374.9, 0.0025954/step Wall: 14374.9, 0.0025954/step, 3.25722 hours remaining, 208.011719 MB of memory in use. ENERGY: 5482000 666.9297 1812.2314 1851.6296 105.0886 -213040.5813 18220.0116 0.0000 0.0000 34472.5296 -155912.1608 298.4313 -190384.6904 -155816.6893 298.5364 -41.0214 -8.5012 563148.6686 -2.6842 -2.7693 PRESSURE: 5483000 -131.997 7.61327 -73.2772 7.61447 -275.561 -103.107 -73.2769 -103.108 -431.106 GPRESSURE: 5483000 -127.578 36.4208 -6.30383 -84.07 -224.828 -140.923 -71.1612 -141.988 -392.791 PRESSAVG: 5483000 -20.9651 19.312 14.0606 19.312 14.1052 9.91037 14.0606 9.91031 -1.02411 GPRESSAVG: 5483000 -20.6646 19.4132 13.8634 19.5501 14.121 9.92231 14.1682 9.73302 -1.26649 TIMING: 5483000 CPU: 14377.4, 0.00258992/step Wall: 14377.4, 0.00258992/step, 3.24963 hours remaining, 208.011719 MB of memory in use. ENERGY: 5483000 683.4767 1884.2349 1853.1103 116.9279 -212629.1032 17883.4463 0.0000 0.0000 34473.0416 -155734.8655 298.4358 -190207.9071 -155643.0281 299.1339 -279.5545 -248.3991 563202.9040 -2.6280 -2.6034 PRESSURE: 5484000 3.31866 -77.817 -201.259 -77.8168 115.713 43.9798 -201.261 43.9793 -48.7227 GPRESSURE: 5484000 34.3095 -91.9618 -196.279 -64.1377 172.599 13.117 -247.357 30.7548 -37.6939 PRESSAVG: 5484000 15.212 3.18176 -2.4739 3.18175 18.5575 8.70173 -2.47387 8.70178 -38.0293 GPRESSAVG: 5484000 14.8536 2.81257 -2.06804 3.30276 18.6551 8.57685 -2.91372 9.26886 -38.145 TIMING: 5484000 CPU: 14380, 0.00259226/step Wall: 14380, 0.00259226/step, 3.25185 hours remaining, 208.011719 MB of memory in use. ENERGY: 5484000 673.1556 1882.7185 1798.9544 104.4179 -212945.4335 18159.8507 0.0000 0.0000 34380.5305 -155945.8059 297.6349 -190326.3365 -155847.6708 298.8211 23.4365 56.4048 561039.8744 -1.4199 -1.5454 LDB: ============= START OF LOAD BALANCING ============== 14384.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14384.1 LDB: =============== DONE WITH MIGRATION ================ 14384.1 LDB: ============= START OF LOAD BALANCING ============== 14384.3 LDB: Largest compute 5785 load 0.026815 is 22.4% of average load 0.119755 LDB: Average compute 0.001358 is 1.1% of average load 0.119755 LDB: TIME 14384.3 LOAD: AVG 0.119755 MAX 0.172856 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.332 MB LDB: TIME 14384.3 LOAD: AVG 0.119755 MAX 0.172856 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: TIME 14384.3 LOAD: AVG 0.119755 MAX 0.172856 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14384.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14384.3 PRESSURE: 5485000 -174.064 103.008 56.1351 103.008 -51.2597 -98.2217 56.1345 -98.2238 108.954 GPRESSURE: 5485000 -85.1185 84.385 115.299 96.593 -42.6417 -126.478 64.2983 -143.304 112.177 PRESSAVG: 5485000 -23.628 -5.82747 -33.8214 -5.82748 30.4792 5.80892 -33.8214 5.80888 -9.07167 GPRESSAVG: 5485000 -23.6646 -5.03814 -34.2137 -6.12794 30.0951 6.05723 -33.5836 5.21167 -8.54819 TIMING: 5485000 CPU: 14382.6, 0.00260843/step Wall: 14382.6, 0.00260843/step, 3.2714 hours remaining, 207.503906 MB of memory in use. ENERGY: 5485000 636.4403 1855.3876 1855.1984 121.0022 -212958.6398 18160.9684 0.0000 0.0000 34439.0487 -155890.5943 298.1415 -190329.6430 -155794.7815 298.4882 -38.7899 -5.1943 561358.3786 -0.7402 -0.7059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5485000 WRITING COORDINATES TO RESTART FILE AT STEP 5485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5486000 -166.17 -64.2182 80.4777 -64.218 26.0603 138.522 80.4786 138.522 -20.116 GPRESSURE: 5486000 -100.579 -63.9759 135.828 14.8981 62.4674 160.322 30.1041 178.136 -30.9643 PRESSAVG: 5486000 13.5445 4.07578 -11.2299 4.0758 19.1202 -40.36 -11.2299 -40.3601 -28.1444 GPRESSAVG: 5486000 13.5856 3.2019 -10.8344 4.70157 19.2716 -40.7543 -11.2869 -40.519 -28.4053 TIMING: 5486000 CPU: 14385.3, 0.00265029/step Wall: 14385.3, 0.00265029/step, 3.32316 hours remaining, 207.503906 MB of memory in use. ENERGY: 5486000 640.5535 1927.3624 1806.3102 96.9187 -213423.5894 18215.4810 0.0000 0.0000 34478.6476 -156258.3161 298.4843 -190736.9637 -156155.0374 298.2947 -53.4084 -23.0253 560030.3815 1.5068 1.4840 PRESSURE: 5487000 -15.2718 -112.652 -70.9914 -112.651 -128.222 99.0063 -70.9918 99.0048 76.0781 GPRESSURE: 5487000 -76.3824 -110.222 -33.7926 -55.8568 -23.9228 160.284 -131.216 81.5001 114.905 PRESSAVG: 5487000 -11.5946 37.2111 -15.6403 37.2111 24.5303 2.94065 -15.6403 2.94068 -5.3089 GPRESSAVG: 5487000 -11.6641 37.9535 -16.1743 36.777 24.4685 3.04481 -15.4377 2.94153 -5.09867 TIMING: 5487000 CPU: 14387.9, 0.00259172/step Wall: 14387.9, 0.00259172/step, 3.24901 hours remaining, 207.503906 MB of memory in use. ENERGY: 5487000 609.0741 1877.6244 1826.1795 104.3587 -213542.3096 18333.9215 0.0000 0.0000 34452.8689 -156338.2825 298.2611 -190791.1514 -156246.7066 297.8560 -22.4719 4.8666 562217.6093 2.5423 2.5686 PRESSURE: 5488000 95.7899 -37.6328 -14.2208 -37.6328 25.8634 -65.1588 -14.2204 -65.1577 -118.302 GPRESSURE: 5488000 116.671 -11.12 -83.6674 -43.0017 59.0484 -94.349 57.9829 -22.6873 -91.0482 PRESSAVG: 5488000 -15.2787 13.1052 -35.8465 13.1052 25.4044 10.4715 -35.8465 10.4715 18.0425 GPRESSAVG: 5488000 -15.3665 12.8961 -35.5304 12.9976 25.4775 10.3684 -36.1799 10.7015 18.0473 TIMING: 5488000 CPU: 14390.5, 0.00258594/step Wall: 14390.5, 0.00258594/step, 3.24104 hours remaining, 207.503906 MB of memory in use. ENERGY: 5488000 657.9672 1870.2040 1801.9391 108.0941 -213027.8857 18204.4586 0.0000 0.0000 34307.2913 -156077.9313 297.0009 -190385.2226 -155987.2684 297.8603 1.1172 28.2239 561354.6846 9.3894 9.3861 LDB: ============= START OF LOAD BALANCING ============== 14394.5 LDB: ============== END OF LOAD BALANCING =============== 14394.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14394.5 LDB: ============= START OF LOAD BALANCING ============== 14394.8 LDB: Largest compute 5785 load 0.026887 is 22.5% of average load 0.119587 LDB: Average compute 0.001357 is 1.1% of average load 0.119587 LDB: TIME 14394.8 LOAD: AVG 0.119587 MAX 0.17295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.59 MB LDB: TIME 14394.8 LOAD: AVG 0.119587 MAX 0.17295 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: TIME 14394.8 LOAD: AVG 0.119587 MAX 0.17295 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14394.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14394.8 PRESSURE: 5489000 -259.734 -111.927 -6.85873 -111.928 65.8437 -38.2361 -6.86022 -38.2376 -149.376 GPRESSURE: 5489000 -215.111 -88.7529 -39.9507 -59.713 153.457 -171.21 -23.1612 -17.6997 -197.206 PRESSAVG: 5489000 2.58501 -2.08384 -12.9109 -2.08387 6.65235 15.5667 -12.9109 15.5667 8.89769 GPRESSAVG: 5489000 2.81539 -2.4026 -13.0049 -1.70021 6.35588 15.4416 -12.7489 15.392 8.75476 TIMING: 5489000 CPU: 14393.1, 0.00260294/step Wall: 14393.1, 0.00260294/step, 3.26163 hours remaining, 208.527344 MB of memory in use. ENERGY: 5489000 614.1961 1878.8737 1840.0625 103.6103 -213121.7403 18114.4370 0.0000 0.0000 34621.7181 -155948.8426 299.7229 -190570.5607 -155856.9379 298.5673 -114.4220 -86.2864 560971.0756 6.0450 5.9753 PRESSURE: 5490000 -193.401 31.8093 -183.621 31.8087 8.02964 8.0437 -183.622 8.0449 68.8578 GPRESSURE: 5490000 -170.486 130.709 -168.843 69.9044 26.8032 77.7247 -167.96 -3.75759 132.646 PRESSAVG: 5490000 0.0183291 2.95437 19.6168 2.95433 -9.23794 22.9452 19.6168 22.9452 40.4348 GPRESSAVG: 5490000 -0.445894 3.0698 19.6719 3.29712 -9.13369 23.0674 19.5118 23.1957 40.8595 TIMING: 5490000 CPU: 14395.7, 0.00258649/step Wall: 14395.7, 0.00258649/step, 3.24029 hours remaining, 208.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5490000 673.1228 1895.5673 1806.3509 109.3754 -212665.4258 18043.2341 0.0000 0.0000 34772.2242 -155365.5510 301.0258 -190137.7752 -155264.0685 299.9302 -38.8380 -3.6789 560667.6070 10.4051 10.4266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5490000 WRITING COORDINATES TO RESTART FILE AT STEP 5490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5491000 -313.687 37.1005 -48.3314 37.1011 -174.135 99.5931 -48.3313 99.5936 -44.5807 GPRESSURE: 5491000 -249.484 105.086 -48.2481 59.3916 -115.605 153.128 26.4305 91.7178 -75.9416 PRESSAVG: 5491000 -5.55314 -4.25447 15.4232 -4.25449 15.3871 11.5849 15.4231 11.5848 -1.11797 GPRESSAVG: 5491000 -5.31531 -4.53862 15.259 -3.88483 15.1851 11.5697 15.4368 11.1516 -1.06803 TIMING: 5491000 CPU: 14398.3, 0.00261048/step Wall: 14398.3, 0.00261048/step, 3.26962 hours remaining, 208.730469 MB of memory in use. ENERGY: 5491000 651.1418 1877.2093 1828.6092 108.5086 -212930.0895 17937.1002 0.0000 0.0000 34659.4827 -155868.0377 300.0498 -190527.5204 -155769.9715 300.0913 -177.4675 -147.0103 563010.8492 2.9053 2.9339 PRESSURE: 5492000 99.7186 49.423 199.652 49.4228 -162.211 91.7449 199.653 91.7445 275.186 GPRESSURE: 5492000 165.962 3.34545 293.567 98.9333 -97.6688 136.183 114.19 106.316 239.869 PRESSAVG: 5492000 -6.98634 10.0434 10.7588 10.0434 -1.73953 -5.56439 10.7588 -5.56437 29.4857 GPRESSAVG: 5492000 -6.64129 10.4233 10.7055 9.36773 -1.96174 -5.6032 11.1535 -5.2764 29.5174 TIMING: 5492000 CPU: 14400.9, 0.00258724/step Wall: 14400.9, 0.00258724/step, 3.2398 hours remaining, 208.730469 MB of memory in use. ENERGY: 5492000 662.7600 1879.6604 1811.9338 108.2560 -213146.7648 18387.6476 0.0000 0.0000 34588.9712 -155707.5359 299.4394 -190296.5071 -155612.1134 299.0716 70.8977 102.7207 562411.6007 6.9200 6.9714 LDB: ============= START OF LOAD BALANCING ============== 14404.9 LDB: ============== END OF LOAD BALANCING =============== 14404.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14404.9 LDB: ============= START OF LOAD BALANCING ============== 14405.1 LDB: Largest compute 5785 load 0.027063 is 22.6% of average load 0.119611 LDB: Average compute 0.001357 is 1.1% of average load 0.119611 LDB: TIME 14405.1 LOAD: AVG 0.119611 MAX 0.172378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.016 MB LDB: TIME 14405.1 LOAD: AVG 0.119611 MAX 0.172378 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 14405.1 LOAD: AVG 0.119611 MAX 0.172378 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: ============== END OF LOAD BALANCING =============== 14405.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14405.2 PRESSURE: 5493000 -20.1749 107.011 -39.9904 107.01 -69.7561 -66.5773 -39.9905 -66.5776 104.826 GPRESSURE: 5493000 30.3043 158.902 -59.5021 26.8848 -72.6319 -122.867 -26.2679 -0.880632 156.468 PRESSAVG: 5493000 23.7362 2.35509 41.7031 2.35509 6.69471 3.90972 41.7031 3.90976 -3.93057 GPRESSAVG: 5493000 23.6799 2.54589 41.7838 2.07011 6.78117 3.73223 41.6289 3.99449 -3.9522 TIMING: 5493000 CPU: 14403.5, 0.00260287/step Wall: 14403.5, 0.00260287/step, 3.25865 hours remaining, 209.328125 MB of memory in use. ENERGY: 5493000 650.6345 1886.4409 1839.1748 101.8894 -213582.1598 18428.9440 0.0000 0.0000 34652.9239 -156022.1523 299.9930 -190675.0762 -155933.7626 299.2990 4.9648 38.0468 562500.0077 8.8334 8.8363 PRESSURE: 5494000 141.604 15.6803 92.3826 15.6797 -220.184 5.13525 92.3839 5.13567 88.7027 GPRESSURE: 5494000 188.966 -9.16744 92.0127 26.213 -195.6 -9.05375 57.6712 -11.3473 115.532 PRESSAVG: 5494000 0.358536 35.4464 6.32603 35.4463 -10.6785 3.81236 6.32601 3.81244 16.2797 GPRESSAVG: 5494000 -0.0586376 35.3023 6.18426 35.4926 -10.5031 4.23745 6.45614 3.52871 16.6724 TIMING: 5494000 CPU: 14406, 0.00258628/step Wall: 14406, 0.00258628/step, 3.23717 hours remaining, 209.328125 MB of memory in use. ENERGY: 5494000 638.2493 1862.0627 1842.5890 112.7154 -213220.5040 18238.5058 0.0000 0.0000 34631.6138 -155894.7680 299.8085 -190526.3818 -155797.5476 298.3538 3.3741 36.2993 561719.4287 1.9866 2.0369 PRESSURE: 5495000 237.802 7.53611 -65.2063 7.53604 143.137 22.2924 -65.2066 22.292 24.6058 GPRESSURE: 5495000 289.168 1.48429 14.6358 62.7381 194.3 -35.4526 -72.9553 61.3359 25.3155 PRESSAVG: 5495000 -42.259 6.26615 31.8822 6.26618 20.0762 19.5339 31.8821 19.534 26.8084 GPRESSAVG: 5495000 -41.901 6.17075 32.3476 6.34147 19.715 19.2247 31.7514 19.4912 26.8305 TIMING: 5495000 CPU: 14408.6, 0.00258369/step Wall: 14408.6, 0.00258369/step, 3.2332 hours remaining, 209.328125 MB of memory in use. ENERGY: 5495000 607.6677 1905.9379 1836.8136 118.0726 -213249.6178 18315.8267 0.0000 0.0000 34689.8121 -155775.4872 300.3124 -190465.2993 -155676.5905 298.7719 135.1816 169.5943 560402.8151 1.5419 1.5482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5495000 WRITING COORDINATES TO RESTART FILE AT STEP 5495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5496000 106.783 92.9022 50.5027 92.9018 16.9069 4.0017 50.5035 4.00216 -42.3202 GPRESSURE: 5496000 130.847 50.3021 13.7172 135.516 64.91 28.4502 73.9355 -13.649 -12.862 PRESSAVG: 5496000 25.9393 -3.72951 9.68712 -3.72953 -15.8111 -15.6127 9.68714 -15.6126 14.2819 GPRESSAVG: 5496000 25.6242 -3.59708 9.28728 -3.19249 -15.5503 -15.2733 9.78173 -15.8707 14.0524 TIMING: 5496000 CPU: 14411.3, 0.00265822/step Wall: 14411.3, 0.00265822/step, 3.32573 hours remaining, 209.390625 MB of memory in use. ENERGY: 5496000 623.2888 1973.6723 1821.9056 111.7540 -212684.2832 18095.7577 0.0000 0.0000 34488.5839 -155569.3209 298.5703 -190057.9048 -155474.6965 298.8856 27.1232 60.9651 561937.4213 8.1367 8.0421 LDB: ============= START OF LOAD BALANCING ============== 14415.3 LDB: ============== END OF LOAD BALANCING =============== 14415.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14415.3 LDB: ============= START OF LOAD BALANCING ============== 14415.6 LDB: Largest compute 5785 load 0.026494 is 22.1% of average load 0.119764 LDB: Average compute 0.001356 is 1.1% of average load 0.119764 LDB: TIME 14415.6 LOAD: AVG 0.119764 MAX 0.172441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.629 MB LDB: TIME 14415.6 LOAD: AVG 0.119764 MAX 0.172441 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: TIME 14415.6 LOAD: AVG 0.119764 MAX 0.172441 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14415.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14415.6 PRESSURE: 5497000 -392.634 49.4607 39.7308 49.4613 -285.956 -72.4982 39.7298 -72.4985 8.96739 GPRESSURE: 5497000 -359.026 72.2452 -8.26927 104.863 -245.783 -79.1046 77.5665 -89.2666 25.7093 PRESSAVG: 5497000 10.1721 33.4418 7.78408 33.4418 -1.03144 -5.98262 7.78412 -5.98261 -12.3716 GPRESSAVG: 5497000 9.99423 33.6098 7.76207 33.1427 -1.02461 -6.31322 8.04804 -6.16647 -12.119 TIMING: 5497000 CPU: 14413.9, 0.00260073/step Wall: 14413.9, 0.00260073/step, 3.25308 hours remaining, 209.687500 MB of memory in use. ENERGY: 5497000 639.0800 1918.3979 1838.0006 98.8554 -212205.8658 17729.7858 0.0000 0.0000 34428.6571 -155553.0890 298.0515 -189981.7461 -155463.0449 299.1458 -223.2075 -193.0331 561718.0363 -1.0770 -1.0498 PRESSURE: 5498000 116.386 -42.9314 1.85123 -42.932 83.3073 40.0214 1.85157 40.0232 102.596 GPRESSURE: 5498000 172.682 -119.946 -34.7523 -9.14027 77.6611 82.0386 -56.5245 5.60871 146.934 PRESSAVG: 5498000 -21.401 22.5035 25.2874 22.5035 15.1101 1.81371 25.2874 1.81371 4.11012 GPRESSAVG: 5498000 -21.3671 22.446 25.824 22.3399 15.4797 1.55911 24.5583 1.80923 3.87419 TIMING: 5498000 CPU: 14416.5, 0.00258689/step Wall: 14416.5, 0.00258689/step, 3.23505 hours remaining, 209.687500 MB of memory in use. ENERGY: 5498000 615.3697 1870.3217 1816.1713 106.6226 -213058.4076 18348.7073 0.0000 0.0000 34280.9422 -156020.2727 296.7728 -190301.2149 -155927.9911 298.9939 100.7633 132.4256 562096.1117 -0.7269 -0.6711 PRESSURE: 5499000 173.02 38.7696 -52.5739 38.77 -154.982 -16.1413 -52.5737 -16.14 -92.9762 GPRESSURE: 5499000 167.794 39.5691 20.2485 113.909 -110.152 -26.6607 -134.714 38.3761 -28.0398 PRESSAVG: 5499000 12.8035 8.80584 2.05826 8.80583 -23.4635 3.31 2.05824 3.30999 2.47322 GPRESSAVG: 5499000 12.85 9.03844 1.87528 8.66834 -23.5456 3.13184 2.01752 3.31944 2.55608 TIMING: 5499000 CPU: 14419.1, 0.00257948/step Wall: 14419.1, 0.00257948/step, 3.22506 hours remaining, 209.687500 MB of memory in use. ENERGY: 5499000 643.1329 1865.4925 1822.6680 112.0505 -212965.4866 18208.9505 0.0000 0.0000 34281.4012 -156031.7910 296.7767 -190313.1922 -155937.3847 298.2787 -24.9794 9.8675 562417.8433 -2.7289 -2.7132 PRESSURE: 5500000 -37.0726 121.721 81.1346 121.721 306 -141.82 81.1357 -141.82 157.608 GPRESSURE: 5500000 9.7853 68.5545 44.424 102.821 319.999 -93.7335 162.746 -151.755 191.734 PRESSAVG: 5500000 15.0388 5.70983 -14.4836 5.70983 -5.80961 -7.51354 -14.4836 -7.51353 3.92399 GPRESSAVG: 5500000 14.9611 5.80577 -14.9017 5.22225 -5.89901 -7.02263 -13.8856 -7.69351 4.0164 TIMING: 5500000 CPU: 14421.6, 0.00258569/step Wall: 14421.6, 0.00258569/step, 3.23212 hours remaining, 209.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5500000 626.5340 1841.2245 1841.8890 101.4947 -213690.0830 18463.8355 0.0000 0.0000 34497.0434 -156318.0618 298.6436 -190815.1053 -156228.8247 297.7210 142.1786 173.8395 561236.7601 4.3844 4.3595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5500000 WRITING COORDINATES TO RESTART FILE AT STEP 5500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14425.7 LDB: ============== END OF LOAD BALANCING =============== 14425.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14425.7 LDB: ============= START OF LOAD BALANCING ============== 14425.9 LDB: Largest compute 5785 load 0.027709 is 23.2% of average load 0.119663 LDB: Average compute 0.001354 is 1.1% of average load 0.119663 LDB: TIME 14426 LOAD: AVG 0.119663 MAX 0.170592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 14426 LOAD: AVG 0.119663 MAX 0.170592 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: TIME 14426 LOAD: AVG 0.119663 MAX 0.170592 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14426 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14426 PRESSURE: 5501000 -122.53 -93.3094 53.9614 -93.3089 55.8125 5.3239 53.9614 5.32547 1.05591 GPRESSURE: 5501000 -114.211 -106.731 76.0815 -106.657 118.957 -62.3931 51.6082 54.1514 24.6926 PRESSAVG: 5501000 -18.8847 10.3408 -22.2619 10.3408 -2.97087 0.0800628 -22.2619 0.0800699 16.7535 GPRESSAVG: 5501000 -18.8727 10.1478 -22.166 10.66 -3.02892 -0.382656 -22.5063 0.690501 16.6979 TIMING: 5501000 CPU: 14424.3, 0.00261638/step Wall: 14424.3, 0.00261638/step, 3.26975 hours remaining, 208.347656 MB of memory in use. ENERGY: 5501000 658.6455 1865.0194 1832.5301 96.7147 -213070.2032 18065.1026 0.0000 0.0000 34303.0261 -156249.1649 296.9639 -190552.1910 -156156.8134 297.7828 -21.8872 9.8128 560703.7552 -1.7007 -1.7346 PRESSURE: 5502000 -175.671 114.364 63.5113 114.363 -100.688 -56.7634 63.5108 -56.764 -65.7975 GPRESSURE: 5502000 -80.4208 36.8999 122.766 87.6743 -64.0465 -40.548 66.2336 -132.409 -103.852 PRESSAVG: 5502000 1.04235 0.484149 32.7532 0.484086 -2.3567 10.6131 32.7532 10.6131 -9.89198 GPRESSAVG: 5502000 1.06288 0.559975 33.0323 0.476461 -2.34785 10.5488 32.9477 10.8137 -10.0707 TIMING: 5502000 CPU: 14426.9, 0.00259036/step Wall: 14426.9, 0.00259036/step, 3.23651 hours remaining, 208.347656 MB of memory in use. ENERGY: 5502000 642.1832 1881.6875 1824.0175 109.7013 -212437.1586 17869.2195 0.0000 0.0000 34346.9401 -155763.4095 297.3441 -190110.3496 -155671.5613 298.4713 -114.0524 -82.7731 563704.3474 -3.7354 -3.7852 PRESSURE: 5503000 -289.86 132.645 35.0957 132.644 -260.238 -3.58403 35.0951 -3.58571 -65.1528 GPRESSURE: 5503000 -304.423 94.0867 56.7482 175.292 -207.57 -6.33278 68.0939 -59.7795 -11.4877 PRESSAVG: 5503000 -7.48924 1.7645 -15.2209 1.76452 52.262 21.7347 -15.2209 21.7347 -46.1289 GPRESSAVG: 5503000 -7.82977 1.63647 -14.9963 1.89363 52.1664 21.6818 -15.2114 21.7862 -45.9506 TIMING: 5503000 CPU: 14429.4, 0.00259096/step Wall: 14429.4, 0.00259096/step, 3.23654 hours remaining, 208.347656 MB of memory in use. ENERGY: 5503000 606.2137 1907.3022 1832.5319 107.8886 -212550.5359 17638.4534 0.0000 0.0000 34606.7934 -155851.3527 299.5937 -190458.1461 -155754.6737 299.3529 -205.0836 -174.4935 561781.3343 -0.4521 -0.5380 PRESSURE: 5504000 30.064 -12.9444 91.7802 -12.9453 -75.2311 74.0807 91.7802 74.0807 -170.027 GPRESSURE: 5504000 74.1313 -23.3492 39.3969 14.0269 -1.13813 31.8315 91.748 194.349 -189.326 PRESSAVG: 5504000 1.97263 -8.31344 7.06109 -8.31342 12.8565 13.5689 7.06108 13.5689 -10.3578 GPRESSAVG: 5504000 2.08274 -8.1954 7.13458 -8.73564 12.9787 14.0655 6.86829 13.0247 -10.5229 TIMING: 5504000 CPU: 14432, 0.00259018/step Wall: 14432, 0.00259018/step, 3.23484 hours remaining, 208.347656 MB of memory in use. ENERGY: 5504000 686.3464 1939.9988 1820.0861 113.1184 -212956.5522 18140.1857 0.0000 0.0000 34520.9679 -155735.8488 298.8507 -190256.8167 -155635.7069 299.1986 -71.7312 -38.7777 562779.3155 1.4904 1.5128 LDB: ============= START OF LOAD BALANCING ============== 14436.1 LDB: ============== END OF LOAD BALANCING =============== 14436.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14436.1 LDB: ============= START OF LOAD BALANCING ============== 14436.3 LDB: Largest compute 5785 load 0.028521 is 23.8% of average load 0.119742 LDB: Average compute 0.001356 is 1.1% of average load 0.119742 LDB: TIME 14436.3 LOAD: AVG 0.119742 MAX 0.169907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 14436.3 LOAD: AVG 0.119742 MAX 0.169907 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 14436.3 LOAD: AVG 0.119742 MAX 0.169907 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14436.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14436.3 PRESSURE: 5505000 127.969 43.773 125.479 43.7737 256.774 232.252 125.479 232.254 44.2334 GPRESSURE: 5505000 129.379 21.5942 153.516 16.0324 303.139 184.41 114.937 172.062 87.9469 PRESSAVG: 5505000 13.5784 -15.3114 -5.81939 -15.3114 4.92443 8.23871 -5.81941 8.23869 -8.21638 GPRESSAVG: 5505000 13.5254 -15.75 -6.13624 -14.7328 4.8821 8.52863 -5.82814 8.19711 -8.03852 TIMING: 5505000 CPU: 14434.6, 0.0026112/step Wall: 14434.6, 0.0026112/step, 3.26038 hours remaining, 208.859375 MB of memory in use. ENERGY: 5505000 608.8828 1913.9996 1851.6598 109.5182 -213165.5491 18396.0514 0.0000 0.0000 34570.6164 -155714.8209 299.2805 -190285.4373 -155625.2071 298.8591 142.9920 173.4883 560824.7193 3.4288 3.4563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5505000 WRITING COORDINATES TO RESTART FILE AT STEP 5505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5506000 130.044 92.2972 28.2973 92.2981 206.965 -209.875 28.2969 -209.875 27.3599 GPRESSURE: 5506000 162.941 73.1511 -66.3912 92.8721 231.94 -190.597 97.4464 -204.422 73.7254 PRESSAVG: 5506000 -5.80064 -21.7578 23.7507 -21.7578 0.301066 10.0177 23.7507 10.0177 -5.73942 GPRESSAVG: 5506000 -5.61141 -21.4339 23.7178 -22.448 0.269358 9.47477 23.7001 10.0274 -5.85659 TIMING: 5506000 CPU: 14437.4, 0.00276167/step Wall: 14437.4, 0.00276167/step, 3.44748 hours remaining, 209.062500 MB of memory in use. ENERGY: 5506000 644.8421 1899.0625 1863.5633 99.4754 -212914.8994 18264.0576 0.0000 0.0000 34603.4449 -155540.4536 299.5647 -190143.8985 -155442.4030 299.9832 121.4562 156.2019 562022.0626 -3.7463 -3.7329 PRESSURE: 5507000 -235.75 -247.187 -35.5936 -247.186 -4.14958 -36.9077 -35.5932 -36.9076 -160.633 GPRESSURE: 5507000 -236.112 -306.233 -13.3428 -81.3148 78.5724 -53.9946 -85.3436 -73.9527 -142.744 PRESSAVG: 5507000 -18.3814 -14.463 14.8179 -14.463 20.1735 34.8755 14.8179 34.8755 21.6356 GPRESSAVG: 5507000 -18.324 -14.4933 14.5775 -13.9424 20.1519 34.956 15.0823 34.9775 21.7307 TIMING: 5507000 CPU: 14440, 0.00259343/step Wall: 14440, 0.00259343/step, 3.23675 hours remaining, 209.062500 MB of memory in use. ENERGY: 5507000 690.8892 1869.1079 1814.5581 116.8317 -212506.6186 18077.2961 0.0000 0.0000 34509.3184 -155428.6172 298.7498 -189937.9357 -155330.8650 299.5706 -133.5107 -100.0945 563105.5665 7.8093 7.8529 PRESSURE: 5508000 2.04245 -285.563 -0.795244 -285.563 54.2749 -75.5777 -0.79613 -75.5779 -312.858 GPRESSURE: 5508000 0.444855 -286.082 -58.7212 -285.649 59.9462 -45.3231 97.6621 -98 -224.556 PRESSAVG: 5508000 3.3007 9.42853 51.322 9.42853 -18.2593 -8.60595 51.322 -8.60595 -1.30364 GPRESSAVG: 5508000 3.12686 9.55995 51.3747 8.99573 -18.1951 -8.46649 51.3045 -8.29942 -1.09806 TIMING: 5508000 CPU: 14442.6, 0.00258766/step Wall: 14442.6, 0.00258766/step, 3.22882 hours remaining, 209.062500 MB of memory in use. ENERGY: 5508000 655.8003 1884.5504 1814.9438 102.5230 -212939.6262 18128.8910 0.0000 0.0000 34748.4333 -155604.4844 300.8199 -190352.9177 -155505.9023 299.3343 -85.5137 -54.7218 562242.5958 -5.4208 -5.3888 LDB: ============= START OF LOAD BALANCING ============== 14446.6 LDB: ============== END OF LOAD BALANCING =============== 14446.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14446.6 LDB: ============= START OF LOAD BALANCING ============== 14446.9 LDB: Largest compute 5785 load 0.026647 is 22.3% of average load 0.119756 LDB: Average compute 0.001352 is 1.1% of average load 0.119756 LDB: TIME 14446.9 LOAD: AVG 0.119756 MAX 0.168562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.121 MB LDB: TIME 14446.9 LOAD: AVG 0.119756 MAX 0.168562 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.121 MB LDB: TIME 14446.9 LOAD: AVG 0.119756 MAX 0.168562 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.121 MB LDB: ============== END OF LOAD BALANCING =============== 14446.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14446.9 PRESSURE: 5509000 -99.0742 -38.1672 42.2372 -38.168 162.672 148.766 42.237 148.767 79.8079 GPRESSURE: 5509000 -56.4536 -29.7103 19.7291 -69.9877 273.554 177.117 52.0226 127.428 25.3481 PRESSAVG: 5509000 -51.5693 8.26802 -18.6053 8.26803 79.6866 -19.3074 -18.6053 -19.3074 -21.977 GPRESSAVG: 5509000 -51.3322 7.94907 -18.8687 8.64051 79.7847 -19.3565 -18.4516 -19.5959 -22.5044 TIMING: 5509000 CPU: 14445.2, 0.00259763/step Wall: 14445.2, 0.00259763/step, 3.24054 hours remaining, 208.589844 MB of memory in use. ENERGY: 5509000 625.9038 1882.4921 1836.3682 110.2377 -212890.5190 18197.4836 0.0000 0.0000 34771.9370 -155466.0965 301.0233 -190238.0336 -155367.8101 299.4632 47.8018 80.8162 562215.8080 2.0468 1.9827 PRESSURE: 5510000 -53.6821 -28.142 65.0296 -28.1419 202.306 -3.71791 65.0295 -3.71768 -66.6083 GPRESSURE: 5510000 -3.02409 -92.9722 103.927 -7.41826 203.841 -15.3979 -1.46093 14.6069 -15.8095 PRESSAVG: 5510000 -0.261111 -18.439 25.5246 -18.439 -4.15104 -6.5187 25.5246 -6.51872 15.2793 GPRESSAVG: 5510000 -0.49902 -18.369 25.041 -18.5929 -4.16001 -6.3645 25.3687 -6.79695 15.5199 TIMING: 5510000 CPU: 14447.8, 0.00259449/step Wall: 14447.8, 0.00259449/step, 3.2359 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5510000 633.2508 1910.9637 1843.5677 116.3260 -213005.3152 18146.8394 0.0000 0.0000 34688.2670 -155666.1006 300.2990 -190354.3676 -155575.1777 299.5581 27.3386 61.6693 559656.2761 3.6224 3.6203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5510000 WRITING COORDINATES TO RESTART FILE AT STEP 5510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5511000 167.949 -2.64006 159.258 -2.6407 -100.614 126.704 159.258 126.704 -63.0001 GPRESSURE: 5511000 173.592 -22.5192 121.562 -77.4474 -60.9601 101.424 202.133 156.122 -21.4749 PRESSAVG: 5511000 -8.78451 26.5538 16.1764 26.5538 37.274 -16.9468 16.1764 -16.9468 -22.9335 GPRESSAVG: 5511000 -8.8765 26.4704 16.6776 26.2836 37.1482 -17.3751 16.0596 -16.5078 -22.8309 TIMING: 5511000 CPU: 14450.5, 0.00273269/step Wall: 14450.5, 0.00273269/step, 3.40752 hours remaining, 208.589844 MB of memory in use. ENERGY: 5511000 641.6616 1880.6930 1832.3567 113.9983 -212705.3779 18093.9429 0.0000 0.0000 34629.9532 -155512.7722 299.7942 -190142.7254 -155414.3038 299.5296 1.4451 30.3858 562416.6361 1.8520 1.8136 PRESSURE: 5512000 16.6425 44.5081 11.3706 44.5075 -106.111 159.87 11.3693 159.871 -11.2225 GPRESSURE: 5512000 -24.7255 91.6167 -41.1733 23.5567 -67.6002 183.398 -22.6362 147.991 91.8346 PRESSAVG: 5512000 13.3714 -16.217 2.63886 -16.217 22.6643 6.15031 2.63884 6.15029 -30.5585 GPRESSAVG: 5512000 13.6546 -16.0361 2.45925 -16.28 22.5392 6.47512 2.99607 6.22561 -30.5938 TIMING: 5512000 CPU: 14453.1, 0.00258858/step Wall: 14453.1, 0.00258858/step, 3.2271 hours remaining, 208.589844 MB of memory in use. ENERGY: 5512000 607.8450 1933.8531 1803.0286 104.5163 -212773.0085 18080.7016 0.0000 0.0000 34808.7407 -155434.3231 301.3419 -190243.0638 -155342.1255 300.2437 -33.5638 -0.1637 563849.7784 1.8257 1.8667 LDB: ============= START OF LOAD BALANCING ============== 14457.1 LDB: ============== END OF LOAD BALANCING =============== 14457.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14457.1 LDB: ============= START OF LOAD BALANCING ============== 14457.4 LDB: Largest compute 5796 load 0.025177 is 21.0% of average load 0.119719 LDB: Average compute 0.001355 is 1.1% of average load 0.119719 LDB: TIME 14457.4 LOAD: AVG 0.119719 MAX 0.163569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 14457.4 LOAD: AVG 0.119719 MAX 0.163569 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.793 MB LDB: TIME 14457.4 LOAD: AVG 0.119719 MAX 0.163569 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.793 MB LDB: ============== END OF LOAD BALANCING =============== 14457.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14457.4 PRESSURE: 5513000 4.14783 81.8424 -13.9114 81.8438 -19.5543 9.16136 -13.9125 9.16008 -163.109 GPRESSURE: 5513000 -29.0063 153.915 -80.3725 -20.0622 69.5484 -28.7187 57.7052 96.9692 -122.772 PRESSAVG: 5513000 11.1975 -46.5064 -4.7049 -46.5063 8.16647 5.4878 -4.70492 5.48782 -14.2345 GPRESSAVG: 5513000 10.8039 -46.6161 -4.48797 -46.1491 8.38783 5.82353 -5.01501 4.96908 -14.2333 TIMING: 5513000 CPU: 14455.7, 0.00260343/step Wall: 14455.7, 0.00260343/step, 3.24489 hours remaining, 209.101562 MB of memory in use. ENERGY: 5513000 667.2198 1917.3792 1790.7534 98.1782 -212539.9093 18119.5612 0.0000 0.0000 34649.4454 -155297.3721 299.9629 -189946.8175 -155197.7401 300.4055 -59.5051 -27.4100 563162.2830 1.7098 1.6528 PRESSURE: 5514000 -59.0741 -72.5562 -230.585 -72.5574 -37.2699 151.964 -230.583 151.964 -118.609 GPRESSURE: 5514000 -8.99038 -83.846 -102.381 -162.303 0.895929 230.05 -210.795 134.349 -96.3522 PRESSAVG: 5514000 1.52353 -31.1274 12.7082 -31.1274 -22.5169 7.98963 12.7082 7.98965 32.6634 GPRESSAVG: 5514000 1.56322 -31.3405 12.9209 -31.0357 -22.3452 7.71942 12.5979 7.75576 32.6141 TIMING: 5514000 CPU: 14458.3, 0.00259143/step Wall: 14458.3, 0.00259143/step, 3.22921 hours remaining, 209.101562 MB of memory in use. ENERGY: 5514000 626.7778 1903.1453 1850.2209 104.9139 -212830.0653 18023.8458 0.0000 0.0000 34579.1416 -155742.0201 299.3543 -190321.1616 -155648.2940 300.1234 -71.6510 -34.8155 560758.1136 3.8900 3.9441 PRESSURE: 5515000 338.507 -182.523 -82.7667 -182.524 87.8972 107.691 -82.766 107.691 30.707 GPRESSURE: 5515000 267.849 -94.1317 -123.156 -274.567 112.699 137.132 -100.478 26.7448 168.257 PRESSAVG: 5515000 17.5295 19.0197 -10.3923 19.0198 -15.052 -6.10273 -10.3923 -6.10275 4.61613 GPRESSAVG: 5515000 17.667 19.1778 -10.2852 18.6218 -15.3549 -6.04982 -10.1584 -6.07514 4.87287 TIMING: 5515000 CPU: 14460.9, 0.00258893/step Wall: 14460.9, 0.00258893/step, 3.22537 hours remaining, 209.101562 MB of memory in use. ENERGY: 5515000 646.9032 1937.7127 1829.7368 104.2707 -213477.2069 18567.1029 0.0000 0.0000 34592.5606 -155798.9199 299.4705 -190391.4805 -155703.0933 299.4155 152.3705 182.9349 561626.5092 2.3645 2.3950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5515000 WRITING COORDINATES TO RESTART FILE AT STEP 5515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5516000 -173.528 -146.501 -119.516 -146.503 -193.709 194.667 -119.517 194.668 -354.639 GPRESSURE: 5516000 -146.081 -215.269 -138.045 -85.3877 -189.175 193.348 -100.896 230.997 -291.407 PRESSAVG: 5516000 -12.122 -5.63813 -19.8316 -5.63811 -8.24726 14.7831 -19.8316 14.7831 44.3454 GPRESSAVG: 5516000 -12.1957 -5.11681 -19.9594 -5.66021 -7.89986 15.3668 -20.0742 14.8169 44.0965 TIMING: 5516000 CPU: 14464.6, 0.00369001/step Wall: 14464.6, 0.00369001/step, 4.59611 hours remaining, 209.101562 MB of memory in use. ENERGY: 5516000 650.2172 1876.0151 1835.6544 112.7080 -212739.8478 17731.0934 0.0000 0.0000 34693.9751 -155840.1846 300.3484 -190534.1596 -155740.5327 299.1578 -240.6253 -208.8878 560331.5596 7.9921 8.0003 LDB: ============= START OF LOAD BALANCING ============== 14468.6 LDB: ============== END OF LOAD BALANCING =============== 14468.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14468.6 LDB: ============= START OF LOAD BALANCING ============== 14468.9 LDB: Largest compute 5785 load 0.026855 is 22.4% of average load 0.119702 LDB: Average compute 0.001354 is 1.1% of average load 0.119702 LDB: TIME 14468.9 LOAD: AVG 0.119702 MAX 0.170433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 14468.9 LOAD: AVG 0.119702 MAX 0.170433 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: TIME 14468.9 LOAD: AVG 0.119702 MAX 0.170433 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: ============== END OF LOAD BALANCING =============== 14468.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14468.9 PRESSURE: 5517000 -255.812 -52.5258 -75.9767 -52.5252 226.191 33.3791 -75.9771 33.3797 55.3921 GPRESSURE: 5517000 -259.284 12.1824 -142.127 -85.8322 302.887 69.4195 -8.64335 100.298 87.6729 PRESSAVG: 5517000 -41.6755 6.95109 10.4905 6.95107 38.4219 3.31386 10.4905 3.31387 7.31074 GPRESSAVG: 5517000 -41.6279 6.35646 10.349 7.29104 38.5018 2.67209 10.4759 3.51423 7.19033 TIMING: 5517000 CPU: 14467.2, 0.0026032/step Wall: 14467.2, 0.0026032/step, 3.24171 hours remaining, 209.101562 MB of memory in use. ENERGY: 5517000 612.0823 1883.4882 1833.5480 114.5832 -212930.1513 18132.8727 0.0000 0.0000 34434.3161 -155919.2609 298.1005 -190353.5770 -155826.9393 299.1341 8.5903 43.7586 561775.9034 1.3524 1.3547 PRESSURE: 5518000 -22.4991 177.308 69.9124 177.308 -221.663 116.392 69.9129 116.391 140.119 GPRESSURE: 5518000 27.8389 97.8631 120.598 224.982 -135.122 176.683 -11.3985 79.7993 110.152 PRESSAVG: 5518000 -14.1703 12.9198 4.46232 12.9198 12.8455 -12.8007 4.46233 -12.8007 -17.387 GPRESSAVG: 5518000 -13.9906 13.4435 4.97486 12.4212 12.4356 -12.9255 4.37811 -13.074 -17.1711 TIMING: 5518000 CPU: 14469.8, 0.00259091/step Wall: 14469.8, 0.00259091/step, 3.22568 hours remaining, 209.101562 MB of memory in use. ENERGY: 5518000 619.6261 1908.3251 1824.8088 110.7162 -212700.9179 18123.5138 0.0000 0.0000 34525.0215 -155588.9064 298.8858 -190113.9279 -155490.8856 299.4416 -34.6809 0.9561 560768.4517 -6.2372 -6.2420 PRESSURE: 5519000 104.134 -67.7786 -19.1669 -67.7783 -131.673 7.01455 -19.1661 7.01422 -34.7833 GPRESSURE: 5519000 121.377 -98.5698 -111.786 -15.9407 -78.3564 -15.047 -9.95083 -2.9009 -14.7102 PRESSAVG: 5519000 3.09081 2.58788 -2.05976 2.58787 10.1543 14.1444 -2.05976 14.1443 -10.6033 GPRESSAVG: 5519000 2.908 2.51046 -2.47514 2.66422 10.1654 13.9269 -1.63533 14.3943 -10.5658 TIMING: 5519000 CPU: 14472.4, 0.00259017/step Wall: 14472.4, 0.00259017/step, 3.22404 hours remaining, 209.101562 MB of memory in use. ENERGY: 5519000 616.2919 1849.0703 1827.8467 103.1525 -212953.7470 18146.7895 0.0000 0.0000 34620.3125 -155790.2835 299.7107 -190410.5960 -155691.7304 298.8797 -20.7738 9.4369 562400.8588 0.8806 0.8359 PRESSURE: 5520000 19.0263 -81.9253 -105.065 -81.9268 -33.2568 54.0948 -105.065 54.0947 -24.673 GPRESSURE: 5520000 120.166 -23.1336 -88.5857 -142.804 -1.28139 -0.0204734 -49.5732 66.7537 -44.5798 PRESSAVG: 5520000 16.7903 -9.43744 35.2616 -9.43744 -15.5801 -1.55235 35.2616 -1.55233 -5.83854 GPRESSAVG: 5520000 16.6743 -9.87969 35.1299 -9.06087 -15.1109 -1.33756 35.3846 -1.8927 -6.25486 TIMING: 5520000 CPU: 14474.9, 0.00259077/step Wall: 14474.9, 0.00259077/step, 3.22406 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5520000 642.9565 1857.6827 1833.9336 100.5234 -212902.6213 18166.9063 0.0000 0.0000 34384.0626 -155916.5562 297.6655 -190300.6189 -155813.7907 298.5804 -12.9678 24.7684 561096.5367 -1.5428 -1.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5520000 WRITING COORDINATES TO RESTART FILE AT STEP 5520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14479 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14479 LDB: =============== DONE WITH MIGRATION ================ 14479 LDB: ============= START OF LOAD BALANCING ============== 14479.3 LDB: Largest compute 5785 load 0.027046 is 22.6% of average load 0.119738 LDB: Average compute 0.001356 is 1.1% of average load 0.119738 LDB: TIME 14479.3 LOAD: AVG 0.119738 MAX 0.167942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 14479.3 LOAD: AVG 0.119738 MAX 0.167942 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 14479.3 LOAD: AVG 0.119738 MAX 0.167942 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14479.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14479.3 PRESSURE: 5521000 -56.7676 -33.2806 74.4412 -33.2797 -223.121 -14.5142 74.4411 -14.5146 131.78 GPRESSURE: 5521000 -32.653 -15.5329 98.5393 -40.0265 -195.015 -28.9746 62.4728 -17.9497 182.705 PRESSAVG: 5521000 -35.8274 6.98441 1.18681 6.98442 2.37249 -2.74713 1.18678 -2.74715 41.927 GPRESSAVG: 5521000 -35.8567 7.70029 1.94639 6.67583 2.08771 -3.2628 1.10012 -2.60654 42.1299 TIMING: 5521000 CPU: 14477.6, 0.00262159/step Wall: 14477.6, 0.00262159/step, 3.2617 hours remaining, 209.859375 MB of memory in use. ENERGY: 5521000 659.8975 1871.7801 1822.1286 111.4580 -213191.5415 18190.5685 0.0000 0.0000 34446.3823 -156089.3266 298.2050 -190535.7089 -156000.1260 298.7954 -49.3697 -14.9875 559528.9310 2.8240 2.7870 PRESSURE: 5522000 128.635 -78.9574 -102.661 -78.957 -65.347 -48.3433 -102.661 -48.3448 -224.096 GPRESSURE: 5522000 227.031 -154.047 -54.9026 80.3621 -56.0595 -51.0194 -163.126 -73.8185 -225.629 PRESSAVG: 5522000 7.69689 -15.3486 -14.9165 -15.3486 -8.93763 -17.703 -14.9165 -17.703 16.7113 GPRESSAVG: 5522000 7.74651 -15.5418 -15.2986 -15.3235 -9.0247 -17.6962 -15.0772 -17.5898 16.7231 TIMING: 5522000 CPU: 14480.2, 0.00259216/step Wall: 14480.2, 0.00259216/step, 3.22436 hours remaining, 209.859375 MB of memory in use. ENERGY: 5522000 632.5661 1923.9196 1823.3552 117.1731 -212867.0006 18115.0304 0.0000 0.0000 34381.4225 -155873.5336 297.6426 -190254.9561 -155781.7978 298.5409 -53.6028 -18.2192 562013.4312 5.1569 5.1483 PRESSURE: 5523000 -208.927 -91.6039 -104.832 -91.6048 -86.2967 92.7064 -104.833 92.7057 -111.785 GPRESSURE: 5523000 -178.634 -118.31 -85.3944 11.6574 -77.9572 85.932 -34.9634 25.9305 -51.9672 PRESSAVG: 5523000 10.8583 -27.8405 -19.8259 -27.8405 6.98666 10.1515 -19.8259 10.1515 3.76864 GPRESSAVG: 5523000 10.8711 -27.8599 -19.9924 -27.8631 7.02203 10.19 -19.9381 10.0723 3.76485 TIMING: 5523000 CPU: 14482.8, 0.00258843/step Wall: 14482.8, 0.00258843/step, 3.219 hours remaining, 209.859375 MB of memory in use. ENERGY: 5523000 702.0458 1890.9657 1807.1737 113.3826 -212686.0091 17840.8936 0.0000 0.0000 34554.9870 -155776.5607 299.1452 -190331.5477 -155684.1927 298.9969 -135.6695 -102.8526 562541.5273 7.2045 7.2193 PRESSURE: 5524000 109.576 -201.028 128.153 -201.028 286.793 41.755 128.153 41.7552 232.918 GPRESSURE: 5524000 89.6298 -261.472 44.7353 -186.004 323.61 50.659 170.618 -30.9196 303.531 PRESSAVG: 5524000 8.01826 0.872674 -8.6694 0.872639 16.0945 -16.3709 -8.66941 -16.371 -30.073 GPRESSAVG: 5524000 7.96622 0.900661 -8.69713 0.723519 16.2688 -15.9837 -8.56906 -16.2099 -29.9805 TIMING: 5524000 CPU: 14485.3, 0.00257902/step Wall: 14485.3, 0.00257902/step, 3.20658 hours remaining, 209.859375 MB of memory in use. ENERGY: 5524000 669.4177 1860.6563 1831.4234 112.3747 -212787.5790 18488.9560 0.0000 0.0000 34701.4937 -155123.2572 300.4135 -189824.7509 -155029.7279 299.6060 209.7623 238.9236 562374.1052 -1.9868 -1.9152 LDB: ============= START OF LOAD BALANCING ============== 14489.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14489.4 LDB: =============== DONE WITH MIGRATION ================ 14489.4 LDB: ============= START OF LOAD BALANCING ============== 14489.6 LDB: Largest compute 5785 load 0.026973 is 22.5% of average load 0.119723 LDB: Average compute 0.001358 is 1.1% of average load 0.119723 LDB: TIME 14489.6 LOAD: AVG 0.119723 MAX 0.16505 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.316 MB LDB: TIME 14489.6 LOAD: AVG 0.119723 MAX 0.16505 PROXIES: TOTAL 1091 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.32 MB LDB: TIME 14489.6 LOAD: AVG 0.119723 MAX 0.16505 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.32 MB LDB: ============== END OF LOAD BALANCING =============== 14489.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14489.6 PRESSURE: 5525000 36.1 -69.059 -154.3 -69.06 -146.44 184.311 -154.3 184.312 57.7097 GPRESSURE: 5525000 20.0763 8.44681 -168.71 -80.5459 -88.1191 227.525 -210.557 166.353 114.609 PRESSAVG: 5525000 18.4222 -26.229 -29.6052 -26.229 10.1668 -5.90663 -29.6051 -5.90664 -36.3653 GPRESSAVG: 5525000 18.6389 -26.797 -30.1871 -26.2847 10.2583 -5.86268 -28.9952 -6.25941 -36.7263 TIMING: 5525000 CPU: 14487.9, 0.00259796/step Wall: 14487.9, 0.00259796/step, 3.22941 hours remaining, 208.578125 MB of memory in use. ENERGY: 5525000 654.6204 1854.9313 1832.2653 93.1227 -212909.1420 18212.5652 0.0000 0.0000 34701.4975 -155560.1396 300.4135 -190261.6371 -155462.5314 300.7919 -17.5436 15.5221 563108.4876 -2.5921 -2.6097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5525000 WRITING COORDINATES TO RESTART FILE AT STEP 5525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5526000 -226.79 -65.1164 72.3252 -65.1176 3.74569 117.86 72.3252 117.861 -316.113 GPRESSURE: 5526000 -192.629 -67.6453 103.794 4.02293 57.8555 122.534 40.9757 79.2792 -299.163 PRESSAVG: 5526000 17.775 -32.2887 -27.5314 -32.2887 -13.5339 2.3889 -27.5314 2.38892 -2.63493 GPRESSAVG: 5526000 17.9382 -31.6177 -26.8213 -32.3085 -14.1884 2.02737 -27.7054 3.05644 -2.23457 TIMING: 5526000 CPU: 14490.6, 0.00264932/step Wall: 14490.6, 0.00264932/step, 3.29251 hours remaining, 208.578125 MB of memory in use. ENERGY: 5526000 660.8196 1878.9684 1814.3488 98.2537 -212683.2341 17921.9021 0.0000 0.0000 34625.2615 -155683.6801 299.7535 -190308.9416 -155586.8843 299.5510 -179.7191 -144.6455 562276.3678 0.5354 0.5051 PRESSURE: 5527000 -292.17 -39.6297 -5.22142 -39.6304 -331.831 97.9542 -5.22157 97.9547 -212.309 GPRESSURE: 5527000 -300.853 -50.5959 -18.8427 -9.54717 -301.681 101.559 5.13972 87.2776 -147.293 PRESSAVG: 5527000 -15.6436 -35.7422 -22.3311 -35.7422 14.0541 -5.47127 -22.3311 -5.47125 0.653415 GPRESSAVG: 5527000 -16.0986 -36.0426 -22.6639 -35.6549 14.2321 -5.50044 -22.1742 -5.55815 0.516538 TIMING: 5527000 CPU: 14493.2, 0.00258058/step Wall: 14493.2, 0.00258058/step, 3.20638 hours remaining, 208.578125 MB of memory in use. ENERGY: 5527000 621.3017 1900.5727 1829.3042 103.5174 -212669.2065 18011.5728 0.0000 0.0000 34478.0582 -155724.8796 298.4792 -190202.9377 -155622.3787 299.3140 -278.7701 -249.9425 564043.2791 -0.3121 -0.4500 PRESSURE: 5528000 -314.163 218.794 50.619 218.794 -195.484 -20.9915 50.6195 -20.9928 -130.86 GPRESSURE: 5528000 -300.035 111.093 114.713 214.649 -129.711 -2.44212 7.94176 -72.227 -95.9936 PRESSAVG: 5528000 -16.7257 -28.553 -7.35195 -28.553 12.4225 -3.2149 -7.35194 -3.21492 -1.21008 GPRESSAVG: 5528000 -16.7354 -28.383 -6.90571 -28.596 12.46 -2.84965 -7.64127 -3.15432 -1.30943 TIMING: 5528000 CPU: 14495.7, 0.00257889/step Wall: 14495.7, 0.00257889/step, 3.20355 hours remaining, 208.578125 MB of memory in use. ENERGY: 5528000 656.7082 1841.2385 1848.6415 109.1267 -212516.1251 17975.3013 0.0000 0.0000 34557.9604 -155527.1484 299.1709 -190085.1089 -155428.6110 299.4037 -213.5025 -175.2463 563243.4685 -1.8378 -1.8616 LDB: ============= START OF LOAD BALANCING ============== 14499.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14499.8 LDB: =============== DONE WITH MIGRATION ================ 14499.8 LDB: ============= START OF LOAD BALANCING ============== 14500 LDB: Largest compute 5785 load 0.026284 is 21.9% of average load 0.119746 LDB: Average compute 0.001351 is 1.1% of average load 0.119746 LDB: TIME 14500 LOAD: AVG 0.119746 MAX 0.168953 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.031 MB LDB: TIME 14500 LOAD: AVG 0.119746 MAX 0.168953 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.234 MB LDB: TIME 14500 LOAD: AVG 0.119746 MAX 0.168953 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14500 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14500 PRESSURE: 5529000 -32.6521 113.098 131.743 113.097 -205.336 -132.934 131.743 -132.934 -80.79 GPRESSURE: 5529000 2.20671 93.6681 85.0188 61.1774 -175.937 -142.3 142.351 -140.361 -38.9482 PRESSAVG: 5529000 -19.8048 6.6105 3.45522 6.61049 -0.536658 -22.0702 3.45523 -22.0702 43.5286 GPRESSAVG: 5529000 -19.9556 6.58119 3.19581 6.45163 -0.406082 -22.0357 3.65922 -22.561 43.3788 TIMING: 5529000 CPU: 14498.3, 0.00259695/step Wall: 14498.3, 0.00259695/step, 3.22527 hours remaining, 209.292969 MB of memory in use. ENERGY: 5529000 656.8703 1888.9617 1820.3787 102.1467 -212699.0776 18059.6457 0.0000 0.0000 34452.6398 -155718.4347 298.2592 -190171.0745 -155619.2605 299.8506 -106.2595 -70.8928 564280.2815 7.7291 7.6723 PRESSURE: 5530000 97.3177 -163.06 41.2006 -163.06 117.341 19.7319 41.2006 19.7317 242.589 GPRESSURE: 5530000 141.199 -104.614 -23.7718 -178.469 170.146 -2.85138 35.3264 72.0179 251.306 PRESSAVG: 5530000 0.0599843 -5.78024 13.3201 -5.78025 9.05844 3.88896 13.3201 3.889 3.77576 GPRESSAVG: 5530000 0.00447393 -5.74961 13.2422 -5.82677 8.69975 4.2349 13.764 3.83806 4.13895 TIMING: 5530000 CPU: 14500.9, 0.002581/step Wall: 14500.9, 0.002581/step, 3.20474 hours remaining, 209.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5530000 628.0663 1916.3471 1829.5222 101.6398 -213337.2344 18384.4347 0.0000 0.0000 34570.9470 -155906.2773 299.2833 -190477.2243 -155815.6706 298.8660 152.4160 187.5503 564093.6249 4.2981 4.2811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5530000 WRITING COORDINATES TO RESTART FILE AT STEP 5530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5531000 -7.99926 67.3742 -99.8322 67.3752 91.7014 105.072 -99.8325 105.073 23.6672 GPRESSURE: 5531000 32.3095 108.846 -77.3547 105.126 101.84 172.391 -97.3894 57.5 80.8555 PRESSAVG: 5531000 2.48548 -19.5059 4.26193 -19.5059 4.32483 20.1567 4.26192 20.1567 -7.17537 GPRESSAVG: 5531000 2.66415 -19.6821 4.47506 -18.715 4.35422 19.3789 4.14239 20.5926 -7.41326 TIMING: 5531000 CPU: 14503.5, 0.00259297/step Wall: 14503.5, 0.00259297/step, 3.21889 hours remaining, 209.417969 MB of memory in use. ENERGY: 5531000 617.2739 1930.0585 1810.7159 103.4092 -213131.1775 18295.0982 0.0000 0.0000 34655.7435 -155718.8784 300.0174 -190374.6219 -155626.8267 299.0716 35.7898 71.6684 560462.6135 -0.1217 -0.1316 PRESSURE: 5532000 -110.488 139.073 -14.5031 139.074 58.2156 -43.071 -14.5029 -43.0706 49.9117 GPRESSURE: 5532000 -87.514 113.663 -63.7372 180.077 53.2826 -55.3912 42.5929 -83.7511 113.683 PRESSAVG: 5532000 15.3161 8.94909 5.9559 8.9491 2.00119 24.0699 5.95589 24.0698 9.23069 GPRESSAVG: 5532000 15.0921 8.59173 5.7086 8.54589 2.00283 24.5854 5.95064 23.9958 9.35212 TIMING: 5532000 CPU: 14506.1, 0.0025817/step Wall: 14506.1, 0.0025817/step, 3.20417 hours remaining, 209.417969 MB of memory in use. ENERGY: 5532000 636.4940 1894.3644 1833.7576 107.9546 -212816.7583 18258.5210 0.0000 0.0000 34606.4699 -155479.1967 299.5909 -190085.6666 -155386.2155 299.3074 -0.7868 26.4837 562429.8614 8.8493 8.8157 LDB: ============= START OF LOAD BALANCING ============== 14510.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14510.1 LDB: =============== DONE WITH MIGRATION ================ 14510.1 LDB: ============= START OF LOAD BALANCING ============== 14510.4 LDB: Largest compute 5785 load 0.026395 is 22.0% of average load 0.119767 LDB: Average compute 0.001356 is 1.1% of average load 0.119767 LDB: TIME 14510.4 LOAD: AVG 0.119767 MAX 0.165231 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 14510.4 LOAD: AVG 0.119767 MAX 0.165231 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 14510.4 LOAD: AVG 0.119767 MAX 0.165231 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14510.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14510.4 PRESSURE: 5533000 -90.1309 244.52 178.514 244.519 57.2189 179.998 178.514 179.997 182.679 GPRESSURE: 5533000 -96.629 228.956 189.765 224.339 135.97 176.629 201.585 70.7628 207.938 PRESSAVG: 5533000 -10.8448 6.48546 18.1828 6.48543 14.892 0.865619 18.1828 0.865631 22.0319 GPRESSAVG: 5533000 -10.7073 6.5903 18.1827 6.48818 14.8889 0.712441 18.2798 0.84127 21.8813 TIMING: 5533000 CPU: 14508.7, 0.00259418/step Wall: 14508.7, 0.00259418/step, 3.21894 hours remaining, 209.667969 MB of memory in use. ENERGY: 5533000 634.9967 1920.0348 1836.4336 106.1800 -212724.4390 18136.3788 0.0000 0.0000 34337.0084 -155753.4067 297.2581 -190090.4151 -155663.2910 299.9447 49.9225 82.4262 561971.4356 8.6930 8.6877 PRESSURE: 5534000 -130.606 -0.659151 -200.312 -0.65922 142.941 186.478 -200.312 186.479 -23.0746 GPRESSURE: 5534000 -50.7219 -40.5711 -149.609 35.0314 150.674 224.778 -211.589 174.079 -0.0254356 PRESSAVG: 5534000 -29.1874 18.794 12.0577 18.794 11.4437 7.6107 12.0576 7.61066 10.6416 GPRESSAVG: 5534000 -29.2274 18.7906 11.7904 18.7341 11.4487 7.84223 12.2938 7.87568 10.5168 TIMING: 5534000 CPU: 14511.3, 0.00257614/step Wall: 14511.3, 0.00257614/step, 3.19585 hours remaining, 209.738281 MB of memory in use. ENERGY: 5534000 636.7654 1858.2519 1842.2696 113.3326 -212991.3277 18153.2410 0.0000 0.0000 34735.0352 -155652.4320 300.7039 -190387.4672 -155554.8518 299.5494 -3.5799 33.3090 562062.0232 -2.3674 -2.4207 PRESSURE: 5535000 104.924 -148.459 -64.1718 -148.458 -12.3255 91.5366 -64.1709 91.5358 133.804 GPRESSURE: 5535000 153.527 -235.589 -6.9766 -139.864 35.5783 112.154 -114.569 142.587 138.872 PRESSAVG: 5535000 42.8419 5.72885 2.46504 5.72885 -30.74 48.7226 2.46502 48.7226 16.6026 GPRESSAVG: 5535000 42.922 6.16665 2.46783 5.69114 -30.755 48.3193 2.34864 48.6686 16.81 TIMING: 5535000 CPU: 14513.8, 0.00258454/step Wall: 14513.8, 0.00258454/step, 3.20555 hours remaining, 209.738281 MB of memory in use. ENERGY: 5535000 635.1392 1929.2181 1805.1747 113.4409 -213421.3980 18450.8762 0.0000 0.0000 34505.1696 -155982.3792 298.7139 -190487.5488 -155888.6416 299.1729 75.4675 109.3259 561469.3307 9.5682 9.6590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5535000 WRITING COORDINATES TO RESTART FILE AT STEP 5535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5536000 120.381 21.8249 -93.2255 21.8241 -41.4575 -71.7777 -93.2251 -71.7786 43.4175 GPRESSURE: 5536000 214.819 -0.775571 -147.089 25.0893 -74.9935 -190.34 -77.5383 14.436 78.6744 PRESSAVG: 5536000 16.2652 40.4908 -29.3161 40.4908 9.30524 5.76304 -29.316 5.76307 -23.1476 GPRESSAVG: 5536000 16.2827 40.1433 -29.4322 40.3011 9.72703 5.87989 -29.4067 5.46837 -23.4966 TIMING: 5536000 CPU: 14516.4, 0.00259853/step Wall: 14516.4, 0.00259853/step, 3.22218 hours remaining, 209.738281 MB of memory in use. ENERGY: 5536000 672.9067 1923.8933 1861.3792 121.4257 -213246.8241 18453.1306 0.0000 0.0000 34602.2555 -155611.8331 299.5544 -190214.0886 -155521.8427 299.4687 40.7803 72.8333 563125.3547 0.8076 0.8377 LDB: ============= START OF LOAD BALANCING ============== 14520.5 LDB: ============== END OF LOAD BALANCING =============== 14520.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14520.5 LDB: ============= START OF LOAD BALANCING ============== 14520.7 LDB: Largest compute 5785 load 0.024795 is 20.7% of average load 0.119767 LDB: Average compute 0.001359 is 1.1% of average load 0.119767 LDB: TIME 14520.7 LOAD: AVG 0.119767 MAX 0.166722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.957 MB LDB: TIME 14520.7 LOAD: AVG 0.119767 MAX 0.166722 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.035 MB LDB: TIME 14520.7 LOAD: AVG 0.119767 MAX 0.166722 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.035 MB LDB: ============== END OF LOAD BALANCING =============== 14520.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14520.7 PRESSURE: 5537000 259.938 102.294 52.1687 102.296 184.467 98.2398 52.1695 98.2393 225.066 GPRESSURE: 5537000 275.194 133.641 84.0634 83.9417 227.727 135.417 17.2375 108.23 263.169 PRESSAVG: 5537000 49.609 -20.9299 -28.4707 -20.9299 -19.9786 -10.1979 -28.4707 -10.1979 -18.2751 GPRESSAVG: 5537000 49.666 -20.8653 -28.2925 -21.0061 -19.9607 -10.1493 -28.8638 -9.99267 -18.0733 TIMING: 5537000 CPU: 14519, 0.00259146/step Wall: 14519, 0.00259146/step, 3.21269 hours remaining, 209.160156 MB of memory in use. ENERGY: 5537000 648.6988 1886.0453 1813.4032 114.6126 -213177.6099 18487.4659 0.0000 0.0000 34491.2104 -155736.1736 298.5931 -190227.3841 -155646.1539 299.2538 223.1569 255.3631 560255.6121 3.7851 3.8774 PRESSURE: 5538000 169.557 -12.0731 -50.8838 -12.0732 1.18767 -27.6908 -50.8833 -27.6916 -109.946 GPRESSURE: 5538000 211.879 -5.70013 -57.7187 -23.5301 29.6539 29.5692 10.5447 -60.6483 -96.5349 PRESSAVG: 5538000 -16.7418 -9.09533 0.509302 -9.09534 17.6792 1.61492 0.509304 1.61493 12.1198 GPRESSAVG: 5538000 -16.943 -9.09145 0.536062 -9.35305 17.6546 2.32112 0.9896 1.20384 12.486 TIMING: 5538000 CPU: 14521.6, 0.00257349/step Wall: 14521.6, 0.00257349/step, 3.1897 hours remaining, 209.160156 MB of memory in use. ENERGY: 5538000 636.5139 1894.4379 1817.2640 104.1426 -212818.4973 18157.1325 0.0000 0.0000 34332.5665 -155876.4399 297.2197 -190209.0064 -155773.3989 299.3571 20.2662 48.3327 561120.7551 4.3524 4.3992 PRESSURE: 5539000 -73.6929 -46.2066 -27.6238 -46.2067 -60.0242 106.891 -27.6227 106.891 -185.356 GPRESSURE: 5539000 -77.7457 -35.6918 94.3628 -26.2039 15.5343 136.858 -76.9272 52.8191 -137.207 PRESSAVG: 5539000 13.38 34.5424 22.4415 34.5425 32.0153 14.8925 22.4415 14.8925 -12.9019 GPRESSAVG: 5539000 13.5167 34.4794 22.3176 34.9437 32.2009 14.814 22.4641 14.8508 -13.2692 TIMING: 5539000 CPU: 14524.2, 0.00257436/step Wall: 14524.2, 0.00257436/step, 3.19006 hours remaining, 209.160156 MB of memory in use. ENERGY: 5539000 647.7396 1899.1366 1828.7281 121.1811 -213221.4283 18195.5797 0.0000 0.0000 34690.9048 -155838.1585 300.3218 -190529.0633 -155745.0999 299.0887 -106.3575 -66.4730 561654.2285 10.8311 10.8161 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5540000 WRITING COORDINATES TO RESTART FILE AT STEP 5540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5540000 160.464 -119.669 160.044 -119.668 -82.9967 43.4429 160.045 43.4438 -160.877 GPRESSURE: 5540000 185.168 -88.4303 134.149 -84.2293 -37.7191 122.919 192.828 46.4928 -142.258 PRESSAVG: 5540000 2.2481 16.6979 7.88053 16.6979 7.20195 0.876841 7.88051 0.876888 1.50314 GPRESSAVG: 5540000 1.9777 16.4714 7.77746 16.2809 7.27705 1.01494 7.63424 1.11614 1.60497 TIMING: 5540000 CPU: 14526.8, 0.00265382/step Wall: 14526.8, 0.00265382/step, 3.28779 hours remaining, 209.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5540000 658.0374 1866.7016 1842.3337 110.6767 -212938.6106 18289.8730 0.0000 0.0000 34420.3369 -155750.6513 297.9795 -190170.9882 -155654.8239 299.0308 -27.8032 1.7302 564455.4040 3.6511 3.6199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5540000 LDB: ============= START OF LOAD BALANCING ============== 14530.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14530.9 LDB: =============== DONE WITH MIGRATION ================ 14530.9 LDB: ============= START OF LOAD BALANCING ============== 14531.1 LDB: Largest compute 5785 load 0.025125 is 21.0% of average load 0.119698 LDB: Average compute 0.001358 is 1.1% of average load 0.119698 LDB: TIME 14531.1 LOAD: AVG 0.119698 MAX 0.164694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 14531.1 LOAD: AVG 0.119698 MAX 0.164694 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 14531.1 LOAD: AVG 0.119698 MAX 0.164694 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 14531.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14531.1 PRESSURE: 5541000 -74.7562 54.7684 -18.0001 54.7682 -124.891 -76.9828 -18.0002 -76.983 -357.858 GPRESSURE: 5541000 -43.4582 49.4418 -43.3258 27.9145 -97.6817 2.63675 34.7624 -77.8104 -323.553 PRESSAVG: 5541000 -15.2199 53.0875 0.496361 53.0875 1.29188 33.2003 0.496355 33.2003 14.3098 GPRESSAVG: 5541000 -14.9951 53.4759 1.13125 53.2471 1.27503 32.6993 0.726675 33.1858 14.0691 TIMING: 5541000 CPU: 14529.4, 0.00258695/step Wall: 14529.4, 0.00258695/step, 3.20422 hours remaining, 209.667969 MB of memory in use. ENERGY: 5541000 631.0251 1918.5753 1798.2533 104.8769 -212708.7189 18107.2440 0.0000 0.0000 34541.2503 -155607.4939 299.0263 -190148.7442 -155518.7084 298.7776 -185.8352 -154.8975 563516.9943 0.1273 0.1164 PRESSURE: 5542000 -27.6189 -48.0323 33.3385 -48.0332 -76.4668 -46.0867 33.3386 -46.0861 -115.682 GPRESSURE: 5542000 -13.5444 -115.875 42.4923 -8.26622 18.8678 -68.8331 26.8929 -79.9734 -125.867 PRESSAVG: 5542000 37.4863 26.3915 8.98529 26.3915 -26.5269 -7.53154 8.98525 -7.53156 -12.8454 GPRESSAVG: 5542000 37.3001 26.5014 8.8539 26.2319 -26.4579 -7.28954 8.45152 -7.31754 -12.7976 TIMING: 5542000 CPU: 14532, 0.00257302/step Wall: 14532, 0.00257302/step, 3.18625 hours remaining, 209.667969 MB of memory in use. ENERGY: 5542000 615.2774 1896.1878 1796.4432 117.7125 -212925.3168 18137.1292 0.0000 0.0000 34924.0472 -155438.5195 302.3402 -190362.5666 -155338.2610 300.7284 -73.2559 -40.1811 563160.6458 -0.6287 -0.6518 PRESSURE: 5543000 319.909 38.4272 -121.385 38.427 28.8149 300.256 -121.386 300.256 201.335 GPRESSURE: 5543000 364.633 101.114 -194.667 57.8305 10.9777 213.521 -45.4387 337.984 288.822 PRESSAVG: 5543000 -5.29764 2.43104 -16.3423 2.43107 -3.43239 17.9477 -16.3422 17.9477 8.05951 GPRESSAVG: 5543000 -5.46394 2.17893 -16.4874 2.55398 -3.40112 17.7998 -15.9582 17.5844 8.46813 TIMING: 5543000 CPU: 14534.6, 0.00257738/step Wall: 14534.6, 0.00257738/step, 3.19094 hours remaining, 209.667969 MB of memory in use. ENERGY: 5543000 649.4131 1933.8401 1829.2276 121.5285 -213467.3544 18652.5817 0.0000 0.0000 34621.4630 -155659.3003 299.7207 -190280.7633 -155563.4528 299.7823 183.3528 221.4775 562820.6017 -0.2235 -0.1323 PRESSURE: 5544000 5.21963 4.65876 61.3311 4.65811 -32.9918 137.879 61.3305 137.879 -330.713 GPRESSURE: 5544000 12.1977 9.58952 104.775 69.4311 45.6668 152.895 23.6573 99.4882 -310.09 PRESSAVG: 5544000 0.882796 18.7058 25.8249 18.7058 -41.7867 32.7957 25.8249 32.7957 47.3961 GPRESSAVG: 5544000 0.782835 18.5514 26.1454 18.8648 -41.6947 33.117 25.772 32.462 47.3266 TIMING: 5544000 CPU: 14537.1, 0.00257595/step Wall: 14537.1, 0.00257595/step, 3.18845 hours remaining, 209.667969 MB of memory in use. ENERGY: 5544000 654.7598 1858.2629 1812.8943 104.1746 -212649.7814 18037.3937 0.0000 0.0000 34808.2336 -155374.0625 301.3376 -190182.2961 -155282.0307 300.0230 -119.4951 -84.0753 561829.1679 2.1641 2.1382 LDB: ============= START OF LOAD BALANCING ============== 14541.2 LDB: ============== END OF LOAD BALANCING =============== 14541.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14541.2 LDB: ============= START OF LOAD BALANCING ============== 14541.4 LDB: Largest compute 5785 load 0.025216 is 21.1% of average load 0.119735 LDB: Average compute 0.001360 is 1.1% of average load 0.119735 LDB: TIME 14541.4 LOAD: AVG 0.119735 MAX 0.165904 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.184 MB LDB: TIME 14541.4 LOAD: AVG 0.119735 MAX 0.165904 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: TIME 14541.4 LOAD: AVG 0.119735 MAX 0.165904 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14541.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14541.4 PRESSURE: 5545000 137.19 89.9828 100.87 89.9827 247.464 219.851 100.87 219.85 -15.6864 GPRESSURE: 5545000 143.009 88.7341 162.332 139.21 328.867 201.342 15.9681 184.83 -2.78871 PRESSAVG: 5545000 -2.57563 1.85467 38.6782 1.85471 6.044 41.0076 38.6782 41.0077 7.58015 GPRESSAVG: 5545000 -2.51347 1.68823 38.083 1.96972 5.92103 41.0886 38.5045 40.6741 7.4358 TIMING: 5545000 CPU: 14539.7, 0.00259627/step Wall: 14539.7, 0.00259627/step, 3.21289 hours remaining, 208.386719 MB of memory in use. ENERGY: 5545000 615.3686 1864.1632 1848.9651 122.7536 -213388.5830 18532.2478 0.0000 0.0000 34601.1905 -155803.8941 299.5452 -190405.0846 -155699.2243 299.3523 122.9891 156.3626 562483.3198 3.6828 3.6145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5545000 WRITING COORDINATES TO RESTART FILE AT STEP 5545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5546000 192.559 161.716 -166.532 161.717 175.032 -150.945 -166.533 -150.945 175.121 GPRESSURE: 5546000 262.218 184.48 -244.998 212.124 162.296 -107.902 -89.0297 -127.52 209.356 PRESSAVG: 5546000 -16.7734 0.168555 -0.681564 0.168527 4.8903 0.945108 -0.681545 0.945089 17.2089 GPRESSAVG: 5546000 -16.5061 0.391137 -0.597062 -0.0647604 4.54976 0.543377 -0.489945 1.33276 17.0877 TIMING: 5546000 CPU: 14542.3, 0.00259802/step Wall: 14542.3, 0.00259802/step, 3.21432 hours remaining, 208.511719 MB of memory in use. ENERGY: 5546000 583.7247 1916.5696 1840.9761 107.1785 -213125.7270 18350.0888 0.0000 0.0000 34479.5778 -155847.6113 298.4924 -190327.1892 -155751.2105 299.1532 180.9038 211.2901 560640.0686 1.7753 1.7105 PRESSURE: 5547000 -170.302 0.648485 -96.9257 0.648207 -48.2605 -55.2639 -96.926 -55.2641 -304.079 GPRESSURE: 5547000 -188.51 34.7101 -151.397 -30.6983 8.05015 -113.481 -101.199 -98.9134 -243.04 PRESSAVG: 5547000 -39.2691 29.8103 -5.98696 29.8103 3.18656 -35.4066 -5.98697 -35.4066 19.2202 GPRESSAVG: 5547000 -39.2671 29.3072 -6.35231 30.0105 3.18434 -35.3252 -5.65293 -35.4982 19.3542 TIMING: 5547000 CPU: 14544.9, 0.00258133/step Wall: 14544.9, 0.00258133/step, 3.19297 hours remaining, 208.511719 MB of memory in use. ENERGY: 5547000 680.9820 1965.1026 1819.0323 107.6395 -213073.6938 18012.7558 0.0000 0.0000 34673.6152 -155814.5665 300.1722 -190488.1817 -155718.8473 299.7408 -174.2137 -141.1665 560452.5444 -5.6208 -5.5762 PRESSURE: 5548000 -80.8309 12.3189 40.5281 12.3178 -54.2729 -99.3053 40.528 -99.3061 -136.269 GPRESSURE: 5548000 -32.9629 -0.400501 33.8544 50.6788 10.4617 -105.824 50.7465 -110.008 -136.909 PRESSAVG: 5548000 -18.1027 -12.3408 -31.9889 -12.3408 13.2525 13.3913 -31.989 13.3913 17.7486 GPRESSAVG: 5548000 -18.3205 -12.4535 -31.4252 -12.4671 13.4714 13.5521 -32.3598 13.1966 17.6474 TIMING: 5548000 CPU: 14547.5, 0.00258039/step Wall: 14547.5, 0.00258039/step, 3.19109 hours remaining, 208.511719 MB of memory in use. ENERGY: 5548000 629.3118 1937.6277 1841.3705 117.1963 -213351.5511 18133.5650 0.0000 0.0000 34702.0025 -155990.4774 300.4179 -190692.4798 -155895.7675 299.0098 -90.4576 -53.1367 562618.4772 4.2995 4.2661 LDB: ============= START OF LOAD BALANCING ============== 14551.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14551.5 LDB: =============== DONE WITH MIGRATION ================ 14551.5 LDB: ============= START OF LOAD BALANCING ============== 14551.8 LDB: Largest compute 5785 load 0.025341 is 21.2% of average load 0.119741 LDB: Average compute 0.001361 is 1.1% of average load 0.119741 LDB: TIME 14551.8 LOAD: AVG 0.119741 MAX 0.167363 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 14551.8 LOAD: AVG 0.119741 MAX 0.167363 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 14551.8 LOAD: AVG 0.119741 MAX 0.167363 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14551.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14551.8 PRESSURE: 5549000 -86.9285 -9.39601 -50.4812 -9.39614 -161.717 52.1445 -50.4832 52.1466 -356.017 GPRESSURE: 5549000 -106.21 -33.1824 7.92977 45.2568 -90.7873 82.2133 -74.292 52.8479 -310.116 PRESSAVG: 5549000 -2.1455 -10.6388 -28.0697 -10.6388 3.46493 20.4667 -28.0696 20.4667 1.00066 GPRESSAVG: 5549000 -2.21329 -10.6174 -28.4733 -10.5191 3.57741 20.619 -27.6263 20.5118 0.675141 TIMING: 5549000 CPU: 14550.1, 0.00259807/step Wall: 14550.1, 0.00259807/step, 3.21222 hours remaining, 209.410156 MB of memory in use. ENERGY: 5549000 652.8177 1863.8144 1836.0151 105.0090 -212752.5632 17820.6839 0.0000 0.0000 34344.9129 -156129.3102 297.3266 -190474.2232 -156035.4434 297.7893 -201.5544 -169.0379 559750.0469 0.7734 0.6798 PRESSURE: 5550000 -200.675 -29.126 -5.78651 -29.1268 36.242 -3.00718 -5.7873 -3.00776 -133.036 GPRESSURE: 5550000 -131.527 -96.4851 -69.366 -50.8626 22.9143 14.083 32.2852 -26.3824 -97.0467 PRESSAVG: 5550000 32.4588 -37.3418 9.39895 -37.3418 -10.4482 -23.6197 9.3989 -23.6198 2.94817 GPRESSAVG: 5550000 32.7758 -37.1242 9.63278 -37.3461 -10.8614 -23.6562 9.31924 -23.5785 2.72208 TIMING: 5550000 CPU: 14552.7, 0.00258305/step Wall: 14552.7, 0.00258305/step, 3.19293 hours remaining, 209.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5550000 637.6559 1923.1138 1820.6653 112.8807 -213294.7067 18104.5357 0.0000 0.0000 34489.5411 -156206.3142 298.5786 -190695.8553 -156112.9424 297.8217 -99.1561 -68.5530 561011.7834 8.3196 8.2122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5550000 WRITING COORDINATES TO RESTART FILE AT STEP 5550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5551000 -299.934 -78.0544 -24.4821 -78.055 200.534 204.5 -24.4834 204.499 233.822 GPRESSURE: 5551000 -226.118 -77.8623 -96.1457 -38.6564 207.276 393.932 30.0155 139.155 256.211 PRESSAVG: 5551000 15.9403 -15.5604 -7.93882 -15.5604 3.04842 -3.31089 -7.9388 -3.31083 -20.2494 GPRESSAVG: 5551000 15.5894 -15.9899 -7.82772 -15.5403 3.10143 -3.9621 -8.34794 -3.1571 -19.993 TIMING: 5551000 CPU: 14555.3, 0.00259451/step Wall: 14555.3, 0.00259451/step, 3.20638 hours remaining, 209.613281 MB of memory in use. ENERGY: 5551000 618.5979 1925.6876 1821.2442 99.8595 -213041.4887 18171.3944 0.0000 0.0000 34488.0405 -155916.6646 298.5656 -190404.7051 -155830.1868 297.7271 44.8073 79.1230 561094.7781 -0.4202 -0.4340 PRESSURE: 5552000 -231.058 126.258 32.4193 126.258 -60.4288 23.2419 32.4204 23.2415 -123.517 GPRESSURE: 5552000 -233.769 84.5107 72.8274 105.427 -7.44398 -37.476 38.3153 43.06 -74.1411 PRESSAVG: 5552000 17.1796 10.9911 -13.0016 10.991 13.5233 -34.9589 -13.0016 -34.959 -41.6614 GPRESSAVG: 5552000 16.8384 11.3672 -12.9376 10.9316 13.5531 -34.4782 -13.0116 -34.7484 -41.3733 TIMING: 5552000 CPU: 14557.9, 0.00257224/step Wall: 14557.9, 0.00257224/step, 3.17815 hours remaining, 209.613281 MB of memory in use. ENERGY: 5552000 655.6036 1908.7234 1804.9397 108.1737 -213312.1488 18138.7922 0.0000 0.0000 34701.1104 -155994.8057 300.4102 -190695.9162 -155907.4278 298.4034 -138.3348 -105.1180 561562.5211 -3.6528 -3.6606 LDB: ============= START OF LOAD BALANCING ============== 14561.9 LDB: ============== END OF LOAD BALANCING =============== 14561.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14561.9 LDB: ============= START OF LOAD BALANCING ============== 14562.1 LDB: Largest compute 5785 load 0.024589 is 20.5% of average load 0.119763 LDB: Average compute 0.001358 is 1.1% of average load 0.119763 LDB: TIME 14562.1 LOAD: AVG 0.119763 MAX 0.164179 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 14562.1 LOAD: AVG 0.119763 MAX 0.164179 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: TIME 14562.1 LOAD: AVG 0.119763 MAX 0.164179 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: ============== END OF LOAD BALANCING =============== 14562.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14562.1 PRESSURE: 5553000 -75.5234 65.0184 66.3987 65.0175 -156.091 -25.5595 66.3987 -25.5565 -10.0039 GPRESSURE: 5553000 -17.9187 42.6387 150.088 150.193 -116.116 56.9185 18.5932 2.58484 -9.08623 PRESSAVG: 5553000 21.5503 15.0752 1.02084 15.0752 9.86786 20.8248 1.02082 20.8248 -18.2831 GPRESSAVG: 5553000 21.8822 15.0556 0.845003 15.3157 9.874 21.0121 1.28497 20.3618 -18.4081 TIMING: 5553000 CPU: 14560.4, 0.00257676/step Wall: 14560.4, 0.00257676/step, 3.18301 hours remaining, 208.589844 MB of memory in use. ENERGY: 5553000 610.0142 1899.0128 1813.2125 100.3784 -213355.9480 18206.1100 0.0000 0.0000 34706.7350 -156020.4851 300.4589 -190727.2201 -155918.5753 298.5929 -80.5394 -47.7070 561962.0803 4.3784 4.4494 PRESSURE: 5554000 -193.593 52.4346 88.633 52.434 0.274179 139.127 88.632 139.128 -137.425 GPRESSURE: 5554000 -169.414 127.593 151.012 -55.9828 23.6494 166.594 5.43981 163 -92.7476 PRESSAVG: 5554000 3.02068 -12.2557 5.46325 -12.2557 -19.8396 -30.7508 5.46324 -30.7508 36.2426 GPRESSAVG: 5554000 3.01711 -12.438 5.2032 -12.466 -19.6932 -31.167 5.09145 -30.4296 36.1446 TIMING: 5554000 CPU: 14563, 0.00256916/step Wall: 14563, 0.00256916/step, 3.17292 hours remaining, 208.789062 MB of memory in use. ENERGY: 5554000 658.4541 1878.0086 1789.0170 107.0343 -212837.8785 18220.3530 0.0000 0.0000 34406.0773 -155778.9342 297.8561 -190185.0115 -155689.5228 298.5047 -110.2478 -79.5039 564823.2810 6.4745 6.4895 PRESSURE: 5555000 -158.341 57.0403 -123.291 57.0399 -138.922 -82.4725 -123.29 -82.4715 -101.855 GPRESSURE: 5555000 -144.734 14.2921 -79.8099 105.892 -123.11 -44.6646 -114.299 -109.04 -22.8925 PRESSAVG: 5555000 -11.9623 10.4309 -2.54203 10.4308 0.3323 -13.0415 -2.54198 -13.0415 15.4202 GPRESSAVG: 5555000 -11.7217 10.7717 -2.19821 10.3664 0.297123 -13.0398 -2.09416 -13.119 15.2931 TIMING: 5555000 CPU: 14565.6, 0.00257404/step Wall: 14565.6, 0.00257404/step, 3.17823 hours remaining, 208.789062 MB of memory in use. ENERGY: 5555000 632.9126 1833.0674 1815.2913 108.5898 -212945.5272 18063.2471 0.0000 0.0000 34407.1999 -156085.2191 297.8658 -190492.4190 -155997.7510 298.4439 -133.0391 -96.9120 561801.9500 1.2634 1.2895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5555000 WRITING COORDINATES TO RESTART FILE AT STEP 5555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5556000 146.709 -17.3292 -150.473 -17.3305 25.2068 27.0663 -150.473 27.0671 211.452 GPRESSURE: 5556000 176.964 -25.847 -48.9245 40.2545 94.1196 112.529 -138.89 -60.8955 222.47 PRESSAVG: 5556000 -21.8087 -21.003 20.5378 -21.003 -8.49188 -23.0604 20.5378 -23.0604 33.3954 GPRESSAVG: 5556000 -22.1177 -20.8643 20.2805 -21.0327 -8.35269 -23.0922 19.9439 -23.2686 33.6461 TIMING: 5556000 CPU: 14569.8, 0.00424163/step Wall: 14569.8, 0.00424163/step, 5.23605 hours remaining, 208.789062 MB of memory in use. ENERGY: 5556000 644.4356 1870.1328 1830.9410 100.4092 -213362.4486 18375.9509 0.0000 0.0000 34531.8704 -156008.7088 298.9451 -190540.5792 -155906.7476 298.3879 127.7891 164.5178 560039.0400 1.0316 1.0586 LDB: ============= START OF LOAD BALANCING ============== 14573.8 LDB: ============== END OF LOAD BALANCING =============== 14573.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14573.8 LDB: ============= START OF LOAD BALANCING ============== 14574.1 LDB: Largest compute 5785 load 0.024572 is 20.5% of average load 0.119808 LDB: Average compute 0.001361 is 1.1% of average load 0.119808 LDB: TIME 14574.1 LOAD: AVG 0.119808 MAX 0.166017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 14574.1 LOAD: AVG 0.119808 MAX 0.166017 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 14574.1 LOAD: AVG 0.119808 MAX 0.166017 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14574.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14574.1 PRESSURE: 5557000 223.559 132.873 -125.909 132.874 182.968 -43.4773 -125.908 -43.4764 35.4098 GPRESSURE: 5557000 285.762 78.6576 -138.071 173.503 202.342 -100.806 -45.6342 12.4065 48.7607 PRESSAVG: 5557000 -0.355113 5.99896 -28.3249 5.99898 31.4669 -15.0923 -28.3249 -15.0924 -16.2965 GPRESSAVG: 5557000 -0.338471 5.63589 -28.1406 5.93842 31.1973 -15.0996 -28.28 -14.6775 -16.236 TIMING: 5557000 CPU: 14572.4, 0.00258519/step Wall: 14572.4, 0.00258519/step, 3.19055 hours remaining, 209.671875 MB of memory in use. ENERGY: 5557000 635.2379 1965.5738 1827.5935 122.5877 -213311.5115 18431.2418 0.0000 0.0000 34631.7389 -155697.5378 299.8096 -190329.2767 -155599.0751 299.3721 147.3125 178.9548 561904.7198 4.9384 4.8743 PRESSURE: 5558000 34.734 -108.467 99.9502 -108.466 144.414 -83.0464 99.9497 -83.0457 192.65 GPRESSURE: 5558000 114.224 -82.9322 73.0331 -95.9135 100.07 -81.3173 123.338 -63.7385 254.329 PRESSAVG: 5558000 18.1322 12.6571 1.90031 12.6571 -31.2868 19.8521 1.90034 19.8522 11.4034 GPRESSAVG: 5558000 18.3679 13.0264 1.4619 12.7718 -30.9546 20.2815 2.25691 19.7525 11.1234 TIMING: 5558000 CPU: 14575, 0.00257978/step Wall: 14575, 0.00257978/step, 3.18316 hours remaining, 209.671875 MB of memory in use. ENERGY: 5558000 624.1560 1968.7864 1811.6808 122.3287 -213428.1986 18361.4454 0.0000 0.0000 34710.9332 -155828.8681 300.4952 -190539.8013 -155740.2870 299.3243 123.9327 156.2077 561985.2159 -0.5837 -0.4878 PRESSURE: 5559000 -87.827 30.9736 65.6849 30.973 -199.6 28.8863 65.6853 28.8859 -209.142 GPRESSURE: 5559000 -59.7097 -1.85257 43.8496 29.477 -201.587 42.7901 -22.1207 47.7407 -151.215 PRESSAVG: 5559000 -0.834567 5.44786 1.91503 5.44786 16.6373 0.986915 1.91506 0.986946 -21.8227 GPRESSAVG: 5559000 -0.94477 5.65397 2.0119 4.91539 16.8486 0.973233 1.69055 0.901183 -21.9265 TIMING: 5559000 CPU: 14577.6, 0.00257472/step Wall: 14577.6, 0.00257472/step, 3.17621 hours remaining, 209.671875 MB of memory in use. ENERGY: 5559000 669.3056 1826.2091 1850.2871 111.5302 -212982.8107 18066.1726 0.0000 0.0000 34519.4506 -155939.8555 298.8375 -190459.3062 -155844.1928 299.0249 -165.5231 -137.5038 563763.8822 -2.0067 -2.0075 PRESSURE: 5560000 1.24717 -8.27538 -13.8996 -8.27494 -13.796 -40.6099 -13.899 -40.6104 -212.296 GPRESSURE: 5560000 29.5881 41.7956 24.2267 -88.9105 17.2419 -42.4931 30.4076 28.2208 -180.893 PRESSAVG: 5560000 31.3171 -30.6567 33.0952 -30.6566 -22.5741 -16.7113 33.0952 -16.7113 -26.365 GPRESSAVG: 5560000 31.3824 -30.8786 33.1903 -30.504 -22.6892 -16.7204 33.1278 -16.6494 -26.4091 TIMING: 5560000 CPU: 14580.1, 0.0025717/step Wall: 14580.1, 0.0025717/step, 3.17176 hours remaining, 209.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5560000 631.8545 1920.2621 1821.5496 99.5241 -212682.9326 17958.7732 0.0000 0.0000 34618.5902 -155632.3790 299.6958 -190250.9692 -155538.8838 298.7905 -74.9482 -44.6877 561211.2720 -5.8740 -5.9053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5560000 WRITING COORDINATES TO RESTART FILE AT STEP 5560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14584.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14584.2 LDB: =============== DONE WITH MIGRATION ================ 14584.2 LDB: ============= START OF LOAD BALANCING ============== 14584.5 LDB: Largest compute 5785 load 0.024233 is 20.2% of average load 0.119772 LDB: Average compute 0.001358 is 1.1% of average load 0.119772 LDB: TIME 14584.5 LOAD: AVG 0.119772 MAX 0.163851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 14584.5 LOAD: AVG 0.119772 MAX 0.163851 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 14584.5 LOAD: AVG 0.119772 MAX 0.163851 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: ============== END OF LOAD BALANCING =============== 14584.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14584.5 PRESSURE: 5561000 167.771 136.608 102.75 136.609 58.3279 -92.0339 102.749 -92.0343 288.819 GPRESSURE: 5561000 204.186 209.307 203.625 71.3792 66.8771 -101.708 77.7354 -85.4315 337.752 PRESSAVG: 5561000 23.7703 9.95072 23.7402 9.95074 2.07986 11.4359 23.7402 11.4359 -21.4483 GPRESSAVG: 5561000 23.6649 9.93083 23.6692 10.2415 2.05416 11.3198 23.5726 11.5017 -21.4239 TIMING: 5561000 CPU: 14582.8, 0.00266167/step Wall: 14582.8, 0.00266167/step, 3.28199 hours remaining, 209.101562 MB of memory in use. ENERGY: 5561000 665.2632 1865.7905 1836.7062 110.8797 -213460.2222 18453.8536 0.0000 0.0000 34671.5391 -155856.1899 300.1542 -190527.7290 -155761.6973 299.0854 171.6393 202.9385 560205.9744 1.4673 1.4317 PRESSURE: 5562000 -186.486 168.289 57.7777 168.289 -250.192 102.617 57.7778 102.619 26.0674 GPRESSURE: 5562000 -177.897 154.932 124.648 202.98 -151.817 201.035 -12.6232 75.0073 24.9754 PRESSAVG: 5562000 -7.15611 14.7709 7.83827 14.7709 15.591 29.4464 7.83826 29.4464 11.0057 GPRESSAVG: 5562000 -7.22696 14.6205 7.57445 14.8113 15.6468 29.4864 8.27452 29.2241 11.026 TIMING: 5562000 CPU: 14585.4, 0.00256966/step Wall: 14585.4, 0.00256966/step, 3.16782 hours remaining, 209.101562 MB of memory in use. ENERGY: 5562000 654.9641 1916.5900 1823.8069 102.2428 -212989.6269 17941.0755 0.0000 0.0000 34435.4876 -156115.4599 298.1107 -190550.9476 -156019.1929 299.1924 -136.8702 -101.5796 561024.5229 6.4802 6.4820 PRESSURE: 5563000 -47.0005 -30.5882 -50.5058 -30.5888 -0.425082 92.7512 -50.5053 92.7519 -265.153 GPRESSURE: 5563000 30.9094 -62.2088 -49.7599 -52.8868 17.3397 75.9647 -3.11969 52.0804 -271.651 PRESSAVG: 5563000 -11.9812 29.3602 -20.1207 29.3602 13.6102 2.28734 -20.1208 2.28732 -10.1002 GPRESSAVG: 5563000 -11.8358 29.1304 -20.2342 29.595 13.5069 2.12951 -20.7082 2.71924 -10.2911 TIMING: 5563000 CPU: 14587.9, 0.00256822/step Wall: 14587.9, 0.00256822/step, 3.16533 hours remaining, 209.101562 MB of memory in use. ENERGY: 5563000 614.9484 1880.6155 1853.8973 100.3076 -213160.2903 18238.0200 0.0000 0.0000 34509.0613 -155963.4402 298.7476 -190472.5015 -155870.9484 298.4585 -104.1927 -74.4673 562966.5752 -2.8237 -2.8733 PRESSURE: 5564000 125.987 -66.5252 2.20491 -66.5249 194.97 48.4913 2.20527 48.4909 73.6527 GPRESSURE: 5564000 125.504 -75.1906 -13.7543 -151.866 222.977 18.7226 21.1704 39.8601 142.743 PRESSAVG: 5564000 -38.2099 -24.3743 -30.1263 -24.3744 41.5072 18.0537 -30.1264 18.0537 -5.21453 GPRESSAVG: 5564000 -38.2699 -23.8867 -30.0331 -24.5242 41.4792 18.5716 -29.7004 17.7176 -5.1074 TIMING: 5564000 CPU: 14590.5, 0.00256751/step Wall: 14590.5, 0.00256751/step, 3.16374 hours remaining, 209.101562 MB of memory in use. ENERGY: 5564000 640.4617 1871.4567 1839.3607 110.8999 -213140.4294 18485.4469 0.0000 0.0000 34418.1356 -155774.6679 297.9604 -190192.8035 -155676.4065 298.8705 131.5363 163.7412 561498.1274 -0.6391 -0.6327 LDB: ============= START OF LOAD BALANCING ============== 14594.5 LDB: ============== END OF LOAD BALANCING =============== 14594.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14594.5 LDB: ============= START OF LOAD BALANCING ============== 14594.8 LDB: Largest compute 5785 load 0.024047 is 20.1% of average load 0.119820 LDB: Average compute 0.001362 is 1.1% of average load 0.119820 LDB: TIME 14594.8 LOAD: AVG 0.11982 MAX 0.166521 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 14594.8 LOAD: AVG 0.11982 MAX 0.166521 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: TIME 14594.8 LOAD: AVG 0.11982 MAX 0.166521 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14594.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14594.8 PRESSURE: 5565000 -186.372 -135.193 5.47556 -135.193 124.39 -167.277 5.47628 -167.278 147.83 GPRESSURE: 5565000 -109.54 -166.009 -34.2304 -109.838 144.835 -176.195 36.4014 -144.778 145.406 PRESSAVG: 5565000 15.577 2.80345 2.65737 2.80344 26.3641 -24.5182 2.65736 -24.5183 -42.4462 GPRESSAVG: 5565000 15.5305 2.76918 2.70637 2.55363 26.2463 -25.0077 2.91661 -24.4035 -42.311 TIMING: 5565000 CPU: 14593.1, 0.00258253/step Wall: 14593.1, 0.00258253/step, 3.18154 hours remaining, 209.871094 MB of memory in use. ENERGY: 5565000 642.6560 1929.8446 1826.8155 116.2778 -212660.2465 18246.3892 0.0000 0.0000 34406.5612 -155491.7021 297.8602 -189898.2634 -155393.2852 299.7019 28.6159 60.2339 562469.0079 -0.1684 -0.1781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5565000 WRITING COORDINATES TO RESTART FILE AT STEP 5565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5566000 -30.3387 -109.348 73.1853 -109.348 36.2836 -26.1131 73.1851 -26.1138 134.728 GPRESSURE: 5566000 -13.0565 -182.28 74.9723 -44.461 110.593 5.17745 80.3456 -88.0386 139.36 PRESSAVG: 5566000 2.46859 -9.39547 -24.3256 -9.39549 -21.2882 13.5658 -24.3256 13.5658 11.474 GPRESSAVG: 5566000 2.59479 -9.05778 -24.761 -9.42921 -21.3041 13.5085 -24.8127 13.3746 11.1937 TIMING: 5566000 CPU: 14595.7, 0.00258825/step Wall: 14595.7, 0.00258825/step, 3.18787 hours remaining, 210.074219 MB of memory in use. ENERGY: 5566000 662.5115 1930.3444 1835.0109 117.3103 -212753.1544 18140.4502 0.0000 0.0000 34812.9800 -155254.5472 301.3786 -190067.5272 -155155.9124 300.0849 46.8909 78.9653 562162.2180 -2.4485 -2.5052 PRESSURE: 5567000 6.06481 219.29 30.2585 219.29 156.242 -79.4813 30.2593 -79.4818 43.5098 GPRESSURE: 5567000 53.9796 159.401 31.9416 197.147 129.822 -41.9361 1.24313 -147.525 115.742 PRESSAVG: 5567000 -21.9504 -2.16908 -18.5875 -2.16908 6.55345 31.3081 -18.5875 31.3081 37.7858 GPRESSAVG: 5567000 -22.2491 -2.58525 -18.0575 -1.81445 6.73643 30.9683 -18.9564 31.5779 37.7079 TIMING: 5567000 CPU: 14598.2, 0.00257693/step Wall: 14598.2, 0.00257693/step, 3.17321 hours remaining, 210.074219 MB of memory in use. ENERGY: 5567000 608.1385 1873.9028 1839.4232 109.6496 -212693.8673 18233.3194 0.0000 0.0000 34805.5379 -155223.8957 301.3142 -190029.4336 -155137.1157 300.7229 68.6055 99.8477 563960.1494 7.4629 7.3984 PRESSURE: 5568000 -208.33 -159.869 55.4172 -159.867 -194.741 17.6708 55.4171 17.6705 -123.981 GPRESSURE: 5568000 -180.586 -200.956 -12.8837 -121.864 -165.524 -2.4477 66.7059 27.2132 -72.1627 PRESSAVG: 5568000 -20.0014 -8.28711 -10.971 -8.28711 -1.81433 -3.96609 -10.971 -3.9661 20.0581 GPRESSAVG: 5568000 -19.9836 -8.07731 -11.6809 -8.70644 -1.96372 -4.05054 -10.4295 -4.20675 19.9289 TIMING: 5568000 CPU: 14600.8, 0.00256435/step Wall: 14600.8, 0.00256435/step, 3.157 hours remaining, 210.074219 MB of memory in use. ENERGY: 5568000 644.4746 1929.9449 1813.5790 105.4513 -212864.7254 18223.4048 0.0000 0.0000 34465.0138 -155682.8570 298.3663 -190147.8708 -155598.0353 300.4719 -175.6840 -139.4243 562455.5590 -0.5859 -0.6728 LDB: ============= START OF LOAD BALANCING ============== 14604.8 LDB: ============== END OF LOAD BALANCING =============== 14604.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14604.8 LDB: ============= START OF LOAD BALANCING ============== 14605.1 LDB: Largest compute 5785 load 0.023576 is 19.7% of average load 0.119832 LDB: Average compute 0.001365 is 1.1% of average load 0.119832 LDB: TIME 14605.1 LOAD: AVG 0.119832 MAX 0.165617 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 14605.1 LOAD: AVG 0.119832 MAX 0.165617 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 14605.1 LOAD: AVG 0.119832 MAX 0.165617 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: ============== END OF LOAD BALANCING =============== 14605.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14605.1 PRESSURE: 5569000 -124.191 -1.22777 93.2732 -1.22841 -115.191 -3.56426 93.2733 -3.56391 -15.987 GPRESSURE: 5569000 -124.783 -71.005 148.013 24.7537 -81.7523 20.7347 57.4183 -82.0957 49.0449 PRESSAVG: 5569000 11.1511 1.43265 4.40234 1.43264 23.5364 9.43269 4.40231 9.4327 -28.7714 GPRESSAVG: 5569000 11.0684 1.00435 4.80419 2.01402 23.6078 9.78572 4.33094 9.37137 -28.7711 TIMING: 5569000 CPU: 14603.4, 0.00257647/step Wall: 14603.4, 0.00257647/step, 3.1712 hours remaining, 210.382812 MB of memory in use. ENERGY: 5569000 624.1091 1908.2937 1823.9060 97.7246 -212848.3101 18096.4278 0.0000 0.0000 34619.2451 -155678.6039 299.7015 -190297.8489 -155583.7889 299.2362 -85.1228 -52.4968 561888.9880 1.9720 1.9684 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5570000 WRITING COORDINATES TO RESTART FILE AT STEP 5570000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5570000 189.412 160.549 -183.631 160.55 30.004 -24.6383 -183.632 -24.6393 76.0846 GPRESSURE: 5570000 203.566 132.798 -163.029 112.52 86.4363 -47.6664 -139.85 4.92157 106.803 PRESSAVG: 5570000 13.9857 13.5797 -6.33743 13.5797 4.24776 5.2464 -6.33741 5.24645 -5.92 GPRESSAVG: 5570000 14.1889 13.4639 -6.81325 13.3337 4.11406 5.25363 -6.22158 5.24851 -5.60322 TIMING: 5570000 CPU: 14606, 0.0026292/step Wall: 14606, 0.0026292/step, 3.23538 hours remaining, 210.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5570000 613.0953 1846.5033 1811.0003 107.4886 -213187.4897 18208.8059 0.0000 0.0000 34621.1183 -155979.4780 299.7177 -190600.5963 -155885.7028 298.6880 98.5001 132.2683 560480.2526 4.1045 4.2333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5570000 WRITING VELOCITIES TO RESTART FILE AT STEP 5570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5571000 190.28 63.2082 40.8351 63.2074 112.401 42.426 40.835 42.4252 -69.4932 GPRESSURE: 5571000 144.706 102.522 -17.0688 84.4827 161.913 -36.3868 -1.98133 58.3924 26.9609 PRESSAVG: 5571000 5.5928 44.7694 -2.50312 44.7694 28.8224 14.0124 -2.50317 14.0123 -18.3422 GPRESSAVG: 5571000 5.56719 44.5606 -2.14528 45.254 29.3637 13.5859 -2.40777 13.9527 -18.6914 TIMING: 5571000 CPU: 14608.6, 0.00257231/step Wall: 14608.6, 0.00257231/step, 3.16466 hours remaining, 210.585938 MB of memory in use. ENERGY: 5571000 633.2454 1905.7953 1811.3892 101.7167 -213139.2509 18340.7663 0.0000 0.0000 34102.1198 -156244.2182 295.2247 -190346.3380 -156151.1832 297.8262 77.7292 111.1933 560745.8586 5.3576 5.4132 PRESSURE: 5572000 246.049 -37.1256 64.8794 -37.1255 -103.46 87.333 64.8805 87.3326 -116.991 GPRESSURE: 5572000 295.307 -92.3176 36.9591 -28.0997 -74.7425 134.987 114.87 87.646 -91.3988 PRESSAVG: 5572000 -28.4184 -10.0016 -24.0576 -10.0016 32.9004 -43.6347 -24.0576 -43.6347 -22.1901 GPRESSAVG: 5572000 -28.1588 -9.77641 -24.1575 -10.4064 32.5765 -43.4353 -24.2415 -43.2543 -21.9608 TIMING: 5572000 CPU: 14611.2, 0.00256797/step Wall: 14611.2, 0.00256797/step, 3.1586 hours remaining, 210.585938 MB of memory in use. ENERGY: 5572000 628.3832 1970.1237 1837.2717 117.8928 -213244.1447 18159.6483 0.0000 0.0000 34486.0928 -156044.7324 298.5488 -190530.8252 -155943.0991 298.0735 8.5327 43.0552 561234.5636 -5.9027 -5.8477 LDB: ============= START OF LOAD BALANCING ============== 14615.2 LDB: ============== END OF LOAD BALANCING =============== 14615.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14615.2 LDB: ============= START OF LOAD BALANCING ============== 14615.4 LDB: Largest compute 5785 load 0.023858 is 19.9% of average load 0.119843 LDB: Average compute 0.001359 is 1.1% of average load 0.119843 LDB: TIME 14615.4 LOAD: AVG 0.119843 MAX 0.168646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 14615.4 LOAD: AVG 0.119843 MAX 0.168646 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 14615.4 LOAD: AVG 0.119843 MAX 0.168646 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14615.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14615.4 PRESSURE: 5573000 -190.946 -25.7356 231.695 -25.7355 3.18281 -30.6426 231.693 -30.6426 227.842 GPRESSURE: 5573000 -104.965 18.2973 281.197 -127.419 66.0418 -54.6793 206.724 -11.8153 184.128 PRESSAVG: 5573000 8.06969 -11.4156 13.9474 -11.4156 -11.4137 -6.9473 13.9474 -6.94733 23.9255 GPRESSAVG: 5573000 8.22456 -11.7134 14.0878 -11.5079 -11.3932 -7.07274 14.021 -7.03399 23.8124 TIMING: 5573000 CPU: 14613.7, 0.00258433/step Wall: 14613.7, 0.00258433/step, 3.17801 hours remaining, 207.875000 MB of memory in use. ENERGY: 5573000 629.4497 1863.5915 1816.6970 114.5590 -213846.2752 18605.9332 0.0000 0.0000 34591.4613 -156224.5835 299.4609 -190816.0449 -156117.3011 298.5330 13.3596 48.4017 563349.3926 6.8605 6.8813 PRESSURE: 5574000 -118.82 216.967 -37.0178 216.967 57.331 -40.0028 -37.0197 -40.002 -249.091 GPRESSURE: 5574000 -89.9808 215.312 -80.3788 120.876 65.4966 -8.05249 -35.0686 -88.0592 -182.981 PRESSAVG: 5574000 13.9811 -2.73716 1.62422 -2.73715 25.6471 1.54367 1.6242 1.5437 -21.92 GPRESSAVG: 5574000 13.553 -2.85223 1.63625 -2.23353 26.0649 1.8357 2.03639 1.21634 -21.8537 TIMING: 5574000 CPU: 14616.3, 0.00256535/step Wall: 14616.3, 0.00256535/step, 3.15396 hours remaining, 207.875000 MB of memory in use. ENERGY: 5574000 650.6636 1890.0824 1829.7520 103.8992 -213383.9070 18258.2770 0.0000 0.0000 34715.8579 -155935.3749 300.5378 -190651.2328 -155839.4365 298.2966 -103.5265 -69.1551 563331.9543 5.9027 5.9214 PRESSURE: 5575000 -43.2093 -15.1711 -95.3917 -15.1721 139.26 13.4585 -95.3915 13.4581 69.5724 GPRESSURE: 5575000 39.9611 5.9131 -149.095 -53.9629 143.168 34.0594 -33.4055 -19.39 79.0166 PRESSAVG: 5575000 18.6135 20.7827 -20.2564 20.7827 -22.1116 -44.8971 -20.2564 -44.8971 14.8935 GPRESSAVG: 5575000 18.9821 20.5768 -20.1153 20.4687 -22.324 -45.1873 -20.328 -44.7642 14.6768 TIMING: 5575000 CPU: 14618.9, 0.00256198/step Wall: 14618.9, 0.00256198/step, 3.1491 hours remaining, 207.875000 MB of memory in use. ENERGY: 5575000 627.6342 1854.2073 1874.5894 106.7875 -213148.5253 18313.9121 0.0000 0.0000 34689.1401 -155682.2548 300.3066 -190371.3949 -155588.5328 299.1936 55.2076 87.3820 562275.2584 3.7984 3.7783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5575000 WRITING COORDINATES TO RESTART FILE AT STEP 5575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5576000 334.213 15.5771 -10.5076 15.5783 58.9655 11.9038 -10.5067 11.9035 -10.0103 GPRESSURE: 5576000 353.076 6.20883 -49.0693 -2.13886 80.0852 -16.5711 -4.01035 128.248 42.4087 PRESSAVG: 5576000 46.3872 7.50596 12.7355 7.50592 -19.0781 -17.1593 12.7355 -17.1593 -10.0028 GPRESSAVG: 5576000 46.1657 7.85168 12.584 7.828 -19.174 -17.4537 12.7603 -16.3426 -9.872 TIMING: 5576000 CPU: 14621.4, 0.00258498/step Wall: 14621.4, 0.00258498/step, 3.17666 hours remaining, 207.875000 MB of memory in use. ENERGY: 5576000 638.0630 1917.3686 1795.6771 109.6352 -213095.7603 18370.9004 0.0000 0.0000 34471.5574 -155792.5586 298.4229 -190264.1160 -155704.5479 298.9114 127.7229 158.5232 560855.8250 5.7688 5.7066 LDB: ============= START OF LOAD BALANCING ============== 14625.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14625.5 LDB: =============== DONE WITH MIGRATION ================ 14625.5 LDB: ============= START OF LOAD BALANCING ============== 14625.7 LDB: Largest compute 5785 load 0.023610 is 19.7% of average load 0.119791 LDB: Average compute 0.001362 is 1.1% of average load 0.119791 LDB: TIME 14625.7 LOAD: AVG 0.119791 MAX 0.162416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 14625.7 LOAD: AVG 0.119791 MAX 0.162416 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 14625.7 LOAD: AVG 0.119791 MAX 0.162416 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: ============== END OF LOAD BALANCING =============== 14625.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14625.7 PRESSURE: 5577000 -433.033 137.556 -121.182 137.555 -22.5746 39.1328 -121.181 39.1318 84.4644 GPRESSURE: 5577000 -340.857 179.475 -175.727 127.997 -33.726 -8.89073 -138.916 130.285 115.3 PRESSAVG: 5577000 12.4258 20.6267 -15.7212 20.6267 14.4661 -14.0503 -15.7212 -14.0503 -33.0082 GPRESSAVG: 5577000 12.5246 20.5603 -15.925 20.3216 14.4638 -13.915 -16.1239 -14.5596 -33.2427 TIMING: 5577000 CPU: 14624, 0.00257949/step Wall: 14624, 0.00257949/step, 3.16919 hours remaining, 208.898438 MB of memory in use. ENERGY: 5577000 601.0565 1899.0821 1816.3407 111.3286 -212371.9677 17945.0873 0.0000 0.0000 34580.7439 -155418.3286 299.3682 -189999.0725 -155320.1496 299.6819 -123.7144 -86.4279 563138.6650 -2.0388 -2.0848 PRESSURE: 5578000 174.691 -77.5423 -42.1521 -77.5428 -123.907 -217.945 -42.1515 -217.947 -100.089 GPRESSURE: 5578000 219.786 -48.7034 58.6067 -32.9358 -113.683 -217.063 -40.7971 -182.737 -35.7509 PRESSAVG: 5578000 10.5803 -7.03601 -15.79 -7.03604 -28.5527 -4.8787 -15.79 -4.87876 30.7064 GPRESSAVG: 5578000 10.631 -6.33773 -16.0329 -7.11526 -28.6511 -4.43098 -15.23 -4.67705 30.833 TIMING: 5578000 CPU: 14626.6, 0.00257423/step Wall: 14626.6, 0.00257423/step, 3.16201 hours remaining, 209.101562 MB of memory in use. ENERGY: 5578000 599.8792 1862.8025 1829.4038 105.3549 -212686.3260 18310.3085 0.0000 0.0000 34506.9149 -155471.6622 298.7290 -189978.5771 -155376.1996 299.5183 -16.4350 23.4505 563621.3617 4.2447 4.2710 PRESSURE: 5579000 151.669 28.9493 65.1886 28.9493 -253.052 28.5664 65.1896 28.5665 -163.992 GPRESSURE: 5579000 206.731 43.1172 52.6105 29.4405 -229.77 -15.225 31.1219 67.7459 -145.364 PRESSAVG: 5579000 20.6458 21.4909 20.6257 21.4909 -24.6436 16.635 20.6257 16.635 0.766637 GPRESSAVG: 5579000 20.6386 20.9624 20.7495 21.89 -24.6921 16.2723 20.5238 16.3898 0.830323 TIMING: 5579000 CPU: 14629.2, 0.0025757/step Wall: 14629.2, 0.0025757/step, 3.1631 hours remaining, 209.101562 MB of memory in use. ENERGY: 5579000 703.3508 1886.3867 1830.3251 103.4707 -212553.4662 18115.6694 0.0000 0.0000 34597.9556 -155316.3080 299.5172 -189914.2636 -155213.7341 299.7206 -88.4584 -56.1343 563268.0732 -1.0770 -1.0744 PRESSURE: 5580000 128.3 -71.5385 -159.485 -71.5381 477.485 -17.0484 -159.485 -17.0498 -79.5224 GPRESSURE: 5580000 139.965 -125.473 -121.733 -42.3268 494.777 -11.6491 -168.382 29.4805 -2.03552 PRESSAVG: 5580000 14.3947 6.59744 27.3342 6.59739 32.8614 1.43364 27.3342 1.4336 -39.7635 GPRESSAVG: 5580000 14.0611 6.47966 26.9791 6.73663 32.9972 1.5047 27.3499 1.84698 -39.8207 TIMING: 5580000 CPU: 14631.7, 0.00256784/step Wall: 14631.7, 0.00256784/step, 3.15274 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5580000 589.6055 1887.6566 1843.3616 116.7961 -213087.3651 18501.2548 0.0000 0.0000 34767.1989 -155381.4917 300.9823 -190148.6906 -155277.9439 300.4377 175.4206 210.9021 562264.0344 2.4975 2.4125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5580000 WRITING COORDINATES TO RESTART FILE AT STEP 5580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14635.8 LDB: ============== END OF LOAD BALANCING =============== 14635.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14635.8 LDB: ============= START OF LOAD BALANCING ============== 14636 LDB: Largest compute 5796 load 0.023383 is 19.5% of average load 0.119745 LDB: Average compute 0.001361 is 1.1% of average load 0.119745 LDB: TIME 14636 LOAD: AVG 0.119745 MAX 0.164841 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.672 MB LDB: TIME 14636 LOAD: AVG 0.119745 MAX 0.164841 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: TIME 14636 LOAD: AVG 0.119745 MAX 0.164841 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14636 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14636.1 PRESSURE: 5581000 2.56577 -31.8308 49.9403 -31.8309 -119.372 148.861 49.9407 148.86 27.5945 GPRESSURE: 5581000 7.83849 -72.3984 44.3681 -74.4291 -17.7608 28.5472 29.1408 268.601 38.9767 PRESSAVG: 5581000 1.05287 -23.0773 -9.47915 -23.0773 19.5322 -13.3078 -9.47917 -13.3078 -11.1943 GPRESSAVG: 5581000 0.983004 -22.9141 -9.34757 -23.5377 19.6061 -13.3578 -9.6198 -13.3095 -11.2282 TIMING: 5581000 CPU: 14634.3, 0.00260089/step Wall: 14634.3, 0.00260089/step, 3.19259 hours remaining, 209.101562 MB of memory in use. ENERGY: 5581000 666.5656 1875.4783 1823.7890 108.2303 -212861.7805 18237.8676 0.0000 0.0000 34544.6680 -155605.1818 299.0558 -190149.8497 -155510.5451 299.8297 -29.7373 9.6848 563761.5567 3.1303 3.1203 PRESSURE: 5582000 5.20697 -194.843 155.038 -194.844 52.2682 -48.6752 155.039 -48.6746 -96.3387 GPRESSURE: 5582000 132.254 -159.566 135.291 -292.092 25.7893 -172.773 179.439 73.4335 -104.48 PRESSAVG: 5582000 -12.3212 -10.4625 5.15189 -10.4624 3.07609 -5.22202 5.15188 -5.22204 6.38615 GPRESSAVG: 5582000 -11.9808 -11.3462 5.35752 -9.94424 2.82665 -5.48703 5.06296 -4.91204 6.48536 TIMING: 5582000 CPU: 14636.9, 0.00256732/step Wall: 14636.9, 0.00256732/step, 3.15067 hours remaining, 209.101562 MB of memory in use. ENERGY: 5582000 599.8756 1850.2983 1849.1493 104.1556 -213076.0135 18056.5864 0.0000 0.0000 34768.3832 -155847.5650 300.9926 -190615.9483 -155751.8466 299.5342 -12.9545 17.8547 560106.9211 -0.9530 -0.8896 PRESSURE: 5583000 -66.141 -68.1384 -99.3189 -68.1387 52.2527 -176.072 -99.3191 -176.07 -215.114 GPRESSURE: 5583000 4.10225 -101.8 -61.9935 -24.2897 62.6713 -209.06 -134.163 -117.067 -193.338 PRESSAVG: 5583000 -6.06598 -8.26431 -38.8268 -8.26426 8.70202 21.8195 -38.8269 21.8195 -6.14057 GPRESSAVG: 5583000 -6.07146 -7.51151 -38.7813 -8.63185 8.54121 22.1811 -38.6104 21.3688 -6.18684 TIMING: 5583000 CPU: 14639.5, 0.00256482/step Wall: 14639.5, 0.00256482/step, 3.1469 hours remaining, 209.101562 MB of memory in use. ENERGY: 5583000 607.2148 1918.8377 1826.7484 112.8260 -212383.2216 17744.8523 0.0000 0.0000 34440.1093 -155732.6329 298.1507 -190172.7422 -155637.3120 298.7532 -76.3341 -42.1881 561882.6055 -1.1682 -1.2390 PRESSURE: 5584000 38.1639 75.1462 103.631 75.1454 78.5203 55.0853 103.632 55.0864 290.448 GPRESSURE: 5584000 72.7707 64.2461 140.04 25.3998 73.5675 59.34 102.136 39.4747 364.629 PRESSAVG: 5584000 -9.12025 10.4797 16.9421 10.4797 2.3332 -0.577177 16.9421 -0.577171 3.53145 GPRESSAVG: 5584000 -9.19111 10.5854 17.0923 10.4691 2.16055 -0.361866 16.7814 -0.954436 3.38273 TIMING: 5584000 CPU: 14642.1, 0.00257535/step Wall: 14642.1, 0.00257535/step, 3.1591 hours remaining, 209.101562 MB of memory in use. ENERGY: 5584000 650.5637 1837.1975 1832.1759 109.4616 -213216.0746 18500.9889 0.0000 0.0000 34440.8422 -155844.8448 298.1570 -190285.6870 -155754.6252 298.8569 135.7107 170.3223 562422.1486 -1.0852 -1.2159 LDB: ============= START OF LOAD BALANCING ============== 14646.1 LDB: ============== END OF LOAD BALANCING =============== 14646.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14646.1 LDB: ============= START OF LOAD BALANCING ============== 14646.3 LDB: Largest compute 5796 load 0.022749 is 19.0% of average load 0.119754 LDB: Average compute 0.001359 is 1.1% of average load 0.119754 LDB: TIME 14646.3 LOAD: AVG 0.119754 MAX 0.167955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 14646.3 LOAD: AVG 0.119754 MAX 0.167955 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: TIME 14646.3 LOAD: AVG 0.119754 MAX 0.167955 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: ============== END OF LOAD BALANCING =============== 14646.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14646.3 PRESSURE: 5585000 -89.3017 -29.8549 58.7842 -29.8538 192.496 208.507 58.7833 208.508 35.6514 GPRESSURE: 5585000 -120.209 -18.6254 59.2107 -51.1792 283.085 194.63 50.6278 190.703 80.863 PRESSAVG: 5585000 -9.13301 -48.1241 -4.94062 -48.1242 5.14263 41.9208 -4.94064 41.9208 -2.46138 GPRESSAVG: 5585000 -9.14058 -48.4969 -4.98644 -47.9354 5.34245 41.5475 -4.93897 42.2483 -2.69405 TIMING: 5585000 CPU: 14644.6, 0.00258272/step Wall: 14644.6, 0.00258272/step, 3.16742 hours remaining, 208.078125 MB of memory in use. ENERGY: 5585000 614.5290 1871.3857 1833.9487 100.9236 -212958.9913 18280.5657 0.0000 0.0000 34383.9119 -155873.7267 297.6642 -190257.6386 -155774.2693 298.7048 46.2819 81.2462 561845.6717 -2.1506 -2.1641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5585000 WRITING COORDINATES TO RESTART FILE AT STEP 5585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5586000 144.146 49.2462 37.4612 49.246 41.774 54.624 37.4618 54.6237 406.163 GPRESSURE: 5586000 226.058 56.3338 -22.8077 65.7033 62.0506 13.6635 67.698 59.045 410.42 PRESSAVG: 5586000 21.0053 20.6255 -4.4765 20.6255 1.82724 22.19 -4.47648 22.19 -22.3414 GPRESSAVG: 5586000 21.0222 20.4413 -4.51736 20.4859 1.70065 22.2679 -4.41034 22.0339 -22.3493 TIMING: 5586000 CPU: 14647.3, 0.00268784/step Wall: 14647.3, 0.00268784/step, 3.2956 hours remaining, 208.078125 MB of memory in use. ENERGY: 5586000 603.6449 1863.2630 1790.3943 105.9962 -213510.1094 18681.5507 0.0000 0.0000 34516.9923 -155948.2680 298.8163 -190465.2603 -155849.9421 298.5924 197.3610 232.8429 561164.1837 0.1637 0.1245 PRESSURE: 5587000 331.845 -129.09 23.5465 -129.09 100.363 -58.8248 23.5472 -58.8239 302.365 GPRESSURE: 5587000 338.184 -82.8853 3.72976 -181.383 155.009 -46.7273 87.8353 -98.0914 328.751 PRESSAVG: 5587000 -14.944 -34.4838 23.1046 -34.4837 16.7933 10.6145 23.1046 10.6145 10.8413 GPRESSAVG: 5587000 -15.0311 -34.225 23.3671 -34.1109 16.7178 10.8227 23.3378 10.684 11.1444 TIMING: 5587000 CPU: 14649.9, 0.00255724/step Wall: 14649.9, 0.00255724/step, 3.13475 hours remaining, 208.078125 MB of memory in use. ENERGY: 5587000 636.7684 1910.1205 1814.9138 108.4870 -213850.0395 18817.3225 0.0000 0.0000 34478.8855 -156083.5418 298.4864 -190562.4273 -155993.9926 298.0768 244.8575 273.9811 561180.6804 4.2302 4.2771 PRESSURE: 5588000 -22.3625 -139.71 178.276 -139.71 -31.3509 -38.2926 178.277 -38.2934 353.321 GPRESSURE: 5588000 16.5807 -136.444 41.0302 -51.0241 -10.1149 -3.52034 214.014 -17.5382 400.922 PRESSAVG: 5588000 13.4509 26.8895 -24.6245 26.8895 -19.3961 -33.7154 -24.6245 -33.7154 12.5518 GPRESSAVG: 5588000 13.4805 26.3089 -25.0459 27.1557 -19.2866 -33.9573 -24.4609 -33.7566 12.5183 TIMING: 5588000 CPU: 14652.4, 0.00255741/step Wall: 14652.4, 0.00255741/step, 3.13424 hours remaining, 208.078125 MB of memory in use. ENERGY: 5588000 639.1452 1845.6370 1828.1083 112.3867 -213362.1053 18469.5614 0.0000 0.0000 34788.4668 -155678.7998 301.1664 -190467.2666 -155576.0947 299.0370 99.8692 135.7958 562874.5096 2.2022 2.2374 LDB: ============= START OF LOAD BALANCING ============== 14656.5 LDB: ============== END OF LOAD BALANCING =============== 14656.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14656.5 LDB: ============= START OF LOAD BALANCING ============== 14656.7 LDB: Largest compute 5796 load 0.023160 is 19.3% of average load 0.119727 LDB: Average compute 0.001359 is 1.1% of average load 0.119727 LDB: TIME 14656.7 LOAD: AVG 0.119727 MAX 0.164081 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 14656.7 LOAD: AVG 0.119727 MAX 0.164081 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 14656.7 LOAD: AVG 0.119727 MAX 0.164081 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14656.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14656.7 PRESSURE: 5589000 -175.78 -20.3266 -49.0418 -20.3272 -295.074 -9.55623 -49.0428 -9.55534 -55.688 GPRESSURE: 5589000 -159.598 -13.0018 -22.2846 -2.22707 -254.579 -82.2323 -42.9273 -21.7962 -19.3465 PRESSAVG: 5589000 -28.1523 -0.00631658 1.45971 -0.00632685 18.5235 8.20336 1.45971 8.20337 0.550605 GPRESSAVG: 5589000 -28.1343 0.281349 1.74409 -0.314708 18.406 8.42407 1.25234 8.10077 0.590787 TIMING: 5589000 CPU: 14655, 0.00257837/step Wall: 14655, 0.00257837/step, 3.15921 hours remaining, 209.871094 MB of memory in use. ENERGY: 5589000 668.0122 1901.5216 1850.0994 101.6952 -212467.9369 17769.6732 0.0000 0.0000 34533.6185 -155643.3169 298.9602 -190176.9354 -155545.5570 298.8668 -175.5140 -144.5079 563015.5327 -3.0261 -3.0458 PRESSURE: 5590000 68.0976 -8.29215 38.1574 -8.29308 110.325 -96.3648 38.1576 -96.3643 -152.983 GPRESSURE: 5590000 66.4389 -55.198 48.8359 4.96622 148.528 -80.9225 34.1259 -116.688 -81.9007 PRESSAVG: 5590000 -15.7214 -11.2156 13.6203 -11.2156 12.354 8.95275 13.6203 8.95273 21.0284 GPRESSAVG: 5590000 -16.0394 -11.6451 13.3451 -10.8414 12.221 9.01211 13.9487 9.11338 21.2489 TIMING: 5590000 CPU: 14657.6, 0.00255961/step Wall: 14657.6, 0.00255961/step, 3.13552 hours remaining, 209.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5590000 652.8980 1936.4946 1819.3263 101.6480 -213108.7249 18341.4354 0.0000 0.0000 34564.7982 -155692.1244 299.2301 -190256.9226 -155593.9577 299.1649 8.4799 44.3555 560926.6464 5.8870 5.8102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5590000 WRITING COORDINATES TO RESTART FILE AT STEP 5590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5591000 -299.271 -118.504 36.6175 -118.502 -183.037 174.898 36.6169 174.895 -139.236 GPRESSURE: 5591000 -220.775 -171.053 13.0492 -63.8441 -169.806 173.56 108.381 196.609 -137.551 PRESSAVG: 5591000 48.9397 -12.5068 10.4536 -12.5068 -1.69417 -15.8755 10.4536 -15.8754 -40.85 GPRESSAVG: 5591000 48.9456 -12.4007 10.4924 -12.3669 -1.53544 -15.7482 10.2388 -15.8201 -41.0926 TIMING: 5591000 CPU: 14660.2, 0.00258495/step Wall: 14660.2, 0.00258495/step, 3.16585 hours remaining, 209.871094 MB of memory in use. ENERGY: 5591000 655.9583 1925.3919 1858.6450 98.0953 -212730.7967 17910.9502 0.0000 0.0000 34558.5495 -155723.2064 299.1760 -190281.7560 -155622.3437 299.2991 -207.1815 -176.0439 562316.3183 2.1318 2.1059 PRESSURE: 5592000 -27.2524 25.1688 29.8877 25.168 14.2603 67.2602 29.8877 67.2608 365.247 GPRESSURE: 5592000 -40.0817 78.8912 103.62 72.9206 63.5533 10.8898 -20.3604 114.246 423.052 PRESSAVG: 5592000 -1.38213 -1.52018 26.1985 -1.52017 -3.39367 -5.62591 26.1985 -5.62591 5.68254 GPRESSAVG: 5592000 -1.44933 -1.35578 26.3902 -1.94827 -3.18321 -5.62482 26.165 -5.59927 5.58054 TIMING: 5592000 CPU: 14662.7, 0.0025607/step Wall: 14662.7, 0.0025607/step, 3.13544 hours remaining, 209.871094 MB of memory in use. ENERGY: 5592000 607.5705 1912.0675 1804.0590 114.2690 -213056.6639 18388.6328 0.0000 0.0000 34708.8731 -155521.1920 300.4774 -190230.0651 -155417.3521 299.6065 117.4182 148.8413 561508.6670 0.3022 0.3160 LDB: ============= START OF LOAD BALANCING ============== 14666.7 LDB: ============== END OF LOAD BALANCING =============== 14666.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14666.7 LDB: ============= START OF LOAD BALANCING ============== 14667 LDB: Largest compute 5796 load 0.023159 is 19.3% of average load 0.119816 LDB: Average compute 0.001360 is 1.1% of average load 0.119816 LDB: TIME 14667 LOAD: AVG 0.119816 MAX 0.166212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.16 MB LDB: TIME 14667 LOAD: AVG 0.119816 MAX 0.166212 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: TIME 14667 LOAD: AVG 0.119816 MAX 0.166212 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: ============== END OF LOAD BALANCING =============== 14667 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14667 PRESSURE: 5593000 -232.639 -7.83605 -52.4577 -7.83531 210.734 0.565273 -52.456 0.565629 -67.7776 GPRESSURE: 5593000 -193.003 15.5504 -50.0466 87.0828 269.881 -15.8905 -81.5067 -44.0774 -70.7763 PRESSAVG: 5593000 29.7613 1.06876 38.4731 1.06875 13.0969 -21.2534 38.4731 -21.2534 -16.462 GPRESSAVG: 5593000 29.7632 1.1461 38.2202 1.17633 12.8282 -20.9612 38.1728 -21.345 -16.6806 TIMING: 5593000 CPU: 14665.3, 0.0025785/step Wall: 14665.3, 0.0025785/step, 3.15651 hours remaining, 208.589844 MB of memory in use. ENERGY: 5593000 681.8389 1921.4653 1815.7651 104.1137 -212845.6313 18233.6214 0.0000 0.0000 34789.9198 -155298.9071 301.1790 -190088.8269 -155204.3000 300.0334 -29.8943 2.0337 562040.3336 8.7988 8.6369 PRESSURE: 5594000 -316.004 -40.8421 89.0703 -40.8423 -103.993 52.0216 89.0699 52.0234 -202.089 GPRESSURE: 5594000 -281.235 -33.7126 121.305 -48.0372 -46.3348 15.8388 71.7223 52.9742 -200.405 PRESSAVG: 5594000 -1.51193 43.8638 -19.3359 43.8639 37.0298 29.5104 -19.3359 29.5105 -13.887 GPRESSAVG: 5594000 -1.7278 43.8887 -19.427 43.8041 36.8239 29.354 -18.8638 29.9239 -13.7004 TIMING: 5594000 CPU: 14667.9, 0.00256582/step Wall: 14667.9, 0.00256582/step, 3.14028 hours remaining, 208.589844 MB of memory in use. ENERGY: 5594000 657.8685 1883.4343 1862.6090 102.7315 -211942.4508 17707.9585 0.0000 0.0000 34414.8648 -155312.9843 297.9321 -189727.8491 -155210.3148 300.5643 -207.3621 -175.9917 562511.4159 7.2103 7.1319 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5595000 WRITING COORDINATES TO RESTART FILE AT STEP 5595000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5595000 -190.134 9.6429 -84.0994 9.64336 -150.734 25.876 -84.1006 25.8747 20.0459 GPRESSURE: 5595000 -132.656 -25.5933 -57.5151 71.8064 -106.349 -14.3037 -79.4789 77.8583 20.4279 PRESSAVG: 5595000 -0.429188 -21.9205 6.79 -21.9205 8.86299 -23.4463 6.79001 -23.4463 6.51046 GPRESSAVG: 5595000 -0.232377 -22.2315 6.71443 -21.9574 8.76291 -23.1712 6.71544 -23.7786 6.48359 TIMING: 5595000 CPU: 14672.1, 0.00421283/step Wall: 14672.1, 0.00421283/step, 5.15487 hours remaining, 208.589844 MB of memory in use. ENERGY: 5595000 662.6480 1902.9590 1845.8005 118.2029 -212813.2420 17954.0353 0.0000 0.0000 34524.7433 -155804.8530 298.8834 -190329.5964 -155710.8535 300.0187 -106.9406 -72.8592 560743.0539 4.9814 5.0047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5595000 WRITING VELOCITIES TO RESTART FILE AT STEP 5595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5596000 -155.335 -9.0121 58.4121 -9.01141 -303.478 -119.679 58.4133 -119.68 65.628 GPRESSURE: 5596000 -92.4071 31.1639 110.27 -44.6597 -286.339 -136.449 112.952 -155.224 83.5519 PRESSAVG: 5596000 -14.7259 23.1904 29.1626 23.1904 -0.610764 -24.5613 29.1626 -24.5613 -0.637762 GPRESSAVG: 5596000 -14.957 23.0805 29.6199 22.964 -0.511021 -24.6445 28.8733 -24.4903 -0.489016 TIMING: 5596000 CPU: 14674.7, 0.0026125/step Wall: 14674.7, 0.0026125/step, 3.19595 hours remaining, 208.589844 MB of memory in use. ENERGY: 5596000 646.3793 1888.6144 1822.8032 103.7317 -213029.0743 17906.8581 0.0000 0.0000 34642.5850 -156018.1026 299.9035 -190660.6876 -155924.2412 299.1432 -131.0617 -98.3982 562506.7136 -5.3248 -5.3190 LDB: ============= START OF LOAD BALANCING ============== 14678.7 LDB: ============== END OF LOAD BALANCING =============== 14678.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14678.7 LDB: ============= START OF LOAD BALANCING ============== 14679 LDB: Largest compute 5785 load 0.023824 is 19.9% of average load 0.119722 LDB: Average compute 0.001357 is 1.1% of average load 0.119722 LDB: TIME 14679 LOAD: AVG 0.119722 MAX 0.167039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 14679 LOAD: AVG 0.119722 MAX 0.167039 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: TIME 14679 LOAD: AVG 0.119722 MAX 0.167039 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: ============== END OF LOAD BALANCING =============== 14679 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14679 PRESSURE: 5597000 -67.5579 82.1562 95.9328 82.1562 -158.874 40.0622 95.9327 40.0598 349.644 GPRESSURE: 5597000 -35.5337 129.211 169.186 96.8324 -125.693 28.2513 102.145 66.0177 378.021 PRESSAVG: 5597000 -35.041 -15.13 10.2063 -15.13 2.06072 17.5043 10.2064 17.5042 27.3598 GPRESSAVG: 5597000 -34.8049 -14.8538 9.84581 -14.9591 2.15146 17.1482 10.5843 17.6534 27.2735 TIMING: 5597000 CPU: 14677.3, 0.00258868/step Wall: 14677.3, 0.00258868/step, 3.1661 hours remaining, 210.441406 MB of memory in use. ENERGY: 5597000 624.6173 1881.5449 1857.6166 116.5106 -213013.0214 18211.4907 0.0000 0.0000 34720.3955 -155600.8458 300.5771 -190321.2412 -155506.4416 299.3352 41.0707 72.2648 561453.2393 -1.8735 -1.7933 PRESSURE: 5598000 114.618 107.993 -103.975 107.993 99.8601 -68.4938 -103.975 -68.4934 217.712 GPRESSURE: 5598000 125.168 59.9741 -37.0839 133.257 135.368 -9.52987 -83.5816 -105.871 255.197 PRESSAVG: 5598000 13.5457 -11.9103 11.3101 -11.9103 -12.9196 -12.1942 11.3101 -12.1942 8.44302 GPRESSAVG: 5598000 13.4409 -11.4983 11.5667 -12.1802 -12.8363 -11.9489 10.8816 -12.0914 8.47511 TIMING: 5598000 CPU: 14679.8, 0.00256656/step Wall: 14679.8, 0.00256656/step, 3.13834 hours remaining, 210.441406 MB of memory in use. ENERGY: 5598000 639.4297 1915.4353 1823.3766 122.3820 -213003.2780 18348.2045 0.0000 0.0000 34578.9021 -155575.5478 299.3522 -190154.4499 -155479.5465 299.8322 144.0632 171.9110 561415.4120 3.0230 3.0266 PRESSURE: 5599000 197.141 -104.787 -28.7662 -104.788 -21.4284 23.4535 -28.766 23.4545 206.853 GPRESSURE: 5599000 160.078 -185.048 -45.3724 -48.4838 37.5341 21.9363 30.195 69.9833 282.229 PRESSAVG: 5599000 23.3175 -0.454831 -0.570749 -0.454822 5.44588 -0.271183 -0.570719 -0.271197 -14.2363 GPRESSAVG: 5599000 23.3477 -0.517234 -0.924298 -0.279966 5.13265 -0.614656 -0.0354388 -0.564368 -13.9277 TIMING: 5599000 CPU: 14682.4, 0.00257408/step Wall: 14682.4, 0.00257408/step, 3.14682 hours remaining, 210.441406 MB of memory in use. ENERGY: 5599000 651.1347 1938.0330 1838.6981 103.4064 -213357.7243 18548.7714 0.0000 0.0000 34526.6060 -155751.0746 298.8995 -190277.6807 -155658.4642 299.9429 127.5218 159.9470 563612.8007 4.8424 4.8509 PRESSURE: 5600000 -190.883 9.92934 -135.214 9.92945 -8.13485 -11.3612 -135.215 -11.361 -100.731 GPRESSURE: 5600000 -149.282 -33.9607 -157.86 109.582 -10.8378 -26.3506 -193.019 -22.5393 -44.0432 PRESSAVG: 5600000 -22.4833 -2.17707 14.1289 -2.17713 -6.40773 2.01207 14.129 2.01206 40.5139 GPRESSAVG: 5600000 -22.2521 -1.74421 14.3197 -2.45223 -6.39942 1.63816 13.5436 2.06323 40.0099 TIMING: 5600000 CPU: 14685, 0.00258072/step Wall: 14685, 0.00258072/step, 3.15422 hours remaining, 210.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5600000 668.6460 1893.1336 1858.8331 107.4523 -213002.0604 18134.4295 0.0000 0.0000 34704.5787 -155634.9871 300.4402 -190339.5658 -155541.8263 298.8473 -99.9163 -68.0544 562383.3220 3.8743 3.7861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5600000 WRITING COORDINATES TO RESTART FILE AT STEP 5600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14689.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14689.1 LDB: =============== DONE WITH MIGRATION ================ 14689.1 LDB: ============= START OF LOAD BALANCING ============== 14689.3 LDB: Largest compute 5796 load 0.023899 is 19.9% of average load 0.119863 LDB: Average compute 0.001360 is 1.1% of average load 0.119863 LDB: TIME 14689.4 LOAD: AVG 0.119863 MAX 0.164771 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.227 MB LDB: TIME 14689.4 LOAD: AVG 0.119863 MAX 0.164771 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: TIME 14689.4 LOAD: AVG 0.119863 MAX 0.164771 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14689.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14689.4 PRESSURE: 5601000 307.61 94.1959 -36.4701 94.1952 -68.4905 63.9358 -36.4704 63.9363 -25.3637 GPRESSURE: 5601000 275.283 54.9211 -10.7788 164.898 -28.2922 -3.91676 -91.0207 92.7092 56.7138 PRESSAVG: 5601000 5.2299 11.0492 -2.9565 11.0492 -7.34196 6.78228 -2.95649 6.78228 21.206 GPRESSAVG: 5601000 4.8862 10.9114 -3.45792 11.3939 -7.20747 7.47414 -2.53745 6.92605 21.3546 TIMING: 5601000 CPU: 14687.7, 0.00264902/step Wall: 14687.7, 0.00264902/step, 3.23695 hours remaining, 208.898438 MB of memory in use. ENERGY: 5601000 615.4558 1907.7312 1823.0455 105.3011 -212866.4444 18168.9988 0.0000 0.0000 34529.8523 -155716.0597 298.9276 -190245.9120 -155627.7324 299.5945 71.2519 101.2350 562091.1412 6.3646 6.3444 PRESSURE: 5602000 233.738 -5.16641 38.3534 -5.16579 46.9543 54.094 38.3538 54.0945 -15.1094 GPRESSURE: 5602000 243.4 -26.1528 51.0323 -0.342729 48.094 89.5877 46.4268 19.8092 63.5486 PRESSAVG: 5602000 9.68381 16.5776 5.83541 16.5776 -4.68587 35.6192 5.83543 35.6191 2.91017 GPRESSAVG: 5602000 9.87184 16.6248 6.36502 16.4139 -4.38617 35.6323 5.90588 35.7423 2.71895 TIMING: 5602000 CPU: 14690.2, 0.00256463/step Wall: 14690.2, 0.00256463/step, 3.13312 hours remaining, 208.898438 MB of memory in use. ENERGY: 5602000 659.1269 1881.2852 1849.9846 112.2271 -212954.0048 18213.1768 0.0000 0.0000 34432.2246 -155805.9796 298.0824 -190238.2042 -155705.8415 299.2632 88.5276 118.3477 561097.2051 2.6360 2.7349 PRESSURE: 5603000 -30.156 14.5819 3.65898 14.5826 19.7114 20.3172 3.66017 20.3163 -121.371 GPRESSURE: 5603000 -0.858861 104.713 87.1099 83.6007 66.626 5.9663 -67.828 125.761 -103.312 PRESSAVG: 5603000 -24.1863 21.8218 -3.35802 21.8218 53.9169 16.6523 -3.35802 16.6523 -23.1597 GPRESSAVG: 5603000 -23.8887 21.7512 -3.48316 21.7773 53.5773 16.9039 -3.6272 16.2396 -23.1618 TIMING: 5603000 CPU: 14692.8, 0.00257431/step Wall: 14692.8, 0.00257431/step, 3.14423 hours remaining, 208.898438 MB of memory in use. ENERGY: 5603000 658.8815 1904.4221 1842.4583 126.1967 -212917.6229 18178.5560 0.0000 0.0000 34547.9798 -155659.1285 299.0845 -190207.1083 -155567.8980 298.8559 -43.9385 -12.5150 562950.2158 2.1903 2.1756 PRESSURE: 5604000 35.5942 37.6138 65.235 37.6141 -354.655 215.231 65.2344 215.231 4.81556 GPRESSURE: 5604000 75.2652 109.761 17.8682 -76.7119 -327.906 266.158 37.7545 246.961 30.0665 PRESSAVG: 5604000 4.47873 -4.08707 10.6605 -4.0871 5.23516 24.5667 10.6605 24.5667 0.516456 GPRESSAVG: 5604000 4.287 -4.19698 10.5723 -3.98646 5.46098 23.5504 10.6448 24.9576 0.485633 TIMING: 5604000 CPU: 14695.4, 0.0025737/step Wall: 14695.4, 0.0025737/step, 3.14277 hours remaining, 208.898438 MB of memory in use. ENERGY: 5604000 655.2700 1890.3602 1828.6352 101.2282 -213121.0283 18114.1298 0.0000 0.0000 34531.2928 -156000.1120 298.9401 -190531.4049 -155902.8764 299.3524 -104.7485 -74.1915 562240.9864 3.4101 3.4112 LDB: ============= START OF LOAD BALANCING ============== 14699.4 LDB: ============== END OF LOAD BALANCING =============== 14699.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14699.4 LDB: ============= START OF LOAD BALANCING ============== 14699.6 LDB: Largest compute 5796 load 0.022134 is 18.5% of average load 0.119799 LDB: Average compute 0.001356 is 1.1% of average load 0.119799 LDB: TIME 14699.6 LOAD: AVG 0.119799 MAX 0.16505 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.723 MB LDB: TIME 14699.6 LOAD: AVG 0.119799 MAX 0.16505 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: TIME 14699.6 LOAD: AVG 0.119799 MAX 0.16505 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14699.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14699.6 PRESSURE: 5605000 -119.125 90.445 112.155 90.4437 -113.352 96.7986 112.155 96.7994 204.07 GPRESSURE: 5605000 -61.4348 93.4334 144.809 88.2085 -81.488 85.1093 20.7541 87.7839 213.626 PRESSAVG: 5605000 -7.1563 15.5121 16.3103 15.512 -32.3701 11.969 16.3103 11.969 33.3744 GPRESSAVG: 5605000 -6.96919 15.8666 16.3818 15.1006 -32.4775 12.1097 16.2871 12.0552 33.1632 TIMING: 5605000 CPU: 14697.9, 0.00257589/step Wall: 14697.9, 0.00257589/step, 3.14473 hours remaining, 209.921875 MB of memory in use. ENERGY: 5605000 658.0808 1898.3784 1818.5159 92.6603 -212429.5757 18042.1405 0.0000 0.0000 34710.9597 -155208.8401 300.4954 -189919.7997 -155114.0332 299.5028 -9.4687 23.5678 563018.8824 -2.0507 -2.0945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5605000 WRITING COORDINATES TO RESTART FILE AT STEP 5605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5606000 -141.158 63.6219 162.132 63.6216 -109.331 -95.7099 162.133 -95.7083 -21.1219 GPRESSURE: 5606000 -113.177 50.6362 179.556 140.472 -107.345 -237.579 151.863 0.164951 47.825 PRESSAVG: 5606000 -16.8108 22.1911 -1.5657 22.1911 -25.1622 -12.8985 -1.56573 -12.8986 45.6424 GPRESSAVG: 5606000 -17.0299 22.0829 -1.50825 22.3157 -25.2863 -12.8303 -1.14658 -12.86 45.9881 TIMING: 5606000 CPU: 14700.5, 0.00259159/step Wall: 14700.5, 0.00259159/step, 3.16318 hours remaining, 210.046875 MB of memory in use. ENERGY: 5606000 649.2285 1901.3751 1875.6785 112.6332 -212834.8830 18152.1476 0.0000 0.0000 34665.6002 -155478.2200 300.1028 -190143.8202 -155387.4285 300.4061 -90.5373 -57.5660 563214.4655 1.2231 1.2240 PRESSURE: 5607000 -216.683 160.032 -92.7766 160.033 -180.696 119.006 -92.7776 119.005 106.012 GPRESSURE: 5607000 -169.101 116.426 -132.25 108.239 -135.105 159.533 -29.1442 105.752 116.584 PRESSAVG: 5607000 -12.3225 -19.4436 -5.88252 -19.4436 19.0184 27.6848 -5.88256 27.6848 6.66864 GPRESSAVG: 5607000 -12.1013 -19.5923 -5.74017 -20.0965 19.0008 28.0364 -6.46087 27.3217 6.60487 TIMING: 5607000 CPU: 14703.1, 0.00257855/step Wall: 14703.1, 0.00257855/step, 3.14655 hours remaining, 210.046875 MB of memory in use. ENERGY: 5607000 610.4053 1922.2732 1811.1258 107.5193 -212898.2244 17973.2809 0.0000 0.0000 34715.2025 -155758.4174 300.5322 -190473.6199 -155661.1949 299.4451 -97.1222 -62.5409 560577.5028 4.4548 4.5014 PRESSURE: 5608000 -27.0393 -113.968 62.6559 -113.969 -303.24 82.6928 62.6555 82.6921 -161.426 GPRESSURE: 5608000 26.5976 -239.429 56.1621 -137.064 -284.406 5.9188 59.3133 131.943 -135.976 PRESSAVG: 5608000 3.927 -39.0848 -35.8868 -39.0848 -27.5105 -5.93937 -35.8868 -5.9394 35.0658 GPRESSAVG: 5608000 3.91805 -39.0156 -36.1006 -38.8029 -27.0638 -6.31978 -35.4416 -5.85839 34.9536 TIMING: 5608000 CPU: 14705.7, 0.00257518/step Wall: 14705.7, 0.00257518/step, 3.14172 hours remaining, 210.046875 MB of memory in use. ENERGY: 5608000 637.4108 1900.3074 1829.6593 103.3454 -212435.2969 17867.7550 0.0000 0.0000 34495.3523 -155601.4667 298.6289 -190096.8190 -155512.5808 299.3083 -163.9017 -131.2616 562274.2160 3.8274 3.9360 LDB: ============= START OF LOAD BALANCING ============== 14709.7 LDB: ============== END OF LOAD BALANCING =============== 14709.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14709.7 LDB: ============= START OF LOAD BALANCING ============== 14710 LDB: Largest compute 5796 load 0.022299 is 18.6% of average load 0.119803 LDB: Average compute 0.001364 is 1.1% of average load 0.119803 LDB: TIME 14710 LOAD: AVG 0.119803 MAX 0.162859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.949 MB LDB: TIME 14710 LOAD: AVG 0.119803 MAX 0.162859 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.953 MB LDB: TIME 14710 LOAD: AVG 0.119803 MAX 0.162859 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.953 MB LDB: ============== END OF LOAD BALANCING =============== 14710 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14710 PRESSURE: 5609000 264.288 191.725 125.036 191.725 -42.9545 -17.3444 125.035 -17.3438 165.014 GPRESSURE: 5609000 263.506 204.006 128.776 239.455 -13.8423 -22.7147 67.5431 63.1093 229.81 PRESSAVG: 5609000 10.7651 7.95085 10.2069 7.95082 -9.82584 26.9722 10.2068 26.9721 -13.2818 GPRESSAVG: 5609000 10.9509 7.71339 10.8588 8.21283 -10.2852 26.8029 9.60665 27.2884 -13.1696 TIMING: 5609000 CPU: 14708.3, 0.00257977/step Wall: 14708.3, 0.00257977/step, 3.1466 hours remaining, 207.980469 MB of memory in use. ENERGY: 5609000 659.3629 1898.5290 1849.2036 97.4698 -212657.4278 18180.6448 0.0000 0.0000 34575.1507 -155397.0671 299.3197 -189972.2178 -155310.8032 299.4822 128.7825 159.8245 560853.1109 -4.1142 -4.1680 PRESSURE: 5610000 -289.346 -15.231 27.9024 -15.2305 83.2945 -61.5512 27.9028 -61.551 72.56 GPRESSURE: 5610000 -261.479 -55.5986 114.257 3.59342 130.749 -17.5683 45.0819 -78.5722 93.7938 PRESSAVG: 5610000 -9.72807 26.3164 25.0692 26.3164 14.8266 15.1675 25.0692 15.1675 0.514288 GPRESSAVG: 5610000 -9.68876 26.1671 24.6588 26.3107 14.9646 15.4071 25.5521 14.6662 0.703155 TIMING: 5610000 CPU: 14710.8, 0.00257253/step Wall: 14710.8, 0.00257253/step, 3.13706 hours remaining, 208.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5610000 647.1867 1902.7693 1861.2611 99.8829 -212835.6917 18068.6248 0.0000 0.0000 34618.9798 -155636.9870 299.6992 -190255.9669 -155544.7304 299.5122 -44.4973 -12.3123 559888.6727 1.8709 1.9930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5610000 WRITING COORDINATES TO RESTART FILE AT STEP 5610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5611000 -274.168 -51.607 -85.2394 -51.6057 -244.789 -68.5047 -85.2387 -68.5045 -294.053 GPRESSURE: 5611000 -216.762 3.05105 -4.7977 -100.476 -210.339 -114.944 -7.56168 -55.1469 -292.386 PRESSAVG: 5611000 -41.9972 -26.4792 12.7464 -26.4792 -2.67353 -10.0461 12.7464 -10.046 42.4588 GPRESSAVG: 5611000 -41.9397 -26.5255 13.2824 -26.4327 -2.49681 -9.84238 12.6636 -10.1647 42.4955 TIMING: 5611000 CPU: 14713.5, 0.00262674/step Wall: 14713.5, 0.00262674/step, 3.20243 hours remaining, 208.183594 MB of memory in use. ENERGY: 5611000 653.6289 1880.2209 1835.4833 111.6441 -212057.0482 17672.4110 0.0000 0.0000 34152.6795 -155750.9806 295.6624 -189903.6601 -155658.0594 299.8541 -271.0031 -239.8289 562200.3827 -0.7373 -0.6470 PRESSURE: 5612000 236.216 117.262 -122.062 117.263 -223.144 -58.7689 -122.064 -58.7683 77.4936 GPRESSURE: 5612000 235.959 142.602 -128.878 31.1 -141.612 -134.983 -93.8577 -14.6317 99.5136 PRESSAVG: 5612000 16.1103 13.0048 22.1475 13.0048 -9.49893 -10.6439 22.1475 -10.6439 11.9899 GPRESSAVG: 5612000 16.35 13.1243 21.9639 12.2717 -9.31768 -10.8623 22.0954 -10.2091 11.7196 TIMING: 5612000 CPU: 14716, 0.0025661/step Wall: 14716, 0.0025661/step, 3.12779 hours remaining, 208.183594 MB of memory in use. ENERGY: 5612000 633.1960 1900.1049 1852.7429 110.6853 -212780.1291 18151.2093 0.0000 0.0000 34458.6409 -155673.5498 298.3111 -190132.1907 -155581.1534 299.1600 30.1885 64.6201 561820.1337 6.2004 6.2506 LDB: ============= START OF LOAD BALANCING ============== 14720 LDB: ============== END OF LOAD BALANCING =============== 14720 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14720 LDB: ============= START OF LOAD BALANCING ============== 14720.3 LDB: Largest compute 5785 load 0.021348 is 17.8% of average load 0.119811 LDB: Average compute 0.001367 is 1.1% of average load 0.119811 LDB: TIME 14720.3 LOAD: AVG 0.119811 MAX 0.163623 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.465 MB LDB: TIME 14720.3 LOAD: AVG 0.119811 MAX 0.163623 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: TIME 14720.3 LOAD: AVG 0.119811 MAX 0.163623 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: ============== END OF LOAD BALANCING =============== 14720.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14720.3 PRESSURE: 5613000 258.505 -35.3187 -75.2376 -35.3193 56.0782 -16.8857 -75.2375 -16.8864 -199.274 GPRESSURE: 5613000 345.019 -41.9397 30.678 -44.5555 55.6014 -47.6809 -156.929 -74.4709 -184.318 PRESSAVG: 5613000 23.2839 -6.22365 -7.93973 -6.22371 -17.0165 28.7275 -7.93972 28.7275 -7.51389 GPRESSAVG: 5613000 23.2442 -6.39391 -8.17107 -5.77129 -17.333 28.7615 -8.2882 28.4736 -7.13501 TIMING: 5613000 CPU: 14718.6, 0.00257721/step Wall: 14718.6, 0.00257721/step, 3.14062 hours remaining, 209.160156 MB of memory in use. ENERGY: 5613000 627.6934 1897.4306 1822.4100 110.1396 -213299.7271 18330.5637 0.0000 0.0000 34670.6135 -155840.8763 300.1462 -190511.4899 -155743.9753 299.2261 38.4364 72.1008 562380.7616 -0.4155 -0.4079 PRESSURE: 5614000 6.60262 -133.123 -22.1353 -133.123 69.1632 23.7981 -22.1368 23.798 134.883 GPRESSURE: 5614000 15.3734 -182.799 -0.655379 -63.3322 136.439 48.0354 -13.2392 68.7135 163.194 PRESSAVG: 5614000 -4.23127 -23.5627 9.97836 -23.5627 6.27498 -45.9625 9.97835 -45.9625 -8.47439 GPRESSAVG: 5614000 -4.49847 -23.2921 10.0242 -23.7812 6.46155 -45.8012 10.5208 -45.319 -8.49066 TIMING: 5614000 CPU: 14721.2, 0.00255319/step Wall: 14721.2, 0.00255319/step, 3.11064 hours remaining, 209.160156 MB of memory in use. ENERGY: 5614000 652.2437 1819.7100 1829.2926 106.4662 -213114.1862 18256.3814 0.0000 0.0000 34526.6346 -155923.4577 298.8997 -190450.0923 -155824.7694 298.9910 70.2163 105.0024 561871.3370 -2.1436 -2.1759 PRESSURE: 5615000 -192.979 46.5378 190.87 46.5381 338.951 16.5246 190.87 16.5244 -60.5604 GPRESSURE: 5615000 -134.729 38.7529 159.793 45.1692 369.663 85.9402 187.937 31.0857 -55.4147 PRESSAVG: 5615000 -19.1061 22.8193 25.9852 22.8194 10.1229 -26.7599 25.9852 -26.7599 13.0224 GPRESSAVG: 5615000 -18.997 22.9883 25.7976 22.8486 10.0642 -26.5651 25.7075 -26.8673 12.8807 TIMING: 5615000 CPU: 14723.7, 0.00256151/step Wall: 14723.7, 0.00256151/step, 3.12006 hours remaining, 209.160156 MB of memory in use. ENERGY: 5615000 678.0339 1864.2856 1829.0596 103.8870 -213223.3089 18338.7567 0.0000 0.0000 34406.1959 -156003.0901 297.8571 -190409.2860 -155915.5073 298.2480 28.4704 59.8397 560710.4385 1.3464 1.3159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5615000 WRITING COORDINATES TO RESTART FILE AT STEP 5615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5616000 -45.4177 16.3891 -6.57216 16.3877 -161.952 66.532 -6.57099 66.5338 -149.34 GPRESSURE: 5616000 2.50299 23.3751 -69.3062 42.3866 -158.587 82.8526 -14.0946 62.8478 -111.848 PRESSAVG: 5616000 15.6762 11.7559 -4.23288 11.756 14.3382 -7.2914 -4.23287 -7.29143 -22.4539 GPRESSAVG: 5616000 15.4477 11.5111 -3.96546 12.1068 14.6366 -7.59945 -4.44103 -7.52501 -22.4438 TIMING: 5616000 CPU: 14726.3, 0.00261881/step Wall: 14726.3, 0.00261881/step, 3.18912 hours remaining, 209.160156 MB of memory in use. ENERGY: 5616000 653.4337 1904.7046 1826.3285 121.8055 -212685.8728 17989.7242 0.0000 0.0000 34477.6856 -155712.1908 298.4760 -190189.8764 -155617.1726 298.6598 -118.9033 -89.3106 562636.5569 2.5202 2.5468 LDB: ============= START OF LOAD BALANCING ============== 14730.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14730.4 LDB: =============== DONE WITH MIGRATION ================ 14730.4 LDB: ============= START OF LOAD BALANCING ============== 14730.6 LDB: Largest compute 5796 load 0.021967 is 18.3% of average load 0.119816 LDB: Average compute 0.001366 is 1.1% of average load 0.119816 LDB: TIME 14730.6 LOAD: AVG 0.119816 MAX 0.160977 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 14730.6 LOAD: AVG 0.119816 MAX 0.160977 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: TIME 14730.6 LOAD: AVG 0.119816 MAX 0.160977 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14730.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14730.6 PRESSURE: 5617000 139.143 -27.0749 -178.522 -27.0755 298.504 -149.988 -178.523 -149.988 360.774 GPRESSURE: 5617000 221.887 10.4925 -104.54 -23.303 300.827 -237.529 -155.02 -95.2771 386.286 PRESSAVG: 5617000 0.312097 -17.0017 -19.9664 -17.0017 2.96716 -12.9345 -19.9664 -12.9346 -4.34111 GPRESSAVG: 5617000 0.317364 -16.789 -19.8641 -17.4333 2.78841 -13.0428 -19.6137 -13.2974 -4.03637 TIMING: 5617000 CPU: 14728.9, 0.00257132/step Wall: 14728.9, 0.00257132/step, 3.13058 hours remaining, 208.898438 MB of memory in use. ENERGY: 5617000 621.8674 1834.4117 1849.3050 98.8889 -213093.4714 18543.6483 0.0000 0.0000 34674.0794 -155471.2707 300.1762 -190145.3500 -155380.2512 299.7957 266.1405 303.0000 560398.3088 -0.3540 -0.3102 PRESSURE: 5618000 177.71 -103.415 33.5735 -103.416 -72.3366 -156.771 33.5754 -156.77 60.5197 GPRESSURE: 5618000 185.525 -100.38 34.1132 -55.603 -81.9413 -164.332 35.0487 -172.992 158.828 PRESSAVG: 5618000 3.0746 -1.77208 2.89474 -1.77206 3.43132 22.1805 2.89473 22.1805 4.58313 GPRESSAVG: 5618000 3.30791 -1.75956 2.49509 -2.11774 3.33203 22.534 2.8795 22.2556 4.60204 TIMING: 5618000 CPU: 14731.5, 0.00255417/step Wall: 14731.5, 0.00255416/step, 3.10899 hours remaining, 208.898438 MB of memory in use. ENERGY: 5618000 627.7135 1848.7480 1813.0177 104.2143 -212978.9823 18212.9631 0.0000 0.0000 34897.7065 -155474.6193 302.1121 -190372.3258 -155380.5744 300.4240 55.2977 87.4705 562190.0578 3.6964 3.7473 PRESSURE: 5619000 147.6 -36.3988 68.4093 -36.3982 33.4022 41.2792 68.4087 41.2798 113.051 GPRESSURE: 5619000 203.635 -31.6046 27.4119 -66.1686 36.8227 -47.1444 70.696 96.331 132.739 PRESSAVG: 5619000 17.0076 -20.1741 14.6001 -20.1741 -39.4159 -37.5224 14.6001 -37.5224 23.1773 GPRESSAVG: 5619000 17.063 -20.4643 14.7492 -20.1549 -39.2375 -37.5785 14.9172 -37.5746 22.9359 TIMING: 5619000 CPU: 14734, 0.00256456/step Wall: 14734, 0.00256456/step, 3.12093 hours remaining, 208.898438 MB of memory in use. ENERGY: 5619000 615.1065 1910.8397 1810.0811 100.5668 -212955.7190 18214.3415 0.0000 0.0000 34855.7064 -155449.0771 301.7485 -190304.7835 -155358.1426 299.7661 98.0177 124.3988 561897.3831 0.2563 0.2538 PRESSURE: 5620000 -107.236 80.5485 125.091 80.5483 239.973 74.1558 125.091 74.1551 -128.251 GPRESSURE: 5620000 -62.4924 69.6666 120.639 181.533 191.368 90.9615 89.7114 86.7903 -22.8249 PRESSAVG: 5620000 12.9386 -11.5626 22.2989 -11.5625 -18.2424 7.63459 22.2989 7.63454 -15.3592 GPRESSAVG: 5620000 13.0244 -11.6242 22.5681 -11.4228 -18.0414 7.32553 21.6772 8.26556 -15.4316 TIMING: 5620000 CPU: 14736.6, 0.00256356/step Wall: 14736.6, 0.00256356/step, 3.119 hours remaining, 208.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5620000 647.6338 1905.6614 1805.3800 113.5806 -212859.3288 18238.8813 0.0000 0.0000 34798.5485 -155349.6430 301.2537 -190148.1915 -155258.7088 299.6434 1.4951 35.3501 562039.2507 -6.8876 -6.8162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5620000 WRITING COORDINATES TO RESTART FILE AT STEP 5620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14740.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14740.8 LDB: =============== DONE WITH MIGRATION ================ 14740.8 LDB: ============= START OF LOAD BALANCING ============== 14741.1 LDB: Largest compute 5796 load 0.022863 is 19.1% of average load 0.119816 LDB: Average compute 0.001360 is 1.1% of average load 0.119816 LDB: TIME 14741.1 LOAD: AVG 0.119816 MAX 0.161084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 14741.1 LOAD: AVG 0.119816 MAX 0.161084 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 14741.1 LOAD: AVG 0.119816 MAX 0.161084 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 14741.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14741.1 PRESSURE: 5621000 -72.2839 -54.622 70.8424 -54.6212 60.4356 7.15335 70.8427 7.15366 344.986 GPRESSURE: 5621000 0.894093 -42.6301 155.632 -54.185 66.2562 52.2359 -17.5738 -76.3993 370.047 PRESSAVG: 5621000 -7.39742 9.1187 2.75367 9.1187 -23.0257 39.2639 2.75368 39.2639 14.9128 GPRESSAVG: 5621000 -7.42919 9.17008 2.57735 8.94707 -22.8875 39.5959 2.65996 39.1208 14.8571 TIMING: 5621000 CPU: 14739.4, 0.00280101/step Wall: 14739.4, 0.00280101/step, 3.40711 hours remaining, 209.667969 MB of memory in use. ENERGY: 5621000 649.3814 1897.4353 1847.5714 108.0513 -212885.0504 18399.8620 0.0000 0.0000 34647.1570 -155335.5921 299.9431 -189982.7491 -155243.7491 300.0081 111.0460 145.7325 563821.5027 -5.1701 -5.1532 PRESSURE: 5622000 -57.9894 -105.84 86.674 -105.84 262.602 58.094 86.6741 58.0925 166.55 GPRESSURE: 5622000 -89.582 -140.297 97.1694 -90.8067 331.873 -58.2648 90.4557 112.338 227.289 PRESSAVG: 5622000 -11.1392 19.0463 -15.6728 19.0464 21.7424 14.0997 -15.6728 14.0997 -13.9611 GPRESSAVG: 5622000 -10.9943 19.2761 -15.8958 19.1084 21.9597 14.4963 -15.2242 14.2489 -14.0627 TIMING: 5622000 CPU: 14742, 0.00255908/step Wall: 14742, 0.00255908/step, 3.11213 hours remaining, 209.667969 MB of memory in use. ENERGY: 5622000 616.3252 1872.6174 1857.5001 113.5667 -212931.2321 18394.5319 0.0000 0.0000 34692.9096 -155383.7811 300.3392 -190076.6907 -155289.2276 300.3778 123.7210 156.5266 562763.5052 -1.1193 -1.0324 PRESSURE: 5623000 -205.868 70.7662 79.5435 70.7669 46.2301 -88.5444 79.5431 -88.5456 -48.1358 GPRESSURE: 5623000 -124.129 -19.0649 107.717 132.168 65.1519 -59.6374 0.86768 -59.5194 -50.7788 PRESSAVG: 5623000 33.4991 26.7005 -10.76 26.7006 13.754 10.7647 -10.76 10.7647 -27.1021 GPRESSAVG: 5623000 33.6154 26.4056 -10.9072 26.8872 13.4016 10.5794 -10.9198 10.7256 -27.0116 TIMING: 5623000 CPU: 14744.5, 0.00256868/step Wall: 14744.5, 0.00256868/step, 3.12308 hours remaining, 209.667969 MB of memory in use. ENERGY: 5623000 666.0670 1884.6628 1832.3621 97.5513 -212087.8796 17875.8060 0.0000 0.0000 34481.6426 -155249.7877 298.5102 -189731.4303 -155155.8358 300.2305 -69.2578 -36.5854 564286.7000 6.7170 6.6685 PRESSURE: 5624000 278.59 -113.893 8.17425 -113.892 58.3729 -53.0699 8.1744 -53.0711 359.456 GPRESSURE: 5624000 251.398 -89.3241 -38.2808 -124.32 143.89 -19.8101 21.3879 -114.305 390.431 PRESSAVG: 5624000 15.3318 -47.3592 7.77834 -47.3591 -27.6361 15.9312 7.77832 15.9312 0.156607 GPRESSAVG: 5624000 15.1932 -47.5762 7.68036 -47.4449 -27.4038 15.6821 8.12156 16.4192 0.341064 TIMING: 5624000 CPU: 14747.1, 0.00256336/step Wall: 14747.1, 0.00256336/step, 3.11591 hours remaining, 209.667969 MB of memory in use. ENERGY: 5624000 645.9456 1856.1550 1852.1559 105.4372 -212914.5490 18456.6284 0.0000 0.0000 34759.0788 -155239.1482 300.9120 -189998.2269 -155145.9231 300.6455 232.1393 261.9063 560823.7653 -4.0492 -3.9565 LDB: ============= START OF LOAD BALANCING ============== 14751.1 LDB: ============== END OF LOAD BALANCING =============== 14751.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14751.1 LDB: ============= START OF LOAD BALANCING ============== 14751.4 LDB: Largest compute 5796 load 0.022177 is 18.5% of average load 0.119720 LDB: Average compute 0.001356 is 1.1% of average load 0.119720 LDB: TIME 14751.4 LOAD: AVG 0.11972 MAX 0.163549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.469 MB LDB: TIME 14751.4 LOAD: AVG 0.11972 MAX 0.163549 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.469 MB LDB: TIME 14751.4 LOAD: AVG 0.11972 MAX 0.163549 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.469 MB LDB: ============== END OF LOAD BALANCING =============== 14751.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14751.4 PRESSURE: 5625000 -179.567 -167.807 47.3508 -167.807 -34.9067 21.1206 47.3507 21.1219 117.752 GPRESSURE: 5625000 -137.501 -91.931 8.08724 -184.577 35.2292 36.1439 -3.87611 52.1945 126.963 PRESSAVG: 5625000 42.5766 14.2602 -2.71074 14.2601 -54.638 -11.5651 -2.71074 -11.5651 16.9692 GPRESSAVG: 5625000 43.0601 14.7744 -2.54232 13.9773 -54.7532 -11.0073 -2.79573 -12.1512 16.9478 TIMING: 5625000 CPU: 14749.7, 0.00257557/step Wall: 14749.7, 0.00257557/step, 3.13003 hours remaining, 209.277344 MB of memory in use. ENERGY: 5625000 649.9367 1882.4505 1829.8700 107.9305 -212698.2402 18164.4066 0.0000 0.0000 34557.0413 -155506.6046 299.1630 -190063.6459 -155411.1225 300.0605 -32.2405 8.2304 562741.6186 1.6359 1.7516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5625000 WRITING COORDINATES TO RESTART FILE AT STEP 5625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5626000 113.774 -137.918 80.9069 -137.917 91.06 11.2854 80.9075 11.2847 143.929 GPRESSURE: 5626000 122.25 -139.553 38.132 -201.534 161.239 129.957 -8.80616 -38.4031 164.584 PRESSAVG: 5626000 -14.3923 5.07394 2.32574 5.07396 -34.2102 -16.7117 2.32571 -16.7116 47.4606 GPRESSAVG: 5626000 -14.5556 4.55616 2.22327 4.75269 -34.0665 -17.1741 2.20373 -16.3577 47.608 TIMING: 5626000 CPU: 14752.3, 0.00259288/step Wall: 14752.3, 0.00259288/step, 3.15035 hours remaining, 209.347656 MB of memory in use. ENERGY: 5626000 658.1900 1893.0035 1822.5122 121.9631 -212941.2698 18329.5507 0.0000 0.0000 34625.1024 -155490.9479 299.7522 -190116.0503 -155399.9418 299.4740 116.2544 149.3578 559669.2404 -0.3806 -0.3381 PRESSURE: 5627000 -56.6035 -88.838 1.58834 -88.8372 197.111 -56.5585 1.58904 -56.5575 -186.425 GPRESSURE: 5627000 -74.8864 -108.333 -43.3255 -17.6589 247.757 -87.3722 81.0755 25.4052 -122.496 PRESSAVG: 5627000 33.7378 -19.6889 -4.75108 -19.6888 -29.2897 14.4985 -4.75111 14.4985 9.49124 GPRESSAVG: 5627000 33.7889 -19.5107 -4.70022 -19.4188 -29.0917 14.5854 -4.84344 14.4539 9.25875 TIMING: 5627000 CPU: 14754.8, 0.00257795/step Wall: 14754.8, 0.00257795/step, 3.1315 hours remaining, 209.347656 MB of memory in use. ENERGY: 5627000 633.0520 1909.4563 1838.7631 108.4795 -213050.7706 18208.1025 0.0000 0.0000 34840.2353 -155512.6819 301.6146 -190352.9172 -155415.8387 300.6840 -15.3059 16.7914 562433.0358 4.6465 4.6520 PRESSURE: 5628000 12.7333 -65.896 -76.9805 -65.8955 -10.8165 168.3 -76.9802 168.299 16.6865 GPRESSURE: 5628000 77.3611 -78.001 -140.545 3.24947 26.5785 159.47 -108.249 188.463 9.03075 PRESSAVG: 5628000 -8.83338 -25.6326 -6.12145 -25.6325 10.674 -3.37479 -6.12145 -3.37478 -0.348528 GPRESSAVG: 5628000 -8.9304 -26.0622 -6.56184 -25.1113 10.4846 -3.35691 -5.80548 -3.78472 0.185138 TIMING: 5628000 CPU: 14757.4, 0.00257318/step Wall: 14757.4, 0.00257318/step, 3.12498 hours remaining, 209.347656 MB of memory in use. ENERGY: 5628000 649.3440 1885.8661 1834.5562 113.9489 -212613.2928 18219.7033 0.0000 0.0000 34628.9641 -155280.9102 299.7856 -189909.8743 -155190.0293 300.0637 6.2011 37.6568 561843.5929 0.4974 0.5798 LDB: ============= START OF LOAD BALANCING ============== 14761.4 LDB: ============== END OF LOAD BALANCING =============== 14761.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14761.4 LDB: ============= START OF LOAD BALANCING ============== 14761.7 LDB: Largest compute 5796 load 0.022490 is 18.8% of average load 0.119746 LDB: Average compute 0.001353 is 1.1% of average load 0.119746 LDB: TIME 14761.7 LOAD: AVG 0.119746 MAX 0.168788 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.449 MB LDB: TIME 14761.7 LOAD: AVG 0.119746 MAX 0.168788 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: TIME 14761.7 LOAD: AVG 0.119746 MAX 0.168788 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14761.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14761.7 PRESSURE: 5629000 -338.165 -11.6048 -243.276 -11.6053 137.003 -90.8669 -243.277 -90.8664 23.0418 GPRESSURE: 5629000 -281.155 -100.185 -228.197 -35.7704 147.001 -89.3558 -302.022 -111.924 50.2329 PRESSAVG: 5629000 4.67979 17.239 -1.3469 17.2389 2.69348 2.03076 -1.3469 2.03074 7.58782 GPRESSAVG: 5629000 4.85112 17.6179 -1.1086 16.669 2.57829 1.90832 -1.08952 2.33272 7.84427 TIMING: 5629000 CPU: 14760, 0.00259376/step Wall: 14760, 0.00259376/step, 3.14926 hours remaining, 209.472656 MB of memory in use. ENERGY: 5629000 673.5535 1850.4822 1850.3730 102.5216 -212429.1115 18108.8417 0.0000 0.0000 34515.0963 -155328.2432 298.7998 -189843.3395 -155236.4810 299.6863 -59.3733 -27.9738 562951.3237 4.9870 5.0912 PRESSURE: 5630000 79.5506 -104.89 -164.459 -104.89 113.208 -113.041 -164.459 -113.043 67.5184 GPRESSURE: 5630000 76.6976 -224.453 -92.2077 3.48452 177.942 -33.1595 -234.145 -229.497 96.3484 PRESSAVG: 5630000 -54.9066 5.43752 -21.2461 5.43754 50.6426 -25.2233 -21.2461 -25.2232 -2.34084 GPRESSAVG: 5630000 -54.9743 5.51895 -21.6327 5.92328 50.6889 -24.7639 -21.5776 -25.5467 -2.31189 TIMING: 5630000 CPU: 14762.6, 0.00257898/step Wall: 14762.6, 0.00257898/step, 3.1306 hours remaining, 209.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5630000 604.3414 1874.0706 1822.1045 96.2585 -212853.3695 18315.3951 0.0000 0.0000 34721.9832 -155419.2162 300.5909 -190141.1994 -155334.0901 300.1105 86.7591 116.9960 562517.9672 -2.2016 -2.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5630000 WRITING COORDINATES TO RESTART FILE AT STEP 5630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5631000 69.095 28.4758 69.9389 28.4763 -328.421 -32.2398 69.9387 -32.2391 82.8894 GPRESSURE: 5631000 120.988 71.6266 -1.81944 -2.58345 -300.158 57.5268 32.499 -61.6249 102.148 PRESSAVG: 5631000 -26.4939 6.55031 -5.08582 6.55032 22.8207 -14.9308 -5.08585 -14.9308 -5.51338 GPRESSAVG: 5631000 -26.3405 6.73841 -4.9638 6.41457 22.8722 -15.1265 -4.74011 -14.5618 -5.5568 TIMING: 5631000 CPU: 14765.2, 0.00267031/step Wall: 14765.2, 0.00267031/step, 3.24072 hours remaining, 209.675781 MB of memory in use. ENERGY: 5631000 597.0823 1889.9546 1842.4255 117.0022 -212467.2920 17899.3190 0.0000 0.0000 34593.1571 -155528.3512 299.4756 -190121.5083 -155431.0455 299.5255 -58.8123 -25.6739 563194.5390 -3.0622 -3.0084 PRESSURE: 5632000 29.9571 60.7733 -110.5 60.7716 -64.9394 112.025 -110.5 112.024 -278.514 GPRESSURE: 5632000 52.5821 -12.4732 -77.2232 122.013 -64.9283 73.3474 -90.9735 93.3774 -193.24 PRESSAVG: 5632000 -30.6839 -27.4938 -3.53262 -27.4938 15.6111 23.4526 -3.53266 23.4526 9.17442 GPRESSAVG: 5632000 -30.5259 -27.5508 -3.55326 -27.6374 15.7704 23.2158 -3.41394 23.2816 9.02973 TIMING: 5632000 CPU: 14767.8, 0.00257044/step Wall: 14767.8, 0.00257044/step, 3.1188 hours remaining, 209.675781 MB of memory in use. ENERGY: 5632000 671.1521 1856.2231 1823.7902 116.6629 -212908.8873 18138.7752 0.0000 0.0000 34488.9694 -155813.3145 298.5737 -190302.2838 -155720.2742 299.0137 -104.4988 -68.5286 560812.0930 -1.9661 -1.9086 LDB: ============= START OF LOAD BALANCING ============== 14771.8 LDB: ============== END OF LOAD BALANCING =============== 14771.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14771.8 LDB: ============= START OF LOAD BALANCING ============== 14772.1 LDB: Largest compute 5785 load 0.024261 is 20.3% of average load 0.119751 LDB: Average compute 0.001359 is 1.1% of average load 0.119751 LDB: TIME 14772.1 LOAD: AVG 0.119751 MAX 0.162389 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.223 MB LDB: TIME 14772.1 LOAD: AVG 0.119751 MAX 0.162389 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: TIME 14772.1 LOAD: AVG 0.119751 MAX 0.162389 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14772.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14772.1 PRESSURE: 5633000 -152.439 -145.977 42.6923 -145.977 -142.193 78.9629 42.6923 78.9642 -162.522 GPRESSURE: 5633000 -106.278 -143.516 30.3025 -93.8199 -109.984 106.213 75.7957 -7.69467 -150.993 PRESSAVG: 5633000 -4.44626 -17.1528 -7.50006 -17.1528 15.5726 28.1611 -7.50007 28.1612 -0.735292 GPRESSAVG: 5633000 -4.56714 -16.7626 -7.05969 -16.9001 15.5373 27.9947 -7.44204 27.6716 -0.620575 TIMING: 5633000 CPU: 14770.4, 0.00257816/step Wall: 14770.4, 0.00257816/step, 3.12745 hours remaining, 209.871094 MB of memory in use. ENERGY: 5633000 638.6351 1858.4523 1837.4176 110.9170 -213179.2549 18166.4438 0.0000 0.0000 34703.8548 -155863.5342 300.4339 -190567.3890 -155769.6560 298.6153 -152.3846 -122.4184 562193.8068 3.4637 3.4498 PRESSURE: 5634000 11.2902 -243.603 99.697 -243.603 112.272 83.455 99.6971 83.4553 -22.1375 GPRESSURE: 5634000 81.5849 -236.024 140.333 -330.424 120.471 57.4339 107.186 106.431 -0.845275 PRESSAVG: 5634000 19.8888 6.29246 3.12431 6.2925 -20.8791 -5.9201 3.1243 -5.92009 -4.31543 GPRESSAVG: 5634000 20.0217 6.15313 2.94925 6.42136 -20.7218 -5.41224 3.19349 -5.77786 -4.25764 TIMING: 5634000 CPU: 14773, 0.00256417/step Wall: 14773, 0.00256417/step, 3.10977 hours remaining, 209.871094 MB of memory in use. ENERGY: 5634000 621.6610 1810.8899 1830.6560 114.7596 -212912.7425 18128.3300 0.0000 0.0000 34662.0520 -155744.3940 300.0720 -190406.4460 -155651.6001 299.0767 33.8082 67.0702 561301.4541 -1.7686 -1.6526 WRITING VELOCITIES TO RESTART FILE AT STEP 5635000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5635000 WRITING COORDINATES TO RESTART FILE AT STEP 5635000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5635000 -40.0572 -37.5947 21.8321 -37.5948 49.9988 211.575 21.8323 211.574 -45.5763 GPRESSURE: 5635000 20.5257 -99.837 21.6123 14.0949 90.6264 243.64 -64.2137 185.641 -55.7558 PRESSAVG: 5635000 1.56517 -28.0757 34.2367 -28.0757 -24.2828 12.3248 34.2367 12.3248 32.7697 GPRESSAVG: 5635000 1.44395 -27.7114 34.0584 -28.2989 -24.2098 12.2939 34.0831 12.2459 32.6872 TIMING: 5635000 CPU: 14776.9, 0.00398838/step Wall: 14776.9, 0.00398838/step, 4.83592 hours remaining, 209.871094 MB of memory in use. ENERGY: 5635000 637.7873 1903.3977 1845.2232 106.0163 -213062.1871 18315.7950 0.0000 0.0000 34602.9094 -155651.0582 299.5600 -190253.9677 -155561.8616 299.5187 -11.8782 18.4654 563306.1741 3.3507 3.3071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5635000 PRESSURE: 5636000 -180.397 -67.8615 228.786 -67.862 -61.1653 -112.318 228.785 -112.318 -129.997 GPRESSURE: 5636000 -147.668 -75.2322 141.75 -105.524 12.8469 -84.277 203.094 -96.3898 -136.479 PRESSAVG: 5636000 -16.5622 -28.3692 20.7362 -28.3692 -0.771979 -5.79524 20.7362 -5.79523 19.7975 GPRESSAVG: 5636000 -16.2869 -28.8176 20.9888 -28.2908 -0.892914 -6.12209 20.5231 -5.93098 19.5689 TIMING: 5636000 CPU: 14779.5, 0.00257274/step Wall: 14779.5, 0.00257274/step, 3.11873 hours remaining, 209.871094 MB of memory in use. ENERGY: 5636000 640.3447 1850.5845 1828.4459 91.0195 -212594.8115 17923.0132 0.0000 0.0000 34507.6577 -155753.7459 298.7354 -190261.4036 -155662.1473 299.8924 -123.8530 -90.4332 563943.2298 0.8211 0.7964 LDB: ============= START OF LOAD BALANCING ============== 14783.5 LDB: ============== END OF LOAD BALANCING =============== 14783.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14783.5 LDB: ============= START OF LOAD BALANCING ============== 14783.8 LDB: Largest compute 5796 load 0.022116 is 18.5% of average load 0.119750 LDB: Average compute 0.001353 is 1.1% of average load 0.119750 LDB: TIME 14783.8 LOAD: AVG 0.11975 MAX 0.165618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.16 MB LDB: TIME 14783.8 LOAD: AVG 0.11975 MAX 0.165618 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: TIME 14783.8 LOAD: AVG 0.11975 MAX 0.165618 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14783.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14783.8 PRESSURE: 5637000 -253.772 165.35 87.1958 165.35 -264.686 -32.5508 87.196 -32.5505 25.6121 GPRESSURE: 5637000 -227.02 107.191 67.4091 223.704 -226.724 46.3495 177.491 11.1725 54.9283 PRESSAVG: 5637000 -8.34224 3.58805 -1.98945 3.58804 -16.6593 -5.84225 -1.98944 -5.84221 26.5147 GPRESSAVG: 5637000 -8.62625 4.04735 -2.10906 3.62162 -16.5609 -5.86169 -1.65213 -5.62207 26.756 TIMING: 5637000 CPU: 14782.1, 0.00257656/step Wall: 14782.1, 0.00257656/step, 3.12265 hours remaining, 209.871094 MB of memory in use. ENERGY: 5637000 626.8493 1853.4619 1847.0999 102.0420 -212935.9722 17967.0255 0.0000 0.0000 34739.6744 -155799.8192 300.7440 -190539.4936 -155691.9016 298.9306 -164.2819 -132.9386 562573.0136 0.5044 0.5230 PRESSURE: 5638000 7.3038 34.8094 -65.1997 34.8101 -131.193 177.144 -65.1993 177.144 -141.655 GPRESSURE: 5638000 74.4367 75.8948 -79.298 -84.135 -123.866 142.302 -30.0438 219.292 -124.266 PRESSAVG: 5638000 25.1969 29.9993 -13.7081 29.9992 -3.39412 1.2529 -13.7081 1.2529 -6.27956 GPRESSAVG: 5638000 25.2026 29.7999 -13.8381 29.6316 -3.37356 1.5001 -14.0279 1.16298 -6.20986 TIMING: 5638000 CPU: 14784.7, 0.00256864/step Wall: 14784.7, 0.00256864/step, 3.11233 hours remaining, 209.871094 MB of memory in use. ENERGY: 5638000 659.9710 1907.1471 1823.9265 107.0335 -212969.7202 18104.2892 0.0000 0.0000 34766.9206 -155600.4324 300.9799 -190367.3529 -155513.8323 299.3209 -88.5148 -57.8986 559575.2185 5.1744 5.2064 PRESSURE: 5639000 -212.336 8.04546 22.9688 8.0442 -127.777 132.29 22.969 132.29 -72.405 GPRESSURE: 5639000 -251.076 -109.18 32.2528 25.3285 -60.5303 143.259 91.3057 125.105 -13.4953 PRESSAVG: 5639000 -2.41694 -5.86169 -9.36534 -5.86169 -11.2772 30.3165 -9.36533 30.3165 14.8889 GPRESSAVG: 5639000 -2.65206 -6.11665 -8.68264 -5.40546 -11.1527 30.4373 -9.43657 30.5881 14.8708 TIMING: 5639000 CPU: 14787.2, 0.00257529/step Wall: 14787.2, 0.00257529/step, 3.11968 hours remaining, 209.871094 MB of memory in use. ENERGY: 5639000 639.6413 1883.2990 1847.5135 105.7376 -212850.8511 17981.8712 0.0000 0.0000 34657.5003 -155735.2881 300.0326 -190392.7884 -155645.2949 299.2294 -137.5061 -108.3673 562432.1387 0.3982 0.3553 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5640000 WRITING COORDINATES TO RESTART FILE AT STEP 5640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5640000 -234.419 33.1454 -53.6069 33.1467 -139.889 32.077 -53.606 32.078 52.9006 GPRESSURE: 5640000 -198.944 23.8174 -34.1179 -31.3034 -113.242 -8.777 -104.123 42.9266 84.4558 PRESSAVG: 5640000 25.1928 -9.60231 2.17826 -9.60233 -16.3062 25.7109 2.1783 25.7109 -13.8139 GPRESSAVG: 5640000 25.4165 -9.18019 1.64331 -9.9646 -16.14 25.5646 2.22067 25.6253 -13.8271 TIMING: 5640000 CPU: 14789.8, 0.00258451/step Wall: 14789.8, 0.00258451/step, 3.13013 hours remaining, 209.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5640000 641.0984 1902.8288 1828.8039 96.8774 -212509.3021 17863.1810 0.0000 0.0000 34712.2943 -155464.2182 300.5070 -190176.5125 -155373.7052 299.0825 -107.1357 -75.9101 561527.3051 -1.6424 -1.5168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5640000 LDB: ============= START OF LOAD BALANCING ============== 14793.8 LDB: ============== END OF LOAD BALANCING =============== 14793.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14793.9 LDB: ============= START OF LOAD BALANCING ============== 14794.1 LDB: Largest compute 5796 load 0.022143 is 18.5% of average load 0.119783 LDB: Average compute 0.001352 is 1.1% of average load 0.119783 LDB: TIME 14794.1 LOAD: AVG 0.119783 MAX 0.163684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 14794.1 LOAD: AVG 0.119783 MAX 0.163684 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.031 MB LDB: TIME 14794.1 LOAD: AVG 0.119783 MAX 0.163684 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.031 MB LDB: ============== END OF LOAD BALANCING =============== 14794.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14794.1 PRESSURE: 5641000 -74.3246 -87.6019 -194.245 -87.6029 -88.5674 15.0785 -194.245 15.0769 109.317 GPRESSURE: 5641000 -106.003 -99.9246 -172.816 -76.1902 -15.6625 -17.7944 -147.821 -16.6526 156.254 PRESSAVG: 5641000 -7.28796 11.3664 21.9129 11.3664 -28.0127 13.2778 21.9129 13.2778 28.025 GPRESSAVG: 5641000 -7.18383 11.1178 21.9266 11.4472 -28.4011 13.0463 21.9575 13.3995 28.1945 TIMING: 5641000 CPU: 14792.4, 0.00258057/step Wall: 14792.4, 0.00258057/step, 3.12464 hours remaining, 210.441406 MB of memory in use. ENERGY: 5641000 634.7560 1901.9759 1814.1554 103.8467 -212895.8965 18292.7255 0.0000 0.0000 34518.9178 -155629.5194 298.8329 -190148.4372 -155529.6924 299.6066 -17.8585 11.5297 562417.7039 -2.4252 -2.4635 PRESSURE: 5642000 241.556 7.33368 0.944635 7.33316 138.53 180.133 0.944347 180.132 237.047 GPRESSURE: 5642000 271.423 -56.6018 15.3866 50.4136 164.288 113.681 21.8998 219.451 284.284 PRESSAVG: 5642000 6.57488 17.6661 8.40918 17.6661 33.5172 24.7013 8.40919 24.7013 -3.27149 GPRESSAVG: 5642000 6.50565 17.3782 8.72421 17.9259 33.6671 24.7836 8.30678 24.5202 -3.26996 TIMING: 5642000 CPU: 14795, 0.00255822/step Wall: 14795, 0.00255822/step, 3.09686 hours remaining, 210.511719 MB of memory in use. ENERGY: 5642000 652.8043 1935.9725 1828.2797 107.2462 -212947.8303 18433.7486 0.0000 0.0000 34622.5493 -155367.2297 299.7301 -189989.7790 -155280.8903 299.9013 205.7111 239.9983 562851.3293 12.2735 12.3009 PRESSURE: 5643000 -96.8435 -0.672254 9.00876 -0.67284 -162.865 117.478 9.00842 117.477 232.082 GPRESSURE: 5643000 -24.8554 -31.474 -55.0062 -1.13476 -162.307 88.0322 79.8446 80.4409 271.009 PRESSAVG: 5643000 -12.9062 -1.79855 -27.1914 -1.79858 -18.7084 4.36714 -27.1914 4.36715 28.662 GPRESSAVG: 5643000 -12.9769 -1.70675 -27.5005 -1.72038 -18.6877 4.31276 -27.1251 4.20927 28.6313 TIMING: 5643000 CPU: 14797.5, 0.00255545/step Wall: 14797.5, 0.00255545/step, 3.09281 hours remaining, 210.511719 MB of memory in use. ENERGY: 5643000 638.8127 1887.4622 1830.1668 114.5735 -212445.7343 18026.4359 0.0000 0.0000 34636.0572 -155312.2260 299.8470 -189948.2831 -155219.6342 299.9414 -9.2089 27.9490 562320.2480 -0.9842 -1.0111 PRESSURE: 5644000 63.7102 -25.4652 -55.9367 -25.4653 -227.042 83.1781 -55.9371 83.1773 14.8764 GPRESSURE: 5644000 64.3722 -6.42159 -120.805 -47.6422 -172.559 15.982 -38.6887 42.1792 51.1138 PRESSAVG: 5644000 -10.5537 -5.36177 -7.7872 -5.36182 2.92254 -3.66611 -7.78718 -3.66611 0.122297 GPRESSAVG: 5644000 -10.498 -5.04772 -7.53795 -5.67933 2.98947 -4.19701 -8.14896 -3.51181 0.272886 TIMING: 5644000 CPU: 14800.1, 0.00256942/step Wall: 14800.1, 0.00256942/step, 3.109 hours remaining, 210.511719 MB of memory in use. ENERGY: 5644000 637.7044 1912.7279 1809.6836 96.0060 -212748.9138 17999.3865 0.0000 0.0000 34509.5752 -155783.8301 298.7520 -190293.4053 -155689.8919 299.9416 -49.4850 -19.0242 560526.0597 -2.5030 -2.4119 LDB: ============= START OF LOAD BALANCING ============== 14804.1 LDB: ============== END OF LOAD BALANCING =============== 14804.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14804.1 LDB: ============= START OF LOAD BALANCING ============== 14804.4 LDB: Largest compute 5796 load 0.021578 is 18.0% of average load 0.119689 LDB: Average compute 0.001352 is 1.1% of average load 0.119689 LDB: TIME 14804.4 LOAD: AVG 0.119689 MAX 0.164728 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 14804.4 LOAD: AVG 0.119689 MAX 0.164728 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: TIME 14804.4 LOAD: AVG 0.119689 MAX 0.164728 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14804.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14804.4 PRESSURE: 5645000 -221.845 -58.9784 -133.361 -58.9791 116.685 239.708 -133.361 239.708 48.5102 GPRESSURE: 5645000 -182.51 -145.808 -93.8318 -10.7727 168.082 308.297 -114.211 268.738 63.7439 PRESSAVG: 5645000 30.1962 -10.7401 -7.47372 -10.7401 -26.927 36.8551 -7.47375 36.8551 1.78652 GPRESSAVG: 5645000 30.5123 -10.8078 -7.7559 -10.3379 -27.0049 37.2041 -6.89937 37.12 1.86316 TIMING: 5645000 CPU: 14802.7, 0.00257316/step Wall: 14802.7, 0.00257316/step, 3.11281 hours remaining, 208.589844 MB of memory in use. ENERGY: 5645000 620.1136 1820.2643 1807.9465 101.0548 -213131.0014 18313.8257 0.0000 0.0000 34585.2673 -155882.5291 299.4073 -190467.7965 -155793.4893 298.6919 -18.8834 16.4385 562977.8991 1.6852 1.7902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5645000 WRITING COORDINATES TO RESTART FILE AT STEP 5645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5646000 -166.901 93.3457 160.671 93.3447 -167.947 144.271 160.671 144.272 -406.994 GPRESSURE: 5646000 -175.066 78.9961 146.088 100.954 -94.2843 65.1594 166.557 164.909 -382.314 PRESSAVG: 5646000 1.16456 -28.0816 -46.7445 -28.0816 -5.24064 1.50978 -46.7445 1.50979 11.3138 GPRESSAVG: 5646000 1.10334 -28.0433 -47.1812 -27.8807 -5.11268 1.36658 -46.5428 1.18475 11.1261 TIMING: 5646000 CPU: 14805.3, 0.00266735/step Wall: 14805.3, 0.00266735/step, 3.22601 hours remaining, 208.589844 MB of memory in use. ENERGY: 5646000 650.6018 1835.7800 1832.7974 107.5357 -212387.1146 17836.0657 0.0000 0.0000 34457.9509 -155666.3830 298.3051 -190124.3340 -155567.3293 299.4213 -247.2808 -217.2214 561946.9213 2.4126 2.3722 PRESSURE: 5647000 -299.178 30.591 -112.921 30.5917 -86.6147 155.206 -112.922 155.205 110.696 GPRESSURE: 5647000 -298.486 46.8547 -66.3167 64.4667 -61.0451 207.466 -140.896 112.863 163.072 PRESSAVG: 5647000 -30.3274 -8.42255 32.4638 -8.42257 30.3425 -9.32041 32.4638 -9.3205 10.5003 GPRESSAVG: 5647000 -30.3962 -8.46448 32.3619 -8.82857 30.5244 -9.17103 32.5123 -8.99294 10.486 TIMING: 5647000 CPU: 14807.9, 0.00256085/step Wall: 14807.9, 0.00256085/step, 3.09649 hours remaining, 208.589844 MB of memory in use. ENERGY: 5647000 662.4123 1856.5748 1839.3367 112.7522 -212645.6649 18107.2038 0.0000 0.0000 34630.3030 -155437.0821 299.7972 -190067.3851 -155342.8697 299.1987 -91.6992 -65.4864 563059.1331 3.5051 3.5380 PRESSURE: 5648000 -284.512 -104.139 -42.5195 -104.14 -166.234 -29.5056 -42.5187 -29.5071 -276.396 GPRESSURE: 5648000 -272.931 -41.4228 -89.2347 -243.19 -112.968 -33.6067 26.9104 -70.7174 -235.583 PRESSAVG: 5648000 -26.1961 -13.386 -1.77053 -13.386 37.1192 10.884 -1.77053 10.884 -16.9829 GPRESSAVG: 5648000 -26.3997 -12.917 -1.28499 -13.7157 37.1508 11.156 -2.10112 10.7445 -16.9412 TIMING: 5648000 CPU: 14810.5, 0.00256494/step Wall: 14810.5, 0.00256494/step, 3.10072 hours remaining, 208.589844 MB of memory in use. ENERGY: 5648000 604.9564 1849.7352 1813.4605 104.7924 -212721.4315 17960.9920 0.0000 0.0000 34698.9008 -155688.5943 300.3911 -190387.4950 -155590.7435 299.2653 -242.3808 -207.1606 564086.9787 -2.0199 -2.0634 LDB: ============= START OF LOAD BALANCING ============== 14814.5 LDB: ============== END OF LOAD BALANCING =============== 14814.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14814.5 LDB: ============= START OF LOAD BALANCING ============== 14814.7 LDB: Largest compute 5796 load 0.021379 is 17.9% of average load 0.119685 LDB: Average compute 0.001355 is 1.1% of average load 0.119685 LDB: TIME 14814.7 LOAD: AVG 0.119685 MAX 0.161662 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.348 MB LDB: TIME 14814.7 LOAD: AVG 0.119685 MAX 0.161662 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: TIME 14814.7 LOAD: AVG 0.119685 MAX 0.161662 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: ============== END OF LOAD BALANCING =============== 14814.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14814.7 PRESSURE: 5649000 -60.2384 -55.1502 -17.3553 -55.1515 -88.3047 -19.4178 -17.3543 -19.4191 -121.56 GPRESSURE: 5649000 -49.006 45.1471 109.455 -47.7114 -53.1855 -61.0924 -65.9666 47.5734 -61.4678 PRESSAVG: 5649000 -7.7422 22.8714 6.24264 22.8714 -1.99352 -18.2385 6.24264 -18.2385 1.65202 GPRESSAVG: 5649000 -7.62673 22.8561 6.13912 23.1758 -2.18179 -18.3457 6.09784 -18.6552 1.6483 TIMING: 5649000 CPU: 14813, 0.00257591/step Wall: 14813, 0.00257591/step, 3.11327 hours remaining, 208.050781 MB of memory in use. ENERGY: 5649000 653.3812 1877.2178 1849.9650 100.8717 -212746.3836 18024.2580 0.0000 0.0000 34439.9075 -155800.7824 298.1489 -190240.6899 -155716.9621 298.7064 -90.0344 -54.5531 560571.2535 -2.6946 -2.7201 PRESSURE: 5650000 -75.5157 -119.37 -87.3474 -119.371 -71.746 -80.1953 -87.3475 -80.197 -211.829 GPRESSURE: 5650000 -75.7256 -143.63 -23.7636 -106.032 -14.2506 -89.3847 -114.954 -70.0631 -179.597 PRESSAVG: 5650000 -15.0175 -16.7653 -24.3064 -16.7653 17.9689 -0.712217 -24.3064 -0.71222 -14.7043 GPRESSAVG: 5650000 -14.9177 -16.295 -24.0412 -17.0759 18.17 -0.732979 -23.9595 -0.267165 -15.1101 TIMING: 5650000 CPU: 14815.6, 0.00256992/step Wall: 14815.6, 0.00256992/step, 3.10532 hours remaining, 208.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5650000 682.8931 1821.7101 1831.8011 99.1504 -212356.3480 17878.5324 0.0000 0.0000 34514.5439 -155527.7170 298.7951 -190042.2608 -155433.1117 299.4034 -119.6969 -89.8577 562270.1219 -3.9176 -3.9526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5650000 WRITING COORDINATES TO RESTART FILE AT STEP 5650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5651000 -108.618 137.233 -111.234 137.233 -54.5808 84.7037 -111.235 84.7043 -44.8681 GPRESSURE: 5651000 -56.0666 107.626 -75.9574 102.653 -60.125 46.2669 -54.2351 65.9467 -11.3755 PRESSAVG: 5651000 -23.7952 -16.6454 13.1035 -16.6454 -6.3716 -9.51554 13.1035 -9.51552 33.0184 GPRESSAVG: 5651000 -23.8354 -16.9045 12.8616 -16.5652 -6.38007 -9.52181 12.9059 -9.83072 33.1106 TIMING: 5651000 CPU: 14818.2, 0.00258247/step Wall: 14818.2, 0.00258247/step, 3.11977 hours remaining, 208.050781 MB of memory in use. ENERGY: 5651000 654.0530 1899.8957 1840.7467 108.5714 -212949.9390 18006.5790 0.0000 0.0000 34842.8517 -155597.2414 301.6372 -190440.0931 -155496.9093 299.7760 -69.3557 -42.5224 561314.7644 0.9505 0.9650 PRESSURE: 5652000 -100.206 19.8891 -44.7501 19.89 -202.088 -106.782 -44.749 -106.783 -81.3213 GPRESSURE: 5652000 -144.227 23.637 47.3876 -3.61673 -185.164 -43.7272 -43.6177 -129.705 49.01 PRESSAVG: 5652000 3.13279 -15.8985 1.10058 -15.8985 12.5377 -2.69539 1.10059 -2.69541 -11.4162 GPRESSAVG: 5652000 3.11458 -16.1822 1.12006 -16.2974 12.438 -2.80234 1.54136 -2.59776 -11.3986 TIMING: 5652000 CPU: 14820.7, 0.00256176/step Wall: 14820.7, 0.00256176/step, 3.09404 hours remaining, 208.050781 MB of memory in use. ENERGY: 5652000 656.8224 1896.4911 1830.1549 105.0853 -212704.1541 18076.8528 0.0000 0.0000 34736.3507 -155402.3971 300.7153 -190138.7477 -155309.1017 300.1781 -127.8720 -93.4603 561916.9325 1.4181 1.3847 LDB: ============= START OF LOAD BALANCING ============== 14824.8 LDB: ============== END OF LOAD BALANCING =============== 14824.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14824.8 LDB: ============= START OF LOAD BALANCING ============== 14825 LDB: Largest compute 5796 load 0.021311 is 17.8% of average load 0.119873 LDB: Average compute 0.001363 is 1.1% of average load 0.119873 LDB: TIME 14825 LOAD: AVG 0.119873 MAX 0.162548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.074 MB LDB: TIME 14825 LOAD: AVG 0.119873 MAX 0.162548 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: TIME 14825 LOAD: AVG 0.119873 MAX 0.162548 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: ============== END OF LOAD BALANCING =============== 14825 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14825 PRESSURE: 5653000 236.189 -7.91675 -6.97619 -7.91663 94.2514 5.89331 -6.97545 5.89157 131.035 GPRESSURE: 5653000 232.178 -45.8073 -11.1394 64.2864 71.7077 -57.0796 15.6918 -26.3476 244.137 PRESSAVG: 5653000 -18.1315 20.8349 -16.4762 20.8349 -14.9647 7.05652 -16.4762 7.05649 6.38238 GPRESSAVG: 5653000 -18.3546 20.5892 -16.3466 21.3846 -15.1057 7.92064 -16.8334 6.71989 6.45884 TIMING: 5653000 CPU: 14823.3, 0.00258004/step Wall: 14823.3, 0.00258004/step, 3.1154 hours remaining, 209.843750 MB of memory in use. ENERGY: 5653000 671.8884 1857.9610 1810.2646 101.0500 -213535.6149 18553.0821 0.0000 0.0000 34654.3826 -155886.9862 300.0057 -190541.3688 -155786.9735 299.8887 153.8251 182.6743 562494.4570 -8.9046 -9.0005 PRESSURE: 5654000 153.061 -213.022 34.7649 -213.022 58.0693 132.875 34.7647 132.876 104.199 GPRESSURE: 5654000 186.494 -178.344 -36.6252 -134.776 97.8712 128.317 127.972 130.782 113.482 PRESSAVG: 5654000 27.0861 -26.6828 -19.793 -26.6828 -22.7313 -8.79955 -19.793 -8.79952 22.5529 GPRESSAVG: 5654000 27.2059 -26.4933 -19.6306 -26.5603 -22.5985 -9.37833 -19.6937 -8.37356 22.38 TIMING: 5654000 CPU: 14825.9, 0.00256885/step Wall: 14825.9, 0.00256885/step, 3.10117 hours remaining, 209.843750 MB of memory in use. ENERGY: 5654000 631.6928 1857.6742 1826.1010 119.5496 -213056.3823 18284.6230 0.0000 0.0000 34635.3302 -155701.4115 299.8407 -190336.7417 -155597.6951 299.7643 105.1096 132.6157 561795.9175 8.9693 8.9958 PRESSURE: 5655000 82.5293 -76.7989 -2.855 -76.7992 -184.655 132.144 -2.8552 132.143 -198.504 GPRESSURE: 5655000 135.861 -97.6089 -12.6093 -36.4034 -159.442 152.012 -12.7439 163.572 -171.418 PRESSAVG: 5655000 43.5531 1.47776 -32.244 1.47779 -34.1656 5.72957 -32.244 5.72962 -12.6195 GPRESSAVG: 5655000 43.5242 1.20667 -31.8547 1.30483 -34.1477 5.53093 -32.5564 5.62494 -12.4347 TIMING: 5655000 CPU: 14828.5, 0.00256196/step Wall: 14828.5, 0.00256196/step, 3.09215 hours remaining, 209.843750 MB of memory in use. ENERGY: 5655000 654.1191 1880.8631 1825.3804 118.1157 -213182.4759 18265.4577 0.0000 0.0000 34529.9094 -155908.6304 298.9281 -190438.5398 -155812.0219 298.8916 -100.2099 -64.9997 562415.6515 -1.0773 -1.0194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5655000 WRITING COORDINATES TO RESTART FILE AT STEP 5655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5656000 18.7427 -42.9033 209.766 -42.9029 29.8377 66.8373 209.766 66.838 68.4361 GPRESSURE: 5656000 77.5729 12.8276 196.3 -95.7833 25.448 -82.8144 145.268 120.016 102.737 PRESSAVG: 5656000 34.9166 -23.5761 -16.5297 -23.5761 -18.5409 14.6184 -16.5297 14.6184 -18.7736 GPRESSAVG: 5656000 34.8528 -23.5274 -16.6519 -23.6816 -18.5802 14.9589 -15.6852 14.3476 -18.4998 TIMING: 5656000 CPU: 14831.1, 0.00259422/step Wall: 14831.1, 0.00259422/step, 3.13036 hours remaining, 209.968750 MB of memory in use. ENERGY: 5656000 631.8831 1848.6804 1829.8279 106.6989 -213494.1959 18409.5017 0.0000 0.0000 34481.4078 -156186.1961 298.5082 -190667.6039 -156092.1906 298.0393 39.0055 68.5858 564024.2093 -0.7993 -0.7424 LDB: ============= START OF LOAD BALANCING ============== 14835.1 LDB: ============== END OF LOAD BALANCING =============== 14835.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14835.1 LDB: ============= START OF LOAD BALANCING ============== 14835.3 LDB: Largest compute 5785 load 0.020622 is 17.2% of average load 0.119758 LDB: Average compute 0.001354 is 1.1% of average load 0.119758 LDB: TIME 14835.3 LOAD: AVG 0.119758 MAX 0.16386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 14835.3 LOAD: AVG 0.119758 MAX 0.16386 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 14835.3 LOAD: AVG 0.119758 MAX 0.16386 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14835.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14835.3 PRESSURE: 5657000 304.2 26.0433 46.4836 26.044 32.235 -0.23482 46.483 -0.233048 -123.802 GPRESSURE: 5657000 269.614 -3.53507 59.3293 14.2484 62.5404 -31.9084 3.90831 -20.0242 -17.7949 PRESSAVG: 5657000 23.6557 25.7209 -29.8966 25.7209 -35.272 -16.9299 -29.8966 -16.9299 11.4846 GPRESSAVG: 5657000 23.7579 25.9466 -29.8432 25.9738 -35.1126 -17.0223 -30.0875 -16.9417 11.4497 TIMING: 5657000 CPU: 14833.6, 0.00257278/step Wall: 14833.6, 0.00257278/step, 3.10377 hours remaining, 209.640625 MB of memory in use. ENERGY: 5657000 577.6440 1883.4647 1796.3462 115.5282 -213304.7528 18343.3658 0.0000 0.0000 34770.3592 -155818.0448 301.0097 -190588.4039 -155728.4092 298.2684 70.8777 104.7864 563240.7687 -0.0439 0.0317 PRESSURE: 5658000 -119.986 -9.25972 -109.439 -9.25939 -5.64227 150.48 -109.439 150.481 -63.0388 GPRESSURE: 5658000 -75.5052 -55.0482 -41.3453 -56.1426 -16.7854 144.6 -204.105 94.8986 -0.710341 PRESSAVG: 5658000 9.28433 15.6369 4.9663 15.6369 13.4752 -24.3176 4.96628 -24.3176 -4.66392 GPRESSAVG: 5658000 9.5908 15.4963 4.9086 15.2412 13.2934 -24.3686 4.62674 -24.2424 -4.64378 TIMING: 5658000 CPU: 14836.2, 0.00256642/step Wall: 14836.2, 0.00256642/step, 3.09539 hours remaining, 209.640625 MB of memory in use. ENERGY: 5658000 634.2267 1891.1238 1808.5135 115.1462 -212495.0282 17924.2518 0.0000 0.0000 34475.8018 -155645.9644 298.4597 -190121.7662 -155557.7732 298.5927 -62.8891 -31.0003 562186.1388 6.0319 6.0801 PRESSURE: 5659000 407.509 153.581 59.0514 153.581 11.7026 19.9121 59.0511 19.9121 -165.55 GPRESSURE: 5659000 380.933 136.479 99.5878 195.919 104.427 20.6426 34.6739 33.5622 -118.342 PRESSAVG: 5659000 36.4815 1.80172 -3.14348 1.80172 -24.8755 12.419 -3.14348 12.4189 -13.5587 GPRESSAVG: 5659000 36.4334 2.26158 -2.34474 1.80885 -24.6927 12.182 -3.29719 12.8441 -13.6612 TIMING: 5659000 CPU: 14838.8, 0.00256349/step Wall: 14838.8, 0.00256349/step, 3.09114 hours remaining, 209.640625 MB of memory in use. ENERGY: 5659000 628.8372 1852.7509 1826.9224 97.7375 -212936.2471 18335.7608 0.0000 0.0000 34555.1875 -155639.0509 299.1469 -190194.2384 -155539.3129 299.8041 84.5538 122.3391 561418.5282 -0.6509 -0.6402 PRESSURE: 5660000 134.132 109.983 94.6539 109.983 32.1884 -202.549 94.6539 -202.55 166.835 GPRESSURE: 5660000 188.381 162.79 117.822 31.7903 73.4359 -257.433 103.092 -184.059 177.493 PRESSAVG: 5660000 13.4783 34.626 -26.7738 34.626 -20.3409 32.6055 -26.7738 32.6055 19.1281 GPRESSAVG: 5660000 13.3819 34.3456 -27.2688 34.7967 -20.252 32.8003 -26.3417 32.463 19.2513 TIMING: 5660000 CPU: 14841.3, 0.00256367/step Wall: 14841.3, 0.00256367/step, 3.09064 hours remaining, 209.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5660000 651.8693 1925.2026 1826.4801 118.1634 -213297.9134 18461.8153 0.0000 0.0000 34624.8907 -155689.4920 299.7503 -190314.3827 -155596.9533 299.2193 111.0518 146.4369 561709.2574 4.0885 4.1271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5660000 WRITING COORDINATES TO RESTART FILE AT STEP 5660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14845.4 LDB: ============== END OF LOAD BALANCING =============== 14845.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14845.4 LDB: ============= START OF LOAD BALANCING ============== 14845.7 LDB: Largest compute 5785 load 0.021824 is 18.2% of average load 0.119777 LDB: Average compute 0.001363 is 1.1% of average load 0.119777 LDB: TIME 14845.7 LOAD: AVG 0.119777 MAX 0.161463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.699 MB LDB: TIME 14845.7 LOAD: AVG 0.119777 MAX 0.161463 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.699 MB LDB: TIME 14845.7 LOAD: AVG 0.119777 MAX 0.161463 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.699 MB LDB: ============== END OF LOAD BALANCING =============== 14845.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14845.7 PRESSURE: 5661000 88.4146 93.2693 -118.537 93.2698 12.9769 -252.612 -118.539 -252.612 -124.411 GPRESSURE: 5661000 117.656 15.9538 -57.3046 146.216 47.1984 -319.527 -99.447 -242.747 -85.6453 PRESSAVG: 5661000 -14.1559 13.5148 -0.817152 13.5147 8.47647 -18.9547 -0.817148 -18.9547 19.3477 GPRESSAVG: 5661000 -14.3064 13.6067 -0.896259 13.3443 8.25335 -18.8703 -0.561683 -19.2613 19.4044 TIMING: 5661000 CPU: 14844, 0.0026523/step Wall: 14844, 0.0026523/step, 3.19675 hours remaining, 208.871094 MB of memory in use. ENERGY: 5661000 661.6641 1861.0192 1842.6428 111.1491 -212992.9539 18214.0541 0.0000 0.0000 34490.7471 -155811.6774 298.5890 -190302.4246 -155722.2723 299.3425 -7.6732 26.4031 560497.9445 4.5561 4.4504 PRESSURE: 5662000 41.4865 -109.374 87.3467 -109.375 -45.0699 -84.7978 87.3461 -84.7976 45.3289 GPRESSURE: 5662000 14.6095 -13.3319 95.3855 -139.652 10.4527 -150.842 79.7612 8.30418 110.086 PRESSAVG: 5662000 2.00083 4.21125 -4.64995 4.21126 5.14319 -32.8277 -4.64995 -32.8276 -5.61719 GPRESSAVG: 5662000 1.73373 4.66346 -4.40519 4.17658 5.21542 -33.1218 -4.75914 -33.0336 -5.6483 TIMING: 5662000 CPU: 14846.5, 0.00256489/step Wall: 14846.5, 0.00256489/step, 3.0907 hours remaining, 208.871094 MB of memory in use. ENERGY: 5662000 618.9191 1898.3638 1844.1886 117.2108 -212824.0408 18186.7128 0.0000 0.0000 34610.7967 -155547.8491 299.6283 -190158.6458 -155454.1575 299.6066 13.9151 45.0495 562330.5452 0.5089 0.4336 PRESSURE: 5663000 2.0126 54.7738 -17.6344 54.7732 34.0419 -6.47937 -17.6344 -6.47991 0.0598074 GPRESSURE: 5663000 37.0538 35.0658 -21.795 -4.76406 74.4814 -11.5494 -85.5616 -20.9051 34.4974 PRESSAVG: 5663000 -15.0365 -12.468 -14.8383 -12.468 21.7985 2.61002 -14.8382 2.61003 -9.82567 GPRESSAVG: 5663000 -14.6858 -12.7657 -14.7807 -12.2911 21.6104 2.80588 -14.7355 2.81435 -9.96782 TIMING: 5663000 CPU: 14849.1, 0.00257144/step Wall: 14849.1, 0.00257144/step, 3.09787 hours remaining, 208.871094 MB of memory in use. ENERGY: 5663000 615.6536 1904.1846 1832.2173 109.2466 -212691.1673 18174.7123 0.0000 0.0000 34413.1586 -155641.9943 297.9174 -190055.1530 -155554.2631 299.9486 12.0381 48.6775 562255.3696 -1.0212 -1.0144 PRESSURE: 5664000 -183.073 -103.158 36.3416 -103.158 -35.8638 50.7393 36.3412 50.7388 -14.4622 GPRESSURE: 5664000 -160.303 -87.3792 107.092 -78.7425 -54.793 51.2007 55.5376 -4.18495 95.9829 PRESSAVG: 5664000 47.748 -4.03481 -13.9358 -4.03479 -30.96 -6.88809 -13.9359 -6.88814 -21.5912 GPRESSAVG: 5664000 47.7541 -4.56833 -13.8303 -3.62554 -30.8392 -6.82894 -14.1278 -6.9207 -21.7756 TIMING: 5664000 CPU: 14851.7, 0.00256365/step Wall: 14851.7, 0.00256365/step, 3.08777 hours remaining, 208.871094 MB of memory in use. ENERGY: 5664000 644.9082 1909.2764 1808.2189 94.9473 -213014.6693 18195.0581 0.0000 0.0000 34694.1696 -155668.0909 300.3501 -190362.2605 -155578.8102 299.4579 -77.7996 -39.7044 562828.6954 -1.6010 -1.6202 LDB: ============= START OF LOAD BALANCING ============== 14855.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14855.7 LDB: =============== DONE WITH MIGRATION ================ 14855.7 LDB: ============= START OF LOAD BALANCING ============== 14855.9 LDB: Largest compute 5785 load 0.020311 is 17.0% of average load 0.119794 LDB: Average compute 0.001361 is 1.1% of average load 0.119794 LDB: TIME 14856 LOAD: AVG 0.119794 MAX 0.164523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.645 MB LDB: TIME 14856 LOAD: AVG 0.119794 MAX 0.164523 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: TIME 14856 LOAD: AVG 0.119794 MAX 0.164523 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14856 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14856 PRESSURE: 5665000 249.124 19.0869 -142.043 19.087 71.7667 -60.5326 -142.043 -60.5313 68.4866 GPRESSURE: 5665000 239.787 36.7069 -29.6811 -62.9573 104.739 -93.7362 -129.505 -30.9941 136.449 PRESSAVG: 5665000 21.688 7.43134 8.4386 7.43138 -1.02009 27.6911 8.43863 27.6911 -10.3988 GPRESSAVG: 5665000 21.7113 7.8479 7.67399 6.73334 -1.07064 27.5775 8.44199 27.8702 -10.2766 TIMING: 5665000 CPU: 14854.2, 0.00257386/step Wall: 14854.2, 0.00257386/step, 3.09935 hours remaining, 209.101562 MB of memory in use. ENERGY: 5665000 596.9633 1960.9488 1836.8736 115.0955 -213224.6347 18449.7681 0.0000 0.0000 34733.4356 -155531.5497 300.6900 -190264.9853 -155441.4837 299.3579 129.7923 160.3250 563475.2013 3.4231 3.4547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5665000 WRITING COORDINATES TO RESTART FILE AT STEP 5665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5666000 -171.632 -3.71482 -137.764 -3.7155 12.9443 -66.1305 -137.765 -66.1278 -25.6637 GPRESSURE: 5666000 -92.4406 3.54613 -25.2813 -39.9959 58.5075 23.7879 -153.123 -207.023 -48.8687 PRESSAVG: 5666000 7.49765 -8.36361 9.80819 -8.36361 -4.26244 25.1272 9.80821 25.1271 8.46154 GPRESSAVG: 5666000 7.30589 -8.35788 10.4754 -8.63412 -3.92735 24.8844 9.70848 25.0643 8.37305 TIMING: 5666000 CPU: 14856.8, 0.00260508/step Wall: 14856.8, 0.00260508/step, 3.13623 hours remaining, 209.101562 MB of memory in use. ENERGY: 5666000 662.7117 1903.4213 1810.1597 108.8696 -212915.0651 18312.6530 0.0000 0.0000 34695.8173 -155421.4325 300.3644 -190117.2498 -155329.8631 300.6436 -61.4506 -27.6006 563690.0607 3.8989 3.9172 PRESSURE: 5667000 209.547 -24.5797 -207.072 -24.5793 289.953 74.5935 -207.07 74.5936 360.612 GPRESSURE: 5667000 220.9 21.6594 -176.128 -49.9578 396.793 83.4237 -161.712 5.47948 350.691 PRESSAVG: 5667000 -16.7656 20.4755 0.492711 20.4755 -34.078 -13.7036 0.492704 -13.7035 69.8437 GPRESSAVG: 5667000 -16.6679 20.4969 -0.15415 20.6268 -34.0162 -13.9012 0.40273 -13.5424 69.8467 TIMING: 5667000 CPU: 14859.4, 0.00256612/step Wall: 14859.4, 0.00256612/step, 3.08861 hours remaining, 209.101562 MB of memory in use. ENERGY: 5667000 600.6482 1893.5950 1827.4044 113.2169 -213253.4845 18650.1033 0.0000 0.0000 34667.9808 -155500.5358 300.1234 -190168.5166 -155403.1783 299.9616 286.7039 322.7945 561707.9920 6.3334 6.3875 PRESSURE: 5668000 129.225 -191.814 -215.25 -191.814 70.9493 254.691 -215.25 254.692 -13.7065 GPRESSURE: 5668000 215.515 -115.219 -251.342 -120.549 99.3663 285.052 -152.162 144.227 -22.1313 PRESSAVG: 5668000 14.3092 8.84284 24.338 8.84282 -25.0979 22.2213 24.338 22.2213 28.6016 GPRESSAVG: 5668000 14.3361 8.70795 24.3024 9.14399 -25.2595 22.3893 24.3299 22.4598 28.7174 TIMING: 5668000 CPU: 14862, 0.00256936/step Wall: 14862, 0.00256936/step, 3.0918 hours remaining, 209.101562 MB of memory in use. ENERGY: 5668000 669.7416 1908.2161 1795.2311 105.4605 -212835.9742 18215.3943 0.0000 0.0000 34860.0217 -155281.9090 301.7859 -190141.9306 -155185.1690 300.4076 62.1558 97.5833 561541.6263 5.9377 5.9313 LDB: ============= START OF LOAD BALANCING ============== 14866 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14866 LDB: =============== DONE WITH MIGRATION ================ 14866 LDB: ============= START OF LOAD BALANCING ============== 14866.3 LDB: Largest compute 5785 load 0.023198 is 19.4% of average load 0.119761 LDB: Average compute 0.001368 is 1.1% of average load 0.119761 LDB: TIME 14866.3 LOAD: AVG 0.119761 MAX 0.162246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 14866.3 LOAD: AVG 0.119761 MAX 0.162246 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 14866.3 LOAD: AVG 0.119761 MAX 0.162246 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14866.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14866.3 PRESSURE: 5669000 -95.0855 -52.1382 38.5386 -52.1371 -103.924 30.8415 38.5393 30.841 -229.623 GPRESSURE: 5669000 -121.283 -19.4743 40.4185 -67.2795 -87.2255 -0.0984878 51.2539 -1.47285 -115.922 PRESSAVG: 5669000 -7.51304 31.7242 -7.50427 31.7242 -36.1124 -4.37322 -7.50429 -4.37318 50.2672 GPRESSAVG: 5669000 -7.71418 31.8823 -7.16964 31.2602 -35.5567 -3.84607 -7.49053 -4.71903 49.7789 TIMING: 5669000 CPU: 14864.6, 0.00258736/step Wall: 14864.6, 0.00258736/step, 3.11274 hours remaining, 209.359375 MB of memory in use. ENERGY: 5669000 639.1846 1931.8419 1829.8330 115.3230 -212831.6542 18039.6195 0.0000 0.0000 34672.4000 -155603.4522 300.1616 -190275.8522 -155517.3427 299.9544 -142.8776 -108.1435 563014.9163 2.2139 2.1693 PRESSURE: 5670000 7.16478 26.359 44.4616 26.3593 -134.995 -6.84306 44.4608 -6.84244 146.431 GPRESSURE: 5670000 34.1646 57.529 120.118 -83.0441 -62.9375 139.202 3.03039 -79.8768 150.79 PRESSAVG: 5670000 18.9926 15.4532 -27.4623 15.4532 -6.63917 4.0343 -27.4623 4.03431 -17.176 GPRESSAVG: 5670000 19.3567 15.5357 -27.5792 15.3084 -6.94631 3.94262 -27.5023 3.94306 -17.1163 TIMING: 5670000 CPU: 14867.1, 0.00256336/step Wall: 14867.1, 0.00256336/step, 3.08315 hours remaining, 209.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5670000 689.0368 1890.3983 1829.4539 111.3678 -212916.5376 18325.0663 0.0000 0.0000 34595.1897 -155476.0248 299.4932 -190071.2145 -155381.6601 299.5415 6.2003 40.6724 564888.4557 -1.6075 -1.5686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5670000 WRITING COORDINATES TO RESTART FILE AT STEP 5670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5671000 -427.953 -176.522 -33.2006 -176.521 -223.123 75.6749 -33.2004 75.6725 -60.9312 GPRESSURE: 5671000 -362.684 -98.9033 -58.8098 -164.366 -214.495 60.5485 -36.8536 90.7968 -21.059 PRESSAVG: 5671000 17.155 -39.4631 2.98921 -39.463 -33.7551 24.4238 2.98918 24.4238 34.0413 GPRESSAVG: 5671000 16.885 -39.5876 2.95203 -39.1092 -33.4529 24.1247 3.09224 24.0631 33.9951 TIMING: 5671000 CPU: 14869.7, 0.00257891/step Wall: 14869.7, 0.00257891/step, 3.10114 hours remaining, 209.562500 MB of memory in use. ENERGY: 5671000 630.9647 1877.7859 1820.5543 100.8130 -212664.2921 17886.8254 0.0000 0.0000 34645.5122 -155701.8365 299.9289 -190347.3487 -155601.0081 299.7161 -237.3357 -199.4128 561742.9954 5.8137 5.8091 PRESSURE: 5672000 97.6329 -37.1952 -56.0166 -37.1946 -4.30442 -94.0447 -56.0158 -94.0445 5.14324 GPRESSURE: 5672000 136.82 -56.8006 -92.0029 21.0936 48.6183 -79.3309 -53.7398 -89.8083 9.91962 PRESSAVG: 5672000 -10.5057 4.66507 14.6458 4.66507 9.70537 18.771 14.6458 18.771 -10.6339 GPRESSAVG: 5672000 -10.3773 4.70584 14.6741 4.7826 9.70271 18.5236 14.5287 19.4849 -10.5489 TIMING: 5672000 CPU: 14872.3, 0.00256423/step Wall: 14872.3, 0.00256423/step, 3.08277 hours remaining, 209.562500 MB of memory in use. ENERGY: 5672000 631.3940 1907.0191 1813.0321 108.9301 -212957.7944 18280.2195 0.0000 0.0000 34622.9172 -155594.2825 299.7333 -190217.1997 -155500.5789 299.6185 32.8239 65.1194 561761.5679 -3.8114 -3.7412 LDB: ============= START OF LOAD BALANCING ============== 14876.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14876.3 LDB: =============== DONE WITH MIGRATION ================ 14876.3 LDB: ============= START OF LOAD BALANCING ============== 14876.6 LDB: Largest compute 5785 load 0.021165 is 17.7% of average load 0.119774 LDB: Average compute 0.001357 is 1.1% of average load 0.119774 LDB: TIME 14876.6 LOAD: AVG 0.119774 MAX 0.159575 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.941 MB LDB: TIME 14876.6 LOAD: AVG 0.119774 MAX 0.159575 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: TIME 14876.6 LOAD: AVG 0.119774 MAX 0.159575 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14876.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14876.6 PRESSURE: 5673000 151.082 168.559 52.2667 168.559 -238.014 56.0047 52.2649 56.0042 -109.112 GPRESSURE: 5673000 118.641 179.466 55.5756 181.883 -161.982 77.9675 119.323 57.9237 -51.4317 PRESSAVG: 5673000 -2.15415 -11.1784 15.3115 -11.1784 9.18274 -36.2909 15.3115 -36.2909 -5.24194 GPRESSAVG: 5673000 -1.92767 -11.0925 15.0174 -11.6602 8.96482 -36.0659 15.6955 -36.2263 -5.53908 TIMING: 5673000 CPU: 14874.8, 0.00256469/step Wall: 14874.8, 0.00256469/step, 3.08262 hours remaining, 209.613281 MB of memory in use. ENERGY: 5673000 636.7680 1904.2705 1818.4630 95.1294 -213182.2956 18121.5892 0.0000 0.0000 34848.7213 -155757.3541 301.6881 -190606.0755 -155658.5902 299.2113 -65.3482 -31.5908 561010.0104 0.5956 0.4994 PRESSURE: 5674000 143.196 18.7187 23.8271 18.72 172.666 -28.8924 23.8274 -28.8908 65.8765 GPRESSURE: 5674000 167.462 56.5364 7.20199 -92.1633 262.412 -24.327 2.42408 -63.1628 52.8216 PRESSAVG: 5674000 17.4057 2.80257 4.96777 2.80258 -19.7214 -0.334897 4.96775 -0.334875 14.6628 GPRESSAVG: 5674000 17.1801 2.62777 5.74721 2.82357 -19.6601 -0.392346 4.61901 -0.900629 14.9655 TIMING: 5674000 CPU: 14877.4, 0.00255637/step Wall: 14877.4, 0.00255637/step, 3.0719 hours remaining, 209.613281 MB of memory in use. ENERGY: 5674000 667.3907 1828.3853 1851.3505 112.1038 -213031.6060 18542.4217 0.0000 0.0000 34321.4411 -155708.5130 297.1234 -190029.9541 -155610.0787 299.5103 127.2463 160.8984 562539.4468 4.1157 4.1618 PRESSURE: 5675000 -220.166 -99.8917 -69.3287 -99.8921 139.415 -103.841 -69.3282 -103.841 237.114 GPRESSURE: 5675000 -194.935 -81.4006 -115.645 -94.2974 232.254 -108.221 -12.2485 -129.145 213.21 PRESSAVG: 5675000 -2.64371 -6.32594 3.61547 -6.32596 43.4467 -6.99987 3.6155 -6.99989 -29.6781 GPRESSAVG: 5675000 -2.46588 -6.29236 3.34671 -6.5022 43.3961 -6.94009 3.95284 -6.72477 -29.6681 TIMING: 5675000 CPU: 14880, 0.0025579/step Wall: 14880, 0.0025579/step, 3.07304 hours remaining, 209.613281 MB of memory in use. ENERGY: 5675000 602.3992 1876.1920 1845.7323 112.9250 -213061.2859 18213.5246 0.0000 0.0000 34669.9076 -155740.6050 300.1401 -190410.5126 -155651.6016 298.5619 52.1209 83.5096 561369.5948 3.7083 3.7540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5675000 WRITING COORDINATES TO RESTART FILE AT STEP 5675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5676000 -248.263 0.83367 -85.425 0.833319 30.9989 25.4553 -85.4239 25.4538 -90.0276 GPRESSURE: 5676000 -183.648 1.8522 -78.0064 -37.6919 5.84023 -31.3559 -84.1021 100.268 -32.6249 PRESSAVG: 5676000 -35.4183 15.0873 -0.939 15.0873 10.6089 15.0415 -0.938992 15.0416 22.3195 GPRESSAVG: 5676000 -35.3324 15.2367 -1.0328 15.3597 10.6241 14.7079 -1.23538 15.3502 22.1254 TIMING: 5676000 CPU: 14882.6, 0.00262213/step Wall: 14882.6, 0.00262213/step, 3.14946 hours remaining, 209.613281 MB of memory in use. ENERGY: 5676000 645.3313 1842.4773 1824.1455 108.8473 -212776.7277 17888.4626 0.0000 0.0000 34373.4217 -156094.0421 297.5734 -190467.4638 -155987.8782 298.6307 -102.4307 -70.1441 561328.7365 -0.8300 -0.8610 LDB: ============= START OF LOAD BALANCING ============== 14886.6 LDB: ============== END OF LOAD BALANCING =============== 14886.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14886.6 LDB: ============= START OF LOAD BALANCING ============== 14886.9 LDB: Largest compute 5796 load 0.021673 is 18.1% of average load 0.119775 LDB: Average compute 0.001363 is 1.1% of average load 0.119775 LDB: TIME 14886.9 LOAD: AVG 0.119775 MAX 0.164167 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 14886.9 LOAD: AVG 0.119775 MAX 0.164167 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.875 MB LDB: TIME 14886.9 LOAD: AVG 0.119775 MAX 0.164167 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.875 MB LDB: ============== END OF LOAD BALANCING =============== 14886.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14886.9 PRESSURE: 5677000 -12.2571 -10.2455 141.178 -10.2453 97.812 -12.4739 141.178 -12.4743 134.336 GPRESSURE: 5677000 -9.91373 -55.051 151.074 72.0618 129.83 -61.3062 141.295 -23.9698 193.575 PRESSAVG: 5677000 21.1662 19.2831 4.08709 19.2831 16.2569 23.7481 4.0871 23.7482 -19.2927 GPRESSAVG: 5677000 21.2795 19.1447 3.95753 19.4107 16.2213 24.0915 4.30099 23.2817 -19.1359 TIMING: 5677000 CPU: 14885.2, 0.00257146/step Wall: 14885.2, 0.00257146/step, 3.08789 hours remaining, 208.078125 MB of memory in use. ENERGY: 5677000 601.1120 1848.5581 1844.2340 111.4076 -212806.1336 18010.2795 0.0000 0.0000 34636.6382 -155753.9043 299.8520 -190390.5424 -155658.2089 298.2821 73.2969 104.4971 560634.1499 6.0435 6.1216 PRESSURE: 5678000 -144.114 -21.453 122.257 -21.4536 -84.8559 17.2795 122.258 17.281 -45.4041 GPRESSURE: 5678000 -93.3282 2.31501 77.5573 -3.36912 -54.1604 27.2001 136.833 -3.20168 -34.9892 PRESSAVG: 5678000 12.7212 4.81064 -12.4214 4.81061 3.39992 7.73064 -12.4213 7.73062 -12.2473 GPRESSAVG: 5678000 12.4843 4.88613 -12.1542 4.5269 3.60334 7.72008 -12.8469 8.03179 -12.4746 TIMING: 5678000 CPU: 14887.7, 0.002552/step Wall: 14887.7, 0.002552/step, 3.06381 hours remaining, 208.078125 MB of memory in use. ENERGY: 5678000 633.0682 1934.9335 1854.4428 111.0290 -212959.2910 18153.4697 0.0000 0.0000 34534.1855 -155738.1624 298.9651 -190272.3479 -155638.5198 299.3023 -91.4580 -60.8259 562806.3920 1.2913 1.2044 PRESSURE: 5679000 -15.1186 -55.0061 159.463 -55.0057 -180.951 99.072 159.464 99.0716 -164.005 GPRESSURE: 5679000 30.8263 -12.2372 76.5217 -81.4547 -115.077 13.1699 162.759 129.485 -175.509 PRESSAVG: 5679000 20.5348 -12.155 15.454 -12.155 -4.69497 2.8709 15.454 2.87089 -11.3099 GPRESSAVG: 5679000 20.3252 -11.6348 14.7688 -12.4133 -4.82165 2.69568 15.9911 2.60134 -11.1838 TIMING: 5679000 CPU: 14890.3, 0.00256423/step Wall: 14890.3, 0.00256423/step, 3.07779 hours remaining, 208.078125 MB of memory in use. ENERGY: 5679000 648.4869 1935.7507 1840.6772 112.5911 -212610.4506 18095.5180 0.0000 0.0000 34585.8515 -155391.5751 299.4124 -189977.4266 -155301.5081 300.0402 -120.0249 -86.5867 563579.5078 1.5100 1.4399 PRESSURE: 5680000 -15.6071 -88.6316 -107.916 -88.6329 47.8241 -132.576 -107.916 -132.577 -78.2173 GPRESSURE: 5680000 67.9729 -69.0883 -154.803 -21.0011 47.4028 -62.8056 -110.307 -116.89 -71.8605 PRESSAVG: 5680000 12.5708 10.372 0.60188 10.3719 18.06 -26.3285 0.60184 -26.3285 -3.92036 GPRESSAVG: 5680000 12.7701 9.88092 0.501295 10.7076 17.9969 -26.2737 0.798714 -26.7516 -4.16375 TIMING: 5680000 CPU: 14892.8, 0.002563/step Wall: 14892.8, 0.002563/step, 3.0756 hours remaining, 208.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5680000 650.6555 1941.0110 1844.1587 105.0459 -212893.1685 18208.4290 0.0000 0.0000 34615.4293 -155528.4390 299.6684 -190143.8684 -155437.2119 300.0225 -15.3334 14.5051 563484.0201 8.9035 8.8677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5680000 WRITING COORDINATES TO RESTART FILE AT STEP 5680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14896.9 LDB: ============== END OF LOAD BALANCING =============== 14896.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14896.9 LDB: ============= START OF LOAD BALANCING ============== 14897.1 LDB: Largest compute 5785 load 0.021426 is 17.9% of average load 0.119716 LDB: Average compute 0.001353 is 1.1% of average load 0.119716 LDB: TIME 14897.1 LOAD: AVG 0.119716 MAX 0.161117 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 14897.1 LOAD: AVG 0.119716 MAX 0.161117 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 14897.1 LOAD: AVG 0.119716 MAX 0.161117 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14897.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14897.2 PRESSURE: 5681000 -110.892 41.3415 -130.586 41.3417 30.3107 5.57653 -130.586 5.57567 -114.555 GPRESSURE: 5681000 -89.6061 31.3341 -48.0263 92.3218 55.7911 -21.0042 -76.0483 99.9925 -66.7993 PRESSAVG: 5681000 1.62054 15.8395 4.80661 15.8395 -1.83791 -33.6401 4.80665 -33.6401 4.65108 GPRESSAVG: 5681000 1.43853 15.8711 5.21302 15.9788 -1.96738 -33.7362 4.48385 -33.223 4.80402 TIMING: 5681000 CPU: 14895.4, 0.00260605/step Wall: 14895.4, 0.00260605/step, 3.12653 hours remaining, 210.382812 MB of memory in use. ENERGY: 5681000 672.6294 1873.0886 1831.2698 123.8637 -212540.7039 17988.1280 0.0000 0.0000 34661.9983 -155389.7261 300.0716 -190051.7244 -155285.7060 300.0499 -65.0456 -33.5381 562478.9916 1.4779 1.4251 PRESSURE: 5682000 74.1895 108.938 8.44029 108.939 -23.4421 -248.395 8.44194 -248.395 99.2677 GPRESSURE: 5682000 47.301 144.316 -14.0892 119.737 43.021 -197.428 16.4221 -213.255 145.327 PRESSAVG: 5682000 -25.9864 -4.09125 -20.6142 -4.09121 26.5042 5.82889 -20.6142 5.82892 -4.1481 GPRESSAVG: 5682000 -26.0407 -4.4307 -20.9352 -3.59862 26.4928 6.46 -20.3826 5.39578 -4.13859 TIMING: 5682000 CPU: 14898, 0.00255479/step Wall: 14898, 0.00255479/step, 3.06433 hours remaining, 210.382812 MB of memory in use. ENERGY: 5682000 630.7534 1900.8803 1809.4033 109.6072 -212989.8068 18330.4121 0.0000 0.0000 34478.0422 -155730.7081 298.4791 -190208.7503 -155638.1383 299.1798 50.0050 78.5495 562159.2556 -1.2101 -1.2288 PRESSURE: 5683000 43.3496 16.9232 -135.784 16.9237 -101.137 77.0829 -135.784 77.0817 123.291 GPRESSURE: 5683000 58.4012 73.4088 -129.73 -11.3261 -65.9983 66.0799 -138.268 55.416 169.72 PRESSAVG: 5683000 -22.9225 -6.82551 -22.0907 -6.82551 30.2158 -27.5817 -22.0907 -27.5817 -9.56061 GPRESSAVG: 5683000 -22.6504 -6.78637 -21.9785 -6.97121 30.0877 -27.8905 -22.2287 -27.2576 -9.51958 TIMING: 5683000 CPU: 14900.6, 0.00255945/step Wall: 14900.6, 0.00255945/step, 3.06921 hours remaining, 210.382812 MB of memory in use. ENERGY: 5683000 633.2691 1830.2575 1833.0882 104.4533 -212932.6975 18141.1795 0.0000 0.0000 34667.8233 -155722.6266 300.1220 -190390.4498 -155626.8620 298.7627 21.8344 54.0410 561369.4207 -0.7558 -0.6941 PRESSURE: 5684000 -92.2524 -90.5876 191.741 -90.5876 -148.994 -40.998 191.741 -40.9979 -158.168 GPRESSURE: 5684000 -76.964 -30.2567 168.656 -134.913 -82.5975 -71.2504 217.003 -6.2252 -136.827 PRESSAVG: 5684000 -13.0683 9.11177 15.6161 9.11178 -28.4145 19.4597 15.6161 19.4597 48.1577 GPRESSAVG: 5684000 -13.1889 9.83129 15.9462 9.10557 -28.4106 19.1999 15.5336 19.47 47.9087 TIMING: 5684000 CPU: 14903.1, 0.0025626/step Wall: 14903.1, 0.0025626/step, 3.07228 hours remaining, 210.382812 MB of memory in use. ENERGY: 5684000 656.7925 1888.3655 1832.3398 102.1558 -212444.4538 17823.6187 0.0000 0.0000 34677.1611 -155464.0204 300.2028 -190141.1815 -155364.2811 299.6548 -133.1382 -98.7963 563788.1475 2.2250 2.1030 LDB: ============= START OF LOAD BALANCING ============== 14907.1 LDB: ============== END OF LOAD BALANCING =============== 14907.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14907.1 LDB: ============= START OF LOAD BALANCING ============== 14907.4 LDB: Largest compute 5785 load 0.023183 is 19.4% of average load 0.119743 LDB: Average compute 0.001358 is 1.1% of average load 0.119743 LDB: TIME 14907.4 LOAD: AVG 0.119743 MAX 0.161926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 14907.4 LOAD: AVG 0.119743 MAX 0.161926 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 14907.4 LOAD: AVG 0.119743 MAX 0.161926 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 14907.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14907.4 PRESSURE: 5685000 -41.7354 -16.8696 -108.425 -16.8706 -198.25 -60.3814 -108.426 -60.3811 -212.083 GPRESSURE: 5685000 -97.7829 -41.6351 -107.269 47.9867 -114.443 -100.368 -109.809 -11.8682 -130.165 PRESSAVG: 5685000 30.9451 26.3547 6.46292 26.3547 -13.4622 -8.45212 6.46288 -8.45214 -0.556629 GPRESSAVG: 5685000 31.0083 26.363 6.1295 26.1003 -13.6661 -8.29004 6.87677 -8.77327 -0.506824 TIMING: 5685000 CPU: 14905.7, 0.00258014/step Wall: 14905.7, 0.00258014/step, 3.09258 hours remaining, 209.996094 MB of memory in use. ENERGY: 5685000 646.2663 1891.6846 1845.9642 104.7576 -212845.3202 18119.2979 0.0000 0.0000 34367.9784 -155869.3711 297.5262 -190237.3495 -155778.6452 299.2284 -150.6894 -114.1301 563774.9799 5.6421 5.6118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5685000 WRITING COORDINATES TO RESTART FILE AT STEP 5685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5686000 -0.779707 -34.1885 -179.812 -34.1878 82.3994 80.8375 -179.811 80.8373 -3.84991 GPRESSURE: 5686000 13.9482 -86.4315 -99.557 -48.3369 108.714 76.0199 -224.241 22.9345 43.2404 PRESSAVG: 5686000 -1.38637 13.2218 0.0506958 13.2218 43.323 6.93032 0.0506557 6.93033 -33.7308 GPRESSAVG: 5686000 -1.32855 13.2316 0.409893 12.9539 43.3417 6.76709 -0.0775987 7.13774 -33.6712 TIMING: 5686000 CPU: 14908.3, 0.00258623/step Wall: 14908.3, 0.00258623/step, 3.09917 hours remaining, 210.066406 MB of memory in use. ENERGY: 5686000 661.8523 1874.7301 1862.4116 112.9990 -213025.0527 18296.5377 0.0000 0.0000 34408.2336 -155808.2885 297.8747 -190216.5221 -155718.5421 298.9083 25.9233 55.3010 561350.7725 2.7353 2.7807 PRESSURE: 5687000 -244.447 106.199 40.2238 106.199 329.529 -82.191 40.2241 -82.1919 -325.182 GPRESSURE: 5687000 -195.297 103.752 51.5757 64.2602 310.918 -171.465 109.067 15.5956 -254.969 PRESSAVG: 5687000 -19.7315 -16.2406 15.0522 -16.2406 26.6021 16.0985 15.0522 16.0985 -7.08713 GPRESSAVG: 5687000 -19.7484 -16.6262 15.2543 -16.0355 26.6886 16.5706 14.7252 16.2333 -7.16468 TIMING: 5687000 CPU: 14910.8, 0.0025626/step Wall: 14910.8, 0.0025626/step, 3.07014 hours remaining, 210.066406 MB of memory in use. ENERGY: 5687000 611.6976 1916.2201 1842.6536 106.7545 -212795.9813 18042.7283 0.0000 0.0000 34663.2534 -155612.6737 300.0824 -190275.9272 -155517.2938 299.6484 -80.0337 -46.4493 561083.0159 -0.0722 -0.0748 PRESSURE: 5688000 -75.3076 -37.5715 -60.6394 -37.5719 93.3112 -39.8984 -60.639 -39.8987 -85.4266 GPRESSURE: 5688000 8.76596 -62.769 13.1248 -33.4646 110.14 -72.6189 -167.641 -99.9774 -76.6939 PRESSAVG: 5688000 30.6699 -30.2353 8.4702 -30.2353 -46.4577 5.2369 8.4702 5.2369 4.61555 GPRESSAVG: 5688000 30.4595 -29.6856 8.20191 -30.4418 -46.3054 4.55143 8.26559 5.42909 4.88528 TIMING: 5688000 CPU: 14913.4, 0.00257175/step Wall: 14913.4, 0.00257175/step, 3.08039 hours remaining, 210.066406 MB of memory in use. ENERGY: 5688000 653.9722 1881.9861 1851.6737 107.1377 -212770.7110 18246.7415 0.0000 0.0000 34605.7706 -155423.4292 299.5848 -190029.1998 -155336.0353 299.2383 -22.4743 14.0706 562962.3712 -3.7241 -3.6536 LDB: ============= START OF LOAD BALANCING ============== 14917.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14917.4 LDB: =============== DONE WITH MIGRATION ================ 14917.4 LDB: ============= START OF LOAD BALANCING ============== 14917.7 LDB: Largest compute 5796 load 0.023983 is 20.0% of average load 0.119723 LDB: Average compute 0.001359 is 1.1% of average load 0.119723 LDB: TIME 14917.7 LOAD: AVG 0.119723 MAX 0.164043 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.227 MB LDB: TIME 14917.7 LOAD: AVG 0.119723 MAX 0.164043 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: TIME 14917.7 LOAD: AVG 0.119723 MAX 0.164043 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14917.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14917.7 PRESSURE: 5689000 -131.675 -113.699 7.14253 -113.698 39.7745 148.376 7.14224 148.377 242.487 GPRESSURE: 5689000 -66.6595 -80.6749 -114.654 -121 44.5985 148.505 92.4672 43.9087 264.661 PRESSAVG: 5689000 14.4994 -2.51775 34.3208 -2.51778 -56.7553 10.4293 34.3208 10.4293 29.7166 GPRESSAVG: 5689000 14.9267 -2.67724 34.4268 -2.49036 -56.8446 10.7382 34.5879 10.4465 29.4497 TIMING: 5689000 CPU: 14916, 0.00258545/step Wall: 14916, 0.00258545/step, 3.09607 hours remaining, 208.386719 MB of memory in use. ENERGY: 5689000 621.1264 1838.8439 1843.9715 105.2925 -212954.8754 18345.9043 0.0000 0.0000 34374.8981 -155824.8387 297.5861 -190199.7369 -155736.9063 299.3410 50.1953 80.8667 563603.3138 -4.1798 -4.1561 PRESSURE: 5690000 0.370575 8.10498 7.07932 8.10619 26.7669 36.6622 7.07929 36.6619 -151.375 GPRESSURE: 5690000 -5.84397 -23.8538 -5.34877 5.02674 78.1917 10.3125 -3.53286 21.2603 -95.1714 PRESSAVG: 5690000 -11.4646 -2.23314 -14.2537 -2.23311 -39.9015 31.7525 -14.2537 31.7525 30.8884 GPRESSAVG: 5690000 -11.5259 -2.29547 -13.9767 -1.90835 -39.7802 32.1519 -14.6276 31.6449 30.8078 TIMING: 5690000 CPU: 14918.6, 0.0025759/step Wall: 14918.6, 0.0025759/step, 3.08392 hours remaining, 208.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5690000 649.1512 1901.6033 1839.9870 105.7093 -213116.6328 18296.2864 0.0000 0.0000 34656.0225 -155667.8732 300.0198 -190323.8956 -155572.2688 299.3153 -41.4125 -7.6079 562491.1561 -6.8259 -6.8328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5690000 WRITING COORDINATES TO RESTART FILE AT STEP 5690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5691000 347.935 -96.6218 26.4396 -96.6211 -9.78221 112.546 26.4397 112.546 386.795 GPRESSURE: 5691000 335.534 -129.193 21.8719 -109.745 55.7864 72.6411 107.616 147.662 432.356 PRESSAVG: 5691000 23.9372 1.53634 -18.1856 1.53635 -41.9151 12.4402 -18.1856 12.4402 29.4179 GPRESSAVG: 5691000 24.0285 1.35965 -18.6747 1.89163 -42.0548 12.5045 -17.7942 12.4276 29.3576 TIMING: 5691000 CPU: 14921.6, 0.00306642/step Wall: 14921.6, 0.00306642/step, 3.67033 hours remaining, 208.386719 MB of memory in use. ENERGY: 5691000 600.6231 1870.9037 1837.2289 106.0825 -213161.2252 18449.2375 0.0000 0.0000 34628.3078 -155668.8417 299.7799 -190297.1495 -155570.7054 299.8748 241.6492 274.5589 561030.7467 3.8133 3.7771 PRESSURE: 5692000 88.9089 49.7677 132.506 49.7693 15.6279 38.4315 132.504 38.4322 233.921 GPRESSURE: 5692000 123.919 39.8206 125.382 -54.0297 32.6705 47.0652 132.498 37.7556 274.053 PRESSAVG: 5692000 25.9623 -7.39088 -4.22367 -7.39088 -13.3166 31.0802 -4.22366 31.0802 4.14391 GPRESSAVG: 5692000 26.0927 -7.30638 -3.9469 -8.20443 -13.5211 31.3317 -4.53511 31.1484 4.3276 TIMING: 5692000 CPU: 14924.2, 0.00256168/step Wall: 14924.2, 0.00256168/step, 3.06548 hours remaining, 208.386719 MB of memory in use. ENERGY: 5692000 656.3454 1915.0736 1841.5363 107.2994 -212949.3541 18112.5675 0.0000 0.0000 34484.0680 -155832.4639 298.5312 -190316.5319 -155741.9127 299.4269 112.8193 143.5473 559984.7031 5.5965 5.6331 LDB: ============= START OF LOAD BALANCING ============== 14928.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14928.2 LDB: =============== DONE WITH MIGRATION ================ 14928.2 LDB: ============= START OF LOAD BALANCING ============== 14928.5 LDB: Largest compute 5796 load 0.021356 is 17.8% of average load 0.119786 LDB: Average compute 0.001359 is 1.1% of average load 0.119786 LDB: TIME 14928.5 LOAD: AVG 0.119786 MAX 0.161328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.926 MB LDB: TIME 14928.5 LOAD: AVG 0.119786 MAX 0.161328 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: TIME 14928.5 LOAD: AVG 0.119786 MAX 0.161328 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: ============== END OF LOAD BALANCING =============== 14928.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14928.5 PRESSURE: 5693000 261.751 8.885 59.0918 8.88514 133.973 -200.26 59.0916 -200.258 -55.5 GPRESSURE: 5693000 290.062 -63.7149 21.7656 -41.4136 123.746 -184.734 25.1323 -131.145 33.3916 PRESSAVG: 5693000 17.4031 19.713 -17.372 19.713 -21.3452 31.1265 -17.372 31.1265 5.71654 GPRESSAVG: 5693000 17.0502 19.445 -18.2293 20.1272 -21.3562 30.8165 -17.3052 31.4542 6.09867 TIMING: 5693000 CPU: 14926.8, 0.0025733/step Wall: 14926.8, 0.0025733/step, 3.07867 hours remaining, 209.667969 MB of memory in use. ENERGY: 5693000 626.0402 1881.7077 1818.0632 105.6128 -213152.0576 18335.9082 0.0000 0.0000 34465.1449 -155919.5805 298.3674 -190384.7254 -155818.1906 298.7372 113.4082 149.0668 562664.8610 0.5915 0.5975 PRESSURE: 5694000 91.4103 4.71825 87.0057 4.71892 -192.445 -124.455 87.0056 -124.457 -131.19 GPRESSURE: 5694000 107.14 -47.3094 55.5161 55.7482 -104.766 -87.6245 95.991 -78.8757 -121.525 PRESSAVG: 5694000 4.9496 -3.80959 1.72594 -3.80955 3.19894 -1.60717 1.72594 -1.60718 -7.26189 GPRESSAVG: 5694000 5.27551 -3.58753 2.05028 -4.009 3.08756 -1.47954 2.00606 -2.25783 -7.55318 TIMING: 5694000 CPU: 14929.3, 0.00256093/step Wall: 14929.3, 0.00256093/step, 3.06316 hours remaining, 209.871094 MB of memory in use. ENERGY: 5694000 641.6417 1858.2991 1873.5147 122.0917 -213175.8496 18138.4071 0.0000 0.0000 34618.5760 -155923.3192 299.6957 -190541.8952 -155824.4582 298.6836 -77.4082 -39.7169 561525.9467 0.2955 0.2700 PRESSURE: 5695000 -87.8877 167.732 -22.4528 167.732 -196.25 -63.4082 -22.4518 -63.4097 -94.6124 GPRESSURE: 5695000 -36.483 137.399 -53.0572 147.798 -247.413 -118.615 39.901 -15.046 -6.34081 PRESSAVG: 5695000 4.99705 -4.51962 -13.9167 -4.51963 -15.3068 -17.8986 -13.9167 -17.8986 10.1114 GPRESSAVG: 5695000 4.73393 -4.50283 -13.709 -4.47334 -15.384 -17.988 -14.493 -17.2481 10.6424 TIMING: 5695000 CPU: 14931.9, 0.0025628/step Wall: 14931.9, 0.0025628/step, 3.06468 hours remaining, 209.871094 MB of memory in use. ENERGY: 5695000 624.3296 1931.3240 1832.7003 106.7803 -212709.1390 17956.9211 0.0000 0.0000 34614.2212 -155642.8625 299.6580 -190257.0837 -155547.7192 299.5917 -126.2501 -96.7456 561221.7593 -0.0661 -0.0026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5695000 WRITING COORDINATES TO RESTART FILE AT STEP 5695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5696000 -56.0525 57.634 -12.7479 57.6343 -151.232 38.9947 -12.7488 38.9973 -127.526 GPRESSURE: 5696000 -12.5912 23.7767 57.768 60.2927 -118.667 -71.5134 -66.076 56.0859 -107.71 PRESSAVG: 5696000 -16.3322 28.1062 14.2168 28.1063 -14.3351 13.486 14.2168 13.4859 27.5665 GPRESSAVG: 5696000 -16.2464 28.0032 14.2534 28.3978 -14.2524 13.3984 14.5566 13.2724 27.3174 TIMING: 5696000 CPU: 14934.5, 0.00260156/step Wall: 14934.5, 0.00260156/step, 3.1103 hours remaining, 209.871094 MB of memory in use. ENERGY: 5696000 655.0519 1904.8060 1848.4947 103.7086 -213172.1600 17976.9556 0.0000 0.0000 34712.9621 -155970.1811 300.5128 -190683.1432 -155875.3909 299.3576 -111.6034 -79.6561 561869.5809 -1.0336 -1.0604 LDB: ============= START OF LOAD BALANCING ============== 14938.5 LDB: ============== END OF LOAD BALANCING =============== 14938.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14938.5 LDB: ============= START OF LOAD BALANCING ============== 14938.8 LDB: Largest compute 5785 load 0.023550 is 19.7% of average load 0.119782 LDB: Average compute 0.001361 is 1.1% of average load 0.119782 LDB: TIME 14938.8 LOAD: AVG 0.119782 MAX 0.161097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.672 MB LDB: TIME 14938.8 LOAD: AVG 0.119782 MAX 0.161097 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: TIME 14938.8 LOAD: AVG 0.119782 MAX 0.161097 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: ============== END OF LOAD BALANCING =============== 14938.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14938.8 PRESSURE: 5697000 186.283 -169.091 70.8796 -169.091 6.40459 -107.299 70.879 -107.299 468.965 GPRESSURE: 5697000 266.358 -155.36 56.6628 -165.054 16.034 -105.964 32.416 -61.5202 469.227 PRESSAVG: 5697000 -6.66831 -4.21382 7.81632 -4.21385 6.31105 -31.4968 7.81633 -31.4968 6.32971 GPRESSAVG: 5697000 -6.72111 -4.2442 7.42273 -4.4617 6.51166 -30.7928 8.21272 -31.7979 6.19168 TIMING: 5697000 CPU: 14937.1, 0.00258509/step Wall: 14937.1, 0.00258509/step, 3.08991 hours remaining, 208.386719 MB of memory in use. ENERGY: 5697000 663.2161 1870.1865 1861.8815 117.4470 -213709.3576 18543.9640 0.0000 0.0000 34388.9592 -156263.7034 297.7079 -190652.6626 -156171.0333 298.0559 220.5508 250.5398 560643.8060 1.9908 1.9941 PRESSURE: 5698000 23.2204 -63.0975 124.047 -63.097 -46.9181 137.966 124.047 137.966 261.417 GPRESSURE: 5698000 44.6191 -86.721 183.504 33.2484 35.5326 131.104 83.5436 79.3758 269.785 PRESSAVG: 5698000 0.238388 -27.1605 -5.44648 -27.1605 -23.6276 57.1002 -5.44651 57.1001 7.7508 GPRESSAVG: 5698000 0.479274 -27.053 -5.04021 -27.427 -23.9072 56.5401 -6.11267 57.0486 8.03488 TIMING: 5698000 CPU: 14939.7, 0.00256774/step Wall: 14939.7, 0.00256774/step, 3.06844 hours remaining, 208.386719 MB of memory in use. ENERGY: 5698000 645.8113 1907.7978 1827.0019 100.1481 -213619.4305 18474.4622 0.0000 0.0000 34495.3982 -156168.8109 298.6293 -190664.2091 -156073.1486 297.8951 79.2399 116.6456 561122.7248 -5.2128 -5.1310 PRESSURE: 5699000 381.377 64.0838 -81.5317 64.0837 213.952 -131.758 -81.5318 -131.759 178.727 GPRESSURE: 5699000 365.494 -3.10063 -53.7019 126.24 295.429 -126.084 -142.404 -54.3451 223.988 PRESSAVG: 5699000 18.826 15.6524 -25.2451 15.6524 -2.35261 4.24808 -25.245 4.24806 11.3217 GPRESSAVG: 5699000 18.7153 15.7396 -25.671 15.4479 -2.13144 4.14886 -24.7014 4.25646 11.3382 TIMING: 5699000 CPU: 14942.2, 0.00256786/step Wall: 14942.2, 0.00256786/step, 3.06788 hours remaining, 208.386719 MB of memory in use. ENERGY: 5699000 613.6132 1876.0876 1804.9396 114.8965 -214088.1833 18986.4297 0.0000 0.0000 34244.9811 -156447.2357 296.4614 -190692.2168 -156357.9333 297.5513 258.0188 294.9701 562241.3620 9.2650 9.3074 PRESSURE: 5700000 -25.4045 72.7462 -85.2733 72.7471 -303.836 2.97089 -85.2741 2.97186 194.045 GPRESSURE: 5700000 24.0858 56.6953 2.78972 184.793 -262.365 -3.95436 -89.6115 -0.22377 205.337 PRESSAVG: 5700000 10.9191 13.1568 -0.00373889 13.1568 -16.5365 23.6348 -0.00371657 23.6349 9.11873 GPRESSAVG: 5700000 10.8214 13.1791 0.374833 13.4228 -16.6095 23.6046 0.00296317 23.8331 9.15507 TIMING: 5700000 CPU: 14944.8, 0.00257263/step Wall: 14944.8, 0.00257263/step, 3.07287 hours remaining, 208.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5700000 614.8813 1883.4927 1828.5604 108.3706 -213085.5876 18147.9167 0.0000 0.0000 34423.0333 -156079.3323 298.0028 -190502.3657 -155975.7343 297.9136 -45.0650 -10.9807 563318.0185 1.1671 1.1223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5700000 WRITING COORDINATES TO RESTART FILE AT STEP 5700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14948.8 LDB: ============== END OF LOAD BALANCING =============== 14948.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14948.8 LDB: ============= START OF LOAD BALANCING ============== 14949.1 LDB: Largest compute 5785 load 0.023834 is 19.9% of average load 0.119762 LDB: Average compute 0.001361 is 1.1% of average load 0.119762 LDB: TIME 14949.1 LOAD: AVG 0.119762 MAX 0.16277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 14949.1 LOAD: AVG 0.119762 MAX 0.16277 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 14949.1 LOAD: AVG 0.119762 MAX 0.16277 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 14949.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14949.1 PRESSURE: 5701000 -171.356 -167.295 14.2476 -167.295 14.3681 71.7429 14.2472 71.7421 78.5953 GPRESSURE: 5701000 -87.9009 -99.2061 -25.6687 -127.242 32.0439 153.821 30.0371 25.9836 90.1329 PRESSAVG: 5701000 35.9761 -21.7204 11.8094 -21.7205 -28.1561 3.1956 11.8094 3.19558 2.76025 GPRESSAVG: 5701000 36.0584 -21.9118 11.3236 -21.7277 -27.966 3.35192 11.8665 2.69321 2.59827 TIMING: 5701000 CPU: 14947.4, 0.00259788/step Wall: 14947.4, 0.00259788/step, 3.10231 hours remaining, 208.898438 MB of memory in use. ENERGY: 5701000 614.1116 1883.7426 1841.7092 107.5978 -213055.2815 18136.1756 0.0000 0.0000 34571.0847 -155900.8600 299.2845 -190471.9446 -155805.8686 298.7847 -26.1307 11.4253 561417.9993 3.5268 3.5636 PRESSURE: 5702000 -134.778 -2.914 -27.125 -2.9133 81.6044 -102.095 -27.1249 -102.096 -7.96827 GPRESSURE: 5702000 -113.688 72.9378 18.6853 18.134 137.116 -80.2428 33.6062 -129.522 4.24908 PRESSAVG: 5702000 -29.4802 -14.5349 -7.41435 -14.535 9.07229 13.3698 -7.41434 13.3698 33.2152 GPRESSAVG: 5702000 -29.786 -14.2367 -7.31573 -14.7827 8.98202 13.1437 -7.23106 13.448 33.5076 TIMING: 5702000 CPU: 14950, 0.00256832/step Wall: 14950, 0.00256832/step, 3.06629 hours remaining, 208.898438 MB of memory in use. ENERGY: 5702000 608.6362 1925.9877 1822.7117 111.0629 -212886.7662 18098.8776 0.0000 0.0000 34521.2339 -155798.2562 298.8530 -190319.4902 -155696.2416 299.0957 -20.3807 9.2255 562805.1326 4.2691 4.2346 PRESSURE: 5703000 -161.977 104 -91.3652 104.001 -169.201 120.046 -91.3658 120.045 -58.9724 GPRESSURE: 5703000 -126.317 20.2371 -71.1687 219.801 -136.142 53.3892 -100.572 -2.98743 -35.3479 PRESSAVG: 5703000 4.98141 -20.2965 10.9967 -20.2966 -27.4423 -18.6664 10.9968 -18.6665 9.052 GPRESSAVG: 5703000 5.08211 -20.5419 11.636 -20.1143 -27.5806 -18.492 10.4924 -18.54 9.29807 TIMING: 5703000 CPU: 14952.5, 0.00257108/step Wall: 14952.5, 0.00257108/step, 3.06887 hours remaining, 208.898438 MB of memory in use. ENERGY: 5703000 645.7817 1845.0507 1825.3597 116.7174 -212615.1627 17960.6494 0.0000 0.0000 34503.1886 -155718.4152 298.6968 -190221.6039 -155617.5364 298.6695 -130.0503 -99.2690 562907.5252 -4.4696 -4.4001 PRESSURE: 5704000 -367.836 -5.36346 -70.8303 -5.36424 -112.535 -1.37716 -70.8298 -1.37872 38.0026 GPRESSURE: 5704000 -285.796 24.8509 -115.925 22.492 -81.0536 90.631 -37.9065 -34.2509 29.6236 PRESSAVG: 5704000 24.849 34.4847 -17.0268 34.4848 -21.0809 -28.7205 -17.0268 -28.7205 -8.0442 GPRESSAVG: 5704000 25.2309 34.5144 -16.9864 34.7836 -21.0417 -29.3052 -16.7283 -28.6125 -8.44104 TIMING: 5704000 CPU: 14955.1, 0.00258375/step Wall: 14955.1, 0.00258375/step, 3.08327 hours remaining, 208.898438 MB of memory in use. ENERGY: 5704000 631.3221 1894.5113 1822.7278 107.9235 -212371.0297 17729.7417 0.0000 0.0000 34436.0917 -155748.7117 298.1159 -190184.8033 -155648.5129 299.3974 -147.4563 -112.4087 560776.0346 -1.4253 -1.4173 LDB: ============= START OF LOAD BALANCING ============== 14959.1 LDB: ============== END OF LOAD BALANCING =============== 14959.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14959.1 LDB: ============= START OF LOAD BALANCING ============== 14959.4 LDB: Largest compute 5795 load 0.022930 is 19.1% of average load 0.119780 LDB: Average compute 0.001355 is 1.1% of average load 0.119780 LDB: TIME 14959.4 LOAD: AVG 0.11978 MAX 0.165998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 14959.4 LOAD: AVG 0.11978 MAX 0.165998 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 14959.4 LOAD: AVG 0.11978 MAX 0.165998 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14959.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14959.4 PRESSURE: 5705000 -142.183 63.3676 -167.277 63.3689 -198.503 -152.575 -167.276 -152.575 -163.015 GPRESSURE: 5705000 -127.992 101.352 -205.818 104.166 -147.303 -142.748 -190.032 -56.7382 -121.005 PRESSAVG: 5705000 -2.41008 -1.73874 -25.509 -1.73874 -2.09373 -7.09492 -25.509 -7.09491 -6.44078 GPRESSAVG: 5705000 -2.65428 -1.57314 -25.4313 -1.75967 -1.97564 -7.08287 -25.6941 -6.81064 -6.34218 TIMING: 5705000 CPU: 14957.7, 0.00258798/step Wall: 14957.7, 0.00258798/step, 3.0876 hours remaining, 209.667969 MB of memory in use. ENERGY: 5705000 636.6417 1832.7652 1808.7170 98.7913 -212850.9968 17992.7126 0.0000 0.0000 34761.7802 -155719.5888 300.9354 -190481.3690 -155622.0832 299.0719 -167.9004 -132.1001 562067.1966 -3.6482 -3.6574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5705000 WRITING COORDINATES TO RESTART FILE AT STEP 5705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5706000 32.3246 39.4131 -37.089 39.4129 -59.6864 -41.3618 -37.0898 -41.3622 -183.349 GPRESSURE: 5706000 39.832 -47.2597 -45.7101 51.6958 -2.75056 23.4271 -36.3799 -26.0766 -142.865 PRESSAVG: 5706000 -27.8756 1.65935 -1.13644 1.65935 -12.2156 -9.12327 -1.13649 -9.12328 37.309 GPRESSAVG: 5706000 -27.7301 1.18884 -1.38395 1.85899 -12.2163 -9.19069 -0.934943 -9.57878 37.2637 TIMING: 5706000 CPU: 14960.4, 0.00272493/step Wall: 14960.4, 0.00272493/step, 3.25024 hours remaining, 209.667969 MB of memory in use. ENERGY: 5706000 652.5395 1872.0085 1803.9517 105.5423 -212617.8593 17982.8108 0.0000 0.0000 34220.8992 -155980.1075 296.2530 -190201.0067 -155887.5242 298.4253 -70.2369 -35.2612 562441.5482 -0.9274 -0.8942 PRESSURE: 5707000 181.425 2.32435 217.312 2.32487 36.4071 -56.6641 217.311 -56.6647 42.9789 GPRESSURE: 5707000 246.097 -28.6889 228.606 -46.6711 58.8727 -67.5978 246.718 -83.5757 54.9001 PRESSAVG: 5707000 -23.9883 -4.35933 0.292335 -4.35939 31.0116 -19.5421 0.292328 -19.5422 -14.8477 GPRESSAVG: 5707000 -23.7736 -3.94017 0.337964 -4.69504 31.0394 -19.0843 0.493252 -19.757 -14.8857 TIMING: 5707000 CPU: 14963, 0.00256483/step Wall: 14963, 0.00256483/step, 3.05856 hours remaining, 209.667969 MB of memory in use. ENERGY: 5707000 639.1857 1942.6844 1844.6115 114.7775 -212848.3958 18155.8533 0.0000 0.0000 34310.5492 -155840.7340 297.0291 -190151.2833 -155749.0767 298.1377 86.9370 119.9567 561242.9788 -2.6081 -2.5400 PRESSURE: 5708000 -134.588 35.7519 -38.9873 35.751 130.929 -11.6044 -38.9877 -11.6063 -59.4867 GPRESSURE: 5708000 -102.338 66.3593 -123.243 -3.7593 144.696 -50.5712 -44.349 7.83972 -8.70604 PRESSAVG: 5708000 64.9953 -9.29531 -5.287 -9.29533 -21.9957 6.03107 -5.28705 6.03107 -43.5904 GPRESSAVG: 5708000 64.793 -9.4823 -4.87165 -9.60137 -22.1708 5.35441 -5.6298 6.09858 -43.4544 TIMING: 5708000 CPU: 14965.6, 0.00256575/step Wall: 14965.6, 0.00256575/step, 3.05894 hours remaining, 209.667969 MB of memory in use. ENERGY: 5708000 620.5672 1920.3790 1842.2328 117.9386 -212823.9979 18036.8884 0.0000 0.0000 34642.9567 -155643.0351 299.9067 -190285.9918 -155543.5222 298.6945 -21.0487 11.2176 563251.1501 -0.1970 -0.2774 LDB: ============= START OF LOAD BALANCING ============== 14969.6 LDB: ============== END OF LOAD BALANCING =============== 14969.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14969.6 LDB: ============= START OF LOAD BALANCING ============== 14969.8 LDB: Largest compute 5785 load 0.023591 is 19.7% of average load 0.119764 LDB: Average compute 0.001360 is 1.1% of average load 0.119764 LDB: TIME 14969.8 LOAD: AVG 0.119764 MAX 0.16686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.219 MB LDB: TIME 14969.8 LOAD: AVG 0.119764 MAX 0.16686 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.219 MB LDB: TIME 14969.8 LOAD: AVG 0.119764 MAX 0.16686 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14969.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14969.9 PRESSURE: 5709000 -448.445 -164.316 -73.8298 -164.316 24.8946 -46.1472 -73.8298 -46.1494 -29.3427 GPRESSURE: 5709000 -414.329 -177.167 -78.2549 -67.6887 38.0113 -79.8214 -33.3028 -29.9755 18.029 PRESSAVG: 5709000 14.2699 -13.6459 -6.82028 -13.6458 -12.2668 27.4727 -6.82025 27.4726 2.54257 GPRESSAVG: 5709000 14.4421 -13.0643 -7.37522 -13.8074 -12.2523 27.9986 -6.38626 27.2225 2.50719 TIMING: 5709000 CPU: 14968.1, 0.00257846/step Wall: 14968.1, 0.00257846/step, 3.07338 hours remaining, 208.589844 MB of memory in use. ENERGY: 5709000 652.7177 1884.7921 1843.5842 105.3114 -212502.6617 17915.8033 0.0000 0.0000 34680.2360 -155420.2171 300.2295 -190100.4532 -155322.4272 299.6585 -150.9644 -119.4295 562382.4605 1.5152 1.5657 PRESSURE: 5710000 -82.8653 -197.063 208.446 -197.065 24.8564 -116.653 208.444 -116.653 223.525 GPRESSURE: 5710000 -42.4775 -140.195 147.472 -148.88 35.2 -75.4351 234.902 -128.994 272.555 PRESSAVG: 5710000 -4.21971 11.6128 -6.52479 11.6128 22.5658 16.5353 -6.52478 16.5353 -9.61733 GPRESSAVG: 5710000 -4.36054 11.2635 -6.61967 11.6419 22.7645 16.1294 -6.95731 16.6119 -9.58142 TIMING: 5710000 CPU: 14970.7, 0.00257173/step Wall: 14970.7, 0.00257173/step, 3.06464 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5710000 629.3149 1883.2899 1815.1549 111.0924 -212707.2830 18272.7646 0.0000 0.0000 34789.4650 -155206.2015 301.1751 -189995.6664 -155106.0710 300.8526 55.1722 88.4258 564350.9358 2.9096 2.9408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5710000 WRITING COORDINATES TO RESTART FILE AT STEP 5710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5711000 53.1143 -54.0791 71.8829 -54.0802 135.245 -68.3005 71.8825 -68.3002 -49.8545 GPRESSURE: 5711000 66.5847 -4.95005 97.838 -40.0149 202.775 -90.8801 -14.1081 23.3449 -34.859 PRESSAVG: 5711000 -23.4549 -20.3684 4.66927 -20.3684 20.8444 -7.38517 4.66927 -7.38524 -10.0723 GPRESSAVG: 5711000 -23.4782 -20.1675 4.88097 -20.1479 20.7379 -7.19376 4.94584 -7.08616 -9.86306 TIMING: 5711000 CPU: 14973.5, 0.00277757/step Wall: 14973.5, 0.00277757/step, 3.30916 hours remaining, 208.589844 MB of memory in use. ENERGY: 5711000 656.5541 1869.8301 1861.0544 111.8480 -212652.3972 18245.1925 0.0000 0.0000 34655.6224 -155252.2956 300.0164 -189907.9180 -155154.0825 300.5555 46.1682 78.1668 563208.6233 -4.2276 -4.2011 PRESSURE: 5712000 -272.632 33.7773 37.6247 33.7781 -252.739 151.324 37.6252 151.325 -93.0399 GPRESSURE: 5712000 -250.128 43.1477 196.51 -12.9557 -223.965 250.409 -12.6306 140.3 -49.1236 PRESSAVG: 5712000 -1.04216 7.96414 32.4479 7.96413 -4.66694 -12.8036 32.4479 -12.8036 17.5927 GPRESSAVG: 5712000 -0.644447 7.69594 32.6013 7.68949 -4.6103 -12.9829 31.9333 -12.9594 17.2582 TIMING: 5712000 CPU: 14976.1, 0.00257935/step Wall: 14976.1, 0.00257935/step, 3.07229 hours remaining, 208.589844 MB of memory in use. ENERGY: 5712000 654.3711 1932.2313 1818.1569 114.7056 -212547.6374 17964.7604 0.0000 0.0000 34821.6934 -155241.7189 301.4541 -190063.4123 -155139.5626 300.5985 -206.1370 -174.4055 561398.5444 3.9612 4.0012 LDB: ============= START OF LOAD BALANCING ============== 14980.1 LDB: ============== END OF LOAD BALANCING =============== 14980.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14980.1 LDB: ============= START OF LOAD BALANCING ============== 14980.4 LDB: Largest compute 5785 load 0.024390 is 20.4% of average load 0.119721 LDB: Average compute 0.001363 is 1.1% of average load 0.119721 LDB: TIME 14980.4 LOAD: AVG 0.119721 MAX 0.166368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 14980.4 LOAD: AVG 0.119721 MAX 0.166368 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: TIME 14980.4 LOAD: AVG 0.119721 MAX 0.166368 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14980.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14980.4 PRESSURE: 5713000 -40.2495 -88.4076 -90.4838 -88.408 -2.27406 42.2244 -90.4841 42.2245 -94.8243 GPRESSURE: 5713000 -69.1858 -101.978 -113.039 -79.3151 62.8158 -51.5238 -88.5035 64.294 -20.3603 PRESSAVG: 5713000 -14.9593 11.0252 -17.8656 11.0252 13.7192 24.2595 -17.8656 24.2595 11.1974 GPRESSAVG: 5713000 -15.3197 10.8871 -17.8899 11.3401 14.1471 24.601 -17.6012 24.2615 11.1223 TIMING: 5713000 CPU: 14978.7, 0.00259048/step Wall: 14978.7, 0.00259048/step, 3.08483 hours remaining, 209.101562 MB of memory in use. ENERGY: 5713000 648.8015 1950.1052 1869.8193 110.7691 -212773.6547 18146.8320 0.0000 0.0000 34654.4199 -155392.9078 300.0060 -190047.3277 -155307.2372 300.9201 -45.7826 -8.9101 561508.8740 3.3191 3.3166 PRESSURE: 5714000 -144.667 -121.926 60.9357 -121.927 60.7715 65.8087 60.9345 65.8091 -154.615 GPRESSURE: 5714000 -91.18 -103.774 51.0977 -110.125 47.4692 43.907 79.7955 77.6679 -99.7972 PRESSAVG: 5714000 15.1846 2.90302 51.9543 2.90306 22.4023 -18.3749 51.9543 -18.375 -30.5319 GPRESSAVG: 5714000 15.5963 3.41097 51.7183 2.59894 22.3013 -18.5226 52.137 -18.5684 -30.9069 TIMING: 5714000 CPU: 14981.2, 0.00257774/step Wall: 14981.2, 0.00257774/step, 3.06894 hours remaining, 209.101562 MB of memory in use. ENERGY: 5714000 679.9476 1908.4740 1861.5838 111.0622 -212692.8229 18251.3278 0.0000 0.0000 34541.2353 -155339.1922 299.0261 -189880.4275 -155241.7068 300.1686 -79.5032 -47.8360 562557.9107 2.3517 2.3302 PRESSURE: 5715000 138.644 -46.0167 134.447 -46.0154 -60.7916 3.10337 134.448 3.1056 44.267 GPRESSURE: 5715000 200.42 -86.1847 222.415 0.644943 -25.0146 5.47141 64.9004 78.8115 46.0903 PRESSAVG: 5715000 1.08498 -5.45387 14.1343 -5.45388 36.5647 24.5911 14.1342 24.591 -28.0445 GPRESSAVG: 5715000 1.05543 -5.37625 14.0859 -5.24664 36.2984 24.9864 14.1942 24.3598 -27.9363 TIMING: 5715000 CPU: 14983.8, 0.00258143/step Wall: 14983.8, 0.00258143/step, 3.07262 hours remaining, 209.101562 MB of memory in use. ENERGY: 5715000 640.6806 1925.7281 1812.5049 116.1662 -213211.6466 18284.9866 0.0000 0.0000 34635.9212 -155795.6590 299.8458 -190431.5802 -155700.2551 299.6241 40.7066 73.8318 562166.1520 3.2017 3.1392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5715000 WRITING COORDINATES TO RESTART FILE AT STEP 5715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5716000 -141.247 -44.6008 88.2008 -44.6009 -190.388 -102.973 88.2003 -102.973 -217.858 GPRESSURE: 5716000 -118.594 -1.36488 112.102 -1.56141 -161.528 -113.719 75.5668 -99.2577 -173.795 PRESSAVG: 5716000 -6.96544 -3.11651 8.47251 -3.11647 4.18999 -18.4268 8.47254 -18.4268 21.2307 GPRESSAVG: 5716000 -6.91173 -3.17061 8.37173 -3.27184 4.3729 -18.8788 8.18039 -18.3254 21.13 TIMING: 5716000 CPU: 14986.8, 0.00303272/step Wall: 14986.8, 0.00303272/step, 3.60894 hours remaining, 209.101562 MB of memory in use. ENERGY: 5716000 656.4647 1932.4278 1833.6674 101.7303 -213051.0600 18088.2131 0.0000 0.0000 34648.6168 -155789.9399 299.9557 -190438.5567 -155703.8015 299.1447 -183.1644 -151.3055 562559.8732 6.1517 6.1971 LDB: ============= START OF LOAD BALANCING ============== 14990.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14990.9 LDB: =============== DONE WITH MIGRATION ================ 14990.9 LDB: ============= START OF LOAD BALANCING ============== 14991.1 LDB: Largest compute 5785 load 0.024418 is 20.4% of average load 0.119713 LDB: Average compute 0.001360 is 1.1% of average load 0.119713 LDB: TIME 14991.1 LOAD: AVG 0.119713 MAX 0.168076 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 14991.1 LOAD: AVG 0.119713 MAX 0.168076 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 14991.1 LOAD: AVG 0.119713 MAX 0.168076 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: ============== END OF LOAD BALANCING =============== 14991.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14991.1 PRESSURE: 5717000 -114.962 56.9154 73.8207 56.9156 -238.173 -163.246 73.8205 -163.246 -136.611 GPRESSURE: 5717000 -67.6988 8.74958 134.815 61.1209 -224.495 -131.429 29.6564 -98.069 -97.7894 PRESSAVG: 5717000 3.96716 4.44435 24.9166 4.44438 24.5413 1.25424 24.9166 1.25424 -8.20355 GPRESSAVG: 5717000 4.26762 4.33702 24.9952 4.54824 24.3856 1.69464 25.0046 1.35651 -8.45102 TIMING: 5717000 CPU: 14989.4, 0.00259245/step Wall: 14989.4, 0.00259245/step, 3.0843 hours remaining, 209.101562 MB of memory in use. ENERGY: 5717000 665.3100 1905.9734 1806.7568 101.8299 -213004.0709 18135.5353 0.0000 0.0000 34221.3139 -156167.3516 296.2565 -190388.6655 -156073.3369 298.8960 -163.2484 -129.9944 562292.7807 6.7683 6.7341 PRESSURE: 5718000 -16.3024 -161.335 36.9362 -161.335 78.8301 -94.7103 36.935 -94.7104 -23.1777 GPRESSURE: 5718000 56.1782 -119.955 56.0045 -148.134 86.9466 -71.3923 11.2754 -78.9523 -8.24818 PRESSAVG: 5718000 7.62615 4.96577 8.62919 4.96576 9.71756 -50.5885 8.62917 -50.5885 1.89004 GPRESSAVG: 5718000 7.21083 5.30463 8.40774 4.58268 9.77773 -50.3366 8.98526 -50.805 2.26247 TIMING: 5718000 CPU: 14992, 0.00257855/step Wall: 14992, 0.00257855/step, 3.06704 hours remaining, 209.101562 MB of memory in use. ENERGY: 5718000 639.7239 1888.3264 1842.7051 116.3802 -213198.7015 18260.1690 0.0000 0.0000 34711.6293 -155739.7676 300.5012 -190451.3969 -155643.7851 298.4491 13.1167 44.9589 560566.7739 6.4113 6.4170 PRESSURE: 5719000 152.386 73.9802 -95.6259 73.979 -38.734 83.3356 -95.6265 83.3355 34.2808 GPRESSURE: 5719000 175.947 30.3518 -131.911 50.1459 26.4981 104.056 -137.667 83.657 47.1812 PRESSAVG: 5719000 5.54956 -7.24551 9.37581 -7.24544 14.1727 -26.8873 9.37582 -26.8872 -18.346 GPRESSAVG: 5719000 5.49853 -7.58992 9.71242 -6.64384 14.2297 -27.2967 9.09071 -26.3784 -18.3487 TIMING: 5719000 CPU: 14994.6, 0.00258398/step Wall: 14994.6, 0.00258398/step, 3.07278 hours remaining, 209.101562 MB of memory in use. ENERGY: 5719000 636.6369 1944.0759 1828.2955 101.4560 -212828.2238 18126.4599 0.0000 0.0000 34634.7134 -155556.5861 299.8354 -190191.2996 -155461.8624 299.5772 49.3111 83.2088 562185.4409 0.4588 0.4598 PRESSURE: 5720000 -84.6478 95.3493 -104.834 95.3481 9.91014 34.8954 -104.834 34.895 -83.1949 GPRESSURE: 5720000 4.77576 195.752 -83.8508 122.866 18.2644 -9.73631 -164.968 7.31787 -80.8664 PRESSAVG: 5720000 2.76186 3.02471 -12.3046 3.02469 -22.8297 4.2549 -12.3046 4.25485 25.7807 GPRESSAVG: 5720000 2.98514 3.13063 -12.4528 3.21179 -22.7825 3.82049 -12.4285 4.21394 25.6052 TIMING: 5720000 CPU: 14997.2, 0.00258773/step Wall: 14997.2, 0.00258773/step, 3.07652 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5720000 664.2545 1850.4278 1832.6301 100.7072 -212432.3539 17913.2159 0.0000 0.0000 34541.1573 -155529.9610 299.0255 -190071.1183 -155430.9714 299.5766 -52.6442 -19.2754 561156.7072 1.9043 1.9359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5720000 WRITING COORDINATES TO RESTART FILE AT STEP 5720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15001.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15001.3 LDB: =============== DONE WITH MIGRATION ================ 15001.3 LDB: ============= START OF LOAD BALANCING ============== 15001.5 LDB: Largest compute 5785 load 0.025760 is 21.5% of average load 0.119768 LDB: Average compute 0.001361 is 1.1% of average load 0.119768 LDB: TIME 15001.5 LOAD: AVG 0.119768 MAX 0.166363 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 15001.5 LOAD: AVG 0.119768 MAX 0.166363 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 15001.5 LOAD: AVG 0.119768 MAX 0.166363 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15001.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15001.6 PRESSURE: 5721000 38.555 189.261 244.796 189.26 283.157 -35.6755 244.797 -35.6739 28.5565 GPRESSURE: 5721000 47.945 108.261 164.142 185.066 328.346 -138.61 271.018 73.5473 73.6858 PRESSAVG: 5721000 -56.7361 12.3133 -24.8419 12.3133 20.6335 -15.3989 -24.8419 -15.3988 45.9696 GPRESSAVG: 5721000 -56.6534 12.183 -25.0515 12.2392 20.4966 -14.7054 -24.5197 -15.6559 46.1202 TIMING: 5721000 CPU: 14999.9, 0.00265886/step Wall: 14999.9, 0.00265886/step, 3.16035 hours remaining, 209.429688 MB of memory in use. ENERGY: 5721000 625.2126 1896.5287 1831.4586 127.5839 -212886.4126 18230.1991 0.0000 0.0000 34431.7778 -155743.6518 298.0785 -190175.4296 -155653.6267 299.1675 116.7562 149.9923 561667.2055 3.2890 3.3211 PRESSURE: 5722000 -7.54668 -147.422 -47.7742 -147.422 31.6923 -158.202 -47.7748 -158.202 123.186 GPRESSURE: 5722000 3.32692 -154.104 -1.74868 -22.0475 65.2927 -143.216 -7.1868 -245.859 187.987 PRESSAVG: 5722000 2.48882 63.4943 32.95 63.4944 29.2474 -19.4464 32.95 -19.4464 -12.5023 GPRESSAVG: 5722000 2.21588 63.2163 33.3886 63.6815 29.3683 -19.7414 32.8753 -19.2658 -12.5065 TIMING: 5722000 CPU: 15002.4, 0.00258004/step Wall: 15002.4, 0.00258004/step, 3.06594 hours remaining, 209.429688 MB of memory in use. ENERGY: 5722000 633.6441 1944.3398 1855.8176 102.5459 -213082.2654 18277.4721 0.0000 0.0000 34486.5070 -155781.9389 298.5523 -190268.4459 -155690.1262 299.2965 49.1105 85.5355 561823.2731 6.4113 6.3592 PRESSURE: 5723000 -193.165 93.1371 24.6146 93.1371 -91.0617 -154.2 24.615 -154.199 70.7373 GPRESSURE: 5723000 -131.597 131.636 1.71271 29.1932 -100.471 -134.015 56.2609 -170.156 115.787 PRESSAVG: 5723000 34.7049 -10.7621 14.2115 -10.7621 -4.14821 13.3476 14.2115 13.3476 -24.7581 GPRESSAVG: 5723000 34.8596 -10.2769 14.0444 -10.9764 -4.203 13.2791 13.7967 13.2677 -24.5814 TIMING: 5723000 CPU: 15005, 0.00257525/step Wall: 15005, 0.00257525/step, 3.05954 hours remaining, 209.429688 MB of memory in use. ENERGY: 5723000 621.0946 1917.8126 1834.3641 109.5490 -212970.5918 18129.5407 0.0000 0.0000 34651.5579 -155706.6729 299.9812 -190358.2308 -155613.3238 299.2881 -71.1632 -38.7604 561922.6669 1.9329 2.0251 PRESSURE: 5724000 -226.736 136.405 9.86514 136.404 -164.935 33.5924 9.86474 33.5923 -272.333 GPRESSURE: 5724000 -226.873 67.2252 78.2286 134.728 -94.5182 92.7804 -20.4813 -39.4236 -247.615 PRESSAVG: 5724000 1.76578 -23.1968 -15.2356 -23.1969 -29.3227 8.60402 -15.2356 8.60398 33.5606 GPRESSAVG: 5724000 1.80025 -24.1168 -15.2629 -23.3044 -29.3186 8.73073 -14.9679 8.20466 33.5374 TIMING: 5724000 CPU: 15007.6, 0.00257481/step Wall: 15007.6, 0.00257481/step, 3.05831 hours remaining, 209.429688 MB of memory in use. ENERGY: 5724000 655.3679 1873.2620 1824.0172 118.0020 -212706.9175 17841.6447 0.0000 0.0000 34562.6640 -155831.9596 299.2116 -190394.6237 -155737.1083 299.4003 -221.3348 -189.6688 562774.6815 2.0012 2.0064 LDB: ============= START OF LOAD BALANCING ============== 15011.6 LDB: ============== END OF LOAD BALANCING =============== 15011.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15011.6 LDB: ============= START OF LOAD BALANCING ============== 15011.9 LDB: Largest compute 5785 load 0.026161 is 21.9% of average load 0.119711 LDB: Average compute 0.001365 is 1.1% of average load 0.119711 LDB: TIME 15011.9 LOAD: AVG 0.119711 MAX 0.166309 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15011.9 LOAD: AVG 0.119711 MAX 0.166309 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.23 MB LDB: TIME 15011.9 LOAD: AVG 0.119711 MAX 0.166309 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.23 MB LDB: ============== END OF LOAD BALANCING =============== 15011.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15011.9 PRESSURE: 5725000 -13.8217 -4.12819 -16.5232 -4.12849 -116.355 85.6796 -16.5224 85.6778 74.3723 GPRESSURE: 5725000 109.675 48.0355 -24.0251 82.6004 -95.7503 147.723 -37.7964 74.9709 33.0139 PRESSAVG: 5725000 5.91989 6.15626 -40.3052 6.15623 -24.8715 -2.6715 -40.3052 -2.67155 23.8997 GPRESSAVG: 5725000 6.18531 6.43532 -40.3123 6.5239 -24.61 -1.91489 -40.7079 -2.52407 23.7299 TIMING: 5725000 CPU: 15010.2, 0.00259929/step Wall: 15010.2, 0.00259929/step, 3.08666 hours remaining, 212.183594 MB of memory in use. ENERGY: 5725000 648.9161 1877.0230 1854.7156 106.6653 -212557.2159 18115.8224 0.0000 0.0000 34641.9963 -155312.0772 299.8984 -189954.0735 -155219.1342 299.7191 -18.6014 15.6463 564255.1445 1.6493 1.7684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5725000 WRITING COORDINATES TO RESTART FILE AT STEP 5725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5726000 -54.5426 -36.9182 24.1305 -36.9178 -45.5829 153.96 24.1318 153.959 22.3635 GPRESSURE: 5726000 5.48096 -57.7439 44.8006 -18.0073 -51.715 187.056 80.8798 117.415 81.477 PRESSAVG: 5726000 6.58706 15.4991 -2.41084 15.4991 -19.9374 37.2244 -2.41086 37.2244 20.1924 GPRESSAVG: 5726000 6.44989 15.8014 -2.32817 14.7593 -19.958 36.6403 -2.32269 37.137 20.2476 TIMING: 5726000 CPU: 15012.8, 0.00262755/step Wall: 15012.8, 0.00262755/step, 3.11949 hours remaining, 212.253906 MB of memory in use. ENERGY: 5726000 655.5257 1850.7065 1847.3523 107.1587 -212517.4511 17992.4263 0.0000 0.0000 34687.4323 -155376.8494 300.2918 -190064.2817 -155287.6453 300.2294 -25.9207 11.7477 562137.6949 2.2807 2.2465 PRESSURE: 5727000 160.113 0.682466 -16.8895 0.683181 52.6693 -95.8499 -16.888 -95.8487 -28.2474 GPRESSURE: 5727000 167.578 -22.838 -11.37 -33.8073 158.999 -94.7418 -58.4866 -115.594 -48.0923 PRESSAVG: 5727000 17.1293 -13.0712 -5.39704 -13.0712 -16.3414 24.2533 -5.39705 24.2534 10.8257 GPRESSAVG: 5727000 17.2461 -13.1561 -5.4827 -12.6646 -16.4667 24.4543 -5.01408 24.335 11.0293 TIMING: 5727000 CPU: 15015.4, 0.00257874/step Wall: 15015.4, 0.00257874/step, 3.06082 hours remaining, 212.253906 MB of memory in use. ENERGY: 5727000 622.0117 1899.9734 1843.9624 123.0649 -212783.6426 18210.8675 0.0000 0.0000 34385.3583 -155698.4043 297.6767 -190083.7626 -155597.8008 299.8736 61.5116 92.8280 563920.9317 3.8712 3.9362 PRESSURE: 5728000 86.1008 -51.0672 -87.7636 -51.0685 84.6848 -199.424 -87.7646 -199.424 -218.273 GPRESSURE: 5728000 144.132 -71.3818 -83.0662 -55.2137 120.874 -139.026 -84.8345 -159.986 -220.655 PRESSAVG: 5728000 7.60948 30.935 -1.57913 30.935 -31.8964 -32.2929 -1.57915 -32.2929 16.4832 GPRESSAVG: 5728000 7.44015 31.1454 -1.38838 30.4744 -31.7105 -32.1781 -1.69582 -32.2661 16.5772 TIMING: 5728000 CPU: 15018, 0.00258266/step Wall: 15018, 0.00258266/step, 3.06476 hours remaining, 212.253906 MB of memory in use. ENERGY: 5728000 649.2566 1883.0979 1829.9880 109.1117 -212800.5767 17915.5019 0.0000 0.0000 34464.4113 -155949.2093 298.3611 -190413.6206 -155865.5105 298.6003 -15.8290 14.7838 561135.7556 -2.6013 -2.5644 LDB: ============= START OF LOAD BALANCING ============== 15022 LDB: ============== END OF LOAD BALANCING =============== 15022 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15022 LDB: ============= START OF LOAD BALANCING ============== 15022.3 LDB: Largest compute 5785 load 0.026078 is 21.8% of average load 0.119597 LDB: Average compute 0.001360 is 1.1% of average load 0.119597 LDB: TIME 15022.3 LOAD: AVG 0.119597 MAX 0.166737 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15022.3 LOAD: AVG 0.119597 MAX 0.166737 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 15022.3 LOAD: AVG 0.119597 MAX 0.166737 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 15022.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15022.3 PRESSURE: 5729000 116.403 298.375 106.18 298.375 -176.12 49.8864 106.181 49.8841 -172.959 GPRESSURE: 5729000 121.393 279.642 8.68032 294.06 -181.681 86.0304 97.7623 147.02 -70.4802 PRESSAVG: 5729000 -29.2156 34.7828 -30.1781 34.7828 18.4472 8.65883 -30.1781 8.65885 4.50826 GPRESSAVG: 5729000 -29.3197 34.2641 -30.3486 35.1301 18.7087 9.05519 -30.3696 8.66331 4.25659 TIMING: 5729000 CPU: 15020.6, 0.00259547/step Wall: 15020.6, 0.00259547/step, 3.07923 hours remaining, 211.984375 MB of memory in use. ENERGY: 5729000 657.4610 1871.5885 1843.4821 109.1637 -213138.0632 18257.7097 0.0000 0.0000 34763.0141 -155635.6442 300.9461 -190398.6583 -155530.3662 298.9613 -77.5588 -43.5894 564008.5025 -2.0867 -2.1181 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5730000 WRITING COORDINATES TO RESTART FILE AT STEP 5730000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5730000 -326.38 -21.9531 -68.6709 -21.953 -81.587 56.9217 -68.6708 56.9212 -66.5357 GPRESSURE: 5730000 -277.996 12.6839 -27.4749 -0.700038 -67.5671 59.9577 -18.6631 41.7865 -23.1394 PRESSAVG: 5730000 -26.5069 27.4949 22.5248 27.4949 -13.5441 6.6258 22.5248 6.62582 24.1662 GPRESSAVG: 5730000 -26.1493 27.486 23.1108 27.6596 -13.8738 5.92418 22.7044 6.41201 24.249 TIMING: 5730000 CPU: 15023.2, 0.00259303/step Wall: 15023.2, 0.00259303/step, 3.07562 hours remaining, 212.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5730000 679.4876 1873.1012 1810.7208 105.4701 -212179.4656 17805.6869 0.0000 0.0000 34540.0796 -155364.9194 299.0161 -189904.9990 -155261.0858 299.3027 -158.1677 -122.9007 561878.4265 -5.2949 -5.2580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5730000 WRITING VELOCITIES TO RESTART FILE AT STEP 5730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5731000 -130.919 21.0336 -150.245 21.0326 -126.952 104.533 -150.245 104.534 -57.8991 GPRESSURE: 5731000 -105.238 7.87886 -184.289 42.7306 -81.9323 78.6532 -72.6641 79.2527 -28.2428 PRESSAVG: 5731000 -15.2203 14.1467 -3.61264 14.1467 -12.2461 18.2037 -3.61265 18.2037 28.0721 GPRESSAVG: 5731000 -15.4741 14.0451 -4.18877 14.36 -11.9985 18.0006 -3.38865 18.4429 28.0402 TIMING: 5731000 CPU: 15025.7, 0.00258221/step Wall: 15025.7, 0.00258221/step, 3.06207 hours remaining, 212.054688 MB of memory in use. ENERGY: 5731000 636.2032 1905.2395 1854.4496 126.1354 -212421.4759 17914.4189 0.0000 0.0000 34702.2925 -155282.7368 300.4204 -189985.0293 -155191.0656 300.6995 -105.2569 -71.8043 562698.0269 0.2019 0.1892 PRESSURE: 5732000 74.1329 90.387 118.42 90.3881 -170.575 -6.38927 118.42 -6.39076 -111.292 GPRESSURE: 5732000 77.1614 85.3703 225.793 55.612 -79.3239 -1.13178 110.244 -15.1364 -96.0546 PRESSAVG: 5732000 -14.0114 4.30913 -6.39097 4.3091 28.3191 -33.9261 -6.39096 -33.9261 -17.8255 GPRESSAVG: 5732000 -13.9381 4.39892 -6.11015 4.24814 28.3648 -33.4719 -6.63094 -33.9525 -17.7919 TIMING: 5732000 CPU: 15028.3, 0.00257657/step Wall: 15028.3, 0.00257657/step, 3.05466 hours remaining, 212.054688 MB of memory in use. ENERGY: 5732000 610.1307 1891.9024 1819.6727 109.9397 -212708.9816 18080.5828 0.0000 0.0000 34514.6392 -155682.1142 298.7959 -190196.7534 -155586.2870 299.8847 -69.2447 -32.7390 562103.4879 -1.1726 -1.1217 LDB: ============= START OF LOAD BALANCING ============== 15032.3 LDB: ============== END OF LOAD BALANCING =============== 15032.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15032.3 LDB: ============= START OF LOAD BALANCING ============== 15032.6 LDB: Largest compute 5785 load 0.024758 is 20.7% of average load 0.119670 LDB: Average compute 0.001358 is 1.1% of average load 0.119670 LDB: TIME 15032.6 LOAD: AVG 0.11967 MAX 0.167585 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15032.6 LOAD: AVG 0.11967 MAX 0.167585 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 15032.6 LOAD: AVG 0.11967 MAX 0.167585 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15032.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15032.6 PRESSURE: 5733000 -70.931 16.7998 -56.8335 16.8007 50.0974 95.1486 -56.8332 95.1489 -55.9946 GPRESSURE: 5733000 -39.1926 14.8349 -62.3404 -61.4202 83.9 84.1966 -111.952 104.047 -31.157 PRESSAVG: 5733000 -21.8986 -7.74278 10.5141 -7.74278 12.9391 -48.9547 10.5141 -48.9547 15.5772 GPRESSAVG: 5733000 -22.0825 -7.84822 10.3457 -7.61572 12.8824 -49.1486 10.4244 -48.7145 15.6547 TIMING: 5733000 CPU: 15030.9, 0.00259063/step Wall: 15030.9, 0.00259063/step, 3.07062 hours remaining, 208.898438 MB of memory in use. ENERGY: 5733000 622.3990 1891.0450 1831.4593 102.3745 -213134.8409 18255.4202 0.0000 0.0000 34654.4528 -155777.6901 300.0063 -190432.1429 -155680.0584 299.3526 -25.6094 4.5168 562083.3293 2.2059 2.1515 PRESSURE: 5734000 -75.0412 6.13239 -69.1537 6.13344 -1.95581 79.5418 -69.1543 79.5414 46.848 GPRESSURE: 5734000 -32.7337 66.5263 -135.713 -70.3645 29.2116 78.1873 -3.08759 149.283 61.0241 PRESSAVG: 5734000 8.39125 -11.6295 -1.78041 -11.6295 28.7478 -4.25931 -1.78037 -4.25927 -22.9869 GPRESSAVG: 5734000 8.58862 -11.5257 -1.52681 -12.1112 28.924 -4.3621 -1.71584 -4.26317 -23.3882 TIMING: 5734000 CPU: 15033.5, 0.00257204/step Wall: 15033.5, 0.00257204/step, 3.04786 hours remaining, 209.101562 MB of memory in use. ENERGY: 5734000 609.8224 1868.3710 1826.8426 112.3981 -212346.4245 17827.5679 0.0000 0.0000 34222.9159 -155878.5066 296.2704 -190101.4225 -155785.8778 298.9159 -10.0497 19.1674 561616.1915 4.7174 4.7081 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5735000 WRITING COORDINATES TO RESTART FILE AT STEP 5735000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5735000 -100.428 100.26 -85.9162 100.262 -55.4681 -48.7205 -85.9168 -48.7205 -84.0302 GPRESSURE: 5735000 -36.7304 97.9708 -124.889 95.035 -37.9928 -46.7034 -70.7825 16.6468 -61.3682 PRESSAVG: 5735000 24.2196 -1.69933 -0.0962495 -1.69935 -34.5975 6.47583 -0.0962011 6.47583 7.1167 GPRESSAVG: 5735000 24.0461 -1.6326 -0.799929 -1.32221 -34.9198 7.02606 0.00389856 5.95816 7.47889 TIMING: 5735000 CPU: 15036.1, 0.00262136/step Wall: 15036.1, 0.00262136/step, 3.10559 hours remaining, 209.101562 MB of memory in use. ENERGY: 5735000 647.6179 1911.6658 1815.9465 113.9395 -212752.3142 18000.5624 0.0000 0.0000 34336.7671 -155925.8150 297.2560 -190262.5821 -155830.1296 298.3896 -79.9754 -45.3638 561660.0347 -1.0870 -1.1316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5735000 WRITING VELOCITIES TO RESTART FILE AT STEP 5735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5736000 113.234 -108.868 -119.998 -108.868 0.911496 72.8668 -119.998 72.8648 -7.13439 GPRESSURE: 5736000 178.456 1.41995 -94.5799 -138.017 -5.36415 56.899 -127.63 82.7437 14.2965 PRESSAVG: 5736000 43.1433 8.29704 -25.3895 8.29706 2.77472 -11.8484 -25.3895 -11.8484 -30.0399 GPRESSAVG: 5736000 43.0598 8.39026 -25.3223 8.39555 3.0272 -11.9621 -25.4468 -11.5716 -30.1051 TIMING: 5736000 CPU: 15038.7, 0.00257937/step Wall: 15038.7, 0.00257937/step, 3.05513 hours remaining, 209.101562 MB of memory in use. ENERGY: 5736000 624.8169 1828.6014 1833.4754 103.5054 -212956.9061 18203.1431 0.0000 0.0000 34452.2850 -155911.0789 298.2561 -190363.3639 -155817.0177 298.3925 35.6702 62.4628 561388.5399 5.2927 5.3273 LDB: ============= START OF LOAD BALANCING ============== 15042.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15042.7 LDB: =============== DONE WITH MIGRATION ================ 15042.7 LDB: ============= START OF LOAD BALANCING ============== 15043 LDB: Largest compute 5785 load 0.024819 is 20.7% of average load 0.119752 LDB: Average compute 0.001360 is 1.1% of average load 0.119752 LDB: TIME 15043 LOAD: AVG 0.119752 MAX 0.164803 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.93 MB LDB: TIME 15043 LOAD: AVG 0.119752 MAX 0.164803 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.93 MB LDB: TIME 15043 LOAD: AVG 0.119752 MAX 0.164803 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15043 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15043 PRESSURE: 5737000 -438.753 119.216 -4.36127 119.216 -328.527 88.0057 -4.3612 88.0063 -324.081 GPRESSURE: 5737000 -336.642 103.814 -87.8197 89.015 -313.431 17.9499 -16.8628 68.5695 -337.458 PRESSAVG: 5737000 -0.536169 6.41858 -23.4652 6.41859 -0.0338243 8.91534 -23.4651 8.91528 0.180647 GPRESSAVG: 5737000 -0.525344 6.29077 -23.3425 6.17824 -0.218636 9.02123 -23.3661 8.6306 0.248839 TIMING: 5737000 CPU: 15041.3, 0.00259213/step Wall: 15041.3, 0.00259213/step, 3.06951 hours remaining, 210.441406 MB of memory in use. ENERGY: 5737000 655.2566 1957.8130 1818.0731 96.4662 -213008.0202 17884.0598 0.0000 0.0000 34729.6980 -155866.6535 300.6577 -190596.3515 -155768.4036 298.9746 -363.7869 -329.1769 562149.3947 -0.1298 -0.1650 PRESSURE: 5738000 118.742 82.3763 85.8684 82.3766 -120.165 34.0748 85.8679 34.076 -233.284 GPRESSURE: 5738000 162.796 133.609 48.4192 43.002 -81.1131 -53.8331 27.1907 17.8716 -218.045 PRESSAVG: 5738000 -29.0507 -4.17103 1.95534 -4.17107 17.1387 -1.52115 1.95531 -1.52116 24.3396 GPRESSAVG: 5738000 -29.2931 -4.58635 1.7303 -3.77429 17.1483 -1.6256 2.03769 -1.18933 24.3059 TIMING: 5738000 CPU: 15043.8, 0.00257679/step Wall: 15043.8, 0.00257679/step, 3.05064 hours remaining, 210.441406 MB of memory in use. ENERGY: 5738000 661.1185 1908.8267 1861.7950 112.9085 -212817.5543 18115.3724 0.0000 0.0000 34583.3943 -155574.1388 299.3911 -190157.5331 -155477.1095 299.0259 -78.2356 -45.4542 562674.0567 4.1425 4.0537 PRESSURE: 5739000 -139.948 2.95049 -161.001 2.95143 125.418 49.767 -161.001 49.7649 -160.141 GPRESSURE: 5739000 -56.6977 -23.258 -76.8282 8.98915 78.6073 83.1265 -175.734 40.5289 -92.7604 PRESSAVG: 5739000 18.3787 -48.9606 -20.3919 -48.9605 -37.865 32.8832 -20.3919 32.8832 22.9693 GPRESSAVG: 5739000 18.6267 -48.6815 -19.8649 -49.1907 -38.138 32.4445 -20.3163 32.7154 22.9568 TIMING: 5739000 CPU: 15046.4, 0.00257077/step Wall: 15046.4, 0.00257077/step, 3.04279 hours remaining, 210.441406 MB of memory in use. ENERGY: 5739000 604.4951 1875.4685 1834.6215 104.7849 -212814.4027 18008.7587 0.0000 0.0000 34791.5091 -155594.7648 301.1928 -190386.2740 -155498.2241 300.0585 -58.2237 -23.6169 561986.2153 1.1610 1.1485 PRESSURE: 5740000 -203.319 127.099 161.952 127.098 -106.409 -112.578 161.952 -112.577 185.858 GPRESSURE: 5740000 -145.146 142.03 42.0835 111.278 -91.8299 -100.477 208.633 -187.552 210.482 PRESSAVG: 5740000 -8.66274 -12.8536 -2.97404 -12.8536 -18.1918 -6.80822 -2.97404 -6.80819 38.1689 GPRESSAVG: 5740000 -8.81603 -12.9874 -2.96963 -12.6469 -17.9631 -6.34582 -3.09926 -7.26729 38.2449 TIMING: 5740000 CPU: 15049, 0.00258471/step Wall: 15049, 0.00258471/step, 3.05857 hours remaining, 210.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5740000 619.2176 1869.7104 1812.4422 108.4004 -212791.2814 17962.9351 0.0000 0.0000 34691.0978 -155727.4780 300.3235 -190418.5757 -155637.2847 300.0578 -41.2900 -8.8311 560944.6910 3.7715 3.8219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5740000 WRITING COORDINATES TO RESTART FILE AT STEP 5740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15053.1 LDB: ============== END OF LOAD BALANCING =============== 15053.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15053.1 LDB: ============= START OF LOAD BALANCING ============== 15053.3 LDB: Largest compute 5785 load 0.024931 is 20.8% of average load 0.119732 LDB: Average compute 0.001363 is 1.1% of average load 0.119732 LDB: TIME 15053.3 LOAD: AVG 0.119732 MAX 0.167341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.738 MB LDB: TIME 15053.3 LOAD: AVG 0.119732 MAX 0.167341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: TIME 15053.3 LOAD: AVG 0.119732 MAX 0.167341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15053.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15053.4 PRESSURE: 5741000 117.512 22.6061 125.8 22.606 -98.1357 -10.377 125.799 -10.3775 -80.8401 GPRESSURE: 5741000 141.017 23.3254 70.494 55.7236 -58.7378 -6.69304 122.679 17.2757 -44.5581 PRESSAVG: 5741000 45.3795 21.0942 22.1123 21.0942 -31.4658 18.9981 22.1123 18.998 -6.70639 GPRESSAVG: 5741000 45.6762 20.6682 21.6424 21.3493 -31.705 19.0682 22.056 18.7619 -7.04645 TIMING: 5741000 CPU: 15051.6, 0.00264127/step Wall: 15051.6, 0.00264127/step, 3.12477 hours remaining, 208.898438 MB of memory in use. ENERGY: 5741000 644.7856 1907.2337 1807.9977 109.4865 -212928.5634 18064.2384 0.0000 0.0000 34679.8069 -155715.0147 300.2258 -190394.8216 -155618.8253 299.4699 -20.4880 12.5736 562535.4797 2.4024 2.3083 PRESSURE: 5742000 274.809 32.4305 -156.211 32.4315 -197.879 -75.8763 -156.21 -75.8773 26.6807 GPRESSURE: 5742000 294.282 -98.1149 -116.828 57.705 -187.527 -41.9687 -207.208 -68.4808 82.3814 PRESSAVG: 5742000 -36.5241 -6.73561 -14.263 -6.7356 18.1935 -5.84395 -14.263 -5.84396 21.343 GPRESSAVG: 5742000 -36.8167 -5.95124 -13.9917 -7.51569 18.6875 -5.88207 -14.2317 -5.50519 21.4556 TIMING: 5742000 CPU: 15054.2, 0.00257696/step Wall: 15054.2, 0.00257696/step, 3.04797 hours remaining, 208.898438 MB of memory in use. ENERGY: 5742000 663.3851 1844.6056 1856.6249 116.5823 -213118.7336 18286.6569 0.0000 0.0000 34716.8265 -155634.0524 300.5462 -190350.8789 -155539.6086 299.4411 34.5369 63.0454 560952.6053 1.0041 1.1088 PRESSURE: 5743000 201.503 -90.8099 -19.9736 -90.8094 123.657 12.9029 -19.9736 12.9042 33.4005 GPRESSURE: 5743000 260.729 -49.2371 -101.256 -146.778 148.742 14.3651 60.8376 48.2013 41.8164 PRESSAVG: 5743000 18.2565 18.758 5.28191 18.758 -13.4534 2.8394 5.2819 2.83944 -2.07315 GPRESSAVG: 5743000 18.3654 18.7002 4.83055 18.9868 -13.649 2.79909 5.7589 2.86086 -2.01837 TIMING: 5743000 CPU: 15056.8, 0.00257585/step Wall: 15056.8, 0.00257585/step, 3.04595 hours remaining, 208.898438 MB of memory in use. ENERGY: 5743000 619.1202 1889.8065 1859.3558 97.8483 -213418.3429 18327.4063 0.0000 0.0000 34785.2062 -155839.5995 301.1382 -190624.8058 -155739.8000 298.8875 119.5200 150.4292 560723.8835 0.9100 0.8994 PRESSURE: 5744000 107.803 63.0049 166.372 63.0048 -118.443 -8.34798 166.372 -8.34963 -216.834 GPRESSURE: 5744000 137.695 133.224 202.934 63.4117 -57.0206 -13.2407 159.127 -36.6191 -223.792 PRESSAVG: 5744000 -6.25837 0.645481 17.3386 0.645484 -17.607 -0.062028 17.3386 -0.062063 18.6297 GPRESSAVG: 5744000 -6.28632 0.485118 17.9722 1.32442 -17.6367 0.330651 16.8612 -0.145094 18.5499 TIMING: 5744000 CPU: 15059.4, 0.00258391/step Wall: 15059.4, 0.00258391/step, 3.05476 hours remaining, 208.898438 MB of memory in use. ENERGY: 5744000 631.6554 1874.6420 1822.8165 94.8456 -212997.9415 18161.4619 0.0000 0.0000 34404.3370 -156008.1830 297.8410 -190412.5199 -155909.8145 298.5317 -75.8246 -47.7059 561733.1732 -1.7452 -1.7910 LDB: ============= START OF LOAD BALANCING ============== 15063.4 LDB: ============== END OF LOAD BALANCING =============== 15063.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15063.4 LDB: ============= START OF LOAD BALANCING ============== 15063.7 LDB: Largest compute 5785 load 0.024688 is 20.6% of average load 0.119690 LDB: Average compute 0.001362 is 1.1% of average load 0.119690 LDB: TIME 15063.7 LOAD: AVG 0.11969 MAX 0.168238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15063.7 LOAD: AVG 0.11969 MAX 0.168238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.977 MB LDB: TIME 15063.7 LOAD: AVG 0.11969 MAX 0.168238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15063.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15063.7 PRESSURE: 5745000 -43.2266 33.8542 51.3419 33.8557 79.7861 -36.9166 51.342 -36.9174 127.123 GPRESSURE: 5745000 -19.5362 21.3816 25.3297 -4.57158 152.284 -106.216 -28.8408 -93.8092 119.111 PRESSAVG: 5745000 37.5943 9.00376 10.8619 9.00376 -9.69221 21.334 10.8619 21.334 -32.994 GPRESSAVG: 5745000 37.4929 8.92162 10.7214 8.74876 -10.0371 21.1063 10.9331 21.6938 -32.7596 TIMING: 5745000 CPU: 15062, 0.00259828/step Wall: 15062, 0.00259828/step, 3.07102 hours remaining, 209.929688 MB of memory in use. ENERGY: 5745000 612.9705 1847.0286 1788.3585 103.7136 -213627.3151 18357.0897 0.0000 0.0000 34689.1800 -156228.9742 300.3069 -190918.1542 -156130.8022 298.2092 54.5609 83.9530 559842.0417 -1.6973 -1.7679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5745000 WRITING COORDINATES TO RESTART FILE AT STEP 5745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5746000 7.07906 31.7653 45.619 31.7661 -27.4365 -36.7044 45.6198 -36.7044 -185.944 GPRESSURE: 5746000 59.4739 49.7365 -25.6085 -50.9395 1.32008 0.135194 120.825 -2.4738 -165.904 PRESSAVG: 5746000 -18.9631 -7.06974 -3.26721 -7.06973 26.3321 24.7713 -3.2672 24.7712 -2.16169 GPRESSAVG: 5746000 -19.1848 -6.63197 -3.59367 -7.18622 26.2609 24.5782 -3.31884 24.6104 -2.28287 TIMING: 5746000 CPU: 15064.6, 0.00259846/step Wall: 15064.6, 0.00259846/step, 3.07051 hours remaining, 210.125000 MB of memory in use. ENERGY: 5746000 656.2603 1871.5141 1830.7825 104.6448 -213135.3589 18024.5499 0.0000 0.0000 34234.0551 -156413.5521 296.3668 -190647.6073 -156315.7246 298.0299 -68.7670 -35.0368 559853.6159 1.7357 1.5977 PRESSURE: 5747000 -254.756 -19.6843 23.4133 -19.6855 -57.3359 121.21 23.4139 121.208 -181.037 GPRESSURE: 5747000 -269.852 22.1406 34.4157 -116.589 -32.7973 130.395 98.6198 168.316 -103.119 PRESSAVG: 5747000 3.89928 8.36834 -14.9283 8.36836 12.911 -16.2361 -14.9283 -16.2361 -8.87283 GPRESSAVG: 5747000 4.01612 7.885 -15.0882 8.93127 13.1574 -15.6176 -15.1417 -16.4425 -9.24784 TIMING: 5747000 CPU: 15067.2, 0.00257554/step Wall: 15067.2, 0.00257554/step, 3.04272 hours remaining, 210.125000 MB of memory in use. ENERGY: 5747000 656.6957 1948.0356 1805.6422 118.0623 -212749.2187 17839.6664 0.0000 0.0000 34607.2947 -155773.8218 299.5980 -190381.1165 -155672.6934 298.3057 -164.3762 -135.2561 562111.6583 2.6458 2.6419 PRESSURE: 5748000 119.089 -84.6265 31.4941 -84.6272 164.095 16.9652 31.4933 16.9644 165.574 GPRESSURE: 5748000 163.357 -55.4465 -33.4816 -108.726 200.211 5.2508 75.4831 124.155 198.574 PRESSAVG: 5748000 -35.415 4.80244 9.32686 4.80241 4.00207 -4.47728 9.32685 -4.47724 32.3448 GPRESSAVG: 5748000 -35.6302 5.23532 9.24072 4.54046 4.00164 -4.66447 9.12129 -4.43699 32.5583 TIMING: 5748000 CPU: 15069.7, 0.00258364/step Wall: 15069.7, 0.00258364/step, 3.05156 hours remaining, 210.125000 MB of memory in use. ENERGY: 5748000 644.8196 1905.7655 1833.9846 99.8584 -212997.7310 18307.0704 0.0000 0.0000 34704.0669 -155502.1654 300.4358 -190206.2324 -155414.5438 299.1595 149.5861 187.3805 562028.5549 0.3106 0.3099 LDB: ============= START OF LOAD BALANCING ============== 15073.8 LDB: ============== END OF LOAD BALANCING =============== 15073.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15073.8 LDB: ============= START OF LOAD BALANCING ============== 15074 LDB: Largest compute 5785 load 0.024816 is 20.7% of average load 0.119713 LDB: Average compute 0.001361 is 1.1% of average load 0.119713 LDB: TIME 15074 LOAD: AVG 0.119713 MAX 0.170809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.957 MB LDB: TIME 15074 LOAD: AVG 0.119713 MAX 0.170809 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: TIME 15074 LOAD: AVG 0.119713 MAX 0.170809 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: ============== END OF LOAD BALANCING =============== 15074 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15074 PRESSURE: 5749000 16.8134 123.602 132.55 123.602 -102.916 -90.2422 132.55 -90.2411 -164.114 GPRESSURE: 5749000 39.7089 94.77 176.843 156.545 -77.0002 -174.299 72.7082 -82.3383 -120.031 PRESSAVG: 5749000 -1.56611 -19.7629 5.81277 -19.7629 -1.6218 17.0043 5.81276 17.0043 5.26652 GPRESSAVG: 5749000 -1.54007 -19.9982 5.56211 -19.6732 -1.5422 16.6063 5.55019 16.9654 5.36548 TIMING: 5749000 CPU: 15072.3, 0.00260004/step Wall: 15072.3, 0.00260004/step, 3.07022 hours remaining, 209.988281 MB of memory in use. ENERGY: 5749000 667.0245 1893.6964 1833.2596 115.0503 -212712.5044 18099.5219 0.0000 0.0000 34412.7823 -155691.1693 297.9141 -190103.9516 -155601.4674 299.1857 -83.4058 -52.4406 563493.6662 0.6929 0.7611 PRESSURE: 5750000 197.995 73.4462 -113.264 73.446 129.846 -45.1178 -113.264 -45.1181 72.7991 GPRESSURE: 5750000 209.866 40.8898 -32.9512 11.9051 220.656 40.2786 -180.479 -39.2186 63.3791 PRESSAVG: 5750000 21.5045 21.7475 -3.44698 21.7475 -27.0562 -1.53724 -3.44697 -1.53723 -20.2618 GPRESSAVG: 5750000 21.6655 21.5723 -3.37826 22.0697 -26.9309 -1.44213 -2.56111 -1.61936 -20.3248 TIMING: 5750000 CPU: 15074.9, 0.00257552/step Wall: 15074.9, 0.00257552/step, 3.04055 hours remaining, 210.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5750000 662.5666 1807.8351 1839.5455 101.7157 -213602.9842 18467.6206 0.0000 0.0000 34664.6444 -156059.0563 300.0945 -190723.7007 -155967.1251 298.8827 133.5466 164.6335 560050.7124 -8.6045 -8.5300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5750000 WRITING COORDINATES TO RESTART FILE AT STEP 5750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5751000 45.0012 82.7628 -86.0714 82.7617 -168.98 14.0853 -86.0718 14.0856 -327.431 GPRESSURE: 5751000 106.56 139.981 -33.621 56.3953 -116.558 -10.8794 -200.217 68.2053 -334.331 PRESSAVG: 5751000 14.9812 3.98611 -13.7453 3.98609 -33.4685 -11.1894 -13.7453 -11.1895 18.4179 GPRESSAVG: 5751000 15.2026 4.23082 -13.4657 3.8242 -33.2622 -11.3743 -14.1573 -10.8064 18.3157 TIMING: 5751000 CPU: 15077.5, 0.00263217/step Wall: 15077.5, 0.00263217/step, 3.10669 hours remaining, 210.058594 MB of memory in use. ENERGY: 5751000 621.5481 1883.2179 1843.7350 110.3891 -212612.0495 17776.2593 0.0000 0.0000 34486.6799 -155890.2203 298.5538 -190376.9001 -155796.1625 298.3288 -150.4700 -114.7765 562318.0724 -0.0231 0.0854 PRESSURE: 5752000 -63.6508 -129.945 -21.5573 -129.945 135.577 -31.5115 -21.5578 -31.5109 242.655 GPRESSURE: 5752000 -33.8807 -129.681 30.3132 -150.31 196.15 -10.1436 -58.6839 -50.7916 253.228 PRESSAVG: 5752000 20.092 -23.7065 1.53003 -23.7065 -76.8546 6.22811 1.53004 6.22811 46.1503 GPRESSAVG: 5752000 19.8699 -23.9373 1.47922 -23.7274 -76.7627 6.30097 1.46562 6.14274 46.2594 TIMING: 5752000 CPU: 15080.1, 0.00257529/step Wall: 15080.1, 0.00257529/step, 3.03884 hours remaining, 210.058594 MB of memory in use. ENERGY: 5752000 656.9244 1850.0720 1803.7530 105.0723 -213605.2842 18621.4139 0.0000 0.0000 34522.3290 -156045.7197 298.8625 -190568.0487 -155962.1566 298.3158 104.8605 138.4991 562209.7688 -3.5375 -3.5444 LDB: ============= START OF LOAD BALANCING ============== 15084.1 LDB: ============== END OF LOAD BALANCING =============== 15084.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15084.1 LDB: ============= START OF LOAD BALANCING ============== 15084.4 LDB: Largest compute 5796 load 0.023766 is 19.8% of average load 0.119736 LDB: Average compute 0.001361 is 1.1% of average load 0.119736 LDB: TIME 15084.4 LOAD: AVG 0.119736 MAX 0.165026 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 15084.4 LOAD: AVG 0.119736 MAX 0.165026 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: TIME 15084.4 LOAD: AVG 0.119736 MAX 0.165026 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: ============== END OF LOAD BALANCING =============== 15084.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15084.4 PRESSURE: 5753000 -203.126 -77.6361 -155.916 -77.6354 198.303 -218.92 -155.916 -218.919 82.7045 GPRESSURE: 5753000 -127.97 -104.154 -130.864 -14.1012 207.067 -111.114 -158.047 -239.844 112.041 PRESSAVG: 5753000 14.8423 -20.3549 -6.97945 -20.3549 0.408676 14.6344 -6.9794 14.6344 -4.60405 GPRESSAVG: 5753000 15.0448 -20.0211 -6.79732 -19.996 -0.211965 15.2623 -7.30511 14.1222 -4.50421 TIMING: 5753000 CPU: 15082.7, 0.00258162/step Wall: 15082.7, 0.00258162/step, 3.04559 hours remaining, 208.589844 MB of memory in use. ENERGY: 5753000 612.5703 1900.0779 1800.7608 114.3338 -212916.4377 18094.0024 0.0000 0.0000 34589.7378 -155804.9547 299.4460 -190394.6925 -155714.6267 298.2027 25.9605 63.7127 560871.8767 3.5490 3.4429 PRESSURE: 5754000 -63.2981 -148.2 -327.868 -148.201 -120.045 -2.36384 -327.868 -2.36537 -268.223 GPRESSURE: 5754000 -111.039 -203.5 -397.79 -117.358 -93.6924 24.1569 -293.884 -44.8886 -151.923 PRESSAVG: 5754000 -5.08392 -1.60259 -9.20701 -1.60265 5.33308 -39.3168 -9.20703 -39.3167 4.427 GPRESSAVG: 5754000 -5.09648 -1.954 -9.37025 -1.756 5.39335 -39.293 -9.07427 -38.9789 4.42141 TIMING: 5754000 CPU: 15085.3, 0.00257754/step Wall: 15085.3, 0.00257754/step, 3.04006 hours remaining, 208.792969 MB of memory in use. ENERGY: 5754000 649.2386 1851.6268 1833.3083 112.5431 -212731.6706 17974.8841 0.0000 0.0000 34602.0925 -155707.9772 299.5530 -190310.0697 -155617.0611 299.5300 -150.5219 -118.8847 562387.5805 1.5587 1.5728 PRESSURE: 5755000 -25.664 -137.577 -23.1477 -137.576 53.022 -118.888 -23.1474 -118.888 154.095 GPRESSURE: 5755000 31.061 -52.4173 110.519 -127.982 92.2854 -140.955 -113.524 -164.26 166.407 PRESSAVG: 5755000 9.35512 1.38325 -23.1663 1.38323 16.0456 -23.5906 -23.1662 -23.5906 0.185497 GPRESSAVG: 5755000 9.55192 1.49046 -22.8883 1.28182 16.0917 -24.5769 -23.2821 -23.3591 -0.0133887 TIMING: 5755000 CPU: 15087.9, 0.00257465/step Wall: 15087.9, 0.00257465/step, 3.03594 hours remaining, 208.792969 MB of memory in use. ENERGY: 5755000 645.7541 1879.4358 1846.4794 123.4517 -212838.3399 18253.8034 0.0000 0.0000 34497.2290 -155592.1865 298.6452 -190089.4155 -155496.5988 299.2255 60.4845 96.5844 562473.1884 8.5287 8.5434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5755000 WRITING COORDINATES TO RESTART FILE AT STEP 5755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5756000 -133.413 25.0645 -208.314 25.065 -94.1214 -14.399 -208.315 -14.3983 -115.939 GPRESSURE: 5756000 -136.856 12.7755 -168.057 56.2221 -56.2152 -65.9313 -217.61 27.2001 -51.6524 PRESSAVG: 5756000 -10.802 12.377 -6.35049 12.377 10.0495 10.1892 -6.35049 10.1893 17.0881 GPRESSAVG: 5756000 -10.9263 12.1973 -6.26835 12.6012 10.0866 10.9662 -6.0609 9.87205 17.1426 TIMING: 5756000 CPU: 15090.5, 0.00262975/step Wall: 15090.5, 0.00262975/step, 3.10019 hours remaining, 208.792969 MB of memory in use. ENERGY: 5756000 612.9975 1826.0707 1822.1933 102.8035 -212199.2084 17889.9639 0.0000 0.0000 34720.6393 -155224.5401 300.5792 -189945.1794 -155120.0591 300.0150 -114.4910 -81.5747 564193.5613 5.4452 5.4343 LDB: ============= START OF LOAD BALANCING ============== 15094.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15094.5 LDB: =============== DONE WITH MIGRATION ================ 15094.5 LDB: ============= START OF LOAD BALANCING ============== 15094.8 LDB: Largest compute 5796 load 0.024398 is 20.4% of average load 0.119715 LDB: Average compute 0.001358 is 1.1% of average load 0.119715 LDB: TIME 15094.8 LOAD: AVG 0.119715 MAX 0.166782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 15094.8 LOAD: AVG 0.119715 MAX 0.166782 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: TIME 15094.8 LOAD: AVG 0.119715 MAX 0.166782 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15094.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15094.8 PRESSURE: 5757000 440.746 223.25 40.7966 223.25 94.8892 92.5267 40.7956 92.5264 45.9624 GPRESSURE: 5757000 435.724 222.385 96.3216 236.903 150.768 63.2913 28.2369 72.4806 95.2535 PRESSAVG: 5757000 -12.0423 21.6724 -2.13001 21.6724 11.056 -8.51279 -2.13002 -8.51282 2.89705 GPRESSAVG: 5757000 -12.0282 21.6833 -1.73954 21.3874 10.9698 -8.52072 -2.28526 -8.4662 2.98856 TIMING: 5757000 CPU: 15093.1, 0.00259148/step Wall: 15093.1, 0.00259148/step, 3.05435 hours remaining, 208.902344 MB of memory in use. ENERGY: 5757000 602.6019 1839.0053 1853.1052 127.3266 -212964.2842 18418.2985 0.0000 0.0000 34756.2952 -155367.6515 300.8879 -190123.9467 -155265.8834 300.4809 193.8658 227.2482 562536.6119 0.6369 0.6434 PRESSURE: 5758000 122.122 81.9983 95.1586 81.9971 -23.246 156.257 95.1592 156.259 -249.378 GPRESSURE: 5758000 110.757 85.817 106.481 89.3418 27.0487 149.194 90.8186 151.895 -204.816 PRESSAVG: 5758000 4.44027 36.8644 20.9263 36.8644 -5.85654 -12.1475 20.9263 -12.1475 -16.1585 GPRESSAVG: 5758000 4.29526 36.7319 20.3165 37.2161 -5.37213 -12.3022 21.4793 -11.7076 -16.2353 TIMING: 5758000 CPU: 15095.6, 0.00256925/step Wall: 15095.6, 0.00256925/step, 3.02743 hours remaining, 208.902344 MB of memory in use. ENERGY: 5758000 600.4172 1875.6706 1868.7342 103.2964 -212760.8091 18172.3982 0.0000 0.0000 34412.5438 -155727.7488 297.9120 -190140.2926 -155629.6190 299.4378 -50.1671 -22.3365 562991.4536 -5.8583 -5.7707 PRESSURE: 5759000 74.8755 -87.923 38.8278 -87.9227 209.052 -25.6003 38.829 -25.5998 108.009 GPRESSURE: 5759000 132.121 -66.4876 74.4672 -51.8618 252.258 -6.50148 -27.7249 -44.9749 104.317 PRESSAVG: 5759000 1.58811 -13.3411 -15.5863 -13.3411 -3.97348 -4.31131 -15.5864 -4.31133 22.169 GPRESSAVG: 5759000 1.82721 -13.2761 -15.0816 -13.2821 -4.40271 -4.44416 -15.797 -4.26415 22.1769 TIMING: 5759000 CPU: 15098.2, 0.00257303/step Wall: 15098.2, 0.00257303/step, 3.03117 hours remaining, 208.902344 MB of memory in use. ENERGY: 5759000 635.0418 1929.6369 1834.5649 97.6948 -213264.9255 18394.4692 0.0000 0.0000 34330.9220 -156042.5959 297.2054 -190373.5179 -155944.6677 299.0432 130.6458 162.8989 560220.1899 6.5945 6.5338 PRESSURE: 5760000 41.5835 77.2573 -0.821536 77.2577 -89.6733 37.6499 -0.822 37.6499 226.68 GPRESSURE: 5760000 101.904 134.996 50.1325 69.984 -81.976 84.3934 -35.2836 -12.0222 257.61 PRESSAVG: 5760000 1.42769 1.46934 7.54474 1.46937 -1.55736 -9.76047 7.54474 -9.76045 5.25925 GPRESSAVG: 5760000 1.3685 1.43921 7.05464 1.41932 -1.51764 -9.76836 7.43604 -9.65182 5.36367 TIMING: 5760000 CPU: 15100.8, 0.00257962/step Wall: 15100.8, 0.00257962/step, 3.03822 hours remaining, 208.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5760000 647.9994 1915.3036 1822.1350 107.9366 -213048.0032 18284.1213 0.0000 0.0000 34169.2726 -156101.2347 295.8060 -190270.5072 -156010.9543 298.3025 59.5301 92.5128 562259.5395 1.7099 1.7382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5760000 WRITING COORDINATES TO RESTART FILE AT STEP 5760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15104.8 LDB: ============== END OF LOAD BALANCING =============== 15104.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15104.8 LDB: ============= START OF LOAD BALANCING ============== 15105.1 LDB: Largest compute 5796 load 0.026304 is 22.0% of average load 0.119800 LDB: Average compute 0.001362 is 1.1% of average load 0.119800 LDB: TIME 15105.1 LOAD: AVG 0.1198 MAX 0.164805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.164 MB LDB: TIME 15105.1 LOAD: AVG 0.1198 MAX 0.164805 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: TIME 15105.1 LOAD: AVG 0.1198 MAX 0.164805 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15105.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15105.1 PRESSURE: 5761000 102.343 107.772 -11.5878 107.772 -182.749 -102.897 -11.5884 -102.897 63.1989 GPRESSURE: 5761000 107.318 88.1862 -16.0909 71.2539 -150.416 -117.001 8.49014 -64.9742 123.881 PRESSAVG: 5761000 14.4081 32.3482 9.91058 32.3482 -5.46613 -3.22835 9.91055 -3.22829 10.8698 GPRESSAVG: 5761000 14.3324 32.5948 9.90106 32.5537 -5.32031 -2.90868 9.88503 -3.49599 10.7059 TIMING: 5761000 CPU: 15103.4, 0.00260819/step Wall: 15103.4, 0.00260819/step, 3.07114 hours remaining, 209.101562 MB of memory in use. ENERGY: 5761000 646.9309 1865.8112 1807.8391 119.5010 -213260.9276 18229.4603 0.0000 0.0000 34350.5681 -156240.8171 297.3755 -190591.3852 -156144.6827 297.3643 -5.7358 26.9276 562343.3445 6.6039 6.5727 PRESSURE: 5762000 -145.965 54.392 -94.1227 54.3925 -250.777 12.2998 -94.1234 12.2994 -221.345 GPRESSURE: 5762000 -71.0693 71.6647 -121.977 76.5647 -182.904 23.8568 -76.1812 29.5756 -262.559 PRESSAVG: 5762000 -0.771941 28.9978 -9.25131 28.9978 -30.0112 -16.9931 -9.25133 -16.9931 35.3341 GPRESSAVG: 5762000 -0.240482 28.7888 -9.01938 28.4376 -30.2261 -17.3499 -9.4287 -16.5947 35.1591 TIMING: 5762000 CPU: 15106, 0.00257687/step Wall: 15106, 0.00257687/step, 3.03355 hours remaining, 209.101562 MB of memory in use. ENERGY: 5762000 639.7374 1846.7981 1836.0907 121.2055 -213050.6895 18014.0581 0.0000 0.0000 34649.3097 -155943.4899 299.9617 -190592.7997 -155842.1489 298.3222 -206.0288 -172.1776 562121.2056 1.5170 1.5642 PRESSURE: 5763000 -39.5855 79.0511 -117.319 79.0513 -216.971 44.7639 -117.319 44.7649 -4.68385 GPRESSURE: 5763000 37.544 79.2409 -158.227 15.7428 -179.506 -59.2585 -77.9679 24.2328 -23.51 PRESSAVG: 5763000 1.73259 37.526 17.6818 37.526 8.68099 4.47301 17.6818 4.47302 -9.77889 GPRESSAVG: 5763000 1.37757 37.1981 17.3327 37.609 8.64945 4.96593 17.9045 3.93956 -9.4968 TIMING: 5763000 CPU: 15108.6, 0.00257592/step Wall: 15108.6, 0.00257592/step, 3.03171 hours remaining, 209.101562 MB of memory in use. ENERGY: 5763000 651.4572 1892.6644 1803.2661 104.6249 -212876.8337 18124.2991 0.0000 0.0000 34541.9536 -155758.5684 299.0323 -190300.5220 -155664.7476 299.7836 -87.0801 -55.1574 561548.3901 0.2116 0.1767 PRESSURE: 5764000 -142.285 -10.0124 -130.48 -10.0121 -61.3176 -75.0933 -130.48 -75.0936 -146.781 GPRESSURE: 5764000 -139.423 -68.2021 -145.132 17.2888 -45.0887 -94.1721 -161.695 -38.0956 -75.0938 PRESSAVG: 5764000 1.55483 25.4594 7.73701 25.4594 -12.4772 5.63831 7.73702 5.63828 -2.42503 GPRESSAVG: 5764000 1.59532 25.562 7.64531 25.4931 -12.5497 5.01393 7.35776 6.01949 -2.52621 TIMING: 5764000 CPU: 15111.1, 0.00256785/step Wall: 15111.1, 0.00256785/step, 3.0215 hours remaining, 209.101562 MB of memory in use. ENERGY: 5764000 643.6681 1878.2901 1837.1935 108.8581 -212818.5573 18100.5523 0.0000 0.0000 34560.6594 -155689.3358 299.1943 -190249.9952 -155598.6605 299.5425 -116.7945 -86.5351 562414.3822 -4.4491 -4.4935 LDB: ============= START OF LOAD BALANCING ============== 15115.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15115.2 LDB: =============== DONE WITH MIGRATION ================ 15115.2 LDB: ============= START OF LOAD BALANCING ============== 15115.4 LDB: Largest compute 5796 load 0.025565 is 21.4% of average load 0.119724 LDB: Average compute 0.001362 is 1.1% of average load 0.119724 LDB: TIME 15115.4 LOAD: AVG 0.119724 MAX 0.168457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 15115.4 LOAD: AVG 0.119724 MAX 0.168457 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 15115.4 LOAD: AVG 0.119724 MAX 0.168457 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 15115.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15115.4 PRESSURE: 5765000 -54.517 -92.3712 91.7149 -92.3706 -127.045 60.0827 91.7145 60.0827 69.5105 GPRESSURE: 5765000 -76.2189 -13.928 202.726 -129.904 2.94492 75.9093 80.1511 142.935 55.7526 PRESSAVG: 5765000 -18.2458 22.6029 12.1001 22.6029 2.59202 24.2753 12.1001 24.2753 30.7624 GPRESSAVG: 5765000 -18.4028 22.9795 12.4576 22.5836 2.82202 24.1225 12.7512 24.2279 30.6385 TIMING: 5765000 CPU: 15113.7, 0.00259466/step Wall: 15113.7, 0.00259466/step, 3.05233 hours remaining, 208.589844 MB of memory in use. ENERGY: 5765000 642.2569 1892.4623 1808.3197 97.5299 -213333.4788 18172.9971 0.0000 0.0000 34716.6480 -156003.2648 300.5447 -190719.9128 -155914.3086 298.8845 -37.3505 -5.8405 560673.7443 5.0362 5.0192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5765000 WRITING COORDINATES TO RESTART FILE AT STEP 5765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5766000 58.4203 73.3123 -135.391 73.3124 254.973 42.0052 -135.389 42.0065 56.6113 GPRESSURE: 5766000 98.397 82.8316 -117.814 83.5299 268.469 -37.9316 -193.225 17.8383 104.932 PRESSAVG: 5766000 27.0259 18.4303 14.8221 18.4303 -27.285 -3.20616 14.8221 -3.20618 15.5708 GPRESSAVG: 5766000 27.3514 18.3049 14.8078 18.6857 -27.5668 -3.29738 14.2397 -2.91483 15.6728 TIMING: 5766000 CPU: 15116.4, 0.00268421/step Wall: 15116.4, 0.00268421/step, 3.15693 hours remaining, 208.714844 MB of memory in use. ENERGY: 5766000 651.5623 1891.8528 1816.4806 97.4510 -213273.2111 18446.5637 0.0000 0.0000 34545.2803 -155824.0202 299.0611 -190369.3006 -155718.9044 298.8272 123.3349 157.2661 561141.6995 5.1039 5.1525 PRESSURE: 5767000 0.408204 -202.87 -25.4935 -202.869 160.49 -24.5785 -25.4933 -24.5789 -127.5 GPRESSURE: 5767000 91.5652 -133.931 -30.4266 -174.502 155.233 -11.5294 -48.8609 -33.8056 -103.896 PRESSAVG: 5767000 11.8367 -0.127605 -23.8558 -0.127588 15.5631 15.8993 -23.8558 15.8994 -4.14775 GPRESSAVG: 5767000 11.9778 -0.0707037 -23.6942 -0.101078 15.7395 16.1615 -23.3891 15.5738 -4.46329 TIMING: 5767000 CPU: 15119, 0.00257234/step Wall: 15119, 0.00257234/step, 3.02464 hours remaining, 208.714844 MB of memory in use. ENERGY: 5767000 597.5712 1954.2737 1839.7621 109.1368 -212897.2834 18174.8714 0.0000 0.0000 34381.1452 -155840.5230 297.6402 -190221.6683 -155748.0332 299.0649 11.1325 47.6342 562043.3040 7.7507 7.7513 PRESSURE: 5768000 -256.457 20.4418 -111.827 20.4422 -408.117 -81.1637 -111.826 -81.1638 -188.339 GPRESSURE: 5768000 -246.423 17.5805 -142.545 70.1525 -408.685 -153.231 -124.221 -64.2477 -85.3841 PRESSAVG: 5768000 56.9924 12.7588 8.26576 12.7588 -26.1073 1.12549 8.26572 1.12554 -4.13432 GPRESSAVG: 5768000 56.5788 12.2539 7.9654 13.2575 -26.1483 1.29322 8.1336 1.30867 -3.80737 TIMING: 5768000 CPU: 15121.5, 0.00257107/step Wall: 15121.5, 0.00257107/step, 3.02244 hours remaining, 208.714844 MB of memory in use. ENERGY: 5768000 646.4861 1903.0319 1802.5548 113.3570 -212803.0216 17899.0401 0.0000 0.0000 34746.3940 -155692.1577 300.8022 -190438.5517 -155599.6220 299.3880 -284.3044 -246.8305 563932.6072 8.9169 8.8744 LDB: ============= START OF LOAD BALANCING ============== 15125.6 LDB: ============== END OF LOAD BALANCING =============== 15125.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15125.6 LDB: ============= START OF LOAD BALANCING ============== 15125.8 LDB: Largest compute 5796 load 0.025391 is 21.2% of average load 0.119775 LDB: Average compute 0.001365 is 1.1% of average load 0.119775 LDB: TIME 15125.8 LOAD: AVG 0.119775 MAX 0.162754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 15125.8 LOAD: AVG 0.119775 MAX 0.162754 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 15125.8 LOAD: AVG 0.119775 MAX 0.162754 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: ============== END OF LOAD BALANCING =============== 15125.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15125.8 PRESSURE: 5769000 237.815 -84.5167 41.6999 -84.5179 6.75927 -48.5332 41.6995 -48.5316 82.2808 GPRESSURE: 5769000 268.781 -97.4163 -39.7203 6.75007 28.5272 -98.3324 114.109 -174.675 123.223 PRESSAVG: 5769000 -9.44592 4.08705 6.23844 4.08709 -7.90889 -6.82485 6.23846 -6.82486 14.0543 GPRESSAVG: 5769000 -9.34818 4.29957 6.18017 3.9314 -7.86617 -7.15325 6.33688 -6.8617 13.7734 TIMING: 5769000 CPU: 15124.1, 0.00259323/step Wall: 15124.1, 0.00259323/step, 3.04777 hours remaining, 209.671875 MB of memory in use. ENERGY: 5769000 651.5738 1890.0910 1816.9972 109.8581 -213114.9574 18439.8276 0.0000 0.0000 34650.4844 -155556.1253 299.9719 -190206.6097 -155450.0174 299.2047 108.9516 140.1769 562006.2441 -1.1002 -1.1470 PRESSURE: 5770000 -189.327 -113.522 103.969 -113.524 -11.9404 200.235 103.968 200.235 -247.12 GPRESSURE: 5770000 -84.2387 -182.718 126.242 -124.871 0.402519 150.038 -9.09897 163.08 -258.29 PRESSAVG: 5770000 3.20229 -12.3532 -22.6946 -12.3533 10.7207 -21.1898 -22.6946 -21.1898 -10.9938 GPRESSAVG: 5770000 2.93702 -12.3041 -22.3175 -12.4766 10.8438 -21.0684 -23.1016 -20.8016 -10.7919 TIMING: 5770000 CPU: 15126.7, 0.00258066/step Wall: 15126.7, 0.00258066/step, 3.03228 hours remaining, 209.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5770000 672.3650 1913.9537 1863.8716 97.7900 -212446.8313 17817.9548 0.0000 0.0000 34619.2218 -155461.6744 299.7013 -190080.8962 -155361.0703 299.8095 -149.4624 -114.0420 562064.5035 0.9764 0.9963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5770000 WRITING COORDINATES TO RESTART FILE AT STEP 5770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5771000 200.959 -32.5707 39.1029 -32.5707 -110.214 -3.36392 39.1023 -3.36352 6.02801 GPRESSURE: 5771000 213.483 41.8819 23.7618 -43.3851 -95.0662 19.3874 66.2848 -0.0773409 59.2956 PRESSAVG: 5771000 0.745283 -3.18189 24.2097 -3.18189 24.138 -13.4182 24.2096 -13.4182 1.31268 GPRESSAVG: 5771000 1.06999 -3.14765 24.2792 -3.14163 23.8853 -13.499 23.9856 -13.5918 1.32483 TIMING: 5771000 CPU: 15129.7, 0.00294604/step Wall: 15129.7, 0.00294605/step, 3.46078 hours remaining, 209.671875 MB of memory in use. ENERGY: 5771000 608.7382 1981.6889 1843.9489 114.5205 -212939.5029 18071.8344 0.0000 0.0000 34648.5443 -155670.2278 299.9551 -190318.7721 -155572.9330 299.2132 32.2578 59.2375 559296.5746 8.7320 8.7600 PRESSURE: 5772000 -41.2437 -19.7004 -79.0883 -19.7001 117.123 259.777 -79.089 259.774 86.7086 GPRESSURE: 5772000 19.546 -49.286 -79.3319 -20.3388 163.849 250.382 -134.677 194.531 76.7973 PRESSAVG: 5772000 -5.48922 -20.1143 -6.80271 -20.1143 7.48745 15.6304 -6.80276 15.6304 4.50154 GPRESSAVG: 5772000 -5.67963 -20.2229 -6.88376 -20.0186 7.69022 15.3836 -6.23371 15.4479 4.71851 TIMING: 5772000 CPU: 15132.3, 0.00258071/step Wall: 15132.3, 0.00258071/step, 3.0309 hours remaining, 209.671875 MB of memory in use. ENERGY: 5772000 632.0498 1936.5616 1825.3300 102.3810 -212948.4784 18289.5520 0.0000 0.0000 34607.3176 -155555.2864 299.5982 -190162.6039 -155461.6439 299.3238 54.1959 86.7308 560950.8618 2.1666 2.2430 LDB: ============= START OF LOAD BALANCING ============== 15136.3 LDB: ============== END OF LOAD BALANCING =============== 15136.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15136.3 LDB: ============= START OF LOAD BALANCING ============== 15136.5 LDB: Largest compute 5796 load 0.025690 is 21.5% of average load 0.119727 LDB: Average compute 0.001352 is 1.1% of average load 0.119727 LDB: TIME 15136.5 LOAD: AVG 0.119727 MAX 0.166682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 15136.5 LOAD: AVG 0.119727 MAX 0.166682 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: TIME 15136.5 LOAD: AVG 0.119727 MAX 0.166682 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: ============== END OF LOAD BALANCING =============== 15136.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 15136.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 5773000 -182.156 -5.5077 -69.9766 -5.50718 -234.32 -102.915 -69.9769 -102.916 -116.24 GPRESSURE: 5773000 -144.632 19.2442 -118.627 -33.0401 -226.138 -74.6963 -33.9906 -24.1286 -61.2873 PRESSAVG: 5773000 12.5299 15.9528 28.1123 15.9528 3.91522 6.61767 28.1123 6.61772 -33.2994 GPRESSAVG: 5773000 12.5141 16.0527 27.9018 15.5495 4.21357 6.69239 28.1022 6.66862 -33.4502 TIMING: 5773000 CPU: 15134.8, 0.00259085/step Wall: 15134.8, 0.00259085/step, 3.04209 hours remaining, 208.898438 MB of memory in use. ENERGY: 5773000 642.0183 1893.4270 1833.4386 111.8950 -212456.2005 17867.2335 0.0000 0.0000 34697.3115 -155410.8766 300.3773 -190108.1881 -155310.8332 299.8915 -177.5719 -144.0193 562105.7055 -5.6181 -5.5742 PRESSURE: 5774000 254.538 -134.472 232.611 -134.472 88.5339 -63.1583 232.611 -63.1603 305.204 GPRESSURE: 5774000 300.849 -176.76 144.893 -46.5173 78.3653 -44.2356 274.108 -28.265 358.273 PRESSAVG: 5774000 28.0311 -6.54694 47.6556 -6.54694 -27.1553 22.2966 47.6556 22.2966 3.37272 GPRESSAVG: 5774000 27.8147 -6.86903 47.6434 -5.88549 -26.8875 22.3033 47.6494 22.0265 3.3934 TIMING: 5774000 CPU: 15137.4, 0.00257706/step Wall: 15137.4, 0.00257706/step, 3.02518 hours remaining, 208.898438 MB of memory in use. ENERGY: 5774000 613.4558 1901.7417 1804.1460 109.3212 -212916.3091 18498.8166 0.0000 0.0000 34573.8328 -155414.9950 299.3083 -189988.8279 -155328.3641 299.8444 216.0920 245.8290 561259.4388 1.4162 1.4402 PRESSURE: 5775000 24.2832 169.377 -93.7429 169.378 -141.552 -28.3706 -93.7435 -28.3712 195.035 GPRESSURE: 5775000 50.8339 189.317 -42.0841 163.163 -91.9852 -84.5566 -37.7749 -35.4532 219.532 PRESSAVG: 5775000 25.7172 -14.0639 -10.5957 -14.0639 6.64294 -5.18311 -10.5957 -5.18311 -18.4142 GPRESSAVG: 5775000 25.957 -14.0387 -10.1416 -14.627 6.45838 -4.42573 -10.6773 -5.23827 -18.4402 TIMING: 5775000 CPU: 15140, 0.00259028/step Wall: 15140, 0.00259028/step, 3.03999 hours remaining, 208.898438 MB of memory in use. ENERGY: 5775000 632.2526 1913.0514 1839.7004 107.6739 -212439.0914 18077.8021 0.0000 0.0000 34672.9255 -155195.6855 300.1662 -189868.6110 -155109.9347 300.3411 25.9223 59.4602 562999.6273 4.6486 4.6584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5775000 WRITING COORDINATES TO RESTART FILE AT STEP 5775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5776000 -62.7413 32.0878 -0.742581 32.0894 96.4206 31.3084 -0.742758 31.3097 -245.797 GPRESSURE: 5776000 -11.3027 -2.33475 12.1613 21.7968 101.285 16.9151 -54.2887 14.8549 -205.329 PRESSAVG: 5776000 -12.1569 12.53 -1.79874 12.5299 15.1054 0.157527 -1.79873 0.157551 -0.523713 GPRESSAVG: 5776000 -11.9044 12.4644 -1.94829 12.6121 15.2942 -0.0963526 -2.15117 0.204841 -0.872767 TIMING: 5776000 CPU: 15142.6, 0.00260361/step Wall: 15142.6, 0.00260361/step, 3.0549 hours remaining, 208.898438 MB of memory in use. ENERGY: 5776000 639.2788 1856.4435 1832.1257 112.6702 -212832.4288 17951.1398 0.0000 0.0000 34797.6566 -155643.1142 301.2460 -190440.7708 -155549.2991 299.4659 -70.7061 -38.4490 561762.2689 0.8083 0.8390 LDB: ============= START OF LOAD BALANCING ============== 15146.6 LDB: ============== END OF LOAD BALANCING =============== 15146.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15146.6 LDB: ============= START OF LOAD BALANCING ============== 15146.9 LDB: Largest compute 5785 load 0.025939 is 21.7% of average load 0.119744 LDB: Average compute 0.001357 is 1.1% of average load 0.119744 LDB: TIME 15146.9 LOAD: AVG 0.119744 MAX 0.167323 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 15146.9 LOAD: AVG 0.119744 MAX 0.167323 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: TIME 15146.9 LOAD: AVG 0.119744 MAX 0.167323 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: ============== END OF LOAD BALANCING =============== 15146.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15146.9 PRESSURE: 5777000 -135.613 46.95 12.8565 46.9486 244.153 114.88 12.8568 114.881 -53.2281 GPRESSURE: 5777000 -125.193 24.3388 25.4032 -62.0519 268.151 70.8669 -95.0355 119.472 7.83776 PRESSAVG: 5777000 -12.3448 16.4534 -36.3371 16.4534 9.47643 -48.0206 -36.3372 -48.0206 5.45582 GPRESSAVG: 5777000 -12.5237 16.3833 -36.3293 16.4726 9.50498 -48.8323 -35.7577 -47.9694 5.54409 TIMING: 5777000 CPU: 15145.2, 0.0025999/step Wall: 15145.2, 0.0025999/step, 3.04983 hours remaining, 210.953125 MB of memory in use. ENERGY: 5777000 646.6474 1886.5583 1818.8855 113.5261 -212781.8433 18217.2164 0.0000 0.0000 34563.6214 -155535.3882 299.2199 -190099.0096 -155445.0288 299.8025 18.4372 50.2652 562949.3367 0.8625 0.8418 PRESSURE: 5778000 -161.681 -20.8929 124.533 -20.8917 -200.333 5.70614 124.533 5.70539 -182.619 GPRESSURE: 5778000 -114.47 -61.0071 169.198 107.371 -191.853 6.56081 6.94149 -19.0193 -142.913 PRESSAVG: 5778000 -0.989245 7.59218 12.921 7.59215 11.055 -8.30131 12.921 -8.30132 -7.68912 GPRESSAVG: 5778000 -0.878892 8.07614 12.713 7.94078 10.8138 -8.43529 12.1949 -7.74193 -7.75715 TIMING: 5778000 CPU: 15147.8, 0.00257791/step Wall: 15147.8, 0.00257791/step, 3.02331 hours remaining, 211.023438 MB of memory in use. ENERGY: 5778000 645.4625 1879.0524 1843.5978 108.4810 -212556.2312 17923.6625 0.0000 0.0000 34604.1695 -155551.8056 299.5710 -190155.9751 -155449.1666 300.5603 -181.5445 -149.7453 562930.5114 0.7922 0.7259 PRESSURE: 5779000 -14.668 -24.1293 -175.153 -24.1289 -76.231 193.178 -175.151 193.178 -98.1404 GPRESSURE: 5779000 46.283 -104.469 -209.566 25.4137 4.94608 142.418 -203.071 158.723 -140.086 PRESSAVG: 5779000 21.0353 -30.5284 22.2965 -30.5283 1.58719 -2.27478 22.2965 -2.27479 -18.2944 GPRESSAVG: 5779000 20.823 -31.1592 22.3937 -30.2262 1.68918 -2.45147 22.6161 -2.49486 -18.0875 TIMING: 5779000 CPU: 15150.4, 0.00257955/step Wall: 15150.4, 0.00257955/step, 3.02452 hours remaining, 211.023438 MB of memory in use. ENERGY: 5779000 633.0471 1851.8616 1841.7399 103.6157 -212450.9527 18082.0127 0.0000 0.0000 34638.3275 -155300.3481 299.8667 -189938.6756 -155205.6406 299.5553 -63.0131 -29.6189 563558.6297 1.4427 1.4749 PRESSURE: 5780000 -187.265 -12.1207 -9.41772 -12.1214 -148.88 119.405 -9.41798 119.405 -90.906 GPRESSURE: 5780000 -158.494 -74.7027 -30.6216 111.078 -144.928 77.6797 57.1642 188.254 -17.3521 PRESSAVG: 5780000 9.27211 -12.7747 -28.7867 -12.7747 -25.1365 18.4789 -28.7867 18.479 11.9662 GPRESSAVG: 5780000 9.48284 -12.6583 -28.8433 -13.2038 -25.3407 19.2828 -28.9623 18.3761 11.9375 TIMING: 5780000 CPU: 15153, 0.00258635/step Wall: 15153, 0.00258635/step, 3.03178 hours remaining, 211.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5780000 650.9468 1873.5202 1850.0895 103.9110 -212203.7947 17688.1709 0.0000 0.0000 34584.8088 -155452.3476 299.4033 -190037.1565 -155357.6696 300.4582 -142.3505 -106.9246 561650.0889 -1.2994 -1.3068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5780000 WRITING COORDINATES TO RESTART FILE AT STEP 5780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15157.2 LDB: ============== END OF LOAD BALANCING =============== 15157.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15157.2 LDB: ============= START OF LOAD BALANCING ============== 15157.5 LDB: Largest compute 5785 load 0.025776 is 21.5% of average load 0.119732 LDB: Average compute 0.001353 is 1.1% of average load 0.119732 LDB: TIME 15157.5 LOAD: AVG 0.119732 MAX 0.167096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 15157.5 LOAD: AVG 0.119732 MAX 0.167096 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: TIME 15157.5 LOAD: AVG 0.119732 MAX 0.167096 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: ============== END OF LOAD BALANCING =============== 15157.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15157.5 PRESSURE: 5781000 102.194 51.9829 208.451 51.9832 42.8358 -169.384 208.452 -169.384 -130.439 GPRESSURE: 5781000 95.297 -25.7197 288.014 135.012 98.6273 -242.319 142.97 -228.905 -92.4828 PRESSAVG: 5781000 -41.8061 1.8502 -12.5632 1.85018 39.7863 9.55946 -12.5632 9.55949 10.9266 GPRESSAVG: 5781000 -41.6808 1.69225 -12.3856 2.0591 40.0511 9.19547 -12.3948 8.93581 10.5989 TIMING: 5781000 CPU: 15155.8, 0.00282294/step Wall: 15155.8, 0.00282294/step, 3.30833 hours remaining, 208.078125 MB of memory in use. ENERGY: 5781000 657.2568 1885.2626 1830.4681 111.0333 -212629.1685 17976.9013 0.0000 0.0000 34871.2679 -155296.9785 301.8832 -190168.2464 -155199.1366 300.4897 4.8637 33.8138 561838.5181 2.9689 2.9897 PRESSURE: 5782000 -31.152 -239.728 145.499 -239.728 54.7293 -8.83529 145.498 -8.83349 -98.8549 GPRESSURE: 5782000 1.41 -211.51 49.3815 -267.313 100.807 15.3194 169.972 8.83171 -68.9456 PRESSAVG: 5782000 12.6394 -0.751651 15.407 -0.751647 -1.54573 8.90908 15.407 8.90905 -20.7013 GPRESSAVG: 5782000 12.6926 -0.5431 15.4873 -1.00425 -1.67267 8.94453 15.1574 9.54913 -20.4912 TIMING: 5782000 CPU: 15158.4, 0.00258491/step Wall: 15158.4, 0.00258492/step, 3.02866 hours remaining, 208.078125 MB of memory in use. ENERGY: 5782000 668.3584 1934.5330 1810.2349 114.2562 -212720.5537 18143.4390 0.0000 0.0000 34687.8375 -155361.8948 300.2953 -190049.7323 -155275.5416 300.2040 -25.0925 11.0906 562566.7967 -3.2025 -3.1571 PRESSURE: 5783000 -77.8092 6.11766 11.6911 6.11807 -21.0212 -204.68 11.6911 -204.681 -205.848 GPRESSURE: 5783000 -72.4258 40.4293 -39.504 6.28741 -30.2697 -214.943 125.902 -120.215 -110.341 PRESSAVG: 5783000 17.7045 -7.08954 3.81303 -7.08957 12.5367 -4.86825 3.81299 -4.86828 -38.0222 GPRESSAVG: 5783000 17.2514 -7.15312 3.41729 -6.82583 12.6803 -4.66952 4.16833 -5.12817 -37.9672 TIMING: 5783000 CPU: 15160.9, 0.00258033/step Wall: 15160.9, 0.00258033/step, 3.02257 hours remaining, 208.078125 MB of memory in use. ENERGY: 5783000 698.8768 1911.7683 1814.4679 108.4119 -212578.1616 18034.0869 0.0000 0.0000 34564.7511 -155445.7987 299.2297 -190010.5498 -155344.8417 300.6028 -101.5593 -71.0123 562092.1677 -2.5937 -2.6785 PRESSURE: 5784000 -273.161 156.308 -12.7138 156.308 8.03056 75.1263 -12.7146 75.1261 -228.036 GPRESSURE: 5784000 -190.045 173.852 -48.5355 170.149 -2.2155 0.6904 29.8213 25.0887 -194.823 PRESSAVG: 5784000 18.3885 -53.4226 1.5835 -53.4226 -14.1331 -30.692 1.58344 -30.692 10.013 GPRESSAVG: 5784000 18.7988 -53.5973 1.71507 -53.691 -14.2004 -30.7206 1.65375 -30.5327 9.98397 TIMING: 5784000 CPU: 15163.5, 0.00257185/step Wall: 15163.5, 0.00257185/step, 3.01193 hours remaining, 208.078125 MB of memory in use. ENERGY: 5784000 662.7208 1908.7673 1822.7890 106.1619 -212216.0037 17889.4643 0.0000 0.0000 34534.1280 -155291.9724 298.9646 -189826.1004 -155198.6428 300.1680 -164.3888 -129.0278 562251.8608 4.7561 4.8608 LDB: ============= START OF LOAD BALANCING ============== 15167.5 LDB: ============== END OF LOAD BALANCING =============== 15167.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15167.5 LDB: ============= START OF LOAD BALANCING ============== 15167.8 LDB: Largest compute 5796 load 0.026473 is 22.1% of average load 0.119715 LDB: Average compute 0.001359 is 1.1% of average load 0.119715 LDB: TIME 15167.8 LOAD: AVG 0.119715 MAX 0.165438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 15167.8 LOAD: AVG 0.119715 MAX 0.165438 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 15167.8 LOAD: AVG 0.119715 MAX 0.165438 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15167.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15167.8 PRESSURE: 5785000 225.899 259.09 -130.202 259.09 -21.4016 -44.5718 -130.202 -44.5712 198.027 GPRESSURE: 5785000 293.711 127.572 -200.055 349.775 18.2904 -45.7581 -12.3396 4.6939 181.028 PRESSAVG: 5785000 -17.5223 -12.9486 5.82206 -12.9485 20.0578 -26.341 5.82207 -26.341 13.5665 GPRESSAVG: 5785000 -17.7823 -13.1377 6.00871 -12.7546 19.9688 -26.2655 5.29872 -26.3175 13.6088 TIMING: 5785000 CPU: 15166.1, 0.00259598/step Wall: 15166.1, 0.00259598/step, 3.03946 hours remaining, 208.589844 MB of memory in use. ENERGY: 5785000 645.1470 1914.6574 1819.3391 123.9183 -212467.2927 18322.5768 0.0000 0.0000 34519.5242 -155122.1299 298.8382 -189641.6541 -155032.1973 300.8032 134.1746 164.3432 563434.5926 5.3673 5.2651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5785000 WRITING COORDINATES TO RESTART FILE AT STEP 5785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5786000 -72.3866 -82.9513 -19.3098 -82.951 9.69942 -13.8828 -19.3093 -13.8804 167.437 GPRESSURE: 5786000 -40.7933 -15.7349 -53.76 -100.285 53.5229 16.4919 -50.4171 -13.8549 195.12 PRESSAVG: 5786000 -4.64005 -23.2185 27.8907 -23.2185 14.635 -13.6178 27.8907 -13.6178 6.34595 GPRESSAVG: 5786000 -4.69904 -23.0442 27.3589 -23.5042 14.7169 -13.8844 27.7699 -13.4624 6.20291 TIMING: 5786000 CPU: 15168.7, 0.00261413/step Wall: 15168.7, 0.00261413/step, 3.05998 hours remaining, 208.792969 MB of memory in use. ENERGY: 5786000 624.1703 1860.7442 1818.2455 104.8607 -212905.9293 18212.5760 0.0000 0.0000 34790.8233 -155494.5094 301.1868 -190285.3327 -155396.7925 299.8876 34.9165 69.2831 562096.9406 5.4470 5.4069 PRESSURE: 5787000 -11.2198 55.1487 229.462 55.1487 -94.0792 68.1249 229.462 68.1251 -23.2474 GPRESSURE: 5787000 37.8123 46.321 231.289 75.7539 -115.718 -34.4968 228.859 183.304 43.9074 PRESSAVG: 5787000 -13.7939 -20.5601 -18.3461 -20.5601 -27.6682 32.5343 -18.346 32.5343 35.3682 GPRESSAVG: 5787000 -13.5265 -20.5272 -17.9482 -20.6918 -27.8351 32.9833 -18.2255 32.2669 35.4813 TIMING: 5787000 CPU: 15171.3, 0.00258147/step Wall: 15171.3, 0.00258147/step, 3.02103 hours remaining, 208.792969 MB of memory in use. ENERGY: 5787000 650.8204 1897.6074 1828.4620 105.7411 -212705.7379 18209.5750 0.0000 0.0000 34583.7713 -155429.7607 299.3944 -190013.5320 -155338.7069 299.8986 -42.8488 -11.3328 564303.4898 -2.0313 -1.9601 PRESSURE: 5788000 -91.9808 74.0844 -19.7164 74.0822 -349.365 -114.538 -19.7169 -114.538 -175.596 GPRESSURE: 5788000 -42.5034 44.9101 -25.0385 78.0033 -342.441 -195.732 -67.2907 -125.45 -132.276 PRESSAVG: 5788000 37.5907 1.57044 9.59016 1.57046 -58.8704 -18.3061 9.59016 -18.306 19.2027 GPRESSAVG: 5788000 37.4242 1.68218 9.57932 1.55175 -58.9002 -18.4762 9.51976 -18.3919 19.3551 TIMING: 5788000 CPU: 15173.9, 0.00258732/step Wall: 15173.9, 0.00258732/step, 3.02716 hours remaining, 208.792969 MB of memory in use. ENERGY: 5788000 602.7046 1824.8677 1844.6644 102.8557 -212269.0598 17695.3580 0.0000 0.0000 34636.1819 -155562.4275 299.8481 -190198.6093 -155466.1638 299.5953 -205.6473 -172.4067 562120.3728 -0.6923 -0.7070 LDB: ============= START OF LOAD BALANCING ============== 15177.9 LDB: ============== END OF LOAD BALANCING =============== 15177.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15177.9 LDB: ============= START OF LOAD BALANCING ============== 15178.2 LDB: Largest compute 5796 load 0.027567 is 23.0% of average load 0.119740 LDB: Average compute 0.001355 is 1.1% of average load 0.119740 LDB: TIME 15178.2 LOAD: AVG 0.11974 MAX 0.166111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 15178.2 LOAD: AVG 0.11974 MAX 0.166111 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 15178.2 LOAD: AVG 0.11974 MAX 0.166111 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 15178.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15178.2 PRESSURE: 5789000 126.89 -37.8521 -116.645 -37.8529 37.846 77.1492 -116.644 77.1499 34.4755 GPRESSURE: 5789000 198.444 -141.064 -66.1698 39.1526 -24.5033 85.7182 -90.5946 33.7855 120.273 PRESSAVG: 5789000 -10.9496 -5.52356 -14.9316 -5.52355 -7.16864 -1.46214 -14.9316 -1.46219 12.6663 GPRESSAVG: 5789000 -10.6333 -5.41429 -14.8434 -5.32618 -7.32645 -1.41424 -14.9496 -1.00358 12.4026 TIMING: 5789000 CPU: 15176.5, 0.00260145/step Wall: 15176.5, 0.00260145/step, 3.04297 hours remaining, 209.160156 MB of memory in use. ENERGY: 5789000 668.9157 1932.8149 1844.8256 116.1543 -212854.2118 18231.5878 0.0000 0.0000 34635.9605 -155423.9531 299.8462 -190059.9136 -155325.1089 299.8694 66.4039 98.0713 561777.0794 -1.8173 -1.8524 PRESSURE: 5790000 21.3823 130.353 130.834 130.353 78.2002 57.3704 130.835 57.37 48.4721 GPRESSURE: 5790000 7.63444 88.0224 131.409 32.4232 175.676 18.6275 61.0887 60.0521 44.6444 PRESSAVG: 5790000 4.76364 -11.3821 -31.1915 -11.3821 -8.68144 -14.1768 -31.1915 -14.1768 -1.60009 GPRESSAVG: 5790000 4.55708 -11.5802 -31.27 -10.9795 -8.46233 -14.3095 -31.177 -14.1044 -1.38249 TIMING: 5790000 CPU: 15179.1, 0.00257991/step Wall: 15179.1, 0.00257991/step, 3.01706 hours remaining, 209.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5790000 617.9088 1915.5285 1861.8679 120.0840 -212685.9233 18123.3371 0.0000 0.0000 34613.1840 -155434.0130 299.6490 -190047.1970 -155334.3082 299.7472 49.3515 75.9850 561883.0394 -1.8393 -1.7626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5790000 WRITING COORDINATES TO RESTART FILE AT STEP 5790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5791000 -157.112 131.791 -18.452 131.792 -218.515 23.1465 -18.4522 23.1481 139.962 GPRESSURE: 5791000 -95.8129 126.583 14.5993 89.772 -211.365 -23.9569 -94.8337 81.1462 172.275 PRESSAVG: 5791000 -11.7221 1.16721 -32.3832 1.16723 22.2475 8.33808 -32.3832 8.33809 3.58495 GPRESSAVG: 5791000 -11.7688 1.35331 -32.4991 0.697042 22.4716 8.27943 -32.9489 8.36827 3.47498 TIMING: 5791000 CPU: 15181.7, 0.00260489/step Wall: 15181.7, 0.00260489/step, 3.04555 hours remaining, 209.285156 MB of memory in use. ENERGY: 5791000 643.3964 1967.0708 1828.3542 109.5519 -212548.0866 18018.4807 0.0000 0.0000 34624.3099 -155356.9228 299.7453 -189981.2326 -155260.5987 299.8108 -78.5549 -44.9676 563467.9381 4.7034 4.7259 PRESSURE: 5792000 111.831 35.2067 53.8539 35.2076 -246.698 -175.97 53.8541 -175.97 21.5344 GPRESSURE: 5792000 120.12 86.412 85.1003 -53.9728 -259.024 -241.496 38.7994 -121.255 120.89 PRESSAVG: 5792000 10.7864 19.8005 -8.11278 19.8005 22.3254 -15.7301 -8.11283 -15.7301 -26.7938 GPRESSAVG: 5792000 10.7011 19.5217 -8.24051 19.9374 21.945 -15.6088 -7.63188 -15.9666 -26.4128 TIMING: 5792000 CPU: 15184.3, 0.00258313/step Wall: 15184.3, 0.00258313/step, 3.0194 hours remaining, 209.285156 MB of memory in use. ENERGY: 5792000 680.6141 1935.4210 1826.1953 104.9353 -212626.6151 18107.8235 0.0000 0.0000 34605.5294 -155366.0966 299.5827 -189971.6260 -155277.8736 300.1646 -37.7776 -6.0047 564750.1026 2.1060 2.0778 LDB: ============= START OF LOAD BALANCING ============== 15188.3 LDB: ============== END OF LOAD BALANCING =============== 15188.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15188.3 LDB: ============= START OF LOAD BALANCING ============== 15188.6 LDB: Largest compute 5796 load 0.028591 is 23.9% of average load 0.119763 LDB: Average compute 0.001359 is 1.1% of average load 0.119763 LDB: TIME 15188.6 LOAD: AVG 0.119763 MAX 0.165965 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15188.6 LOAD: AVG 0.119763 MAX 0.165965 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 15188.6 LOAD: AVG 0.119763 MAX 0.165965 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 15188.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15188.6 PRESSURE: 5793000 -193.51 72.4184 39.2235 72.4192 -130.55 -51.9254 39.224 -51.9251 -288.777 GPRESSURE: 5793000 -176.671 59.072 -37.4484 123.5 -97.5447 -53.9828 34.2686 -120.185 -232.27 PRESSAVG: 5793000 -5.18247 8.68614 -8.19537 8.68615 4.67737 -16.4718 -8.19535 -16.4718 -4.58373 GPRESSAVG: 5793000 -4.88738 9.10736 -8.07181 8.21764 4.76016 -16.3594 -8.67134 -16.7036 -4.73505 TIMING: 5793000 CPU: 15186.9, 0.00260028/step Wall: 15186.9, 0.00260028/step, 3.03872 hours remaining, 210.128906 MB of memory in use. ENERGY: 5793000 648.0612 1902.1752 1852.2202 125.1271 -212666.5608 17898.1795 0.0000 0.0000 34664.9894 -155575.8082 300.0975 -190240.7976 -155471.6912 299.7514 -204.2788 -168.8286 562538.0984 -1.6963 -1.6208 PRESSURE: 5794000 -117.813 -255.752 197.248 -255.752 -311.139 -234.194 197.249 -234.194 -188.523 GPRESSURE: 5794000 -72.8901 -240.414 222.985 -161.065 -289.573 -99.153 246.343 -242.752 -168.992 PRESSAVG: 5794000 -22.169 -5.66708 -17.2078 -5.66704 2.35361 -22.0745 -17.2078 -22.0745 17.7199 GPRESSAVG: 5794000 -21.9436 -5.71657 -17.266 -5.5457 2.32012 -21.9698 -16.5909 -21.7792 17.5755 TIMING: 5794000 CPU: 15189.4, 0.0025827/step Wall: 15189.4, 0.0025827/step, 3.01746 hours remaining, 210.332031 MB of memory in use. ENERGY: 5794000 657.3278 1877.0474 1814.6558 111.9454 -212772.9115 17958.6912 0.0000 0.0000 34525.3950 -155827.8490 298.8890 -190353.2440 -155739.1495 299.6555 -205.8254 -177.1517 561828.9356 -0.6985 -0.6827 PRESSURE: 5795000 16.0184 -5.44736 -34.0558 -5.44698 -59.2217 181.617 -34.0572 181.617 124.823 GPRESSURE: 5795000 54.0514 -1.92455 47.0174 61.4013 -9.47781 186.946 -96.4359 239.58 131.569 PRESSAVG: 5795000 6.01689 12.9933 1.31125 12.9933 0.154679 6.43919 1.31125 6.43914 11.1409 GPRESSAVG: 5795000 6.06074 13.4194 0.838915 12.8238 -0.0229567 6.3467 1.05715 6.35668 11.455 TIMING: 5795000 CPU: 15192, 0.00258496/step Wall: 15192, 0.00258496/step, 3.01937 hours remaining, 210.332031 MB of memory in use. ENERGY: 5795000 655.8560 1913.2768 1819.7774 114.2616 -213413.4939 18383.8499 0.0000 0.0000 34795.7701 -155730.7022 301.2297 -190526.4723 -155628.2868 299.3110 27.2067 58.7142 561895.3146 5.7708 5.8309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5795000 WRITING COORDINATES TO RESTART FILE AT STEP 5795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5796000 32.6837 75.8128 34.3812 75.8127 -75.9609 138.326 34.3814 138.326 -232.799 GPRESSURE: 5796000 52.5308 125.576 52.6771 99.5523 -12.5349 115.51 57.4219 125.282 -205.465 PRESSAVG: 5796000 10.6987 13.8738 -14.688 13.8737 -3.62235 37.506 -14.688 37.506 -13.1463 GPRESSAVG: 5796000 10.5326 13.5484 -14.1054 14.4012 -3.57798 37.7382 -14.6139 37.3684 -13.0408 TIMING: 5796000 CPU: 15194.8, 0.00273127/step Wall: 15194.8, 0.00273127/step, 3.18952 hours remaining, 210.332031 MB of memory in use. ENERGY: 5796000 621.0431 1901.2249 1825.0860 103.8511 -212735.3860 18136.9777 0.0000 0.0000 34353.8721 -155793.3312 297.4041 -190147.2032 -155694.0869 299.0839 -92.0252 -55.1563 563529.8232 -2.0233 -2.0287 LDB: ============= START OF LOAD BALANCING ============== 15198.8 LDB: ============== END OF LOAD BALANCING =============== 15198.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15198.8 LDB: ============= START OF LOAD BALANCING ============== 15199 LDB: Largest compute 5785 load 0.024859 is 20.8% of average load 0.119706 LDB: Average compute 0.001354 is 1.1% of average load 0.119706 LDB: TIME 15199.1 LOAD: AVG 0.119706 MAX 0.168015 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 15199.1 LOAD: AVG 0.119706 MAX 0.168015 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: TIME 15199.1 LOAD: AVG 0.119706 MAX 0.168015 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15199.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15199.1 PRESSURE: 5797000 39.9332 121.061 45.6127 121.061 222.082 73.3154 45.6121 73.3151 -36.05 GPRESSURE: 5797000 55.3057 74.4063 87.1795 143.314 250.366 71.1168 -53.1971 106.894 15.8195 PRESSAVG: 5797000 -13.0248 20.6805 4.30051 20.6805 9.50568 -8.70424 4.30054 -8.70432 -7.21968 GPRESSAVG: 5797000 -13.0657 20.86 4.0557 20.3862 9.46961 -8.87887 4.28628 -8.81063 -7.2226 TIMING: 5797000 CPU: 15197.4, 0.00259552/step Wall: 15197.4, 0.00259552/step, 3.03026 hours remaining, 208.781250 MB of memory in use. ENERGY: 5797000 615.1963 1908.4605 1836.8446 111.1159 -212960.1372 18233.3200 0.0000 0.0000 34524.1246 -155731.0754 298.8780 -190255.1999 -155628.9543 299.2883 75.3216 107.1638 562109.2300 -3.5796 -3.6062 PRESSURE: 5798000 -69.7638 -17.9136 -115.237 -17.9143 157.412 35.5282 -115.237 35.5287 -236.869 GPRESSURE: 5798000 27.4905 23.0973 -41.7168 41.0418 125.99 -13.0917 -108.576 15.6908 -189.775 PRESSAVG: 5798000 -5.80176 0.0522071 -3.62352 0.0521803 17.0462 10.4938 -3.62353 10.4938 -14.9247 GPRESSAVG: 5798000 -5.61582 0.215148 -4.17964 -0.0320172 16.6724 10.7669 -3.78004 10.1818 -14.8943 TIMING: 5798000 CPU: 15200, 0.00259394/step Wall: 15200, 0.00259394/step, 3.0277 hours remaining, 208.781250 MB of memory in use. ENERGY: 5798000 640.7557 1860.7061 1857.8227 104.7325 -212928.5760 18145.3963 0.0000 0.0000 34312.4610 -156006.7016 297.0456 -190319.1626 -155907.3934 298.8853 -49.7404 -12.0982 562380.2203 -1.2268 -1.2792 PRESSURE: 5799000 135.83 185.059 -22.6036 185.059 263.643 -105.162 -22.6033 -105.162 188.492 GPRESSURE: 5799000 200.755 106.474 -76.2821 189.601 318.339 -49.6747 8.3667 -105.014 155.578 PRESSAVG: 5799000 9.23712 7.55803 28.7848 7.55806 13.1698 2.68788 28.7847 2.68784 -12.5181 GPRESSAVG: 5799000 9.18905 7.57893 29.2803 7.83968 13.4546 2.81894 28.9005 2.5612 -12.7005 TIMING: 5799000 CPU: 15202.5, 0.00258254/step Wall: 15202.5, 0.00258254/step, 3.01368 hours remaining, 208.781250 MB of memory in use. ENERGY: 5799000 656.4238 1939.5992 1846.7353 110.8525 -213538.2489 18578.0852 0.0000 0.0000 34628.1463 -155778.4066 299.7785 -190406.5529 -155680.5330 299.2997 195.9884 224.8905 560414.4054 3.2963 3.3144 PRESSURE: 5800000 27.3378 -25.9627 -133.898 -25.9622 -15.1081 46.2228 -133.898 46.2233 206.884 GPRESSURE: 5800000 21.8705 -59.4013 -238.979 19.0696 44.2432 136.7 -51.5069 13.4629 255 PRESSAVG: 5800000 0.835596 -2.60805 -4.58073 -2.60805 -39.2178 -10.94 -4.58067 -10.94 28.8847 GPRESSAVG: 5800000 0.843375 -2.68031 -4.65701 -2.9992 -39.2243 -11.2274 -4.51553 -10.0784 28.8884 TIMING: 5800000 CPU: 15205.1, 0.00258402/step Wall: 15205.1, 0.00258402/step, 3.01469 hours remaining, 208.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5800000 657.5983 1875.6321 1832.0384 103.7166 -212938.4514 18262.3112 0.0000 0.0000 34420.8256 -155786.3293 297.9837 -190207.1548 -155693.5413 299.4341 73.0378 107.0378 561543.2548 -3.1658 -3.1641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5800000 WRITING COORDINATES TO RESTART FILE AT STEP 5800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15209.2 LDB: ============== END OF LOAD BALANCING =============== 15209.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15209.2 LDB: ============= START OF LOAD BALANCING ============== 15209.4 LDB: Largest compute 5785 load 0.026772 is 22.4% of average load 0.119780 LDB: Average compute 0.001356 is 1.1% of average load 0.119780 LDB: TIME 15209.4 LOAD: AVG 0.11978 MAX 0.167067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 15209.4 LOAD: AVG 0.11978 MAX 0.167067 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: TIME 15209.4 LOAD: AVG 0.11978 MAX 0.167067 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: ============== END OF LOAD BALANCING =============== 15209.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15209.5 PRESSURE: 5801000 -64.3198 15.4612 54.8985 15.4612 78.2634 49.7774 54.8985 49.7794 -132.344 GPRESSURE: 5801000 -63.9767 -40.1465 135.16 -35.5868 150.522 42.9469 101.749 -0.0777523 -105.878 PRESSAVG: 5801000 -19.515 -2.5484 6.86492 -2.5484 6.79871 -3.26637 6.86494 -3.2664 28.4023 GPRESSAVG: 5801000 -19.8378 -2.63102 7.15119 -2.65106 6.89973 -2.92861 6.53051 -3.67724 28.4765 TIMING: 5801000 CPU: 15207.8, 0.00263133/step Wall: 15207.8, 0.00263133/step, 3.06915 hours remaining, 209.101562 MB of memory in use. ENERGY: 5801000 662.3480 1899.7843 1840.6966 101.9570 -212667.1927 18027.4130 0.0000 0.0000 34704.9340 -155430.0599 300.4433 -190134.9939 -155325.2059 299.6936 -39.4668 -6.4442 561471.0812 5.2287 5.1795 PRESSURE: 5802000 -98.4542 55.6897 -16.2227 55.691 36.3898 84.1703 -16.2227 84.1697 -138.317 GPRESSURE: 5802000 -30.0367 71.0388 13.7627 122.518 19.2822 86.1595 14.3771 80.0529 -97.9317 PRESSAVG: 5802000 -6.09838 13.1537 -18.5695 13.1537 18.0895 32.4406 -18.5695 32.4406 10.8645 GPRESSAVG: 5802000 -6.11447 13.2419 -18.5911 13.3715 18.1787 32.4545 -18.2747 32.3186 10.5961 TIMING: 5802000 CPU: 15210.3, 0.00257856/step Wall: 15210.3, 0.00257856/step, 3.00689 hours remaining, 209.304688 MB of memory in use. ENERGY: 5802000 656.0459 1954.8953 1823.5647 99.3066 -212488.8631 18008.8414 0.0000 0.0000 34566.7425 -155379.4668 299.2469 -189946.2093 -155295.3957 299.3423 -66.7937 -36.2287 562861.3982 7.6185 7.5534 PRESSURE: 5803000 -168.5 21.0905 -26.1897 21.0899 -195.993 -77.7415 -26.1903 -77.7421 138.293 GPRESSURE: 5803000 -88.3547 40.1416 -103.904 21.1509 -209.283 -121.977 35.788 -111.244 171.01 PRESSAVG: 5803000 12.4116 -9.45193 11.7719 -9.45195 -21.4496 12.2487 11.7718 12.2487 27.7883 GPRESSAVG: 5803000 12.6121 -9.83483 11.3923 -9.57802 -21.7082 12.1602 11.3103 12.4447 27.8664 TIMING: 5803000 CPU: 15212.9, 0.00257606/step Wall: 15212.9, 0.00257606/step, 3.00326 hours remaining, 209.304688 MB of memory in use. ENERGY: 5803000 658.1756 1912.2743 1854.9547 113.3423 -212556.4824 17978.8534 0.0000 0.0000 34390.5521 -155648.3299 297.7217 -190038.8820 -155554.2043 300.1265 -75.4001 -42.2093 562418.5527 6.2501 6.2568 PRESSURE: 5804000 499.159 26.8364 -227.396 26.8371 169.106 191.259 -227.395 191.258 282.833 GPRESSURE: 5804000 492.619 23.2975 -248.285 60.9024 237.97 111.733 -148.96 274.861 307.927 PRESSAVG: 5804000 -27.3934 21.4801 4.02282 21.4801 -14.7178 5.62111 4.02285 5.62107 35.317 GPRESSAVG: 5804000 -27.48 21.8666 3.92418 21.5945 -14.4864 5.98936 4.49401 5.0918 35.1446 TIMING: 5804000 CPU: 15215.5, 0.00258336/step Wall: 15215.5, 0.00258336/step, 3.01105 hours remaining, 209.304688 MB of memory in use. ENERGY: 5804000 589.4487 1916.1992 1831.1229 100.5126 -213576.8805 18667.3708 0.0000 0.0000 34705.1091 -155767.1172 300.4448 -190472.2263 -155666.7190 299.4169 317.0325 346.1719 561532.2073 -2.2647 -2.2739 LDB: ============= START OF LOAD BALANCING ============== 15219.5 LDB: ============== END OF LOAD BALANCING =============== 15219.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15219.5 LDB: ============= START OF LOAD BALANCING ============== 15219.8 LDB: Largest compute 5785 load 0.026150 is 21.8% of average load 0.119770 LDB: Average compute 0.001351 is 1.1% of average load 0.119770 LDB: TIME 15219.8 LOAD: AVG 0.11977 MAX 0.169245 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 15219.8 LOAD: AVG 0.11977 MAX 0.169245 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 15219.8 LOAD: AVG 0.11977 MAX 0.169245 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15219.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15219.8 PRESSURE: 5805000 29.6807 105.44 47.9438 105.441 58.8182 100.508 47.9443 100.507 -28.9 GPRESSURE: 5805000 26.8913 81.4634 53.7664 149.77 105.698 148.171 80.2872 84.6679 6.36889 PRESSAVG: 5805000 -8.70313 26.8991 -6.27581 26.8991 14.5623 7.71297 -6.27577 7.71298 -4.92215 GPRESSAVG: 5805000 -8.66773 26.8533 -6.06097 27.2839 14.3882 7.68125 -6.84083 7.99585 -4.8249 TIMING: 5805000 CPU: 15218.1, 0.00260351/step Wall: 15218.1, 0.00260351/step, 3.03382 hours remaining, 209.304688 MB of memory in use. ENERGY: 5805000 639.5972 1916.1536 1826.1723 124.5581 -213187.0121 18280.9936 0.0000 0.0000 34442.0021 -155957.5352 298.1671 -190399.5373 -155860.0111 298.8211 19.8663 46.3196 562670.3182 0.3123 0.2985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5805000 WRITING COORDINATES TO RESTART FILE AT STEP 5805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5806000 -126.838 105.013 -74.4458 105.015 11.2312 260.66 -74.4453 260.66 120.396 GPRESSURE: 5806000 -60.9328 87.8767 -60.9992 137.531 13.8708 258.35 -109.804 193.836 167.443 PRESSAVG: 5806000 31.5946 23.4887 23.3281 23.4887 -23.6502 28.6916 23.3281 28.6917 -3.62048 GPRESSAVG: 5806000 31.339 23.4517 23.2722 23.4157 -23.3952 28.3565 23.5167 28.9332 -3.48899 TIMING: 5806000 CPU: 15220.7, 0.00260883/step Wall: 15220.7, 0.00260883/step, 3.03929 hours remaining, 209.507812 MB of memory in use. ENERGY: 5806000 645.4577 1867.2199 1820.0203 105.4119 -212627.1009 18077.6874 0.0000 0.0000 34726.9921 -155384.3116 300.6342 -190111.3038 -155288.8035 299.2152 1.5965 40.1271 562001.0114 1.4413 1.4849 PRESSURE: 5807000 -28.416 36.8499 -104.517 36.8493 -19.7045 74.8841 -104.517 74.8842 -140.11 GPRESSURE: 5807000 17.8 -17.2896 -169.7 80.2424 -36.7807 -3.77362 -65.0018 105.6 -78.4741 PRESSAVG: 5807000 21.8111 27.559 -9.77771 27.559 -26.5516 30.1257 -9.77772 30.1257 -9.22463 GPRESSAVG: 5807000 21.9607 27.6273 -9.61973 27.5742 -26.4709 30.0194 -9.52247 30.3156 -9.26005 TIMING: 5807000 CPU: 15223.3, 0.00258644/step Wall: 15223.3, 0.00258644/step, 3.01248 hours remaining, 209.507812 MB of memory in use. ENERGY: 5807000 630.3674 1822.8415 1836.9872 105.6289 -212672.4330 18142.1460 0.0000 0.0000 34687.1899 -155447.2721 300.2897 -190134.4619 -155358.0563 299.6965 -62.7436 -32.4849 563686.9279 -4.6550 -4.5901 PRESSURE: 5808000 10.4295 12.61 66.5597 12.6108 36.2201 -9.75031 66.5597 -9.75087 158.505 GPRESSURE: 5808000 38.7279 -96.501 109.389 -42.2472 69.6111 24.5284 27.029 -119.446 186.537 PRESSAVG: 5808000 12.2446 22.7708 15.6721 22.7708 6.58374 -21.1685 15.6721 -21.1685 -11.4547 GPRESSAVG: 5808000 12.4432 22.2842 15.8189 22.8879 6.71577 -21.1249 15.5206 -21.3565 -11.7411 TIMING: 5808000 CPU: 15225.9, 0.0025896/step Wall: 15225.9, 0.0025896/step, 3.01544 hours remaining, 209.507812 MB of memory in use. ENERGY: 5808000 608.4186 1933.3475 1816.0047 96.2457 -213007.0347 18249.0623 0.0000 0.0000 34613.6475 -155690.3085 299.6530 -190303.9560 -155595.5070 299.0117 68.3847 98.2921 562611.8321 2.4579 2.4726 LDB: ============= START OF LOAD BALANCING ============== 15229.9 LDB: ============== END OF LOAD BALANCING =============== 15229.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15229.9 LDB: ============= START OF LOAD BALANCING ============== 15230.2 LDB: Largest compute 5785 load 0.025834 is 21.6% of average load 0.119732 LDB: Average compute 0.001355 is 1.1% of average load 0.119732 LDB: TIME 15230.2 LOAD: AVG 0.119732 MAX 0.167652 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15230.2 LOAD: AVG 0.119732 MAX 0.167652 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 15230.2 LOAD: AVG 0.119732 MAX 0.167652 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15230.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15230.2 PRESSURE: 5809000 344.076 35.2266 -0.259647 35.2269 -52.1481 34.8406 -0.260428 34.839 -3.72648 GPRESSURE: 5809000 257.356 -20.0086 -68.3358 61.4168 18.2827 -23.1223 -21.1692 134.512 106.728 PRESSAVG: 5809000 14.2283 -9.95625 30.1488 -9.95624 -15.5639 17.2567 30.1488 17.2566 4.06359 GPRESSAVG: 5809000 14.294 -10.1112 30.1783 -9.74303 -15.7507 17.2914 30.255 16.8949 4.37912 TIMING: 5809000 CPU: 15228.5, 0.00259752/step Wall: 15228.5, 0.00259752/step, 3.02395 hours remaining, 209.359375 MB of memory in use. ENERGY: 5809000 650.2267 1834.1270 1823.1047 99.4824 -213098.7637 18370.7574 0.0000 0.0000 34363.6083 -155957.4572 297.4884 -190321.0655 -155864.5179 298.7187 96.0673 127.4554 561473.4266 0.9093 0.9741 PRESSURE: 5810000 18.5007 -56.0731 23.7215 -56.0731 -161.287 70.8405 23.7217 70.84 55.8206 GPRESSURE: 5810000 30.1709 -11.071 33.3981 -22.0079 -114.915 130.934 10.6309 21.8448 101.183 PRESSAVG: 5810000 18.7741 -0.0378635 -8.7084 -0.0378593 -30.7197 52.9853 -8.70847 52.9853 15.4859 GPRESSAVG: 5810000 18.6776 0.00921193 -8.76892 -0.0638492 -30.647 52.5708 -8.30989 53.1016 15.3188 TIMING: 5810000 CPU: 15231.1, 0.00258532/step Wall: 15231.1, 0.00258532/step, 3.00902 hours remaining, 209.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5810000 629.5361 1789.2083 1845.8341 93.7213 -213073.0555 18218.7562 0.0000 0.0000 34647.6253 -155848.3742 299.9472 -190495.9995 -155747.2363 298.8038 -28.9887 5.4795 561430.0806 1.1801 1.1165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5810000 WRITING COORDINATES TO RESTART FILE AT STEP 5810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5811000 -29.7907 155.109 98.3511 155.108 -23.249 -8.57662 98.351 -8.57759 -141.024 GPRESSURE: 5811000 -38.7069 191.962 35.8033 173.37 -8.10525 -48.4964 98.8983 -5.04504 -51.7567 PRESSAVG: 5811000 0.814247 15.7979 0.00502583 15.7979 -1.73655 -0.795964 0.00501075 -0.795992 -7.61299 GPRESSAVG: 5811000 0.825824 15.818 0.180339 15.5923 -1.86456 -0.876702 -0.155096 -0.924693 -7.43994 TIMING: 5811000 CPU: 15234.9, 0.00384901/step Wall: 15234.9, 0.00384901/step, 4.47875 hours remaining, 209.359375 MB of memory in use. ENERGY: 5811000 645.8805 1859.1311 1837.3542 106.4854 -212642.7584 18022.3800 0.0000 0.0000 34623.8937 -155547.6335 299.7417 -190171.5273 -155451.6349 299.6686 -64.6880 -32.8563 562970.4542 -2.8451 -2.8262 PRESSURE: 5812000 15.9457 -150.839 -95.6261 -150.84 -155.928 -123.018 -95.627 -123.019 -25.3711 GPRESSURE: 5812000 31.9567 -85.8918 -49.6932 -125.916 -109.026 -41.3746 -63.8615 -72.678 3.53236 PRESSAVG: 5812000 8.85866 -22.8846 13.3736 -22.8846 -27.0643 18.7602 13.3736 18.7601 15.9347 GPRESSAVG: 5812000 8.85612 -22.1553 12.8711 -22.929 -26.7821 18.7914 13.7981 18.6863 15.584 TIMING: 5812000 CPU: 15237.5, 0.00257966/step Wall: 15237.5, 0.00257966/step, 3.001 hours remaining, 209.359375 MB of memory in use. ENERGY: 5812000 672.1960 1917.8890 1847.8963 128.4677 -212489.1035 17934.7695 0.0000 0.0000 34252.5895 -155735.2955 296.5273 -189987.8850 -155637.0899 299.0903 -55.1178 -24.5123 563858.3328 -0.7570 -0.7806 LDB: ============= START OF LOAD BALANCING ============== 15241.5 LDB: ============== END OF LOAD BALANCING =============== 15241.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15241.5 LDB: ============= START OF LOAD BALANCING ============== 15241.8 LDB: Largest compute 5785 load 0.025151 is 21.0% of average load 0.119760 LDB: Average compute 0.001351 is 1.1% of average load 0.119760 LDB: TIME 15241.8 LOAD: AVG 0.11976 MAX 0.166657 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.902 MB LDB: TIME 15241.8 LOAD: AVG 0.11976 MAX 0.166657 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: TIME 15241.8 LOAD: AVG 0.11976 MAX 0.166657 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15241.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15241.8 PRESSURE: 5813000 -208.564 -70.1741 142.516 -70.1734 28.4711 -50.5726 142.517 -50.5719 -260.486 GPRESSURE: 5813000 -175.319 -56.3227 138.177 -144.854 66.3884 -8.44431 167.116 -127.847 -234.684 PRESSAVG: 5813000 50.0796 21.6315 26.6054 21.6315 -9.99951 -12.3126 26.6054 -12.3126 -32.6563 GPRESSAVG: 5813000 50.1546 21.6635 26.4884 21.3298 -10.1164 -12.5333 26.4873 -11.831 -32.4974 TIMING: 5813000 CPU: 15240.1, 0.00259362/step Wall: 15240.1, 0.00259362/step, 3.01652 hours remaining, 208.445312 MB of memory in use. ENERGY: 5813000 665.4491 1888.1289 1835.4928 109.3856 -212668.1254 18115.7633 0.0000 0.0000 34469.7651 -155584.1406 298.4074 -190053.9056 -155485.2648 299.0525 -146.8597 -114.5382 563942.8989 2.4746 2.5136 PRESSURE: 5814000 178.5 -81.6747 58.8468 -81.6747 -161.027 -87.9286 58.8467 -87.9286 101.321 GPRESSURE: 5814000 231.325 -131.14 134.216 -34.58 -169.558 -124.211 -0.92817 -148.374 152.057 PRESSAVG: 5814000 11.9683 -7.69535 2.76786 -7.69534 -5.76198 14.3338 2.76788 14.3338 13.1162 GPRESSAVG: 5814000 11.7209 -8.20018 3.07769 -7.385 -5.7151 14.6237 2.32567 13.909 13.1547 TIMING: 5814000 CPU: 15242.7, 0.00258144/step Wall: 15242.7, 0.00258144/step, 3.00165 hours remaining, 208.589844 MB of memory in use. ENERGY: 5814000 650.4392 1854.5537 1845.9911 101.3865 -212970.2262 18330.2956 0.0000 0.0000 34470.1480 -155717.4121 298.4107 -190187.5602 -155627.8318 300.0531 39.5984 71.2747 561949.9604 6.4408 6.3868 PRESSURE: 5815000 -41.7886 31.189 133.916 31.1892 -76.2622 53.0154 133.916 53.016 -147.049 GPRESSURE: 5815000 -40.3702 89.5679 88.1292 -36.0598 -47.4702 51.0918 52.1203 74.8215 -61.0421 PRESSAVG: 5815000 9.46128 -3.87525 -4.07805 -3.87521 -0.176224 -30.2212 -4.07801 -30.2212 -0.0141989 GPRESSAVG: 5815000 9.40368 -3.70938 -4.30481 -4.15944 -0.440305 -30.3461 -3.90011 -30.4912 -0.0284489 TIMING: 5815000 CPU: 15245.3, 0.00258672/step Wall: 15245.3, 0.00258672/step, 3.00706 hours remaining, 208.589844 MB of memory in use. ENERGY: 5815000 655.9359 1880.5436 1813.9937 98.8173 -212882.0634 18119.2063 0.0000 0.0000 34635.5505 -155678.0161 299.8426 -190313.5666 -155579.4803 299.6218 -88.3665 -49.6275 562115.1504 3.0903 2.9783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5815000 WRITING COORDINATES TO RESTART FILE AT STEP 5815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5816000 -103.674 211.927 -34.5797 211.928 -288.052 26.6848 -34.5797 26.6846 -79.3054 GPRESSURE: 5816000 -20.5587 232.745 -31.7403 238.262 -303.364 47.4049 -134.954 -83.294 -54.3291 PRESSAVG: 5816000 8.02568 2.15072 -9.21125 2.15072 -2.80832 14.8528 -9.21122 14.8528 -8.25766 GPRESSAVG: 5816000 7.82911 2.51982 -9.15249 1.88926 -2.53393 14.8999 -9.02419 15.0391 -8.2804 TIMING: 5816000 CPU: 15247.9, 0.00261586/step Wall: 15247.9, 0.00261586/step, 3.04021 hours remaining, 208.589844 MB of memory in use. ENERGY: 5816000 653.7915 1840.7584 1846.0876 116.5932 -212678.6176 17814.2735 0.0000 0.0000 34388.8817 -156018.2317 297.7072 -190407.1134 -155913.8107 298.7984 -157.0105 -126.0839 561527.3919 -1.0134 -0.9951 LDB: ============= START OF LOAD BALANCING ============== 15251.9 LDB: ============== END OF LOAD BALANCING =============== 15251.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15251.9 LDB: ============= START OF LOAD BALANCING ============== 15252.2 LDB: Largest compute 5785 load 0.025450 is 21.3% of average load 0.119731 LDB: Average compute 0.001349 is 1.1% of average load 0.119731 LDB: TIME 15252.2 LOAD: AVG 0.119731 MAX 0.168116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.672 MB LDB: TIME 15252.2 LOAD: AVG 0.119731 MAX 0.168116 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: TIME 15252.2 LOAD: AVG 0.119731 MAX 0.168116 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15252.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15252.2 PRESSURE: 5817000 27.7821 -85.3565 -144.348 -85.357 -149.818 -61.5181 -144.348 -61.5167 106.242 GPRESSURE: 5817000 83.7155 -50.2109 -115.962 -36.2221 -68.9487 -44.8875 -98.8936 -46.0774 87.0203 PRESSAVG: 5817000 21.4557 16.6462 14.0852 16.6462 -15.2087 10.268 14.0852 10.268 2.17564 GPRESSAVG: 5817000 21.7114 15.9544 14.3126 17.2567 -15.3176 10.1704 13.6341 10.1 2.21358 TIMING: 5817000 CPU: 15250.5, 0.00259116/step Wall: 15250.5, 0.00259116/step, 3.01079 hours remaining, 209.101562 MB of memory in use. ENERGY: 5817000 638.6582 1913.6893 1814.6018 104.7376 -212869.1039 18201.2126 0.0000 0.0000 34579.3191 -155616.8853 299.3558 -190196.2044 -155523.6792 299.3690 -5.2644 33.9290 563594.2948 2.8075 2.8691 PRESSURE: 5818000 -33.5488 -109.884 -13.403 -109.885 -41.1219 96.8472 -13.4023 96.848 -161.348 GPRESSURE: 5818000 -5.33671 -127.009 3.00144 -151.078 -23.5252 58.7887 -39.3208 135.767 -107.533 PRESSAVG: 5818000 15.3261 4.9505 -5.54922 4.95052 -10.8234 -36.1184 -5.54919 -36.1184 -2.93305 GPRESSAVG: 5818000 15.1133 5.43356 -5.82697 4.1137 -10.7345 -35.9743 -5.21589 -35.9302 -2.77939 TIMING: 5818000 CPU: 15253, 0.00258132/step Wall: 15253, 0.00258132/step, 2.99863 hours remaining, 209.101562 MB of memory in use. ENERGY: 5818000 675.1442 1873.9679 1832.1383 112.8927 -213229.7715 18155.8211 0.0000 0.0000 34655.5266 -155924.2807 300.0156 -190579.8073 -155828.2341 299.5344 -78.6730 -45.4649 561416.4594 0.5232 0.5331 PRESSURE: 5819000 237.77 15.1482 -84.1779 15.1486 -36.409 -52.8766 -84.1773 -52.8749 183.524 GPRESSURE: 5819000 230.022 29.5808 -78.0684 10.3546 19.0228 -61.3098 -64.0285 -35.0745 232.568 PRESSAVG: 5819000 16.7127 5.01853 -10.2256 5.01854 -8.84534 -19.718 -10.2257 -19.718 1.09327 GPRESSAVG: 5819000 17.1347 4.56955 -10.2149 5.29873 -9.10016 -19.6319 -10.2159 -19.677 0.935193 TIMING: 5819000 CPU: 15255.6, 0.00257914/step Wall: 15255.6, 0.00257914/step, 2.99538 hours remaining, 209.101562 MB of memory in use. ENERGY: 5819000 625.8405 1918.0552 1831.0827 104.6249 -212746.5339 18072.2651 0.0000 0.0000 34418.0024 -155776.6630 297.9593 -190194.6655 -155684.4300 299.1391 128.2949 160.5376 560051.9676 2.9869 2.9899 PRESSURE: 5820000 -109.724 -125.964 -111.966 -125.965 -23.7223 -21.8605 -111.967 -21.8608 -252.665 GPRESSURE: 5820000 -99.7801 -174.253 -106.288 -39.2941 43.4434 16.7689 -35.6537 -18.0529 -250.113 PRESSAVG: 5820000 8.53503 -8.18539 1.71068 -8.18538 2.4203 9.59294 1.71072 9.59291 -16.8609 GPRESSAVG: 5820000 8.13076 -8.11511 1.76157 -8.09366 2.43845 8.63819 1.95863 9.61066 -16.7438 TIMING: 5820000 CPU: 15258.2, 0.00258642/step Wall: 15258.2, 0.00258642/step, 3.00312 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5820000 633.9627 1891.1952 1830.0330 109.8201 -212998.8536 17909.5693 0.0000 0.0000 34304.5761 -156319.6972 296.9774 -190624.2733 -156218.6255 298.2725 -128.7038 -102.1497 561003.7158 -1.9685 -2.0582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5820000 WRITING COORDINATES TO RESTART FILE AT STEP 5820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15262.3 LDB: ============== END OF LOAD BALANCING =============== 15262.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15262.3 LDB: ============= START OF LOAD BALANCING ============== 15262.5 LDB: Largest compute 5785 load 0.026056 is 21.8% of average load 0.119762 LDB: Average compute 0.001348 is 1.1% of average load 0.119762 LDB: TIME 15262.5 LOAD: AVG 0.119762 MAX 0.168698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 15262.5 LOAD: AVG 0.119762 MAX 0.168698 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.379 MB LDB: TIME 15262.5 LOAD: AVG 0.119762 MAX 0.168698 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15262.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15262.5 PRESSURE: 5821000 -194.128 42.5606 -18.4584 42.5619 -259.19 -110.416 -18.459 -110.415 -87.2446 GPRESSURE: 5821000 -237.263 130.442 -10.5209 33.9509 -149.696 -66.4611 -3.4587 -111.155 -58.5042 PRESSAVG: 5821000 13.1642 13.4512 4.63327 13.4512 -20.3778 -7.03164 4.63328 -7.03162 13.5967 GPRESSAVG: 5821000 13.3352 13.0914 4.74428 13.7739 -20.2759 -6.21303 4.4241 -7.87862 13.4218 TIMING: 5821000 CPU: 15260.8, 0.00261967/step Wall: 15260.8, 0.00261967/step, 3.041 hours remaining, 209.871094 MB of memory in use. ENERGY: 5821000 653.2108 1835.2106 1834.7986 105.4596 -213042.7006 18056.6004 0.0000 0.0000 34213.5643 -156343.8561 296.1895 -190557.4205 -156243.0637 297.7334 -180.1875 -148.4878 562204.0589 2.1277 2.1604 PRESSURE: 5822000 -151.468 -127.905 -141.158 -127.904 -111.156 -79.1213 -141.157 -79.1217 -133.79 GPRESSURE: 5822000 -128.629 -165.681 -118.187 -148.938 -89.3463 40.6807 -80.8456 -73.4479 -88.9438 PRESSAVG: 5822000 33.9649 22.0828 4.48677 22.0829 -19.8406 -18.5096 4.48679 -18.5095 0.0503544 GPRESSAVG: 5822000 33.9565 22.1408 4.01464 22.226 -19.9069 -18.5636 4.55429 -18.2093 0.138967 TIMING: 5822000 CPU: 15263.4, 0.00258322/step Wall: 15263.4, 0.00258322/step, 2.99797 hours remaining, 210.070312 MB of memory in use. ENERGY: 5822000 619.9669 1882.6782 1818.4289 91.4998 -213124.5760 18133.3034 0.0000 0.0000 34325.2756 -156253.4232 297.1565 -190578.6988 -156157.4127 297.8210 -132.1381 -102.3064 563101.5671 4.7249 4.7295 PRESSURE: 5823000 8.02193 -57.1167 146.585 -57.1163 -93.0155 22.5538 146.585 22.5534 -126.038 GPRESSURE: 5823000 29.8104 -8.66042 30.5202 -104.207 -78.1934 106.945 143.764 6.308 -62.7103 PRESSAVG: 5823000 12.4614 1.45933 5.55859 1.45931 -18.9612 -14.9958 5.55861 -14.9958 6.15175 GPRESSAVG: 5823000 12.3742 1.71633 5.80415 0.928186 -19.2087 -15.1233 5.79025 -14.7252 6.44794 TIMING: 5823000 CPU: 15266, 0.00258271/step Wall: 15266, 0.00258271/step, 2.99666 hours remaining, 210.070312 MB of memory in use. ENERGY: 5823000 624.0934 1833.3268 1803.8469 107.7999 -213139.8978 18000.5923 0.0000 0.0000 34483.7485 -156286.4900 298.5285 -190770.2386 -156187.2807 298.0087 -70.3439 -37.0311 561111.4099 -0.1160 -0.1289 PRESSURE: 5824000 -103.927 -101.401 109.143 -101.401 -207.666 -73.1356 109.143 -73.1346 -44.1225 GPRESSURE: 5824000 -99.4624 -106.131 49.1348 -57.9604 -176.522 -19.9693 198.222 8.76224 9.12227 PRESSAVG: 5824000 24.2815 4.48993 16.6554 4.48992 -31.8647 16.8991 16.6554 16.8992 14.9384 GPRESSAVG: 5824000 24.2823 4.73387 16.8224 4.38888 -31.6795 16.7872 16.7313 17.0455 14.8105 TIMING: 5824000 CPU: 15268.6, 0.00259206/step Wall: 15268.6, 0.00259206/step, 3.00679 hours remaining, 210.070312 MB of memory in use. ENERGY: 5824000 631.6557 1806.0585 1839.9021 120.9383 -212983.9681 18037.8524 0.0000 0.0000 34543.2837 -156004.2774 299.0439 -190547.5611 -155906.2171 298.0589 -118.5716 -88.9540 563395.6080 2.4517 2.4711 LDB: ============= START OF LOAD BALANCING ============== 15272.6 LDB: ============== END OF LOAD BALANCING =============== 15272.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15272.6 LDB: ============= START OF LOAD BALANCING ============== 15272.9 LDB: Largest compute 5796 load 0.026896 is 22.5% of average load 0.119752 LDB: Average compute 0.001357 is 1.1% of average load 0.119752 LDB: TIME 15272.9 LOAD: AVG 0.119752 MAX 0.16733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 15272.9 LOAD: AVG 0.119752 MAX 0.16733 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 15272.9 LOAD: AVG 0.119752 MAX 0.16733 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15272.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15272.9 PRESSURE: 5825000 -87.9025 -13.6006 101.31 -13.602 195.258 -119.661 101.31 -119.661 30.1754 GPRESSURE: 5825000 -50.6573 35.0052 72.7025 -10.9826 222.501 -132.587 182.613 -163.472 61.5781 PRESSAVG: 5825000 -0.753331 -5.06828 -10.2424 -5.06826 9.22267 -3.59814 -10.2424 -3.59816 -14.329 GPRESSAVG: 5825000 -0.76227 -5.48014 -9.98489 -5.21187 9.35842 -3.50603 -10.5189 -3.53674 -14.5163 TIMING: 5825000 CPU: 15271.2, 0.00259761/step Wall: 15271.2, 0.00259761/step, 3.01251 hours remaining, 208.648438 MB of memory in use. ENERGY: 5825000 647.1433 1851.5730 1824.9200 111.9344 -213535.8097 18455.6231 0.0000 0.0000 34410.2136 -156234.4022 297.8919 -190644.6159 -156140.7752 298.2494 45.8437 77.8074 562020.2761 -1.9532 -1.9734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5825000 WRITING COORDINATES TO RESTART FILE AT STEP 5825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5826000 -439.363 -34.0892 35.1745 -34.0894 -207.073 -204.287 35.1754 -204.285 -139.806 GPRESSURE: 5826000 -392.523 -38.3583 32.7755 -40.4712 -109.98 -248.346 48.524 -132.347 -180.247 PRESSAVG: 5826000 -6.56707 -6.30724 1.52085 -6.30724 26.6209 -7.74411 1.52088 -7.74407 -23.6316 GPRESSAVG: 5826000 -6.65157 -6.62992 1.29099 -5.48105 26.7029 -7.50026 1.8607 -7.59284 -23.4711 TIMING: 5826000 CPU: 15273.8, 0.00264327/step Wall: 15273.8, 0.00264327/step, 3.06473 hours remaining, 208.648438 MB of memory in use. ENERGY: 5826000 671.5589 1893.7892 1825.4717 100.9101 -212754.1068 17914.5944 0.0000 0.0000 34378.4349 -155969.3476 297.6168 -190347.7825 -155882.5327 298.1017 -262.0808 -227.5836 563105.1536 -1.1926 -1.1399 PRESSURE: 5827000 -47.4527 96.1302 105.057 96.1289 -59.4849 -100.894 105.056 -100.894 -72.678 GPRESSURE: 5827000 -32.341 56.1533 50.1716 59.2215 -0.72782 -21.3275 152.265 -65.4384 -62.7337 PRESSAVG: 5827000 30.0322 -44.485 -24.9641 -44.485 3.3388 -5.49885 -24.9641 -5.49881 -29.314 GPRESSAVG: 5827000 30.3178 -44.5988 -25.5187 -44.8342 3.08855 -5.69298 -25.002 -6.11389 -29.3799 TIMING: 5827000 CPU: 15276.4, 0.00257149/step Wall: 15276.4, 0.00257149/step, 2.98078 hours remaining, 208.648438 MB of memory in use. ENERGY: 5827000 640.0699 1887.4474 1836.2138 97.9343 -213166.3046 18135.5500 0.0000 0.0000 34415.3323 -156153.7570 297.9362 -190569.0893 -156062.7255 297.7594 -59.8719 -31.9341 561998.7173 1.3523 1.3422 PRESSURE: 5828000 -42.69 -47.875 -44.3164 -47.8754 -60.269 123.041 -44.3166 123.041 -178.989 GPRESSURE: 5828000 -2.27638 -68.1367 -0.128169 -113.595 -28.6896 102.822 -128.878 90.3812 -156.73 PRESSAVG: 5828000 -4.06652 13.8923 -35.1534 13.8923 25.3694 -1.77779 -35.1533 -1.77779 -20.0947 GPRESSAVG: 5828000 -4.30442 13.7798 -34.5573 14.138 25.5464 -1.69844 -35.3111 -1.37956 -20.0236 TIMING: 5828000 CPU: 15279, 0.00257643/step Wall: 15279, 0.00257643/step, 2.9858 hours remaining, 208.648438 MB of memory in use. ENERGY: 5828000 676.3684 1927.3175 1836.8602 104.2685 -212967.2873 17977.6202 0.0000 0.0000 34508.9770 -155935.8755 298.7469 -190444.8525 -155844.4752 298.3436 -93.9827 -62.5653 562159.3731 0.4027 0.4061 LDB: ============= START OF LOAD BALANCING ============== 15283 LDB: ============== END OF LOAD BALANCING =============== 15283 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15283 LDB: ============= START OF LOAD BALANCING ============== 15283.3 LDB: Largest compute 5796 load 0.025359 is 21.2% of average load 0.119764 LDB: Average compute 0.001347 is 1.1% of average load 0.119764 LDB: TIME 15283.3 LOAD: AVG 0.119764 MAX 0.165553 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15283.3 LOAD: AVG 0.119764 MAX 0.165553 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 15283.3 LOAD: AVG 0.119764 MAX 0.165553 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: ============== END OF LOAD BALANCING =============== 15283.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15283.3 PRESSURE: 5829000 -85.2939 -72.9977 -83.8451 -72.9968 15.18 111.351 -83.8453 111.351 -105.896 GPRESSURE: 5829000 -51.6629 -77.5704 -136.935 -49.4198 40.6156 57.7833 -75.1761 147.176 -70.7203 PRESSAVG: 5829000 0.411689 -4.25117 -4.67718 -4.25115 6.88722 -0.0298829 -4.67715 -0.0298987 -5.25469 GPRESSAVG: 5829000 0.458134 -3.67188 -4.30791 -4.58981 6.64268 0.268982 -4.58301 -0.432882 -5.32204 TIMING: 5829000 CPU: 15281.6, 0.00259479/step Wall: 15281.6, 0.00259479/step, 3.00635 hours remaining, 209.101562 MB of memory in use. ENERGY: 5829000 622.1713 1905.2864 1856.2405 122.5026 -212855.7199 17901.7013 0.0000 0.0000 34696.9889 -155750.8289 300.3745 -190447.8178 -155647.9434 299.6733 -58.6700 -27.2559 560883.9809 0.6814 0.5929 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5830000 WRITING COORDINATES TO RESTART FILE AT STEP 5830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5830000 0.276324 -2.80381 39.2515 -2.80296 135.932 113.693 39.2505 113.693 148.602 GPRESSURE: 5830000 29.5915 -2.89227 4.22318 12.6528 200.245 151.083 19.0078 79.3647 144.641 PRESSAVG: 5830000 -2.53869 -2.10993 -48.7187 -2.10992 28.4504 22.9934 -48.7187 22.9935 -23.5431 GPRESSAVG: 5830000 -2.6566 -2.62893 -49.2503 -3.09501 28.6022 22.9525 -48.5978 23.0629 -23.8825 TIMING: 5830000 CPU: 15284.2, 0.00262376/step Wall: 15284.2, 0.00262376/step, 3.03919 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5830000 634.3590 1886.5817 1826.1589 114.4170 -213305.5538 18527.8578 0.0000 0.0000 34616.3804 -155699.7990 299.6767 -190316.1794 -155613.0241 298.9561 94.9368 124.8256 562164.5536 0.7895 0.6877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5830000 PRESSURE: 5831000 -247.347 120.117 -44.3 120.117 -357.346 -140.071 -44.3005 -140.071 70.0518 GPRESSURE: 5831000 -184.297 19.7441 -96.5136 70.492 -315.237 -13.6024 -59.0169 -200.751 58.3165 PRESSAVG: 5831000 39.917 -9.0508 -6.27784 -9.05081 -35.5544 10.9374 -6.27784 10.9374 -8.02231 GPRESSAVG: 5831000 39.8685 -9.26697 -6.16547 -8.38178 -35.424 11.4332 -6.34289 11.0334 -8.05212 TIMING: 5831000 CPU: 15286.8, 0.00257973/step Wall: 15286.8, 0.00257973/step, 2.98747 hours remaining, 209.101562 MB of memory in use. ENERGY: 5831000 660.0206 1877.9965 1834.7950 108.2422 -212786.9505 17932.0258 0.0000 0.0000 34466.8944 -155906.9761 298.3826 -190373.8705 -155816.9565 299.6992 -178.2136 -147.0726 561830.8914 -1.2199 -1.2025 PRESSURE: 5832000 136.248 109.958 -128.361 109.96 -104.273 38.4581 -128.361 38.4587 188.764 GPRESSURE: 5832000 193.834 74.7765 -35.7454 162.768 -29.29 -55.0494 -175.344 47.4117 169.768 PRESSAVG: 5832000 7.77157 -8.50764 -16.1622 -8.50764 -28.6792 17.1849 -16.1622 17.1849 18.2908 GPRESSAVG: 5832000 7.8989 -8.36748 -16.228 -8.12067 -28.4849 16.77 -16.4182 17.1817 18.1684 TIMING: 5832000 CPU: 15289.3, 0.00257966/step Wall: 15289.3, 0.00257966/step, 2.98667 hours remaining, 209.101562 MB of memory in use. ENERGY: 5832000 677.9526 1909.9919 1821.5885 102.9816 -213380.7316 18346.9789 0.0000 0.0000 34657.8611 -155863.3770 300.0358 -190521.2381 -155768.4467 298.6508 73.5797 111.4373 560827.6137 -0.8723 -0.8059 LDB: ============= START OF LOAD BALANCING ============== 15293.4 LDB: ============== END OF LOAD BALANCING =============== 15293.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15293.4 LDB: ============= START OF LOAD BALANCING ============== 15293.6 LDB: Largest compute 5796 load 0.026391 is 22.0% of average load 0.119737 LDB: Average compute 0.001351 is 1.1% of average load 0.119737 LDB: TIME 15293.6 LOAD: AVG 0.119737 MAX 0.168286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 15293.6 LOAD: AVG 0.119737 MAX 0.168286 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: TIME 15293.6 LOAD: AVG 0.119737 MAX 0.168286 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15293.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15293.6 PRESSURE: 5833000 114.216 0.488725 54.4299 0.489365 91.0371 -10.008 54.4313 -10.0089 13.6352 GPRESSURE: 5833000 210.085 80.6663 69.5827 -79.9145 101.887 -65.2871 -45.2205 -22.6538 -4.89068 PRESSAVG: 5833000 -28.9495 4.84949 -20.5616 4.84952 -4.11069 23.3604 -20.5616 23.3604 31.0446 GPRESSAVG: 5833000 -29.0145 4.68035 -20.8352 4.86841 -4.22049 23.4672 -19.8629 23.3616 31.0903 TIMING: 5833000 CPU: 15291.9, 0.00258511/step Wall: 15291.9, 0.00258511/step, 2.99227 hours remaining, 209.101562 MB of memory in use. ENERGY: 5833000 606.4149 1909.4555 1822.8733 117.9411 -213086.7814 18223.8745 0.0000 0.0000 34546.4166 -155859.8055 299.0710 -190406.2221 -155764.1841 298.7590 72.9626 102.3606 561818.3906 -0.6719 -0.7149 PRESSURE: 5834000 -306.112 211.068 138.037 211.067 -217.155 1.50881 138.036 1.51016 -163.216 GPRESSURE: 5834000 -271.194 260.321 57.6887 162.042 -193.455 16.1102 146.424 6.72933 -118.457 PRESSAVG: 5834000 -31.9273 1.31061 16.2082 1.3106 20.5312 -24.4536 16.2082 -24.4537 31.294 GPRESSAVG: 5834000 -31.8629 1.49162 16.2357 0.896393 20.4953 -25.0023 15.7532 -23.9102 31.4556 TIMING: 5834000 CPU: 15294.5, 0.00258055/step Wall: 15294.5, 0.00258055/step, 2.98627 hours remaining, 209.101562 MB of memory in use. ENERGY: 5834000 662.8088 1852.1580 1816.3967 100.5281 -212765.3091 18037.5749 0.0000 0.0000 34478.5820 -155817.2606 298.4837 -190295.8426 -155724.3032 298.5718 -228.8275 -194.3687 562401.1122 6.6326 6.6960 PRESSURE: 5835000 -152.57 31.3865 187.885 31.3869 134.418 33.4613 187.885 33.4607 -16.4091 GPRESSURE: 5835000 -125.125 -42.0808 174.752 -11.4435 179.344 11.8831 177.058 49.7583 9.62968 PRESSAVG: 5835000 -5.17738 -17.7744 29.7181 -17.7745 -48.8007 11.792 29.7181 11.7921 42.1046 GPRESSAVG: 5835000 -5.20701 -17.7752 29.8531 -17.8876 -48.7353 11.7454 29.944 11.3029 42.1421 TIMING: 5835000 CPU: 15297.1, 0.00258319/step Wall: 15297.1, 0.00258319/step, 2.98861 hours remaining, 209.101562 MB of memory in use. ENERGY: 5835000 638.4000 1827.9434 1824.6022 105.0802 -213212.6667 18196.3337 0.0000 0.0000 34585.5237 -156034.7835 299.4095 -190620.3072 -155941.8610 298.7068 -11.5203 21.2826 560703.9812 -3.9578 -3.9334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5835000 WRITING COORDINATES TO RESTART FILE AT STEP 5835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5836000 -93.392 78.9365 2.28067 78.9364 -142.071 -37.4063 2.28015 -37.4078 -86.0546 GPRESSURE: 5836000 -83.002 113.664 -81.9027 65.2444 -137.098 -58.3815 167.847 -19.9381 9.5844 PRESSAVG: 5836000 -5.10166 13.9019 20.7001 13.9019 35.1221 13.0648 20.7001 13.0648 -40.6655 GPRESSAVG: 5836000 -5.08884 13.9164 20.4266 13.807 35.0027 13.3478 20.8632 12.4849 -40.6418 TIMING: 5836000 CPU: 15299.7, 0.00260112/step Wall: 15299.7, 0.00260112/step, 3.00863 hours remaining, 209.101562 MB of memory in use. ENERGY: 5836000 620.7535 1922.8246 1811.6023 111.4794 -212350.7734 17928.6408 0.0000 0.0000 34382.4850 -155572.9878 297.6518 -189955.4728 -155484.0834 299.4379 -107.1724 -70.1718 562282.0171 -3.5483 -3.5760 LDB: ============= START OF LOAD BALANCING ============== 15303.7 LDB: ============== END OF LOAD BALANCING =============== 15303.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15303.7 LDB: ============= START OF LOAD BALANCING ============== 15304 LDB: Largest compute 5796 load 0.025635 is 21.4% of average load 0.119715 LDB: Average compute 0.001350 is 1.1% of average load 0.119715 LDB: TIME 15304 LOAD: AVG 0.119715 MAX 0.166137 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 15304 LOAD: AVG 0.119715 MAX 0.166137 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: TIME 15304 LOAD: AVG 0.119715 MAX 0.166137 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15304 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15304 PRESSURE: 5837000 -298.453 47.2004 30.8174 47.2 -83.2724 -75.8311 30.8168 -75.8305 -41.3047 GPRESSURE: 5837000 -207.289 51.4234 22.6898 64.373 -89.2327 -55.1234 30.3452 -11.7138 -24.9917 PRESSAVG: 5837000 7.36015 -7.14378 11.0899 -7.14379 17.337 13.0082 11.0899 13.0082 -24.5557 GPRESSAVG: 5837000 7.46677 -7.07111 11.3654 -6.77075 17.5806 12.8996 10.7553 13.7018 -25.028 TIMING: 5837000 CPU: 15302.3, 0.0025999/step Wall: 15302.3, 0.0025999/step, 3.0065 hours remaining, 208.078125 MB of memory in use. ENERGY: 5837000 667.7262 1896.7622 1845.5329 99.5018 -212659.0917 17952.6983 0.0000 0.0000 34637.8600 -155559.0103 299.8626 -190196.8703 -155462.0832 300.7519 -141.0100 -107.1711 561930.2228 0.0471 0.0065 PRESSURE: 5838000 -22.4246 -28.7323 88.2481 -28.7324 80.1501 -1.34607 88.2484 -1.34678 175.365 GPRESSURE: 5838000 -12.4925 -160.386 54.7468 -34.2859 81.5613 35.9714 7.04776 31.8061 246.98 PRESSAVG: 5838000 -9.63904 -36.4421 3.6072 -36.4422 30.2028 23.3591 3.60719 23.3592 -23.4434 GPRESSAVG: 5838000 -9.63465 -36.341 3.32762 -36.5005 29.6629 23.7206 3.97097 22.8842 -23.1039 TIMING: 5838000 CPU: 15304.9, 0.00258479/step Wall: 15304.9, 0.00258479/step, 2.9883 hours remaining, 208.078125 MB of memory in use. ENERGY: 5838000 641.1587 1944.6131 1851.2636 104.2303 -212594.0740 18071.0383 0.0000 0.0000 34489.7369 -155492.0330 298.5803 -189981.7699 -155393.9824 299.8467 77.6967 105.3497 561494.7688 -0.9599 -1.0252 PRESSURE: 5839000 -191.996 -21.8803 -144.52 -21.8794 -25.4355 -13.9565 -144.52 -13.9548 -174.341 GPRESSURE: 5839000 -108.851 -0.560699 -154.401 -42.9465 -42.8797 16.8535 -129.846 -47.3488 -153.099 PRESSAVG: 5839000 13.6967 20.2218 2.34885 20.2218 -12.6048 -2.19602 2.34884 -2.19601 6.54097 GPRESSAVG: 5839000 13.7696 20.4394 2.46522 20.0298 -12.776 -2.21842 2.10736 -2.25633 6.65625 TIMING: 5839000 CPU: 15307.5, 0.0025802/step Wall: 15307.5, 0.0025802/step, 2.98228 hours remaining, 208.078125 MB of memory in use. ENERGY: 5839000 661.3318 1843.2883 1838.6358 97.3779 -212537.0932 17874.0632 0.0000 0.0000 34706.8916 -155515.5044 300.4602 -190222.3961 -155419.1323 300.1093 -130.5909 -101.6100 560726.3248 2.5443 2.5499 PRESSURE: 5840000 52.0529 79.6902 74.437 79.6887 -106.335 -18.7962 74.4363 -18.7962 -109.983 GPRESSURE: 5840000 91.6509 20.3596 45.1661 124.524 -81.7306 38.7507 35.6423 -112.363 -76.9173 PRESSAVG: 5840000 18.3762 2.78864 -0.201013 2.78859 -3.85621 28.8983 -0.201007 28.8983 9.01831 GPRESSAVG: 5840000 18.2593 2.51628 -0.107182 3.09964 -3.6967 28.8789 -0.287577 29.3122 8.99244 TIMING: 5840000 CPU: 15310, 0.00258067/step Wall: 15310, 0.00258067/step, 2.98211 hours remaining, 208.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5840000 629.0163 1899.3385 1807.5548 105.2071 -213138.2083 18234.7833 0.0000 0.0000 34547.8095 -155914.4989 299.0830 -190462.3084 -155825.5995 299.2400 -54.7550 -22.3323 561845.4661 7.8461 7.8517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5840000 WRITING COORDINATES TO RESTART FILE AT STEP 5840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15314.3 LDB: ============== END OF LOAD BALANCING =============== 15314.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15314.3 LDB: ============= START OF LOAD BALANCING ============== 15314.6 LDB: Largest compute 5796 load 0.025795 is 21.5% of average load 0.119739 LDB: Average compute 0.001349 is 1.1% of average load 0.119739 LDB: TIME 15314.6 LOAD: AVG 0.119739 MAX 0.168092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 15314.6 LOAD: AVG 0.119739 MAX 0.168092 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 15314.6 LOAD: AVG 0.119739 MAX 0.168092 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15314.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15314.6 PRESSURE: 5841000 37.1466 148.705 -240.619 148.705 33.351 100.608 -240.619 100.609 -65.7525 GPRESSURE: 5841000 52.1664 81.4524 -198.574 125.35 26.9416 55.1468 -316.365 151.357 25.3585 PRESSAVG: 5841000 15.5974 26.7252 -10.6082 26.7252 -39.7165 -38.7978 -10.6082 -38.7978 23.1732 GPRESSAVG: 5841000 15.7769 26.7731 -10.7461 26.5645 -39.5699 -39.4242 -10.4667 -38.7874 23.0753 TIMING: 5841000 CPU: 15312.9, 0.00284061/step Wall: 15312.9, 0.00284061/step, 3.28169 hours remaining, 209.871094 MB of memory in use. ENERGY: 5841000 611.0091 1824.8757 1832.9186 96.6225 -212410.0816 18002.2211 0.0000 0.0000 34649.2585 -155393.1761 299.9613 -190042.4346 -155297.0538 299.2319 1.5817 34.8222 562357.1705 -0.3153 -0.2392 PRESSURE: 5842000 -24.5239 -8.35182 -100.922 -8.35036 491.891 -133.578 -100.921 -133.579 69.9822 GPRESSURE: 5842000 47.3705 -112.996 -48.4606 18.6749 498.225 -179.443 -92.4036 -46.9346 92.3738 PRESSAVG: 5842000 8.95056 -17.8621 -2.12713 -17.8621 -12.0574 9.89897 -2.12715 9.89895 19.4646 GPRESSAVG: 5842000 8.92127 -17.9337 -2.09605 -17.8718 -12.0656 10.2794 -1.87538 9.93963 19.5585 TIMING: 5842000 CPU: 15315.5, 0.00257932/step Wall: 15315.5, 0.00257932/step, 2.97911 hours remaining, 209.871094 MB of memory in use. ENERGY: 5842000 609.6396 1870.2692 1829.3994 103.7500 -213136.4870 18604.5850 0.0000 0.0000 34660.4196 -155458.4243 300.0579 -190118.8439 -155362.3197 300.0894 179.1163 212.6563 562038.9698 5.4526 5.4714 PRESSURE: 5843000 -212.755 -41.8929 19.4872 -41.8931 -162.358 190.107 19.4865 190.107 -108.165 GPRESSURE: 5843000 -190.791 40.9305 42.7734 -26.2323 -126.039 187.143 70.1254 159.774 -61.621 PRESSAVG: 5843000 16.1704 14.7672 -3.52434 14.7672 -24.688 -2.16938 -3.52439 -2.16939 15.7363 GPRESSAVG: 5843000 16.0622 14.143 -3.06315 14.9101 -24.8875 -1.66897 -3.9101 -2.46227 15.9929 TIMING: 5843000 CPU: 15318, 0.0025705/step Wall: 15318, 0.0025705/step, 2.96822 hours remaining, 209.871094 MB of memory in use. ENERGY: 5843000 644.9448 1905.7284 1779.4335 115.1785 -212855.5786 18047.1331 0.0000 0.0000 34709.3135 -155653.8466 300.4812 -190363.1601 -155562.0550 299.7714 -161.0924 -126.1503 562561.2548 2.4062 2.3892 PRESSURE: 5844000 -132.225 -127.962 11.7524 -127.962 -6.14309 -111.783 11.7533 -111.782 5.37078 GPRESSURE: 5844000 -46.3068 -19.4347 -14.2067 -185.752 10.5695 -70.1166 74.1079 -191.314 15.8879 PRESSAVG: 5844000 2.87948 -24.3029 -24.0684 -24.3029 1.72014 -43.6989 -24.0684 -43.6989 2.05633 GPRESSAVG: 5844000 3.05357 -23.6255 -24.4503 -24.706 1.85594 -43.907 -23.9221 -43.4772 1.68347 TIMING: 5844000 CPU: 15320.6, 0.00256932/step Wall: 15320.6, 0.00256932/step, 2.96614 hours remaining, 209.871094 MB of memory in use. ENERGY: 5844000 642.5991 1905.7779 1830.0415 106.7872 -212568.4929 17981.9589 0.0000 0.0000 34510.4537 -155590.8744 298.7596 -190101.3282 -155502.2838 299.2535 -44.3323 -6.6165 563595.2297 2.2186 2.1977 LDB: ============= START OF LOAD BALANCING ============== 15324.6 LDB: ============== END OF LOAD BALANCING =============== 15324.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15324.6 LDB: ============= START OF LOAD BALANCING ============== 15324.9 LDB: Largest compute 5796 load 0.025139 is 21.0% of average load 0.119699 LDB: Average compute 0.001353 is 1.1% of average load 0.119699 LDB: TIME 15324.9 LOAD: AVG 0.119699 MAX 0.165963 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15324.9 LOAD: AVG 0.119699 MAX 0.165963 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.902 MB LDB: TIME 15324.9 LOAD: AVG 0.119699 MAX 0.165963 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.902 MB LDB: ============== END OF LOAD BALANCING =============== 15324.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15324.9 PRESSURE: 5845000 -158.064 72.3828 -36.8891 72.3833 -260.499 59.1644 -36.8891 59.1644 13.0741 GPRESSURE: 5845000 -52.5743 71.3316 -93.0865 44.5812 -262.654 39.9408 -38.2477 48.3787 12.6601 PRESSAVG: 5845000 1.8285 -13.5206 -5.37738 -13.5206 13.3938 4.07981 -5.37739 4.07978 4.04376 GPRESSAVG: 5845000 1.87353 -13.8324 -5.24345 -13.4507 13.3065 4.06256 -5.68314 4.47427 4.00449 TIMING: 5845000 CPU: 15323.2, 0.00259356/step Wall: 15323.2, 0.00259356/step, 2.9934 hours remaining, 208.648438 MB of memory in use. ENERGY: 5845000 643.4021 1874.0725 1828.2118 103.6626 -212784.9950 18084.2900 0.0000 0.0000 34543.0842 -155708.2718 299.0421 -190251.3560 -155611.2584 299.7836 -135.1631 -100.8562 563736.8466 6.4220 6.3948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5845000 WRITING COORDINATES TO RESTART FILE AT STEP 5845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5846000 5.5436 -168.568 -9.70833 -168.568 175.844 57.6777 -9.70865 57.6781 -160.762 GPRESSURE: 5846000 12.2029 -161.559 23.6125 -150.698 196.49 -29.8375 28.3854 163.319 -75.7427 PRESSAVG: 5846000 4.25853 8.31134 -20.2057 8.31135 -1.96943 -12.0798 -20.2057 -12.0799 -8.07237 GPRESSAVG: 5846000 4.12982 8.37896 -20.5295 8.51009 -2.34388 -11.9506 -20.0334 -12.3279 -7.7375 TIMING: 5846000 CPU: 15325.8, 0.00262238/step Wall: 15325.8, 0.00262238/step, 3.02594 hours remaining, 208.773438 MB of memory in use. ENERGY: 5846000 695.4268 1953.6884 1816.3186 111.0075 -213368.8937 18276.8253 0.0000 0.0000 34628.0454 -155887.5818 299.7776 -190515.6272 -155792.9613 299.0501 6.8752 44.3166 562831.9418 -1.9278 -1.9839 PRESSURE: 5847000 200.178 11.5918 178.733 11.5925 351.455 -109.125 178.732 -109.124 -139.93 GPRESSURE: 5847000 217.493 101.65 135.617 17.9076 375.817 -170.918 133.143 -99.2613 -90.6001 PRESSAVG: 5847000 51.1969 12.4712 -17.6276 12.4713 -21.4811 -9.08311 -17.6276 -9.08311 -13.6702 GPRESSAVG: 5847000 51.18 12.4188 -17.3332 12.7905 -21.3377 -9.03415 -17.3783 -8.87629 -14.1203 TIMING: 5847000 CPU: 15328.4, 0.00258173/step Wall: 15328.4, 0.00258173/step, 2.97831 hours remaining, 208.773438 MB of memory in use. ENERGY: 5847000 653.5191 1915.2040 1832.5813 107.9598 -213298.3215 18278.3323 0.0000 0.0000 34539.6394 -155971.0855 299.0123 -190510.7249 -155880.6107 298.7150 137.2344 167.5700 560932.5900 5.3485 5.2406 PRESSURE: 5848000 54.7798 69.6517 7.55524 69.6521 -76.2983 -50.6728 7.55555 -50.6718 175.331 GPRESSURE: 5848000 159.745 -7.0252 106.553 180.826 -43.5678 -43.3869 -51.4986 -25.0221 150.221 PRESSAVG: 5848000 -32.3042 -39.481 -26.6748 -39.481 43.4985 -29.9934 -26.6748 -29.9934 -26.936 GPRESSAVG: 5848000 -32.3538 -39.5429 -26.6812 -39.5852 43.3365 -30.1032 -26.8973 -29.7445 -26.6166 TIMING: 5848000 CPU: 15331, 0.00257544/step Wall: 15331, 0.00257544/step, 2.97034 hours remaining, 208.773438 MB of memory in use. ENERGY: 5848000 642.9915 1881.8131 1833.1277 97.2118 -213191.4145 18307.6040 0.0000 0.0000 34652.2682 -155776.3982 299.9873 -190428.6663 -155685.0924 298.7897 51.2708 88.7993 559916.3853 -5.2472 -5.2113 LDB: ============= START OF LOAD BALANCING ============== 15335 LDB: ============== END OF LOAD BALANCING =============== 15335 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15335 LDB: ============= START OF LOAD BALANCING ============== 15335.3 LDB: Largest compute 5796 load 0.023900 is 20.0% of average load 0.119739 LDB: Average compute 0.001357 is 1.1% of average load 0.119739 LDB: TIME 15335.3 LOAD: AVG 0.119739 MAX 0.167005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 15335.3 LOAD: AVG 0.119739 MAX 0.167005 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: TIME 15335.3 LOAD: AVG 0.119739 MAX 0.167005 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: ============== END OF LOAD BALANCING =============== 15335.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15335.3 PRESSURE: 5849000 58.7707 21.0684 -42.8516 21.0697 -77.3862 83.7303 -42.851 83.7296 15.7593 GPRESSURE: 5849000 112.787 -105.626 -81.1346 109.645 -61.3194 114.313 -73.1298 61.9575 33.4632 PRESSAVG: 5849000 12.2328 7.21518 8.48507 7.21517 -26.7565 -18.7682 8.48507 -18.7682 18.4501 GPRESSAVG: 5849000 12.2822 7.52977 8.47931 6.84175 -26.5851 -18.577 8.02973 -18.9985 18.1287 TIMING: 5849000 CPU: 15333.6, 0.00258675/step Wall: 15333.6, 0.00258675/step, 2.98266 hours remaining, 210.382812 MB of memory in use. ENERGY: 5849000 632.6382 1910.0163 1818.7249 100.7811 -212661.1673 18103.4163 0.0000 0.0000 34642.3201 -155453.2704 299.9012 -190095.5905 -155356.2897 299.8383 -0.9521 28.3104 563592.5972 1.3088 1.2753 PRESSURE: 5850000 -150.22 -105.702 -18.8582 -105.704 49.4567 150.668 -18.8569 150.668 -48.2652 GPRESSURE: 5850000 -177.983 -81.5446 43.6104 -86.9673 154.657 111.446 -114.15 122.165 -20.2152 PRESSAVG: 5850000 15.8332 -32.3501 28.8321 -32.3501 11.2898 2.63635 28.8321 2.63637 -2.40393 GPRESSAVG: 5850000 15.8868 -32.7594 28.7823 -31.5989 11.3601 2.60109 29.6037 2.56006 -2.56559 TIMING: 5850000 CPU: 15336.1, 0.00257438/step Wall: 15336.1, 0.00257438/step, 2.96769 hours remaining, 210.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5850000 627.2074 1911.4261 1845.4273 108.5976 -212775.8058 18115.7908 0.0000 0.0000 34603.6157 -155563.7408 299.5662 -190167.3565 -155463.2452 299.6108 -49.6762 -14.5140 563058.3839 8.2397 8.2271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5850000 WRITING COORDINATES TO RESTART FILE AT STEP 5850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5851000 -219.041 -48.8748 -86.5074 -48.8751 -111.772 52.5443 -86.5074 52.5436 -183.091 GPRESSURE: 5851000 -171.006 -75.4539 -97.3285 -28.8841 -95.7211 103.868 -17.4939 61.0033 -140.346 PRESSAVG: 5851000 24.468 -29.346 -5.14502 -29.346 -1.38035 10.7974 -5.14504 10.7975 -19.5239 GPRESSAVG: 5851000 24.4906 -29.2322 -5.13274 -29.7239 -1.82905 10.5714 -5.13065 10.5767 -19.0385 TIMING: 5851000 CPU: 15340.6, 0.00448533/step Wall: 15340.6, 0.00448533/step, 5.16934 hours remaining, 210.382812 MB of memory in use. ENERGY: 5851000 659.4308 1834.1045 1839.2247 111.4414 -212685.4021 18019.0590 0.0000 0.0000 34660.2083 -155561.9333 300.0561 -190222.1416 -155473.2332 299.4769 -171.3015 -135.6912 563693.3512 1.1879 1.2077 PRESSURE: 5852000 -171.34 -105.576 42.6641 -105.577 63.3669 -24.7517 42.6637 -24.7505 -80.8534 GPRESSURE: 5852000 -101.715 -135.04 75.7854 -120.424 74.2029 -56.2312 100.823 -20.4157 -65.0965 PRESSAVG: 5852000 -6.26816 -33.2855 -15.6876 -33.2855 -33.9815 2.19207 -15.6876 2.19205 28.3433 GPRESSAVG: 5852000 -6.45464 -32.731 -15.5506 -33.4596 -33.7704 2.12965 -15.5493 2.1437 28.0915 TIMING: 5852000 CPU: 15343.2, 0.00257956/step Wall: 15343.2, 0.00257956/step, 2.97223 hours remaining, 210.382812 MB of memory in use. ENERGY: 5852000 648.6841 1872.0565 1819.3840 101.3091 -212901.0623 18202.8165 0.0000 0.0000 34512.9247 -155743.8873 298.7810 -190256.8121 -155656.2095 299.1857 -62.9422 -30.8697 563372.7526 -3.9688 -4.0445 LDB: ============= START OF LOAD BALANCING ============== 15347.2 LDB: ============== END OF LOAD BALANCING =============== 15347.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15347.2 LDB: ============= START OF LOAD BALANCING ============== 15347.5 LDB: Largest compute 5785 load 0.025124 is 21.0% of average load 0.119790 LDB: Average compute 0.001352 is 1.1% of average load 0.119790 LDB: TIME 15347.5 LOAD: AVG 0.11979 MAX 0.166517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15347.5 LOAD: AVG 0.11979 MAX 0.166517 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: TIME 15347.5 LOAD: AVG 0.11979 MAX 0.166517 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15347.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15347.5 PRESSURE: 5853000 46.5826 -217.604 112.544 -217.605 -274.659 -180.849 112.543 -180.85 37.2476 GPRESSURE: 5853000 19.9919 -183.714 132.825 -147.917 -185.302 -141.048 79.6977 -189.174 70.8028 PRESSAVG: 5853000 3.84732 14.911 14.6152 14.9109 -4.73236 -28.7375 14.6152 -28.7374 24.479 GPRESSAVG: 5853000 3.90024 14.7223 14.5493 15.1902 -4.92704 -28.7825 14.2084 -28.6778 24.7887 TIMING: 5853000 CPU: 15345.8, 0.0025916/step Wall: 15345.8, 0.0025916/step, 2.98538 hours remaining, 208.589844 MB of memory in use. ENERGY: 5853000 608.5227 1847.9642 1840.2314 102.7460 -212613.1093 18126.3478 0.0000 0.0000 34817.1929 -155270.1044 301.4151 -190087.2972 -155178.2800 299.2523 -63.6095 -31.5025 564056.3401 7.8647 7.9206 PRESSURE: 5854000 -124.995 -218.752 146.466 -218.752 -188.041 56.7227 146.465 56.7226 -68.7183 GPRESSURE: 5854000 -56.5414 -226.061 81.5177 -171.944 -147.498 33.829 157.329 107.864 -74.9474 PRESSAVG: 5854000 -14.4452 -19.258 4.66897 -19.2579 14.6204 9.75647 4.66896 9.75646 -6.52873 GPRESSAVG: 5854000 -14.7702 -18.9203 4.65263 -19.5743 14.7387 10.3412 4.73409 9.42567 -6.45157 TIMING: 5854000 CPU: 15348.4, 0.00257362/step Wall: 15348.4, 0.00257362/step, 2.96395 hours remaining, 208.589844 MB of memory in use. ENERGY: 5854000 659.7787 1859.9892 1818.0799 106.5492 -212397.9964 17877.1866 0.0000 0.0000 34565.2746 -155511.1384 299.2342 -190076.4129 -155424.2996 300.0659 -127.2512 -92.9956 563575.7309 -2.1178 -2.1610 PRESSURE: 5855000 -45.3526 54.3668 45.0255 54.3655 -85.5272 11.3365 45.0254 11.3352 -1.85752 GPRESSURE: 5855000 -104.054 88.9763 12.058 30.2208 -31.5811 -49.3712 97.6587 -81.5665 101.107 PRESSAVG: 5855000 3.98288 10.1434 10.5029 10.1435 22.0587 15.6153 10.5029 15.6153 -11.2983 GPRESSAVG: 5855000 3.72326 9.86067 10.3463 10.1569 22.4429 15.4342 10.4598 15.9314 -10.9191 TIMING: 5855000 CPU: 15350.9, 0.00257832/step Wall: 15350.9, 0.00257832/step, 2.96865 hours remaining, 208.589844 MB of memory in use. ENERGY: 5855000 669.3101 1903.2726 1835.6501 99.9688 -212993.8914 18105.6528 0.0000 0.0000 35022.8243 -155357.2127 303.1953 -190380.0370 -155260.6034 299.2609 -44.2458 -11.5095 562489.4001 4.9144 5.0823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5855000 WRITING COORDINATES TO RESTART FILE AT STEP 5855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5856000 46.4532 31.1662 140.391 31.1656 2.66413 -67.2604 140.391 -67.2598 -28.0005 GPRESSURE: 5856000 79.3381 102.956 125.892 76.133 72.3524 -115.894 159.522 -44.9955 -28.8205 PRESSAVG: 5856000 2.68655 -15.5528 15.7632 -15.5528 -8.12713 -2.95402 15.7632 -2.95398 -5.37502 GPRESSAVG: 5856000 3.09573 -15.7408 15.5627 -15.4383 -7.9991 -3.12506 15.5318 -2.96432 -5.69327 TIMING: 5856000 CPU: 15353.6, 0.00267236/step Wall: 15353.6, 0.00267236/step, 3.07619 hours remaining, 208.589844 MB of memory in use. ENERGY: 5856000 665.0361 1902.4312 1817.4247 116.7422 -212991.2338 18235.4460 0.0000 0.0000 34675.4019 -155578.7516 300.1876 -190254.1536 -155483.5497 300.2102 7.0389 40.9567 562328.4075 -3.6052 -3.5322 LDB: ============= START OF LOAD BALANCING ============== 15357.6 LDB: ============== END OF LOAD BALANCING =============== 15357.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15357.6 LDB: ============= START OF LOAD BALANCING ============== 15357.9 LDB: Largest compute 5796 load 0.025228 is 21.1% of average load 0.119738 LDB: Average compute 0.001360 is 1.1% of average load 0.119738 LDB: TIME 15357.9 LOAD: AVG 0.119738 MAX 0.166759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15357.9 LOAD: AVG 0.119738 MAX 0.166759 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 15357.9 LOAD: AVG 0.119738 MAX 0.166759 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 15357.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15357.9 PRESSURE: 5857000 7.52023 -86.1996 -106.593 -86.1994 -436.565 59.2615 -106.593 59.2624 -98.2363 GPRESSURE: 5857000 58.7601 -104.222 -174.219 -114.615 -424.914 112.524 -40.7477 88.6623 -66.9733 PRESSAVG: 5857000 -4.25047 18.4617 -14.0724 18.4616 -4.26265 -17.5479 -14.0724 -17.5479 -13.2307 GPRESSAVG: 5857000 -4.24515 18.7955 -14.1289 18.5096 -4.31453 -17.701 -13.9043 -17.5015 -13.0511 TIMING: 5857000 CPU: 15356.2, 0.00258814/step Wall: 15356.2, 0.00258814/step, 2.97851 hours remaining, 209.359375 MB of memory in use. ENERGY: 5857000 643.8317 1884.4789 1817.9893 103.4431 -212590.1383 18029.5558 0.0000 0.0000 34701.5814 -155409.2581 300.4143 -190110.8395 -155315.6010 300.1283 -175.7605 -144.3756 561346.8413 -7.2480 -7.2036 PRESSURE: 5858000 383.256 -127.855 6.55505 -127.856 -73.8432 75.4703 6.55512 75.4693 70.5298 GPRESSURE: 5858000 389.808 -104.693 -42.4083 -111.271 -42.781 14.8362 111.625 116.555 125.317 PRESSAVG: 5858000 -12.1212 13.3018 9.23247 13.3017 8.54248 -18.9191 9.2325 -18.919 9.83011 GPRESSAVG: 5858000 -12.2718 12.8125 9.21639 13.7476 8.49523 -18.5327 9.59246 -19.1345 9.84789 TIMING: 5858000 CPU: 15358.8, 0.00257519/step Wall: 15358.8, 0.00257519/step, 2.9629 hours remaining, 209.359375 MB of memory in use. ENERGY: 5858000 615.9247 1887.6532 1828.7268 116.0112 -213358.2914 18295.8530 0.0000 0.0000 34587.2180 -156026.9044 299.4242 -190614.1225 -155941.5835 299.4459 126.6474 157.4480 560694.8925 2.0838 2.0238 PRESSURE: 5859000 54.7575 -201.09 271.785 -201.09 73.1959 -29.1169 271.786 -29.1165 3.67594 GPRESSURE: 5859000 84.6146 -174.769 230.758 -133.556 128.703 19.6678 261.62 78.7394 21.4805 PRESSAVG: 5859000 3.08303 -10.9985 0.223064 -10.9985 -10.5669 17.1111 0.223068 17.1111 15.0937 GPRESSAVG: 5859000 3.11655 -10.9901 0.266248 -10.9917 -10.5951 16.8543 0.155397 17.3105 15.1151 TIMING: 5859000 CPU: 15361.3, 0.00256725/step Wall: 15361.3, 0.00256725/step, 2.95305 hours remaining, 209.359375 MB of memory in use. ENERGY: 5859000 651.0727 1862.7451 1817.1995 100.8563 -213172.7951 18278.3158 0.0000 0.0000 34490.0611 -155972.5447 298.5831 -190462.6057 -155870.6134 298.2750 43.8765 78.2662 561201.4024 2.5366 2.5455 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5860000 WRITING COORDINATES TO RESTART FILE AT STEP 5860000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5860000 -52.1708 -68.966 -93.1201 -68.9663 59.3287 56.8947 -93.1196 56.8936 -113.238 GPRESSURE: 5860000 15.8327 6.17919 -33.4383 -53.2044 45.7682 92.3501 -59.0975 17.6245 -69.1077 PRESSAVG: 5860000 -4.51618 14.0097 10.6129 14.0097 25.8833 -3.25516 10.6129 -3.25518 -29.8732 GPRESSAVG: 5860000 -4.36227 14.4554 10.4595 13.65 25.8869 -2.8798 10.3647 -3.70179 -30.1779 TIMING: 5860000 CPU: 15364, 0.00261014/step Wall: 15364, 0.00261014/step, 3.00166 hours remaining, 209.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5860000 654.6253 1908.0430 1821.8622 114.6954 -213236.5549 18416.2769 0.0000 0.0000 34381.0323 -155940.0199 297.6392 -190321.0522 -155849.1079 298.3325 -35.3600 -2.5023 562078.6122 -2.8354 -2.8844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5860000 WRITING VELOCITIES TO RESTART FILE AT STEP 5860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15368 LDB: ============== END OF LOAD BALANCING =============== 15368 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15368 LDB: ============= START OF LOAD BALANCING ============== 15368.2 LDB: Largest compute 5786 load 0.024142 is 20.2% of average load 0.119782 LDB: Average compute 0.001361 is 1.1% of average load 0.119782 LDB: TIME 15368.3 LOAD: AVG 0.119782 MAX 0.163733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.738 MB LDB: TIME 15368.3 LOAD: AVG 0.119782 MAX 0.163733 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: TIME 15368.3 LOAD: AVG 0.119782 MAX 0.163733 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: ============== END OF LOAD BALANCING =============== 15368.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15368.3 PRESSURE: 5861000 -117.398 18.6902 -124.512 18.6893 -50.4976 40.6945 -124.512 40.6941 -119.454 GPRESSURE: 5861000 -6.21833 35.8242 -74.9989 -3.04419 -88.3848 56.8947 -131.131 69.0503 -95.0072 PRESSAVG: 5861000 -16.7443 16.4565 -2.90772 16.4565 8.32456 8.60397 -2.90775 8.60398 12.6098 GPRESSAVG: 5861000 -16.7947 16.0396 -2.69106 16.4802 8.09371 8.33634 -2.93348 8.65834 12.9114 TIMING: 5861000 CPU: 15366.6, 0.00259356/step Wall: 15366.6, 0.00259356/step, 2.98188 hours remaining, 209.160156 MB of memory in use. ENERGY: 5861000 619.3751 1819.7818 1864.6963 107.3805 -213133.5975 18160.7146 0.0000 0.0000 34370.5153 -156191.1339 297.5482 -190561.6492 -156092.9000 298.3718 -95.7833 -63.2034 561847.1979 1.3967 1.4035 PRESSURE: 5862000 -153.942 27.5533 -90.6176 27.5527 45.0033 -21.9442 -90.6172 -21.9447 -38.1711 GPRESSURE: 5862000 -92.6044 -7.20679 -171.434 26.0502 83.9647 -23.6544 -37.1748 -9.69113 -29.6001 PRESSAVG: 5862000 30.9416 -0.126921 -22.6739 -0.126949 -13.1118 -0.618059 -22.6739 -0.618075 -31.2632 GPRESSAVG: 5862000 30.9393 0.128109 -22.7464 -0.585039 -12.9135 -0.27317 -22.7354 -0.657294 -31.4794 TIMING: 5862000 CPU: 15369.1, 0.00256292/step Wall: 15369.1, 0.00256292/step, 2.94594 hours remaining, 209.363281 MB of memory in use. ENERGY: 5862000 667.3145 1837.6251 1836.8154 124.7337 -213311.8742 18241.5380 0.0000 0.0000 34310.1349 -156293.7126 297.0255 -190603.8475 -156196.8476 297.4946 -49.0367 -12.7466 562583.2038 -4.4778 -4.4845 PRESSURE: 5863000 278.434 -21.4702 202.541 -21.4696 133.625 -166.312 202.541 -166.313 92.7564 GPRESSURE: 5863000 302.094 62.2802 231.377 -105.084 154.692 -69.3196 176.575 -179.814 144.824 PRESSAVG: 5863000 13.8047 8.02126 6.05135 8.02127 -26.4194 -23.9344 6.05131 -23.9344 14.6944 GPRESSAVG: 5863000 13.9273 8.26042 5.74506 8.3066 -26.6332 -24.4848 5.83812 -23.6439 14.9387 TIMING: 5863000 CPU: 15371.7, 0.00256975/step Wall: 15371.7, 0.00256975/step, 2.95307 hours remaining, 209.363281 MB of memory in use. ENERGY: 5863000 584.6108 1862.1913 1835.2898 119.5451 -213598.9678 18444.8732 0.0000 0.0000 34404.9112 -156347.5465 297.8460 -190752.4577 -156255.0985 297.5437 168.2718 200.5366 561148.6511 0.6932 0.7443 PRESSURE: 5864000 39.505 -0.760769 66.7027 -0.761652 -156.116 -18.1937 66.7026 -18.1934 -293.568 GPRESSURE: 5864000 95.6904 -26.5216 132.084 13.6275 -135.399 -32.8576 -2.00853 28.2345 -273.438 PRESSAVG: 5864000 3.49505 -44.2977 0.840006 -44.2977 -1.31569 -23.6603 0.840001 -23.6603 11.1885 GPRESSAVG: 5864000 3.33447 -44.5532 0.913451 -44.1019 -1.37323 -23.4451 0.682481 -23.9041 11.4105 TIMING: 5864000 CPU: 15374.2, 0.0025634/step Wall: 15374.2, 0.0025634/step, 2.94506 hours remaining, 209.507812 MB of memory in use. ENERGY: 5864000 611.3710 1890.8702 1798.3288 101.9744 -212888.7264 17987.8918 0.0000 0.0000 34486.6479 -156011.6423 298.5536 -190498.2901 -155922.5413 297.9192 -136.7264 -104.3825 562446.2258 4.4560 4.4572 LDB: ============= START OF LOAD BALANCING ============== 15378.3 LDB: ============== END OF LOAD BALANCING =============== 15378.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15378.3 LDB: ============= START OF LOAD BALANCING ============== 15378.5 LDB: Largest compute 5796 load 0.024078 is 20.1% of average load 0.119778 LDB: Average compute 0.001362 is 1.1% of average load 0.119778 LDB: TIME 15378.5 LOAD: AVG 0.119778 MAX 0.165411 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 15378.5 LOAD: AVG 0.119778 MAX 0.165411 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.82 MB LDB: TIME 15378.5 LOAD: AVG 0.119778 MAX 0.165411 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.82 MB LDB: ============== END OF LOAD BALANCING =============== 15378.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15378.5 PRESSURE: 5865000 -278.735 26.4992 -85.7631 26.4998 -178.593 55.7803 -85.7649 55.7788 -225.981 GPRESSURE: 5865000 -250.673 7.7305 -25.4251 -22.9062 -178.918 22.2953 -73.5432 76.1213 -149.661 PRESSAVG: 5865000 -2.30533 -1.47103 20.896 -1.47107 17.5376 -0.166558 20.896 -0.16658 -6.40133 GPRESSAVG: 5865000 -2.21541 -1.37083 20.6878 -1.49193 17.8143 -0.266235 21.0984 -0.263649 -6.68448 TIMING: 5865000 CPU: 15376.8, 0.00257742/step Wall: 15376.8, 0.00257742/step, 2.96045 hours remaining, 209.101562 MB of memory in use. ENERGY: 5865000 625.3057 1858.8080 1835.7662 96.8049 -213041.4451 17991.0431 0.0000 0.0000 34444.4766 -156189.2406 298.1885 -190633.7172 -156093.7927 297.8495 -227.7694 -193.0839 563299.3403 2.9436 2.9715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5865000 WRITING COORDINATES TO RESTART FILE AT STEP 5865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5866000 95.1857 9.84463 125.662 9.84414 146.745 -147.472 125.663 -147.471 128.939 GPRESSURE: 5866000 166.544 -8.89616 177.341 -14.1986 168.075 -101.128 63.4084 -160.656 134.091 PRESSAVG: 5866000 21.2701 -20.6497 2.38138 -20.6496 12.7823 -8.27796 2.38143 -8.278 -24.026 GPRESSAVG: 5866000 21.0814 -20.8561 2.41909 -20.3625 12.7716 -7.74375 2.48926 -8.66039 -23.9003 TIMING: 5866000 CPU: 15379.5, 0.00262928/step Wall: 15379.5, 0.00262928/step, 3.01929 hours remaining, 209.101562 MB of memory in use. ENERGY: 5866000 623.1198 1867.4896 1821.2535 100.6168 -213097.9876 18354.1410 0.0000 0.0000 34714.8493 -155616.5175 300.5291 -190331.3668 -155521.6655 298.4180 123.6233 156.2364 561376.2273 3.3421 3.3176 PRESSURE: 5867000 156.998 -76.6386 -44.3619 -76.6383 -77.648 72.1342 -44.3613 72.1347 -156.379 GPRESSURE: 5867000 143.424 -59.502 67.4355 -61.9674 -28.4468 -11.2719 -35.2623 95.4933 -101.648 PRESSAVG: 5867000 5.73919 -19.5659 15.5436 -19.5659 21.2449 18.4232 15.5436 18.4232 -16.3541 GPRESSAVG: 5867000 5.80579 -19.5866 15.8049 -19.9444 21.1696 18.18 15.5959 18.6658 -16.1179 TIMING: 5867000 CPU: 15382, 0.00257055/step Wall: 15382, 0.00257055/step, 2.95113 hours remaining, 209.101562 MB of memory in use. ENERGY: 5867000 635.3582 1833.9591 1817.4799 129.2944 -213257.5990 18196.5400 0.0000 0.0000 34639.5131 -156005.4543 299.8769 -190644.9674 -155905.0538 299.2226 -25.6762 4.4432 561167.9348 3.5433 3.6192 PRESSURE: 5868000 77.7365 -57.3536 -68.7844 -57.3535 84.0829 87.2364 -68.7858 87.237 213.67 GPRESSURE: 5868000 135.898 -108.23 -73.1926 25.9599 115.974 139.448 -17.9371 130.514 240.163 PRESSAVG: 5868000 14.324 21.1773 17.1388 21.1773 8.35764 -13.0768 17.1388 -13.0768 2.34626 GPRESSAVG: 5868000 14.3442 21.3471 17.0741 21.388 8.6741 -13.1508 17.0277 -12.8451 2.42493 TIMING: 5868000 CPU: 15384.6, 0.00257293/step Wall: 15384.6, 0.00257293/step, 2.95316 hours remaining, 209.101562 MB of memory in use. ENERGY: 5868000 638.3008 1854.7872 1814.9411 109.1843 -213185.1156 18422.3574 0.0000 0.0000 34493.1633 -155852.3815 298.6100 -190345.5449 -155763.2274 298.7043 125.1633 164.0117 562441.4336 8.3426 8.4811 LDB: ============= START OF LOAD BALANCING ============== 15388.6 LDB: ============== END OF LOAD BALANCING =============== 15388.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15388.6 LDB: ============= START OF LOAD BALANCING ============== 15388.9 LDB: Largest compute 5786 load 0.023606 is 19.7% of average load 0.119718 LDB: Average compute 0.001355 is 1.1% of average load 0.119718 LDB: TIME 15388.9 LOAD: AVG 0.119718 MAX 0.166697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 15388.9 LOAD: AVG 0.119718 MAX 0.166697 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 15388.9 LOAD: AVG 0.119718 MAX 0.166697 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 15388.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15388.9 PRESSURE: 5869000 -168.166 -36.2879 24.5996 -36.2876 -220.078 -120.543 24.5987 -120.544 -253.795 GPRESSURE: 5869000 -151.598 -14.3617 -76.6701 -106.173 -177.059 -64.12 60.5724 -62.0573 -219.816 PRESSAVG: 5869000 -8.72406 -20.6381 12.5712 -20.6381 5.66926 -20.1735 12.5712 -20.1736 5.01752 GPRESSAVG: 5869000 -8.79534 -20.4789 12.5218 -20.5633 5.62185 -20.4651 12.4836 -19.579 5.15087 TIMING: 5869000 CPU: 15387.2, 0.00258662/step Wall: 15387.2, 0.00258662/step, 2.96815 hours remaining, 209.101562 MB of memory in use. ENERGY: 5869000 656.2548 1933.6334 1835.8244 109.2519 -212957.3469 17998.8520 0.0000 0.0000 34617.5490 -155805.9815 299.6868 -190423.5305 -155712.9066 298.6734 -214.0128 -182.8243 561503.3801 0.6542 0.6591 PRESSURE: 5870000 105.143 52.0705 177.309 52.0707 28.4912 17.8858 177.311 17.8854 269.437 GPRESSURE: 5870000 106.04 28.633 209.31 76.6252 86.5377 -5.63259 99.6804 28.485 311.449 PRESSAVG: 5870000 28.4816 -38.8417 9.95081 -38.8417 -48.5651 -16.7027 9.9508 -16.7027 43.1405 GPRESSAVG: 5870000 28.4924 -38.9451 9.56335 -39.04 -48.28 -16.5549 10.5256 -16.825 42.909 TIMING: 5870000 CPU: 15389.8, 0.00256862/step Wall: 15389.8, 0.00256862/step, 2.94677 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5870000 640.1093 1889.7777 1819.9194 102.7437 -213523.1316 18496.1034 0.0000 0.0000 34272.1323 -156302.3458 296.6965 -190574.4782 -156210.0968 298.4591 134.3571 168.0091 561169.9136 7.6856 7.7072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5870000 WRITING COORDINATES TO RESTART FILE AT STEP 5870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5871000 -105.534 -102.415 96.1515 -102.415 64.1802 87.2947 96.1504 87.293 47.8782 GPRESSURE: 5871000 -70.5168 -130.145 109.617 -56.1509 70.1734 149.653 144.658 206.73 103.859 PRESSAVG: 5871000 29.147 -4.7858 16.3305 -4.78578 -36.516 -15.1967 16.3305 -15.1967 6.60065 GPRESSAVG: 5871000 29.3065 -5.31983 16.6942 -4.20593 -36.9113 -15.0573 16.153 -15.0616 6.61332 TIMING: 5871000 CPU: 15392.4, 0.00264351/step Wall: 15392.4, 0.00264351/step, 3.03196 hours remaining, 209.101562 MB of memory in use. ENERGY: 5871000 638.6562 1966.9933 1780.9877 116.5649 -213339.9668 18135.4142 0.0000 0.0000 34414.2735 -156287.0771 297.9270 -190701.3506 -156188.6332 297.5743 2.1748 34.5052 561095.7715 -0.2561 -0.3305 PRESSURE: 5872000 -21.5034 109.409 34.0444 109.41 -73.5517 67.5338 34.0442 67.5341 -114.703 GPRESSURE: 5872000 -14.8683 167.245 -69.6953 61.5428 -36.067 79.3087 175.653 16.6556 -55.0052 PRESSAVG: 5872000 -28.0592 -9.23862 -23.0709 -9.23858 17.352 -19.6361 -23.0709 -19.6361 6.2253 GPRESSAVG: 5872000 -28.0828 -8.6979 -22.7504 -9.62342 17.5517 -19.8481 -23.1461 -20.0199 5.80667 TIMING: 5872000 CPU: 15395, 0.00256237/step Wall: 15395, 0.00256237/step, 2.93819 hours remaining, 209.101562 MB of memory in use. ENERGY: 5872000 654.8163 1866.1528 1802.9250 109.8274 -212921.5892 17972.3743 0.0000 0.0000 34576.2719 -155939.2215 299.3294 -190515.4934 -155853.6586 298.0328 -69.9192 -35.3135 562114.0279 -1.4939 -1.5748 LDB: ============= START OF LOAD BALANCING ============== 15399 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15399 LDB: =============== DONE WITH MIGRATION ================ 15399 LDB: ============= START OF LOAD BALANCING ============== 15399.2 LDB: Largest compute 5796 load 0.024086 is 20.1% of average load 0.119846 LDB: Average compute 0.001357 is 1.1% of average load 0.119846 LDB: TIME 15399.2 LOAD: AVG 0.119846 MAX 0.164502 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 15399.2 LOAD: AVG 0.119846 MAX 0.164502 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 15399.2 LOAD: AVG 0.119846 MAX 0.164502 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 15399.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15399.2 PRESSURE: 5873000 37.588 -92.0718 -118.978 -92.0726 -3.69754 -13.3591 -118.977 -13.3596 -178.435 GPRESSURE: 5873000 25.9084 -61.7344 -59.2717 -122.837 57.4246 62.979 -42.0289 -31.4629 -132.271 PRESSAVG: 5873000 10.1565 19.6793 -10.9245 19.6793 29.1842 15.9689 -10.9245 15.9689 -23.6939 GPRESSAVG: 5873000 10.0644 19.5635 -11.2846 19.691 28.7266 16.044 -10.8438 15.8784 -23.3975 TIMING: 5873000 CPU: 15397.5, 0.00257645/step Wall: 15397.5, 0.00257645/step, 2.95361 hours remaining, 209.929688 MB of memory in use. ENERGY: 5873000 633.9202 1876.2391 1807.7546 117.9748 -212554.1573 17943.2444 0.0000 0.0000 34433.1217 -155741.9024 298.0902 -190175.0241 -155643.2462 298.8804 -48.1816 -16.3128 559973.5622 5.2156 5.1312 PRESSURE: 5874000 64.9557 -24.7466 161.899 -24.747 -11.5819 -31.9321 161.899 -31.932 129.027 GPRESSURE: 5874000 120.206 -51.8661 116.864 -68.4391 32.0604 -77.7542 196.531 -29.0197 141.8 PRESSAVG: 5874000 4.93989 11.027 14.5477 11.027 -9.33824 -17.2549 14.5477 -17.2549 -4.96906 GPRESSAVG: 5874000 4.93192 10.9059 14.5715 10.7525 -9.43985 -17.1708 15.1033 -17.5713 -4.83564 TIMING: 5874000 CPU: 15400.1, 0.00256861/step Wall: 15400.1, 0.00256861/step, 2.94392 hours remaining, 210.132812 MB of memory in use. ENERGY: 5874000 640.7900 1855.8390 1820.9712 111.5408 -213367.7784 18302.5915 0.0000 0.0000 34647.4695 -155988.5764 299.9458 -190636.0459 -155888.0588 298.9445 60.8004 98.0221 561919.8115 -3.1225 -3.1145 PRESSURE: 5875000 6.60575 20.7919 4.94953 20.7914 50.1869 48.0474 4.94979 48.0486 -172.497 GPRESSURE: 5875000 14.7728 22.8995 52.0293 28.5119 104.633 75.6562 -26.3835 44.5092 -130.473 PRESSAVG: 5875000 -15.4986 -10.7086 31.04 -10.7086 17.339 -34.7437 31.0401 -34.7437 0.846304 GPRESSAVG: 5875000 -15.6363 -10.7253 31.3406 -10.4297 17.5838 -34.9932 30.325 -34.037 0.672614 TIMING: 5875000 CPU: 15402.7, 0.00257051/step Wall: 15402.7, 0.00257051/step, 2.94538 hours remaining, 210.132812 MB of memory in use. ENERGY: 5875000 630.6686 1894.7538 1787.4295 108.0556 -213426.2936 18474.8118 0.0000 0.0000 34424.3923 -156106.1819 298.0146 -190530.5742 -156011.5951 298.1475 -38.5680 -3.6891 565177.4176 0.8956 0.8733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5875000 WRITING COORDINATES TO RESTART FILE AT STEP 5875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5876000 28.9128 30.228 82.9255 30.2281 -177.388 12.1691 82.9264 12.1691 182.698 GPRESSURE: 5876000 32.3025 79.5837 -27.2342 14.2409 -103.703 1.50727 57.772 10.2599 199.383 PRESSAVG: 5876000 4.23937 -1.38499 43.5935 -1.38501 1.66713 9.32229 43.5934 9.32232 -3.19331 GPRESSAVG: 5876000 4.32117 -1.82137 43.3569 -1.05763 1.78108 9.72972 43.3394 9.45478 -3.10806 TIMING: 5876000 CPU: 15405.3, 0.00260484/step Wall: 15405.3, 0.00260484/step, 2.98399 hours remaining, 210.257812 MB of memory in use. ENERGY: 5876000 607.8223 1903.9643 1809.6336 100.1780 -213442.1426 18363.3447 0.0000 0.0000 34424.0446 -156233.1551 298.0116 -190657.1998 -156139.8016 298.3712 11.4077 42.6608 563697.4956 0.9044 0.9981 LDB: ============= START OF LOAD BALANCING ============== 15409.3 LDB: ============== END OF LOAD BALANCING =============== 15409.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15409.3 LDB: ============= START OF LOAD BALANCING ============== 15409.6 LDB: Largest compute 5785 load 0.024288 is 20.3% of average load 0.119751 LDB: Average compute 0.001355 is 1.1% of average load 0.119751 LDB: TIME 15409.6 LOAD: AVG 0.119751 MAX 0.168519 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.934 MB LDB: TIME 15409.6 LOAD: AVG 0.119751 MAX 0.168519 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: TIME 15409.6 LOAD: AVG 0.119751 MAX 0.168519 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: ============== END OF LOAD BALANCING =============== 15409.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15409.6 PRESSURE: 5877000 -23.6215 -123.083 137.436 -123.083 83.5393 -22.9244 137.438 -22.9243 -21.6958 GPRESSURE: 5877000 -48.5487 -68.7549 181.356 -115.116 179.148 8.5963 130.93 -79.5446 -2.97241 PRESSAVG: 5877000 -13.2832 -2.72112 3.09913 -2.72112 -18.0292 7.24979 3.09914 7.24978 22.2924 GPRESSAVG: 5877000 -13.2929 -2.39537 2.86145 -2.59624 -17.8514 6.76013 3.33575 7.55074 22.2628 TIMING: 5877000 CPU: 15407.9, 0.00259151/step Wall: 15407.9, 0.00259151/step, 2.968 hours remaining, 209.101562 MB of memory in use. ENERGY: 5877000 612.4913 1892.4602 1835.7977 95.6819 -213177.1115 18162.3246 0.0000 0.0000 34455.2311 -156123.1247 298.2816 -190578.3559 -156017.2944 297.5307 12.7407 42.5424 562334.9630 -3.0067 -2.9605 PRESSURE: 5878000 -82.5389 173.088 -56.4063 173.089 -151.06 39.0865 -56.4067 39.086 -159.753 GPRESSURE: 5878000 -51.6994 257.745 -56.9404 98.0603 -122.998 71.4427 28.4182 -22.3306 -117.314 PRESSAVG: 5878000 -30.7168 -16.0422 18.9841 -16.0422 35.3491 2.70784 18.9841 2.70785 -8.76411 GPRESSAVG: 5878000 -30.8506 -16.0742 19.2613 -16.0201 35.2591 2.61719 19.1401 2.62342 -8.60393 TIMING: 5878000 CPU: 15410.5, 0.0025804/step Wall: 15410.5, 0.0025804/step, 2.95455 hours remaining, 209.101562 MB of memory in use. ENERGY: 5878000 629.0331 1874.7629 1869.3673 105.5430 -212987.6409 18031.3540 0.0000 0.0000 34556.8295 -155920.7512 299.1611 -190477.5807 -155825.8427 298.2493 -131.1173 -97.3373 561898.4734 -1.3773 -1.3985 PRESSURE: 5879000 193.549 -97.517 -2.76453 -97.517 -84.6437 -49.6648 -2.76455 -49.6643 -142.048 GPRESSURE: 5879000 193.546 -94.7826 13.5737 5.95019 -49.8042 -115.05 -65.9264 15.0894 -78.0991 PRESSAVG: 5879000 30.0004 -8.39571 -12.2967 -8.3957 -29.6862 4.00314 -12.2966 4.00309 1.05996 GPRESSAVG: 5879000 29.9523 -7.99007 -12.9122 -8.78563 -29.6455 4.11968 -12.0136 3.98385 0.888154 TIMING: 5879000 CPU: 15413, 0.00258002/step Wall: 15413, 0.00258002/step, 2.95341 hours remaining, 209.101562 MB of memory in use. ENERGY: 5879000 685.6415 1842.9482 1836.6832 117.3393 -213241.5024 18325.5218 0.0000 0.0000 34650.2453 -155783.1230 299.9698 -190433.3683 -155682.4556 299.2017 -11.0478 21.8810 563509.7508 0.4581 0.3983 PRESSURE: 5880000 -438.665 -15.7098 82.8117 -15.7091 -300.916 198.734 82.8116 198.733 -182.628 GPRESSURE: 5880000 -354.421 38.0981 71.8694 -67.9155 -317.295 202.605 106.076 226.035 -158.268 PRESSAVG: 5880000 10.0837 -26.7377 3.09721 -26.7378 -36.6197 4.21161 3.09718 4.21165 28.8056 GPRESSAVG: 5880000 10.2202 -26.6225 3.66602 -26.8548 -36.9828 4.42857 3.01239 4.06238 28.7822 TIMING: 5880000 CPU: 15415.6, 0.00258495/step Wall: 15415.6, 0.00258495/step, 2.95833 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5880000 649.3102 1881.7399 1855.1416 108.3309 -212359.3394 17781.5169 0.0000 0.0000 34664.3863 -155418.9137 300.0923 -190083.3000 -155326.6413 299.4874 -307.4028 -276.6616 565279.7196 0.7565 0.6732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5880000 WRITING COORDINATES TO RESTART FILE AT STEP 5880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15419.7 LDB: ============== END OF LOAD BALANCING =============== 15419.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15419.7 LDB: ============= START OF LOAD BALANCING ============== 15419.9 LDB: Largest compute 5796 load 0.025050 is 20.9% of average load 0.119806 LDB: Average compute 0.001356 is 1.1% of average load 0.119806 LDB: TIME 15419.9 LOAD: AVG 0.119806 MAX 0.168565 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15419.9 LOAD: AVG 0.119806 MAX 0.168565 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 15419.9 LOAD: AVG 0.119806 MAX 0.168565 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15419.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15419.9 PRESSURE: 5881000 137.274 -105.026 -74.9007 -105.026 166.011 -36.8565 -74.9001 -36.8561 194.075 GPRESSURE: 5881000 180.675 -106.603 20.1039 -132.412 204.574 -102.085 -76.2059 -4.63782 206.236 PRESSAVG: 5881000 -0.744956 -27.2354 9.00999 -27.2353 -0.309712 -3.63715 9.01001 -3.63715 -18.677 GPRESSAVG: 5881000 -0.993045 -27.5787 9.06473 -27.1535 -0.32228 -4.14531 9.40661 -3.2527 -18.6787 TIMING: 5881000 CPU: 15418.2, 0.0026173/step Wall: 15418.2, 0.0026173/step, 2.99463 hours remaining, 208.078125 MB of memory in use. ENERGY: 5881000 605.2569 1938.2015 1825.6973 116.1189 -213470.1427 18524.8521 0.0000 0.0000 34637.1210 -155822.8950 299.8562 -190460.0160 -155729.1918 299.3441 165.7864 197.1617 562346.7236 -6.5772 -6.6647 PRESSURE: 5882000 -125.088 -103.143 91.7476 -103.143 9.97261 -104.172 91.7475 -104.171 -18.0461 GPRESSURE: 5882000 -54.1183 -192.369 122.977 -0.631089 39.2957 -56.4571 70.3865 -142.923 -28.2876 PRESSAVG: 5882000 -8.64626 -8.93681 12.0278 -8.93677 -26.6132 1.238 12.0278 1.23803 27.6994 GPRESSAVG: 5882000 -8.72952 -8.89101 11.7765 -8.60945 -26.7238 1.49439 11.9753 1.40678 27.6968 TIMING: 5882000 CPU: 15420.8, 0.00257981/step Wall: 15420.8, 0.00257981/step, 2.95102 hours remaining, 208.078125 MB of memory in use. ENERGY: 5882000 643.5418 1861.5897 1843.6843 95.9817 -213103.3338 18345.0442 0.0000 0.0000 34445.1796 -155868.3124 298.1946 -190313.4920 -155773.8530 298.8580 -44.3871 -14.3701 564284.7247 -2.5200 -2.5855 PRESSURE: 5883000 -10.854 27.9146 -227.038 27.9137 21.8049 -43.3025 -227.038 -43.3025 -182.062 GPRESSURE: 5883000 67.3953 77.8863 -275.886 -15.384 -21.2426 -77.7437 -133.173 -27.069 -127.541 PRESSAVG: 5883000 -0.232465 -1.51185 4.07999 -1.51185 -0.496483 -9.81147 4.07998 -9.81147 11.4004 GPRESSAVG: 5883000 -0.0952846 -1.67981 4.14166 -1.51384 -0.119628 -9.56922 3.92868 -10.3915 11.2732 TIMING: 5883000 CPU: 15423.4, 0.00258322/step Wall: 15423.4, 0.00258322/step, 2.9542 hours remaining, 208.078125 MB of memory in use. ENERGY: 5883000 678.7306 1906.5091 1848.6376 119.6404 -212660.8417 17869.6111 0.0000 0.0000 34541.2042 -155696.5087 299.0259 -190237.7129 -155607.1382 298.8643 -57.0371 -27.1294 561327.5771 3.5572 3.6861 PRESSURE: 5884000 240.603 10.163 68.3709 10.1632 -361.027 34.4862 68.3714 34.4855 -49.8192 GPRESSURE: 5884000 265.91 -90.0463 62.1502 9.06258 -328.932 40.331 10.1936 22.2747 -8.33243 PRESSAVG: 5884000 -26.5008 5.89291 -14.6178 5.89295 7.19677 -37.3335 -14.6177 -37.3336 28.7702 GPRESSAVG: 5884000 -26.5736 5.91681 -14.5468 6.14365 7.1539 -37.4689 -15.2553 -37.3776 28.7051 TIMING: 5884000 CPU: 15426, 0.00258142/step Wall: 15426, 0.00258142/step, 2.95142 hours remaining, 208.078125 MB of memory in use. ENERGY: 5884000 657.8204 1896.8336 1815.5191 118.0344 -212545.9212 18068.0631 0.0000 0.0000 34533.5729 -155456.0776 298.9598 -189989.6505 -155360.9535 300.1230 -56.7478 -23.7847 561285.9815 3.1554 3.0951 LDB: ============= START OF LOAD BALANCING ============== 15430 LDB: ============== END OF LOAD BALANCING =============== 15430 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15430 LDB: ============= START OF LOAD BALANCING ============== 15430.3 LDB: Largest compute 5785 load 0.024762 is 20.7% of average load 0.119786 LDB: Average compute 0.001357 is 1.1% of average load 0.119786 LDB: TIME 15430.3 LOAD: AVG 0.119786 MAX 0.166784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 15430.3 LOAD: AVG 0.119786 MAX 0.166784 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.688 MB LDB: TIME 15430.3 LOAD: AVG 0.119786 MAX 0.166784 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15430.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15430.3 PRESSURE: 5885000 39.0113 -37.3085 32.687 -37.3073 -114.385 -39.7455 32.6863 -39.7468 -22.4129 GPRESSURE: 5885000 42.0492 -5.21358 76.8173 -37.4144 -62.6088 -4.41536 6.84674 -122.186 18.7076 PRESSAVG: 5885000 36.1803 2.09952 -4.72521 2.09954 -25.498 -18.5996 -4.7252 -18.5996 -8.63676 GPRESSAVG: 5885000 36.1 2.25017 -4.56848 1.85632 -25.9307 -18.3068 -4.32436 -18.6844 -8.44854 TIMING: 5885000 CPU: 15428.6, 0.00258854/step Wall: 15428.6, 0.00258854/step, 2.95884 hours remaining, 208.589844 MB of memory in use. ENERGY: 5885000 663.4533 1871.8502 1840.3176 115.9728 -212781.2103 18061.5635 0.0000 0.0000 34652.9656 -155575.0873 299.9934 -190228.0529 -155481.6486 299.8435 -32.5954 -0.6173 561197.7344 0.6818 0.5736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5885000 WRITING COORDINATES TO RESTART FILE AT STEP 5885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5886000 78.067 176.404 -45.5972 176.404 53.5834 21.2803 -45.5973 21.2791 22.0328 GPRESSURE: 5886000 97.4493 182.03 -68.0957 167.678 91.7017 47.3405 8.88032 27.2624 54.87 PRESSAVG: 5886000 22.5451 35.2514 -3.34419 35.2513 -18.3325 16.5072 -3.34424 16.5072 -8.85102 GPRESSAVG: 5886000 22.3482 35.1112 -3.16231 35.2421 -18.0254 16.2766 -3.98252 16.8339 -9.08646 TIMING: 5886000 CPU: 15431.2, 0.00263649/step Wall: 15431.2, 0.00263649/step, 3.01292 hours remaining, 208.714844 MB of memory in use. ENERGY: 5886000 611.7049 1889.1654 1848.3032 119.6468 -213102.0238 18273.5567 0.0000 0.0000 34408.9856 -155950.6611 297.8812 -190359.6467 -155857.0253 298.9627 51.2277 81.3403 560689.0155 -1.5461 -1.5879 PRESSURE: 5887000 32.5607 -72.494 -57.4912 -72.4933 189.644 -75.4423 -57.4916 -75.4427 -281.859 GPRESSURE: 5887000 62.2374 -114.169 -63.4422 76.7479 200.676 -85.9814 -105.428 -51.7646 -227.314 PRESSAVG: 5887000 -26.0631 -16.6277 5.52685 -16.6277 36.4735 -12.0284 5.52684 -12.0285 3.63462 GPRESSAVG: 5887000 -26.2294 -16.609 5.67429 -16.6297 36.5033 -12.4339 5.98463 -11.7206 4.04256 TIMING: 5887000 CPU: 15433.8, 0.00257405/step Wall: 15433.8, 0.00257405/step, 2.94086 hours remaining, 208.714844 MB of memory in use. ENERGY: 5887000 630.1492 1839.9844 1831.5169 113.0793 -212553.2121 17920.7254 0.0000 0.0000 34616.0442 -155601.7129 299.6738 -190217.7570 -155511.4394 299.1118 -19.8848 11.8664 561413.2854 4.6817 4.7721 PRESSURE: 5888000 -194.624 128.267 11.5898 128.267 19.8068 -51.9247 11.591 -51.9254 25.1705 GPRESSURE: 5888000 -147.115 71.9646 58.5207 163.973 16.238 -26.7761 48.1175 9.03775 91.3666 PRESSAVG: 5888000 18.59 7.55463 7.63187 7.55464 23.8808 -19.2896 7.63189 -19.2896 -32.1304 GPRESSAVG: 5888000 18.5451 7.0539 7.39685 7.58545 23.7071 -19.0278 7.69613 -19.7419 -32.0137 TIMING: 5888000 CPU: 15436.3, 0.00256747/step Wall: 15436.3, 0.00256747/step, 2.93262 hours remaining, 208.714844 MB of memory in use. ENERGY: 5888000 617.4844 1853.3772 1822.2474 114.4603 -212743.5031 18144.3855 0.0000 0.0000 34681.5949 -155509.9535 300.2412 -190191.5483 -155408.4350 299.6662 -49.8821 -13.1702 562847.3162 3.4468 3.4128 LDB: ============= START OF LOAD BALANCING ============== 15440.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15440.4 LDB: =============== DONE WITH MIGRATION ================ 15440.4 LDB: ============= START OF LOAD BALANCING ============== 15440.6 LDB: Largest compute 5785 load 0.024000 is 20.1% of average load 0.119695 LDB: Average compute 0.001353 is 1.1% of average load 0.119695 LDB: TIME 15440.6 LOAD: AVG 0.119695 MAX 0.16755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 15440.6 LOAD: AVG 0.119695 MAX 0.16755 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 15440.6 LOAD: AVG 0.119695 MAX 0.16755 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 15440.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15440.6 PRESSURE: 5889000 -92.7929 76.9771 -128.251 76.9766 -32.3709 67.995 -128.251 67.994 92.011 GPRESSURE: 5889000 -48.9266 20.7052 -162.132 41.9614 -31.4884 129.876 -61.8511 42.4005 147.4 PRESSAVG: 5889000 18.6113 -7.14122 25.8859 -7.1412 42.3052 -12.6911 25.8859 -12.6912 -55.0062 GPRESSAVG: 5889000 18.8932 -6.88813 25.9018 -7.00803 42.137 -12.7355 26.3108 -12.6493 -55.077 TIMING: 5889000 CPU: 15438.9, 0.00258361/step Wall: 15438.9, 0.00258361/step, 2.95034 hours remaining, 210.382812 MB of memory in use. ENERGY: 5889000 645.8825 1871.4608 1834.7931 108.2918 -212703.6745 18213.4743 0.0000 0.0000 34527.0828 -155502.6892 298.9036 -190029.7720 -155413.9038 299.4045 -11.0509 22.3283 563979.0575 1.9701 1.9844 PRESSURE: 5890000 363.205 15.0711 35.6813 15.0718 65.9666 -42.1285 35.6809 -42.1304 167.56 GPRESSURE: 5890000 401.935 24.9488 46.813 -123.15 113.354 81.3034 -62.9723 -84.1847 167.827 PRESSAVG: 5890000 -43.6006 5.83262 2.11329 5.83259 20.9116 11.945 2.11334 11.9449 18.1652 GPRESSAVG: 5890000 -43.5452 6.0563 2.27119 5.64297 21.1652 11.779 1.92069 12.0573 18.0435 TIMING: 5890000 CPU: 15441.5, 0.00257523/step Wall: 15441.5, 0.00257523/step, 2.94006 hours remaining, 210.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5890000 631.1479 1885.2552 1839.9350 111.2160 -212926.1563 18427.5439 0.0000 0.0000 34594.9573 -155436.1011 299.4912 -190031.0584 -155344.9438 299.8620 198.9106 227.7055 560247.9496 -1.5079 -1.4455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5890000 WRITING COORDINATES TO RESTART FILE AT STEP 5890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5891000 96.3144 -106.082 -85.4667 -106.082 132.004 139.992 -85.4687 139.992 238.732 GPRESSURE: 5891000 152.118 -77.7003 -14.2327 -154.039 178.67 141.482 -87.8988 128.701 221.634 PRESSAVG: 5891000 -1.03973 -14.2244 8.74936 -14.2244 12.3193 23.2663 8.74934 23.2663 -0.776995 GPRESSAVG: 5891000 -1.22345 -14.644 8.56776 -14.1631 12.2256 23.4606 8.4969 23.14 -0.463128 TIMING: 5891000 CPU: 15445.4, 0.00390703/step Wall: 15445.4, 0.00390703/step, 4.45944 hours remaining, 210.585938 MB of memory in use. ENERGY: 5891000 634.1517 1901.1338 1856.7633 117.0507 -212888.1499 18137.8037 0.0000 0.0000 34691.4384 -155549.8084 300.3264 -190241.2467 -155450.6085 299.8615 155.6836 184.1406 560751.5052 3.5008 3.5130 PRESSURE: 5892000 -105.345 26.9408 120.066 26.9406 -286.939 -53.5975 120.065 -53.5965 30.8206 GPRESSURE: 5892000 -84.2896 10.8384 133.49 35.5955 -237.126 50.9254 91.0267 -96.931 39.1372 PRESSAVG: 5892000 -10.0496 -21.6217 -12.1483 -21.6218 -3.84496 8.75837 -12.1483 8.75836 34.1049 GPRESSAVG: 5892000 -9.8978 -21.249 -12.4981 -21.3532 -3.82261 9.06336 -12.1564 8.73446 33.799 TIMING: 5892000 CPU: 15448, 0.00256965/step Wall: 15448, 0.00256965/step, 2.93226 hours remaining, 210.585938 MB of memory in use. ENERGY: 5892000 627.3486 1870.7270 1854.7228 103.0892 -212547.0418 18007.3163 0.0000 0.0000 34551.0264 -155532.8115 299.1109 -190083.8379 -155434.6619 299.5155 -120.4879 -94.0928 562840.6760 6.7368 6.6929 LDB: ============= START OF LOAD BALANCING ============== 15452 LDB: ============== END OF LOAD BALANCING =============== 15452 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15452 LDB: ============= START OF LOAD BALANCING ============== 15452.3 LDB: Largest compute 5785 load 0.023656 is 19.8% of average load 0.119754 LDB: Average compute 0.001353 is 1.1% of average load 0.119754 LDB: TIME 15452.3 LOAD: AVG 0.119754 MAX 0.167998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 15452.3 LOAD: AVG 0.119754 MAX 0.167998 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: TIME 15452.3 LOAD: AVG 0.119754 MAX 0.167998 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15452.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15452.3 PRESSURE: 5893000 -14.443 34.5173 2.12541 34.5174 -36.7509 115.132 2.12534 115.133 91.4722 GPRESSURE: 5893000 -21.4651 63.3689 -33.253 43.5602 24.7558 44.8643 -56.662 172.71 139.339 PRESSAVG: 5893000 -22.6588 -7.95397 -6.53792 -7.95394 0.547998 -23.7161 -6.53789 -23.7161 26.0537 GPRESSAVG: 5893000 -22.8423 -7.95163 -6.4588 -8.31469 0.609603 -23.8518 -6.22851 -23.9897 26.1471 TIMING: 5893000 CPU: 15450.6, 0.00258805/step Wall: 15450.6, 0.00258805/step, 2.95253 hours remaining, 208.589844 MB of memory in use. ENERGY: 5893000 649.2792 1964.9737 1858.4243 110.5962 -212830.0111 18113.1348 0.0000 0.0000 34556.1759 -155577.4270 299.1555 -190133.6029 -155475.5339 299.3931 13.4261 47.5432 562794.1434 1.3143 1.3048 PRESSURE: 5894000 -88.9762 0.997855 -38.7919 0.998412 -290.563 82.8916 -38.7922 82.8911 213.475 GPRESSURE: 5894000 -70.6886 9.0146 -41.904 43.6791 -260.71 58.7678 -18.3358 115.329 268.561 PRESSAVG: 5894000 2.33804 2.3748 16.2891 2.37477 29.6561 -4.05007 16.2891 -4.05008 -27.7691 GPRESSAVG: 5894000 2.21069 2.13693 16.4333 2.35288 29.4955 -4.00866 16.0546 -3.92491 -27.5884 TIMING: 5894000 CPU: 15453.1, 0.00257479/step Wall: 15453.1, 0.00257479/step, 2.93669 hours remaining, 208.792969 MB of memory in use. ENERGY: 5894000 645.1489 1841.9580 1851.3921 108.2033 -212730.9167 18048.7553 0.0000 0.0000 34897.5123 -155337.9469 302.1104 -190235.4591 -155241.1093 300.0895 -55.3545 -20.9459 560964.4480 1.4083 1.3726 PRESSURE: 5895000 107.728 -142.997 -112.682 -142.996 -143.003 -167.848 -112.682 -167.849 2.73505 GPRESSURE: 5895000 146.358 -82.6277 -13.432 -157.92 -115.46 -257.73 -246.81 -211.69 43.1262 PRESSAVG: 5895000 -26.7907 -5.75079 -28.1608 -5.7508 5.89644 -22.8138 -28.1608 -22.8138 32.716 GPRESSAVG: 5895000 -26.8859 -5.73072 -28.4785 -5.8037 6.02906 -22.8551 -27.4333 -22.8273 32.6608 TIMING: 5895000 CPU: 15455.7, 0.00257895/step Wall: 15455.7, 0.00257895/step, 2.94072 hours remaining, 208.792969 MB of memory in use. ENERGY: 5895000 599.6151 1927.3573 1819.6679 102.5203 -213043.4642 18169.5462 0.0000 0.0000 34606.7261 -155818.0314 299.5931 -190424.7574 -155714.8996 299.8544 -10.8464 24.6746 561732.1788 3.9406 3.9346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5895000 WRITING COORDINATES TO RESTART FILE AT STEP 5895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5896000 57.7975 11.2318 73.1437 11.2316 -140.392 0.154043 73.144 0.15444 -169.377 GPRESSURE: 5896000 66.0882 -63.622 124.466 64.1795 -89.428 106.228 88.8655 32.8592 -140.514 PRESSAVG: 5896000 5.76392 9.30016 -12.7928 9.30019 -18.7043 29.456 -12.7928 29.4561 14.0694 GPRESSAVG: 5896000 5.84772 9.04441 -12.6554 9.68756 -18.8438 29.1908 -12.8847 29.9104 13.9502 TIMING: 5896000 CPU: 15458.3, 0.00258604/step Wall: 15458.3, 0.00258604/step, 2.94808 hours remaining, 208.792969 MB of memory in use. ENERGY: 5896000 629.1123 1868.1020 1860.4373 110.0808 -212840.1593 18043.3411 0.0000 0.0000 34708.4256 -155620.6602 300.4735 -190329.0859 -155520.3825 299.0496 -83.9905 -54.6179 563455.6446 0.3763 0.3180 LDB: ============= START OF LOAD BALANCING ============== 15462.3 LDB: ============== END OF LOAD BALANCING =============== 15462.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15462.3 LDB: ============= START OF LOAD BALANCING ============== 15462.6 LDB: Largest compute 5785 load 0.023723 is 19.8% of average load 0.119788 LDB: Average compute 0.001354 is 1.1% of average load 0.119788 LDB: TIME 15462.6 LOAD: AVG 0.119788 MAX 0.168763 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15462.6 LOAD: AVG 0.119788 MAX 0.168763 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 15462.6 LOAD: AVG 0.119788 MAX 0.168763 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: ============== END OF LOAD BALANCING =============== 15462.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15462.6 PRESSURE: 5897000 90.1158 2.56637 41.466 2.56711 16.4215 -129.003 41.4654 -129.004 -120.206 GPRESSURE: 5897000 113.018 -15.9067 121.945 7.72793 56.8669 -116.608 -27.1638 -161.571 -105.385 PRESSAVG: 5897000 21.6131 9.17855 -2.36214 9.17853 -0.53649 -2.99914 -2.36214 -2.99914 -13.1127 GPRESSAVG: 5897000 21.6419 9.03222 -1.74014 8.83786 -0.557979 -3.03785 -2.9744 -2.97029 -13.3069 TIMING: 5897000 CPU: 15460.9, 0.00258869/step Wall: 15460.9, 0.00258869/step, 2.95039 hours remaining, 209.101562 MB of memory in use. ENERGY: 5897000 582.1114 1914.5074 1831.9503 102.0690 -213109.3890 18251.5071 0.0000 0.0000 34426.4686 -156000.7751 298.0326 -190427.2437 -155907.7845 299.2314 -4.5561 21.4999 560622.2800 2.6546 2.5924 PRESSURE: 5898000 -389.676 -211.792 55.7586 -211.792 -304.987 44.7633 55.7589 44.7629 -347.31 GPRESSURE: 5898000 -321.496 -154.325 38.857 -249.348 -273.827 72.8274 84.1698 52.294 -353.956 PRESSAVG: 5898000 -4.97943 36.4359 -5.2627 36.4358 16.0836 -13.2412 -5.26271 -13.2412 6.50368 GPRESSAVG: 5898000 -4.59015 36.7462 -5.4508 36.5156 15.7705 -13.3268 -5.3745 -13.3732 6.47278 TIMING: 5898000 CPU: 15463.5, 0.00257683/step Wall: 15463.5, 0.00257683/step, 2.93615 hours remaining, 209.300781 MB of memory in use. ENERGY: 5898000 630.9712 1853.2381 1809.1970 118.1171 -212215.3215 17707.8243 0.0000 0.0000 33992.2013 -156103.7725 294.2731 -190095.9738 -156009.7981 298.5827 -347.3243 -316.4265 564682.6963 5.8693 5.8844 PRESSURE: 5899000 -170.122 -155.513 53.0374 -155.513 -46.5371 -148.808 53.0378 -148.808 3.55277 GPRESSURE: 5899000 -114.083 -126.565 57.7276 -134.226 20.7765 -122.605 41.5078 -170.692 -28.9701 PRESSAVG: 5899000 33.691 2.25206 24.6297 2.25207 -23.162 -31.1013 24.6297 -31.1013 -13.5955 GPRESSAVG: 5899000 33.6356 1.61214 25.1432 2.36489 -23.086 -31.0548 24.627 -31.2261 -13.4844 TIMING: 5899000 CPU: 15466, 0.00256929/step Wall: 15466, 0.00256929/step, 2.92685 hours remaining, 209.300781 MB of memory in use. ENERGY: 5899000 640.9612 1877.4823 1829.5126 103.9119 -212990.4863 18232.0733 0.0000 0.0000 34353.9893 -155952.5558 297.4051 -190306.5450 -155858.9869 298.1632 -71.0355 -40.7590 563996.5208 -1.0222 -0.9783 PRESSURE: 5900000 -163.947 74.0157 120.807 74.0156 -38.1693 36.8303 120.807 36.8289 169.863 GPRESSURE: 5900000 -151.141 90.1967 103.402 59.3306 10.891 13.9777 122.94 56.2661 199.945 PRESSAVG: 5900000 -27.2078 2.337 0.462205 2.33702 15.0529 23.2897 0.462204 23.2897 12.5502 GPRESSAVG: 5900000 -27.2623 2.76353 -0.200331 2.49529 14.9945 23.2813 0.631033 23.6512 12.4749 TIMING: 5900000 CPU: 15468.6, 0.00257396/step Wall: 15468.6, 0.00257396/step, 2.93146 hours remaining, 209.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5900000 633.1567 1882.1368 1820.3662 105.8549 -213076.5490 18151.6110 0.0000 0.0000 34440.5440 -156042.8794 298.1544 -190483.4234 -155946.7562 298.1175 -10.7511 19.8983 560456.5190 0.1317 0.0690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5900000 WRITING COORDINATES TO RESTART FILE AT STEP 5900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15472.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15472.7 LDB: =============== DONE WITH MIGRATION ================ 15472.7 LDB: ============= START OF LOAD BALANCING ============== 15473 LDB: Largest compute 5796 load 0.024135 is 20.2% of average load 0.119773 LDB: Average compute 0.001357 is 1.1% of average load 0.119773 LDB: TIME 15473 LOAD: AVG 0.119773 MAX 0.163992 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 15473 LOAD: AVG 0.119773 MAX 0.163992 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 15473 LOAD: AVG 0.119773 MAX 0.163992 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: ============== END OF LOAD BALANCING =============== 15473 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15473 PRESSURE: 5901000 -215.191 -39.3416 40.4302 -39.3412 147.767 -14.523 40.4306 -14.5215 -16.135 GPRESSURE: 5901000 -160.941 -105.356 73.2167 71.1536 147.913 -40.3406 -1.3583 -86.1391 21.487 PRESSAVG: 5901000 -23.2845 -11.4637 -30.6362 -11.4637 37.0948 -2.22713 -30.6363 -2.2271 3.3779 GPRESSAVG: 5901000 -23.1098 -11.4973 -30.3011 -11.6111 37.244 -2.30881 -30.9131 -2.13231 3.2405 TIMING: 5901000 CPU: 15471.3, 0.00268237/step Wall: 15471.3, 0.00268237/step, 3.05418 hours remaining, 208.386719 MB of memory in use. ENERGY: 5901000 631.0780 1915.6220 1834.0770 124.4976 -212810.9808 18138.4103 0.0000 0.0000 34406.1709 -155761.1250 297.8569 -190167.2959 -155662.8090 298.7428 -27.8529 2.8196 562195.1168 5.7294 5.7916 PRESSURE: 5902000 5.20466 -205.834 111.549 -205.833 196.139 97.0837 111.55 97.0838 88.0435 GPRESSURE: 5902000 106.691 -311.897 160.817 -105.745 198.662 40.7228 69.5548 127.529 80.9354 PRESSAVG: 5902000 18.1455 -41.0186 14.1731 -41.0186 -11.4227 -1.34656 14.1731 -1.34657 -15.718 GPRESSAVG: 5902000 18.3409 -40.9808 14.019 -40.997 -11.8042 -1.07934 14.1935 -1.70921 -15.3907 TIMING: 5902000 CPU: 15473.9, 0.00258002/step Wall: 15473.9, 0.00258002/step, 2.93692 hours remaining, 208.386719 MB of memory in use. ENERGY: 5902000 650.9805 1901.0129 1818.2131 107.7619 -213077.4652 18379.9440 0.0000 0.0000 34655.9854 -155563.5674 300.0195 -190219.5528 -155469.0565 299.4194 96.4624 128.7631 563224.5857 -2.9984 -2.9513 PRESSURE: 5903000 -367.018 -127.983 -103.615 -127.984 -113.191 398.665 -103.616 398.663 -130.864 GPRESSURE: 5903000 -348.567 -130.27 1.92602 -41.8774 -27.5163 361.915 -166.962 324.234 -123.712 PRESSAVG: 5903000 -18.9974 -6.13976 -23.0261 -6.13979 -21.0515 7.79099 -23.0262 7.79102 34.5111 GPRESSAVG: 5903000 -19.1542 -5.78786 -22.6692 -6.46791 -20.8828 7.41394 -23.3114 8.03954 34.5064 TIMING: 5903000 CPU: 15476.5, 0.00257888/step Wall: 15476.5, 0.00257888/step, 2.93491 hours remaining, 208.386719 MB of memory in use. ENERGY: 5903000 630.8955 1920.2580 1800.6174 105.4917 -212462.4836 17772.5202 0.0000 0.0000 34507.8424 -155724.8584 298.7370 -190232.7008 -155634.7268 299.6185 -203.6909 -166.5984 563328.2609 -1.8460 -1.8435 PRESSURE: 5904000 58.5573 103.69 22.1985 103.689 165.895 68.074 22.1984 68.0739 -71.5914 GPRESSURE: 5904000 23.6122 87.3078 19.5942 91.8225 253.385 68.2663 69.8492 71.2608 -37.9409 PRESSAVG: 5904000 -40.233 -39.9931 8.33919 -39.9931 53.0006 9.75331 8.33919 9.75331 -7.83867 GPRESSAVG: 5904000 -40.1829 -40.3544 7.94637 -39.8647 52.9744 9.67477 8.75704 10.1372 -7.58195 TIMING: 5904000 CPU: 15479, 0.00257928/step Wall: 15479, 0.00257928/step, 2.93464 hours remaining, 208.386719 MB of memory in use. ENERGY: 5904000 639.4952 1882.0452 1809.6165 109.2054 -213175.2653 18206.7808 0.0000 0.0000 34515.4411 -156012.6811 298.8028 -190528.1222 -155919.4609 298.6273 50.9536 79.6854 559935.7030 1.6430 1.7365 LDB: ============= START OF LOAD BALANCING ============== 15483.1 LDB: ============== END OF LOAD BALANCING =============== 15483.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15483.1 LDB: ============= START OF LOAD BALANCING ============== 15483.3 LDB: Largest compute 5796 load 0.024629 is 20.6% of average load 0.119814 LDB: Average compute 0.001351 is 1.1% of average load 0.119814 LDB: TIME 15483.3 LOAD: AVG 0.119814 MAX 0.16876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.18 MB LDB: TIME 15483.3 LOAD: AVG 0.119814 MAX 0.16876 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.18 MB LDB: TIME 15483.3 LOAD: AVG 0.119814 MAX 0.16876 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.18 MB LDB: ============== END OF LOAD BALANCING =============== 15483.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15483.3 PRESSURE: 5905000 -321.115 -9.92695 27.8183 -9.92812 -133.698 -175.996 27.818 -175.996 -207.475 GPRESSURE: 5905000 -251.437 -35.6324 14.248 -7.86886 -101.127 -167.133 26.1739 -254.233 -195.02 PRESSAVG: 5905000 -23.7396 9.22801 0.505157 9.22801 24.6095 -12.9765 0.505157 -12.9764 -5.73735 GPRESSAVG: 5905000 -23.7652 9.00113 0.304409 9.43841 24.6333 -12.7227 0.410958 -13.4739 -5.65136 TIMING: 5905000 CPU: 15481.6, 0.00258768/step Wall: 15481.6, 0.00258768/step, 2.94349 hours remaining, 209.976562 MB of memory in use. ENERGY: 5905000 652.0816 1881.7047 1828.8378 101.9036 -212570.9292 17632.3073 0.0000 0.0000 34533.6253 -155940.4689 298.9602 -190474.0941 -155840.5531 298.9799 -220.7627 -182.5281 561951.9843 -1.6225 -1.5944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5905000 WRITING VELOCITIES TO RESTART FILE AT STEP 5905000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5905000 WRITING COORDINATES TO RESTART FILE AT STEP 5905000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5906000 51.3121 142.98 -69.5117 142.98 134.142 163.261 -69.5118 163.259 45.6789 GPRESSURE: 5906000 104.318 194.38 -83.728 58.3259 125.187 101.239 -117.341 140.99 96.9445 PRESSAVG: 5906000 5.06384 -4.97384 12.9935 -4.97383 16.6343 0.689016 12.9935 0.689043 6.19794 GPRESSAVG: 5906000 5.37309 -4.5166 12.9659 -5.45597 16.5894 0.50254 12.4778 1.21463 6.01179 TIMING: 5906000 CPU: 15484.3, 0.00263966/step Wall: 15484.3, 0.00263966/step, 3.00188 hours remaining, 210.179688 MB of memory in use. ENERGY: 5906000 621.8848 1862.0956 1810.8140 120.6654 -213221.3919 18239.0749 0.0000 0.0000 34556.0516 -156010.8056 299.1544 -190566.8572 -155919.8476 298.1359 77.0443 108.8166 562214.0699 9.2987 9.3247 PRESSURE: 5907000 -81.7922 209.92 -34.3145 209.92 -226.188 244.89 -34.3164 244.89 -269.679 GPRESSURE: 5907000 -72.999 190.342 -13.6393 257.846 -199.724 249.305 -17.0597 150.319 -203.103 PRESSAVG: 5907000 19.3825 -24.6968 -15.5831 -24.6968 14.8777 7.53514 -15.5831 7.53522 -23.0593 GPRESSAVG: 5907000 19.3017 -25.0863 -15.1273 -24.2732 14.9177 7.78739 -15.5434 7.20396 -23.1226 TIMING: 5907000 CPU: 15486.8, 0.00256727/step Wall: 15486.8, 0.00256727/step, 2.91884 hours remaining, 210.179688 MB of memory in use. ENERGY: 5907000 635.5745 1876.0241 1805.1675 102.7694 -212793.5654 18192.1658 0.0000 0.0000 34465.2842 -155716.5800 298.3686 -190181.8641 -155622.1515 298.6618 -192.5529 -158.6087 565596.7846 3.7336 3.6990 PRESSURE: 5908000 42.4417 216.558 -156.94 216.56 26.064 172.6 -156.941 172.601 46.8023 GPRESSURE: 5908000 100.718 210.989 -151.964 184.503 78.3424 159.827 -190.853 177.869 32.5736 PRESSAVG: 5908000 -13.1211 0.268003 -14.6816 0.268015 16.0937 10.1817 -14.6817 10.1817 11.916 GPRESSAVG: 5908000 -13.1812 0.758103 -15.0811 -0.313948 16.062 10.0116 -14.3866 10.203 11.8727 TIMING: 5908000 CPU: 15489.4, 0.00256898/step Wall: 15489.4, 0.00256898/step, 2.92008 hours remaining, 210.179688 MB of memory in use. ENERGY: 5908000 619.9019 1925.2831 1823.8229 102.6165 -213144.0541 18276.6724 0.0000 0.0000 34428.1434 -155967.6139 298.0471 -190395.7572 -155879.1667 298.5724 38.4360 70.5447 560817.2013 4.9629 4.9179 LDB: ============= START OF LOAD BALANCING ============== 15493.4 LDB: ============== END OF LOAD BALANCING =============== 15493.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15493.4 LDB: ============= START OF LOAD BALANCING ============== 15493.7 LDB: Largest compute 5796 load 0.024872 is 20.8% of average load 0.119695 LDB: Average compute 0.001353 is 1.1% of average load 0.119695 LDB: TIME 15493.7 LOAD: AVG 0.119695 MAX 0.164144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.754 MB LDB: TIME 15493.7 LOAD: AVG 0.119695 MAX 0.164144 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: TIME 15493.7 LOAD: AVG 0.119695 MAX 0.164144 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: ============== END OF LOAD BALANCING =============== 15493.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15493.7 PRESSURE: 5909000 74.7246 75.4724 -71.2042 75.4731 7.42838 -44.6586 -71.2037 -44.6582 -260.105 GPRESSURE: 5909000 102.64 135.295 -116.863 57.3837 20.1833 -71.4974 -16.5079 44.5026 -201.662 PRESSAVG: 5909000 12.4499 28.8128 -24.3767 28.8129 3.24204 -15.3728 -24.3767 -15.3729 -17.8111 GPRESSAVG: 5909000 12.4499 28.1308 -24.418 29.3488 3.07686 -15.4314 -24.5275 -15.0947 -17.881 TIMING: 5909000 CPU: 15492, 0.0025807/step Wall: 15492, 0.0025807/step, 2.93268 hours remaining, 208.953125 MB of memory in use. ENERGY: 5909000 645.2389 1944.2019 1819.6071 109.1992 -213152.7334 18141.4674 0.0000 0.0000 34613.2143 -155879.8046 299.6493 -190493.0189 -155787.7454 298.5658 -59.3172 -26.2795 561659.0823 -0.7064 -0.7848 PRESSURE: 5910000 256.68 24.8113 92.8825 24.8112 -35.5348 47.113 92.8817 47.1138 -27.7971 GPRESSURE: 5910000 310.879 -22.8441 7.28214 61.2723 54.2956 52.0422 33.003 30.5856 -58.9479 PRESSAVG: 5910000 6.64856 29.0942 -6.01447 29.0942 16.874 -22.344 -6.01443 -22.344 -26.4586 GPRESSAVG: 5910000 6.35158 29.0187 -6.35859 29.1679 16.959 -22.2969 -6.00215 -22.7838 -26.0857 TIMING: 5910000 CPU: 15494.5, 0.00256546/step Wall: 15494.5, 0.00256546/step, 2.91465 hours remaining, 209.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5910000 665.3016 1892.6894 1825.9217 102.2692 -213205.9130 18454.0075 0.0000 0.0000 34607.0508 -155658.6729 299.5959 -190265.7237 -155564.8044 299.1452 64.4492 102.0754 562984.1511 -0.9787 -0.9250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5910000 WRITING COORDINATES TO RESTART FILE AT STEP 5910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5911000 -24.147 22.9779 90.0064 22.9777 168.072 -99.98 90.0068 -99.9793 35.6317 GPRESSURE: 5911000 -54.9709 2.75085 44.0614 53.2865 241.379 -4.52807 37.0865 -141.743 93.3408 PRESSAVG: 5911000 -14.202 -12.4276 1.44314 -12.4277 -10.2049 -6.1473 1.44314 -6.14729 40.6537 GPRESSAVG: 5911000 -14.0618 -12.3255 1.51535 -12.6609 -10.1992 -6.08885 1.67242 -6.07143 40.5963 TIMING: 5911000 CPU: 15497.1, 0.00258705/step Wall: 15497.1, 0.00258705/step, 2.93846 hours remaining, 209.148438 MB of memory in use. ENERGY: 5911000 645.2585 1860.5143 1828.1294 109.1795 -212806.4183 18076.1695 0.0000 0.0000 34562.3734 -155724.7936 299.2091 -190287.1670 -155625.6458 299.2641 59.8522 93.2495 561520.2621 5.4156 5.4451 PRESSURE: 5912000 35.452 -95.8312 96.9778 -95.8312 -60.1655 -93.958 96.9776 -93.9576 -184.432 GPRESSURE: 5912000 44.9254 -38.9814 77.5795 -80.1956 -16.1638 -85.122 90.3907 -134.51 -133.548 PRESSAVG: 5912000 -24.3832 -0.120914 1.1137 -0.120886 28.1232 -17.7656 1.11369 -17.7657 -10.076 GPRESSAVG: 5912000 -24.3085 -0.36257 1.37213 -0.385153 28.0994 -17.8943 0.960516 -17.8613 -9.96371 TIMING: 5912000 CPU: 15499.7, 0.00257493/step Wall: 15499.7, 0.00257493/step, 2.92397 hours remaining, 209.148438 MB of memory in use. ENERGY: 5912000 646.1354 1891.6402 1848.0982 114.2633 -212585.2697 18003.0774 0.0000 0.0000 34582.2627 -155499.7926 299.3813 -190082.0552 -155397.7779 299.0059 -69.7152 -34.9289 561988.7739 -2.1120 -2.0576 LDB: ============= START OF LOAD BALANCING ============== 15503.7 LDB: ============== END OF LOAD BALANCING =============== 15503.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15503.7 LDB: ============= START OF LOAD BALANCING ============== 15504 LDB: Largest compute 5796 load 0.023956 is 20.0% of average load 0.119786 LDB: Average compute 0.001351 is 1.1% of average load 0.119786 LDB: TIME 15504 LOAD: AVG 0.119786 MAX 0.165417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.957 MB LDB: TIME 15504 LOAD: AVG 0.119786 MAX 0.165417 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.961 MB LDB: TIME 15504 LOAD: AVG 0.119786 MAX 0.165417 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.961 MB LDB: ============== END OF LOAD BALANCING =============== 15504 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15504 PRESSURE: 5913000 167.534 -63.5463 107.337 -63.5467 -88.0752 71.7225 107.338 71.7217 -66.6705 GPRESSURE: 5913000 215.076 -56.425 69.6741 27.5098 -49.9091 57.8856 57.9851 4.49698 -54.7964 PRESSAVG: 5913000 46.5203 -4.64368 18.2753 -4.64367 -24.2288 -17.7107 18.2753 -17.7107 -23.8779 GPRESSAVG: 5913000 46.3185 -4.64866 18.1064 -4.45354 -24.0931 -17.7762 18.4728 -17.6308 -23.6708 TIMING: 5913000 CPU: 15502.3, 0.00258478/step Wall: 15502.3, 0.00258478/step, 2.93444 hours remaining, 210.441406 MB of memory in use. ENERGY: 5913000 655.7823 1844.5125 1836.5726 105.3375 -212453.1655 17976.8314 0.0000 0.0000 34820.2949 -155213.8342 301.4420 -190034.1292 -155109.6851 300.4913 4.2627 36.7902 560674.6258 -0.5288 -0.4818 PRESSURE: 5914000 77.1424 127.199 -71.1902 127.2 207.518 -14.1381 -71.1898 -14.1376 -167.218 GPRESSURE: 5914000 59.8695 223.829 -44.4591 167.129 215.179 -18.9826 46.6847 -70.5973 -67.1935 PRESSAVG: 5914000 22.9113 -0.618688 1.63643 -0.618704 -12.8646 18.1129 1.63643 18.113 -28.5591 GPRESSAVG: 5914000 22.9614 -0.415837 1.73493 -1.01511 -13.0844 18.2421 1.52374 18.0409 -28.7087 TIMING: 5914000 CPU: 15504.9, 0.00256938/step Wall: 15504.9, 0.00256938/step, 2.91625 hours remaining, 210.644531 MB of memory in use. ENERGY: 5914000 590.3563 1874.0666 1820.5081 105.0634 -212364.1174 17995.1565 0.0000 0.0000 34954.1796 -155024.7870 302.6010 -189978.9665 -154933.2062 300.8488 39.1473 69.2849 562528.4260 -6.1708 -6.2772 PRESSURE: 5915000 89.6845 148.788 -96.1191 148.788 142.156 -35.5929 -96.1191 -35.5919 -170.385 GPRESSURE: 5915000 112.543 81.6118 -27.318 143.157 159.847 -35.0927 -38.9092 -65.3397 -124.007 PRESSAVG: 5915000 12.7829 35.9089 13.9674 35.9089 42.0968 9.36665 13.9674 9.36669 -59.9979 GPRESSAVG: 5915000 12.4963 35.9548 14.1874 35.7483 42.339 9.29223 14.0236 9.38862 -59.9998 TIMING: 5915000 CPU: 15507.4, 0.0025752/step Wall: 15507.4, 0.0025752/step, 2.92214 hours remaining, 210.644531 MB of memory in use. ENERGY: 5915000 635.3116 1939.2619 1835.8364 96.6430 -212244.2845 17986.8718 0.0000 0.0000 34581.4537 -155168.9061 299.3743 -189750.3599 -155076.3303 300.2727 20.4850 49.4610 563461.1177 -1.7061 -1.7215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5915000 WRITING COORDINATES TO RESTART FILE AT STEP 5915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5916000 -108.565 -1.72069 18.6812 -1.72028 -56.2115 180.201 18.681 180.201 -174.561 GPRESSURE: 5916000 -43.5048 95.0785 68.7453 -66.1084 -24.5169 165.541 -14.2933 216.478 -172.243 PRESSAVG: 5916000 -13.3239 13.5454 -5.26103 13.5454 15.5715 -6.26314 -5.261 -6.26317 -15.918 GPRESSAVG: 5916000 -13.2853 13.8774 -5.68823 13.6375 15.2794 -5.28876 -4.9927 -6.77418 -15.633 TIMING: 5916000 CPU: 15510.1, 0.00267169/step Wall: 15510.1, 0.00267169/step, 3.03088 hours remaining, 210.644531 MB of memory in use. ENERGY: 5916000 628.2770 1894.3954 1858.1417 94.0659 -212319.0824 17845.2000 0.0000 0.0000 34603.0759 -155395.9264 299.5615 -189999.0023 -155298.5354 300.0730 -113.1125 -80.0883 564822.4972 -4.5568 -4.5463 LDB: ============= START OF LOAD BALANCING ============== 15514.1 LDB: ============== END OF LOAD BALANCING =============== 15514.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15514.1 LDB: ============= START OF LOAD BALANCING ============== 15514.4 LDB: Largest compute 5785 load 0.023721 is 19.8% of average load 0.119838 LDB: Average compute 0.001355 is 1.1% of average load 0.119838 LDB: TIME 15514.4 LOAD: AVG 0.119838 MAX 0.166374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15514.4 LOAD: AVG 0.119838 MAX 0.166374 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 15514.4 LOAD: AVG 0.119838 MAX 0.166374 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15514.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15514.4 PRESSURE: 5917000 126.311 88.8966 175.788 88.8965 217.265 83.4927 175.788 83.4929 24.731 GPRESSURE: 5917000 181.172 96.2382 166.187 91.8833 219.613 73.7205 91.7566 97.5899 73.5543 PRESSAVG: 5917000 -47.981 22.7605 4.75546 22.7605 52.0499 9.06522 4.75546 9.06519 4.06848 GPRESSAVG: 5917000 -47.8465 22.504 5.27498 22.5196 52.0959 8.33595 4.3819 9.34123 3.97931 TIMING: 5917000 CPU: 15512.7, 0.00258749/step Wall: 15512.7, 0.00258749/step, 2.93465 hours remaining, 209.359375 MB of memory in use. ENERGY: 5917000 670.1461 1895.4982 1803.7614 103.9671 -213307.8217 18469.7930 0.0000 0.0000 34670.7510 -155693.9049 300.1474 -190364.6560 -155602.7767 300.1149 122.7693 158.1129 563011.7112 2.7125 2.7429 PRESSURE: 5918000 -45.0061 55.5407 -117.889 55.5399 -256.264 150.593 -117.888 150.597 -120.554 GPRESSURE: 5918000 -39.1408 86.6695 -93.4637 118.951 -252.87 122.264 -104.843 98.1451 -24.1679 PRESSAVG: 5918000 -42.6319 32.9378 8.42029 32.9378 46.2712 -7.88795 8.42029 -7.88794 -9.81406 GPRESSAVG: 5918000 -42.8156 33.1112 8.35703 33.2471 46.1162 -7.84189 8.46932 -7.88568 -9.41047 TIMING: 5918000 CPU: 15515.3, 0.00257337/step Wall: 15515.3, 0.00257337/step, 2.91792 hours remaining, 209.562500 MB of memory in use. ENERGY: 5918000 673.2454 1925.6817 1837.2273 115.0101 -213035.2551 18099.5107 0.0000 0.0000 34671.5993 -155712.9806 300.1547 -190384.5798 -155626.4307 299.0013 -140.6080 -105.3929 561905.9735 -2.0582 -2.0366 PRESSURE: 5919000 136.063 -0.708491 -2.55504 -0.70774 -24.825 -59.2179 -2.55508 -59.2174 -154.202 GPRESSURE: 5919000 189.039 51.6185 -39.8393 20.5626 -19.9388 -60.1013 91.3736 -78.8639 -113.738 PRESSAVG: 5919000 -39.3958 -9.34243 4.74923 -9.34245 18.6478 -18.14 4.74919 -18.14 14.1923 GPRESSAVG: 5919000 -39.2656 -9.23952 5.09383 -9.26673 18.5621 -18.3339 4.66565 -17.9929 13.9903 TIMING: 5919000 CPU: 15517.8, 0.00257576/step Wall: 15517.8, 0.00257576/step, 2.91991 hours remaining, 209.562500 MB of memory in use. ENERGY: 5919000 659.1086 1932.7633 1776.1141 96.9342 -213022.7431 18241.2764 0.0000 0.0000 34705.9582 -155610.5884 300.4521 -190316.5465 -155516.3403 299.3537 -14.3215 18.4544 561100.3275 -2.1852 -2.2377 PRESSURE: 5920000 -269.331 41.073 182.359 41.0733 -114.946 -34.1631 182.36 -34.1637 -2.96814 GPRESSURE: 5920000 -209.507 -70.503 122.699 63.0296 -73.1811 2.15441 139.05 10.7898 -2.65071 PRESSAVG: 5920000 -18.5705 -0.10665 9.51675 -0.106643 3.28113 40.2006 9.51673 40.2006 -2.53357 GPRESSAVG: 5920000 -18.6579 -0.292274 9.15931 -0.0134434 3.20007 40.8797 9.18831 40.2965 -2.4405 TIMING: 5920000 CPU: 15520.4, 0.00256891/step Wall: 15520.4, 0.00256891/step, 2.91143 hours remaining, 209.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5920000 663.9499 1923.3159 1822.2486 102.0024 -212854.5631 18145.9271 0.0000 0.0000 34683.4695 -155513.6497 300.2575 -190197.1192 -155422.2641 299.4975 -129.0814 -95.1128 563913.2242 -5.9410 -5.9661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5920000 WRITING COORDINATES TO RESTART FILE AT STEP 5920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15524.5 LDB: ============== END OF LOAD BALANCING =============== 15524.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15524.5 LDB: ============= START OF LOAD BALANCING ============== 15524.7 LDB: Largest compute 5785 load 0.024273 is 20.3% of average load 0.119729 LDB: Average compute 0.001350 is 1.1% of average load 0.119729 LDB: TIME 15524.7 LOAD: AVG 0.119729 MAX 0.165432 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.523 MB LDB: TIME 15524.7 LOAD: AVG 0.119729 MAX 0.165432 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: TIME 15524.7 LOAD: AVG 0.119729 MAX 0.165432 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15524.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15524.7 PRESSURE: 5921000 68.0722 -30.1176 -1.47546 -30.1173 340.919 84.5087 -1.47535 84.5098 -87.8491 GPRESSURE: 5921000 146.288 30.4681 46.3563 -6.41184 365.324 29.854 -66.8902 103.27 -92.4093 PRESSAVG: 5921000 -15.4621 -0.360171 -31.6101 -0.360195 23.4504 -16.5878 -31.6101 -16.5878 -0.326241 GPRESSAVG: 5921000 -15.519 -0.529037 -31.6988 -0.381036 23.5723 -17.1207 -31.1831 -16.7323 -0.549097 TIMING: 5921000 CPU: 15523, 0.00262065/step Wall: 15523, 0.00262065/step, 2.96934 hours remaining, 208.589844 MB of memory in use. ENERGY: 5921000 647.4341 1936.3617 1834.9356 108.0850 -213180.0549 18435.1311 0.0000 0.0000 34632.0780 -155586.0294 299.8126 -190218.1074 -155504.8505 299.9028 107.0473 139.7341 562136.8442 2.5540 2.5014 PRESSURE: 5922000 -73.9465 -54.4519 -41.7014 -54.4518 -243.114 -25.8035 -41.7001 -25.8027 13.8676 GPRESSURE: 5922000 -21.2788 -29.9898 38.4006 -59.971 -201.433 82.0781 -33.3766 -102.928 17.7919 PRESSAVG: 5922000 -12.0321 -40.8153 -2.58376 -40.8153 13.695 6.10107 -2.58374 6.10111 -10.6154 GPRESSAVG: 5922000 -11.9282 -40.9299 -1.70205 -40.6113 13.5425 6.61025 -2.81269 5.99829 -10.6048 TIMING: 5922000 CPU: 15525.6, 0.00257754/step Wall: 15525.6, 0.00257754/step, 2.91978 hours remaining, 208.589844 MB of memory in use. ENERGY: 5922000 662.1054 1918.2613 1860.1350 106.4915 -213112.0265 18089.6309 0.0000 0.0000 34602.1769 -155873.2257 299.5537 -190475.4026 -155780.8181 299.4384 -101.0643 -68.3065 562355.9314 -2.9842 -2.9969 PRESSURE: 5923000 -138.772 34.6014 -67.7981 34.6011 -4.25729 -93.3534 -67.7993 -93.3527 -47.6015 GPRESSURE: 5923000 -156.693 49.1581 -160.812 -46.1852 7.14386 25.4179 -7.32834 -108.011 68.8262 PRESSAVG: 5923000 14.0595 -13.2402 -3.09251 -13.2402 30.7578 -0.527719 -3.09249 -0.527707 -47.9597 GPRESSAVG: 5923000 13.8772 -12.9892 -3.43634 -13.3695 30.8964 -0.57654 -2.71127 -0.159366 -47.8853 TIMING: 5923000 CPU: 15528.2, 0.00256494/step Wall: 15528.2, 0.00256494/step, 2.90479 hours remaining, 208.589844 MB of memory in use. ENERGY: 5923000 672.5636 1916.3717 1839.5927 119.2026 -213094.6694 18101.7600 0.0000 0.0000 34548.6189 -155896.5600 299.0900 -190445.1789 -155802.9902 298.5650 -63.5437 -26.9075 561110.6271 -1.0474 -1.0372 PRESSURE: 5924000 187.299 -32.1002 -224.762 -32.1009 99.2603 61.3678 -224.762 61.3687 2.23386 GPRESSURE: 5924000 221.302 29.7076 -120.677 -94.1899 141.685 160.713 -147.151 39.3705 20.5769 PRESSAVG: 5924000 4.00641 -9.06006 11.7423 -9.06007 15.4385 20.1125 11.7423 20.1125 -25.4445 GPRESSAVG: 5924000 4.00037 -8.99951 12.0356 -9.03622 15.4544 20.3087 11.72 19.766 -25.3949 TIMING: 5924000 CPU: 15530.8, 0.00257207/step Wall: 15530.8, 0.00257207/step, 2.91216 hours remaining, 208.589844 MB of memory in use. ENERGY: 5924000 620.1420 1869.0868 1818.0672 112.7363 -213178.5589 18338.1773 0.0000 0.0000 34721.1195 -155699.2299 300.5834 -190420.3493 -155603.9330 299.4013 96.2642 127.8545 560608.5902 -1.9998 -1.9801 LDB: ============= START OF LOAD BALANCING ============== 15534.8 LDB: ============== END OF LOAD BALANCING =============== 15534.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15534.8 LDB: ============= START OF LOAD BALANCING ============== 15535 LDB: Largest compute 5796 load 0.024808 is 20.7% of average load 0.119787 LDB: Average compute 0.001353 is 1.1% of average load 0.119787 LDB: TIME 15535 LOAD: AVG 0.119787 MAX 0.166859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 15535 LOAD: AVG 0.119787 MAX 0.166859 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.895 MB LDB: TIME 15535 LOAD: AVG 0.119787 MAX 0.166859 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15535 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15535 PRESSURE: 5925000 -37.3508 61.5689 -60.9994 61.5687 -208.411 99.2407 -60.9993 99.238 23.2016 GPRESSURE: 5925000 38.6491 70.754 -100.79 35.4623 -135.474 123.474 -78.3371 66.4412 -28.1632 PRESSAVG: 5925000 35.2768 -30.5208 7.03125 -30.5209 -37.3702 20.8872 7.03122 20.8872 4.74317 GPRESSAVG: 5925000 35.1806 -30.523 7.18721 -30.635 -37.1838 20.271 6.82453 21.1496 4.92588 TIMING: 5925000 CPU: 15533.3, 0.00258635/step Wall: 15533.3, 0.00258635/step, 2.9276 hours remaining, 208.648438 MB of memory in use. ENERGY: 5925000 630.2392 1918.5920 1847.6811 116.2452 -213377.9801 18236.1818 0.0000 0.0000 34619.2950 -156009.7458 299.7019 -190629.0408 -155909.5204 298.9429 -74.1866 -41.6628 561755.1730 0.8832 0.9742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5925000 WRITING COORDINATES TO RESTART FILE AT STEP 5925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5926000 -56.5637 -197.741 -38.4886 -197.74 104.723 -58.503 -38.4882 -58.5036 31.2851 GPRESSURE: 5926000 -16.4718 -252.893 -83.6892 -168.862 129.945 -64.4513 53.5111 -73.6818 67.0001 PRESSAVG: 5926000 -10.16 -22.785 -12.7271 -22.785 4.32593 28.108 -12.7271 28.108 3.65597 GPRESSAVG: 5926000 -9.87699 -23.1382 -13.2241 -22.6605 4.03518 28.3007 -12.1951 28.1432 3.53155 TIMING: 5926000 CPU: 15535.9, 0.00259315/step Wall: 15535.9, 0.00259315/step, 2.93458 hours remaining, 208.648438 MB of memory in use. ENERGY: 5926000 652.0063 1906.7470 1825.9959 98.9995 -213123.1099 18225.9077 0.0000 0.0000 34647.5718 -155765.8817 299.9467 -190413.4536 -155674.8885 299.0702 26.4814 60.1578 561983.8684 -0.7260 -0.7701 PRESSURE: 5927000 82.2889 -97.4895 10.6825 -97.4899 -14.722 -40.0252 10.6822 -40.0242 280.284 GPRESSURE: 5927000 140.876 -128.44 -25.56 -130.601 -38.4574 -23.3877 -1.20073 -125.429 348.388 PRESSAVG: 5927000 14.1488 -10.8449 20.0398 -10.8449 -26.1198 11.5248 20.0398 11.5248 14.7913 GPRESSAVG: 5927000 14.0171 -11.1972 20.2899 -10.6487 -25.9539 11.9846 19.7876 11.2569 14.896 TIMING: 5927000 CPU: 15538.5, 0.00257096/step Wall: 15538.5, 0.00257096/step, 2.90875 hours remaining, 208.648438 MB of memory in use. ENERGY: 5927000 667.6231 1922.0338 1802.3352 101.2816 -212860.2244 18391.1086 0.0000 0.0000 34438.9864 -155536.8558 298.1410 -189975.8422 -155455.1325 299.9399 115.9503 150.2689 562365.5832 0.9401 0.9864 PRESSURE: 5928000 231.054 70.5485 -60.4064 70.5472 350.57 42.3639 -60.4069 42.363 197.866 GPRESSURE: 5928000 299.718 86.6305 -132.373 83.8105 302 -24.7519 22.6196 79.5562 273.278 PRESSAVG: 5928000 -30.088 22.9574 -0.724103 22.9574 17.4936 20.706 -0.72409 20.706 18.9847 GPRESSAVG: 5928000 -29.9164 23.7643 -0.861666 22.8881 17.4409 20.4839 -0.714186 21.2575 18.9968 TIMING: 5928000 CPU: 15541.1, 0.00257467/step Wall: 15541.1, 0.00257467/step, 2.91224 hours remaining, 208.648438 MB of memory in use. ENERGY: 5928000 612.2605 1914.2613 1846.8608 123.9420 -213368.2239 18502.1652 0.0000 0.0000 34755.0842 -155613.6498 300.8774 -190368.7341 -155511.9440 299.6505 259.8301 291.6653 561233.2083 2.1301 2.1738 LDB: ============= START OF LOAD BALANCING ============== 15545.1 LDB: ============== END OF LOAD BALANCING =============== 15545.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15545.1 LDB: ============= START OF LOAD BALANCING ============== 15545.4 LDB: Largest compute 5796 load 0.025020 is 20.9% of average load 0.119784 LDB: Average compute 0.001352 is 1.1% of average load 0.119784 LDB: TIME 15545.4 LOAD: AVG 0.119784 MAX 0.166272 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15545.4 LOAD: AVG 0.119784 MAX 0.166272 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 15545.4 LOAD: AVG 0.119784 MAX 0.166272 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: ============== END OF LOAD BALANCING =============== 15545.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15545.4 PRESSURE: 5929000 -124.064 25.136 56.1011 25.1365 -247.143 97.6346 56.1027 97.6334 -105.009 GPRESSURE: 5929000 -83.3257 11.1995 -16.748 25.5296 -186.153 116.176 24.5789 74.8356 -108.267 PRESSAVG: 5929000 19.7098 -1.58717 6.23317 -1.58717 -6.91506 -13.6595 6.23316 -13.6596 23.8764 GPRESSAVG: 5929000 19.4339 -2.14514 6.37266 -1.37355 -6.64404 -13.4311 5.79454 -13.8276 24.0065 TIMING: 5929000 CPU: 15543.7, 0.00259742/step Wall: 15543.7, 0.00259742/step, 2.93725 hours remaining, 209.101562 MB of memory in use. ENERGY: 5929000 665.9202 1901.3416 1823.8523 103.7974 -212650.3355 17986.9293 0.0000 0.0000 34455.6597 -155712.8351 298.2853 -190168.4948 -155622.7193 299.2394 -158.7388 -125.9150 561681.7464 12.2237 12.2654 PRESSURE: 5930000 80.3175 25.6598 81.3014 25.6583 12.0144 102.664 81.3013 102.664 -182.035 GPRESSURE: 5930000 40.1256 20.0159 53.0004 20.2995 50.8451 55.9796 23.6745 167.067 -79.4121 PRESSAVG: 5930000 -8.29413 -26.6719 14.2912 -26.6719 9.91013 9.64952 14.2912 9.64957 -12.023 GPRESSAVG: 5930000 -8.16475 -26.6805 13.9139 -26.6512 9.69492 9.49705 14.3067 9.69418 -12.0398 TIMING: 5930000 CPU: 15546.3, 0.00257846/step Wall: 15546.3, 0.00257846/step, 2.91509 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5930000 609.9566 1866.6870 1822.3121 112.1004 -212985.2776 18258.6484 0.0000 0.0000 34514.3552 -155801.2180 298.7934 -190315.5732 -155702.8180 299.2281 -29.9010 3.8529 563838.6345 -3.4690 -3.5032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5930000 WRITING COORDINATES TO RESTART FILE AT STEP 5930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5931000 -13.1392 3.65584 -146.325 3.65701 -203.97 194.355 -146.325 194.355 66.6338 GPRESSURE: 5931000 75.1653 -46.1 -193.443 -53.8333 -156.938 182.672 -76.76 127.403 32.9313 PRESSAVG: 5931000 -1.99302 -32.2839 27.6945 -32.2839 8.03689 4.99014 27.6945 4.99021 8.42797 GPRESSAVG: 5931000 -2.09725 -32.3018 27.7213 -32.2551 7.75151 4.91217 27.69 4.90303 8.41966 TIMING: 5931000 CPU: 15549.8, 0.00356292/step Wall: 15549.8, 0.00356292/step, 4.02709 hours remaining, 209.226562 MB of memory in use. ENERGY: 5931000 610.7476 1841.9830 1850.2300 109.9495 -212928.8696 18131.7977 0.0000 0.0000 34110.4742 -156273.6876 295.2970 -190384.1618 -156178.2873 298.0633 -50.1583 -16.2804 562691.0563 4.8239 4.6913 PRESSURE: 5932000 -218.248 -12.3501 81.2378 -12.3496 -44.7238 56.6596 81.239 56.6596 -5.28924 GPRESSURE: 5932000 -132.987 -28.2243 -4.07004 82.2876 -32.3655 94.7542 107.567 67.7727 10.7646 PRESSAVG: 5932000 -13.6369 5.58538 45.1762 5.58539 26.4087 -14.4691 45.1762 -14.4691 -13.1926 GPRESSAVG: 5932000 -13.5912 5.94203 44.9988 5.05814 26.2816 -13.7445 45.2564 -14.3026 -13.4479 TIMING: 5932000 CPU: 15552.4, 0.00257515/step Wall: 15552.4, 0.00257515/step, 2.90992 hours remaining, 209.226562 MB of memory in use. ENERGY: 5932000 628.6418 1884.0032 1837.6903 94.5757 -212635.7731 17933.0063 0.0000 0.0000 34363.3988 -155894.4571 297.4866 -190257.8559 -155807.1239 298.0337 -89.4205 -51.5293 562579.2376 -0.1402 -0.2525 LDB: ============= START OF LOAD BALANCING ============== 15556.4 LDB: ============== END OF LOAD BALANCING =============== 15556.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15556.4 LDB: ============= START OF LOAD BALANCING ============== 15556.7 LDB: Largest compute 5785 load 0.024218 is 20.2% of average load 0.119734 LDB: Average compute 0.001351 is 1.1% of average load 0.119734 LDB: TIME 15556.7 LOAD: AVG 0.119734 MAX 0.163863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15556.7 LOAD: AVG 0.119734 MAX 0.163863 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 15556.7 LOAD: AVG 0.119734 MAX 0.163863 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 15556.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15556.7 PRESSURE: 5933000 66.1297 42.8058 -51.0893 42.8052 48.7343 -25.1426 -51.0892 -25.1432 42.7653 GPRESSURE: 5933000 169.887 113.602 -37.3959 -54.2198 34.9498 4.67651 18.7626 -46.7966 48.6093 PRESSAVG: 5933000 -6.94276 10.7294 -21.3541 10.7294 12.2766 -10.1909 -21.3541 -10.1909 -3.3307 GPRESSAVG: 5933000 -7.19635 10.3596 -20.8382 10.8599 12.2535 -10.9814 -21.4749 -9.87393 -3.07478 TIMING: 5933000 CPU: 15555, 0.00258823/step Wall: 15555, 0.00258823/step, 2.92398 hours remaining, 210.382812 MB of memory in use. ENERGY: 5933000 619.5845 1973.1585 1827.3652 113.7014 -212965.9480 18218.0775 0.0000 0.0000 34220.6273 -155993.4337 296.2506 -190214.0610 -155893.5265 298.5221 52.5431 84.4822 562472.1808 0.6677 0.6608 PRESSURE: 5934000 -160.87 -13.4449 139.952 -13.4457 -164.084 87.8821 139.952 87.8809 -255.808 GPRESSURE: 5934000 -147.951 -3.87554 168.222 34.7519 -145.269 43.3225 73.4748 81.7114 -180.809 PRESSAVG: 5934000 17.0819 10.731 19.8163 10.7311 8.02477 -25.3295 19.8162 -25.3295 -10.4901 GPRESSAVG: 5934000 16.9798 11.098 20.223 10.9669 8.09939 -25.216 19.8014 -25.424 -10.4536 TIMING: 5934000 CPU: 15557.6, 0.0025724/step Wall: 15557.6, 0.0025724/step, 2.90539 hours remaining, 210.585938 MB of memory in use. ENERGY: 5934000 606.3206 1869.1728 1835.9958 94.6862 -213145.0796 17854.4457 0.0000 0.0000 34818.2906 -156066.1679 301.4246 -190884.4585 -155967.1387 298.6307 -193.5870 -158.0100 560135.8885 4.8722 4.8752 PRESSURE: 5935000 -124.896 -90.9388 34.5046 -90.9387 52.5937 106.48 34.5038 106.482 298.942 GPRESSURE: 5935000 -78.446 -163.247 -51.9986 -20.8127 92.8205 152.47 80.7095 30.8785 315.179 PRESSAVG: 5935000 17.4986 -19.9946 32.2386 -19.9945 16.665 17.2987 32.2385 17.2987 -30.5909 GPRESSAVG: 5935000 17.6152 -20.2333 31.798 -19.9607 16.5818 17.4852 31.9703 17.3017 -30.7088 TIMING: 5935000 CPU: 15560.1, 0.00257848/step Wall: 15560.1, 0.00257848/step, 2.91154 hours remaining, 210.585938 MB of memory in use. ENERGY: 5935000 627.8199 1915.3706 1803.2703 112.1387 -213043.5013 18241.9096 0.0000 0.0000 34508.4898 -155834.5023 298.7426 -190342.9921 -155733.5344 298.9787 75.5468 109.8511 561128.1567 1.1909 1.1627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5935000 WRITING COORDINATES TO RESTART FILE AT STEP 5935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5936000 73.6039 232.638 54.6012 232.637 103.536 110.219 54.6 110.219 84.7951 GPRESSURE: 5936000 89.857 150.736 23.4794 230.656 131.341 40.9145 141.571 25.4954 128.727 PRESSAVG: 5936000 10.719 -7.66288 -2.73104 -7.66287 23.4473 15.1394 -2.73101 15.1395 -29.2993 GPRESSAVG: 5936000 10.6112 -7.66348 -2.9962 -7.56004 23.4369 15.1545 -2.35963 15.0993 -29.1412 TIMING: 5936000 CPU: 15562.9, 0.00279447/step Wall: 15562.9, 0.00279447/step, 3.15465 hours remaining, 210.710938 MB of memory in use. ENERGY: 5936000 643.2250 1887.9003 1862.7280 99.6040 -212740.9112 18153.4983 0.0000 0.0000 34423.5443 -155670.4113 298.0073 -190093.9556 -155584.4535 299.5747 87.3117 116.6416 562248.2481 1.6223 1.6356 LDB: ============= START OF LOAD BALANCING ============== 15566.9 LDB: ============== END OF LOAD BALANCING =============== 15566.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15567 LDB: ============= START OF LOAD BALANCING ============== 15567.2 LDB: Largest compute 5796 load 0.026066 is 21.8% of average load 0.119722 LDB: Average compute 0.001354 is 1.1% of average load 0.119722 LDB: TIME 15567.2 LOAD: AVG 0.119722 MAX 0.16458 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 15567.2 LOAD: AVG 0.119722 MAX 0.16458 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 15567.2 LOAD: AVG 0.119722 MAX 0.16458 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15567.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15567.2 PRESSURE: 5937000 77.6663 20.2514 20.7617 20.2518 -70.6133 -39.0255 20.7619 -39.0253 -164.12 GPRESSURE: 5937000 119.402 38.7779 16.4524 -18.7535 -9.74358 -14.6117 -33.31 -39.5669 -164.183 PRESSAVG: 5937000 9.08701 14.537 28.2734 14.537 37.4612 -4.37332 28.2734 -4.37332 -37.4405 GPRESSAVG: 5937000 9.25172 14.654 28.359 14.2125 37.519 -4.81147 28.081 -4.35029 -37.6457 TIMING: 5937000 CPU: 15565.5, 0.00259265/step Wall: 15565.5, 0.00259265/step, 2.9261 hours remaining, 209.667969 MB of memory in use. ENERGY: 5937000 653.7429 1901.1656 1829.8234 107.8513 -212705.5980 18111.9352 0.0000 0.0000 34482.1255 -155618.9541 298.5144 -190101.0796 -155525.7703 299.7103 -52.3556 -18.1749 562978.0764 3.0359 3.0417 PRESSURE: 5938000 282.731 -19.7629 67.2994 -19.7639 119.47 90.0448 67.2993 90.0442 138.768 GPRESSURE: 5938000 305.83 -59.4936 76.0201 -21.2751 174.346 77.8753 103.171 88.684 160.847 PRESSAVG: 5938000 7.95079 -30.2377 -26.233 -30.2376 22.2831 14.2185 -26.233 14.2184 -24.1917 GPRESSAVG: 5938000 8.40875 -30.3296 -26.2933 -30.3052 22.1137 14.2481 -25.4118 14.5997 -24.2988 TIMING: 5938000 CPU: 15568.1, 0.00257863/step Wall: 15568.1, 0.00257863/step, 2.90955 hours remaining, 209.738281 MB of memory in use. ENERGY: 5938000 687.5781 1818.2067 1853.7978 107.4461 -213528.7512 18653.5186 0.0000 0.0000 34661.2388 -155746.9652 300.0650 -190408.2039 -155659.2234 299.2497 180.3232 213.6743 562272.7804 2.0141 2.0745 PRESSURE: 5939000 340.875 14.3739 -90.2158 14.3739 145.714 -4.78207 -90.2148 -4.7818 33.8932 GPRESSURE: 5939000 320.052 3.05559 -140.764 -27.5883 225.438 24.2685 -93.8695 -6.49699 71.0823 PRESSAVG: 5939000 34.3077 -3.39271 26.9547 -3.39273 -12.1639 10.2635 26.9548 10.2635 -24.1686 GPRESSAVG: 5939000 33.8231 -3.51907 27.3433 -3.44095 -11.9373 10.542 26.1105 9.92798 -23.8977 TIMING: 5939000 CPU: 15570.7, 0.00257564/step Wall: 15570.7, 0.00257564/step, 2.90547 hours remaining, 209.738281 MB of memory in use. ENERGY: 5939000 640.0390 1832.6800 1863.4821 108.9885 -213519.1182 18535.3776 0.0000 0.0000 34847.5565 -155690.9945 301.6780 -190538.5510 -155592.8658 299.6500 173.4940 205.5241 560553.6796 -0.6750 -0.6706 PRESSURE: 5940000 115.878 -98.96 -156.556 -98.9594 46.4031 5.19755 -156.557 5.19765 143.043 GPRESSURE: 5940000 159.055 -17.9182 -136.209 -97.8231 141.734 23.5422 -260.234 35.6559 115.104 PRESSAVG: 5940000 -5.92244 4.57172 26.6312 4.57171 -0.336438 -26.3367 26.6312 -26.3367 -7.36356 GPRESSAVG: 5940000 -5.62232 4.73064 26.5947 4.53364 -0.604999 -26.5039 26.8048 -26.0403 -7.56929 TIMING: 5940000 CPU: 15573.3, 0.00257855/step Wall: 15573.3, 0.00257855/step, 2.90803 hours remaining, 209.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5940000 620.2396 1889.8227 1822.6495 106.8028 -213277.6356 18385.9014 0.0000 0.0000 34769.5322 -155682.6873 301.0025 -190452.2195 -155587.0761 299.6837 101.7745 138.6308 562292.2429 -4.5408 -4.5989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5940000 WRITING COORDINATES TO RESTART FILE AT STEP 5940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15577.3 LDB: ============== END OF LOAD BALANCING =============== 15577.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15577.3 LDB: ============= START OF LOAD BALANCING ============== 15577.6 LDB: Largest compute 5796 load 0.026307 is 22.0% of average load 0.119728 LDB: Average compute 0.001358 is 1.1% of average load 0.119728 LDB: TIME 15577.6 LOAD: AVG 0.119728 MAX 0.166866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.676 MB LDB: TIME 15577.6 LOAD: AVG 0.119728 MAX 0.166866 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: TIME 15577.6 LOAD: AVG 0.119728 MAX 0.166866 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15577.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15577.6 PRESSURE: 5941000 -339.62 124.527 19.2377 124.527 -52.7619 101.31 19.2394 101.311 -72.7029 GPRESSURE: 5941000 -278.27 160.787 79.4315 126.745 -60.0427 7.46547 27.9201 107.099 -30.7794 PRESSAVG: 5941000 -10.5155 26.2147 -40.9642 26.2147 13.349 2.32865 -40.9642 2.32868 -9.07624 GPRESSAVG: 5941000 -10.4347 26.2889 -41.4166 26.5615 13.5971 2.06557 -40.6504 2.09085 -9.50465 TIMING: 5941000 CPU: 15575.9, 0.0026603/step Wall: 15575.9, 0.0026603/step, 2.99949 hours remaining, 208.187500 MB of memory in use. ENERGY: 5941000 645.7206 1926.9752 1854.7165 101.9205 -212264.8892 17974.3681 0.0000 0.0000 34394.4624 -155366.7258 297.7555 -189761.1882 -155278.2581 299.7476 -155.0282 -123.0308 565167.3505 -2.0809 -2.1141 PRESSURE: 5942000 -169.263 104.31 11.6961 104.31 -205.851 133.79 11.6967 133.79 0.122129 GPRESSURE: 5942000 -142.205 89.3043 -28.2993 64.6861 -182.68 154.395 46.923 74.1944 53.3165 PRESSAVG: 5942000 -11.7563 19.736 -19.6566 19.7361 -12.9194 -10.5257 -19.6566 -10.5256 21.0935 GPRESSAVG: 5942000 -11.738 19.278 -19.7897 19.7354 -13.0292 -10.1858 -19.872 -10.9175 21.3263 TIMING: 5942000 CPU: 15578.5, 0.00257874/step Wall: 15578.5, 0.00257874/step, 2.90681 hours remaining, 208.390625 MB of memory in use. ENERGY: 5942000 628.5058 1889.6219 1828.2725 104.0745 -212270.3410 18025.0643 0.0000 0.0000 34593.1875 -155201.6145 299.4759 -189794.8019 -155103.4599 300.8881 -124.9971 -90.5227 564007.4849 -1.1941 -1.1470 PRESSURE: 5943000 94.0639 2.99094 -203.49 2.9917 -68.7048 -0.0857789 -203.49 -0.0856501 -48.4029 GPRESSURE: 5943000 101.604 -15.5007 -263.799 52.2959 -41.9492 12.7852 -148.542 38.2837 8.58947 PRESSAVG: 5943000 -12.046 32.3453 -11.1081 32.3453 -3.86551 12.3145 -11.1081 12.3145 15.3019 GPRESSAVG: 5943000 -12.0164 32.6632 -10.9902 32.4036 -3.76176 11.9423 -11.718 13.0387 15.2642 TIMING: 5943000 CPU: 15581.1, 0.00257578/step Wall: 15581.1, 0.00257578/step, 2.90276 hours remaining, 208.390625 MB of memory in use. ENERGY: 5943000 640.5385 1953.1671 1802.6500 111.1102 -212603.1227 18163.3165 0.0000 0.0000 34644.5822 -155287.7582 299.9208 -189932.3404 -155194.8800 300.3646 -7.6812 22.7480 563455.3782 -0.2032 -0.1713 PRESSURE: 5944000 -159.436 159.728 61.0163 159.727 -191.11 116.69 61.0153 116.689 -97.0048 GPRESSURE: 5944000 -72.2427 181.868 45.7562 83.4085 -146.153 162.076 117.507 182.863 -119.261 PRESSAVG: 5944000 50.7944 17.3394 -23.1024 17.3394 -48.9339 24.4151 -23.1025 24.4152 4.74537 GPRESSAVG: 5944000 50.8546 17.28 -23.0033 16.9642 -48.8609 24.3896 -22.4433 24.1681 4.65995 TIMING: 5944000 CPU: 15583.6, 0.00257396/step Wall: 15583.6, 0.00257396/step, 2.89999 hours remaining, 208.390625 MB of memory in use. ENERGY: 5944000 628.4928 1867.8929 1857.0542 105.9083 -212516.6162 18005.1995 0.0000 0.0000 34660.1350 -155391.9336 300.0555 -190052.0686 -155296.4962 299.9904 -149.1836 -112.5520 564324.2452 2.2020 2.2179 LDB: ============= START OF LOAD BALANCING ============== 15587.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15587.7 LDB: =============== DONE WITH MIGRATION ================ 15587.7 LDB: ============= START OF LOAD BALANCING ============== 15587.9 LDB: Largest compute 5796 load 0.025692 is 21.5% of average load 0.119707 LDB: Average compute 0.001359 is 1.1% of average load 0.119707 LDB: TIME 15587.9 LOAD: AVG 0.119707 MAX 0.165765 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.961 MB LDB: TIME 15587.9 LOAD: AVG 0.119707 MAX 0.165765 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.961 MB LDB: TIME 15587.9 LOAD: AVG 0.119707 MAX 0.165765 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15587.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15587.9 PRESSURE: 5945000 108.134 55.6237 159.384 55.6225 52.2066 -73.4926 159.383 -73.4929 3.78866 GPRESSURE: 5945000 146.616 3.88235 125.359 40.3501 123.128 -79.4453 182.243 -76.6593 -4.66033 PRESSAVG: 5945000 20.3923 6.28441 -11.7469 6.2844 -22.7278 13.5494 -11.7469 13.5494 0.336132 GPRESSAVG: 5945000 20.5717 6.13753 -12.1334 6.29605 -22.7755 13.6137 -12.0102 13.8947 0.411993 TIMING: 5945000 CPU: 15586.2, 0.00259137/step Wall: 15586.2, 0.00259137/step, 2.91889 hours remaining, 208.386719 MB of memory in use. ENERGY: 5945000 623.4672 1916.7792 1814.3785 102.5041 -212868.8006 18172.3598 0.0000 0.0000 34620.8898 -155618.4221 299.7157 -190239.3119 -155532.1164 299.7261 54.7098 88.3613 561808.6455 -0.6665 -0.5973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5945000 WRITING COORDINATES TO RESTART FILE AT STEP 5945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5946000 -170.708 -168.556 162.451 -168.554 -113.176 200.418 162.45 200.42 -315.979 GPRESSURE: 5946000 -87.0778 -121.786 98.6426 -180.746 -124.3 174.757 177.314 190.951 -283.925 PRESSAVG: 5946000 14.8242 -5.5007 -58.0691 -5.5007 14.6299 -8.74554 -58.0691 -8.74556 -0.816606 GPRESSAVG: 5946000 14.5747 -5.42137 -57.7247 -5.21876 14.8903 -8.61929 -58.0498 -9.05026 -0.5172 TIMING: 5946000 CPU: 15588.9, 0.00268146/step Wall: 15588.9, 0.00268146/step, 3.01962 hours remaining, 208.792969 MB of memory in use. ENERGY: 5946000 602.4464 1834.9264 1842.3165 102.1674 -212189.0031 17768.1333 0.0000 0.0000 34456.0749 -155582.9382 298.2889 -190039.0132 -155490.8424 299.1922 -199.9544 -165.1007 563865.8165 9.5458 9.6493 PRESSURE: 5947000 -215.711 131.564 97.6293 131.563 200.998 19.43 97.6292 19.4299 28.7774 GPRESSURE: 5947000 -199.555 163.347 44.8425 151.929 242.198 18.8566 80.4245 121.945 56.1152 PRESSAVG: 5947000 4.02618 8.51226 0.784838 8.51228 -20.9584 2.73938 0.784852 2.73944 19.8278 GPRESSAVG: 5947000 3.99368 8.52848 0.607929 8.13261 -20.7612 2.35016 0.764813 2.73313 19.703 TIMING: 5947000 CPU: 15591.5, 0.0025698/step Wall: 15591.5, 0.0025698/step, 2.89317 hours remaining, 208.792969 MB of memory in use. ENERGY: 5947000 666.2997 1866.4135 1857.0540 109.3306 -212519.9001 18236.7893 0.0000 0.0000 34631.9814 -155152.0316 299.8117 -189784.0130 -155059.6923 299.8680 4.6880 32.9194 563455.6863 0.9652 0.9785 PRESSURE: 5948000 -85.435 -27.664 -4.70357 -27.6637 -82.8713 -33.9132 -4.70387 -33.9128 -41.9713 GPRESSURE: 5948000 -17.8285 -42.2509 13.3687 -22.6205 -70.6854 -105.487 20.38 -82.7391 -26.5384 PRESSAVG: 5948000 21.0751 14.5597 -6.14408 14.5597 -22.3604 -0.0779444 -6.14406 -0.0779684 -6.8892 GPRESSAVG: 5948000 21.1183 14.6354 -6.14545 14.6429 -22.3702 0.226915 -5.96393 0.0778207 -6.8223 TIMING: 5948000 CPU: 15594.1, 0.00257103/step Wall: 15594.1, 0.00257103/step, 2.89383 hours remaining, 208.792969 MB of memory in use. ENERGY: 5948000 640.1079 1880.1453 1854.1802 109.5963 -212247.0960 17970.1484 0.0000 0.0000 34807.7789 -154985.1389 301.3336 -189792.9179 -154888.9392 300.7814 -70.0925 -38.3507 564943.0817 -2.7248 -2.6914 LDB: ============= START OF LOAD BALANCING ============== 15598.1 LDB: ============== END OF LOAD BALANCING =============== 15598.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15598.1 LDB: ============= START OF LOAD BALANCING ============== 15598.3 LDB: Largest compute 5796 load 0.023545 is 19.7% of average load 0.119818 LDB: Average compute 0.001354 is 1.1% of average load 0.119818 LDB: TIME 15598.3 LOAD: AVG 0.119818 MAX 0.166012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15598.3 LOAD: AVG 0.119818 MAX 0.166012 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 15598.3 LOAD: AVG 0.119818 MAX 0.166012 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15598.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15598.3 PRESSURE: 5949000 -193.629 81.6265 106.434 81.6267 -197.22 -146.976 106.433 -146.979 -143.745 GPRESSURE: 5949000 -129.039 102.482 86.9201 109.378 -162.385 -184.545 129.066 -179.386 -152.587 PRESSAVG: 5949000 0.748172 -3.89084 7.55415 -3.89085 -3.0011 -3.63839 7.55409 -3.63848 -2.15676 GPRESSAVG: 5949000 0.498567 -3.81479 7.73072 -3.88385 -2.85128 -3.86614 7.64282 -3.40484 -2.16642 TIMING: 5949000 CPU: 15596.6, 0.00258526/step Wall: 15596.6, 0.00258526/step, 2.90914 hours remaining, 209.101562 MB of memory in use. ENERGY: 5949000 654.0367 1896.7446 1848.3398 106.3767 -212136.6088 17860.6726 0.0000 0.0000 34774.7430 -154995.6954 301.0476 -189770.4383 -154901.7641 301.0068 -178.1978 -148.0033 563142.7309 -1.4699 -1.5064 PRESSURE: 5950000 -50.9296 54.4447 260.664 54.4452 -214.884 -87.7211 260.664 -87.7219 58.1112 GPRESSURE: 5950000 -25.6589 -0.637338 177.937 101.158 -176.74 -144.291 229.029 -9.16217 89.1444 PRESSAVG: 5950000 -22.5599 5.77061 -9.96536 5.77056 -16.6143 -5.29581 -9.96537 -5.29585 42.1972 GPRESSAVG: 5950000 -22.2576 5.56265 -9.67402 5.64375 -16.7717 -5.12385 -10.0664 -5.37021 42.2001 TIMING: 5950000 CPU: 15599.2, 0.00257675/step Wall: 15599.2, 0.00257675/step, 2.89885 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5950000 675.1477 1859.0169 1851.4269 102.1050 -212857.2631 18220.6123 0.0000 0.0000 34732.7201 -155416.2342 300.6838 -190148.9543 -155313.6628 300.9203 -69.2342 -37.7514 561913.3854 1.0077 1.0569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5950000 WRITING VELOCITIES TO RESTART FILE AT STEP 5950000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5950000 WRITING COORDINATES TO RESTART FILE AT STEP 5950000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5951000 -283.702 -163.381 -15.5048 -163.382 45.8058 -76.9325 -15.5056 -76.9335 144.816 GPRESSURE: 5951000 -168.909 -64.3697 -49.516 -46.8736 52.9343 -104.657 82.6596 -109.331 120.061 PRESSAVG: 5951000 -14.8149 -10.5638 -4.07492 -10.5638 -3.01534 -7.00891 -4.07494 -7.00889 -2.12069 GPRESSAVG: 5951000 -14.5689 -10.4257 -4.08587 -10.2528 -3.12802 -6.82713 -4.07357 -7.39785 -2.14507 TIMING: 5951000 CPU: 15601.8, 0.00259032/step Wall: 15601.8, 0.00259032/step, 2.91339 hours remaining, 209.101562 MB of memory in use. ENERGY: 5951000 626.3452 1892.8524 1828.9991 104.2856 -212876.9075 18103.8983 0.0000 0.0000 34865.1049 -155455.4220 301.8299 -190320.5268 -155359.2233 299.7737 -31.0268 1.3621 562333.0560 -6.6503 -6.6140 PRESSURE: 5952000 353.614 -101.26 -72.611 -101.26 52.7059 80.971 -72.6114 80.9724 -86.8159 GPRESSURE: 5952000 425.949 -79.6011 -55.4834 -143.127 61.9235 44.1848 -0.408107 64.8989 -73.7698 PRESSAVG: 5952000 22.0125 -12.0835 14.9454 -12.0835 2.55459 -7.16739 14.9454 -7.16736 -23.2748 GPRESSAVG: 5952000 21.9884 -12.2878 14.1375 -11.8969 2.49491 -7.42741 15.0211 -7.15477 -23.0258 TIMING: 5952000 CPU: 15604.4, 0.00257101/step Wall: 15604.4, 0.00257101/step, 2.89095 hours remaining, 209.101562 MB of memory in use. ENERGY: 5952000 647.0431 1939.6461 1828.1070 114.4228 -213095.5338 18363.4964 0.0000 0.0000 34703.1273 -155499.6911 300.4276 -190202.8184 -155402.5093 299.3960 106.5012 138.0343 561654.2242 0.4308 0.4858 LDB: ============= START OF LOAD BALANCING ============== 15608.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15608.4 LDB: =============== DONE WITH MIGRATION ================ 15608.4 LDB: ============= START OF LOAD BALANCING ============== 15608.7 LDB: Largest compute 5796 load 0.024403 is 20.4% of average load 0.119705 LDB: Average compute 0.001356 is 1.1% of average load 0.119705 LDB: TIME 15608.7 LOAD: AVG 0.119705 MAX 0.170328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 15608.7 LOAD: AVG 0.119705 MAX 0.170328 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 15608.7 LOAD: AVG 0.119705 MAX 0.170328 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15608.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15608.7 PRESSURE: 5953000 6.92926 87.4382 34.7929 87.4383 -174.446 -156.059 34.7927 -156.058 -170.74 GPRESSURE: 5953000 75.2615 94.6057 109.93 59.494 -145.361 -123.459 6.1001 -119.185 -156.502 PRESSAVG: 5953000 8.49576 1.86211 -10.4848 1.86208 -5.51996 6.65024 -10.4848 6.65022 13.0426 GPRESSAVG: 5953000 8.53851 1.89498 -10.3417 1.60612 -5.29997 6.33009 -10.5313 6.95188 12.9121 TIMING: 5953000 CPU: 15607, 0.00258975/step Wall: 15607, 0.00258975/step, 2.91131 hours remaining, 208.386719 MB of memory in use. ENERGY: 5953000 676.5023 1865.7427 1834.9821 113.8717 -212644.7904 18068.0622 0.0000 0.0000 34330.1556 -155755.4738 297.1988 -190085.6294 -155656.1648 299.3817 -112.7521 -75.5339 563030.3619 5.3395 5.3835 PRESSURE: 5954000 51.9388 42.9176 111.116 42.9166 -279.264 -36.4911 111.116 -36.4898 -236.485 GPRESSURE: 5954000 99.7121 -11.2348 82.0788 49.0099 -253.403 -58.7444 85.8064 4.38158 -214.975 PRESSAVG: 5954000 22.2218 16.4882 8.54655 16.4882 -19.1724 35.5051 8.54659 35.5051 6.53054 GPRESSAVG: 5954000 22.4723 16.3742 8.57143 16.288 -19.3548 35.3613 8.38274 35.5285 6.40966 TIMING: 5954000 CPU: 15609.5, 0.00257339/step Wall: 15609.5, 0.00257339/step, 2.8922 hours remaining, 208.386719 MB of memory in use. ENERGY: 5954000 637.8758 1909.4676 1834.3999 119.7649 -212562.0302 17924.5405 0.0000 0.0000 34511.9799 -155624.0016 298.7729 -190135.9815 -155530.7197 299.4027 -154.6036 -122.8888 563242.6139 3.1933 3.1757 PRESSURE: 5955000 106.049 -15.1203 -44.1149 -15.1201 -186.901 -11.2641 -44.114 -11.2637 -296.568 GPRESSURE: 5955000 82.4643 53.5191 -108.939 -26.6193 -131.182 -69.4296 52.7072 4.97865 -223.825 PRESSAVG: 5955000 5.60565 -2.23089 -10.3066 -2.23091 -5.07908 -6.68503 -10.3066 -6.68505 0.765308 GPRESSAVG: 5955000 5.3592 -2.20149 -10.5658 -2.04724 -5.03213 -6.29839 -10.0113 -6.97805 1.05392 TIMING: 5955000 CPU: 15612.1, 0.0025791/step Wall: 15612.1, 0.0025791/step, 2.8979 hours remaining, 208.386719 MB of memory in use. ENERGY: 5955000 671.5532 1870.9768 1820.8033 100.9936 -212959.9677 18181.4891 0.0000 0.0000 34495.0763 -155819.0754 298.6265 -190314.1517 -155731.9322 299.5614 -125.8064 -90.8476 562508.9767 0.4306 0.4603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5955000 WRITING COORDINATES TO RESTART FILE AT STEP 5955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5956000 -212.765 26.5047 -49.1087 26.5046 141.586 -126.179 -49.1084 -126.181 71.625 GPRESSURE: 5956000 -139.399 9.00939 -31.8528 53.9273 144.962 -30.6549 -44.6166 -180.961 85.4233 PRESSAVG: 5956000 -0.17693 37.8878 -1.90443 37.8878 31.0703 -24.7059 -1.90444 -24.7059 -18.5999 GPRESSAVG: 5956000 0.143322 37.9659 -1.3601 38.095 30.9182 -24.4575 -2.49049 -24.7061 -18.5333 TIMING: 5956000 CPU: 15614.8, 0.00264615/step Wall: 15614.8, 0.00264615/step, 2.97251 hours remaining, 208.386719 MB of memory in use. ENERGY: 5956000 656.1900 1918.3227 1860.1645 112.6403 -213203.6078 18282.5768 0.0000 0.0000 34390.0839 -155983.6296 297.7176 -190373.7136 -155884.1261 298.6907 0.1489 30.3286 563012.9030 4.0978 4.1761 LDB: ============= START OF LOAD BALANCING ============== 15618.8 LDB: ============== END OF LOAD BALANCING =============== 15618.8 LDB: =============== DONE WITH MIGRATION ================ 15618.8 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15619 LDB: Largest compute 5796 load 0.024265 is 20.3% of average load 0.119695 LDB: Average compute 0.001352 is 1.1% of average load 0.119695 LDB: TIME 15619.1 LOAD: AVG 0.119695 MAX 0.171466 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.41 MB LDB: TIME 15619.1 LOAD: AVG 0.119695 MAX 0.171466 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: TIME 15619.1 LOAD: AVG 0.119695 MAX 0.171466 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: ============== END OF LOAD BALANCING =============== 15619.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15619.1 PRESSURE: 5957000 -208.349 73.6736 167.39 73.673 -72.0856 121.425 167.39 121.428 131.033 GPRESSURE: 5957000 -160.154 92.9971 145.809 43.2694 -28.0754 155.709 107.915 46.3144 136.617 PRESSAVG: 5957000 0.57194 12.7514 15.8698 12.7513 -0.207547 -6.98446 15.8698 -6.98446 14.7325 GPRESSAVG: 5957000 0.568273 13.0196 15.5444 12.4336 -0.294805 -7.02553 15.9368 -6.6805 14.9179 TIMING: 5957000 CPU: 15617.4, 0.00259058/step Wall: 15617.4, 0.00259058/step, 2.90936 hours remaining, 208.898438 MB of memory in use. ENERGY: 5957000 630.0684 1828.5360 1839.5972 99.9103 -213004.4125 18201.1655 0.0000 0.0000 34578.8586 -155826.2764 299.3518 -190405.1350 -155732.7872 298.5428 -49.8005 -17.2041 562373.4846 5.0323 5.0638 PRESSURE: 5958000 -32.8908 80.7306 -122.765 80.7317 -74.8644 -208.588 -122.765 -208.587 1.53052 GPRESSURE: 5958000 9.69916 60.6921 -78.3569 125.477 -53.0288 -168.97 -156.912 -219.008 23.2628 PRESSAVG: 5958000 1.17201 34.1728 -0.0749103 34.1728 28.3023 15.5815 -0.07492 15.5815 -41.1142 GPRESSAVG: 5958000 1.03307 34.6562 -0.155606 34.0176 28.1333 15.776 0.118786 15.627 -41.131 TIMING: 5958000 CPU: 15619.9, 0.00257588/step Wall: 15619.9, 0.00257588/step, 2.89215 hours remaining, 209.101562 MB of memory in use. ENERGY: 5958000 666.1884 1885.7982 1819.7803 104.1709 -213209.9146 18388.8425 0.0000 0.0000 34554.3625 -155790.7719 299.1398 -190345.1344 -155697.5621 298.9993 -35.4082 -6.6890 562195.2870 -3.8800 -3.9882 PRESSURE: 5959000 75.4666 42.9588 -41.7286 42.9584 58.1119 -43.2755 -41.7292 -43.2733 -152.682 GPRESSURE: 5959000 95.6729 33.1935 -87.9518 48.822 114.627 -62.4316 24.0042 -82.4379 -135.564 PRESSAVG: 5959000 31.5458 -17.0076 -42.8559 -17.0077 13.602 15.8156 -42.8559 15.8157 -38.3944 GPRESSAVG: 5959000 31.679 -17.4967 -42.7953 -16.5785 13.582 15.3465 -42.9639 15.923 -38.2491 TIMING: 5959000 CPU: 15622.5, 0.00257673/step Wall: 15622.5, 0.00257673/step, 2.89238 hours remaining, 209.101562 MB of memory in use. ENERGY: 5959000 657.5810 1930.0731 1798.5513 121.7427 -212941.0796 18086.2413 0.0000 0.0000 34635.6271 -155711.2631 299.8433 -190346.8902 -155614.6762 299.3955 -6.3679 24.9119 559680.0435 2.2511 2.3373 PRESSURE: 5960000 -234.62 -80.7021 145.96 -80.7015 -229.794 68.0258 145.96 68.0269 -91.31 GPRESSURE: 5960000 -140.461 -92.4215 141.266 -86.2327 -144.484 106.847 179.391 25.4163 -175.392 PRESSAVG: 5960000 -23.6091 14.4325 -16.1615 14.4325 48.0461 3.41968 -16.1615 3.41969 -37.5565 GPRESSAVG: 5960000 -23.6444 14.3682 -16.5694 14.4816 48.453 3.68483 -15.8997 3.2515 -37.8271 TIMING: 5960000 CPU: 15625.1, 0.00257934/step Wall: 15625.1, 0.00257934/step, 2.89459 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5960000 649.0128 1915.5870 1846.5077 128.5053 -212734.4302 17903.7512 0.0000 0.0000 34684.5164 -155606.5499 300.2665 -190291.0662 -155511.6964 299.4064 -185.2412 -153.4459 563129.7056 -4.3732 -4.3395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5960000 WRITING COORDINATES TO RESTART FILE AT STEP 5960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15629.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15629.2 LDB: =============== DONE WITH MIGRATION ================ 15629.2 LDB: ============= START OF LOAD BALANCING ============== 15629.4 LDB: Largest compute 5796 load 0.025927 is 21.6% of average load 0.119839 LDB: Average compute 0.001350 is 1.1% of average load 0.119839 LDB: TIME 15629.4 LOAD: AVG 0.119839 MAX 0.169641 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 15629.4 LOAD: AVG 0.119839 MAX 0.169641 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: TIME 15629.4 LOAD: AVG 0.119839 MAX 0.169641 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: ============== END OF LOAD BALANCING =============== 15629.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15629.4 PRESSURE: 5961000 -234.813 74.2795 75.5295 74.2788 32.7259 40.6912 75.5287 40.6909 -326.156 GPRESSURE: 5961000 -171.295 -36.5395 63.0538 133.794 59.9056 -108.033 104.424 101.763 -318.591 PRESSAVG: 5961000 -5.94126 -22.4004 28.2833 -22.4004 21.2779 -5.58732 28.2832 -5.58734 -5.64206 GPRESSAVG: 5961000 -5.73766 -22.7951 28.8962 -22.6821 21.1116 -5.81351 28.2066 -5.67584 -5.73589 TIMING: 5961000 CPU: 15627.7, 0.0026503/step Wall: 15627.7, 0.0026503/step, 2.97349 hours remaining, 207.875000 MB of memory in use. ENERGY: 5961000 630.7290 1910.1785 1833.6672 104.4287 -212539.4977 17963.7668 0.0000 0.0000 34622.8351 -155473.8923 299.7325 -190096.7274 -155385.0923 300.0174 -176.0810 -143.3266 561441.4857 3.2315 3.2127 PRESSURE: 5962000 297.829 -118.676 29.108 -118.677 36.5365 -38.507 29.1082 -38.5066 297.091 GPRESSURE: 5962000 313.693 -187.746 118.229 -61.6574 45.2731 -82.0548 4.64217 57.998 377.726 PRESSAVG: 5962000 24.3716 15.1823 10.7389 15.1823 -4.10393 -2.03585 10.7389 -2.03582 -25.3404 GPRESSAVG: 5962000 24.0119 15.3532 10.7351 15.3305 -3.9829 -2.07074 10.6954 -1.70878 -24.9877 TIMING: 5962000 CPU: 15630.3, 0.00258205/step Wall: 15630.3, 0.00258205/step, 2.8962 hours remaining, 207.875000 MB of memory in use. ENERGY: 5962000 673.2370 1865.7770 1875.9040 107.4975 -213253.5981 18654.1256 0.0000 0.0000 34704.2335 -155372.8235 300.4372 -190077.0570 -155275.1870 299.6522 210.4852 245.5641 561278.9795 -1.6909 -1.6529 PRESSURE: 5963000 -256.021 -87.3467 16.7836 -87.3468 122.974 -13.8408 16.7837 -13.8405 283.486 GPRESSURE: 5963000 -177.001 -88.6779 -38.1443 -130.301 124.113 1.04847 48.8165 -16.3425 294.969 PRESSAVG: 5963000 -0.261318 -23.7974 -0.0403666 -23.7974 -17.8398 24.6534 -0.0403579 24.6534 26.3556 GPRESSAVG: 5963000 -0.176244 -23.5836 0.000293269 -24.0384 -17.7813 24.9889 -0.31922 24.8078 26.3471 TIMING: 5963000 CPU: 15632.9, 0.00258165/step Wall: 15632.9, 0.00258165/step, 2.89503 hours remaining, 207.875000 MB of memory in use. ENERGY: 5963000 672.6192 1871.6498 1839.2212 113.1641 -212959.9956 18169.1176 0.0000 0.0000 34514.6137 -155779.6100 298.7957 -190294.2236 -155686.2976 300.2985 50.1465 80.6937 560435.9873 2.7515 2.7965 PRESSURE: 5964000 -247.094 174.825 57.0849 174.824 -43.1737 90.9174 57.0846 90.9177 -213.055 GPRESSURE: 5964000 -219.087 218.734 35.1088 220.572 31.6662 106.323 58.6479 90.3505 -218.432 PRESSAVG: 5964000 -17.6931 -18.1393 1.08293 -18.1393 -14.5503 30.1639 1.083 30.1639 13.977 GPRESSAVG: 5964000 -17.3811 -18.6048 1.32504 -18.0647 -14.9374 29.8278 1.05152 30.1084 14.0722 TIMING: 5964000 CPU: 15635.5, 0.0025812/step Wall: 15635.5, 0.0025812/step, 2.89382 hours remaining, 207.875000 MB of memory in use. ENERGY: 5964000 658.4240 1847.1144 1827.4262 103.4797 -212593.7124 17876.6448 0.0000 0.0000 34686.2746 -155594.3487 300.2817 -190280.6233 -155504.6037 299.2252 -167.7744 -135.2845 562410.6354 -6.0888 -6.0821 LDB: ============= START OF LOAD BALANCING ============== 15639.5 LDB: ============== END OF LOAD BALANCING =============== 15639.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15639.5 LDB: ============= START OF LOAD BALANCING ============== 15639.8 LDB: Largest compute 5796 load 0.025398 is 21.2% of average load 0.119701 LDB: Average compute 0.001353 is 1.1% of average load 0.119701 LDB: TIME 15639.8 LOAD: AVG 0.119701 MAX 0.169896 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.922 MB LDB: TIME 15639.8 LOAD: AVG 0.119701 MAX 0.169896 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.922 MB LDB: TIME 15639.8 LOAD: AVG 0.119701 MAX 0.169896 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.922 MB LDB: ============== END OF LOAD BALANCING =============== 15639.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15639.8 PRESSURE: 5965000 189.016 60.3624 -240.436 60.3611 -16.9801 204.257 -240.436 204.257 -19.2504 GPRESSURE: 5965000 245.291 91.7272 -179.922 -2.17966 -16.8469 121.878 -234.559 204.572 31.053 PRESSAVG: 5965000 2.16781 -2.96592 12.8279 -2.96592 -12.7751 14.7639 12.8279 14.764 -2.60325 GPRESSAVG: 5965000 2.12011 -2.40639 12.7271 -3.32369 -12.3305 15.2424 13.3621 14.3427 -2.91733 TIMING: 5965000 CPU: 15638.1, 0.00259341/step Wall: 15638.1, 0.00259341/step, 2.90679 hours remaining, 209.671875 MB of memory in use. ENERGY: 5965000 632.3030 1878.9224 1849.7055 118.8580 -213406.0787 18428.0550 0.0000 0.0000 34824.9064 -155673.3285 301.4819 -190498.2348 -155571.7706 299.3247 50.9287 86.4992 562301.6994 -4.4035 -4.3759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5965000 WRITING COORDINATES TO RESTART FILE AT STEP 5965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5966000 -332.428 126.693 9.10084 126.694 47.2469 -85.7632 9.1013 -85.7624 -206.742 GPRESSURE: 5966000 -367.726 59.2786 -11.6605 145.43 77.804 -48.8599 18.6853 -121.759 -94.0551 PRESSAVG: 5966000 -17.3446 -6.71009 -7.92843 -6.71007 29.9661 23.0671 -7.92839 23.0671 -1.04347 GPRESSAVG: 5966000 -17.0274 -6.77185 -7.90418 -6.24215 30.0386 22.9541 -8.58184 23.4776 -0.990412 TIMING: 5966000 CPU: 15640.7, 0.00260726/step Wall: 15640.7, 0.00260726/step, 2.92158 hours remaining, 209.671875 MB of memory in use. ENERGY: 5966000 635.7109 1871.9840 1823.9239 104.8864 -212683.5303 18072.7277 0.0000 0.0000 34785.6689 -155388.6285 301.1422 -190174.2974 -155291.3347 299.4555 -163.9744 -127.9923 564959.6679 3.8593 4.0069 PRESSURE: 5967000 -209.999 -40.2021 -56.2099 -40.201 -117.024 -2.66434 -56.2107 -2.66551 -47.7029 GPRESSURE: 5967000 -210.494 -94 -32.9285 52.3125 -156.14 86.5742 -30.9972 -79.4209 94.9081 PRESSAVG: 5967000 -10.7024 3.20992 -31.1437 3.20991 19.0557 -15.7971 -31.1438 -15.7971 18.0929 GPRESSAVG: 5967000 -10.771 2.97205 -31.4252 2.9061 18.7452 -16.2067 -30.3688 -15.8848 18.3965 TIMING: 5967000 CPU: 15643.3, 0.00258567/step Wall: 15643.3, 0.00258567/step, 2.89667 hours remaining, 209.671875 MB of memory in use. ENERGY: 5967000 662.5221 1876.1274 1830.3007 102.7521 -212522.2009 18110.9295 0.0000 0.0000 34643.2520 -155296.3171 299.9093 -189939.5691 -155195.1604 299.9790 -124.9087 -90.5756 562663.4737 8.8154 8.7902 PRESSURE: 5968000 -308.699 71.9586 -67.033 71.9588 -20.5017 -24.9232 -67.0337 -24.9233 -171.452 GPRESSURE: 5968000 -288.898 107.868 -116.26 75.4397 34.5591 16.6411 -33.3974 -68.5856 -156.552 PRESSAVG: 5968000 -17.2669 -9.16379 31.4431 -9.16381 12.2363 -20.1369 31.443 -20.1369 8.97208 GPRESSAVG: 5968000 -16.8815 -9.57816 31.6309 -8.55824 12.3135 -20.0916 31.2455 -20.3957 8.42888 TIMING: 5968000 CPU: 15645.9, 0.00258985/step Wall: 15645.9, 0.00258985/step, 2.90064 hours remaining, 209.671875 MB of memory in use. ENERGY: 5968000 621.3910 1917.4045 1856.1221 103.1136 -212595.4360 17909.0664 0.0000 0.0000 34536.4900 -155651.8484 298.9850 -190188.3383 -155558.1486 299.4984 -166.8839 -136.9638 562602.2460 1.3138 1.2870 LDB: ============= START OF LOAD BALANCING ============== 15649.9 LDB: ============== END OF LOAD BALANCING =============== 15649.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15649.9 LDB: ============= START OF LOAD BALANCING ============== 15650.1 LDB: Largest compute 5796 load 0.027641 is 23.1% of average load 0.119740 LDB: Average compute 0.001349 is 1.1% of average load 0.119740 LDB: TIME 15650.1 LOAD: AVG 0.11974 MAX 0.167786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 15650.1 LOAD: AVG 0.11974 MAX 0.167786 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: TIME 15650.1 LOAD: AVG 0.11974 MAX 0.167786 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: ============== END OF LOAD BALANCING =============== 15650.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15650.2 PRESSURE: 5969000 -176.514 80.1456 -23.7272 80.146 -64.6869 12.2556 -23.7272 12.2563 -198.897 GPRESSURE: 5969000 -139.11 79.5241 24.6993 66.1635 -49.5426 -24.2077 13.6118 -11.3899 -143.693 PRESSAVG: 5969000 -29.4775 -26.6393 3.81231 -26.6393 42.4951 -3.20649 3.81231 -3.20654 14.3671 GPRESSAVG: 5969000 -29.598 -26.5003 3.97598 -26.8041 42.6858 -3.14786 3.73918 -2.72071 14.3444 TIMING: 5969000 CPU: 15648.5, 0.00259179/step Wall: 15648.5, 0.00259179/step, 2.90208 hours remaining, 209.160156 MB of memory in use. ENERGY: 5969000 622.1670 1897.1868 1839.5519 116.1246 -212814.9857 18004.8699 0.0000 0.0000 34659.5080 -155675.5775 300.0500 -190335.0856 -155578.5840 299.4771 -146.6992 -110.7817 562639.5152 9.1282 9.1441 PRESSURE: 5970000 268.284 175.521 -205.039 175.522 50.908 26.3027 -205.039 26.3036 385.948 GPRESSURE: 5970000 305.288 184.418 -158.16 187.146 80.2609 60.971 -301.981 -3.51428 421.279 PRESSAVG: 5970000 5.2355 -0.178867 13.9278 -0.17887 -33.7809 5.97721 13.9278 5.97718 43.242 GPRESSAVG: 5970000 5.23617 -0.300773 14.1486 0.00836904 -33.7364 6.14926 14.0113 6.03052 43.1516 TIMING: 5970000 CPU: 15651, 0.00258311/step Wall: 15651, 0.00258311/step, 2.89164 hours remaining, 209.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5970000 669.7624 1851.5055 1822.2254 104.6329 -213457.1128 18754.1573 0.0000 0.0000 34538.5151 -155716.3142 299.0026 -190254.8293 -155625.4056 299.7991 235.0468 268.9428 561386.1440 4.8989 4.8838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5970000 WRITING COORDINATES TO RESTART FILE AT STEP 5970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5971000 70.6769 108.775 104.846 108.776 -136.797 -84.3524 104.846 -84.3523 -5.02778 GPRESSURE: 5971000 2.17854 118.36 155.636 128.134 -87.2293 -128.996 167.438 -76.9791 120.728 PRESSAVG: 5971000 42.7321 15.2563 1.82736 15.2563 -31.342 -0.330665 1.82736 -0.330655 -9.39597 GPRESSAVG: 5971000 42.4933 15.324 1.64957 15.0496 -31.5401 0.265336 1.89218 -0.66717 -9.26691 TIMING: 5971000 CPU: 15653.6, 0.00260263/step Wall: 15653.6, 0.00260263/step, 2.91278 hours remaining, 209.160156 MB of memory in use. ENERGY: 5971000 627.9693 1884.2954 1799.5270 101.7489 -213148.0209 18154.9922 0.0000 0.0000 34651.0941 -155928.3940 299.9772 -190579.4881 -155834.0507 298.6770 -23.7161 11.8924 561644.9480 0.6647 0.5621 PRESSURE: 5972000 123.689 -102.845 52.6715 -102.845 190.197 -115.234 52.6713 -115.235 111.135 GPRESSURE: 5972000 126.545 -143.901 38.2451 -35.7497 273.276 -131.799 94.6113 -97.9324 125.43 PRESSAVG: 5972000 17.5091 -12.7221 19.9476 -12.7221 -10.2555 -2.38822 19.9476 -2.38817 -13.4449 GPRESSAVG: 5972000 17.5323 -12.6037 19.9751 -12.5928 -10.2792 -2.75196 20.2006 -2.31366 -13.3962 TIMING: 5972000 CPU: 15656.2, 0.00257035/step Wall: 15656.2, 0.00257035/step, 2.87593 hours remaining, 209.160156 MB of memory in use. ENERGY: 5972000 649.8271 1874.2390 1812.3635 110.1315 -212947.3272 18299.7718 0.0000 0.0000 34546.3702 -155654.6242 299.0706 -190200.9943 -155567.0927 298.7411 141.6735 175.0836 560203.9604 -2.0638 -2.0477 LDB: ============= START OF LOAD BALANCING ============== 15660.2 LDB: ============== END OF LOAD BALANCING =============== 15660.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15660.2 LDB: ============= START OF LOAD BALANCING ============== 15660.5 LDB: Largest compute 5796 load 0.025226 is 21.1% of average load 0.119732 LDB: Average compute 0.001352 is 1.1% of average load 0.119732 LDB: TIME 15660.5 LOAD: AVG 0.119732 MAX 0.170717 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 15660.5 LOAD: AVG 0.119732 MAX 0.170717 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: TIME 15660.5 LOAD: AVG 0.119732 MAX 0.170717 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: ============== END OF LOAD BALANCING =============== 15660.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15660.5 PRESSURE: 5973000 -201.368 3.75968 198.042 3.75945 46.7486 45.5841 198.042 45.5834 51.1304 GPRESSURE: 5973000 -145.89 124.96 164.868 -59.7982 81.6783 27.7318 98.3881 40.3387 39.1354 PRESSAVG: 5973000 31.7298 20.5984 -27.1376 20.5984 -25.5215 13.5362 -27.1376 13.5363 -12.6872 GPRESSAVG: 5973000 31.7941 20.8979 -27.3786 20.1778 -25.5726 13.3802 -27.021 13.5908 -12.7337 TIMING: 5973000 CPU: 15658.8, 0.00258905/step Wall: 15658.8, 0.00258905/step, 2.89614 hours remaining, 208.589844 MB of memory in use. ENERGY: 5973000 658.9425 1888.1751 1860.1793 101.7037 -213041.8970 18242.7849 0.0000 0.0000 34593.0966 -155697.0148 299.4751 -190290.1114 -155605.6703 299.5291 -34.4963 -8.3588 561847.4432 -2.1596 -2.1708 PRESSURE: 5974000 -354.891 -230.963 59.6076 -230.962 -67.2835 118.749 59.6085 118.75 -182.14 GPRESSURE: 5974000 -355.395 -204.552 135.783 -206.401 -34.5591 97.7565 -76.0462 79.6939 -113.445 PRESSAVG: 5974000 -41.3594 2.10561 -6.44786 2.1056 12.9311 -21.8469 -6.44783 -21.8469 31.9072 GPRESSAVG: 5974000 -41.5076 1.79452 -6.18829 1.86891 12.6605 -22.0304 -6.96089 -21.7141 32.0214 TIMING: 5974000 CPU: 15661.4, 0.00258307/step Wall: 15661.4, 0.00258307/step, 2.88873 hours remaining, 208.589844 MB of memory in use. ENERGY: 5974000 630.2656 1960.9428 1819.7083 106.2689 -212517.9104 17733.6057 0.0000 0.0000 34548.2104 -155718.9086 299.0865 -190267.1190 -155625.4147 299.3439 -201.4382 -167.8000 562555.3875 1.1596 1.0581 PRESSURE: 5975000 41.0885 -137.217 -50.3838 -137.216 32.9853 -146.564 -50.3844 -146.564 58.5341 GPRESSURE: 5975000 34.3012 -122.827 -43.8146 -204.813 42.3213 -195.177 -72.9445 -121.985 154.156 PRESSAVG: 5975000 8.91769 13.7764 12.3777 13.7764 10.1722 13.1403 12.3777 13.1404 -35.4349 GPRESSAVG: 5975000 9.08962 13.6021 12.0232 14.1427 10.2706 13.442 12.9973 12.7317 -35.5557 TIMING: 5975000 CPU: 15664, 0.00258922/step Wall: 15664, 0.00258922/step, 2.8949 hours remaining, 208.589844 MB of memory in use. ENERGY: 5975000 659.3166 1895.4625 1842.9406 119.2398 -213107.2436 18203.3285 0.0000 0.0000 34585.4917 -155801.4640 299.4093 -190386.9556 -155702.8241 299.1397 44.2026 76.9261 559882.1679 -5.4483 -5.3985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5975000 WRITING COORDINATES TO RESTART FILE AT STEP 5975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5976000 -145.026 57.3659 141.225 57.3651 -189.168 -10.2122 141.226 -10.2106 -108.102 GPRESSURE: 5976000 -67.6531 34.0752 167.944 16.2269 -192.393 -47.3591 174.634 0.941827 -90.7144 PRESSAVG: 5976000 -18.6517 -6.59692 22.4969 -6.5969 27.1203 -15.6639 22.4969 -15.6638 13.4127 GPRESSAVG: 5976000 -18.6328 -6.1555 22.8859 -6.6081 27.0129 -15.6859 22.3311 -15.6391 13.5443 TIMING: 5976000 CPU: 15666.6, 0.00266906/step Wall: 15666.6, 0.00266906/step, 2.98342 hours remaining, 208.589844 MB of memory in use. ENERGY: 5976000 667.2757 1878.1948 1844.2924 114.6049 -212969.7155 18071.2799 0.0000 0.0000 34441.7411 -155952.3267 298.1648 -190394.0678 -155860.0260 298.7390 -147.4318 -116.9202 562548.5248 7.2937 7.3081 LDB: ============= START OF LOAD BALANCING ============== 15670.7 LDB: ============== END OF LOAD BALANCING =============== 15670.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15670.7 LDB: ============= START OF LOAD BALANCING ============== 15670.9 LDB: Largest compute 5796 load 0.025268 is 21.1% of average load 0.119721 LDB: Average compute 0.001356 is 1.1% of average load 0.119721 LDB: TIME 15670.9 LOAD: AVG 0.119721 MAX 0.168383 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15670.9 LOAD: AVG 0.119721 MAX 0.168383 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 15670.9 LOAD: AVG 0.119721 MAX 0.168383 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15670.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15670.9 PRESSURE: 5977000 20.869 31.4837 -68.5159 31.4839 -104.286 63.5988 -68.5163 63.5984 68.9829 GPRESSURE: 5977000 52.9848 76.6193 -23.1946 35.7092 -61.1153 83.318 -51.3872 39.4851 88.0103 PRESSAVG: 5977000 19.8504 0.840335 -8.52875 0.840359 -10.5632 14.4565 -8.52875 14.4565 -24.0395 GPRESSAVG: 5977000 19.8502 0.91382 -8.51705 0.59035 -10.5303 14.7456 -8.77202 14.5208 -24.1611 TIMING: 5977000 CPU: 15669.2, 0.00259745/step Wall: 15669.2, 0.00259745/step, 2.90265 hours remaining, 208.386719 MB of memory in use. ENERGY: 5977000 613.5764 1912.7374 1820.9850 116.5714 -212662.8337 18060.0752 0.0000 0.0000 34340.0108 -155798.8775 297.2841 -190138.8883 -155706.5453 299.1555 -4.8113 26.6266 563316.9884 -4.9174 -4.9471 PRESSURE: 5978000 -113.666 -24.9735 32.0433 -24.974 -150.451 -21.2166 32.0436 -21.2173 -65.7578 GPRESSURE: 5978000 -58.3276 -111.192 67.6864 -14.5863 -112.495 -2.81325 51.5948 -79.6312 -48.6012 PRESSAVG: 5978000 9.7013 12.38 1.26668 12.38 -5.59451 -11.0192 1.26671 -11.0192 -6.77375 GPRESSAVG: 5978000 9.89572 11.9221 1.07096 12.9063 -5.52454 -10.9468 1.38644 -11.4868 -6.70077 TIMING: 5978000 CPU: 15671.8, 0.00257276/step Wall: 15671.8, 0.00257276/step, 2.87435 hours remaining, 208.386719 MB of memory in use. ENERGY: 5978000 641.6883 1880.9807 1809.0916 103.6899 -212646.0929 18054.9420 0.0000 0.0000 34538.7624 -155616.9380 299.0047 -190155.7003 -155511.5697 299.2853 -109.9583 -73.1412 564147.5040 -0.8890 -0.7765 PRESSURE: 5979000 -310.664 -172.246 96.0056 -172.246 -379.119 -23.483 96.0063 -23.4846 -387.529 GPRESSURE: 5979000 -258.633 -146.213 62.7768 -82.5855 -321.826 -2.43348 126.2 -45.1364 -397.288 PRESSAVG: 5979000 -0.0167442 -40.5265 -4.97275 -40.5265 9.95088 -8.32199 -4.97276 -8.32203 0.304767 GPRESSAVG: 5979000 0.180204 -40.1432 -4.56745 -40.8537 10.0146 -8.74615 -5.18915 -7.86224 0.153975 TIMING: 5979000 CPU: 15674.4, 0.00258413/step Wall: 15674.4, 0.00258413/step, 2.88633 hours remaining, 208.386719 MB of memory in use. ENERGY: 5979000 646.0542 1927.0823 1821.3529 110.9071 -212642.0039 17693.6436 0.0000 0.0000 34572.8117 -155870.1522 299.2995 -190442.9639 -155778.2048 299.2164 -359.1040 -325.9156 562832.9798 3.4130 3.4496 WRITING VELOCITIES TO RESTART FILE AT STEP 5980000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5980000 WRITING COORDINATES TO RESTART FILE AT STEP 5980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5980000 -222.597 -118.266 152.475 -118.266 36.0536 43.4347 152.474 43.4339 -10.7549 GPRESSURE: 5980000 -202.233 -131.046 155.529 -83.2825 124.692 33.0968 156.031 42.3008 -17.1281 PRESSAVG: 5980000 -25.635 -17.2625 17.2652 -17.2625 32.7566 -10.2268 17.2652 -10.2268 -7.46648 GPRESSAVG: 5980000 -25.3954 -17.05 17.1709 -17.1349 32.7195 -9.81653 17.5146 -10.6112 -7.4245 TIMING: 5980000 CPU: 15677, 0.00260082/step Wall: 15677, 0.00260082/step, 2.90425 hours remaining, 208.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5980000 668.8266 1901.7205 1824.2992 109.0535 -212907.2848 17953.8056 0.0000 0.0000 34633.5710 -155816.0085 299.8255 -190449.5796 -155714.6900 299.0068 -65.7663 -31.5565 560967.4256 -0.1150 -0.0334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5980000 LDB: ============= START OF LOAD BALANCING ============== 15681 LDB: ============== END OF LOAD BALANCING =============== 15681 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15681 LDB: ============= START OF LOAD BALANCING ============== 15681.3 LDB: Largest compute 5785 load 0.025792 is 21.5% of average load 0.119851 LDB: Average compute 0.001361 is 1.1% of average load 0.119851 LDB: TIME 15681.3 LOAD: AVG 0.119851 MAX 0.165974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 15681.3 LOAD: AVG 0.119851 MAX 0.165974 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 15681.3 LOAD: AVG 0.119851 MAX 0.165974 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 15681.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15681.3 PRESSURE: 5981000 -131.275 -15.3169 22.3922 -15.3164 -55.4169 199.388 22.3925 199.387 122.92 GPRESSURE: 5981000 -112.206 -27.7826 -10.1217 -26.9178 -35.5974 178.623 132.975 134.911 180.941 PRESSAVG: 5981000 7.51367 13.7319 12.7816 13.7319 -14.9158 -3.85498 12.7816 -3.85495 11.7355 GPRESSAVG: 5981000 7.29757 13.5687 12.9434 13.3786 -14.6354 -4.03912 12.7326 -3.14803 11.5816 TIMING: 5981000 CPU: 15679.6, 0.0025945/step Wall: 15679.6, 0.0025945/step, 2.89647 hours remaining, 209.101562 MB of memory in use. ENERGY: 5981000 622.0542 1878.5703 1812.5862 106.6883 -212629.5504 17949.8125 0.0000 0.0000 34450.6055 -155809.2334 298.2415 -190259.8389 -155709.3743 299.1635 -21.2574 11.0461 561020.8463 1.4445 1.4146 PRESSURE: 5982000 -57.0885 -75.6748 -7.3117 -75.6746 173.142 220.844 -7.31144 220.843 75.7277 GPRESSURE: 5982000 8.64305 -55.9208 -59.1848 -99.6124 139.908 227.359 20.0583 140.461 138.987 PRESSAVG: 5982000 5.77639 -41.6015 20.6252 -41.6015 -6.46098 6.63013 20.6252 6.63011 1.93679 GPRESSAVG: 5982000 5.71734 -41.4398 20.6219 -42.0176 -6.53811 6.4312 20.4295 6.79553 2.08684 TIMING: 5982000 CPU: 15682.2, 0.0025773/step Wall: 15682.2, 0.0025773/step, 2.87655 hours remaining, 209.304688 MB of memory in use. ENERGY: 5982000 640.8059 1914.6712 1820.5469 101.5093 -213109.8732 18297.5616 0.0000 0.0000 34332.3050 -156002.4734 297.2174 -190334.7784 -155909.4851 298.8693 63.9272 95.8462 561469.9294 0.4174 0.4220 PRESSURE: 5983000 -90.5726 -65.2829 -13.6074 -65.2842 -132.069 -36.4445 -13.607 -36.4454 -118.283 GPRESSURE: 5983000 -34.9773 -76.6868 19.0813 -66.4498 -112.465 -54.6645 21.2431 -22.6072 -86.7843 PRESSAVG: 5983000 -30.6763 11.4391 -9.53529 11.439 9.73745 5.48353 -9.53528 5.48354 20.4688 GPRESSAVG: 5983000 -30.9178 11.4349 -9.91752 11.4784 10.008 5.38798 -9.33047 5.59924 20.6369 TIMING: 5983000 CPU: 15684.8, 0.00259061/step Wall: 15684.8, 0.00259061/step, 2.89069 hours remaining, 209.304688 MB of memory in use. ENERGY: 5983000 653.6763 1878.8886 1841.3572 108.9781 -212606.7892 18035.3697 0.0000 0.0000 34209.9262 -155878.5931 296.1580 -190088.5193 -155787.5281 298.3478 -113.6413 -78.0755 566050.6914 -0.1567 -0.0910 PRESSURE: 5984000 104.942 -9.70608 215.881 -9.70601 3.06938 188.058 215.882 188.058 -64.1102 GPRESSURE: 5984000 148.11 -36.432 134.936 -28.7998 41.4491 169.391 128.091 298.449 -40.2677 PRESSAVG: 5984000 13.2021 -2.89615 26.3244 -2.89618 -4.38519 10.4685 26.3244 10.4685 6.96851 GPRESSAVG: 5984000 13.3817 -2.87307 26.7682 -3.04041 -4.58355 10.9743 25.7828 10.0515 6.87229 TIMING: 5984000 CPU: 15687.3, 0.00257842/step Wall: 15687.3, 0.00257842/step, 2.87637 hours remaining, 209.304688 MB of memory in use. ENERGY: 5984000 646.6610 1916.0120 1796.1489 112.3939 -212992.4371 18323.7245 0.0000 0.0000 34470.9645 -155726.5323 298.4178 -190197.4969 -155633.5514 299.0413 14.6338 49.7639 563517.0661 5.2618 5.2235 LDB: ============= START OF LOAD BALANCING ============== 15691.4 LDB: ============== END OF LOAD BALANCING =============== 15691.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15691.4 LDB: ============= START OF LOAD BALANCING ============== 15691.6 LDB: Largest compute 5785 load 0.025254 is 21.1% of average load 0.119698 LDB: Average compute 0.001353 is 1.1% of average load 0.119698 LDB: TIME 15691.6 LOAD: AVG 0.119698 MAX 0.165591 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.133 MB LDB: TIME 15691.6 LOAD: AVG 0.119698 MAX 0.165591 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.207 MB LDB: TIME 15691.6 LOAD: AVG 0.119698 MAX 0.165591 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.207 MB LDB: ============== END OF LOAD BALANCING =============== 15691.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15691.6 PRESSURE: 5985000 79.0566 40.3659 -130.411 40.3655 0.681365 -135.371 -130.411 -135.371 245.793 GPRESSURE: 5985000 142.53 33.6171 -97.7797 37.6886 35.7235 -134.241 -155.521 -120.507 246.07 PRESSAVG: 5985000 15.9996 -1.65259 -8.80967 -1.65254 0.133361 -20.5539 -8.8097 -20.5539 -13.2587 GPRESSAVG: 5985000 15.9385 -1.90812 -8.92969 -1.27788 -0.0208299 -20.8758 -8.27709 -20.4297 -13.003 TIMING: 5985000 CPU: 15689.9, 0.00259552/step Wall: 15689.9, 0.00259552/step, 2.89473 hours remaining, 208.589844 MB of memory in use. ENERGY: 5985000 633.8034 1910.8816 1832.7502 101.6641 -213363.4571 18595.6450 0.0000 0.0000 34483.9811 -155804.7317 298.5305 -190288.7128 -155704.1839 299.1791 108.5103 141.4414 563294.6476 0.9581 0.9716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5985000 WRITING COORDINATES TO RESTART FILE AT STEP 5985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5986000 -287.779 47.4414 -143.27 47.4413 21.879 53.9843 -143.271 53.984 -36.7811 GPRESSURE: 5986000 -260.703 -7.63074 -206.45 14.3663 47.0324 14.9378 -68.7523 69.0097 2.49917 PRESSAVG: 5986000 14.3399 0.725144 -15.9453 0.725165 -3.19339 -0.482248 -15.9453 -0.482266 -6.07083 GPRESSAVG: 5986000 14.3049 1.02851 -16.3891 0.74668 -2.9893 -0.717333 -16.0508 -0.379127 -6.18197 TIMING: 5986000 CPU: 15692.5, 0.00259929/step Wall: 15692.5, 0.00259929/step, 2.8982 hours remaining, 208.589844 MB of memory in use. ENERGY: 5986000 646.4204 1901.6718 1812.0859 89.3811 -212664.7048 17973.9667 0.0000 0.0000 34339.9335 -155901.2454 297.2834 -190241.1789 -155814.2172 298.8564 -100.8936 -70.3904 564063.2853 1.6919 1.7112 PRESSURE: 5987000 -81.3567 -67.9516 94.8511 -67.9511 -211.095 22.6556 94.851 22.6544 -141.318 GPRESSURE: 5987000 -65.3525 -84.498 49.6432 -2.73221 -176.658 56.9977 136.279 -39.4964 -88.4932 PRESSAVG: 5987000 -7.93674 26.6353 -23.7767 26.6352 -5.67256 -8.39338 -23.7767 -8.39342 -8.79161 GPRESSAVG: 5987000 -7.82077 26.9416 -23.7273 26.4588 -5.52646 -8.22603 -23.852 -8.8656 -8.74756 TIMING: 5987000 CPU: 15695.1, 0.00258004/step Wall: 15695.1, 0.00258004/step, 2.87603 hours remaining, 208.589844 MB of memory in use. ENERGY: 5987000 632.7775 1940.4010 1813.3052 100.0697 -213294.1684 18123.8993 0.0000 0.0000 34595.0803 -156088.6356 299.4923 -190683.7159 -155994.3783 298.5999 -144.5899 -110.1680 562055.6821 -7.4670 -7.3649 PRESSURE: 5988000 -174.58 20.223 -79.9808 20.2245 -34.0072 29.5812 -79.9816 29.5809 -229.47 GPRESSURE: 5988000 -112.852 -8.63575 -100.463 -9.41712 -41.4556 -20.8324 -162.889 57.4455 -186.331 PRESSAVG: 5988000 13.1082 11.1209 -6.3365 11.1209 23.6958 -2.29555 -6.33651 -2.29552 -22.0613 GPRESSAVG: 5988000 13.1324 11.0114 -6.43738 11.0872 23.6339 -2.24902 -6.68512 -2.49595 -22.1435 TIMING: 5988000 CPU: 15697.7, 0.00257884/step Wall: 15697.7, 0.00257884/step, 2.87397 hours remaining, 208.589844 MB of memory in use. ENERGY: 5988000 656.8298 1927.1686 1802.4998 110.4792 -213059.9953 18081.8192 0.0000 0.0000 34729.8631 -155751.3356 300.6591 -190481.1987 -155657.2069 299.0169 -146.0191 -113.5461 561751.1687 4.9142 4.8743 LDB: ============= START OF LOAD BALANCING ============== 15701.7 LDB: ============== END OF LOAD BALANCING =============== 15701.7 LDB: =============== DONE WITH MIGRATION ================ 15701.7 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15702 LDB: Largest compute 5796 load 0.025033 is 20.9% of average load 0.119785 LDB: Average compute 0.001357 is 1.1% of average load 0.119785 LDB: TIME 15702 LOAD: AVG 0.119785 MAX 0.169338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 15702 LOAD: AVG 0.119785 MAX 0.169338 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 15702 LOAD: AVG 0.119785 MAX 0.169338 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15702 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15702 PRESSURE: 5989000 2.95399 64.9399 -44.6603 64.9404 399.559 -111.63 -44.6612 -111.63 222.7 GPRESSURE: 5989000 94.8451 89.5222 50.0013 65.5331 388.197 -114.28 -42.8102 -74.6568 235.223 PRESSAVG: 5989000 -34.9094 0.056377 -12.9763 0.056371 -27.5182 19.584 -12.9763 19.584 57.7107 GPRESSAVG: 5989000 -34.6936 0.0228283 -12.8481 0.134184 -27.7072 19.6382 -13.0651 20.042 57.8678 TIMING: 5989000 CPU: 15700.3, 0.00258877/step Wall: 15700.3, 0.00258877/step, 2.88432 hours remaining, 209.671875 MB of memory in use. ENERGY: 5989000 645.2520 1867.6061 1826.3021 103.5218 -213510.8363 18516.8192 0.0000 0.0000 34620.7706 -155930.5645 299.7147 -190551.3351 -155844.9292 298.9281 208.4046 239.4218 560162.2088 -1.5723 -1.5110 PRESSURE: 5990000 -110.61 -50.3256 74.5639 -50.3256 -152.706 -140.568 74.5637 -140.568 -215.444 GPRESSURE: 5990000 -91.2496 -27.5388 78.8583 -108.228 -110.342 -225.842 99.3203 -225.716 -170.886 PRESSAVG: 5990000 -1.59753 17.6896 3.01119 17.6896 8.54116 -64.3708 3.01119 -64.3708 -5.41695 GPRESSAVG: 5990000 -1.78518 17.8109 3.30996 17.9655 8.62475 -64.8709 2.98361 -64.5584 -5.39655 TIMING: 5990000 CPU: 15702.9, 0.00257592/step Wall: 15702.9, 0.00257592/step, 2.86929 hours remaining, 209.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5990000 644.6177 1899.9013 1828.0272 107.6246 -212927.0017 17974.7759 0.0000 0.0000 34619.8071 -155852.2479 299.7063 -190472.0550 -155760.1170 298.8939 -159.5868 -124.1592 562641.1636 0.5089 0.4810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5990000 WRITING COORDINATES TO RESTART FILE AT STEP 5990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5991000 5.90699 -89.6398 -6.79296 -89.6408 -148.104 43.7444 -6.79263 43.7439 -351.162 GPRESSURE: 5991000 54.7645 -90.8837 -15.3983 -52.8642 -114.878 96.7962 50.2556 17.1133 -339.559 PRESSAVG: 5991000 -5.18613 3.8634 -0.682465 3.8634 6.81484 -16.6836 -0.682478 -16.6836 -21.8309 GPRESSAVG: 5991000 -5.50227 3.50087 -0.769309 3.64339 6.8633 -16.4439 -0.667951 -16.264 -21.7393 TIMING: 5991000 CPU: 15705.5, 0.00265086/step Wall: 15705.5, 0.00265086/step, 2.95203 hours remaining, 209.875000 MB of memory in use. ENERGY: 5991000 639.9029 1849.4317 1827.5263 114.9011 -212900.2054 18028.0999 0.0000 0.0000 34316.3614 -156123.9822 297.0794 -190440.3436 -156035.3050 298.4900 -164.4532 -133.2241 562650.4420 -6.7341 -6.7928 PRESSURE: 5992000 -99.4504 -130.125 -27.2562 -130.124 -121.845 -96.2166 -27.2564 -96.2165 -212.582 GPRESSURE: 5992000 -26.8121 -79.8363 39.3856 -68.5384 -134.499 -41.6774 -79.3959 -138.915 -169.508 PRESSAVG: 5992000 -10.3262 -52.3222 -34.7091 -52.3222 46.3252 -0.528095 -34.7091 -0.528131 -19.3642 GPRESSAVG: 5992000 -9.96748 -51.6149 -35.0138 -52.2553 46.2361 -0.407388 -34.484 -1.17106 -19.4735 TIMING: 5992000 CPU: 15708.1, 0.00258913/step Wall: 15708.1, 0.00258913/step, 2.88257 hours remaining, 209.875000 MB of memory in use. ENERGY: 5992000 643.8877 1854.1592 1807.5910 104.3528 -212525.4627 17974.8093 0.0000 0.0000 34557.3791 -155583.2835 299.1659 -190140.6627 -155488.5290 299.4389 -144.6261 -110.2730 561455.3509 5.5449 5.5984 LDB: ============= START OF LOAD BALANCING ============== 15712.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15712.1 LDB: =============== DONE WITH MIGRATION ================ 15712.1 LDB: ============= START OF LOAD BALANCING ============== 15712.4 LDB: Largest compute 5796 load 0.026302 is 22.0% of average load 0.119796 LDB: Average compute 0.001351 is 1.1% of average load 0.119796 LDB: TIME 15712.4 LOAD: AVG 0.119796 MAX 0.168869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 15712.4 LOAD: AVG 0.119796 MAX 0.168869 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: TIME 15712.4 LOAD: AVG 0.119796 MAX 0.168869 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15712.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15712.4 PRESSURE: 5993000 112.29 -8.85795 24.0248 -8.85801 45.6516 -34.2909 24.025 -34.2916 -98.8748 GPRESSURE: 5993000 98.257 -81.083 90.0044 41.6732 44.7276 -115.184 -41.7153 11.2507 -4.21488 PRESSAVG: 5993000 -35.9559 15.9404 -10.0694 15.9404 7.19936 -7.96759 -10.0694 -7.9676 26.4572 GPRESSAVG: 5993000 -36.1259 15.3928 -9.30509 16.0206 7.39433 -7.89183 -10.4405 -7.4869 26.5071 TIMING: 5993000 CPU: 15710.7, 0.00259794/step Wall: 15710.7, 0.00259794/step, 2.89165 hours remaining, 208.386719 MB of memory in use. ENERGY: 5993000 624.3603 1881.9745 1825.9747 107.2952 -213118.8236 18158.2468 0.0000 0.0000 34468.7248 -156052.2473 298.3984 -190520.9721 -155962.2708 299.1707 19.6889 46.2565 560778.4745 -0.7665 -0.7415 PRESSURE: 5994000 93.2053 51.1101 173.351 51.1103 21.489 -27.7796 173.351 -27.781 -27.5252 GPRESSURE: 5994000 204.575 15.88 156.377 99.539 -30.7867 -123.119 113.868 85.2333 14.7283 PRESSAVG: 5994000 -38.8008 11.2013 20.0805 11.2013 0.621811 -24.637 20.0805 -24.637 22.9968 GPRESSAVG: 5994000 -38.4214 11.1567 19.5308 11.4597 0.437775 -24.5293 20.1123 -24.6133 22.6652 TIMING: 5994000 CPU: 15713.3, 0.0025771/step Wall: 15713.3, 0.0025771/step, 2.86774 hours remaining, 208.589844 MB of memory in use. ENERGY: 5994000 643.2673 1902.0536 1815.5133 113.4215 -212894.3406 18219.7211 0.0000 0.0000 34299.9040 -155900.4599 296.9369 -190200.3639 -155814.1501 299.1324 29.0563 62.8390 562975.4758 -5.0607 -5.1061 PRESSURE: 5995000 -134.315 54.6241 -62.124 54.6232 -10.9907 160.925 -62.1241 160.925 -130.261 GPRESSURE: 5995000 -104.531 76.4387 -58.5596 90.8552 -13.419 198.171 -71.8656 131.084 -68.2493 PRESSAVG: 5995000 2.24183 -31.5765 21.9473 -31.5765 22.2538 -17.6903 21.9473 -17.6903 -28.2331 GPRESSAVG: 5995000 2.15612 -31.4787 22.3303 -31.8292 22.227 -17.8362 21.9964 -17.4839 -27.9996 TIMING: 5995000 CPU: 15715.8, 0.00258146/step Wall: 15715.8, 0.00258146/step, 2.87187 hours remaining, 208.589844 MB of memory in use. ENERGY: 5995000 638.5596 1942.0825 1829.6553 101.2447 -213094.2774 18035.1502 0.0000 0.0000 34588.1646 -155959.4205 299.4324 -190547.5851 -155865.0936 298.1894 -91.8554 -62.0663 562359.3745 -1.2458 -1.2055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5995000 WRITING COORDINATES TO RESTART FILE AT STEP 5995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5996000 148.098 1.2411 128.76 1.24091 33.9857 22.5102 128.761 22.5104 -78.1241 GPRESSURE: 5996000 152.599 30.2122 129.329 34.487 99.7263 83.772 140.993 -9.98666 -53.368 PRESSAVG: 5996000 21.265 0.031405 -1.24349 0.0314141 -0.361343 1.52877 -1.24353 1.52875 -8.99609 GPRESSAVG: 5996000 21.0998 0.0969254 -1.95333 -0.0839204 -0.0848611 1.71066 -1.15991 1.081 -8.93567 TIMING: 5996000 CPU: 15718.5, 0.00260255/step Wall: 15718.5, 0.00260255/step, 2.89462 hours remaining, 208.589844 MB of memory in use. ENERGY: 5996000 650.6132 1923.4383 1832.1404 108.7013 -213246.8480 18194.7886 0.0000 0.0000 34483.4862 -156053.6799 298.5262 -190537.1661 -155961.7430 298.3099 34.6531 66.3192 560664.1109 3.9692 4.0264 LDB: ============= START OF LOAD BALANCING ============== 15722.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15722.5 LDB: =============== DONE WITH MIGRATION ================ 15722.5 LDB: ============= START OF LOAD BALANCING ============== 15722.7 LDB: Largest compute 5796 load 0.026913 is 22.5% of average load 0.119757 LDB: Average compute 0.001347 is 1.1% of average load 0.119757 LDB: TIME 15722.7 LOAD: AVG 0.119757 MAX 0.169211 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15722.7 LOAD: AVG 0.119757 MAX 0.169211 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 15722.7 LOAD: AVG 0.119757 MAX 0.169211 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: ============== END OF LOAD BALANCING =============== 15722.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15722.7 PRESSURE: 5997000 -232.532 38.1751 -75.3993 38.1758 -149.415 -63.7736 -75.4003 -63.7725 -460.775 GPRESSURE: 5997000 -265.883 139.045 -98.066 26.1702 -74.8123 -45.7235 -47.5753 -96.0813 -422.954 PRESSAVG: 5997000 -28.411 -1.29926 37.1901 -1.29929 53.34 21.4576 37.1901 21.4576 -14.3644 GPRESSAVG: 5997000 -28.2195 -1.53429 37.5738 -1.48885 53.354 21.2046 37.2123 21.0308 -14.6037 TIMING: 5997000 CPU: 15721, 0.00259585/step Wall: 15721, 0.00259585/step, 2.88644 hours remaining, 208.386719 MB of memory in use. ENERGY: 5997000 643.0823 1911.7166 1804.2216 103.4951 -212765.8128 17937.2969 0.0000 0.0000 34498.4465 -155867.5538 298.6557 -190366.0004 -155761.7385 298.7258 -280.9073 -254.5499 563668.5740 3.5215 3.5103 PRESSURE: 5998000 -112.557 89.7681 -116.897 89.7675 38.4022 57.0188 -116.898 57.018 -55.3284 GPRESSURE: 5998000 -62.0437 112.32 -131.873 4.26887 41.3442 129.146 -126.071 0.81593 -20.6919 PRESSAVG: 5998000 -29.7111 -9.28445 -7.79011 -9.28446 24.2345 -0.951996 -7.79007 -0.951961 -6.1039 GPRESSAVG: 5998000 -29.7388 -9.15563 -7.7854 -8.82517 23.9234 -0.527959 -7.7681 -1.20828 -5.77885 TIMING: 5998000 CPU: 15723.6, 0.00258635/step Wall: 15723.6, 0.00258635/step, 2.87516 hours remaining, 208.386719 MB of memory in use. ENERGY: 5998000 619.8806 1931.0316 1808.4966 95.0169 -213037.9798 18168.6910 0.0000 0.0000 34499.4037 -155915.4594 298.6640 -190414.8631 -155822.1308 298.2785 -43.1611 -13.7971 562830.2619 -3.8602 -3.8647 PRESSURE: 5999000 -37.1767 210.133 -43.5896 210.132 -127.544 -17.5655 -43.5905 -17.5659 84.0993 GPRESSURE: 5999000 -18.6909 172.577 26.1295 264.93 -88.6235 -68.8774 -31.6392 12.5602 130.635 PRESSAVG: 5999000 -21.9878 16.8831 -2.85921 16.8831 8.99565 -7.84292 -2.85924 -7.84293 17.5876 GPRESSAVG: 5999000 -21.8454 16.948 -2.95497 16.8388 9.03232 -7.76273 -2.46933 -7.03598 17.3204 TIMING: 5999000 CPU: 15726.2, 0.00257878/step Wall: 15726.2, 0.00257878/step, 2.86603 hours remaining, 208.386719 MB of memory in use. ENERGY: 5999000 616.2439 1911.1713 1803.0217 97.1129 -212879.2210 18050.2564 0.0000 0.0000 34585.6148 -155815.7999 299.4103 -190401.4148 -155718.4085 298.4426 -26.8738 7.7736 560790.7489 1.5318 1.5024 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6000000 WRITING COORDINATES TO RESTART FILE AT STEP 6000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6000000 294.511 53.0745 -8.69701 53.0749 154.938 -18.6449 -8.69711 -18.6447 39.481 GPRESSURE: 6000000 320.908 -35.9851 81.6464 75.4357 218.725 -43.6266 -22.5717 -24.1992 39.7745 PRESSAVG: 6000000 -5.60262 -14.5807 4.787 -14.5807 9.75871 5.03726 4.787 5.03722 10.6368 GPRESSAVG: 6000000 -5.64207 -14.2383 5.33899 -14.6541 9.96769 5.1801 4.40627 4.52122 10.6544 TIMING: 6000000 CPU: 15728.8, 0.00259882/step Wall: 15728.8, 0.00259882/step, 2.88758 hours remaining, 208.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000000 623.5686 1898.1560 1821.3167 102.5772 -213454.3461 18646.6137 0.0000 0.0000 34517.6518 -155844.4622 298.8220 -190362.1140 -155748.0291 298.9374 162.9767 193.1357 563523.9120 4.9310 4.9934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000000 LDB: ============= START OF LOAD BALANCING ============== 15732.8 LDB: ============== END OF LOAD BALANCING =============== 15732.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15732.8 LDB: ============= START OF LOAD BALANCING ============== 15733.1 LDB: Largest compute 5796 load 0.025248 is 21.1% of average load 0.119838 LDB: Average compute 0.001349 is 1.1% of average load 0.119838 LDB: TIME 15733.1 LOAD: AVG 0.119838 MAX 0.169031 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15733.1 LOAD: AVG 0.119838 MAX 0.169031 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.973 MB LDB: TIME 15733.1 LOAD: AVG 0.119838 MAX 0.169031 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15733.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 15733.1 Info: useSync: 0 useProxySync: 0 PRESSURE: 6001000 -67.002 -54.7255 -34.5121 -54.7248 -144.321 -42.0876 -34.5115 -42.0882 -165.506 GPRESSURE: 6001000 -63.5388 -45.9202 -31.3192 -143.11 -98.5838 4.18542 -5.60218 -58.0457 -111.97 PRESSAVG: 6001000 -23.5613 -21.6353 0.172873 -21.6353 26.9003 -27.737 0.172862 -27.7371 -9.15105 GPRESSAVG: 6001000 -23.4225 -21.9672 -0.341192 -21.9951 26.6965 -27.537 0.291964 -27.9272 -9.19304 TIMING: 6001000 CPU: 15731.4, 0.00259852/step Wall: 15731.4, 0.00259852/step, 2.88653 hours remaining, 209.613281 MB of memory in use. ENERGY: 6001000 641.7962 1902.0768 1827.6185 109.3755 -212329.0140 17984.0808 0.0000 0.0000 34412.0105 -155452.0557 297.9074 -189864.0662 -155346.6434 299.5883 -125.6095 -91.3641 564256.4746 -1.9374 -1.9730 PRESSURE: 6002000 -242.641 -93.5572 -143.653 -93.5573 -143.646 203.316 -143.651 203.317 36.9612 GPRESSURE: 6002000 -246.607 -13.4959 -108.988 -184.447 -109.368 154.887 -227.758 238.274 96.8621 PRESSAVG: 6002000 47.9277 15.7184 5.71103 15.7184 -15.3706 -17.0837 5.71105 -17.0837 -25.6354 GPRESSAVG: 6002000 48.0969 15.1895 5.70137 16.194 -15.6905 -17.6777 5.62358 -16.9274 -25.6369 TIMING: 6002000 CPU: 15734, 0.00258015/step Wall: 15734, 0.00258015/step, 2.8654 hours remaining, 209.613281 MB of memory in use. ENERGY: 6002000 618.3576 1906.2076 1847.5849 101.0910 -212519.2875 17876.0219 0.0000 0.0000 34683.8231 -155486.2014 300.2605 -190170.0245 -155385.6778 299.7295 -116.4419 -86.3710 561744.0291 2.3072 2.2565 PRESSURE: 6003000 -45.3741 71.861 -273.291 71.8626 -209.219 -97.8813 -273.29 -97.8817 113.144 GPRESSURE: 6003000 -19.1833 83.1148 -275.159 96.408 -129.603 -113.402 -272.425 -139.671 108.862 PRESSAVG: 6003000 -29.3876 -2.37315 -21.2763 -2.37315 19.0822 13.612 -21.2763 13.612 17.9331 GPRESSAVG: 6003000 -29.8215 -2.0351 -20.7807 -3.12521 19.3022 13.4892 -21.368 13.6588 18.0887 TIMING: 6003000 CPU: 15736.6, 0.00257649/step Wall: 15736.6, 0.00257649/step, 2.86062 hours remaining, 209.613281 MB of memory in use. ENERGY: 6003000 646.0267 1856.5428 1830.6007 108.1367 -213267.7197 18269.5450 0.0000 0.0000 34619.0256 -155937.8423 299.6996 -190556.8680 -155843.3140 298.9901 -47.1498 -13.3083 562842.6729 2.5426 2.5231 PRESSURE: 6004000 169.786 41.8986 52.1538 41.8977 45.8406 -219.539 52.1522 -219.539 -51.6894 GPRESSURE: 6004000 244.751 77.9252 63.059 47.7075 40.4766 -190.347 52.0097 -355.425 -19.5858 PRESSAVG: 6004000 -28.0719 33.771 -21.2029 33.7711 23.0957 -15.9724 -21.2029 -15.9724 -1.55924 GPRESSAVG: 6004000 -27.7992 34.1653 -21.6091 34.2356 23.0263 -16.3511 -21.0969 -16.2647 -1.72297 TIMING: 6004000 CPU: 15739.1, 0.00257133/step Wall: 15739.1, 0.00257133/step, 2.85417 hours remaining, 209.613281 MB of memory in use. ENERGY: 6004000 641.5650 1892.1067 1865.3028 105.5980 -213289.8182 18349.3481 0.0000 0.0000 34697.0558 -155738.8419 300.3751 -190435.8976 -155642.1444 298.2845 54.6456 88.5472 560264.1748 -2.1785 -2.1653 LDB: ============= START OF LOAD BALANCING ============== 15743.2 LDB: ============== END OF LOAD BALANCING =============== 15743.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15743.2 LDB: ============= START OF LOAD BALANCING ============== 15743.4 LDB: Largest compute 5796 load 0.025539 is 21.3% of average load 0.119670 LDB: Average compute 0.001356 is 1.1% of average load 0.119670 LDB: TIME 15743.4 LOAD: AVG 0.11967 MAX 0.168463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 15743.4 LOAD: AVG 0.11967 MAX 0.168463 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: TIME 15743.4 LOAD: AVG 0.11967 MAX 0.168463 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15743.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15743.4 PRESSURE: 6005000 -25.4171 13.4517 2.54594 13.4522 129.955 -109.113 2.54523 -109.113 26.375 GPRESSURE: 6005000 16.8703 -63.063 109.359 30.346 148.855 -121.341 -14.221 -74.9147 56.4429 PRESSAVG: 6005000 18.063 32.9301 1.55134 32.9301 18.1495 -3.77512 1.55128 -3.77514 -14.0735 GPRESSAVG: 6005000 17.9896 32.4747 1.96032 32.869 18.079 -3.01657 1.8704 -3.80646 -14.315 TIMING: 6005000 CPU: 15741.7, 0.00259274/step Wall: 15741.7, 0.00259274/step, 2.87722 hours remaining, 209.871094 MB of memory in use. ENERGY: 6005000 620.5598 1922.9335 1812.7622 117.0497 -213036.9825 18117.2545 0.0000 0.0000 34691.0736 -155755.3492 300.3233 -190446.4228 -155658.9158 299.5528 43.6376 74.0561 560516.9120 7.3796 7.2512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6005000 WRITING COORDINATES TO RESTART FILE AT STEP 6005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6006000 14.0838 141.099 -40.6609 141.099 -86.1978 44.711 -40.66 44.7107 28.7226 GPRESSURE: 6006000 114.052 107.609 -81.3186 106.886 -122.381 51.6612 -34.8062 -30.594 55.0732 PRESSAVG: 6006000 23.112 7.30899 9.50719 7.30902 7.29409 12.097 9.50718 12.097 -19.854 GPRESSAVG: 6006000 23.1271 7.17154 9.6119 7.44776 7.42185 11.4332 9.11745 12.1145 -19.9314 TIMING: 6006000 CPU: 15744.7, 0.00296045/step Wall: 15744.7, 0.00296045/step, 3.28445 hours remaining, 209.941406 MB of memory in use. ENERGY: 6006000 653.2901 1910.3954 1820.8604 105.0500 -212902.7139 18216.4491 0.0000 0.0000 34390.2303 -155806.4386 297.7189 -190196.6689 -155714.8446 299.4110 -14.4638 15.5811 562702.9854 3.5173 3.5392 PRESSURE: 6007000 -66.7367 248.114 274.352 248.112 -126.832 -84.885 274.352 -84.8845 66.8926 GPRESSURE: 6007000 -15.8869 169.259 274.387 136.988 -137.715 -49.7264 211.401 -231.713 115.98 PRESSAVG: 6007000 -2.56467 -0.0718354 18.3424 -0.0718429 16.9528 -19.724 18.3424 -19.724 8.47106 GPRESSAVG: 6007000 -2.83348 0.553015 18.0832 -0.285586 16.8354 -19.4929 18.1734 -19.471 8.88421 TIMING: 6007000 CPU: 15747.3, 0.0025821/step Wall: 15747.3, 0.0025821/step, 2.86398 hours remaining, 209.941406 MB of memory in use. ENERGY: 6007000 630.2867 1945.7799 1836.7133 109.2833 -213245.5377 18341.7030 0.0000 0.0000 34628.2346 -155753.5370 299.7793 -190381.7716 -155650.0902 298.9751 -42.2255 -12.5406 562769.1628 7.6197 7.6287 PRESSURE: 6008000 -211.438 -24.9405 -40.9764 -24.9402 -299.736 198.67 -40.9766 198.672 -26.2352 GPRESSURE: 6008000 -192.398 61.2845 -85.2171 -29.5238 -274.988 129.012 59.816 167.096 37.1747 PRESSAVG: 6008000 14.8946 -26.5773 -13.0005 -26.5773 -0.853846 -10.9766 -13.0004 -10.9765 -15.87 GPRESSAVG: 6008000 14.8078 -26.7606 -13.0778 -26.5526 -0.770685 -10.8488 -12.6478 -11.1115 -16.127 TIMING: 6008000 CPU: 15749.9, 0.00257953/step Wall: 15749.9, 0.00257953/step, 2.86041 hours remaining, 209.941406 MB of memory in use. ENERGY: 6008000 645.1159 1883.7316 1816.8634 102.9804 -212458.7906 17808.4886 0.0000 0.0000 34383.4315 -155818.1792 297.6600 -190201.6106 -155717.4889 299.1463 -179.1367 -143.4038 563625.5079 -0.6097 -0.6966 LDB: ============= START OF LOAD BALANCING ============== 15753.9 LDB: ============== END OF LOAD BALANCING =============== 15753.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15753.9 LDB: ============= START OF LOAD BALANCING ============== 15754.1 LDB: Largest compute 5796 load 0.026831 is 22.4% of average load 0.119793 LDB: Average compute 0.001348 is 1.1% of average load 0.119793 LDB: TIME 15754.1 LOAD: AVG 0.119793 MAX 0.170629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 15754.1 LOAD: AVG 0.119793 MAX 0.170629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 15754.1 LOAD: AVG 0.119793 MAX 0.170629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: ============== END OF LOAD BALANCING =============== 15754.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15754.1 PRESSURE: 6009000 -100.211 -90.6133 20.0616 -90.6131 -37.2563 -66.8617 20.0623 -66.86 22.1623 GPRESSURE: 6009000 -46.9577 -86.7077 -16.276 -100.508 -30.961 24.8712 -101.221 -104.552 57.4488 PRESSAVG: 6009000 -1.95226 1.87783 4.10222 1.87782 -4.30886 2.14574 4.1022 2.14571 8.25763 GPRESSAVG: 6009000 -1.46325 1.6298 3.5541 1.9881 -4.52598 2.37621 4.18256 1.90236 8.06781 TIMING: 6009000 CPU: 15752.4, 0.00259546/step Wall: 15752.4, 0.00259546/step, 2.87735 hours remaining, 207.875000 MB of memory in use. ENERGY: 6009000 637.4937 1909.3631 1819.0454 108.4341 -212688.2898 18209.6122 0.0000 0.0000 34677.7286 -155326.6128 300.2078 -190004.3414 -155229.8438 299.8911 -38.4351 -6.8233 563344.7569 0.6655 0.6929 PRESSURE: 6010000 20.7153 -53.0708 -49.6688 -53.0703 -20.396 -28.7344 -49.6675 -28.7343 -14.4311 GPRESSURE: 6010000 108.549 -82.8087 -68.8232 -112.852 -8.88346 -9.55276 -108.73 -103.287 -21.1656 PRESSAVG: 6010000 -3.39874 -18.3746 21.606 -18.3746 -15.994 3.02312 21.606 3.02308 27.3493 GPRESSAVG: 6010000 -3.70784 -18.5686 21.676 -18.1745 -15.908 3.24422 21.7235 3.09102 27.6918 TIMING: 6010000 CPU: 15755, 0.00258207/step Wall: 15755, 0.00258207/step, 2.8618 hours remaining, 207.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6010000 623.6826 1971.0790 1846.4326 111.2394 -213160.8564 18341.8896 0.0000 0.0000 34696.5991 -155569.9341 300.3711 -190266.5332 -155459.9366 299.7434 -4.7039 26.1668 563345.6939 2.6522 2.6920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6010000 WRITING COORDINATES TO RESTART FILE AT STEP 6010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6011000 -39.5779 12.4981 -12.1636 12.4975 -253.915 35.5809 -12.1628 35.5808 -66.8411 GPRESSURE: 6011000 -38.539 43.7573 76.8159 -10.646 -189.37 86.0659 -95.5871 -16.4934 -29.4259 PRESSAVG: 6011000 17.9955 9.57663 -15.461 9.57663 -11.2535 -10.9439 -15.461 -10.9439 -3.67671 GPRESSAVG: 6011000 17.8899 9.5293 -15.5803 9.75977 -11.3728 -10.8255 -15.8964 -11.2202 -3.71563 TIMING: 6011000 CPU: 15757.6, 0.00260297/step Wall: 15757.6, 0.00260297/step, 2.88424 hours remaining, 207.875000 MB of memory in use. ENERGY: 6011000 689.5293 1879.8903 1821.5615 112.1994 -212635.5283 18100.4826 0.0000 0.0000 34483.7750 -155548.0902 298.5287 -190031.8651 -155461.5884 299.5436 -120.1114 -85.7783 563139.5869 1.0218 0.9338 PRESSURE: 6012000 123.514 1.6575 151.733 1.65737 -137.885 -53.6863 151.734 -53.6858 55.2142 GPRESSURE: 6012000 110.435 -68.5648 220.701 4.6439 -59.5128 -82.4316 108.769 -65.8345 77.6199 PRESSAVG: 6012000 -3.16442 -12.5862 -21.9259 -12.5863 -6.40972 -43.461 -21.9259 -43.461 -1.84245 GPRESSAVG: 6012000 -3.02462 -12.9652 -21.5053 -12.6396 -6.18035 -43.4059 -21.7916 -43.2602 -2.08524 TIMING: 6012000 CPU: 15760.2, 0.0025854/step Wall: 15760.2, 0.0025854/step, 2.86405 hours remaining, 207.875000 MB of memory in use. ENERGY: 6012000 670.4601 1875.1744 1842.7242 101.9512 -212680.0370 18220.6474 0.0000 0.0000 34520.2443 -155448.8354 298.8444 -189969.0797 -155349.0559 300.0878 13.6144 42.8472 562341.3020 -3.8055 -3.7634 LDB: ============= START OF LOAD BALANCING ============== 15764.2 LDB: ============== END OF LOAD BALANCING =============== 15764.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15764.2 LDB: ============= START OF LOAD BALANCING ============== 15764.5 LDB: Largest compute 5796 load 0.025994 is 21.7% of average load 0.119846 LDB: Average compute 0.001351 is 1.1% of average load 0.119846 LDB: TIME 15764.5 LOAD: AVG 0.119846 MAX 0.172502 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15764.5 LOAD: AVG 0.119846 MAX 0.172502 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 15764.5 LOAD: AVG 0.119846 MAX 0.172502 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 15764.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15764.5 PRESSURE: 6013000 188.747 -73.6561 132.759 -73.6552 -146.932 -29.819 132.758 -29.8185 -16.9523 GPRESSURE: 6013000 185.561 -108.256 77.9834 7.48644 -61.4263 -3.33372 190.978 -70.6595 7.41323 PRESSAVG: 6013000 -9.46908 12.4744 16.9577 12.4744 -26.3979 46.0475 16.9577 46.0475 28.7718 GPRESSAVG: 6013000 -9.42329 13.0605 16.9975 12.0036 -26.321 45.8817 17.0996 46.2981 28.8053 TIMING: 6013000 CPU: 15762.8, 0.00259842/step Wall: 15762.8, 0.00259842/step, 2.87775 hours remaining, 208.898438 MB of memory in use. ENERGY: 6013000 617.5967 1913.8143 1840.6481 111.3138 -212557.1724 17916.3593 0.0000 0.0000 34845.8975 -155311.5428 301.6636 -190157.4403 -155219.7185 300.1528 8.2876 43.8494 560837.9793 -2.3650 -2.3130 PRESSURE: 6014000 -21.9711 -23.0587 68.2901 -23.0578 -73.1116 -3.565 68.2891 -3.56628 -143.904 GPRESSURE: 6014000 61.712 -38.7673 107.848 -2.65793 -94.4259 24.2377 -4.86061 -42.3403 -100.417 PRESSAVG: 6014000 26.4465 8.10323 22.4913 8.10324 -25.0351 -5.00753 22.4913 -5.00752 -0.108273 GPRESSAVG: 6014000 26.4237 7.62285 22.3656 8.76026 -25.2447 -5.25729 22.6793 -4.64107 0.00181916 TIMING: 6014000 CPU: 15765.4, 0.00258701/step Wall: 15765.4, 0.00258701/step, 2.86439 hours remaining, 209.101562 MB of memory in use. ENERGY: 6014000 630.5544 1936.6721 1842.6270 114.4826 -212882.7172 18140.7517 0.0000 0.0000 34522.4512 -155695.1782 298.8635 -190217.6293 -155606.6388 299.6687 -79.6621 -44.3771 563604.4687 0.4344 0.3936 PRESSURE: 6015000 -293.064 33.2897 81.1739 33.2899 -164.074 118.038 81.1748 118.038 -43.3941 GPRESSURE: 6015000 -198.155 49.3233 -1.65588 47.649 -145.291 98.8201 190.873 129.161 -53.203 PRESSAVG: 6015000 22.4146 10.6661 -16.4377 10.6661 -24.4352 11.228 -16.4376 11.2281 0.382405 GPRESSAVG: 6015000 22.3197 10.9348 -16.478 10.4986 -24.3337 11.1259 -16.5329 10.9973 0.360473 TIMING: 6015000 CPU: 15768, 0.00258166/step Wall: 15768, 0.00258166/step, 2.85776 hours remaining, 209.101562 MB of memory in use. ENERGY: 6015000 668.1141 1908.3865 1820.3892 106.6309 -212648.3942 17853.8616 0.0000 0.0000 34788.2753 -155502.7366 301.1648 -190291.0119 -155401.6489 299.5512 -166.8441 -132.2161 561985.2674 -0.5461 -0.5512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6015000 WRITING COORDINATES TO RESTART FILE AT STEP 6015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6016000 187.539 -58.1634 -132.803 -58.1622 -53.0065 44.6084 -132.802 44.6091 -57.8377 GPRESSURE: 6016000 228.517 6.10899 -193.021 -77.0056 7.4358 51.1644 -55.1688 42.6572 -61.2571 PRESSAVG: 6016000 6.86649 5.00913 -5.00743 5.00915 -4.05261 11.9498 -5.00744 11.9498 -36.0786 GPRESSAVG: 6016000 6.6682 5.20669 -5.0751 5.03053 -3.73418 12.3411 -5.04396 11.5003 -36.4357 TIMING: 6016000 CPU: 15770.6, 0.0026026/step Wall: 15770.6, 0.0026026/step, 2.88021 hours remaining, 209.226562 MB of memory in use. ENERGY: 6016000 609.8104 1881.2617 1830.1727 108.2601 -212377.8673 17918.6192 0.0000 0.0000 34625.6753 -155404.0679 299.7571 -190029.7432 -155306.7889 300.0075 25.5649 58.2318 562172.9465 -11.0882 -11.1672 LDB: ============= START OF LOAD BALANCING ============== 15774.6 LDB: ============== END OF LOAD BALANCING =============== 15774.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15774.6 LDB: ============= START OF LOAD BALANCING ============== 15774.9 LDB: Largest compute 5796 load 0.025658 is 21.4% of average load 0.119813 LDB: Average compute 0.001344 is 1.1% of average load 0.119813 LDB: TIME 15774.9 LOAD: AVG 0.119813 MAX 0.172648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 15774.9 LOAD: AVG 0.119813 MAX 0.172648 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 15774.9 LOAD: AVG 0.119813 MAX 0.172648 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: ============== END OF LOAD BALANCING =============== 15774.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15774.9 PRESSURE: 6017000 -199.985 27.257 164.821 27.2565 159.789 51.7012 164.821 51.6992 -99.8963 GPRESSURE: 6017000 -155.749 77.9199 251.373 -0.121536 151.112 116.785 110.05 57.994 -34.1655 PRESSAVG: 6017000 5.39692 -13.3542 -12.5949 -13.3542 -10.9468 -30.6476 -12.595 -30.6476 -2.481 GPRESSAVG: 6017000 5.46947 -13.484 -12.2881 -13.2741 -11.0269 -30.6932 -13.0955 -30.6276 -2.28909 TIMING: 6017000 CPU: 15773.2, 0.00259006/step Wall: 15773.2, 0.00259006/step, 2.86562 hours remaining, 209.929688 MB of memory in use. ENERGY: 6017000 635.0618 1915.1493 1796.4611 108.7084 -212997.7267 18202.7628 0.0000 0.0000 34454.7583 -155884.8251 298.2775 -190339.5833 -155794.8599 299.5274 -46.6973 -12.9342 562340.9461 -2.6769 -2.6155 PRESSURE: 6018000 -90.6916 -17.1742 -7.7815 -17.1732 -250.686 26.825 -7.78076 26.8245 63.2158 GPRESSURE: 6018000 -102.845 -19.637 5.17275 -38.2483 -215.712 -65.2404 45.7199 -28.4785 138.5 PRESSAVG: 6018000 -3.48528 -18.5 27.9109 -18.5 -13.5796 9.08207 27.9109 9.08206 5.63755 GPRESSAVG: 6018000 -3.00943 -18.428 27.3956 -18.7147 -13.6667 9.16042 28.7977 9.00938 5.69205 TIMING: 6018000 CPU: 15775.8, 0.00258098/step Wall: 15775.8, 0.00258098/step, 2.85485 hours remaining, 209.929688 MB of memory in use. ENERGY: 6018000 621.6122 1888.0529 1809.5715 106.1479 -212672.0829 17841.7742 0.0000 0.0000 34328.8728 -156076.0515 297.1877 -190404.9243 -155982.1879 298.2710 -92.7206 -60.0192 560808.1643 -3.8091 -3.6614 PRESSURE: 6019000 -9.53568 -165.632 -102.422 -165.633 -83.0298 57.0202 -102.421 57.0209 -50.3889 GPRESSURE: 6019000 1.17426 -155.971 -77.4569 -145.292 -2.80765 73.3665 -62.5514 -55.3819 -34.4401 PRESSAVG: 6019000 31.6229 -14.6156 -5.62097 -14.6157 -0.355891 15.0422 -5.62097 15.0422 -26.3349 GPRESSAVG: 6019000 31.5833 -14.3378 -5.43817 -14.5196 -0.326884 14.9036 -5.44429 15.1987 -26.3175 TIMING: 6019000 CPU: 15778.3, 0.00258223/step Wall: 15778.3, 0.00258223/step, 2.85552 hours remaining, 209.929688 MB of memory in use. ENERGY: 6019000 649.7646 1905.4609 1853.0828 123.4187 -212858.7879 18165.8062 0.0000 0.0000 34372.1088 -155789.1459 297.5620 -190161.2547 -155693.0752 298.8409 -47.6515 -12.0245 563760.8337 1.6441 1.6463 PRESSURE: 6020000 66.2077 25.7366 92.2688 25.7362 1.01496 62.7979 92.27 62.7983 -133.868 GPRESSURE: 6020000 143.452 1.4629 184.566 40.2454 -24.4396 143.076 9.2378 48.8174 -93.2237 PRESSAVG: 6020000 -9.2328 18.269 -8.56047 18.269 20.4865 19.4045 -8.56045 19.4044 -16.8025 GPRESSAVG: 6020000 -9.31038 17.8287 -8.08893 18.2504 20.4145 19.5353 -9.40096 19.4985 -16.8581 TIMING: 6020000 CPU: 15780.9, 0.00258084/step Wall: 15780.9, 0.00258084/step, 2.85326 hours remaining, 209.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6020000 614.3828 1906.0166 1846.6882 104.6596 -213194.8438 18321.4920 0.0000 0.0000 34391.9484 -156009.6562 297.7337 -190401.6046 -155927.2982 298.9384 -22.2150 8.5961 561891.5867 -1.8496 -1.9180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6020000 WRITING COORDINATES TO RESTART FILE AT STEP 6020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15785.1 LDB: ============== END OF LOAD BALANCING =============== 15785.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15785.1 LDB: ============= START OF LOAD BALANCING ============== 15785.3 LDB: Largest compute 5796 load 0.025617 is 21.4% of average load 0.119747 LDB: Average compute 0.001348 is 1.1% of average load 0.119747 LDB: TIME 15785.3 LOAD: AVG 0.119747 MAX 0.167725 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 15785.3 LOAD: AVG 0.119747 MAX 0.167725 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 15785.3 LOAD: AVG 0.119747 MAX 0.167725 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 15785.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15785.3 PRESSURE: 6021000 -65.5009 -15.2239 117.44 -15.2229 -117.323 -65.4818 117.442 -65.4828 133.166 GPRESSURE: 6021000 -40.8738 4.42135 114.198 -82.4733 -82.5366 15.7932 100.523 -157.829 160.734 PRESSAVG: 6021000 -17.8371 -1.41779 0.353466 -1.41783 12.0594 -7.12212 0.353467 -7.12209 11.1875 GPRESSAVG: 6021000 -17.6785 -1.27559 -0.484721 -1.22379 12.0369 -7.54296 1.404 -6.98841 11.2791 TIMING: 6021000 CPU: 15783.6, 0.00270276/step Wall: 15783.6, 0.00270276/step, 2.98731 hours remaining, 209.410156 MB of memory in use. ENERGY: 6021000 628.8545 1851.5800 1833.3344 108.9771 -213130.6445 18177.1680 0.0000 0.0000 34388.9913 -156141.7391 297.7081 -190530.7304 -156048.3376 297.8185 -16.5527 12.4413 560562.0108 1.8033 1.8792 PRESSURE: 6022000 77.1332 53.1101 -78.318 53.111 35.8484 139.988 -78.3176 139.989 20.6149 GPRESSURE: 6022000 135.051 69.2033 -51.594 88.5363 37.9845 219.535 -53.1951 119.065 65.4375 PRESSAVG: 6022000 -12.7582 -22.3251 -25.7812 -22.3251 -9.15917 16.5277 -25.7812 16.5277 18.6312 GPRESSAVG: 6022000 -12.8159 -22.2366 -25.1614 -22.3872 -8.76725 17.224 -26.3661 16.0034 18.5069 TIMING: 6022000 CPU: 15786.2, 0.00258491/step Wall: 15786.2, 0.00258491/step, 2.85632 hours remaining, 209.613281 MB of memory in use. ENERGY: 6022000 611.2525 1884.5236 1832.9762 106.0022 -212962.2693 18215.7685 0.0000 0.0000 34455.2516 -155856.4947 298.2818 -190311.7463 -155769.4073 298.0959 44.5321 79.4909 561860.9327 -1.0954 -1.0254 PRESSURE: 6023000 25.5415 95.7291 -71.8317 95.7299 13.8495 61.7286 -71.8318 61.7266 -67.8538 GPRESSURE: 6023000 35.3963 123.327 -53.1906 75.6601 10.3092 37.3086 -25.1916 3.90827 37.3422 PRESSAVG: 6023000 14.6706 -20.8681 -13.6913 -20.8681 -23.896 12.6443 -13.6913 12.6443 28.0297 GPRESSAVG: 6023000 14.7687 -21.1176 -14.1425 -20.5511 -24.0106 12.4181 -13.3328 12.5241 27.8425 TIMING: 6023000 CPU: 15788.8, 0.00258687/step Wall: 15788.8, 0.00258687/step, 2.85778 hours remaining, 209.613281 MB of memory in use. ENERGY: 6023000 635.4459 1912.9928 1828.9583 103.9993 -213373.4656 18276.4133 0.0000 0.0000 34498.0374 -156117.6187 298.6522 -190615.6561 -156027.8035 298.5125 -9.4876 27.6826 562534.8523 6.2681 6.2002 PRESSURE: 6024000 31.4651 123.684 17.4134 123.684 -201.506 -71.3911 17.4134 -71.3905 -227.552 GPRESSURE: 6024000 18.9773 118.265 114.867 152.973 -174.485 -106.196 -45.7821 31.224 -142.194 PRESSAVG: 6024000 20.0976 -15.9247 25.6418 -15.9246 -6.34348 25.6241 25.6418 25.6241 0.191064 GPRESSAVG: 6024000 20.0818 -15.9061 26.1722 -16.1502 -6.62627 25.3533 25.1155 26.189 0.410471 TIMING: 6024000 CPU: 15791.4, 0.00257918/step Wall: 15791.4, 0.00257918/step, 2.84856 hours remaining, 209.613281 MB of memory in use. ENERGY: 6024000 643.6776 1920.4854 1795.4575 111.2856 -212816.7957 17846.5254 0.0000 0.0000 34520.4525 -155978.9117 298.8462 -190499.3641 -155885.0677 298.2981 -132.5310 -99.2341 562788.6688 4.6484 4.6220 LDB: ============= START OF LOAD BALANCING ============== 15795.4 LDB: ============== END OF LOAD BALANCING =============== 15795.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15795.4 LDB: ============= START OF LOAD BALANCING ============== 15795.7 LDB: Largest compute 5796 load 0.025844 is 21.6% of average load 0.119815 LDB: Average compute 0.001349 is 1.1% of average load 0.119815 LDB: TIME 15795.7 LOAD: AVG 0.119815 MAX 0.167785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.703 MB LDB: TIME 15795.7 LOAD: AVG 0.119815 MAX 0.167785 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: TIME 15795.7 LOAD: AVG 0.119815 MAX 0.167785 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: ============== END OF LOAD BALANCING =============== 15795.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15795.7 PRESSURE: 6025000 189.785 199.436 -226.147 199.436 100.824 -110.338 -226.147 -110.337 -70.2882 GPRESSURE: 6025000 164.707 73.8606 -214.936 264.095 232.386 -104.547 -123.962 -87.7532 -75.7323 PRESSAVG: 6025000 12.6802 37.569 -31.1382 37.569 25.9486 -13.1843 -31.1382 -13.1844 -25.3398 GPRESSAVG: 6025000 12.5799 37.5655 -31.3924 37.5681 26.0304 -13.0324 -31.1029 -13.3868 -25.3718 TIMING: 6025000 CPU: 15794, 0.00259687/step Wall: 15794, 0.00259687/step, 2.86738 hours remaining, 209.613281 MB of memory in use. ENERGY: 6025000 643.4853 1937.2129 1848.7645 112.0914 -213501.1420 18340.7906 0.0000 0.0000 34621.5769 -155997.2202 299.7217 -190618.7971 -155901.4803 298.5566 73.4405 107.1202 561347.4601 4.4297 4.4128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6025000 WRITING COORDINATES TO RESTART FILE AT STEP 6025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6026000 0.925551 -10.2004 -11.307 -10.1997 168.482 -27.5631 -11.3065 -27.5634 227.721 GPRESSURE: 6026000 48.0211 -20.1977 -74.7056 16.4417 222.577 -36.9483 74.591 12.8116 218.159 PRESSAVG: 6026000 -25.3792 -21.727 1.10825 -21.727 42.8808 11.724 1.10826 11.724 -30.3616 GPRESSAVG: 6026000 -25.1412 -21.6466 1.28976 -22.0873 42.7098 11.5703 1.54101 12.4698 -30.5832 TIMING: 6026000 CPU: 15796.6, 0.00265738/step Wall: 15796.6, 0.00265738/step, 2.93346 hours remaining, 209.738281 MB of memory in use. ENERGY: 6026000 607.7772 1947.2120 1817.6067 124.9258 -213042.2716 18307.0547 0.0000 0.0000 34618.8836 -155618.8116 299.6983 -190237.6952 -155528.7681 298.8408 132.3762 162.9191 562279.1232 -4.2867 -4.3382 PRESSURE: 6027000 41.1784 34.6757 94.4448 34.6754 40.2367 12.8462 94.4435 12.8465 257.965 GPRESSURE: 6027000 46.1688 -83.9156 -5.29779 50.706 50.9996 19.7765 167.454 -7.86772 345.157 PRESSAVG: 6027000 6.89855 -25.9371 1.68987 -25.9371 28.3909 -7.02049 1.68981 -7.02052 -40.823 GPRESSAVG: 6027000 6.73622 -25.8168 1.45937 -25.9252 28.4178 -6.98522 1.2902 -7.10549 -40.6628 TIMING: 6027000 CPU: 15799.2, 0.00257756/step Wall: 15799.2, 0.00257756/step, 2.84462 hours remaining, 209.738281 MB of memory in use. ENERGY: 6027000 642.2184 1873.0536 1825.0393 106.6993 -213218.0689 18408.5434 0.0000 0.0000 34363.1810 -155999.3338 297.4847 -190362.5148 -155906.9733 298.7584 113.1266 147.4416 560586.3063 -1.8445 -1.8363 PRESSURE: 6028000 33.7199 -76.2952 67.2071 -76.296 -53.0774 -154.501 67.2069 -154.501 153.904 GPRESSURE: 6028000 52.0736 -48.9699 30.2603 -34.8187 -1.62115 -172.866 122.621 -138.37 180.464 PRESSAVG: 6028000 36.2009 -14.895 29.4307 -14.895 -30.4361 -0.546803 29.4307 -0.54682 4.52164 GPRESSAVG: 6028000 36.3008 -14.8853 28.9641 -14.5025 -30.2912 -0.209812 29.3796 -0.926066 4.44027 TIMING: 6028000 CPU: 15801.8, 0.00257847/step Wall: 15801.8, 0.00257847/step, 2.84491 hours remaining, 209.738281 MB of memory in use. ENERGY: 6028000 629.0937 1873.5752 1842.2109 106.2798 -213419.8183 18207.8520 0.0000 0.0000 34548.8428 -156211.9639 299.0920 -190760.8067 -156116.4329 298.2192 44.8488 76.9722 560096.9919 3.4288 3.4833 LDB: ============= START OF LOAD BALANCING ============== 15805.8 LDB: ============== END OF LOAD BALANCING =============== 15805.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15805.8 LDB: ============= START OF LOAD BALANCING ============== 15806.1 LDB: Largest compute 5785 load 0.026032 is 21.7% of average load 0.119840 LDB: Average compute 0.001350 is 1.1% of average load 0.119840 LDB: TIME 15806.1 LOAD: AVG 0.11984 MAX 0.16548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 15806.1 LOAD: AVG 0.11984 MAX 0.16548 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 15806.1 LOAD: AVG 0.11984 MAX 0.16548 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: ============== END OF LOAD BALANCING =============== 15806.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15806.1 PRESSURE: 6029000 97.9549 -127.955 22.3501 -127.953 43.0932 -39.224 22.349 -39.2248 56.27 GPRESSURE: 6029000 108.813 -76.8345 44.2656 -110.98 145.25 -10.8064 4.63761 -14.1077 37.3911 PRESSAVG: 6029000 6.82227 -25.9138 -0.892639 -25.9138 6.95719 -15.6048 -0.892606 -15.6049 -4.53077 GPRESSAVG: 6029000 6.82981 -25.9822 -0.0276649 -26.0549 6.79106 -15.8124 -1.08984 -15.6445 -4.32031 TIMING: 6029000 CPU: 15804.4, 0.0025898/step Wall: 15804.4, 0.0025898/step, 2.85669 hours remaining, 210.437500 MB of memory in use. ENERGY: 6029000 621.2204 1863.1794 1842.2400 110.4069 -213265.2875 18366.7494 0.0000 0.0000 34406.1157 -156055.3759 297.8564 -190461.4916 -155968.7414 297.7970 65.7727 97.1513 562670.4339 3.0829 3.1002 PRESSURE: 6030000 -168.761 -50.8106 78.1557 -50.8101 109.468 98.7083 78.1569 98.7096 -128.629 GPRESSURE: 6030000 -142.866 -85.8531 113.96 -21.1675 140.766 60.1202 12.1457 95.2738 -109.781 PRESSAVG: 6030000 -2.20408 13.6805 16.6531 13.6805 6.2069 1.41441 16.6531 1.41441 -2.97019 GPRESSAVG: 6030000 -2.04516 13.4334 16.4025 13.577 6.31972 1.41537 16.4425 1.41105 -3.30697 TIMING: 6030000 CPU: 15807, 0.002584/step Wall: 15807, 0.002584/step, 2.84958 hours remaining, 210.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6030000 646.1051 1904.2062 1817.6320 103.5507 -212452.6273 17883.1372 0.0000 0.0000 34639.0872 -155458.9088 299.8732 -190097.9960 -155370.4531 299.4485 -62.6407 -37.2936 563264.1946 0.3442 0.3225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6030000 WRITING COORDINATES TO RESTART FILE AT STEP 6030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6031000 192.683 -128.585 -74.3748 -128.583 5.02285 94.4942 -74.3749 94.4925 -81.2702 GPRESSURE: 6031000 226.089 -136.48 114.547 -49.63 8.76442 65.8802 -155.345 53.4219 -33.7703 PRESSAVG: 6031000 6.22711 -9.44066 -9.02472 -9.44066 -37.6237 10.6043 -9.02469 10.6042 39.1991 GPRESSAVG: 6031000 6.18936 -9.40992 -9.31775 -9.379 -37.8997 10.7405 -8.54552 10.7292 39.3224 TIMING: 6031000 CPU: 15809.6, 0.00260579/step Wall: 15809.6, 0.00260579/step, 2.87288 hours remaining, 210.562500 MB of memory in use. ENERGY: 6031000 661.7332 1881.5051 1822.3658 107.4772 -213406.2878 18291.5853 0.0000 0.0000 34585.5011 -156056.1202 299.4093 -190641.6212 -155964.3763 299.1888 38.8119 67.0276 558882.2708 2.6009 2.5374 PRESSURE: 6032000 -473.909 -53.5834 5.59751 -53.5829 -216.308 19.7765 5.59743 19.7758 -159.394 GPRESSURE: 6032000 -466.493 -6.2859 25.3177 -99.9015 -181.386 -60.2232 2.70152 81.8041 -92.9821 PRESSAVG: 6032000 18.1596 -22.3862 2.86813 -22.3862 -24.3866 21.5196 2.86812 21.5196 10.6603 GPRESSAVG: 6032000 18.0658 -22.3636 2.8562 -22.6074 -24.4579 21.3053 2.80414 21.6138 10.8206 TIMING: 6032000 CPU: 15812.2, 0.00258657/step Wall: 15812.2, 0.00258657/step, 2.85097 hours remaining, 210.562500 MB of memory in use. ENERGY: 6032000 601.0117 1884.1731 1834.1174 100.9135 -212776.9049 17740.2351 0.0000 0.0000 34484.0250 -156132.4291 298.5309 -190616.4541 -156046.4951 298.3585 -283.2038 -246.9536 560616.6252 1.4778 1.4762 LDB: ============= START OF LOAD BALANCING ============== 15816.2 LDB: ============== END OF LOAD BALANCING =============== 15816.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15816.2 LDB: ============= START OF LOAD BALANCING ============== 15816.4 LDB: Largest compute 5796 load 0.026682 is 22.3% of average load 0.119690 LDB: Average compute 0.001346 is 1.1% of average load 0.119690 LDB: TIME 15816.4 LOAD: AVG 0.11969 MAX 0.169309 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.375 MB LDB: TIME 15816.4 LOAD: AVG 0.11969 MAX 0.169309 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.375 MB LDB: TIME 15816.4 LOAD: AVG 0.11969 MAX 0.169309 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.375 MB LDB: ============== END OF LOAD BALANCING =============== 15816.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15816.5 PRESSURE: 6033000 -91.9947 -15.6624 69.2923 -15.6612 -161.012 -12.8355 69.2926 -12.8371 -205.248 GPRESSURE: 6033000 -40.3186 -10.4405 98.5239 -105.188 -132.676 -105.54 119.552 -28.5588 -194.375 PRESSAVG: 6033000 -31.7704 21.0552 22.9486 21.0552 8.94376 18.5956 22.9486 18.5956 29.8175 GPRESSAVG: 6033000 -31.7576 21.1176 23.3026 20.9148 8.89873 18.6679 22.4367 18.712 29.7444 TIMING: 6033000 CPU: 15814.8, 0.00260138/step Wall: 15814.8, 0.00260138/step, 2.86657 hours remaining, 209.804688 MB of memory in use. ENERGY: 6033000 618.9396 1855.1230 1829.2712 116.2050 -213017.4101 18085.2360 0.0000 0.0000 34541.6760 -155970.9593 299.0299 -190512.6353 -155875.8782 298.1290 -152.7516 -122.4562 562149.1592 2.3303 2.2952 PRESSURE: 6034000 -88.3682 1.87794 -58.5563 1.87939 -61.9644 168.107 -58.5573 168.106 -161.082 GPRESSURE: 6034000 -81.0022 48.5252 -3.20497 -57.4647 -60.5431 200.25 -140.238 69.0725 -68.5308 PRESSAVG: 6034000 33.8032 -1.07525 -2.48643 -1.0752 -0.976361 9.69806 -2.48647 9.69808 -14.9882 GPRESSAVG: 6034000 33.8907 -1.21306 -2.48288 -0.762289 -0.652583 10.0126 -2.25123 9.75421 -15.1084 TIMING: 6034000 CPU: 15817.3, 0.00258428/step Wall: 15817.3, 0.00258428/step, 2.84702 hours remaining, 209.804688 MB of memory in use. ENERGY: 6034000 647.1291 1866.4959 1851.8044 119.4043 -212860.4383 17976.1889 0.0000 0.0000 34393.5507 -156005.8649 297.7476 -190399.4157 -155914.0998 298.3500 -103.8050 -70.0254 561695.8182 5.9462 6.0432 PRESSURE: 6035000 337.958 124.843 49.7587 124.844 245.341 91.9151 49.7582 91.9142 302.833 GPRESSURE: 6035000 314.503 182.084 41.3726 134.874 341.672 97.3944 51.8561 162.372 332.271 PRESSAVG: 6035000 12.2224 3.88114 -5.36531 3.88119 15.1014 -12.5806 -5.36535 -12.5806 -28.1687 GPRESSAVG: 6035000 12.2444 4.19473 -5.8912 4.21543 14.9007 -12.8926 -4.89384 -12.4679 -28.1522 TIMING: 6035000 CPU: 15819.9, 0.00258912/step Wall: 15819.9, 0.00258912/step, 2.85163 hours remaining, 209.804688 MB of memory in use. ENERGY: 6035000 637.6871 1932.9081 1806.1541 106.5002 -212637.0798 18379.2834 0.0000 0.0000 34633.1118 -155141.4351 299.8215 -189774.5469 -155053.1074 299.9934 295.3776 329.4822 561161.9341 -0.2816 -0.3357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6035000 WRITING COORDINATES TO RESTART FILE AT STEP 6035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6036000 230.871 -60.2796 71.3822 -60.2797 -242.754 49.0403 71.3819 49.0394 -32.9868 GPRESSURE: 6036000 247.02 -154.914 117.79 -27.9111 -157.559 78.0444 68.342 15.6975 -19.4213 PRESSAVG: 6036000 -32.0154 -10.6706 2.94154 -10.6706 -15.9826 -0.759412 2.94154 -0.759456 25.644 GPRESSAVG: 6036000 -31.9948 -10.8681 3.17319 -10.7974 -15.6024 -0.536631 3.16485 -1.10259 25.3739 TIMING: 6036000 CPU: 15822.6, 0.00269093/step Wall: 15822.6, 0.00269093/step, 2.96301 hours remaining, 209.804688 MB of memory in use. ENERGY: 6036000 614.5781 1840.5018 1835.3512 98.6022 -212751.7848 18228.6607 0.0000 0.0000 34391.5413 -155742.5494 297.7302 -190134.0907 -155647.0931 299.8793 -14.9566 23.3466 562866.6928 -7.4513 -7.4078 LDB: ============= START OF LOAD BALANCING ============== 15826.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15826.6 LDB: =============== DONE WITH MIGRATION ================ 15826.6 LDB: ============= START OF LOAD BALANCING ============== 15826.9 LDB: Largest compute 5796 load 0.026162 is 21.9% of average load 0.119731 LDB: Average compute 0.001351 is 1.1% of average load 0.119731 LDB: TIME 15826.9 LOAD: AVG 0.119731 MAX 0.171904 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 15826.9 LOAD: AVG 0.119731 MAX 0.171904 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.875 MB LDB: TIME 15826.9 LOAD: AVG 0.119731 MAX 0.171904 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.875 MB LDB: ============== END OF LOAD BALANCING =============== 15826.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15826.9 PRESSURE: 6037000 25.0842 59.3893 44.4336 59.3896 -191.956 52.8071 44.4341 52.8072 -146.52 GPRESSURE: 6037000 23.9491 107.892 64.545 57.7719 -101.071 22.5132 117.78 125.531 -147.689 PRESSAVG: 6037000 12.7379 -0.339566 1.22924 -0.339563 -26.6234 -8.15122 1.22925 -8.15115 20.6711 GPRESSAVG: 6037000 12.9237 -0.594306 1.18279 -0.499791 -27.0103 -8.18189 0.982351 -7.81905 20.9703 TIMING: 6037000 CPU: 15825.2, 0.00260412/step Wall: 15825.2, 0.00260412/step, 2.86671 hours remaining, 209.410156 MB of memory in use. ENERGY: 6037000 643.7854 1839.6575 1851.5131 97.9270 -212483.9851 17848.9141 0.0000 0.0000 34560.8583 -155641.3296 299.1960 -190202.1880 -155550.9489 299.0620 -104.4640 -74.9370 563008.6163 2.2619 2.2946 PRESSURE: 6038000 -56.9911 80.4101 42.7385 80.4105 -139.505 -96.8295 42.7388 -96.8294 430.023 GPRESSURE: 6038000 -20.4611 115.74 28.4907 79.0826 -136.465 -65.4292 33.7601 -38.1355 481.22 PRESSAVG: 6038000 7.30601 -5.46362 11.1395 -5.4636 6.60125 -26.8904 11.1395 -26.8904 -18.9787 GPRESSAVG: 6038000 7.45603 -5.40104 11.1267 -5.16725 6.78946 -27.0423 10.7546 -26.8069 -19.1368 TIMING: 6038000 CPU: 15827.8, 0.00258883/step Wall: 15827.8, 0.00258883/step, 2.84915 hours remaining, 209.613281 MB of memory in use. ENERGY: 6038000 640.2670 1932.0664 1820.8709 103.2068 -212852.5883 18307.0299 0.0000 0.0000 34661.6441 -155387.5032 300.0685 -190049.1473 -155296.0056 299.4038 77.8422 108.0980 562085.9536 -1.6905 -1.6305 PRESSURE: 6039000 -270.304 -11.099 -57.4573 -11.0986 -87.9364 135.214 -57.458 135.213 26.0288 GPRESSURE: 6039000 -235.876 -62.4039 -62.1168 25.3448 -57.4376 61.06 -79.9228 186.528 48.5026 PRESSAVG: 6039000 16.5575 3.45802 -33.2113 3.45804 -16.7679 -18.3463 -33.2113 -18.3463 2.848 GPRESSAVG: 6039000 16.6713 3.28349 -32.9728 3.04139 -16.6898 -18.0514 -32.9335 -18.6956 2.72088 TIMING: 6039000 CPU: 15830.4, 0.00258936/step Wall: 15830.4, 0.00258936/step, 2.84902 hours remaining, 209.613281 MB of memory in use. ENERGY: 6039000 657.2942 1852.5599 1813.4102 105.8208 -212838.3748 18061.3325 0.0000 0.0000 34583.8004 -155764.1568 299.3946 -190347.9572 -155671.5929 299.6377 -110.7372 -81.6037 560926.7427 0.8792 0.9008 PRESSURE: 6040000 151.461 -21.6169 180.127 -21.6171 65.4304 -112.397 180.126 -112.397 -22.6113 GPRESSURE: 6040000 260.073 5.34639 143.95 -50.6217 116.508 -132.621 179.192 -127.065 -78.9604 PRESSAVG: 6040000 2.54045 -2.66959 -8.45407 -2.66963 -32.9288 -4.35183 -8.45408 -4.35186 35.8344 GPRESSAVG: 6040000 2.55209 -2.91321 -8.65563 -2.46811 -32.9866 -4.51342 -8.43111 -4.27164 35.7618 TIMING: 6040000 CPU: 15833, 0.00258636/step Wall: 15833, 0.00258636/step, 2.845 hours remaining, 209.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6040000 660.8655 1874.5416 1803.7274 113.3432 -212785.3315 18210.6803 0.0000 0.0000 34589.4614 -155532.7121 299.4436 -190122.1735 -155439.1969 299.3047 64.7601 99.2066 561061.2693 1.8153 1.7758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6040000 WRITING COORDINATES TO RESTART FILE AT STEP 6040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15837 LDB: ============== END OF LOAD BALANCING =============== 15837 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15837 LDB: ============= START OF LOAD BALANCING ============== 15837.3 LDB: Largest compute 5796 load 0.025697 is 21.4% of average load 0.119805 LDB: Average compute 0.001339 is 1.1% of average load 0.119805 LDB: TIME 15837.3 LOAD: AVG 0.119805 MAX 0.173517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 15837.3 LOAD: AVG 0.119805 MAX 0.173517 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 15837.3 LOAD: AVG 0.119805 MAX 0.173517 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15837.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15837.3 PRESSURE: 6041000 -304.329 65.7261 -75.9596 65.7256 -146.847 -136.397 -75.9595 -136.397 37.0574 GPRESSURE: 6041000 -231.653 68.627 13.7533 3.41714 -174.914 -198.362 -78.7615 -123.114 99.5935 PRESSAVG: 6041000 -20.3635 13.5583 11.6604 13.5583 -30.6497 -13.5698 11.6604 -13.5698 63.2785 GPRESSAVG: 6041000 -20.672 13.9154 11.4692 13.7723 -30.6915 -13.7351 11.6885 -13.7347 63.5232 TIMING: 6041000 CPU: 15835.6, 0.00262249/step Wall: 15835.6, 0.00262249/step, 2.88401 hours remaining, 208.386719 MB of memory in use. ENERGY: 6041000 626.2956 1897.9592 1837.8429 109.5773 -212477.6562 17869.7860 0.0000 0.0000 34695.3695 -155440.8255 300.3605 -190136.1951 -155347.6233 299.7475 -138.0393 -102.3246 561409.8151 4.0885 4.0532 PRESSURE: 6042000 38.2169 63.8591 -153.981 63.8574 -131.956 -126.886 -153.982 -126.886 -134.855 GPRESSURE: 6042000 68.7928 71.1489 -155.931 45.6695 -82.8357 -90.2777 -198.528 -140.641 -131.018 PRESSAVG: 6042000 -16.8352 6.48346 -8.79571 6.48346 35.4539 -13.6827 -8.7958 -13.6827 -4.37755 GPRESSAVG: 6042000 -16.7445 6.05963 -8.12398 6.82225 35.4586 -13.5682 -8.90361 -13.6919 -4.43153 TIMING: 6042000 CPU: 15838.2, 0.00258867/step Wall: 15838.2, 0.00258867/step, 2.8461 hours remaining, 208.589844 MB of memory in use. ENERGY: 6042000 669.9615 1870.8386 1839.4660 109.5024 -212744.3684 18002.7559 0.0000 0.0000 34523.6618 -155728.1821 298.8740 -190251.8439 -155638.6472 299.7223 -76.1979 -48.3537 561898.7617 4.7471 4.7609 PRESSURE: 6043000 -226.444 -94.6473 -2.54927 -94.6477 -45.196 18.1153 -2.54923 18.1159 -5.92996 GPRESSURE: 6043000 -194.017 -162.592 -32.9718 3.19922 -51.1194 128.083 -4.50638 -15.9579 56.8513 PRESSAVG: 6043000 -13.5068 19.4103 -12.3734 19.4103 32.1679 -0.407279 -12.3734 -0.407308 2.43971 GPRESSAVG: 6043000 -13.4551 19.8475 -12.5109 19.207 32.3049 -0.281567 -12.6934 -0.788457 2.31939 TIMING: 6043000 CPU: 15840.8, 0.00258956/step Wall: 15840.8, 0.00258956/step, 2.84635 hours remaining, 208.589844 MB of memory in use. ENERGY: 6043000 618.2626 1971.4526 1838.4981 98.3976 -213244.8603 18283.6618 0.0000 0.0000 34448.8326 -155985.7550 298.2262 -190434.5876 -155885.5195 299.0596 -92.5232 -62.7618 563162.8062 7.0336 7.0564 PRESSURE: 6044000 -137.484 -139.474 75.714 -139.473 -224.83 46.7253 75.715 46.7271 -167.446 GPRESSURE: 6044000 -134.467 -49.6807 -41.8481 -156.595 -222.011 59.5711 163.238 49.4319 -85.3943 PRESSAVG: 6044000 -16.0411 -2.83197 9.21669 -2.83199 5.36038 -8.72225 9.21669 -8.72221 1.56526 GPRESSAVG: 6044000 -15.9645 -2.18028 9.38504 -3.21399 5.15522 -8.89215 9.41134 -8.67675 2.01359 TIMING: 6044000 CPU: 15843.4, 0.00258758/step Wall: 15843.4, 0.00258758/step, 2.84346 hours remaining, 208.589844 MB of memory in use. ENERGY: 6044000 633.9878 1866.7011 1829.9834 104.2499 -212478.7250 17975.9451 0.0000 0.0000 34431.8279 -155636.0298 298.0790 -190067.8577 -155539.5907 299.0428 -176.5866 -147.2907 562829.1164 -3.0385 -2.9319 LDB: ============= START OF LOAD BALANCING ============== 15847.4 LDB: ============== END OF LOAD BALANCING =============== 15847.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15847.4 LDB: ============= START OF LOAD BALANCING ============== 15847.7 LDB: Largest compute 5796 load 0.025964 is 21.7% of average load 0.119834 LDB: Average compute 0.001343 is 1.1% of average load 0.119834 LDB: TIME 15847.7 LOAD: AVG 0.119834 MAX 0.172568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.41 MB LDB: TIME 15847.7 LOAD: AVG 0.119834 MAX 0.172568 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: TIME 15847.7 LOAD: AVG 0.119834 MAX 0.172568 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15847.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15847.7 PRESSURE: 6045000 45.9428 -215.709 -70.2968 -215.709 -53.3751 -59.9156 -70.2963 -59.9148 -97.418 GPRESSURE: 6045000 89.0395 -240.362 -95.1123 -154.482 -57.5877 -47.2111 45.2263 -81.3336 -47.1692 PRESSAVG: 6045000 -17.4597 -4.727 21.0661 -4.72701 -4.12766 32.0865 21.0661 32.0865 20.7783 GPRESSAVG: 6045000 -17.4985 -5.36869 20.8957 -4.61814 -4.11628 32.5725 21.0789 32.0189 20.6867 TIMING: 6045000 CPU: 15846, 0.00260584/step Wall: 15846, 0.00260584/step, 2.8628 hours remaining, 208.648438 MB of memory in use. ENERGY: 6045000 670.5188 1821.7512 1857.3259 116.8990 -212781.7729 18009.6882 0.0000 0.0000 34635.2037 -155670.3861 299.8396 -190305.5898 -155581.4370 299.4956 -34.9501 -5.2391 562372.9872 -0.2697 -0.3094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6045000 WRITING COORDINATES TO RESTART FILE AT STEP 6045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6046000 -335.267 95.7188 47.8116 95.7173 -351.681 -66.6397 47.8119 -66.6404 -284.161 GPRESSURE: 6046000 -299.793 4.09486 -1.5243 84.0128 -329.902 -175.766 86.6199 84.2005 -247.39 PRESSAVG: 6046000 -14.9898 -0.132259 -21.7052 -0.132258 33.812 12.3178 -21.7052 12.3178 -15.6517 GPRESSAVG: 6046000 -14.9306 0.354676 -21.8324 -0.28177 33.9906 12.1071 -21.4752 12.4279 -15.6006 TIMING: 6046000 CPU: 15848.6, 0.0026072/step Wall: 15848.6, 0.0026072/step, 2.86357 hours remaining, 208.648438 MB of memory in use. ENERGY: 6046000 674.0881 1875.7600 1832.9781 115.6307 -213004.3907 18105.0540 0.0000 0.0000 34734.4173 -155666.4624 300.6985 -190400.8798 -155570.3264 298.9783 -323.7033 -292.3619 563052.2119 1.0569 1.1531 PRESSURE: 6047000 49.9879 1.13969 37.7203 1.14173 -140.925 33.6784 37.7198 33.6791 -210.851 GPRESSURE: 6047000 68.7408 62.6836 -3.18252 -71.9802 -108.17 8.73185 113.107 57.3427 -200.01 PRESSAVG: 6047000 -3.36803 41.3393 7.64858 41.3394 21.883 -20.2969 7.64857 -20.2968 8.96054 GPRESSAVG: 6047000 -2.99114 41.5198 7.18925 41.7226 21.6929 -20.3848 7.82547 -20.5245 8.89311 TIMING: 6047000 CPU: 15851.2, 0.00258448/step Wall: 15851.2, 0.00258448/step, 2.83791 hours remaining, 208.648438 MB of memory in use. ENERGY: 6047000 663.1815 1872.3770 1810.7531 110.7737 -212334.7244 17801.8808 0.0000 0.0000 34626.9612 -155448.7971 299.7683 -190075.7583 -155357.0597 299.7134 -100.5959 -79.8133 561974.7231 9.1585 9.1983 PRESSURE: 6048000 96.4732 -50.8447 97.0519 -50.8459 9.00061 27.4635 97.0533 27.4637 21.8348 GPRESSURE: 6048000 132.247 -67.0508 76.4789 -68.5169 27.6535 44.0022 75.9505 57.5444 63.6061 PRESSAVG: 6048000 -19.9893 -37.306 -13.251 -37.3059 10.3308 -23.2657 -13.251 -23.2657 25.9155 GPRESSAVG: 6048000 -20.2964 -37.1078 -12.8714 -37.6087 10.6106 -23.1067 -13.1411 -23.4103 26.0126 TIMING: 6048000 CPU: 15853.8, 0.00258434/step Wall: 15853.8, 0.00258434/step, 2.83703 hours remaining, 208.648438 MB of memory in use. ENERGY: 6048000 631.4569 1823.4384 1826.6256 105.3002 -212944.5003 18214.1369 0.0000 0.0000 34593.1641 -155750.3780 299.4757 -190343.5421 -155648.5620 299.3521 42.4362 74.5023 561543.9121 5.4190 5.4423 LDB: ============= START OF LOAD BALANCING ============== 15857.8 LDB: ============== END OF LOAD BALANCING =============== 15857.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15857.8 LDB: ============= START OF LOAD BALANCING ============== 15858 LDB: Largest compute 5785 load 0.024789 is 20.7% of average load 0.119804 LDB: Average compute 0.001350 is 1.1% of average load 0.119804 LDB: TIME 15858 LOAD: AVG 0.119804 MAX 0.168874 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.93 MB LDB: TIME 15858 LOAD: AVG 0.119804 MAX 0.168874 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: TIME 15858 LOAD: AVG 0.119804 MAX 0.168874 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: ============== END OF LOAD BALANCING =============== 15858 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15858 PRESSURE: 6049000 -61.3008 118.577 -323.745 118.576 -70.3473 80.9783 -323.744 80.9776 16.9133 GPRESSURE: 6049000 -32.7705 86.8326 -318.147 132.08 -65.6889 89.778 -293.412 36.3382 72.6311 PRESSAVG: 6049000 -10.068 -2.7202 -41.2802 -2.7202 24.6122 21.6063 -41.2802 21.6063 -6.44084 GPRESSAVG: 6049000 -9.88409 -3.06055 -40.7623 -2.4618 24.9807 21.5394 -41.9163 21.537 -6.79908 TIMING: 6049000 CPU: 15856.9, 0.003106/step Wall: 15856.9, 0.003106/step, 3.40883 hours remaining, 208.445312 MB of memory in use. ENERGY: 6049000 659.4470 1886.1143 1809.4189 106.7104 -212465.1362 18002.1798 0.0000 0.0000 34470.7544 -155530.5114 298.4160 -190001.2658 -155443.1868 299.1814 -38.2449 -8.6094 561896.8260 2.7011 2.7659 PRESSURE: 6050000 136.352 5.43362 -14.3982 5.43468 232.076 18.9996 -14.3987 18.9981 -201.811 GPRESSURE: 6050000 164.88 -31.0671 -65.5012 113.211 237.138 -15.6328 45.9887 24.3533 -144.419 PRESSAVG: 6050000 14.2202 -0.285666 27.3933 -0.285716 -30.5626 -25.3334 27.3933 -25.3334 20.0894 GPRESSAVG: 6050000 14.3212 -0.373998 26.9725 0.19582 -30.7913 -25.8868 27.5282 -24.4514 20.3029 TIMING: 6050000 CPU: 15859.4, 0.0025847/step Wall: 15859.4, 0.0025847/step, 2.83599 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6050000 633.4151 1962.7991 1837.4273 115.4845 -212760.7553 18055.1458 0.0000 0.0000 34523.0317 -155633.4518 298.8685 -190156.4835 -155534.3278 299.3467 55.5391 85.8659 560500.7844 1.2490 1.2776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6050000 WRITING COORDINATES TO RESTART FILE AT STEP 6050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6051000 -140.667 96.3333 62.7579 96.3332 157.562 48.9105 62.7578 48.9116 -132.897 GPRESSURE: 6051000 -112.116 71.8383 91.3255 72.3304 215.759 -56.1019 155.829 -54.6578 -114.58 PRESSAVG: 6051000 8.09768 33.1084 13.8505 33.1084 -24.1715 17.7251 13.8506 17.7251 19.0291 GPRESSAVG: 6051000 8.15977 33.1046 13.932 32.7344 -24.1507 17.8295 14.1534 17.42 19.0442 TIMING: 6051000 CPU: 15862.1, 0.00269757/step Wall: 15862.1, 0.00269757/step, 2.95908 hours remaining, 208.589844 MB of memory in use. ENERGY: 6051000 614.3684 1896.0732 1821.6490 112.7842 -212663.5525 18156.9296 0.0000 0.0000 34815.9358 -155245.8123 301.4042 -190061.7481 -155145.3687 300.2838 -38.6674 -3.6460 564140.2294 0.9851 1.0178 PRESSURE: 6052000 132.548 90.1285 -100.92 90.1289 57.4375 64.3753 -100.92 64.3754 -144.261 GPRESSURE: 6052000 145.605 52.6231 -109.825 67.1611 52.8436 88.5188 -136.467 9.3673 -57.2207 PRESSAVG: 6052000 -23.281 32.7786 25.218 32.7786 -11.9247 14.4774 25.218 14.4774 34.4609 GPRESSAVG: 6052000 -23.1037 32.984 25.0742 32.6198 -12.2149 14.6286 25.0149 14.0888 34.3652 TIMING: 6052000 CPU: 15864.7, 0.00258078/step Wall: 15864.7, 0.00258078/step, 2.83025 hours remaining, 208.589844 MB of memory in use. ENERGY: 6052000 668.6446 1919.5247 1818.4357 114.0394 -212714.7367 18169.9293 0.0000 0.0000 34822.6026 -155201.5604 301.4619 -190024.1630 -155104.8503 300.9957 15.2413 47.0761 561882.6687 -0.2483 -0.3178 LDB: ============= START OF LOAD BALANCING ============== 15868.7 LDB: ============== END OF LOAD BALANCING =============== 15868.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15868.8 LDB: ============= START OF LOAD BALANCING ============== 15869 LDB: Largest compute 5796 load 0.027530 is 23.0% of average load 0.119715 LDB: Average compute 0.001356 is 1.1% of average load 0.119715 LDB: TIME 15869 LOAD: AVG 0.119715 MAX 0.168228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.41 MB LDB: TIME 15869 LOAD: AVG 0.119715 MAX 0.168228 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: TIME 15869 LOAD: AVG 0.119715 MAX 0.168228 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15869 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15869 PRESSURE: 6053000 -95.6703 23.828 17.0833 23.8281 -83.7227 -86.1884 17.0832 -86.1885 -176.954 GPRESSURE: 6053000 -43.9701 44.9789 -18.5805 -28.9413 -76.0962 -32.4275 5.96074 -37.01 -135.695 PRESSAVG: 6053000 4.02001 9.21584 13.2653 9.21584 -1.90979 -7.43288 13.2653 -7.43287 4.54996 GPRESSAVG: 6053000 3.89164 9.38673 13.1185 9.15006 -1.99715 -7.62311 13.5346 -7.20598 4.71562 TIMING: 6053000 CPU: 15867.3, 0.00259903/step Wall: 15867.3, 0.00259903/step, 2.84955 hours remaining, 208.898438 MB of memory in use. ENERGY: 6053000 650.6679 1875.5879 1798.2634 112.3130 -212680.2997 17854.5891 0.0000 0.0000 34819.0838 -155569.7946 301.4315 -190388.8784 -155467.2331 300.8159 -118.7824 -85.2539 562955.0128 2.2201 2.2034 PRESSURE: 6054000 30.7771 -53.0888 -111.372 -53.0883 182.888 -64.7311 -111.369 -64.7292 -0.507595 GPRESSURE: 6054000 62.1279 -148.88 29.012 -56.5755 255.468 -74.8767 -226.37 -53.0414 -12.5588 PRESSAVG: 6054000 -1.63378 3.80372 -1.6233 3.80377 -1.80187 14.0237 -1.62328 14.0238 15.139 GPRESSAVG: 6054000 -1.82966 3.48452 -1.2502 3.99494 -1.84217 14.4726 -1.63595 13.8686 15.3375 TIMING: 6054000 CPU: 15869.9, 0.00258496/step Wall: 15869.9, 0.00258496/step, 2.8334 hours remaining, 208.898438 MB of memory in use. ENERGY: 6054000 656.6916 1925.1139 1821.9504 106.0049 -212927.9903 18135.0873 0.0000 0.0000 34694.5282 -155588.6141 300.3532 -190283.1423 -155496.6182 299.7566 71.0525 101.6790 561263.5110 3.9011 3.8886 PRESSURE: 6055000 -146.516 -87.3717 -128.639 -87.3729 81.1791 -131.94 -128.639 -131.939 155.009 GPRESSURE: 6055000 -49.9879 -45.2012 -126.433 -108.013 54.1254 -122.705 -232.501 -182.304 193.359 PRESSAVG: 6055000 -28.5978 39.2068 24.6298 39.2068 47.0078 1.62577 24.6298 1.62575 -25.2832 GPRESSAVG: 6055000 -28.3853 39.2307 24.7155 38.7202 47.0627 1.16017 24.4251 1.89191 -25.5681 TIMING: 6055000 CPU: 15872.5, 0.00258295/step Wall: 15872.5, 0.00258295/step, 2.83048 hours remaining, 208.898438 MB of memory in use. ENERGY: 6055000 653.8820 1907.7528 1797.5944 99.7293 -212486.7590 18091.6023 0.0000 0.0000 34458.1882 -155478.0100 298.3072 -189936.1981 -155382.0371 299.7969 29.8909 65.8323 561560.0728 -2.2911 -2.2969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6055000 WRITING COORDINATES TO RESTART FILE AT STEP 6055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6056000 98.7387 95.1307 -115.492 95.1306 86.7379 70.1825 -115.491 70.183 226.696 GPRESSURE: 6056000 72.3685 102.033 -148.448 178.173 171.344 -61.4577 -39.7491 141.577 260.285 PRESSAVG: 6056000 -1.31185 19.7077 -19.443 19.7077 -15.0754 0.976125 -19.4431 0.976128 12.0678 GPRESSAVG: 6056000 -1.28985 19.9736 -19.8539 20.1201 -14.9568 0.59015 -19.252 0.939518 11.8927 TIMING: 6056000 CPU: 15875.1, 0.00259477/step Wall: 15875.1, 0.00259477/step, 2.84271 hours remaining, 208.898438 MB of memory in use. ENERGY: 6056000 641.4718 1895.4330 1838.9318 110.7708 -213408.8551 18571.6928 0.0000 0.0000 34666.4583 -155684.0965 300.1102 -190350.5549 -155591.2077 299.5581 137.3908 167.9992 562443.4827 -1.4398 -1.4513 LDB: ============= START OF LOAD BALANCING ============== 15879.1 LDB: ============== END OF LOAD BALANCING =============== 15879.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15879.1 LDB: ============= START OF LOAD BALANCING ============== 15879.4 LDB: Largest compute 5796 load 0.025717 is 21.5% of average load 0.119737 LDB: Average compute 0.001357 is 1.1% of average load 0.119737 LDB: TIME 15879.4 LOAD: AVG 0.119737 MAX 0.165102 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 15879.4 LOAD: AVG 0.119737 MAX 0.165102 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 15879.4 LOAD: AVG 0.119737 MAX 0.165102 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: ============== END OF LOAD BALANCING =============== 15879.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15879.4 PRESSURE: 6057000 -117.327 114.935 249.429 114.935 -188.46 16.1863 249.429 16.187 34.3738 GPRESSURE: 6057000 -88.4836 40.6223 235.075 154.767 -139.924 -7.87134 334.516 91.4301 53.0331 PRESSAVG: 6057000 7.12987 -12.0247 7.51205 -12.0246 -13.8711 15.4395 7.51208 15.4395 19.4082 GPRESSAVG: 6057000 6.80545 -12.3097 7.97236 -12.0484 -13.8558 15.8284 6.94891 15.4952 19.7894 TIMING: 6057000 CPU: 15877.7, 0.00258652/step Wall: 15877.7, 0.00258652/step, 2.83296 hours remaining, 209.359375 MB of memory in use. ENERGY: 6057000 650.0391 1907.9422 1821.1479 110.6241 -213054.8492 18119.1019 0.0000 0.0000 34809.2341 -155636.7598 301.3462 -190445.9939 -155543.8545 299.7638 -90.4710 -58.4583 561568.2974 4.2223 4.2464 PRESSURE: 6058000 260.887 18.2884 -14.6564 18.2879 443.739 -92.5123 -14.6565 -92.5111 16.1651 GPRESSURE: 6058000 277.642 -35.2954 -16.6382 51.8602 542.582 -14.8778 77.6944 -116.174 4.88255 PRESSAVG: 6058000 -20.9103 6.0341 -8.65811 6.03409 4.74437 -15.4391 -8.65812 -15.4391 30.1041 GPRESSAVG: 6058000 -20.8434 5.7891 -9.40198 6.00533 4.84029 -15.5653 -8.129 -15.356 29.8917 TIMING: 6058000 CPU: 15880.2, 0.00257387/step Wall: 15880.2, 0.00257387/step, 2.81839 hours remaining, 209.359375 MB of memory in use. ENERGY: 6058000 619.4491 1859.1215 1826.6168 103.3703 -213297.6599 18574.0475 0.0000 0.0000 34587.1345 -155727.9202 299.4235 -190315.0547 -155645.0655 299.6700 240.2635 275.0355 563123.1447 4.6461 4.6296 PRESSURE: 6059000 183.768 -167.355 70.1484 -167.354 -105.353 -76.8202 70.1478 -76.8189 -10.1672 GPRESSURE: 6059000 178.977 -148.641 26.8762 -94.6176 -10.0132 24.3532 216.148 -34.6415 4.79955 PRESSAVG: 6059000 -2.87476 19.428 2.44135 19.428 11.5787 -14.2673 2.44135 -14.2672 -5.91827 GPRESSAVG: 6059000 -2.90386 19.4237 3.20872 19.5976 11.6275 -14.0021 2.19871 -14.0074 -5.919 TIMING: 6059000 CPU: 15882.8, 0.00258069/step Wall: 15882.8, 0.00258069/step, 2.82514 hours remaining, 209.359375 MB of memory in use. ENERGY: 6059000 642.1896 1893.3055 1808.6724 131.1149 -213125.5668 18350.3645 0.0000 0.0000 34734.5797 -155565.3402 300.6999 -190299.9199 -155483.0942 299.3274 22.7493 57.9212 561342.9509 0.9285 0.9349 PRESSURE: 6060000 -76.2196 35.961 16.4789 35.9613 189.44 -21.1203 16.4795 -21.1202 18.0551 GPRESSURE: 6060000 -19.4746 22.5843 72.4021 12.0496 191.786 -70.2134 -48.815 -46.2223 56.6121 PRESSAVG: 6060000 16.0131 -14.5607 -7.79245 -14.5607 7.39635 26.4173 -7.79244 26.4173 -26.8796 GPRESSAVG: 6060000 16.0082 -14.3972 -7.93022 -14.8691 7.37311 26.328 -8.17161 26.0364 -26.9403 TIMING: 6060000 CPU: 15885.4, 0.00258266/step Wall: 15885.4, 0.00258266/step, 2.82658 hours remaining, 209.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6060000 622.3650 1848.6704 1825.2343 104.8208 -213176.9447 18284.9249 0.0000 0.0000 34500.0610 -155990.8683 298.6697 -190490.9293 -155901.8518 298.7153 43.7586 76.3077 562570.2644 -1.1567 -1.1863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6060000 WRITING COORDINATES TO RESTART FILE AT STEP 6060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15889.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15889.5 LDB: =============== DONE WITH MIGRATION ================ 15889.5 LDB: ============= START OF LOAD BALANCING ============== 15889.7 LDB: Largest compute 5796 load 0.026600 is 22.2% of average load 0.119711 LDB: Average compute 0.001356 is 1.1% of average load 0.119711 LDB: TIME 15889.7 LOAD: AVG 0.119711 MAX 0.167402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 15889.7 LOAD: AVG 0.119711 MAX 0.167402 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: TIME 15889.7 LOAD: AVG 0.119711 MAX 0.167402 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15889.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15889.7 PRESSURE: 6061000 -19.7385 -30.7415 -69.8336 -30.7422 -139.81 10.999 -69.833 10.9986 -46.5379 GPRESSURE: 6061000 16.1169 -26.9757 -29.9038 -76.7681 -76.3861 31.4922 -83.8207 45.4498 -29.7073 PRESSAVG: 6061000 18.2619 6.46494 8.0487 6.46494 5.26079 -0.0300589 8.04869 -0.0300597 -5.05178 GPRESSAVG: 6061000 18.2963 6.35394 8.20465 6.60591 5.05596 0.522465 7.81893 -0.339604 -4.99258 TIMING: 6061000 CPU: 15888, 0.00261877/step Wall: 15888, 0.00261877/step, 2.86537 hours remaining, 208.386719 MB of memory in use. ENERGY: 6061000 614.8783 1872.2792 1808.9551 104.1221 -212774.6305 18034.3360 0.0000 0.0000 34542.0258 -155798.0340 299.0330 -190340.0599 -155708.2389 298.8801 -68.6953 -29.9922 563092.1721 6.1570 6.1199 PRESSURE: 6062000 47.0741 -140.717 -49.4854 -140.718 109.518 195.352 -49.485 195.353 -172.721 GPRESSURE: 6062000 48.1739 -123.544 -39.3285 -157.515 199.015 233.004 8.40552 56.6149 -170.383 PRESSAVG: 6062000 -26.8708 18.0815 26.3034 18.0815 35.8686 -26.5629 26.3033 -26.5629 3.93751 GPRESSAVG: 6062000 -26.9922 17.6874 25.9028 18.4363 35.9847 -26.8001 27.0433 -26.5022 3.8076 TIMING: 6062000 CPU: 15890.6, 0.00258307/step Wall: 15890.6, 0.00258307/step, 2.8256 hours remaining, 208.386719 MB of memory in use. ENERGY: 6062000 639.3969 1911.0430 1841.8349 113.9154 -213084.5502 18252.4374 0.0000 0.0000 34488.6282 -155837.2944 298.5707 -190325.9226 -155746.5987 298.8955 -5.3762 25.6021 562569.9549 4.3118 4.2667 PRESSURE: 6063000 45.4105 37.8185 108.519 37.8186 378.955 55.3824 108.52 55.3809 72.0424 GPRESSURE: 6063000 102.054 22.7985 111.657 58.2992 377.157 16.5339 31.2316 16.3052 124.08 PRESSAVG: 6063000 5.99334 6.12912 -8.27156 6.12913 10.5766 9.30822 -8.27154 9.30821 -25.654 GPRESSAVG: 6063000 6.04545 6.14238 -7.71521 5.98477 10.3653 8.91975 -8.27967 9.61834 -25.6747 TIMING: 6063000 CPU: 15893.2, 0.00258702/step Wall: 15893.2, 0.00258702/step, 2.82919 hours remaining, 208.386719 MB of memory in use. ENERGY: 6063000 661.1219 1871.1746 1808.4672 122.0391 -213154.4455 18410.9031 0.0000 0.0000 34678.3192 -155602.4205 300.2129 -190280.7397 -155511.0506 298.9036 165.4693 201.0969 562198.0066 -3.0280 -3.0880 PRESSURE: 6064000 -4.43577 -39.6077 -57.8935 -39.6069 111.777 -8.44023 -57.8935 -8.43945 149.906 GPRESSURE: 6064000 30.3816 -0.903218 26.0539 -149.37 189.897 -48.845 -99.4352 -19.5515 142.961 PRESSAVG: 6064000 -44.2729 -38.8441 27.1661 -38.844 28.8622 19.3024 27.1661 19.3024 -8.24041 GPRESSAVG: 6064000 -44.3721 -38.7071 27.075 -39.0912 29.0872 19.0788 26.9925 19.461 -8.3946 TIMING: 6064000 CPU: 15895.8, 0.0025802/step Wall: 15895.8, 0.0025802/step, 2.82102 hours remaining, 208.386719 MB of memory in use. ENERGY: 6064000 620.6942 1916.7357 1823.4076 107.9776 -212783.1097 18180.6560 0.0000 0.0000 34670.1535 -155463.4852 300.1422 -190133.6386 -155365.8766 300.0087 85.7493 121.0801 561709.2711 -7.8837 -7.8932 LDB: ============= START OF LOAD BALANCING ============== 15899.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15899.8 LDB: =============== DONE WITH MIGRATION ================ 15899.8 LDB: ============= START OF LOAD BALANCING ============== 15900.1 LDB: Largest compute 5796 load 0.026113 is 21.8% of average load 0.119867 LDB: Average compute 0.001358 is 1.1% of average load 0.119867 LDB: TIME 15900.1 LOAD: AVG 0.119867 MAX 0.168827 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15900.1 LOAD: AVG 0.119867 MAX 0.168827 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 15900.1 LOAD: AVG 0.119867 MAX 0.168827 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: ============== END OF LOAD BALANCING =============== 15900.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 15900.1 Info: useSync: 0 useProxySync: 0 PRESSURE: 6065000 -100.059 -50.088 -77.5935 -50.0885 79.5777 -146.299 -77.5936 -146.298 217.112 GPRESSURE: 6065000 -60.8227 -22.7483 3.14236 11.5902 165.934 -89.062 -76.5273 -135.622 202.249 PRESSAVG: 6065000 13.3887 -21.3278 -0.223158 -21.3278 16.3254 11.1915 -0.223165 11.1914 -19.3881 GPRESSAVG: 6065000 13.3827 -21.4688 -0.511544 -20.9768 16.0797 11.6341 -0.34968 10.8466 -19.1593 TIMING: 6065000 CPU: 15898.4, 0.00260479/step Wall: 15898.4, 0.00260479/step, 2.84718 hours remaining, 209.156250 MB of memory in use. ENERGY: 6065000 633.9475 1919.6270 1823.0883 104.8217 -212729.6912 18187.8376 0.0000 0.0000 34701.4651 -155358.9040 300.4133 -190060.3691 -155272.6604 300.4556 65.5434 102.4537 561450.5412 3.4420 3.4344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6065000 WRITING COORDINATES TO RESTART FILE AT STEP 6065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6066000 1.60574 47.9288 -37.5344 47.9283 87.6529 56.2834 -37.5351 56.2843 149.498 GPRESSURE: 6066000 72.385 -47.962 -117.179 99.0468 113.014 151.123 110.124 62.8521 167.119 PRESSAVG: 6066000 7.27953 -54.0284 -7.37703 -54.0284 -8.30511 17.5659 -7.37706 17.5659 17.3958 GPRESSAVG: 6066000 7.16409 -53.746 -7.29328 -54.3017 -8.13714 17.5761 -7.32428 17.972 17.2815 TIMING: 6066000 CPU: 15902, 0.0036059/step Wall: 15902, 0.0036059/step, 3.94044 hours remaining, 209.156250 MB of memory in use. ENERGY: 6066000 638.5522 1810.7046 1815.4751 102.7392 -212449.7832 18266.7901 0.0000 0.0000 34692.2719 -155123.2501 300.3337 -189815.5220 -155024.5125 300.2584 79.5856 117.5062 562464.7466 5.4567 5.4362 PRESSURE: 6067000 -209.769 -174.085 -27.0262 -174.084 -125.376 69.9633 -27.0271 69.964 250.909 GPRESSURE: 6067000 -125.861 -202.142 -55.7172 -159.04 -46.5142 156.024 20.6123 23.2875 194.693 PRESSAVG: 6067000 15.4772 -23.9442 5.66388 -23.9442 -24.6083 -6.13527 5.66383 -6.13534 14.9764 GPRESSAVG: 6067000 15.526 -23.9065 5.85287 -24.0263 -24.7257 -6.24128 5.41052 -6.45925 15.0226 TIMING: 6067000 CPU: 15904.6, 0.00258249/step Wall: 15904.6, 0.00258249/step, 2.82137 hours remaining, 209.156250 MB of memory in use. ENERGY: 6067000 636.7741 1869.6250 1845.2664 114.2917 -212471.9095 18050.6877 0.0000 0.0000 34598.0539 -155357.2107 299.5180 -189955.2646 -155270.2210 300.4032 -28.0787 7.4390 562763.5367 1.9484 1.9409 PRESSURE: 6068000 147.086 -88.0496 -26.487 -88.0498 -107.997 92.7842 -26.4871 92.7839 -26.82 GPRESSURE: 6068000 158.65 -66.59 -94.797 -158.61 -85.6697 22.8854 58.6454 152.977 36.2218 PRESSAVG: 6068000 13.9981 -17.6533 -15.5617 -17.6533 -42.6858 -9.33404 -15.5617 -9.33411 60.0611 GPRESSAVG: 6068000 13.9142 -17.6753 -16.0352 -17.6064 -42.6845 -9.05788 -14.9111 -9.55272 60.0038 TIMING: 6068000 CPU: 15907.2, 0.00257949/step Wall: 15907.2, 0.00257949/step, 2.81738 hours remaining, 209.156250 MB of memory in use. ENERGY: 6068000 624.0381 1897.0046 1826.8487 101.8971 -212436.7654 17982.4989 0.0000 0.0000 34673.9744 -155330.5035 300.1753 -190004.4779 -155234.2977 299.9460 4.0894 36.4008 562793.3943 10.4578 10.4112 LDB: ============= START OF LOAD BALANCING ============== 15911.2 LDB: ============== END OF LOAD BALANCING =============== 15911.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15911.2 LDB: ============= START OF LOAD BALANCING ============== 15911.4 LDB: Largest compute 5785 load 0.025203 is 21.0% of average load 0.119756 LDB: Average compute 0.001355 is 1.1% of average load 0.119756 LDB: TIME 15911.4 LOAD: AVG 0.119756 MAX 0.166957 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.184 MB LDB: TIME 15911.4 LOAD: AVG 0.119756 MAX 0.166957 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.184 MB LDB: TIME 15911.4 LOAD: AVG 0.119756 MAX 0.166957 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.184 MB LDB: ============== END OF LOAD BALANCING =============== 15911.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15911.4 PRESSURE: 6069000 -193.906 10.6658 119.598 10.6653 -267.34 311.823 119.598 311.823 -65.4834 GPRESSURE: 6069000 -199.608 45.0735 79.423 -49.8678 -276.125 271.527 112.271 318.716 39.4177 PRESSAVG: 6069000 -29.3849 5.16888 -18.8648 5.16891 -10.4566 9.94341 -18.8647 9.94341 54.0544 GPRESSAVG: 6069000 -29.1824 5.42618 -18.5328 4.81459 -10.5986 9.66417 -19.2276 10.2209 54.1091 TIMING: 6069000 CPU: 15909.7, 0.00259231/step Wall: 15909.7, 0.00259231/step, 2.83065 hours remaining, 207.671875 MB of memory in use. ENERGY: 6069000 640.4825 1895.1165 1833.1720 99.5591 -212400.4445 17864.7650 0.0000 0.0000 34345.1845 -155722.1648 297.3289 -190067.3494 -155623.6534 299.9309 -175.5767 -145.4385 562711.9653 4.7376 4.7760 PRESSURE: 6070000 -54.7851 -151.961 -57.991 -151.962 168.341 8.79703 -57.9908 8.79632 -26.2 GPRESSURE: 6070000 -43.3912 -168.538 -26.0912 -156.772 224.234 -63.5615 -136.031 32.3168 10.8591 PRESSAVG: 6070000 2.16323 0.813921 -16.8158 0.813933 3.57594 23.0303 -16.8158 23.0303 -0.211024 GPRESSAVG: 6070000 2.28226 0.89567 -16.9771 0.85295 3.53705 22.9727 -16.8862 22.6646 -0.283785 TIMING: 6070000 CPU: 15912.3, 0.00257734/step Wall: 15912.3, 0.00257734/step, 2.8136 hours remaining, 207.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6070000 639.5862 1928.2036 1818.7093 111.8318 -213065.1207 18311.8471 0.0000 0.0000 34642.0908 -155612.8518 299.8992 -190254.9426 -155513.2665 299.3931 29.1185 63.9005 562903.0717 1.8427 1.8452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6070000 WRITING COORDINATES TO RESTART FILE AT STEP 6070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6071000 -33.6005 -68.4025 -28.1439 -68.4009 -90.3399 182.136 -28.1447 182.135 -257.704 GPRESSURE: 6071000 11.1375 -116.958 -36.8163 -15.4086 3.97985 234.743 -52.9753 191.019 -281.943 PRESSAVG: 6071000 11.554 5.59912 11.5226 5.59912 25.6648 13.3523 11.5226 13.3523 -41.6488 GPRESSAVG: 6071000 11.4902 5.016 11.6917 5.91699 25.8524 13.3273 11.5008 13.7878 -41.758 TIMING: 6071000 CPU: 15914.9, 0.00258915/step Wall: 15914.9, 0.00258915/step, 2.82577 hours remaining, 207.671875 MB of memory in use. ENERGY: 6071000 681.5983 1929.6146 1820.5850 105.3923 -212702.2756 18022.6449 0.0000 0.0000 34623.0246 -155519.4158 299.7342 -190142.4404 -155430.2061 299.4153 -127.2147 -88.9420 562185.5751 -1.4766 -1.4718 PRESSURE: 6072000 -58.4355 131.091 -67.7406 131.091 -39.059 -101.581 -67.7408 -101.582 102.957 GPRESSURE: 6072000 32.575 183.809 -147.661 115.916 -50.2755 -55.5151 -61.9154 -44.3468 122.442 PRESSAVG: 6072000 20.3755 16.2767 -2.35742 16.2767 -48.5185 -28.5676 -2.35742 -28.5676 43.4778 GPRESSAVG: 6072000 20.6434 16.2018 -2.49623 16.4466 -48.6274 -28.4617 -2.0973 -28.8569 43.261 TIMING: 6072000 CPU: 15917.5, 0.00257574/step Wall: 15917.5, 0.00257574/step, 2.81041 hours remaining, 207.671875 MB of memory in use. ENERGY: 6072000 632.3212 1908.1408 1790.0040 100.3650 -212534.8711 18018.9479 0.0000 0.0000 34559.8058 -155525.2864 299.1869 -190085.0922 -155424.6754 299.5118 1.8206 34.9139 563095.2826 5.1116 5.0924 LDB: ============= START OF LOAD BALANCING ============== 15921.5 LDB: ============== END OF LOAD BALANCING =============== 15921.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15921.5 LDB: ============= START OF LOAD BALANCING ============== 15921.8 LDB: Largest compute 5785 load 0.025313 is 21.1% of average load 0.119771 LDB: Average compute 0.001348 is 1.1% of average load 0.119771 LDB: TIME 15921.8 LOAD: AVG 0.119771 MAX 0.166307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.957 MB LDB: TIME 15921.8 LOAD: AVG 0.119771 MAX 0.166307 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.957 MB LDB: TIME 15921.8 LOAD: AVG 0.119771 MAX 0.166307 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15921.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15921.8 PRESSURE: 6073000 74.6835 42.0507 15.175 42.0497 -69.7879 -20.6378 15.1746 -20.6387 -150.055 GPRESSURE: 6073000 138.66 23.4868 54.4018 76.1442 -18.5944 -115.23 -21.9634 -12.2191 -160.536 PRESSAVG: 6073000 -18.286 -7.5369 0.00263128 -7.5369 29.5591 -0.956112 0.00262149 -0.956141 -6.18991 GPRESSAVG: 6073000 -18.4449 -7.29129 -0.0499807 -7.23224 29.6559 -0.814379 -0.00248779 -0.546558 -6.21924 TIMING: 6073000 CPU: 15920.1, 0.0025901/step Wall: 15920.1, 0.0025901/step, 2.82537 hours remaining, 210.437500 MB of memory in use. ENERGY: 6073000 661.1899 1928.6194 1822.3201 110.4384 -212410.5830 17955.7155 0.0000 0.0000 34715.4506 -155216.8490 300.5343 -189932.2996 -155123.1664 299.3050 -48.3865 -13.4900 560954.1844 1.6944 1.6639 PRESSURE: 6074000 -138.307 -123.285 126.014 -123.285 -322.403 -30.9369 126.013 -30.937 -103.39 GPRESSURE: 6074000 -62.5412 -125.506 116.592 -95.2918 -319.59 -2.59179 231.069 -3.53856 -92.38 PRESSAVG: 6074000 -36.1267 -12.336 -1.18903 -12.336 27.0353 9.68701 -1.18899 9.68705 20.7631 GPRESSAVG: 6074000 -36.1933 -12.2652 -1.21606 -12.5655 26.9347 9.47071 -1.50097 9.61442 20.9181 TIMING: 6074000 CPU: 15922.6, 0.0025706/step Wall: 15922.6, 0.0025706/step, 2.80338 hours remaining, 210.507812 MB of memory in use. ENERGY: 6074000 643.1966 1871.9009 1813.4233 98.6396 -212119.2374 17873.9850 0.0000 0.0000 34768.9103 -155049.1816 300.9971 -189818.0919 -154956.4136 300.6846 -188.0336 -158.1705 564112.7041 3.8906 3.8865 PRESSURE: 6075000 132.905 -14.7473 5.38778 -14.7479 -322.399 -39.4051 5.38647 -39.4053 -142.063 GPRESSURE: 6075000 157.062 45.0509 -35.4542 31.1349 -266.026 -43.406 48.2159 -74.6528 -124.873 PRESSAVG: 6075000 24.5194 18.8503 -14.2061 18.8504 -33.4649 14.6166 -14.2062 14.6167 -1.10776 GPRESSAVG: 6075000 24.1918 19.0711 -14.1322 18.7514 -33.2877 15.3819 -14.0619 14.2718 -1.2229 TIMING: 6075000 CPU: 15925.2, 0.0025894/step Wall: 15925.2, 0.0025894/step, 2.82316 hours remaining, 210.507812 MB of memory in use. ENERGY: 6075000 687.1214 1884.0476 1874.4728 109.9016 -212634.8791 18069.1684 0.0000 0.0000 35005.7729 -155004.3943 303.0477 -190010.1672 -154914.2095 301.0536 -110.5189 -77.9455 563649.1024 -3.3511 -3.4396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6075000 WRITING COORDINATES TO RESTART FILE AT STEP 6075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6076000 -140.467 -166.388 -108.946 -166.388 60.6843 -121.567 -108.947 -121.566 -14.7118 GPRESSURE: 6076000 -91.2798 -130.976 -148.973 -236.053 122.415 -100.837 -59.1579 -49.8393 -37.5346 PRESSAVG: 6076000 34.8546 41.6072 -42.9541 41.6072 -28.6079 27.5141 -42.9541 27.514 -11.0191 GPRESSAVG: 6076000 34.7602 41.2546 -42.8949 41.5764 -28.7574 27.2438 -43.0841 27.3198 -10.7997 TIMING: 6076000 CPU: 15927.9, 0.00265188/step Wall: 15927.9, 0.00265188/step, 2.89055 hours remaining, 210.507812 MB of memory in use. ENERGY: 6076000 613.5446 1850.5362 1850.1471 118.0045 -212470.3706 17944.1346 0.0000 0.0000 34743.4167 -155350.5871 300.7764 -190094.0037 -155251.4662 300.3290 -31.4981 -2.1333 562552.1141 -1.5908 -1.5990 LDB: ============= START OF LOAD BALANCING ============== 15931.9 LDB: ============== END OF LOAD BALANCING =============== 15931.9 LDB: =============== DONE WITH MIGRATION ================ 15931.9 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15932.2 LDB: Largest compute 5785 load 0.024749 is 19.9% of average load 0.124340 LDB: Average compute 0.001368 is 1.1% of average load 0.124340 LDB: TIME 15932.2 LOAD: AVG 0.12434 MAX 0.172143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.445 MB LDB: TIME 15932.2 LOAD: AVG 0.12434 MAX 0.172143 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 15932.2 LOAD: AVG 0.12434 MAX 0.172143 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15932.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 15932.2 Info: useSync: 0 useProxySync: 0 PRESSURE: 6077000 -139.253 -105.468 -19.2933 -105.467 117.859 104.937 -19.2935 104.938 -162.839 GPRESSURE: 6077000 -66.0688 -79.9201 -96.5559 -90.0017 55.7595 72.0252 -8.33685 59.1395 -78.0252 PRESSAVG: 6077000 4.28042 -4.86255 11.8625 -4.86254 2.49628 -4.87053 11.8625 -4.87054 2.17646 GPRESSAVG: 6077000 4.49735 -5.07231 11.6167 -4.58362 2.37842 -5.17036 11.9028 -4.08575 2.01893 TIMING: 6077000 CPU: 15930.5, 0.00260418/step Wall: 15930.5, 0.00260418/step, 2.83783 hours remaining, 209.160156 MB of memory in use. ENERGY: 6077000 611.3027 1873.1211 1838.1020 110.4281 -212680.6831 17952.0376 0.0000 0.0000 34775.5397 -155520.1518 301.0545 -190295.6915 -155423.9746 300.1251 -61.4109 -29.4448 562288.8125 2.9844 2.9649 PRESSURE: 6078000 141.346 -162.37 -39.5913 -162.37 22.1462 -42.421 -39.5915 -42.4207 -23.6341 GPRESSURE: 6078000 203.664 -67.3608 -106.791 -174.758 67.5765 5.10782 46.0045 -70.5898 -35.0347 PRESSAVG: 6078000 -12.5966 15.134 34.6374 15.134 30.7108 13.6557 34.6374 13.6557 -12.4276 GPRESSAVG: 6078000 -12.3965 15.6816 34.9803 14.8791 30.381 14.1698 34.2413 12.9893 -12.306 TIMING: 6078000 CPU: 15933.1, 0.00257389/step Wall: 15933.1, 0.00257389/step, 2.80411 hours remaining, 209.160156 MB of memory in use. ENERGY: 6078000 648.5450 1885.2693 1830.8734 108.4862 -212802.1125 18151.6212 0.0000 0.0000 34798.9010 -155378.4164 301.2568 -190177.3174 -155275.0550 300.3514 46.6193 78.7352 560835.7444 1.8955 1.8928 PRESSURE: 6079000 124.838 30.0101 1.06599 30.0097 73.9233 -118.405 1.06632 -118.406 -126.915 GPRESSURE: 6079000 165.1 -4.44917 57.7702 54.58 82.696 -131.337 -31.4905 -70.9832 -69.7392 PRESSAVG: 6079000 25.5759 -17.8044 13.1592 -17.8044 -7.06934 -0.973715 13.1592 -0.973672 10.9062 GPRESSAVG: 6079000 25.2199 -18.0408 12.7637 -17.8901 -6.69694 -1.60682 13.4591 -0.497458 10.565 TIMING: 6079000 CPU: 15935.6, 0.00256971/step Wall: 15935.6, 0.00256971/step, 2.79885 hours remaining, 209.160156 MB of memory in use. ENERGY: 6079000 635.3422 1861.0687 1835.2008 116.1866 -212718.4294 18168.3500 0.0000 0.0000 34764.0294 -155338.2518 300.9549 -190102.2812 -155242.3526 300.5711 23.9487 59.3522 562979.2865 9.8043 9.6960 PRESSURE: 6080000 -137.754 60.6548 24.6372 60.6545 236.315 -103.135 24.6385 -103.134 84.4355 GPRESSURE: 6080000 -50.3349 103.629 -0.265608 -2.57162 244.307 -82.2584 5.05244 -159.579 83.8845 PRESSAVG: 6080000 -22.6042 -10.1435 36.993 -10.1435 -0.220986 2.62143 36.993 2.62142 33.0756 GPRESSAVG: 6080000 -22.3866 -10.5733 36.7033 -9.91304 -0.468159 2.78746 36.95 2.45644 33.1313 TIMING: 6080000 CPU: 15938.2, 0.00257765/step Wall: 15938.2, 0.00257765/step, 2.80677 hours remaining, 209.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6080000 666.9558 1860.1097 1824.5244 101.2311 -212766.7037 18188.4198 0.0000 0.0000 34365.9892 -155759.4736 297.5090 -190125.4628 -155669.1029 299.5512 60.9989 92.6188 562268.5999 3.4168 3.4255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6080000 WRITING COORDINATES TO RESTART FILE AT STEP 6080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15942.3 LDB: ============== END OF LOAD BALANCING =============== 15942.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15942.3 LDB: ============= START OF LOAD BALANCING ============== 15942.6 LDB: Largest compute 5785 load 0.025179 is 21.0% of average load 0.119721 LDB: Average compute 0.001347 is 1.1% of average load 0.119721 LDB: TIME 15942.6 LOAD: AVG 0.119721 MAX 0.165786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 15942.6 LOAD: AVG 0.119721 MAX 0.165786 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 15942.6 LOAD: AVG 0.119721 MAX 0.165786 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 15942.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15942.6 PRESSURE: 6081000 -210.908 51.4813 55.2804 51.4812 -60.4787 40.2776 55.2816 40.278 -169.648 GPRESSURE: 6081000 -179.252 60.9304 98.0893 35.9767 -16.7906 -35.9115 64.7441 103.488 -148.283 PRESSAVG: 6081000 30.5477 10.4045 21.3803 10.4046 -4.64856 25.953 21.3803 25.9529 -21.7174 GPRESSAVG: 6081000 30.3243 11.4361 21.6049 9.73182 -4.62278 26.2018 21.3079 26.2879 -21.5561 TIMING: 6081000 CPU: 15940.9, 0.00268077/step Wall: 15940.9, 0.00268077/step, 2.91831 hours remaining, 208.187500 MB of memory in use. ENERGY: 6081000 626.9395 1875.6153 1833.2158 112.0595 -212753.5986 17856.5941 0.0000 0.0000 34284.0831 -156165.0913 296.7999 -190449.1743 -156078.9819 298.6091 -147.0115 -114.7753 561060.7850 1.3939 1.3818 PRESSURE: 6082000 -249.296 174.458 29.7575 174.458 -89.0219 53.7029 29.7571 53.7024 -340.86 GPRESSURE: 6082000 -214.961 151.207 126.64 215.893 -45.3175 26.9017 -1.7324 64.0081 -321.46 PRESSAVG: 6082000 -23.0833 10.6167 -12.2591 10.6167 10.1953 -4.72946 -12.2591 -4.72943 15.6208 GPRESSAVG: 6082000 -22.8778 9.64585 -12.5172 11.323 10.1611 -5.07835 -12.0236 -4.95965 15.5745 TIMING: 6082000 CPU: 15943.5, 0.00257172/step Wall: 15943.5, 0.00257172/step, 2.79889 hours remaining, 208.390625 MB of memory in use. ENERGY: 6082000 644.9093 1844.3968 1818.3868 116.2454 -212656.1196 17847.3438 0.0000 0.0000 34343.6750 -156041.1624 297.3158 -190384.8374 -155946.7495 298.5675 -226.3928 -193.9128 562032.2661 0.9109 0.9526 PRESSURE: 6083000 -177.534 -16.9756 73.059 -16.9759 -9.02171 -16.0003 73.0599 -15.9977 -354.51 GPRESSURE: 6083000 -153.944 -26.959 50.6057 -62.1069 3.4877 -1.61615 113.516 -69.1753 -299.847 PRESSAVG: 6083000 -6.33486 8.61666 1.60558 8.61667 15.3687 16.0871 1.60558 16.0871 4.12291 GPRESSAVG: 6083000 -6.5268 8.97211 1.61023 8.40386 15.6121 15.9913 1.26221 15.9209 4.26137 TIMING: 6083000 CPU: 15946, 0.00256674/step Wall: 15946, 0.00256674/step, 2.79276 hours remaining, 208.390625 MB of memory in use. ENERGY: 6083000 638.7698 1885.3891 1826.3669 106.7416 -212479.4446 17798.1156 0.0000 0.0000 34552.8094 -155671.2523 299.1263 -190224.0617 -155579.4942 298.7758 -180.3552 -150.1012 562300.0166 4.3856 4.4489 PRESSURE: 6084000 -92.549 -89.7445 -39.4399 -89.7444 -143.498 -51.1231 -39.4405 -51.1233 -117.913 GPRESSURE: 6084000 -69.8188 -145.41 -11.495 -89.6307 -142.996 -108.659 -91.5028 44.5341 -48.6823 PRESSAVG: 6084000 -7.12975 -8.87757 1.52384 -8.87758 1.28251 -3.80863 1.52386 -3.80856 7.96113 GPRESSAVG: 6084000 -7.15606 -8.7516 1.77779 -9.02411 1.02865 -3.37052 1.54094 -4.03059 8.15672 TIMING: 6084000 CPU: 15948.6, 0.00257699/step Wall: 15948.6, 0.00257699/step, 2.80319 hours remaining, 208.390625 MB of memory in use. ENERGY: 6084000 650.6265 1894.4602 1819.1758 96.1870 -212922.9421 18152.0846 0.0000 0.0000 34531.6044 -155778.8037 298.9428 -190310.4081 -155692.2389 299.1838 -117.9868 -87.1657 564709.3107 0.7046 0.6764 LDB: ============= START OF LOAD BALANCING ============== 15952.6 LDB: ============== END OF LOAD BALANCING =============== 15952.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15952.6 LDB: ============= START OF LOAD BALANCING ============== 15952.9 LDB: Largest compute 5785 load 0.024586 is 20.5% of average load 0.119779 LDB: Average compute 0.001351 is 1.1% of average load 0.119779 LDB: TIME 15952.9 LOAD: AVG 0.119779 MAX 0.169238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.902 MB LDB: TIME 15952.9 LOAD: AVG 0.119779 MAX 0.169238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.902 MB LDB: TIME 15952.9 LOAD: AVG 0.119779 MAX 0.169238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15952.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15952.9 PRESSURE: 6085000 -219.718 135.322 131.202 135.322 -29.8387 129.77 131.202 129.768 -137.152 GPRESSURE: 6085000 -189.958 69.2993 123.654 156.788 -19.4618 83.1015 58.9089 171.39 -70.6423 PRESSAVG: 6085000 -19.0112 9.93888 -5.66738 9.93884 -10.9742 -34.499 -5.6674 -34.499 7.84503 GPRESSAVG: 6085000 -19.0901 9.78387 -6.25442 9.94591 -10.6515 -34.5678 -5.57465 -34.6544 7.56055 TIMING: 6085000 CPU: 15951.2, 0.00259101/step Wall: 15951.2, 0.00259101/step, 2.81772 hours remaining, 209.800781 MB of memory in use. ENERGY: 6085000 640.9923 1906.5222 1810.1135 118.8534 -213045.2882 18119.5782 0.0000 0.0000 34646.7102 -155802.5183 299.9392 -190449.2285 -155706.9211 299.1348 -128.9031 -93.3541 562470.5347 -7.3801 -7.3937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6085000 WRITING COORDINATES TO RESTART FILE AT STEP 6085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6086000 139.354 -117.177 -19.962 -117.177 195.309 202.402 -19.9624 202.401 -92.9804 GPRESSURE: 6086000 185.796 -188.128 24.3327 -39.7398 191.498 194.523 -42.1785 202.138 -26.3277 PRESSAVG: 6086000 -3.03971 -2.04948 -5.62043 -2.04953 -5.99535 40.5205 -5.62042 40.5205 18.2068 GPRESSAVG: 6086000 -3.03226 -2.13902 -5.43269 -1.49783 -6.16891 40.6383 -6.1089 40.7249 18.4772 TIMING: 6086000 CPU: 15953.8, 0.00258944/step Wall: 15953.8, 0.00258944/step, 2.8153 hours remaining, 209.800781 MB of memory in use. ENERGY: 6086000 621.3982 1883.2818 1824.7687 100.6634 -212901.3301 18262.7963 0.0000 0.0000 34632.0622 -155576.3594 299.8124 -190208.4216 -155481.9084 299.6541 80.5611 116.9889 561630.0873 3.0572 3.0920 PRESSURE: 6087000 -18.9649 130.19 26.5285 130.189 -294.857 94.9671 26.5285 94.9671 -97.177 GPRESSURE: 6087000 -25.8776 190.424 52.8856 145.198 -169.076 126.86 65.9057 91.2472 -105.868 PRESSAVG: 6087000 -47.9727 -1.12257 -8.55079 -1.1226 15.3216 21.6642 -8.55082 21.6643 14.4364 GPRESSAVG: 6087000 -47.8383 -1.14614 -8.5863 -1.32615 15.3054 21.5236 -8.06333 21.5325 14.3369 TIMING: 6087000 CPU: 15956.4, 0.0025745/step Wall: 15956.4, 0.0025745/step, 2.79834 hours remaining, 209.800781 MB of memory in use. ENERGY: 6087000 665.8969 1923.1089 1855.5949 104.5152 -212639.4561 18001.2822 0.0000 0.0000 34557.4411 -155531.6168 299.1664 -190089.0580 -155440.8649 299.4947 -136.9995 -100.2740 563525.1734 -6.0715 -6.0653 PRESSURE: 6088000 -137.751 -94.033 33.5603 -94.0323 -107.182 -45.0067 33.5601 -45.0077 -63.7635 GPRESSURE: 6088000 -103.207 -72.3031 -26.7038 -95.654 -15.7842 29.8658 19.2841 -51.2532 -87.2375 PRESSAVG: 6088000 -22.2125 13.2302 -4.91743 13.2302 17.3256 17.0999 -4.91741 17.0999 -7.52217 GPRESSAVG: 6088000 -22.2069 13.4653 -4.63774 13.2045 17.3313 16.9882 -5.11282 17.402 -7.53929 TIMING: 6088000 CPU: 15958.9, 0.00257855/step Wall: 15958.9, 0.00257855/step, 2.80203 hours remaining, 209.800781 MB of memory in use. ENERGY: 6088000 634.3517 1905.8887 1827.9130 110.8411 -212359.1987 18025.9342 0.0000 0.0000 34413.7158 -155440.5542 297.9222 -189854.2700 -155345.2051 299.3109 -102.8988 -68.7428 562386.1098 -4.1363 -4.1383 LDB: ============= START OF LOAD BALANCING ============== 15963 LDB: ============== END OF LOAD BALANCING =============== 15963 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15963 LDB: ============= START OF LOAD BALANCING ============== 15963.2 LDB: Largest compute 5785 load 0.024815 is 20.7% of average load 0.119785 LDB: Average compute 0.001351 is 1.1% of average load 0.119785 LDB: TIME 15963.2 LOAD: AVG 0.119785 MAX 0.166257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.164 MB LDB: TIME 15963.2 LOAD: AVG 0.119785 MAX 0.166257 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.367 MB LDB: TIME 15963.2 LOAD: AVG 0.119785 MAX 0.166257 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.367 MB LDB: ============== END OF LOAD BALANCING =============== 15963.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15963.2 PRESSURE: 6089000 21.499 108.405 -3.94458 108.405 -144.987 -71.448 -3.94419 -71.4477 -96.5368 GPRESSURE: 6089000 65.809 62.3204 12.8773 133.763 -90.5242 -16.1099 -15.0385 -157.854 -103.969 PRESSAVG: 6089000 -5.90537 8.31539 22.1239 8.31539 -13.6935 5.32817 22.1239 5.32813 11.0305 GPRESSAVG: 6089000 -5.80357 8.48494 21.446 8.25185 -13.787 5.58892 21.9808 5.00219 11.0802 TIMING: 6089000 CPU: 15961.5, 0.00259297/step Wall: 15961.5, 0.00259297/step, 2.81697 hours remaining, 209.871094 MB of memory in use. ENERGY: 6089000 590.7159 1859.9341 1830.0003 111.0823 -212565.3766 18047.5393 0.0000 0.0000 34546.8206 -155579.2840 299.0745 -190126.1046 -155483.6625 299.3697 -73.3418 -42.8948 563386.8638 -2.8561 -2.8368 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6090000 WRITING COORDINATES TO RESTART FILE AT STEP 6090000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6090000 77.9541 70.9559 64.8205 70.9559 25.8832 -152.989 64.8204 -152.989 -132.826 GPRESSURE: 6090000 129.964 82.5913 28.5346 56.8853 47.6061 -173.932 92.4591 -156.99 -102.724 PRESSAVG: 6090000 -14.4028 11.9543 5.79095 11.9543 17.6046 17.4962 5.79093 17.4962 4.36298 GPRESSAVG: 6090000 -14.3761 11.9273 5.88998 12.074 17.7202 17.0477 5.90817 17.6161 4.28044 TIMING: 6090000 CPU: 15964.1, 0.00258869/step Wall: 15964.1, 0.00258869/step, 2.81161 hours remaining, 209.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6090000 644.8189 1861.6697 1844.3200 113.8346 -213063.5485 18255.4031 0.0000 0.0000 34654.8436 -155688.6584 300.0096 -190343.5021 -155589.4761 299.1890 -9.6629 24.9486 562943.2434 2.5216 2.5415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6090000 WRITING VELOCITIES TO RESTART FILE AT STEP 6090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6091000 -165.41 90.8224 -146.978 90.8216 0.108099 62.8123 -146.977 62.8142 -42.5834 GPRESSURE: 6091000 -151.679 34.2324 -224.879 121.741 1.59985 77.4102 -127.885 76.425 40.6851 PRESSAVG: 6091000 -3.56893 -12.9037 -9.27026 -12.9038 -23.9024 -20.5749 -9.27025 -20.5749 40.0768 GPRESSAVG: 6091000 -4.15673 -12.5695 -9.68469 -13.272 -23.6869 -20.4815 -9.11337 -21.0009 40.5548 TIMING: 6091000 CPU: 15966.7, 0.00258233/step Wall: 15966.7, 0.00258233/step, 2.80398 hours remaining, 209.996094 MB of memory in use. ENERGY: 6091000 638.9057 1927.9041 1833.1459 107.4649 -212455.0506 17874.9230 0.0000 0.0000 34464.7615 -155607.9455 298.3641 -190072.7070 -155515.7639 298.8318 -69.2952 -36.4648 561532.5891 4.2018 4.2370 PRESSURE: 6092000 150.417 110.178 -139.975 110.178 267.098 153.299 -139.975 153.298 -130.635 GPRESSURE: 6092000 129.473 130.728 -186.198 77.3755 317.011 135.597 -91.8318 48.3262 -77.0062 PRESSAVG: 6092000 31.1334 12.5701 -6.67981 12.5701 -22.4387 -15.5913 -6.67978 -15.5913 -8.51611 GPRESSAVG: 6092000 31.4259 12.0286 -6.18822 13.2468 -22.6898 -15.3466 -6.745 -15.5739 -8.38723 TIMING: 6092000 CPU: 15969.3, 0.00257762/step Wall: 15969.3, 0.00257762/step, 2.79815 hours remaining, 209.996094 MB of memory in use. ENERGY: 6092000 651.7929 1859.7152 1825.6421 111.2569 -212911.2837 18341.3063 0.0000 0.0000 34658.5406 -155463.0296 300.0416 -190121.5702 -155368.5853 299.8954 95.6265 123.1593 561989.3646 0.0595 0.1163 LDB: ============= START OF LOAD BALANCING ============== 15973.3 LDB: ============== END OF LOAD BALANCING =============== 15973.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15973.3 LDB: ============= START OF LOAD BALANCING ============== 15973.6 LDB: Largest compute 5785 load 0.025311 is 21.1% of average load 0.119769 LDB: Average compute 0.001350 is 1.1% of average load 0.119769 LDB: TIME 15973.6 LOAD: AVG 0.119769 MAX 0.167187 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 15973.6 LOAD: AVG 0.119769 MAX 0.167187 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 15973.6 LOAD: AVG 0.119769 MAX 0.167187 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: ============== END OF LOAD BALANCING =============== 15973.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15973.6 PRESSURE: 6093000 -69.6264 52.6086 -15.6651 52.6093 -31.881 47.4246 -15.6647 47.4257 -318.658 GPRESSURE: 6093000 -67.868 93.2347 -18.9866 38.8629 30.0203 -68.5947 -70.4225 161.986 -277.248 PRESSAVG: 6093000 -2.53491 17.5165 -35.6881 17.5165 55.2029 4.2024 -35.6881 4.20242 -49.0188 GPRESSAVG: 6093000 -2.7318 17.5475 -35.4949 17.3697 55.3268 3.93255 -36.049 4.41655 -48.81 TIMING: 6093000 CPU: 15971.9, 0.00259819/step Wall: 15971.9, 0.00259819/step, 2.81976 hours remaining, 209.929688 MB of memory in use. ENERGY: 6093000 633.4178 1887.0364 1831.2517 95.7271 -212808.5299 18034.1809 0.0000 0.0000 34707.2000 -155619.7160 300.4629 -190326.9160 -155530.7568 299.6107 -140.0550 -105.0319 562020.6918 1.2164 1.2617 PRESSURE: 6094000 -50.1242 -43.7174 125.867 -43.7178 46.4709 166.111 125.866 166.111 -162.552 GPRESSURE: 6094000 -34.0148 -56.2693 61.8206 -104.928 65.3222 250.741 222.265 130.144 -98.5117 PRESSAVG: 6094000 -7.95788 3.41708 47.5331 3.41707 3.22925 1.06454 47.5331 1.06456 -3.24748 GPRESSAVG: 6094000 -7.94275 3.01362 47.6747 3.99385 3.33723 1.07753 47.6623 1.10271 -3.33706 TIMING: 6094000 CPU: 15974.5, 0.00258583/step Wall: 15974.5, 0.00258583/step, 2.80562 hours remaining, 210.000000 MB of memory in use. ENERGY: 6094000 638.8287 1873.5895 1833.0462 106.4150 -212774.7752 18105.3379 0.0000 0.0000 34645.4054 -155572.1525 299.9279 -190217.5579 -155474.5379 299.0219 -55.4019 -22.4014 562382.5913 -2.6587 -2.6475 PRESSURE: 6095000 -321.961 127.864 16.2348 127.864 -81.1231 -11.4975 16.2364 -11.4982 -327.512 GPRESSURE: 6095000 -292.041 66.2398 34.9334 221.739 -63.9248 -6.52054 -45.4354 -23.7613 -268.491 PRESSAVG: 6095000 8.3015 -0.659577 3.32958 -0.659559 -15.9686 -5.74285 3.32961 -5.74283 5.72662 GPRESSAVG: 6095000 8.33494 -0.367082 2.59778 -1.18009 -16.0453 -5.53166 3.50648 -5.86604 5.67395 TIMING: 6095000 CPU: 15977, 0.00257902/step Wall: 15977, 0.00257902/step, 2.79752 hours remaining, 210.000000 MB of memory in use. ENERGY: 6095000 642.3949 1902.4948 1838.7597 123.2723 -212707.3881 17926.6123 0.0000 0.0000 34536.8954 -155736.9587 298.9886 -190273.8541 -155643.1655 299.3732 -243.5323 -208.1523 564094.7728 -0.6468 -0.6788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6095000 WRITING COORDINATES TO RESTART FILE AT STEP 6095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6096000 98.2376 90.1828 177.621 90.1829 226.78 -7.59343 177.622 -7.593 -242.17 GPRESSURE: 6096000 153.874 67.4771 205.621 67.6494 272.079 1.75029 171.99 2.80073 -252.188 PRESSAVG: 6096000 26.7055 2.32842 2.0658 2.32845 29.8748 -11.7793 2.06578 -11.7793 -45.9526 GPRESSAVG: 6096000 26.6331 2.49473 2.392 2.38891 30.0531 -12.0025 2.30333 -11.5976 -46.1928 TIMING: 6096000 CPU: 15979.7, 0.00264126/step Wall: 15979.7, 0.00264126/step, 2.8643 hours remaining, 210.000000 MB of memory in use. ENERGY: 6096000 693.6934 1912.3105 1824.5713 113.1140 -212795.9374 18094.6674 0.0000 0.0000 34536.8215 -155620.7593 298.9879 -190157.5808 -155522.8019 299.1731 27.6160 57.9216 561418.1376 3.5426 3.4978 LDB: ============= START OF LOAD BALANCING ============== 15983.7 LDB: ============== END OF LOAD BALANCING =============== 15983.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15983.7 LDB: ============= START OF LOAD BALANCING ============== 15984 LDB: Largest compute 5795 load 0.024658 is 20.6% of average load 0.119791 LDB: Average compute 0.001351 is 1.1% of average load 0.119791 LDB: TIME 15984 LOAD: AVG 0.119791 MAX 0.166548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.957 MB LDB: TIME 15984 LOAD: AVG 0.119791 MAX 0.166548 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.957 MB LDB: TIME 15984 LOAD: AVG 0.119791 MAX 0.166548 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.957 MB LDB: ============== END OF LOAD BALANCING =============== 15984 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15984 PRESSURE: 6097000 -121.224 -110.213 -52.2077 -110.213 37.4871 57.1765 -52.2086 57.1755 -176.505 GPRESSURE: 6097000 -57.4424 -114.586 17.0623 -73.3629 76.5501 102.58 -85.1784 90.5845 -177.301 PRESSAVG: 6097000 -6.86237 15.1485 12.1404 15.1485 -2.76284 8.4504 12.1404 8.45038 -1.77994 GPRESSAVG: 6097000 -6.84941 15.0046 12.0157 15.2898 -3.10683 8.67617 12.2654 8.05979 -1.48807 TIMING: 6097000 CPU: 15982.3, 0.00259326/step Wall: 15982.3, 0.00259326/step, 2.81153 hours remaining, 209.218750 MB of memory in use. ENERGY: 6097000 651.5279 1875.3170 1802.0583 112.5958 -212921.5624 18187.6162 0.0000 0.0000 34563.9868 -155728.4604 299.2231 -190292.4472 -155630.4399 298.8688 -86.7473 -52.7311 562625.2809 -3.8017 -3.8148 PRESSURE: 6098000 -92.619 60.4205 -211.549 60.4196 41.5282 26.6459 -211.548 26.6453 -76.2387 GPRESSURE: 6098000 -109.768 -29.6518 -176.584 31.4198 93.074 -9.20678 -175.299 67.1514 -17.8751 PRESSAVG: 6098000 -18.442 32.8749 22.1978 32.8749 -18.9337 2.81565 22.1978 2.81562 32.9242 GPRESSAVG: 6098000 -18.5014 33.2233 22.5867 32.7469 -19.0494 2.71391 21.7477 3.10846 32.9304 TIMING: 6098000 CPU: 15984.9, 0.00257054/step Wall: 15984.9, 0.00257054/step, 2.78618 hours remaining, 209.218750 MB of memory in use. ENERGY: 6098000 628.7092 1861.2240 1832.2719 93.5577 -212995.1815 18216.1591 0.0000 0.0000 34511.7249 -155851.5346 298.7707 -190363.2595 -155750.4840 299.2442 -42.4432 -11.5230 561616.0410 -1.4838 -1.5401 PRESSURE: 6099000 -273.293 160.438 7.04338 160.437 71.8348 -100.387 7.04258 -100.389 -369.104 GPRESSURE: 6099000 -244.664 172.259 11.0473 107.021 103.658 -71.737 122.57 -123.169 -337.188 PRESSAVG: 6099000 3.96912 19.0602 -2.70487 19.0602 23.3652 -2.16398 -2.7049 -2.16398 -9.63114 GPRESSAVG: 6099000 4.33981 18.7601 -2.62761 19.4487 23.3256 -2.24105 -2.73014 -2.62298 -9.93112 TIMING: 6099000 CPU: 15987.4, 0.00258318/step Wall: 15987.4, 0.00258318/step, 2.79916 hours remaining, 209.218750 MB of memory in use. ENERGY: 6099000 670.6461 1858.6516 1838.1654 104.0093 -213054.1278 18184.6125 0.0000 0.0000 34479.5142 -155918.5286 298.4918 -190398.0428 -155824.1597 298.6253 -190.1873 -159.3978 564767.0593 5.9011 5.9114 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6100000 WRITING COORDINATES TO RESTART FILE AT STEP 6100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6100000 -119.213 139.412 116.258 139.412 -147.163 -54.5302 116.258 -54.5306 -233.04 GPRESSURE: 6100000 -98.6624 118.926 121.97 143.656 -111.048 -69.3772 99.736 -53.539 -192.336 PRESSAVG: 6100000 -17.4477 -19.1225 6.42772 -19.1225 24.7334 2.21853 6.42775 2.21853 -12.6484 GPRESSAVG: 6100000 -17.676 -19.0036 6.38422 -19.3466 25.0589 2.64158 6.59644 2.7822 -12.6482 TIMING: 6100000 CPU: 15990, 0.00261261/step Wall: 15990, 0.00261261/step, 2.83033 hours remaining, 209.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6100000 628.7147 1903.3336 1839.1674 105.8140 -212454.1480 17766.8601 0.0000 0.0000 34558.0122 -155652.2461 299.1714 -190210.2582 -155560.4291 299.1814 -166.4719 -134.0155 562360.3046 -1.7876 -1.7551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100000 LDB: ============= START OF LOAD BALANCING ============== 15994.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15994.1 LDB: =============== DONE WITH MIGRATION ================ 15994.1 LDB: ============= START OF LOAD BALANCING ============== 15994.3 LDB: Largest compute 5795 load 0.025197 is 21.0% of average load 0.119730 LDB: Average compute 0.001352 is 1.1% of average load 0.119730 LDB: TIME 15994.3 LOAD: AVG 0.11973 MAX 0.167917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 15994.3 LOAD: AVG 0.11973 MAX 0.167917 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 15994.3 LOAD: AVG 0.11973 MAX 0.167917 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: ============== END OF LOAD BALANCING =============== 15994.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15994.3 PRESSURE: 6101000 -137.993 -57.8135 6.58832 -57.8136 -180.322 25.4712 6.5883 25.4713 -280.031 GPRESSURE: 6101000 -76.2808 -76.4781 77.638 -116.066 -181.414 25.5879 19.4233 3.96958 -254.776 PRESSAVG: 6101000 -29.4516 4.41124 34.9162 4.41122 -22.1542 -5.4719 34.9162 -5.47197 53.2411 GPRESSAVG: 6101000 -29.1839 4.21407 34.94 4.51995 -22.2042 -5.88385 34.6213 -5.48534 53.2283 TIMING: 6101000 CPU: 15992.6, 0.00258329/step Wall: 15992.6, 0.00258329/step, 2.79785 hours remaining, 210.441406 MB of memory in use. ENERGY: 6101000 640.0046 1937.6630 1795.3632 97.1525 -212567.1540 17861.2887 0.0000 0.0000 34661.7136 -155573.9682 300.0691 -190235.6819 -155473.9031 299.7828 -199.4486 -170.8235 562953.6476 0.5451 0.6134 PRESSURE: 6102000 32.6207 -2.14283 4.17404 -2.14223 94.8549 -81.1223 4.17511 -81.1232 -51.2653 GPRESSURE: 6102000 117.589 60.2323 -41.374 -55.022 127.939 31.1101 16.0952 -125.804 -69.2485 PRESSAVG: 6102000 13.3859 4.8833 -14.33 4.88333 -13.4191 -7.45894 -14.3299 -7.45895 7.7991 GPRESSAVG: 6102000 13.2375 5.07685 -14.5564 4.9396 -13.4855 -7.12625 -13.4159 -7.70666 8.00656 TIMING: 6102000 CPU: 15995.2, 0.00256603/step Wall: 15995.2, 0.00256603/step, 2.77844 hours remaining, 210.441406 MB of memory in use. ENERGY: 6102000 638.7625 1846.4996 1839.3690 106.8764 -212538.4030 18039.8357 0.0000 0.0000 34511.5197 -155555.5401 298.7689 -190067.0598 -155471.5082 299.4372 25.4035 58.7596 561877.6287 2.5886 2.5862 PRESSURE: 6103000 118.116 -172.381 -73.7557 -172.381 79.0359 -68.1508 -73.7559 -68.1512 -329.241 GPRESSURE: 6103000 109.718 -195.414 -43.3938 -202.503 85.1298 8.51869 -123.809 -42.8601 -217.559 PRESSAVG: 6103000 -12.0284 -10.8007 6.47394 -10.8007 11.3208 -34.0902 6.47388 -34.0902 21.5213 GPRESSAVG: 6103000 -12.0106 -10.4503 6.58087 -10.7728 11.4215 -34.1455 5.93757 -34.3576 21.5997 TIMING: 6103000 CPU: 15997.8, 0.00257402/step Wall: 15997.8, 0.00257402/step, 2.78637 hours remaining, 210.441406 MB of memory in use. ENERGY: 6103000 684.0412 1908.4208 1802.4556 109.2071 -212682.0530 18060.8358 0.0000 0.0000 34671.8196 -155445.2728 300.1566 -190117.0924 -155353.7080 300.1226 -44.0296 -7.5706 562550.1438 6.9379 7.0035 PRESSURE: 6104000 74.8828 55.5275 -67.9609 55.5266 -120.664 -12.7614 -67.9619 -12.7618 159.311 GPRESSURE: 6104000 77.5414 50.6277 -30.8246 33.3768 -44.1682 50.1703 -75.1101 -44.9926 191.11 PRESSAVG: 6104000 11.0262 4.53691 -1.98503 4.53686 9.84767 2.96199 -1.985 2.96199 -15.3627 GPRESSAVG: 6104000 10.98 4.5376 -1.7795 4.98964 9.76173 3.02115 -1.72921 3.539 -15.4209 TIMING: 6104000 CPU: 16000.3, 0.00256495/step Wall: 16000.3, 0.00256495/step, 2.77584 hours remaining, 210.441406 MB of memory in use. ENERGY: 6104000 629.8412 1897.8613 1817.9921 102.0127 -212662.1899 18180.8887 0.0000 0.0000 34770.6802 -155262.9136 301.0125 -190033.5939 -155166.9664 300.8810 37.8432 74.8278 560813.5972 1.8370 1.7736 LDB: ============= START OF LOAD BALANCING ============== 16004.4 LDB: ============== END OF LOAD BALANCING =============== 16004.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16004.4 LDB: ============= START OF LOAD BALANCING ============== 16004.6 LDB: Largest compute 5797 load 0.024051 is 20.1% of average load 0.119732 LDB: Average compute 0.001348 is 1.1% of average load 0.119732 LDB: TIME 16004.6 LOAD: AVG 0.119732 MAX 0.167417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 16004.6 LOAD: AVG 0.119732 MAX 0.167417 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 16004.6 LOAD: AVG 0.119732 MAX 0.167417 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16004.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16004.6 PRESSURE: 6105000 221.023 169.512 -87.1382 169.512 177.809 27.3029 -87.1384 27.3029 508.53 GPRESSURE: 6105000 306.683 136.538 14.3459 131.689 240.613 -20.6624 -78.0551 53.9015 455.141 PRESSAVG: 6105000 16.5332 -22.2213 1.83414 -22.2212 -15.7675 -1.03399 1.83419 -1.03401 1.78177 GPRESSAVG: 6105000 16.7776 -22.2811 1.99159 -22.3608 -15.8376 -1.08863 1.44096 -0.950128 1.6714 TIMING: 6105000 CPU: 16002.9, 0.00258181/step Wall: 16002.9, 0.00258181/step, 2.79338 hours remaining, 209.101562 MB of memory in use. ENERGY: 6105000 613.0456 1906.8961 1775.4800 99.7586 -213325.4305 18661.7018 0.0000 0.0000 34753.9598 -155514.5885 300.8677 -190268.5483 -155418.7219 300.0796 302.4543 334.1457 561887.9169 0.8491 0.8705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6105000 WRITING COORDINATES TO RESTART FILE AT STEP 6105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6106000 72.1057 -0.953934 -89.0776 -0.953505 -10.2783 70.0233 -89.077 70.0222 5.71546 GPRESSURE: 6106000 66.7012 -6.29127 -86.8904 36.455 42.338 14.5887 -43.7392 98.0402 64.1055 PRESSAVG: 6106000 -25.047 22.0767 14.2371 22.0767 4.17853 -36.5618 14.2371 -36.5618 23.2425 GPRESSAVG: 6106000 -25.0728 22.3289 14.2309 21.7532 4.08717 -36.4206 14.1926 -36.6826 23.3223 TIMING: 6106000 CPU: 16005.8, 0.00289479/step Wall: 16005.8, 0.00289479/step, 3.1312 hours remaining, 209.304688 MB of memory in use. ENERGY: 6106000 664.0352 1907.2893 1834.7361 108.3334 -212590.0301 18122.0768 0.0000 0.0000 34391.2836 -155562.2756 297.7280 -189953.5592 -155474.8385 299.4298 22.5143 57.7149 561702.1788 0.7913 0.7789 PRESSURE: 6107000 -145.18 -28.2351 -44.5536 -28.2352 -218.65 36.6134 -44.5524 36.6127 -230.539 GPRESSURE: 6107000 -56.0704 -98.5931 -14.4594 107.386 -227.055 29.5039 -91.4599 64.3009 -216.521 PRESSAVG: 6107000 -0.301359 7.9857 6.2658 7.98573 -11.6152 18.101 6.26583 18.101 23.6031 GPRESSAVG: 6107000 -0.192539 7.91554 6.11088 8.3517 -11.6816 18.1432 6.53201 18.0966 23.7554 TIMING: 6107000 CPU: 16008.4, 0.00257043/step Wall: 16008.4, 0.00257043/step, 2.77963 hours remaining, 209.304688 MB of memory in use. ENERGY: 6107000 652.3689 1855.3945 1839.1638 98.8762 -212237.4227 17852.4056 0.0000 0.0000 34515.2633 -155423.9504 298.8013 -189939.2137 -155338.6273 300.3869 -198.1229 -166.5486 562933.1302 3.8955 3.9604 PRESSURE: 6108000 90.4003 -181.533 -102.713 -181.532 -28.8773 159.44 -102.712 159.439 268.714 GPRESSURE: 6108000 113.181 -120.388 -128.075 -203.613 -23.1822 67.6043 -84.7893 193.64 331.006 PRESSAVG: 6108000 39.6632 24.0804 3.28058 24.0804 -6.88661 17.9128 3.28056 17.9128 -8.61176 GPRESSAVG: 6108000 39.5385 23.6806 3.4439 24.6493 -6.84045 18.3122 2.98538 17.6142 -8.59604 TIMING: 6108000 CPU: 16011, 0.00257505/step Wall: 16011, 0.00257505/step, 2.78392 hours remaining, 209.304688 MB of memory in use. ENERGY: 6108000 635.4428 1923.7108 1818.8522 110.9720 -213075.1394 18360.3281 0.0000 0.0000 34601.3991 -155624.4344 299.5470 -190225.8335 -155527.8144 299.6653 110.0792 140.3348 561817.4235 8.0550 8.0340 LDB: ============= START OF LOAD BALANCING ============== 16015 LDB: ============== END OF LOAD BALANCING =============== 16015 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16015 LDB: ============= START OF LOAD BALANCING ============== 16015.2 LDB: Largest compute 5795 load 0.023484 is 19.6% of average load 0.119801 LDB: Average compute 0.001345 is 1.1% of average load 0.119801 LDB: TIME 16015.2 LOAD: AVG 0.119801 MAX 0.167496 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.133 MB LDB: TIME 16015.2 LOAD: AVG 0.119801 MAX 0.167496 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.207 MB LDB: TIME 16015.2 LOAD: AVG 0.119801 MAX 0.167496 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16015.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16015.3 PRESSURE: 6109000 -183.607 10.53 -58.4424 10.5301 -63.2767 113.062 -58.4417 113.06 8.93235 GPRESSURE: 6109000 -126.571 112.357 -21.3648 -25.5896 -9.15746 165.538 -52.5974 41.2388 -1.42208 PRESSAVG: 6109000 -13.3219 -38.9587 -20.714 -38.9587 -14.1632 19.9756 -20.714 19.9755 36.557 GPRESSAVG: 6109000 -13.2173 -38.9051 -20.8109 -39.3989 -14.2449 19.6848 -20.9426 20.3834 36.449 TIMING: 6109000 CPU: 16013.5, 0.00258873/step Wall: 16013.5, 0.00258873/step, 2.79799 hours remaining, 209.136719 MB of memory in use. ENERGY: 6109000 643.8772 1907.4113 1817.7446 111.9154 -212885.7777 17882.6569 0.0000 0.0000 34581.2858 -155940.8864 299.3728 -190522.1722 -155847.2690 299.2338 -79.3170 -45.7168 561576.2908 3.0240 2.9956 PRESSURE: 6110000 160.395 -45.0544 -9.30372 -45.0538 156.388 -35.649 -9.30557 -35.6497 65.4769 GPRESSURE: 6110000 145.156 -94.6236 13.9951 -36.6528 175.757 -92.2443 -38.6439 -64.4931 174.278 PRESSAVG: 6110000 16.613 -20.723 -21.5085 -20.7229 -26.8493 4.22347 -21.5085 4.22348 -0.103741 GPRESSAVG: 6110000 16.7112 -20.2631 -21.5537 -20.8578 -26.7181 4.38102 -21.4322 4.073 0.0203881 TIMING: 6110000 CPU: 16016.1, 0.00257421/step Wall: 16016.1, 0.00257421/step, 2.78157 hours remaining, 209.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6110000 624.1731 1883.3506 1838.8880 105.5062 -213339.2968 18268.4766 0.0000 0.0000 34707.8647 -155911.0376 300.4687 -190618.9023 -155810.2521 298.7348 127.4198 165.0640 559439.0581 -3.4467 -3.3288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6110000 WRITING COORDINATES TO RESTART FILE AT STEP 6110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6111000 324.368 -91.1589 -136.795 -91.1601 125.457 163.841 -136.795 163.841 -15.3273 GPRESSURE: 6111000 290.45 -152.514 -163.68 -114.624 172.43 121.607 -106.518 179.123 78.5552 PRESSAVG: 6111000 14.3848 -9.16531 15.5308 -9.16532 3.65194 9.2941 15.5309 9.29406 -12.6587 GPRESSAVG: 6111000 13.9927 -9.20193 15.9747 -9.33248 3.67165 9.41135 15.4585 9.06116 -12.3872 TIMING: 6111000 CPU: 16018.8, 0.00264692/step Wall: 16018.8, 0.00264692/step, 2.85941 hours remaining, 209.339844 MB of memory in use. ENERGY: 6111000 639.4125 1904.2097 1835.4873 104.5913 -213315.1304 18462.0540 0.0000 0.0000 34490.0849 -155879.2907 298.5833 -190369.3756 -155775.5153 298.5104 144.8326 180.4783 560607.7833 1.7927 1.7590 PRESSURE: 6112000 -114.069 -39.0508 -71.6489 -39.0515 161.002 179.123 -71.6487 179.122 93.7953 GPRESSURE: 6112000 29.5204 -106.115 -42.1869 53.0055 102.375 117.187 -44.1117 229.568 101.164 PRESSAVG: 6112000 4.47924 0.7435 11.1176 0.743476 -3.24305 -13.3549 11.1176 -13.3549 -29.2067 GPRESSAVG: 6112000 5.13999 0.46335 10.7074 0.696057 -3.17399 -13.3809 10.9852 -13.2468 -29.7591 TIMING: 6112000 CPU: 16021.3, 0.00256775/step Wall: 16021.3, 0.00256775/step, 2.77316 hours remaining, 209.339844 MB of memory in use. ENERGY: 6112000 640.5750 1871.5010 1831.9900 101.9831 -213006.8633 18248.7538 0.0000 0.0000 34473.4020 -155838.6585 298.4389 -190312.0604 -155746.3346 298.6754 46.9095 77.6864 561299.5636 -9.3235 -9.2644 LDB: ============= START OF LOAD BALANCING ============== 16025.4 LDB: ============== END OF LOAD BALANCING =============== 16025.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16025.4 LDB: ============= START OF LOAD BALANCING ============== 16025.6 LDB: Largest compute 5795 load 0.023649 is 19.8% of average load 0.119681 LDB: Average compute 0.001351 is 1.1% of average load 0.119681 LDB: TIME 16025.6 LOAD: AVG 0.119681 MAX 0.168759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 16025.6 LOAD: AVG 0.119681 MAX 0.168759 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.688 MB LDB: TIME 16025.6 LOAD: AVG 0.119681 MAX 0.168759 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.688 MB LDB: ============== END OF LOAD BALANCING =============== 16025.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16025.6 PRESSURE: 6113000 57.6878 -80.5063 87.1439 -80.5058 22.1555 158.37 87.1435 158.37 142.963 GPRESSURE: 6113000 72.4605 -83.8398 70.5308 -95.3291 126.675 96.1662 73.6691 204.84 129.637 PRESSAVG: 6113000 -2.11983 -2.51796 26.4222 -2.51794 2.23947 -1.0486 26.4222 -1.04857 8.71813 GPRESSAVG: 6113000 -2.5447 -2.43621 26.6261 -2.43847 2.26436 -1.05426 26.5346 -0.903305 9.18839 TIMING: 6113000 CPU: 16023.9, 0.00257806/step Wall: 16023.9, 0.00257806/step, 2.78359 hours remaining, 209.359375 MB of memory in use. ENERGY: 6113000 617.9111 1933.9938 1819.4848 99.3225 -213230.7187 18493.4848 0.0000 0.0000 34537.1589 -155729.3628 298.9908 -190266.5217 -155638.4929 298.7395 74.2686 109.5906 562978.1309 2.9459 2.9694 PRESSURE: 6114000 203.506 -211.92 113.7 -211.92 -154.368 89.2288 113.699 89.2271 356.096 GPRESSURE: 6114000 189.068 -217.529 -34.928 -101.78 -50.5841 85.0318 156.936 88.7798 377.307 PRESSAVG: 6114000 -0.0737844 -13.3268 30.483 -13.3268 -29.0782 17.0988 30.483 17.0988 43.9152 GPRESSAVG: 6114000 0.0596422 -13.1434 30.4228 -13.5593 -28.9978 17.4059 30.4256 16.981 44.1053 TIMING: 6114000 CPU: 16026.5, 0.00256354/step Wall: 16026.5, 0.00256354/step, 2.7672 hours remaining, 209.359375 MB of memory in use. ENERGY: 6114000 637.9195 1927.6208 1834.2782 117.4119 -213253.9232 18361.4256 0.0000 0.0000 34746.9141 -155628.3531 300.8067 -190375.2672 -155535.8037 299.3510 135.0780 171.9304 560599.3965 4.9211 5.0557 PRESSURE: 6115000 -67.81 63.174 153.439 63.1738 -143.343 57.9635 153.439 57.9627 -30.6348 GPRESSURE: 6115000 -32.5692 -15.9993 123.898 61.3948 -77.2653 30.7354 119.277 130.644 -34.6415 PRESSAVG: 6115000 50.8188 24.7281 16.5736 24.7281 -54.3032 8.25683 16.5736 8.25687 1.34195 GPRESSAVG: 6115000 50.771 24.1974 16.6545 24.8196 -54.323 7.84085 16.4813 8.85601 1.30126 TIMING: 6115000 CPU: 16029, 0.00256766/step Wall: 16029, 0.00256766/step, 2.77094 hours remaining, 209.359375 MB of memory in use. ENERGY: 6115000 668.1187 1883.7495 1839.3940 110.8115 -212715.4858 18250.0765 0.0000 0.0000 34483.3677 -155479.9679 298.5252 -189963.3356 -155388.4428 299.9287 -80.5961 -48.1587 564212.8020 -0.7142 -0.7502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6115000 WRITING COORDINATES TO RESTART FILE AT STEP 6115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6116000 -221.295 39.8183 -105.733 39.8184 242.334 86.7737 -105.733 86.7728 -62.2821 GPRESSURE: 6116000 -186.478 -98.0242 -103.957 56.9113 252.424 62.2905 -14.745 57.3889 -10.4668 PRESSAVG: 6116000 38.4505 -7.62121 15.3785 -7.6212 -14.9564 30.9112 15.3785 30.9112 -19.8991 GPRESSAVG: 6116000 38.2138 -8.07559 15.7175 -7.25086 -14.7715 30.8855 15.056 30.206 -19.8128 TIMING: 6116000 CPU: 16031.7, 0.00260431/step Wall: 16031.7, 0.00260431/step, 2.80977 hours remaining, 209.359375 MB of memory in use. ENERGY: 6116000 627.5309 1936.4016 1838.7916 102.3987 -212895.5452 18080.7855 0.0000 0.0000 34466.4157 -155843.2212 298.3784 -190309.6369 -155745.5224 299.2358 -13.7479 18.4934 561926.0594 1.1983 1.2098 LDB: ============= START OF LOAD BALANCING ============== 16035.7 LDB: ============== END OF LOAD BALANCING =============== 16035.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16035.7 LDB: ============= START OF LOAD BALANCING ============== 16035.9 LDB: Largest compute 5795 load 0.024569 is 20.5% of average load 0.119749 LDB: Average compute 0.001350 is 1.1% of average load 0.119749 LDB: TIME 16035.9 LOAD: AVG 0.119749 MAX 0.16583 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 16035.9 LOAD: AVG 0.119749 MAX 0.16583 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 16035.9 LOAD: AVG 0.119749 MAX 0.16583 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16035.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16035.9 PRESSURE: 6117000 -169.077 18.9296 -168.364 18.9297 -231.494 -55.448 -168.364 -55.4475 -50.3298 GPRESSURE: 6117000 -147.979 51.7223 -127.254 -58.7207 -166.427 -87.7973 -144.448 -13.0051 -32.1848 PRESSAVG: 6117000 30.1207 -10.1078 -2.20508 -10.1078 -29.8603 1.46511 -2.20506 1.4651 -2.4942 GPRESSAVG: 6117000 30.4969 -9.33536 -2.40636 -10.3019 -30.2114 1.79911 -1.96692 1.11833 -2.62552 TIMING: 6117000 CPU: 16034.2, 0.00257609/step Wall: 16034.2, 0.00257609/step, 2.77859 hours remaining, 208.695312 MB of memory in use. ENERGY: 6117000 628.8333 1938.2656 1818.6182 97.4014 -212394.8800 17707.2128 0.0000 0.0000 34666.5575 -155537.9913 300.1111 -190204.5487 -155451.1852 298.9723 -150.3003 -115.5305 561439.3422 -0.7446 -0.7800 PRESSURE: 6118000 168.193 -43.3753 -197.977 -43.3757 -43.2574 61.6473 -197.976 61.6475 -170.417 GPRESSURE: 6118000 140.549 -71.9721 -178.606 -55.7291 -40.3018 118.126 -135.15 -46.877 -40.7092 PRESSAVG: 6118000 30.0325 -21.5552 -25.1054 -21.5552 -34.4297 -1.15563 -25.1054 -1.15563 3.92624 GPRESSAVG: 6118000 29.892 -21.895 -25.3184 -21.2178 -34.2488 -1.66076 -24.857 -0.430826 3.95763 TIMING: 6118000 CPU: 16036.8, 0.00255869/step Wall: 16036.8, 0.00255869/step, 2.75912 hours remaining, 209.097656 MB of memory in use. ENERGY: 6118000 631.5511 1864.9816 1793.7166 120.3707 -212649.2463 18200.0881 0.0000 0.0000 34581.4072 -155457.1310 299.3739 -190038.5382 -155354.3284 299.6596 -15.1604 19.8458 561881.3392 -0.1570 -0.1331 PRESSURE: 6119000 -323.96 -23.2836 115.394 -23.2831 -211.223 95.3907 115.395 95.3919 -171.498 GPRESSURE: 6119000 -318.605 -70.7707 82.5295 -13.6403 -137.354 49.8073 40.0161 87.5728 -147.665 PRESSAVG: 6119000 33.0104 -54.3679 -33.8978 -54.3679 -27.1386 -8.66518 -33.8977 -8.66512 -6.61615 GPRESSAVG: 6119000 33.213 -53.9775 -33.7891 -54.7115 -27.1384 -8.46501 -34.512 -9.08645 -6.82714 TIMING: 6119000 CPU: 16039.3, 0.00256329/step Wall: 16039.3, 0.00256329/step, 2.76337 hours remaining, 209.300781 MB of memory in use. ENERGY: 6119000 652.2017 1902.2297 1827.8779 109.1931 -212223.9396 17577.4655 0.0000 0.0000 34332.5091 -155822.4624 297.2192 -190154.9716 -155732.9186 299.3510 -235.5603 -201.2079 561537.6832 -0.2481 -0.2508 PRESSURE: 6120000 34.3171 -78.1032 171.168 -78.1038 -264.025 -7.93608 171.169 -7.93628 -2.99456 GPRESSURE: 6120000 60.3393 -39.5495 152.236 -39.8504 -200.447 23.7992 135.291 5.426 20.9786 PRESSAVG: 6120000 23.4629 40.3011 -16.3092 40.3011 -11.7928 13.9332 -16.3092 13.9333 0.675159 GPRESSAVG: 6120000 23.4228 40.0299 -16.5624 41.0541 -11.8435 13.9675 -15.2921 14.3933 0.877714 TIMING: 6120000 CPU: 16041.9, 0.0025692/step Wall: 16041.9, 0.0025692/step, 2.76903 hours remaining, 209.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6120000 634.1711 1864.1000 1817.6418 113.1784 -212345.7050 17942.7840 0.0000 0.0000 34603.6922 -155370.1373 299.5668 -189973.8295 -155269.1395 299.2036 -77.5676 -39.7098 562310.2544 4.1151 4.1523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6120000 WRITING COORDINATES TO RESTART FILE AT STEP 6120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16046 LDB: ============== END OF LOAD BALANCING =============== 16046 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16046 LDB: ============= START OF LOAD BALANCING ============== 16046.2 LDB: Largest compute 5797 load 0.024934 is 20.8% of average load 0.119755 LDB: Average compute 0.001361 is 1.1% of average load 0.119755 LDB: TIME 16046.2 LOAD: AVG 0.119755 MAX 0.165556 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 16046.2 LOAD: AVG 0.119755 MAX 0.165556 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 16046.2 LOAD: AVG 0.119755 MAX 0.165556 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: ============== END OF LOAD BALANCING =============== 16046.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16046.2 PRESSURE: 6121000 -218.052 -113.21 -147.885 -113.209 70.6444 98.5132 -147.884 98.5132 116.293 GPRESSURE: 6121000 -114.956 -69.3717 -156.309 -96.3685 10.8082 83.8136 -126.919 150.006 154.753 PRESSAVG: 6121000 32.1191 9.32463 9.01926 9.32467 -19.7517 23.6219 9.01923 23.6219 -30.233 GPRESSAVG: 6121000 31.8883 9.30266 9.10557 9.13644 -19.5674 24.023 8.87517 23.1791 -30.2916 TIMING: 6121000 CPU: 16044.5, 0.00259731/step Wall: 16044.5, 0.00259731/step, 2.7986 hours remaining, 208.898438 MB of memory in use. ENERGY: 6121000 621.6847 1859.5025 1828.2358 113.6766 -213033.7656 18191.9424 0.0000 0.0000 34685.7865 -155732.9372 300.2775 -190418.7237 -155637.5078 300.0026 -10.3714 16.8684 562216.2315 -5.9552 -5.9902 PRESSURE: 6122000 -171.746 -42.4288 23.113 -42.429 256.582 45.3054 23.1121 45.3055 141.031 GPRESSURE: 6122000 -131.238 -40.255 -19.4504 -55.9299 318.269 18.4926 -50.2669 89.6283 156.272 PRESSAVG: 6122000 -35.1081 -26.1604 -21.9136 -26.1604 34.7766 34.3989 -21.9136 34.3989 -9.16044 GPRESSAVG: 6122000 -34.7767 -26.3247 -22.4006 -25.981 34.3308 34.1677 -22.0267 34.8717 -9.04644 TIMING: 6122000 CPU: 16047.1, 0.00256/step Wall: 16047.1, 0.00256/step, 2.75769 hours remaining, 209.101562 MB of memory in use. ENERGY: 6122000 624.9824 1815.7233 1801.6244 92.5189 -212789.7376 18129.9956 0.0000 0.0000 34745.8357 -155579.0574 300.7974 -190324.8930 -155484.3785 300.0597 75.2892 114.4341 560207.5932 -3.1640 -3.1641 PRESSURE: 6123000 30.915 -94.8359 -165.672 -94.8355 111.729 -43.284 -165.67 -43.2838 69.4729 GPRESSURE: 6123000 65.9609 -62.026 -220.083 -149.7 143.345 -50.6291 -110.774 -57.2685 108.855 PRESSAVG: 6123000 -15.5571 -23.3551 0.929184 -23.3551 3.058 -1.74061 0.929187 -1.74059 6.39601 GPRESSAVG: 6123000 -15.7105 -23.5688 1.32284 -23.6876 3.36201 -2.04204 0.873817 -1.90946 6.3146 TIMING: 6123000 CPU: 16049.6, 0.00255509/step Wall: 16049.6, 0.00255509/step, 2.75169 hours remaining, 209.101562 MB of memory in use. ENERGY: 6123000 614.4405 1918.3357 1828.9285 105.4848 -212813.5175 18248.8916 0.0000 0.0000 34677.2028 -155420.2336 300.2032 -190097.4364 -155322.3830 299.9251 70.7056 106.0536 562437.1796 -2.0344 -2.0113 PRESSURE: 6124000 -27.4733 -52.077 -48.0061 -52.0775 -84.0523 40.6484 -48.0058 40.6496 272.111 GPRESSURE: 6124000 35.401 -56.8191 -68.5733 -99.88 -38.447 28.4538 -54.4215 9.04874 271.052 PRESSAVG: 6124000 -10.6334 -27.4191 32.2687 -27.4192 19.325 7.18992 32.2688 7.18992 8.67705 GPRESSAVG: 6124000 -10.6716 -27.3689 32.6813 -27.4764 19.2445 6.96516 32.546 7.31919 8.86241 TIMING: 6124000 CPU: 16052.2, 0.00256094/step Wall: 16052.2, 0.00256094/step, 2.75728 hours remaining, 209.101562 MB of memory in use. ENERGY: 6124000 631.9682 1888.9003 1831.4866 107.2675 -213012.9626 18191.0514 0.0000 0.0000 34589.6038 -155772.6849 299.4449 -190362.2887 -155678.5347 299.5494 53.5284 89.3352 561650.9229 5.7895 5.8118 LDB: ============= START OF LOAD BALANCING ============== 16056.2 LDB: ============== END OF LOAD BALANCING =============== 16056.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16056.2 LDB: ============= START OF LOAD BALANCING ============== 16056.5 LDB: Largest compute 5797 load 0.024717 is 20.7% of average load 0.119649 LDB: Average compute 0.001364 is 1.1% of average load 0.119649 LDB: TIME 16056.5 LOAD: AVG 0.119649 MAX 0.164584 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.93 MB LDB: TIME 16056.5 LOAD: AVG 0.119649 MAX 0.164584 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: TIME 16056.5 LOAD: AVG 0.119649 MAX 0.164584 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16056.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16056.5 PRESSURE: 6125000 -75.84 -54.3779 -42.6655 -54.3792 -97.3137 67.2118 -42.6661 67.2111 -62.5182 GPRESSURE: 6125000 -87.5883 -36.4801 -29.8444 4.74465 -58.9154 72.5356 43.533 -20.736 3.49081 PRESSAVG: 6125000 9.28776 -13.6514 5.96053 -13.6514 -21.7959 -5.67867 5.96056 -5.67863 20.0746 GPRESSAVG: 6125000 9.43651 -13.731 5.23526 -13.5682 -21.8253 -5.2205 6.38209 -5.8285 20.1045 TIMING: 6125000 CPU: 16054.8, 0.00257652/step Wall: 16054.8, 0.00257652/step, 2.77334 hours remaining, 209.730469 MB of memory in use. ENERGY: 6125000 675.6821 1860.2222 1817.9982 108.4390 -212683.8642 18078.1610 0.0000 0.0000 34663.8896 -155479.4720 300.0880 -190143.3616 -155389.1335 299.7152 -78.5573 -47.6710 562306.1164 2.5221 2.5719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6125000 WRITING COORDINATES TO RESTART FILE AT STEP 6125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6126000 53.4251 160.388 149.881 160.387 -43.5555 165.038 149.881 165.038 -198.917 GPRESSURE: 6126000 37.9471 134.742 150.317 232.487 -3.07382 194.706 160.154 113.982 -130.453 PRESSAVG: 6126000 13.6582 13.7039 4.24705 13.704 -22.1948 30.5477 4.24702 30.5477 21.6372 GPRESSAVG: 6126000 13.6833 13.6295 4.90265 13.2806 -22.035 30.1926 4.0423 30.449 21.5092 TIMING: 6126000 CPU: 16057.4, 0.00264848/step Wall: 16057.4, 0.00264848/step, 2.85006 hours remaining, 209.855469 MB of memory in use. ENERGY: 6126000 651.9293 1843.2926 1829.2405 100.9777 -212695.4451 18013.3594 0.0000 0.0000 34854.4076 -155402.2379 301.7373 -190256.6455 -155301.7828 300.0127 -63.0159 -31.8598 561894.1687 4.3669 4.3858 PRESSURE: 6127000 -164.66 35.9809 158.363 35.9802 -232.026 -198.248 158.363 -198.249 -21.594 GPRESSURE: 6127000 -127.231 38.5887 170.555 60.6337 -144.054 -197.066 195.434 -114.582 -45.779 PRESSAVG: 6127000 1.67024 21.7643 15.1804 21.7643 -19.2998 -16.0272 15.1804 -16.0272 9.86945 GPRESSAVG: 6127000 1.61972 21.7478 15.4196 22.5107 -19.523 -15.6931 14.6783 -16.0791 10.0604 TIMING: 6127000 CPU: 16060, 0.00256942/step Wall: 16060, 0.00256942/step, 2.76427 hours remaining, 209.855469 MB of memory in use. ENERGY: 6127000 643.9669 1916.9364 1834.4840 112.0183 -212705.1749 18014.0577 0.0000 0.0000 34501.4006 -155682.3110 298.6813 -190183.7116 -155589.4990 299.8547 -139.4266 -105.6880 563537.7451 -2.5867 -2.6143 PRESSURE: 6128000 -250.481 -84.9148 -74.4075 -84.9142 -246.553 -21.4211 -74.4073 -21.4196 -168.013 GPRESSURE: 6128000 -221.592 -66.9374 -34.7082 -201.73 -203.799 -6.00004 -31.0165 -53.2141 -156.284 PRESSAVG: 6128000 -36.3693 26.0885 7.50608 26.0885 29.5568 -13.2704 7.50615 -13.2704 9.2289 GPRESSAVG: 6128000 -36.769 26.1479 7.41234 25.6076 29.724 -13.0943 7.33225 -13.4373 9.40776 TIMING: 6128000 CPU: 16062.6, 0.00256989/step Wall: 16062.6, 0.00256989/step, 2.76406 hours remaining, 209.855469 MB of memory in use. ENERGY: 6128000 626.6996 1843.5481 1827.0881 114.4549 -212831.8695 17864.6853 0.0000 0.0000 34405.2952 -156150.0983 297.8493 -190555.3935 -156051.6229 298.8477 -221.6822 -193.8918 561687.5193 0.8055 0.7876 LDB: ============= START OF LOAD BALANCING ============== 16066.6 LDB: ============== END OF LOAD BALANCING =============== 16066.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16066.6 LDB: ============= START OF LOAD BALANCING ============== 16066.8 LDB: Largest compute 5797 load 0.024149 is 20.2% of average load 0.119706 LDB: Average compute 0.001356 is 1.1% of average load 0.119706 LDB: TIME 16066.8 LOAD: AVG 0.119706 MAX 0.167513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.285 MB LDB: TIME 16066.8 LOAD: AVG 0.119706 MAX 0.167513 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.285 MB LDB: TIME 16066.8 LOAD: AVG 0.119706 MAX 0.167513 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16066.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16066.8 PRESSURE: 6129000 60.7052 49.9937 -50.6002 49.9939 65.6184 33.8615 -50.6 33.8598 84.6553 GPRESSURE: 6129000 81.1294 -9.45591 6.99207 120.6 96.9248 -0.558349 12.7673 20.0141 114.137 PRESSAVG: 6129000 9.16543 -18.9108 3.15373 -18.9108 5.4857 -5.8501 3.15375 -5.85004 -10.3858 GPRESSAVG: 6129000 9.29969 -18.6813 2.95165 -18.5847 5.71515 -5.88035 2.94621 -5.63876 -10.7383 TIMING: 6129000 CPU: 16065.1, 0.00258023/step Wall: 16065.1, 0.00258023/step, 2.77447 hours remaining, 209.730469 MB of memory in use. ENERGY: 6129000 661.6966 1824.9835 1830.6400 106.1970 -213334.4842 18303.3940 0.0000 0.0000 34340.9565 -156266.6165 297.2923 -190607.5730 -156176.4766 297.7433 70.3263 97.3971 561519.9485 1.4218 1.4255 PRESSURE: 6130000 -27.618 4.08116 -46.4646 4.08089 243.3 -119.406 -46.4642 -119.406 -143.694 GPRESSURE: 6130000 85.6838 -18.0063 -18.8755 1.42512 238.444 -116.143 -44.0777 -152.557 -149.052 PRESSAVG: 6130000 3.19605 -13.3173 -14.1029 -13.3173 -13.9712 -13.9916 -14.103 -13.9916 5.50351 GPRESSAVG: 6130000 3.22785 -13.5632 -14.4349 -13.9156 -14.06 -13.9804 -13.7559 -14.1527 5.52665 TIMING: 6130000 CPU: 16067.7, 0.0025685/step Wall: 16067.7, 0.0025685/step, 2.76113 hours remaining, 209.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6130000 653.5339 1896.3160 1786.0849 99.3089 -212915.4269 18306.3165 0.0000 0.0000 34472.7375 -155701.1292 298.4331 -190173.8668 -155605.8947 298.4308 23.9958 58.3586 562122.9749 -1.7572 -1.7685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6130000 WRITING COORDINATES TO RESTART FILE AT STEP 6130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6131000 48.8967 153.463 11.7526 153.463 -48.2169 36.5819 11.7515 36.5825 -110.666 GPRESSURE: 6131000 82.3866 126.732 -35.7323 83.4937 -22.8659 42.9306 40.058 49.4598 -59.9315 PRESSAVG: 6131000 8.45729 -9.77713 -21.5336 -9.77714 -3.2501 -2.67555 -21.5336 -2.67557 21.4936 GPRESSAVG: 6131000 8.52073 -10.1846 -21.3458 -9.22182 -3.52822 -2.56794 -21.391 -2.62602 21.661 TIMING: 6131000 CPU: 16070.3, 0.00259531/step Wall: 16070.3, 0.00259531/step, 2.78924 hours remaining, 209.730469 MB of memory in use. ENERGY: 6131000 645.1085 1872.5217 1823.8115 96.2183 -212418.5277 17855.1846 0.0000 0.0000 34382.7934 -155742.8898 297.6545 -190125.6832 -155648.3818 299.6199 -36.6620 -0.1369 560725.6905 8.9003 8.8845 PRESSURE: 6132000 -81.7332 -32.8475 -44.507 -32.847 9.02103 -27.783 -44.5069 -27.7827 30.2877 GPRESSURE: 6132000 -42.5479 -0.818709 17.3602 -34.5574 67.7834 -45.6947 -172.261 -32.2383 23.6091 PRESSAVG: 6132000 48.9718 3.06309 -7.56384 3.06308 -40.6467 3.51874 -7.56386 3.51874 -9.86283 GPRESSAVG: 6132000 49.1547 3.41679 -7.21062 2.83751 -40.4908 3.73853 -7.9422 3.70513 -10.0759 TIMING: 6132000 CPU: 16072.9, 0.00256523/step Wall: 16072.9, 0.00256523/step, 2.7562 hours remaining, 209.730469 MB of memory in use. ENERGY: 6132000 661.0519 1909.8943 1825.4836 120.8676 -213182.2037 18188.8000 0.0000 0.0000 34835.6962 -155640.4101 301.5753 -190476.1063 -155543.1450 299.3916 -14.1415 16.2815 561480.1635 -0.5126 -0.4707 LDB: ============= START OF LOAD BALANCING ============== 16076.9 LDB: ============== END OF LOAD BALANCING =============== 16076.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16076.9 LDB: ============= START OF LOAD BALANCING ============== 16077.1 LDB: Largest compute 5797 load 0.024012 is 20.1% of average load 0.119733 LDB: Average compute 0.001360 is 1.1% of average load 0.119733 LDB: TIME 16077.1 LOAD: AVG 0.119733 MAX 0.165978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 16077.1 LOAD: AVG 0.119733 MAX 0.165978 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 16077.1 LOAD: AVG 0.119733 MAX 0.165978 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16077.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16077.2 PRESSURE: 6133000 227.67 -45.1804 26.7323 -45.1802 322.04 -79.9432 26.7323 -79.9446 386.891 GPRESSURE: 6133000 226.642 -22.4642 83.7113 6.25702 335.789 -139.918 -19.0017 -25.4452 474.757 PRESSAVG: 6133000 2.37075 7.66149 11.4149 7.66147 -15.9272 -1.92736 11.4149 -1.92735 2.46187 GPRESSAVG: 6133000 1.89172 7.76844 11.288 7.45918 -15.8411 -2.06516 11.7724 -2.25654 2.73756 TIMING: 6133000 CPU: 16075.4, 0.00258069/step Wall: 16075.4, 0.00258069/step, 2.77209 hours remaining, 209.796875 MB of memory in use. ENERGY: 6133000 606.3771 1867.5896 1832.1527 113.0960 -213722.7263 18678.6624 0.0000 0.0000 34677.9098 -155946.9388 300.2093 -190624.8486 -155855.3143 299.1576 312.2002 345.7294 559179.7020 -3.6982 -3.7373 PRESSURE: 6134000 -268.962 -86.8236 -27.2873 -86.8237 102.308 -24.1577 -27.2869 -24.1574 -190.187 GPRESSURE: 6134000 -235.223 -132.762 -15.0456 -115.856 109.744 -104.32 -53.9729 -112.798 -126.778 PRESSAVG: 6134000 -29.6504 -22.8052 6.92028 -22.8052 4.29662 -9.13307 6.92024 -9.13309 20.5784 GPRESSAVG: 6134000 -29.3882 -22.479 6.89379 -22.8377 4.05712 -9.30855 6.8116 -9.24957 20.6695 TIMING: 6134000 CPU: 16078, 0.00256335/step Wall: 16078, 0.00256335/step, 2.75275 hours remaining, 210.000000 MB of memory in use. ENERGY: 6134000 674.9582 1878.3561 1825.3746 105.4476 -212685.6919 17953.1466 0.0000 0.0000 34372.1102 -155876.2984 297.5620 -190248.4087 -155782.4478 299.1177 -118.9471 -84.0859 563300.2306 -1.5918 -1.5538 PRESSURE: 6135000 -57.2994 37.6985 64.0209 37.6979 -132.933 122.371 64.0199 122.369 166.286 GPRESSURE: 6135000 19.3051 98.8238 92.4854 10.0617 -165.459 74.744 35.1674 144.564 214.94 PRESSAVG: 6135000 -16.3939 -18.5138 7.75461 -18.5138 7.00414 -21.1724 7.75464 -21.1724 14.6329 GPRESSAVG: 6135000 -16.1259 -18.8595 7.55963 -18.8204 6.7926 -20.8594 7.651 -21.4217 14.6336 TIMING: 6135000 CPU: 16080.6, 0.00256101/step Wall: 16080.6, 0.00256101/step, 2.74953 hours remaining, 210.000000 MB of memory in use. ENERGY: 6135000 642.2156 1869.8908 1806.7628 113.8095 -212758.3721 17963.1138 0.0000 0.0000 34533.9635 -155828.6162 298.9632 -190362.5797 -155732.1196 298.5561 -7.9822 22.9284 563306.9429 1.7477 1.7668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6135000 WRITING COORDINATES TO RESTART FILE AT STEP 6135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6136000 -32.6432 24.9593 -35.3744 24.9591 -148.805 84.2605 -35.3744 84.2609 56.0415 GPRESSURE: 6136000 -25.4805 -35.3301 45.1036 46.9362 -113.506 201.644 -41.6456 58.239 113.19 PRESSAVG: 6136000 -18.8321 0.611933 12.0773 0.611947 5.77491 30.4308 12.0773 30.4308 12.7589 GPRESSAVG: 6136000 -19.2192 0.650915 11.9737 0.950683 6.03678 30.2164 12.0656 30.7691 12.8195 TIMING: 6136000 CPU: 16083.2, 0.002584/step Wall: 16083.2, 0.002584/step, 2.77349 hours remaining, 210.125000 MB of memory in use. ENERGY: 6136000 670.8444 1868.1340 1840.0710 105.4368 -212537.0520 18087.8572 0.0000 0.0000 34673.6981 -155291.0104 300.1729 -189964.7085 -155194.5043 299.8008 -41.8021 -8.5988 564347.0254 -0.0994 -0.1210 LDB: ============= START OF LOAD BALANCING ============== 16087.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16087.2 LDB: =============== DONE WITH MIGRATION ================ 16087.2 LDB: ============= START OF LOAD BALANCING ============== 16087.4 LDB: Largest compute 5795 load 0.024474 is 20.4% of average load 0.119719 LDB: Average compute 0.001353 is 1.1% of average load 0.119719 LDB: TIME 16087.4 LOAD: AVG 0.119719 MAX 0.167854 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.215 MB LDB: TIME 16087.4 LOAD: AVG 0.119719 MAX 0.167854 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.215 MB LDB: TIME 16087.4 LOAD: AVG 0.119719 MAX 0.167854 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16087.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16087.4 PRESSURE: 6137000 9.20755 42.7866 -167.091 42.7861 2.68315 187.814 -167.09 187.813 6.14399 GPRESSURE: 6137000 32.9699 83.3494 -165.221 56.0534 36.6347 208.147 -112.152 110.227 48.8037 PRESSAVG: 6137000 -20.6381 -21.7277 -16.7744 -21.7277 -2.23884 9.26974 -16.7744 9.26977 10.4343 GPRESSAVG: 6137000 -20.5095 -21.642 -16.8189 -21.8534 -2.31034 9.74748 -16.6782 9.29682 10.442 TIMING: 6137000 CPU: 16085.7, 0.00258454/step Wall: 16085.7, 0.00258454/step, 2.77335 hours remaining, 208.589844 MB of memory in use. ENERGY: 6137000 617.2267 1923.4840 1825.0447 106.6120 -212207.9211 17969.1969 0.0000 0.0000 34640.2801 -155126.0766 299.8836 -189766.3567 -155037.2276 300.6738 6.0116 39.4694 562175.3555 -4.1476 -4.1259 PRESSURE: 6138000 169.676 42.8896 -51.5806 42.8904 66.9507 156.503 -51.5797 156.505 59.9773 GPRESSURE: 6138000 224.953 28.9608 -2.44174 131.269 65.6787 202.11 15.6211 141.249 107.28 PRESSAVG: 6138000 -10.693 -7.84044 2.1277 -7.8405 19.8936 2.53874 2.12773 2.53872 5.92706 GPRESSAVG: 6138000 -10.9897 -7.60949 2.57312 -7.96823 20.2589 2.22128 2.00502 2.46671 5.87428 TIMING: 6138000 CPU: 16088.3, 0.00257239/step Wall: 16088.3, 0.00257239/step, 2.7596 hours remaining, 208.589844 MB of memory in use. ENERGY: 6138000 647.3518 1961.0715 1798.4041 98.6508 -213096.3403 18469.5361 0.0000 0.0000 34820.1333 -155301.1927 301.4406 -190121.3261 -155199.4710 300.9072 98.8678 132.6374 562000.6127 5.0425 5.0478 PRESSURE: 6139000 118.809 -195.031 35.553 -195.03 -28.4682 33.1348 35.5539 33.134 -121.867 GPRESSURE: 6139000 118.01 -251.565 -33.3783 -147.618 29.3594 -0.497755 106.406 -47.1417 -83.5981 PRESSAVG: 6139000 -5.42783 5.98361 -8.33604 5.9836 0.981377 -2.57688 -8.33609 -2.57685 -7.93268 GPRESSAVG: 6139000 -5.56687 5.87321 -8.85936 6.05828 0.82125 -2.93904 -8.35327 -2.15436 -7.85379 TIMING: 6139000 CPU: 16090.9, 0.00255889/step Wall: 16090.9, 0.00255889/step, 2.74441 hours remaining, 208.589844 MB of memory in use. ENERGY: 6139000 653.9754 1926.4987 1798.9520 110.6041 -212452.0034 18011.0266 0.0000 0.0000 34865.5202 -155085.4264 301.8335 -189950.9465 -154994.4519 300.5848 -10.5087 21.2571 562493.5245 -4.1264 -4.1998 PRESSURE: 6140000 106.797 117.11 224.676 117.11 152.077 -19.1599 224.676 -19.1604 -283.062 GPRESSURE: 6140000 117.849 240.634 278.455 61.2968 200.856 -11.4104 173.496 -13.9949 -250.636 PRESSAVG: 6140000 15.2994 -15.2561 -20.6779 -15.2561 -8.36685 15.7835 -20.6779 15.7835 13.8872 GPRESSAVG: 6140000 15.361 -15.598 -20.3571 -15.2143 -8.52952 15.9915 -20.6465 15.5143 13.9568 TIMING: 6140000 CPU: 16093.4, 0.00256815/step Wall: 16093.4, 0.00256815/step, 2.75363 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6140000 654.6468 1874.9406 1848.4513 107.3208 -212696.6945 18269.9576 0.0000 0.0000 34610.2040 -155331.1735 299.6232 -189941.3774 -155231.5051 300.6869 -8.0627 22.6895 562946.3674 6.9399 6.9294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6140000 WRITING COORDINATES TO RESTART FILE AT STEP 6140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16097.5 LDB: ============== END OF LOAD BALANCING =============== 16097.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16097.5 LDB: ============= START OF LOAD BALANCING ============== 16097.8 LDB: Largest compute 5785 load 0.023817 is 19.9% of average load 0.119679 LDB: Average compute 0.001352 is 1.1% of average load 0.119679 LDB: TIME 16097.8 LOAD: AVG 0.119679 MAX 0.168518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 16097.8 LOAD: AVG 0.119679 MAX 0.168518 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 16097.8 LOAD: AVG 0.119679 MAX 0.168518 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 16097.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16097.8 PRESSURE: 6141000 -144.007 -125.732 -67.7385 -125.732 -251.499 -181.632 -67.7379 -181.632 -109.945 GPRESSURE: 6141000 -109.757 -69.4836 -24.5949 -131.254 -191.903 -113.61 -96.0418 -208.436 -108.182 PRESSAVG: 6141000 7.3353 20.0496 30.58 20.0495 -15.7573 -27.0533 30.5799 -27.0533 -3.11548 GPRESSAVG: 6141000 7.47904 19.8871 30.7838 20.3912 -15.7319 -26.8715 30.6672 -27.4161 -3.15761 TIMING: 6141000 CPU: 16096.1, 0.00265638/step Wall: 16096.1, 0.00265638/step, 2.8475 hours remaining, 209.101562 MB of memory in use. ENERGY: 6141000 641.5287 1889.2501 1804.9207 99.9551 -212199.6766 17849.0059 0.0000 0.0000 34289.5836 -155625.4324 296.8476 -189915.0160 -155528.2400 299.7397 -168.4835 -136.6137 564855.1159 -3.8458 -3.8035 PRESSURE: 6142000 -378.097 81.9362 -95.1915 81.9361 135.871 2.7216 -95.1918 2.72092 31.5317 GPRESSURE: 6142000 -282.264 131.733 -73.7018 62.1049 54.9265 33.935 -43.105 17.2134 111.898 PRESSAVG: 6142000 -24.2801 24.2968 13.2838 24.2968 14.976 -7.79975 13.2837 -7.79975 19.6263 GPRESSAVG: 6142000 -24.358 24.409 12.7248 24.2145 14.7414 -8.2288 13.3744 -7.44439 20.0964 TIMING: 6142000 CPU: 16098.7, 0.0025761/step Wall: 16098.7, 0.0025761/step, 2.76072 hours remaining, 209.304688 MB of memory in use. ENERGY: 6142000 647.5714 1924.9578 1820.9329 107.0038 -213018.2525 18137.5354 0.0000 0.0000 34687.1247 -155693.1264 300.2891 -190380.2512 -155601.5729 299.1987 -70.2316 -38.4797 561025.7906 3.4407 3.4933 PRESSURE: 6143000 -31.5259 99.0564 -167.296 99.0566 -16.6437 -17.0703 -167.296 -17.0707 42.9392 GPRESSURE: 6143000 -4.53597 139.338 -184.359 57.4484 13.7772 -39.2691 -153.992 -6.39816 92.9833 PRESSAVG: 6143000 -6.34156 -4.80027 23.4068 -4.80026 -9.97046 -6.49862 23.4068 -6.49863 14.4211 GPRESSAVG: 6143000 -6.12 -4.6624 24.0229 -5.34424 -9.75804 -6.22209 23.2415 -6.70595 14.087 TIMING: 6143000 CPU: 16101.2, 0.00256678/step Wall: 16101.2, 0.00256678/step, 2.75001 hours remaining, 209.304688 MB of memory in use. ENERGY: 6143000 640.8505 1895.1322 1842.3065 112.4798 -213544.5337 18265.5284 0.0000 0.0000 34774.1190 -156014.1174 301.0422 -190788.2364 -155919.5312 298.9161 -1.7435 34.0748 560713.8657 -0.6303 -0.5970 PRESSURE: 6144000 -84.2537 179.154 124.865 179.154 152.18 143.307 124.865 143.308 -95.6307 GPRESSURE: 6144000 -20.1671 110.707 44.3296 222.959 223.665 73.8893 202.639 195.97 -130.742 PRESSAVG: 6144000 -11.9906 13.09 7.83332 13.09 18.5187 -21.0602 7.8333 -21.0602 0.134302 GPRESSAVG: 6144000 -11.9369 12.6335 7.51749 13.2757 18.8175 -21.3744 8.07113 -20.7223 0.014858 TIMING: 6144000 CPU: 16103.8, 0.00256148/step Wall: 16103.8, 0.00256148/step, 2.74363 hours remaining, 209.304688 MB of memory in use. ENERGY: 6144000 629.0923 1897.5377 1838.7058 94.0584 -213161.7017 18184.8743 0.0000 0.0000 34536.5008 -155980.9326 298.9851 -190517.4333 -155886.0957 298.3686 -9.2348 24.2520 560261.0492 2.2208 2.2985 LDB: ============= START OF LOAD BALANCING ============== 16107.8 LDB: ============== END OF LOAD BALANCING =============== 16107.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16107.8 LDB: ============= START OF LOAD BALANCING ============== 16108.1 LDB: Largest compute 5795 load 0.024004 is 20.0% of average load 0.119723 LDB: Average compute 0.001351 is 1.1% of average load 0.119723 LDB: TIME 16108.1 LOAD: AVG 0.119723 MAX 0.166113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 16108.1 LOAD: AVG 0.119723 MAX 0.166113 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 16108.1 LOAD: AVG 0.119723 MAX 0.166113 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: ============== END OF LOAD BALANCING =============== 16108.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16108.1 PRESSURE: 6145000 46.9016 -55.4924 -254.87 -55.492 140.407 9.6267 -254.87 9.6272 -24.0087 GPRESSURE: 6145000 76.6946 -56.6759 -228.002 -56.814 185.282 -7.78262 -235.242 28.2548 5.15377 PRESSAVG: 6145000 44.8556 12.8732 1.72908 12.8732 2.27496 9.09463 1.72908 9.09464 -34.319 GPRESSAVG: 6145000 44.889 12.9669 1.94776 12.8961 2.2671 9.2228 1.39133 8.68578 -34.2046 TIMING: 6145000 CPU: 16106.4, 0.00258234/step Wall: 16106.4, 0.00258234/step, 2.76526 hours remaining, 209.671875 MB of memory in use. ENERGY: 6145000 617.6276 1874.9501 1838.6283 116.2676 -212970.0624 18043.0655 0.0000 0.0000 34648.5674 -155830.9559 299.9553 -190479.5233 -155730.7457 298.7192 54.4334 89.0434 561288.0370 4.2705 4.3172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6145000 WRITING COORDINATES TO RESTART FILE AT STEP 6145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6146000 -190.307 -29.3946 -33.522 -29.3952 9.00547 22.811 -33.5219 22.8095 -253.292 GPRESSURE: 6146000 -126.458 -24.0701 63.6195 -87.7251 -1.18993 -14.6418 -184.971 29.0164 -198.738 PRESSAVG: 6146000 26.0998 17.6679 16.6658 17.6678 -0.392231 -34.2831 16.6658 -34.2831 -49.454 GPRESSAVG: 6146000 26.349 17.5734 16.6143 17.8603 -0.338756 -34.4627 16.8576 -34.4541 -49.7735 TIMING: 6146000 CPU: 16109, 0.00260637/step Wall: 16109, 0.00260637/step, 2.79026 hours remaining, 209.875000 MB of memory in use. ENERGY: 6146000 627.2838 1870.4515 1827.2850 115.4436 -212996.3723 17978.1294 0.0000 0.0000 34659.9663 -155917.8126 300.0540 -190577.7789 -155822.5929 298.5547 -144.8645 -108.7952 561481.7210 -7.9155 -7.9211 PRESSURE: 6147000 -16.7242 -131.42 44.2261 -131.419 -200.501 -35.2162 44.2267 -35.2164 36.2825 GPRESSURE: 6147000 22.1228 -115.863 42.2491 -57.526 -188.223 -8.37392 -48.6518 -40.4135 73.913 PRESSAVG: 6147000 -36.9116 3.53718 -15.7998 3.53721 26.6739 6.55293 -15.7998 6.55295 6.97535 GPRESSAVG: 6147000 -37.1583 3.32118 -15.7373 3.78091 26.697 6.61812 -16.3964 6.71464 7.0836 TIMING: 6147000 CPU: 16111.6, 0.0025631/step Wall: 16111.6, 0.0025631/step, 2.74323 hours remaining, 209.875000 MB of memory in use. ENERGY: 6147000 612.3574 1911.6750 1838.8614 99.1669 -213015.0479 18216.2706 0.0000 0.0000 34647.2178 -155689.4987 299.9436 -190336.7165 -155588.8016 298.8312 -60.3143 -30.7292 563906.3311 -1.0874 -1.1259 PRESSURE: 6148000 -89.645 70.0507 -29.4945 70.0505 -141.644 49.0622 -29.4938 49.0634 -222.084 GPRESSURE: 6148000 -60.2564 52.7393 -38.5732 58.1723 -99.62 -20.4616 -134.178 139.117 -201.974 PRESSAVG: 6148000 -16.0937 17.7202 -1.87264 17.7202 19.901 2.46607 -1.87269 2.46611 12.1632 GPRESSAVG: 6148000 -15.7259 17.436 -2.2211 17.8902 19.8678 2.06011 -1.17093 3.04254 12.0453 TIMING: 6148000 CPU: 16114.1, 0.00256565/step Wall: 16114.1, 0.00256565/step, 2.74525 hours remaining, 209.875000 MB of memory in use. ENERGY: 6148000 617.4629 1813.4266 1843.4417 112.6106 -212444.8364 17677.1593 0.0000 0.0000 34677.5681 -155703.1671 300.2064 -190380.7353 -155616.3596 299.3760 -151.1243 -120.6167 561283.8174 5.3235 5.3957 LDB: ============= START OF LOAD BALANCING ============== 16118.1 LDB: ============== END OF LOAD BALANCING =============== 16118.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16118.1 LDB: ============= START OF LOAD BALANCING ============== 16118.4 LDB: Largest compute 5795 load 0.024777 is 20.7% of average load 0.119785 LDB: Average compute 0.001353 is 1.1% of average load 0.119785 LDB: TIME 16118.4 LOAD: AVG 0.119785 MAX 0.164247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 16118.4 LOAD: AVG 0.119785 MAX 0.164247 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 16118.4 LOAD: AVG 0.119785 MAX 0.164247 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16118.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16118.4 PRESSURE: 6149000 41.4486 37.6342 21.487 37.6341 154.279 92.2401 21.4869 92.2396 -59.4539 GPRESSURE: 6149000 84.3115 70.8509 46.5412 -2.50775 177.538 89.0533 -82.167 58.9682 -25.2208 PRESSAVG: 6149000 -15.3739 -9.53746 -7.23565 -9.53747 50.2566 -12.6774 -7.23568 -12.6774 -23.4115 GPRESSAVG: 6149000 -15.3909 -9.27534 -6.86257 -9.95195 50.2062 -12.2318 -7.68329 -13.2604 -23.3623 TIMING: 6149000 CPU: 16116.7, 0.00257627/step Wall: 16116.7, 0.00257627/step, 2.7559 hours remaining, 208.898438 MB of memory in use. ENERGY: 6149000 638.4710 1896.5283 1828.0603 127.4395 -213103.3561 18289.1133 0.0000 0.0000 34776.7181 -155547.0256 301.0647 -190323.7437 -155457.1182 299.4408 45.4247 78.8762 562178.0176 3.8237 3.8176 PRESSURE: 6150000 37.0055 111.911 52.9879 111.911 319.231 53.9589 52.9867 53.9584 -136.683 GPRESSURE: 6150000 31.4963 162.664 -17.4713 81.2422 358.576 55.9455 70.1546 125.518 -64.9775 PRESSAVG: 6150000 3.63617 -23.7257 32.1644 -23.7257 -11.5053 32.2668 32.1644 32.2668 5.18827 GPRESSAVG: 6150000 3.47864 -23.5958 32.3115 -23.6446 -11.3104 32.2109 32.4475 32.4205 5.21339 TIMING: 6150000 CPU: 16119.3, 0.00257003/step Wall: 16119.3, 0.00257003/step, 2.7485 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6150000 598.4681 1840.4675 1853.5819 100.1637 -212754.4806 18117.9394 0.0000 0.0000 34742.0500 -155501.8100 300.7646 -190243.8600 -155397.5427 299.9741 73.1847 108.3650 561619.6261 -0.8936 -0.8728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6150000 WRITING COORDINATES TO RESTART FILE AT STEP 6150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6151000 -129.071 1.56317 -104.427 1.56194 -182.085 -78.5269 -104.425 -78.5266 -232.357 GPRESSURE: 6151000 -136.925 24.0162 -83.4161 23.2503 -150.245 -70.4349 -46.0544 -80.2056 -168.069 PRESSAVG: 6151000 22.1565 2.87748 -16.2618 2.87751 18.6062 -38.4992 -16.2618 -38.4993 -38.5545 GPRESSAVG: 6151000 22.2311 2.81019 -16.4415 2.66422 18.3701 -38.7111 -16.053 -38.5988 -38.6225 TIMING: 6151000 CPU: 16121.9, 0.00261266/step Wall: 16121.9, 0.00261266/step, 2.79337 hours remaining, 209.226562 MB of memory in use. ENERGY: 6151000 636.8068 1880.0322 1805.1681 98.9280 -212620.5314 17872.3262 0.0000 0.0000 34644.8564 -155682.4138 299.9232 -190327.2702 -155583.9173 299.5711 -181.1710 -151.7465 562155.5946 0.7361 0.6596 PRESSURE: 6152000 7.80943 -72.0973 -10.9051 -72.0979 -72.926 83.1169 -10.9052 83.1164 62.6245 GPRESSURE: 6152000 82.5604 -103.243 -3.89833 -57.3221 -77.7637 173.817 13.5702 44.4368 99.0526 PRESSAVG: 6152000 -12.8021 -4.82181 35.4599 -4.82185 14.6797 -12.6316 35.46 -12.6316 8.51954 GPRESSAVG: 6152000 -13.1965 -4.94073 35.4922 -4.93889 14.7132 -12.3489 35.053 -13.0019 8.76723 TIMING: 6152000 CPU: 16124.4, 0.00257215/step Wall: 16124.4, 0.00257215/step, 2.74934 hours remaining, 209.226562 MB of memory in use. ENERGY: 6152000 663.4493 1905.8196 1809.2717 97.9177 -212950.6047 18329.7004 0.0000 0.0000 34487.0390 -155657.4070 298.5569 -190144.4460 -155561.7088 299.1593 -0.8307 34.6165 561700.3228 3.4657 3.4280 LDB: ============= START OF LOAD BALANCING ============== 16128.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16128.5 LDB: =============== DONE WITH MIGRATION ================ 16128.5 LDB: ============= START OF LOAD BALANCING ============== 16128.7 LDB: Largest compute 5795 load 0.025072 is 20.9% of average load 0.119742 LDB: Average compute 0.001352 is 1.1% of average load 0.119742 LDB: TIME 16128.7 LOAD: AVG 0.119742 MAX 0.164055 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16128.7 LOAD: AVG 0.119742 MAX 0.164055 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.793 MB LDB: TIME 16128.7 LOAD: AVG 0.119742 MAX 0.164055 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.793 MB LDB: ============== END OF LOAD BALANCING =============== 16128.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16128.7 PRESSURE: 6153000 -165.016 -32.3583 9.75752 -32.3588 -303.515 14.1757 9.75648 14.1755 -347.404 GPRESSURE: 6153000 -155.741 -29.4729 -83.5595 -73.2878 -217.108 5.04811 79.3585 -67.1101 -344.026 PRESSAVG: 6153000 20.5924 3.78544 -4.33391 3.78543 -5.94158 6.46699 -4.33391 6.467 -19.2998 GPRESSAVG: 6153000 20.7459 3.75877 -4.26977 3.88749 -5.82652 6.4914 -3.84404 6.91915 -19.8005 TIMING: 6153000 CPU: 16127, 0.00257978/step Wall: 16127, 0.00257978/step, 2.75678 hours remaining, 209.226562 MB of memory in use. ENERGY: 6153000 665.1615 1906.7747 1832.7951 116.6381 -212113.0528 17699.8296 0.0000 0.0000 34509.2225 -155382.6312 298.7490 -189891.8537 -155285.8970 299.8000 -271.9782 -238.9582 563497.2592 -1.5496 -1.6270 PRESSURE: 6154000 104.887 -70.9661 112.92 -70.967 -134.765 169.867 112.92 169.867 162.515 GPRESSURE: 6154000 111.953 -66.5393 79.6372 -77.3426 -31.6525 231.539 159.127 115.2 147.307 PRESSAVG: 6154000 24.3803 5.42597 5.07792 5.42593 22.3314 15.7029 5.07793 15.703 -38.2425 GPRESSAVG: 6154000 24.3308 5.67144 4.92092 5.434 21.9445 15.3567 4.80712 15.5649 -37.9765 TIMING: 6154000 CPU: 16129.6, 0.00257122/step Wall: 16129.6, 0.00257122/step, 2.74692 hours remaining, 209.429688 MB of memory in use. ENERGY: 6154000 640.4764 1928.4418 1837.2775 102.1686 -212921.2104 18039.6070 0.0000 0.0000 34651.3549 -155721.8842 299.9794 -190373.2391 -155621.9365 300.0877 44.2125 75.8691 559831.7227 2.8231 2.7663 PRESSURE: 6155000 -12.6772 7.71949 70.1541 7.72053 62.5388 -99.4987 70.1551 -99.4985 54.9537 GPRESSURE: 6155000 26.4373 4.72544 22.0148 44.591 63.6371 -132 44.0898 -68.5729 123.473 PRESSAVG: 6155000 17.6375 -4.55559 -2.71768 -4.55561 -16.8054 14.9533 -2.71773 14.9532 7.94431 GPRESSAVG: 6155000 17.7256 -4.92061 -2.55448 -4.30733 -16.5892 15.2733 -2.4531 14.8865 7.86009 TIMING: 6155000 CPU: 16132.2, 0.00256892/step Wall: 16132.2, 0.00256892/step, 2.74375 hours remaining, 209.429688 MB of memory in use. ENERGY: 6155000 627.4133 1862.0345 1827.0588 96.9590 -212754.0336 18204.5826 0.0000 0.0000 34530.1923 -155605.7931 298.9305 -190135.9854 -155516.6851 299.8476 34.9384 71.1825 563144.7273 2.9255 2.9988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6155000 WRITING COORDINATES TO RESTART FILE AT STEP 6155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6156000 -68.4788 29.285 127.457 29.2868 -88.3399 87.4985 127.457 87.4986 31.9936 GPRESSURE: 6156000 -63.7569 7.19049 75.0984 66.2157 -53.8772 63.135 133.55 29.0991 97.9488 PRESSAVG: 6156000 -7.90841 -27.8097 -11.2635 -27.8097 -11.0128 24.2051 -11.2635 24.2051 11.3847 GPRESSAVG: 6156000 -8.0862 -27.533 -10.783 -27.8832 -10.9746 23.8101 -11.285 24.5462 11.2058 TIMING: 6156000 CPU: 16134.8, 0.00262425/step Wall: 16134.8, 0.00262425/step, 2.80212 hours remaining, 209.429688 MB of memory in use. ENERGY: 6156000 660.4703 1864.6699 1817.6166 110.2999 -212795.0214 18273.6910 0.0000 0.0000 34582.0061 -155486.2676 299.3791 -190068.2737 -155393.8098 299.7501 -41.6084 -6.5618 563441.4456 -2.5122 -2.6183 LDB: ============= START OF LOAD BALANCING ============== 16138.8 LDB: ============== END OF LOAD BALANCING =============== 16138.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16138.8 LDB: ============= START OF LOAD BALANCING ============== 16139.1 LDB: Largest compute 5797 load 0.025366 is 21.2% of average load 0.119769 LDB: Average compute 0.001351 is 1.1% of average load 0.119769 LDB: TIME 16139.1 LOAD: AVG 0.119769 MAX 0.167657 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.738 MB LDB: TIME 16139.1 LOAD: AVG 0.119769 MAX 0.167657 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: TIME 16139.1 LOAD: AVG 0.119769 MAX 0.167657 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16139.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16139.1 PRESSURE: 6157000 -101.404 76.6872 -42.2246 76.6866 -206.247 -72.5432 -42.2243 -72.543 57.0224 GPRESSURE: 6157000 -77.7389 39.427 -120.721 102.701 -143.2 -45.2636 4.20475 -88.0546 67.2016 PRESSAVG: 6157000 -2.63073 26.9387 -27.7858 26.9387 -8.51515 8.09241 -27.7858 8.09241 19.108 GPRESSAVG: 6157000 -2.65101 26.6814 -28.3583 26.7537 -7.99505 8.58556 -27.1422 7.33186 18.7642 TIMING: 6157000 CPU: 16137.4, 0.0025806/step Wall: 16137.4, 0.0025806/step, 2.75479 hours remaining, 207.875000 MB of memory in use. ENERGY: 6157000 664.1851 1855.5079 1800.4201 102.6767 -212397.4336 17928.7402 0.0000 0.0000 34389.9928 -155655.9108 297.7168 -190045.9037 -155563.2719 299.5620 -83.5430 -51.2459 563237.2145 2.6540 2.7061 PRESSURE: 6158000 83.165 -151.549 -120.412 -151.548 168.525 78.9057 -120.411 78.9047 224.361 GPRESSURE: 6158000 156.747 -145.377 -160.169 -99.7932 164.506 49.9622 -117.789 80.5959 251.662 PRESSAVG: 6158000 5.04142 29.2875 28.01 29.2875 23.6976 3.56664 28.01 3.56666 -26.8201 GPRESSAVG: 6158000 5.34711 29.3315 28.6993 29.3223 23.2306 3.08159 27.3236 4.05254 -26.3808 TIMING: 6158000 CPU: 16139.9, 0.00256725/step Wall: 16139.9, 0.00256725/step, 2.73982 hours remaining, 207.875000 MB of memory in use. ENERGY: 6158000 633.4449 1898.7150 1813.5661 115.3379 -213247.0180 18377.7658 0.0000 0.0000 34407.5637 -156000.6246 297.8689 -190408.1883 -155903.6728 298.7644 158.6836 190.9716 560783.3992 0.6396 0.7323 PRESSURE: 6159000 -73.1578 -43.8672 -14.7029 -43.8673 -62.7506 80.7246 -14.7024 80.725 72.7837 GPRESSURE: 6159000 9.37895 -170.636 -27.5664 5.81397 -37.7418 130.348 30.4755 67.4958 63.7909 PRESSAVG: 6159000 -19.1078 0.711573 12.2688 0.711584 31.7771 18.8454 12.2689 18.8454 21.3684 GPRESSAVG: 6159000 -19.4413 0.906524 12.0629 0.690219 31.9696 19.179 12.6822 18.7421 21.5342 TIMING: 6159000 CPU: 16142.5, 0.00256661/step Wall: 16142.5, 0.00256661/step, 2.73843 hours remaining, 207.875000 MB of memory in use. ENERGY: 6159000 692.2116 1890.0017 1791.6150 110.4233 -213077.0521 18177.2538 0.0000 0.0000 34574.5827 -155840.9640 299.3148 -190415.5467 -155745.3902 298.8869 -21.0416 11.8093 562191.2902 11.3459 11.3542 PRESSURE: 6160000 53.7404 21.8163 3.23819 21.8164 54.3268 -84.291 3.23872 -84.2902 -356.735 GPRESSURE: 6160000 112.486 19.2562 -32.5119 36.5417 95.8049 -81.1732 -14.2372 -130.153 -360.703 PRESSAVG: 6160000 37.8059 -3.97173 -22.1199 -3.97174 -42.7873 15.6207 -22.1199 15.6208 8.08983 GPRESSAVG: 6160000 37.9019 -4.19266 -21.7724 -3.97601 -43.0925 15.3551 -22.5261 15.138 8.10232 TIMING: 6160000 CPU: 16145.1, 0.00256542/step Wall: 16145.1, 0.00256542/step, 2.73645 hours remaining, 207.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6160000 622.9457 1877.8418 1804.1946 105.3922 -212570.9854 17994.0963 0.0000 0.0000 34626.6922 -155539.8225 299.7659 -190166.5147 -155447.6436 299.5768 -82.8894 -50.8041 561069.8686 1.0361 0.9706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6160000 WRITING COORDINATES TO RESTART FILE AT STEP 6160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16149.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16149.1 LDB: =============== DONE WITH MIGRATION ================ 16149.1 LDB: ============= START OF LOAD BALANCING ============== 16149.4 LDB: Largest compute 5795 load 0.025921 is 21.7% of average load 0.119694 LDB: Average compute 0.001355 is 1.1% of average load 0.119694 LDB: TIME 16149.4 LOAD: AVG 0.119694 MAX 0.164285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.16 MB LDB: TIME 16149.4 LOAD: AVG 0.119694 MAX 0.164285 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: TIME 16149.4 LOAD: AVG 0.119694 MAX 0.164285 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: ============== END OF LOAD BALANCING =============== 16149.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16149.4 PRESSURE: 6161000 21.6941 9.38442 -112.712 9.38455 174.448 -231.601 -112.712 -231.6 74.771 GPRESSURE: 6161000 84.6089 -22.7623 -92.2224 47.6743 174.815 -186.461 -127.544 -219.024 114.585 PRESSAVG: 6161000 -10.8747 -7.01772 10.224 -7.01772 20.7901 2.6945 10.224 2.69448 -3.55496 GPRESSAVG: 6161000 -10.8278 -7.1677 9.79412 -6.95945 21.0418 3.16966 10.5864 2.93184 -3.88376 TIMING: 6161000 CPU: 16147.7, 0.00261411/step Wall: 16147.7, 0.00261411/step, 2.78765 hours remaining, 208.078125 MB of memory in use. ENERGY: 6161000 630.4241 1961.8922 1845.9443 114.5405 -213068.1963 18316.6577 0.0000 0.0000 34356.6796 -155842.0579 297.4284 -190198.7375 -155738.9698 299.2065 90.3043 124.6694 562438.5431 2.1201 2.1101 PRESSURE: 6162000 -124.299 74.6723 -78.4932 74.6716 215.261 16.7232 -78.4936 16.724 -51.1679 GPRESSURE: 6162000 -83.4487 16.1049 -129.918 20.4936 198.785 40.739 38.5039 95.671 17.4058 PRESSAVG: 6162000 20.7971 -25.3448 15.6511 -25.3448 -41.0785 24.7331 15.6511 24.7332 34.364 GPRESSAVG: 6162000 20.4136 -25.4986 15.4505 -25.4398 -41.1293 24.3877 15.608 24.6576 34.8184 TIMING: 6162000 CPU: 16150.2, 0.00256304/step Wall: 16150.2, 0.00256304/step, 2.73248 hours remaining, 208.078125 MB of memory in use. ENERGY: 6162000 631.0825 1911.9806 1828.3306 117.5577 -213227.1894 18326.7271 0.0000 0.0000 34577.8655 -155833.6454 299.3432 -190411.5109 -155734.1935 299.0564 13.2646 44.2475 562370.9375 4.6942 4.7009 PRESSURE: 6163000 113.468 -13.2653 72.7815 -13.2635 4.85626 -23.9271 72.7813 -23.926 -156.664 GPRESSURE: 6163000 148.273 -64.4192 29.9532 46.8438 24.1059 17.675 158.723 -50.8245 -100.046 PRESSAVG: 6163000 19.0682 -31.1561 -12.3022 -31.1561 22.17 12.433 -12.3021 12.433 -38.2537 GPRESSAVG: 6163000 19.4015 -31.0714 -12.1455 -31.0336 22.4065 12.6366 -12.3926 12.2134 -38.8394 TIMING: 6163000 CPU: 16152.8, 0.00256383/step Wall: 16152.8, 0.00256383/step, 2.73262 hours remaining, 208.078125 MB of memory in use. ENERGY: 6163000 600.0193 1992.9945 1831.0713 100.9251 -213067.4013 18081.4534 0.0000 0.0000 34596.0931 -155864.8446 299.5010 -190460.9377 -155763.1360 298.4456 -12.7797 24.1112 560119.9761 0.9948 0.9895 PRESSURE: 6164000 229.916 -25.5601 -47.3329 -25.5607 -127.181 78.6843 -47.3338 78.6842 202.241 GPRESSURE: 6164000 234.679 16.9482 -43.8717 -8.39444 -64.8013 34.1639 -17.5941 119.691 230.794 PRESSAVG: 6164000 -22.3234 9.46353 11.8448 9.4635 -1.60724 0.756923 11.8448 0.756904 20.7365 GPRESSAVG: 6164000 -22.3634 9.80683 11.8314 9.04418 -1.84325 0.988098 12.1128 0.445021 20.9953 TIMING: 6164000 CPU: 16155.4, 0.00256023/step Wall: 16155.4, 0.00256023/step, 2.72806 hours remaining, 208.078125 MB of memory in use. ENERGY: 6164000 634.4072 1915.1040 1821.9773 103.0245 -213527.7376 18478.6355 0.0000 0.0000 34761.7005 -155812.8886 300.9347 -190574.5891 -155720.3166 298.9274 101.6585 133.5573 561877.3790 -1.0647 -1.0705 LDB: ============= START OF LOAD BALANCING ============== 16159.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16159.4 LDB: =============== DONE WITH MIGRATION ================ 16159.4 LDB: ============= START OF LOAD BALANCING ============== 16159.6 LDB: Largest compute 5795 load 0.024039 is 20.1% of average load 0.119729 LDB: Average compute 0.001350 is 1.1% of average load 0.119729 LDB: TIME 16159.7 LOAD: AVG 0.119729 MAX 0.165908 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16159.7 LOAD: AVG 0.119729 MAX 0.165908 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 16159.7 LOAD: AVG 0.119729 MAX 0.165908 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16159.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16159.7 PRESSURE: 6165000 53.6696 -126.43 -26.4041 -126.429 -18.0667 37.3495 -26.4043 37.3488 -160.756 GPRESSURE: 6165000 74.1732 -26.1945 -5.9326 -76.2366 20.0886 18.4779 -66.8855 28.9537 -124.225 PRESSAVG: 6165000 8.18579 -14.6228 14.6136 -14.6228 -0.800976 16.0959 14.6136 16.0959 -4.65125 GPRESSAVG: 6165000 7.9999 -15.0173 14.5684 -14.4083 -0.897691 16.4205 14.6001 16.0886 -4.44456 TIMING: 6165000 CPU: 16158, 0.00257972/step Wall: 16158, 0.00257972/step, 2.74812 hours remaining, 209.101562 MB of memory in use. ENERGY: 6165000 610.4398 1835.6442 1817.5453 96.2424 -212948.7405 18216.0129 0.0000 0.0000 34565.9492 -155806.9068 299.2401 -190372.8560 -155707.5932 299.1653 -41.7178 -9.9876 563711.6959 0.9112 0.8859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6165000 WRITING COORDINATES TO RESTART FILE AT STEP 6165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6166000 149.432 74.5722 -47.0817 74.5724 -25.1058 2.02966 -47.0825 2.02989 -153.902 GPRESSURE: 6166000 205.31 83.01 -86.6132 42.3074 -34.1012 21.5869 -30.0657 -64.1579 -105.272 PRESSAVG: 6166000 36.176 4.26225 -8.9475 4.26226 24.1601 -13.3423 -8.94748 -13.3423 -54.498 GPRESSAVG: 6166000 36.1293 4.83354 -8.65325 3.95451 24.2702 -13.7601 -9.39649 -13.3685 -54.5584 TIMING: 6166000 CPU: 16160.5, 0.00258385/step Wall: 16160.5, 0.00258385/step, 2.75181 hours remaining, 209.304688 MB of memory in use. ENERGY: 6166000 635.9181 1885.3813 1820.8266 111.4883 -212785.9385 17923.2227 0.0000 0.0000 34542.0179 -155867.0836 299.0329 -190409.1014 -155762.9387 298.9489 -9.8586 21.9789 560788.7994 1.9460 1.9470 PRESSURE: 6167000 226.519 -43.6731 -105.681 -43.6725 60.5502 22.7236 -105.682 22.7226 444.429 GPRESSURE: 6167000 248.161 -30.963 -57.715 59.2345 112.954 -32.0106 -89.0187 2.85484 471.132 PRESSAVG: 6167000 8.74093 18.9986 -1.64172 18.9986 -2.72038 -7.39093 -1.64175 -7.39098 -3.02825 GPRESSAVG: 6167000 8.62436 18.6041 -1.56582 19.1145 -2.62104 -7.20231 -1.75344 -7.88894 -2.7107 TIMING: 6167000 CPU: 16163.1, 0.00257153/step Wall: 16163.1, 0.00257153/step, 2.73797 hours remaining, 209.304688 MB of memory in use. ENERGY: 6167000 640.3590 1817.3010 1838.8211 91.8760 -213750.2560 18749.9519 0.0000 0.0000 34438.2295 -156173.7178 298.1344 -190611.9472 -156078.1536 298.4356 243.8328 277.4156 560940.3695 0.9974 1.0975 PRESSURE: 6168000 95.7607 -92.5081 147.776 -92.509 205.895 189.821 147.776 189.821 -149.39 GPRESSURE: 6168000 91.1309 -92.0782 222.434 -12.7204 256.203 129.208 57.4794 190.531 -109.826 PRESSAVG: 6168000 -14.4647 -9.103 6.10799 -9.10299 -5.58934 -9.00228 6.10801 -9.00226 22.5894 GPRESSAVG: 6168000 -14.2658 -9.35102 5.71911 -8.68638 -5.67768 -9.55014 6.37685 -8.43549 22.5343 TIMING: 6168000 CPU: 16165.7, 0.00257372/step Wall: 16165.7, 0.00257372/step, 2.73958 hours remaining, 209.304688 MB of memory in use. ENERGY: 6168000 646.2956 1854.5621 1824.7624 101.4845 -212895.0534 18175.6118 0.0000 0.0000 34459.0248 -155833.3121 298.3144 -190292.3369 -155744.4338 298.6424 50.7554 79.1694 560714.8583 0.8451 0.8636 LDB: ============= START OF LOAD BALANCING ============== 16169.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16169.7 LDB: =============== DONE WITH MIGRATION ================ 16169.7 LDB: ============= START OF LOAD BALANCING ============== 16170 LDB: Largest compute 5795 load 0.024299 is 20.3% of average load 0.119806 LDB: Average compute 0.001339 is 1.1% of average load 0.119806 LDB: TIME 16170 LOAD: AVG 0.119806 MAX 0.169009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16170 LOAD: AVG 0.119806 MAX 0.169009 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 16170 LOAD: AVG 0.119806 MAX 0.169009 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16170 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16170 PRESSURE: 6169000 -151.61 -338.996 64.5677 -338.997 -194.715 -8.96424 64.5683 -8.96278 -63.9263 GPRESSURE: 6169000 -103.376 -380.447 75.5627 -287.379 -190.441 12.3289 132.909 -41.0943 -14.6546 PRESSAVG: 6169000 -19.2217 2.81646 36.1695 2.81645 15.6414 -6.66833 36.1695 -6.66828 11.5976 GPRESSAVG: 6169000 -19.3093 2.83636 36.7366 2.41817 16.0046 -6.46923 35.9934 -6.68034 11.6496 TIMING: 6169000 CPU: 16168.3, 0.00258849/step Wall: 16168.3, 0.00258849/step, 2.75458 hours remaining, 208.386719 MB of memory in use. ENERGY: 6169000 669.0768 1935.7480 1824.4700 92.9217 -212593.4930 17975.8185 0.0000 0.0000 34405.5752 -155689.8828 297.8517 -190095.4580 -155604.5195 299.0765 -136.7505 -102.8239 561774.0268 2.6724 2.7816 PRESSURE: 6170000 -17.4084 -18.5028 9.73158 -18.5036 16.2199 8.5422 9.73156 8.54178 331.348 GPRESSURE: 6170000 62.8361 21.0703 29.7557 -61.4467 39.9452 34.0018 -48.9536 -16.792 337.087 PRESSAVG: 6170000 -15.4947 11.4567 51.4684 11.4567 10.1855 -3.78984 51.4684 -3.78984 17.192 GPRESSAVG: 6170000 -15.3725 11.7759 51.0576 11.0508 10.3231 -3.82946 51.4668 -4.17575 16.8634 TIMING: 6170000 CPU: 16170.8, 0.00257576/step Wall: 16170.8, 0.00257576/step, 2.74032 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6170000 623.9343 1793.6973 1841.8036 115.5420 -213119.0462 18397.5650 0.0000 0.0000 34655.4227 -155691.0814 300.0147 -190346.5041 -155595.3403 299.2622 110.0531 146.6226 561054.4741 3.9609 3.9380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6170000 WRITING COORDINATES TO RESTART FILE AT STEP 6170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6171000 -238.525 13.3329 -73.7673 13.332 -295.306 61.2481 -73.7668 61.2489 -0.731374 GPRESSURE: 6171000 -173.214 21.9508 2.63692 2.15557 -272.655 131.219 -82.4579 54.4447 25.0487 PRESSAVG: 6171000 -21.3893 32.7226 27.6578 32.7226 12.3492 6.69421 27.6578 6.69422 26.3593 GPRESSAVG: 6171000 -21.1882 32.4284 27.2927 33.3893 12.3006 6.95836 27.813 6.69548 26.2764 TIMING: 6171000 CPU: 16173.5, 0.00263591/step Wall: 16173.5, 0.00263591/step, 2.80358 hours remaining, 208.589844 MB of memory in use. ENERGY: 6171000 638.0373 1921.8882 1815.7000 127.7328 -212929.1723 17984.7848 0.0000 0.0000 34749.9013 -155691.1279 300.8326 -190441.0292 -155599.2762 298.9093 -178.1876 -140.2735 562048.7381 5.7730 5.7963 PRESSURE: 6172000 114.599 -35.3347 -10.3818 -35.3352 318.946 -144.212 -10.3826 -144.212 75.9 GPRESSURE: 6172000 152.778 -31.0449 140.081 -73.3474 313.223 -93.7421 -63.4512 -121.177 133.574 PRESSAVG: 6172000 -9.20804 25.2794 17.9229 25.2794 25.8578 24.973 17.9229 24.973 -11.2946 GPRESSAVG: 6172000 -9.40112 25.2696 18.2991 25.1588 25.8931 24.6385 17.7044 25.2762 -11.1808 TIMING: 6172000 CPU: 16176.1, 0.00257467/step Wall: 16176.1, 0.00257467/step, 2.73773 hours remaining, 208.589844 MB of memory in use. ENERGY: 6172000 591.2588 1863.8673 1829.4990 98.5470 -212749.6709 18368.6882 0.0000 0.0000 34534.9461 -155462.8645 298.9717 -189997.8106 -155366.5845 299.4061 169.8149 199.8584 563415.1259 1.7851 1.7704 LDB: ============= START OF LOAD BALANCING ============== 16180.1 LDB: ============== END OF LOAD BALANCING =============== 16180.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16180.1 LDB: ============= START OF LOAD BALANCING ============== 16180.3 LDB: Largest compute 5796 load 0.024517 is 20.5% of average load 0.119694 LDB: Average compute 0.001345 is 1.1% of average load 0.119694 LDB: TIME 16180.3 LOAD: AVG 0.119694 MAX 0.170241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 16180.3 LOAD: AVG 0.119694 MAX 0.170241 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: TIME 16180.3 LOAD: AVG 0.119694 MAX 0.170241 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16180.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16180.3 PRESSURE: 6173000 -144.904 34.797 -78.0548 34.7971 -16.9726 64.7174 -78.0549 64.7188 -48.5579 GPRESSURE: 6173000 -103.151 24.9714 -33.0861 4.20471 3.20781 123.134 -89.3872 -50.0292 -0.793164 PRESSAVG: 6173000 4.05458 13.4141 47.1227 13.4141 -14.8726 6.45917 47.1228 6.45917 7.77755 GPRESSAVG: 6173000 4.16719 13.552 46.8282 13.6249 -14.9218 6.45733 47.2469 6.4591 7.96941 TIMING: 6173000 CPU: 16178.6, 0.00258682/step Wall: 16178.6, 0.00258682/step, 2.74993 hours remaining, 208.898438 MB of memory in use. ENERGY: 6173000 657.3173 1886.4196 1828.2134 108.5679 -212436.2831 18111.6099 0.0000 0.0000 34685.4765 -155158.6785 300.2748 -189844.1550 -155069.7737 300.7026 -70.1449 -33.5787 563567.2095 -1.0135 -0.9284 PRESSURE: 6174000 235.929 -32.7686 -8.20248 -32.7687 -258.552 -63.1465 -8.20222 -63.1462 85.2377 GPRESSURE: 6174000 248.391 31.0295 77.4384 -23.9895 -174.318 -142.207 -88.1962 50.207 83.3657 PRESSAVG: 6174000 12.1644 -5.93539 -18.8927 -5.93538 5.86636 3.80388 -18.8927 3.80389 -23.8917 GPRESSAVG: 6174000 12.2072 -5.86548 -18.6651 -6.43201 6.02975 3.61213 -19.027 3.95577 -24.1279 TIMING: 6174000 CPU: 16181.2, 0.00257617/step Wall: 16181.2, 0.00257617/step, 2.73789 hours remaining, 208.898438 MB of memory in use. ENERGY: 6174000 646.0076 1890.6017 1861.0919 106.7659 -212791.9902 18236.7584 0.0000 0.0000 34705.9703 -155344.7944 300.4523 -190050.7647 -155249.2469 300.9228 20.8714 52.4796 563137.6877 -1.9537 -1.9636 PRESSURE: 6175000 -29.2554 96.4428 95.1986 96.4429 18.7334 -192.908 95.1993 -192.91 -103.456 GPRESSURE: 6175000 37.3216 -51.7266 57.8479 125.623 12.4105 -145.794 174.698 -230.19 -62.4699 PRESSAVG: 6175000 5.15507 -2.03333 14.0862 -2.03339 3.79953 18.8889 14.0862 18.8889 -12.9742 GPRESSAVG: 6175000 4.87376 -2.0265 13.6117 -2.21624 3.75117 19.0496 14.012 18.7918 -12.9348 TIMING: 6175000 CPU: 16183.8, 0.00258261/step Wall: 16183.8, 0.00258261/step, 2.74402 hours remaining, 208.898438 MB of memory in use. ENERGY: 6175000 648.7591 1941.8677 1847.7972 94.5967 -212167.6321 17984.9693 0.0000 0.0000 34581.3950 -155068.2472 299.3738 -189649.6423 -154986.4087 300.8647 -37.9928 -4.2459 561792.3427 -1.3399 -1.4366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6175000 WRITING COORDINATES TO RESTART FILE AT STEP 6175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6176000 58.9367 -130.078 -119.134 -130.077 133.265 -111.891 -119.134 -111.893 57.3293 GPRESSURE: 6176000 57.7691 -142.975 -99.1335 -139.654 155.34 -11.1348 -117.721 -91.2316 127.664 PRESSAVG: 6176000 -13.2014 -35.1875 5.12878 -35.1875 21.8085 -19.1938 5.12876 -19.1938 -5.63642 GPRESSAVG: 6176000 -13.0499 -35.7511 5.09334 -34.6391 21.7742 -18.8038 5.62266 -19.6228 -5.62841 TIMING: 6176000 CPU: 16186.4, 0.00263007/step Wall: 16186.4, 0.00263007/step, 2.79372 hours remaining, 209.023438 MB of memory in use. ENERGY: 6176000 641.0678 1927.4482 1837.3271 114.0297 -213059.1161 18438.7925 0.0000 0.0000 34703.0065 -155397.4444 300.4266 -190100.4509 -155303.3703 300.0853 83.1769 113.5909 562503.6326 0.9902 1.0320 LDB: ============= START OF LOAD BALANCING ============== 16190.5 LDB: ============== END OF LOAD BALANCING =============== 16190.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16190.5 LDB: ============= START OF LOAD BALANCING ============== 16190.7 LDB: Largest compute 5796 load 0.025198 is 21.0% of average load 0.119741 LDB: Average compute 0.001344 is 1.1% of average load 0.119741 LDB: TIME 16190.7 LOAD: AVG 0.119741 MAX 0.165795 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16190.7 LOAD: AVG 0.119741 MAX 0.165795 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 16190.7 LOAD: AVG 0.119741 MAX 0.165795 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16190.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16190.7 PRESSURE: 6177000 -296.728 -25.6016 54.668 -25.6011 -83.8575 -126.256 54.6675 -126.256 -118.841 GPRESSURE: 6177000 -254.814 -49.2045 10.4351 41.2901 27.7577 -127.049 48.2937 -131.999 -171.722 PRESSAVG: 6177000 -28.9678 -23.9846 27.494 -23.9846 27.429 -7.53361 27.4939 -7.53363 1.14461 GPRESSAVG: 6177000 -29.1589 -23.8776 27.6936 -24.2105 27.6226 -7.84886 26.682 -7.09248 0.853681 TIMING: 6177000 CPU: 16189, 0.0025862/step Wall: 16189, 0.0025862/step, 2.7464 hours remaining, 208.898438 MB of memory in use. ENERGY: 6177000 655.9960 1893.1194 1835.4875 108.5695 -212525.3029 17965.5301 0.0000 0.0000 34610.8427 -155455.7576 299.6287 -190066.6003 -155367.2562 299.9403 -166.4755 -132.9262 563340.9070 -0.1314 -0.2275 PRESSURE: 6178000 -99.7038 39.5376 73.3477 39.5376 -28.4873 -39.6337 73.3489 -39.635 60.8645 GPRESSURE: 6178000 -54.4829 10.6808 69.8535 0.812273 11.5679 -54.3461 1.22417 11.9845 76.6569 PRESSAVG: 6178000 6.10789 -31.6604 8.24506 -31.6604 4.90448 -37.3586 8.24509 -37.3586 4.57223 GPRESSAVG: 6178000 5.90417 -31.4331 8.30566 -31.8564 4.57507 -37.8352 8.35661 -37.4003 4.88201 TIMING: 6178000 CPU: 16191.6, 0.00258194/step Wall: 16191.6, 0.00258194/step, 2.74116 hours remaining, 208.898438 MB of memory in use. ENERGY: 6178000 640.3866 1898.8797 1838.8310 112.8005 -212807.8814 18212.9068 0.0000 0.0000 34501.3533 -155602.7236 298.6809 -190104.0768 -155505.1080 300.3939 -22.4422 11.2473 563496.9754 5.1949 5.1204 PRESSURE: 6179000 -101.766 23.8834 -94.077 23.883 -235.031 84.6596 -94.0769 84.6596 73.9831 GPRESSURE: 6179000 -91.2304 41.5163 -64.9801 12.0408 -174.565 44.2679 -100.582 65.9501 93.1136 PRESSAVG: 6179000 17.6276 16.7842 14.2066 16.7842 34.133 10.3478 14.2066 10.3478 -28.8643 GPRESSAVG: 6179000 17.5557 16.6989 14.0785 16.7847 34.155 10.343 14.1455 10.4067 -28.7029 TIMING: 6179000 CPU: 16194.2, 0.00258084/step Wall: 16194.2, 0.00258084/step, 2.73928 hours remaining, 208.898438 MB of memory in use. ENERGY: 6179000 661.4187 1888.0273 1815.6795 119.4586 -213284.9848 18256.3732 0.0000 0.0000 34624.6286 -155919.3989 299.7481 -190544.0275 -155824.8904 299.0388 -87.6047 -57.5605 562136.6031 7.6321 7.6693 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6180000 WRITING COORDINATES TO RESTART FILE AT STEP 6180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6180000 -262.743 -43.3434 88.6293 -43.3449 -25.8896 -31.3608 88.6295 -31.3605 -131.156 GPRESSURE: 6180000 -162.063 -70.9891 88.6226 -38.8072 -49.5822 -7.80876 16.4385 9.73346 -103.842 PRESSAVG: 6180000 14.8705 -16.9525 25.6507 -16.9525 18.8667 8.37262 25.6507 8.37263 -21.9416 GPRESSAVG: 6180000 14.7462 -16.5268 25.9156 -16.615 18.8035 8.88983 25.7103 8.32162 -22.0452 TIMING: 6180000 CPU: 16196.8, 0.00259191/step Wall: 16196.8, 0.00259191/step, 2.75031 hours remaining, 209.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6180000 661.7264 1887.5013 1815.9507 107.8735 -212795.4362 17874.0171 0.0000 0.0000 34504.7671 -155943.6000 298.7104 -190448.3671 -155842.9624 298.8469 -139.9296 -105.1626 561044.7692 3.9319 3.8349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6180000 WRITING VELOCITIES TO RESTART FILE AT STEP 6180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16200.8 LDB: ============== END OF LOAD BALANCING =============== 16200.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16200.8 LDB: ============= START OF LOAD BALANCING ============== 16201.1 LDB: Largest compute 5796 load 0.024549 is 20.5% of average load 0.119796 LDB: Average compute 0.001344 is 1.1% of average load 0.119796 LDB: TIME 16201.1 LOAD: AVG 0.119796 MAX 0.169228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.156 MB LDB: TIME 16201.1 LOAD: AVG 0.119796 MAX 0.169228 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: TIME 16201.1 LOAD: AVG 0.119796 MAX 0.169228 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: ============== END OF LOAD BALANCING =============== 16201.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16201.1 PRESSURE: 6181000 162.378 121.002 -54.4664 121.003 -144.976 132.837 -54.466 132.836 151.59 GPRESSURE: 6181000 216.342 58.6295 -5.68393 183.375 -200.469 101.763 -48.0615 136.782 250.89 PRESSAVG: 6181000 10.7745 -37.5225 -0.895351 -37.5226 -20.9906 27.2525 -0.895323 27.2525 29.113 GPRESSAVG: 6181000 10.981 -38.2233 -0.984433 -37.3404 -21.042 27.0876 -1.45097 27.0025 28.7063 TIMING: 6181000 CPU: 16199.4, 0.00260166/step Wall: 16199.4, 0.00260166/step, 2.75993 hours remaining, 207.875000 MB of memory in use. ENERGY: 6181000 650.5588 1860.4730 1802.4016 101.5997 -213189.2598 18333.5784 0.0000 0.0000 34520.2444 -155920.4040 298.8444 -190440.6484 -155815.6837 298.7732 56.3306 88.9208 560517.1907 6.2990 6.2151 PRESSURE: 6182000 171.512 122.572 -20.3737 122.572 210.932 26.6123 -20.3739 26.6149 74.5508 GPRESSURE: 6182000 182.733 216.014 67.2519 -1.45493 256.345 80.5449 -79.7443 -15.6514 129.981 PRESSAVG: 6182000 -4.95651 1.63042 15.5212 1.63042 -16.0316 0.609787 15.5211 0.609811 36.6526 GPRESSAVG: 6182000 -5.03467 2.16043 15.2636 1.27079 -16.27 0.502209 15.9904 0.807155 36.9927 TIMING: 6182000 CPU: 16202, 0.00257951/step Wall: 16202, 0.00257951/step, 2.73571 hours remaining, 207.875000 MB of memory in use. ENERGY: 6182000 635.2620 1895.8132 1840.9596 113.4360 -213497.0154 18448.0426 0.0000 0.0000 34513.6851 -156049.8169 298.7876 -190563.5020 -155955.5771 298.4530 152.3314 189.6862 560687.0233 5.2215 5.2293 PRESSURE: 6183000 449.347 -49.6566 101.072 -49.6575 399.037 -80.3113 101.071 -80.3107 265.216 GPRESSURE: 6183000 416.664 -4.30576 66.5135 -86.4027 422.826 -34.6316 131.26 -174.914 365.522 PRESSAVG: 6183000 36.6958 11.7405 24.3395 11.7405 -18.5356 5.13143 24.3395 5.13145 -12.2194 GPRESSAVG: 6183000 36.6689 11.9046 24.4056 11.4255 -18.5813 4.94183 23.9896 4.79113 -12.2222 TIMING: 6183000 CPU: 16204.5, 0.00258243/step Wall: 16204.5, 0.00258243/step, 2.73809 hours remaining, 207.875000 MB of memory in use. ENERGY: 6183000 643.9716 1882.9643 1806.2175 111.5071 -213549.5524 18760.3616 0.0000 0.0000 34470.4380 -155874.0921 298.4132 -190344.5301 -155780.6568 298.6446 371.2003 401.6704 560443.3286 1.9803 1.9551 PRESSURE: 6184000 46.0032 66.916 -189.606 66.916 123.745 50.7399 -189.606 50.7408 179.464 GPRESSURE: 6184000 69.8872 26.6206 -215.23 68.2907 141.984 107.388 -179.015 26.7382 215.66 PRESSAVG: 6184000 24.1429 -13.1666 -4.81887 -13.1666 5.78797 7.49218 -4.81886 7.49216 -12.7608 GPRESSAVG: 6184000 24.1986 -13.4976 -5.12661 -12.7321 5.72594 7.84551 -4.46628 7.12607 -12.9693 TIMING: 6184000 CPU: 16207.1, 0.00257925/step Wall: 16207.1, 0.00257925/step, 2.734 hours remaining, 207.875000 MB of memory in use. ENERGY: 6184000 601.2326 1893.8647 1813.8134 111.0049 -213020.5752 18224.7822 0.0000 0.0000 34765.3721 -155610.5053 300.9665 -190375.8774 -155511.7687 299.3554 116.4041 142.5104 560643.4082 5.7234 5.6517 LDB: ============= START OF LOAD BALANCING ============== 16211.1 LDB: ============== END OF LOAD BALANCING =============== 16211.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16211.1 LDB: ============= START OF LOAD BALANCING ============== 16211.4 LDB: Largest compute 5795 load 0.023961 is 20.0% of average load 0.119806 LDB: Average compute 0.001337 is 1.1% of average load 0.119806 LDB: TIME 16211.4 LOAD: AVG 0.119806 MAX 0.167391 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 16211.4 LOAD: AVG 0.119806 MAX 0.167391 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 16211.4 LOAD: AVG 0.119806 MAX 0.167391 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 16211.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16211.4 PRESSURE: 6185000 -31.0898 -63.8957 40.9177 -63.8944 -123.278 -0.532055 40.9173 -0.531809 -52.3252 GPRESSURE: 6185000 10.2097 -58.6368 10.0844 -94.4932 -87.8668 -18.6089 5.42212 -23.9837 -32.5027 PRESSAVG: 6185000 26.2689 2.87051 20.8163 2.87052 2.34255 9.58303 20.8163 9.58301 -24.1982 GPRESSAVG: 6185000 26.2119 3.04969 21.0059 2.33343 2.2637 9.38931 20.4484 9.79015 -24.0949 TIMING: 6185000 CPU: 16209.7, 0.00259692/step Wall: 16209.7, 0.00259692/step, 2.75202 hours remaining, 209.464844 MB of memory in use. ENERGY: 6185000 642.1760 1876.6846 1833.7138 103.2275 -212731.6020 18132.0222 0.0000 0.0000 34728.0799 -155415.6980 300.6437 -190143.7778 -155316.7277 299.7650 -68.8978 -36.7199 561962.9131 1.4711 1.4602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6185000 WRITING COORDINATES TO RESTART FILE AT STEP 6185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6186000 -75.3568 -60.1634 -41.1551 -60.1635 -25.7123 -105.275 -41.1543 -105.275 -208.182 GPRESSURE: 6186000 -22.9246 47.2291 25.978 -95.4445 -4.27503 -77.0688 -161.015 -89.0832 -183.104 PRESSAVG: 6186000 3.64621 -6.12892 -16.4287 -6.12893 -23.7516 -2.0266 -16.4287 -2.0266 7.86157 GPRESSAVG: 6186000 3.83781 -6.36166 -16.2686 -5.96135 -24.1005 -1.70587 -16.8031 -2.11196 7.96423 TIMING: 6186000 CPU: 16212.4, 0.00264112/step Wall: 16212.4, 0.00264112/step, 2.79812 hours remaining, 209.667969 MB of memory in use. ENERGY: 6186000 605.8870 1863.6921 1832.1801 108.9699 -212947.5731 18087.0550 0.0000 0.0000 34434.2348 -156015.5542 298.0998 -190449.7890 -155918.8796 298.9832 -103.0836 -70.1013 563074.0395 -4.0813 -4.0995 PRESSURE: 6187000 195.324 -60.9373 32.7436 -60.9375 -274.464 21.6481 32.7439 21.6488 -331.329 GPRESSURE: 6187000 158.263 -50.7858 -12.6176 -139.164 -212.256 -31.999 -3.7564 6.16967 -258.229 PRESSAVG: 6187000 27.755 6.83086 -10.3013 6.83084 17.7943 -9.69026 -10.3013 -9.6902 -29.1517 GPRESSAVG: 6187000 27.5192 6.93323 -10.5323 6.85336 18.0875 -10.0829 -9.93761 -9.62346 -29.077 TIMING: 6187000 CPU: 16214.9, 0.00257574/step Wall: 16214.9, 0.00257574/step, 2.72814 hours remaining, 209.667969 MB of memory in use. ENERGY: 6187000 628.7028 1849.0920 1811.7950 108.5935 -213367.2751 18142.4203 0.0000 0.0000 34662.4310 -156164.2405 300.0753 -190826.6715 -156071.0805 299.0496 -136.8226 -104.0742 561801.2338 5.4659 5.5099 PRESSURE: 6188000 -62.4022 75.4048 51.0974 75.4049 100.209 71.4397 51.0962 71.4406 -173.293 GPRESSURE: 6188000 -65.6516 66.5864 -21.2933 103.176 121.264 82.5845 50.2071 110.018 -84.3949 PRESSAVG: 6188000 2.81278 16.1863 -7.29965 16.1863 15.016 -12.7495 -7.29964 -12.7495 -3.48344 GPRESSAVG: 6188000 3.19012 16.1409 -7.10613 16.7752 14.8437 -12.6807 -7.24461 -12.5477 -3.49221 TIMING: 6188000 CPU: 16217.5, 0.00257083/step Wall: 16217.5, 0.00257083/step, 2.72223 hours remaining, 209.667969 MB of memory in use. ENERGY: 6188000 669.9692 1889.9620 1815.2167 106.7006 -212950.8106 18121.4908 0.0000 0.0000 34488.2655 -155859.2059 298.5676 -190347.4714 -155767.1874 298.8456 -45.1622 -9.5942 560777.2344 4.7818 4.8472 LDB: ============= START OF LOAD BALANCING ============== 16221.5 LDB: ============== END OF LOAD BALANCING =============== 16221.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16221.5 LDB: ============= START OF LOAD BALANCING ============== 16221.8 LDB: Largest compute 5796 load 0.024560 is 20.5% of average load 0.119738 LDB: Average compute 0.001338 is 1.1% of average load 0.119738 LDB: TIME 16221.8 LOAD: AVG 0.119738 MAX 0.17071 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.797 MB LDB: TIME 16221.8 LOAD: AVG 0.119738 MAX 0.17071 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.797 MB LDB: TIME 16221.8 LOAD: AVG 0.119738 MAX 0.17071 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.797 MB LDB: ============== END OF LOAD BALANCING =============== 16221.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16221.8 PRESSURE: 6189000 14.2715 -17.6318 27.1799 -17.6317 394.164 11.4333 27.1808 11.4355 -143.762 GPRESSURE: 6189000 52.5664 -28.0794 -30.5537 -3.02533 388.108 -33.5772 77.2627 -39.9297 -72.5313 PRESSAVG: 6189000 1.09227 -0.507818 -5.18089 -0.507814 22.3443 -0.952993 -5.18094 -0.953012 -17.3859 GPRESSAVG: 6189000 0.900337 -0.81754 -5.38981 -0.802319 22.5383 -1.18621 -5.03349 -1.12637 -17.3075 TIMING: 6189000 CPU: 16220.1, 0.00259328/step Wall: 16220.1, 0.00259328/step, 2.74527 hours remaining, 210.699219 MB of memory in use. ENERGY: 6189000 637.4912 1892.4253 1796.4837 103.2320 -213084.5995 18477.6750 0.0000 0.0000 34389.7200 -155787.5723 297.7144 -190177.2923 -155705.2532 299.1489 88.2248 122.7145 562112.9440 2.0169 2.0437 PRESSURE: 6190000 58.499 -76.4731 91.3507 -76.4715 -9.76902 141.136 91.3504 141.135 28.5934 GPRESSURE: 6190000 46.9322 -70.3225 27.001 -95.884 57.0694 161.067 69.0407 144.026 77.3539 PRESSAVG: 6190000 -5.72733 -31.8795 -22.0114 -31.8795 4.86465 9.54505 -22.0114 9.54506 4.27691 GPRESSAVG: 6190000 -5.15292 -31.0229 -21.8798 -31.9494 4.65137 10.2029 -21.963 9.39806 4.15146 TIMING: 6190000 CPU: 16222.7, 0.00258487/step Wall: 16222.7, 0.00258487/step, 2.73565 hours remaining, 210.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6190000 630.5965 1908.0741 1795.6803 110.4933 -212825.2256 18159.1011 0.0000 0.0000 34453.6132 -155767.6671 298.2676 -190221.2803 -155664.9042 298.8411 25.7745 60.4518 560809.4347 1.1381 1.2166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6190000 WRITING COORDINATES TO RESTART FILE AT STEP 6190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6191000 -124.756 -43.9348 125.991 -43.9354 -14.1773 -80.7385 125.991 -80.7398 127.49 GPRESSURE: 6191000 -48.5255 -60.5496 102.281 -15.7821 -29.3461 10.3434 186.488 -91.4572 149.516 PRESSAVG: 6191000 -48.4997 0.0380408 37.4195 0.0380347 24.5984 19.2631 37.4195 19.2631 29.6057 GPRESSAVG: 6191000 -48.4351 -0.568171 37.2302 0.511307 24.6676 18.8065 37.2833 19.5527 29.7318 TIMING: 6191000 CPU: 16225.3, 0.00262611/step Wall: 16225.3, 0.00262611/step, 2.77857 hours remaining, 210.902344 MB of memory in use. ENERGY: 6191000 601.9700 1947.4253 1823.9545 114.0766 -212889.8463 18158.4150 0.0000 0.0000 34846.8232 -155397.1818 301.6716 -190244.0050 -155298.7313 299.4748 -3.8146 23.8814 561970.9643 1.9015 1.9881 PRESSURE: 6192000 -370.13 75.1622 -107.105 75.1624 128.561 -92.7736 -107.105 -92.772 16.3011 GPRESSURE: 6192000 -268.686 49.3829 -122.641 25.3865 182.67 -56.9016 -60.7892 -118.532 -36.8816 PRESSAVG: 6192000 -47.9418 25.8434 12.0547 25.8434 13.4323 26.0354 12.0547 26.0355 48.7068 GPRESSAVG: 6192000 -47.8455 25.9209 12.0475 25.5631 13.4945 25.6511 12.0328 25.9717 48.5733 TIMING: 6192000 CPU: 16227.9, 0.00258201/step Wall: 16227.9, 0.00258201/step, 2.7312 hours remaining, 210.902344 MB of memory in use. ENERGY: 6192000 621.9349 1853.4908 1825.6008 100.1599 -212781.6133 18130.0282 0.0000 0.0000 34545.1757 -155705.2230 299.0602 -190250.3986 -155608.6382 299.9575 -75.0894 -40.9659 562550.4893 4.7325 4.7408 LDB: ============= START OF LOAD BALANCING ============== 16231.9 LDB: ============== END OF LOAD BALANCING =============== 16231.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16231.9 LDB: ============= START OF LOAD BALANCING ============== 16232.2 LDB: Largest compute 5796 load 0.024654 is 20.6% of average load 0.119827 LDB: Average compute 0.001343 is 1.1% of average load 0.119827 LDB: TIME 16232.2 LOAD: AVG 0.119827 MAX 0.169511 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 16232.2 LOAD: AVG 0.119827 MAX 0.169511 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: TIME 16232.2 LOAD: AVG 0.119827 MAX 0.169511 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16232.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16232.2 PRESSURE: 6193000 -256.573 -15.6168 104.558 -15.6187 -10.0726 -90.3875 104.558 -90.388 24.8577 GPRESSURE: 6193000 -196.148 19.7735 72.7999 -39.9693 31.6153 -107.654 200.965 -90.3094 24.9444 PRESSAVG: 6193000 44.8539 -12.5809 11.7686 -12.5809 17.9768 -30.2852 11.7686 -30.2852 -42.0173 GPRESSAVG: 6193000 44.7075 -12.4325 11.7291 -12.9427 18.0152 -29.965 11.7998 -30.3588 -41.7413 TIMING: 6193000 CPU: 16230.5, 0.00259516/step Wall: 16230.5, 0.00259516/step, 2.74438 hours remaining, 208.386719 MB of memory in use. ENERGY: 6193000 630.5743 1984.0778 1797.5393 106.5894 -212717.3700 18105.0169 0.0000 0.0000 34599.0717 -155494.5007 299.5268 -190093.5723 -155399.0645 299.7399 -80.5961 -46.5294 563766.7019 6.9378 6.9938 PRESSURE: 6194000 16.6642 18.2171 -48.7638 18.2177 178.043 52.3392 -48.7645 52.3404 16.8451 GPRESSURE: 6194000 119.723 -42.8827 18.4096 35.3213 148.386 126.972 -116.407 81.7015 39.9282 PRESSAVG: 6194000 -17.5794 34.1061 -24.7536 34.1061 22.1105 -41.3577 -24.7536 -41.3578 -0.688992 GPRESSAVG: 6194000 -17.4577 34.0357 -24.811 34.6474 22.0295 -41.4965 -24.6767 -41.1734 -0.705137 TIMING: 6194000 CPU: 16233.1, 0.00257695/step Wall: 16233.1, 0.00257695/step, 2.72441 hours remaining, 208.386719 MB of memory in use. ENERGY: 6194000 598.7568 1977.2612 1835.6081 108.6816 -213300.1932 18589.1736 0.0000 0.0000 34482.9639 -155707.7479 298.5217 -190190.7118 -155620.0910 299.5335 70.5176 102.6789 564467.3291 1.2807 1.2889 PRESSURE: 6195000 248.185 -39.2122 31.0352 -39.2126 -70.937 1.4764 31.0346 1.4759 -46.8012 GPRESSURE: 6195000 233.804 3.7671 62.7631 -71.4637 56.7362 123.354 20.6671 -135.178 -57.4217 PRESSAVG: 6195000 -26.9747 5.55743 7.99433 5.55747 0.244012 -11.7626 7.99434 -11.7627 44.0722 GPRESSAVG: 6195000 -27.0475 5.25907 8.648 5.50457 0.277372 -11.5787 7.73766 -12.3547 44.1775 TIMING: 6195000 CPU: 16235.6, 0.00257841/step Wall: 16235.6, 0.00257841/step, 2.72523 hours remaining, 208.386719 MB of memory in use. ENERGY: 6195000 653.7536 1899.5522 1824.2856 111.2197 -213197.8792 18399.7480 0.0000 0.0000 34525.6591 -155783.6610 298.8913 -190309.3201 -155693.3847 299.7562 43.4823 77.7061 563530.2009 5.7805 5.8024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6195000 WRITING COORDINATES TO RESTART FILE AT STEP 6195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6196000 134.544 106.387 -124.48 106.388 -157.864 -77.2568 -124.48 -77.2564 -148.219 GPRESSURE: 6196000 131.162 98.1038 -60.3766 -19.0511 -73.1662 41.0728 -127.726 -168.849 -118.996 PRESSAVG: 6196000 18.5989 3.3961 -14.3005 3.39607 -24.5172 -5.3275 -14.3005 -5.32748 2.78302 GPRESSAVG: 6196000 18.5533 3.49413 -14.4875 3.30196 -24.5606 -5.42714 -13.8582 -5.39201 2.85485 TIMING: 6196000 CPU: 16238.2, 0.00259327/step Wall: 16238.2, 0.00259327/step, 2.74022 hours remaining, 208.511719 MB of memory in use. ENERGY: 6196000 616.8901 1899.8585 1827.8368 110.2770 -212806.9122 18072.0428 0.0000 0.0000 34670.7217 -155609.2853 300.1471 -190280.0070 -155517.9306 299.6629 -57.1795 -20.3334 563315.5915 -1.0451 -1.0508 LDB: ============= START OF LOAD BALANCING ============== 16242.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16242.3 LDB: =============== DONE WITH MIGRATION ================ 16242.3 LDB: ============= START OF LOAD BALANCING ============== 16242.5 LDB: Largest compute 5796 load 0.025133 is 21.0% of average load 0.119867 LDB: Average compute 0.001342 is 1.1% of average load 0.119867 LDB: TIME 16242.5 LOAD: AVG 0.119867 MAX 0.171169 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.93 MB LDB: TIME 16242.5 LOAD: AVG 0.119867 MAX 0.171169 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: TIME 16242.5 LOAD: AVG 0.119867 MAX 0.171169 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16242.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16242.5 PRESSURE: 6197000 -91.836 -30.6185 37.1118 -30.6185 78.8344 172.574 37.1097 172.573 -46.8545 GPRESSURE: 6197000 -72.57 -89.6558 130.281 33.5456 125.396 175.315 -17.5461 152.159 3.07626 PRESSAVG: 6197000 -8.7354 -2.17986 35.7823 -2.1799 -2.69864 -23.9004 35.7823 -23.9004 14.9844 GPRESSAVG: 6197000 -8.83869 -2.10862 35.7467 -2.22417 -2.76929 -23.9662 35.5349 -23.5078 15.0999 TIMING: 6197000 CPU: 16240.8, 0.00258882/step Wall: 16240.8, 0.00258882/step, 2.7348 hours remaining, 209.871094 MB of memory in use. ENERGY: 6197000 654.7315 1905.7294 1859.6679 110.6145 -213010.4674 18270.2768 0.0000 0.0000 34263.3103 -155946.1370 296.6201 -190209.4473 -155849.6824 298.9740 -19.9521 18.6342 562555.0756 1.1835 1.1640 PRESSURE: 6198000 -125.914 27.0581 -21.042 27.0594 122.206 126.489 -21.0419 126.488 118.352 GPRESSURE: 6198000 -65.9522 83.3014 -45.4929 -1.51723 180.239 98.391 -46.5016 118.112 105.427 PRESSAVG: 6198000 -31.2953 10.7054 10.9991 10.7053 3.81176 -9.68179 10.9992 -9.68183 17.516 GPRESSAVG: 6198000 -31.1036 10.8727 10.697 10.5926 3.55875 -9.56019 10.8787 -9.77716 17.4127 TIMING: 6198000 CPU: 16243.4, 0.00256774/step Wall: 16243.4, 0.00256774/step, 2.71182 hours remaining, 209.871094 MB of memory in use. ENERGY: 6198000 631.9238 1930.8274 1843.2623 98.7323 -213056.2813 18316.1815 0.0000 0.0000 34654.0378 -155581.3162 300.0027 -190235.3540 -155488.3034 299.0222 38.2144 73.2382 562699.2336 -3.3225 -3.3774 PRESSURE: 6199000 239.916 -164.683 25.6512 -164.684 -79.8411 84.6591 25.6511 84.6592 6.92839 GPRESSURE: 6199000 213.491 -139.023 43.3147 -158.365 7.6532 50.0687 48.1258 18.8377 44.992 PRESSAVG: 6199000 15.3226 3.14861 5.76913 3.14862 -14.7046 14.9604 5.7691 14.9605 3.13192 GPRESSAVG: 6199000 15.5295 2.82548 5.63739 3.45725 -14.7695 14.6844 6.49829 15.382 3.16988 TIMING: 6199000 CPU: 16246, 0.00256981/step Wall: 16246, 0.00256981/step, 2.71329 hours remaining, 209.871094 MB of memory in use. ENERGY: 6199000 653.0711 1854.1068 1830.2991 119.0239 -212961.6870 18171.9830 0.0000 0.0000 34693.5496 -155639.6533 300.3447 -190333.2029 -155545.3811 299.8777 55.6678 88.7120 561799.0173 1.2500 1.3100 PRESSURE: 6200000 79.4605 -152.574 143.866 -152.574 -201.11 25.8871 143.867 25.8886 -53.4187 GPRESSURE: 6200000 62.593 -147.551 212.361 -146.861 -109.673 114.948 203.563 23.5434 -34.6239 PRESSAVG: 6200000 25.9666 -6.37895 28.8405 -6.37895 9.80365 19.0507 28.8405 19.0507 -23.5303 GPRESSAVG: 6200000 25.9197 -6.15251 29.1477 -6.43511 9.90901 19.1193 28.7539 18.4548 -23.4667 TIMING: 6200000 CPU: 16248.5, 0.00257821/step Wall: 16248.5, 0.00257821/step, 2.72144 hours remaining, 209.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6200000 640.6652 1890.1061 1820.5916 106.0134 -212786.5719 18196.3724 0.0000 0.0000 34661.6512 -155471.1721 300.0686 -190132.8232 -155373.1859 299.5540 -58.3559 -27.2346 562937.0087 4.0800 4.1207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6200000 WRITING COORDINATES TO RESTART FILE AT STEP 6200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16252.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16252.7 LDB: =============== DONE WITH MIGRATION ================ 16252.7 LDB: ============= START OF LOAD BALANCING ============== 16252.9 LDB: Largest compute 5796 load 0.025435 is 21.2% of average load 0.119818 LDB: Average compute 0.001340 is 1.1% of average load 0.119818 LDB: TIME 16252.9 LOAD: AVG 0.119818 MAX 0.17073 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.16 MB LDB: TIME 16252.9 LOAD: AVG 0.119818 MAX 0.17073 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: TIME 16252.9 LOAD: AVG 0.119818 MAX 0.17073 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16252.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16252.9 PRESSURE: 6201000 12.6392 -23.199 77.4516 -23.2011 -18.6206 150.939 77.4519 150.939 50.8522 GPRESSURE: 6201000 104.772 -19.3369 89.3279 3.77789 13.966 59.8105 54.3785 192.642 30.1339 PRESSAVG: 6201000 16.3602 24.7646 17.9031 24.7646 4.6428 -7.97405 17.9031 -7.97408 -19.2321 GPRESSAVG: 6201000 16.5751 24.4615 17.6889 24.7257 5.02942 -8.05746 18.1783 -8.20093 -19.5146 TIMING: 6201000 CPU: 16251.2, 0.00270055/step Wall: 16251.2, 0.00270055/step, 2.84983 hours remaining, 209.101562 MB of memory in use. ENERGY: 6201000 621.2505 1835.8153 1832.0854 112.0868 -212451.8902 18066.6436 0.0000 0.0000 34871.4837 -155112.5249 301.8851 -189984.0086 -155021.0893 300.6112 14.9569 49.6238 562710.7577 0.5903 0.6967 PRESSURE: 6202000 -124.424 79.0835 1.02301 79.0834 110.27 -43.6777 1.02186 -43.6788 -109.784 GPRESSURE: 6202000 -36.1794 140.91 76.2453 79.267 60.4377 51.8316 -103.65 -82.9421 -55.4316 PRESSAVG: 6202000 24.4013 -0.74108 17.6241 -0.741125 -8.42608 7.72617 17.6241 7.72617 -23.9749 GPRESSAVG: 6202000 24.8338 -0.205121 17.831 -1.00724 -8.85966 7.74381 17.1962 8.2465 -23.9083 TIMING: 6202000 CPU: 16253.8, 0.0025723/step Wall: 16253.8, 0.0025723/step, 2.71378 hours remaining, 209.101562 MB of memory in use. ENERGY: 6202000 609.7303 1867.7164 1835.5859 105.0444 -212336.9655 17906.3768 0.0000 0.0000 34723.8914 -155288.6201 300.6074 -190012.5115 -155198.3460 300.8831 -41.3127 -10.3911 562001.5358 -2.6666 -2.6447 PRESSURE: 6203000 105.036 90.0929 98.1224 90.0926 13.9314 90.8773 98.1237 90.8767 -126.548 GPRESSURE: 6203000 155.735 30.0343 -2.37398 129.904 75.6226 59.1404 68.4157 59.7193 -147.079 PRESSAVG: 6203000 20.1198 16.2706 -7.48344 16.2706 -33.8719 12.3777 -7.48343 12.3777 12.1636 GPRESSAVG: 6203000 20.0778 15.8504 -7.28482 16.6214 -33.6728 12.315 -7.75258 12.2597 12.1142 TIMING: 6203000 CPU: 16256.4, 0.0025742/step Wall: 16256.4, 0.0025742/step, 2.71507 hours remaining, 209.101562 MB of memory in use. ENERGY: 6203000 625.4225 1925.1611 1842.5235 106.7741 -212883.0895 18226.4105 0.0000 0.0000 34647.8914 -155508.9064 299.9495 -190156.7978 -155413.7283 300.1039 -2.5271 28.0930 562015.7799 -0.5295 -0.4936 PRESSURE: 6204000 10.5416 -77.0756 1.51818 -77.0761 88.5774 106.201 1.51823 106.202 -553.708 GPRESSURE: 6204000 80.6901 -9.57003 -14.4714 -79.2178 116.064 0.733371 5.99882 81.2202 -552.44 PRESSAVG: 6204000 2.07599 1.4006 16.857 1.40059 12.0705 19.763 16.857 19.7629 -19.2633 GPRESSAVG: 6204000 1.96188 1.33398 17.0594 1.15731 12.0338 19.6137 16.8128 19.952 -19.3424 TIMING: 6204000 CPU: 16259, 0.00258102/step Wall: 16259, 0.00258102/step, 2.72155 hours remaining, 209.101562 MB of memory in use. ENERGY: 6204000 654.0099 1888.0860 1831.5256 117.9759 -212708.2098 17867.0640 0.0000 0.0000 34726.5930 -155622.9553 300.6308 -190349.5483 -155522.7884 299.5316 -151.5296 -118.5622 562852.4048 -1.7056 -1.7822 LDB: ============= START OF LOAD BALANCING ============== 16263 LDB: ============== END OF LOAD BALANCING =============== 16263 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16263 LDB: ============= START OF LOAD BALANCING ============== 16263.2 LDB: Largest compute 5796 load 0.026781 is 22.3% of average load 0.119864 LDB: Average compute 0.001340 is 1.1% of average load 0.119864 LDB: TIME 16263.2 LOAD: AVG 0.119864 MAX 0.169522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16263.2 LOAD: AVG 0.119864 MAX 0.169522 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 16263.2 LOAD: AVG 0.119864 MAX 0.169522 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16263.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16263.3 PRESSURE: 6205000 13.215 -58.8221 -97.7566 -58.8222 191.401 -124.906 -97.756 -124.906 187.549 GPRESSURE: 6205000 139.904 -76.6243 -125.618 -24.9293 134.513 -138.349 6.3173 -136.932 231.497 PRESSAVG: 6205000 10.4492 11.6053 -18.0878 11.6053 31.4912 14.2349 -18.0878 14.2349 -38.633 GPRESSAVG: 6205000 10.189 11.8204 -18.0828 11.5271 31.3733 13.8421 -17.8337 14.5036 -38.2971 TIMING: 6205000 CPU: 16261.6, 0.00259143/step Wall: 16261.6, 0.00259143/step, 2.7318 hours remaining, 209.101562 MB of memory in use. ENERGY: 6205000 651.6195 1903.3190 1821.0989 116.0446 -213084.4964 18138.6043 0.0000 0.0000 34770.1207 -155683.6895 301.0076 -190453.8102 -155590.8432 299.6372 130.7215 168.6381 561864.6432 1.1025 1.0884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6205000 WRITING COORDINATES TO RESTART FILE AT STEP 6205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6206000 -73.8288 -271.555 -79.576 -271.554 -21.0476 70.4227 -79.5768 70.4239 -95.301 GPRESSURE: 6206000 -137.499 -179.319 -75.0321 -271.251 13.1652 79.753 -92.0002 54.2369 25.6786 PRESSAVG: 6206000 -16.7219 -36.0962 -11.1939 -36.0962 18.7863 -21.8317 -11.1939 -21.8318 4.26111 GPRESSAVG: 6206000 -16.4437 -35.9236 -11.1501 -36.1958 18.7904 -21.7142 -11.4822 -22.3443 3.87667 TIMING: 6206000 CPU: 16264.2, 0.0026192/step Wall: 16264.2, 0.0026192/step, 2.76035 hours remaining, 209.101562 MB of memory in use. ENERGY: 6206000 654.7558 1905.7091 1829.3814 98.0987 -212907.6822 18123.7673 0.0000 0.0000 34543.3694 -155752.6005 299.0446 -190295.9699 -155654.9158 299.3791 -63.3925 -32.8849 562558.4935 2.1085 2.0745 PRESSURE: 6207000 59.0538 90.6203 -95.5189 90.6208 519.743 14.8952 -95.5176 14.8961 21.5982 GPRESSURE: 6207000 146.023 88.3735 -8.63377 176.014 511.283 16.5211 -111.243 9.85541 48.3127 PRESSAVG: 6207000 -21.9813 9.11058 -3.41764 9.11058 -37.9361 5.81467 -3.41763 5.81468 24.9378 GPRESSAVG: 6207000 -22.2527 8.50945 -3.43286 9.33579 -37.7705 6.59156 -2.88465 5.21025 24.8646 TIMING: 6207000 CPU: 16266.7, 0.00257474/step Wall: 16266.7, 0.00257474/step, 2.71277 hours remaining, 209.101562 MB of memory in use. ENERGY: 6207000 614.6165 1892.0526 1817.2022 94.5670 -212966.9365 18466.2859 0.0000 0.0000 34559.4554 -155522.7569 299.1839 -190082.2123 -155427.3232 299.2696 200.1318 235.2063 562592.9524 -11.6599 -11.7195 PRESSURE: 6208000 -179.458 -117.738 43.7435 -117.738 10.6419 -34.9338 43.744 -34.9335 -346.586 GPRESSURE: 6208000 -134.173 -193.701 6.02355 -132.178 29.3929 17.5511 49.9977 -54.2231 -308.259 PRESSAVG: 6208000 17.2605 19.7517 -0.449261 19.7516 1.68128 8.73654 -0.449269 8.73657 -27.6514 GPRESSAVG: 6208000 17.5235 19.6506 -0.566079 19.7839 1.56793 7.93951 -0.317273 9.31721 -27.7948 TIMING: 6208000 CPU: 16269.3, 0.00257876/step Wall: 16269.3, 0.00257876/step, 2.7163 hours remaining, 209.101562 MB of memory in use. ENERGY: 6208000 639.8613 1933.7149 1818.3450 99.0272 -212756.3579 17964.2695 0.0000 0.0000 34361.6348 -155939.5053 297.4713 -190301.1401 -155845.0016 298.9705 -171.8007 -137.6797 564001.5014 -2.9032 -2.9011 LDB: ============= START OF LOAD BALANCING ============== 16273.4 LDB: ============== END OF LOAD BALANCING =============== 16273.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16273.4 LDB: ============= START OF LOAD BALANCING ============== 16273.6 LDB: Largest compute 5796 load 0.026959 is 22.5% of average load 0.119838 LDB: Average compute 0.001341 is 1.1% of average load 0.119838 LDB: TIME 16273.6 LOAD: AVG 0.119838 MAX 0.173686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 16273.6 LOAD: AVG 0.119838 MAX 0.173686 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 16273.6 LOAD: AVG 0.119838 MAX 0.173686 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 16273.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16273.6 PRESSURE: 6209000 -109.697 -25.5606 -101.173 -25.561 -196.867 -2.97669 -101.173 -2.97784 -86.0901 GPRESSURE: 6209000 -77.2012 -77.3601 -168.896 -7.92898 -162.407 -63.5265 62.6046 12.0831 -54.1028 PRESSAVG: 6209000 7.52402 -19.8681 -50.8557 -19.8681 -19.1048 -13.4434 -50.8557 -13.4434 23.1134 GPRESSAVG: 6209000 7.14033 -19.6257 -50.7405 -20.337 -19.0158 -12.7008 -51.0733 -13.7302 23.3742 TIMING: 6209000 CPU: 16271.9, 0.00259607/step Wall: 16271.9, 0.00259607/step, 2.73381 hours remaining, 208.007812 MB of memory in use. ENERGY: 6209000 641.7767 1903.3945 1828.4431 111.3029 -212706.4850 17904.0821 0.0000 0.0000 34524.9149 -155792.5706 298.8848 -190317.4855 -155699.0541 299.5771 -130.8849 -97.9037 563569.5736 3.8442 3.8329 PRESSURE: 6210000 15.4166 98.8424 234.074 98.8421 44.7371 -103.634 234.075 -103.633 284.779 GPRESSURE: 6210000 55.8147 67.7486 155.744 108.426 133.436 -114.421 217.972 -33.5365 267.757 PRESSAVG: 6210000 -11.5892 -0.69924 -15.8366 -0.699247 39.6199 -5.83474 -15.8366 -5.83476 -18.1206 GPRESSAVG: 6210000 -11.217 -0.727133 -16.2965 -0.198298 39.4206 -6.00295 -15.6653 -5.39861 -18.4626 TIMING: 6210000 CPU: 16274.5, 0.00258082/step Wall: 16274.5, 0.00258082/step, 2.71703 hours remaining, 208.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6210000 636.1023 1864.8979 1841.7129 103.3415 -212823.5864 18384.4470 0.0000 0.0000 34454.4229 -155538.6619 298.2746 -189993.0848 -155443.7257 299.3160 114.9775 152.3361 561173.4965 3.3033 3.2470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6210000 WRITING COORDINATES TO RESTART FILE AT STEP 6210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6211000 -85.9916 81.262 -53.5844 81.2621 -196.259 96.983 -53.584 96.9837 -95.3222 GPRESSURE: 6211000 -77.9402 84.8612 -71.6832 93.0089 -110.392 148.073 10.4159 76.5034 -101.858 PRESSAVG: 6211000 -4.44944 -15.7204 19.9535 -15.7204 41.7247 47.1712 19.9535 47.1712 -23.9347 GPRESSAVG: 6211000 -4.72169 -16.0518 20.4037 -15.9151 41.9847 46.8028 19.6838 47.468 -23.9713 TIMING: 6211000 CPU: 16277.1, 0.00259872/step Wall: 16277.1, 0.00259872/step, 2.73515 hours remaining, 208.007812 MB of memory in use. ENERGY: 6211000 634.3880 1921.1837 1825.0603 114.1229 -212863.1008 17982.2888 0.0000 0.0000 34470.9897 -155915.0673 298.4180 -190386.0570 -155820.2728 298.7822 -125.8576 -96.7301 561838.5315 4.4469 4.4306 PRESSURE: 6212000 212.167 -28.6896 75.1543 -28.6901 -37.8996 -22.8248 75.1539 -22.8252 157.509 GPRESSURE: 6212000 194.979 -34.6319 85.3444 -5.98762 50.9166 -10.5901 8.35355 -66.6526 189.84 PRESSAVG: 6212000 11.6563 4.17755 11.9368 4.1775 -13.2427 0.109438 11.9368 0.109447 9.60676 GPRESSAVG: 6212000 11.7909 4.31814 11.9153 3.8447 -13.3332 0.43546 11.923 -0.342865 9.56237 TIMING: 6212000 CPU: 16279.7, 0.00258447/step Wall: 16279.7, 0.00258447/step, 2.71944 hours remaining, 208.007812 MB of memory in use. ENERGY: 6212000 630.0684 1833.3586 1848.4344 96.2222 -213090.5397 18361.9339 0.0000 0.0000 34346.5237 -155973.9984 297.3405 -190320.5221 -155879.5908 298.4273 110.5922 145.2452 560521.9996 2.6735 2.6733 LDB: ============= START OF LOAD BALANCING ============== 16283.7 LDB: ============== END OF LOAD BALANCING =============== 16283.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16283.7 LDB: ============= START OF LOAD BALANCING ============== 16284 LDB: Largest compute 5796 load 0.026325 is 22.0% of average load 0.119808 LDB: Average compute 0.001342 is 1.1% of average load 0.119808 LDB: TIME 16284 LOAD: AVG 0.119808 MAX 0.171038 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.031 MB LDB: TIME 16284 LOAD: AVG 0.119808 MAX 0.171038 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.23 MB LDB: TIME 16284 LOAD: AVG 0.119808 MAX 0.171038 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16284 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16284 PRESSURE: 6213000 -55.492 -50.0087 -2.27002 -50.0085 113.972 13.7228 -2.27098 13.7211 64.6508 GPRESSURE: 6213000 -42.0033 -95.0515 -7.29865 -16.6312 158.826 48.2508 2.11216 27.8815 111.158 PRESSAVG: 6213000 23.7585 -5.1235 -15.0625 -5.1235 35.0943 24.8139 -15.0625 24.8139 -70.1182 GPRESSAVG: 6213000 23.8622 -5.06938 -14.995 -4.72154 35.1101 24.6924 -14.6355 24.8895 -70.1872 TIMING: 6213000 CPU: 16282.3, 0.00259793/step Wall: 16282.3, 0.00259793/step, 2.73288 hours remaining, 208.589844 MB of memory in use. ENERGY: 6213000 668.9710 1832.7911 1832.2500 101.1022 -213161.6717 18324.2244 0.0000 0.0000 34254.5846 -156147.7483 296.5446 -190402.3329 -156054.3479 298.1522 41.0437 75.9936 561974.5173 -3.7551 -3.7383 PRESSURE: 6214000 -173.644 181.731 0.139097 181.731 126.303 60.6905 0.139461 60.6899 -44.2873 GPRESSURE: 6214000 -156.651 139.998 -37.8624 247.331 129.217 14.0122 26.4357 47.3539 30.3101 PRESSAVG: 6214000 4.00699 16.0641 -10.6898 16.0641 6.76666 -6.10523 -10.6898 -6.10519 -4.38566 GPRESSAVG: 6214000 3.80683 16.3413 -10.9785 15.6552 6.93768 -6.11698 -10.7146 -6.16219 -4.5851 TIMING: 6214000 CPU: 16284.9, 0.00258858/step Wall: 16284.9, 0.00258858/step, 2.72232 hours remaining, 208.589844 MB of memory in use. ENERGY: 6214000 654.9657 1852.4558 1805.9416 127.6473 -213167.3784 18283.2999 0.0000 0.0000 34491.5272 -155951.5410 298.5958 -190443.0682 -155853.3200 298.2726 -30.5425 0.9586 563418.7795 2.1293 2.0531 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6215000 WRITING COORDINATES TO RESTART FILE AT STEP 6215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6215000 264.752 1.87215 135.702 1.87347 -218.639 2.74379 135.702 2.74483 130.793 GPRESSURE: 6215000 279.922 10.6692 76.0019 -16.8696 -167.996 -26.6219 257.015 -31.8162 176.7 PRESSAVG: 6215000 25.3282 -18.5605 -9.29151 -18.5604 -6.23333 -6.83675 -9.29155 -6.83677 -11.8609 GPRESSAVG: 6215000 25.1594 -18.8869 -8.80708 -18.4166 -6.08548 -7.19482 -9.37941 -6.6458 -11.7882 TIMING: 6215000 CPU: 16287.5, 0.00262851/step Wall: 16287.5, 0.00262851/step, 2.76359 hours remaining, 208.714844 MB of memory in use. ENERGY: 6215000 635.2306 1793.6066 1857.4531 107.9721 -213411.8442 18287.1458 0.0000 0.0000 34530.5501 -156199.8858 298.9336 -190730.4359 -156104.8579 297.7958 58.9686 96.2087 560051.3214 2.4113 2.4286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6215000 PRESSURE: 6216000 -2.51744 -46.2753 -118.364 -46.2749 25.7662 41.9549 -118.363 41.9564 292.079 GPRESSURE: 6216000 64.1844 -67.7845 -152.34 -13.7634 72.9444 75.6992 -133.275 46.5862 283.774 PRESSAVG: 6216000 -16.3336 -14.6759 -13.5979 -14.6759 2.96223 11.4302 -13.598 11.4302 6.6285 GPRESSAVG: 6216000 -15.9895 -14.6787 -13.4598 -14.6304 2.68979 11.85 -13.9747 11.229 6.45112 TIMING: 6216000 CPU: 16290.1, 0.00257111/step Wall: 16290.1, 0.00257111/step, 2.70253 hours remaining, 208.714844 MB of memory in use. ENERGY: 6216000 623.0177 1857.6819 1838.9146 107.1429 -213418.9301 18377.5799 0.0000 0.0000 34460.4719 -156154.1213 298.3270 -190614.5931 -156050.8797 297.4825 105.1092 140.3010 560168.9125 -2.2476 -2.2829 LDB: ============= START OF LOAD BALANCING ============== 16294.1 LDB: ============== END OF LOAD BALANCING =============== 16294.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16294.1 LDB: ============= START OF LOAD BALANCING ============== 16294.4 LDB: Largest compute 5796 load 0.026688 is 22.3% of average load 0.119844 LDB: Average compute 0.001342 is 1.1% of average load 0.119844 LDB: TIME 16294.4 LOAD: AVG 0.119844 MAX 0.169248 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.25 MB LDB: TIME 16294.4 LOAD: AVG 0.119844 MAX 0.169248 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: TIME 16294.4 LOAD: AVG 0.119844 MAX 0.169248 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: ============== END OF LOAD BALANCING =============== 16294.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16294.4 PRESSURE: 6217000 -163.656 219.078 220.025 219.079 -45.0179 7.90838 220.025 7.90879 -121.084 GPRESSURE: 6217000 -106.31 234.779 249.395 173.071 -47.5363 -39.9421 239.725 -3.0119 -82.3963 PRESSAVG: 6217000 -11.2378 -9.75872 57.5931 -9.75864 10.5606 -8.50187 57.5931 -8.50184 9.60105 GPRESSAVG: 6217000 -11.1447 -9.87754 57.2029 -9.71283 10.5524 -8.70706 58.0913 -8.4387 9.67533 TIMING: 6217000 CPU: 16292.7, 0.0025904/step Wall: 16292.7, 0.0025904/step, 2.72207 hours remaining, 209.304688 MB of memory in use. ENERGY: 6217000 618.8834 1888.3717 1790.1500 103.7350 -213069.3563 18059.3604 0.0000 0.0000 34476.4416 -156132.4142 298.4652 -190608.8558 -156045.6350 298.0725 -109.9195 -78.7476 561814.0731 2.9746 3.0277 PRESSURE: 6218000 63.3723 -122.599 -49.1143 -122.599 -76.6856 -74.9946 -49.113 -74.9947 -110.775 GPRESSURE: 6218000 64.2788 -138.021 5.99515 -101.157 11.1506 -87.1391 -107.239 31.3004 -108.659 PRESSAVG: 6218000 -16.2862 9.85677 -2.01454 9.85676 -1.58987 16.8979 -2.01455 16.898 -3.17928 GPRESSAVG: 6218000 -16.0856 10.086 -1.54876 9.6731 -1.57306 17.4535 -2.12514 16.5839 -3.18843 TIMING: 6218000 CPU: 16295.2, 0.00258197/step Wall: 16295.2, 0.00258197/step, 2.7125 hours remaining, 209.304688 MB of memory in use. ENERGY: 6218000 655.6286 1824.2610 1839.6717 111.7592 -213140.4608 18285.8399 0.0000 0.0000 34198.8556 -156224.4447 296.0621 -190423.3003 -156128.6802 298.2344 -41.3629 -11.0764 562975.1852 -7.0185 -6.9490 PRESSURE: 6219000 -86.5584 62.8713 37.4577 62.8698 -269.523 118.238 37.4584 118.237 -228.157 GPRESSURE: 6219000 -111.579 56.095 -53.7051 74.6657 -218.983 157.511 63.9555 67.2405 -148.067 PRESSAVG: 6219000 -24.0229 11.226 5.48358 11.226 24.4409 -21.5447 5.48359 -21.5447 13.7899 GPRESSAVG: 6219000 -24.0061 10.6556 5.07772 11.0957 24.7665 -21.5567 5.29606 -21.2794 13.5743 TIMING: 6219000 CPU: 16297.8, 0.00257721/step Wall: 16297.8, 0.00257721/step, 2.70679 hours remaining, 209.304688 MB of memory in use. ENERGY: 6219000 680.7263 1913.7937 1853.2614 114.6989 -213016.0753 18023.7191 0.0000 0.0000 34299.4240 -156130.4519 296.9327 -190429.8760 -156029.8077 298.2391 -194.7461 -159.5430 563014.8136 4.7359 4.7782 PRESSURE: 6220000 -4.62707 -47.9666 7.03274 -47.9676 20.9653 31.8086 7.03271 31.8092 70.1867 GPRESSURE: 6220000 -20.308 2.06551 57.6982 -5.79522 92.3 -68.2188 104.056 88.6488 93.5379 PRESSAVG: 6220000 4.62859 13.8845 19.6143 13.8846 12.1516 8.70057 19.6143 8.70059 4.14782 GPRESSAVG: 6220000 4.7042 14.1869 19.8243 13.5534 12.0973 8.38756 19.4975 8.39618 4.31078 TIMING: 6220000 CPU: 16300.4, 0.00257767/step Wall: 16300.4, 0.00257767/step, 2.70655 hours remaining, 209.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6220000 638.7407 1836.6885 1812.7446 110.1321 -213059.4171 18282.0069 0.0000 0.0000 34000.6166 -156378.4877 294.3460 -190379.1043 -156280.2920 298.0042 28.8416 55.1766 563647.5277 6.9760 7.0374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6220000 WRITING COORDINATES TO RESTART FILE AT STEP 6220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16304.5 LDB: ============== END OF LOAD BALANCING =============== 16304.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16304.5 LDB: ============= START OF LOAD BALANCING ============== 16304.7 LDB: Largest compute 5796 load 0.025889 is 21.6% of average load 0.119830 LDB: Average compute 0.001344 is 1.1% of average load 0.119830 LDB: TIME 16304.7 LOAD: AVG 0.11983 MAX 0.168927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.895 MB LDB: TIME 16304.7 LOAD: AVG 0.11983 MAX 0.168927 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: TIME 16304.7 LOAD: AVG 0.11983 MAX 0.168927 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16304.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16304.8 PRESSURE: 6221000 -5.38173 90.7977 81.1553 90.7978 -269.413 49.9452 81.1558 49.9459 -68.7128 GPRESSURE: 6221000 -34.3557 26.824 58.1368 151.944 -196.766 41.6119 78.0325 26.3902 -6.72624 PRESSAVG: 6221000 -2.29564 -24.9978 7.3874 -24.9978 30.3091 5.70805 7.38743 5.70802 -16.4769 GPRESSAVG: 6221000 -2.63983 -25.4469 7.11808 -24.9731 30.6503 5.67077 7.44364 5.96767 -16.561 TIMING: 6221000 CPU: 16303, 0.00264691/step Wall: 16303, 0.00264691/step, 2.77852 hours remaining, 208.898438 MB of memory in use. ENERGY: 6221000 635.0505 1862.0090 1821.0025 103.7120 -212634.1068 17891.8020 0.0000 0.0000 34505.8381 -155814.6926 298.7197 -190320.5307 -155719.0915 297.6904 -114.5026 -79.2826 563490.4778 3.8455 3.8165 PRESSURE: 6222000 -58.0877 13.8588 98.449 13.8576 -73.2031 4.43663 98.4484 4.4359 53.2253 GPRESSURE: 6222000 -69.0492 -29.5947 158.096 -73.9633 -45.818 31.8879 107.212 -114.147 137.167 PRESSAVG: 6222000 3.89544 -15.5969 21.6085 -15.5969 -20.4768 -1.94743 21.6085 -1.94741 -10.755 GPRESSAVG: 6222000 3.98059 -15.2789 22.147 -15.9376 -20.5313 -1.85095 21.6015 -1.89168 -10.9691 TIMING: 6222000 CPU: 16305.6, 0.00257331/step Wall: 16305.6, 0.00257331/step, 2.70055 hours remaining, 208.898438 MB of memory in use. ENERGY: 6222000 632.5580 1893.5792 1816.8497 120.9872 -213290.1464 18387.1847 0.0000 0.0000 34523.3872 -155915.6004 298.8716 -190438.9876 -155823.6129 299.2440 -26.0218 7.4332 564552.0518 -9.1121 -9.1732 PRESSURE: 6223000 102.629 -76.4324 -76.6312 -76.4325 -19.0309 160.927 -76.6298 160.927 124.634 GPRESSURE: 6223000 139.278 -110.966 -45.1692 -71.8592 51.931 199.478 -122.901 182.133 119.027 PRESSAVG: 6223000 -10.783 -21.1158 12.2577 -21.1159 -19.0184 -5.07249 12.2578 -5.07247 24.0573 GPRESSAVG: 6223000 -10.4674 -21.077 12.0521 -20.4404 -19.2876 -4.80513 12.0884 -5.37345 24.2135 TIMING: 6223000 CPU: 16308.2, 0.0025775/step Wall: 16308.2, 0.0025775/step, 2.70423 hours remaining, 208.898438 MB of memory in use. ENERGY: 6223000 650.7338 1851.3510 1840.7574 104.6126 -213117.6877 18277.0809 0.0000 0.0000 34179.4373 -156213.7147 295.8940 -190393.1520 -156123.5807 298.2259 69.4105 103.4119 560704.1685 -1.9147 -1.8472 PRESSURE: 6224000 -8.96352 -49.158 -23.1802 -49.1582 -0.749735 -176.316 -23.1819 -176.317 -118.513 GPRESSURE: 6224000 25.5803 -133.744 -48.9672 15.058 41.2432 -134.098 -44.3769 -198.625 -101.626 PRESSAVG: 6224000 6.55952 -9.6273 4.45041 -9.62734 11.0769 17.5456 4.45039 17.5455 -26.5285 GPRESSAVG: 6224000 6.31772 -10.0323 4.03689 -9.6224 11.3041 17.1117 4.99789 17.9171 -26.3876 TIMING: 6224000 CPU: 16310.8, 0.00257479/step Wall: 16310.8, 0.00257479/step, 2.70067 hours remaining, 208.898438 MB of memory in use. ENERGY: 6224000 641.5846 1854.3985 1832.5686 112.1125 -212995.1641 18184.2525 0.0000 0.0000 34527.3565 -155842.8909 298.9060 -190370.2474 -155748.4594 298.0605 -42.7419 -11.6009 562237.2101 -2.9640 -2.9219 LDB: ============= START OF LOAD BALANCING ============== 16314.8 LDB: ============== END OF LOAD BALANCING =============== 16314.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16314.8 LDB: ============= START OF LOAD BALANCING ============== 16315.1 LDB: Largest compute 5796 load 0.026184 is 21.9% of average load 0.119821 LDB: Average compute 0.001351 is 1.1% of average load 0.119821 LDB: TIME 16315.1 LOAD: AVG 0.119821 MAX 0.168817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 16315.1 LOAD: AVG 0.119821 MAX 0.168817 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: TIME 16315.1 LOAD: AVG 0.119821 MAX 0.168817 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16315.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16315.1 PRESSURE: 6225000 153.991 17.4114 72.516 17.4101 -94.3656 8.3424 72.5158 8.34246 -24.2099 GPRESSURE: 6225000 246.532 102.823 75.7035 -4.29109 -58.7899 -8.05996 51.241 50.162 -66.7285 PRESSAVG: 6225000 -15.3248 24.7948 2.42808 24.7948 1.59143 -21.8409 2.42809 -21.8409 1.87299 GPRESSAVG: 6225000 -15.201 25.2562 2.38524 24.7988 1.5072 -21.5863 2.07666 -21.7933 1.81236 TIMING: 6225000 CPU: 16313.4, 0.0025966/step Wall: 16313.4, 0.0025966/step, 2.72283 hours remaining, 207.875000 MB of memory in use. ENERGY: 6225000 659.9274 1878.1556 1823.3850 105.4476 -212989.2741 18287.1331 0.0000 0.0000 34475.4624 -155759.7629 298.4567 -190235.2254 -155659.8466 298.5882 11.8050 40.3380 564161.7243 -3.9535 -3.9605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6225000 WRITING COORDINATES TO RESTART FILE AT STEP 6225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6226000 -19.3857 47.9777 100.595 47.9778 -157.409 61.1391 100.595 61.1383 94.8604 GPRESSURE: 6226000 -8.36672 -74.5037 24.0434 88.5807 -103.08 91.8191 105.059 -9.85733 112.588 PRESSAVG: 6226000 -16.1406 2.89167 26.9748 2.89164 6.95931 -10.9533 26.9748 -10.9533 27.4557 GPRESSAVG: 6226000 -15.952 2.59557 27.2837 3.43413 6.80048 -11.0323 26.8482 -11.1439 27.469 TIMING: 6226000 CPU: 16316, 0.00260454/step Wall: 16316, 0.00260454/step, 2.73042 hours remaining, 207.875000 MB of memory in use. ENERGY: 6226000 638.0096 1824.0528 1839.5465 116.2819 -212703.3659 18095.2079 0.0000 0.0000 34701.8577 -155488.4096 300.4166 -190190.2673 -155391.5310 298.7202 -27.3115 0.3805 562608.3602 6.0915 6.1059 PRESSURE: 6227000 16.3236 -18.1946 111.525 -18.1949 65.4845 -116.578 111.524 -116.579 48.3582 GPRESSURE: 6227000 15.2599 -7.10148 148.935 27.5365 135.311 -153.857 51.5255 20.1669 75.0437 PRESSAVG: 6227000 23.0482 20.1563 21.7048 20.1563 -16.8142 6.90791 21.7048 6.90796 -7.75081 GPRESSAVG: 6227000 23.0809 20.9971 22.0548 19.5495 -16.8116 6.23649 21.5542 7.04882 -7.80713 TIMING: 6227000 CPU: 16318.6, 0.00258232/step Wall: 16318.6, 0.00258232/step, 2.70641 hours remaining, 207.875000 MB of memory in use. ENERGY: 6227000 618.7393 1981.7838 1816.5369 109.5360 -212604.4070 18094.2907 0.0000 0.0000 34502.2154 -155481.3049 298.6883 -189983.5203 -155389.3074 299.9910 43.3888 75.2047 562798.3266 -0.5056 -0.5126 PRESSURE: 6228000 299.116 -95.2059 -16.8538 -95.2067 -47.2547 185.078 -16.8541 185.079 83.936 GPRESSURE: 6228000 310.774 -110.971 -0.506389 -64.833 8.73114 183.137 -81.0358 191.526 106.746 PRESSAVG: 6228000 25.5364 3.96338 -17.6692 3.96339 -10.0572 17.3809 -17.6692 17.3809 -11.6992 GPRESSAVG: 6228000 25.2502 3.58056 -17.765 3.9116 -9.71266 17.7594 -17.5194 16.9589 -11.7911 TIMING: 6228000 CPU: 16321.1, 0.00258388/step Wall: 16321.1, 0.00258388/step, 2.70733 hours remaining, 207.875000 MB of memory in use. ENERGY: 6228000 644.9983 1894.2889 1836.4298 104.8768 -213236.5159 18451.5720 0.0000 0.0000 34396.3237 -155908.0264 297.7716 -190304.3501 -155808.0077 299.0789 111.9324 142.0836 562108.4863 1.2600 1.2488 LDB: ============= START OF LOAD BALANCING ============== 16325.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16325.2 LDB: =============== DONE WITH MIGRATION ================ 16325.2 LDB: ============= START OF LOAD BALANCING ============== 16325.4 LDB: Largest compute 5796 load 0.026979 is 22.5% of average load 0.119809 LDB: Average compute 0.001355 is 1.1% of average load 0.119809 LDB: TIME 16325.4 LOAD: AVG 0.119809 MAX 0.169145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.41 MB LDB: TIME 16325.4 LOAD: AVG 0.119809 MAX 0.169145 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: TIME 16325.4 LOAD: AVG 0.119809 MAX 0.169145 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: ============== END OF LOAD BALANCING =============== 16325.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16325.4 PRESSURE: 6229000 113.487 75.7277 72.3899 75.7268 -2.65156 75.0152 72.3904 75.0144 -57.5288 GPRESSURE: 6229000 123.737 -67.3479 71.0186 161.352 103.008 57.0208 32.1795 62.8298 -58.0207 PRESSAVG: 6229000 35.6557 11.2305 2.0135 11.2305 -22.4912 17.1751 2.01349 17.1751 -32.4402 GPRESSAVG: 6229000 35.661 11.1148 2.26468 11.3121 -22.4445 17.3599 1.77012 17.4833 -32.4342 TIMING: 6229000 CPU: 16323.7, 0.0025899/step Wall: 16323.7, 0.0025899/step, 2.71292 hours remaining, 211.210938 MB of memory in use. ENERGY: 6229000 653.7368 1900.0582 1811.5893 99.4468 -213062.9274 18223.9851 0.0000 0.0000 34422.9124 -155951.1987 298.0018 -190374.1112 -155852.2600 299.0152 17.7688 56.2413 560630.7890 -6.4252 -6.4059 PRESSURE: 6230000 75.1231 27.509 0.381264 27.5089 154.698 -111.302 0.381246 -111.302 108.105 GPRESSURE: 6230000 118.114 150.775 5.97568 5.75511 209.839 -157.786 0.572764 -102.413 113.961 PRESSAVG: 6230000 23.6132 -17.6521 8.71192 -17.6521 -1.21687 18.3188 8.71194 18.3189 -28.1739 GPRESSAVG: 6230000 23.3965 -17.6686 8.53153 -17.5643 -1.04997 18.0521 9.46519 18.1791 -28.3513 TIMING: 6230000 CPU: 16326.3, 0.00257135/step Wall: 16326.3, 0.00257135/step, 2.69277 hours remaining, 211.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6230000 640.4757 1894.8185 1799.5929 103.1140 -213226.5711 18679.0712 0.0000 0.0000 34458.2724 -155651.2264 298.3079 -190109.4988 -155562.4164 299.1548 112.6420 147.3048 563495.5961 -1.9259 -2.0016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6230000 WRITING COORDINATES TO RESTART FILE AT STEP 6230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6231000 -125.225 -198.699 -92.8041 -198.699 -42.1298 -66.4878 -92.8024 -66.4886 77.7684 GPRESSURE: 6231000 -94.5243 -224.74 -122.023 -175.963 -22.9461 -103.07 -75.7893 -30.2919 118.246 PRESSAVG: 6231000 28.3998 2.01297 -24.9807 2.01296 8.83783 -12.1543 -24.9807 -12.1543 -44.3976 GPRESSAVG: 6231000 28.3953 2.11038 -25.3853 1.7504 8.50107 -11.96 -24.9912 -12.5478 -44.2171 TIMING: 6231000 CPU: 16329, 0.00265512/step Wall: 16329, 0.00265512/step, 2.77976 hours remaining, 211.414062 MB of memory in use. ENERGY: 6231000 649.7688 1883.6002 1787.6846 109.3500 -212280.4279 17914.4203 0.0000 0.0000 34774.9248 -155160.6791 301.0492 -189935.6039 -155060.5040 300.3138 -29.8621 0.2585 561682.3399 -2.3866 -2.4402 PRESSURE: 6232000 -17.6827 -14.4087 52.7157 -14.4078 -185.271 -66.3616 52.715 -66.3614 -79.0088 GPRESSURE: 6232000 34.6731 83.2777 68.5418 6.69542 -170.816 -58.9202 133.467 -83.3272 -36.8778 PRESSAVG: 6232000 -26.8154 -25.7918 -28.7983 -25.7918 -1.52435 3.45456 -28.7983 3.45455 35.2279 GPRESSAVG: 6232000 -26.8553 -25.2198 -28.5179 -25.8857 -1.64282 3.09757 -29.1863 3.95307 35.1549 TIMING: 6232000 CPU: 16331.5, 0.00257562/step Wall: 16331.5, 0.00257562/step, 2.69581 hours remaining, 211.414062 MB of memory in use. ENERGY: 6232000 620.0447 1868.6088 1820.9354 124.5280 -212645.7527 18068.9388 0.0000 0.0000 34909.5408 -155233.1561 302.2146 -190142.6970 -155136.0082 301.0491 -93.9877 -57.6736 563352.2299 2.2961 2.2189 LDB: ============= START OF LOAD BALANCING ============== 16335.6 LDB: ============== END OF LOAD BALANCING =============== 16335.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16335.6 LDB: ============= START OF LOAD BALANCING ============== 16335.8 LDB: Largest compute 5796 load 0.025830 is 21.6% of average load 0.119793 LDB: Average compute 0.001354 is 1.1% of average load 0.119793 LDB: TIME 16335.8 LOAD: AVG 0.119793 MAX 0.169803 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.695 MB LDB: TIME 16335.8 LOAD: AVG 0.119793 MAX 0.169803 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 16335.8 LOAD: AVG 0.119793 MAX 0.169803 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 16335.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16335.8 PRESSURE: 6233000 -216.311 -20.8871 -10.211 -20.8883 -222.945 -184.099 -10.2107 -184.1 -216.856 GPRESSURE: 6233000 -168.194 -59.2933 -35.9061 -102.445 -171.428 -165.222 -9.15095 -164.797 -209.677 PRESSAVG: 6233000 12.9215 22.5589 -20.1555 22.5588 13.889 -30.0034 -20.1555 -30.0034 -23.1985 GPRESSAVG: 6233000 13.0008 22.2837 -20.1735 22.4781 14.0472 -29.7625 -20.149 -30.2102 -23.3626 TIMING: 6233000 CPU: 16334.1, 0.00258789/step Wall: 16334.1, 0.00258789/step, 2.70794 hours remaining, 209.464844 MB of memory in use. ENERGY: 6233000 635.5841 1894.2497 1811.7868 116.4130 -212223.4164 17825.3681 0.0000 0.0000 34774.1099 -155165.9049 301.0421 -189940.0147 -155064.0235 301.0578 -218.7040 -183.0994 563158.3686 1.2040 1.2285 PRESSURE: 6234000 -350.715 -0.532968 132.392 -0.532014 -145.271 36.9599 132.392 36.9612 -330.812 GPRESSURE: 6234000 -299.132 43.601 124.239 66.1062 -144.53 82.7953 145.042 -45.824 -272.728 PRESSAVG: 6234000 3.63705 20.6528 24.2825 20.6528 -15.3811 1.57041 24.2825 1.5704 18.8469 GPRESSAVG: 6234000 3.74179 20.6618 24.3675 21.1334 -15.5237 1.06792 24.392 1.90773 18.8462 TIMING: 6234000 CPU: 16336.7, 0.00257742/step Wall: 16336.7, 0.00257741/step, 2.69626 hours remaining, 209.667969 MB of memory in use. ENERGY: 6234000 653.6810 1919.5258 1819.7647 101.8007 -212295.0683 17696.5065 0.0000 0.0000 34740.2851 -155363.5045 300.7493 -190103.7896 -155271.9502 300.2947 -275.5994 -238.7965 563615.9175 2.3676 2.3548 PRESSURE: 6235000 -259.496 -57.0078 -59.4054 -57.0081 -11.5036 -37.2381 -59.4056 -37.2384 -267.64 GPRESSURE: 6235000 -235.533 -11.5142 10.5037 -12.5855 23.7429 -139.624 -167.716 -61.7843 -224.206 PRESSAVG: 6235000 7.43918 28.2286 -25.9693 28.2286 -7.57832 6.18895 -25.9693 6.18892 32.4719 GPRESSAVG: 6235000 7.27509 28.5443 -25.7314 28.1296 -7.81281 6.38014 -26.3241 5.93783 32.7019 TIMING: 6235000 CPU: 16339.3, 0.00258134/step Wall: 16339.3, 0.00258134/step, 2.69966 hours remaining, 209.667969 MB of memory in use. ENERGY: 6235000 618.1868 1931.2144 1824.9596 102.5639 -212713.6326 18008.4782 0.0000 0.0000 34644.3504 -155583.8792 299.9188 -190228.2297 -155484.5752 299.8143 -179.5466 -145.3321 562910.1000 10.7776 10.7214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6235000 WRITING COORDINATES TO RESTART FILE AT STEP 6235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6236000 -392.919 44.819 142.888 44.8207 -277.379 -38.7694 142.887 -38.7706 -111.608 GPRESSURE: 6236000 -301.994 92.4995 213.166 1.7031 -220.211 -52.6273 141.757 -18.5848 -161.08 PRESSAVG: 6236000 -5.85203 18.6795 -16.7745 18.6795 40.9528 0.509475 -16.7745 0.509472 -33.115 GPRESSAVG: 6236000 -5.67872 18.1679 -16.7704 18.9279 41.096 1.0925 -16.6187 0.729413 -33.3574 TIMING: 6236000 CPU: 16341.9, 0.00262445/step Wall: 16341.9, 0.00262445/step, 2.74401 hours remaining, 209.792969 MB of memory in use. ENERGY: 6236000 647.1191 1931.5514 1833.5743 106.1147 -212434.8423 17706.5278 0.0000 0.0000 34570.6799 -155639.2751 299.2810 -190209.9550 -155545.6810 299.3026 -260.6354 -227.7615 562615.4767 0.6619 0.6866 LDB: ============= START OF LOAD BALANCING ============== 16345.9 LDB: ============== END OF LOAD BALANCING =============== 16345.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16345.9 LDB: ============= START OF LOAD BALANCING ============== 16346.2 LDB: Largest compute 5796 load 0.028692 is 24.0% of average load 0.119767 LDB: Average compute 0.001359 is 1.1% of average load 0.119767 LDB: TIME 16346.2 LOAD: AVG 0.119767 MAX 0.172115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.793 MB LDB: TIME 16346.2 LOAD: AVG 0.119767 MAX 0.172115 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: TIME 16346.2 LOAD: AVG 0.119767 MAX 0.172115 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16346.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16346.2 PRESSURE: 6237000 137.843 -108.649 -55.2532 -108.651 -102.259 -88.3876 -55.2525 -88.39 -52.2227 GPRESSURE: 6237000 88.2339 -188.452 -30.3455 -21.4691 -66.2735 -110.36 -97.4812 -150.856 49.5271 PRESSAVG: 6237000 -16.9773 -7.89922 -25.3042 -7.89919 -2.28418 -11.6761 -25.3042 -11.676 15.8331 GPRESSAVG: 6237000 -17.484 -8.19631 -25.7285 -8.10783 -2.20181 -11.7311 -25.7461 -11.9724 15.9969 TIMING: 6237000 CPU: 16344.5, 0.00259229/step Wall: 16344.5, 0.00259229/step, 2.70966 hours remaining, 210.757812 MB of memory in use. ENERGY: 6237000 649.4264 1879.0609 1850.3541 114.9750 -213201.6162 18336.3850 0.0000 0.0000 34405.6135 -155965.8014 297.8520 -190371.4149 -155866.0515 298.6269 -5.5464 23.8291 562135.6655 -1.1428 -1.2296 PRESSURE: 6238000 285.353 -48.7124 -73.2831 -48.7114 -12.0872 -50.7768 -73.2832 -50.7767 -129.709 GPRESSURE: 6238000 284.118 -85.4182 -25.9431 -32.0487 71.5233 -48.5405 -72.8643 -73.1051 -121.219 PRESSAVG: 6238000 30.1317 10.5353 1.25325 10.5353 -14.2135 -10.6672 1.25326 -10.6672 -4.87248 GPRESSAVG: 6238000 30.2413 10.9788 1.64314 10.694 -14.0472 -11.0519 1.70141 -10.2855 -4.96729 TIMING: 6238000 CPU: 16347.1, 0.00257862/step Wall: 16347.1, 0.00257862/step, 2.69466 hours remaining, 210.757812 MB of memory in use. ENERGY: 6238000 630.1965 1899.9054 1827.0628 121.9052 -213260.7033 18333.8932 0.0000 0.0000 34582.6293 -155865.1109 299.3845 -190447.7402 -155769.0390 298.9842 47.8523 78.1405 563986.1447 3.6819 3.7423 PRESSURE: 6239000 149.12 -25.0402 -124.647 -25.0402 -89.8723 -43.2952 -124.647 -43.2964 4.71592 GPRESSURE: 6239000 194.957 0.329583 -90.9479 -67.1029 -90.0521 -45.5578 -147.269 -48.7097 54.746 PRESSAVG: 6239000 18.6301 10.145 -13.1522 10.145 -26.1371 26.3702 -13.1522 26.3702 8.97359 GPRESSAVG: 6239000 18.462 9.86493 -13.1378 9.65848 -25.9843 26.4721 -13.0403 26.0259 8.80102 TIMING: 6239000 CPU: 16349.7, 0.00258224/step Wall: 16349.7, 0.00258224/step, 2.69772 hours remaining, 210.757812 MB of memory in use. ENERGY: 6239000 672.3411 1867.6039 1819.1579 104.0814 -212680.3537 18118.6967 0.0000 0.0000 34268.0436 -155830.4290 296.6611 -190098.4726 -155742.0044 298.6666 21.3212 53.2169 562342.0038 0.4888 0.4262 PRESSURE: 6240000 264.154 141.558 29.8583 141.557 179.013 7.32633 29.8574 7.32731 169.43 GPRESSURE: 6240000 260.046 60.0993 -64.592 175.84 210.834 -10.6785 70.9253 11.3847 238.775 PRESSAVG: 6240000 -11.8178 -1.6807 -23.8483 -1.68067 2.29296 4.15943 -23.8483 4.15946 19.3549 GPRESSAVG: 6240000 -12.0149 -1.14806 -24.0379 -1.47074 2.19823 4.39927 -23.9615 4.23842 19.7226 TIMING: 6240000 CPU: 16352.2, 0.00258245/step Wall: 16352.2, 0.00258245/step, 2.69723 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6240000 604.5887 1883.7595 1848.2281 100.4087 -213606.5211 18588.3012 0.0000 0.0000 34619.8618 -155961.3731 299.7068 -190581.2349 -155862.9410 299.1431 204.1988 236.5513 559808.5999 3.2767 3.3020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6240000 WRITING COORDINATES TO RESTART FILE AT STEP 6240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16356.3 LDB: ============== END OF LOAD BALANCING =============== 16356.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16356.3 LDB: ============= START OF LOAD BALANCING ============== 16356.5 LDB: Largest compute 5796 load 0.026663 is 22.2% of average load 0.119879 LDB: Average compute 0.001346 is 1.1% of average load 0.119879 LDB: TIME 16356.5 LOAD: AVG 0.119879 MAX 0.174207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.723 MB LDB: TIME 16356.5 LOAD: AVG 0.119879 MAX 0.174207 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.723 MB LDB: TIME 16356.6 LOAD: AVG 0.119879 MAX 0.174207 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16356.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16356.6 PRESSURE: 6241000 -157.792 96.2136 -32.3262 96.2134 -137.307 -35.1896 -32.3254 -35.1912 -136.983 GPRESSURE: 6241000 -92.6688 224.517 49.4831 115.384 -119.206 -43.8266 -128.92 -10.7757 -115.063 PRESSAVG: 6241000 -4.8274 -31.6079 -9.02941 -31.608 3.8256 -0.946019 -9.02938 -0.946035 -3.74636 GPRESSAVG: 6241000 -4.47723 -31.9529 -8.90454 -31.5912 3.77694 -0.373139 -8.89449 -1.09459 -3.93235 TIMING: 6241000 CPU: 16354.9, 0.00261709/step Wall: 16354.9, 0.00261709/step, 2.73268 hours remaining, 210.644531 MB of memory in use. ENERGY: 6241000 656.1093 1858.3757 1837.7603 106.3217 -212815.5597 18116.9029 0.0000 0.0000 34353.7823 -155886.3076 297.4033 -190240.0899 -155794.4740 298.5103 -144.0275 -108.9794 563312.6511 -1.5827 -1.5442 PRESSURE: 6242000 -4.51412 66.4493 65.2797 66.4498 170.167 94.027 65.2804 94.0287 144.427 GPRESSURE: 6242000 52.9147 -25.9107 82.0504 12.0063 191.457 36.4172 3.46779 51.9722 177.141 PRESSAVG: 6242000 -18.9715 -16.0422 19.5928 -16.0422 0.413058 -0.470902 19.5928 -0.470935 25.0885 GPRESSAVG: 6242000 -18.6435 -15.8133 19.937 -16.6099 0.279346 -1.35819 19.5089 -0.371097 25.0095 TIMING: 6242000 CPU: 16357.4, 0.00257767/step Wall: 16357.4, 0.00257767/step, 2.69081 hours remaining, 210.714844 MB of memory in use. ENERGY: 6242000 607.4129 1870.2178 1853.1648 111.9671 -213088.4433 18336.6936 0.0000 0.0000 34550.0432 -155758.9440 299.1024 -190308.9872 -155667.7637 298.5869 103.3599 140.5045 561171.5760 2.1767 2.2151 PRESSURE: 6243000 -222.484 -143.141 -155.073 -143.139 95.0333 -0.532872 -155.073 -0.531608 -306.53 GPRESSURE: 6243000 -187.056 -188.296 -91.3603 -75.077 103.492 72.7497 -135.532 -128.949 -247.275 PRESSAVG: 6243000 -21.1515 12.312 -6.21236 12.3119 51.938 -22.1943 -6.21237 -22.1943 -16.0513 GPRESSAVG: 6243000 -21.5931 11.7535 -6.0093 12.805 51.8983 -22.3035 -6.60896 -22.1894 -15.8827 TIMING: 6243000 CPU: 16360, 0.00258062/step Wall: 16360, 0.00258062/step, 2.69317 hours remaining, 210.714844 MB of memory in use. ENERGY: 6243000 622.2757 1914.9508 1840.0450 104.8749 -212833.5781 17842.5186 0.0000 0.0000 34695.9766 -155812.9366 300.3657 -190508.9132 -155716.5824 299.2269 -144.6600 -110.2796 561312.8721 4.9117 4.8075 PRESSURE: 6244000 -129.238 77.7264 25.6529 77.7259 92.3264 25.1405 25.6529 25.14 -162.823 GPRESSURE: 6244000 -121.982 12.5106 -14.6068 133.212 121.643 44.3447 3.89961 13.7087 -105.056 PRESSAVG: 6244000 -23.4971 3.43547 6.89652 3.43541 5.58887 -17.7279 6.89652 -17.7279 5.31413 GPRESSAVG: 6244000 -23.3229 3.73324 6.43296 2.73987 5.34608 -17.2188 7.43796 -17.5948 5.59675 TIMING: 6244000 CPU: 16362.6, 0.00258293/step Wall: 16362.6, 0.00258293/step, 2.69486 hours remaining, 210.714844 MB of memory in use. ENERGY: 6244000 675.0461 1923.5459 1788.3204 99.7114 -212777.9057 17891.9456 0.0000 0.0000 34340.4861 -156058.8502 297.2882 -190399.3363 -155965.4478 298.6682 -66.5784 -35.1317 560545.3370 -4.1980 -4.1267 LDB: ============= START OF LOAD BALANCING ============== 16366.6 LDB: ============== END OF LOAD BALANCING =============== 16366.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16366.6 LDB: ============= START OF LOAD BALANCING ============== 16366.9 LDB: Largest compute 5796 load 0.027370 is 22.8% of average load 0.119820 LDB: Average compute 0.001341 is 1.1% of average load 0.119820 LDB: TIME 16366.9 LOAD: AVG 0.11982 MAX 0.175036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16366.9 LOAD: AVG 0.11982 MAX 0.175036 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: TIME 16366.9 LOAD: AVG 0.11982 MAX 0.175036 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16366.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16366.9 PRESSURE: 6245000 -247.225 20.5935 36.2093 20.5934 51.1644 -25.1639 36.21 -25.1636 -48.6692 GPRESSURE: 6245000 -196.897 -20.8778 -0.603922 91.2227 85.0133 -13.5363 21.7341 20.337 -36.6765 PRESSAVG: 6245000 3.97329 -9.05886 -0.252085 -9.05885 25.7373 12.2876 -0.252097 12.2876 -14.0383 GPRESSAVG: 6245000 4.00143 -9.17814 -0.301457 -8.78267 25.6316 11.8992 -0.427345 12.221 -13.9956 TIMING: 6245000 CPU: 16365.2, 0.0026002/step Wall: 16365.2, 0.0026002/step, 2.71216 hours remaining, 209.101562 MB of memory in use. ENERGY: 6245000 659.9033 1923.2436 1813.1649 119.6081 -212808.8935 17867.4755 0.0000 0.0000 34388.3358 -156037.1623 297.7025 -190425.4981 -155946.6456 298.1922 -81.5765 -49.5201 561503.6380 5.2241 5.2125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6245000 WRITING COORDINATES TO RESTART FILE AT STEP 6245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6246000 -127.12 49.2794 102.533 49.2787 58.7524 -108.54 102.533 -108.54 262.85 GPRESSURE: 6246000 -95.8255 81.4253 137.744 -33.0076 102.901 -198.552 44.3244 -52.8488 299.934 PRESSAVG: 6246000 38.7111 -15.4573 11.1867 -15.4573 -51.5501 -1.01931 11.1867 -1.01931 18.0849 GPRESSAVG: 6246000 38.7343 -15.5477 10.6776 -15.4721 -51.6755 -0.376167 11.0793 -1.34746 18.2219 TIMING: 6246000 CPU: 16367.8, 0.00264604/step Wall: 16367.8, 0.00264604/step, 2.75923 hours remaining, 209.101562 MB of memory in use. ENERGY: 6246000 691.3174 1862.6748 1830.4284 117.1459 -213096.8056 18448.6203 0.0000 0.0000 34309.0432 -155837.5756 297.0160 -190146.6188 -155740.9032 298.4126 64.8274 102.3363 562894.0629 1.7486 1.7602 PRESSURE: 6247000 138.048 -41.361 63.6557 -41.3619 -36.2151 -55.7163 63.6551 -55.7158 153.831 GPRESSURE: 6247000 162.248 -97.4587 18.7612 70.4612 56.9786 -112.947 50.9444 -73.5121 132.062 PRESSAVG: 6247000 2.41393 22.1279 -45.7623 22.1279 -36.7632 -15.3843 -45.7624 -15.3843 31.9821 GPRESSAVG: 6247000 2.11315 22.6794 -45.4264 22.0536 -36.5118 -15.3201 -45.3534 -15.3804 32.0062 TIMING: 6247000 CPU: 16370.4, 0.00258868/step Wall: 16370.4, 0.00258868/step, 2.6987 hours remaining, 209.101562 MB of memory in use. ENERGY: 6247000 631.7907 1845.1688 1811.0438 106.7728 -213119.1985 18257.5674 0.0000 0.0000 34567.5241 -155899.3309 299.2537 -190466.8550 -155808.0191 298.9351 85.2215 117.0963 560977.4181 -0.7891 -0.7975 PRESSURE: 6248000 -89.1634 122.544 170.18 122.545 -132.522 -82.1058 170.179 -82.1068 -72.8517 GPRESSURE: 6248000 -50.0628 128.468 200.942 113.469 -118.652 -71.4887 156.892 -64.9456 -27.7522 PRESSAVG: 6248000 -10.2693 -7.05086 16.5535 -7.05085 2.52114 -21.4185 16.5535 -21.4185 7.52975 GPRESSAVG: 6248000 -10.0452 -7.20155 16.6368 -6.92557 2.4922 -21.4154 16.2702 -21.4414 7.56376 TIMING: 6248000 CPU: 16373, 0.00257983/step Wall: 16373, 0.00257983/step, 2.68876 hours remaining, 209.101562 MB of memory in use. ENERGY: 6248000 629.0006 1839.4563 1830.7261 95.4193 -213078.9289 18115.4194 0.0000 0.0000 34531.6452 -156037.2621 298.9431 -190568.9073 -155946.3366 298.4930 -98.1789 -65.4889 562658.0159 -0.0728 0.0036 LDB: ============= START OF LOAD BALANCING ============== 16377 LDB: ============== END OF LOAD BALANCING =============== 16377 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16377 LDB: ============= START OF LOAD BALANCING ============== 16377.3 LDB: Largest compute 5796 load 0.026745 is 22.3% of average load 0.119681 LDB: Average compute 0.001350 is 1.1% of average load 0.119681 LDB: TIME 16377.3 LOAD: AVG 0.119681 MAX 0.171692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 16377.3 LOAD: AVG 0.119681 MAX 0.171692 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 16377.3 LOAD: AVG 0.119681 MAX 0.171692 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 16377.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16377.3 PRESSURE: 6249000 -222.875 144.714 70.5626 144.714 149.376 3.73086 70.5627 3.72965 84.2514 GPRESSURE: 6249000 -160.776 99.937 59.463 80.0663 195.266 70.9347 62.2911 53.2115 65.6611 PRESSAVG: 6249000 -29.2646 -19.928 2.36724 -19.928 15.5761 -11.9185 2.36722 -11.9185 23.7492 GPRESSAVG: 6249000 -29.3828 -19.7139 2.7979 -20.1608 15.3768 -12.2301 2.07015 -10.9962 23.566 TIMING: 6249000 CPU: 16375.6, 0.00260266/step Wall: 16375.6, 0.00260266/step, 2.71183 hours remaining, 209.101562 MB of memory in use. ENERGY: 6249000 616.6977 1823.2469 1824.7617 103.3815 -212825.8841 18217.3135 0.0000 0.0000 34551.6541 -155688.8288 299.1163 -190240.4829 -155597.8908 298.6779 3.5843 33.3838 562871.5677 3.3536 3.1866 PRESSURE: 6250000 -84.406 -56.0785 0.968575 -56.0802 86.0923 2.11098 0.968973 2.11031 60.1892 GPRESSURE: 6250000 -67.6124 -115.401 73.107 -33.5461 180.18 -97.8753 -61.2588 42.7083 57.4115 PRESSAVG: 6250000 -8.56742 8.76107 -14.5998 8.7611 -9.92279 -28.3669 -14.5998 -28.3669 21.6881 GPRESSAVG: 6250000 -8.5855 8.62903 -14.6984 8.76365 -10.1142 -27.9289 -13.9271 -29.0335 22.0184 TIMING: 6250000 CPU: 16378.2, 0.00258422/step Wall: 16378.2, 0.00258422/step, 2.69189 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6250000 667.5138 1911.3283 1825.6811 110.5497 -212689.5522 18023.5914 0.0000 0.0000 34583.1922 -155567.6956 299.3894 -190150.8878 -155472.7183 299.7676 20.6252 56.6596 561006.2226 1.0660 1.1062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6250000 WRITING COORDINATES TO RESTART FILE AT STEP 6250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6251000 73.5946 -74.2287 -150.031 -74.2284 -42.1118 35.2295 -150.032 35.2284 -70.3755 GPRESSURE: 6251000 161.885 -130.745 -221.413 30.4412 -76.8159 20.2616 -148.48 75.2343 -25.0884 PRESSAVG: 6251000 25.979 16.5192 -6.74598 16.5192 -32.9449 -3.42999 -6.74597 -3.43001 7.71035 GPRESSAVG: 6251000 26.0365 16.5902 -6.83261 16.8879 -32.9827 -3.66171 -6.77919 -3.35894 7.47198 TIMING: 6251000 CPU: 16380.8, 0.00261468/step Wall: 16380.8, 0.00261468/step, 2.7229 hours remaining, 209.101562 MB of memory in use. ENERGY: 6251000 629.4861 1870.0786 1814.5687 107.9030 -212673.9560 18193.0055 0.0000 0.0000 34680.4116 -155378.5025 300.2310 -190058.9141 -155286.5280 299.5361 -12.9642 19.9935 562864.6671 0.2481 0.1753 PRESSURE: 6252000 -153.751 -62.6886 157.638 -62.6881 -123.009 25.1123 157.637 25.1125 32.2249 GPRESSURE: 6252000 -84.5425 -55.8544 138.111 -54.9764 -87.702 -32.4454 192.649 82.0114 14.8977 PRESSAVG: 6252000 29.4153 14.851 -2.57395 14.851 -20.6409 20.9482 -2.57398 20.9482 16.3636 GPRESSAVG: 6252000 29.5362 14.8859 -2.64228 14.5175 -20.5252 20.802 -2.43495 20.9939 16.1851 TIMING: 6252000 CPU: 16383.4, 0.00258243/step Wall: 16383.4, 0.00258243/step, 2.6886 hours remaining, 209.101562 MB of memory in use. ENERGY: 6252000 635.0387 1867.0353 1806.5271 118.6163 -212762.3387 18041.9347 0.0000 0.0000 34441.5964 -155851.5902 298.1635 -190293.1866 -155752.0293 299.8451 -81.5119 -52.4489 562832.1243 8.3793 8.3987 LDB: ============= START OF LOAD BALANCING ============== 16387.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16387.4 LDB: =============== DONE WITH MIGRATION ================ 16387.4 LDB: ============= START OF LOAD BALANCING ============== 16387.7 LDB: Largest compute 5796 load 0.027692 is 23.1% of average load 0.119804 LDB: Average compute 0.001347 is 1.1% of average load 0.119804 LDB: TIME 16387.7 LOAD: AVG 0.119804 MAX 0.169871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 16387.7 LOAD: AVG 0.119804 MAX 0.169871 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 16387.7 LOAD: AVG 0.119804 MAX 0.169871 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16387.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16387.7 PRESSURE: 6253000 -130.149 267.225 -166.696 267.226 105.57 108.745 -166.696 108.745 101.975 GPRESSURE: 6253000 -78.2345 273.617 -127.507 216.334 163.574 46.7342 -220.7 91.9702 103.972 PRESSAVG: 6253000 14.3344 -3.4779 29.0355 -3.47794 8.56805 -5.90579 29.0355 -5.90582 -16.5922 GPRESSAVG: 6253000 14.1259 -3.55416 28.9881 -3.43088 8.77342 -5.79049 29.1513 -5.95704 -16.5976 TIMING: 6253000 CPU: 16386, 0.00259683/step Wall: 16386, 0.00259683/step, 2.70287 hours remaining, 210.894531 MB of memory in use. ENERGY: 6253000 656.9609 1881.3049 1836.0595 105.1875 -213336.0421 18140.6512 0.0000 0.0000 34665.5724 -156050.3057 300.1025 -190715.8781 -155961.8771 298.8087 25.7983 63.1035 560144.6526 2.1034 2.1006 PRESSURE: 6254000 -90.8253 -70.2465 80.4189 -70.2469 -147.406 63.8076 80.4181 63.8061 -288.015 GPRESSURE: 6254000 -96.6349 -36.6215 127.181 -79.8309 -80.3863 -35.454 58.1958 140.557 -253.572 PRESSAVG: 6254000 5.02675 -3.85293 23.8886 -3.85295 5.042 7.46595 23.8886 7.46593 6.20693 GPRESSAVG: 6254000 5.022 -3.63407 23.8824 -3.894 4.80049 7.52827 23.9267 7.35265 6.42179 TIMING: 6254000 CPU: 16388.6, 0.00258368/step Wall: 16388.6, 0.00258368/step, 2.68846 hours remaining, 210.894531 MB of memory in use. ENERGY: 6254000 657.1494 1868.7956 1837.4803 112.9569 -212631.3579 17690.1417 0.0000 0.0000 34553.7118 -155911.1223 299.1341 -190464.8341 -155822.7703 298.6319 -175.4153 -143.5311 561724.3908 5.4252 5.4148 PRESSURE: 6255000 111.476 -9.68109 5.16558 -9.68146 -223.23 -139.77 5.16522 -139.769 105.842 GPRESSURE: 6255000 126.419 24.0474 -26.9086 -70.6862 -147.876 -72.2524 11.803 -92.5227 99.9291 PRESSAVG: 6255000 -26.2022 -16.1651 12.372 -16.1651 -8.33932 -14.5961 12.372 -14.5961 21.7498 GPRESSAVG: 6255000 -26.3354 -16.1483 12.4323 -16.6039 -7.9456 -14.4751 12.3482 -15.2474 21.1849 TIMING: 6255000 CPU: 16391.2, 0.00258377/step Wall: 16391.2, 0.00258377/step, 2.68784 hours remaining, 210.894531 MB of memory in use. ENERGY: 6255000 623.7347 1829.9679 1821.0737 120.8462 -212612.2297 18034.4244 0.0000 0.0000 34715.0286 -155467.1542 300.5307 -190182.1828 -155377.6077 299.2197 -1.9708 26.1574 563824.6898 -4.2639 -4.3654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6255000 WRITING COORDINATES TO RESTART FILE AT STEP 6255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6256000 -125.342 -51.8524 -64.5613 -51.8528 -181.338 -79.9085 -64.5601 -79.9086 9.71847 GPRESSURE: 6256000 -58.1578 -7.97597 -63.2822 -61.5389 -145.021 -108.089 -116.485 49.5687 -5.50821 PRESSAVG: 6256000 -0.644545 -13.1162 -21.4926 -13.1162 4.15759 -21.0493 -21.4926 -21.0493 4.52218 GPRESSAVG: 6256000 -0.821893 -13.0169 -21.6285 -12.7006 3.9605 -21.3511 -21.4473 -20.0122 4.76453 TIMING: 6256000 CPU: 16393.8, 0.00260313/step Wall: 16393.8, 0.00260313/step, 2.70726 hours remaining, 211.019531 MB of memory in use. ENERGY: 6256000 616.6201 1888.1362 1833.8522 100.1336 -212225.8234 17827.1845 0.0000 0.0000 34608.7492 -155351.1476 299.6106 -189959.8968 -155261.4515 299.7621 -98.9872 -69.5622 563298.5667 2.6784 2.6344 LDB: ============= START OF LOAD BALANCING ============== 16397.8 LDB: ============== END OF LOAD BALANCING =============== 16397.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16397.8 LDB: ============= START OF LOAD BALANCING ============== 16398 LDB: Largest compute 5796 load 0.026563 is 22.2% of average load 0.119819 LDB: Average compute 0.001354 is 1.1% of average load 0.119819 LDB: TIME 16398 LOAD: AVG 0.119819 MAX 0.171143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.418 MB LDB: TIME 16398.1 LOAD: AVG 0.119819 MAX 0.171143 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.418 MB LDB: TIME 16398.1 LOAD: AVG 0.119819 MAX 0.171143 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.418 MB LDB: ============== END OF LOAD BALANCING =============== 16398.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16398.1 PRESSURE: 6257000 -104.418 116.538 -119.042 116.538 -21.196 25.4279 -119.041 25.4292 52.3867 GPRESSURE: 6257000 -55.4223 136.091 -69.3869 126.464 48.9595 14.0888 -124.19 37.7097 37.5093 PRESSAVG: 6257000 23.6255 -5.60569 -6.31544 -5.60569 -1.51425 -20.3128 -6.31545 -20.3129 -19.0809 GPRESSAVG: 6257000 24.0973 -5.7285 -6.41148 -5.56675 -1.84446 -20.1384 -6.13013 -20.256 -19.1669 TIMING: 6257000 CPU: 16396.4, 0.00259378/step Wall: 16396.4, 0.00259378/step, 2.69681 hours remaining, 208.445312 MB of memory in use. ENERGY: 6257000 616.2906 1954.7763 1853.8531 108.3898 -212710.5517 18144.4907 0.0000 0.0000 34792.6026 -155240.1487 301.2022 -190032.7513 -155146.6111 300.1737 -24.4091 10.3489 563034.0452 1.0101 1.0286 PRESSURE: 6258000 -198.468 -173.444 69.3324 -173.444 129.045 171.909 69.3331 171.909 -27.4967 GPRESSURE: 6258000 -196.355 -112.122 112.027 -210.713 144.242 155.218 1.51089 198.31 48.981 PRESSAVG: 6258000 -27.1615 -9.17709 8.84039 -9.17709 33.6106 -3.09576 8.84037 -3.09582 -9.21665 GPRESSAVG: 6258000 -27.3571 -8.91291 8.31349 -9.74782 33.4776 -3.07158 9.05544 -3.38185 -9.01438 TIMING: 6258000 CPU: 16398.9, 0.00258336/step Wall: 16398.9, 0.00258336/step, 2.68526 hours remaining, 208.445312 MB of memory in use. ENERGY: 6258000 625.3665 1876.5873 1816.7429 118.5318 -212361.0582 18024.6965 0.0000 0.0000 34772.8906 -155126.2425 301.0316 -189899.1332 -155031.1151 301.0317 -32.3064 -1.0443 563253.2585 -0.9225 -0.9646 PRESSURE: 6259000 4.84598 124.286 3.14186 124.288 -166.261 5.74206 3.14367 5.74353 -53.3986 GPRESSURE: 6259000 59.4324 165.727 -55.2132 47.4519 -74.8468 46.5537 69.215 12.4258 -96.5793 PRESSAVG: 6259000 -21.8323 -15.6605 -21.3652 -15.6605 1.18303 -2.27667 -21.3652 -2.27667 19.5151 GPRESSAVG: 6259000 -21.7629 -15.9547 -21.0609 -15.3134 1.39506 -2.42385 -21.1676 -2.06916 19.3031 TIMING: 6259000 CPU: 16401.5, 0.00258421/step Wall: 16401.5, 0.00258421/step, 2.68542 hours remaining, 208.445312 MB of memory in use. ENERGY: 6259000 694.7632 1870.2070 1840.9530 98.2010 -212466.4344 17996.8185 0.0000 0.0000 34612.7250 -155352.7666 299.6450 -189965.4916 -155256.3461 300.6259 -71.6046 -37.3312 562013.0766 -0.3780 -0.3549 PRESSURE: 6260000 12.996 32.0932 2.5646 32.0935 -87.8118 -30.1059 2.56321 -30.1059 44.8722 GPRESSURE: 6260000 67.8444 -3.09763 24.4877 28.3936 -72.4646 -21.5184 -42.9879 -80.6377 73.5174 PRESSAVG: 6260000 -2.52646 -35.0693 18.9562 -35.0692 -12.0086 0.607535 18.9562 0.607547 20.389 GPRESSAVG: 6260000 -2.45757 -35.2892 19.0147 -34.8433 -12.0863 0.767433 18.5734 0.295256 20.6389 TIMING: 6260000 CPU: 16404.1, 0.00258555/step Wall: 16404.1, 0.00258555/step, 2.6861 hours remaining, 208.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6260000 629.7789 1895.4097 1823.5588 106.8748 -212561.8161 18053.1017 0.0000 0.0000 34740.8048 -155312.2874 300.7538 -190053.0922 -155218.5902 300.1380 -9.9812 22.9657 562049.9347 1.9513 2.0317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6260000 WRITING COORDINATES TO RESTART FILE AT STEP 6260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16408.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16408.2 LDB: =============== DONE WITH MIGRATION ================ 16408.2 LDB: ============= START OF LOAD BALANCING ============== 16408.5 LDB: Largest compute 5796 load 0.027285 is 22.8% of average load 0.119768 LDB: Average compute 0.001347 is 1.1% of average load 0.119768 LDB: TIME 16408.5 LOAD: AVG 0.119768 MAX 0.175019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.957 MB LDB: TIME 16408.5 LOAD: AVG 0.119768 MAX 0.175019 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.961 MB LDB: TIME 16408.5 LOAD: AVG 0.119768 MAX 0.175019 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.961 MB LDB: ============== END OF LOAD BALANCING =============== 16408.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16408.5 PRESSURE: 6261000 -253.399 11.8512 215.217 11.851 -23.3818 28.8582 215.216 28.8587 -169.444 GPRESSURE: 6261000 -249.233 60.4814 162.263 -101.264 38.112 21.1213 234.239 24.9256 -131.831 PRESSAVG: 6261000 -4.92141 -22.4454 4.50136 -22.4454 17.1889 2.43224 4.50136 2.43227 4.4526 GPRESSAVG: 6261000 -4.8857 -22.2886 4.77547 -22.5467 17.0922 2.53074 4.41236 2.34092 4.31292 TIMING: 6261000 CPU: 16406.8, 0.00265983/step Wall: 16406.8, 0.00265983/step, 2.76253 hours remaining, 209.613281 MB of memory in use. ENERGY: 6261000 645.4968 1871.5642 1848.8934 105.3518 -212715.3146 18036.6425 0.0000 0.0000 34615.9377 -155591.4281 299.6728 -190207.3659 -155495.4197 299.6033 -148.7415 -114.3172 562481.0489 5.5734 5.5065 PRESSURE: 6262000 -158.878 -28.1282 27.2801 -28.1289 23.449 115.444 27.2808 115.445 48.0448 GPRESSURE: 6262000 -79.8655 108.607 105.381 -54.4916 32.1738 121.236 -12.5416 129.161 65.9652 PRESSAVG: 6262000 40.3109 3.98436 34.976 3.98439 -24.4619 -29.5601 34.976 -29.5601 -14.9577 GPRESSAVG: 6262000 40.3858 3.71642 34.6003 3.81234 -24.4562 -29.7799 34.7566 -28.9961 -14.9448 TIMING: 6262000 CPU: 16409.4, 0.0025859/step Wall: 16409.4, 0.0025859/step, 2.68503 hours remaining, 209.613281 MB of memory in use. ENERGY: 6262000 618.5434 1881.9046 1835.0035 114.6491 -212671.7894 17961.6073 0.0000 0.0000 34717.4165 -155542.6651 300.5513 -190260.0815 -155446.1382 299.7282 -29.1282 6.0912 562908.7029 0.2971 0.3283 PRESSURE: 6263000 -259.443 51.4018 -119.355 51.4007 -35.0458 -27.7418 -119.356 -27.7413 -324.865 GPRESSURE: 6263000 -203.359 101.133 -78.0973 13.6855 -35.0774 -116.21 -115.545 23.1341 -281.782 PRESSAVG: 6263000 -19.9244 4.20671 -18.1692 4.20671 18.3339 4.16806 -18.1692 4.16805 19.8687 GPRESSAVG: 6263000 -19.7775 4.02069 -18.3297 4.1883 18.5107 4.10805 -17.8194 3.87415 19.7874 TIMING: 6263000 CPU: 16411.9, 0.00257913/step Wall: 16411.9, 0.00257913/step, 2.67728 hours remaining, 209.613281 MB of memory in use. ENERGY: 6263000 616.4624 1905.2653 1807.3884 110.9489 -212249.6803 17666.9618 0.0000 0.0000 34729.8487 -155412.8048 300.6590 -190142.6535 -155319.9329 300.1216 -206.4512 -173.4062 562738.6555 6.0927 6.1736 PRESSURE: 6264000 60.3507 -35.6269 65.5535 -35.6264 -110.503 -16.845 65.5539 -16.8442 282.32 GPRESSURE: 6264000 135.86 -35.2364 68.9894 44.586 -86.3161 -15.3505 17.2108 97.1927 289.806 PRESSAVG: 6264000 -7.65751 -3.43139 1.30205 -3.43138 30.9602 30.9312 1.3021 30.9313 -7.83913 GPRESSAVG: 6264000 -7.68344 -3.66671 0.974999 -3.07517 31.3507 31.5188 1.16941 30.8507 -8.00044 TIMING: 6264000 CPU: 16414.5, 0.00258077/step Wall: 16414.5, 0.00258077/step, 2.67827 hours remaining, 209.613281 MB of memory in use. ENERGY: 6264000 628.0400 1875.6788 1831.0225 115.4721 -212988.1265 18432.4860 0.0000 0.0000 34556.5224 -155548.9046 299.1585 -190105.4270 -155456.9256 299.4233 77.3894 113.1168 561366.5781 5.1545 5.2223 LDB: ============= START OF LOAD BALANCING ============== 16418.5 LDB: ============== END OF LOAD BALANCING =============== 16418.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16418.5 LDB: ============= START OF LOAD BALANCING ============== 16418.8 LDB: Largest compute 5796 load 0.024851 is 20.8% of average load 0.119750 LDB: Average compute 0.001343 is 1.1% of average load 0.119750 LDB: TIME 16418.8 LOAD: AVG 0.11975 MAX 0.174506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16418.8 LOAD: AVG 0.11975 MAX 0.174506 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: TIME 16418.8 LOAD: AVG 0.11975 MAX 0.174506 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16418.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16418.8 PRESSURE: 6265000 -333.263 -81.8531 -72.2391 -81.8539 -134.017 -36.2095 -72.2399 -36.2092 6.9499 GPRESSURE: 6265000 -275.68 -107.238 -26.562 -74.411 -130.669 9.89519 5.40472 -16.0849 44.0663 PRESSAVG: 6265000 -40.6764 -3.10605 20.9589 -3.10607 24.4001 -2.53642 20.9589 -2.5364 -0.280676 GPRESSAVG: 6265000 -40.8454 -2.8675 21.4322 -2.83253 24.3394 -3.26166 20.8088 -2.13208 -0.0128005 TIMING: 6265000 CPU: 16417.1, 0.0025935/step Wall: 16417.1, 0.0025935/step, 2.69075 hours remaining, 209.101562 MB of memory in use. ENERGY: 6265000 652.0924 1861.9032 1819.2713 115.7001 -212343.8709 17819.7205 0.0000 0.0000 34605.2928 -155469.8906 299.5807 -190075.1835 -155377.1861 299.9324 -153.4435 -120.7611 562393.0826 -5.5190 -5.5063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6265000 WRITING COORDINATES TO RESTART FILE AT STEP 6265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6266000 179.914 75.1025 -76.2733 75.1032 82.1853 3.0245 -76.2735 3.02603 -56.0483 GPRESSURE: 6266000 215.089 81.3445 -23.2986 16.2887 66.1074 -108.927 -112.793 42.0776 15.946 PRESSAVG: 6266000 -2.19856 -0.715174 7.49883 -0.715205 -24.5788 -12.0085 7.49882 -12.0085 23.8211 GPRESSAVG: 6266000 -2.18523 -0.950679 6.89776 -1.28688 -24.3525 -11.7963 7.8887 -12.0703 23.7218 TIMING: 6266000 CPU: 16419.8, 0.00265574/step Wall: 16419.8, 0.00265574/step, 2.75459 hours remaining, 209.101562 MB of memory in use. ENERGY: 6266000 631.4198 1886.5585 1837.9611 102.5205 -213037.7299 18243.9541 0.0000 0.0000 34520.1318 -155815.1841 298.8434 -190335.3159 -155717.3918 299.1492 68.6836 99.0476 561824.1131 -0.9854 -0.9387 PRESSURE: 6267000 -272.721 -22.1929 7.01773 -22.1922 102.927 33.1827 7.01775 33.1808 -119.294 GPRESSURE: 6267000 -233.407 97.4863 -3.58535 -140.716 144.212 -41.2678 5.67776 -14.408 -94.1495 PRESSAVG: 6267000 -2.60311 -25.4172 15.0492 -25.4172 -16.1818 6.66283 15.0491 6.66282 16.3476 GPRESSAVG: 6267000 -2.79165 -25.2194 15.6725 -25.2011 -16.1361 6.76304 15.0468 6.49172 16.616 TIMING: 6267000 CPU: 16422.3, 0.00257973/step Wall: 16422.3, 0.00257973/step, 2.67504 hours remaining, 209.101562 MB of memory in use. ENERGY: 6267000 635.4269 1895.6424 1828.0244 106.0068 -212532.6414 18042.5006 0.0000 0.0000 34385.6674 -155639.3729 297.6794 -190025.0403 -155536.7048 299.0558 -96.3628 -61.1148 562945.5421 -0.8124 -0.7706 PRESSURE: 6268000 106.415 -121.661 -39.1439 -121.661 -20.8211 72.3066 -39.1434 72.3073 -229.752 GPRESSURE: 6268000 138.529 -117.149 -53.023 -127.345 -13.2089 113.886 -17.5224 84.1772 -181.303 PRESSAVG: 6268000 -27.7203 -35.4879 2.11937 -35.4879 7.76723 -7.47374 2.11936 -7.47374 16.0566 GPRESSAVG: 6268000 -27.5578 -35.2795 2.06982 -35.3601 7.60424 -8.11012 1.72615 -6.89045 16.0156 TIMING: 6268000 CPU: 16424.9, 0.00258379/step Wall: 16424.9, 0.00258379/step, 2.67853 hours remaining, 209.101562 MB of memory in use. ENERGY: 6268000 653.2585 1937.5323 1829.9731 103.0907 -212756.7526 18169.0871 0.0000 0.0000 34506.9701 -155556.8407 298.7295 -190063.8108 -155460.7999 299.1657 -48.0527 -18.6609 561548.3426 -1.2988 -1.3127 LDB: ============= START OF LOAD BALANCING ============== 16429 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16429 LDB: =============== DONE WITH MIGRATION ================ 16429 LDB: ============= START OF LOAD BALANCING ============== 16429.2 LDB: Largest compute 5796 load 0.026228 is 21.9% of average load 0.119800 LDB: Average compute 0.001352 is 1.1% of average load 0.119800 LDB: TIME 16429.2 LOAD: AVG 0.1198 MAX 0.172883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 16429.2 LOAD: AVG 0.1198 MAX 0.172883 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 16429.2 LOAD: AVG 0.1198 MAX 0.172883 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 16429.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16429.2 PRESSURE: 6269000 193.964 -49.3523 -66.6614 -49.3524 -175.079 -77.8877 -66.662 -77.8888 35.3753 GPRESSURE: 6269000 260.536 -9.0078 -61.1352 -91.747 -122.017 -97.6194 -67.387 -59.4732 14.0884 PRESSAVG: 6269000 -1.55751 16.2779 -39.1985 16.2779 29.5105 12.7625 -39.1984 12.7625 -29.5277 GPRESSAVG: 6269000 -1.42348 16.511 -39.3302 15.8613 29.5711 13.4339 -39.4686 12.0709 -29.6593 TIMING: 6269000 CPU: 16427.5, 0.00259955/step Wall: 16427.5, 0.00259955/step, 2.69414 hours remaining, 209.156250 MB of memory in use. ENERGY: 6269000 632.4273 1888.5684 1803.0118 100.8561 -212995.6047 18275.5771 0.0000 0.0000 34388.9054 -155906.2587 297.7074 -190295.1641 -155813.2250 299.2617 18.0869 50.8692 562130.3480 -0.5249 -0.5039 PRESSURE: 6270000 -169.185 -175.715 81.3332 -175.715 -136.526 -77.8138 81.3328 -77.8124 -8.48439 GPRESSURE: 6270000 -135.859 -234.647 2.72081 -149.016 -99.6726 -74.204 71.3092 -103.42 10.6007 PRESSAVG: 6270000 -8.79009 -22.6348 11.6281 -22.6349 10.5114 21.2937 11.6281 21.2937 14.2979 GPRESSAVG: 6270000 -8.73537 -22.6371 11.703 -22.4884 10.663 20.5106 12.5575 21.5814 14.3611 TIMING: 6270000 CPU: 16430.1, 0.00258786/step Wall: 16430.1, 0.00258786/step, 2.68131 hours remaining, 209.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6270000 667.1814 1847.1644 1832.9682 96.1170 -213221.2187 18266.7836 0.0000 0.0000 34186.6661 -156324.3380 295.9566 -190511.0041 -156229.5453 298.5133 -104.7317 -74.9769 561711.0445 5.3397 5.4296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6270000 WRITING COORDINATES TO RESTART FILE AT STEP 6270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6271000 -245.934 -103.564 -137.037 -103.563 -136.966 -104.755 -137.035 -104.754 -62.0198 GPRESSURE: 6271000 -241.806 -84.5155 -103.058 -72.3059 -38.802 -86.1628 -192.33 -43.0172 -63.6471 PRESSAVG: 6271000 -22.7189 4.78194 11.5291 4.78196 16.8718 4.95809 11.5291 4.9581 9.1794 GPRESSAVG: 6271000 -22.8568 4.78255 11.8194 5.21287 16.9517 5.22111 11.0978 4.8541 9.16327 TIMING: 6271000 CPU: 16432.8, 0.00265341/step Wall: 16432.8, 0.00265341/step, 2.74849 hours remaining, 209.226562 MB of memory in use. ENERGY: 6271000 646.1471 1904.5275 1830.7632 95.8203 -212734.0845 17963.1287 0.0000 0.0000 34434.1636 -155859.5342 298.0992 -190293.6978 -155761.4463 298.4919 -148.3068 -114.7516 560994.2880 1.1108 1.0861 PRESSURE: 6272000 145.541 91.2748 45.3564 91.2749 -56.2663 -71.6542 45.3552 -71.6519 -76.1408 GPRESSURE: 6272000 206.851 78.5435 -100.919 24.7813 1.63088 -48.1534 97.5719 -25.3066 -97.0098 PRESSAVG: 6272000 -47.0093 10.789 -15.2252 10.789 30.58 3.50665 -15.2252 3.50669 22.7182 GPRESSAVG: 6272000 -47.1334 11.152 -15.6274 10.4992 30.5094 3.55086 -15.0255 3.43886 22.807 TIMING: 6272000 CPU: 16435.3, 0.00257554/step Wall: 16435.3, 0.00257554/step, 2.66711 hours remaining, 209.226562 MB of memory in use. ENERGY: 6272000 646.7476 1920.6935 1835.7711 100.8762 -212883.4329 18064.2442 0.0000 0.0000 34333.6001 -155981.5002 297.2286 -190315.1003 -155875.2005 298.9822 4.3781 37.1573 561316.6308 2.0963 2.0610 LDB: ============= START OF LOAD BALANCING ============== 16439.4 LDB: ============== END OF LOAD BALANCING =============== 16439.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16439.4 LDB: ============= START OF LOAD BALANCING ============== 16439.6 LDB: Largest compute 5796 load 0.026159 is 21.8% of average load 0.119842 LDB: Average compute 0.001340 is 1.1% of average load 0.119842 LDB: TIME 16439.6 LOAD: AVG 0.119842 MAX 0.173335 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.672 MB LDB: TIME 16439.6 LOAD: AVG 0.119842 MAX 0.173335 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: TIME 16439.6 LOAD: AVG 0.119842 MAX 0.173335 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: ============== END OF LOAD BALANCING =============== 16439.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16439.6 PRESSURE: 6273000 -200.925 -152.048 33.0617 -152.048 -219.556 8.36026 33.0609 8.36084 -170.015 GPRESSURE: 6273000 -181.706 -125.893 -6.82154 -216.64 -132.729 -41.476 29.7119 3.77506 -179.161 PRESSAVG: 6273000 5.05963 1.29009 3.07851 1.2901 26.6618 -35.8281 3.07855 -35.8281 5.1995 GPRESSAVG: 6273000 4.93417 0.863055 3.09421 1.48476 26.5847 -36.1713 3.23294 -36.1945 5.15037 TIMING: 6273000 CPU: 16437.9, 0.00259024/step Wall: 16437.9, 0.00259024/step, 2.68162 hours remaining, 210.500000 MB of memory in use. ENERGY: 6273000 665.9714 1805.1634 1850.9822 114.2112 -212695.7068 18062.1509 0.0000 0.0000 34503.1506 -155694.0770 298.6964 -190197.2277 -155602.3935 298.7289 -196.8319 -164.5320 563472.0305 12.3070 12.2231 PRESSURE: 6274000 -73.5267 -234.259 -119.028 -234.26 -2.67486 41.2419 -119.028 41.2414 152.568 GPRESSURE: 6274000 8.37644 -251.928 -58.0909 -209.015 27.8999 -24.5058 -67.2788 39.0901 138.849 PRESSAVG: 6274000 23.8668 3.98278 5.35671 3.98278 -3.0423 -19.0437 5.35671 -19.0437 0.901986 GPRESSAVG: 6274000 23.6751 4.11682 5.31218 3.8722 -3.08828 -18.6955 5.41292 -18.7764 0.788176 TIMING: 6274000 CPU: 16440.5, 0.00258492/step Wall: 16440.5, 0.00258492/step, 2.67539 hours remaining, 210.570312 MB of memory in use. ENERGY: 6274000 639.0681 1910.6153 1848.5725 97.1005 -212693.2496 18130.6540 0.0000 0.0000 34706.8257 -155360.4135 300.4597 -190067.2391 -155265.5096 299.5854 25.4556 58.3751 563660.1701 7.2422 7.1250 PRESSURE: 6275000 -64.5663 109.122 -82.9182 109.123 -62.7149 -122.958 -82.9171 -122.957 -40.8787 GPRESSURE: 6275000 -78.6336 58.6822 -83.256 168.206 -9.98421 -75.9587 -34.3829 -155.49 30.6121 PRESSAVG: 6275000 -2.53417 34.3376 -10.7428 34.3376 -24.2577 4.19569 -10.7428 4.1957 15.0356 GPRESSAVG: 6275000 -2.58427 34.5892 -10.2763 34.614 -24.1947 4.23427 -10.9406 3.87201 14.7255 TIMING: 6275000 CPU: 16443.1, 0.00258772/step Wall: 16443.1, 0.00258772/step, 2.67757 hours remaining, 210.570312 MB of memory in use. ENERGY: 6275000 620.8859 1913.6357 1802.6249 97.6500 -213008.1438 18094.8699 0.0000 0.0000 34832.8689 -155645.6083 301.5508 -190478.4773 -155548.3379 300.1493 -56.0533 -19.3352 561678.5474 -3.9188 -4.0178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6275000 WRITING COORDINATES TO RESTART FILE AT STEP 6275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6276000 -61.6452 213.25 -61.3762 213.249 -41.4504 -156.396 -61.3758 -156.394 115.349 GPRESSURE: 6276000 -35.988 204.855 -86.0551 243.558 -8.72914 -119.432 -79.5718 -184.611 162.618 PRESSAVG: 6276000 -9.30014 0.977996 16.2568 0.978021 12.7455 -12.56 16.2568 -12.56 19.8135 GPRESSAVG: 6276000 -9.2113 0.587747 15.7973 1.14863 12.3445 -12.4955 16.2065 -12.4771 20.0556 TIMING: 6276000 CPU: 16445.7, 0.00263394/step Wall: 16445.7, 0.00263394/step, 2.72467 hours remaining, 210.570312 MB of memory in use. ENERGY: 6276000 659.0405 1950.7112 1819.1672 113.5537 -212852.5009 18192.6960 0.0000 0.0000 34719.7290 -155397.6033 300.5714 -190117.3323 -155297.1667 299.6941 4.0845 39.3001 561900.1431 7.7530 7.7296 LDB: ============= START OF LOAD BALANCING ============== 16449.8 LDB: ============== END OF LOAD BALANCING =============== 16449.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16449.8 LDB: ============= START OF LOAD BALANCING ============== 16450 LDB: Largest compute 5796 load 0.026779 is 22.3% of average load 0.119883 LDB: Average compute 0.001349 is 1.1% of average load 0.119883 LDB: TIME 16450 LOAD: AVG 0.119883 MAX 0.171286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.984 MB LDB: TIME 16450 LOAD: AVG 0.119883 MAX 0.171286 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 16450 LOAD: AVG 0.119883 MAX 0.171286 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16450 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16450 PRESSURE: 6277000 -154.989 -21.7465 -136.531 -21.7477 -35.4648 98.0206 -136.531 98.0207 -214.62 GPRESSURE: 6277000 -101.42 -29.6061 -154.36 24.0854 24.3506 81.5176 -145.699 126.906 -220.102 PRESSAVG: 6277000 5.82556 -5.62067 -0.984559 -5.62073 -2.8078 4.06457 -0.984539 4.06452 3.62217 GPRESSAVG: 6277000 6.0668 -5.70325 -1.07497 -5.59763 -2.68953 3.69316 -1.11515 4.18765 3.50713 TIMING: 6277000 CPU: 16448.3, 0.00259284/step Wall: 16448.3, 0.00259284/step, 2.68143 hours remaining, 209.214844 MB of memory in use. ENERGY: 6277000 629.8164 1929.6367 1843.9027 103.8232 -212317.8228 17844.6876 0.0000 0.0000 34440.7941 -155525.1621 298.1566 -189965.9563 -155438.2334 299.9052 -135.0247 -99.0569 562537.3187 2.2133 2.2948 PRESSURE: 6278000 -115.629 184.129 63.799 184.128 -277.213 45.0714 63.7999 45.071 -127.651 GPRESSURE: 6278000 -85.8664 187.491 -16.8252 145.527 -233.679 35.1799 67.2581 33.4569 -115.642 PRESSAVG: 6278000 -15.0156 -7.40609 7.30345 -7.40614 23.8462 -17.6758 7.30344 -17.6757 -5.75116 GPRESSAVG: 6278000 -15.0757 -7.69664 7.86944 -7.7694 23.9458 -17.5045 7.33993 -17.4469 -5.65051 TIMING: 6278000 CPU: 16450.9, 0.00258753/step Wall: 16450.9, 0.00258753/step, 2.67522 hours remaining, 209.285156 MB of memory in use. ENERGY: 6278000 632.5881 1950.8314 1831.1628 119.6103 -212871.9177 18147.2710 0.0000 0.0000 34659.8054 -155530.6487 300.0526 -190190.4540 -155440.3566 299.8786 -173.4978 -145.0622 563542.5302 1.0265 1.0732 PRESSURE: 6279000 -307.29 -97.7223 -237.852 -97.7211 -30.6668 40.4166 -237.853 40.4163 16.9044 GPRESSURE: 6279000 -218.705 -154.654 -234.742 -66.6575 -59.0422 -112.468 -243.996 58.9984 57.0683 PRESSAVG: 6279000 4.24625 -26.451 -3.0105 -26.451 -17.775 -12.3316 -3.01054 -12.3316 13.715 GPRESSAVG: 6279000 4.22951 -26.1997 -3.04578 -26.1394 -17.5646 -12.7486 -3.04317 -12.5065 13.5975 TIMING: 6279000 CPU: 16453.5, 0.00258649/step Wall: 16453.5, 0.00258649/step, 2.67342 hours remaining, 209.285156 MB of memory in use. ENERGY: 6279000 586.7219 1901.7602 1829.1559 106.3740 -212260.0873 17848.9510 0.0000 0.0000 34594.8187 -155392.3057 299.4900 -189987.1244 -155294.7426 300.1409 -107.0174 -73.5598 562775.2788 0.0621 0.0875 PRESSURE: 6280000 -26.7855 194.2 171.444 194.202 -272.759 -8.46257 171.445 -8.46375 64.9016 GPRESSURE: 6280000 -5.1229 202.522 157.578 181.549 -219.488 -19.95 137.096 9.43711 91.4765 PRESSAVG: 6280000 -8.98432 -3.85117 -9.22243 -3.85116 15.379 15.8179 -9.22237 15.8179 3.98555 GPRESSAVG: 6280000 -8.80155 -3.82539 -9.50343 -3.55697 14.9926 16.1139 -8.82725 15.4431 3.97436 TIMING: 6280000 CPU: 16456.1, 0.00258986/step Wall: 16456.1, 0.00258986/step, 2.67619 hours remaining, 209.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6280000 659.8018 1890.4085 1834.1615 101.4050 -212644.6416 18095.3449 0.0000 0.0000 34697.7132 -155365.8067 300.3808 -190063.5199 -155274.3146 299.5491 -78.2144 -44.3780 563009.1175 3.4601 3.3885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6280000 WRITING COORDINATES TO RESTART FILE AT STEP 6280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16460.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16460.2 LDB: =============== DONE WITH MIGRATION ================ 16460.2 LDB: ============= START OF LOAD BALANCING ============== 16460.4 LDB: Largest compute 5796 load 0.026112 is 21.8% of average load 0.119716 LDB: Average compute 0.001352 is 1.1% of average load 0.119716 LDB: TIME 16460.4 LOAD: AVG 0.119716 MAX 0.16911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.016 MB LDB: TIME 16460.4 LOAD: AVG 0.119716 MAX 0.16911 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.016 MB LDB: TIME 16460.4 LOAD: AVG 0.119716 MAX 0.16911 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.016 MB LDB: ============== END OF LOAD BALANCING =============== 16460.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16460.4 PRESSURE: 6281000 -95.5395 -0.896936 47.7218 -0.897056 177.959 124.214 47.7208 124.214 174.417 GPRESSURE: 6281000 -17.1743 9.02041 52.2387 32.6014 207.038 92.1155 73.8715 97.6624 158.787 PRESSAVG: 6281000 10.4071 -1.51571 14.5318 -1.51568 -11.2766 -38.8929 14.5318 -38.8929 7.92941 GPRESSAVG: 6281000 10.4736 -1.43365 14.7083 -1.65222 -11.2949 -38.9272 14.3329 -38.821 7.90545 TIMING: 6281000 CPU: 16458.7, 0.00263683/step Wall: 16458.7, 0.00263683/step, 2.72399 hours remaining, 210.558594 MB of memory in use. ENERGY: 6281000 658.3443 1891.0986 1837.7607 121.0381 -212961.5988 18351.0206 0.0000 0.0000 34626.6258 -155475.7107 299.7654 -190102.3365 -155388.1793 299.9599 85.6123 116.2170 562180.1719 2.3533 2.3614 PRESSURE: 6282000 -285.628 -135.29 31.8038 -135.289 199.073 81.4771 31.8047 81.4749 -143.072 GPRESSURE: 6282000 -248.889 -62.5396 53.1903 -115.249 219.208 70.0219 54.3807 59.2107 -110.797 PRESSAVG: 6282000 5.76486 -19.4375 29.8698 -19.4375 -3.82217 -16.1283 29.8698 -16.1283 -3.23489 GPRESSAVG: 6282000 5.78366 -19.368 29.7113 -19.5506 -3.69737 -16.3078 29.6631 -16.2058 -3.25623 TIMING: 6282000 CPU: 16461.3, 0.00257403/step Wall: 16461.3, 0.00257403/step, 2.6584 hours remaining, 210.558594 MB of memory in use. ENERGY: 6282000 617.5836 1892.1820 1814.7214 111.3210 -212779.0045 18100.6966 0.0000 0.0000 34773.8748 -155468.6251 301.0401 -190242.4999 -155374.9313 300.4085 -76.5420 -46.8260 562894.7922 -0.4307 -0.3900 PRESSURE: 6283000 -215.256 -8.07055 -13.4836 -8.07154 -128.563 -1.71844 -13.4837 -1.71832 105.329 GPRESSURE: 6283000 -186.094 -15.426 -4.0357 -21.5387 -82.5284 21.5836 -14.5638 46.8324 134.466 PRESSAVG: 6283000 -42.0226 -15.1253 -8.12373 -15.1253 37.1188 -4.8691 -8.12373 -4.86913 9.65379 GPRESSAVG: 6283000 -41.5879 -15.0197 -8.56038 -14.8849 37.0881 -5.25256 -7.77546 -4.37979 9.37528 TIMING: 6283000 CPU: 16463.9, 0.00258289/step Wall: 16463.9, 0.00258289/step, 2.66683 hours remaining, 210.558594 MB of memory in use. ENERGY: 6283000 651.1499 1852.1348 1818.1477 94.3339 -212863.4286 18096.5131 0.0000 0.0000 34633.0757 -155718.0734 299.8212 -190351.1492 -155619.1093 299.7168 -79.4966 -44.7190 561546.4051 1.5833 1.6252 PRESSURE: 6284000 84.2233 13.5877 200.772 13.5874 -74.8682 106.523 200.771 106.524 38.9573 GPRESSURE: 6284000 104.013 22.544 205.465 8.40382 -5.66457 57.8407 244.475 64.78 42.7506 PRESSAVG: 6284000 -9.61375 20.7894 -18.2728 20.7894 13.5947 6.96748 -18.2728 6.96745 -11.2343 GPRESSAVG: 6284000 -9.97473 20.5927 -17.76 20.3599 13.8251 7.38669 -18.7202 6.72142 -11.1458 TIMING: 6284000 CPU: 16466.5, 0.00257516/step Wall: 16466.5, 0.00257516/step, 2.65814 hours remaining, 210.558594 MB of memory in use. ENERGY: 6284000 613.5705 1893.2998 1842.1260 116.3453 -212689.8623 18017.3044 0.0000 0.0000 34556.9890 -155650.2272 299.1625 -190207.2162 -155555.7297 299.9123 16.1041 47.0331 561822.0008 -2.4178 -2.4318 LDB: ============= START OF LOAD BALANCING ============== 16470.5 LDB: ============== END OF LOAD BALANCING =============== 16470.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16470.5 LDB: ============= START OF LOAD BALANCING ============== 16470.8 LDB: Largest compute 5796 load 0.026621 is 22.2% of average load 0.119718 LDB: Average compute 0.001349 is 1.1% of average load 0.119718 LDB: TIME 16470.8 LOAD: AVG 0.119718 MAX 0.16942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.844 MB LDB: TIME 16470.8 LOAD: AVG 0.119718 MAX 0.16942 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.844 MB LDB: TIME 16470.8 LOAD: AVG 0.119718 MAX 0.16942 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16470.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16470.8 PRESSURE: 6285000 -22.9569 -72.7289 -47.2553 -72.7289 -94.6483 -2.25941 -47.2559 -2.26029 -16.0423 GPRESSURE: 6285000 14.5075 4.53124 -84.6004 -98.6912 -78.2459 -90.3423 -56.9046 137.734 24.0792 PRESSAVG: 6285000 6.01819 5.5598 15.9594 5.55979 9.82682 22.5573 15.9594 22.5574 12.7726 GPRESSAVG: 6285000 6.16409 5.62084 15.4198 5.68178 9.79515 22.1762 15.9762 22.8603 12.5439 TIMING: 6285000 CPU: 16469.1, 0.00259003/step Wall: 16469.1, 0.00259003/step, 2.67276 hours remaining, 208.621094 MB of memory in use. ENERGY: 6285000 632.9989 1877.6212 1800.2719 115.5696 -212956.6329 18077.0761 0.0000 0.0000 34864.7019 -155588.3933 301.8264 -190453.0952 -155500.6941 298.9935 -44.5492 -13.2197 562837.4151 9.5392 9.5010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6285000 WRITING COORDINATES TO RESTART FILE AT STEP 6285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6286000 162.753 -3.93835 -9.95889 -3.93787 -102.565 39.8833 -9.95897 39.8829 1.28022 GPRESSURE: 6286000 173.809 -4.84363 -1.65099 4.92134 -73.5034 158.713 -53.0885 54.6107 43.2778 PRESSAVG: 6286000 -22.1877 -8.34232 -8.91271 -8.34237 6.54682 -25.5942 -8.91271 -25.5942 19.63 GPRESSAVG: 6286000 -22.0456 -8.12034 -8.41665 -8.34798 6.16141 -25.3135 -8.88339 -26.0936 19.8343 TIMING: 6286000 CPU: 16471.7, 0.00259698/step Wall: 16471.7, 0.00259698/step, 2.67921 hours remaining, 208.621094 MB of memory in use. ENERGY: 6286000 638.5609 1912.7174 1817.5523 91.6088 -212873.7711 18177.8537 0.0000 0.0000 34537.1913 -155698.2867 298.9911 -190235.4779 -155611.7970 299.5356 20.4893 47.8611 563168.3793 1.3297 1.3167 PRESSURE: 6287000 -272.923 124.24 57.3633 124.241 -16.1079 49.3519 57.3636 49.3524 -266.578 GPRESSURE: 6287000 -239.643 82.5469 173.447 118.286 -57.5923 50.5899 -6.77573 23.6409 -158.993 PRESSAVG: 6287000 2.59046 4.92752 2.38262 4.92749 -17.987 -1.37546 2.3826 -1.37541 13.4375 GPRESSAVG: 6287000 2.83403 4.70523 2.34933 5.30401 -18.0686 -1.67776 2.40817 -1.26682 13.2959 TIMING: 6287000 CPU: 16474.2, 0.0025796/step Wall: 16474.2, 0.0025796/step, 2.66058 hours remaining, 208.621094 MB of memory in use. ENERGY: 6287000 639.6899 1862.8034 1821.0846 119.1633 -212828.1803 17891.0921 0.0000 0.0000 34709.8418 -155784.5051 300.4858 -190494.3469 -155689.6480 299.4116 -185.2030 -152.0760 562271.6793 -0.6530 -0.6463 PRESSURE: 6288000 101.534 -19.8625 -81.4591 -19.863 -122.905 -7.68849 -81.4595 -7.68865 -53.008 GPRESSURE: 6288000 103.054 -29.1634 1.20325 -4.68564 -111.404 13.5493 -90.2552 -80.4208 40.1387 PRESSAVG: 6288000 13.3725 -12.051 23.1279 -12.051 2.22761 -9.17007 23.1279 -9.1701 -7.75034 GPRESSAVG: 6288000 13.0508 -12.0178 23.1485 -12.1014 2.38149 -9.45798 23.4058 -9.31641 -7.52998 TIMING: 6288000 CPU: 16476.8, 0.00257654/step Wall: 16476.8, 0.00257654/step, 2.6567 hours remaining, 208.621094 MB of memory in use. ENERGY: 6288000 617.1500 1940.6417 1807.9600 106.8159 -213100.3610 18240.9343 0.0000 0.0000 34450.0313 -155936.8278 298.2366 -190386.8591 -155840.2113 298.3360 -24.7929 10.5961 562424.3021 2.6166 2.6341 LDB: ============= START OF LOAD BALANCING ============== 16480.8 LDB: ============== END OF LOAD BALANCING =============== 16480.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16480.8 LDB: ============= START OF LOAD BALANCING ============== 16481.1 LDB: Largest compute 5796 load 0.027317 is 22.8% of average load 0.119811 LDB: Average compute 0.001341 is 1.1% of average load 0.119811 LDB: TIME 16481.1 LOAD: AVG 0.119811 MAX 0.169892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.504 MB LDB: TIME 16481.1 LOAD: AVG 0.119811 MAX 0.169892 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: TIME 16481.1 LOAD: AVG 0.119811 MAX 0.169892 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: ============== END OF LOAD BALANCING =============== 16481.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16481.1 PRESSURE: 6289000 -225.691 -64.9342 -36.9731 -64.9326 -83.0929 -86.565 -36.9742 -86.565 -22.105 GPRESSURE: 6289000 -204.519 -20.3225 -19.05 -101.042 -91.3773 -78.1856 -17.6685 -100.466 71.8809 PRESSAVG: 6289000 3.11527 -9.99019 10.3406 -9.99024 -28.6017 -31.3401 10.3406 -31.3401 15.0998 GPRESSAVG: 6289000 3.18951 -10.0398 10.3933 -9.95482 -28.5667 -30.7048 10.2665 -31.2765 14.9777 TIMING: 6289000 CPU: 16479.4, 0.00259091/step Wall: 16479.4, 0.00259091/step, 2.6708 hours remaining, 210.050781 MB of memory in use. ENERGY: 6289000 644.2971 1912.1552 1859.0159 106.4898 -213267.3569 18227.1237 0.0000 0.0000 34493.3717 -156024.9035 298.6118 -190518.2751 -155929.1327 298.9348 -110.2963 -74.6720 563206.1523 -3.4622 -3.4665 PRESSURE: 6290000 68.183 57.1555 157.659 57.1556 30.0973 -34.9157 157.66 -34.9163 -209.317 GPRESSURE: 6290000 122.18 69.8279 191.018 26.0119 58.8899 -43.0153 83.9414 -45.4368 -188.639 PRESSAVG: 6290000 24.3096 9.9445 -4.1667 9.94445 6.6631 -6.91645 -4.16672 -6.91644 -9.08473 GPRESSAVG: 6290000 24.7643 10.1336 -4.13573 9.84926 6.35723 -7.06847 -4.39364 -6.79314 -9.15223 TIMING: 6290000 CPU: 16482, 0.00257208/step Wall: 16482, 0.00257208/step, 2.65068 hours remaining, 210.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6290000 632.1421 1883.0201 1844.7589 115.0505 -213345.3995 18285.6553 0.0000 0.0000 34487.9040 -156096.8686 298.5644 -190584.7726 -156002.0699 297.7140 -37.0122 -2.5230 563353.6517 7.2960 7.3231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6290000 WRITING COORDINATES TO RESTART FILE AT STEP 6290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6291000 56.8122 -18.6152 67.8364 -18.6164 -13.2894 96.8662 67.8372 96.8677 -65.4972 GPRESSURE: 6291000 75.4192 76.9466 112.934 -82.6541 64.678 288.403 -3.04986 94.7776 -71.5535 PRESSAVG: 6291000 13.2352 25.7083 11.7135 25.7083 -25.73 -6.44989 11.7135 -6.44989 11.724 GPRESSAVG: 6291000 13.0805 25.802 11.5269 25.5561 -25.7692 -6.359 11.9536 -6.13358 11.7783 TIMING: 6291000 CPU: 16484.6, 0.00263681/step Wall: 16484.6, 0.00263681/step, 2.71665 hours remaining, 210.050781 MB of memory in use. ENERGY: 6291000 625.3248 1922.8192 1824.9892 110.9401 -212596.4059 18120.5961 0.0000 0.0000 34312.5154 -155679.2211 297.0461 -189991.7366 -155589.0350 299.3349 -7.3248 22.8479 563564.8999 -0.2569 -0.3034 PRESSURE: 6292000 266.086 -141.82 -2.68829 -141.82 -236.93 30.2011 -2.68868 30.2012 256.926 GPRESSURE: 6292000 332.376 -130.226 -99.8181 -113.033 -204.561 -23.3532 -26.9076 -2.07045 261.376 PRESSAVG: 6292000 -39.5788 -16.2689 5.59051 -16.2689 17.1863 4.62378 5.59046 4.62379 11.9879 GPRESSAVG: 6292000 -39.8637 -16.4958 5.42663 -15.8813 17.4729 4.51872 5.80543 4.42239 12.2381 TIMING: 6292000 CPU: 16487.2, 0.00257717/step Wall: 16487.2, 0.00257717/step, 2.65449 hours remaining, 210.050781 MB of memory in use. ENERGY: 6292000 660.7031 1917.2190 1845.8368 103.0280 -213265.3306 18510.5380 0.0000 0.0000 34507.9059 -155720.0997 298.7376 -190228.0057 -155627.0339 299.2185 95.3610 129.7304 562522.0633 -3.4682 -3.3842 LDB: ============= START OF LOAD BALANCING ============== 16491.2 LDB: ============== END OF LOAD BALANCING =============== 16491.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16491.2 LDB: ============= START OF LOAD BALANCING ============== 16491.5 LDB: Largest compute 5796 load 0.025582 is 21.4% of average load 0.119812 LDB: Average compute 0.001350 is 1.1% of average load 0.119812 LDB: TIME 16491.5 LOAD: AVG 0.119812 MAX 0.167957 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 16491.5 LOAD: AVG 0.119812 MAX 0.167957 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: TIME 16491.5 LOAD: AVG 0.119812 MAX 0.167957 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16491.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16491.5 PRESSURE: 6293000 31.9705 114.749 -75.2288 114.748 65.5057 102.057 -75.2289 102.055 27.5785 GPRESSURE: 6293000 114.529 152.553 -118.679 35.6643 29.514 132.206 -28.5389 64.2246 72.0081 PRESSAVG: 6293000 18.4344 28.3366 11.3662 28.3366 -30.9385 18.9093 11.3663 18.9092 21.0343 GPRESSAVG: 6293000 18.7058 28.4471 11.694 27.9051 -31.1288 19.3466 11.2087 19.0839 20.9315 TIMING: 6293000 CPU: 16489.8, 0.00258477/step Wall: 16489.8, 0.00258477/step, 2.66159 hours remaining, 209.359375 MB of memory in use. ENERGY: 6293000 629.2096 1857.2868 1821.7200 111.0016 -213266.4269 18436.1727 0.0000 0.0000 34615.1420 -155795.8942 299.6659 -190411.0362 -155701.8734 298.9279 41.6849 72.0169 563539.8246 2.8434 2.8362 PRESSURE: 6294000 64.6084 124.916 43.9705 124.915 266.386 79.2779 43.9702 79.2778 -129.494 GPRESSURE: 6294000 65.4675 242.182 36.4558 16.1969 354.093 42.5533 66.4888 60.7091 -121.613 PRESSAVG: 6294000 -8.06622 5.35586 5.54277 5.35585 16.5223 -18.6416 5.54281 -18.6416 -7.79535 GPRESSAVG: 6294000 -7.82813 5.6901 5.85857 5.31764 16.5698 -18.6302 5.61335 -19.0002 -7.88972 TIMING: 6294000 CPU: 16492.3, 0.00256825/step Wall: 16492.3, 0.00256825/step, 2.64387 hours remaining, 209.359375 MB of memory in use. ENERGY: 6294000 625.5383 1863.5562 1821.8990 114.5681 -213493.9773 18476.1840 0.0000 0.0000 34708.2649 -155883.9667 300.4721 -190592.2316 -155789.6507 298.7491 67.1668 99.3156 561090.9798 0.2203 0.2840 PRESSURE: 6295000 -82.4527 -146.828 -101.048 -146.828 -257.905 62.864 -101.05 62.8637 286.615 GPRESSURE: 6295000 -58.8725 -97.9759 -37.5216 -96.9828 -197.748 88.3141 -141.728 122.901 294.578 PRESSAVG: 6295000 13.0744 -14.2857 22.9045 -14.2857 -16.5927 -28.3508 22.9045 -28.3508 7.39871 GPRESSAVG: 6295000 12.8029 -14.6224 22.8315 -14.2308 -16.6835 -28.6829 22.5909 -28.3129 7.65638 TIMING: 6295000 CPU: 16494.9, 0.002575/step Wall: 16494.9, 0.002575/step, 2.6501 hours remaining, 209.359375 MB of memory in use. ENERGY: 6295000 634.0622 1860.9258 1842.1354 106.4912 -213577.9725 18273.2745 0.0000 0.0000 34681.3759 -156179.7075 300.2393 -190861.0834 -156087.1032 298.0367 -17.9142 12.6524 561528.3872 1.2935 1.2586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6295000 WRITING COORDINATES TO RESTART FILE AT STEP 6295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6296000 -111.886 101.112 -89.7838 101.112 -180.427 104.575 -89.7822 104.575 49.8716 GPRESSURE: 6296000 -114.944 85.9306 -105.445 89.4188 -125.356 126.747 -9.99109 -12.508 112.334 PRESSAVG: 6296000 -15.0524 11.331 0.700983 11.331 32.3597 -6.29014 0.701022 -6.2902 -0.306063 GPRESSAVG: 6296000 -15.2079 11.256 0.757139 11.5573 32.5533 -6.46083 0.916669 -6.39379 -0.312362 TIMING: 6296000 CPU: 16497.6, 0.00265515/step Wall: 16497.6, 0.00265515/step, 2.73186 hours remaining, 209.359375 MB of memory in use. ENERGY: 6296000 647.4580 1946.5958 1826.9485 110.2709 -212997.2460 18009.2641 0.0000 0.0000 34663.1007 -155793.6079 300.0811 -190456.7086 -155699.0019 299.1845 -80.8139 -42.6552 562665.7979 5.6671 5.6777 LDB: ============= START OF LOAD BALANCING ============== 16501.6 LDB: ============== END OF LOAD BALANCING =============== 16501.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16501.6 LDB: ============= START OF LOAD BALANCING ============== 16501.9 LDB: Largest compute 5796 load 0.025594 is 21.4% of average load 0.119750 LDB: Average compute 0.001345 is 1.1% of average load 0.119750 LDB: TIME 16501.9 LOAD: AVG 0.11975 MAX 0.166411 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.902 MB LDB: TIME 16501.9 LOAD: AVG 0.11975 MAX 0.166411 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: TIME 16501.9 LOAD: AVG 0.11975 MAX 0.166411 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16501.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16501.9 PRESSURE: 6297000 -138.541 19.1528 128.355 19.1527 -204.239 -61.3443 128.354 -61.3447 -193.649 GPRESSURE: 6297000 -103.069 -80.6093 103.252 12.6456 -163.97 -53.4134 129.116 -101.836 -159.928 PRESSAVG: 6297000 24.9927 -4.37322 21.4882 -4.3732 -5.22952 -13.7719 21.4881 -13.7719 -16.4565 GPRESSAVG: 6297000 25.165 -4.21259 21.2221 -4.64633 -5.28999 -13.6754 21.6124 -13.901 -16.5491 TIMING: 6297000 CPU: 16500.2, 0.00259145/step Wall: 16500.2, 0.00259145/step, 2.6656 hours remaining, 209.871094 MB of memory in use. ENERGY: 6297000 668.7367 1847.9191 1838.4437 107.4067 -212886.8973 17913.9543 0.0000 0.0000 34518.5228 -155991.9139 298.8295 -190510.4367 -155897.6317 299.2748 -178.8094 -142.3222 561118.7953 1.1022 1.1086 PRESSURE: 6298000 -184.943 51.1293 149.861 51.1282 -283.618 -10.5551 149.859 -10.5555 111.491 GPRESSURE: 6298000 -117.027 13.2708 165.975 58.5257 -277.1 22.3698 161.527 -32.5862 132.985 PRESSAVG: 6298000 27.0687 2.79258 20.5286 2.79261 -5.26051 7.15713 20.5286 7.15718 -13.8236 GPRESSAVG: 6298000 26.8931 2.85979 20.3962 2.4885 -5.06125 7.15154 20.3633 7.07527 -13.8161 TIMING: 6298000 CPU: 16502.7, 0.00257995/step Wall: 16502.7, 0.00257995/step, 2.65305 hours remaining, 209.871094 MB of memory in use. ENERGY: 6298000 621.9619 1830.6534 1859.7281 109.1691 -213353.2025 18188.6185 0.0000 0.0000 34725.5839 -156017.4876 300.6220 -190743.0715 -155926.2208 298.2465 -119.0237 -87.0474 562309.0022 2.6616 2.6719 PRESSURE: 6299000 -81.0359 95.7723 97.8782 95.7726 153.622 210.459 97.8788 210.457 -103.579 GPRESSURE: 6299000 -31.8855 -27.3022 142.414 70.1124 185.928 178.366 29.2129 211.684 -88.8581 PRESSAVG: 6299000 39.4362 0.704386 -21.6365 0.704396 -6.4769 2.10247 -21.6366 2.10248 -16.0904 GPRESSAVG: 6299000 39.8803 0.369672 -21.3916 0.90796 -6.83372 1.97202 -21.4718 2.4264 -16.0767 TIMING: 6299000 CPU: 16505.3, 0.00257742/step Wall: 16505.3, 0.00257742/step, 2.64973 hours remaining, 210.128906 MB of memory in use. ENERGY: 6299000 630.7432 1902.3983 1839.6267 91.4767 -213246.3982 18202.3263 0.0000 0.0000 34570.5522 -156009.2748 299.2799 -190579.8270 -155922.7751 297.9216 -10.3312 21.7281 561717.5040 5.6230 5.6566 PRESSURE: 6300000 -77.5894 -71.2385 172.283 -71.2379 -244.39 80.6761 172.283 80.6775 -274.474 GPRESSURE: 6300000 30.8083 -105.56 97.3155 -90.5362 -238.506 129.891 133.291 172.153 -294.85 PRESSAVG: 6300000 2.9351 -12.9732 9.5039 -12.9732 20.8893 4.54944 9.50392 4.54941 -14.8696 GPRESSAVG: 6300000 2.78262 -12.9166 9.24554 -13.1409 21.2904 5.24405 9.59414 4.59032 -14.9915 TIMING: 6300000 CPU: 16507.9, 0.00257693/step Wall: 16507.9, 0.00257693/step, 2.64852 hours remaining, 210.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6300000 691.3969 1893.8023 1844.4511 109.9090 -212231.3035 17885.5067 0.0000 0.0000 34553.3014 -155252.9361 299.1306 -189806.2375 -155163.4202 299.8721 -198.8179 -167.5160 564046.8437 2.9849 3.0272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6300000 WRITING COORDINATES TO RESTART FILE AT STEP 6300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16511.9 LDB: ============== END OF LOAD BALANCING =============== 16511.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16511.9 LDB: ============= START OF LOAD BALANCING ============== 16512.2 LDB: Largest compute 5796 load 0.025194 is 21.0% of average load 0.119808 LDB: Average compute 0.001345 is 1.1% of average load 0.119808 LDB: TIME 16512.2 LOAD: AVG 0.119808 MAX 0.166854 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16512.2 LOAD: AVG 0.119808 MAX 0.166854 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 16512.2 LOAD: AVG 0.119808 MAX 0.166854 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16512.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16512.2 PRESSURE: 6301000 -238.804 97.2437 -41.1187 97.2441 56.9208 88.0651 -41.1181 88.0627 -212.529 GPRESSURE: 6301000 -210.992 144.016 -111.824 75.9781 98.8157 159.561 34.5528 42.8441 -186.845 PRESSAVG: 6301000 -18.7393 -7.3697 13.4309 -7.3697 19.0547 27.7375 13.4308 27.7376 13.158 GPRESSAVG: 6301000 -18.3806 -7.57431 13.3407 -7.1287 18.7112 27.5557 13.4176 27.351 13.1746 TIMING: 6301000 CPU: 16510.5, 0.00260539/step Wall: 16510.5, 0.00260539/step, 2.67704 hours remaining, 209.613281 MB of memory in use. ENERGY: 6301000 606.0823 1879.0275 1878.1970 105.6899 -212607.4793 17951.0566 0.0000 0.0000 34362.3905 -155825.0355 297.4779 -190187.4260 -155729.9352 299.5020 -131.4708 -99.6737 563640.9492 4.4911 4.5017 PRESSURE: 6302000 -267.761 74.7192 58.9569 74.7186 -39.7572 -28.7227 58.9565 -28.7237 -16.4528 GPRESSURE: 6302000 -245.839 22.5249 94.2152 70.6227 -30.1181 -80.7064 82.921 21.1563 53.9522 PRESSAVG: 6302000 15.1814 17.1656 -17.0049 17.1656 9.37407 26.6902 -17.0049 26.6901 -26.0752 GPRESSAVG: 6302000 14.9382 17.6325 -16.7843 16.7421 9.41312 26.6431 -17.4291 27.078 -26.1301 TIMING: 6302000 CPU: 16513.1, 0.00256952/step Wall: 16513.1, 0.00256952/step, 2.63947 hours remaining, 209.613281 MB of memory in use. ENERGY: 6302000 671.7493 1889.2519 1819.2928 109.3996 -212891.7594 18074.8516 0.0000 0.0000 34809.3885 -155517.8258 301.3476 -190327.2142 -155419.1477 298.7572 -107.9902 -74.0018 561577.4065 -0.5066 -0.5929 PRESSURE: 6303000 6.44629 -105.66 128.541 -105.66 -66.7853 -70.1568 128.539 -70.157 -9.97752 GPRESSURE: 6303000 -27.1207 -68.8083 148.915 -85.4719 40.9456 -22.4446 36.7152 -89.9596 17.9247 PRESSAVG: 6303000 -4.50252 21.5937 -2.24569 21.5937 15.106 -13.094 -2.24568 -13.094 10.3574 GPRESSAVG: 6303000 -4.25621 21.4574 -2.44505 21.6021 15.1189 -12.7464 -2.03207 -13.6712 10.1855 TIMING: 6303000 CPU: 16515.6, 0.00256511/step Wall: 16515.6, 0.00256511/step, 2.63422 hours remaining, 209.613281 MB of memory in use. ENERGY: 6303000 653.2722 1925.9075 1834.4788 108.1453 -213192.5654 18294.5489 0.0000 0.0000 34937.1400 -155439.0728 302.4535 -190376.2128 -155335.9536 299.7897 -23.4388 10.5832 562333.9539 6.9869 7.0161 PRESSURE: 6304000 -56.8872 -44.8691 108.411 -44.8695 34.5508 -54.0285 108.41 -54.0275 4.35006 GPRESSURE: 6304000 -41.8146 -72.4507 5.83838 -60.3429 77.9238 -55.0099 180.179 -48.4855 32.5344 PRESSAVG: 6304000 -15.3076 -3.48068 -39.3106 -3.48063 23.2397 -24.0986 -39.3106 -24.0986 14.1815 GPRESSAVG: 6304000 -15.3978 -3.55797 -39.3278 -3.15218 23.5665 -25.1715 -39.5841 -23.6403 14.0962 TIMING: 6304000 CPU: 16518.2, 0.00257276/step Wall: 16518.2, 0.00257276/step, 2.64137 hours remaining, 209.613281 MB of memory in use. ENERGY: 6304000 618.3112 1807.9134 1827.1844 104.1199 -212322.0590 17960.7770 0.0000 0.0000 34683.3865 -155320.3665 300.2567 -190003.7530 -155223.9617 299.8492 -5.9954 22.8812 564363.2110 7.3712 7.4216 LDB: ============= START OF LOAD BALANCING ============== 16522.2 LDB: ============== END OF LOAD BALANCING =============== 16522.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16522.2 LDB: ============= START OF LOAD BALANCING ============== 16522.5 LDB: Largest compute 5796 load 0.026365 is 22.0% of average load 0.119774 LDB: Average compute 0.001355 is 1.1% of average load 0.119774 LDB: TIME 16522.5 LOAD: AVG 0.119774 MAX 0.170272 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 16522.5 LOAD: AVG 0.119774 MAX 0.170272 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.562 MB LDB: TIME 16522.5 LOAD: AVG 0.119774 MAX 0.170272 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16522.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16522.5 PRESSURE: 6305000 -196.254 18.8628 -59.3118 18.8645 52.5357 108.804 -59.3112 108.804 19.8852 GPRESSURE: 6305000 -156.494 132.788 -50.2648 11.4559 60.8474 75.3458 -77.7423 63.776 75.7539 PRESSAVG: 6305000 -10.8623 -16.4293 -5.7472 -16.4293 6.95644 20.2004 -5.74724 20.2003 -10.9538 GPRESSAVG: 6305000 -10.7772 -16.111 -5.36204 -16.7108 6.45322 20.9637 -5.53897 19.4587 -10.5841 TIMING: 6305000 CPU: 16520.8, 0.00258138/step Wall: 16520.8, 0.00258138/step, 2.64949 hours remaining, 208.859375 MB of memory in use. ENERGY: 6305000 643.1916 1881.6200 1814.1540 105.4874 -212563.1711 18060.5699 0.0000 0.0000 34486.9470 -155571.2010 298.5562 -190058.1480 -155479.7684 299.7985 -41.2778 -6.6310 562820.6649 -4.9532 -4.9693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6305000 WRITING COORDINATES TO RESTART FILE AT STEP 6305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6306000 -60.2202 -36.5492 33.5201 -36.5488 -81.3282 25.7446 33.5201 25.7459 5.99941 GPRESSURE: 6306000 -53.6845 -27.7897 -83.6363 -15.8409 -1.44763 -30.6416 33.0628 1.02178 23.1516 PRESSAVG: 6306000 -61.1644 -8.41516 -16.3759 -8.41513 22.2983 -17.9822 -16.3759 -17.9822 33.8536 GPRESSAVG: 6306000 -61.103 -8.34567 -16.6226 -8.16916 22.4343 -18.3102 -16.3399 -17.7631 33.8199 TIMING: 6306000 CPU: 16523.4, 0.00262573/step Wall: 16523.4, 0.00262573/step, 2.69429 hours remaining, 209.101562 MB of memory in use. ENERGY: 6306000 654.0231 1834.7697 1783.9248 107.0571 -213163.8262 18379.6501 0.0000 0.0000 34459.8832 -155944.5183 298.3219 -190404.4015 -155855.5888 298.6438 -45.1830 -10.6602 563380.7794 -1.6708 -1.6163 PRESSURE: 6307000 -203.497 -62.9042 103.411 -62.9047 5.29665 -35.4782 103.412 -35.4788 -138.79 GPRESSURE: 6307000 -165.52 -74.3695 145.815 0.801978 25.1783 -35.4883 81.3212 -37.9055 -88.4099 PRESSAVG: 6307000 -12.8843 13.2648 -22.3764 13.2648 15.1059 21.1184 -22.3764 21.1183 19.8325 GPRESSAVG: 6307000 -12.8885 13.1955 -21.7229 12.8515 15.0504 21.1496 -22.7874 21.3159 19.7554 TIMING: 6307000 CPU: 16526, 0.00256727/step Wall: 16526, 0.00256727/step, 2.6336 hours remaining, 209.101562 MB of memory in use. ENERGY: 6307000 632.6275 1876.7006 1833.1161 109.6460 -212762.9417 18023.9222 0.0000 0.0000 34465.8929 -155821.0364 298.3739 -190286.9293 -155730.4993 298.9182 -112.3303 -76.2504 562146.7657 7.3514 7.3058 PRESSURE: 6308000 94.7457 -24.0898 -86.0034 -24.0904 59.4166 -8.97927 -86.0023 -8.98059 -273.299 GPRESSURE: 6308000 121.87 -95.8273 -125.202 20.3599 87.7085 11.8057 -27.5214 -3.99196 -214.904 PRESSAVG: 6308000 -10.0819 -6.05928 27.852 -6.05925 -9.87752 -16.1171 27.8519 -16.1171 6.77665 GPRESSAVG: 6308000 -10.3369 -6.03846 27.7187 -6.25913 -9.70689 -16.2838 27.9507 -15.7355 6.83921 TIMING: 6308000 CPU: 16528.6, 0.00257165/step Wall: 16528.6, 0.00257165/step, 2.63737 hours remaining, 209.101562 MB of memory in use. ENERGY: 6308000 646.8038 1905.6533 1819.2329 108.6150 -213296.0396 18250.8078 0.0000 0.0000 34524.0283 -156040.8984 298.8772 -190564.9267 -155945.3123 298.7332 -39.7121 -1.7754 563433.5537 -4.3943 -4.4015 LDB: ============= START OF LOAD BALANCING ============== 16532.6 LDB: ============== END OF LOAD BALANCING =============== 16532.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16532.6 LDB: ============= START OF LOAD BALANCING ============== 16532.8 LDB: Largest compute 5796 load 0.026617 is 22.2% of average load 0.119775 LDB: Average compute 0.001355 is 1.1% of average load 0.119775 LDB: TIME 16532.8 LOAD: AVG 0.119775 MAX 0.167305 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 16532.8 LOAD: AVG 0.119775 MAX 0.167305 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.688 MB LDB: TIME 16532.8 LOAD: AVG 0.119775 MAX 0.167305 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.688 MB LDB: ============== END OF LOAD BALANCING =============== 16532.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16532.8 PRESSURE: 6309000 -169.834 69.8691 123.213 69.8689 -34.8923 -2.43993 123.214 -2.44097 -20.8759 GPRESSURE: 6309000 -136.418 27.6099 1.69704 73.7629 -23.7855 -24.451 124.902 -13.4371 29.15 PRESSAVG: 6309000 -10.7243 2.96322 28.1561 2.96318 -3.43364 -9.60531 28.1561 -9.60532 11.5026 GPRESSAVG: 6309000 -10.5183 2.78274 28.1376 3.61712 -3.63147 -9.50452 27.8097 -10.037 11.6195 TIMING: 6309000 CPU: 16531.1, 0.00258648/step Wall: 16531.1, 0.00258648/step, 2.65186 hours remaining, 209.101562 MB of memory in use. ENERGY: 6309000 651.3863 1803.4756 1839.6246 120.4666 -213072.4773 18216.2146 0.0000 0.0000 34569.3283 -155871.9813 299.2693 -190441.3097 -155781.4459 298.6186 -75.2006 -43.6846 563888.0912 -0.8851 -0.8434 PRESSURE: 6310000 337.054 -45.4161 106.07 -45.4161 -49.6804 -52.5598 106.07 -52.561 -3.2218 GPRESSURE: 6310000 349.224 -81.9005 74.2037 -16.7694 21.3143 -51.5199 120.708 -39.4117 12.3583 PRESSAVG: 6310000 -28.3484 -11.1577 9.30267 -11.1577 4.18553 -12.5901 9.3027 -12.5901 11.7827 GPRESSAVG: 6310000 -28.3625 -11.1921 9.22828 -11 4.18515 -12.4864 9.14927 -12.8776 11.8615 TIMING: 6310000 CPU: 16533.7, 0.00257028/step Wall: 16533.7, 0.00257028/step, 2.63453 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6310000 597.4704 1905.2811 1830.9761 105.6644 -213224.4994 18351.3664 0.0000 0.0000 34253.6448 -156180.0963 296.5364 -190433.7411 -156090.5401 298.2625 94.7171 127.6323 562812.7396 -4.1267 -4.1053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6310000 WRITING COORDINATES TO RESTART FILE AT STEP 6310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6311000 155.508 -314.102 32.0121 -314.103 -68.057 -65.718 32.0109 -65.7176 31.2133 GPRESSURE: 6311000 145.948 -312.169 23.9551 -231.135 -1.87095 -46.8793 56.7506 -173.685 72.7327 PRESSAVG: 6311000 -10.3978 -61.0877 16.814 -61.0877 -1.65353 -18.6038 16.814 -18.6038 29.5627 GPRESSAVG: 6311000 -9.96604 -61.0951 16.4724 -60.9891 -1.65547 -18.5597 17.9866 -18.6316 29.2956 TIMING: 6311000 CPU: 16536.6, 0.00285927/step Wall: 16536.6, 0.00285927/step, 2.92996 hours remaining, 209.101562 MB of memory in use. ENERGY: 6311000 647.6791 1898.8495 1860.9205 113.1123 -212949.7714 18085.2260 0.0000 0.0000 34251.6597 -156092.3242 296.5192 -190343.9839 -156002.2759 298.2469 39.5547 72.2698 560942.4020 5.8371 5.8914 PRESSURE: 6312000 -63.8552 -40.8129 51.9086 -40.814 278.168 64.0773 51.9084 64.0791 -140.482 GPRESSURE: 6312000 -21.2522 -38.4127 47.3926 -54.0642 243.809 35.8701 34.9253 22.3281 -45.5623 PRESSAVG: 6312000 -7.64567 -13.8678 17.155 -13.8679 4.86807 20.7025 17.155 20.7025 33.1709 GPRESSAVG: 6312000 -7.69443 -14.3154 17.74 -13.7982 4.83376 20.2647 16.4563 20.9651 33.4313 TIMING: 6312000 CPU: 16539.1, 0.00257152/step Wall: 16539.1, 0.00257152/step, 2.63438 hours remaining, 209.101562 MB of memory in use. ENERGY: 6312000 633.2959 1943.2823 1803.5362 110.3305 -213714.0143 18440.6949 0.0000 0.0000 34606.0697 -156176.8048 299.5874 -190782.8745 -156081.3936 298.0950 24.6102 58.9982 561094.9676 10.1311 10.1902 LDB: ============= START OF LOAD BALANCING ============== 16543.2 LDB: ============== END OF LOAD BALANCING =============== 16543.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16543.2 LDB: ============= START OF LOAD BALANCING ============== 16543.4 LDB: Largest compute 5796 load 0.026692 is 22.3% of average load 0.119832 LDB: Average compute 0.001350 is 1.1% of average load 0.119832 LDB: TIME 16543.4 LOAD: AVG 0.119832 MAX 0.167221 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 16543.4 LOAD: AVG 0.119832 MAX 0.167221 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 16543.4 LOAD: AVG 0.119832 MAX 0.167221 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16543.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16543.4 PRESSURE: 6313000 1.83864 -118.369 67.1116 -118.369 115.102 -0.612349 67.1115 -0.612696 -177.533 GPRESSURE: 6313000 38.612 -100.813 -33.5464 -142.588 114.446 -25.8 77.7456 69.0747 -116.01 PRESSAVG: 6313000 -11.2206 22.9539 -7.71885 22.9539 11.0801 -0.422243 -7.71883 -0.422219 0.428628 GPRESSAVG: 6313000 -11.5816 23.8068 -7.60781 22.5004 11.2874 -0.349989 -7.65659 -0.241512 0.601626 TIMING: 6313000 CPU: 16541.7, 0.00258712/step Wall: 16541.7, 0.00258712/step, 2.64964 hours remaining, 209.101562 MB of memory in use. ENERGY: 6313000 655.0654 1929.4653 1832.8718 97.7744 -213177.0757 18266.6689 0.0000 0.0000 34648.8782 -155746.3517 299.9580 -190395.2299 -155654.3317 298.5222 -20.1974 12.3493 562055.3608 0.0960 0.1025 PRESSURE: 6314000 -92.2149 41.5721 49.0164 41.572 -65.5135 27.1949 49.0152 27.1944 12.6013 GPRESSURE: 6314000 -39.489 60.1234 55.576 77.6302 -42.3232 -8.82087 28.5534 -17.458 38.8997 PRESSAVG: 6314000 -18.1194 -14.373 38.895 -14.373 16.198 23.3074 38.895 23.3074 -0.25178 GPRESSAVG: 6314000 -17.9705 -15.2336 38.794 -13.8164 16.292 23.7361 39.2305 22.8994 -0.534791 TIMING: 6314000 CPU: 16544.3, 0.00257887/step Wall: 16544.3, 0.00257887/step, 2.64048 hours remaining, 209.101562 MB of memory in use. ENERGY: 6314000 633.4633 1931.3864 1822.1192 115.8533 -213004.9674 18052.7870 0.0000 0.0000 34601.4330 -155847.9252 299.5473 -190449.3582 -155752.0084 299.1287 -48.3757 -14.3042 562040.0704 -0.7244 -0.7378 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6315000 WRITING COORDINATES TO RESTART FILE AT STEP 6315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6315000 103.964 58.6891 -31.6978 58.6884 -12.3751 131.436 -31.6978 131.437 -342.775 GPRESSURE: 6315000 110.415 61.4736 -84.2913 25.6593 62.8499 79.7723 -19.8545 191.624 -327.311 PRESSAVG: 6315000 34.3353 -0.497794 3.30414 -0.497785 -17.2675 -0.37479 3.30414 -0.374771 -10.5973 GPRESSAVG: 6315000 34.4804 -0.352381 3.17233 -0.896459 -17.2135 -0.544875 2.99566 -0.269755 -10.7581 TIMING: 6315000 CPU: 16546.9, 0.0025837/step Wall: 16546.9, 0.0025837/step, 2.6447 hours remaining, 209.101562 MB of memory in use. ENERGY: 6315000 646.5383 1883.1258 1835.0262 114.0156 -212907.2255 18059.1393 0.0000 0.0000 34638.2147 -155731.1655 299.8657 -190369.3802 -155643.6109 298.8963 -83.7285 -51.3487 561631.5150 2.1568 2.1696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6315000 WRITING VELOCITIES TO RESTART FILE AT STEP 6315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6316000 152.54 27.8442 -27.8953 27.8448 -62.2851 -82.1458 -27.8953 -82.1457 41.4424 GPRESSURE: 6316000 182.762 -20.2164 -117.913 103.368 -28.4266 -85.1814 -111.072 -4.71312 79.0394 PRESSAVG: 6316000 -9.5769 -3.47216 -28.6252 -3.47217 22.9206 -11.931 -28.6252 -11.9309 -5.58449 GPRESSAVG: 6316000 -9.43126 -3.21882 -28.8809 -3.51103 22.8569 -11.8693 -28.5908 -11.9383 -5.48793 TIMING: 6316000 CPU: 16549.5, 0.00258324/step Wall: 16549.5, 0.00258324/step, 2.64352 hours remaining, 209.101562 MB of memory in use. ENERGY: 6316000 591.3823 1903.0451 1789.5883 99.0193 -212715.0313 18141.7544 0.0000 0.0000 34729.6057 -155460.6361 300.6569 -190190.2418 -155361.2095 299.6233 43.8991 77.7915 561685.1770 2.5864 2.6459 LDB: ============= START OF LOAD BALANCING ============== 16553.5 LDB: ============== END OF LOAD BALANCING =============== 16553.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16553.5 LDB: ============= START OF LOAD BALANCING ============== 16553.8 LDB: Largest compute 5796 load 0.027790 is 23.2% of average load 0.119754 LDB: Average compute 0.001357 is 1.1% of average load 0.119754 LDB: TIME 16553.8 LOAD: AVG 0.119754 MAX 0.167882 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 16553.8 LOAD: AVG 0.119754 MAX 0.167882 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 16553.8 LOAD: AVG 0.119754 MAX 0.167882 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16553.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16553.8 PRESSURE: 6317000 79.3465 102.044 -20.8741 102.044 40.6588 160.209 -20.8743 160.21 -63.788 GPRESSURE: 6317000 109.223 66.2512 -56.9753 119.202 81.1435 138.057 -57.676 56.4898 -29.1118 PRESSAVG: 6317000 -1.4684 6.69524 -12.6862 6.69522 6.87639 -8.10828 -12.6863 -8.10825 -10.1856 GPRESSAVG: 6317000 -1.40242 6.52045 -12.7503 6.56594 6.83103 -8.20664 -12.8916 -7.9502 -10.0607 TIMING: 6317000 CPU: 16552.1, 0.00258941/step Wall: 16552.1, 0.00258941/step, 2.64911 hours remaining, 209.160156 MB of memory in use. ENERGY: 6317000 679.0081 1916.5369 1819.2764 102.7394 -213097.2919 18342.2763 0.0000 0.0000 34455.2897 -155782.1651 298.2821 -190237.4548 -155681.5141 299.6620 18.7391 53.7515 561607.2648 -1.5925 -1.5440 PRESSURE: 6318000 -18.8108 -178.292 123.952 -178.293 -97.0539 -179.192 123.952 -179.19 154.778 GPRESSURE: 6318000 36.2136 -197.306 58.5207 -88.7505 -104.814 -205.269 170.717 -134.104 212.587 PRESSAVG: 6318000 -46.4322 -15.1856 13.3077 -15.1856 56.8861 5.86686 13.3077 5.86686 5.77346 GPRESSAVG: 6318000 -46.2203 -15.0319 13.7248 -15.0584 56.7471 6.02369 13.4684 5.60076 5.64437 TIMING: 6318000 CPU: 16554.6, 0.00257235/step Wall: 16554.6, 0.00257235/step, 2.63094 hours remaining, 209.160156 MB of memory in use. ENERGY: 6318000 656.2774 1934.4651 1824.3925 109.8525 -212782.9046 18111.2663 0.0000 0.0000 34644.1433 -155502.5075 299.9170 -190146.6509 -155407.8091 299.4874 12.9710 47.9956 563087.4168 5.4091 5.3904 PRESSURE: 6319000 -78.6156 -31.9333 127.649 -31.9326 62.5543 144.085 127.648 144.086 -253.434 GPRESSURE: 6319000 -47.1286 -79.223 191.445 96.7112 133.164 139.802 81.305 175.623 -251.44 PRESSAVG: 6319000 -31.1509 -10.6362 -4.29058 -10.6363 67.2678 3.90359 -4.29064 3.90357 -28.7862 GPRESSAVG: 6319000 -31.4004 -10.6068 -4.63904 -10.1738 67.5591 3.99298 -3.91361 3.51916 -28.8262 TIMING: 6319000 CPU: 16557.2, 0.00257666/step Wall: 16557.2, 0.00257666/step, 2.63463 hours remaining, 209.160156 MB of memory in use. ENERGY: 6319000 662.0521 1907.3340 1820.5790 110.0823 -212938.5955 18138.3987 0.0000 0.0000 34371.0678 -155929.0815 297.5530 -190300.1494 -155831.2785 299.1932 -89.8319 -55.1350 561285.5496 2.4436 2.4442 PRESSURE: 6320000 -279.29 -118.712 57.069 -118.712 -6.90891 155.559 57.0693 155.559 -167.085 GPRESSURE: 6320000 -215.99 -118.515 25.5285 -182.735 -10.8025 130.294 159.082 182.403 -120.003 PRESSAVG: 6320000 10.6501 33.0716 23.604 33.0716 -21.5342 19.0757 23.6041 19.0757 27.5719 GPRESSAVG: 6320000 10.8778 33.4091 23.2756 32.4431 -21.5989 18.747 23.7737 19.5634 27.2753 TIMING: 6320000 CPU: 16559.8, 0.00257142/step Wall: 16559.8, 0.00257142/step, 2.62856 hours remaining, 209.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6320000 666.8838 1850.2743 1801.4987 108.6978 -212867.7656 18129.5321 0.0000 0.0000 34658.2736 -155652.6053 300.0393 -190310.8789 -155558.4610 299.4309 -151.0946 -115.5984 561829.9848 5.5626 5.5181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6320000 WRITING COORDINATES TO RESTART FILE AT STEP 6320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16564 LDB: ============== END OF LOAD BALANCING =============== 16564 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16564 LDB: ============= START OF LOAD BALANCING ============== 16564.2 LDB: Largest compute 5796 load 0.026845 is 22.4% of average load 0.119806 LDB: Average compute 0.001361 is 1.1% of average load 0.119806 LDB: TIME 16564.2 LOAD: AVG 0.119806 MAX 0.166719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 16564.2 LOAD: AVG 0.119806 MAX 0.166719 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 16564.2 LOAD: AVG 0.119806 MAX 0.166719 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16564.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16564.2 PRESSURE: 6321000 13.4178 -118.786 4.03247 -118.786 18.4975 -67.9484 4.03204 -67.9493 -389.945 GPRESSURE: 6321000 20.8085 -105.03 33.5219 -189.08 50.1942 -67.796 -22.3984 -37.4522 -338.817 PRESSAVG: 6321000 2.10374 -1.86344 24.6729 -1.86344 0.420714 37.0862 24.6729 37.0861 12.4015 GPRESSAVG: 6321000 2.03019 -2.20834 24.8142 -1.47757 0.527732 37.1938 24.7448 37.0078 12.4834 TIMING: 6321000 CPU: 16562.5, 0.00273503/step Wall: 16562.5, 0.00273503/step, 2.79505 hours remaining, 209.101562 MB of memory in use. ENERGY: 6321000 619.0547 1887.6734 1826.8305 106.9080 -212707.9444 17829.1102 0.0000 0.0000 34693.5275 -155744.8402 300.3445 -190438.3676 -155651.9820 299.7057 -119.3432 -89.2715 560918.4218 4.9753 5.0138 PRESSURE: 6322000 -264.684 8.55251 -32.2259 8.55295 -16.5749 -5.41357 -32.2265 -5.41444 -43.1095 GPRESSURE: 6322000 -304.447 43.7981 -68.626 -6.28846 37.4211 -15.6358 -1.10084 106.033 44.2091 PRESSAVG: 6322000 31.8759 17.6596 3.96676 17.6596 -26.1151 -16.9613 3.96675 -16.9613 3.49777 GPRESSAVG: 6322000 31.928 17.6737 4.02332 17.8247 -26.1646 -17.1297 3.30181 -16.9877 3.3969 TIMING: 6322000 CPU: 16565.1, 0.00257142/step Wall: 16565.1, 0.00257142/step, 2.62714 hours remaining, 209.101562 MB of memory in use. ENERGY: 6322000 629.3119 1841.4483 1801.6476 108.6949 -213061.4220 18258.3448 0.0000 0.0000 34697.8787 -155724.0957 300.3822 -190421.9745 -155622.0104 299.4700 -108.1227 -74.2723 564274.0665 3.0862 3.0534 PRESSURE: 6323000 -64.5307 -12.4045 27.9569 -12.4041 60.4144 25.7715 27.9573 25.7715 -348.221 GPRESSURE: 6323000 -73.3888 22.2777 87.013 -55.5144 130.899 19.7281 21.0994 101.578 -311.072 PRESSAVG: 6323000 6.65968 35.9962 -26.4877 35.9962 -2.9433 37.947 -26.4877 37.947 2.20204 GPRESSAVG: 6323000 6.28197 35.8911 -26.7363 35.5183 -2.9455 38.1345 -26.5059 38.2597 2.31715 TIMING: 6323000 CPU: 16567.7, 0.00257368/step Wall: 16567.7, 0.00257368/step, 2.62873 hours remaining, 209.101562 MB of memory in use. ENERGY: 6323000 653.6467 1910.5506 1820.0521 96.9817 -212694.9857 17984.6253 0.0000 0.0000 34596.9781 -155632.1510 299.5087 -190229.1292 -155546.6894 299.3267 -117.4458 -84.5207 562577.7208 1.9728 1.8845 PRESSURE: 6324000 103.316 -9.93232 -83.8146 -9.93243 -71.5324 174.256 -83.815 174.256 -193.047 GPRESSURE: 6324000 148.467 90.4233 -133.366 -92.9276 14.8844 74.8407 -143.452 83.1185 -206.304 PRESSAVG: 6324000 26.0826 18.8079 7.79765 18.8079 33.7072 -17.6078 7.79766 -17.6078 -60.0765 GPRESSAVG: 6324000 26.1848 19.1116 8.00525 19.4113 33.8323 -17.4086 7.54191 -18.246 -60.3011 TIMING: 6324000 CPU: 16570.2, 0.0025704/step Wall: 16570.2, 0.0025704/step, 2.62466 hours remaining, 209.101562 MB of memory in use. ENERGY: 6324000 653.3843 1925.5831 1821.0030 114.9763 -212776.5979 18165.2096 0.0000 0.0000 34678.2033 -155418.2383 300.2119 -190096.4416 -155319.7684 300.1880 -53.7544 -14.3177 562651.3859 -0.0956 -0.0946 LDB: ============= START OF LOAD BALANCING ============== 16574.3 LDB: ============== END OF LOAD BALANCING =============== 16574.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16574.3 LDB: ============= START OF LOAD BALANCING ============== 16574.5 LDB: Largest compute 5796 load 0.027686 is 23.1% of average load 0.119802 LDB: Average compute 0.001362 is 1.1% of average load 0.119802 LDB: TIME 16574.5 LOAD: AVG 0.119802 MAX 0.165305 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 16574.5 LOAD: AVG 0.119802 MAX 0.165305 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: TIME 16574.5 LOAD: AVG 0.119802 MAX 0.165305 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16574.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16574.5 PRESSURE: 6325000 7.60146 -197.449 90.0681 -197.447 135.965 201.302 90.0664 201.304 -200.422 GPRESSURE: 6325000 51.5404 -286.971 60.9912 -87.8729 180.023 132.105 198.382 269.008 -204.486 PRESSAVG: 6325000 -11.7365 7.52833 -0.266074 7.52832 4.70879 -12.6554 -0.266076 -12.6554 -4.22207 GPRESSAVG: 6325000 -11.5651 7.59238 -0.472712 7.0221 4.57151 -12.7736 0.0719443 -12.4333 -4.0539 TIMING: 6325000 CPU: 16572.8, 0.00258533/step Wall: 16572.8, 0.00258533/step, 2.63919 hours remaining, 208.589844 MB of memory in use. ENERGY: 6325000 621.5624 1895.5559 1814.4538 109.0345 -212881.3009 18103.9414 0.0000 0.0000 34800.9464 -155535.8066 301.2745 -190336.7530 -155438.4462 300.0728 -18.9519 9.0257 563315.8116 -3.7499 -3.6825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6325000 WRITING COORDINATES TO RESTART FILE AT STEP 6325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6326000 -186.672 137.436 -79.3685 137.436 37.6532 -7.43304 -79.3677 -7.4355 -197.18 GPRESSURE: 6326000 -146.671 195.176 16.0952 45.9499 78.0343 50.4893 -56.512 -6.61899 -163.408 PRESSAVG: 6326000 -13.7319 8.7654 2.54927 8.76542 1.98981 32.2999 2.54925 32.2999 10.0042 GPRESSAVG: 6326000 -13.83 8.87082 2.4645 8.81237 1.8611 31.965 2.66033 33.0578 10.1727 TIMING: 6326000 CPU: 16575.4, 0.0026126/step Wall: 16575.4, 0.0026126/step, 2.6663 hours remaining, 208.792969 MB of memory in use. ENERGY: 6326000 634.1210 1900.2495 1844.4148 99.8162 -212506.9619 17839.1508 0.0000 0.0000 34736.2525 -155452.9572 300.7144 -190189.2097 -155352.4436 300.1431 -115.3995 -77.3480 561992.3676 -0.5793 -0.5987 PRESSURE: 6327000 250.543 -22.3902 -84.4113 -22.3898 -7.78969 -23.5352 -84.4126 -23.5345 48.4498 GPRESSURE: 6327000 288.48 2.0455 -90.9547 -96.656 -25.6896 -10.5496 -125.242 -28.5704 122.645 PRESSAVG: 6327000 12.7863 32.8593 -28.177 32.8592 -6.72909 26.6421 -28.177 26.6421 -20.6232 GPRESSAVG: 6327000 12.9034 32.638 -27.6635 32.6493 -6.71344 26.8084 -28.7545 26.0265 -20.9248 TIMING: 6327000 CPU: 16578, 0.00256973/step Wall: 16578, 0.00256973/step, 2.62183 hours remaining, 208.792969 MB of memory in use. ENERGY: 6327000 617.8790 1853.9141 1822.5671 93.5889 -212762.2283 18048.3218 0.0000 0.0000 34615.5444 -155710.4130 299.6694 -190325.9573 -155615.0933 299.4502 97.0678 128.4787 561200.4306 -4.8553 -4.9116 PRESSURE: 6328000 -311.237 6.13926 -62.736 6.13913 145.053 38.682 -62.7365 38.6806 -179.336 GPRESSURE: 6328000 -274.194 -0.248249 -7.21181 64.8685 151.843 59.5652 -68.788 -8.62441 -126.309 PRESSAVG: 6328000 -38.4774 10.0962 23.235 10.0961 1.19952 -12.2234 23.235 -12.2234 43.3799 GPRESSAVG: 6328000 -38.5212 9.81759 23.2775 10.3234 1.21022 -12.2274 23.258 -11.9697 43.6383 TIMING: 6328000 CPU: 16580.6, 0.00257333/step Wall: 16580.6, 0.00257333/step, 2.6248 hours remaining, 208.792969 MB of memory in use. ENERGY: 6328000 619.9131 1844.9017 1819.1635 95.4344 -212673.2249 17886.2281 0.0000 0.0000 34555.8998 -155851.6844 299.1531 -190407.5842 -155757.9305 298.7692 -115.1737 -82.8866 562730.7810 2.0340 2.1091 LDB: ============= START OF LOAD BALANCING ============== 16584.6 LDB: ============== END OF LOAD BALANCING =============== 16584.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16584.6 LDB: ============= START OF LOAD BALANCING ============== 16584.9 LDB: Largest compute 5796 load 0.027441 is 22.9% of average load 0.119799 LDB: Average compute 0.001359 is 1.1% of average load 0.119799 LDB: TIME 16584.9 LOAD: AVG 0.119799 MAX 0.164666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 16584.9 LOAD: AVG 0.119799 MAX 0.164666 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 16584.9 LOAD: AVG 0.119799 MAX 0.164666 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16584.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16584.9 PRESSURE: 6329000 -178.347 -99.4633 -16.0639 -99.4636 117.575 -59.1976 -16.0646 -59.1984 -199.685 GPRESSURE: 6329000 -109.356 -143.307 -37.3998 -112.158 152.983 -95.554 -108.906 -43.0482 -189.957 PRESSAVG: 6329000 -35.5819 -22.4609 -17.8483 -22.4608 18.8153 3.69604 -17.8483 3.69597 7.25306 GPRESSAVG: 6329000 -35.6749 -22.6435 -18.2083 -22.109 18.8161 3.73251 -17.5256 3.34139 7.48855 TIMING: 6329000 CPU: 16583.2, 0.00258688/step Wall: 16583.2, 0.00258688/step, 2.6379 hours remaining, 209.101562 MB of memory in use. ENERGY: 6329000 616.2252 1888.3808 1819.9721 106.3097 -212985.8261 18071.3542 0.0000 0.0000 34468.4057 -156015.1784 298.3956 -190483.5841 -155917.3012 299.0714 -86.8192 -48.7766 561937.2020 -3.1712 -3.1234 PRESSURE: 6330000 -165.922 2.26161 -14.8372 2.26265 -265.95 58.7812 -14.8371 58.781 96.8139 GPRESSURE: 6330000 -121.564 -28.6408 77.9363 -48.2079 -209.716 125.929 0.686556 59.8502 107.225 PRESSAVG: 6330000 7.64777 27.5113 -55.196 27.5113 -16.3763 33.3964 -55.196 33.3965 0.68557 GPRESSAVG: 6330000 7.83586 27.7572 -55.0051 27.3675 -16.0722 33.6338 -55.0629 33.6668 0.255114 TIMING: 6330000 CPU: 16585.7, 0.00257063/step Wall: 16585.7, 0.00257063/step, 2.62061 hours remaining, 209.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6330000 632.7432 1833.0004 1841.2589 110.6904 -213103.0619 18174.3208 0.0000 0.0000 34473.6424 -156037.4059 298.4410 -190511.0483 -155943.0226 298.0344 -111.6858 -74.6854 562337.4305 -2.6810 -2.6604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6330000 WRITING COORDINATES TO RESTART FILE AT STEP 6330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6331000 -186.482 -61.4347 -10.3118 -61.4354 0.400165 -70.0352 -10.3109 -70.0365 183.307 GPRESSURE: 6331000 -180.801 -101.179 -41.9563 -75.2822 50.8331 -43.9043 12.1022 -52.2218 221.963 PRESSAVG: 6331000 25.4699 -23.6409 -12.989 -23.641 -12.3487 0.0437095 -12.9889 0.0437589 -1.91711 GPRESSAVG: 6331000 25.4212 -23.6169 -12.3242 -23.6365 -12.5172 -0.172678 -13.366 -0.0291546 -1.71496 TIMING: 6331000 CPU: 16588.3, 0.00258892/step Wall: 16588.3, 0.00258892/step, 2.63854 hours remaining, 209.304688 MB of memory in use. ENERGY: 6331000 657.6501 1809.7853 1826.0774 108.6076 -212882.1068 18249.0356 0.0000 0.0000 34472.2802 -155758.6708 298.4292 -190230.9510 -155659.4651 298.7532 -0.9249 30.6652 562593.4402 3.7347 3.7297 PRESSURE: 6332000 -279.982 89.1673 107.767 89.1677 -10.0262 -117.013 107.765 -117.012 -97.9889 GPRESSURE: 6332000 -238.674 88.0532 56.1729 100.575 1.70422 -52.8167 106.64 -152.293 -47.1041 PRESSAVG: 6332000 -21.971 32.7761 1.70524 32.7761 1.38287 -3.65918 1.70522 -3.65921 17.6373 GPRESSAVG: 6332000 -21.7303 33.1957 1.76434 32.9626 1.57232 -3.45216 1.59684 -3.58287 17.1464 TIMING: 6332000 CPU: 16590.9, 0.00257563/step Wall: 16590.9, 0.00257563/step, 2.62428 hours remaining, 209.304688 MB of memory in use. ENERGY: 6332000 643.8476 1854.4329 1816.6096 102.0433 -212718.7069 18079.5418 0.0000 0.0000 34670.1080 -155552.1237 300.1418 -190222.2316 -155448.3650 299.2762 -129.3325 -94.6912 562979.9610 -0.9836 -1.0039 LDB: ============= START OF LOAD BALANCING ============== 16594.9 LDB: ============== END OF LOAD BALANCING =============== 16594.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16594.9 LDB: ============= START OF LOAD BALANCING ============== 16595.2 LDB: Largest compute 5796 load 0.026249 is 21.9% of average load 0.119828 LDB: Average compute 0.001357 is 1.1% of average load 0.119828 LDB: TIME 16595.2 LOAD: AVG 0.119828 MAX 0.167437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16595.2 LOAD: AVG 0.119828 MAX 0.167437 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: TIME 16595.2 LOAD: AVG 0.119828 MAX 0.167437 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16595.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16595.2 PRESSURE: 6333000 -162.81 -306.6 44.2286 -306.601 -202.16 -31.892 44.2282 -31.8936 -328.57 GPRESSURE: 6333000 -156.08 -279.901 15.181 -293.69 -187.015 21.3933 25.1955 -71.7056 -252.242 PRESSAVG: 6333000 4.57993 -27.9104 29.1717 -27.9104 -1.1311 19.9081 29.1717 19.9081 -4.81845 GPRESSAVG: 6333000 4.64532 -28.2339 28.6106 -27.7731 -0.98054 19.4762 29.8661 19.8568 -4.71645 TIMING: 6333000 CPU: 16593.5, 0.00258294/step Wall: 16593.5, 0.00258294/step, 2.63101 hours remaining, 209.101562 MB of memory in use. ENERGY: 6333000 650.8199 1915.3999 1835.5591 104.6261 -212535.5299 17905.8019 0.0000 0.0000 34637.8241 -155485.4988 299.8623 -190123.3229 -155386.0280 299.3246 -231.1800 -198.4456 563408.1700 -0.4565 -0.3506 PRESSURE: 6334000 -72.3598 -6.80478 19.5101 -6.80386 -322.118 26.5423 19.5095 26.5416 38.4199 GPRESSURE: 6334000 -37.8454 7.72735 -55.5238 -40.141 -243.234 42.9483 75.9517 122.484 25.1763 PRESSAVG: 6334000 47.4732 -21.6229 -13.2414 -21.6229 -24.6372 23.6511 -13.2413 23.6512 -11.6812 GPRESSAVG: 6334000 47.3813 -21.3826 -13.0423 -21.6415 -24.7402 23.866 -13.3313 23.615 -11.428 TIMING: 6334000 CPU: 16596.1, 0.00257444/step Wall: 16596.1, 0.00257444/step, 2.62164 hours remaining, 209.101562 MB of memory in use. ENERGY: 6334000 635.9086 1901.0729 1822.9155 102.0846 -212336.0846 17968.4600 0.0000 0.0000 34534.3102 -155371.3329 298.9662 -189905.6431 -155278.3284 299.7817 -118.6858 -85.3010 565205.5947 3.7182 3.7377 PRESSURE: 6335000 24.9239 -82.5185 26.7294 -82.5189 -32.2149 -88.9671 26.7285 -88.9688 -149.163 GPRESSURE: 6335000 -6.46279 -41.9968 84.7413 -69.089 9.21898 -162.087 -9.55597 -87.1663 -66.2484 PRESSAVG: 6335000 2.36085 -15.4876 11.3324 -15.4875 33.413 22.925 11.3324 22.9251 -17.7203 GPRESSAVG: 6335000 2.18079 -15.4421 11.131 -15.5626 33.2432 22.821 11.5574 22.8201 -17.4816 TIMING: 6335000 CPU: 16598.6, 0.00257535/step Wall: 16598.6, 0.00257535/step, 2.62185 hours remaining, 209.101562 MB of memory in use. ENERGY: 6335000 651.2721 1918.6174 1800.4256 100.9704 -212622.5859 18049.2659 0.0000 0.0000 34777.7813 -155324.2532 301.0739 -190102.0345 -155229.0421 299.7547 -52.1514 -21.1641 562533.8750 6.0178 5.9808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6335000 WRITING COORDINATES TO RESTART FILE AT STEP 6335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6336000 -171.315 -70.8217 79.827 -70.824 -59.4711 -118.814 79.8266 -118.815 -287.325 GPRESSURE: 6336000 -88.0609 -91.5153 91.1367 -10.1935 -43.8324 -182.33 36.6208 -142.496 -277.214 PRESSAVG: 6336000 9.05816 -25.58 13.6263 -25.58 -18.9932 -11.6183 13.6263 -11.6183 16.6309 GPRESSAVG: 6336000 8.97252 -25.6153 13.6148 -25.3231 -18.973 -11.4993 13.6203 -11.3959 16.6499 TIMING: 6336000 CPU: 16602.5, 0.00383712/step Wall: 16602.5, 0.00383712/step, 3.90533 hours remaining, 209.101562 MB of memory in use. ENERGY: 6336000 622.3847 1920.6903 1834.4834 108.1733 -213003.7963 17952.7537 0.0000 0.0000 34680.4903 -155884.8206 300.2317 -190565.3109 -155797.3312 299.3427 -172.7036 -136.3690 563022.9986 2.2319 2.2165 LDB: ============= START OF LOAD BALANCING ============== 16606.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16606.5 LDB: =============== DONE WITH MIGRATION ================ 16606.5 LDB: ============= START OF LOAD BALANCING ============== 16606.7 LDB: Largest compute 5796 load 0.026642 is 22.2% of average load 0.119830 LDB: Average compute 0.001349 is 1.1% of average load 0.119830 LDB: TIME 16606.8 LOAD: AVG 0.11983 MAX 0.168006 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 16606.8 LOAD: AVG 0.11983 MAX 0.168006 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: TIME 16606.8 LOAD: AVG 0.11983 MAX 0.168006 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: ============== END OF LOAD BALANCING =============== 16606.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16606.8 PRESSURE: 6337000 -29.889 64.6731 115.839 64.673 -56.0924 -197.398 115.84 -197.399 153.679 GPRESSURE: 6337000 53.4639 98.2577 75.2198 6.1242 -7.6596 -218.074 53.3906 -171.279 112.262 PRESSAVG: 6337000 22.0741 5.97083 13.607 5.97082 18.7516 -0.436549 13.6071 -0.436527 -33.4355 GPRESSAVG: 6337000 22.3824 5.87885 13.4833 5.57902 18.528 -0.722905 13.641 -0.94289 -33.4677 TIMING: 6337000 CPU: 16605.1, 0.00258199/step Wall: 16605.1, 0.00258199/step, 2.62718 hours remaining, 209.871094 MB of memory in use. ENERGY: 6337000 664.8381 1932.4628 1843.3645 109.5981 -213567.7291 18490.4350 0.0000 0.0000 34457.9504 -156069.0802 298.3051 -190527.0306 -155974.9504 299.2976 22.5658 52.6887 560640.0119 2.4634 2.4809 PRESSURE: 6338000 -129.121 106.655 0.0370925 106.656 121.181 -39.8323 0.0385011 -39.8314 -5.91621 GPRESSURE: 6338000 -111.785 74.6726 -19.8852 75.0577 116.364 -117.282 -5.53951 33.4155 96.9859 PRESSAVG: 6338000 1.07347 33.9048 30.0089 33.9048 17.1091 9.87786 30.0088 9.87783 -1.49923 GPRESSAVG: 6338000 1.17217 33.5979 30.1737 33.964 17.2849 9.919 30.0698 10.2608 -1.73615 TIMING: 6338000 CPU: 16607.6, 0.00256914/step Wall: 16607.6, 0.00256914/step, 2.61338 hours remaining, 209.871094 MB of memory in use. ENERGY: 6338000 646.2818 1878.6728 1788.9315 107.8865 -213288.2966 18233.8824 0.0000 0.0000 34565.1763 -156067.4652 299.2334 -190632.6415 -155974.6201 298.0939 -4.6186 33.8551 561731.0690 5.5611 5.5736 PRESSURE: 6339000 81.789 38.5583 138.188 38.5574 -310.127 -17.5808 138.188 -17.5817 140.621 GPRESSURE: 6339000 67.3281 105.279 90.808 -35.2246 -234.334 -25.9692 153.611 -34.8267 176.501 PRESSAVG: 6339000 28.0795 -20.2088 -0.84534 -20.2088 -29.7112 16.3107 -0.845302 16.3107 17.0258 GPRESSAVG: 6339000 27.9828 -20.2888 -0.899382 -19.9741 -29.5881 16.4129 -0.599386 15.869 16.9235 TIMING: 6339000 CPU: 16610.2, 0.00256513/step Wall: 16610.2, 0.00256513/step, 2.60859 hours remaining, 209.871094 MB of memory in use. ENERGY: 6339000 668.6194 1895.8514 1841.2969 105.3136 -213047.1031 18107.1241 0.0000 0.0000 34301.0688 -156127.8290 296.9470 -190428.8978 -156036.0663 298.0549 -29.2391 3.1651 561564.9458 5.1314 5.1061 PRESSURE: 6340000 355.623 100.872 -55.5138 100.873 30.9092 174.471 -55.5146 174.47 160.536 GPRESSURE: 6340000 348.499 101.516 -18.5095 89.4334 146.961 206.862 -113.671 145.887 144.546 PRESSAVG: 6340000 18.9992 -8.67465 -6.81166 -8.67464 4.5144 16.0318 -6.81165 16.0318 0.0709166 GPRESSAVG: 6340000 19.1421 -8.84041 -6.65989 -8.74771 4.37784 16.1581 -7.47084 16.3391 -0.0399396 TIMING: 6340000 CPU: 16612.8, 0.00258003/step Wall: 16612.8, 0.00258003/step, 2.62303 hours remaining, 209.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6340000 674.9614 1831.0580 1839.2755 97.5769 -212988.4906 18485.1765 0.0000 0.0000 34489.5553 -155570.8870 298.5787 -190060.4424 -155474.8687 298.8850 182.3561 213.3353 562839.1427 7.8615 7.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6340000 WRITING COORDINATES TO RESTART FILE AT STEP 6340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16616.8 LDB: ============== END OF LOAD BALANCING =============== 16616.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16616.8 LDB: ============= START OF LOAD BALANCING ============== 16617.1 LDB: Largest compute 5796 load 0.026622 is 22.2% of average load 0.119782 LDB: Average compute 0.001355 is 1.1% of average load 0.119782 LDB: TIME 16617.1 LOAD: AVG 0.119782 MAX 0.1672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.738 MB LDB: TIME 16617.1 LOAD: AVG 0.119782 MAX 0.1672 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: TIME 16617.1 LOAD: AVG 0.119782 MAX 0.1672 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: ============== END OF LOAD BALANCING =============== 16617.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16617.1 PRESSURE: 6341000 3.19413 111.031 49.4369 111.031 -311.606 -54.9883 49.437 -54.9873 -102.885 GPRESSURE: 6341000 44.3937 64.4145 63.0208 108.288 -240.599 -66.3132 1.54233 0.887385 -113.313 PRESSAVG: 6341000 -12.6515 -14.5567 -12.9225 -14.5567 3.00089 -28.5471 -12.9225 -28.5471 -4.78116 GPRESSAVG: 6341000 -12.8033 -14.3337 -13.3838 -14.7133 3.09956 -28.3788 -12.6499 -28.4668 -4.63468 TIMING: 6341000 CPU: 16615.4, 0.0026275/step Wall: 16615.4, 0.0026275/step, 2.67056 hours remaining, 208.589844 MB of memory in use. ENERGY: 6341000 673.4401 1908.3856 1835.6859 101.2780 -212768.2992 18218.3851 0.0000 0.0000 34724.5688 -155306.5557 300.6133 -190031.1245 -155210.6308 299.7322 -137.0989 -103.1729 564498.5288 -4.8106 -4.7795 PRESSURE: 6342000 -129.543 65.096 -12.5632 65.0958 -306.876 59.8749 -12.5639 59.8758 -80.6205 GPRESSURE: 6342000 -117.695 118.62 38.3091 62.2101 -255.133 145.045 44.3416 79.8275 -53.901 PRESSAVG: 6342000 2.95872 6.73502 -6.31938 6.73504 2.94078 10.4479 -6.3194 10.4479 19.5044 GPRESSAVG: 6342000 3.04426 6.55245 -5.86575 6.96924 2.85594 10.5412 -6.41165 10.4752 19.3913 TIMING: 6342000 CPU: 16618, 0.00257718/step Wall: 16618, 0.00257718/step, 2.6187 hours remaining, 208.792969 MB of memory in use. ENERGY: 6342000 658.6546 1930.4115 1824.0116 114.8416 -212217.8217 17751.4947 0.0000 0.0000 34582.4323 -155355.9755 299.3828 -189938.4078 -155270.4248 300.1087 -172.3465 -142.2431 562745.0197 8.4680 8.4305 PRESSURE: 6343000 127.642 -0.43589 -24.2493 -0.437475 -12.6895 -22.7158 -24.2499 -22.7169 89.1577 GPRESSURE: 6343000 136.311 -18.3605 -27.1308 -15.0697 24.5585 -59.2285 -11.4782 -33.2122 147.086 PRESSAVG: 6343000 11.8669 52.9314 -5.33616 52.9314 -17.2879 3.49552 -5.33615 3.49552 6.24206 GPRESSAVG: 6343000 11.628 52.9469 -5.71055 53.006 -17.344 3.38599 -5.65617 3.71353 6.49024 TIMING: 6343000 CPU: 16620.5, 0.00257565/step Wall: 16620.5, 0.00257565/step, 2.61644 hours remaining, 208.792969 MB of memory in use. ENERGY: 6343000 631.5640 1882.5246 1834.3246 105.5176 -212731.2825 18182.9968 0.0000 0.0000 34497.3376 -155597.0174 298.6461 -190094.3550 -155505.6455 300.2565 68.0368 102.6519 561643.2472 0.2737 0.2581 PRESSURE: 6344000 24.8827 -80.8934 143.7 -80.8937 24.5975 -88.6263 143.699 -88.6266 -187.474 GPRESSURE: 6344000 97.3974 -148.523 121.61 -119.63 41.4644 -88.6004 130.129 -51.0118 -198.004 PRESSAVG: 6344000 8.37213 -7.86252 24.3642 -7.86254 7.35586 3.47986 24.3642 3.47982 -6.51137 GPRESSAVG: 6344000 8.21297 -7.85148 24.5582 -7.89069 7.20382 3.39115 23.9843 3.0741 -6.49559 TIMING: 6344000 CPU: 16623.1, 0.00256848/step Wall: 16623.1, 0.00256848/step, 2.60843 hours remaining, 208.792969 MB of memory in use. ENERGY: 6344000 650.8125 1843.7028 1816.4547 115.8705 -212751.1581 18168.3207 0.0000 0.0000 34283.5299 -155872.4671 296.7952 -190155.9970 -155780.7890 299.2901 -45.9978 -19.7142 562877.2856 3.0722 2.9737 LDB: ============= START OF LOAD BALANCING ============== 16627.1 LDB: ============== END OF LOAD BALANCING =============== 16627.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16627.1 LDB: ============= START OF LOAD BALANCING ============== 16627.4 LDB: Largest compute 5796 load 0.027356 is 22.8% of average load 0.119819 LDB: Average compute 0.001359 is 1.1% of average load 0.119819 LDB: TIME 16627.4 LOAD: AVG 0.119819 MAX 0.166921 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16627.4 LOAD: AVG 0.119819 MAX 0.166921 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 16627.4 LOAD: AVG 0.119819 MAX 0.166921 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: ============== END OF LOAD BALANCING =============== 16627.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16627.4 PRESSURE: 6345000 246.312 40.2425 110.162 40.2428 163.548 62.8556 110.163 62.8545 -87.2748 GPRESSURE: 6345000 249.931 -55.1277 140.374 97.4656 236.999 61.4164 42.3479 93.147 -65.4586 PRESSAVG: 6345000 14.0743 -10.2975 29.5196 -10.2975 -5.1396 9.1179 29.5196 9.11793 16.596 GPRESSAVG: 6345000 14.165 -10.4642 29.4167 -10.4545 -4.91203 9.36116 29.5881 9.2491 16.3016 TIMING: 6345000 CPU: 16625.7, 0.00259575/step Wall: 16625.7, 0.00259575/step, 2.63541 hours remaining, 209.359375 MB of memory in use. ENERGY: 6345000 611.1967 1954.6307 1803.0048 123.1078 -213138.9400 18293.3494 0.0000 0.0000 34482.1521 -155871.4984 298.5146 -190353.6505 -155784.2651 298.8771 107.5285 140.4906 562768.1322 8.5102 8.5182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6345000 WRITING COORDINATES TO RESTART FILE AT STEP 6345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6346000 -89.3059 101.919 133.681 101.92 72.4948 -65.503 133.68 -65.5022 -204.602 GPRESSURE: 6346000 -27.8026 87.0544 82.8293 125.821 104.399 -68.2212 97.4662 -105.797 -182.086 PRESSAVG: 6346000 -16.9698 -2.90174 18.3956 -2.90175 -7.76366 5.74439 18.3956 5.74442 12.9012 GPRESSAVG: 6346000 -17.2995 -2.36638 18.7374 -2.94277 -7.79139 5.44714 18.1045 5.62294 13.2344 TIMING: 6346000 CPU: 16628.3, 0.00261283/step Wall: 16628.3, 0.00261283/step, 2.65202 hours remaining, 209.359375 MB of memory in use. ENERGY: 6346000 643.7272 1871.9488 1807.0731 112.3211 -212784.7699 18112.8886 0.0000 0.0000 34836.5369 -155400.2742 301.5826 -190236.8111 -155305.2284 299.3256 -73.8042 -35.1634 562627.0012 -3.9441 -3.9522 PRESSURE: 6347000 41.8754 62.9452 -128.32 62.9461 -62.2538 -25.8783 -128.32 -25.8792 -205.053 GPRESSURE: 6347000 41.3069 -8.01231 -62.7553 104.636 -56.6449 -35.8424 -63.1114 -81.9108 -118.132 PRESSAVG: 6347000 -21.5312 4.17504 34.1773 4.17501 14.1672 14.6128 34.1773 14.6128 -10.776 GPRESSAVG: 6347000 -21.3888 4.10872 34.218 4.40327 14.0019 14.3445 34.0454 14.9603 -10.8261 TIMING: 6347000 CPU: 16630.9, 0.00256987/step Wall: 16630.9, 0.00256987/step, 2.6077 hours remaining, 209.359375 MB of memory in use. ENERGY: 6347000 638.5532 1866.4526 1827.5124 110.1626 -212869.8384 18199.5834 0.0000 0.0000 34856.8264 -155370.7478 301.7582 -190227.5742 -155277.0595 300.5441 -75.1437 -44.4900 564016.5283 -6.0467 -6.0710 PRESSURE: 6348000 299.304 -24.1146 95.2443 -24.1143 -111.668 -49.8151 95.244 -49.8145 -184.007 GPRESSURE: 6348000 288.935 -75.7755 132.873 -10.9406 -65.973 -57.709 77.5841 -3.85559 -122.898 PRESSAVG: 6348000 6.95811 -20.6464 -12.1854 -20.6464 -16.5382 9.96694 -12.1854 9.9669 26.1229 GPRESSAVG: 6348000 6.81925 -20.773 -12.085 -20.7999 -16.5948 10.2754 -11.8471 9.83231 26.3069 TIMING: 6348000 CPU: 16633.5, 0.00257504/step Wall: 16633.5, 0.00257504/step, 2.61224 hours remaining, 209.359375 MB of memory in use. ENERGY: 6348000 601.1702 1853.2239 1821.7129 110.6282 -212368.6377 17933.4941 0.0000 0.0000 34545.3641 -155503.0442 299.0619 -190048.4083 -155405.1176 299.8827 1.2097 33.3547 563289.6008 5.5143 5.5105 LDB: ============= START OF LOAD BALANCING ============== 16637.5 LDB: ============== END OF LOAD BALANCING =============== 16637.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16637.5 LDB: ============= START OF LOAD BALANCING ============== 16637.8 LDB: Largest compute 5796 load 0.027571 is 23.0% of average load 0.119750 LDB: Average compute 0.001359 is 1.1% of average load 0.119750 LDB: TIME 16637.8 LOAD: AVG 0.11975 MAX 0.167911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 16637.8 LOAD: AVG 0.11975 MAX 0.167911 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: TIME 16637.8 LOAD: AVG 0.11975 MAX 0.167911 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16637.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16637.8 PRESSURE: 6349000 -164.307 -49.101 157.723 -49.1019 -136.697 58.7873 157.724 58.7865 81.1865 GPRESSURE: 6349000 -122.989 -11.3809 211.959 18.4822 -73.6581 27.4522 164.763 51.1987 65.2847 PRESSAVG: 6349000 12.1571 37.1656 -8.31831 37.1656 11.2986 -34.3584 -8.31833 -34.3583 -12.5052 GPRESSAVG: 6349000 12.1643 37.17 -8.07244 37.0375 11.3619 -34.4985 -8.68679 -34.063 -12.838 TIMING: 6349000 CPU: 16636.1, 0.00259445/step Wall: 16636.1, 0.00259445/step, 2.63121 hours remaining, 211.210938 MB of memory in use. ENERGY: 6349000 615.6891 1909.4952 1844.0281 121.1583 -212574.0117 17986.9316 0.0000 0.0000 34576.5235 -155520.1859 299.3316 -190096.7093 -155420.7055 300.0247 -73.2726 -43.7876 562721.0270 3.6501 3.5627 PRESSURE: 6350000 -21.1446 -38.2693 5.5117 -38.27 -60.8353 62.0212 5.51212 62.0224 214.004 GPRESSURE: 6350000 40.2784 -27.6534 32.3208 -19.4586 -17.0966 96.114 50.3041 25.8583 212.113 PRESSAVG: 6350000 -16.0346 20.4974 1.11602 20.4974 2.79675 -26.344 1.11601 -26.3439 3.19885 GPRESSAVG: 6350000 -16.0009 20.5595 0.93645 20.6382 2.5942 -26.7305 1.43172 -26.1982 3.0654 TIMING: 6350000 CPU: 16638.6, 0.00257006/step Wall: 16638.6, 0.00257006/step, 2.60575 hours remaining, 211.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6350000 642.1450 1895.4599 1828.2116 110.8231 -212929.8751 18405.9139 0.0000 0.0000 34366.3655 -155680.9561 297.5123 -190047.3216 -155592.8905 299.8509 44.0082 78.4316 562750.9723 -3.3463 -3.4471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6350000 WRITING COORDINATES TO RESTART FILE AT STEP 6350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6351000 -75.7912 8.5415 31.4097 8.54085 9.72448 66.3706 31.4085 66.3718 17.3351 GPRESSURE: 6351000 -88.6622 34.6627 -5.43841 51.708 52.6901 59.6635 56.1859 110.874 92.2488 PRESSAVG: 6351000 -44.0723 4.95188 -5.66044 4.95181 -4.59197 5.44393 -5.66045 5.4439 35.9882 GPRESSAVG: 6351000 -43.955 4.76646 -5.88661 5.21918 -4.72912 5.64273 -5.67785 5.49064 35.637 TIMING: 6351000 CPU: 16641.3, 0.0026829/step Wall: 16641.3, 0.0026829/step, 2.71942 hours remaining, 211.335938 MB of memory in use. ENERGY: 6351000 622.1705 1858.7313 1796.3511 101.7974 -212745.6658 18189.2641 0.0000 0.0000 34469.3884 -155707.9629 298.4041 -190177.3513 -155612.5395 299.1756 -16.2439 18.7589 562215.9436 -4.2254 -4.3490 PRESSURE: 6352000 2.85387 95.1728 7.52194 95.173 -54.2888 84.3782 7.52323 84.3781 175.884 GPRESSURE: 6352000 52.2764 31.8023 -63.556 109.297 15.1251 166.684 -31.7427 12.7062 148.575 PRESSAVG: 6352000 -26.4297 -4.49985 -16.8859 -4.49986 31.2642 5.31555 -16.8859 5.31555 -3.63936 GPRESSAVG: 6352000 -26.3729 -4.4991 -16.6979 -4.92283 31.175 5.52404 -17.0373 4.96091 -3.85335 TIMING: 6352000 CPU: 16643.9, 0.00258111/step Wall: 16643.9, 0.00258111/step, 2.61553 hours remaining, 211.335938 MB of memory in use. ENERGY: 6352000 651.3188 1893.3621 1819.7130 113.6366 -213256.3369 18297.9463 0.0000 0.0000 34736.1344 -155744.2257 300.7134 -190480.3601 -155646.0588 299.0995 41.4830 71.9921 561396.0081 0.3984 0.3162 LDB: ============= START OF LOAD BALANCING ============== 16647.9 LDB: ============== END OF LOAD BALANCING =============== 16647.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16647.9 LDB: ============= START OF LOAD BALANCING ============== 16648.2 LDB: Largest compute 5796 load 0.026321 is 22.0% of average load 0.119863 LDB: Average compute 0.001353 is 1.1% of average load 0.119863 LDB: TIME 16648.2 LOAD: AVG 0.119863 MAX 0.170958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.141 MB LDB: TIME 16648.2 LOAD: AVG 0.119863 MAX 0.170958 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: TIME 16648.2 LOAD: AVG 0.119863 MAX 0.170958 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: ============== END OF LOAD BALANCING =============== 16648.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16648.2 PRESSURE: 6353000 -58.628 10.1939 -89.3462 10.1933 164.979 -1.78723 -89.3457 -1.78663 -210.258 GPRESSURE: 6353000 -72.7556 -24.4583 -85.3595 69.371 191.304 -3.06283 -164.384 5.94201 -126.811 PRESSAVG: 6353000 6.58418 26.556 -1.62521 26.556 -20.3565 -23.5835 -1.62521 -23.5835 42.4293 GPRESSAVG: 6353000 6.54338 26.855 -1.92094 26.8272 -20.3943 -23.4839 -2.10241 -23.7188 42.3842 TIMING: 6353000 CPU: 16646.5, 0.0026003/step Wall: 16646.5, 0.0026003/step, 2.63425 hours remaining, 210.757812 MB of memory in use. ENERGY: 6353000 645.1489 1907.8729 1809.0130 112.2111 -212834.8425 18045.2536 0.0000 0.0000 34531.9339 -155783.4091 298.9456 -190315.3429 -155690.7899 298.9973 -34.6355 -2.7542 561791.7324 9.5523 9.5111 PRESSURE: 6354000 158.909 11.5081 -18.3625 11.5073 -162.672 70.2997 -18.3625 70.2998 -158.43 GPRESSURE: 6354000 131.641 103.46 -21.3239 -26.1439 -114.167 101.526 -126.131 72.4849 -80.3316 PRESSAVG: 6354000 -0.264912 11.7881 -3.8367 11.7881 30.3933 5.62942 -3.8367 5.62943 -20.2156 GPRESSAVG: 6354000 -0.633231 11.9352 -3.55086 11.8626 30.438 5.05971 -3.46631 5.81633 -20.0475 TIMING: 6354000 CPU: 16649.1, 0.00258334/step Wall: 16649.1, 0.00258334/step, 2.61635 hours remaining, 210.824219 MB of memory in use. ENERGY: 6354000 609.9423 1930.8421 1812.2559 106.4074 -212720.3613 17875.0209 0.0000 0.0000 34663.9984 -155721.8943 300.0889 -190385.8927 -155625.9946 298.9665 -54.0643 -20.9523 562050.1328 3.3043 3.2524 PRESSURE: 6355000 -111.27 27.0871 1.71371 27.0879 -1.80647 95.5923 1.71357 95.5922 -54.3446 GPRESSURE: 6355000 -142.663 -20.2073 -40.2494 36.1073 76.6641 17.0858 -35.5254 187.671 -8.33857 PRESSAVG: 6355000 48.3596 -24.5611 18.0636 -24.5612 -9.92792 32.9412 18.0636 32.9413 -33.8278 GPRESSAVG: 6355000 48.3199 -24.6739 17.8525 -24.8056 -9.74554 32.9656 18.1446 32.9678 -33.9579 TIMING: 6355000 CPU: 16651.7, 0.00258145/step Wall: 16651.7, 0.00258145/step, 2.61372 hours remaining, 210.824219 MB of memory in use. ENERGY: 6355000 657.4170 1915.1483 1837.7287 108.2167 -212526.8500 17908.7769 0.0000 0.0000 34400.2884 -155699.2741 297.8059 -190099.5625 -155602.7285 298.6358 -55.8071 -24.7792 561866.1525 1.5346 1.5388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6355000 WRITING COORDINATES TO RESTART FILE AT STEP 6355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6356000 -42.7584 -74.0769 74.4475 -74.0787 -47.2928 -39.0195 74.4484 -39.0173 -194.741 GPRESSURE: 6356000 -22.1085 -45.3925 62.5633 -157.491 -27.0521 -140.453 100.375 -42.0975 -139.749 PRESSAVG: 6356000 -0.222999 9.88201 7.81232 9.88201 6.18605 39.446 7.81236 39.446 9.44216 GPRESSAVG: 6356000 -0.358718 9.87495 8.03647 9.69675 6.26278 39.0561 7.9702 39.6288 9.49369 TIMING: 6356000 CPU: 16654.3, 0.00261968/step Wall: 16654.3, 0.00261968/step, 2.65169 hours remaining, 210.949219 MB of memory in use. ENERGY: 6356000 646.3842 1914.9042 1833.5055 119.0293 -212883.9335 18199.6458 0.0000 0.0000 34539.0319 -155631.4325 299.0071 -190170.4645 -155534.0777 299.6006 -94.9309 -62.9700 563369.1469 5.1351 5.1326 LDB: ============= START OF LOAD BALANCING ============== 16658.3 LDB: ============== END OF LOAD BALANCING =============== 16658.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16658.3 LDB: ============= START OF LOAD BALANCING ============== 16658.6 LDB: Largest compute 5796 load 0.026871 is 22.4% of average load 0.119801 LDB: Average compute 0.001354 is 1.1% of average load 0.119801 LDB: TIME 16658.6 LOAD: AVG 0.119801 MAX 0.169082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.785 MB LDB: TIME 16658.6 LOAD: AVG 0.119801 MAX 0.169082 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.988 MB LDB: TIME 16658.6 LOAD: AVG 0.119801 MAX 0.169082 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.988 MB LDB: ============== END OF LOAD BALANCING =============== 16658.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16658.6 PRESSURE: 6357000 -55.2973 28.0919 -16.4682 28.0925 -169.153 -75.055 -16.4687 -75.055 10.5982 GPRESSURE: 6357000 -35.7201 0.260543 -9.90254 40.131 -157.387 30.7647 -28.3555 -107.341 76.9714 PRESSAVG: 6357000 -10.5909 1.54788 -3.69244 1.54788 -12.917 7.18708 -3.69247 7.18712 9.61288 GPRESSAVG: 6357000 -10.3876 1.56987 -3.96461 1.96205 -12.9894 7.58534 -3.68602 7.0955 9.43363 TIMING: 6357000 CPU: 16656.9, 0.00259465/step Wall: 16656.9, 0.00259465/step, 2.62564 hours remaining, 209.273438 MB of memory in use. ENERGY: 6357000 601.8491 1908.7842 1849.1646 109.3597 -212872.5172 18097.2353 0.0000 0.0000 34670.5778 -155635.5465 300.1459 -190306.1243 -155536.9213 299.2664 -71.2839 -38.7118 563023.3416 -4.6316 -4.6478 PRESSURE: 6358000 66.0616 -15.6439 -246.649 -15.6444 182.736 -59.3068 -246.649 -59.307 93.1893 GPRESSURE: 6358000 17.6886 69.7179 -232.514 -113.442 236.205 -100.265 -253.487 -33.0498 184.811 PRESSAVG: 6358000 -21.0971 -7.83489 -13.2573 -7.83488 26.1415 -22.2299 -13.2572 -22.2299 -2.69331 GPRESSAVG: 6358000 -21.13 -7.7739 -12.9346 -8.03317 25.9959 -21.9276 -13.5296 -21.7367 -2.60307 TIMING: 6358000 CPU: 16659.5, 0.00258136/step Wall: 16659.5, 0.00258136/step, 2.61148 hours remaining, 209.273438 MB of memory in use. ENERGY: 6358000 640.5381 1921.8368 1848.7912 118.0376 -212624.7576 18119.3960 0.0000 0.0000 34345.3167 -155630.8411 297.3300 -189976.1578 -155538.7809 299.4083 113.9956 146.2347 561834.4529 0.7837 0.7543 PRESSURE: 6359000 -26.1002 -23.076 -164.565 -23.0768 168.295 -231.347 -164.565 -231.347 40.5445 GPRESSURE: 6359000 28.5869 29.0952 -116.863 -22.6683 148.873 -190.163 -232.635 -212.593 102.015 PRESSAVG: 6359000 10.9208 -20.8016 -6.20333 -20.8016 -1.45884 -3.95027 -6.20331 -3.95025 7.07609 GPRESSAVG: 6359000 10.8395 -20.5077 -6.49569 -20.6193 -1.36015 -3.59882 -6.08488 -4.60752 6.85788 TIMING: 6359000 CPU: 16662, 0.00258228/step Wall: 16662, 0.00258228/step, 2.61169 hours remaining, 209.273438 MB of memory in use. ENERGY: 6359000 632.8562 1916.6457 1809.7950 102.4242 -213542.1885 18305.4409 0.0000 0.0000 34736.3984 -156038.6281 300.7157 -190775.0264 -155943.3836 298.4784 60.9130 93.1584 560752.2874 5.5127 5.4457 PRESSURE: 6360000 326.047 -72.7028 -53.5573 -72.7037 -113.483 -106.982 -53.5574 -106.984 277.333 GPRESSURE: 6360000 413.955 -59.9779 44.2708 -66.876 -131.692 -132.818 -78.4883 -79.8462 306.999 PRESSAVG: 6360000 -6.98101 19.6289 0.3381 19.6289 -13.4374 12.4998 0.338106 12.4998 21.6529 GPRESSAVG: 6360000 -6.71522 19.3611 0.190228 19.6584 -13.6342 12.4622 0.171239 12.5617 21.7441 TIMING: 6360000 CPU: 16664.6, 0.0025804/step Wall: 16664.6, 0.0025804/step, 2.60907 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6360000 611.0471 1798.9176 1800.7908 103.7130 -213325.6997 18400.6271 0.0000 0.0000 34548.1949 -156062.4091 299.0864 -190610.6040 -155971.4945 298.2728 163.2992 196.4206 561063.5861 0.4115 0.4649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6360000 WRITING COORDINATES TO RESTART FILE AT STEP 6360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16668.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16668.7 LDB: =============== DONE WITH MIGRATION ================ 16668.7 LDB: ============= START OF LOAD BALANCING ============== 16668.9 LDB: Largest compute 5796 load 0.026843 is 22.4% of average load 0.119826 LDB: Average compute 0.001353 is 1.1% of average load 0.119826 LDB: TIME 16668.9 LOAD: AVG 0.119826 MAX 0.168737 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.016 MB LDB: TIME 16668.9 LOAD: AVG 0.119826 MAX 0.168737 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.02 MB LDB: TIME 16668.9 LOAD: AVG 0.119826 MAX 0.168737 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.02 MB LDB: ============== END OF LOAD BALANCING =============== 16668.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16668.9 PRESSURE: 6361000 -207.899 204.875 153.97 204.875 -56.1908 70.8097 153.971 70.8105 236.431 GPRESSURE: 6361000 -134.73 135.618 132.353 156.407 30.8829 9.98796 169.973 59.5939 171.193 PRESSAVG: 6361000 -9.97033 14.1751 34.5825 14.175 -16.1752 -7.23987 34.5826 -7.2399 29.8239 GPRESSAVG: 6361000 -10.1604 14.3407 34.8456 14.2444 -15.9935 -7.52212 34.6474 -6.89452 29.7738 TIMING: 6361000 CPU: 16667.2, 0.00260943/step Wall: 16667.2, 0.00260943/step, 2.6377 hours remaining, 208.027344 MB of memory in use. ENERGY: 6361000 642.7503 1839.8650 1828.9831 113.0516 -213297.9739 18259.7870 0.0000 0.0000 34605.9441 -156007.5928 299.5863 -190613.5369 -155910.1184 298.6488 -9.2194 22.4486 562099.6731 1.2261 1.2066 PRESSURE: 6362000 17.3177 126.105 148.502 126.104 160.021 5.83097 148.502 5.83188 30.5654 GPRESSURE: 6362000 9.32137 99.9541 117.22 136.004 149.933 -13.8509 94.4313 61.8963 150.063 PRESSAVG: 6362000 -37.4532 10.7953 2.44479 10.7953 -4.02927 -12.3837 2.44476 -12.3837 33.9827 GPRESSAVG: 6362000 -37.218 10.4891 2.42114 10.6855 -4.16511 -11.9632 2.50592 -12.787 33.9231 TIMING: 6362000 CPU: 16669.8, 0.0025834/step Wall: 16669.8, 0.0025834/step, 2.61066 hours remaining, 208.027344 MB of memory in use. ENERGY: 6362000 658.0126 1870.8850 1834.9642 120.5987 -213614.2450 18301.4303 0.0000 0.0000 34527.6107 -156300.7436 298.9082 -190828.3542 -156209.5295 297.8918 69.3014 103.1059 559735.3595 -2.4999 -2.4867 PRESSURE: 6363000 -198.553 73.9649 -41.02 73.9647 6.19083 -57.4503 -41.0196 -57.4498 78.5524 GPRESSURE: 6363000 -86.1 26.6231 -37.2957 91.7387 -1.45108 -87.3503 -13.4235 35.7116 61.9391 PRESSAVG: 6363000 -11.2463 -8.43206 8.93213 -8.43206 -6.47452 -17.0928 8.93215 -17.0927 21.0885 GPRESSAVG: 6363000 -11.2299 -8.4516 8.9567 -8.18061 -6.8052 -17.2063 8.62946 -17.2438 21.1602 TIMING: 6363000 CPU: 16672.4, 0.00258172/step Wall: 16672.4, 0.00258172/step, 2.60826 hours remaining, 208.027344 MB of memory in use. ENERGY: 6363000 645.7441 1949.4707 1824.2612 92.3453 -213101.7342 18200.2416 0.0000 0.0000 34472.9806 -155916.6907 298.4352 -190389.6713 -155823.1543 297.9447 -37.9367 -8.5373 563088.8092 1.1226 1.0417 PRESSURE: 6364000 -110.926 46.1342 121.534 46.135 -94.4773 66.9074 121.534 66.9073 -175.624 GPRESSURE: 6364000 -51.9614 82.1328 136.806 24.1441 -66.5125 115.332 83.1862 100.151 -157.081 PRESSAVG: 6364000 -0.906314 -14.0829 -3.10557 -14.0829 -13.3835 12.4595 -3.10558 12.4595 9.43557 GPRESSAVG: 6364000 -1.16314 -13.7443 -3.252 -14.8387 -13.2067 11.9134 -2.72595 13.0027 9.19119 TIMING: 6364000 CPU: 16675, 0.00257883/step Wall: 16675, 0.00257883/step, 2.60462 hours remaining, 208.027344 MB of memory in use. ENERGY: 6364000 633.2939 1834.4840 1809.0922 104.6481 -212755.9245 17943.3762 0.0000 0.0000 34618.8941 -155812.1361 299.6984 -190431.0301 -155717.6448 299.0230 -127.0091 -91.8516 562458.0909 -1.6181 -1.7262 LDB: ============= START OF LOAD BALANCING ============== 16679 LDB: ============== END OF LOAD BALANCING =============== 16679 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16679 LDB: ============= START OF LOAD BALANCING ============== 16679.3 LDB: Largest compute 5796 load 0.026427 is 22.1% of average load 0.119810 LDB: Average compute 0.001351 is 1.1% of average load 0.119810 LDB: TIME 16679.3 LOAD: AVG 0.11981 MAX 0.168893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.051 MB LDB: TIME 16679.3 LOAD: AVG 0.11981 MAX 0.168893 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: TIME 16679.3 LOAD: AVG 0.11981 MAX 0.168893 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: ============== END OF LOAD BALANCING =============== 16679.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16679.3 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6365000 WRITING COORDINATES TO RESTART FILE AT STEP 6365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6365000 -134.801 80.3542 77.4698 80.3546 -0.717707 62.4 77.4707 62.4009 -152.781 GPRESSURE: 6365000 -96.7031 52.944 101.099 87.1571 50.6904 97.9851 3.17522 7.72909 -135.46 PRESSAVG: 6365000 -1.86323 -7.83558 -0.248487 -7.83558 21.3732 -4.9413 -0.248494 -4.94124 -20.2884 GPRESSAVG: 6365000 -1.74237 -7.55367 0.12998 -7.73782 21.3694 -4.1304 -0.856372 -5.58381 -20.2777 TIMING: 6365000 CPU: 16677.7, 0.00268498/step Wall: 16677.7, 0.00268498/step, 2.71109 hours remaining, 207.992188 MB of memory in use. ENERGY: 6365000 636.1899 1804.7446 1841.9908 105.8996 -213175.4384 18164.5864 0.0000 0.0000 34285.5136 -156336.5134 296.8123 -190622.0271 -156239.4317 298.1805 -96.0999 -60.4908 559767.7023 -0.2595 -0.2169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6365000 PRESSURE: 6366000 144.952 -144.312 -54.6392 -144.312 153.685 -126.102 -54.64 -126.102 169.802 GPRESSURE: 6366000 176.085 -104.741 6.51312 -87.4387 187.459 -125.803 -95.0912 -134.233 207.616 PRESSAVG: 6366000 30.5925 -13.3067 -30.3533 -13.3067 -2.71867 -1.41621 -30.3533 -1.41625 -9.90347 GPRESSAVG: 6366000 30.3281 -13.0054 -30.8475 -13.4124 -2.96378 -1.97402 -29.8116 -1.08286 -9.46374 TIMING: 6366000 CPU: 16680.2, 0.00257676/step Wall: 16680.2, 0.00257676/step, 2.60109 hours remaining, 207.992188 MB of memory in use. ENERGY: 6366000 635.1968 1893.2853 1817.4822 98.7696 -213328.0240 18413.0645 0.0000 0.0000 34450.8620 -156019.3636 298.2438 -190470.2256 -155917.5025 297.6148 156.1463 190.3863 561441.2918 5.9901 5.9669 PRESSURE: 6367000 -213.179 37.5448 59.3074 37.5457 -320.333 171.772 59.3071 171.771 261.272 GPRESSURE: 6367000 -180.373 72.9511 63.7634 -34.3618 -262.307 177.136 89.6048 180.125 276.691 PRESSAVG: 6367000 -6.19011 4.86914 -1.23836 4.86911 18.3322 -14.8957 -1.23835 -14.8957 -10.7379 GPRESSAVG: 6367000 -6.00342 4.45552 -1.18687 5.25673 18.4098 -14.6356 -1.1547 -14.678 -10.9748 TIMING: 6367000 CPU: 16682.8, 0.00258207/step Wall: 16682.8, 0.00258207/step, 2.60573 hours remaining, 207.992188 MB of memory in use. ENERGY: 6367000 659.8899 1937.3636 1816.7557 98.7394 -212732.8542 18068.2910 0.0000 0.0000 34387.4099 -155764.4048 297.6944 -190151.8146 -155670.8494 298.9554 -90.7467 -55.3297 562441.3432 0.4680 0.4772 PRESSURE: 6368000 7.39724 130.844 -125.127 130.844 42.5989 -80.9511 -125.126 -80.9516 305.48 GPRESSURE: 6368000 98.4573 217.546 -85.0749 103.265 80.4604 -4.58342 -101.881 -64.4463 275.794 PRESSAVG: 6368000 11.8569 -11.6581 14.7842 -11.6581 -13.6428 12.8874 14.7841 12.8874 18.465 GPRESSAVG: 6368000 11.8548 -11.6606 15.1562 -11.2636 -13.5576 12.9194 14.6729 12.5687 18.4638 TIMING: 6368000 CPU: 16685.4, 0.00257768/step Wall: 16685.4, 0.00257768/step, 2.60059 hours remaining, 207.992188 MB of memory in use. ENERGY: 6368000 642.7488 1907.4724 1815.2208 110.5372 -213031.4882 18247.2529 0.0000 0.0000 34634.6126 -155673.6435 299.8345 -190308.2562 -155570.1494 299.5399 118.4919 151.5707 560797.5430 5.5597 5.5870 LDB: ============= START OF LOAD BALANCING ============== 16689.4 LDB: ============== END OF LOAD BALANCING =============== 16689.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16689.4 LDB: ============= START OF LOAD BALANCING ============== 16689.7 LDB: Largest compute 5796 load 0.025124 is 21.0% of average load 0.119706 LDB: Average compute 0.001350 is 1.1% of average load 0.119706 LDB: TIME 16689.7 LOAD: AVG 0.119706 MAX 0.170538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 16689.7 LOAD: AVG 0.119706 MAX 0.170538 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 16689.7 LOAD: AVG 0.119706 MAX 0.170538 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16689.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16689.7 PRESSURE: 6369000 -57.1511 71.3919 63.1054 71.3911 69.9273 41.9734 63.1059 41.9743 169.985 GPRESSURE: 6369000 -14.6076 109.893 -30.6147 28.5004 104.358 142.297 101.311 -0.851778 192.187 PRESSAVG: 6369000 -14.2291 5.43207 -9.19571 5.43208 7.54231 -9.08941 -9.19574 -9.08939 10.3693 GPRESSAVG: 6369000 -14.1783 5.46486 -9.36802 4.99875 7.34698 -9.05628 -9.23359 -8.85108 10.5986 TIMING: 6369000 CPU: 16688, 0.0025899/step Wall: 16688, 0.0025899/step, 2.6122 hours remaining, 209.160156 MB of memory in use. ENERGY: 6369000 598.2600 1917.9835 1812.1987 107.0320 -212913.4237 17996.3621 0.0000 0.0000 34761.2133 -155720.3742 300.9305 -190481.5874 -155626.4658 299.6935 60.9203 93.9792 560577.1579 1.2275 1.2557 PRESSURE: 6370000 -66.8434 -181.821 12.4628 -181.821 -131.316 -166.79 12.4618 -166.791 -196.16 GPRESSURE: 6370000 -29.5302 -239.25 -14.1419 -92.425 -114.357 -110.427 -19.5988 -211.283 -151.38 PRESSAVG: 6370000 -15.524 -12.485 5.05554 -12.485 14.2553 15.7952 5.05553 15.7951 1.90856 GPRESSAVG: 6370000 -15.532 -12.3019 5.03188 -12.3312 14.1634 15.9597 4.87668 15.5244 1.77903 TIMING: 6370000 CPU: 16690.6, 0.00257789/step Wall: 16690.6, 0.00257789/step, 2.59937 hours remaining, 209.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6370000 640.1950 1869.8854 1833.9386 117.4365 -212746.0799 17983.6678 0.0000 0.0000 34427.8440 -155873.1124 298.0445 -190300.9565 -155778.8923 299.4399 -131.4399 -98.4222 562513.0394 0.2133 0.1368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6370000 WRITING COORDINATES TO RESTART FILE AT STEP 6370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6371000 -104.626 -190.619 20.3959 -190.62 -90.3631 -119.595 20.3964 -119.595 169.165 GPRESSURE: 6371000 -65.0128 -138.847 27.7507 -193.752 -65.1131 -97.7282 73.7995 -106.614 216.613 PRESSAVG: 6371000 -17.8905 -24.4379 -14.5676 -24.4379 -15.8439 -20.4437 -14.5676 -20.4437 18.4012 GPRESSAVG: 6371000 -17.771 -24.5919 -14.6249 -24.1687 -15.7701 -20.4953 -14.7719 -19.9772 18.3934 TIMING: 6371000 CPU: 16693.2, 0.00262114/step Wall: 16693.2, 0.00262114/step, 2.64225 hours remaining, 209.160156 MB of memory in use. ENERGY: 6371000 637.8028 1906.7642 1804.7325 103.7445 -212975.9126 18058.5698 0.0000 0.0000 34456.4161 -156007.8827 298.2918 -190464.2988 -155918.2968 299.0001 -8.6080 28.8291 560539.6425 -5.1111 -5.0492 PRESSURE: 6372000 -144.317 77.9897 139.798 77.9913 223.385 11.4302 139.799 11.4297 -235.931 GPRESSURE: 6372000 -42.8445 14.2813 183.225 45.9491 207.909 -27.751 67.2224 135.039 -227.183 PRESSAVG: 6372000 39.951 0.40235 -10.7034 0.402317 -13.2233 -9.50798 -10.7034 -9.508 -1.96537 GPRESSAVG: 6372000 39.8052 0.246785 -10.5024 0.0482233 -13.3477 -9.03649 -10.9883 -10.0638 -1.80007 TIMING: 6372000 CPU: 16695.8, 0.0025796/step Wall: 16695.8, 0.0025796/step, 2.59966 hours remaining, 209.160156 MB of memory in use. ENERGY: 6372000 605.0666 1875.5185 1804.7067 113.2862 -212895.0429 18122.3528 0.0000 0.0000 34312.4834 -156061.6286 297.0458 -190374.1120 -155965.4305 297.8528 -52.2877 -20.7061 561542.4118 8.2541 8.2191 LDB: ============= START OF LOAD BALANCING ============== 16699.8 LDB: ============== END OF LOAD BALANCING =============== 16699.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16699.8 LDB: ============= START OF LOAD BALANCING ============== 16700 LDB: Largest compute 5796 load 0.026159 is 21.8% of average load 0.119889 LDB: Average compute 0.001344 is 1.1% of average load 0.119889 LDB: TIME 16700.1 LOAD: AVG 0.119889 MAX 0.171731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 16700.1 LOAD: AVG 0.119889 MAX 0.171731 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 16700.1 LOAD: AVG 0.119889 MAX 0.171731 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16700.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16700.1 PRESSURE: 6373000 -44.5767 117.192 130.522 117.191 -95.9194 -56.5196 130.522 -56.5202 -289.738 GPRESSURE: 6373000 39.9936 54.6171 69.8298 68.2396 -110.174 -20.551 201.787 -130.905 -252.984 PRESSAVG: 6373000 -14.1642 2.79775 -12.8294 2.79774 20.8928 -34.2897 -12.8294 -34.2897 1.16173 GPRESSAVG: 6373000 -14.1403 3.43186 -12.8719 2.64903 21.011 -34.6259 -13.1001 -34.6847 1.09819 TIMING: 6373000 CPU: 16698.4, 0.00259376/step Wall: 16698.4, 0.00259376/step, 2.61321 hours remaining, 209.101562 MB of memory in use. ENERGY: 6373000 644.2180 1883.2384 1839.9718 109.0548 -213238.6439 18273.2409 0.0000 0.0000 34549.8497 -155939.0702 299.1007 -190488.9199 -155845.3061 298.5250 -143.4113 -107.7214 563305.7649 2.6301 2.6563 PRESSURE: 6374000 85.7403 146.576 -47.1978 146.575 97.7982 -28.073 -47.1985 -28.0739 26.4878 GPRESSURE: 6374000 189.96 162.428 -78.5462 139.436 112.253 -12.9169 -32.5564 -62.5514 16.2577 PRESSAVG: 6374000 -25.8179 -36.265 20.961 -36.265 -8.8185 -1.8742 20.961 -1.87416 43.0468 GPRESSAVG: 6374000 -25.6879 -36.4877 20.6248 -36.1517 -9.01507 -2.31772 21.5967 -1.2384 43.0854 TIMING: 6374000 CPU: 16700.9, 0.00257525/step Wall: 16700.9, 0.00257525/step, 2.59385 hours remaining, 209.101562 MB of memory in use. ENERGY: 6374000 631.8468 1915.9297 1811.3939 107.0251 -213033.5257 18287.7712 0.0000 0.0000 34689.0404 -155590.5185 300.3057 -190279.5590 -155497.3451 298.8046 70.0088 106.1567 561359.9481 2.8035 2.7941 PRESSURE: 6375000 -308.279 -6.55888 15.4064 -6.55839 -75.57 84.033 15.4062 84.0336 -348.151 GPRESSURE: 6375000 -240.95 44.4558 15.1573 7.42802 -90.3062 106.685 63.1281 -18.8892 -301.994 PRESSAVG: 6375000 18.0319 16.0916 9.02411 16.0917 -5.55686 -11.4477 9.02413 -11.4478 10.4467 GPRESSAVG: 6375000 17.5947 16.022 9.23151 16.4942 -5.28274 -11.0349 9.16197 -11.7853 10.4738 TIMING: 6375000 CPU: 16703.5, 0.00257783/step Wall: 16703.5, 0.00257783/step, 2.59573 hours remaining, 209.101562 MB of memory in use. ENERGY: 6375000 619.6505 1883.2540 1820.7645 115.7137 -212106.9394 17688.4322 0.0000 0.0000 34517.0433 -155462.0812 298.8167 -189979.1245 -155371.8516 299.5873 -244.0001 -211.0834 562508.6019 7.6406 7.5953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6375000 WRITING COORDINATES TO RESTART FILE AT STEP 6375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6376000 -365.476 23.2244 133.75 23.2244 -94.7332 97.8047 133.75 97.8038 -125.979 GPRESSURE: 6376000 -335.542 11.9248 210.235 -1.20156 -12.0579 81.635 68.6286 24.4 -128.069 PRESSAVG: 6376000 4.46667 8.98954 31.9149 8.98956 22.1239 15.1689 31.9149 15.1689 -40.1915 GPRESSAVG: 6376000 4.61896 8.91349 31.7915 8.82561 22.3096 15.446 31.3773 15.0942 -40.4015 TIMING: 6376000 CPU: 16708.1, 0.00463148/step Wall: 16708.1, 0.00463148/step, 4.66236 hours remaining, 209.226562 MB of memory in use. ENERGY: 6376000 636.2772 1920.6118 1817.4312 108.4052 -212759.0637 17968.2838 0.0000 0.0000 34828.5850 -155479.4694 301.5137 -190308.0545 -155382.2724 299.5794 -195.3958 -158.5563 560948.7574 -4.5337 -4.4910 LDB: ============= START OF LOAD BALANCING ============== 16712.2 LDB: ============== END OF LOAD BALANCING =============== 16712.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16712.2 LDB: ============= START OF LOAD BALANCING ============== 16712.4 LDB: Largest compute 5796 load 0.027543 is 23.0% of average load 0.119752 LDB: Average compute 0.001359 is 1.1% of average load 0.119752 LDB: TIME 16712.4 LOAD: AVG 0.119752 MAX 0.168208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16712.4 LOAD: AVG 0.119752 MAX 0.168208 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 16712.4 LOAD: AVG 0.119752 MAX 0.168208 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 16712.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16712.4 PRESSURE: 6377000 -94.2842 -53.2743 109.335 -53.274 -98.1934 -150.86 109.335 -150.859 -168.962 GPRESSURE: 6377000 -30.0695 -55.1648 -3.27703 -93.8403 -89.0207 -97.1553 166.226 -88.9987 -156.668 PRESSAVG: 6377000 3.58111 18.987 -3.5328 18.987 9.50758 6.98237 -3.53276 6.98239 -10.2027 GPRESSAVG: 6377000 3.71589 19.5664 -3.99796 18.6968 9.19407 6.58969 -3.3599 6.97488 -10.0011 TIMING: 6377000 CPU: 16710.7, 0.00259515/step Wall: 16710.7, 0.00259515/step, 2.61173 hours remaining, 209.359375 MB of memory in use. ENERGY: 6377000 645.8095 1898.4095 1819.6565 105.9084 -212623.5711 17911.8862 0.0000 0.0000 34426.3239 -155815.5771 298.0313 -190241.9010 -155713.8452 299.1603 -120.4800 -91.9192 561652.1261 0.9620 0.9696 PRESSURE: 6378000 106.838 24.3088 132.217 24.3087 -112.991 -96.9063 132.216 -96.9063 -218.708 GPRESSURE: 6378000 132.71 30.8068 80.482 35.8312 -106.282 -112.08 139.962 -15.7397 -157.595 PRESSAVG: 6378000 31.2131 5.45955 9.60372 5.45953 12.9642 -18.8571 9.6037 -18.8571 -15.614 GPRESSAVG: 6378000 31.3748 5.32926 9.83881 5.27111 13.0732 -18.6072 9.22618 -18.6273 -15.7676 TIMING: 6378000 CPU: 16713.3, 0.00258031/step Wall: 16713.3, 0.00258031/step, 2.59608 hours remaining, 209.359375 MB of memory in use. ENERGY: 6378000 629.1985 1839.6959 1825.1982 108.3408 -213172.1587 18182.0786 0.0000 0.0000 34526.6300 -156061.0168 298.8997 -190587.6468 -155959.7936 299.5964 -74.9533 -43.7222 560624.7163 9.5211 9.5601 PRESSURE: 6379000 120.965 152.11 -93.901 152.11 48.6233 22.7581 -93.9008 22.7583 -188.354 GPRESSURE: 6379000 164.699 168.846 -52.4044 98.5547 49.7257 22.0652 -132.692 83.0784 -136.501 PRESSAVG: 6379000 3.00824 19.2987 16.513 19.2987 11.1289 -7.46737 16.513 -7.46733 -18.0573 GPRESSAVG: 6379000 2.9023 18.9124 16.4123 19.4901 11.0906 -7.60868 16.8415 -7.98659 -18.026 TIMING: 6379000 CPU: 16715.9, 0.00257734/step Wall: 16715.9, 0.00257734/step, 2.59237 hours remaining, 209.359375 MB of memory in use. ENERGY: 6379000 627.9104 1853.0005 1814.7172 106.8760 -212961.6837 18094.6537 0.0000 0.0000 34392.0960 -156072.4300 297.7350 -190464.5259 -155982.5693 298.5032 -6.2551 25.9748 560649.2623 -1.3067 -1.3444 PRESSURE: 6380000 -146.043 -25.3297 -38.587 -25.3291 -44.8932 21.4109 -38.5866 21.4123 156.722 GPRESSURE: 6380000 -122.829 -39.8524 -69.8938 36.9187 61.0147 21.7891 -72.0414 0.830288 129.564 PRESSAVG: 6380000 -9.73341 -18.4954 3.77864 -18.4954 -10.5284 -6.5542 3.77861 -6.55414 27.2355 GPRESSAVG: 6380000 -9.37642 -18.2523 4.10493 -18.356 -10.9604 -6.30083 3.95857 -6.76378 27.2988 TIMING: 6380000 CPU: 16718.5, 0.0025792/step Wall: 16718.5, 0.0025792/step, 2.59353 hours remaining, 209.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6380000 646.1867 1865.3193 1825.2921 105.8130 -212944.3970 18118.3152 0.0000 0.0000 34645.1364 -155738.3344 299.9256 -190383.4707 -155641.2032 298.5462 -11.4048 22.5835 563102.9700 2.3245 2.3206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6380000 WRITING COORDINATES TO RESTART FILE AT STEP 6380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16722.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16722.6 LDB: =============== DONE WITH MIGRATION ================ 16722.6 LDB: ============= START OF LOAD BALANCING ============== 16722.8 LDB: Largest compute 5796 load 0.027434 is 22.9% of average load 0.119739 LDB: Average compute 0.001355 is 1.1% of average load 0.119739 LDB: TIME 16722.8 LOAD: AVG 0.119739 MAX 0.169377 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16722.8 LOAD: AVG 0.119739 MAX 0.169377 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 16722.8 LOAD: AVG 0.119739 MAX 0.169377 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16722.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16722.8 PRESSURE: 6381000 91.0147 -72.2975 107.615 -72.2956 -13.6181 89.9869 107.616 89.9881 -73.2833 GPRESSURE: 6381000 99.6668 -96.3517 83.9228 4.27644 82.1707 122.404 151.444 106.703 -82.3486 PRESSAVG: 6381000 -14.0342 -6.92453 -8.74604 -6.92448 7.14408 -0.894946 -8.74608 -0.894916 0.35728 GPRESSAVG: 6381000 -14.1996 -6.97315 -9.35002 -6.94161 7.08462 -1.13301 -8.7225 -0.27495 0.470876 TIMING: 6381000 CPU: 16721.1, 0.00266102/step Wall: 16721.1, 0.00266102/step, 2.67506 hours remaining, 208.589844 MB of memory in use. ENERGY: 6381000 638.2423 1925.0806 1833.0542 109.0136 -213046.3306 18164.0449 0.0000 0.0000 34580.0656 -155796.8294 299.3623 -190376.8950 -155702.8524 299.3747 1.3711 33.1630 560558.7713 -2.1776 -2.2147 PRESSURE: 6382000 -411.606 76.9437 -104.639 76.9431 -162.54 -126.157 -104.639 -126.156 132.179 GPRESSURE: 6382000 -370.272 95.5569 -84.2371 109.143 -139.489 -104.506 -21.8853 -208.594 162.88 PRESSAVG: 6382000 -6.21853 -5.74554 22.8844 -5.74557 0.508106 -3.09009 22.8844 -3.09008 0.0405962 GPRESSAVG: 6382000 -6.19906 -5.73297 23.2535 -6.03335 0.491202 -2.58114 22.6743 -3.59267 0.175726 TIMING: 6382000 CPU: 16723.7, 0.00257609/step Wall: 16723.7, 0.00257609/step, 2.58897 hours remaining, 208.589844 MB of memory in use. ENERGY: 6382000 642.6026 1936.1977 1814.4514 106.4709 -212472.7127 17928.1857 0.0000 0.0000 34490.7655 -155554.0389 298.5892 -190044.8044 -155469.5783 299.2612 -147.3222 -115.6269 561359.9652 -1.8899 -1.8440 PRESSURE: 6383000 -113.217 -34.2249 -125.169 -34.2242 -132.475 180.025 -125.17 180.026 -148.261 GPRESSURE: 6383000 -85.4467 -59.5448 -157.158 -36.0153 -108.563 176.288 -118.522 174.199 -107.341 PRESSAVG: 6383000 -4.88794 33.9452 -13.9518 33.9453 22.7967 -5.2861 -13.9518 -5.28611 -6.96689 GPRESSAVG: 6383000 -4.69214 33.4003 -14.2036 34.2408 22.8596 -5.45022 -13.5133 -5.4222 -7.30462 TIMING: 6383000 CPU: 16726.3, 0.00257465/step Wall: 16726.3, 0.00257465/step, 2.58681 hours remaining, 208.589844 MB of memory in use. ENERGY: 6383000 647.9347 1924.7275 1828.5084 102.4708 -212630.0948 17886.0749 0.0000 0.0000 34687.2633 -155553.1151 300.2903 -190240.3784 -155453.5531 299.5134 -131.3177 -100.4502 562923.4435 3.6473 3.6209 PRESSURE: 6384000 -170.918 -156.296 -22.5616 -156.296 22.9881 -2.43709 -22.5617 -2.43643 -255.195 GPRESSURE: 6384000 -128.97 -161.129 -5.99044 -154.11 74.2497 85.3104 -70.6762 -38.6669 -241.998 PRESSAVG: 6384000 6.14867 -13.8416 7.75156 -13.8416 -12.8304 23.493 7.75156 23.493 -26.8872 GPRESSAVG: 6384000 5.99314 -13.3459 8.02753 -14.2368 -12.8204 23.6864 7.18679 23.7483 -27.1041 TIMING: 6384000 CPU: 16728.9, 0.00257573/step Wall: 16728.9, 0.00257573/step, 2.58718 hours remaining, 208.589844 MB of memory in use. ENERGY: 6384000 686.9769 1853.1501 1826.9089 96.4301 -213019.7790 18167.9368 0.0000 0.0000 34844.4424 -155543.9337 301.6510 -190388.3761 -155442.9391 299.4266 -134.3751 -98.9061 563241.0487 -11.1897 -11.3105 LDB: ============= START OF LOAD BALANCING ============== 16732.9 LDB: ============== END OF LOAD BALANCING =============== 16732.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16732.9 LDB: ============= START OF LOAD BALANCING ============== 16733.1 LDB: Largest compute 5796 load 0.027535 is 23.0% of average load 0.119831 LDB: Average compute 0.001359 is 1.1% of average load 0.119831 LDB: TIME 16733.1 LOAD: AVG 0.119831 MAX 0.16949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 16733.1 LOAD: AVG 0.119831 MAX 0.16949 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: TIME 16733.1 LOAD: AVG 0.119831 MAX 0.16949 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: ============== END OF LOAD BALANCING =============== 16733.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16733.2 PRESSURE: 6385000 22.3748 40.7557 50.0958 40.7545 -81.1484 18.7824 50.0955 18.7849 -84.2341 GPRESSURE: 6385000 10.749 1.58589 163.851 109.271 -43.0518 5.84667 -25.9927 82.8002 -11.7801 PRESSAVG: 6385000 -28.8883 19.6239 -9.25168 19.6239 -14.6961 22.2957 -9.2517 22.2957 41.5128 GPRESSAVG: 6385000 -29.0691 19.2554 -9.20794 19.9788 -14.8579 21.8818 -8.95399 22.3814 41.8288 TIMING: 6385000 CPU: 16731.5, 0.00259187/step Wall: 16731.5, 0.00259187/step, 2.60267 hours remaining, 209.871094 MB of memory in use. ENERGY: 6385000 666.8686 1889.3004 1811.8021 111.7847 -213117.1260 18381.0537 0.0000 0.0000 34775.7506 -155480.5660 301.0563 -190256.3166 -155387.3951 299.5649 -47.6692 -14.6943 562617.8648 -0.6905 -0.6994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6385000 WRITING COORDINATES TO RESTART FILE AT STEP 6385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6386000 -77.8077 182.572 -7.49405 182.573 -29.7959 11.1388 -7.49251 11.1393 -126.704 GPRESSURE: 6386000 -48.5619 235.828 -131.186 175.547 41.2447 56.531 41.1898 13.4277 -118.066 PRESSAVG: 6386000 -5.04543 38.1896 -20.1993 38.1896 -8.07961 37.2628 -20.1992 37.2628 12.1583 GPRESSAVG: 6386000 -5.01372 38.5242 -20.4563 38.09 -8.2288 37.6651 -19.9538 36.7739 12.0898 TIMING: 6386000 CPU: 16734.1, 0.00263165/step Wall: 16734.1, 0.00263165/step, 2.64188 hours remaining, 209.871094 MB of memory in use. ENERGY: 6386000 643.9564 1904.3548 1833.6493 108.8551 -212735.4898 18118.1404 0.0000 0.0000 34508.2345 -155618.2993 298.7404 -190126.5338 -155519.2934 299.4256 -78.1026 -41.7944 563816.6380 -0.3223 -0.3843 PRESSURE: 6387000 119.498 78.3083 128.13 78.3075 -60.7972 59.4977 128.13 59.497 189.832 GPRESSURE: 6387000 133.913 51.0721 114.472 33.6621 -5.97224 60.271 115.273 75.1619 209.163 PRESSAVG: 6387000 -12.8975 -26.1713 -9.6576 -26.1713 12.0642 -4.86686 -9.65762 -4.86686 -4.92888 GPRESSAVG: 6387000 -13.0745 -25.9389 -9.38092 -26.57 12.0836 -5.25714 -9.66133 -4.10624 -4.71911 TIMING: 6387000 CPU: 16736.7, 0.00258363/step Wall: 16736.7, 0.00258363/step, 2.59296 hours remaining, 209.871094 MB of memory in use. ENERGY: 6387000 659.2562 1875.7838 1836.5421 112.3541 -213327.9110 18387.7376 0.0000 0.0000 34492.8108 -155963.4263 298.6069 -190456.2371 -155868.7418 298.6256 82.8442 112.3678 562345.1633 -1.9207 -1.9033 PRESSURE: 6388000 -2.20156 -54.3183 -115.292 -54.3182 -85.5365 66.4098 -115.29 66.4095 177.037 GPRESSURE: 6388000 37.6665 -79.795 -141.999 -14.5892 -12.283 99.0627 -116.625 36.0284 162.386 PRESSAVG: 6388000 -29.6605 -14.6047 26.2283 -14.6047 -2.28048 -11.7475 26.2283 -11.7475 31.8238 GPRESSAVG: 6388000 -29.5441 -15.0427 25.9851 -14.6877 -2.50853 -11.5235 26.0254 -11.947 31.9236 TIMING: 6388000 CPU: 16739.3, 0.00258239/step Wall: 16739.3, 0.00258239/step, 2.591 hours remaining, 209.871094 MB of memory in use. ENERGY: 6388000 629.3767 1894.3447 1824.0973 108.6829 -213182.6705 18178.5026 0.0000 0.0000 34672.8640 -155874.8023 300.1656 -190547.6663 -155777.4188 298.6110 29.7663 62.5900 561263.5442 -0.0391 -0.0430 LDB: ============= START OF LOAD BALANCING ============== 16743.3 LDB: ============== END OF LOAD BALANCING =============== 16743.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16743.3 LDB: ============= START OF LOAD BALANCING ============== 16743.5 LDB: Largest compute 5796 load 0.028176 is 23.5% of average load 0.119826 LDB: Average compute 0.001353 is 1.1% of average load 0.119826 LDB: TIME 16743.5 LOAD: AVG 0.119826 MAX 0.171954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 16743.5 LOAD: AVG 0.119826 MAX 0.171954 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 16743.5 LOAD: AVG 0.119826 MAX 0.171954 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16743.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16743.5 PRESSURE: 6389000 277.423 -88.3977 59.2337 -88.3966 31.141 115.042 59.2341 115.042 -95.873 GPRESSURE: 6389000 222.274 -154.766 68.4476 -59.3824 138.328 53.4072 66.9254 106.474 -41.0605 PRESSAVG: 6389000 -34.5488 -11.8965 -25.9931 -11.8965 4.43461 15.8513 -25.9931 15.8513 20.0492 GPRESSAVG: 6389000 -34.5387 -11.1825 -25.8682 -12.3457 4.51662 15.9978 -26.1158 15.3708 20.0857 TIMING: 6389000 CPU: 16741.9, 0.00259986/step Wall: 16741.9, 0.00259986/step, 2.6078 hours remaining, 209.160156 MB of memory in use. ENERGY: 6389000 685.2445 1903.3336 1837.7266 97.8529 -213399.7758 18497.7868 0.0000 0.0000 34363.5548 -156014.2765 297.4879 -190377.8313 -155925.5040 298.7854 70.8971 106.5138 560899.9872 -3.3550 -3.3121 PRESSURE: 6390000 -44.3467 146.956 75.5654 146.957 20.6013 -124.3 75.5664 -124.299 -326.417 GPRESSURE: 6390000 20.5778 117.389 85.3541 226.968 -33.8843 -2.98396 135.385 -253.378 -230.399 PRESSAVG: 6390000 -0.340537 28.6802 19.2818 28.6802 9.12761 9.74245 19.2818 9.74244 -9.51584 GPRESSAVG: 6390000 -0.583293 28.1233 19.6884 29.2156 9.11289 9.41723 19.1747 10.0381 -9.20309 TIMING: 6390000 CPU: 16744.4, 0.00258554/step Wall: 16744.4, 0.00258554/step, 2.59272 hours remaining, 209.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6390000 624.0247 1830.4251 1824.1703 98.7898 -213259.9278 18281.0597 0.0000 0.0000 34687.4355 -155914.0226 300.2918 -190601.4581 -155816.4433 298.8003 -116.7207 -81.2350 563369.4027 -0.2429 -0.2245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6390000 WRITING COORDINATES TO RESTART FILE AT STEP 6390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6391000 -82.6302 30.3619 -113.904 30.362 -53.4298 -128.718 -113.902 -128.717 -251.969 GPRESSURE: 6391000 -49.7153 65.9915 -143.66 30.9937 -38.8598 -167.011 -153.427 -146.051 -204.523 PRESSAVG: 6391000 -51.8149 -2.70662 -13.6439 -2.70665 9.89809 2.81834 -13.6439 2.81842 48.1814 GPRESSAVG: 6391000 -51.3536 -2.8158 -13.8755 -2.36932 9.87321 2.86833 -13.6015 2.55546 47.9695 TIMING: 6391000 CPU: 16747, 0.00260255/step Wall: 16747, 0.00260255/step, 2.60905 hours remaining, 209.160156 MB of memory in use. ENERGY: 6391000 643.4709 1837.3856 1806.3200 111.0293 -212682.8075 17905.9763 0.0000 0.0000 34326.1519 -156052.4735 297.1641 -190378.6255 -155953.5033 298.0260 -129.3430 -97.6994 560785.3915 2.0882 2.1631 PRESSURE: 6392000 149.864 91.7443 15.5094 91.7439 -221.144 -65.2451 15.5089 -65.2458 -278.044 GPRESSURE: 6392000 116.619 62.9264 27.9036 84.5341 -134.326 -120.552 -12.367 -57.5198 -225.44 PRESSAVG: 6392000 9.80034 -4.5193 -1.17427 -4.51934 -33.5899 -18.5982 -1.17429 -18.5982 20.837 GPRESSAVG: 6392000 9.28635 -4.22298 -1.65216 -5.16853 -33.2854 -19.0378 -0.718276 -17.8799 20.9382 TIMING: 6392000 CPU: 16749.6, 0.00258566/step Wall: 16749.6, 0.00258566/step, 2.5914 hours remaining, 209.160156 MB of memory in use. ENERGY: 6392000 612.8546 1867.8080 1823.6186 108.7896 -212646.0804 18055.1462 0.0000 0.0000 34440.6125 -155737.2509 298.1550 -190177.8634 -155647.4296 298.3768 -116.4411 -81.0489 563105.7408 -0.9842 -1.0203 LDB: ============= START OF LOAD BALANCING ============== 16753.6 LDB: ============== END OF LOAD BALANCING =============== 16753.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16753.7 LDB: ============= START OF LOAD BALANCING ============== 16753.9 LDB: Largest compute 5796 load 0.027060 is 22.6% of average load 0.119803 LDB: Average compute 0.001359 is 1.1% of average load 0.119803 LDB: TIME 16753.9 LOAD: AVG 0.119803 MAX 0.169126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 16753.9 LOAD: AVG 0.119803 MAX 0.169126 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 16753.9 LOAD: AVG 0.119803 MAX 0.169126 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16753.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16753.9 PRESSURE: 6393000 -61.3521 90.1314 39.6871 90.1309 -178.562 -185.33 39.6877 -185.329 -205.864 GPRESSURE: 6393000 -64.5182 110.954 -21.5768 158.033 -131.544 -179.292 14.2367 -222.482 -148.588 PRESSAVG: 6393000 14.857 -28.4149 24.0251 -28.4149 0.38783 -35.085 24.0251 -35.0849 -10.4059 GPRESSAVG: 6393000 15.1331 -28.4255 23.9318 -27.7698 0.262263 -34.9567 23.8478 -35.5951 -10.3672 TIMING: 6393000 CPU: 16752.2, 0.00259951/step Wall: 16752.2, 0.00259951/step, 2.60457 hours remaining, 208.648438 MB of memory in use. ENERGY: 6393000 656.7030 1878.2250 1810.4637 96.5612 -212366.5515 17776.7761 0.0000 0.0000 34295.1877 -155852.6349 296.8961 -190147.8226 -155760.0893 299.1331 -148.5926 -114.8833 561483.4592 1.6130 1.6760 PRESSURE: 6394000 -113.077 -99.6626 -55.6508 -99.6626 17.8621 75.8413 -55.6501 75.8425 -51.9178 GPRESSURE: 6394000 -65.814 -33.388 -147.233 -63.9569 63.8143 125.744 21.3053 49.5489 -30.5423 PRESSAVG: 6394000 22.1673 4.65556 2.60172 4.65558 -1.66477 2.30914 2.60171 2.30909 -23.7107 GPRESSAVG: 6394000 21.9175 4.44707 2.42933 4.86436 -1.493 2.43426 2.43359 2.49137 -23.4919 TIMING: 6394000 CPU: 16754.8, 0.00257243/step Wall: 16754.8, 0.00257243/step, 2.57672 hours remaining, 208.648438 MB of memory in use. ENERGY: 6394000 630.0994 1899.1502 1815.4755 117.0498 -212616.4612 18072.8284 0.0000 0.0000 34467.7764 -155614.0814 298.3902 -190081.8579 -155523.6883 299.1833 -49.0442 -10.8473 562108.3708 -1.0694 -1.0225 PRESSURE: 6395000 -90.2822 -7.67009 60.7533 -7.67171 40.8125 83.2558 60.7538 83.2559 122.256 GPRESSURE: 6395000 -59.0007 57.6998 102.672 -66.0016 93.6291 146.1 -39.8265 68.5289 145.074 PRESSAVG: 6395000 16.6846 -15.3547 10.6914 -15.3547 -57.5374 0.0830096 10.6914 0.0830234 33.5798 GPRESSAVG: 6395000 16.9583 -14.9421 10.9663 -15.6155 -57.4763 -0.123845 10.6982 0.0861162 33.361 TIMING: 6395000 CPU: 16757.4, 0.00258088/step Wall: 16757.4, 0.00258088/step, 2.58446 hours remaining, 208.648438 MB of memory in use. ENERGY: 6395000 657.0995 1858.4589 1810.9362 99.3052 -213100.2988 18335.6503 0.0000 0.0000 34593.4079 -155745.4407 299.4778 -190338.8486 -155656.7017 299.3084 24.2621 59.9007 562592.7554 -2.4243 -2.3856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6395000 WRITING COORDINATES TO RESTART FILE AT STEP 6395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6396000 -60.9684 -14.3695 149.314 -14.3695 -262.606 -52.8072 149.315 -52.8076 31.3377 GPRESSURE: 6396000 -11.8898 -85.1672 193.077 49.8621 -242.199 -0.702273 79.2026 -151.214 71.7341 PRESSAVG: 6396000 6.54497 6.26845 0.622722 6.26845 6.99716 11.5954 0.622746 11.5954 -4.21215 GPRESSAVG: 6396000 6.25204 6.04806 0.890328 6.1973 7.05368 11.503 0.395623 11.8296 -3.94332 TIMING: 6396000 CPU: 16760.1, 0.00270209/step Wall: 16760.1, 0.00270209/step, 2.70509 hours remaining, 208.773438 MB of memory in use. ENERGY: 6396000 639.8689 1921.1057 1833.3710 105.1164 -212835.5139 17914.1328 0.0000 0.0000 34642.3144 -155779.6048 299.9012 -190421.9192 -155692.2548 299.0330 -97.4121 -60.7851 561140.3436 3.1100 3.1208 LDB: ============= START OF LOAD BALANCING ============== 16764.1 LDB: ============== END OF LOAD BALANCING =============== 16764.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16764.1 LDB: ============= START OF LOAD BALANCING ============== 16764.4 LDB: Largest compute 5796 load 0.026174 is 21.8% of average load 0.119987 LDB: Average compute 0.001351 is 1.1% of average load 0.119987 LDB: TIME 16764.4 LOAD: AVG 0.119987 MAX 0.171688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 16764.4 LOAD: AVG 0.119987 MAX 0.171688 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: TIME 16764.4 LOAD: AVG 0.119987 MAX 0.171688 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16764.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16764.4 PRESSURE: 6397000 175.864 31.0897 -131.307 31.0903 -83.1011 -95.1861 -131.306 -95.186 -66.9079 GPRESSURE: 6397000 265.735 91.0792 -144.842 -6.62037 -55.6774 -69.2412 -130.005 -148.273 -86.732 PRESSAVG: 6397000 7.7874 13.6303 -21.3349 13.6303 -20.0521 -3.98088 -21.3349 -3.98086 3.48448 GPRESSAVG: 6397000 7.97069 14.0102 -21.3994 13.5182 -19.9561 -3.8693 -21.5008 -3.90019 3.1318 TIMING: 6397000 CPU: 16762.7, 0.00259659/step Wall: 16762.7, 0.00259659/step, 2.59875 hours remaining, 209.871094 MB of memory in use. ENERGY: 6397000 655.3232 1875.0388 1832.3862 126.8299 -212611.0394 18064.8302 0.0000 0.0000 34425.8142 -155630.8170 298.0269 -190056.6312 -155532.7464 299.1961 8.6185 41.1085 562577.5111 -2.9267 -2.9512 PRESSURE: 6398000 -232.087 -22.6876 -30.0129 -22.6872 -113.682 -33.4741 -30.0126 -33.4723 -67.9411 GPRESSURE: 6398000 -166.488 -16.916 46.4719 65.2748 -116.379 -29.3786 -49.1718 0.562392 -32.4309 PRESSAVG: 6398000 46.1188 15.4651 -0.374655 15.465 -53.1973 10.0305 -0.374637 10.0305 8.01079 GPRESSAVG: 6398000 46.3482 14.9554 -0.690855 15.9945 -53.5607 10.3226 0.217738 9.68817 8.16857 TIMING: 6398000 CPU: 16765.3, 0.00257446/step Wall: 16765.3, 0.00257446/step, 2.57589 hours remaining, 209.941406 MB of memory in use. ENERGY: 6398000 626.9396 1888.9722 1821.2830 99.8823 -212889.4474 18011.8377 0.0000 0.0000 34579.2269 -155861.3056 299.3550 -190440.5325 -155761.6400 299.3918 -137.9035 -105.0992 560701.2756 0.3107 0.3187 PRESSURE: 6399000 44.9886 66.9439 -43.6288 66.9449 -291.471 -91.7896 -43.6285 -91.7904 -202.779 GPRESSURE: 6399000 62.4672 104.637 3.04973 81.1602 -272.489 -105.877 -61.2558 -75.2331 -134.006 PRESSAVG: 6399000 -17.1193 -3.28702 -6.60217 -3.287 -18.3861 -50.2084 -6.60216 -50.2085 36.963 GPRESSAVG: 6399000 -17.3928 -2.96685 -6.43847 -3.74995 -18.0833 -49.7726 -6.98312 -49.9062 36.6201 TIMING: 6399000 CPU: 16767.8, 0.00257563/step Wall: 16767.8, 0.00257563/step, 2.57635 hours remaining, 209.941406 MB of memory in use. ENERGY: 6399000 676.9607 1898.8456 1833.7017 113.3639 -213068.8003 18031.5577 0.0000 0.0000 34413.8109 -156100.5597 297.9230 -190514.3706 -156010.6121 298.6571 -149.7539 -114.6757 561861.9392 0.4859 0.3813 PRESSURE: 6400000 -158.325 25.2257 41.627 25.2262 307.581 15.811 41.6267 15.8113 66.8575 GPRESSURE: 6400000 -86.1038 30.3027 73.7898 48.9949 317.898 65.6285 -2.45259 -4.97593 93.4231 PRESSAVG: 6400000 39.8213 22.9244 -4.15922 22.9245 2.68273 -5.65658 -4.15923 -5.65658 -38.9127 GPRESSAVG: 6400000 39.6016 22.8522 -4.34912 22.5394 2.71159 -5.77656 -4.18077 -5.78032 -38.7798 TIMING: 6400000 CPU: 16770.4, 0.00257795/step Wall: 16770.4, 0.00257795/step, 2.57795 hours remaining, 209.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6400000 669.1702 1835.4303 1848.8871 105.8083 -213568.2340 18533.2659 0.0000 0.0000 34172.8562 -156402.8161 295.8370 -190575.6723 -156314.7349 297.7743 72.0379 108.4058 560257.4945 1.1971 1.1778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6400000 WRITING COORDINATES TO RESTART FILE AT STEP 6400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16774.4 LDB: ============== END OF LOAD BALANCING =============== 16774.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16774.4 LDB: ============= START OF LOAD BALANCING ============== 16774.7 LDB: Largest compute 5796 load 0.025794 is 21.5% of average load 0.119797 LDB: Average compute 0.001356 is 1.1% of average load 0.119797 LDB: TIME 16774.7 LOAD: AVG 0.119797 MAX 0.169927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.93 MB LDB: TIME 16774.7 LOAD: AVG 0.119797 MAX 0.169927 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.93 MB LDB: TIME 16774.7 LOAD: AVG 0.119797 MAX 0.169927 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.93 MB LDB: ============== END OF LOAD BALANCING =============== 16774.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16774.7 PRESSURE: 6401000 114.373 -84.6941 -0.876607 -84.6921 -71.9581 89.1097 -0.875449 89.1081 86.0608 GPRESSURE: 6401000 79.7917 -84.7056 -6.46147 -19.0106 -13.3805 79.2704 4.82259 103.845 153.605 PRESSAVG: 6401000 5.9819 25.1504 -11.2296 25.1504 1.47544 -14.8174 -11.2296 -14.8174 -34.9747 GPRESSAVG: 6401000 5.78992 25.3908 -11.3685 25.5431 1.44432 -14.7192 -10.6871 -14.7255 -34.9968 TIMING: 6401000 CPU: 16773, 0.00259987/step Wall: 16773, 0.00259987/step, 2.59914 hours remaining, 208.695312 MB of memory in use. ENERGY: 6401000 621.5437 1893.5107 1832.4907 111.1021 -213270.6345 18242.3266 0.0000 0.0000 34581.7864 -155987.8742 299.3772 -190569.6606 -155889.8251 297.8291 42.8251 73.3388 561089.7254 -9.1724 -9.2542 PRESSURE: 6402000 52.9707 33.687 97.0117 33.6873 -168.146 -39.7708 97.0114 -39.7706 -225.844 GPRESSURE: 6402000 65.367 -23.0701 52.913 88.677 -157.39 -18.3252 47.7043 11.3986 -137.664 PRESSAVG: 6402000 1.31532 -23.7198 -6.20339 -23.7198 4.97121 12.4963 -6.20336 12.4963 -4.77735 GPRESSAVG: 6402000 1.28983 -23.8468 -6.44174 -23.1088 4.8039 12.4641 -6.47464 12.3791 -4.81642 TIMING: 6402000 CPU: 16775.6, 0.00257336/step Wall: 16775.6, 0.00257336/step, 2.57193 hours remaining, 208.898438 MB of memory in use. ENERGY: 6402000 658.4195 1870.2564 1834.3624 111.0594 -212563.6455 17911.1292 0.0000 0.0000 34223.9854 -155954.4331 296.2797 -190178.4185 -155858.3620 298.8641 -113.6729 -76.5624 561299.0451 0.5031 0.4258 PRESSURE: 6403000 33.0752 -37.11 -71.0274 -37.1094 81.006 -121.014 -71.0276 -121.013 -19.9906 GPRESSURE: 6403000 16.6527 -0.66946 27.5879 -75.9871 156.759 -146.353 -109.466 -99.8436 27.4772 PRESSAVG: 6403000 0.101886 11.9836 -8.65951 11.9836 -4.56955 -15.623 -8.65951 -15.623 26.1049 GPRESSAVG: 6403000 -0.120265 11.9736 -8.41138 11.2703 -4.31449 -15.5525 -8.40036 -15.6841 26.0058 TIMING: 6403000 CPU: 16778.1, 0.00256789/step Wall: 16778.1, 0.00256789/step, 2.56575 hours remaining, 208.898438 MB of memory in use. ENERGY: 6403000 616.5193 1836.9287 1844.3219 110.1609 -212994.6057 18200.6313 0.0000 0.0000 34476.8489 -155909.1948 298.4687 -190386.0437 -155807.3709 298.6282 31.3635 66.9629 560492.2880 7.2124 7.1904 PRESSURE: 6404000 -41.611 -50.4235 68.3207 -50.4222 149.55 70.3698 68.3207 70.3696 183.499 GPRESSURE: 6404000 -11.6296 33.4374 49.7005 -66.8849 225.88 40.3969 65.0153 101.285 175.125 PRESSAVG: 6404000 -9.9531 -4.93241 2.08927 -4.93243 6.91639 -0.815987 2.08925 -0.815997 8.46128 GPRESSAVG: 6404000 -9.7919 -4.61096 2.16954 -4.73643 6.71367 -0.917565 1.70426 -0.690063 8.33543 TIMING: 6404000 CPU: 16780.7, 0.00257715/step Wall: 16780.7, 0.00257715/step, 2.57428 hours remaining, 208.898438 MB of memory in use. ENERGY: 6404000 622.8663 1857.7077 1800.9162 115.3828 -212975.6126 18216.7156 0.0000 0.0000 34467.7532 -155894.2710 298.3900 -190362.0241 -155794.7964 298.3548 97.1460 129.7917 562845.3206 1.8082 1.7524 LDB: ============= START OF LOAD BALANCING ============== 16784.7 LDB: ============== END OF LOAD BALANCING =============== 16784.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16784.7 LDB: ============= START OF LOAD BALANCING ============== 16785 LDB: Largest compute 5796 load 0.024763 is 20.7% of average load 0.119818 LDB: Average compute 0.001350 is 1.1% of average load 0.119818 LDB: TIME 16785 LOAD: AVG 0.119818 MAX 0.171681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.465 MB LDB: TIME 16785 LOAD: AVG 0.119818 MAX 0.171681 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: TIME 16785 LOAD: AVG 0.119818 MAX 0.171681 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: ============== END OF LOAD BALANCING =============== 16785 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16785 PRESSURE: 6405000 -162.041 19.5604 46.8035 19.5608 17.0495 -11.1203 46.8046 -11.1194 -196.321 GPRESSURE: 6405000 -128.106 65.1293 48.8065 20.9868 32.7561 -56.1109 -40.3882 1.05855 -154.443 PRESSAVG: 6405000 -21.1191 12.4435 -16.0092 12.4436 -2.06608 10.1648 -16.0092 10.1648 6.14027 GPRESSAVG: 6405000 -21.0768 12.0353 -15.9154 12.1428 -2.29283 10.1681 -15.7136 10.2397 6.09213 TIMING: 6405000 CPU: 16783.3, 0.00259136/step Wall: 16783.3, 0.00259136/step, 2.58776 hours remaining, 209.214844 MB of memory in use. ENERGY: 6405000 652.8058 1913.0619 1840.1540 112.0672 -212694.6348 17975.9428 0.0000 0.0000 34662.1068 -155538.4963 300.0725 -190200.6031 -155438.1954 299.3047 -113.7711 -83.2642 561809.9048 -5.6816 -5.7592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6405000 WRITING COORDINATES TO RESTART FILE AT STEP 6405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6406000 146.527 -244.38 58.1334 -244.381 65.8322 134.156 58.1335 134.156 66.9201 GPRESSURE: 6406000 103.906 -242.091 121.834 -244.605 125.223 196.054 66.3536 47.6209 159.984 PRESSAVG: 6406000 4.67794 9.17337 -34.6852 9.17341 3.75061 -2.34784 -34.6851 -2.34784 10.5158 GPRESSAVG: 6406000 4.19257 9.14787 -34.1023 9.45183 3.81718 -2.23606 -35.3765 -2.09616 10.5764 TIMING: 6406000 CPU: 16785.9, 0.00259153/step Wall: 16785.9, 0.00259153/step, 2.58721 hours remaining, 209.214844 MB of memory in use. ENERGY: 6406000 676.8731 1901.5870 1816.4244 102.8367 -212596.5094 18235.0289 0.0000 0.0000 34639.3614 -155224.3979 299.8756 -189863.7593 -155127.2306 299.7425 93.0930 129.7046 560838.3453 6.3148 6.1954 PRESSURE: 6407000 -112.463 -104.562 -33.4355 -104.562 -8.01244 -27.0935 -33.4359 -27.0926 -31.3773 GPRESSURE: 6407000 -94.7119 -241.093 -24.1593 -5.40983 7.17164 -12.0755 11.6009 -36.7489 19.4056 PRESSAVG: 6407000 -1.83464 -8.71573 2.69052 -8.7157 -11.8551 -7.75018 2.69056 -7.7502 6.29433 GPRESSAVG: 6407000 -1.53647 -8.6365 2.23221 -8.66673 -11.876 -7.89931 3.28428 -7.50442 6.24539 TIMING: 6407000 CPU: 16788.5, 0.00257251/step Wall: 16788.5, 0.00257251/step, 2.56751 hours remaining, 209.214844 MB of memory in use. ENERGY: 6407000 662.7885 1881.3183 1828.9388 104.9957 -212597.1588 17976.4929 0.0000 0.0000 34568.6553 -155573.9692 299.2635 -190142.6245 -155480.9919 299.9128 -50.6176 -22.7115 561004.8609 -2.4651 -2.3890 PRESSURE: 6408000 -100.914 71.1498 -34.253 71.1496 -143.41 -114.543 -34.2538 -114.543 -200.744 GPRESSURE: 6408000 -69.2637 6.09966 -155.056 108.538 -62.8926 -33.4238 45.0062 -109.95 -203.63 PRESSAVG: 6408000 -41.1716 4.77806 -26.8987 4.77807 28.9479 16.4862 -26.8987 16.4862 20.0156 GPRESSAVG: 6408000 -41.1628 5.02908 -26.8227 4.60509 29.1859 16.7554 -26.8161 16.0327 19.8564 TIMING: 6408000 CPU: 16791, 0.00257065/step Wall: 16791, 0.00257065/step, 2.56494 hours remaining, 209.214844 MB of memory in use. ENERGY: 6408000 614.2656 1848.9448 1802.8388 99.9418 -212929.5726 18078.9378 0.0000 0.0000 34570.8501 -155913.7937 299.2825 -190484.6438 -155812.0726 298.8956 -148.3559 -111.9287 563017.9075 2.5973 2.6265 LDB: ============= START OF LOAD BALANCING ============== 16795.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16795.1 LDB: =============== DONE WITH MIGRATION ================ 16795.1 LDB: ============= START OF LOAD BALANCING ============== 16795.3 LDB: Largest compute 5796 load 0.024241 is 20.2% of average load 0.119825 LDB: Average compute 0.001350 is 1.1% of average load 0.119825 LDB: TIME 16795.3 LOAD: AVG 0.119825 MAX 0.170521 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.594 MB LDB: TIME 16795.3 LOAD: AVG 0.119825 MAX 0.170521 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.797 MB LDB: TIME 16795.3 LOAD: AVG 0.119825 MAX 0.170521 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.797 MB LDB: ============== END OF LOAD BALANCING =============== 16795.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16795.3 PRESSURE: 6409000 -247.561 -62.7635 10.505 -62.7628 -5.46587 59.0533 10.5047 59.0537 -17.0608 GPRESSURE: 6409000 -216.778 -20.5192 46.1828 -89.7424 16.1467 12.1698 32.973 177.251 18.8935 PRESSAVG: 6409000 1.07781 -23.9322 0.285262 -23.9322 -25.2448 25.3837 0.285257 25.3837 10.0007 GPRESSAVG: 6409000 1.16966 -24.2382 0.147929 -23.8823 -25.335 25.5522 0.119678 25.7138 10.0705 TIMING: 6409000 CPU: 16793.6, 0.00259021/step Wall: 16793.6, 0.00259021/step, 2.58373 hours remaining, 210.750000 MB of memory in use. ENERGY: 6409000 645.7111 1902.9880 1830.3256 100.9243 -213222.5937 18259.4073 0.0000 0.0000 34666.7432 -155816.4942 300.1127 -190483.2374 -155717.7110 299.0445 -90.0291 -60.5793 559619.4415 -4.7221 -4.6983 PRESSURE: 6410000 -4.57659 95.239 39.4376 95.2398 5.37577 -94.7499 39.4385 -94.7504 184.912 GPRESSURE: 6410000 65.8136 218.204 67.4551 130.278 37.079 -119.992 -5.60107 -70.402 178.862 PRESSAVG: 6410000 -31.8411 -1.93783 -15.1275 -1.9378 34.8645 24.8937 -15.1276 24.8937 -5.32648 GPRESSAVG: 6410000 -31.787 -1.36844 -14.7284 -1.77612 34.5676 25.3213 -15.1527 24.5095 -5.2351 TIMING: 6410000 CPU: 16796.2, 0.00257343/step Wall: 16796.2, 0.00257343/step, 2.56628 hours remaining, 210.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6410000 653.5127 1833.5678 1849.7766 101.1778 -212874.1086 18241.2745 0.0000 0.0000 34395.4206 -155799.3785 297.7638 -190194.7990 -155708.7256 298.7167 61.9036 93.9183 561670.8040 -0.7677 -0.8182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6410000 WRITING COORDINATES TO RESTART FILE AT STEP 6410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6411000 -195.734 119.187 -72.6848 119.186 27.8145 -86.2944 -72.685 -86.2939 -58.1972 GPRESSURE: 6411000 -186.872 118.307 -112.709 116.516 60.4709 -182.132 -74.2967 -96.0115 4.33634 PRESSAVG: 6411000 12.2398 -9.83688 4.91193 -9.83688 -9.02372 -4.97805 4.91191 -4.97804 2.45799 GPRESSAVG: 6411000 12.1417 -10.4001 4.79731 -9.36159 -8.90492 -5.62827 4.88159 -5.04703 2.46777 TIMING: 6411000 CPU: 16808.5, 0.0122999/step Wall: 16808.5, 0.0122999/step, 12.2623 hours remaining, 210.945312 MB of memory in use. ENERGY: 6411000 659.1402 1886.9132 1819.6776 117.2794 -212731.7340 18031.8439 0.0000 0.0000 34585.3595 -155631.5201 299.4081 -190216.8796 -155530.1594 298.8025 -75.3723 -40.6883 561702.1878 1.8913 1.9015 PRESSURE: 6412000 88.3099 124.935 -29.6203 124.935 -29.3901 -156.81 -29.6193 -156.811 -40.2624 GPRESSURE: 6412000 148.324 219.837 14.8487 163.8 -6.82309 -90.771 -67.7677 -154.76 -29.2227 PRESSAVG: 6412000 -25.0861 -8.92743 -19.3481 -8.92742 27.1959 33.6405 -19.3482 33.6405 1.00391 GPRESSAVG: 6412000 -25.345 -9.01014 -19.4421 -9.04413 26.9826 33.7698 -19.1413 33.9804 0.9736 TIMING: 6412000 CPU: 16811.1, 0.00257657/step Wall: 16811.1, 0.00257657/step, 2.56798 hours remaining, 210.945312 MB of memory in use. ENERGY: 6412000 642.3797 1867.3900 1846.4835 113.0016 -212878.0335 18150.7356 0.0000 0.0000 34728.6924 -155529.3507 300.6490 -190258.0431 -155438.5449 299.6470 6.2191 37.4261 562776.6477 1.0379 0.8704 LDB: ============= START OF LOAD BALANCING ============== 16815.1 LDB: ============== END OF LOAD BALANCING =============== 16815.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16815.1 LDB: ============= START OF LOAD BALANCING ============== 16815.4 LDB: Largest compute 5796 load 0.027881 is 23.3% of average load 0.119898 LDB: Average compute 0.001355 is 1.1% of average load 0.119898 LDB: TIME 16815.4 LOAD: AVG 0.119898 MAX 0.16933 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.273 MB LDB: TIME 16815.4 LOAD: AVG 0.119898 MAX 0.16933 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: TIME 16815.4 LOAD: AVG 0.119898 MAX 0.16933 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: ============== END OF LOAD BALANCING =============== 16815.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16815.4 PRESSURE: 6413000 -5.95992 13.7045 101.619 13.7042 43.6198 19.289 101.618 19.2883 -56.9311 GPRESSURE: 6413000 3.7962 -57.6516 186.179 30.3149 57.8587 28.8844 65.194 34.6243 16.8221 PRESSAVG: 6413000 7.30512 -4.58417 7.60069 -4.58417 8.8988 13.2321 7.60072 13.2321 -19.7244 GPRESSAVG: 6413000 7.09328 -4.74425 7.26857 -4.7357 9.00684 13.4312 7.75206 12.7252 -19.6792 TIMING: 6413000 CPU: 16813.7, 0.00259604/step Wall: 16813.7, 0.00259604/step, 2.58666 hours remaining, 209.726562 MB of memory in use. ENERGY: 6413000 650.2085 1941.4922 1812.3434 99.6154 -212629.9053 18085.6508 0.0000 0.0000 34383.1382 -155657.4568 297.6575 -190040.5950 -155558.4615 299.9338 -6.4237 26.1590 561124.7979 -1.1735 -1.1930 PRESSURE: 6414000 138.77 -66.4664 -3.15212 -66.4671 26.0264 181.514 -3.15208 181.514 55.1127 GPRESSURE: 6414000 131.039 -22.7919 -60.6911 -174.361 132.289 154.675 -12.8153 130.38 56.8293 PRESSAVG: 6414000 47.937 16.1371 2.23093 16.1371 -24.6023 -12.1701 2.23093 -12.17 -12.864 GPRESSAVG: 6414000 48.1323 16.2015 2.2802 16.1888 -24.897 -12.3234 2.02583 -11.9943 -13.0782 TIMING: 6414000 CPU: 16816.3, 0.00257866/step Wall: 16816.3, 0.00257866/step, 2.56863 hours remaining, 209.726562 MB of memory in use. ENERGY: 6414000 632.7764 1898.1075 1820.4905 103.5031 -213236.0742 18255.5086 0.0000 0.0000 34655.3954 -155870.2927 300.0144 -190525.6881 -155776.2514 298.8855 73.3031 106.7190 561831.6907 3.4902 3.3857 PRESSURE: 6415000 -150.852 96.288 -40.6528 96.2892 74.6874 11.4434 -40.6525 11.4446 -120.047 GPRESSURE: 6415000 -131.322 48.4556 -13.6958 144.674 133.239 -5.51087 -45.0768 -8.47601 -95.5839 PRESSAVG: 6415000 36.8403 39.5372 -38.5592 39.5372 12.6834 -6.68971 -38.5592 -6.6897 -47.5922 GPRESSAVG: 6415000 36.6294 39.7343 -38.3408 39.6617 12.6631 -6.70016 -38.4107 -6.25536 -47.4726 TIMING: 6415000 CPU: 16818.8, 0.0025818/step Wall: 16818.8, 0.0025818/step, 2.57104 hours remaining, 209.726562 MB of memory in use. ENERGY: 6415000 614.3714 1915.4289 1814.1913 100.7267 -213318.8689 18232.6353 0.0000 0.0000 34740.8867 -155900.6285 300.7545 -190641.5151 -155798.9355 299.3164 -65.4038 -31.2226 561498.2165 0.6438 0.6066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6415000 WRITING COORDINATES TO RESTART FILE AT STEP 6415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6416000 -233.727 -78.6146 23.9992 -78.6155 11.2316 -63.3051 23.9997 -63.3044 26.7728 GPRESSURE: 6416000 -197.603 -4.88265 111.684 -26.5722 20.7522 -51.347 50.978 -19.4004 69.9233 PRESSAVG: 6416000 -13.1231 10.1543 -2.06927 10.1544 34.8365 6.20277 -2.06925 6.20277 4.83116 GPRESSAVG: 6416000 -13.0036 10.5081 -1.74761 9.89454 35.2498 6.2061 -1.93243 5.87362 4.68028 TIMING: 6416000 CPU: 16821.5, 0.00268466/step Wall: 16821.5, 0.00268466/step, 2.67273 hours remaining, 209.726562 MB of memory in use. ENERGY: 6416000 628.6129 1913.0291 1792.3788 99.3121 -212882.7360 18234.9628 0.0000 0.0000 34472.2710 -155742.1693 298.4291 -190214.4403 -155655.7857 299.0671 -65.2408 -35.6426 562388.6656 8.8482 8.9755 LDB: ============= START OF LOAD BALANCING ============== 16825.5 LDB: ============== END OF LOAD BALANCING =============== 16825.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16825.6 LDB: ============= START OF LOAD BALANCING ============== 16825.8 LDB: Largest compute 5796 load 0.025592 is 21.4% of average load 0.119721 LDB: Average compute 0.001355 is 1.1% of average load 0.119721 LDB: TIME 16825.8 LOAD: AVG 0.119721 MAX 0.170023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 16825.8 LOAD: AVG 0.119721 MAX 0.170023 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.629 MB LDB: TIME 16825.8 LOAD: AVG 0.119721 MAX 0.170023 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16825.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16825.8 PRESSURE: 6417000 -177.709 -37.0567 -20.908 -37.0558 -22.3546 -19.441 -20.9075 -19.4419 55.2234 GPRESSURE: 6417000 -109.996 48.6386 -4.05353 -27.6992 -10.5155 39.7988 -4.14846 -12.8511 82.7454 PRESSAVG: 6417000 -6.43563 8.41946 -5.99954 8.41946 3.8145 -16.8468 -5.99957 -16.8468 14.9866 GPRESSAVG: 6417000 -6.57748 7.7357 -6.23561 9.1443 4.05818 -16.8601 -5.91795 -16.5564 14.8636 TIMING: 6417000 CPU: 16824.1, 0.00258525/step Wall: 16824.1, 0.00258525/step, 2.57304 hours remaining, 209.410156 MB of memory in use. ENERGY: 6417000 664.4308 1871.2579 1789.8098 102.7692 -212558.7908 18085.4555 0.0000 0.0000 34566.9221 -155478.1455 299.2485 -190045.0676 -155382.4961 299.6140 -48.2801 -12.5888 562985.7255 4.1218 4.1148 PRESSURE: 6418000 183.588 89.7794 39.2732 89.78 -36.1264 -60.8977 39.2733 -60.8983 -228.441 GPRESSURE: 6418000 258.016 80.786 -12.4862 115.145 -74.1643 -53.4083 62.6294 -131.207 -174.009 PRESSAVG: 6418000 -0.301321 27.2358 -37.6029 27.2358 16.3274 -8.06771 -37.6029 -8.0677 -7.38948 GPRESSAVG: 6418000 -0.065809 27.4761 -37.3187 26.5797 16.0175 -8.3357 -37.8357 -7.47628 -7.1155 TIMING: 6418000 CPU: 16826.7, 0.00258253/step Wall: 16826.7, 0.00258253/step, 2.56962 hours remaining, 209.613281 MB of memory in use. ENERGY: 6418000 690.5772 1940.4380 1781.7156 107.4471 -212699.7633 18157.1980 0.0000 0.0000 34486.9692 -155535.4182 298.5563 -190022.3874 -155436.5829 299.4481 -26.9931 3.2809 561419.6935 2.8788 2.9454 PRESSURE: 6419000 -41.1322 41.6464 -81.1342 41.6462 -264.831 -31.7794 -81.1338 -31.779 -148.896 GPRESSURE: 6419000 -17.0596 3.98558 -85.391 109.51 -224.736 -8.64114 -45.1062 10.2682 -98.8769 PRESSAVG: 6419000 -6.23099 19.2911 -34.5019 19.2911 -2.76509 -7.54445 -34.5019 -7.54451 7.33922 GPRESSAVG: 6419000 -6.31366 19.5149 -34.7272 19.3328 -2.79198 -7.06625 -34.3756 -7.84686 7.51555 TIMING: 6419000 CPU: 16829.3, 0.00257196/step Wall: 16829.3, 0.00257196/step, 2.55838 hours remaining, 209.613281 MB of memory in use. ENERGY: 6419000 635.7487 1947.5266 1829.1362 105.0733 -212816.2728 18122.7955 0.0000 0.0000 34536.4614 -155639.5310 298.9848 -190175.9925 -155546.1935 299.2026 -151.6198 -113.5576 564188.4570 -0.5523 -0.5300 PRESSURE: 6420000 -80.1405 39.9505 -128.302 39.951 -281.107 52.6923 -128.301 52.6926 -102.434 GPRESSURE: 6420000 -21.2911 2.27054 -0.916421 10.8348 -211.143 103.566 -174.962 67.5843 -129.35 PRESSAVG: 6420000 -17.2871 12.1713 -2.23043 12.1713 -6.57325 -19.9894 -2.23043 -19.9894 8.5442 GPRESSAVG: 6420000 -17.1153 11.8958 -2.1463 12.55 -6.44511 -20.169 -2.00361 -19.914 8.2464 TIMING: 6420000 CPU: 16831.8, 0.00257516/step Wall: 16831.8, 0.00257516/step, 2.56085 hours remaining, 209.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6420000 621.2803 1901.6840 1840.5178 108.5230 -212579.2625 17940.2474 0.0000 0.0000 34479.4342 -155687.5758 298.4911 -190167.0100 -155591.1685 298.9591 -154.5603 -120.5949 562803.2542 -5.1054 -5.1047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6420000 WRITING COORDINATES TO RESTART FILE AT STEP 6420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16839 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16839 LDB: =============== DONE WITH MIGRATION ================ 16839 LDB: ============= START OF LOAD BALANCING ============== 16839.3 LDB: Largest compute 5796 load 0.024786 is 20.7% of average load 0.119838 LDB: Average compute 0.001353 is 1.1% of average load 0.119838 LDB: TIME 16839.3 LOAD: AVG 0.119838 MAX 0.171945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.93 MB LDB: TIME 16839.3 LOAD: AVG 0.119838 MAX 0.171945 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.93 MB LDB: TIME 16839.3 LOAD: AVG 0.119838 MAX 0.171945 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.93 MB LDB: ============== END OF LOAD BALANCING =============== 16839.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16839.3 PRESSURE: 6421000 138.729 -154.941 106.777 -154.941 -203.801 12.7161 106.779 12.7163 201.299 GPRESSURE: 6421000 92.1879 -128.662 65.5845 -221.364 -154.988 68.1633 107.41 58.6145 294.619 PRESSAVG: 6421000 8.54284 -32.4499 -2.92093 -32.4499 27.555 31.3777 -2.92093 31.3777 1.46317 GPRESSAVG: 6421000 8.28833 -32.9924 -2.93206 -32.4361 27.3858 31.0756 -3.40539 32.0061 1.75471 TIMING: 6421000 CPU: 16837.6, 0.00574111/step Wall: 16837.6, 0.00574111/step, 5.70762 hours remaining, 208.898438 MB of memory in use. ENERGY: 6421000 634.0789 1907.0538 1848.4649 102.6235 -212881.8839 18175.2311 0.0000 0.0000 34572.4601 -155641.9715 299.2964 -190214.4316 -155551.4038 299.5844 45.4090 77.2729 562111.8817 12.5203 12.4763 PRESSURE: 6422000 -68.8836 -69.7689 -62.6471 -69.7676 48.8168 19.3022 -62.6473 19.3009 -173.814 GPRESSURE: 6422000 20.464 -68.9792 48.557 -156.681 68.615 -18.9229 -169.595 -25.0438 -173.177 PRESSAVG: 6422000 10.6891 -8.46153 17.755 -8.46154 -32.22 2.96323 17.755 2.96324 26.4887 GPRESSAVG: 6422000 10.4965 -7.92044 17.2357 -9.41052 -32.0263 3.3026 17.9242 2.43332 26.2895 TIMING: 6422000 CPU: 16840.2, 0.00257669/step Wall: 16840.2, 0.00257669/step, 2.56094 hours remaining, 208.898438 MB of memory in use. ENERGY: 6422000 669.5206 1853.6174 1818.5479 104.6409 -212540.5079 18064.4744 0.0000 0.0000 34751.6094 -155278.0972 300.8474 -190029.7066 -155178.2806 300.3450 -64.6268 -28.0327 562502.2979 1.6526 1.5865 PRESSURE: 6423000 45.8094 4.54173 -17.6576 4.54141 -28.5598 -165.66 -17.6565 -165.661 -171.388 GPRESSURE: 6423000 48.4858 74.7297 -69.1181 -28.9517 10.4291 -170.895 35.5733 -200.895 -104.253 PRESSAVG: 6423000 46.7718 25.7093 1.97399 25.7093 -48.8934 2.02512 1.97393 2.02516 -5.92036 GPRESSAVG: 6423000 46.8477 25.7893 2.56018 25.8855 -49.0149 2.04521 1.74984 2.07465 -6.11122 TIMING: 6423000 CPU: 16842.7, 0.00257476/step Wall: 16842.7, 0.00257476/step, 2.55831 hours remaining, 208.898438 MB of memory in use. ENERGY: 6423000 666.8318 1861.2029 1797.1633 97.8461 -212444.7852 17938.0960 0.0000 0.0000 34462.4516 -155621.1936 298.3441 -190083.6452 -155520.7968 300.2058 -51.3794 -15.1126 560422.9344 -2.6807 -2.7595 PRESSURE: 6424000 56.5549 50.03 45.5616 50.0323 141.049 25.2056 45.5611 25.2062 60.624 GPRESSURE: 6424000 85.8859 54.0988 15.6007 41.6501 177.35 71.45 31.5743 -15.6039 93.7662 PRESSAVG: 6424000 -14.0149 36.2486 9.43901 36.2486 -5.44584 20.0554 9.43897 20.0554 13.4444 GPRESSAVG: 6424000 -14.0836 36.286 8.90189 36.5615 -5.3758 20.4521 9.40495 19.8393 13.8146 TIMING: 6424000 CPU: 16845.3, 0.00257934/step Wall: 16845.3, 0.00257934/step, 2.56214 hours remaining, 208.898438 MB of memory in use. ENERGY: 6424000 654.2877 1899.8250 1830.3164 112.5129 -213162.9982 18366.7893 0.0000 0.0000 34591.0268 -155708.2401 299.4572 -190299.2669 -155617.1574 299.2057 86.0761 119.0008 561308.0030 -2.0054 -1.8816 LDB: ============= START OF LOAD BALANCING ============== 16849.3 LDB: ============== END OF LOAD BALANCING =============== 16849.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16849.3 LDB: ============= START OF LOAD BALANCING ============== 16849.6 LDB: Largest compute 5796 load 0.026019 is 21.7% of average load 0.119785 LDB: Average compute 0.001351 is 1.1% of average load 0.119785 LDB: TIME 16849.6 LOAD: AVG 0.119785 MAX 0.173738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 16849.6 LOAD: AVG 0.119785 MAX 0.173738 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 16849.6 LOAD: AVG 0.119785 MAX 0.173738 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: ============== END OF LOAD BALANCING =============== 16849.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16849.6 PRESSURE: 6425000 -220.343 -31.5073 60.0143 -31.5069 -38.9567 54.317 60.015 54.317 141.503 GPRESSURE: 6425000 -190.415 93.2974 62.5243 -49.7283 -24.0452 51.8649 68.8126 102.517 178.852 PRESSAVG: 6425000 1.05548 22.5663 15.8803 22.5663 -11.3935 1.74597 15.8803 1.74596 17.9687 GPRESSAVG: 6425000 1.06984 22.626 16.1283 22.661 -11.071 1.61034 15.7947 1.81597 17.8647 TIMING: 6425000 CPU: 16847.9, 0.00259917/step Wall: 16847.9, 0.00259917/step, 2.58112 hours remaining, 209.929688 MB of memory in use. ENERGY: 6425000 668.9994 1914.2579 1841.2182 111.7890 -212627.9639 17926.8818 0.0000 0.0000 34693.5667 -155471.2509 300.3449 -190164.8175 -155378.8127 299.4122 -39.2655 -11.8693 560666.5884 2.5436 2.6212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6425000 WRITING COORDINATES TO RESTART FILE AT STEP 6425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6426000 30.1837 8.98487 43.2597 8.98485 -50.571 37.7052 43.2595 37.7053 155.562 GPRESSURE: 6426000 75.4733 28.6623 20.688 -44.412 33.6492 20.3819 54.3586 89.1066 127.573 PRESSAVG: 6426000 -10.2732 25.181 -17.1173 25.181 -19.9114 25.0911 -17.1173 25.0912 16.5669 GPRESSAVG: 6426000 -10.2932 25.0736 -16.9875 25.13 -19.9623 24.5052 -16.8244 25.5924 16.8273 TIMING: 6426000 CPU: 16850.5, 0.00262268/step Wall: 16850.5, 0.00262268/step, 2.60374 hours remaining, 210.132812 MB of memory in use. ENERGY: 6426000 656.7172 1931.6930 1835.3415 97.0308 -213168.3962 18310.3829 0.0000 0.0000 34640.0339 -155697.1968 299.8814 -190337.2308 -155602.9197 299.3912 45.0582 78.8984 563142.0201 -4.5392 -4.4761 PRESSURE: 6427000 20.3625 -111.671 64.3517 -111.672 -141.244 -23.0745 64.3516 -23.0748 -198.253 GPRESSURE: 6427000 72.4203 -170.788 -7.54377 -49.2459 -95.6988 -86.3901 31.5284 38.5197 -193.995 PRESSAVG: 6427000 1.96698 -4.59719 -22.6894 -4.59717 -2.5399 35.6884 -22.6894 35.6883 14.2089 GPRESSAVG: 6427000 2.22725 -5.00148 -23.2673 -4.77599 -2.95044 35.9682 -22.9347 35.9612 14.2314 TIMING: 6427000 CPU: 16853.1, 0.0025769/step Wall: 16853.1, 0.0025769/step, 2.55757 hours remaining, 210.132812 MB of memory in use. ENERGY: 6427000 692.1731 1867.8319 1838.7197 105.8361 -212983.6372 18058.8426 0.0000 0.0000 34743.5743 -155676.6594 300.7778 -190420.2337 -155584.8643 299.6820 -106.3783 -72.4246 561618.9339 4.5453 4.5027 PRESSURE: 6428000 -76.6568 -90.7568 154.847 -90.7566 28.3285 -175.359 154.848 -175.359 60.3399 GPRESSURE: 6428000 -42.6002 -16.6863 145.89 -132.553 35.6394 -216.083 156.775 -181.408 125.486 PRESSAVG: 6428000 7.96937 -1.45362 6.86091 -1.45362 14.976 -7.52871 6.86089 -7.52874 -8.33536 GPRESSAVG: 6428000 8.02147 -1.03167 7.06069 -1.20733 14.9234 -7.35057 6.82975 -8.03236 -8.36454 TIMING: 6428000 CPU: 16855.7, 0.00257552/step Wall: 16855.7, 0.00257552/step, 2.55549 hours remaining, 210.132812 MB of memory in use. ENERGY: 6428000 636.0782 1935.8946 1840.8160 100.1671 -213190.3507 18267.4089 0.0000 0.0000 34664.0912 -155745.8947 300.0897 -190409.9859 -155644.2437 299.7425 4.0039 39.5084 562342.3950 4.8700 4.8601 LDB: ============= START OF LOAD BALANCING ============== 16859.7 LDB: ============== END OF LOAD BALANCING =============== 16859.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16859.7 LDB: ============= START OF LOAD BALANCING ============== 16860 LDB: Largest compute 5796 load 0.026194 is 21.9% of average load 0.119786 LDB: Average compute 0.001353 is 1.1% of average load 0.119786 LDB: TIME 16860 LOAD: AVG 0.119786 MAX 0.172194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 16860 LOAD: AVG 0.119786 MAX 0.172194 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: TIME 16860 LOAD: AVG 0.119786 MAX 0.172194 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: ============== END OF LOAD BALANCING =============== 16860 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16860 PRESSURE: 6429000 -52.3956 -22.2555 -32.9578 -22.2559 127.947 -116.283 -32.9577 -116.283 80.9951 GPRESSURE: 6429000 22.8731 -31.1959 -71.7058 -0.760342 121.145 -89.6433 -73.8181 -36.7548 101.544 PRESSAVG: 6429000 -21.4237 1.36779 12.144 1.36779 -9.32841 0.176297 12.144 0.176358 45.9503 GPRESSAVG: 6429000 -21.211 1.47052 12.0956 1.29978 -9.38049 0.115078 12.1738 0.670485 45.6121 TIMING: 6429000 CPU: 16858.3, 0.00258763/step Wall: 16858.3, 0.00258763/step, 2.56678 hours remaining, 209.101562 MB of memory in use. ENERGY: 6429000 647.0208 1920.1073 1814.9420 113.6409 -212652.8743 18150.9841 0.0000 0.0000 34534.2538 -155471.9253 298.9657 -190006.1792 -155385.1415 299.8996 52.1822 81.8538 561758.1554 5.0661 5.0069 PRESSURE: 6430000 -27.1948 -14.0892 209.001 -14.0891 -29.5645 30.3293 209 30.3294 38.5472 GPRESSURE: 6430000 58.8149 -2.41902 216.326 -44.6227 -30.3241 -13.5663 201.54 19.6336 57.7274 PRESSAVG: 6430000 -19.4392 0.724674 -13.4259 0.724645 13.3042 -37.3542 -13.4259 -37.3542 -5.8564 GPRESSAVG: 6430000 -19.574 0.7223 -13.3406 0.354747 13.3625 -37.5169 -13.062 -37.3592 -5.76208 TIMING: 6430000 CPU: 16860.9, 0.00257729/step Wall: 16860.9, 0.00257729/step, 2.55582 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6430000 644.1138 1892.0048 1804.4465 104.2967 -212772.9651 18041.1918 0.0000 0.0000 34809.2901 -155477.6213 301.3467 -190286.9115 -155378.8980 299.8400 -6.0707 28.7394 561439.2055 -3.9971 -3.9912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6430000 WRITING COORDINATES TO RESTART FILE AT STEP 6430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6431000 -268.054 1.95635 -46.8902 1.95606 -308.301 98.6292 -46.8896 98.6303 150.576 GPRESSURE: 6431000 -188.85 -30.6545 -84.5153 34.6856 -294.782 91.4199 -8.95479 115.576 167.318 PRESSAVG: 6431000 23.6542 54.2525 4.81166 54.2525 -23.1212 3.02961 4.81162 3.02965 28.9678 GPRESSAVG: 6431000 23.7617 54.083 4.6396 54.7818 -23.0772 3.16179 4.73924 3.12046 28.5639 TIMING: 6431000 CPU: 16863.5, 0.0026003/step Wall: 16863.5, 0.0026003/step, 2.57791 hours remaining, 209.101562 MB of memory in use. ENERGY: 6431000 646.1494 1936.4242 1820.8621 108.5005 -212999.4041 18045.2042 0.0000 0.0000 34498.0988 -155944.1649 298.6527 -190442.2637 -155852.2954 299.4008 -141.9260 -105.4379 561817.5669 9.8336 9.7495 PRESSURE: 6432000 -131.31 62.158 95.0253 62.1578 -142.123 86.948 95.0256 86.9471 -446.552 GPRESSURE: 6432000 -80.4357 38.8385 67.6762 117.711 -106.058 36.4391 114.886 52.0286 -442.525 PRESSAVG: 6432000 -25.0384 5.19564 -11.0044 5.19564 -1.46755 25.1741 -11.0043 25.1741 24.7104 GPRESSAVG: 6432000 -25.2432 4.90804 -11.0882 5.31051 -1.78106 25.3882 -10.9149 24.7691 25.0661 TIMING: 6432000 CPU: 16866, 0.00258138/step Wall: 16866, 0.00258138/step, 2.55843 hours remaining, 209.101562 MB of memory in use. ENERGY: 6432000 671.3748 1912.3420 1818.8894 117.7729 -212729.2976 17890.2082 0.0000 0.0000 34377.3222 -155941.3879 297.6071 -190318.7102 -155836.3609 297.8722 -239.9949 -209.6731 563424.7709 -0.5985 -0.6527 LDB: ============= START OF LOAD BALANCING ============== 16870.1 LDB: ============== END OF LOAD BALANCING =============== 16870.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16870.1 LDB: ============= START OF LOAD BALANCING ============== 16870.3 LDB: Largest compute 5796 load 0.026634 is 22.2% of average load 0.119812 LDB: Average compute 0.001356 is 1.1% of average load 0.119812 LDB: TIME 16870.3 LOAD: AVG 0.119812 MAX 0.170932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 16870.3 LOAD: AVG 0.119812 MAX 0.170932 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 16870.3 LOAD: AVG 0.119812 MAX 0.170932 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16870.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16870.3 PRESSURE: 6433000 70.3317 -118.658 -61.6359 -118.657 -6.46476 94.1778 -61.6353 94.1782 -138.251 GPRESSURE: 6433000 95.6444 -51.0527 -32.2267 -148.724 55.1135 218.306 -48.7418 -38.6569 -121.639 PRESSAVG: 6433000 1.5414 18.2278 3.42471 18.2278 3.02396 24.6884 3.42471 24.6883 9.16246 GPRESSAVG: 6433000 1.51601 18.6359 3.36878 17.4842 3.2171 24.485 3.50414 24.9211 9.0999 TIMING: 6433000 CPU: 16868.6, 0.00259306/step Wall: 16868.6, 0.00259306/step, 2.56929 hours remaining, 209.101562 MB of memory in use. ENERGY: 6433000 659.1553 1907.2069 1806.5198 90.8129 -213124.9116 18075.6488 0.0000 0.0000 34688.8672 -155896.7008 300.3042 -190585.5679 -155799.3260 298.4225 -24.7946 9.7061 561044.8604 4.5759 4.6110 PRESSURE: 6434000 27.8355 -11.4683 135.764 -11.4666 -327.084 -70.488 135.764 -70.4874 -11.569 GPRESSURE: 6434000 65.6381 -52.2937 122.947 12.7093 -264.685 -6.10857 95.6589 -33.6089 0.832092 PRESSAVG: 6434000 23.6851 -20.3138 32.7222 -20.3138 -2.31836 8.06598 32.7222 8.06597 -15.6649 GPRESSAVG: 6434000 23.7344 -20.5036 32.8577 -20.0228 -2.05298 8.41722 32.6288 8.32435 -15.9069 TIMING: 6434000 CPU: 16871.2, 0.00257523/step Wall: 16871.2, 0.00257523/step, 2.55091 hours remaining, 209.101562 MB of memory in use. ENERGY: 6434000 645.8915 1889.4433 1827.4088 113.3872 -213169.4822 18062.2580 0.0000 0.0000 34216.1162 -156414.9771 296.2115 -190631.0933 -156320.3340 298.4360 -103.6058 -66.0715 560546.2007 1.9006 1.9248 PRESSURE: 6435000 -117.549 212.721 10.6942 212.721 52.7199 -123.552 10.6947 -123.553 52.4596 GPRESSURE: 6435000 -117.438 207.924 -24.5847 193.34 128.176 -65.5208 42.3051 -154.189 80.0976 PRESSAVG: 6435000 -8.15576 38.8284 15.5535 38.8284 16.3154 9.36362 15.5535 9.36363 -3.61565 GPRESSAVG: 6435000 -8.20287 38.8146 15.4503 38.9458 16.0809 9.27717 15.8206 8.99887 -3.14928 TIMING: 6435000 CPU: 16873.8, 0.00258453/step Wall: 16873.8, 0.00258453/step, 2.5594 hours remaining, 209.101562 MB of memory in use. ENERGY: 6435000 619.5258 1884.5496 1797.4399 114.7086 -213023.2048 17997.7414 0.0000 0.0000 34469.6645 -156139.5749 298.4065 -190609.2394 -156048.8319 297.4713 -4.1231 30.2786 559891.1100 1.5147 1.5763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6435000 WRITING COORDINATES TO RESTART FILE AT STEP 6435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6436000 113.075 -65.6029 -20.9529 -65.602 -52.312 125.144 -20.9525 125.144 -295.869 GPRESSURE: 6436000 122.325 -127.314 -72.1408 -5.42498 -34.2381 145.696 -26.4752 157.619 -227.924 PRESSAVG: 6436000 -13.0294 -15.7689 26.3254 -15.769 -31.9633 28.7779 26.3253 28.778 30.9859 GPRESSAVG: 6436000 -12.9839 -15.2781 26.5277 -15.6713 -32.217 28.2979 25.9405 29.4687 31.0743 TIMING: 6436000 CPU: 16876.5, 0.0026738/step Wall: 16876.5, 0.0026738/step, 2.64706 hours remaining, 209.101562 MB of memory in use. ENERGY: 6436000 663.5393 1911.6462 1829.2201 103.1594 -212940.3143 18114.4726 0.0000 0.0000 34488.7710 -155829.5055 298.5719 -190318.2765 -155730.6979 298.7253 -78.3686 -46.6124 561826.6371 -4.6689 -4.7089 LDB: ============= START OF LOAD BALANCING ============== 16880.5 LDB: ============== END OF LOAD BALANCING =============== 16880.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16880.5 LDB: ============= START OF LOAD BALANCING ============== 16880.8 LDB: Largest compute 5796 load 0.027516 is 23.0% of average load 0.119772 LDB: Average compute 0.001354 is 1.1% of average load 0.119772 LDB: TIME 16880.8 LOAD: AVG 0.119772 MAX 0.172904 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 16880.8 LOAD: AVG 0.119772 MAX 0.172904 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: TIME 16880.8 LOAD: AVG 0.119772 MAX 0.172904 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16880.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16880.8 PRESSURE: 6437000 203.713 -18.3604 7.17186 -18.3614 77.2565 -90.0937 7.17234 -90.0937 -42.1119 GPRESSURE: 6437000 243.342 -62.3674 54.1189 -21.0322 127.159 -7.24778 62.6627 -147.343 -27.2598 PRESSAVG: 6437000 -6.99895 7.85928 0.148056 7.85931 -1.59099 15.261 0.148041 15.261 6.25455 GPRESSAVG: 6437000 -7.02678 8.07869 0.288138 7.57625 -1.35549 16.0875 0.252472 14.9369 6.06106 TIMING: 6437000 CPU: 16879.1, 0.0025989/step Wall: 16879.1, 0.0025989/step, 2.57219 hours remaining, 209.101562 MB of memory in use. ENERGY: 6437000 601.0975 1807.8733 1845.6236 97.4439 -212926.8319 18063.8974 0.0000 0.0000 34746.0491 -155764.8471 300.7992 -190510.8962 -155666.8760 299.5333 79.6191 114.4136 559730.4132 -0.7785 -0.7737 PRESSURE: 6438000 25.9164 -40.9121 96.5727 -40.9106 -79.5148 24.2354 96.5736 24.2355 11.7106 GPRESSURE: 6438000 92.0972 -36.6198 -9.46827 4.33265 -89.3832 87.1094 116.993 25.279 49.7662 PRESSAVG: 6438000 26.3397 0.476633 -5.48263 0.476559 -0.290653 9.6012 -5.48262 9.60121 -16.9174 GPRESSAVG: 6438000 26.2279 0.390154 -5.85934 0.411514 -0.263336 9.32248 -5.8525 9.88131 -16.5664 TIMING: 6438000 CPU: 16881.6, 0.00257046/step Wall: 16881.6, 0.00257046/step, 2.54332 hours remaining, 209.101562 MB of memory in use. ENERGY: 6438000 629.5157 1860.8969 1843.1430 109.0525 -212955.2100 18226.3466 0.0000 0.0000 34449.0621 -155837.1933 298.2282 -190286.2554 -155739.9782 298.9153 -13.9626 17.4934 560916.6827 3.0439 3.1327 PRESSURE: 6439000 -74.5405 -83.0654 70.4133 -83.066 106.166 123.03 70.414 123.03 -252.681 GPRESSURE: 6439000 -36.9564 -67.4538 90.27 -57.9126 104.869 50.3914 -7.39446 99.6929 -197.722 PRESSAVG: 6439000 0.693922 -25.4322 17.212 -25.4322 -10.8037 24.7652 17.2121 24.7652 7.12042 GPRESSAVG: 6439000 0.789166 -25.5214 17.3008 -24.8881 -10.69 24.4955 17.553 24.8506 6.748 TIMING: 6439000 CPU: 16884.2, 0.0025794/step Wall: 16884.2, 0.0025794/step, 2.55146 hours remaining, 209.101562 MB of memory in use. ENERGY: 6439000 647.6336 1956.5564 1846.7674 110.1224 -213110.0650 18265.6772 0.0000 0.0000 34465.3396 -155817.9683 298.3691 -190283.3079 -155724.9180 298.6850 -73.6851 -43.2697 562578.3368 -0.9965 -1.0509 PRESSURE: 6440000 -162.32 14.3548 -87.261 14.3526 115.153 -13.4988 -87.2595 -13.4995 -177.796 GPRESSURE: 6440000 -121.993 -56.2768 -62.7575 73.603 148.873 -31.1039 -105.638 79.1498 -150.664 PRESSAVG: 6440000 -10.8426 -42.9091 7.47878 -42.9091 -13.9649 -5.68265 7.47878 -5.6827 23.7021 GPRESSAVG: 6440000 -10.8493 -42.8676 7.21614 -43.1946 -13.8466 -5.71982 7.40199 -5.60846 23.6067 TIMING: 6440000 CPU: 16886.8, 0.00257092/step Wall: 16886.8, 0.00257092/step, 2.54235 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6440000 669.8973 1896.6964 1854.7468 110.3924 -213078.6228 18115.5610 0.0000 0.0000 34479.1611 -155952.1678 298.4887 -190431.3289 -155851.0633 299.3049 -74.9877 -41.2610 560742.0057 -0.3685 -0.3631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6440000 WRITING COORDINATES TO RESTART FILE AT STEP 6440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16890.9 LDB: ============== END OF LOAD BALANCING =============== 16890.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16890.9 LDB: ============= START OF LOAD BALANCING ============== 16891.1 LDB: Largest compute 5796 load 0.026764 is 22.3% of average load 0.119817 LDB: Average compute 0.001355 is 1.1% of average load 0.119817 LDB: TIME 16891.1 LOAD: AVG 0.119817 MAX 0.171337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 16891.1 LOAD: AVG 0.119817 MAX 0.171337 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.148 MB LDB: TIME 16891.1 LOAD: AVG 0.119817 MAX 0.171337 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.148 MB LDB: ============== END OF LOAD BALANCING =============== 16891.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16891.1 PRESSURE: 6441000 -42.8147 66.4957 66.1632 66.4938 -233.776 127.725 66.1629 127.725 -165.353 GPRESSURE: 6441000 -107.983 42.0925 31.242 59.344 -144.548 75.7155 163.814 123.742 -99.8747 PRESSAVG: 6441000 20.6324 20.2735 1.72882 20.2735 -23.6389 -6.48723 1.72886 -6.48727 16.737 GPRESSAVG: 6441000 20.2681 20.572 1.9677 20.0276 -23.4954 -6.53535 1.98875 -6.53406 16.7062 TIMING: 6441000 CPU: 16889.4, 0.00263319/step Wall: 16889.4, 0.00263319/step, 2.6032 hours remaining, 210.183594 MB of memory in use. ENERGY: 6441000 655.6225 1853.0204 1825.0289 99.0196 -212994.1573 17983.3353 0.0000 0.0000 34657.1614 -155920.9694 300.0297 -190578.1307 -155830.1956 298.4618 -147.3146 -117.4686 562459.4120 4.5769 4.4930 PRESSURE: 6442000 -389.28 -80.6838 -162.172 -80.6842 -141.129 104.552 -162.172 104.551 -64.9529 GPRESSURE: 6442000 -324.671 -14.4724 -188.806 -113.081 -83.2631 44.6416 -170.255 116.835 -91.7284 PRESSAVG: 6442000 22.5183 6.77783 -1.70425 6.77785 -16.1417 -19.7189 -1.70427 -19.7189 -4.47051 GPRESSAVG: 6442000 22.6073 6.55527 -1.43149 7.13142 -16.1876 -19.6863 -2.07628 -19.5109 -4.37314 TIMING: 6442000 CPU: 16892, 0.00258015/step Wall: 16892, 0.00258015/step, 2.55005 hours remaining, 210.386719 MB of memory in use. ENERGY: 6442000 625.3337 1932.6424 1834.4321 102.8284 -212735.8797 17869.0040 0.0000 0.0000 34735.1991 -155636.4399 300.7053 -190371.6390 -155536.7106 298.9808 -198.4541 -166.5542 562714.7081 0.6354 0.6822 PRESSURE: 6443000 -32.5533 -152.002 -41.5388 -152.002 -77.2225 24.1073 -41.5393 24.1062 144.105 GPRESSURE: 6443000 25.0513 -132.4 -81.7046 -152.798 -12.6848 -38.9388 -25.3506 78.8892 116.511 PRESSAVG: 6443000 -4.93952 9.73858 0.154246 9.73856 3.17539 -4.39617 0.154246 -4.39616 3.35596 GPRESSAVG: 6443000 -4.62425 9.69864 -0.0757217 9.81726 2.93872 -4.4562 0.219523 -4.50276 3.26309 TIMING: 6443000 CPU: 16894.6, 0.00258392/step Wall: 16894.6, 0.00258392/step, 2.55306 hours remaining, 210.386719 MB of memory in use. ENERGY: 6443000 649.6554 1906.1259 1836.7547 110.7595 -212986.6793 18257.9512 0.0000 0.0000 34451.1967 -155774.2359 298.2467 -190225.4326 -155676.7178 299.3064 11.4429 42.9593 563086.0408 0.5306 0.5259 PRESSURE: 6444000 106.572 -5.21949 -7.39649 -5.22007 76.3606 -121.233 -7.39805 -121.232 -65.4559 GPRESSURE: 6444000 163.489 -23.8917 50.2225 -0.450016 137.531 -219.58 -49.5095 -164.981 -77.0859 PRESSAVG: 6444000 -17.38 12.4561 9.92979 12.4561 -22.4077 -11.3017 9.92977 -11.3017 44.4814 GPRESSAVG: 6444000 -17.563 12.5381 9.98199 12.6759 -22.2538 -11.4183 10.088 -11.3224 44.5955 TIMING: 6444000 CPU: 16897.2, 0.00257516/step Wall: 16897.2, 0.00257516/step, 2.54369 hours remaining, 210.386719 MB of memory in use. ENERGY: 6444000 638.0016 1890.7173 1815.8981 104.4508 -213074.8085 18250.8536 0.0000 0.0000 34413.1105 -155961.7766 297.9169 -190374.8871 -155874.5543 299.0677 39.1589 74.6447 561473.3093 1.5646 1.5929 LDB: ============= START OF LOAD BALANCING ============== 16901.2 LDB: ============== END OF LOAD BALANCING =============== 16901.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16901.2 LDB: ============= START OF LOAD BALANCING ============== 16901.4 LDB: Largest compute 5796 load 0.026601 is 22.2% of average load 0.119880 LDB: Average compute 0.001350 is 1.1% of average load 0.119880 LDB: TIME 16901.4 LOAD: AVG 0.11988 MAX 0.1715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.418 MB LDB: TIME 16901.4 LOAD: AVG 0.11988 MAX 0.1715 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 16901.4 LOAD: AVG 0.11988 MAX 0.1715 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: ============== END OF LOAD BALANCING =============== 16901.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16901.5 PRESSURE: 6445000 -60.181 -9.38513 54.0449 -9.38512 -178.687 18.5688 54.0454 18.5684 71.4316 GPRESSURE: 6445000 -70.4136 -96.4123 -14.2305 34.4463 -76.4832 77.241 -27.0495 -23.5621 71.1858 PRESSAVG: 6445000 -2.3065 -13.822 6.38538 -13.822 1.24139 -0.917083 6.3854 -0.91708 5.68728 GPRESSAVG: 6445000 -2.52701 -13.8356 6.41122 -13.9465 1.38543 -0.956416 6.22668 -0.571688 5.64781 TIMING: 6445000 CPU: 16899.8, 0.00259505/step Wall: 16899.8, 0.00259505/step, 2.56261 hours remaining, 209.468750 MB of memory in use. ENERGY: 6445000 637.8569 1851.4528 1800.8590 115.9170 -213164.0300 18221.2404 0.0000 0.0000 34754.5942 -155782.1098 300.8732 -190536.7040 -155688.9307 298.5193 -55.8121 -25.2370 561096.8925 1.5407 1.5021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6445000 WRITING COORDINATES TO RESTART FILE AT STEP 6445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6446000 -256.167 -0.555709 74.6139 -0.555326 147.817 53.8496 74.615 53.8504 -136.843 GPRESSURE: 6446000 -198.82 9.12214 54.3887 -41.4433 197.215 -25.249 23.7773 19.5773 -141.118 PRESSAVG: 6446000 -21.1534 -14.5851 17.7389 -14.5851 -0.895236 27.1733 17.7388 27.1733 19.1323 GPRESSAVG: 6446000 -20.8291 -14.5443 17.7324 -14.3729 -0.962792 27.1394 17.5358 26.9517 19.0217 TIMING: 6446000 CPU: 16902.6, 0.00280438/step Wall: 16902.6, 0.00280438/step, 2.76855 hours remaining, 209.832031 MB of memory in use. ENERGY: 6446000 653.5968 1904.8133 1827.5905 106.1613 -213406.1657 18212.2465 0.0000 0.0000 34481.0443 -156220.7131 298.5051 -190701.7574 -156123.1200 298.2008 -81.7310 -47.5744 561229.5127 -0.9721 -0.9234 PRESSURE: 6447000 21.5256 66.8306 -198.965 66.831 -20.273 252.183 -198.966 252.182 -108.462 GPRESSURE: 6447000 10.8679 33.0007 -188.529 68.6988 -22.9822 235.024 -204.486 236.469 0.484361 PRESSAVG: 6447000 -15.6262 -2.09924 -7.51412 -2.09927 1.10048 -7.13321 -7.51416 -7.1332 3.56939 GPRESSAVG: 6447000 -16.0344 -2.26958 -7.34578 -2.29378 1.277 -6.58487 -7.49355 -7.0058 3.98011 TIMING: 6447000 CPU: 16905.1, 0.00258249/step Wall: 16905.1, 0.00258249/step, 2.54877 hours remaining, 209.832031 MB of memory in use. ENERGY: 6447000 632.0290 1942.4866 1812.8595 96.1849 -212874.9772 17963.6113 0.0000 0.0000 34353.1856 -156074.6202 297.3982 -190427.8058 -155981.4751 298.3244 -35.7365 -3.8767 562171.5412 -3.6521 -3.5924 PRESSURE: 6448000 -132.49 -127.734 -76.822 -127.734 69.3679 -15.8991 -76.8217 -15.8997 -20.8206 GPRESSURE: 6448000 -61.3654 -125.542 -70.9151 -80.6238 79.4323 -59.2169 -36.3711 -27.149 -0.797223 PRESSAVG: 6448000 23.5788 -7.38236 -22.4615 -7.38232 -7.78133 20.2106 -22.4616 20.2105 -24.0598 GPRESSAVG: 6448000 23.6848 -7.44569 -22.3466 -7.64423 -7.90853 19.5443 -22.0052 20.6078 -24.0029 TIMING: 6448000 CPU: 16907.7, 0.00258396/step Wall: 16907.7, 0.00258396/step, 2.54951 hours remaining, 209.832031 MB of memory in use. ENERGY: 6448000 658.1772 1940.2363 1811.9004 104.7863 -212849.7983 18235.0688 0.0000 0.0000 34245.2626 -155854.3668 296.4639 -190099.6294 -155755.6111 298.5391 -27.9809 5.7565 561773.7363 -2.7541 -2.7422 LDB: ============= START OF LOAD BALANCING ============== 16911.7 LDB: ============== END OF LOAD BALANCING =============== 16911.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16911.7 LDB: ============= START OF LOAD BALANCING ============== 16912 LDB: Largest compute 5796 load 0.026538 is 22.2% of average load 0.119811 LDB: Average compute 0.001354 is 1.1% of average load 0.119811 LDB: TIME 16912 LOAD: AVG 0.119811 MAX 0.168161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.445 MB LDB: TIME 16912 LOAD: AVG 0.119811 MAX 0.168161 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: TIME 16912 LOAD: AVG 0.119811 MAX 0.168161 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: ============== END OF LOAD BALANCING =============== 16912 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16912 PRESSURE: 6449000 71.5549 20.6128 -0.956163 20.6139 188.998 27.8444 -0.955551 27.8453 -268.472 GPRESSURE: 6449000 70.0303 74.347 35.3249 -18.852 154.357 53.061 -40.9733 65.951 -145.716 PRESSAVG: 6449000 -17.1638 -6.38664 -28.4571 -6.38659 14.5389 17.5632 -28.4571 17.5632 3.29495 GPRESSAVG: 6449000 -17.1562 -5.87054 -28.5195 -5.92155 14.5805 17.7396 -29.0413 17.4931 3.0785 TIMING: 6449000 CPU: 16910.3, 0.00260129/step Wall: 16910.3, 0.00260129/step, 2.56588 hours remaining, 209.988281 MB of memory in use. ENERGY: 6449000 658.4005 1960.7303 1811.1972 111.5217 -213013.2153 18202.9412 0.0000 0.0000 34749.3463 -155519.0781 300.8278 -190268.4244 -155429.2369 299.4421 -2.6398 26.2238 563039.3238 0.2234 0.1676 PRESSURE: 6450000 -132.168 77.39 -56.5453 77.3894 254.096 -60.7938 -56.5449 -60.7936 -72.7636 GPRESSURE: 6450000 -101.772 26.6004 -65.0146 75.252 276.042 -75.5652 -77.496 0.740508 -23.1963 PRESSAVG: 6450000 -32.203 -17.2911 35.5857 -17.2911 29.7645 -60.807 35.5858 -60.807 -13.579 GPRESSAVG: 6450000 -32.2714 -17.9252 35.1717 -17.2141 29.5413 -60.5859 35.991 -60.9697 -13.7082 TIMING: 6450000 CPU: 16912.9, 0.00259011/step Wall: 16912.9, 0.00259011/step, 2.55414 hours remaining, 210.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6450000 641.9484 1899.2448 1859.5601 115.0336 -212951.9637 18080.2489 0.0000 0.0000 34548.6807 -155807.2473 299.0906 -190355.9280 -155717.5455 299.2066 16.3882 50.3581 561155.6812 -5.3392 -5.4794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6450000 WRITING COORDINATES TO RESTART FILE AT STEP 6450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6451000 -260.344 -34.1539 -37.9781 -34.1549 -27.6173 -77.7392 -37.9787 -77.7403 -314.631 GPRESSURE: 6451000 -271.445 -23.7201 7.8403 15.5882 31.675 7.05869 -56.2128 -131.942 -267.368 PRESSAVG: 6451000 -32.2114 4.02643 -21.8093 4.02646 41.359 -8.6892 -21.8093 -8.68922 -6.33134 GPRESSAVG: 6451000 -32.2505 4.35499 -21.0631 4.03167 41.5229 -8.75301 -21.9992 -8.6907 -6.32796 TIMING: 6451000 CPU: 16915.6, 0.00265867/step Wall: 16915.6, 0.00265867/step, 2.62101 hours remaining, 210.058594 MB of memory in use. ENERGY: 6451000 670.7176 1950.4567 1824.4957 117.0289 -212854.2962 17895.0432 0.0000 0.0000 34409.1919 -155987.3622 297.8830 -190396.5541 -155894.1016 299.1106 -200.8642 -169.0460 561316.0356 0.9388 0.9815 PRESSURE: 6452000 203.697 12.7588 -30.6478 12.759 122.823 36.6591 -30.6483 36.6588 149.486 GPRESSURE: 6452000 235.654 -57.6263 14.9642 6.84849 219.729 -3.30387 -38.064 75.1389 123.876 PRESSAVG: 6452000 10.9736 0.64771 2.3436 0.647709 1.6554 -3.68521 2.34359 -3.6852 -1.31361 GPRESSAVG: 6452000 11.0176 0.557614 2.04599 0.852022 1.78652 -3.57799 2.83727 -4.02986 -1.32913 TIMING: 6452000 CPU: 16918.2, 0.00258268/step Wall: 16918.2, 0.00258268/step, 2.54538 hours remaining, 210.058594 MB of memory in use. ENERGY: 6452000 633.8435 1902.9866 1822.5210 108.6957 -213212.3508 18415.1404 0.0000 0.0000 34509.6143 -155819.5494 298.7524 -190329.1636 -155717.7132 298.7876 158.6689 193.0863 562030.3879 3.7718 3.8250 LDB: ============= START OF LOAD BALANCING ============== 16922.2 LDB: ============== END OF LOAD BALANCING =============== 16922.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16922.2 LDB: ============= START OF LOAD BALANCING ============== 16922.4 LDB: Largest compute 5796 load 0.027001 is 22.5% of average load 0.119807 LDB: Average compute 0.001357 is 1.1% of average load 0.119807 LDB: TIME 16922.4 LOAD: AVG 0.119807 MAX 0.171204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.5 MB LDB: TIME 16922.4 LOAD: AVG 0.119807 MAX 0.171204 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: TIME 16922.4 LOAD: AVG 0.119807 MAX 0.171204 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: ============== END OF LOAD BALANCING =============== 16922.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16922.4 PRESSURE: 6453000 99.1878 -30.8564 111.237 -30.8567 142.644 80.0358 111.236 80.0352 -113.351 GPRESSURE: 6453000 181.408 -34.4205 100.984 -54.02 136.154 140.398 125.814 92.8308 -85.7822 PRESSAVG: 6453000 -16.8397 -18.4159 16.3742 -18.4159 44.8982 0.780317 16.3742 0.780321 -11.5148 GPRESSAVG: 6453000 -17.0274 -18.7406 16.433 -18.6114 45.166 0.846437 15.7591 1.05889 -11.3996 TIMING: 6453000 CPU: 16920.8, 0.00259925/step Wall: 16920.8, 0.00259925/step, 2.56099 hours remaining, 209.015625 MB of memory in use. ENERGY: 6453000 636.1316 1892.3499 1811.6082 107.3221 -213178.4636 18387.9169 0.0000 0.0000 34584.5497 -155758.5853 299.4011 -190343.1350 -155666.1497 298.9102 42.8268 77.2599 561749.1483 5.5146 5.5797 PRESSURE: 6454000 -45.95 -24.1674 104.943 -24.1671 -232.419 -114.235 104.944 -114.236 -169.431 GPRESSURE: 6454000 -19.778 -129.184 68.3721 62.907 -207.815 -163.698 128.039 -23.8475 -131.591 PRESSAVG: 6454000 -25.7367 -24.7112 2.52288 -24.7112 20.1735 -17.0783 2.52288 -17.0784 9.97083 GPRESSAVG: 6454000 -25.7924 -24.2855 2.62027 -24.9724 19.766 -17.9881 2.52462 -16.6656 10.3374 TIMING: 6454000 CPU: 16923.3, 0.00258685/step Wall: 16923.3, 0.00258685/step, 2.54805 hours remaining, 209.015625 MB of memory in use. ENERGY: 6454000 632.5484 1903.2208 1808.5887 96.3037 -212322.5999 17819.0036 0.0000 0.0000 34518.7108 -155544.2238 298.8311 -190062.9346 -155449.6230 299.7523 -149.2667 -119.7278 562627.8631 1.4692 1.4370 PRESSURE: 6455000 94.9799 15.3813 -10.2325 15.381 40.6227 158.813 -10.2317 158.812 109.349 GPRESSURE: 6455000 185.685 18.4059 -20.955 6.05178 72.7937 119.182 -52.2285 214.401 90.6082 PRESSAVG: 6455000 14.0143 -11.8674 24.2437 -11.8674 -16.8833 12.0558 24.2437 12.0558 1.56278 GPRESSAVG: 6455000 13.9834 -11.5956 23.9871 -12.1176 -16.8804 12.6223 24.2665 12.345 1.23354 TIMING: 6455000 CPU: 16925.9, 0.00258202/step Wall: 16925.9, 0.00258202/step, 2.54257 hours remaining, 209.015625 MB of memory in use. ENERGY: 6455000 668.1494 1841.0051 1818.6923 107.5559 -213406.4401 18390.6416 0.0000 0.0000 34504.6443 -156075.7516 298.7094 -190580.3958 -155982.0641 298.7336 81.6506 116.3622 561357.8151 -0.4354 -0.5545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6455000 WRITING COORDINATES TO RESTART FILE AT STEP 6455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6456000 127.815 -60.1943 168.016 -60.1944 -165.186 40.0385 168.016 40.0358 80.2085 GPRESSURE: 6456000 117.923 0.952937 143.373 -112.358 -81.3484 101.237 191.18 9.19434 114.156 PRESSAVG: 6456000 23.4113 -23.446 -18.8065 -23.446 11.604 0.348374 -18.8065 0.348434 -16.963 GPRESSAVG: 6456000 23.3622 -23.4693 -19.0235 -23.1532 11.4504 0.0395335 -18.8076 -0.0211118 -16.8237 TIMING: 6456000 CPU: 16928.5, 0.00261812/step Wall: 16928.5, 0.00261812/step, 2.57739 hours remaining, 209.015625 MB of memory in use. ENERGY: 6456000 615.0789 1864.6599 1818.1167 102.6878 -213278.2896 18287.9222 0.0000 0.0000 34427.1263 -156162.6977 298.0383 -190589.8240 -156072.4357 297.5875 14.2790 50.2435 561496.2598 6.0174 5.9963 LDB: ============= START OF LOAD BALANCING ============== 16932.6 LDB: ============== END OF LOAD BALANCING =============== 16932.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16932.6 LDB: ============= START OF LOAD BALANCING ============== 16932.8 LDB: Largest compute 5796 load 0.026111 is 21.8% of average load 0.119811 LDB: Average compute 0.001360 is 1.1% of average load 0.119811 LDB: TIME 16932.8 LOAD: AVG 0.119811 MAX 0.167711 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 16932.8 LOAD: AVG 0.119811 MAX 0.167711 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: TIME 16932.8 LOAD: AVG 0.119811 MAX 0.167711 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16932.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16932.8 PRESSURE: 6457000 -263.699 -70.9641 -82.221 -70.9635 -235.479 56.3601 -82.2213 56.3593 -5.64609 GPRESSURE: 6457000 -275.569 -148.349 -134.342 -77.155 -140.775 47.0284 -129.259 90.9235 8.89749 PRESSAVG: 6457000 -14.2163 -17.1448 7.26956 -17.1448 5.45032 -1.28156 7.26956 -1.2815 -6.79994 GPRESSAVG: 6457000 -14.1531 -17.2673 7.59615 -17.0827 5.4739 -0.626044 6.5403 -1.74322 -6.88928 TIMING: 6457000 CPU: 16931.1, 0.00258799/step Wall: 16931.1, 0.00258799/step, 2.54701 hours remaining, 209.101562 MB of memory in use. ENERGY: 6457000 659.8072 1923.6311 1793.5621 114.6032 -213113.8055 18100.9060 0.0000 0.0000 34146.3114 -156374.9845 295.6072 -190521.2959 -156286.6011 297.2891 -168.2748 -135.8155 560422.8954 -5.1887 -5.1895 PRESSURE: 6458000 12.2818 134.958 -82.412 134.958 32.5085 61.936 -82.4113 61.9354 43.1821 GPRESSURE: 6458000 10.9392 192.185 -171.477 156.32 97.4543 85.9287 -83.8439 86.2912 73.374 PRESSAVG: 6458000 -15.4854 -42.8828 1.85628 -42.8828 16.6381 40.3699 1.85626 40.3699 -2.91904 GPRESSAVG: 6458000 -15.5783 -42.8779 1.73109 -42.9784 16.896 40.4696 2.57038 40.2867 -3.3072 TIMING: 6458000 CPU: 16933.7, 0.00257637/step Wall: 16933.7, 0.00257637/step, 2.53486 hours remaining, 209.304688 MB of memory in use. ENERGY: 6458000 638.2087 1906.6975 1820.7518 115.1649 -212946.4949 18142.7369 0.0000 0.0000 34343.6796 -155979.2555 297.3159 -190322.9351 -155883.7343 297.7386 29.3241 60.5891 561755.2859 -0.5888 -0.6632 PRESSURE: 6459000 394.043 44.511 146.962 44.5108 82.3815 -43.5641 146.962 -43.5647 124.462 GPRESSURE: 6459000 477.279 55.6395 122.991 18.6649 149.183 -38.4389 201.063 -66.3462 83.0036 PRESSAVG: 6459000 23.7877 -1.70052 -20.4531 -1.70052 -19.6756 -6.20638 -20.4531 -6.20638 -14.6398 GPRESSAVG: 6459000 23.9859 -1.64872 -20.3203 -2.28768 -20.4098 -6.61014 -21.1687 -6.45053 -14.2359 TIMING: 6459000 CPU: 16936.3, 0.00257929/step Wall: 16936.3, 0.00257929/step, 2.53702 hours remaining, 209.304688 MB of memory in use. ENERGY: 6459000 655.3865 1866.1479 1829.4229 114.5525 -213240.1483 18437.1641 0.0000 0.0000 34516.3851 -155821.0893 298.8110 -190337.4744 -155731.0900 299.4896 200.2954 236.4884 560310.9107 -3.5092 -3.5533 PRESSURE: 6460000 -239.591 -57.1009 -121.884 -57.1022 188.429 -193.98 -121.885 -193.979 -77.861 GPRESSURE: 6460000 -203.46 -102.742 -86.9422 17.2037 240.245 -250.928 -171.297 -270.468 -77.8902 PRESSAVG: 6460000 -22.3854 -31.1198 1.31056 -31.1198 27.8468 17.7474 1.31053 17.7474 -4.52456 GPRESSAVG: 6460000 -22.6415 -31.5184 1.16896 -30.5693 28.3062 17.4254 1.66032 18.0953 -4.65946 TIMING: 6460000 CPU: 16938.9, 0.00258013/step Wall: 16938.9, 0.00258013/step, 2.53713 hours remaining, 209.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6460000 650.8352 1943.3427 1839.1187 113.8007 -212651.3824 17899.5555 0.0000 0.0000 34522.1287 -155682.6009 298.8607 -190204.7296 -155578.2688 299.1450 -43.0076 -13.7017 561562.2463 0.3123 0.3351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6460000 WRITING COORDINATES TO RESTART FILE AT STEP 6460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16942.9 LDB: ============== END OF LOAD BALANCING =============== 16942.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16942.9 LDB: ============= START OF LOAD BALANCING ============== 16943.2 LDB: Largest compute 5796 load 0.025626 is 21.4% of average load 0.119876 LDB: Average compute 0.001351 is 1.1% of average load 0.119876 LDB: TIME 16943.2 LOAD: AVG 0.119876 MAX 0.173105 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 16943.2 LOAD: AVG 0.119876 MAX 0.173105 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 16943.2 LOAD: AVG 0.119876 MAX 0.173105 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16943.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16943.2 PRESSURE: 6461000 -6.92503 54.7346 27.0625 54.7339 -31.0993 78.1547 27.0626 78.1543 -147.249 GPRESSURE: 6461000 -3.71382 39.4723 -41.4542 93.5981 22.3676 50.8312 66.5763 85.7332 -99.1593 PRESSAVG: 6461000 -23.4764 5.83125 -24.6625 5.83128 36.1148 17.835 -24.6625 17.835 -16.8119 GPRESSAVG: 6461000 -23.3785 6.54654 -24.7865 5.17464 36.075 17.8118 -24.7783 17.9731 -16.6894 TIMING: 6461000 CPU: 16941.5, 0.00261727/step Wall: 16941.5, 0.00261727/step, 2.57292 hours remaining, 210.382812 MB of memory in use. ENERGY: 6461000 687.7110 1890.8135 1861.7668 101.9858 -213132.1369 18195.8403 0.0000 0.0000 34602.8853 -155791.1342 299.5598 -190394.0195 -155694.2945 299.6516 -61.7579 -26.8352 562348.9559 -1.3912 -1.3310 PRESSURE: 6462000 81.5533 1.82924 35.4072 1.82993 -311.687 -48.5204 35.4079 -48.52 -310.047 GPRESSURE: 6462000 94.4422 16.6621 -32.4652 72.0755 -276.323 -108.609 159.01 -50.1564 -259.209 PRESSAVG: 6462000 11.5617 -7.09068 6.73854 -7.09067 21.5375 17.8046 6.73853 17.8046 -18.425 GPRESSAVG: 6462000 11.5674 -6.97339 6.83937 -6.95549 21.3316 18.078 6.97902 17.5178 -18.5113 TIMING: 6462000 CPU: 16944.1, 0.00258365/step Wall: 16944.1, 0.00258365/step, 2.53915 hours remaining, 210.585938 MB of memory in use. ENERGY: 6462000 638.0006 1881.0576 1821.9989 107.6746 -213012.3164 17893.8654 0.0000 0.0000 34640.0141 -156029.7052 299.8813 -190669.7193 -155931.8105 299.0102 -180.0601 -147.0299 561161.2645 4.8914 4.7959 PRESSURE: 6463000 -116.535 19.9821 26.3537 19.9826 -78.0948 87.6191 26.3539 87.6179 -264.903 GPRESSURE: 6463000 -46.7525 -31.153 15.0636 50.2382 -49.4112 109.31 83.2968 43.2497 -276.839 PRESSAVG: 6463000 2.32656 -1.69747 -1.871 -1.69746 15.7092 5.01567 -1.87103 5.01569 -36.4335 GPRESSAVG: 6463000 2.12909 -2.58865 -1.48471 -0.883559 15.7457 5.22511 -1.96077 5.04937 -36.216 TIMING: 6463000 CPU: 16946.6, 0.00257744/step Wall: 16946.6, 0.00257744/step, 2.53234 hours remaining, 210.585938 MB of memory in use. ENERGY: 6463000 631.8653 1917.8034 1824.6261 107.4881 -213411.0556 18243.6078 0.0000 0.0000 34779.8986 -155905.7662 301.0923 -190685.6649 -155817.8856 298.1717 -153.1776 -124.3344 563613.2381 -6.1326 -6.1137 PRESSURE: 6464000 -9.9291 213.674 50.9912 213.675 57.4299 -120.732 50.9926 -120.733 -148.93 GPRESSURE: 6464000 -64.2139 302.358 129.149 166.695 157.085 -71.7958 -25.7006 -227.513 -102.268 PRESSAVG: 6464000 16.7322 -4.50212 7.21743 -4.50211 -8.28374 12.5327 7.21743 12.5327 -17.1085 GPRESSAVG: 6464000 17.0235 -4.12132 7.07402 -5.04114 -8.22001 12.4396 7.16737 12.1573 -17.0303 TIMING: 6464000 CPU: 16949.2, 0.00257034/step Wall: 16949.2, 0.00257034/step, 2.52464 hours remaining, 210.585938 MB of memory in use. ENERGY: 6464000 672.4759 1953.6334 1823.7331 106.9566 -212787.8320 18110.7148 0.0000 0.0000 34429.8111 -155690.5071 298.0615 -190120.3182 -155596.8391 299.3649 -33.8098 -3.1324 563085.4635 -2.8867 -2.7422 LDB: ============= START OF LOAD BALANCING ============== 16953.2 LDB: ============== END OF LOAD BALANCING =============== 16953.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16953.2 LDB: ============= START OF LOAD BALANCING ============== 16953.5 LDB: Largest compute 5796 load 0.025452 is 21.2% of average load 0.119796 LDB: Average compute 0.001360 is 1.1% of average load 0.119796 LDB: TIME 16953.5 LOAD: AVG 0.119796 MAX 0.17017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16953.5 LOAD: AVG 0.119796 MAX 0.17017 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: TIME 16953.5 LOAD: AVG 0.119796 MAX 0.17017 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: ============== END OF LOAD BALANCING =============== 16953.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16953.5 PRESSURE: 6465000 35.923 130.156 -171.046 130.156 18.3986 -46.742 -171.046 -46.7425 318.063 GPRESSURE: 6465000 107.928 116.923 -173.604 133.839 -4.72063 -116.882 -151.182 -37.933 359.944 PRESSAVG: 6465000 29.0617 -15.082 -4.42156 -15.082 -41.5813 2.39133 -4.42154 2.39131 17.1609 GPRESSAVG: 6465000 29.0409 -14.8087 -4.51622 -15.1206 -41.4768 2.2722 -4.90858 2.70496 17.1879 TIMING: 6465000 CPU: 16951.8, 0.00258906/step Wall: 16951.8, 0.00258906/step, 2.54231 hours remaining, 209.101562 MB of memory in use. ENERGY: 6465000 628.0026 1856.3516 1833.0650 99.1054 -213285.7979 18375.8755 0.0000 0.0000 34636.8656 -155856.5322 299.8540 -190493.3978 -155760.6313 299.1954 124.1282 154.3839 562923.4845 1.5471 1.5840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6465000 WRITING COORDINATES TO RESTART FILE AT STEP 6465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6466000 161.543 3.04848 70.785 3.05025 -39.9026 67.4479 70.7841 67.4482 -150.851 GPRESSURE: 6466000 144.431 -138.999 -6.90912 39.6303 97.8666 41.6653 134.874 85.5281 -162.702 PRESSAVG: 6466000 4.34376 16.4841 -10.063 16.4841 -58.2478 26.3554 -10.063 26.3554 26.2989 GPRESSAVG: 6466000 4.1983 16.0752 -10.2521 16.6127 -57.7534 26.4381 -9.60146 25.92 25.9957 TIMING: 6466000 CPU: 16954.5, 0.00265583/step Wall: 16954.5, 0.00265583/step, 2.60714 hours remaining, 209.335938 MB of memory in use. ENERGY: 6466000 648.3370 1914.8382 1822.1473 121.2484 -213322.2504 18289.7021 0.0000 0.0000 34352.8495 -156173.1279 297.3953 -190525.9774 -156078.6384 298.1495 -9.7368 26.5317 562677.6224 -9.2017 -9.1865 PRESSURE: 6467000 178.355 57.5412 -148.66 57.5426 -13.4013 -119.971 -148.66 -119.972 -16.7395 GPRESSURE: 6467000 263.126 93.8054 -80.6969 -8.49895 -35.4986 -222.285 -181.857 -85.523 17.7692 PRESSAVG: 6467000 -18.8797 5.07514 25.0469 5.07516 25.3578 58.215 25.0469 58.215 -1.66038 GPRESSAVG: 6467000 -18.786 5.3402 25.0326 4.79727 25.0582 58.3928 25.2645 58.0886 -1.5696 TIMING: 6467000 CPU: 16957, 0.00257479/step Wall: 16957, 0.00257479/step, 2.52687 hours remaining, 209.335938 MB of memory in use. ENERGY: 6467000 612.2226 1843.2806 1836.9915 87.5720 -213393.3175 18442.0745 0.0000 0.0000 34609.0932 -155962.0832 299.6136 -190571.1764 -155871.4484 297.9718 49.4048 81.7990 561970.3017 1.6059 1.5675 PRESSURE: 6468000 37.9738 -182.856 106.367 -182.856 -322.855 110.639 106.367 110.64 -13.1369 GPRESSURE: 6468000 34.7705 -128.322 123.503 -202.088 -254.478 116.762 172.161 96.7297 22.603 PRESSAVG: 6468000 -0.531043 8.70407 -0.792615 8.70402 1.68442 18.806 -0.792589 18.806 6.6942 GPRESSAVG: 6468000 -0.196328 8.53729 -0.298209 9.09507 1.75836 18.5261 -1.06653 18.9034 6.34248 TIMING: 6468000 CPU: 16959.6, 0.00258165/step Wall: 16959.6, 0.00258165/step, 2.53289 hours remaining, 209.335938 MB of memory in use. ENERGY: 6468000 648.1814 1919.8835 1836.1418 111.4538 -213074.4303 18065.4967 0.0000 0.0000 34452.1864 -156041.0866 298.2552 -190493.2730 -155950.3090 299.0495 -99.3394 -65.7014 561867.7273 2.6159 2.6348 LDB: ============= START OF LOAD BALANCING ============== 16963.6 LDB: ============== END OF LOAD BALANCING =============== 16963.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16963.6 LDB: ============= START OF LOAD BALANCING ============== 16963.9 LDB: Largest compute 5796 load 0.026117 is 21.8% of average load 0.119796 LDB: Average compute 0.001354 is 1.1% of average load 0.119796 LDB: TIME 16963.9 LOAD: AVG 0.119796 MAX 0.16956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.137 MB LDB: TIME 16963.9 LOAD: AVG 0.119796 MAX 0.16956 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: TIME 16963.9 LOAD: AVG 0.119796 MAX 0.16956 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16963.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16963.9 PRESSURE: 6469000 223.652 140.482 -5.83244 140.483 -22.5987 -141.808 -5.83302 -141.808 105.789 GPRESSURE: 6469000 270.207 83.7809 -114.526 70.5757 -7.46309 -164.405 132.178 -81.1976 152.042 PRESSAVG: 6469000 33.7813 -1.41314 33.8855 -1.41312 -35.8485 5.29154 33.8855 5.29156 3.03299 GPRESSAVG: 6469000 33.5393 -1.66336 33.5386 -1.57716 -35.8051 4.91939 33.9048 5.76668 3.29852 TIMING: 6469000 CPU: 16962.2, 0.00259002/step Wall: 16962.2, 0.00259002/step, 2.54038 hours remaining, 210.382812 MB of memory in use. ENERGY: 6469000 684.4513 1860.3995 1832.4093 131.0440 -213292.8777 18572.5633 0.0000 0.0000 34454.3291 -155757.6810 298.2738 -190212.0102 -155665.6546 298.9721 102.2807 138.2619 561406.5253 0.3219 0.3442 PRESSURE: 6470000 -186.992 108.913 -15.1625 108.913 -237.411 57.2232 -15.1622 57.2225 82.2335 GPRESSURE: 6470000 -146.247 111.607 -49.2472 181.035 -225.268 63.8506 -11.6033 86.6927 118.877 PRESSAVG: 6470000 -13.4481 -9.65927 16.3204 -9.6593 -14.7859 -0.0136497 16.3204 -0.0136265 30.9437 GPRESSAVG: 6470000 -13.4649 -9.22003 16.0705 -9.93292 -14.6842 0.201457 16.5955 0.0215009 30.9796 TIMING: 6470000 CPU: 16964.8, 0.00256691/step Wall: 16964.8, 0.00256691/step, 2.517 hours remaining, 210.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6470000 630.5765 1894.7739 1809.0886 113.0958 -212274.3263 17906.1202 0.0000 0.0000 34573.8128 -155346.8584 299.3082 -189920.6713 -155253.3648 299.8545 -114.0565 -84.2127 564044.1349 0.9032 0.9435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6470000 WRITING COORDINATES TO RESTART FILE AT STEP 6470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6471000 96.5148 12.5482 3.20384 12.5475 76.5713 104.464 3.20404 104.464 -48.075 GPRESSURE: 6471000 118.459 25.1404 43.9226 -58.1408 77.7088 49.6627 32.4346 127.94 30.903 PRESSAVG: 6471000 -8.16625 -11.2784 -4.10907 -11.2784 -7.60569 -5.98515 -4.1091 -5.9852 22.5916 GPRESSAVG: 6471000 -8.26945 -11.4874 -3.83092 -11.1805 -7.38397 -5.87582 -4.20493 -6.45292 22.7158 TIMING: 6471000 CPU: 16967.4, 0.00262195/step Wall: 16967.4, 0.00262195/step, 2.57024 hours remaining, 210.382812 MB of memory in use. ENERGY: 6471000 613.7742 1879.6978 1842.2619 102.8334 -212650.0968 18078.2705 0.0000 0.0000 34543.7207 -155589.5383 299.0476 -190133.2590 -155491.3168 299.5095 41.6704 75.6903 561520.5291 2.2732 2.3541 PRESSURE: 6472000 -84.5382 208.188 -79.5927 208.188 -67.0668 -69.1436 -79.5941 -69.1442 -11.949 GPRESSURE: 6472000 -28.1656 130.662 -25.2823 274.911 -98.6635 -153.765 -39.6838 47.2262 59.0885 PRESSAVG: 6472000 23.7187 24.3026 -9.27042 24.3026 13.47 8.46226 -9.27044 8.46228 -18.2228 GPRESSAVG: 6472000 23.9062 24.3128 -9.66368 24.4581 13.6247 8.19981 -9.17198 8.83106 -18.4266 TIMING: 6472000 CPU: 16970, 0.00257638/step Wall: 16970, 0.00257638/step, 2.52485 hours remaining, 210.382812 MB of memory in use. ENERGY: 6472000 647.0828 1850.9704 1824.9412 106.5103 -212607.3551 17958.5764 0.0000 0.0000 34606.0360 -155613.2380 299.5871 -190219.2740 -155523.6646 299.5856 -54.5180 -22.5802 562460.1824 6.3219 6.3681 LDB: ============= START OF LOAD BALANCING ============== 16974 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16974 LDB: =============== DONE WITH MIGRATION ================ 16974 LDB: ============= START OF LOAD BALANCING ============== 16974.3 LDB: Largest compute 5796 load 0.025848 is 21.6% of average load 0.119786 LDB: Average compute 0.001360 is 1.1% of average load 0.119786 LDB: TIME 16974.3 LOAD: AVG 0.119786 MAX 0.171854 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.156 MB LDB: TIME 16974.3 LOAD: AVG 0.119786 MAX 0.171854 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.23 MB LDB: TIME 16974.3 LOAD: AVG 0.119786 MAX 0.171854 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.23 MB LDB: ============== END OF LOAD BALANCING =============== 16974.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16974.3 PRESSURE: 6473000 354.814 -34.4992 -57.4634 -34.4988 -203.907 -117.782 -57.4626 -117.782 125.016 GPRESSURE: 6473000 372.276 -45.8104 -2.1281 5.86816 -172.187 -24.2706 -40.6196 -153.06 181.323 PRESSAVG: 6473000 -8.94687 -25.23 -13.2445 -25.23 -9.89249 24.6116 -13.2445 24.6117 34.781 GPRESSAVG: 6473000 -8.95053 -25.2387 -13.4044 -25.3214 -9.67707 24.6922 -13.2756 24.7536 34.575 TIMING: 6473000 CPU: 16972.6, 0.00259244/step Wall: 16972.6, 0.00259244/step, 2.53987 hours remaining, 209.101562 MB of memory in use. ENERGY: 6473000 617.1486 1849.9955 1834.3139 114.7638 -213270.2512 18348.2802 0.0000 0.0000 34566.8996 -155938.8494 299.2483 -190505.7490 -155846.5183 299.1041 91.9742 127.1373 561316.6588 5.3139 5.3158 PRESSURE: 6474000 43.6541 138.744 -32.3305 138.745 -179.053 39.1647 -32.3313 39.1642 230.741 GPRESSURE: 6474000 48.0311 198.602 -7.36195 189.118 -131.401 106.875 -17.0936 -9.5046 282.513 PRESSAVG: 6474000 -17.7653 64.0733 3.53163 64.0733 6.71374 -18.0509 3.53164 -18.0509 13.7339 GPRESSAVG: 6474000 -17.5849 64.0654 3.59216 64.1835 6.44034 -17.7238 3.43135 -18.415 13.9225 TIMING: 6474000 CPU: 16975.1, 0.00257601/step Wall: 16975.1, 0.00257601/step, 2.52306 hours remaining, 209.304688 MB of memory in use. ENERGY: 6474000 640.6942 1879.7968 1823.7354 111.9236 -212926.1136 18170.7364 0.0000 0.0000 34275.0187 -156024.2086 296.7215 -190299.2273 -155929.3355 298.2211 31.7806 66.3811 562536.3065 0.8941 0.9260 PRESSURE: 6475000 -94.6356 150.93 -12.8476 150.931 177.888 -39.6974 -12.8479 -39.6981 12.3521 GPRESSURE: 6475000 -6.72225 162.71 -72.1476 110.12 187.769 8.24781 57.921 -55.6506 9.75528 PRESSAVG: 6475000 -2.76321 -33.1465 1.8225 -33.1465 -3.35895 -1.52629 1.82249 -1.5263 13.1086 GPRESSAVG: 6475000 -2.88306 -33.2589 1.52844 -32.9428 -3.43844 -1.95055 1.64619 -1.04817 13.1022 TIMING: 6475000 CPU: 16977.7, 0.00257952/step Wall: 16977.7, 0.00257952/step, 2.52578 hours remaining, 209.304688 MB of memory in use. ENERGY: 6475000 662.2171 1908.7817 1847.0067 105.4498 -213508.3816 18445.4504 0.0000 0.0000 34454.2044 -156085.2715 298.2727 -190539.4758 -155988.1009 298.3331 31.8680 63.6007 562967.0413 2.3288 2.2602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6475000 WRITING COORDINATES TO RESTART FILE AT STEP 6475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6476000 7.36762 -115.285 30.4857 -115.285 153.557 -29.5469 30.4845 -29.5494 -125.79 GPRESSURE: 6476000 36.0339 -149.947 37.3245 -172.287 246.588 -22.57 47.1217 -101.552 -155.865 PRESSAVG: 6476000 -6.75669 23.4998 18.7631 23.4998 -8.11963 -18.6509 18.7631 -18.651 2.71324 GPRESSAVG: 6476000 -6.89437 23.355 19.1072 23.4695 -8.19857 -18.5755 18.7832 -18.8398 2.6576 TIMING: 6476000 CPU: 16980.3, 0.00259534/step Wall: 16980.3, 0.00259534/step, 2.54055 hours remaining, 209.304688 MB of memory in use. ENERGY: 6476000 630.4613 1961.8796 1829.8513 110.9060 -213739.3149 18382.5883 0.0000 0.0000 34507.6922 -156315.9361 298.7357 -190823.6283 -156221.6438 297.9118 11.7114 42.2523 561568.7260 -4.0544 -4.1451 LDB: ============= START OF LOAD BALANCING ============== 16984.3 LDB: ============== END OF LOAD BALANCING =============== 16984.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16984.3 LDB: ============= START OF LOAD BALANCING ============== 16984.6 LDB: Largest compute 5796 load 0.025720 is 21.5% of average load 0.119800 LDB: Average compute 0.001355 is 1.1% of average load 0.119800 LDB: TIME 16984.6 LOAD: AVG 0.1198 MAX 0.169045 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 16984.6 LOAD: AVG 0.1198 MAX 0.169045 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 16984.6 LOAD: AVG 0.1198 MAX 0.169045 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16984.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16984.6 PRESSURE: 6477000 60.1862 2.33771 -137.96 2.33921 -115.665 51.5493 -137.959 51.5489 -28.6594 GPRESSURE: 6477000 100.164 88.3286 -89.4859 77.6101 -63.0951 81.9182 -128.318 32.3643 -20.9492 PRESSAVG: 6477000 -19.5983 2.80053 -9.76732 2.80052 7.07852 -39.6109 -9.76731 -39.6109 8.43799 GPRESSAVG: 6477000 -19.4242 2.95675 -9.62117 2.57263 7.03119 -39.4371 -9.73304 -39.5146 8.48776 TIMING: 6477000 CPU: 16982.9, 0.00259009/step Wall: 16982.9, 0.00259009/step, 2.53469 hours remaining, 209.101562 MB of memory in use. ENERGY: 6477000 614.8887 1875.8407 1818.3939 105.9347 -213281.0001 18311.9590 0.0000 0.0000 34445.9805 -156108.0027 298.2015 -190553.9831 -156013.4905 298.0697 -28.0463 5.3732 563278.4858 -1.3606 -1.3018 PRESSURE: 6478000 -9.53635 -42.4858 68.1274 -42.4858 -291.082 -25.3 68.1274 -25.3 -245.017 GPRESSURE: 6478000 24.0947 -83.2605 23.797 -69.4629 -247.649 15.2164 55.7185 -10.3424 -223.054 PRESSAVG: 6478000 -10.1716 13.0698 -32.6132 13.0697 -8.39551 -3.29708 -32.6132 -3.29713 22.972 GPRESSAVG: 6478000 -10.233 13.4405 -32.829 13.5811 -8.16427 -3.47447 -32.838 -3.5275 23.0177 TIMING: 6478000 CPU: 16985.5, 0.00257575/step Wall: 16985.5, 0.00257575/step, 2.51994 hours remaining, 209.101562 MB of memory in use. ENERGY: 6478000 651.7268 1901.4402 1810.3678 109.0602 -213069.3938 18082.3938 0.0000 0.0000 34674.1318 -155840.2733 300.1766 -190514.4051 -155749.7225 298.4018 -181.8784 -148.8695 562244.7751 1.4683 1.5402 PRESSURE: 6479000 1.09999 -7.53445 27.617 -7.53391 88.6744 42.3713 27.6153 42.3712 -4.01298 GPRESSURE: 6479000 54.4547 33.5137 14.7416 -45.4873 112.713 47.5124 -17.2314 98.9043 21.0453 PRESSAVG: 6479000 40.8355 11.494 -3.10655 11.494 1.71643 -11.6846 -3.10657 -11.6846 -47.6408 GPRESSAVG: 6479000 40.8551 10.9888 -3.11204 11.2771 2.07913 -11.7326 -2.97033 -11.5534 -47.7165 TIMING: 6479000 CPU: 16988.1, 0.00257348/step Wall: 16988.1, 0.00257348/step, 2.517 hours remaining, 209.101562 MB of memory in use. ENERGY: 6479000 634.0825 1925.3265 1819.6267 121.0706 -213270.1003 18269.0331 0.0000 0.0000 34813.5298 -155687.4310 301.3834 -190500.9608 -155592.6057 298.9757 28.5871 62.7375 561392.9437 -1.6963 -1.5941 PRESSURE: 6480000 -173.101 49.1768 220.478 49.1763 -250.778 97.3743 220.478 97.3752 -143.04 GPRESSURE: 6480000 -145.407 56.1799 259.193 44.3722 -225.489 15.1253 171.749 180.99 -93.5258 PRESSAVG: 6480000 24.4841 -36.8066 0.77279 -36.8067 -13.9913 -1.30509 0.772814 -1.30506 -12.457 GPRESSAVG: 6480000 24.2869 -36.6841 1.40851 -36.6733 -14.0622 -1.46591 1.10508 -1.3605 -12.1333 TIMING: 6480000 CPU: 16990.6, 0.00257504/step Wall: 16990.6, 0.00257504/step, 2.51782 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6480000 666.1699 1912.0243 1815.4491 107.2644 -212890.2866 17944.5504 0.0000 0.0000 34674.9214 -155769.9070 300.1835 -190444.8284 -155679.5894 299.4275 -188.9726 -154.8072 562307.9064 -0.6547 -0.6362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6480000 WRITING COORDINATES TO RESTART FILE AT STEP 6480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16994.7 LDB: ============== END OF LOAD BALANCING =============== 16994.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16994.7 LDB: ============= START OF LOAD BALANCING ============== 16995 LDB: Largest compute 5796 load 0.024857 is 20.7% of average load 0.119814 LDB: Average compute 0.001358 is 1.1% of average load 0.119814 LDB: TIME 16995 LOAD: AVG 0.119814 MAX 0.169277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 16995 LOAD: AVG 0.119814 MAX 0.169277 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: TIME 16995 LOAD: AVG 0.119814 MAX 0.169277 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16995 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16995 PRESSURE: 6481000 -232.681 -15.6272 -133.083 -15.6273 -60.2762 81.1329 -133.083 81.1336 -250.315 GPRESSURE: 6481000 -161.531 -94.2017 -67.7422 -54.1863 -28.2723 29.7813 -208.065 97.4105 -258.893 PRESSAVG: 6481000 -36.5859 -9.53768 -20.3021 -9.53766 20.5344 2.27131 -20.3022 2.27139 7.06509 GPRESSAVG: 6481000 -36.602 -9.52607 -20.5087 -9.66204 20.6607 2.42699 -20.7795 2.06713 6.88088 TIMING: 6481000 CPU: 16993.3, 0.00266214/step Wall: 16993.3, 0.00266214/step, 2.60224 hours remaining, 209.871094 MB of memory in use. ENERGY: 6481000 647.5980 1949.3841 1831.9676 109.9709 -213097.2952 18104.2966 0.0000 0.0000 34363.7548 -156090.3232 297.4897 -190454.0780 -155994.5770 298.8108 -181.0908 -149.5656 562877.3920 -2.9955 -3.0201 PRESSURE: 6482000 188.217 2.95164 45.9276 2.95077 -86.6537 200.977 45.927 200.977 38.5629 GPRESSURE: 6482000 244.532 131.332 53.247 -18.1228 -118.942 200.699 -19.5195 111.812 97.7673 PRESSAVG: 6482000 15.2374 -8.23463 -1.9175 -8.23462 2.64897 22.9121 -1.91749 22.9121 -14.4901 GPRESSAVG: 6482000 15.3747 -7.8688 -2.10579 -8.32383 2.73062 22.6167 -1.74333 23.1828 -14.4373 TIMING: 6482000 CPU: 16995.9, 0.00257173/step Wall: 16995.9, 0.00257173/step, 2.51316 hours remaining, 209.941406 MB of memory in use. ENERGY: 6482000 658.2912 1910.1519 1805.9237 106.8569 -213100.7047 18224.2160 0.0000 0.0000 34455.4258 -155939.8392 298.2833 -190395.2650 -155843.5040 298.4177 46.7089 74.4525 561935.2073 1.1321 1.2227 PRESSURE: 6483000 56.3988 -33.4273 -31.5227 -33.4264 -6.47995 87.4564 -31.5222 87.456 -55.5292 GPRESSURE: 6483000 107.331 39.151 2.44602 -69.6636 -14.7349 150.113 -83.1304 55.7894 3.14613 PRESSAVG: 6483000 -0.81285 12.0663 10.2547 12.0663 8.92202 -4.07066 10.2547 -4.07068 1.41202 GPRESSAVG: 6483000 -0.974507 11.6659 10.2851 11.7286 9.16396 -3.83897 10.4041 -3.92776 1.37905 TIMING: 6483000 CPU: 16998.4, 0.00257553/step Wall: 16998.4, 0.00257553/step, 2.51615 hours remaining, 209.941406 MB of memory in use. ENERGY: 6483000 662.1116 1856.9652 1819.2720 115.8845 -213142.5432 18295.0182 0.0000 0.0000 34590.2560 -155803.0357 299.4505 -190393.2917 -155708.1756 299.0508 -1.8701 31.9141 561619.7778 3.1737 3.1895 PRESSURE: 6484000 -59.5666 29.2015 258.985 29.201 -49.8546 54.595 258.985 54.5944 -59.3096 GPRESSURE: 6484000 -59.5302 47.2797 231.907 35.7857 47.1501 157.591 183.763 6.04065 -59.2306 PRESSAVG: 6484000 -20.5354 -1.5013 10.3149 -1.50133 13.8877 41.8617 10.315 41.8617 7.15219 GPRESSAVG: 6484000 -20.6037 -1.50494 10.2702 -1.17871 13.8802 42.0352 10.0197 41.7449 7.31296 TIMING: 6484000 CPU: 17001, 0.00257449/step Wall: 17001, 0.00257449/step, 2.51442 hours remaining, 209.941406 MB of memory in use. ENERGY: 6484000 631.6206 1911.0643 1827.2907 110.5542 -212947.5082 18227.8203 0.0000 0.0000 34293.7049 -155945.4531 296.8832 -190239.1580 -155854.8241 298.3600 -56.2436 -23.8702 564151.6852 0.1682 0.1965 LDB: ============= START OF LOAD BALANCING ============== 17005 LDB: ============== END OF LOAD BALANCING =============== 17005 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17005 LDB: ============= START OF LOAD BALANCING ============== 17005.3 LDB: Largest compute 5796 load 0.025373 is 21.2% of average load 0.119832 LDB: Average compute 0.001359 is 1.1% of average load 0.119832 LDB: TIME 17005.3 LOAD: AVG 0.119832 MAX 0.170405 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 17005.3 LOAD: AVG 0.119832 MAX 0.170405 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 17005.3 LOAD: AVG 0.119832 MAX 0.170405 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17005.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17005.3 PRESSURE: 6485000 17.3131 -67.4725 -61.6507 -67.472 -23.3117 14.0609 -61.6506 14.0612 43.9417 GPRESSURE: 6485000 76.1252 -164.134 -19.3489 -100.795 -26.983 14.0467 -43.1036 26.5416 84.5644 PRESSAVG: 6485000 -0.196061 -29.0223 26.9069 -29.0224 -27.6131 14.7057 26.9069 14.7058 8.62839 GPRESSAVG: 6485000 0.299442 -29.1247 27.0502 -28.9107 -27.8019 14.2033 27.1522 15.1761 8.56873 TIMING: 6485000 CPU: 17003.6, 0.00259342/step Wall: 17003.6, 0.00259342/step, 2.53218 hours remaining, 207.875000 MB of memory in use. ENERGY: 6485000 651.0215 1875.9941 1827.9946 113.6950 -212607.9066 18096.5284 0.0000 0.0000 34355.9834 -155686.6896 297.4224 -190042.6730 -155582.5009 298.7525 12.6477 44.5688 561037.8258 -6.3936 -6.3112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6485000 WRITING COORDINATES TO RESTART FILE AT STEP 6485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6486000 161.382 27.9131 -129.059 27.913 297.236 -29.1747 -129.059 -29.1746 296.207 GPRESSURE: 6486000 198.855 80.6544 -115.614 85.6824 315.69 -7.8659 -112.33 -153.206 344.537 PRESSAVG: 6486000 -8.09601 -10.312 -11.7022 -10.312 12.2377 -6.70546 -11.7022 -6.70545 -2.46126 GPRESSAVG: 6486000 -8.21119 -10.124 -12.1181 -10.1303 12.5153 -6.07386 -11.3125 -7.25704 -2.46697 TIMING: 6486000 CPU: 17006.2, 0.00262203/step Wall: 17006.2, 0.00262203/step, 2.55939 hours remaining, 207.875000 MB of memory in use. ENERGY: 6486000 655.4510 1907.0900 1836.0335 104.6445 -213265.0196 18583.8514 0.0000 0.0000 34623.5627 -155554.3866 299.7388 -190177.9493 -155455.9902 299.2879 251.6083 286.3608 561942.8322 0.5602 0.6124 PRESSURE: 6487000 72.845 154.608 -147.45 154.607 43.7359 42.3129 -147.449 42.3144 157.675 GPRESSURE: 6487000 122.994 137.32 -151.573 163.72 59.0937 80.8453 -108.578 61.3286 180.354 PRESSAVG: 6487000 26.1778 11.6064 -7.97308 11.6064 -2.99904 -12.1335 -7.97308 -12.1336 -31.9586 GPRESSAVG: 6487000 26.1299 11.7243 -7.63463 11.3089 -3.07345 -12.3272 -8.77343 -11.9427 -31.7431 TIMING: 6487000 CPU: 17008.8, 0.00258036/step Wall: 17008.8, 0.00258036/step, 2.518 hours remaining, 207.910156 MB of memory in use. ENERGY: 6487000 630.2461 1863.1447 1811.0808 109.0858 -212531.4095 18168.5520 0.0000 0.0000 34547.3137 -155401.9864 299.0787 -189949.3001 -155302.8812 300.3527 91.4187 120.8139 562579.3079 -2.9266 -2.8955 PRESSURE: 6488000 51.9723 -21.5798 -146.587 -21.5796 -109.867 -34.6949 -146.587 -34.696 21.9238 GPRESSURE: 6488000 78.996 -34.9448 -138.885 -25.4359 -36.5292 -29.8792 -220.669 -70.4859 31.9591 PRESSAVG: 6488000 22.7991 5.30752 -37.9164 5.30754 -16.8995 9.45266 -37.9164 9.45262 -9.6598 GPRESSAVG: 6488000 22.9918 5.15079 -37.982 5.51376 -17.0467 9.37493 -37.19 9.48887 -9.61261 TIMING: 6488000 CPU: 17011.4, 0.00257161/step Wall: 17011.4, 0.00257161/step, 2.50875 hours remaining, 207.910156 MB of memory in use. ENERGY: 6488000 635.7784 1849.5159 1836.3005 111.6887 -212821.9560 18227.6311 0.0000 0.0000 34769.1690 -155391.8724 300.9994 -190161.0414 -155289.9341 300.2441 -11.9902 24.8086 561402.3127 -1.2534 -1.2225 LDB: ============= START OF LOAD BALANCING ============== 17015.4 LDB: ============== END OF LOAD BALANCING =============== 17015.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17015.4 LDB: ============= START OF LOAD BALANCING ============== 17015.7 LDB: Largest compute 5796 load 0.026069 is 21.8% of average load 0.119782 LDB: Average compute 0.001355 is 1.1% of average load 0.119782 LDB: TIME 17015.7 LOAD: AVG 0.119782 MAX 0.168149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 17015.7 LOAD: AVG 0.119782 MAX 0.168149 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 17015.7 LOAD: AVG 0.119782 MAX 0.168149 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17015.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17015.7 PRESSURE: 6489000 44.7702 110.204 20.21 110.204 -34.0939 -69.6556 20.2099 -69.6542 7.52569 GPRESSURE: 6489000 76.6512 83.6785 62.6529 122.261 5.2804 -136.29 25.8125 -43.0632 35.1257 PRESSAVG: 6489000 4.10279 -11.6408 -29.6352 -11.6408 25.5406 10.2101 -29.6352 10.2102 -26.7579 GPRESSAVG: 6489000 3.96222 -11.3613 -29.4498 -11.8024 25.7656 10.242 -30.3787 10.2335 -26.838 TIMING: 6489000 CPU: 17014, 0.00258418/step Wall: 17014, 0.00258418/step, 2.5203 hours remaining, 209.871094 MB of memory in use. ENERGY: 6489000 665.3848 1894.6106 1819.7864 114.1947 -212350.2368 17802.4342 0.0000 0.0000 34827.5557 -155226.2705 301.5048 -190053.8262 -155136.3051 300.5377 6.0673 39.0191 560217.9112 0.9618 0.9633 PRESSURE: 6490000 -128.739 -87.0355 27.5242 -87.037 183.447 -99.4153 27.523 -99.4158 38.664 GPRESSURE: 6490000 -44.4772 -92.9353 18.6567 -26.8054 147.86 -126.614 -4.1608 -49.3361 79.0721 PRESSAVG: 6490000 0.830105 5.56022 26.0343 5.56024 25.4292 7.54163 26.0343 7.54165 -22.0273 GPRESSAVG: 6490000 0.555752 4.89726 26.1481 6.10068 25.6501 7.24537 26.0224 7.00831 -21.8193 TIMING: 6490000 CPU: 17016.5, 0.0025697/step Wall: 17016.5, 0.0025697/step, 2.50545 hours remaining, 210.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6490000 689.8428 1864.2060 1839.5802 100.1814 -213049.8823 18331.1827 0.0000 0.0000 34607.1461 -155617.7431 299.5967 -190224.8892 -155523.1788 300.2380 31.1237 60.8184 562263.7446 1.4107 1.4622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6490000 WRITING COORDINATES TO RESTART FILE AT STEP 6490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6491000 -117.73 -148.729 -18.1925 -148.73 -294.6 166.651 -18.1926 166.651 -102.912 GPRESSURE: 6491000 -69.8834 -177.295 -85.4426 -141.579 -294.854 196.989 -88.6064 112.423 -62.8284 PRESSAVG: 6491000 19.4448 -25.1194 -10.8288 -25.1194 -9.59335 -3.95085 -10.8288 -3.95086 -5.285 GPRESSAVG: 6491000 19.4788 -24.4723 -10.8771 -25.1659 -9.64123 -4.14759 -10.9335 -3.70336 -5.22134 TIMING: 6491000 CPU: 17019.1, 0.00258796/step Wall: 17019.1, 0.00258796/step, 2.52255 hours remaining, 210.074219 MB of memory in use. ENERGY: 6491000 631.9546 1900.9155 1803.9770 114.6515 -213064.4672 18029.8231 0.0000 0.0000 34495.6562 -156087.4894 298.6315 -190583.1456 -155987.8892 298.9760 -171.7474 -142.5221 562083.0583 1.5221 1.5387 PRESSURE: 6492000 -130.133 82.5439 171.118 82.5435 -299.515 101.31 171.118 101.309 -68.5435 GPRESSURE: 6492000 -121.35 48.9231 122.272 54.3018 -258.974 73.011 174.553 108.136 -16.1465 PRESSAVG: 6492000 -21.8063 -8.88902 2.77247 -8.88907 28.9603 -10.2736 2.77251 -10.2736 9.22513 GPRESSAVG: 6492000 -21.6725 -9.38413 2.95868 -9.13607 28.7821 -10.0554 3.23213 -10.1831 9.32173 TIMING: 6492000 CPU: 17021.7, 0.00257358/step Wall: 17021.7, 0.00257358/step, 2.50781 hours remaining, 210.074219 MB of memory in use. ENERGY: 6492000 658.7166 1915.1880 1820.9780 105.8988 -213120.3445 18170.0914 0.0000 0.0000 34438.3693 -156011.1024 298.1356 -190449.4717 -155907.4283 298.6432 -166.0639 -132.1571 561868.5022 5.4597 5.4771 LDB: ============= START OF LOAD BALANCING ============== 17025.7 LDB: ============== END OF LOAD BALANCING =============== 17025.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17025.7 LDB: ============= START OF LOAD BALANCING ============== 17026 LDB: Largest compute 5796 load 0.024200 is 20.2% of average load 0.119778 LDB: Average compute 0.001357 is 1.1% of average load 0.119778 LDB: TIME 17026 LOAD: AVG 0.119778 MAX 0.168599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17026 LOAD: AVG 0.119778 MAX 0.168599 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 17026 LOAD: AVG 0.119778 MAX 0.168599 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 17026 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17026 PRESSURE: 6493000 -149.187 -43.1652 68.4573 -43.1646 -75.3803 78.9382 68.4574 78.9376 -193.393 GPRESSURE: 6493000 -112.888 -33.1496 64.6654 -21.9771 -1.18575 67.8295 62.9434 21.1749 -209.19 PRESSAVG: 6493000 2.45298 19.6977 -19.9189 19.6977 7.30241 11.0643 -19.9188 11.0643 1.1919 GPRESSAVG: 6493000 2.43085 19.8533 -19.8666 19.8047 7.38921 11.3842 -19.8707 10.7326 1.22765 TIMING: 6493000 CPU: 17024.3, 0.00258478/step Wall: 17024.3, 0.00258478/step, 2.51801 hours remaining, 209.359375 MB of memory in use. ENERGY: 6493000 660.3061 1905.6807 1827.1828 92.4568 -212756.2409 17964.7810 0.0000 0.0000 34708.9162 -155596.9173 300.4778 -190305.8335 -155507.3643 299.1166 -139.3203 -107.7545 563153.5063 3.6491 3.6826 PRESSURE: 6494000 -127.544 -85.2362 28.8278 -85.2366 -167.017 -14.8978 28.8279 -14.8977 130.222 GPRESSURE: 6494000 -120.466 -56.8998 -7.10881 -61.886 -79.1827 -43.672 4.05072 -3.50025 133.743 PRESSAVG: 6494000 36.3035 -7.58695 0.939391 -7.58695 -15.6056 18.6561 0.939402 18.6561 6.69971 GPRESSAVG: 6494000 36.4417 -8.15471 0.688568 -7.11056 -15.394 18.4506 1.08419 18.8366 6.50945 TIMING: 6494000 CPU: 17026.8, 0.00257073/step Wall: 17026.8, 0.00257073/step, 2.50361 hours remaining, 209.359375 MB of memory in use. ENERGY: 6494000 658.7558 1915.2847 1807.7514 113.2362 -213094.5903 18264.4080 0.0000 0.0000 34601.7326 -155733.4216 299.5499 -190335.1542 -155632.1879 299.2874 -54.7796 -21.9688 563622.1632 9.1325 9.1857 PRESSURE: 6495000 -25.0492 76.209 -9.77177 76.2076 33.5988 131.766 -9.77209 131.766 10.0789 GPRESSURE: 6495000 12.8561 54.1211 -31.9833 57.6854 77.415 59.7087 -32.8532 118.371 21.5845 PRESSAVG: 6495000 45.1417 11.1799 6.29938 11.1799 -32.1458 6.49549 6.29938 6.49551 19.6038 GPRESSAVG: 6495000 45.3174 11.4755 6.42436 10.8456 -32.217 6.33659 5.65359 6.72401 19.2984 TIMING: 6495000 CPU: 17029.4, 0.00257234/step Wall: 17029.4, 0.00257234/step, 2.50446 hours remaining, 209.359375 MB of memory in use. ENERGY: 6495000 640.7094 1930.3431 1839.8850 108.4353 -212671.2386 18041.2383 0.0000 0.0000 34504.3760 -155606.2514 298.7070 -190110.6274 -155509.9856 299.2087 6.2095 37.2852 560092.8755 10.8666 10.7996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6495000 WRITING COORDINATES TO RESTART FILE AT STEP 6495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6496000 -161.384 -39.1451 105.781 -39.1449 -429.647 -86.8931 105.781 -86.8934 -182.118 GPRESSURE: 6496000 -197.662 18.0149 71.92 -22.2526 -353.969 -60.4186 81.2755 -55.7054 -119.739 PRESSAVG: 6496000 -0.67694 3.30216 28.9323 3.30215 -1.21884 17.2297 28.9323 17.2297 34.1435 GPRESSAVG: 6496000 -1.10604 3.5981 29.2043 3.22018 -0.944673 17.084 28.8578 17.5547 34.5675 TIMING: 6496000 CPU: 17032, 0.00261569/step Wall: 17032, 0.00261569/step, 2.54594 hours remaining, 209.359375 MB of memory in use. ENERGY: 6496000 629.5852 1891.7232 1794.0485 98.5738 -212661.1090 17706.3038 0.0000 0.0000 34609.4103 -155931.4642 299.6163 -190540.8745 -155833.0477 299.0984 -257.7163 -223.7900 561054.8785 10.7492 10.8389 LDB: ============= START OF LOAD BALANCING ============== 17036.1 LDB: ============== END OF LOAD BALANCING =============== 17036.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17036.1 LDB: ============= START OF LOAD BALANCING ============== 17036.3 LDB: Largest compute 5796 load 0.025504 is 21.3% of average load 0.119838 LDB: Average compute 0.001354 is 1.1% of average load 0.119838 LDB: TIME 17036.3 LOAD: AVG 0.119838 MAX 0.168252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.41 MB LDB: TIME 17036.3 LOAD: AVG 0.119838 MAX 0.168252 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: TIME 17036.3 LOAD: AVG 0.119838 MAX 0.168252 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: ============== END OF LOAD BALANCING =============== 17036.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17036.3 PRESSURE: 6497000 -13.0399 -45.3657 93.2378 -45.3659 -258.698 -86.5896 93.2383 -86.5905 -86.5086 GPRESSURE: 6497000 56.2128 12.8914 77.4225 -66.3466 -198.123 -61.692 37.5793 -88.6245 -111.088 PRESSAVG: 6497000 30.9156 36.342 19.0136 36.342 -26.155 17.9808 19.0136 17.9808 -3.11447 GPRESSAVG: 6497000 31.4429 36.2393 19.1063 36.2831 -26.2051 18.4055 19.3524 17.6086 -3.42298 TIMING: 6497000 CPU: 17034.6, 0.0025878/step Wall: 17034.6, 0.0025878/step, 2.51807 hours remaining, 209.226562 MB of memory in use. ENERGY: 6497000 630.4214 1896.8237 1812.7585 105.8019 -212651.6266 18000.4066 0.0000 0.0000 34374.4292 -155830.9854 297.5821 -190205.4145 -155739.9350 298.7596 -119.4155 -84.3329 562350.4061 0.5487 0.6049 PRESSURE: 6498000 28.1603 98.0623 152.556 98.0617 -235.033 68.2531 152.554 68.2523 113.433 GPRESSURE: 6498000 91.701 113.607 201.353 161.593 -243.16 98.2913 157.847 143.068 155.617 PRESSAVG: 6498000 24.541 6.76523 13.3928 6.76521 -6.65827 19.9074 13.3928 19.9074 -5.63456 GPRESSAVG: 6498000 24.5549 6.36176 13.5304 6.87935 -6.40544 19.5509 13.201 20.1022 -5.44002 TIMING: 6498000 CPU: 17037.2, 0.00257112/step Wall: 17037.2, 0.00257112/step, 2.50113 hours remaining, 209.226562 MB of memory in use. ENERGY: 6498000 642.0413 1922.3235 1842.5146 111.7823 -213143.8498 18172.1938 0.0000 0.0000 34450.0949 -156002.8994 298.2371 -190452.9943 -155902.9979 299.0059 -31.1465 1.3861 560505.7444 4.0827 4.2365 PRESSURE: 6499000 -142.591 -41.9691 -80.3933 -41.9687 -117.454 64.7538 -80.3919 64.7528 34.4478 GPRESSURE: 6499000 -118.809 -54.8827 -60.6858 -19.6225 -95.1451 117.084 -42.7886 100.161 75.6126 PRESSAVG: 6499000 28.5621 31.5535 4.68318 31.5535 -15.3757 30.6221 4.68318 30.6221 -14.3256 GPRESSAVG: 6499000 28.703 31.4973 4.7013 31.4434 -15.4543 30.2669 4.81508 30.4702 -14.311 TIMING: 6499000 CPU: 17039.8, 0.00256968/step Wall: 17039.8, 0.00256968/step, 2.49902 hours remaining, 209.226562 MB of memory in use. ENERGY: 6499000 628.3968 1924.7106 1814.6319 105.0821 -212957.3742 18149.4632 0.0000 0.0000 34468.5238 -155866.5659 298.3967 -190335.0897 -155772.3877 298.5925 -75.1991 -46.1139 562272.8823 -0.3797 -0.3541 PRESSURE: 6500000 -143.405 57.7511 52.5184 57.7509 -128.612 171.467 52.5186 171.466 10.5617 GPRESSURE: 6500000 -82.2062 9.533 -65.6243 -0.126486 -125.177 257.627 65.4205 92.3995 48.405 PRESSAVG: 6500000 5.60656 12.7036 -0.744474 12.7036 -11.3008 26.6903 -0.744434 26.6903 3.64433 GPRESSAVG: 6500000 5.49043 12.55 -1.2112 12.6656 -11.0292 26.6494 -0.93362 27.2272 3.53803 TIMING: 6500000 CPU: 17042.3, 0.00256567/step Wall: 17042.3, 0.00256567/step, 2.4944 hours remaining, 209.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6500000 647.2354 1923.3270 1809.9331 110.3507 -212934.1238 18162.5241 0.0000 0.0000 34569.2142 -155711.5392 299.2683 -190280.7534 -155618.2510 299.1579 -87.1519 -52.9929 562758.8480 -0.6833 -0.6669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6500000 WRITING COORDINATES TO RESTART FILE AT STEP 6500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17046.5 LDB: ============== END OF LOAD BALANCING =============== 17046.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17046.5 LDB: ============= START OF LOAD BALANCING ============== 17046.8 LDB: Largest compute 5796 load 0.024778 is 20.7% of average load 0.119780 LDB: Average compute 0.001356 is 1.1% of average load 0.119780 LDB: TIME 17046.8 LOAD: AVG 0.11978 MAX 0.169534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 17046.8 LOAD: AVG 0.11978 MAX 0.169534 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 17046.8 LOAD: AVG 0.11978 MAX 0.169534 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 17046.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17046.8 PRESSURE: 6501000 -11.4561 83.3405 -9.65377 83.3399 110.512 43.8396 -9.65271 43.8414 -2.80848 GPRESSURE: 6501000 41.3759 107.203 -35.1071 26.1793 170.783 27.6467 -53.9327 148.175 -31.0887 PRESSAVG: 6501000 3.05907 22.0843 -7.34344 22.0842 -24.6493 17.0944 -7.34342 17.0944 5.78386 GPRESSAVG: 6501000 3.17829 21.9826 -6.68634 22.0322 -24.7901 17.5464 -7.09269 16.844 5.66099 TIMING: 6501000 CPU: 17045.1, 0.0027259/step Wall: 17045.1, 0.0027259/step, 2.64942 hours remaining, 208.386719 MB of memory in use. ENERGY: 6501000 633.3660 1900.2734 1835.1065 106.6907 -213097.3018 18330.5507 0.0000 0.0000 34418.6589 -155872.6555 297.9650 -190291.3145 -155776.8404 298.9569 32.0826 60.3567 563290.5706 -5.2688 -5.3170 PRESSURE: 6502000 12.1676 -2.68089 -51.2901 -2.68154 -396.217 144.69 -51.2908 144.691 -140.452 GPRESSURE: 6502000 8.40268 -13.8278 -87.5456 41.5495 -351.009 184.41 11.0425 104.052 -73.3597 PRESSAVG: 6502000 -0.83868 -23.4264 -15.5145 -23.4265 14.8412 15.0724 -15.5145 15.0723 -3.00217 GPRESSAVG: 6502000 -0.95645 -23.3232 -15.4444 -23.0516 14.8505 14.7617 -15.9897 15.2371 -2.81812 TIMING: 6502000 CPU: 17047.6, 0.0025664/step Wall: 17047.6, 0.0025664/step, 2.49369 hours remaining, 208.386719 MB of memory in use. ENERGY: 6502000 637.8556 1896.9892 1802.2842 109.2958 -212650.3941 17860.4445 0.0000 0.0000 34574.2065 -155769.3183 299.3116 -190343.5248 -155673.2664 298.7482 -174.8339 -138.6553 562163.8273 3.6668 3.6920 PRESSURE: 6503000 -66.121 90.8391 -95.9195 90.8391 -116.438 63.9104 -95.9201 63.9122 -279.241 GPRESSURE: 6503000 -23.0183 -14.0474 -139.222 87.5793 -91.173 82.1724 -29.8043 146.821 -233.01 PRESSAVG: 6503000 36.0629 -4.27178 -15.19 -4.27176 -16.1939 -1.39432 -15.1901 -1.39432 -9.74939 GPRESSAVG: 6503000 36.3418 -3.88231 -15.3962 -4.92476 -16.2715 -1.32578 -14.5487 -1.4913 -9.98538 TIMING: 6503000 CPU: 17050.2, 0.00257093/step Wall: 17050.2, 0.00257093/step, 2.49738 hours remaining, 208.386719 MB of memory in use. ENERGY: 6503000 675.0218 1848.2079 1808.7323 109.5485 -212503.8205 17838.2690 0.0000 0.0000 34520.3411 -155703.6999 298.8452 -190224.0410 -155607.1359 298.8199 -153.9333 -115.7336 562065.2933 3.3732 3.3616 PRESSURE: 6504000 129.571 17.3646 51.2703 17.3647 82.0262 -22.7433 51.2706 -22.7434 148.656 GPRESSURE: 6504000 164.398 15.0187 -41.2884 39.8633 108.588 31.4975 114.835 -27.0647 184.784 PRESSAVG: 6504000 7.69265 16.5378 -1.96552 16.5378 20.4753 17.5997 -1.96552 17.5997 -17.7431 GPRESSAVG: 6504000 7.81075 16.0532 -2.32499 16.9365 20.3639 17.1346 -1.66228 17.4408 -17.7014 TIMING: 6504000 CPU: 17052.8, 0.00257126/step Wall: 17052.8, 0.00257126/step, 2.49698 hours remaining, 208.386719 MB of memory in use. ENERGY: 6504000 618.0730 1834.2690 1836.4014 118.9869 -213065.0044 18182.2864 0.0000 0.0000 34705.0192 -155769.9685 300.4440 -190474.9877 -155663.8617 299.3424 120.0843 152.5902 561012.1013 3.4749 3.4911 LDB: ============= START OF LOAD BALANCING ============== 17056.8 LDB: ============== END OF LOAD BALANCING =============== 17056.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17056.8 LDB: ============= START OF LOAD BALANCING ============== 17057 LDB: Largest compute 5796 load 0.025011 is 20.9% of average load 0.119829 LDB: Average compute 0.001361 is 1.1% of average load 0.119829 LDB: TIME 17057.1 LOAD: AVG 0.119829 MAX 0.168495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 17057.1 LOAD: AVG 0.119829 MAX 0.168495 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 17057.1 LOAD: AVG 0.119829 MAX 0.168495 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 17057.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17057.1 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6505000 WRITING COORDINATES TO RESTART FILE AT STEP 6505000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6505000 -317.71 -31.466 32.1172 -31.4668 84.966 -127.481 32.1169 -127.483 -26.6388 GPRESSURE: 6505000 -266.895 -4.00888 46.9795 -43.2343 102.092 -120.639 33.178 -101.646 -10.6915 PRESSAVG: 6505000 -16.6572 -14.2176 7.82648 -14.2176 8.03613 24.6877 7.82648 24.6878 1.52751 GPRESSAVG: 6505000 -16.6068 -13.6986 8.3589 -14.7907 7.95178 25.192 7.53168 24.6247 1.4291 TIMING: 6505000 CPU: 17055.8, 0.00308175/step Wall: 17055.8, 0.00308175/step, 2.99187 hours remaining, 207.875000 MB of memory in use. ENERGY: 6505000 647.0626 1885.2743 1847.1350 91.1739 -212682.3439 17887.6686 0.0000 0.0000 34650.4648 -155673.5646 299.9717 -190324.0294 -155569.0129 299.0247 -86.4610 -58.4983 560978.6497 -2.3645 -2.4086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6505000 WRITING VELOCITIES TO RESTART FILE AT STEP 6505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6506000 -48.9102 -18.2672 50.3828 -18.2676 153.081 -38.0101 50.3822 -38.0104 88.4883 GPRESSURE: 6506000 -40.6089 46.6457 52.1086 35.5075 207.946 -25.0113 84.1628 68.6654 132.783 PRESSAVG: 6506000 -14.1954 11.1268 12.4023 11.1268 11.9281 -4.77223 12.4023 -4.77224 -0.25752 GPRESSAVG: 6506000 -14.0448 10.5658 12.3367 11.717 12.1125 -4.44354 12.1965 -4.52088 -0.457726 TIMING: 6506000 CPU: 17058.4, 0.00258867/step Wall: 17058.4, 0.00258867/step, 2.51244 hours remaining, 207.875000 MB of memory in use. ENERGY: 6506000 636.7040 1945.8195 1831.6790 109.6998 -213047.1377 18122.8899 0.0000 0.0000 34628.1020 -155772.2435 299.7781 -190400.3454 -155674.2032 299.3547 64.2198 100.0401 560829.4721 -0.8416 -0.7967 PRESSURE: 6507000 87.077 -5.37965 -13.1572 -5.37913 274.542 -49.2609 -13.1571 -49.2604 -237.46 GPRESSURE: 6507000 84.3203 59.3207 2.93132 59.8648 269.166 -92.1579 -25.6287 61.767 -124.792 PRESSAVG: 6507000 -29.3582 6.37731 -21.8861 6.3773 25.0969 18.477 -21.8861 18.477 3.88046 GPRESSAVG: 6507000 -29.4097 6.3583 -21.9277 6.21573 25.198 18.1502 -21.7465 18.6454 3.87932 TIMING: 6507000 CPU: 17061, 0.00257225/step Wall: 17061, 0.00257225/step, 2.4958 hours remaining, 207.875000 MB of memory in use. ENERGY: 6507000 631.2951 1915.1094 1810.4063 111.4422 -213113.9323 18323.2199 0.0000 0.0000 34778.3663 -155544.0932 301.0790 -190322.4595 -155455.6166 299.5767 41.3863 76.2314 562018.7619 -0.1270 -0.1108 PRESSURE: 6508000 384.444 69.8049 247.297 69.8052 -6.58491 -121.427 247.297 -121.426 -34.3984 GPRESSURE: 6508000 427.938 135.614 240.638 19.1054 48.03 29.3473 215.63 -171.296 -44.1951 PRESSAVG: 6508000 2.08653 -0.457274 4.50728 -0.457277 0.13871 14.9168 4.50728 14.9168 -1.80186 GPRESSAVG: 6508000 1.681 -0.74083 4.74973 -0.492381 0.377849 14.9646 4.4823 14.4123 -1.61657 TIMING: 6508000 CPU: 17063.6, 0.00257685/step Wall: 17063.6, 0.00257685/step, 2.49955 hours remaining, 207.875000 MB of memory in use. ENERGY: 6508000 632.9848 1893.5327 1800.4914 100.8754 -212879.9767 18492.4127 0.0000 0.0000 34460.3259 -155499.3538 298.3257 -189959.6797 -155398.2194 300.2179 114.4870 143.9244 562994.8171 0.1411 0.1474 LDB: ============= START OF LOAD BALANCING ============== 17067.6 LDB: ============== END OF LOAD BALANCING =============== 17067.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17067.6 LDB: ============= START OF LOAD BALANCING ============== 17067.9 LDB: Largest compute 5785 load 0.023374 is 19.5% of average load 0.119787 LDB: Average compute 0.001362 is 1.1% of average load 0.119787 LDB: TIME 17067.9 LOAD: AVG 0.119787 MAX 0.165661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 17067.9 LOAD: AVG 0.119787 MAX 0.165661 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 17067.9 LOAD: AVG 0.119787 MAX 0.165661 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17067.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17067.9 PRESSURE: 6509000 36.8378 -76.57 -7.75731 -76.5696 -231.631 121.672 -7.75686 121.673 -5.27302 GPRESSURE: 6509000 102.909 18.7629 66.2191 -99.8365 -204.179 130.206 -83.8065 68.2583 6.35258 PRESSAVG: 6509000 14.4551 7.11856 -36.276 7.11855 -5.21494 45.3446 -36.276 45.3446 7.33934 GPRESSAVG: 6509000 14.7466 7.347 -36.2186 7.08096 -5.349 45.1212 -36.1136 45.3886 7.21768 TIMING: 6509000 CPU: 17066.2, 0.00258246/step Wall: 17066.2, 0.00258246/step, 2.50427 hours remaining, 209.929688 MB of memory in use. ENERGY: 6509000 634.9522 1860.3495 1824.4651 102.3117 -212353.8528 17895.7158 0.0000 0.0000 34881.0553 -155155.0032 301.9680 -190036.0585 -155063.9847 300.1901 -66.6887 -31.6394 563362.6495 5.5265 5.5384 PRESSURE: 6510000 -55.1354 -51.8474 -75.4511 -51.8483 222.163 17.6099 -75.4508 17.6109 205.373 GPRESSURE: 6510000 59.8844 -53.3346 -75.3576 -11.5602 222.798 36.2939 -78.8375 -52.3453 189.873 PRESSAVG: 6510000 15.9228 -6.66778 -31.735 -6.66778 -21.4533 29.6531 -31.735 29.6531 9.54326 GPRESSAVG: 6510000 15.9733 -6.43561 -32.112 -6.71656 -21.4812 29.8348 -31.6781 29.748 9.51225 TIMING: 6510000 CPU: 17068.7, 0.00257387/step Wall: 17068.7, 0.00257387/step, 2.49522 hours remaining, 209.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6510000 653.3692 1886.9688 1825.0818 100.6697 -213313.3021 18525.4076 0.0000 0.0000 34739.8865 -155581.9185 300.7459 -190321.8050 -155484.6373 300.3548 124.1336 157.5185 563522.5429 1.3376 1.3348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6510000 WRITING COORDINATES TO RESTART FILE AT STEP 6510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6511000 -19.9719 74.9685 -207.897 74.9686 -162.078 -217.203 -207.897 -217.203 -93.136 GPRESSURE: 6511000 6.21742 -10.2423 -135.888 113.897 -95.8677 -230.058 -114.087 -250.291 -100.668 PRESSAVG: 6511000 -2.15586 -1.72515 -28.7209 -1.72513 15.2505 26.8416 -28.7209 26.8416 -5.35296 GPRESSAVG: 6511000 -2.29171 -1.65127 -28.0468 -1.77904 15.4282 26.2966 -28.767 27.3682 -5.5593 TIMING: 6511000 CPU: 17071.4, 0.0026647/step Wall: 17071.4, 0.0026647/step, 2.58254 hours remaining, 209.929688 MB of memory in use. ENERGY: 6511000 679.2228 1861.4708 1838.9761 105.2414 -212606.9987 17960.8768 0.0000 0.0000 34368.5347 -155792.6760 297.5310 -190161.2107 -155699.7509 299.3660 -91.7285 -63.4393 561674.1191 2.5806 2.5257 PRESSURE: 6512000 -111.96 152.433 45.0402 152.432 -105.154 25.5013 45.0393 25.5015 -132.581 GPRESSURE: 6512000 -78.9374 171.137 108.99 96.8989 -83.5912 37.8558 -16.8514 53.1684 -82.129 PRESSAVG: 6512000 -35.3772 33.3543 26.6199 33.3542 30.1606 -0.284777 26.6199 -0.284797 1.3402 GPRESSAVG: 6512000 -35.4853 33.1286 25.92 33.4974 30.0955 0.00732004 26.7712 -1.57055 1.52471 TIMING: 6512000 CPU: 17074, 0.00257458/step Wall: 17074, 0.00257458/step, 2.49449 hours remaining, 209.929688 MB of memory in use. ENERGY: 6512000 651.7449 1882.1475 1836.9102 122.4903 -213018.5496 18189.4254 0.0000 0.0000 34718.4481 -155617.3832 300.5603 -190335.8313 -155526.2672 299.1887 -116.5651 -81.5525 562066.0354 -1.2921 -1.2884 LDB: ============= START OF LOAD BALANCING ============== 17078 LDB: ============== END OF LOAD BALANCING =============== 17078 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17078 LDB: ============= START OF LOAD BALANCING ============== 17078.3 LDB: Largest compute 5796 load 0.025238 is 21.1% of average load 0.119837 LDB: Average compute 0.001360 is 1.1% of average load 0.119837 LDB: TIME 17078.3 LOAD: AVG 0.119837 MAX 0.16813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 17078.3 LOAD: AVG 0.119837 MAX 0.16813 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: TIME 17078.3 LOAD: AVG 0.119837 MAX 0.16813 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17078.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17078.3 PRESSURE: 6513000 -75.6168 12.6592 13.7675 12.6602 101.196 -45.3057 13.7672 -45.3076 31.8172 GPRESSURE: 6513000 -0.830083 -47.1704 80.8209 35.7713 135.371 -48.5262 -17.0398 -63.506 16.0841 PRESSAVG: 6513000 26.978 10.5877 3.22036 10.5877 -21.0655 -2.44015 3.22037 -2.44015 20.4145 GPRESSAVG: 6513000 27.1984 10.7401 3.38521 10.8141 -21.2129 -2.79555 3.24658 -1.88374 20.0977 TIMING: 6513000 CPU: 17076.6, 0.00259185/step Wall: 17076.6, 0.00259185/step, 2.5105 hours remaining, 208.589844 MB of memory in use. ENERGY: 6513000 621.2702 1948.7372 1829.3281 108.5055 -213135.7172 18263.0276 0.0000 0.0000 34661.8511 -155702.9975 300.0703 -190364.8486 -155597.2648 299.3802 19.1322 50.2083 562534.7304 8.7757 8.6944 PRESSURE: 6514000 -462.972 80.7501 19.6362 80.7498 -137.11 -46.5358 19.6359 -46.5348 -115.563 GPRESSURE: 6514000 -437.231 64.4264 47.3115 174.998 -144.108 -57.8992 -47.08 -38.432 -41.5299 PRESSAVG: 6514000 15.8856 -10.1336 10.414 -10.1336 -16.581 25.9909 10.414 25.991 26.642 GPRESSAVG: 6514000 15.5144 -10.0353 10.0196 -10.2512 -16.2316 26.5435 10.2071 25.5418 26.8646 TIMING: 6514000 CPU: 17079.1, 0.0025745/step Wall: 17079.1, 0.0025745/step, 2.49297 hours remaining, 208.722656 MB of memory in use. ENERGY: 6514000 669.3899 1864.3305 1827.5029 110.7436 -212661.4684 17904.3750 0.0000 0.0000 34700.0806 -155585.0460 300.4013 -190285.1266 -155487.1094 299.1801 -238.5484 -207.6231 562491.0996 8.6489 8.7158 PRESSURE: 6515000 -143.029 -138.735 35.1484 -138.734 -321.78 -56.2648 35.1482 -56.2648 -312.06 GPRESSURE: 6515000 -148.759 -140.268 121.002 -71.9655 -256.018 -53.198 97.8254 14.2094 -260.526 PRESSAVG: 6515000 -5.16281 -17.2068 15.1732 -17.2068 -2.46878 10.3024 15.1732 10.3024 17.163 GPRESSAVG: 6515000 -5.29575 -17.4919 15.6292 -17.2794 -2.55191 10.0171 15.4662 11.0921 17.2958 TIMING: 6515000 CPU: 17081.7, 0.00257464/step Wall: 17081.7, 0.00257464/step, 2.49239 hours remaining, 208.722656 MB of memory in use. ENERGY: 6515000 673.1511 1905.7244 1835.3352 114.3217 -212757.1008 17900.0643 0.0000 0.0000 34551.2739 -155777.2302 299.1130 -190328.5041 -155683.2990 299.0783 -258.9562 -221.7674 563316.0566 3.1771 3.1494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6515000 WRITING COORDINATES TO RESTART FILE AT STEP 6515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6516000 -96.8313 -21.9546 -27.0193 -21.9542 192.307 89.8044 -27.0192 89.8048 -57.1587 GPRESSURE: 6516000 -66.992 -54.2919 -11.9121 -29.481 236.338 127.58 69.3392 13.5612 -39.8087 PRESSAVG: 6516000 7.32481 12.367 -11.9344 12.3669 -27.9184 -17.1286 -11.9344 -17.1286 26.766 GPRESSAVG: 6516000 7.50178 12.154 -11.4548 12.5463 -27.9076 -16.7194 -11.818 -17.6087 26.5449 TIMING: 6516000 CPU: 17084.3, 0.0026099/step Wall: 17084.3, 0.0026099/step, 2.5258 hours remaining, 208.722656 MB of memory in use. ENERGY: 6516000 650.7783 1898.9692 1831.4521 104.8899 -212886.7182 18156.2119 0.0000 0.0000 34587.6165 -155656.8003 299.4277 -190244.4168 -155563.9542 299.1539 12.7722 43.1793 561194.6185 2.0575 2.0463 LDB: ============= START OF LOAD BALANCING ============== 17088.4 LDB: ============== END OF LOAD BALANCING =============== 17088.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17088.4 LDB: ============= START OF LOAD BALANCING ============== 17088.6 LDB: Largest compute 5784 load 0.023429 is 19.6% of average load 0.119758 LDB: Average compute 0.001362 is 1.1% of average load 0.119758 LDB: TIME 17088.6 LOAD: AVG 0.119758 MAX 0.164987 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.613 MB LDB: TIME 17088.6 LOAD: AVG 0.119758 MAX 0.164987 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: TIME 17088.6 LOAD: AVG 0.119758 MAX 0.164987 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17088.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17088.6 PRESSURE: 6517000 124.372 -177.462 -1.44434 -177.463 269.995 299.801 -1.44347 299.802 161.176 GPRESSURE: 6517000 195.286 -210.764 19.3156 -210.705 308.175 267.057 64.0182 253.973 158.218 PRESSAVG: 6517000 -13.0521 -4.96607 21.9423 -4.96611 19.34 -4.90454 21.9423 -4.90452 -7.22793 GPRESSAVG: 6517000 -12.8957 -4.2949 21.2484 -5.5874 19.4171 -5.21252 22.0462 -4.59929 -7.54993 TIMING: 6517000 CPU: 17086.9, 0.00258215/step Wall: 17086.9, 0.00258215/step, 2.49823 hours remaining, 208.617188 MB of memory in use. ENERGY: 6517000 601.8003 1885.6833 1847.1000 114.9832 -213296.4341 18454.3823 0.0000 0.0000 34708.0134 -155684.4716 300.4699 -190392.4850 -155587.6637 298.8179 185.1810 220.5594 561920.3868 -0.3134 -0.3428 PRESSURE: 6518000 -157.334 -104.066 -102.648 -104.067 -135.175 -11.893 -102.647 -11.8927 -141.802 GPRESSURE: 6518000 -73.5936 -97.2769 -92.4583 -33.9398 -121.825 8.32965 -176.447 -38.0951 -128.324 PRESSAVG: 6518000 -6.87468 7.16934 23.5974 7.16938 -4.02512 -2.76196 23.5974 -2.76192 1.78551 GPRESSAVG: 6518000 -6.9122 6.8119 23.8292 7.55076 -3.96031 -2.43509 23.5491 -2.79746 1.8377 TIMING: 6518000 CPU: 17089.5, 0.00257217/step Wall: 17089.5, 0.00257217/step, 2.48786 hours remaining, 208.671875 MB of memory in use. ENERGY: 6518000 648.3999 1912.3270 1859.7634 105.5288 -212951.2320 18029.6703 0.0000 0.0000 34621.4330 -155774.1095 299.7204 -190395.5425 -155684.8604 298.8351 -144.7703 -107.9143 562006.8320 -3.0381 -3.0116 PRESSURE: 6519000 -115.357 -142.463 73.8222 -142.462 116.495 -112.61 73.822 -112.612 -21.429 GPRESSURE: 6519000 -107.459 -145.836 64.4805 -164.192 203.087 -158.349 123.949 -77.9052 -9.36541 PRESSAVG: 6519000 27.3935 -6.09809 -14.6118 -6.09807 -4.92321 -13.5038 -14.6118 -13.5038 -14.4408 GPRESSAVG: 6519000 27.3722 -5.66029 -14.2251 -6.15347 -5.16845 -13.9844 -14.6984 -13.2218 -14.0582 TIMING: 6519000 CPU: 17092.1, 0.0025744/step Wall: 17092.1, 0.0025744/step, 2.4893 hours remaining, 208.671875 MB of memory in use. ENERGY: 6519000 614.6796 1898.2038 1807.7719 112.2644 -212995.2689 18192.8794 0.0000 0.0000 34552.6142 -155816.8558 299.1246 -190369.4699 -155725.5971 299.3161 -6.7637 28.7543 563191.6978 2.6765 2.7152 PRESSURE: 6520000 124.981 -41.6304 -6.97741 -41.6317 -107.347 129.156 -6.9778 129.154 -163.376 GPRESSURE: 6520000 219.228 -40.4494 38.6161 -105.988 -135.179 173.736 -5.69558 -17.5433 -138.473 PRESSAVG: 6520000 16.8593 -22.0819 20.8667 -22.082 9.81722 26.8376 20.8666 26.8376 -24.2747 GPRESSAVG: 6520000 17.138 -22.1151 20.3466 -22.2074 9.69391 26.9693 21.3758 26.7335 -24.257 TIMING: 6520000 CPU: 17094.6, 0.00257072/step Wall: 17094.6, 0.00257072/step, 2.48503 hours remaining, 208.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6520000 651.7008 1867.2821 1821.9976 116.5391 -212949.5449 17989.1719 0.0000 0.0000 34563.5321 -155939.3213 299.2192 -190502.8534 -155852.0395 299.7142 -48.5809 -18.1413 561072.8137 0.8006 0.8583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6520000 WRITING COORDINATES TO RESTART FILE AT STEP 6520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17098.7 LDB: ============== END OF LOAD BALANCING =============== 17098.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17098.7 LDB: ============= START OF LOAD BALANCING ============== 17098.9 LDB: Largest compute 5796 load 0.024374 is 20.3% of average load 0.119776 LDB: Average compute 0.001360 is 1.1% of average load 0.119776 LDB: TIME 17098.9 LOAD: AVG 0.119776 MAX 0.167785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.309 MB LDB: TIME 17098.9 LOAD: AVG 0.119776 MAX 0.167785 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: TIME 17098.9 LOAD: AVG 0.119776 MAX 0.167785 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17098.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17098.9 PRESSURE: 6521000 59.4782 13.2376 113.491 13.2366 -52.8206 88.8612 113.492 88.8616 -12.5772 GPRESSURE: 6521000 79.8206 -56.2526 24.3498 100.212 -20.1594 3.94848 138.47 95.8878 17.896 PRESSAVG: 6521000 -19.508 4.45942 -34.4625 4.45938 9.56445 14.4999 -34.4625 14.4999 -3.18726 GPRESSAVG: 6521000 -19.6178 4.59587 -34.4696 4.30323 9.52209 14.7117 -34.6676 14.8483 -3.18133 TIMING: 6521000 CPU: 17097.2, 0.00260348/step Wall: 17097.2, 0.00260348/step, 2.51598 hours remaining, 208.527344 MB of memory in use. ENERGY: 6521000 652.6658 1884.6607 1836.6090 109.6200 -212630.8054 18019.1364 0.0000 0.0000 34318.8808 -155809.2327 297.1012 -190128.1135 -155726.6275 298.8871 -1.9732 25.8524 563482.1541 -4.3769 -4.4257 PRESSURE: 6522000 127.578 -242.39 -190.53 -242.39 81.6737 52.1373 -190.529 52.1389 282.778 GPRESSURE: 6522000 181.35 -254.581 -221.585 -229.017 149.592 99.7434 -86.6477 96.3118 272.925 PRESSAVG: 6522000 -6.90335 -6.45444 -7.31002 -6.45445 -15.8688 -8.80976 -7.31003 -8.80979 32.3908 GPRESSAVG: 6522000 -6.90742 -6.59223 -7.09762 -6.15823 -15.5897 -8.76032 -7.45594 -8.40335 32.5281 TIMING: 6522000 CPU: 17099.8, 0.00256912/step Wall: 17099.8, 0.00256912/step, 2.48205 hours remaining, 208.527344 MB of memory in use. ENERGY: 6522000 641.2548 1881.4213 1809.4397 105.4481 -213229.1291 18457.8221 0.0000 0.0000 34613.0337 -155720.7093 299.6477 -190333.7430 -155625.3902 299.0055 164.0102 201.2891 560768.6629 3.2062 3.3437 PRESSURE: 6523000 -66.8815 57.8146 -3.97905 57.8152 114.868 -35.5125 -3.9786 -35.5117 153.05 GPRESSURE: 6523000 -17.9042 79.0125 30.9719 50.25 183.928 -21.4003 4.54407 17.2399 123.92 PRESSAVG: 6523000 14.8727 12.0499 4.27856 12.0499 8.71614 27.8821 4.27859 27.8821 -20.033 GPRESSAVG: 6523000 14.9604 12.0182 4.02237 11.961 8.86986 27.8612 4.33541 27.2442 -20.1426 TIMING: 6523000 CPU: 17102.4, 0.00257055/step Wall: 17102.4, 0.00257055/step, 2.48273 hours remaining, 208.562500 MB of memory in use. ENERGY: 6523000 619.4678 1806.5576 1809.5997 102.1953 -213068.0375 18224.5820 0.0000 0.0000 34499.9930 -156005.6421 298.6691 -190505.6351 -155914.0940 298.6865 67.0119 96.6479 560321.2649 1.1853 1.2292 PRESSURE: 6524000 -206.987 -57.1301 -131.441 -57.13 -169.758 -51.1561 -131.442 -51.1569 -98.136 GPRESSURE: 6524000 -237.19 -64.6731 -154.595 -101.277 -128.179 -55.5756 -97.7772 -11.0423 -13.7813 PRESSAVG: 6524000 6.10241 1.86087 -45.2527 1.86086 17.813 -7.38097 -45.2527 -7.381 -10.8628 GPRESSAVG: 6524000 6.29662 2.17027 -45.3815 2.00097 17.7877 -7.05651 -45.4196 -7.38308 -10.9906 TIMING: 6524000 CPU: 17104.9, 0.00257263/step Wall: 17104.9, 0.00257263/step, 2.48402 hours remaining, 208.562500 MB of memory in use. ENERGY: 6524000 643.7330 1857.8846 1872.0549 101.0367 -212755.8347 17809.4915 0.0000 0.0000 34565.9676 -155905.6664 299.2402 -190471.6340 -155802.1623 299.1964 -158.2936 -126.3833 561059.9324 4.3509 4.3646 LDB: ============= START OF LOAD BALANCING ============== 17109 LDB: ============== END OF LOAD BALANCING =============== 17109 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17109 LDB: ============= START OF LOAD BALANCING ============== 17109.2 LDB: Largest compute 5796 load 0.024460 is 20.4% of average load 0.119805 LDB: Average compute 0.001362 is 1.1% of average load 0.119805 LDB: TIME 17109.2 LOAD: AVG 0.119805 MAX 0.167865 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 17109.2 LOAD: AVG 0.119805 MAX 0.167865 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 17109.2 LOAD: AVG 0.119805 MAX 0.167865 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: ============== END OF LOAD BALANCING =============== 17109.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17109.2 PRESSURE: 6525000 -301.658 59.4741 146.427 59.4742 2.64463 61.1481 146.427 61.1486 -33.7942 GPRESSURE: 6525000 -287.931 18.007 90.7449 106.284 53.2273 71.3052 106.363 13.2431 8.7968 PRESSAVG: 6525000 -1.96938 -16.3618 -31.062 -16.3618 -10.1648 -0.556703 -31.062 -0.556694 24.261 GPRESSAVG: 6525000 -2.17749 -16.6459 -31.3807 -16.4747 -10.2074 -0.637173 -30.8266 -0.746039 24.4217 TIMING: 6525000 CPU: 17107.5, 0.00258923/step Wall: 17107.5, 0.00258923/step, 2.49932 hours remaining, 208.527344 MB of memory in use. ENERGY: 6525000 664.1612 1908.7521 1820.8474 106.5807 -212930.2804 18228.1185 0.0000 0.0000 34506.4747 -155695.3458 298.7252 -190201.8205 -155599.7747 298.9568 -110.9357 -75.3025 562738.2737 4.0423 4.0123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6525000 WRITING COORDINATES TO RESTART FILE AT STEP 6525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6526000 -82.2866 50.8545 -111.8 50.8534 -290.458 238.808 -111.798 238.807 9.95653 GPRESSURE: 6526000 -29.6167 67.92 -93.1011 16.5595 -254.173 253.615 -82.3232 181.32 21.371 PRESSAVG: 6526000 -24.9781 -3.8474 -27.796 -3.84747 -2.55952 4.38516 -27.796 4.38517 19.9088 GPRESSAVG: 6526000 -24.9456 -3.47094 -27.8361 -3.8171 -2.57388 4.15724 -28.1737 4.62223 20.0073 TIMING: 6526000 CPU: 17110.2, 0.0026793/step Wall: 17110.2, 0.0026793/step, 2.58552 hours remaining, 208.652344 MB of memory in use. ENERGY: 6526000 616.4684 1874.3010 1826.4713 104.1482 -212733.8398 18029.2882 0.0000 0.0000 34579.2382 -155703.9245 299.3551 -190283.1627 -155605.4894 299.5378 -120.9294 -87.4729 563415.0456 -2.5429 -2.5041 PRESSURE: 6527000 -120.495 -45.4483 56.0197 -45.4487 -5.8664 82.5242 56.0203 82.5245 -41.8468 GPRESSURE: 6527000 -77.7873 -0.351535 20.2833 -62.047 -7.07682 52.4909 35.1077 93.0802 10.4335 PRESSAVG: 6527000 10.7361 4.86848 -19.6635 4.86846 -1.78581 5.59823 -19.6635 5.59826 -10.5916 GPRESSAVG: 6527000 10.8401 4.76183 -18.9377 4.96204 -1.8333 5.71595 -20.0616 5.22781 -10.6977 TIMING: 6527000 CPU: 17112.8, 0.00258342/step Wall: 17112.8, 0.00258342/step, 2.49228 hours remaining, 208.652344 MB of memory in use. ENERGY: 6527000 632.0435 1896.3544 1808.2390 102.5458 -212477.8495 17887.5957 0.0000 0.0000 34638.1758 -155512.8953 299.8653 -190151.0711 -155418.0909 299.5640 -56.0694 -24.8102 561217.3337 -0.5471 -0.5636 PRESSURE: 6528000 184.726 -81.7914 -21.6535 -81.7919 84.3875 40.7666 -21.6529 40.7676 -105.308 GPRESSURE: 6528000 262.223 2.04506 40.3655 -123.339 77.2444 53.4292 -29.9554 76.4466 -57.4103 PRESSAVG: 6528000 20.5569 14.4614 -3.78697 14.4613 -21.3523 31.9524 -3.78698 31.9524 -8.62186 GPRESSAVG: 6528000 20.8516 14.502 -3.70211 14.6079 -21.4511 31.744 -3.69508 31.8964 -8.86879 TIMING: 6528000 CPU: 17115.4, 0.00257404/step Wall: 17115.4, 0.00257404/step, 2.48252 hours remaining, 208.652344 MB of memory in use. ENERGY: 6528000 613.6056 1926.0510 1858.3024 105.1205 -212623.5694 18166.3096 0.0000 0.0000 34754.6437 -155199.5366 300.8736 -189954.1803 -155105.9790 300.5720 54.6018 94.0190 562553.8619 -3.1391 -3.1561 LDB: ============= START OF LOAD BALANCING ============== 17119.4 LDB: ============== END OF LOAD BALANCING =============== 17119.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17119.4 LDB: ============= START OF LOAD BALANCING ============== 17119.7 LDB: Largest compute 5796 load 0.025243 is 21.1% of average load 0.119749 LDB: Average compute 0.001366 is 1.1% of average load 0.119749 LDB: TIME 17119.7 LOAD: AVG 0.119749 MAX 0.170642 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.551 MB LDB: TIME 17119.7 LOAD: AVG 0.119749 MAX 0.170642 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.754 MB LDB: TIME 17119.7 LOAD: AVG 0.119749 MAX 0.170642 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.754 MB LDB: ============== END OF LOAD BALANCING =============== 17119.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17119.7 PRESSURE: 6529000 -16.2275 72.8333 -45.2297 72.8335 -121.257 -160.655 -45.2299 -160.653 30.1168 GPRESSURE: 6529000 -15.3235 120.05 -18.9577 59.1311 -52.5971 -69.7795 -61.4571 -207.965 76.9097 PRESSAVG: 6529000 43.9677 5.67195 7.15476 5.67198 -32.8568 7.893 7.15476 7.89299 0.414892 GPRESSAVG: 6529000 43.7328 5.32027 6.72437 5.8943 -32.9117 8.1254 7.04356 7.72033 0.629568 TIMING: 6529000 CPU: 17118, 0.00259032/step Wall: 17118, 0.00259032/step, 2.4975 hours remaining, 211.089844 MB of memory in use. ENERGY: 6529000 622.2029 1886.7100 1844.2986 108.1485 -212661.2443 18211.9712 0.0000 0.0000 35069.1743 -154918.7389 303.5965 -189987.9132 -154821.3968 301.0202 -35.7893 2.9964 563310.8956 3.8419 3.8169 PRESSURE: 6530000 120.541 -108.372 -58.4605 -108.373 155.163 49.6268 -58.4611 49.6288 -120.208 GPRESSURE: 6530000 146.045 -69.7951 6.26515 -113.353 182.398 67.922 -29.0225 4.11734 -75.5712 PRESSAVG: 6530000 -8.46121 15.1802 10.6397 15.1802 2.97689 -2.00071 10.6397 -2.00067 6.9417 GPRESSAVG: 6530000 -8.21372 15.2479 10.2598 14.7094 2.78248 -2.19242 11.3047 -1.70075 6.71464 TIMING: 6530000 CPU: 17120.5, 0.00257299/step Wall: 17120.5, 0.00257299/step, 2.48007 hours remaining, 211.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6530000 615.3879 1905.3365 1844.5144 108.7108 -213015.1060 18253.1805 0.0000 0.0000 34466.6201 -155821.3556 298.3802 -190287.9758 -155726.7166 299.6536 51.8320 84.2908 563516.3355 0.4858 0.4278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6530000 WRITING COORDINATES TO RESTART FILE AT STEP 6530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6531000 -178.871 -16.1361 51.3697 -16.1365 -11.9665 -114.865 51.3698 -114.866 -148.412 GPRESSURE: 6531000 -117.792 -36.5678 82.2578 -22.0492 -10.4676 -161.756 -32.2894 -86.7772 -103.619 PRESSAVG: 6531000 -13.7898 23.8653 8.22682 23.8653 10.9825 -47.5393 8.22684 -47.5393 2.85576 GPRESSAVG: 6531000 -14.2675 24.1381 8.50338 24.0482 11.2661 -47.5783 7.5847 -47.4473 3.27696 TIMING: 6531000 CPU: 17123.2, 0.00263234/step Wall: 17123.2, 0.00263234/step, 2.53655 hours remaining, 211.292969 MB of memory in use. ENERGY: 6531000 645.4395 1898.0194 1852.6747 112.4700 -212609.3747 17973.2741 0.0000 0.0000 34435.7142 -155691.7829 298.1126 -190127.4971 -155596.0764 298.9585 -113.0829 -77.2929 564199.3288 0.0162 0.0918 PRESSURE: 6532000 -209.602 21.841 -26.92 21.8412 71.1022 75.8931 -26.9195 75.8945 -434.33 GPRESSURE: 6532000 -146.6 10.8935 -88.6448 -35.527 64.1388 54.4948 5.09822 76.2883 -393.928 PRESSAVG: 6532000 31.0994 10.2305 -16.5343 10.2304 -10.832 -14.0239 -16.5343 -14.0239 -12.2849 GPRESSAVG: 6532000 31.3063 10.0356 -16.8948 10.1612 -11.1095 -14.4704 -16.1335 -13.9839 -12.5011 TIMING: 6532000 CPU: 17125.7, 0.00257635/step Wall: 17125.7, 0.00257635/step, 2.48189 hours remaining, 211.292969 MB of memory in use. ENERGY: 6532000 658.1981 1904.0140 1807.9072 109.9263 -212560.3250 17934.0368 0.0000 0.0000 34345.6569 -155800.5857 297.3330 -190146.2427 -155706.0909 299.0299 -190.9434 -158.7963 563645.4746 2.6608 2.5652 LDB: ============= START OF LOAD BALANCING ============== 17129.8 LDB: ============== END OF LOAD BALANCING =============== 17129.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17129.8 LDB: ============= START OF LOAD BALANCING ============== 17130 LDB: Largest compute 5796 load 0.025940 is 21.6% of average load 0.119828 LDB: Average compute 0.001364 is 1.1% of average load 0.119828 LDB: TIME 17130 LOAD: AVG 0.119828 MAX 0.169202 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.121 MB LDB: TIME 17130 LOAD: AVG 0.119828 MAX 0.169202 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.121 MB LDB: TIME 17130 LOAD: AVG 0.119828 MAX 0.169202 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17130 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17130 PRESSURE: 6533000 -106.968 -127.403 -14.4548 -127.404 202.796 -65.4035 -14.4546 -65.4043 21.4897 GPRESSURE: 6533000 -96.6915 -131.287 11.0481 -172.833 251.116 -113.263 -18.3758 -27.4767 51.6318 PRESSAVG: 6533000 25.6137 -13.6666 -3.31251 -13.6666 -22.5686 29.6449 -3.3125 29.6448 -6.44511 GPRESSAVG: 6533000 25.4602 -13.5846 -3.12169 -13.8758 -22.3587 30.2458 -3.40845 29.7256 -6.44849 TIMING: 6533000 CPU: 17128.3, 0.00259214/step Wall: 17128.3, 0.00259214/step, 2.49637 hours remaining, 207.812500 MB of memory in use. ENERGY: 6533000 644.3504 1846.8708 1850.1814 107.4557 -213207.6868 18358.5379 0.0000 0.0000 34569.5532 -155830.7373 299.2713 -190400.2906 -155739.6463 298.5744 39.1060 68.6856 562513.0150 -1.1333 -1.1157 PRESSURE: 6534000 12.929 6.4633 -16.8805 6.46258 175.497 47.1662 -16.8792 47.167 57.366 GPRESSURE: 6534000 73.6312 -56.905 -36.3571 -14.9201 234.194 44.0188 -69.8586 36.0139 52.9994 PRESSAVG: 6534000 -19.3823 12.2465 16.7826 12.2465 -1.91731 5.33553 16.7826 5.33556 16.5209 GPRESSAVG: 6534000 -19.2483 12.4963 16.5645 11.9794 -2.01581 5.13181 16.5546 5.53311 16.4604 TIMING: 6534000 CPU: 17130.9, 0.00257211/step Wall: 17130.9, 0.00257211/step, 2.47637 hours remaining, 207.812500 MB of memory in use. ENERGY: 6534000 649.1321 1827.1070 1840.9314 107.6227 -213362.7803 18497.7927 0.0000 0.0000 34559.3341 -155880.8603 299.1828 -190440.1944 -155786.0552 298.3509 81.9305 120.2748 562854.9371 -1.5929 -1.6013 PRESSURE: 6535000 -296.005 -173.315 -25.673 -173.314 -8.37603 -105.468 -25.6735 -105.466 -49.3707 GPRESSURE: 6535000 -235.5 -202.137 -64.0517 -191.168 -19.1401 -56.2282 -89.1037 -172.231 10.6138 PRESSAVG: 6535000 -8.65672 -11.136 19.032 -11.136 -3.51442 4.52891 19.032 4.52893 25.7359 GPRESSAVG: 6535000 -8.45911 -11.1652 19.2164 -11.1455 -3.60056 4.63197 18.8554 4.37794 25.9181 TIMING: 6535000 CPU: 17133.5, 0.00258146/step Wall: 17133.5, 0.00258146/step, 2.48466 hours remaining, 207.812500 MB of memory in use. ENERGY: 6535000 661.6334 1875.1194 1844.9890 124.2046 -212573.1752 17912.7099 0.0000 0.0000 34519.8909 -155634.6280 298.8413 -190154.5188 -155544.5115 298.9556 -117.9174 -81.3421 561221.0376 4.5216 4.6195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6535000 WRITING COORDINATES TO RESTART FILE AT STEP 6535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6536000 -73.4498 33.5174 35.3395 33.5165 28.2859 77.9056 35.339 77.9057 78.8846 GPRESSURE: 6536000 -55.8108 107.083 83.5042 69.5514 27.1858 -8.56928 -12.1663 66.8466 177.849 PRESSAVG: 6536000 2.71976 -8.35581 -25.2877 -8.3558 1.09936 15.828 -25.2877 15.828 -6.03082 GPRESSAVG: 6536000 2.58757 -8.67868 -25.2952 -7.64643 1.3089 15.3452 -25.1453 15.6715 -6.07026 TIMING: 6536000 CPU: 17136.1, 0.00258738/step Wall: 17136.1, 0.00258738/step, 2.48963 hours remaining, 207.812500 MB of memory in use. ENERGY: 6536000 604.3147 1845.9247 1824.6370 104.7877 -212779.5474 18137.2503 0.0000 0.0000 34392.5204 -155870.1126 297.7387 -190262.6330 -155777.9082 298.8207 11.2402 49.7413 561411.3263 -0.7372 -0.7246 LDB: ============= START OF LOAD BALANCING ============== 17140.1 LDB: ============== END OF LOAD BALANCING =============== 17140.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17140.1 LDB: ============= START OF LOAD BALANCING ============== 17140.4 LDB: Largest compute 5796 load 0.025880 is 21.6% of average load 0.119842 LDB: Average compute 0.001368 is 1.1% of average load 0.119842 LDB: TIME 17140.4 LOAD: AVG 0.119842 MAX 0.168122 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 17140.4 LOAD: AVG 0.119842 MAX 0.168122 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.84 MB LDB: TIME 17140.4 LOAD: AVG 0.119842 MAX 0.168122 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17140.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17140.4 PRESSURE: 6537000 171.568 17.8382 -49.5735 17.8381 36.2722 -25.9799 -49.5739 -25.9803 77.797 GPRESSURE: 6537000 208.342 -39.2283 -191.842 72.565 117.144 -131.784 25.8647 -33.577 67.3615 PRESSAVG: 6537000 15.0594 -1.85118 -32.6533 -1.85118 0.801343 -2.76276 -32.6533 -2.76278 -4.71927 GPRESSAVG: 6537000 15.0673 -2.06757 -32.8183 -2.39775 0.552316 -2.4921 -32.5875 -2.68893 -4.68816 TIMING: 6537000 CPU: 17138.7, 0.0025966/step Wall: 17138.7, 0.0025966/step, 2.49778 hours remaining, 209.929688 MB of memory in use. ENERGY: 6537000 635.7259 1867.5620 1839.5091 114.9413 -213051.9659 18236.1125 0.0000 0.0000 34695.1806 -155662.9345 300.3588 -190358.1151 -155565.2905 298.8437 95.2124 130.9491 561434.4617 3.7138 3.6438 PRESSURE: 6538000 91.9477 78.541 -169.997 78.5414 80.8448 142.131 -169.997 142.131 397.25 GPRESSURE: 6538000 136.871 113.843 -97.8504 112.576 160.036 135.413 -163.546 87.0699 371.386 PRESSAVG: 6538000 17.0846 -13.4738 -13.3086 -13.4738 9.2061 -16.1333 -13.3086 -16.1333 -13.4727 GPRESSAVG: 6538000 17.1138 -13.3805 -13.3844 -13.1453 9.0298 -15.6201 -12.8284 -16.0702 -13.6063 TIMING: 6538000 CPU: 17141.3, 0.0025862/step Wall: 17141.3, 0.0025862/step, 2.48707 hours remaining, 209.929688 MB of memory in use. ENERGY: 6538000 658.3654 1859.9754 1848.4138 105.6902 -213043.0449 18341.8582 0.0000 0.0000 34540.7224 -155688.0194 299.0217 -190228.7418 -155599.5907 299.4334 190.0141 222.7644 560311.2322 4.2726 4.1791 PRESSURE: 6539000 -1.38004 -36.3086 -87.3584 -36.3091 24.4248 -194.895 -87.359 -194.896 107.083 GPRESSURE: 6539000 17.5156 -9.02293 -16.5187 -107.062 -18.78 -217.572 -159.376 -172.415 227.08 PRESSAVG: 6539000 -10.0786 19.868 -16.5195 19.868 7.77884 0.585204 -16.5195 0.585231 24.5807 GPRESSAVG: 6539000 -10.115 19.8137 -17.0376 19.6404 7.67441 0.0829895 -16.4116 0.91396 24.4688 TIMING: 6539000 CPU: 17143.8, 0.00258007/step Wall: 17143.8, 0.00258007/step, 2.48045 hours remaining, 209.929688 MB of memory in use. ENERGY: 6539000 690.5294 1881.2778 1824.5370 107.5191 -213063.1373 18237.8382 0.0000 0.0000 34651.7823 -155669.6536 299.9831 -190321.4358 -155572.7912 299.5056 43.3759 75.2720 561793.1370 7.4270 7.3428 PRESSURE: 6540000 -85.4662 -104.05 -50.9506 -104.05 -59.6589 -117.419 -50.9509 -117.419 -473.251 GPRESSURE: 6540000 -53.1743 -127.912 -45.32 -9.86829 -12.3899 -195.041 -114.53 -120.393 -463.108 PRESSAVG: 6540000 -23.718 4.44123 -8.85672 4.44125 11.0545 19.3295 -8.85673 19.3296 8.3668 GPRESSAVG: 6540000 -23.8627 4.5022 -8.52687 4.337 11.1393 19.5307 -9.48901 18.8899 8.29139 TIMING: 6540000 CPU: 17146.4, 0.00258648/step Wall: 17146.4, 0.00258648/step, 2.4859 hours remaining, 209.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6540000 647.4404 1908.0050 1843.4868 108.5980 -212437.0839 17838.6974 0.0000 0.0000 34392.6332 -155698.2230 297.7397 -190090.8562 -155605.3277 299.6558 -206.1252 -176.2241 563733.6507 -1.4322 -1.4773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6540000 WRITING COORDINATES TO RESTART FILE AT STEP 6540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17150.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17150.7 LDB: =============== DONE WITH MIGRATION ================ 17150.7 LDB: ============= START OF LOAD BALANCING ============== 17150.9 LDB: Largest compute 5796 load 0.025241 is 21.1% of average load 0.119765 LDB: Average compute 0.001367 is 1.1% of average load 0.119765 LDB: TIME 17150.9 LOAD: AVG 0.119765 MAX 0.168225 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.934 MB LDB: TIME 17150.9 LOAD: AVG 0.119765 MAX 0.168225 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: TIME 17150.9 LOAD: AVG 0.119765 MAX 0.168225 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: ============== END OF LOAD BALANCING =============== 17150.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17150.9 PRESSURE: 6541000 -78.6669 26.5513 -47.2737 26.5519 -71.0501 94.1414 -47.2742 94.1433 -268.304 GPRESSURE: 6541000 -34.0881 27.0871 -74.2564 107.216 -60.8993 58.6064 9.78914 110.929 -225.304 PRESSAVG: 6541000 -21.4772 -11.2502 -1.08413 -11.2503 -15.3612 -1.44218 -1.08411 -1.44219 27.1441 GPRESSAVG: 6541000 -21.4457 -11.5199 -1.13003 -11.1354 -15.5895 -1.07958 -0.866116 -1.21068 27.3117 TIMING: 6541000 CPU: 17149.2, 0.00279986/step Wall: 17149.2, 0.00279986/step, 2.6902 hours remaining, 209.730469 MB of memory in use. ENERGY: 6541000 645.5011 1893.6726 1863.6790 110.2732 -212475.3950 17911.1160 0.0000 0.0000 34487.5566 -155563.5967 298.5614 -190051.1532 -155466.6810 299.1507 -139.3402 -106.7636 561912.4210 -3.2315 -3.2412 PRESSURE: 6542000 -119.669 75.6455 -126.437 75.6452 -208.618 135.359 -126.436 135.358 167.698 GPRESSURE: 6542000 -67.2182 95.1715 -100.573 51.2968 -131.467 147.453 -163.819 151.886 134.708 PRESSAVG: 6542000 1.56338 -25.0158 16.2343 -25.0158 -5.74642 -7.66082 16.2343 -7.66076 3.75599 GPRESSAVG: 6542000 1.54171 -24.8788 16.4677 -25.035 -5.72767 -7.52827 16.1585 -7.97038 3.6252 TIMING: 6542000 CPU: 17151.8, 0.00256888/step Wall: 17151.8, 0.00256888/step, 2.46755 hours remaining, 209.929688 MB of memory in use. ENERGY: 6542000 637.8650 1844.8154 1844.0348 100.1133 -212594.8838 18103.5989 0.0000 0.0000 34612.2176 -155452.2387 299.6406 -190064.4564 -155351.5215 299.9030 -53.5297 -21.3258 564203.0543 -0.1424 -0.1869 PRESSURE: 6543000 -179.26 1.07431 -67.9918 1.07431 -63.5795 -80.1836 -67.9912 -80.1836 -272.458 GPRESSURE: 6543000 -128.243 88.4201 -138.112 -8.76222 -57.7222 -73.2993 -132.113 -118.689 -232.036 PRESSAVG: 6543000 -35.9446 1.1997 24.9372 1.19968 -0.796753 -11.9066 24.9373 -11.9066 35.9211 GPRESSAVG: 6543000 -35.8716 1.1834 24.6686 1.69346 -0.603333 -11.8709 24.8877 -12.0368 35.8646 TIMING: 6543000 CPU: 17154.4, 0.00257456/step Wall: 17154.4, 0.00257456/step, 2.4723 hours remaining, 209.929688 MB of memory in use. ENERGY: 6543000 664.5493 1896.8235 1817.1074 102.1751 -212280.7238 17748.8173 0.0000 0.0000 34521.9349 -155529.3162 298.8590 -190051.2511 -155430.6043 299.6696 -171.7661 -139.3338 563503.9871 -0.2734 -0.2034 PRESSURE: 6544000 53.8053 -73.9327 -115.376 -73.9323 78.7543 34.0758 -115.377 34.075 263.236 GPRESSURE: 6544000 132.386 -76.2412 -120.039 -40.1492 76.3096 -6.79452 -111.011 37.1242 275.263 PRESSAVG: 6544000 7.3395 32.2003 21.8119 32.2003 8.65715 7.98707 21.8119 7.98707 -10.0056 GPRESSAVG: 6544000 7.53092 32.3056 21.7502 31.8146 8.35267 7.73686 21.9137 8.06779 -9.77017 TIMING: 6544000 CPU: 17156.9, 0.00257787/step Wall: 17156.9, 0.00257787/step, 2.47475 hours remaining, 209.929688 MB of memory in use. ENERGY: 6544000 632.5173 1846.4092 1838.2668 106.2286 -212942.4571 18311.5024 0.0000 0.0000 34407.1366 -155800.3961 297.8652 -190207.5328 -155702.1318 298.9080 131.9317 161.3197 561075.8434 1.9970 2.0378 LDB: ============= START OF LOAD BALANCING ============== 17161 LDB: ============== END OF LOAD BALANCING =============== 17161 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17161 LDB: ============= START OF LOAD BALANCING ============== 17161.2 LDB: Largest compute 5796 load 0.024438 is 20.4% of average load 0.119787 LDB: Average compute 0.001363 is 1.1% of average load 0.119787 LDB: TIME 17161.2 LOAD: AVG 0.119787 MAX 0.167364 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17161.2 LOAD: AVG 0.119787 MAX 0.167364 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 17161.2 LOAD: AVG 0.119787 MAX 0.167364 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17161.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17161.2 PRESSURE: 6545000 -4.05145 83.779 57.9136 83.778 -257.792 -103.682 57.9123 -103.683 66.7166 GPRESSURE: 6545000 63.2495 84.7535 57.1894 77.6593 -214.397 -183.774 126.848 -155.323 56.8105 PRESSAVG: 6545000 58.6 -11.4676 0.0424838 -11.4676 -30.8772 -25.9337 0.0424981 -25.9337 -7.66981 GPRESSAVG: 6545000 58.6571 -11.2186 0.0858251 -11.849 -30.7515 -25.9808 0.105981 -25.9728 -7.69038 TIMING: 6545000 CPU: 17159.5, 0.00259146/step Wall: 17159.5, 0.00259146/step, 2.48708 hours remaining, 208.589844 MB of memory in use. ENERGY: 6545000 663.4568 1906.8073 1822.6972 123.4111 -213362.1517 18203.5406 0.0000 0.0000 34454.0918 -156188.1470 298.2717 -190642.2388 -156089.8127 298.1985 -65.0422 -31.4458 563135.4177 6.6843 6.7384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6545000 WRITING COORDINATES TO RESTART FILE AT STEP 6545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6546000 -169.004 -174.523 164.346 -174.524 -35.4165 -88.8687 164.345 -88.8691 -68.6508 GPRESSURE: 6546000 -210.752 -140.27 52.8061 -169.484 21.014 -99.7334 234.332 -94.922 11.1491 PRESSAVG: 6546000 16.1577 18.9443 7.81949 18.9443 -36.5078 3.65435 7.81945 3.65437 24.855 GPRESSAVG: 6546000 16.4368 18.5404 7.68145 19.4448 -36.8275 3.73659 7.62733 3.99155 24.9452 TIMING: 6546000 CPU: 17163.4, 0.00385491/step Wall: 17163.4, 0.00385491/step, 3.69857 hours remaining, 208.589844 MB of memory in use. ENERGY: 6546000 635.4107 1915.6330 1843.3785 103.0920 -213102.5017 18132.8286 0.0000 0.0000 34318.4121 -156153.7468 297.0971 -190472.1589 -156063.0037 297.9483 -91.0236 -59.5296 563351.0271 1.5016 1.5182 PRESSURE: 6547000 -99.7798 -22.8068 43.9348 -22.8072 79.2356 -239.102 43.9344 -239.102 -67.3973 GPRESSURE: 6547000 -62.3068 -24.5825 8.41645 57.8674 148.921 -255.046 5.05473 -231.554 -76.6247 PRESSAVG: 6547000 15.8493 19.2203 -22.1698 19.2203 14.854 12.5744 -22.1698 12.5745 -8.60884 GPRESSAVG: 6547000 15.6818 19.2102 -21.9099 19.3029 15.3139 12.7013 -22.3786 12.4491 -8.95014 TIMING: 6547000 CPU: 17166, 0.00258005/step Wall: 17166, 0.00258005/step, 2.4747 hours remaining, 208.589844 MB of memory in use. ENERGY: 6547000 651.3195 1894.7834 1804.6626 105.9636 -213349.8383 18296.6722 0.0000 0.0000 34724.2822 -155872.1548 300.6108 -190596.4370 -155778.9221 298.6514 -29.3138 3.3299 561263.7772 7.3648 7.3485 PRESSURE: 6548000 -304.343 -124.708 32.7655 -124.708 -122.453 3.99684 32.7645 3.99662 -27.615 GPRESSURE: 6548000 -293.189 -161.838 5.04651 -169.63 -82.8333 -67.6578 18.4297 86.8626 30.5488 PRESSAVG: 6548000 12.2058 2.88309 40.9549 2.88308 4.80799 -0.078925 40.9549 -0.0789259 -5.25366 GPRESSAVG: 6548000 12.3512 2.43941 40.8752 2.90529 4.47553 -0.166387 41.0657 -0.24402 -5.24563 TIMING: 6548000 CPU: 17168.6, 0.00258266/step Wall: 17168.6, 0.00258266/step, 2.47648 hours remaining, 208.589844 MB of memory in use. ENERGY: 6548000 627.9682 1866.7025 1840.2845 94.6834 -212612.4173 17923.1989 0.0000 0.0000 34411.1542 -155848.4257 297.9000 -190259.5799 -155756.0614 298.8308 -151.4702 -115.1580 562721.7140 3.9200 3.8604 LDB: ============= START OF LOAD BALANCING ============== 17172.6 LDB: ============== END OF LOAD BALANCING =============== 17172.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17172.6 LDB: ============= START OF LOAD BALANCING ============== 17172.8 LDB: Largest compute 5785 load 0.025088 is 20.9% of average load 0.119804 LDB: Average compute 0.001362 is 1.1% of average load 0.119804 LDB: TIME 17172.8 LOAD: AVG 0.119804 MAX 0.166955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17172.8 LOAD: AVG 0.119804 MAX 0.166955 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 17172.8 LOAD: AVG 0.119804 MAX 0.166955 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17172.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17172.9 PRESSURE: 6549000 -127.889 -80.9661 -106.72 -80.9657 -185.649 -103.624 -106.72 -103.625 94.2196 GPRESSURE: 6549000 -87.7696 -101.711 -63.5723 -115.372 -137.61 -167.722 -44.6814 -86.3814 112.186 PRESSAVG: 6549000 19.5708 -19.5619 -35.0292 -19.5619 -15.9528 -18.3219 -35.0292 -18.3219 -0.922268 GPRESSAVG: 6549000 19.3498 -19.3098 -35.174 -19.5919 -15.6835 -18.4111 -34.6204 -18.1727 -1.00188 TIMING: 6549000 CPU: 17171.2, 0.00259256/step Wall: 17171.2, 0.00259256/step, 2.48526 hours remaining, 208.683594 MB of memory in use. ENERGY: 6549000 644.0696 1869.0479 1804.6185 101.9981 -212826.4763 18015.7664 0.0000 0.0000 34319.9140 -156071.0618 297.1101 -190390.9758 -155976.8081 298.3329 -73.1061 -37.7311 561964.9745 0.8986 0.8881 PRESSURE: 6550000 28.1575 -44.8398 175.375 -44.8397 -72.3317 -158.345 175.375 -158.346 -75.8533 GPRESSURE: 6550000 29.9729 -26.0999 224.741 -97.4694 -0.959071 -121.281 95.9637 -91.413 -52.6277 PRESSAVG: 6550000 2.27887 2.72154 7.29539 2.72157 -20.4705 33.6115 7.29538 33.6115 20.1407 GPRESSAVG: 6550000 2.52182 2.2748 7.45216 2.94981 -20.8211 33.6484 7.56472 33.3081 20.195 TIMING: 6550000 CPU: 17173.7, 0.00258285/step Wall: 17173.7, 0.00258285/step, 2.47523 hours remaining, 208.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6550000 627.7946 1944.1388 1840.0449 112.2728 -212842.9777 18050.4176 0.0000 0.0000 34569.7467 -155698.5623 299.2730 -190268.3090 -155603.7273 298.8388 -40.0092 -7.8713 563007.7135 0.6497 0.6319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6550000 WRITING COORDINATES TO RESTART FILE AT STEP 6550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6551000 -34.8805 -35.0653 -123.391 -35.0656 182.333 -199.768 -123.389 -199.768 -37.9891 GPRESSURE: 6551000 81.4406 -18.8929 -233.15 -28.6154 174.664 -215.915 -36.4233 -257.011 -50.7054 PRESSAVG: 6551000 44.7245 -21.6867 -9.58191 -21.6867 6.45361 -24.1085 -9.58195 -24.1085 -46.9432 GPRESSAVG: 6551000 44.9479 -21.8359 -9.5237 -21.5462 6.18608 -24.3056 -9.59328 -23.3502 -46.8414 TIMING: 6551000 CPU: 17176.3, 0.00259853/step Wall: 17176.3, 0.00259853/step, 2.48954 hours remaining, 208.683594 MB of memory in use. ENERGY: 6551000 634.2105 1946.0158 1851.1526 103.9590 -212966.1610 18166.1139 0.0000 0.0000 34605.7739 -155658.9354 299.5848 -190264.7092 -155572.8824 299.1629 36.4879 68.4666 561954.9206 1.4116 1.4309 PRESSURE: 6552000 87.403 -0.176399 174.059 -0.17669 -90.0488 22.6708 174.06 22.6709 268.254 GPRESSURE: 6552000 132.083 16.3743 71.7904 -11.6267 -72.8733 32.9304 183.416 41.7763 319.221 PRESSAVG: 6552000 9.99033 6.02155 -22.5081 6.02147 -21.6574 -34.1051 -22.508 -34.1051 35.4331 GPRESSAVG: 6552000 9.47503 6.43613 -22.5846 5.47157 -21.3615 -33.7794 -22.8152 -34.6698 35.5909 TIMING: 6552000 CPU: 17178.9, 0.00257435/step Wall: 17178.9, 0.00257435/step, 2.46566 hours remaining, 208.683594 MB of memory in use. ENERGY: 6552000 624.3963 1862.1560 1841.6074 98.9972 -212953.6849 18305.9373 0.0000 0.0000 34478.6134 -155741.9772 298.4840 -190220.5906 -155645.6279 299.3372 88.5359 126.1436 560384.2275 7.9220 7.9015 LDB: ============= START OF LOAD BALANCING ============== 17182.9 LDB: ============== END OF LOAD BALANCING =============== 17182.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17182.9 LDB: ============= START OF LOAD BALANCING ============== 17183.2 LDB: Largest compute 5796 load 0.025014 is 20.9% of average load 0.119846 LDB: Average compute 0.001360 is 1.1% of average load 0.119846 LDB: TIME 17183.2 LOAD: AVG 0.119846 MAX 0.16736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17183.2 LOAD: AVG 0.119846 MAX 0.16736 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 17183.2 LOAD: AVG 0.119846 MAX 0.16736 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 17183.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17183.2 PRESSURE: 6553000 51.2943 -44.8831 -155.998 -44.8824 -257.88 -151.401 -155.998 -151.401 -55.4505 GPRESSURE: 6553000 84.2906 -90.1401 -175.591 -72.903 -230.55 -245.345 -159.067 -105.169 -6.64624 PRESSAVG: 6553000 -8.44022 -7.2049 -26.5229 -7.20489 -5.76736 1.23269 -26.5229 1.23272 16.282 GPRESSAVG: 6553000 -7.97839 -7.55846 -26.3618 -7.02978 -5.93822 1.62213 -26.0685 0.987852 16.23 TIMING: 6553000 CPU: 17181.5, 0.00258271/step Wall: 17181.5, 0.00258271/step, 2.47295 hours remaining, 208.589844 MB of memory in use. ENERGY: 6553000 633.0453 1871.4753 1824.1004 109.9612 -212966.3488 18144.4910 0.0000 0.0000 34693.9203 -155689.3553 300.3479 -190383.2756 -155593.8503 299.2406 -87.3453 -50.9687 563217.9811 0.6915 0.7711 PRESSURE: 6554000 40.3704 118.972 -58.5141 118.973 -88.6733 148.072 -58.5135 148.073 107.784 GPRESSURE: 6554000 39.0434 171.253 -107.463 84.6805 -37.9876 160.363 28.0307 143.298 151.501 PRESSAVG: 6554000 10.4556 -35.1612 20.8393 -35.1612 -16.956 0.342266 20.8393 0.342315 11.6324 GPRESSAVG: 6554000 10.4418 -34.6166 21.389 -35.2292 -17.0484 0.249621 20.6854 0.0330381 11.6325 TIMING: 6554000 CPU: 17184.1, 0.00257559/step Wall: 17184.1, 0.00257559/step, 2.46541 hours remaining, 208.589844 MB of memory in use. ENERGY: 6554000 617.7968 1879.1074 1823.3829 116.9032 -213349.4271 18385.5836 0.0000 0.0000 34614.5908 -155912.0626 299.6612 -190526.6533 -155820.2035 299.2402 19.8270 50.8521 563705.2712 1.7107 1.6753 PRESSURE: 6555000 -20.2305 -129.819 -101.416 -129.82 -48.7685 16.0279 -101.415 16.0283 85.5322 GPRESSURE: 6555000 32.8348 -171.723 -111.517 -140.621 16.686 -65.4635 -104.32 71.7092 55.1053 PRESSAVG: 6555000 19.9646 -29.408 0.428439 -29.4081 -18.3335 20.9994 0.428445 20.9994 4.20584 GPRESSAVG: 6555000 19.7411 -29.7341 0.22441 -29.5726 -18.2988 20.6705 0.329973 21.5008 4.39874 TIMING: 6555000 CPU: 17186.6, 0.00257962/step Wall: 17186.6, 0.00257962/step, 2.46855 hours remaining, 208.589844 MB of memory in use. ENERGY: 6555000 620.1608 1894.9309 1819.9093 105.7506 -213106.5166 18199.5044 0.0000 0.0000 34497.2547 -155969.0060 298.6454 -190466.2607 -155882.4269 298.5617 5.5111 34.8754 561197.2641 1.9456 1.9470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6555000 WRITING COORDINATES TO RESTART FILE AT STEP 6555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6556000 201.044 146.261 -158.932 146.262 45.2161 103.639 -158.933 103.64 17.7779 GPRESSURE: 6556000 246.874 71.8651 -194.913 158.431 50.8145 52.4473 -150.747 140.507 58.9408 PRESSAVG: 6556000 23.6876 -12.3116 -7.08201 -12.3116 -23.7442 -0.825058 -7.08196 -0.825091 23.1554 GPRESSAVG: 6556000 24.0445 -12.2531 -7.50721 -12.1804 -23.6063 -0.70064 -6.44577 -0.835898 22.9923 TIMING: 6556000 CPU: 17189.3, 0.00264787/step Wall: 17189.3, 0.00264787/step, 2.53313 hours remaining, 208.589844 MB of memory in use. ENERGY: 6556000 656.7315 1960.8253 1857.9511 116.4797 -213710.5333 18442.5212 0.0000 0.0000 34578.9862 -156097.0383 299.3529 -190676.0246 -156004.9446 298.9564 88.0125 118.8765 561440.7375 7.6996 7.8102 LDB: ============= START OF LOAD BALANCING ============== 17193.3 LDB: ============== END OF LOAD BALANCING =============== 17193.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17193.3 LDB: ============= START OF LOAD BALANCING ============== 17193.6 LDB: Largest compute 5796 load 0.026039 is 21.7% of average load 0.119797 LDB: Average compute 0.001361 is 1.1% of average load 0.119797 LDB: TIME 17193.6 LOAD: AVG 0.119797 MAX 0.165669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 17193.6 LOAD: AVG 0.119797 MAX 0.165669 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.457 MB LDB: TIME 17193.6 LOAD: AVG 0.119797 MAX 0.165669 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.457 MB LDB: ============== END OF LOAD BALANCING =============== 17193.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17193.6 PRESSURE: 6557000 -64.8541 73.8235 -54.6534 73.8229 11.611 -81.9996 -54.653 -81.9995 -262.198 GPRESSURE: 6557000 -35.2068 57.6919 -63.0622 0.318392 40.3298 -69.5507 -54.2225 -104.636 -217.416 PRESSAVG: 6557000 15.8231 12.0628 1.05273 12.0628 -3.92108 0.844719 1.05272 0.844686 10.9992 GPRESSAVG: 6557000 15.9264 12.0538 1.16384 12.3857 -3.9671 1.18508 1.13886 0.491712 11.2105 TIMING: 6557000 CPU: 17191.9, 0.00258569/step Wall: 17191.9, 0.00258569/step, 2.47292 hours remaining, 208.898438 MB of memory in use. ENERGY: 6557000 661.8620 1938.8997 1817.3628 119.1508 -213142.0029 17975.9891 0.0000 0.0000 34301.5762 -156327.1623 296.9514 -190628.7385 -156233.6384 297.6245 -105.1470 -70.7644 561483.8606 7.6337 7.7233 PRESSURE: 6558000 46.5338 -40.2288 -62.2484 -40.2287 52.9535 -88.2867 -62.249 -88.2886 244.774 GPRESSURE: 6558000 110.884 -41.742 30.8006 -107.368 79.4985 -77.5184 -131.078 -125.434 260.267 PRESSAVG: 6558000 -6.76615 10.7199 -9.19584 10.7199 -19.4955 9.76767 -9.19584 9.76764 15.185 GPRESSAVG: 6558000 -6.52272 11.0838 -8.81427 10.6079 -19.618 9.17832 -9.3218 10.4761 15.294 TIMING: 6558000 CPU: 17194.5, 0.00257591/step Wall: 17194.5, 0.00257591/step, 2.46285 hours remaining, 209.101562 MB of memory in use. ENERGY: 6558000 590.2036 1890.5332 1838.6940 97.3958 -212935.7485 18193.4205 0.0000 0.0000 34653.2983 -155672.2032 299.9963 -190325.5014 -155578.0882 298.2471 114.7537 150.2167 562527.1937 -3.6922 -3.6156 PRESSURE: 6559000 -283.945 -26.1043 61.3549 -26.1049 -365.158 -73.6399 61.3554 -73.6391 -154.934 GPRESSURE: 6559000 -187.949 13.7451 36.686 -45.3918 -351.239 -17.9616 153.314 -98.9675 -159.783 PRESSAVG: 6559000 -27.6159 -12.8565 15.25 -12.8565 28.6849 -1.81489 15.25 -1.8149 9.70229 GPRESSAVG: 6559000 -27.6535 -12.9509 15.0887 -13.1187 28.5495 -1.34159 15.1317 -2.13059 9.66668 TIMING: 6559000 CPU: 17197, 0.00257956/step Wall: 17197, 0.00257956/step, 2.46563 hours remaining, 209.101562 MB of memory in use. ENERGY: 6559000 643.4206 1950.2641 1810.0849 113.5231 -212380.6375 17743.9426 0.0000 0.0000 34385.0864 -155734.3158 297.6743 -190119.4022 -155635.4739 298.8754 -268.0124 -232.9906 562123.1793 3.5904 3.5209 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6560000 WRITING COORDINATES TO RESTART FILE AT STEP 6560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6560000 -196.2 8.27617 -25.981 8.27695 -98.6661 96.9366 -25.9814 96.936 112.39 GPRESSURE: 6560000 -192.355 61.7437 -31.8168 -76.0536 -48.8208 173.552 -110.912 6.79338 152.891 PRESSAVG: 6560000 -9.89406 14.2071 23.4213 14.2071 2.52063 1.41441 23.4212 1.41439 15.1073 GPRESSAVG: 6560000 -10.2487 13.8023 23.5468 14.5806 2.67314 1.10118 22.9772 1.65039 15.2746 TIMING: 6560000 CPU: 17199.7, 0.00269632/step Wall: 17199.7, 0.00269632/step, 2.57648 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6560000 650.0702 1942.5963 1801.0497 114.5568 -212429.7275 18056.0174 0.0000 0.0000 34583.8829 -155281.5542 299.3953 -189865.4371 -155186.1626 299.4711 -60.8255 -29.4282 562398.3683 2.5780 2.5664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6560000 LDB: ============= START OF LOAD BALANCING ============== 17203.8 LDB: ============== END OF LOAD BALANCING =============== 17203.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17203.8 LDB: ============= START OF LOAD BALANCING ============== 17204 LDB: Largest compute 5796 load 0.025687 is 21.4% of average load 0.119779 LDB: Average compute 0.001356 is 1.1% of average load 0.119779 LDB: TIME 17204 LOAD: AVG 0.119779 MAX 0.168136 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.969 MB LDB: TIME 17204 LOAD: AVG 0.119779 MAX 0.168136 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.172 MB LDB: TIME 17204 LOAD: AVG 0.119779 MAX 0.168136 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.172 MB LDB: ============== END OF LOAD BALANCING =============== 17204 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17204 PRESSURE: 6561000 -187.402 -86.2364 94.3162 -86.2375 11.7287 56.1198 94.3173 56.1191 305.005 GPRESSURE: 6561000 -93.6733 -140.728 73.5897 -95.7921 32.53 -35.1409 96.2777 154.698 285.942 PRESSAVG: 6561000 18.7498 31.036 17.6406 31.036 -12.9297 -0.917557 17.6405 -0.917531 -34.0304 GPRESSAVG: 6561000 18.9466 31.2983 17.631 30.9202 -12.7035 -0.558817 17.7873 -0.671954 -34.1422 TIMING: 6561000 CPU: 17202.3, 0.00259216/step Wall: 17202.3, 0.00259216/step, 2.47624 hours remaining, 208.359375 MB of memory in use. ENERGY: 6561000 620.3071 1925.8324 1801.2406 99.0780 -212606.8006 17980.9380 0.0000 0.0000 34747.3258 -155432.0787 300.8103 -190179.4045 -155333.0954 299.8525 43.1105 74.9329 561606.6052 -9.4034 -9.2997 PRESSURE: 6562000 2.01946 66.0814 33.4682 66.0823 31.7368 66.5876 33.4687 66.5865 57.0121 GPRESSURE: 6562000 83.9968 -37.4297 140.166 137.554 55.7116 121.425 -37.777 110.242 69.5092 PRESSAVG: 6562000 27.2898 10.573 -21.2745 10.573 3.66002 -9.64128 -21.2745 -9.64126 -7.25183 GPRESSAVG: 6562000 27.6019 10.715 -21.2294 10.1478 3.4454 -9.81986 -21.0995 -9.15212 -7.30675 TIMING: 6562000 CPU: 17204.9, 0.00257832/step Wall: 17204.9, 0.00257832/step, 2.4623 hours remaining, 208.359375 MB of memory in use. ENERGY: 6562000 619.7250 1891.3935 1823.9633 98.0008 -212659.1449 18088.0514 0.0000 0.0000 34567.9280 -155570.0828 299.2572 -190138.0109 -155468.6325 300.1009 30.2561 69.7392 562394.2497 7.8993 7.9135 PRESSURE: 6563000 69.2846 7.37156 88.8963 7.37146 -328.62 66.8984 88.8971 66.8999 83.9569 GPRESSURE: 6563000 114.793 35.9733 101.555 -15.9062 -288.664 111.943 31.011 61.4984 112.735 PRESSAVG: 6563000 1.97322 4.06685 16.3486 4.06686 26.7983 5.2082 16.3486 5.20816 -28.2446 GPRESSAVG: 6563000 2.19422 4.13435 16.5883 4.31336 26.5943 5.62958 16.3768 4.89975 -28.1085 TIMING: 6563000 CPU: 17207.5, 0.00258392/step Wall: 17207.5, 0.00258392/step, 2.46692 hours remaining, 208.359375 MB of memory in use. ENERGY: 6563000 654.0160 1846.4647 1809.9549 103.9444 -212960.3370 18153.3686 0.0000 0.0000 34608.8284 -155783.7599 299.6113 -190392.5884 -155689.3035 298.9279 -58.4595 -20.3784 560748.2381 0.1757 0.2267 PRESSURE: 6564000 -272.804 9.27256 114.322 9.2733 -372.802 -73.9518 114.323 -73.951 -136.957 GPRESSURE: 6564000 -244.389 43.1671 -0.952976 62.6954 -324.039 -114.507 221.268 -43.2759 -102.979 PRESSAVG: 6564000 15.514 -3.28043 29.332 -3.28043 -10.2461 6.39864 29.332 6.39863 -13.378 GPRESSAVG: 6564000 15.1274 -3.69976 29.3099 -3.3784 -9.97223 6.20848 29.0785 6.31375 -13.1756 TIMING: 6564000 CPU: 17210.1, 0.00257559/step Wall: 17210.1, 0.00257559/step, 2.45826 hours remaining, 208.359375 MB of memory in use. ENERGY: 6564000 700.3171 1908.5487 1813.4690 106.9660 -212943.4416 17957.3580 0.0000 0.0000 34569.0680 -155887.7148 299.2671 -190456.7829 -155786.9993 298.9424 -260.8544 -223.8023 562720.9849 -2.7034 -2.6734 LDB: ============= START OF LOAD BALANCING ============== 17214.1 LDB: ============== END OF LOAD BALANCING =============== 17214.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17214.1 LDB: ============= START OF LOAD BALANCING ============== 17214.3 LDB: Largest compute 5796 load 0.024532 is 20.5% of average load 0.119824 LDB: Average compute 0.001356 is 1.1% of average load 0.119824 LDB: TIME 17214.3 LOAD: AVG 0.119824 MAX 0.168241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.152 MB LDB: TIME 17214.3 LOAD: AVG 0.119824 MAX 0.168241 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.156 MB LDB: TIME 17214.3 LOAD: AVG 0.119824 MAX 0.168241 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.156 MB LDB: ============== END OF LOAD BALANCING =============== 17214.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17214.3 PRESSURE: 6565000 37.4538 217.567 -52.6252 217.566 53.0851 128.998 -52.6258 128.999 -212.332 GPRESSURE: 6565000 58.8436 288.647 -111.277 147.764 103.394 92.4998 -3.93607 88.7767 -182.333 PRESSAVG: 6565000 15.2497 7.65232 -3.31496 7.65235 -14.9014 21.5648 -3.31495 21.5649 -6.85029 GPRESSAVG: 6565000 15.2961 7.77065 -3.28212 7.71145 -14.7783 21.6334 -3.09186 21.5829 -6.94154 TIMING: 6565000 CPU: 17212.6, 0.00258826/step Wall: 17212.6, 0.00258826/step, 2.46963 hours remaining, 208.417969 MB of memory in use. ENERGY: 6565000 639.8704 1917.8374 1838.6833 111.2461 -212833.9125 18120.8858 0.0000 0.0000 34578.0113 -155627.3781 299.3445 -190205.3895 -155531.2929 299.1595 -40.5976 -6.6988 561535.6030 -2.1673 -2.1412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6565000 WRITING COORDINATES TO RESTART FILE AT STEP 6565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6566000 -235.342 -7.42069 -85.534 -7.42041 -96.6234 7.57811 -85.5345 7.57825 -160.084 GPRESSURE: 6566000 -222.337 -99.4039 -58.984 27.3323 -82.4244 40.8794 -128.239 -2.19927 -86.4317 PRESSAVG: 6566000 20.8471 25.9969 -20.4566 25.9969 13.8212 -22.5748 -20.4566 -22.5748 -30.1675 GPRESSAVG: 6566000 20.9295 26.259 -20.6679 25.7369 13.7867 -22.8792 -20.6964 -22.6581 -30.1465 TIMING: 6566000 CPU: 17215.2, 0.00259162/step Wall: 17215.2, 0.00259162/step, 2.47212 hours remaining, 208.417969 MB of memory in use. ENERGY: 6566000 663.9450 1927.1039 1838.4750 105.0432 -212983.5673 18028.3423 0.0000 0.0000 34502.6837 -155917.9741 298.6924 -190420.6578 -155828.6396 299.1238 -164.0164 -130.3977 561395.9584 1.5003 1.5232 PRESSURE: 6567000 177.131 79.0896 -149.091 79.0901 352.134 269.643 -149.091 269.643 28.6551 GPRESSURE: 6567000 221.22 166.297 -161.248 -28.2311 330.441 254.483 -102.138 187.49 101.646 PRESSAVG: 6567000 -33.8448 12.4352 -7.06843 12.4352 10.3524 21.5371 -7.06838 21.5371 12.7427 GPRESSAVG: 6567000 -33.843 12.2292 -7.08462 12.8734 10.0831 21.5831 -6.81084 22.1422 12.8526 TIMING: 6567000 CPU: 17217.8, 0.00257579/step Wall: 17217.8, 0.00257579/step, 2.4563 hours remaining, 208.417969 MB of memory in use. ENERGY: 6567000 644.6892 1863.9580 1867.3427 120.6230 -213518.8649 18448.2354 0.0000 0.0000 34462.4074 -156111.6093 298.3437 -190574.0167 -156019.5266 298.3677 185.9734 217.7691 560331.4230 -3.5832 -3.6358 PRESSURE: 6568000 -116.477 59.8882 5.20728 59.8865 45.7498 88.477 5.20681 88.4786 125.432 GPRESSURE: 6568000 -125.248 36.7321 65.5353 -0.848145 102.659 67.5397 32.8837 86.144 173.999 PRESSAVG: 6568000 2.84423 11.814 -18.7641 11.814 44.3077 2.65324 -18.7641 2.65326 -23.7641 GPRESSAVG: 6568000 2.7615 12.4112 -18.7104 11.6698 44.4197 2.85387 -19.0727 1.87855 -23.7071 TIMING: 6568000 CPU: 17220.4, 0.00257371/step Wall: 17220.4, 0.00257371/step, 2.45361 hours remaining, 208.417969 MB of memory in use. ENERGY: 6568000 632.7609 1888.0201 1830.6108 86.5222 -213214.6895 18221.2107 0.0000 0.0000 34334.3902 -156221.1746 297.2355 -190555.5648 -156127.0734 298.2002 18.2349 50.4701 560901.4418 7.7959 7.8247 LDB: ============= START OF LOAD BALANCING ============== 17224.4 LDB: ============== END OF LOAD BALANCING =============== 17224.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17224.4 LDB: ============= START OF LOAD BALANCING ============== 17224.7 LDB: Largest compute 5796 load 0.025066 is 20.9% of average load 0.119724 LDB: Average compute 0.001355 is 1.1% of average load 0.119724 LDB: TIME 17224.7 LOAD: AVG 0.119724 MAX 0.171139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.645 MB LDB: TIME 17224.7 LOAD: AVG 0.119724 MAX 0.171139 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: TIME 17224.7 LOAD: AVG 0.119724 MAX 0.171139 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: ============== END OF LOAD BALANCING =============== 17224.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17224.7 PRESSURE: 6569000 -150.09 -29.3157 -53.5411 -29.3165 -90.2531 -35.6216 -53.541 -35.6216 56.155 GPRESSURE: 6569000 -151.26 -125.317 -78.9306 76.5106 -51.5956 -29.7353 -32.3947 -41.1316 108.844 PRESSAVG: 6569000 13.3438 25.6541 4.80162 25.6541 -3.29889 -6.61843 4.8016 -6.61846 -16.4499 GPRESSAVG: 6569000 13.2383 25.3356 4.87413 25.6028 -3.29968 -6.94445 5.02267 -5.9931 -16.3272 TIMING: 6569000 CPU: 17223, 0.00258305/step Wall: 17223, 0.00258305/step, 2.46179 hours remaining, 209.613281 MB of memory in use. ENERGY: 6569000 697.0207 1883.8083 1839.1865 120.5224 -212900.5177 18144.0153 0.0000 0.0000 34288.0883 -155927.8762 296.8346 -190215.9645 -155834.0453 297.6464 -61.3959 -31.3371 563359.5643 -2.1350 -2.1295 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6570000 WRITING COORDINATES TO RESTART FILE AT STEP 6570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6570000 -505.04 -82.7513 -3.32509 -82.7525 209.805 35.8047 -3.32612 35.8039 -233.57 GPRESSURE: 6570000 -432.416 -10.7487 53.9015 -77.3033 202.408 -3.56311 77.7934 10.5453 -202.714 PRESSAVG: 6570000 -7.92284 -4.86487 26.6121 -4.86489 -9.8326 -18.54 26.612 -18.54 33.4719 GPRESSAVG: 6570000 -7.68175 -4.91965 27.1433 -4.76285 -9.70516 -18.3599 26.2874 -18.6773 33.2095 TIMING: 6570000 CPU: 17225.6, 0.00266143/step Wall: 17225.6, 0.00266143/step, 2.53575 hours remaining, 209.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6570000 620.1945 1946.7067 1842.2042 126.0332 -212726.0554 17891.0700 0.0000 0.0000 34458.5154 -155841.3315 298.3100 -190299.8469 -155745.2950 299.1269 -176.2684 -144.2406 562313.7583 5.2388 5.2742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6570000 PRESSURE: 6571000 -133.629 14.2369 72.9281 14.2363 -322.375 91.0407 72.9285 91.0403 -213.558 GPRESSURE: 6571000 -65.6958 43.7277 14.4814 36.1214 -346.403 75.8793 174.438 120.028 -174.959 PRESSAVG: 6571000 -5.95309 -27.223 4.73466 -27.223 -32.7885 -3.56984 4.73468 -3.56984 24.7557 GPRESSAVG: 6571000 -5.6824 -26.9328 4.49465 -27.2717 -33.0968 -4.0694 5.01453 -2.84854 24.6672 TIMING: 6571000 CPU: 17228.2, 0.00257029/step Wall: 17228.2, 0.00257029/step, 2.4482 hours remaining, 209.816406 MB of memory in use. ENERGY: 6571000 650.7694 1877.8389 1855.6806 95.6723 -212652.6399 17884.6746 0.0000 0.0000 34556.6641 -155731.3400 299.1597 -190288.0041 -155638.1205 299.1349 -223.1875 -195.6860 562597.4181 -4.6620 -4.7040 PRESSURE: 6572000 86.0745 -79.4483 53.9852 -79.4487 -29.9721 -76.3123 53.9862 -76.3128 -35.9667 GPRESSURE: 6572000 77.6183 -138.164 45.9566 -92.3877 71.9537 -1.02273 25.1448 -46.4522 -35.6371 PRESSAVG: 6572000 -25.8845 -4.74423 -3.61295 -4.74426 -6.53244 6.30386 -3.61295 6.3038 46.9304 GPRESSAVG: 6572000 -25.7714 -5.01975 -3.74427 -4.83686 -6.25079 6.59517 -3.91414 5.87312 46.7357 TIMING: 6572000 CPU: 17230.8, 0.00256958/step Wall: 17230.8, 0.00256958/step, 2.44681 hours remaining, 209.816406 MB of memory in use. ENERGY: 6572000 646.1974 1867.3672 1821.2006 104.0599 -213221.3965 18316.9916 0.0000 0.0000 34784.0046 -155681.5753 301.1278 -190465.5798 -155584.9594 299.1580 6.7119 37.9783 562359.3872 4.8378 4.9045 LDB: ============= START OF LOAD BALANCING ============== 17234.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17234.8 LDB: =============== DONE WITH MIGRATION ================ 17234.8 LDB: ============= START OF LOAD BALANCING ============== 17235.1 LDB: Largest compute 5796 load 0.024773 is 20.7% of average load 0.119759 LDB: Average compute 0.001358 is 1.1% of average load 0.119759 LDB: TIME 17235.1 LOAD: AVG 0.119759 MAX 0.1698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 17235.1 LOAD: AVG 0.119759 MAX 0.1698 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: TIME 17235.1 LOAD: AVG 0.119759 MAX 0.1698 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: ============== END OF LOAD BALANCING =============== 17235.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17235.1 PRESSURE: 6573000 -41.8045 -76.7209 -64.4833 -76.7203 22.767 84.8183 -64.483 84.8198 -84.0311 GPRESSURE: 6573000 96.9359 -57.0816 38.0417 -51.6972 15.9371 68.7512 -84.578 111.56 -110.734 PRESSAVG: 6573000 26.5301 3.72548 -26.0685 3.72548 -16.2024 -17.7087 -26.0685 -17.7087 -5.72464 GPRESSAVG: 6573000 26.4971 3.38186 -25.7701 3.66267 -16.2986 -17.6223 -26.0949 -17.7807 -5.48418 TIMING: 6573000 CPU: 17233.4, 0.00258976/step Wall: 17233.4, 0.00258976/step, 2.46531 hours remaining, 208.078125 MB of memory in use. ENERGY: 6573000 625.3351 1882.0524 1826.4975 94.2535 -212964.6657 18085.5775 0.0000 0.0000 34517.3594 -155933.5904 298.8194 -190450.9498 -155837.4643 298.3721 -34.3562 0.7129 562040.3539 1.5344 1.5714 PRESSURE: 6574000 -57.9939 80.4551 4.44984 80.4549 -116.722 -150.88 4.44947 -150.879 -376.594 GPRESSURE: 6574000 -26.1055 76.7234 -72.5955 146.267 -148.156 -166.835 37.413 -88.8862 -268.508 PRESSAVG: 6574000 15.8027 -9.35816 3.48695 -9.35818 -4.14727 18.6744 3.48695 18.6744 -3.32758 GPRESSAVG: 6574000 15.7623 -9.48497 3.31916 -8.8665 -3.82285 18.9293 3.71419 18.3678 -3.7621 TIMING: 6574000 CPU: 17235.9, 0.00256707/step Wall: 17235.9, 0.00256707/step, 2.443 hours remaining, 208.078125 MB of memory in use. ENERGY: 6574000 674.2701 1875.3421 1830.7727 108.7432 -212913.8132 17941.7742 0.0000 0.0000 34761.8217 -155721.0893 300.9358 -190482.9109 -155625.1445 299.0687 -183.7701 -147.5900 561160.7985 2.7760 2.7258 PRESSURE: 6575000 -11.2583 58.2727 -215.183 58.2732 58.6049 64.8127 -215.183 64.8137 -38.9322 GPRESSURE: 6575000 -12.874 7.51714 -234.374 123.164 88.8885 115.914 -56.2012 73.6414 31.697 PRESSAVG: 6575000 -29.8869 -29.0655 2.25196 -29.0654 16.177 -10.3253 2.25192 -10.3253 22.3454 GPRESSAVG: 6575000 -30.0863 -28.5762 2.38183 -29.391 15.9966 -10.5627 1.97821 -10.3454 22.5084 TIMING: 6575000 CPU: 17238.5, 0.00256779/step Wall: 17238.5, 0.00256779/step, 2.44297 hours remaining, 208.113281 MB of memory in use. ENERGY: 6575000 634.7029 1905.9182 1858.2871 112.6576 -212931.8624 18278.5810 0.0000 0.0000 34230.8801 -155910.8356 296.3394 -190141.7157 -155819.7358 299.0727 2.8048 35.9038 563304.9033 2.8785 2.8063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6575000 WRITING COORDINATES TO RESTART FILE AT STEP 6575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6576000 250.313 -52.2669 -8.00502 -52.2665 151.418 79.7165 -8.00457 79.7174 181.84 GPRESSURE: 6576000 340.247 15.2457 10.8485 -17.1629 180.192 73.6483 -100.728 111.091 177.105 PRESSAVG: 6576000 29.3673 -0.738042 -5.76875 -0.738055 8.08244 9.30224 -5.76874 9.30223 -23.9668 GPRESSAVG: 6576000 29.2616 -0.842494 -6.35854 -0.772198 8.20866 8.86153 -6.00721 9.82356 -24.1768 TIMING: 6576000 CPU: 17241.1, 0.00258773/step Wall: 17241.1, 0.00258773/step, 2.46122 hours remaining, 208.113281 MB of memory in use. ENERGY: 6576000 638.3978 1857.2339 1823.7912 110.9012 -213286.7593 18548.9506 0.0000 0.0000 34531.9902 -155775.4945 298.9461 -190307.4847 -155677.6972 299.2513 194.5238 232.5147 561098.4882 4.4943 4.4312 LDB: ============= START OF LOAD BALANCING ============== 17245.1 LDB: ============== END OF LOAD BALANCING =============== 17245.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17245.1 LDB: ============= START OF LOAD BALANCING ============== 17245.4 LDB: Largest compute 5796 load 0.024994 is 20.8% of average load 0.119898 LDB: Average compute 0.001361 is 1.1% of average load 0.119898 LDB: TIME 17245.4 LOAD: AVG 0.119898 MAX 0.170559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17245.4 LOAD: AVG 0.119898 MAX 0.170559 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 17245.4 LOAD: AVG 0.119898 MAX 0.170559 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 17245.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17245.4 PRESSURE: 6577000 -49.376 116.289 3.4724 116.289 27.4201 1.24898 3.47247 1.24968 1.15949 GPRESSURE: 6577000 13.8479 96.753 -92.149 141.148 25.9197 38.1459 60.9633 -63.4916 37.8726 PRESSAVG: 6577000 -7.57471 -5.86587 -53.2535 -5.86588 21.4754 -3.04289 -53.2534 -3.04292 -9.66353 GPRESSAVG: 6577000 -7.35364 -5.75858 -52.5632 -5.84777 21.3141 -2.69573 -53.1617 -3.19604 -9.72228 TIMING: 6577000 CPU: 17243.7, 0.00259145/step Wall: 17243.7, 0.00259145/step, 2.46404 hours remaining, 209.101562 MB of memory in use. ENERGY: 6577000 671.6409 1880.1475 1786.4292 89.6123 -212758.9741 18094.5403 0.0000 0.0000 34494.2362 -155742.3677 298.6193 -190236.6039 -155656.0549 299.0947 -6.9321 25.8800 561987.6936 1.4124 1.4127 PRESSURE: 6578000 61.9661 -72.6623 -82.6681 -72.6625 -40.9286 30.0756 -82.6673 30.078 82.6899 GPRESSURE: 6578000 174.137 -14.0992 -57.7425 -144.513 -50.4408 49.8277 -89.4223 -34.9727 74.8155 PRESSAVG: 6578000 -26.5101 21.6483 -22.1023 21.6483 -5.64687 21.0029 -22.1022 21.0029 63.3855 GPRESSAVG: 6578000 -26.7081 21.8543 -22.932 21.1037 -5.64379 21.2205 -21.7546 21.2685 63.4691 TIMING: 6578000 CPU: 17246.3, 0.0025779/step Wall: 17246.3, 0.0025779/step, 2.45044 hours remaining, 209.101562 MB of memory in use. ENERGY: 6578000 660.2852 1861.9009 1819.6215 110.1582 -212944.5356 18148.5147 0.0000 0.0000 34511.0779 -155832.9773 298.7651 -190344.0552 -155741.2396 299.2484 34.5758 66.1705 560756.3576 10.4095 10.3724 PRESSURE: 6579000 37.3723 1.91681 -60.1154 1.91635 -85.1872 78.9586 -60.1162 78.9578 120.386 GPRESSURE: 6579000 38.4494 33.8065 27.7049 -8.83432 -52.1545 -0.957206 -83.122 162.405 181.375 PRESSAVG: 6579000 -32.267 -1.01277 -26.0015 -1.01276 11.9377 -10.7451 -26.0015 -10.7452 12.7242 GPRESSAVG: 6579000 -32.3923 -1.38202 -25.2938 -0.867838 12.1448 -10.7633 -26.1751 -11.167 12.6452 TIMING: 6579000 CPU: 17248.8, 0.00257624/step Wall: 17248.8, 0.00257624/step, 2.44814 hours remaining, 209.101562 MB of memory in use. ENERGY: 6579000 642.5202 1889.8667 1804.6658 104.0535 -213409.8151 18331.7296 0.0000 0.0000 34710.8155 -155926.1639 300.4942 -190636.9793 -155833.7159 298.7148 24.1904 55.8899 560974.4898 -2.5350 -2.5341 PRESSURE: 6580000 12.3698 -166.834 138.181 -166.835 7.80503 -41.4008 138.181 -41.4003 77.8926 GPRESSURE: 6580000 47.8131 -205.686 220.449 -164.145 38.3994 -40.8037 56.5958 6.37761 105.887 PRESSAVG: 6580000 28.6793 -7.1047 9.88034 -7.10472 -7.44209 -7.34796 9.88038 -7.34792 -15.799 GPRESSAVG: 6580000 28.9821 -7.35515 9.73197 -6.95582 -7.59211 -7.47391 10.1176 -7.40302 -15.8114 TIMING: 6580000 CPU: 17251.4, 0.00258149/step Wall: 17251.4, 0.00258149/step, 2.45242 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6580000 621.4161 1858.0333 1854.9821 110.8533 -213340.2436 18334.8288 0.0000 0.0000 34755.0941 -155805.0359 300.8775 -190560.1300 -155710.9180 299.1691 32.6892 64.0331 560847.4514 1.8127 1.8595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6580000 WRITING COORDINATES TO RESTART FILE AT STEP 6580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17255.5 LDB: ============== END OF LOAD BALANCING =============== 17255.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17255.5 LDB: ============= START OF LOAD BALANCING ============== 17255.7 LDB: Largest compute 5796 load 0.025636 is 21.4% of average load 0.119725 LDB: Average compute 0.001365 is 1.1% of average load 0.119725 LDB: TIME 17255.7 LOAD: AVG 0.119725 MAX 0.168203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 17255.7 LOAD: AVG 0.119725 MAX 0.168203 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 17255.7 LOAD: AVG 0.119725 MAX 0.168203 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17255.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17255.7 PRESSURE: 6581000 -24.7294 -27.7534 -71.8501 -27.7556 28.7632 44.1474 -71.8501 44.1483 -120.032 GPRESSURE: 6581000 -22.7157 12.8494 13.9233 26.1912 78.4719 23.046 -98.8543 23.2517 -78.2216 PRESSAVG: 6581000 -14.3567 8.60677 -35.5593 8.60678 24.0029 -8.49981 -35.5593 -8.49979 -3.51651 GPRESSAVG: 6581000 -14.4848 8.3936 -35.2042 8.55615 24.1362 -8.6963 -35.8229 -8.58661 -3.53372 TIMING: 6581000 CPU: 17254, 0.0026086/step Wall: 17254, 0.0026086/step, 2.47745 hours remaining, 209.871094 MB of memory in use. ENERGY: 6581000 626.1292 1904.8354 1817.3765 110.5170 -212833.4689 18099.3938 0.0000 0.0000 34605.6561 -155669.5609 299.5838 -190275.2170 -155575.7173 299.1707 -38.6661 -7.4885 561301.0250 2.0432 2.0392 PRESSURE: 6582000 -87.2957 157.743 18.4123 157.744 97.7877 -2.7174 18.4118 -2.71851 12.3968 GPRESSURE: 6582000 -25.8553 110.985 32.0334 83.6637 167.84 -97.3332 58.738 -17.1204 -11.5494 PRESSAVG: 6582000 12.9658 -2.95838 -8.33838 -2.95835 19.7407 11.3884 -8.33839 11.3885 -28.2172 GPRESSAVG: 6582000 13.1534 -3.04511 -8.96057 -2.84517 19.7837 11.7273 -8.01656 11.1189 -28.2235 TIMING: 6582000 CPU: 17256.6, 0.00258306/step Wall: 17256.6, 0.00258306/step, 2.45247 hours remaining, 209.941406 MB of memory in use. ENERGY: 6582000 621.3643 1884.6516 1819.1048 95.6077 -212832.1332 18256.2668 0.0000 0.0000 34706.4952 -155448.6428 300.4568 -190155.1380 -155361.3516 299.4176 7.6296 43.4783 563255.6446 1.4964 1.5712 PRESSURE: 6583000 -226.44 154.985 -43.3003 154.984 -191.795 -83.7616 -43.3009 -83.7608 -75.5919 GPRESSURE: 6583000 -154.616 134.186 -41.3175 242.515 -148.422 -168.453 -58.6499 -69.7948 -83.7877 PRESSAVG: 6583000 10.0744 36.4987 11.1892 36.4988 1.03226 -3.26099 11.1892 -3.26096 -10.3943 GPRESSAVG: 6583000 9.77932 36.3598 11.2371 36.7267 1.25885 -3.64022 11.3181 -2.90131 -10.4132 TIMING: 6583000 CPU: 17259.2, 0.00257846/step Wall: 17259.2, 0.00257846/step, 2.44739 hours remaining, 209.941406 MB of memory in use. ENERGY: 6583000 675.5122 1946.4048 1828.8945 106.2043 -212713.5995 18141.4267 0.0000 0.0000 34498.0497 -155517.1071 298.6523 -190015.1569 -155428.0041 299.6461 -164.6091 -128.9422 562743.6234 0.2374 0.2083 PRESSURE: 6584000 -8.77166 127.815 -8.98237 127.814 48.803 -78.23 -8.98203 -78.2298 130.597 GPRESSURE: 6584000 105.88 124.886 40.0027 101.347 84.3665 -64.1728 -39.4589 -101.277 72.5088 PRESSAVG: 6584000 -18.1164 -9.79624 -10.3267 -9.79622 23.4274 -11.8901 -10.3267 -11.8901 -9.63122 GPRESSAVG: 6584000 -17.8961 -9.67741 -9.96332 -10.1688 23.2355 -11.8193 -11.001 -12.5033 -9.78723 TIMING: 6584000 CPU: 17261.8, 0.00257668/step Wall: 17261.8, 0.00257668/step, 2.44499 hours remaining, 209.941406 MB of memory in use. ENERGY: 6584000 649.1112 1869.2106 1830.4186 112.5273 -212842.5303 18210.3233 0.0000 0.0000 34371.9441 -155798.9952 297.5606 -190170.9393 -155709.5237 299.0299 56.8762 87.5851 562764.4210 -1.4401 -1.4826 LDB: ============= START OF LOAD BALANCING ============== 17265.8 LDB: ============== END OF LOAD BALANCING =============== 17265.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17265.8 LDB: ============= START OF LOAD BALANCING ============== 17266 LDB: Largest compute 5796 load 0.025546 is 21.3% of average load 0.119706 LDB: Average compute 0.001366 is 1.1% of average load 0.119706 LDB: TIME 17266 LOAD: AVG 0.119706 MAX 0.165572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 17266 LOAD: AVG 0.119706 MAX 0.165572 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 17266 LOAD: AVG 0.119706 MAX 0.165572 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17266 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17266.1 PRESSURE: 6585000 164.113 -209.771 -19.384 -209.772 9.17289 -16.6112 -19.3848 -16.6115 134.941 GPRESSURE: 6585000 199.051 -174.663 -46.2146 -168.239 50.8347 48.4982 50.2394 -66.2518 168.502 PRESSAVG: 6585000 -24.0533 -14.5492 9.83377 -14.5492 15.1286 -3.9782 9.83377 -3.97817 9.61361 GPRESSAVG: 6585000 -23.9839 -14.7711 9.76173 -14.4433 15.2656 -3.57084 10.3583 -3.47402 9.22801 TIMING: 6585000 CPU: 17264.4, 0.00259032/step Wall: 17264.4, 0.00259032/step, 2.45721 hours remaining, 208.183594 MB of memory in use. ENERGY: 6585000 694.1382 1901.6509 1830.9105 118.5322 -213589.6096 18468.2088 0.0000 0.0000 34673.0573 -155903.1117 300.1673 -190576.1690 -155812.9255 298.4827 102.7423 139.4627 560709.4437 0.2297 0.1699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6585000 WRITING COORDINATES TO RESTART FILE AT STEP 6585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6586000 42.8256 24.5957 76.313 24.5951 -61.3508 -105.768 76.3138 -105.771 -3.26868 GPRESSURE: 6586000 82.8259 -2.0517 94.8225 36.8194 -37.7394 -108.657 13.6753 -87.9043 30.0858 PRESSAVG: 6586000 -0.0491502 3.24483 -24.383 3.24479 2.71221 -26.5135 -24.3831 -26.5135 -6.5237 GPRESSAVG: 6586000 -0.247984 3.45476 -24.4187 2.9744 2.60892 -26.6622 -24.9029 -26.7468 -6.26872 TIMING: 6586000 CPU: 17268.9, 0.00454294/step Wall: 17268.9, 0.00454294/step, 4.30822 hours remaining, 208.386719 MB of memory in use. ENERGY: 6586000 632.9634 1941.3589 1830.9628 105.3559 -213036.6286 18171.5010 0.0000 0.0000 34561.7146 -155792.7720 299.2034 -190354.4866 -155694.3415 298.8714 -7.2646 25.0574 561758.4871 -1.2869 -1.3026 PRESSURE: 6587000 155.174 -52.0168 92.6643 -52.0164 93.5375 33.0936 92.6637 33.0939 37.3699 GPRESSURE: 6587000 151.617 -99.918 39.9277 -89.5465 161.882 33.2959 141.782 18.3271 73.4473 PRESSAVG: 6587000 -2.74352 -30.3672 18.598 -30.3672 8.59483 -11.7183 18.598 -11.7183 4.9151 GPRESSAVG: 6587000 -2.50574 -30.6796 18.4107 -30.1557 8.54216 -12.3577 18.6996 -11.6729 5.06486 TIMING: 6587000 CPU: 17271.5, 0.00257358/step Wall: 17271.5, 0.00257358/step, 2.4399 hours remaining, 208.386719 MB of memory in use. ENERGY: 6587000 615.1309 1880.1805 1839.6939 102.9851 -213258.7200 18185.4672 0.0000 0.0000 34546.6861 -156088.5763 299.0733 -190635.2624 -155991.9734 298.8839 95.3604 128.9821 559927.0930 3.5888 3.7004 PRESSURE: 6588000 -267.085 102.404 63.2947 102.401 -253.166 10.8946 63.2946 10.8949 -40.3025 GPRESSURE: 6588000 -234.125 82.5658 16.4188 75.7131 -198.301 -96.1497 89.9648 68.131 -35.7311 PRESSAVG: 6588000 -9.23882 1.24295 -31.9435 1.24299 20.1306 -18.203 -31.9435 -18.203 -7.31469 GPRESSAVG: 6588000 -9.18268 1.87489 -32.1346 0.471642 20.2011 -18.2325 -31.7773 -17.858 -7.48591 TIMING: 6588000 CPU: 17274, 0.00257474/step Wall: 17274, 0.00257474/step, 2.44028 hours remaining, 208.386719 MB of memory in use. ENERGY: 6588000 623.4066 1924.3825 1802.3199 102.4328 -212547.3757 17850.1370 0.0000 0.0000 34521.4739 -155723.2229 298.8551 -190244.6968 -155623.9984 299.0514 -186.8510 -156.0522 563735.7623 1.1924 1.1775 LDB: ============= START OF LOAD BALANCING ============== 17278.1 LDB: ============== END OF LOAD BALANCING =============== 17278.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17278.1 LDB: ============= START OF LOAD BALANCING ============== 17278.3 LDB: Largest compute 5796 load 0.025365 is 21.2% of average load 0.119716 LDB: Average compute 0.001366 is 1.1% of average load 0.119716 LDB: TIME 17278.3 LOAD: AVG 0.119716 MAX 0.168721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.18 MB LDB: TIME 17278.3 LOAD: AVG 0.119716 MAX 0.168721 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 17278.3 LOAD: AVG 0.119716 MAX 0.168721 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17278.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17278.3 PRESSURE: 6589000 99.475 19.8342 -18.5454 19.8344 -1.82133 101.509 -18.5452 101.509 153.104 GPRESSURE: 6589000 126.737 22.3358 -104.502 23.4751 10.5114 149.686 -34.6952 101.271 211.672 PRESSAVG: 6589000 16.565 0.333722 30.0265 0.333679 -13.2554 0.387621 30.0265 0.387636 -2.87292 GPRESSAVG: 6589000 16.4436 0.106308 30.1923 0.904267 -13.2653 0.863878 29.7439 0.0285559 -2.86838 TIMING: 6589000 CPU: 17276.6, 0.00258895/step Wall: 17276.6, 0.00258895/step, 2.45303 hours remaining, 210.500000 MB of memory in use. ENERGY: 6589000 645.5457 1887.5042 1845.9987 110.5219 -213122.2368 18416.6451 0.0000 0.0000 34808.1905 -155407.8306 301.3372 -190216.0212 -155314.0468 299.4148 83.5858 116.3068 562429.6829 0.1456 0.1033 PRESSURE: 6590000 86.213 -42.6114 29.0041 -42.6115 -223.111 -0.72176 29.0033 -0.722197 -156.605 GPRESSURE: 6590000 144.327 -21.3207 -11.0364 -56.9458 -203.563 -56.8628 49.1554 2.81953 -138.754 PRESSAVG: 6590000 17.8767 26.8923 -30.7233 26.8924 -48.736 -5.3165 -30.7233 -5.3165 29.0267 GPRESSAVG: 6590000 18.0742 26.6981 -30.7594 26.5511 -48.8094 -5.76262 -30.9167 -4.88722 28.9798 TIMING: 6590000 CPU: 17279.2, 0.00258092/step Wall: 17279.2, 0.00258092/step, 2.4447 hours remaining, 210.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6590000 647.9259 1888.9460 1808.6360 100.1927 -212309.4118 17937.0077 0.0000 0.0000 34581.1480 -155345.5555 299.3717 -189926.7036 -155251.4578 300.7225 -97.8341 -65.9966 562543.5312 -0.6109 -0.5852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6590000 WRITING COORDINATES TO RESTART FILE AT STEP 6590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6591000 -183.93 45.3652 45.2624 45.3644 -130.331 34.388 45.262 34.3878 226.682 GPRESSURE: 6591000 -149.309 21.8794 102.423 -28.4889 -28.892 -28.2371 -91.3006 64.8165 192.176 PRESSAVG: 6591000 22.3052 8.97862 -15.7932 8.97862 -22.028 1.30928 -15.7932 1.30927 -18.817 GPRESSAVG: 6591000 21.9492 8.76234 -15.9647 8.68939 -21.859 1.29795 -15.6055 1.72228 -18.6458 TIMING: 6591000 CPU: 17281.8, 0.00259954/step Wall: 17281.8, 0.00259954/step, 2.46162 hours remaining, 210.570312 MB of memory in use. ENERGY: 6591000 614.5738 1935.1387 1808.0735 100.1902 -212853.8879 17997.3394 0.0000 0.0000 34499.0634 -155899.5088 298.6610 -190398.5723 -155804.6926 299.2564 -29.1931 4.6585 561725.3347 -6.1799 -6.1852 PRESSURE: 6592000 88.2541 180.625 -137.08 180.625 -94.5098 -54.2769 -137.079 -54.2759 -124.891 GPRESSURE: 6592000 120.688 108.712 -120.582 167.517 -14.8103 -47.0412 -183.238 -99.7113 -134.251 PRESSAVG: 6592000 40.266 15.7478 -21.187 15.7478 8.33039 1.36348 -21.1871 1.3635 -40.7925 GPRESSAVG: 6592000 40.2551 16.0269 -20.7511 16.2318 8.50576 1.68959 -21.6131 1.09652 -41.0999 TIMING: 6592000 CPU: 17284.4, 0.00257392/step Wall: 17284.4, 0.00257392/step, 2.43665 hours remaining, 210.570312 MB of memory in use. ENERGY: 6592000 633.4888 1938.9082 1817.4836 117.8861 -212813.1155 18049.8554 0.0000 0.0000 34345.8072 -155909.6862 297.3343 -190255.4934 -155811.4611 298.6765 -43.7157 -9.4580 560654.4378 2.6013 2.5537 LDB: ============= START OF LOAD BALANCING ============== 17288.4 LDB: ============== END OF LOAD BALANCING =============== 17288.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17288.4 LDB: ============= START OF LOAD BALANCING ============== 17288.7 LDB: Largest compute 5796 load 0.024763 is 20.7% of average load 0.119741 LDB: Average compute 0.001361 is 1.1% of average load 0.119741 LDB: TIME 17288.7 LOAD: AVG 0.119741 MAX 0.167811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.496 MB LDB: TIME 17288.7 LOAD: AVG 0.119741 MAX 0.167811 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: TIME 17288.7 LOAD: AVG 0.119741 MAX 0.167811 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17288.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17288.7 PRESSURE: 6593000 139.685 191.028 15.6672 191.029 102.083 -149.32 15.6677 -149.319 -38.9276 GPRESSURE: 6593000 122.652 219.964 -14.2657 63.302 146.169 -82.6264 -4.37266 -153.867 32.3914 PRESSAVG: 6593000 25.8429 -0.563926 -37.5808 -0.563922 5.29954 -5.56013 -37.5808 -5.56012 -37.2712 GPRESSAVG: 6593000 25.8465 -0.460855 -37.8026 -0.643946 5.1556 -5.90154 -37.3689 -5.48728 -37.1609 TIMING: 6593000 CPU: 17287, 0.00258773/step Wall: 17287, 0.00258773/step, 2.449 hours remaining, 209.410156 MB of memory in use. ENERGY: 6593000 631.7172 1919.1220 1795.5236 106.3721 -212935.4611 18148.3445 0.0000 0.0000 34730.4159 -155603.9658 300.6639 -190334.3817 -155513.4870 299.7474 67.6134 100.4041 561158.7462 -2.0429 -2.0529 PRESSURE: 6594000 -66.5533 -5.62341 43.8207 -5.62427 -159.196 -50.9458 43.8216 -50.9462 -71.0591 GPRESSURE: 6594000 -90.8973 -23.8127 65.5595 32.6555 -88.7705 -102.542 16.5615 -8.20668 -25.9448 PRESSAVG: 6594000 -14.3917 -8.96409 -7.84914 -8.96404 -30.7017 -12.8335 -7.8491 -12.8335 32.2588 GPRESSAVG: 6594000 -14.5144 -8.9597 -8.30377 -9.01971 -30.7166 -13.0734 -7.57933 -12.6478 32.3418 TIMING: 6594000 CPU: 17289.5, 0.00257107/step Wall: 17289.5, 0.00257107/step, 2.43252 hours remaining, 209.613281 MB of memory in use. ENERGY: 6594000 624.4435 1898.1735 1825.2159 108.8593 -212972.4540 18118.1627 0.0000 0.0000 34348.7358 -156048.8633 297.3596 -190397.5991 -155953.0883 299.1256 -98.9360 -68.5375 562575.7466 -4.2782 -4.2964 PRESSURE: 6595000 25.0157 57.2557 -68.0566 57.2561 -194.079 -228.787 -68.0569 -228.787 -80.6782 GPRESSURE: 6595000 84.4265 119.898 -153.135 -14.8578 -167.75 -220.408 -31.9928 -231.104 -77.33 PRESSAVG: 6595000 41.2094 -10.6805 -4.19084 -10.6805 -15.4387 -1.22288 -4.19086 -1.22286 -27.9146 GPRESSAVG: 6595000 41.4015 -10.5416 -3.80307 -10.6214 -15.5105 -1.18546 -4.2542 -1.1261 -27.872 TIMING: 6595000 CPU: 17292.1, 0.00257816/step Wall: 17292.1, 0.00257816/step, 2.43851 hours remaining, 209.613281 MB of memory in use. ENERGY: 6595000 620.9800 1963.8487 1826.0143 108.9969 -212749.9077 18039.0474 0.0000 0.0000 34460.8779 -155730.1424 298.3305 -190191.0203 -155636.7332 298.5515 -83.2472 -53.5512 563957.3046 -0.7146 -0.6603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6595000 WRITING COORDINATES TO RESTART FILE AT STEP 6595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6596000 69.8403 -82.8006 -14.9791 -82.7999 -97.7988 -153.331 -14.9793 -153.33 12.7604 GPRESSURE: 6596000 117.964 -55.6664 17.8499 -61.2863 -20.3588 -144.172 -35.532 -166.69 -4.99419 PRESSAVG: 6596000 -9.04338 -19.6644 -21.528 -19.6643 18.0717 22.1691 -21.528 22.1691 -7.52393 GPRESSAVG: 6596000 -9.12281 -20.2713 -21.6021 -18.9505 17.9933 22.4113 -21.6092 22.189 -7.52317 TIMING: 6596000 CPU: 17294.7, 0.00259987/step Wall: 17294.7, 0.00259987/step, 2.45832 hours remaining, 209.613281 MB of memory in use. ENERGY: 6596000 658.1995 1864.3543 1808.2048 118.1375 -212821.2921 18209.3708 0.0000 0.0000 34346.5859 -155816.4392 297.3410 -190163.0251 -155723.5361 299.0540 -5.0661 30.8705 562122.7303 0.5015 0.4491 LDB: ============= START OF LOAD BALANCING ============== 17298.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17298.7 LDB: =============== DONE WITH MIGRATION ================ 17298.7 LDB: ============= START OF LOAD BALANCING ============== 17299 LDB: Largest compute 5796 load 0.023997 is 20.0% of average load 0.119850 LDB: Average compute 0.001362 is 1.1% of average load 0.119850 LDB: TIME 17299 LOAD: AVG 0.11985 MAX 0.167899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 17299 LOAD: AVG 0.11985 MAX 0.167899 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 17299 LOAD: AVG 0.11985 MAX 0.167899 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17299 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17299 PRESSURE: 6597000 -96.7502 -45.7943 -76.5832 -45.7954 97.9234 146.98 -76.5846 146.979 175.599 GPRESSURE: 6597000 -81.0264 -9.60119 -67.6198 6.3422 70.7851 38.4835 -166.345 159.007 269.384 PRESSAVG: 6597000 -4.00528 -3.99067 -33.1094 -3.99067 7.03587 -13.0468 -33.1095 -13.0469 20.501 GPRESSAVG: 6597000 -3.78767 -3.38116 -33.0495 -4.18751 7.26884 -12.5503 -32.7781 -13.3712 20.2495 TIMING: 6597000 CPU: 17297.3, 0.00258709/step Wall: 17297.3, 0.00258709/step, 2.44552 hours remaining, 209.929688 MB of memory in use. ENERGY: 6597000 628.9216 1857.2003 1848.2345 104.4044 -212865.7765 18145.2151 0.0000 0.0000 34479.7930 -155802.0076 298.4942 -190281.8006 -155708.9357 299.0585 58.9239 86.3810 561119.3924 7.8439 7.9102 PRESSURE: 6598000 -177.724 161.109 -110.133 161.108 -189.21 -92.6451 -110.132 -92.6472 -115.32 GPRESSURE: 6598000 -130.062 136.567 -87.5186 145.002 -129.121 -11.6021 -61.6048 -147.329 -131.321 PRESSAVG: 6598000 -7.20128 -26.5428 -26.103 -26.5428 37.1391 -9.95909 -26.103 -9.95911 -6.02161 GPRESSAVG: 6598000 -7.0392 -26.9186 -26.5168 -26.4858 36.8511 -9.55526 -26.0606 -10.2138 -5.9356 TIMING: 6598000 CPU: 17299.9, 0.00257221/step Wall: 17299.9, 0.00257221/step, 2.43074 hours remaining, 209.929688 MB of memory in use. ENERGY: 6598000 605.9370 1812.9209 1798.2160 111.1577 -212489.2826 17951.3462 0.0000 0.0000 34397.7966 -155811.9082 297.7844 -190209.7048 -155722.2286 298.6070 -160.7515 -130.1682 563772.2384 7.9721 7.9588 PRESSURE: 6599000 37.8098 -217.663 -60.6254 -217.663 -117.032 -15.8273 -60.6268 -15.8266 125.513 GPRESSURE: 6599000 56.9447 -153.909 -37.4698 -218.457 -54.6774 -29.4189 -124.587 78.9493 141.696 PRESSAVG: 6599000 6.63068 -33.4591 -25.8352 -33.4591 12.7862 0.551765 -25.8352 0.551772 -13.0612 GPRESSAVG: 6599000 6.01534 -33.6252 -25.5812 -33.1389 13.1082 -0.156191 -25.7335 0.940916 -12.659 TIMING: 6599000 CPU: 17302.4, 0.00256728/step Wall: 17302.4, 0.00256728/step, 2.42537 hours remaining, 209.929688 MB of memory in use. ENERGY: 6599000 631.0124 1932.9314 1845.5865 106.8298 -213244.3287 18337.2936 0.0000 0.0000 34447.1179 -155943.5571 298.2113 -190390.6750 -155853.2777 298.5088 15.4301 47.9877 561357.5331 2.1185 2.1549 PRESSURE: 6600000 -268.303 -72.5286 48.2287 -72.5295 -204.183 71.9292 48.2298 71.9295 -313.412 GPRESSURE: 6600000 -255.684 -1.5052 8.34883 -45.8076 -196.043 13.5644 60.1784 72.348 -240.123 PRESSAVG: 6600000 11.4573 -1.84867 9.51987 -1.84867 32.8852 13.7845 9.51986 13.7845 -29.7095 GPRESSAVG: 6600000 11.7905 -1.4233 9.51593 -2.44469 32.4804 13.8513 9.35347 13.951 -29.8081 TIMING: 6600000 CPU: 17305, 0.00257727/step Wall: 17305, 0.00257727/step, 2.43409 hours remaining, 209.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6600000 607.1553 1978.1360 1802.7428 107.4525 -212337.9748 17696.3258 0.0000 0.0000 34482.2985 -155663.8641 298.5159 -190146.1625 -155572.4304 299.3746 -261.9659 -230.6166 562948.6572 4.8777 4.8209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6600000 WRITING COORDINATES TO RESTART FILE AT STEP 6600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17309.3 LDB: ============== END OF LOAD BALANCING =============== 17309.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17309.3 LDB: ============= START OF LOAD BALANCING ============== 17309.6 LDB: Largest compute 5785 load 0.024891 is 20.8% of average load 0.119802 LDB: Average compute 0.001362 is 1.1% of average load 0.119802 LDB: TIME 17309.6 LOAD: AVG 0.119802 MAX 0.165708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.41 MB LDB: TIME 17309.6 LOAD: AVG 0.119802 MAX 0.165708 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: TIME 17309.6 LOAD: AVG 0.119802 MAX 0.165708 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17309.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17309.6 PRESSURE: 6601000 74.3403 -68.8339 -41.4759 -68.8331 72.5439 -123.353 -41.4761 -123.352 129.305 GPRESSURE: 6601000 82.0892 -42.3755 -65.4002 -54.6779 140.821 -97.0484 -57.487 -158.613 151.183 PRESSAVG: 6601000 -13.1884 16.1436 15.5376 16.1436 32.038 -3.18943 15.5375 -3.18945 -16.3409 GPRESSAVG: 6601000 -13.042 16.2171 15.5658 16.0283 32.4868 -3.0645 16.0561 -3.88521 -16.7868 TIMING: 6601000 CPU: 17307.9, 0.00286155/step Wall: 17307.9, 0.00286155/step, 2.70178 hours remaining, 208.386719 MB of memory in use. ENERGY: 6601000 652.3401 1882.6379 1825.0478 101.5195 -213394.2398 18429.4016 0.0000 0.0000 34804.2042 -155699.0887 301.3027 -190503.2929 -155596.9287 298.5433 92.0630 124.6974 563352.8619 0.8362 0.8860 PRESSURE: 6602000 -60.8748 14.9751 -78.4765 14.9755 -36.5501 117.438 -78.477 117.439 178.816 GPRESSURE: 6602000 -98.4239 -22.4891 -89.7438 19.5001 16.3965 85.5473 -97.9297 200.574 261.894 PRESSAVG: 6602000 -33.6208 4.0579 -38.0179 4.05789 29.6068 4.84402 -38.018 4.844 8.48971 GPRESSAVG: 6602000 -33.8464 4.11915 -38.297 4.01771 29.7753 4.23686 -37.8164 5.27307 8.6146 TIMING: 6602000 CPU: 17310.5, 0.00257873/step Wall: 17310.5, 0.00257873/step, 2.43403 hours remaining, 208.386719 MB of memory in use. ENERGY: 6602000 629.4189 1878.5782 1830.5784 108.7694 -213047.0713 18263.4168 0.0000 0.0000 34743.3428 -155592.9668 300.7758 -190336.3096 -155492.9973 299.2888 27.1302 59.9556 562801.6248 1.4919 1.5145 PRESSURE: 6603000 -44.7814 -122.273 -53.5401 -122.271 -177.51 78.7761 -53.5399 78.7745 150.573 GPRESSURE: 6603000 -23.0439 -193.13 -44.6718 -101.882 -98.9419 103.471 -42.7229 86.1462 134.186 PRESSAVG: 6603000 9.42399 -12.8159 -9.24165 -12.8159 17.4559 15.7837 -9.24158 15.7837 -13.4937 GPRESSAVG: 6603000 9.6886 -12.7447 -9.36786 -12.9044 17.5244 15.9636 -9.65534 15.9247 -13.7577 TIMING: 6603000 CPU: 17313, 0.00257729/step Wall: 17313, 0.00257729/step, 2.43196 hours remaining, 208.386719 MB of memory in use. ENERGY: 6603000 649.5296 1883.8038 1835.9866 114.9755 -212512.2451 18114.9787 0.0000 0.0000 34651.5359 -155261.4351 299.9810 -189912.9710 -155163.7470 299.9338 -23.9061 4.0667 563401.3936 4.4621 4.4851 PRESSURE: 6604000 -184.421 32.4031 156.497 32.4032 -307.119 -4.81119 156.496 -4.81144 -191.439 GPRESSURE: 6604000 -159.022 156.895 164.08 -5.63648 -248.583 -64.6488 112.695 -72.1791 -186.837 PRESSAVG: 6604000 40.5276 -21.214 19.4934 -21.214 -15.9885 -11.569 19.4934 -11.569 -15.9938 GPRESSAVG: 6604000 40.3496 -21.7506 19.7813 -21.0402 -15.8555 -11.338 19.8982 -11.6338 -15.7731 TIMING: 6604000 CPU: 17315.6, 0.00257391/step Wall: 17315.6, 0.00257391/step, 2.42805 hours remaining, 208.386719 MB of memory in use. ENERGY: 6604000 671.0936 1927.1347 1831.5378 105.6952 -212277.0633 17874.3857 0.0000 0.0000 34624.5888 -155242.6276 299.7477 -189867.2165 -155144.4839 300.5185 -227.6598 -198.1473 564521.3895 2.8484 2.9070 LDB: ============= START OF LOAD BALANCING ============== 17319.6 LDB: ============== END OF LOAD BALANCING =============== 17319.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17319.6 LDB: ============= START OF LOAD BALANCING ============== 17319.9 LDB: Largest compute 5785 load 0.025368 is 21.2% of average load 0.119821 LDB: Average compute 0.001361 is 1.1% of average load 0.119821 LDB: TIME 17319.9 LOAD: AVG 0.119821 MAX 0.167678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 17319.9 LOAD: AVG 0.119821 MAX 0.167678 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 17319.9 LOAD: AVG 0.119821 MAX 0.167678 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: ============== END OF LOAD BALANCING =============== 17319.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17319.9 PRESSURE: 6605000 236.786 -178.335 188.937 -178.334 106.936 15.4453 188.937 15.4467 272.163 GPRESSURE: 6605000 270.1 -135.018 95.7647 -226.293 195.342 -63.2136 180.563 -45.5648 260.616 PRESSAVG: 6605000 7.04571 -4.5832 -18.2278 -4.58321 -25.3757 -2.39668 -18.2277 -2.39674 20.8372 GPRESSAVG: 6605000 7.2829 -4.48979 -18.5729 -4.26945 -25.528 -2.58499 -18.3983 -2.39832 20.5924 TIMING: 6605000 CPU: 17318.2, 0.00259916/step Wall: 17318.2, 0.00259916/step, 2.45115 hours remaining, 209.156250 MB of memory in use. ENERGY: 6605000 644.5758 1875.0062 1842.6066 108.6599 -212847.1979 18388.8283 0.0000 0.0000 34533.2423 -155454.2788 298.9569 -189987.5211 -155355.6463 299.9066 205.2951 242.0193 561573.9100 0.8357 0.7824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6605000 WRITING COORDINATES TO RESTART FILE AT STEP 6605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6606000 -68.6861 98.8929 52.4844 98.8928 -196.248 -175.305 52.4837 -175.304 -193.49 GPRESSURE: 6606000 -15.4711 -1.77993 76.3721 124.525 -139.71 -201.185 36.2716 -171.488 -209.488 PRESSAVG: 6606000 11.6024 11.2647 23.2916 11.2648 -20.5087 -19.7007 23.2916 -19.7008 23.349 GPRESSAVG: 6606000 11.6276 11.2739 23.6315 11.09 -20.7266 -19.8621 22.995 -19.6475 23.4384 TIMING: 6606000 CPU: 17320.8, 0.00259444/step Wall: 17320.8, 0.00259444/step, 2.44598 hours remaining, 209.156250 MB of memory in use. ENERGY: 6606000 632.3484 1873.2146 1838.7148 110.1332 -212343.9801 17713.6300 0.0000 0.0000 34606.6604 -155569.2788 299.5925 -190175.9392 -155467.9316 299.7014 -152.8079 -121.5562 562557.3099 4.8143 4.7798 PRESSURE: 6607000 -47.7989 70.4687 -85.4563 70.4694 159.555 -36.6251 -85.4565 -36.6259 -66.6369 GPRESSURE: 6607000 -19.6268 20.8189 -58.6945 127.756 164.831 3.22566 5.5416 16.4333 -5.95646 PRESSAVG: 6607000 23.1757 11.5783 -5.56179 11.5783 2.00402 -21.6922 -5.56176 -21.6923 -27.3405 GPRESSAVG: 6607000 22.9567 11.6864 -5.64662 11.6027 2.06382 -21.2048 -5.33106 -21.7363 -27.2552 TIMING: 6607000 CPU: 17323.4, 0.0025634/step Wall: 17323.4, 0.0025634/step, 2.416 hours remaining, 209.156250 MB of memory in use. ENERGY: 6607000 640.2065 1900.3668 1855.0555 104.2767 -212557.9232 18058.1646 0.0000 0.0000 34420.8716 -155578.9815 297.9841 -189999.8531 -155496.8563 299.0515 15.0396 46.4158 562465.9401 -0.7202 -0.7449 PRESSURE: 6608000 82.2898 28.4535 99.1732 28.4539 258.107 137.985 99.1737 137.985 -69.7228 GPRESSURE: 6608000 112.22 63.7042 112.226 -30.3353 270.932 177.223 25.8426 46.6526 1.76888 PRESSAVG: 6608000 9.78786 -0.589795 12.3383 -0.589804 -15.9276 -0.368265 12.3383 -0.368264 -6.05985 GPRESSAVG: 6608000 10.1035 -0.728073 12.695 -0.755744 -15.7962 -0.772029 12.2115 0.188386 -6.0925 TIMING: 6608000 CPU: 17325.9, 0.00256951/step Wall: 17325.9, 0.00256951/step, 2.42105 hours remaining, 209.156250 MB of memory in use. ENERGY: 6608000 624.1511 1957.0159 1846.4700 97.1847 -212974.7574 18420.7901 0.0000 0.0000 34538.3351 -155490.8106 299.0010 -190029.1457 -155389.9101 299.7377 90.2245 128.3068 563843.3941 -4.0665 -3.9284 LDB: ============= START OF LOAD BALANCING ============== 17330 LDB: ============== END OF LOAD BALANCING =============== 17330 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17330 LDB: ============= START OF LOAD BALANCING ============== 17330.2 LDB: Largest compute 5785 load 0.024801 is 20.7% of average load 0.119820 LDB: Average compute 0.001363 is 1.1% of average load 0.119820 LDB: TIME 17330.2 LOAD: AVG 0.11982 MAX 0.168346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.184 MB LDB: TIME 17330.2 LOAD: AVG 0.11982 MAX 0.168346 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 17330.2 LOAD: AVG 0.11982 MAX 0.168346 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: ============== END OF LOAD BALANCING =============== 17330.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17330.2 PRESSURE: 6609000 -23.8028 -25.963 145.227 -25.9646 139.465 -20.319 145.227 -20.3184 10.0878 GPRESSURE: 6609000 -31.9638 30.3283 203.824 -76.2211 196.955 32.8621 106.442 -66.1547 64.8201 PRESSAVG: 6609000 11.6663 -24.1373 -4.19766 -24.1373 3.13257 -26.9352 -4.19768 -26.9352 -15.3937 GPRESSAVG: 6609000 11.4803 -23.9365 -4.46855 -24.2213 3.22833 -27.1137 -4.20253 -27.1703 -15.3098 TIMING: 6609000 CPU: 17328.5, 0.00258795/step Wall: 17328.5, 0.00258795/step, 2.43771 hours remaining, 210.238281 MB of memory in use. ENERGY: 6609000 618.4763 1878.4966 1834.4396 107.6137 -212837.4102 18096.5718 0.0000 0.0000 34717.0063 -155584.8058 300.5478 -190301.8121 -155484.3267 299.6435 41.9166 76.6037 561833.2415 -0.1983 -0.2004 PRESSURE: 6610000 -356.761 135.736 176.397 135.737 -63.9634 99.2796 176.397 99.2789 -163.727 GPRESSURE: 6610000 -279.215 107.811 101.496 128.884 -41.3372 138.711 213.62 99.0765 -167.271 PRESSAVG: 6610000 2.44254 -12.9368 -12.4724 -12.9368 -4.55217 16.4097 -12.4724 16.4097 8.65781 GPRESSAVG: 6610000 2.3774 -13.1666 -12.7698 -13.0238 -4.61342 16.4239 -12.3544 16.2184 8.67271 TIMING: 6610000 CPU: 17331.1, 0.00257771/step Wall: 17331.1, 0.00257771/step, 2.42734 hours remaining, 210.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6610000 617.1827 1847.1624 1866.1010 117.2107 -212881.8901 18008.8627 0.0000 0.0000 34547.9916 -155877.3791 299.0846 -190425.3707 -155781.8876 299.5758 -194.8172 -162.6078 563390.3235 2.1827 2.1456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6610000 WRITING COORDINATES TO RESTART FILE AT STEP 6610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6611000 62.247 -52.0581 -62.2495 -52.0582 -137.451 -6.0647 -62.2496 -6.06555 -88.4034 GPRESSURE: 6611000 77.04 25.1291 -15.7667 -143.661 -93.3961 -48.1919 -0.477397 91.2166 -24.1745 PRESSAVG: 6611000 -23.5379 4.37206 -25.7569 4.37204 -3.90971 -10.6454 -25.7569 -10.6454 17.7196 GPRESSAVG: 6611000 -23.4724 4.24831 -25.7053 4.07373 -3.82101 -10.2211 -25.7194 -11.1608 17.6838 TIMING: 6611000 CPU: 17333.7, 0.00258273/step Wall: 17333.7, 0.00258273/step, 2.43135 hours remaining, 210.566406 MB of memory in use. ENERGY: 6611000 628.9170 1877.2746 1847.8512 97.5237 -212383.9802 17924.1650 0.0000 0.0000 34573.7458 -155434.5028 299.3076 -190008.2486 -155340.1282 299.0777 -54.5358 -13.5102 563699.6297 -3.2427 -3.2032 PRESSURE: 6612000 -93.686 117.207 34.7056 117.206 -21.6615 147.942 34.7039 147.942 33.7316 GPRESSURE: 6612000 -46.797 7.5311 48.7976 131.011 1.55779 60.4271 89.5592 218.225 63.7573 PRESSAVG: 6612000 -26.1832 -2.01736 16.8383 -2.01739 28.8569 -11.468 16.8384 -11.468 -13.5441 GPRESSAVG: 6612000 -26.1144 -2.31611 16.7157 -2.23933 29.3147 -11.6998 17.1217 -11.5621 -13.7714 TIMING: 6612000 CPU: 17336.3, 0.00257426/step Wall: 17336.3, 0.00257426/step, 2.42267 hours remaining, 210.566406 MB of memory in use. ENERGY: 6612000 597.9794 1942.1723 1869.5855 124.2867 -212227.0010 17907.0552 0.0000 0.0000 34629.4541 -155156.4678 299.7898 -189785.9219 -155060.8977 300.2993 -27.2053 6.1727 562548.9860 -3.6235 -3.5237 LDB: ============= START OF LOAD BALANCING ============== 17340.3 LDB: ============== END OF LOAD BALANCING =============== 17340.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17340.3 LDB: ============= START OF LOAD BALANCING ============== 17340.5 LDB: Largest compute 5785 load 0.025020 is 20.9% of average load 0.119792 LDB: Average compute 0.001362 is 1.1% of average load 0.119792 LDB: TIME 17340.6 LOAD: AVG 0.119792 MAX 0.168786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 17340.6 LOAD: AVG 0.119792 MAX 0.168786 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: TIME 17340.6 LOAD: AVG 0.119792 MAX 0.168786 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: ============== END OF LOAD BALANCING =============== 17340.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17340.6 PRESSURE: 6613000 -169.597 -73.9071 -83.8355 -73.9071 -161.68 186.087 -83.8351 186.087 -85.2513 GPRESSURE: 6613000 -88.4712 -10.8692 -47.8574 -102.151 -203.38 192.343 -36.565 179.474 -30.6516 PRESSAVG: 6613000 24.4238 -11.1543 1.14068 -11.1543 20.4357 5.99228 1.14068 5.9923 -28.9685 GPRESSAVG: 6613000 24.3514 -10.586 1.30067 -10.871 20.4147 5.90153 0.687541 6.29829 -28.7768 TIMING: 6613000 CPU: 17338.9, 0.00258687/step Wall: 17338.9, 0.00258687/step, 2.43382 hours remaining, 208.589844 MB of memory in use. ENERGY: 6613000 657.0392 1910.8266 1842.8549 127.4692 -212574.4224 17873.8213 0.0000 0.0000 34809.5613 -155352.8499 301.3490 -190162.4111 -155256.0088 300.9959 -138.8428 -107.5008 562814.6881 5.2970 5.3298 PRESSURE: 6614000 -141.414 -51.9087 -35.6246 -51.9093 -196.277 64.0284 -35.6246 64.0267 -82.6617 GPRESSURE: 6614000 -83.6462 -133.743 -58.6943 18.2661 -164.351 192.346 11.953 33.5263 -71.115 PRESSAVG: 6614000 -3.45446 -15.6444 -22.0735 -15.6444 2.36682 17.9848 -22.0735 17.9848 2.33235 GPRESSAVG: 6614000 -3.46732 -16.1681 -22.0931 -15.7248 2.12405 17.9143 -21.7798 18.244 2.52953 TIMING: 6614000 CPU: 17341.4, 0.00257688/step Wall: 17341.4, 0.00257688/step, 2.4237 hours remaining, 208.589844 MB of memory in use. ENERGY: 6614000 635.3250 1893.5553 1824.3379 95.9472 -213305.0327 18126.8275 0.0000 0.0000 34874.4183 -155854.6215 301.9105 -190729.0398 -155757.8275 299.7194 -140.1178 -106.3706 562723.5958 0.4149 0.3954 PRESSURE: 6615000 -5.83543 52.1707 -36.0768 52.1704 176.44 -56.4219 -36.0766 -56.4223 6.2877 GPRESSURE: 6615000 64.2772 95.1195 -62.4673 -32.2233 237.64 -80.7786 53.7497 10.3255 -23.9596 PRESSAVG: 6615000 21.8244 -6.30555 7.30532 -6.30549 -24.5427 -13.1907 7.30536 -13.1907 -8.49258 GPRESSAVG: 6615000 21.8551 -5.72792 7.36547 -6.5309 -24.4868 -12.9722 6.99804 -13.332 -8.57199 TIMING: 6615000 CPU: 17344, 0.00257236/step Wall: 17344, 0.00257236/step, 2.41874 hours remaining, 208.625000 MB of memory in use. ENERGY: 6615000 622.6143 1859.0855 1816.2447 101.8159 -213006.7518 18318.7099 0.0000 0.0000 34566.9101 -155721.3715 299.2484 -190288.2816 -155628.0857 298.9171 58.9642 92.6526 562298.4577 -3.7370 -3.7345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6615000 WRITING COORDINATES TO RESTART FILE AT STEP 6615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6616000 -30.8212 -5.60173 129.607 -5.60132 -185.764 -9.23371 129.607 -9.23317 -56.9799 GPRESSURE: 6616000 22.9022 -12.0735 203.346 -17.2799 -231.708 -68.5024 61.8128 77.5118 39.1659 PRESSAVG: 6616000 12.8913 -11.5111 23.2667 -11.5111 -17.5105 -8.36614 23.2667 -8.36608 12.8143 GPRESSAVG: 6616000 12.9759 -11.8756 23.4828 -11.2991 -17.7155 -8.24766 23.3017 -8.03671 12.8867 TIMING: 6616000 CPU: 17346.7, 0.00270957/step Wall: 17346.7, 0.00270957/step, 2.54699 hours remaining, 208.625000 MB of memory in use. ENERGY: 6616000 648.9040 1909.8195 1848.6667 111.3961 -212555.3285 17985.3627 0.0000 0.0000 34539.4603 -155511.7192 299.0108 -190051.1795 -155419.1848 300.1482 -91.1885 -56.5465 562650.5718 2.7317 2.7157 LDB: ============= START OF LOAD BALANCING ============== 17350.7 LDB: ============== END OF LOAD BALANCING =============== 17350.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17350.7 LDB: ============= START OF LOAD BALANCING ============== 17351 LDB: Largest compute 5796 load 0.023916 is 20.0% of average load 0.119759 LDB: Average compute 0.001355 is 1.1% of average load 0.119759 LDB: TIME 17351 LOAD: AVG 0.119759 MAX 0.167987 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17351 LOAD: AVG 0.119759 MAX 0.167987 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 17351 LOAD: AVG 0.119759 MAX 0.167987 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: ============== END OF LOAD BALANCING =============== 17351 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17351 PRESSURE: 6617000 17.6211 -77.2371 -20.3671 -77.2382 -112.971 42.9605 -20.3668 42.961 -178.22 GPRESSURE: 6617000 66.5869 -127.996 -135.472 -85.9675 -90.3056 52.8992 50.2581 32.0531 -153.014 PRESSAVG: 6617000 22.4015 -27.3908 30.4698 -27.3908 -0.733631 -2.03074 30.4698 -2.03072 -22.1961 GPRESSAVG: 6617000 22.3003 -27.4778 30.1689 -27.2491 -0.781235 -2.17678 30.2765 -2.22045 -22.1435 TIMING: 6617000 CPU: 17349.3, 0.00259383/step Wall: 17349.3, 0.00259383/step, 2.43748 hours remaining, 209.871094 MB of memory in use. ENERGY: 6617000 622.3651 1903.2978 1822.9697 105.3815 -212999.8111 18126.6022 0.0000 0.0000 34532.7543 -155886.4405 298.9527 -190419.1948 -155787.9663 299.1934 -91.1899 -58.9110 563337.5358 -0.1761 -0.2081 PRESSURE: 6618000 76.0268 94.7065 -177.708 94.7058 45.4254 -102.482 -177.707 -102.482 51.099 GPRESSURE: 6618000 147.046 36.2693 -176.291 106.781 22.2744 -125.095 -130.287 -65.7088 114.406 PRESSAVG: 6618000 4.57792 11.2668 -9.06474 11.2668 15.0657 8.50005 -9.06474 8.49999 -14.3357 GPRESSAVG: 6618000 4.41136 11.5412 -9.00998 10.9151 15.4281 8.28533 -8.70757 8.93553 -14.4356 TIMING: 6618000 CPU: 17351.9, 0.00257022/step Wall: 17351.9, 0.00257022/step, 2.41458 hours remaining, 209.871094 MB of memory in use. ENERGY: 6618000 615.6094 1872.2340 1834.9042 98.7362 -213114.5283 18314.1004 0.0000 0.0000 34380.1790 -155998.7651 297.6319 -190378.9440 -155907.9056 298.5368 57.5171 94.5754 563216.4454 1.7693 1.8013 PRESSURE: 6619000 -212.505 87.1164 14.496 87.1162 12.2373 3.84903 14.4965 3.84863 -268.659 GPRESSURE: 6619000 -171.293 25.645 13.2965 76.529 65.839 -125.088 0.990874 60.4831 -275.761 PRESSAVG: 6619000 -52.4696 8.82742 -18.5576 8.82743 44.5813 21.4832 -18.5576 21.4832 35.0493 GPRESSAVG: 6619000 -52.3091 8.90952 -18.2883 8.96074 44.2824 21.7296 -19.2026 21.1575 35.3851 TIMING: 6619000 CPU: 17354.4, 0.00256767/step Wall: 17354.4, 0.00256767/step, 2.41147 hours remaining, 209.871094 MB of memory in use. ENERGY: 6619000 648.8507 1890.1922 1833.3831 108.4962 -213070.3042 18152.8769 0.0000 0.0000 34520.2378 -155916.2675 298.8444 -190436.5052 -155812.7249 299.1816 -156.3087 -127.0717 562867.9388 9.0536 9.1195 PRESSURE: 6620000 151.607 -69.8091 19.2535 -69.8093 36.0204 20.879 19.2534 20.8803 -237.528 GPRESSURE: 6620000 194.417 -87.8237 40.2645 -133.933 93.37 -50.1455 26.7072 92.274 -236.53 PRESSAVG: 6620000 -10.1948 13.5384 13.9772 13.5384 7.41372 22.0836 13.9772 22.0837 3.26714 GPRESSAVG: 6620000 -10.2195 13.0358 13.5089 13.8509 7.75386 22.1813 14.7128 21.9175 3.2177 TIMING: 6620000 CPU: 17357, 0.00256863/step Wall: 17357, 0.00256863/step, 2.41166 hours remaining, 209.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6620000 678.1166 1887.6780 1845.1530 106.3590 -213344.2391 18384.8490 0.0000 0.0000 34462.0079 -155980.0756 298.3403 -190442.0835 -155885.4591 298.9853 -16.6336 17.0858 561445.3812 0.1620 0.2507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6620000 WRITING COORDINATES TO RESTART FILE AT STEP 6620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17361.1 LDB: ============== END OF LOAD BALANCING =============== 17361.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17361.1 LDB: ============= START OF LOAD BALANCING ============== 17361.3 LDB: Largest compute 5796 load 0.023228 is 19.4% of average load 0.119780 LDB: Average compute 0.001355 is 1.1% of average load 0.119780 LDB: TIME 17361.3 LOAD: AVG 0.11978 MAX 0.168549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 17361.3 LOAD: AVG 0.11978 MAX 0.168549 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 17361.3 LOAD: AVG 0.11978 MAX 0.168549 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17361.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17361.3 PRESSURE: 6621000 -94.2916 12.4761 -73.9728 12.4754 -28.841 189.67 -73.9734 189.671 210.579 GPRESSURE: 6621000 -83.0212 -3.3684 -85.6464 -3.94219 -2.57475 139.555 -104.524 179.444 273.245 PRESSAVG: 6621000 -17.7711 -27.6923 16.1581 -27.6923 29.6472 -19.7894 16.1581 -19.7894 -19.6068 GPRESSAVG: 6621000 -17.4327 -26.9094 15.9392 -27.9109 29.3411 -19.7087 16.1981 -19.8188 -19.8005 TIMING: 6621000 CPU: 17359.6, 0.00260302/step Wall: 17359.6, 0.00260302/step, 2.44322 hours remaining, 209.613281 MB of memory in use. ENERGY: 6621000 642.8452 1963.2038 1808.1634 106.3018 -213327.9160 18258.8739 0.0000 0.0000 34414.9679 -156133.5600 297.9330 -190548.5279 -156039.7555 298.4749 29.1487 62.5496 561190.2060 -2.5769 -2.6307 PRESSURE: 6622000 114.988 34.2042 38.3996 34.2048 -224.239 -190.327 38.3989 -190.328 -57.4907 GPRESSURE: 6622000 121.233 -24.7924 134.854 87.1683 -190.936 -166.967 -9.85153 -183.724 5.63488 PRESSAVG: 6622000 -1.83418 24.2935 3.58224 24.2935 7.44386 -5.77842 3.58225 -5.77843 -15.855 GPRESSAVG: 6622000 -2.0174 24.1206 3.9192 24.4392 7.42523 -5.73346 3.17075 -5.98634 -15.7505 TIMING: 6622000 CPU: 17362.2, 0.00257527/step Wall: 17362.2, 0.00257527/step, 2.41646 hours remaining, 209.613281 MB of memory in use. ENERGY: 6622000 658.7009 1883.1342 1828.8527 104.9099 -213396.5910 18264.0031 0.0000 0.0000 34602.7833 -156054.2069 299.5590 -190656.9902 -155957.4576 297.9531 -55.5806 -21.3560 561445.7021 -3.4151 -3.4475 PRESSURE: 6623000 -103.971 67.7481 -0.614876 67.7481 -25.93 16.5837 -0.614174 16.5822 -64.2913 GPRESSURE: 6623000 -68.0547 91.4377 1.62359 -1.10189 -2.26279 83.0998 51.3292 -60.2214 -26.0898 PRESSAVG: 6623000 21.74 3.42834 14.0239 3.42835 -37.3383 -14.6505 14.0239 -14.6505 26.3818 GPRESSAVG: 6623000 21.7561 3.4473 13.5217 3.55322 -37.4945 -14.9101 14.2515 -14.1986 26.6842 TIMING: 6623000 CPU: 17364.8, 0.00257108/step Wall: 17364.8, 0.00257108/step, 2.41182 hours remaining, 209.613281 MB of memory in use. ENERGY: 6623000 621.0134 1916.0378 1813.3390 105.8234 -213314.3950 18284.8908 0.0000 0.0000 34514.4858 -156058.8047 298.7946 -190573.2905 -155965.7574 298.6405 -64.7307 -32.1358 563563.1017 3.5945 3.6486 PRESSURE: 6624000 -342.518 -73.3927 -6.39937 -73.393 -240.207 -80.5098 -6.39823 -80.5091 -197.152 GPRESSURE: 6624000 -279.081 -13.6899 7.60804 -87.302 -239.628 -57.1911 49.2884 -76.6454 -163.228 PRESSAVG: 6624000 28.6556 -6.93759 28.2766 -6.93759 -66.5408 -7.85334 28.2766 -7.8533 41.6044 GPRESSAVG: 6624000 28.6038 -7.17964 29.0225 -7.00182 -66.4824 -8.07445 27.8558 -7.90602 41.4988 TIMING: 6624000 CPU: 17367.3, 0.00257182/step Wall: 17367.3, 0.00257182/step, 2.41179 hours remaining, 209.613281 MB of memory in use. ENERGY: 6624000 643.9748 1882.5273 1828.3930 105.5298 -212804.0570 17952.1436 0.0000 0.0000 34410.7063 -155980.7822 297.8961 -190391.4885 -155882.8833 298.8311 -259.9591 -227.3126 563140.1775 1.2398 1.2068 LDB: ============= START OF LOAD BALANCING ============== 17371.4 LDB: ============== END OF LOAD BALANCING =============== 17371.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17371.4 LDB: ============= START OF LOAD BALANCING ============== 17371.6 LDB: Largest compute 5785 load 0.023895 is 19.9% of average load 0.119838 LDB: Average compute 0.001362 is 1.1% of average load 0.119838 LDB: TIME 17371.6 LOAD: AVG 0.119838 MAX 0.170311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17371.6 LOAD: AVG 0.119838 MAX 0.170311 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: TIME 17371.6 LOAD: AVG 0.119838 MAX 0.170311 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: ============== END OF LOAD BALANCING =============== 17371.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17371.6 PRESSURE: 6625000 -185.979 -149.757 37.8316 -149.757 100.368 -154.851 37.8323 -154.851 -259.366 GPRESSURE: 6625000 -164.682 -127.044 51.7557 -90.8476 185.447 -176.304 79.1766 -82.9264 -267.898 PRESSAVG: 6625000 -4.72028 21.232 20.0071 21.232 25.1747 -18.622 20.0071 -18.622 -5.70098 GPRESSAVG: 6625000 -4.72697 21.5477 20.0879 21.0533 25.0781 -18.6348 19.4039 -18.6123 -5.7461 TIMING: 6625000 CPU: 17369.9, 0.00258986/step Wall: 17369.9, 0.00258986/step, 2.42799 hours remaining, 209.613281 MB of memory in use. ENERGY: 6625000 659.0465 1925.9467 1819.4604 114.3322 -212888.4173 18225.3355 0.0000 0.0000 34355.7997 -155788.4963 297.4208 -190144.2960 -155687.8639 298.3941 -114.9924 -82.3776 563519.4707 4.9178 4.8683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6625000 WRITING COORDINATES TO RESTART FILE AT STEP 6625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6626000 -382.356 2.65782 -42.6842 2.65821 -206.768 -22.2724 -42.684 -22.2718 -390.361 GPRESSURE: 6626000 -311.883 -22.5788 42.1072 52.9613 -153.914 5.50352 -56.7338 16.1159 -426.785 PRESSAVG: 6626000 -14.2868 -26.0242 -4.32501 -26.0242 -16.4691 -11.4141 -4.32502 -11.4141 36.4716 GPRESSAVG: 6626000 -14.1077 -26.2243 -4.56081 -25.5716 -16.4374 -11.2045 -4.12748 -11.3517 36.2896 TIMING: 6626000 CPU: 17374.5, 0.00457335/step Wall: 17374.5, 0.00457335/step, 4.28625 hours remaining, 209.851562 MB of memory in use. ENERGY: 6626000 667.5128 1950.6230 1832.0437 105.8818 -212529.7370 17736.8793 0.0000 0.0000 34263.8755 -155972.9209 296.6250 -190236.7964 -155873.0937 298.9667 -326.4953 -297.5273 563590.1340 1.9052 1.9149 PRESSURE: 6627000 -84.3838 125.914 -13.192 125.914 368.626 -1.41441 -13.1926 -1.41298 -50.7054 GPRESSURE: 6627000 -55.1328 179.134 32.8981 49.1058 386.421 -32.5687 41.0428 10.6135 -7.58497 PRESSAVG: 6627000 5.08985 22.9774 3.63939 22.9774 4.1802 4.26221 3.63939 4.26226 -0.717217 GPRESSAVG: 6627000 4.92104 23.3684 3.32822 22.6928 4.3457 4.26547 4.10888 4.42197 -0.707335 TIMING: 6627000 CPU: 17377.1, 0.00257638/step Wall: 17377.1, 0.00257638/step, 2.41392 hours remaining, 209.851562 MB of memory in use. ENERGY: 6627000 655.8725 1879.1263 1813.7473 113.2558 -213243.6962 18446.6276 0.0000 0.0000 34547.1452 -155787.9213 299.0773 -190335.0665 -155696.5139 299.1144 77.8455 107.9010 561496.3629 2.8509 2.8531 PRESSURE: 6628000 101.075 -83.4205 139.672 -83.4211 257.184 -48.2494 139.671 -48.2503 377.912 GPRESSURE: 6628000 142.751 -30.1461 161.806 -171.28 295.791 -126.766 79.8419 -67.9417 394.688 PRESSAVG: 6628000 2.38898 19.7805 12.6025 19.7805 -2.94537 4.25198 12.6025 4.252 8.23736 GPRESSAVG: 6628000 2.48957 20.0749 12.6379 19.611 -3.18028 4.36773 12.3628 3.62524 8.46134 TIMING: 6628000 CPU: 17379.6, 0.00256765/step Wall: 17379.6, 0.00256765/step, 2.40503 hours remaining, 209.851562 MB of memory in use. ENERGY: 6628000 610.6022 1856.6802 1833.0013 103.0643 -212964.5210 18268.4825 0.0000 0.0000 34766.3945 -155526.2960 300.9753 -190292.6906 -155425.9750 299.3834 245.3900 277.7436 560274.8503 2.5603 2.5902 LDB: ============= START OF LOAD BALANCING ============== 17383.7 LDB: ============== END OF LOAD BALANCING =============== 17383.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17383.7 LDB: ============= START OF LOAD BALANCING ============== 17383.9 LDB: Largest compute 5785 load 0.023848 is 19.9% of average load 0.119716 LDB: Average compute 0.001352 is 1.1% of average load 0.119716 LDB: TIME 17383.9 LOAD: AVG 0.119716 MAX 0.17105 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17383.9 LOAD: AVG 0.119716 MAX 0.17105 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 17383.9 LOAD: AVG 0.119716 MAX 0.17105 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17383.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17383.9 PRESSURE: 6629000 -96.5233 108.555 -49.1624 108.553 97.175 -91.6949 -49.1617 -91.6958 -198.396 GPRESSURE: 6629000 -61.249 22.9755 53.0036 216.324 123.026 -12.1107 -11.532 -15.5473 -163.655 PRESSAVG: 6629000 48.6398 -25.742 10.0112 -25.7419 2.30304 -11.3836 10.0111 -11.3836 -41.268 GPRESSAVG: 6629000 48.8463 -25.679 10.2984 -25.7722 2.3307 -11.1631 9.84243 -11.5118 -41.0781 TIMING: 6629000 CPU: 17382.2, 0.00257951/step Wall: 17382.2, 0.00257951/step, 2.41542 hours remaining, 208.828125 MB of memory in use. ENERGY: 6629000 635.1864 1913.6149 1846.4210 102.7114 -212889.2848 18178.8473 0.0000 0.0000 34216.4986 -155996.0052 296.2149 -190212.5038 -155903.6362 299.0477 -65.9148 -33.9594 563119.3922 3.2249 3.3663 PRESSURE: 6630000 124.645 10.0581 -64.9239 10.0574 135.748 26.0794 -64.9241 26.0808 46.1433 GPRESSURE: 6630000 90.2379 149.669 11.132 -32.4685 206.339 -15.0872 -137.075 -33.6024 108.664 PRESSAVG: 6630000 15.1383 3.79863 10.2709 3.79866 -39.0413 -44.1114 10.2709 -44.1115 26.3762 GPRESSAVG: 6630000 15.2913 3.81963 10.7814 3.54211 -38.7498 -44.2109 10.1517 -43.972 26.1223 TIMING: 6630000 CPU: 17384.8, 0.00257552/step Wall: 17384.8, 0.00257552/step, 2.41097 hours remaining, 208.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6630000 624.1076 1890.2866 1851.7119 116.7603 -213084.1732 18207.6631 0.0000 0.0000 34635.3279 -155758.3159 299.8407 -190393.6437 -155663.8914 299.0762 102.1786 135.0804 562052.9723 0.8244 0.8880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6630000 WRITING COORDINATES TO RESTART FILE AT STEP 6630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6631000 -112.611 -62.5912 68.3272 -62.5919 -41.0488 -59.5325 68.3271 -59.5337 66.1545 GPRESSURE: 6631000 -78.0054 -110.832 32.1599 -24.8052 -29.728 -136.099 31.5205 -6.32112 125.547 PRESSAVG: 6631000 29.9305 -12.5837 -38.1369 -12.5837 -11.1505 -29.1653 -38.1369 -29.1653 -16.2883 GPRESSAVG: 6631000 29.8488 -12.9795 -38.6019 -12.0945 -11.0419 -29.1119 -37.8419 -29.2493 -16.1394 TIMING: 6631000 CPU: 17387.5, 0.00267453/step Wall: 17387.5, 0.00267453/step, 2.50292 hours remaining, 208.953125 MB of memory in use. ENERGY: 6631000 659.0226 1832.8972 1824.2897 104.3613 -213248.0318 18242.8171 0.0000 0.0000 34644.4205 -155940.2234 299.9194 -190584.6438 -155842.4945 298.5649 -29.1686 5.9379 561903.9312 0.8306 0.8892 PRESSURE: 6632000 -98.8411 -14.8066 -203.363 -14.808 34.884 75.2051 -203.362 75.2046 3.7806 GPRESSURE: 6632000 -89.0054 -1.78013 -88.8647 16.4189 60.3197 -5.63307 -188.913 163.149 66.9915 PRESSAVG: 6632000 -10.9165 -1.35408 -21.3769 -1.35406 7.64425 -6.65979 -21.377 -6.65976 1.32898 GPRESSAVG: 6632000 -11.1042 -1.27286 -21.1447 -1.35487 7.73012 -6.85951 -21.9497 -6.64965 1.36761 TIMING: 6632000 CPU: 17390, 0.00257462/step Wall: 17390, 0.00257462/step, 2.4087 hours remaining, 208.953125 MB of memory in use. ENERGY: 6632000 626.5535 1898.5298 1831.7360 98.7699 -213031.5187 18334.1952 0.0000 0.0000 34821.4125 -155420.3218 301.4516 -190241.7343 -155319.3544 298.8242 -20.0588 12.7686 563515.3665 -0.6477 -0.6688 LDB: ============= START OF LOAD BALANCING ============== 17394.1 LDB: ============== END OF LOAD BALANCING =============== 17394.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17394.1 LDB: ============= START OF LOAD BALANCING ============== 17394.3 LDB: Largest compute 5785 load 0.025183 is 21.0% of average load 0.119783 LDB: Average compute 0.001357 is 1.1% of average load 0.119783 LDB: TIME 17394.3 LOAD: AVG 0.119783 MAX 0.166645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17394.3 LOAD: AVG 0.119783 MAX 0.166645 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: TIME 17394.3 LOAD: AVG 0.119783 MAX 0.166645 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17394.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17394.3 PRESSURE: 6633000 -155.264 69.3098 39.9863 69.3097 -269.749 28.0277 39.9866 28.0272 -152.562 GPRESSURE: 6633000 -83.5762 18.4415 -24.7068 171.101 -264.396 34.8947 128.725 -11.957 -133.432 PRESSAVG: 6633000 23.1731 15.2738 -14.3296 15.2738 -12.0831 -19.243 -14.3296 -19.2429 -1.94227 GPRESSAVG: 6633000 23.3232 15.5352 -14.7358 14.6581 -12.2141 -19.1438 -13.5756 -19.1807 -1.95784 TIMING: 6633000 CPU: 17392.6, 0.00258502/step Wall: 17392.6, 0.00258502/step, 2.41771 hours remaining, 209.613281 MB of memory in use. ENERGY: 6633000 669.0452 1891.1472 1847.3530 118.3839 -212303.8281 17877.3516 0.0000 0.0000 34453.4092 -155447.1379 298.2658 -189900.5472 -155349.1355 300.1716 -192.5248 -160.4680 564594.4386 3.0492 3.0504 PRESSURE: 6634000 35.9245 -7.58507 -60.0761 -7.58486 95.8908 -98.3282 -60.076 -98.3274 -160.64 GPRESSURE: 6634000 46.8835 -130.654 -26.2326 71.2458 147.222 -77.477 -48.9705 -83.7444 -120.172 PRESSAVG: 6634000 0.541418 -5.29685 31.7303 -5.29685 6.23666 -6.53188 31.7303 -6.53185 9.56176 GPRESSAVG: 6634000 0.646025 -5.17447 31.6029 -4.83636 6.47739 -7.00779 31.7654 -6.11477 9.24926 TIMING: 6634000 CPU: 17395.2, 0.00257093/step Wall: 17395.2, 0.00257093/step, 2.40382 hours remaining, 209.613281 MB of memory in use. ENERGY: 6634000 654.3633 1894.5480 1826.8262 97.3875 -212918.8646 18103.5794 0.0000 0.0000 34662.2600 -155679.9002 300.0738 -190342.1602 -155585.9431 299.7387 -9.6082 24.6447 560458.5960 5.4466 5.4576 PRESSURE: 6635000 -223.528 -39.0302 -177.887 -39.0298 -9.47252 19.9048 -177.886 19.9052 -139.857 GPRESSURE: 6635000 -149.077 -110.278 -174.444 -37.0182 -3.07886 -39.0466 -119.844 61.5538 -117.778 PRESSAVG: 6635000 -22.1141 38.9826 8.43596 38.9826 3.17198 -33.5158 8.43595 -33.5158 11.986 GPRESSAVG: 6635000 -22.2165 38.4322 8.87109 38.7568 2.97635 -33.5337 8.30529 -34.2801 12.22 TIMING: 6635000 CPU: 17397.8, 0.00257173/step Wall: 17397.8, 0.00257173/step, 2.40386 hours remaining, 209.613281 MB of memory in use. ENERGY: 6635000 659.7817 1925.7008 1849.7120 101.0972 -212777.4049 18171.9038 0.0000 0.0000 34490.2657 -155578.9438 298.5849 -190069.2095 -155483.3038 299.4784 -124.2859 -89.9781 563035.6803 -2.3187 -2.3400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6635000 WRITING COORDINATES TO RESTART FILE AT STEP 6635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6636000 62.7026 60.2449 -186.24 60.2455 150.172 -20.8857 -186.238 -20.8867 54.6947 GPRESSURE: 6636000 99.5289 21.3947 -137.296 21.2866 205.79 -69.2068 -231.956 -23.813 65.1625 PRESSAVG: 6636000 -18.3035 12.9926 0.59747 12.9927 24.0796 -21.2183 0.597452 -21.2183 15.268 GPRESSAVG: 6636000 -18.1855 12.8074 0.419017 13.4133 23.9932 -21.2379 0.0861981 -20.8547 15.416 TIMING: 6636000 CPU: 17400.4, 0.00258874/step Wall: 17400.4, 0.00258874/step, 2.41903 hours remaining, 209.613281 MB of memory in use. ENERGY: 6636000 640.7808 1914.6493 1830.4161 107.2529 -213314.1410 18392.9519 0.0000 0.0000 34790.8436 -155637.2463 301.1870 -190428.0899 -155537.5357 299.8765 89.1897 123.4938 562380.9802 7.0147 7.0746 LDB: ============= START OF LOAD BALANCING ============== 17404.4 LDB: ============== END OF LOAD BALANCING =============== 17404.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17404.4 LDB: ============= START OF LOAD BALANCING ============== 17404.6 LDB: Largest compute 5785 load 0.025328 is 21.1% of average load 0.119759 LDB: Average compute 0.001355 is 1.1% of average load 0.119759 LDB: TIME 17404.6 LOAD: AVG 0.119759 MAX 0.167923 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.895 MB LDB: TIME 17404.6 LOAD: AVG 0.119759 MAX 0.167923 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 17404.6 LOAD: AVG 0.119759 MAX 0.167923 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17404.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17404.7 PRESSURE: 6637000 181.375 112.45 120.051 112.451 -49.7271 -140.637 120.051 -140.637 184.655 GPRESSURE: 6637000 153.189 119.931 66.489 69.4445 14.5712 -90.0266 164.193 -106.087 248.783 PRESSAVG: 6637000 -4.05699 28.8995 -9.30005 28.8995 3.84979 -24.7699 -9.30006 -24.7699 -7.38488 GPRESSAVG: 6637000 -3.92729 29.4241 -9.3885 28.8171 4.10354 -24.2925 -8.6711 -24.6753 -7.37855 TIMING: 6637000 CPU: 17402.9, 0.00258599/step Wall: 17402.9, 0.00258599/step, 2.41575 hours remaining, 209.929688 MB of memory in use. ENERGY: 6637000 619.5194 1922.9042 1837.3235 109.3579 -213064.3670 18360.4668 0.0000 0.0000 34626.4983 -155588.2969 299.7643 -190214.7952 -155499.2310 299.3595 105.4342 138.8478 562199.9292 -2.5307 -2.4008 PRESSURE: 6638000 38.6912 -40.6952 37.7747 -40.6959 172.061 -9.02508 37.7737 -9.02564 178.386 GPRESSURE: 6638000 95.139 -42.6219 4.46217 -126.906 194.931 -33.5113 98.8823 12.117 210.12 PRESSAVG: 6638000 17.2747 20.9055 19.0056 20.9055 15.5924 5.4484 19.0056 5.44839 5.29734 GPRESSAVG: 6638000 17.3109 20.8764 19.1628 20.3027 15.4222 5.10611 18.6049 5.44461 5.38931 TIMING: 6638000 CPU: 17405.5, 0.00257005/step Wall: 17405.5, 0.00257005/step, 2.40014 hours remaining, 209.929688 MB of memory in use. ENERGY: 6638000 604.8921 1904.0902 1824.1387 107.5636 -213267.4887 18354.9401 0.0000 0.0000 34591.1430 -155880.7210 299.4582 -190471.8641 -155784.2943 299.1119 129.7126 166.7300 562304.3496 12.7215 12.7075 PRESSURE: 6639000 -111.955 -84.4328 -135.717 -84.4339 -319.526 128.062 -135.719 128.061 -118.518 GPRESSURE: 6639000 -61.2783 -136.316 -104.176 -87.6227 -329.512 134.602 -200.718 12.8011 -47.9151 PRESSAVG: 6639000 31.4734 -2.22433 7.12374 -2.22437 -58.0606 40.6384 7.12369 40.6385 21.9351 GPRESSAVG: 6639000 31.5213 -2.77979 7.26946 -1.88836 -57.9152 40.3611 6.772 40.61 21.9257 TIMING: 6639000 CPU: 17408.1, 0.00257803/step Wall: 17408.1, 0.00257803/step, 2.40688 hours remaining, 209.929688 MB of memory in use. ENERGY: 6639000 626.3863 1898.5392 1849.8615 107.2242 -212599.2104 17749.5558 0.0000 0.0000 34393.6546 -155973.9888 297.7485 -190367.6434 -155877.5976 298.6609 -183.3331 -146.2352 562401.4422 -1.5507 -1.4894 PRESSURE: 6640000 -83.5704 -65.133 110.568 -65.133 10.8956 -47.8956 110.567 -47.8967 -287.173 GPRESSURE: 6640000 -37.8861 -42.1043 -57.9441 -24.5056 26.2679 -48.582 173.308 -10.6851 -255.883 PRESSAVG: 6640000 40.5413 9.92301 41.3649 9.92301 -14.579 9.36808 41.3648 9.36809 8.42938 GPRESSAVG: 6640000 40.692 10.1888 40.9902 9.78816 -14.4972 9.65479 41.3212 9.70213 8.47253 TIMING: 6640000 CPU: 17410.7, 0.00258192/step Wall: 17410.7, 0.00258192/step, 2.40979 hours remaining, 209.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6640000 667.7910 1867.2208 1814.8388 102.7686 -213259.2225 18251.1194 0.0000 0.0000 34635.5499 -155919.9339 299.8426 -190555.4838 -155827.8602 298.7659 -119.9492 -89.1671 562465.4513 11.4639 11.5558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6640000 WRITING COORDINATES TO RESTART FILE AT STEP 6640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17414.7 LDB: ============== END OF LOAD BALANCING =============== 17414.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17414.7 LDB: ============= START OF LOAD BALANCING ============== 17415 LDB: Largest compute 5796 load 0.023395 is 19.5% of average load 0.119724 LDB: Average compute 0.001350 is 1.1% of average load 0.119724 LDB: TIME 17415 LOAD: AVG 0.119724 MAX 0.167569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17415 LOAD: AVG 0.119724 MAX 0.167569 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 17415 LOAD: AVG 0.119724 MAX 0.167569 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: ============== END OF LOAD BALANCING =============== 17415 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17415 PRESSURE: 6641000 136.674 -54.7639 54.5035 -54.7644 -232.629 -56.3796 54.5047 -56.3795 -98.4839 GPRESSURE: 6641000 126.063 -122.379 122.077 2.30058 -134.779 -131.333 24.4134 -27.3124 -81.8527 PRESSAVG: 6641000 10.5262 -15.9327 6.2545 -15.9327 -22.8735 -17.0753 6.25448 -17.0752 9.86922 GPRESSAVG: 6641000 10.474 -15.7404 6.43718 -16.1374 -22.6835 -16.9895 6.12538 -17.4758 9.84758 TIMING: 6641000 CPU: 17413.3, 0.00260421/step Wall: 17413.3, 0.00260421/step, 2.42987 hours remaining, 208.589844 MB of memory in use. ENERGY: 6641000 654.2665 1861.3505 1830.4583 99.8448 -212905.2565 18031.7770 0.0000 0.0000 34548.5127 -155879.0466 299.0891 -190427.5593 -155787.2957 299.3266 -64.8132 -30.1897 561921.1970 -0.8260 -0.7873 PRESSURE: 6642000 101.418 -184.621 -19.4915 -184.622 -240.991 92.1786 -19.4918 92.1786 56.699 GPRESSURE: 6642000 105.415 -217.823 -14.487 -187.887 -224.482 139.949 13.9933 96.0974 140.789 PRESSAVG: 6642000 1.42874 -9.22674 3.00883 -9.22671 -27.6 7.29072 3.00883 7.29075 27.6784 GPRESSAVG: 6642000 1.45077 -9.26115 3.13392 -9.37705 -27.6915 6.8996 3.33389 7.31951 27.826 TIMING: 6642000 CPU: 17415.9, 0.00257412/step Wall: 17415.9, 0.00257412/step, 2.40109 hours remaining, 208.589844 MB of memory in use. ENERGY: 6642000 649.7259 1836.7597 1804.3236 110.0172 -212721.6612 17915.8452 0.0000 0.0000 34624.9111 -155780.0784 299.7505 -190404.9895 -155688.3993 298.8645 -27.6247 7.2407 562569.3471 0.5024 0.5284 PRESSURE: 6643000 -208.222 -32.7495 139.072 -32.7508 28.2172 -50.1962 139.073 -50.1957 -27.5375 GPRESSURE: 6643000 -172.031 -45.0353 86.4808 -22.774 80.1444 -107.443 104.862 -16.1616 1.28359 PRESSAVG: 6643000 -2.47093 0.848693 -32.3559 0.848711 24.723 7.6422 -32.356 7.64217 -0.0501339 GPRESSAVG: 6643000 -2.56069 0.976215 -32.8819 1.31517 24.7574 7.55 -31.9722 8.13985 0.19248 TIMING: 6643000 CPU: 17418.4, 0.00257332/step Wall: 17418.4, 0.00257332/step, 2.39962 hours remaining, 208.589844 MB of memory in use. ENERGY: 6643000 649.8209 1895.7592 1847.4145 104.0421 -213004.5117 18223.8514 0.0000 0.0000 34462.9973 -155820.6263 298.3488 -190283.6237 -155722.7943 299.0484 -69.1807 -30.2009 562782.8783 7.4006 7.4631 PRESSURE: 6644000 -179.775 -26.466 -84.4057 -26.4652 -54.3462 40.389 -84.4058 40.3888 -31.0051 GPRESSURE: 6644000 -131.711 -36.9691 -35.5177 -3.1505 -65.141 62.9465 -100.525 31.2776 19.1238 PRESSAVG: 6644000 -12.9362 33.5888 12.8932 33.5888 34.4777 8.84092 12.8931 8.84102 -17.8396 GPRESSAVG: 6644000 -12.6548 33.4335 13.121 33.795 34.5722 8.96787 13.011 8.46145 -17.9504 TIMING: 6644000 CPU: 17421, 0.00256564/step Wall: 17421, 0.00256564/step, 2.39175 hours remaining, 208.589844 MB of memory in use. ENERGY: 6644000 655.0934 1886.0326 1835.6854 108.7645 -212797.4784 18059.7224 0.0000 0.0000 34522.2027 -155729.9774 298.8614 -190252.1802 -155633.1153 299.2172 -88.3755 -59.2429 563000.0472 1.2339 1.3224 LDB: ============= START OF LOAD BALANCING ============== 17425 LDB: ============== END OF LOAD BALANCING =============== 17425 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17425 LDB: ============= START OF LOAD BALANCING ============== 17425.3 LDB: Largest compute 5785 load 0.024000 is 20.0% of average load 0.119791 LDB: Average compute 0.001352 is 1.1% of average load 0.119791 LDB: TIME 17425.3 LOAD: AVG 0.119791 MAX 0.170938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17425.3 LOAD: AVG 0.119791 MAX 0.170938 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 17425.3 LOAD: AVG 0.119791 MAX 0.170938 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 17425.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17425.3 PRESSURE: 6645000 -248.029 2.74419 158.215 2.74615 -75.4955 163.649 158.213 163.651 -301.46 GPRESSURE: 6645000 -160.763 84.4246 110.55 -44.4934 -69.8305 133.328 110.738 201.6 -296.115 PRESSAVG: 6645000 -15.4258 -12.1401 -9.98809 -12.1401 20.7178 30.3861 -9.98805 30.3861 12.1905 GPRESSAVG: 6645000 -15.6794 -12.1827 -9.92543 -12.5243 20.6547 30.5428 -10.7339 30.3754 12.4452 TIMING: 6645000 CPU: 17423.6, 0.0025769/step Wall: 17423.6, 0.0025769/step, 2.40153 hours remaining, 209.613281 MB of memory in use. ENERGY: 6645000 656.8674 1912.9839 1832.5472 98.8734 -212322.1273 17743.8282 0.0000 0.0000 34346.5913 -155730.4360 297.3411 -190077.0273 -155633.4639 299.6998 -208.3283 -175.5695 560940.6374 5.8275 5.8069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6645000 WRITING COORDINATES TO RESTART FILE AT STEP 6645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6646000 -6.5212 16.8779 116.138 16.8787 -154.73 125.507 116.137 125.508 -286.492 GPRESSURE: 6646000 16.2543 59.8914 63.9591 5.51106 -87.9437 141.715 147.929 25.7863 -279.776 PRESSAVG: 6646000 -25.3375 -17.5705 2.05103 -17.5705 42.668 -10.5455 2.05103 -10.5454 -18.3252 GPRESSAVG: 6646000 -25.0176 -17.5208 1.61392 -17.5215 42.3625 -10.1602 2.50844 -10.7523 -18.337 TIMING: 6646000 CPU: 17426.3, 0.00271485/step Wall: 17426.3, 0.00271485/step, 2.52934 hours remaining, 209.613281 MB of memory in use. ENERGY: 6646000 655.4406 1866.3493 1849.5876 106.3709 -212629.0501 18173.7132 0.0000 0.0000 34490.3233 -155487.2651 298.5854 -189977.5885 -155394.0403 299.8510 -149.2477 -117.1550 565695.5558 -0.3316 -0.3307 PRESSURE: 6647000 -279.765 -4.34306 -77.5327 -4.34351 55.793 -109.025 -77.5332 -109.025 28.2109 GPRESSURE: 6647000 -240.702 32.8402 -114.799 -46.8516 62.3489 -29.3679 -2.44944 -124.615 98.8211 PRESSAVG: 6647000 -27.9886 22.7734 -2.17734 22.7734 40.0287 -0.103564 -2.17734 -0.103573 -1.10327 GPRESSAVG: 6647000 -28.2364 23.006 -2.34339 22.7229 40.3714 -0.516833 -2.21324 -0.0282475 -1.03433 TIMING: 6647000 CPU: 17428.9, 0.00257479/step Wall: 17428.9, 0.00257479/step, 2.39813 hours remaining, 209.648438 MB of memory in use. ENERGY: 6647000 629.2792 1855.9517 1829.2816 101.2577 -212797.6371 18176.2328 0.0000 0.0000 34635.0438 -155570.5903 299.8382 -190205.6341 -155477.7691 299.8322 -65.2538 -26.5108 563214.6019 3.6456 3.7002 PRESSURE: 6648000 58.4267 77.2724 -25.1707 77.2721 -322.552 -25.0105 -25.1706 -25.0102 -148.882 GPRESSURE: 6648000 35.9541 134.833 -54.7519 8.68499 -272.851 -76.6396 -9.69076 52.0992 -64.3234 PRESSAVG: 6648000 -7.45812 0.658063 1.26907 0.658038 18.3018 1.63264 1.26907 1.63264 12.3376 GPRESSAVG: 6648000 -7.61634 0.563918 1.57342 0.657152 18.5715 2.06821 1.16564 1.24717 12.402 TIMING: 6648000 CPU: 17431.4, 0.00256932/step Wall: 17431.4, 0.00256932/step, 2.39232 hours remaining, 209.847656 MB of memory in use. ENERGY: 6648000 627.9262 1844.5033 1868.4574 112.9559 -212547.4660 18052.0145 0.0000 0.0000 34569.7787 -155471.8301 299.2732 -190041.6087 -155380.6146 300.0156 -137.6688 -100.4067 563387.5526 7.7271 7.7857 LDB: ============= START OF LOAD BALANCING ============== 17435.5 LDB: ============== END OF LOAD BALANCING =============== 17435.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17435.5 LDB: ============= START OF LOAD BALANCING ============== 17435.7 LDB: Largest compute 5785 load 0.023842 is 19.9% of average load 0.119769 LDB: Average compute 0.001348 is 1.1% of average load 0.119769 LDB: TIME 17435.7 LOAD: AVG 0.119769 MAX 0.170677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17435.7 LOAD: AVG 0.119769 MAX 0.170677 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 17435.7 LOAD: AVG 0.119769 MAX 0.170677 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17435.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17435.7 PRESSURE: 6649000 36.0814 85.1725 -173.363 85.1731 -26.3598 -19.7663 -173.362 -19.7658 -148.3 GPRESSURE: 6649000 93.4604 141.35 -112.955 124.867 -30.4228 -59.9951 -146.006 40.9542 -96.0786 PRESSAVG: 6649000 -14.6286 6.72189 17.9417 6.72187 25.2634 -2.55816 17.9417 -2.55814 -6.77725 GPRESSAVG: 6649000 -14.3377 6.87416 17.2757 6.53565 24.7523 -2.45981 18.4281 -2.33821 -6.52015 TIMING: 6649000 CPU: 17434, 0.0025895/step Wall: 17434, 0.0025895/step, 2.41039 hours remaining, 208.589844 MB of memory in use. ENERGY: 6649000 603.8605 1906.8863 1842.2833 103.9117 -212675.7078 18042.3797 0.0000 0.0000 34585.6884 -155590.6979 299.4110 -190176.3863 -155495.2093 300.0091 -46.1929 -11.0137 562512.9107 1.2858 1.2982 PRESSURE: 6650000 -94.3117 151.91 25.3086 151.911 -218.167 -18.3094 25.3083 -18.3089 269.129 GPRESSURE: 6650000 -53.6789 134.686 108.367 89.9353 -183.557 -31.3364 -24.0212 -26.557 279.805 PRESSAVG: 6650000 4.15087 -6.76583 -20.2222 -6.76585 8.98239 -20.0985 -20.2222 -20.0985 -8.36974 GPRESSAVG: 6650000 4.01961 -6.98033 -19.6942 -6.20857 9.04061 -19.7996 -20.8309 -20.4035 -8.05962 TIMING: 6650000 CPU: 17436.6, 0.00257137/step Wall: 17436.6, 0.00257137/step, 2.3928 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6650000 647.5102 1934.8507 1846.1804 92.9249 -212726.7315 18009.7148 0.0000 0.0000 34429.0200 -155766.5306 298.0547 -190195.5506 -155673.9849 299.6408 -14.4500 14.1898 561744.3645 1.5878 1.6669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6650000 WRITING COORDINATES TO RESTART FILE AT STEP 6650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6651000 -124.698 -48.2598 49.012 -48.2597 -99.8433 -136.913 49.0121 -136.913 -109.799 GPRESSURE: 6651000 -101.366 -99.5933 3.96584 -44.7665 -91.1883 -99.9526 63.0298 -63.984 -52.7866 PRESSAVG: 6651000 -32.519 -17.7126 -12.6045 -17.7126 16.8257 -10.8013 -12.6045 -10.8013 2.4361 GPRESSAVG: 6651000 -32.5409 -18.1163 -12.799 -17.2484 17.0145 -10.8885 -12.5233 -10.131 2.16307 TIMING: 6651000 CPU: 17439.2, 0.0025852/step Wall: 17439.2, 0.0025852/step, 2.40495 hours remaining, 208.589844 MB of memory in use. ENERGY: 6651000 640.2059 1906.6328 1841.0060 102.0706 -212454.3806 17849.8874 0.0000 0.0000 34672.7413 -155441.8367 300.1646 -190114.5779 -155341.8486 299.6514 -111.4469 -81.7804 564304.0616 -4.4191 -4.4545 PRESSURE: 6652000 -446.773 4.82543 -85.5997 4.82485 -247.702 14.9919 -85.5997 14.9933 -163 GPRESSURE: 6652000 -416.279 -84.7561 -79.5287 58.6518 -219.278 -20.4618 -41.296 88.7754 -121.097 PRESSAVG: 6652000 -33.1754 30.1745 9.5233 30.1745 36.6097 5.28063 9.52328 5.2806 3.72275 GPRESSAVG: 6652000 -33.3197 30.5748 9.84727 29.5305 36.7103 5.51158 9.40521 5.03359 3.76208 TIMING: 6652000 CPU: 17441.7, 0.00256749/step Wall: 17441.7, 0.00256749/step, 2.38777 hours remaining, 208.589844 MB of memory in use. ENERGY: 6652000 620.8713 1888.4486 1829.9765 126.5923 -212332.6192 17753.8817 0.0000 0.0000 34649.0348 -155463.8140 299.9594 -190112.8488 -155373.3665 299.9851 -285.8252 -252.2183 562905.4241 2.3857 2.3842 LDB: ============= START OF LOAD BALANCING ============== 17445.8 LDB: ============== END OF LOAD BALANCING =============== 17445.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17445.8 LDB: ============= START OF LOAD BALANCING ============== 17446 LDB: Largest compute 5785 load 0.023635 is 19.7% of average load 0.119831 LDB: Average compute 0.001349 is 1.1% of average load 0.119831 LDB: TIME 17446 LOAD: AVG 0.119831 MAX 0.16974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 17446 LOAD: AVG 0.119831 MAX 0.16974 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.148 MB LDB: TIME 17446 LOAD: AVG 0.119831 MAX 0.16974 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17446 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17446 PRESSURE: 6653000 -229.083 92.0979 -29.808 92.0989 -143.27 29.6382 -29.8085 29.6385 -200.705 GPRESSURE: 6653000 -176.872 -17.617 -35.7906 130.622 -113.702 172.908 -38.5257 24.9843 -178.834 PRESSAVG: 6653000 14.0949 -23.7398 -21.0245 -23.7397 -9.84381 34.5052 -21.0245 34.5052 -2.24326 GPRESSAVG: 6653000 14.1344 -23.7275 -21.7644 -23.8204 -9.93424 34.0602 -20.6396 34.6912 -2.33571 TIMING: 6653000 CPU: 17444.3, 0.0025844/step Wall: 17444.3, 0.0025844/step, 2.40277 hours remaining, 209.359375 MB of memory in use. ENERGY: 6653000 661.3401 1835.7668 1874.8263 102.4858 -212706.1910 17972.3685 0.0000 0.0000 34454.1519 -155805.2516 298.2722 -190259.4036 -155703.2072 299.5097 -191.0191 -156.4696 561199.6730 0.6693 0.6215 PRESSURE: 6654000 -58.8279 -198.899 -18.6791 -198.9 -235.356 7.18033 -18.6795 7.17894 78.0819 GPRESSURE: 6654000 -11.7259 -239.737 64.276 -179.194 -186.062 9.32781 -32.2053 41.1516 80.1557 PRESSAVG: 6654000 13.0135 1.78677 18.8696 1.7868 -25.4537 -5.61284 18.8696 -5.61281 12.6247 GPRESSAVG: 6654000 13.0236 1.68216 19.4152 1.43499 -25.3044 -5.46622 18.8812 -6.0633 12.4872 TIMING: 6654000 CPU: 17446.9, 0.00257774/step Wall: 17446.9, 0.00257774/step, 2.39586 hours remaining, 209.359375 MB of memory in use. ENERGY: 6654000 591.0025 1902.4442 1844.7382 115.3450 -212572.9247 17810.4082 0.0000 0.0000 34725.1765 -155583.8101 300.6185 -190308.9866 -155487.8545 299.2540 -72.0339 -39.2107 561744.4884 0.0615 0.0688 PRESSURE: 6655000 -107.053 5.46829 -163.329 5.46759 -184.476 108.443 -163.329 108.442 -162.943 GPRESSURE: 6655000 -43.1668 56.0295 -98.8889 -42.5546 -118.806 78.052 -202.505 126.095 -180.115 PRESSAVG: 6655000 56.7625 -35.1964 -11.9942 -35.1964 -43.0201 4.3093 -11.9942 4.30932 -10.3342 GPRESSAVG: 6655000 56.789 -35.4083 -12.4764 -34.9393 -43.0696 4.19674 -11.8566 4.08206 -10.0216 TIMING: 6655000 CPU: 17449.5, 0.00257007/step Wall: 17449.5, 0.00257007/step, 2.38803 hours remaining, 209.359375 MB of memory in use. ENERGY: 6655000 599.5158 1794.8020 1849.9865 97.1990 -212200.1352 17904.0407 0.0000 0.0000 34586.4305 -155368.1608 299.4174 -189954.5913 -155268.1078 299.7402 -151.4905 -114.0294 563156.5777 1.1361 1.2326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6655000 WRITING COORDINATES TO RESTART FILE AT STEP 6655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6656000 -26.1976 30.8685 -25.4216 30.869 257.985 67.7934 -25.4218 67.7928 -168.389 GPRESSURE: 6656000 -17.7478 79.2053 -97.8553 -74.0204 285.779 99.7369 113.104 87.8358 -117.898 PRESSAVG: 6656000 4.81172 -24.1653 -18.02 -24.1653 7.3941 14.8839 -18.02 14.8839 12.7299 GPRESSAVG: 6656000 4.79874 -23.9094 -17.5437 -23.9835 7.11921 15.0937 -18.0398 15.0758 12.9225 TIMING: 6656000 CPU: 17452.1, 0.00259426/step Wall: 17452.1, 0.00259426/step, 2.40978 hours remaining, 209.359375 MB of memory in use. ENERGY: 6656000 620.1621 1858.7644 1811.9083 104.7404 -212817.8547 18261.4966 0.0000 0.0000 34566.0402 -155594.7428 299.2409 -190160.7830 -155499.7966 299.7739 21.1328 50.0445 563606.6993 8.3119 8.2802 LDB: ============= START OF LOAD BALANCING ============== 17456.1 LDB: ============== END OF LOAD BALANCING =============== 17456.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17456.1 LDB: ============= START OF LOAD BALANCING ============== 17456.4 LDB: Largest compute 5785 load 0.024780 is 20.7% of average load 0.119857 LDB: Average compute 0.001356 is 1.1% of average load 0.119857 LDB: TIME 17456.4 LOAD: AVG 0.119857 MAX 0.168639 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 17456.4 LOAD: AVG 0.119857 MAX 0.168639 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 17456.4 LOAD: AVG 0.119857 MAX 0.168639 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 17456.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17456.4 PRESSURE: 6657000 -328.843 -65.5484 -30.3823 -65.5486 37.9102 -73.8049 -30.3828 -73.8051 -144.698 GPRESSURE: 6657000 -217.668 -57.7207 -26.1745 -41.6149 49.2823 -143.841 19.549 -45.5198 -162.646 PRESSAVG: 6657000 -28.9862 -13.7048 22.3003 -13.7048 17 -14.373 22.3003 -14.3729 23.9682 GPRESSAVG: 6657000 -28.7827 -13.6159 22.4701 -13.3199 17.177 -14.094 22.3657 -14.4522 23.6001 TIMING: 6657000 CPU: 17454.7, 0.00258781/step Wall: 17454.7, 0.00258781/step, 2.40307 hours remaining, 209.667969 MB of memory in use. ENERGY: 6657000 594.2798 1846.3321 1855.7620 111.7547 -212655.9796 17902.5625 0.0000 0.0000 34438.4091 -155906.8795 298.1360 -190345.2887 -155808.1859 298.7295 -145.2102 -110.3440 562416.8438 3.9940 3.9981 PRESSURE: 6658000 122.03 -142.838 53.4202 -142.838 213.934 -38.5248 53.4205 -38.5262 263.111 GPRESSURE: 6658000 163.751 -149.799 42.7257 -88.9179 220.804 -44.5591 -3.4823 -56.6509 311.042 PRESSAVG: 6658000 -10.0874 10.5608 -19.8474 10.5608 10.5734 -7.14714 -19.8474 -7.14715 -1.97663 GPRESSAVG: 6658000 -10.0221 10.9342 -20.445 10.4006 10.7166 -7.16298 -19.6984 -7.4411 -1.83403 TIMING: 6658000 CPU: 17457.2, 0.00257131/step Wall: 17457.2, 0.00257131/step, 2.38703 hours remaining, 209.871094 MB of memory in use. ENERGY: 6658000 633.7015 1828.1272 1875.1634 120.3118 -213671.1128 18542.5179 0.0000 0.0000 34618.4357 -156052.8551 299.6945 -190671.2908 -155955.7197 298.3593 199.6915 231.8656 560153.2142 -0.4969 -0.3798 PRESSURE: 6659000 154.792 244.402 -52.351 244.4 -180.492 -40.9923 -52.3508 -40.9908 -13.147 GPRESSURE: 6659000 150.449 164.509 -55.1354 253.544 -122.762 -53.0897 -68.5907 28.9835 28.8914 PRESSAVG: 6659000 -3.8711 8.4431 -2.70405 8.44312 15.9033 -28.2965 -2.70407 -28.2965 9.72239 GPRESSAVG: 6659000 -4.11025 7.71637 -2.81584 8.55604 15.9964 -28.7478 -2.73365 -27.8614 9.57968 TIMING: 6659000 CPU: 17459.8, 0.00257468/step Wall: 17459.8, 0.00257468/step, 2.38945 hours remaining, 209.871094 MB of memory in use. ENERGY: 6659000 634.6037 1887.4704 1843.0098 95.7558 -212489.0539 18005.0039 0.0000 0.0000 34283.8638 -155739.3465 296.7980 -190023.2103 -155652.2313 298.6007 -12.9491 18.8597 561695.1483 7.2515 7.1553 PRESSURE: 6660000 168.957 -142.145 57.8969 -142.145 61.7218 -109.516 57.8961 -109.517 125.358 GPRESSURE: 6660000 289.496 -182.605 19.5501 -50.0787 76.1485 -86.9232 51.8795 -62.5126 92.3653 PRESSAVG: 6660000 5.61582 15.5859 -5.57095 15.586 10.4967 -7.21902 -5.57093 -7.21905 -28.4885 GPRESSAVG: 6660000 5.81545 16.0242 -4.74397 15.5524 10.161 -6.94777 -5.94399 -7.36986 -28.494 TIMING: 6660000 CPU: 17462.4, 0.00257512/step Wall: 17462.4, 0.00257512/step, 2.38914 hours remaining, 209.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6660000 603.4726 1932.9089 1846.9392 101.7040 -213345.9666 18342.7716 0.0000 0.0000 34471.3765 -156046.7939 298.4214 -190518.1703 -155946.3602 298.6238 118.6790 152.6701 561419.9998 -4.1254 -4.1725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6660000 WRITING COORDINATES TO RESTART FILE AT STEP 6660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17466.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17466.5 LDB: =============== DONE WITH MIGRATION ================ 17466.5 LDB: ============= START OF LOAD BALANCING ============== 17466.7 LDB: Largest compute 5785 load 0.025134 is 21.0% of average load 0.119818 LDB: Average compute 0.001355 is 1.1% of average load 0.119818 LDB: TIME 17466.7 LOAD: AVG 0.119818 MAX 0.168521 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.699 MB LDB: TIME 17466.7 LOAD: AVG 0.119818 MAX 0.168521 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: TIME 17466.7 LOAD: AVG 0.119818 MAX 0.168521 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17466.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17466.7 PRESSURE: 6661000 -242.345 -6.65394 134.828 -6.65382 -62.4216 8.87175 134.828 8.87147 -338.294 GPRESSURE: 6661000 -186.141 57.294 144.529 7.38364 -78.4809 -5.05115 112.569 68.4712 -277.733 PRESSAVG: 6661000 69.5232 6.31041 13.311 6.31041 -44.4173 12.6172 13.3111 12.6172 -13.3317 GPRESSAVG: 6661000 69.5342 6.13859 13.0353 6.5455 -43.9519 12.8737 13.0966 12.7199 -13.6214 TIMING: 6661000 CPU: 17465, 0.0026478/step Wall: 17465, 0.0026478/step, 2.45583 hours remaining, 209.089844 MB of memory in use. ENERGY: 6661000 635.5054 1938.3871 1815.0808 103.7699 -212771.7981 17944.3860 0.0000 0.0000 34541.4238 -155793.2451 299.0278 -190334.6689 -155697.2326 298.9003 -214.3538 -180.7849 563345.4171 3.9247 3.9870 PRESSURE: 6662000 125.584 -128.543 117.957 -128.543 -174.592 67.6731 117.957 67.6741 -258.57 GPRESSURE: 6662000 172.444 -120.398 152.879 -129.566 -198.302 121.019 87.5044 114.051 -198.103 PRESSAVG: 6662000 -13.2769 -14.286 1.54642 -14.286 -16.2952 -1.44438 1.54641 -1.44437 43.5132 GPRESSAVG: 6662000 -13.2614 -14.1572 1.53936 -14.3498 -16.3588 -1.25766 1.81551 -1.64512 43.4988 TIMING: 6662000 CPU: 17467.6, 0.00257441/step Wall: 17467.6, 0.00257441/step, 2.38705 hours remaining, 209.089844 MB of memory in use. ENERGY: 6662000 645.9764 1931.5476 1829.1953 116.1968 -212773.4738 18128.7576 0.0000 0.0000 34402.7045 -155719.0957 297.8269 -190121.8001 -155629.3498 299.3441 -102.5261 -74.6539 564860.9994 4.6470 4.6262 PRESSURE: 6663000 87.4713 50.8976 198.419 50.8979 177.493 -37.8962 198.419 -37.8964 62.1914 GPRESSURE: 6663000 114.33 19.8243 229.717 86.4897 230.898 -25.8668 96.5062 -6.26743 89.1812 PRESSAVG: 6663000 5.19267 -5.17785 28.5491 -5.17783 38.0489 18.9678 28.5491 18.9677 -30.5304 GPRESSAVG: 6663000 5.36383 -4.7937 28.483 -5.21543 37.7208 18.6263 28.59 19.2212 -30.7819 TIMING: 6663000 CPU: 17470.2, 0.00257828/step Wall: 17470.2, 0.00257828/step, 2.38992 hours remaining, 209.089844 MB of memory in use. ENERGY: 6663000 642.3609 1908.9396 1849.5960 103.3470 -213199.7116 18366.7393 0.0000 0.0000 34624.0021 -155704.7267 299.7426 -190328.7288 -155609.7139 299.5621 109.0519 144.8032 562219.3530 4.2371 4.1009 PRESSURE: 6664000 -90.3756 -10.6077 50.0113 -10.6082 9.13481 -5.74798 50.0116 -5.74733 109.415 GPRESSURE: 6664000 -85.4988 59.7525 35.9219 -49.7834 127.529 -114.631 37.124 -31.4842 91.6286 PRESSAVG: 6664000 1.44403 -8.39978 31.6488 -8.39974 -11.485 14.6523 31.6489 14.6523 9.71021 GPRESSAVG: 6664000 1.33375 -8.84366 31.5403 -8.54329 -11.3226 14.8652 31.4033 14.5212 9.65263 TIMING: 6664000 CPU: 17472.8, 0.00258256/step Wall: 17472.8, 0.00258256/step, 2.39317 hours remaining, 209.089844 MB of memory in use. ENERGY: 6664000 636.9754 1946.9560 1819.8313 101.2641 -212709.8053 18228.9381 0.0000 0.0000 34559.7135 -155416.1269 299.1861 -189975.8404 -155323.4118 299.8588 9.3913 44.5529 562400.2558 -0.1103 -0.1121 LDB: ============= START OF LOAD BALANCING ============== 17476.8 LDB: ============== END OF LOAD BALANCING =============== 17476.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17476.8 LDB: ============= START OF LOAD BALANCING ============== 17477 LDB: Largest compute 5785 load 0.026415 is 22.1% of average load 0.119767 LDB: Average compute 0.001360 is 1.1% of average load 0.119767 LDB: TIME 17477 LOAD: AVG 0.119767 MAX 0.166942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.289 MB LDB: TIME 17477 LOAD: AVG 0.119767 MAX 0.166942 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 17477 LOAD: AVG 0.119767 MAX 0.166942 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17477.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17477.1 PRESSURE: 6665000 113.049 -35.8602 91.9433 -35.8604 -95.5225 39.4802 91.9434 39.4803 -64.2907 GPRESSURE: 6665000 172.296 -70.3801 164.173 -38.8653 -63.9884 61.3621 97.806 25.8935 -43.6763 PRESSAVG: 6665000 28.8487 -22.1522 26.7637 -22.1522 -30.4713 18.0397 26.7637 18.0396 11.0705 GPRESSAVG: 6665000 28.916 -22.111 27.2207 -22.0699 -30.3546 17.7879 26.8695 18.1968 11.0393 TIMING: 6665000 CPU: 17475.4, 0.00259224/step Wall: 17475.4, 0.00259224/step, 2.40142 hours remaining, 208.519531 MB of memory in use. ENERGY: 6665000 599.4433 1896.2802 1815.5008 87.3963 -212710.5499 18103.0655 0.0000 0.0000 34814.5064 -155394.3574 301.3919 -190208.8638 -155297.5527 300.6583 -15.5882 21.5436 563165.9850 3.1493 3.2002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6665000 WRITING COORDINATES TO RESTART FILE AT STEP 6665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6666000 113.476 126.097 -75.6291 126.099 -114.532 -7.95509 -75.631 -7.95578 4.00303 GPRESSURE: 6666000 142.427 34.6715 -23.2725 197.231 -101.879 -38.5345 -76.5193 -70.347 54.1321 PRESSAVG: 6666000 -8.13122 22.0374 -37.0168 22.0374 9.02906 -18.4122 -37.0168 -18.4122 3.21313 GPRESSAVG: 6666000 -7.96924 21.8303 -37.1974 22.2654 8.90183 -18.3612 -37.1504 -18.4034 3.10615 TIMING: 6666000 CPU: 17479.2, 0.00388364/step Wall: 17479.2, 0.00388364/step, 3.59668 hours remaining, 208.519531 MB of memory in use. ENERGY: 6666000 659.2648 1900.6082 1856.7219 107.6512 -212770.4914 18211.5751 0.0000 0.0000 34576.8755 -155457.7946 299.3347 -190034.6701 -155369.7382 300.0423 0.9822 31.5599 563982.9563 1.3703 1.3462 PRESSURE: 6667000 -16.2777 74.4804 -89.5317 74.4808 -148.57 14.0952 -89.5307 14.0952 -320.467 GPRESSURE: 6667000 21.3871 9.11886 -120.135 23.4356 -117.405 12.9001 -40.082 11.3762 -284.99 PRESSAVG: 6667000 5.5248 -3.00308 -19.1683 -3.00309 -30.9992 -25.4039 -19.1683 -25.4039 27.6182 GPRESSAVG: 6667000 5.61279 -2.97436 -19.404 -3.22184 -31.0213 -25.508 -18.8947 -25.3944 27.6111 TIMING: 6667000 CPU: 17481.8, 0.00257439/step Wall: 17481.8, 0.00257439/step, 2.38346 hours remaining, 208.519531 MB of memory in use. ENERGY: 6667000 653.9900 1952.5005 1869.6321 108.0812 -212610.2475 17867.7210 0.0000 0.0000 34796.7656 -155361.5570 301.2383 -190158.3226 -155262.1244 300.0917 -161.7717 -127.0026 563482.6479 0.7146 0.7342 PRESSURE: 6668000 -259.268 0.480034 149.123 0.478783 -84.5218 108.309 149.121 108.309 -140.409 GPRESSURE: 6668000 -204.795 -40.9665 262.805 29.9648 -49.9733 132.748 95.2623 15.4902 -116.326 PRESSAVG: 6668000 15.3175 0.814948 -42.6583 0.814985 -33.0483 4.4978 -42.6584 4.49784 -7.03892 GPRESSAVG: 6668000 15.3755 0.869315 -42.523 0.841831 -32.8581 4.63733 -42.5731 4.54518 -7.04757 TIMING: 6668000 CPU: 17484.4, 0.00258719/step Wall: 17484.4, 0.00258719/step, 2.39459 hours remaining, 208.519531 MB of memory in use. ENERGY: 6668000 655.0275 1859.9017 1878.4266 104.5196 -213105.3537 18055.6508 0.0000 0.0000 34699.3582 -155852.4692 300.3950 -190551.8275 -155754.4236 299.5554 -161.3994 -123.6980 561975.8090 -8.2566 -8.1767 LDB: ============= START OF LOAD BALANCING ============== 17488.4 LDB: ============== END OF LOAD BALANCING =============== 17488.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17488.4 LDB: ============= START OF LOAD BALANCING ============== 17488.7 LDB: Largest compute 5784 load 0.026370 is 22.0% of average load 0.119750 LDB: Average compute 0.001360 is 1.1% of average load 0.119750 LDB: TIME 17488.7 LOAD: AVG 0.11975 MAX 0.172287 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.031 MB LDB: TIME 17488.7 LOAD: AVG 0.11975 MAX 0.172287 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 17488.7 LOAD: AVG 0.11975 MAX 0.172287 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17488.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17488.7 PRESSURE: 6669000 -25.4377 -37.7552 7.62921 -37.7547 75.6135 2.97172 7.62883 2.97202 28.0932 GPRESSURE: 6669000 -16.9201 -37.154 -1.34278 -116.185 135.551 28.0034 12.5792 -33.5794 57.9685 PRESSAVG: 6669000 27.1389 -21.9968 13.0173 -21.9969 -25.2932 -1.65274 13.0173 -1.65278 7.53394 GPRESSAVG: 6669000 27.0631 -21.8209 12.8937 -21.9907 -25.3562 -1.48374 12.8369 -1.55698 7.80644 TIMING: 6669000 CPU: 17487, 0.00259688/step Wall: 17487, 0.00259688/step, 2.40284 hours remaining, 208.007812 MB of memory in use. ENERGY: 6669000 639.5382 1890.2077 1821.0644 95.0878 -212932.2327 18137.1037 0.0000 0.0000 34401.1256 -155948.1055 297.8132 -190349.2311 -155849.5305 298.3774 26.0897 58.8664 561535.8802 3.1265 3.1711 PRESSURE: 6670000 -139.632 155.819 -52.5456 155.819 -396.519 -15.4409 -52.5457 -15.4393 -40.5783 GPRESSURE: 6670000 -112.158 148.553 16.0031 104.976 -349.101 10.6613 -79.5583 -36.2973 -16.0936 PRESSAVG: 6670000 -0.796872 19.8522 3.20659 19.8522 -11.7074 -0.60474 3.20655 -0.604775 22.1655 GPRESSAVG: 6670000 -0.443885 19.6952 3.08525 19.3482 -11.8661 -0.594622 3.52372 -0.572913 21.872 TIMING: 6670000 CPU: 17489.6, 0.00257963/step Wall: 17489.6, 0.00257963/step, 2.38616 hours remaining, 208.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6670000 680.1908 1866.5707 1850.0290 112.6144 -212775.9387 17954.6174 0.0000 0.0000 34391.7218 -155920.1945 297.7318 -190311.9163 -155823.5566 298.6350 -192.2433 -159.1178 564061.5217 3.2204 3.1873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6670000 WRITING COORDINATES TO RESTART FILE AT STEP 6670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6671000 111.347 -5.55277 -76.1204 -5.55482 -207.114 -50.4551 -76.1206 -50.4555 81.7259 GPRESSURE: 6671000 102.754 28.1617 -115.053 -35.6187 -137.661 -94.5634 -6.09777 -16.0169 122.604 PRESSAVG: 6671000 22.2284 13.3778 -13.7992 13.3779 -9.84913 16.6457 -13.7993 16.6456 14.2754 GPRESSAVG: 6671000 21.7317 13.5702 -13.6747 13.4394 -9.839 16.4858 -14.1711 16.3489 14.8781 TIMING: 6671000 CPU: 17492.2, 0.00259457/step Wall: 17492.2, 0.00259457/step, 2.39925 hours remaining, 208.007812 MB of memory in use. ENERGY: 6671000 624.8483 1897.8016 1816.6072 107.6856 -212915.3995 18143.4170 0.0000 0.0000 34433.3048 -155891.7351 298.0918 -190325.0399 -155799.0337 299.0258 -4.6804 29.2326 561962.9156 8.8849 8.9236 PRESSURE: 6672000 -164.877 22.5949 64.6436 22.5929 -201.661 77.006 64.6429 77.0058 -237.548 GPRESSURE: 6672000 -151.709 60.4716 19.2203 94.0077 -148.178 130.938 59.3231 67.5668 -210.028 PRESSAVG: 6672000 27.9896 -10.5559 -2.84555 -10.5559 20.7931 -7.97206 -2.84556 -7.97208 -16.8796 GPRESSAVG: 6672000 28.2229 -10.9301 -2.79774 -10.3474 20.6437 -8.06486 -2.84309 -7.84745 -16.9049 TIMING: 6672000 CPU: 17494.8, 0.00258487/step Wall: 17494.8, 0.00258487/step, 2.38957 hours remaining, 208.007812 MB of memory in use. ENERGY: 6672000 646.5642 1900.8151 1805.2573 107.3209 -212536.1616 17749.9705 0.0000 0.0000 34555.9133 -155770.3203 299.1532 -190326.2336 -155670.1970 299.0919 -201.3619 -169.9718 561672.0043 10.6344 10.6539 LDB: ============= START OF LOAD BALANCING ============== 17498.8 LDB: ============== END OF LOAD BALANCING =============== 17498.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17498.8 LDB: ============= START OF LOAD BALANCING ============== 17499 LDB: Largest compute 5785 load 0.027343 is 22.8% of average load 0.119717 LDB: Average compute 0.001366 is 1.1% of average load 0.119717 LDB: TIME 17499 LOAD: AVG 0.119717 MAX 0.169306 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.293 MB LDB: TIME 17499 LOAD: AVG 0.119717 MAX 0.169306 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: TIME 17499 LOAD: AVG 0.119717 MAX 0.169306 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17499 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17499.1 PRESSURE: 6673000 -125.998 -71.9688 -40.9479 -71.9677 -220.002 37.8225 -40.9473 37.8235 45.9895 GPRESSURE: 6673000 -103.899 14.0799 -53.3536 -107.323 -102.459 34.2762 7.17308 30.0737 14.1072 PRESSAVG: 6673000 24.0091 4.01209 -22.3885 4.01209 -24.2038 8.28605 -22.3885 8.28611 11.6714 GPRESSAVG: 6673000 23.8582 3.94261 -22.9023 4.12114 -24.0784 8.55234 -22.0617 8.06886 11.716 TIMING: 6673000 CPU: 17497.4, 0.00259469/step Wall: 17497.4, 0.00259469/step, 2.39792 hours remaining, 208.078125 MB of memory in use. ENERGY: 6673000 656.9112 1904.2099 1834.6484 104.3914 -213099.0120 18176.6014 0.0000 0.0000 34706.9956 -155715.2542 300.4611 -190422.2498 -155617.0430 299.4960 -100.0034 -64.0837 563643.8131 3.8256 3.8320 PRESSURE: 6674000 44.3144 -29.3912 0.0922841 -29.3918 70.6661 31.7444 0.0919033 31.7428 -43.5139 GPRESSURE: 6674000 109.403 -29.6744 121.118 17.1234 70.0433 -124.657 -126.636 70.841 -7.05448 PRESSAVG: 6674000 17.5749 6.45015 -10.4038 6.45013 -6.61963 12.4129 -10.4038 12.4129 8.52758 GPRESSAVG: 6674000 17.5646 6.83271 -10.3958 6.22204 -6.52357 12.1894 -10.5157 12.3883 8.35841 TIMING: 6674000 CPU: 17499.9, 0.00258336/step Wall: 17499.9, 0.00258336/step, 2.38674 hours remaining, 208.078125 MB of memory in use. ENERGY: 6674000 616.2621 1930.3486 1823.5828 97.6981 -213030.2641 18209.7616 0.0000 0.0000 34382.1006 -155970.5103 297.6485 -190352.6109 -155866.3332 299.3705 23.8222 57.4639 561445.5311 6.4943 6.4665 PRESSURE: 6675000 -205.392 -150.041 -22.746 -150.043 -128.907 16.2995 -22.7454 16.2974 -96.8854 GPRESSURE: 6675000 -126.742 -197.114 -34.4841 -130.39 -111.513 25.5634 -15.8423 33.7702 -94.5146 PRESSAVG: 6675000 -4.63044 -5.85587 -18.5778 -5.85587 33.896 2.7236 -18.5778 2.72359 -8.63827 GPRESSAVG: 6675000 -4.57865 -5.88479 -18.2154 -5.55845 33.5927 2.74273 -18.6552 2.87231 -8.62643 TIMING: 6675000 CPU: 17502.5, 0.00258298/step Wall: 17502.5, 0.00258298/step, 2.38567 hours remaining, 208.078125 MB of memory in use. ENERGY: 6675000 632.5749 1907.8086 1828.2424 114.5901 -212978.7619 18009.4501 0.0000 0.0000 34695.5009 -155790.5948 300.3616 -190486.0958 -155695.2134 298.8063 -143.7280 -110.9231 562772.0068 6.8758 6.7959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6675000 WRITING COORDINATES TO RESTART FILE AT STEP 6675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6676000 -62.5857 119.078 -57.7579 119.079 -60.506 -180.084 -57.7567 -180.084 86.2986 GPRESSURE: 6676000 -58.7242 38.8357 -14.6997 77.4393 -7.33819 -219.778 -62.7916 -199.544 136.387 PRESSAVG: 6676000 -10.3124 -36.7578 -1.52192 -36.7579 11.8744 -19.6615 -1.52193 -19.6615 -4.22567 GPRESSAVG: 6676000 -10.5894 -37.0087 -1.83271 -36.9135 12.1265 -19.4943 -1.68006 -19.8014 -4.26491 TIMING: 6676000 CPU: 17505.2, 0.00267287/step Wall: 17505.2, 0.00267287/step, 2.46795 hours remaining, 208.078125 MB of memory in use. ENERGY: 6676000 638.3017 1914.5571 1819.6309 123.6276 -212773.8823 18003.7115 0.0000 0.0000 34406.0158 -155868.0376 297.8555 -190274.0534 -155768.0072 298.7986 -12.2644 23.4415 560352.5806 -0.8879 -0.9093 LDB: ============= START OF LOAD BALANCING ============== 17509.2 LDB: ============== END OF LOAD BALANCING =============== 17509.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17509.2 LDB: ============= START OF LOAD BALANCING ============== 17509.5 LDB: Largest compute 5785 load 0.026270 is 21.9% of average load 0.119778 LDB: Average compute 0.001364 is 1.1% of average load 0.119778 LDB: TIME 17509.5 LOAD: AVG 0.119778 MAX 0.168959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.125 MB LDB: TIME 17509.5 LOAD: AVG 0.119778 MAX 0.168959 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.328 MB LDB: TIME 17509.5 LOAD: AVG 0.119778 MAX 0.168959 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17509.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17509.5 PRESSURE: 6677000 66.3686 18.0244 -121.331 18.024 61.1981 -104.981 -121.332 -104.98 -5.51575 GPRESSURE: 6677000 138.647 58.5277 -147.212 17.9962 81.8366 -110.797 -103.67 -58.0335 -9.2507 PRESSAVG: 6677000 -12.0564 10.3816 -18.7408 10.3816 19.4687 -4.55471 -18.7408 -4.55471 1.90942 GPRESSAVG: 6677000 -11.9982 10.6259 -18.6319 9.97554 19.418 -4.66101 -18.5018 -4.59553 1.80696 TIMING: 6677000 CPU: 17507.8, 0.00259354/step Wall: 17507.8, 0.00259354/step, 2.39398 hours remaining, 208.589844 MB of memory in use. ENERGY: 6677000 641.5342 1854.2363 1857.1202 106.8342 -213025.7671 18117.1216 0.0000 0.0000 34730.3893 -155718.5314 300.6636 -190448.9206 -155626.9516 298.7154 40.6836 70.4108 561536.2202 3.1073 3.0756 PRESSURE: 6678000 4.83313 -57.4031 -257.627 -57.4036 -164.778 -36.7116 -257.626 -36.7123 -22.6189 GPRESSURE: 6678000 56.9222 -22.3576 -206.191 -76.6801 -105.816 34.1217 -229.247 -79.222 -30.1857 PRESSAVG: 6678000 10.0153 3.84924 -7.57842 3.84925 6.47404 -16.4681 -7.57844 -16.4681 -14.134 GPRESSAVG: 6678000 10.0474 3.74387 -7.78145 3.83919 6.48688 -17.0232 -7.67851 -15.7962 -13.9378 TIMING: 6678000 CPU: 17510.4, 0.00257247/step Wall: 17510.4, 0.00257247/step, 2.37382 hours remaining, 208.589844 MB of memory in use. ENERGY: 6678000 633.3227 1879.3520 1822.2558 96.8737 -213242.8579 18304.9752 0.0000 0.0000 34523.7993 -155982.2792 298.8752 -190506.0784 -155893.3053 298.8617 -60.8545 -26.3599 562535.9644 0.7851 0.8655 PRESSURE: 6679000 -32.1023 44.5991 -117.824 44.5978 110.231 -30.3138 -117.824 -30.3139 -468.749 GPRESSURE: 6679000 -6.85597 96.1418 -180.317 24.1877 170.934 -40.2755 -87.2605 13.238 -448.409 PRESSAVG: 6679000 15.7928 6.65345 -10.2384 6.65346 32.2906 -23.7717 -10.2384 -23.7718 -25.231 GPRESSAVG: 6679000 15.5529 6.41722 -10.3506 7.14449 32.6447 -23.1251 -10.0724 -24.5423 -25.194 TIMING: 6679000 CPU: 17512.9, 0.00256998/step Wall: 17512.9, 0.00256998/step, 2.37081 hours remaining, 208.589844 MB of memory in use. ENERGY: 6679000 625.5857 1879.4258 1832.8609 118.0695 -213176.4108 18149.1965 0.0000 0.0000 34424.1330 -156147.1393 298.0124 -190571.2723 -156048.5511 298.0135 -130.2069 -94.7770 562568.9897 7.6175 7.6679 PRESSURE: 6680000 -247.671 18.1841 -32.1375 18.1841 -154.903 -48.3281 -32.1366 -48.3276 -47.9384 GPRESSURE: 6680000 -190.836 12.6176 37.658 -22.3936 -98.0157 11.4196 -39.0012 -17.8919 -44.3904 PRESSAVG: 6680000 7.10242 -16.7328 11.5814 -16.7328 -9.1455 25.2404 11.5814 25.2404 10.3449 GPRESSAVG: 6680000 6.95058 -16.0251 11.9108 -17.1474 -9.02736 25.1104 11.7347 25.5558 10.0809 TIMING: 6680000 CPU: 17515.5, 0.00257241/step Wall: 17515.5, 0.00257241/step, 2.37233 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6680000 673.0037 1914.2028 1833.4005 94.6049 -213120.5862 17986.8353 0.0000 0.0000 34676.4851 -155942.0539 300.1970 -190618.5390 -155855.9478 298.5216 -150.1710 -111.0805 560100.2743 2.7673 2.6681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6680000 WRITING COORDINATES TO RESTART FILE AT STEP 6680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17519.5 LDB: ============== END OF LOAD BALANCING =============== 17519.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17519.5 LDB: ============= START OF LOAD BALANCING ============== 17519.8 LDB: Largest compute 5785 load 0.026098 is 21.8% of average load 0.119675 LDB: Average compute 0.001364 is 1.1% of average load 0.119675 LDB: TIME 17519.8 LOAD: AVG 0.119675 MAX 0.168989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17519.8 LOAD: AVG 0.119675 MAX 0.168989 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 17519.8 LOAD: AVG 0.119675 MAX 0.168989 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 17519.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17519.8 PRESSURE: 6681000 143.715 -333.162 -86.425 -333.161 -4.94173 11.5625 -86.4265 11.5612 4.38815 GPRESSURE: 6681000 158.699 -360.499 -36.5185 -278.033 52.0806 10.3504 -52.6189 -47.7847 40.6623 PRESSAVG: 6681000 15.5503 -13.9796 -19.1017 -13.9797 -3.8135 5.40985 -19.1016 5.40987 10.7662 GPRESSAVG: 6681000 15.374 -14.1993 -19.0453 -13.8272 -3.65664 5.20949 -19.1983 5.26662 10.821 TIMING: 6681000 CPU: 17518.1, 0.00261072/step Wall: 17518.1, 0.00261072/step, 2.40694 hours remaining, 208.589844 MB of memory in use. ENERGY: 6681000 646.0342 1904.4610 1832.5057 102.8930 -213214.6169 18445.1168 0.0000 0.0000 34441.7079 -155841.8983 298.1645 -190283.6062 -155750.5599 298.6664 47.7205 83.8139 561725.7819 7.5010 7.5128 PRESSURE: 6682000 127.991 -11.1755 -29.7512 -11.175 75.8239 81.7658 -29.7507 81.7654 268.306 GPRESSURE: 6682000 208.989 -12.0431 -108.199 -48.1096 58.5537 103.825 -10.5836 125.074 298.742 PRESSAVG: 6682000 -12.5428 -3.77693 -29.9046 -3.77694 1.60012 28.1976 -29.9047 28.1976 28.8944 GPRESSAVG: 6682000 -12.2561 -3.84285 -29.9066 -3.09872 1.4879 28.2021 -30.0738 28.3075 28.9568 TIMING: 6682000 CPU: 17520.7, 0.00257635/step Wall: 17520.7, 0.00257635/step, 2.37453 hours remaining, 208.589844 MB of memory in use. ENERGY: 6682000 654.0990 1837.6282 1808.4255 102.8314 -213074.2973 18559.4415 0.0000 0.0000 34453.7817 -155658.0900 298.2690 -190111.8718 -155569.9799 298.9649 157.3737 188.7616 562471.9515 5.9839 6.0629 PRESSURE: 6683000 5.04151 99.2994 122.563 99.2989 138.376 -104.142 122.563 -104.141 -70.6372 GPRESSURE: 6683000 70.8379 134.623 83.2159 64.0004 143.668 -86.6858 138.316 28.8814 -35.1321 PRESSAVG: 6683000 49.2188 5.4873 11.6521 5.4873 -0.31045 -0.35534 11.652 -0.355296 -39.4394 GPRESSAVG: 6683000 49.0714 5.7155 11.3139 5.17056 -0.428687 -0.495036 12.0318 -0.459131 -39.3184 TIMING: 6683000 CPU: 17523.3, 0.00257421/step Wall: 17523.3, 0.00257421/step, 2.37185 hours remaining, 208.589844 MB of memory in use. ENERGY: 6683000 665.6605 1929.4907 1840.5460 106.2995 -212904.5242 18200.5739 0.0000 0.0000 34707.2356 -155454.7180 300.4632 -190161.9536 -155360.8875 299.6553 24.2603 59.7914 562250.0091 3.1563 3.1081 PRESSURE: 6684000 -168.125 69.472 48.4401 69.4725 -178.223 110.198 48.4396 110.198 -334.703 GPRESSURE: 6684000 -184.358 74.481 82.9802 137.249 -169.514 24.7582 37.2333 127.291 -238.983 PRESSAVG: 6684000 12.0543 40.2533 4.47087 40.2533 2.57539 2.59183 4.47087 2.59185 -15.6304 GPRESSAVG: 6684000 11.9475 40.1461 4.66479 40.0349 2.72241 2.27265 3.92698 2.66336 -16.0268 TIMING: 6684000 CPU: 17525.8, 0.00257156/step Wall: 17525.8, 0.00257156/step, 2.36869 hours remaining, 208.589844 MB of memory in use. ENERGY: 6684000 649.8947 1891.1429 1842.7286 105.5527 -212495.2970 17820.8564 0.0000 0.0000 34723.2963 -155461.8253 300.6022 -190185.1216 -155364.1841 300.0904 -227.0170 -197.6183 562071.9929 -0.3336 -0.4523 LDB: ============= START OF LOAD BALANCING ============== 17529.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17529.9 LDB: =============== DONE WITH MIGRATION ================ 17529.9 LDB: ============= START OF LOAD BALANCING ============== 17530.1 LDB: Largest compute 5785 load 0.025253 is 21.1% of average load 0.119725 LDB: Average compute 0.001364 is 1.1% of average load 0.119725 LDB: TIME 17530.1 LOAD: AVG 0.119725 MAX 0.168993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 17530.1 LOAD: AVG 0.119725 MAX 0.168993 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 17530.1 LOAD: AVG 0.119725 MAX 0.168993 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: ============== END OF LOAD BALANCING =============== 17530.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17530.1 PRESSURE: 6685000 -119.381 43.5664 -134.527 43.5658 165.885 4.27136 -134.527 4.2723 219.486 GPRESSURE: 6685000 -101.216 68.8584 -97.2591 -22.1034 205.712 83.1684 -67.1677 -82.4732 254.295 PRESSAVG: 6685000 13.5707 -7.78185 -12.6896 -7.78183 -8.6127 -2.45863 -12.6896 -2.45862 -6.00776 GPRESSAVG: 6685000 13.3927 -7.68904 -12.7403 -7.44988 -8.66251 -2.36822 -12.1931 -2.3083 -5.74998 TIMING: 6685000 CPU: 17528.4, 0.00259102/step Wall: 17528.4, 0.00259102/step, 2.3859 hours remaining, 209.671875 MB of memory in use. ENERGY: 6685000 644.9884 1863.3116 1851.8723 100.5242 -212994.5746 18368.9445 0.0000 0.0000 34587.5784 -155577.3553 299.4273 -190164.9337 -155475.4914 299.7738 88.6632 119.5970 562099.5392 -0.3499 -0.3399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6685000 WRITING COORDINATES TO RESTART FILE AT STEP 6685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6686000 312.194 195.176 -157.351 195.177 -16.4034 -76.2376 -157.352 -76.2383 -37.4413 GPRESSURE: 6686000 312.478 163.335 -131.926 203.925 28.1866 -128.832 -187.794 -34.0584 21.214 PRESSAVG: 6686000 -31.9729 -5.16419 19.5213 -5.16419 5.28235 17.6157 19.5213 17.6157 34.4661 GPRESSAVG: 6686000 -31.9523 -5.3941 19.5092 -5.41252 5.63382 17.3034 19.1231 17.5004 34.0797 TIMING: 6686000 CPU: 17531, 0.00259514/step Wall: 17531, 0.00259514/step, 2.38897 hours remaining, 209.796875 MB of memory in use. ENERGY: 6686000 618.7766 1812.6355 1834.6093 98.0504 -213060.4711 18425.7225 0.0000 0.0000 34671.7760 -155598.9007 300.1562 -190270.6767 -155502.9414 299.5905 86.1164 120.6262 562142.5927 2.5918 2.5871 PRESSURE: 6687000 74.7613 126.564 -58.238 126.564 -209.735 138.122 -58.2378 138.122 89.1804 GPRESSURE: 6687000 124.013 134.081 -43.2161 120.461 -94.3931 103.129 -67.0943 80.0688 29.8155 PRESSAVG: 6687000 13.584 -33.4891 23.0667 -33.4891 7.76812 -22.938 23.0667 -22.938 2.43595 GPRESSAVG: 6687000 13.9246 -33.0931 22.9621 -33.8996 7.62272 -22.6272 23.2708 -23.2375 2.37089 TIMING: 6687000 CPU: 17533.6, 0.00258903/step Wall: 17533.6, 0.00258903/step, 2.38262 hours remaining, 209.796875 MB of memory in use. ENERGY: 6687000 670.5196 1950.5769 1842.9836 93.8730 -213648.7467 18429.0906 0.0000 0.0000 34636.0371 -156025.6659 299.8468 -190661.7031 -155935.8413 298.9053 -15.2646 19.8118 562147.3498 7.9294 7.9727 PRESSURE: 6688000 64.6502 -106.492 3.44514 -106.492 28.3228 -62.9518 3.4465 -62.9523 -132.952 GPRESSURE: 6688000 88.5626 -41.9489 -12.7915 -199.187 45.5967 -36.6091 46.3377 -135.988 -69.5138 PRESSAVG: 6688000 13.842 19.0583 6.6501 19.0583 9.79732 21.4168 6.65008 21.4168 -25.9207 GPRESSAVG: 6688000 13.7605 19.1849 6.51606 19.1542 9.4575 21.5818 7.11292 21.3165 -25.538 TIMING: 6688000 CPU: 17536.2, 0.00257488/step Wall: 17536.2, 0.00257488/step, 2.36889 hours remaining, 209.796875 MB of memory in use. ENERGY: 6688000 665.0135 1887.8204 1826.7988 107.9434 -213471.7521 18245.9779 0.0000 0.0000 34611.6958 -156126.5021 299.6361 -190738.1980 -156032.5593 298.2227 -13.3263 21.5485 562006.8379 -0.7605 -0.7733 LDB: ============= START OF LOAD BALANCING ============== 17540.2 LDB: ============== END OF LOAD BALANCING =============== 17540.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17540.2 LDB: ============= START OF LOAD BALANCING ============== 17540.5 LDB: Largest compute 5785 load 0.025065 is 20.9% of average load 0.119692 LDB: Average compute 0.001363 is 1.1% of average load 0.119692 LDB: TIME 17540.5 LOAD: AVG 0.119692 MAX 0.170421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17540.5 LOAD: AVG 0.119692 MAX 0.170421 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 17540.5 LOAD: AVG 0.119692 MAX 0.170421 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17540.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17540.5 PRESSURE: 6689000 -529.925 -56.1847 95.681 -56.1845 -441.109 117.624 95.6806 117.626 -347.243 GPRESSURE: 6689000 -531.421 22.7672 101.059 -120.254 -440.898 105.703 114.936 125.059 -260.93 PRESSAVG: 6689000 -12.6238 26.3069 37.5122 26.3069 38.677 0.793551 37.5122 0.79354 -11.48 GPRESSAVG: 6689000 -12.652 26.2185 37.6123 26.4685 38.9199 0.968625 37.1145 1.00446 -11.6499 TIMING: 6689000 CPU: 17538.8, 0.00258636/step Wall: 17538.8, 0.00258636/step, 2.37873 hours remaining, 209.101562 MB of memory in use. ENERGY: 6689000 654.1676 1887.1350 1819.8186 99.6266 -212250.9081 17541.9634 0.0000 0.0000 34390.2522 -155857.9447 297.7191 -190248.1969 -155771.0003 298.2246 -439.4256 -411.0829 564248.6629 4.8577 4.8727 PRESSURE: 6690000 218.303 -181.861 106.296 -181.862 62.5071 157.22 106.295 157.221 -27.655 GPRESSURE: 6690000 239.078 -151.659 146.704 -195.524 118.806 170.009 24.6219 158.191 12.6968 PRESSAVG: 6690000 -25.8524 3.34722 19.7176 3.3472 19.826 -7.60604 19.7175 -7.6061 7.67857 GPRESSAVG: 6690000 -25.7724 3.14697 19.7573 3.35621 19.6653 -8.00048 19.2989 -8.01644 7.68676 TIMING: 6690000 CPU: 17541.3, 0.00257221/step Wall: 17541.3, 0.00257221/step, 2.36501 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6690000 608.1404 1873.6256 1818.7679 103.1670 -213208.1043 18410.5893 0.0000 0.0000 34554.7923 -155839.0218 299.1435 -190393.8141 -155735.1967 298.8885 84.3849 123.5268 561614.5579 0.5507 0.5266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6690000 WRITING COORDINATES TO RESTART FILE AT STEP 6690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6691000 109.979 215.338 -105.332 215.337 22.669 -38.1663 -105.331 -38.1652 -51.0224 GPRESSURE: 6691000 109.113 187.866 -71.8712 224.319 65.6923 63.3432 -94.1092 -151.42 7.15305 PRESSAVG: 6691000 -28.3597 0.417499 -4.81757 0.417504 28.9409 13.0466 -4.81758 13.0466 -0.848148 GPRESSAVG: 6691000 -28.5754 0.292364 -4.33333 0.491674 29.2158 13.1612 -5.34221 13.1444 -0.711815 TIMING: 6691000 CPU: 17544.2, 0.00288813/step Wall: 17544.2, 0.00288813/step, 2.65467 hours remaining, 209.136719 MB of memory in use. ENERGY: 6691000 665.4150 1860.1031 1834.9326 93.9069 -212997.0539 18380.7171 0.0000 0.0000 34675.5081 -155486.4711 300.1885 -190161.9792 -155390.8252 299.6357 27.2085 60.6529 562909.4976 -0.0890 -0.0238 PRESSURE: 6692000 -138.157 -125.113 -120.556 -125.114 2.18564 56.4098 -120.557 56.4101 72.4153 GPRESSURE: 6692000 -105.639 -71.4672 -150.447 -203.407 63.0615 -60.8504 -79.7708 58.7254 83.8802 PRESSAVG: 6692000 -3.09062 11.1773 11.2783 11.1773 27.2036 2.57801 11.2783 2.57795 -23.2804 GPRESSAVG: 6692000 -3.04823 11.3508 10.8593 11.1366 27.1685 2.30136 11.9469 2.20087 -23.4078 TIMING: 6692000 CPU: 17546.8, 0.00258335/step Wall: 17546.8, 0.00258335/step, 2.37381 hours remaining, 209.136719 MB of memory in use. ENERGY: 6692000 632.5674 1851.1671 1842.1575 110.1685 -212751.6296 18105.4924 0.0000 0.0000 34629.8837 -155580.1930 299.7936 -190210.0768 -155484.4959 299.5856 -21.1854 13.7676 562220.3510 0.2775 0.2375 LDB: ============= START OF LOAD BALANCING ============== 17550.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17550.8 LDB: =============== DONE WITH MIGRATION ================ 17550.8 LDB: ============= START OF LOAD BALANCING ============== 17551.1 LDB: Largest compute 5785 load 0.025075 is 20.9% of average load 0.119737 LDB: Average compute 0.001362 is 1.1% of average load 0.119737 LDB: TIME 17551.1 LOAD: AVG 0.119737 MAX 0.16994 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 17551.1 LOAD: AVG 0.119737 MAX 0.16994 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 17551.1 LOAD: AVG 0.119737 MAX 0.16994 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 17551.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 17551.1 Info: useSync: 0 useProxySync: 0 PRESSURE: 6693000 -4.51204 -34.467 24.4351 -34.4669 -56.8887 -139.801 24.4353 -139.802 -0.0467129 GPRESSURE: 6693000 49.7545 -95.674 -18.6834 38.026 17.0833 -164.488 55.6544 -109.629 -26.6017 PRESSAVG: 6693000 30.7708 -6.18011 -15.0305 -6.1801 -38.823 16.6161 -15.0305 16.616 -10.8055 GPRESSAVG: 6693000 30.5757 -6.2738 -14.9085 -6.05026 -38.7876 16.8635 -15.2863 16.5137 -10.6065 TIMING: 6693000 CPU: 17549.4, 0.00258674/step Wall: 17549.4, 0.00258674/step, 2.37621 hours remaining, 209.929688 MB of memory in use. ENERGY: 6693000 627.5791 1911.7051 1848.0013 114.8942 -212923.2728 18299.3600 0.0000 0.0000 34572.3283 -155549.4048 299.2953 -190121.7331 -155457.1762 299.7196 -20.4825 13.4121 563476.8616 -6.2859 -6.2728 PRESSURE: 6694000 -81.1206 -19.9883 -25.6832 -19.9882 -233.845 285.907 -25.6829 285.907 -166.039 GPRESSURE: 6694000 -18.6919 -5.85607 -1.51617 -39.4939 -219.725 313.225 -80.3379 216.704 -151.134 PRESSAVG: 6694000 15.0522 13.3604 25.1028 13.3604 7.72225 -23.373 25.1028 -23.373 -16.9579 GPRESSAVG: 6694000 15.1081 13.0336 25.2224 13.2237 7.40826 -24.0988 24.6551 -22.881 -16.5729 TIMING: 6694000 CPU: 17552, 0.00258092/step Wall: 17552, 0.00258092/step, 2.37014 hours remaining, 210.000000 MB of memory in use. ENERGY: 6694000 642.6935 1926.3701 1838.7413 109.4143 -212618.7746 18031.2238 0.0000 0.0000 34492.8068 -155577.5247 298.6069 -190070.3316 -155482.3836 299.8849 -160.3351 -129.8504 562739.6303 1.9389 1.9812 PRESSURE: 6695000 18.3994 -63.2109 5.50798 -63.211 -324.539 131.099 5.50889 131.1 -132.342 GPRESSURE: 6695000 73.4541 -41.6235 -78.9157 -111.887 -264.608 0.396631 63.075 86.1704 -143.173 PRESSAVG: 6695000 9.07207 -21.4361 -35.6149 -21.4361 -20.962 8.61033 -35.6149 8.61034 10.4417 GPRESSAVG: 6695000 9.01779 -21.3674 -35.3757 -21.2638 -20.8179 9.07146 -35.4268 8.24296 10.1914 TIMING: 6695000 CPU: 17554.6, 0.00257864/step Wall: 17554.6, 0.00257864/step, 2.36733 hours remaining, 210.000000 MB of memory in use. ENERGY: 6695000 626.6175 1857.4909 1837.7955 110.0616 -212431.0570 17771.2929 0.0000 0.0000 34554.5446 -155673.2540 299.1413 -190227.7986 -155586.5864 299.8622 -146.1606 -111.4423 560937.1497 -0.4827 -0.5362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6695000 WRITING COORDINATES TO RESTART FILE AT STEP 6695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6696000 198.671 -40.5381 -41.6187 -40.5377 -69.6066 135.758 -41.6175 135.758 -87.2725 GPRESSURE: 6696000 223.907 -75.3127 -99.8295 3.26814 -46.9418 159.548 31.4502 152.617 -29.0189 PRESSAVG: 6696000 -6.07392 15.3679 20.3674 15.3679 32.9274 -34.1739 20.3674 -34.174 -18.2009 GPRESSAVG: 6696000 -5.81725 15.3028 20.1972 15.0317 32.775 -34.5806 20.4801 -33.7091 -18.1451 TIMING: 6696000 CPU: 17557.2, 0.00265921/step Wall: 17557.2, 0.00265921/step, 2.44056 hours remaining, 210.125000 MB of memory in use. ENERGY: 6696000 636.5652 1875.3424 1835.3344 102.0092 -212938.4046 18099.2404 0.0000 0.0000 34478.8387 -155911.0744 298.4860 -190389.9131 -155816.2870 298.8944 13.9307 49.3153 559181.1885 2.8842 2.9375 LDB: ============= START OF LOAD BALANCING ============== 17561.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17561.2 LDB: =============== DONE WITH MIGRATION ================ 17561.2 LDB: ============= START OF LOAD BALANCING ============== 17561.5 LDB: Largest compute 5784 load 0.026392 is 22.0% of average load 0.119701 LDB: Average compute 0.001370 is 1.1% of average load 0.119701 LDB: TIME 17561.5 LOAD: AVG 0.119701 MAX 0.167807 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 17561.5 LOAD: AVG 0.119701 MAX 0.167807 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: TIME 17561.5 LOAD: AVG 0.119701 MAX 0.167807 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: ============== END OF LOAD BALANCING =============== 17561.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17561.5 PRESSURE: 6697000 84.5765 47.7705 266.992 47.7727 131.075 80.0941 266.991 80.0928 39.16 GPRESSURE: 6697000 107.539 82.0429 233.033 14.7358 142.347 90.4972 314.915 29.3224 105.018 PRESSAVG: 6697000 -23.6924 -37.7558 7.92564 -37.7558 20.6916 -13.4064 7.92564 -13.4064 14.0607 GPRESSAVG: 6697000 -23.7018 -37.7133 7.86929 -37.2523 21.0571 -13.1493 7.95265 -13.7242 13.8863 TIMING: 6697000 CPU: 17559.8, 0.00259372/step Wall: 17559.8, 0.00259372/step, 2.37974 hours remaining, 209.667969 MB of memory in use. ENERGY: 6697000 592.7861 1853.3997 1848.0500 110.4698 -213330.3597 18367.5050 0.0000 0.0000 34410.6346 -156147.5144 297.8955 -190558.1490 -156056.2106 298.2133 84.9372 118.3015 562230.1962 3.6866 3.7472 PRESSURE: 6698000 -82.9283 -57.5779 -143.616 -57.5783 17.0653 265.635 -143.615 265.635 176.824 GPRESSURE: 6698000 -84.1224 -9.80248 -211.362 -20.008 86.2668 239.306 -67.33 190.249 211.993 PRESSAVG: 6698000 16.0845 25.2175 21.6981 25.2174 -29.7226 22.7393 21.6981 22.7393 18.9955 GPRESSAVG: 6698000 16.1386 25.7955 21.7561 25.2131 -29.5944 22.515 21.9594 22.7574 18.9893 TIMING: 6698000 CPU: 17562.4, 0.00257805/step Wall: 17562.4, 0.00257805/step, 2.36465 hours remaining, 209.871094 MB of memory in use. ENERGY: 6698000 595.9472 1911.5109 1816.5888 106.6700 -213457.9189 18400.8830 0.0000 0.0000 34444.5438 -156181.7752 298.1891 -190626.3190 -156084.7541 297.2130 36.9870 71.3791 561554.0783 1.7858 1.8445 PRESSURE: 6699000 -226.497 201.37 -23.3069 201.37 -144.811 5.94775 -23.3082 5.94795 -102.532 GPRESSURE: 6699000 -201.921 204.648 -61.2728 174.652 -112.187 51.1975 -16.3832 -22.9101 -56.4661 PRESSAVG: 6699000 -14.0703 -6.30565 15.9673 -6.30568 7.06336 1.36811 15.9673 1.36815 3.50894 GPRESSAVG: 6699000 -13.9916 -6.68531 15.7968 -6.18897 6.8221 1.87462 15.8442 1.08058 3.68318 TIMING: 6699000 CPU: 17565, 0.00257943/step Wall: 17565, 0.00257943/step, 2.36519 hours remaining, 209.871094 MB of memory in use. ENERGY: 6699000 661.5088 1900.5417 1849.7764 120.8487 -212701.9913 18100.2498 0.0000 0.0000 34543.1752 -155525.8907 299.0429 -190069.0659 -155427.4948 298.4973 -157.9468 -123.5247 563826.8819 -1.1660 -1.1621 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6700000 WRITING COORDINATES TO RESTART FILE AT STEP 6700000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6700000 -261.363 -37.441 -32.3286 -37.4423 -112.861 -112.475 -32.3304 -112.476 -38.617 GPRESSURE: 6700000 -242.761 -18.9303 -44.4494 -30.9925 -36.3225 -165.311 -48.4609 -170.371 -34.246 PRESSAVG: 6700000 20.3235 -21.9637 -1.13728 -21.9637 -32.3471 -9.21693 -1.13727 -9.21697 -10.2517 GPRESSAVG: 6700000 20.0803 -21.8486 -1.12921 -22.2393 -32.0433 -9.55523 -0.962974 -9.18473 -10.5305 TIMING: 6700000 CPU: 17567.6, 0.00259018/step Wall: 17567.6, 0.00259018/step, 2.37433 hours remaining, 209.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6700000 625.3161 1913.9090 1854.8567 102.6787 -212574.1944 17774.9716 0.0000 0.0000 34723.5891 -155578.8731 300.6048 -190302.4623 -155482.3505 300.1489 -137.6137 -104.4431 560630.3081 -7.4251 -7.4978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700000 WRITING VELOCITIES TO RESTART FILE AT STEP 6700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17571.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17571.6 LDB: =============== DONE WITH MIGRATION ================ 17571.6 LDB: ============= START OF LOAD BALANCING ============== 17571.9 LDB: Largest compute 5785 load 0.025725 is 21.5% of average load 0.119750 LDB: Average compute 0.001361 is 1.1% of average load 0.119750 LDB: TIME 17571.9 LOAD: AVG 0.11975 MAX 0.167462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.418 MB LDB: TIME 17571.9 LOAD: AVG 0.11975 MAX 0.167462 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.441 MB LDB: TIME 17571.9 LOAD: AVG 0.11975 MAX 0.167462 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.441 MB LDB: ============== END OF LOAD BALANCING =============== 17571.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17571.9 PRESSURE: 6701000 -83.2462 43.7697 137.244 43.7706 42.7556 -34.7301 137.242 -34.73 -174.688 GPRESSURE: 6701000 -66.7651 92.0767 185.438 -58.1661 87.8725 -17.8118 114.315 -22.03 -147.34 PRESSAVG: 6701000 0.384996 12.6813 -15.1308 12.6813 -6.30733 20.3718 -15.1308 20.3718 10.9233 GPRESSAVG: 6701000 0.541593 12.7122 -15.2242 12.5028 -6.55922 20.5593 -15.1091 20.2894 11.1292 TIMING: 6701000 CPU: 17570.2, 0.00260416/step Wall: 17570.2, 0.00260416/step, 2.38642 hours remaining, 209.613281 MB of memory in use. ENERGY: 6701000 635.1431 1929.8487 1829.3461 100.7750 -212816.5506 18093.2144 0.0000 0.0000 34603.7918 -155624.4314 299.5677 -190228.2232 -155535.1087 299.5954 -71.7261 -42.0776 561587.3739 1.6670 1.7039 PRESSURE: 6702000 71.576 -34.2488 -29.0726 -34.2483 48.8542 -72.5946 -29.0725 -72.5944 23.7004 GPRESSURE: 6702000 166.286 -42.9134 -46.3615 -7.34728 102.433 -109.492 -1.46323 -99.3037 -22.2881 PRESSAVG: 6702000 -8.93396 14.287 -28.6818 14.287 -7.75514 7.15572 -28.6818 7.15572 21.123 GPRESSAVG: 6702000 -8.91336 14.2926 -28.685 14.9997 -7.49522 6.87505 -28.9189 7.24221 21.0787 TIMING: 6702000 CPU: 17572.7, 0.00258288/step Wall: 17572.7, 0.00258288/step, 2.3662 hours remaining, 209.816406 MB of memory in use. ENERGY: 6702000 647.4705 1848.5708 1837.9448 109.9603 -213315.9214 18433.2743 0.0000 0.0000 34909.8404 -155528.8603 302.2172 -190438.7007 -155429.0193 299.9498 48.0436 82.1436 562663.9998 1.4780 1.5567 PRESSURE: 6703000 -5.69685 19.2815 -150.861 19.2824 31.2371 -85.0225 -150.861 -85.0222 223.852 GPRESSURE: 6703000 28.4071 78.999 -195.233 4.1707 100.075 -77.6515 -92.8437 -2.15429 224.019 PRESSAVG: 6703000 -2.81202 4.08323 8.21198 4.08321 -7.68102 -6.09879 8.212 -6.09876 18.9289 GPRESSAVG: 6703000 -2.8206 4.07255 8.35363 3.85549 -7.74166 -5.95733 8.20562 -6.04834 19.1624 TIMING: 6703000 CPU: 17575.3, 0.0025769/step Wall: 17575.3, 0.0025769/step, 2.36002 hours remaining, 209.816406 MB of memory in use. ENERGY: 6703000 638.6054 1871.8769 1842.6158 101.5463 -213249.6668 18458.9904 0.0000 0.0000 34600.5560 -155735.4759 299.5397 -190336.0319 -155642.7080 299.5030 83.1309 117.5004 562174.5049 2.8119 2.8667 PRESSURE: 6704000 -121.35 -24.2284 7.59079 -24.2282 38.2334 74.9334 7.59016 74.9338 63.0583 GPRESSURE: 6704000 -51.9229 6.06679 -3.53476 1.33141 55.341 48.9645 -0.79273 72.4054 87.9551 PRESSAVG: 6704000 1.56632 9.08458 -3.79288 9.08459 -19.2523 -25.8626 -3.79287 -25.8626 -0.257563 GPRESSAVG: 6704000 1.35925 9.14702 -4.11073 9.2206 -19.1894 -25.4682 -3.71596 -25.9697 -0.160854 TIMING: 6704000 CPU: 17577.9, 0.00257948/step Wall: 17577.9, 0.00257948/step, 2.36166 hours remaining, 209.816406 MB of memory in use. ENERGY: 6704000 640.1656 1867.0703 1823.6935 109.8826 -213128.8157 18178.7095 0.0000 0.0000 34608.2449 -155901.0493 299.6062 -190509.2942 -155802.8620 299.4659 -6.6861 30.4577 560687.0450 -5.9812 -5.9970 LDB: ============= START OF LOAD BALANCING ============== 17581.9 LDB: ============== END OF LOAD BALANCING =============== 17581.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17581.9 LDB: ============= START OF LOAD BALANCING ============== 17582.2 LDB: Largest compute 5785 load 0.028711 is 24.0% of average load 0.119707 LDB: Average compute 0.001372 is 1.1% of average load 0.119707 LDB: TIME 17582.2 LOAD: AVG 0.119707 MAX 0.16785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 17582.2 LOAD: AVG 0.119707 MAX 0.16785 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 17582.2 LOAD: AVG 0.119707 MAX 0.16785 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17582.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17582.2 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6705000 WRITING COORDINATES TO RESTART FILE AT STEP 6705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6705000 129.363 -115.841 92.6625 -115.842 -3.70152 77.1962 92.6625 77.1971 148.324 GPRESSURE: 6705000 172.891 -22.9824 49.1675 -29.1812 44.4294 115.254 41.9924 175.33 143.523 PRESSAVG: 6705000 13.6489 -13.6954 -24.3142 -13.6954 -17.03 7.79603 -24.3142 7.79603 -22.3363 GPRESSAVG: 6705000 13.5833 -13.6865 -24.0328 -13.6435 -16.8588 7.87217 -24.6177 7.84287 -22.4132 TIMING: 6705000 CPU: 17581.5, 0.00355448/step Wall: 17581.5, 0.00355448/step, 3.25333 hours remaining, 209.226562 MB of memory in use. ENERGY: 6705000 657.2918 1849.1438 1839.5080 109.0265 -213075.9126 18215.3386 0.0000 0.0000 34487.0787 -155918.5252 298.5573 -190405.6040 -155818.3736 298.6869 91.3284 120.2811 561747.3423 -8.5725 -8.5629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6705000 PRESSURE: 6706000 -133.456 -152.898 -48.0754 -152.898 203.763 149.004 -48.0758 149.006 -186.216 GPRESSURE: 6706000 -65.3848 -92.818 -9.71177 -304.81 246.812 97.5721 -68.1741 132.67 -182.068 PRESSAVG: 6706000 1.1169 9.95146 3.45457 9.95151 15.611 -23.0575 3.45459 -23.0574 -12.5434 GPRESSAVG: 6706000 1.04969 10.0354 3.42579 9.61209 15.766 -23.5348 3.09283 -23.4408 -12.4679 TIMING: 6706000 CPU: 17584, 0.00258513/step Wall: 17584, 0.00258513/step, 2.36539 hours remaining, 209.226562 MB of memory in use. ENERGY: 6706000 654.1967 1957.6081 1811.4696 104.8670 -212943.7067 18017.3135 0.0000 0.0000 34360.2288 -156038.0229 297.4591 -190398.2518 -155954.7044 298.4984 -38.6362 -0.2137 560091.4617 1.3948 1.4493 PRESSURE: 6707000 -208.465 -132.282 -33.3382 -132.281 124.431 129.935 -33.337 129.936 142.819 GPRESSURE: 6707000 -123.758 -93.5319 -111.067 -105.174 172.442 156.679 15.7124 141.281 112.836 PRESSAVG: 6707000 20.8057 -3.74579 -7.06141 -3.74578 -16.5584 -18.757 -7.06143 -18.757 12.3452 GPRESSAVG: 6707000 20.892 -3.69945 -6.81195 -3.44554 -16.8193 -18.937 -6.69461 -18.1803 12.177 TIMING: 6707000 CPU: 17586.6, 0.00258059/step Wall: 17586.6, 0.00258059/step, 2.36052 hours remaining, 209.226562 MB of memory in use. ENERGY: 6707000 612.2091 1899.0414 1828.8598 112.6109 -212996.8701 18199.1563 0.0000 0.0000 34545.7027 -155799.2898 299.0648 -190344.9925 -155703.2332 298.5662 19.5949 53.8404 561254.7328 5.5308 5.4166 PRESSURE: 6708000 -79.0254 -42.7015 -79.5581 -42.7003 13.8384 66.9189 -79.559 66.9191 -40.5427 GPRESSURE: 6708000 -6.90684 -77.0113 -12.9018 -18.7116 9.06505 42.1645 -84.4497 86.8137 -20.6453 PRESSAVG: 6708000 5.77488 6.48095 -1.03764 6.48098 12.1406 23.1165 -1.03761 23.1165 -4.01169 GPRESSAVG: 6708000 5.43032 6.14458 -1.27471 6.28585 12.2418 23.2557 -1.07459 22.9615 -3.55114 TIMING: 6708000 CPU: 17589.2, 0.00258005/step Wall: 17589.2, 0.00258005/step, 2.35931 hours remaining, 209.226562 MB of memory in use. ENERGY: 6708000 632.8723 1862.1541 1807.6548 101.7715 -212428.4531 18028.6094 0.0000 0.0000 34409.2851 -155586.1058 297.8838 -189995.3909 -155491.8131 299.1865 -35.2432 -6.1624 563308.6525 4.6346 4.7070 LDB: ============= START OF LOAD BALANCING ============== 17593.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17593.2 LDB: =============== DONE WITH MIGRATION ================ 17593.2 LDB: ============= START OF LOAD BALANCING ============== 17593.5 LDB: Largest compute 5785 load 0.027881 is 23.3% of average load 0.119709 LDB: Average compute 0.001368 is 1.1% of average load 0.119709 LDB: TIME 17593.5 LOAD: AVG 0.119709 MAX 0.165205 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 17593.5 LOAD: AVG 0.119709 MAX 0.165205 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 17593.5 LOAD: AVG 0.119709 MAX 0.165205 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17593.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17593.5 PRESSURE: 6709000 297.887 -15.2781 -4.21011 -15.2796 45.475 -51.427 -4.20944 -51.4262 -14.7247 GPRESSURE: 6709000 347.067 -69.4702 -5.0798 -12.3588 44.2419 -82.0632 -59.2841 -42.073 24.4305 PRESSAVG: 6709000 28.2131 -14.1581 7.83906 -14.1581 3.67169 1.45227 7.83909 1.45224 -28.6506 GPRESSAVG: 6709000 28.7696 -13.7017 8.03651 -14.2269 3.40273 1.12059 8.08142 1.83766 -28.7962 TIMING: 6709000 CPU: 17591.8, 0.00259345/step Wall: 17591.8, 0.00259345/step, 2.37084 hours remaining, 207.875000 MB of memory in use. ENERGY: 6709000 652.3129 1889.5355 1819.6937 109.4459 -212923.0666 18141.6430 0.0000 0.0000 34700.7568 -155609.6788 300.4071 -190310.4356 -155520.4373 299.7109 109.5459 138.5798 561178.8582 1.0781 1.1254 PRESSURE: 6710000 367.592 76.5318 -69.9004 76.5332 -210.864 16.8569 -69.9001 16.8566 -1.54177 GPRESSURE: 6710000 367.029 45.0984 1.1384 107.834 -125.297 -37.6339 -107.905 0.606902 12.376 PRESSAVG: 6710000 46.9803 -23.0481 -3.67326 -23.0482 -20.7811 25.0236 -3.67325 25.0236 -27.2506 GPRESSAVG: 6710000 46.9458 -23.2014 -4.14846 -23.0635 -20.7259 25.0958 -3.64502 24.5091 -27.1538 TIMING: 6710000 CPU: 17594.4, 0.00257681/step Wall: 17594.4, 0.00257681/step, 2.35492 hours remaining, 207.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6710000 619.9948 1914.1735 1810.8047 108.4644 -213438.5700 18468.8727 0.0000 0.0000 34535.4672 -155980.7926 298.9762 -190516.2598 -155884.6499 299.3630 51.7287 84.7028 562674.7076 -0.3505 -0.3113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6710000 WRITING COORDINATES TO RESTART FILE AT STEP 6710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6711000 135.217 -68.7115 -74.0931 -68.7103 -12.4237 143.41 -74.0924 143.408 -103.229 GPRESSURE: 6711000 117.912 -90.2234 -66.6522 34.1249 28.6283 282.843 -57.354 68.0335 -23.5771 PRESSAVG: 6711000 -4.80432 -7.90686 -15.3888 -7.90685 13.8152 -12.8055 -15.3888 -12.8055 0.608483 GPRESSAVG: 6711000 -4.86278 -8.01659 -15.4819 -7.95879 14.1668 -12.6353 -15.2427 -12.3186 0.424493 TIMING: 6711000 CPU: 17597, 0.00261069/step Wall: 17597, 0.00261069/step, 2.38516 hours remaining, 207.875000 MB of memory in use. ENERGY: 6711000 635.4146 1875.8621 1842.3009 103.7596 -213264.4974 18332.2345 0.0000 0.0000 34591.0103 -155883.9154 299.4570 -190474.9257 -155777.8585 299.0161 6.5215 40.9879 564196.6959 3.2065 3.2429 PRESSURE: 6712000 88.1125 -10.0573 94.6388 -10.0573 -68.1112 153.427 94.6386 153.427 201.46 GPRESSURE: 6712000 99.8047 23.1105 92.671 44.8858 11.5983 229.597 43.7338 137.664 205.202 PRESSAVG: 6712000 18.1758 0.473521 -6.96553 0.473534 -32.3348 -15.9817 -6.96558 -15.9817 11.5674 GPRESSAVG: 6712000 18.2932 -0.078384 -6.88376 1.17736 -32.3792 -15.9087 -7.45466 -15.9781 11.5339 TIMING: 6712000 CPU: 17599.6, 0.00257362/step Wall: 17599.6, 0.00257362/step, 2.35057 hours remaining, 207.875000 MB of memory in use. ENERGY: 6712000 657.0574 1917.9275 1808.0431 113.8139 -213647.3680 18515.4139 0.0000 0.0000 34714.7068 -155920.4055 300.5279 -190635.1123 -155819.4842 298.6430 73.8203 105.5349 562486.7925 -0.8639 -0.8507 LDB: ============= START OF LOAD BALANCING ============== 17603.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17603.6 LDB: =============== DONE WITH MIGRATION ================ 17603.6 LDB: ============= START OF LOAD BALANCING ============== 17603.8 LDB: Largest compute 5785 load 0.025595 is 21.4% of average load 0.119718 LDB: Average compute 0.001362 is 1.1% of average load 0.119718 LDB: TIME 17603.8 LOAD: AVG 0.119718 MAX 0.166791 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.41 MB LDB: TIME 17603.8 LOAD: AVG 0.119718 MAX 0.166791 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.609 MB LDB: TIME 17603.8 LOAD: AVG 0.119718 MAX 0.166791 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.609 MB LDB: ============== END OF LOAD BALANCING =============== 17603.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17603.8 PRESSURE: 6713000 -269.636 -160.933 -27.707 -160.934 -247.287 -82.4386 -27.706 -82.4384 -263.753 GPRESSURE: 6713000 -156.802 -255.116 -79.9939 -72.6506 -243.305 -2.7365 -27.7815 -148.464 -265.637 PRESSAVG: 6713000 -3.08123 -7.93138 5.18602 -7.93135 -24.4652 7.54829 5.18604 7.54827 33.5518 GPRESSAVG: 6713000 -3.20962 -7.56625 5.28771 -8.96332 -24.8532 7.53966 5.54383 7.53201 33.9146 TIMING: 6713000 CPU: 17602.1, 0.00259181/step Wall: 17602.1, 0.00259181/step, 2.36647 hours remaining, 209.207031 MB of memory in use. ENERGY: 6713000 655.3341 1925.6541 1836.7391 109.2981 -212520.4409 17740.9372 0.0000 0.0000 34414.1601 -155838.3182 297.9260 -190252.4783 -155736.8265 298.4048 -260.2252 -221.9145 563059.8205 2.0018 1.9506 PRESSURE: 6714000 165.923 43.7507 27.6348 43.7499 -99.6054 -125.349 27.6348 -125.349 -129.561 GPRESSURE: 6714000 245.45 -9.18908 -38.0415 127.016 -105.511 -116.942 20.2657 -127.899 -99.62 PRESSAVG: 6714000 10.5193 13.47 2.93569 13.47 -17.0416 -11.1689 2.93571 -11.1689 -13.6501 GPRESSAVG: 6714000 10.7563 13.1608 3.19219 14.225 -17.1504 -11.6898 3.12349 -11.2729 -13.5021 TIMING: 6714000 CPU: 17604.7, 0.00257732/step Wall: 17604.7, 0.00257732/step, 2.35252 hours remaining, 209.410156 MB of memory in use. ENERGY: 6714000 665.5375 1915.0860 1826.9322 99.2439 -212814.0839 18084.1729 0.0000 0.0000 34514.2149 -155708.8965 298.7922 -190223.1114 -155608.8529 298.9572 -21.0811 13.4398 562520.2641 -6.7241 -6.6320 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6715000 WRITING COORDINATES TO RESTART FILE AT STEP 6715000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6715000 -150.887 -9.78912 -27.5771 -9.7875 -14.7401 62.8075 -27.5763 62.8059 -110.742 GPRESSURE: 6715000 -116.128 -31.4606 4.2996 3.55245 9.21001 97.8318 -58.4938 62.3594 -65.961 PRESSAVG: 6715000 9.56247 4.225 3.65764 4.22503 4.93126 14.4987 3.65764 14.4988 -2.35557 GPRESSAVG: 6715000 9.36283 4.3839 3.7302 4.04416 5.21285 14.823 3.64889 14.4168 -2.46561 TIMING: 6715000 CPU: 17607.3, 0.00258705/step Wall: 17607.3, 0.00258705/step, 2.36068 hours remaining, 209.410156 MB of memory in use. ENERGY: 6715000 660.5752 1955.5562 1821.7862 106.5956 -212845.8029 18145.3131 0.0000 0.0000 34405.5689 -155750.4077 297.8517 -190155.9766 -155657.8697 299.0509 -92.1228 -57.6262 561737.1575 4.0461 4.0367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6715000 WRITING VELOCITIES TO RESTART FILE AT STEP 6715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6716000 49.9696 46.8826 62.4947 46.8831 240.215 -22.1384 62.4956 -22.1385 -215.287 GPRESSURE: 6716000 49.0992 76.5986 98.1485 32.6573 301.42 -82.807 89.4762 85.6056 -172.839 PRESSAVG: 6716000 -31.4914 -16.0567 14.749 -16.0567 42.096 -24.6796 14.749 -24.6797 0.903566 GPRESSAVG: 6716000 -31.4527 -16.2036 15.0653 -16.3453 42.0833 -24.7627 14.2407 -24.9249 0.598086 TIMING: 6716000 CPU: 17609.9, 0.0025828/step Wall: 17609.9, 0.0025828/step, 2.35609 hours remaining, 209.410156 MB of memory in use. ENERGY: 6716000 679.9170 1911.8353 1831.9593 100.4791 -212876.1278 18179.8031 0.0000 0.0000 34536.7451 -155635.3890 298.9873 -190172.1340 -155537.8107 298.9043 24.9659 59.2267 562356.7445 3.8361 3.7429 LDB: ============= START OF LOAD BALANCING ============== 17613.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17613.9 LDB: =============== DONE WITH MIGRATION ================ 17613.9 LDB: ============= START OF LOAD BALANCING ============== 17614.2 LDB: Largest compute 5785 load 0.025029 is 20.9% of average load 0.119739 LDB: Average compute 0.001361 is 1.1% of average load 0.119739 LDB: TIME 17614.2 LOAD: AVG 0.119739 MAX 0.164716 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.984 MB LDB: TIME 17614.2 LOAD: AVG 0.119739 MAX 0.164716 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.059 MB LDB: TIME 17614.2 LOAD: AVG 0.119739 MAX 0.164716 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17614.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17614.2 PRESSURE: 6717000 -204.291 2.08987 164.466 2.09087 -138.762 -13.3324 164.466 -13.3317 -3.54679 GPRESSURE: 6717000 -168.471 74.5423 123.311 -87.2554 -134.279 14.7411 155.642 -14.4493 52.6931 PRESSAVG: 6717000 6.44185 4.32555 -0.770267 4.32553 5.68161 -10.8787 -0.770305 -10.8787 -16.6027 GPRESSAVG: 6717000 6.64938 4.25371 -0.617868 4.80073 5.69859 -11.0808 -0.411723 -10.6271 -16.7056 TIMING: 6717000 CPU: 17612.5, 0.00258468/step Wall: 17612.5, 0.00258468/step, 2.35709 hours remaining, 209.453125 MB of memory in use. ENERGY: 6717000 655.2661 1903.5666 1804.4363 90.6485 -212767.2818 18048.1069 0.0000 0.0000 34555.7013 -155709.5561 299.1514 -190265.2573 -155613.2336 299.1765 -115.5330 -83.3522 561319.1795 -1.4931 -1.4526 PRESSURE: 6718000 -13.7383 -89.7626 -23.1052 -89.7631 237.453 136.002 -23.1059 136.005 216.637 GPRESSURE: 6718000 67.5036 -74.2486 22.1477 -80.9688 244.306 226.332 -137.379 119.858 216.818 PRESSAVG: 6718000 -24.6674 -0.390735 0.83464 -0.390752 -21.9659 -8.57127 0.834633 -8.57126 33.5794 GPRESSAVG: 6718000 -24.8632 -0.401852 0.96085 -0.272721 -21.582 -8.38866 0.80411 -8.34919 33.5724 TIMING: 6718000 CPU: 17615.1, 0.00257062/step Wall: 17615.1, 0.00257062/step, 2.34355 hours remaining, 209.656250 MB of memory in use. ENERGY: 6718000 668.2803 1882.7347 1834.0503 105.3588 -213438.0128 18503.8537 0.0000 0.0000 34442.1232 -156001.6118 298.1681 -190443.7350 -155917.0917 299.2102 146.7841 176.2095 560047.4539 -4.3513 -4.2909 PRESSURE: 6719000 108.197 -64.5273 -111.74 -64.5292 41.0532 144.188 -111.739 144.189 -167.066 GPRESSURE: 6719000 114.058 -36.0493 -21.5524 -94.9823 72.3493 151.09 -87.1244 161.491 -119.763 PRESSAVG: 6719000 44.6902 -0.115794 5.7385 -0.115835 10.7752 -12.4576 5.7385 -12.4576 -41.1104 GPRESSAVG: 6719000 44.7821 -0.089964 5.35432 -0.4044 10.5149 -12.5265 5.94828 -12.6158 -40.9954 TIMING: 6719000 CPU: 17617.6, 0.00257207/step Wall: 17617.6, 0.00257207/step, 2.34416 hours remaining, 209.656250 MB of memory in use. ENERGY: 6719000 629.2143 1844.3015 1843.1547 106.4567 -213171.3939 18284.8278 0.0000 0.0000 34722.4454 -155740.9934 300.5949 -190463.4389 -155647.3093 298.1868 -5.9387 22.2146 563366.0601 4.7850 4.7672 PRESSURE: 6720000 -42.7622 -77.6844 156.872 -77.6857 -148.965 78.3311 156.872 78.3302 -29.6255 GPRESSURE: 6720000 -24.3462 -63.901 142.159 -28.8761 -98.2539 140.939 142.474 53.358 -8.89362 PRESSAVG: 6720000 -17.9555 3.09695 24.603 3.09699 21.4192 -7.64535 24.603 -7.64532 4.2728 GPRESSAVG: 6720000 -17.9805 3.09679 24.6682 2.89174 21.4174 -7.85387 24.3084 -7.76162 4.13654 TIMING: 6720000 CPU: 17620.2, 0.0025767/step Wall: 17620.2, 0.0025767/step, 2.34766 hours remaining, 209.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6720000 631.1082 1913.3914 1832.7313 98.2525 -212794.0064 18197.4512 0.0000 0.0000 34457.9100 -155663.1617 298.3048 -190121.0717 -155570.3304 298.6388 -73.7843 -43.8312 562722.3976 2.5788 2.5245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6720000 WRITING COORDINATES TO RESTART FILE AT STEP 6720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17624.3 LDB: ============== END OF LOAD BALANCING =============== 17624.3 LDB: =============== DONE WITH MIGRATION ================ 17624.3 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17624.6 LDB: Largest compute 5785 load 0.025062 is 20.9% of average load 0.119762 LDB: Average compute 0.001357 is 1.1% of average load 0.119762 LDB: TIME 17624.6 LOAD: AVG 0.119762 MAX 0.167745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.23 MB LDB: TIME 17624.6 LOAD: AVG 0.119762 MAX 0.167745 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.23 MB LDB: TIME 17624.6 LOAD: AVG 0.119762 MAX 0.167745 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17624.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17624.6 PRESSURE: 6721000 103.045 58.6734 125.857 58.6733 128.493 64.5993 125.857 64.5985 -53.4494 GPRESSURE: 6721000 185.28 23.1016 129.284 65.6167 187.661 -46.6158 120.938 118.191 -90.0107 PRESSAVG: 6721000 3.98038 1.90275 0.222208 1.90276 17.1455 4.38206 0.222237 4.38202 -11.5226 GPRESSAVG: 6721000 4.01345 1.56026 0.297619 1.6261 17.2536 4.61081 0.381329 4.61496 -11.7948 TIMING: 6721000 CPU: 17622.9, 0.00266445/step Wall: 17622.9, 0.00266445/step, 2.42687 hours remaining, 208.378906 MB of memory in use. ENERGY: 6721000 631.2553 1886.5387 1858.8554 112.3246 -213715.6192 18596.6479 0.0000 0.0000 34581.7218 -156048.2756 299.3766 -190629.9973 -155952.2170 298.4620 59.3629 94.3100 564274.9363 3.2011 3.1574 PRESSURE: 6722000 -1.78807 58.7892 4.70472 58.7881 106.994 205.098 4.70503 205.096 169.023 GPRESSURE: 6722000 -5.75521 114.099 9.44851 28.6473 93.4636 181.486 -53.4555 206.122 278.954 PRESSAVG: 6722000 -4.74844 -9.85625 -7.91635 -9.85623 11.7211 -16.0922 -7.91633 -16.0922 3.4958 GPRESSAVG: 6722000 -4.74671 -8.88755 -8.01782 -9.74267 11.7006 -16.646 -8.2281 -15.7551 3.51891 TIMING: 6722000 CPU: 17625.4, 0.00257137/step Wall: 17625.4, 0.00257137/step, 2.34138 hours remaining, 208.378906 MB of memory in use. ENERGY: 6722000 653.8735 1880.3109 1834.1901 115.6304 -213798.4984 18468.4613 0.0000 0.0000 34849.1648 -155996.8675 301.6919 -190846.0323 -155896.0111 298.6639 91.4096 122.2207 561517.3685 3.4895 3.4909 PRESSURE: 6723000 77.0498 127.201 176.463 127.201 -143.337 177.933 176.463 177.932 16.7942 GPRESSURE: 6723000 107.378 112.071 149.303 180.077 -144.283 182.302 132.71 85.9646 88.1558 PRESSAVG: 6723000 24.7537 -4.25623 -28.6174 -4.25624 -38.1008 -2.59937 -28.6174 -2.59936 -3.49328 GPRESSAVG: 6723000 24.7531 -5.16072 -28.5949 -4.35053 -38.068 -1.90795 -28.4566 -3.08758 -3.24014 TIMING: 6723000 CPU: 17628, 0.00256706/step Wall: 17628, 0.00256706/step, 2.33674 hours remaining, 208.378906 MB of memory in use. ENERGY: 6723000 620.8639 1947.0096 1821.6458 108.1738 -212969.1799 18137.3259 0.0000 0.0000 34674.7553 -155659.4056 300.1820 -190334.1609 -155558.6314 298.9977 -16.4978 17.0835 562189.5693 -5.6134 -5.5183 PRESSURE: 6724000 -111.625 -24.2202 47.3169 -24.2209 -174.94 -12.9399 47.317 -12.9405 82.7087 GPRESSURE: 6724000 -43.405 -79.0504 -53.6254 15.2537 -156.404 -22.1099 91.0797 -23.2468 96.7156 PRESSAVG: 6724000 47.531 5.66905 -3.38361 5.6691 -19.5273 5.81961 -3.38365 5.81966 -17.7494 GPRESSAVG: 6724000 47.5425 5.96141 -3.27677 5.73845 -19.3408 5.87558 -3.31877 5.8564 -18.0338 TIMING: 6724000 CPU: 17630.6, 0.00257008/step Wall: 17630.6, 0.00257008/step, 2.33877 hours remaining, 208.378906 MB of memory in use. ENERGY: 6724000 644.1087 1915.3395 1837.0576 112.1584 -213095.7514 18231.9973 0.0000 0.0000 34405.1894 -155949.9006 297.8484 -190355.0900 -155866.6538 299.0721 -67.9521 -34.3644 562096.5732 3.4181 3.3893 LDB: ============= START OF LOAD BALANCING ============== 17634.6 LDB: ============== END OF LOAD BALANCING =============== 17634.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17634.6 LDB: ============= START OF LOAD BALANCING ============== 17634.9 LDB: Largest compute 5785 load 0.024785 is 20.7% of average load 0.119787 LDB: Average compute 0.001356 is 1.1% of average load 0.119787 LDB: TIME 17634.9 LOAD: AVG 0.119787 MAX 0.169069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 17634.9 LOAD: AVG 0.119787 MAX 0.169069 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 17634.9 LOAD: AVG 0.119787 MAX 0.169069 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: ============== END OF LOAD BALANCING =============== 17634.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17634.9 PRESSURE: 6725000 283.629 41.8594 101.108 41.8594 -243.601 43.6506 101.109 43.6485 -400.486 GPRESSURE: 6725000 261.125 55.4541 77.7489 15.6566 -221.956 56.9411 103.915 62.2661 -305.225 PRESSAVG: 6725000 24.9355 -4.67197 -12.0828 -4.67195 -1.25008 -17.0936 -12.0828 -17.0935 -4.77022 GPRESSAVG: 6725000 25.0204 -4.39396 -12.7769 -4.77268 -1.39989 -16.7684 -11.7033 -17.2732 -4.89788 TIMING: 6725000 CPU: 17633.2, 0.0025869/step Wall: 17633.2, 0.0025869/step, 2.35336 hours remaining, 209.160156 MB of memory in use. ENERGY: 6725000 640.6466 1922.1045 1832.3249 113.4023 -213159.8373 18080.3820 0.0000 0.0000 34546.8768 -156024.1001 299.0750 -190570.9769 -155927.8311 298.7847 -120.1525 -88.6853 561238.1274 6.3051 6.2409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6725000 WRITING COORDINATES TO RESTART FILE AT STEP 6725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6726000 -341.416 104.046 -56.7141 104.045 -91.2746 -73.7811 -56.7129 -73.7825 104.674 GPRESSURE: 6726000 -272.278 150.994 -88.0466 131.878 -105.67 -37.6045 -122.745 -97.0846 125.477 PRESSAVG: 6726000 13.0127 22.5228 -6.8893 22.5228 -7.49928 0.419113 -6.88931 0.419126 12.563 GPRESSAVG: 6726000 12.9115 22.5181 -6.57846 22.8511 -7.65357 0.0662935 -6.77631 0.801503 12.7851 TIMING: 6726000 CPU: 17635.8, 0.00260545/step Wall: 17635.8, 0.00260545/step, 2.36951 hours remaining, 209.160156 MB of memory in use. ENERGY: 6726000 642.2695 1896.0613 1823.0986 108.8922 -212613.7983 17867.2058 0.0000 0.0000 34310.3326 -155965.9383 297.0272 -190276.2709 -155875.1402 298.5534 -109.3391 -84.1572 561744.6899 6.0255 6.0143 PRESSURE: 6727000 -183.959 -65.1663 -111.967 -65.1665 -190.612 -56.7005 -111.968 -56.6996 -368.361 GPRESSURE: 6727000 -172.566 13.4623 -90.1003 -85.3636 -105.808 -60.7696 -27.8711 36.6854 -371.262 PRESSAVG: 6727000 3.88558 -9.34203 -8.4104 -9.34208 15.1745 3.52905 -8.41041 3.52904 -23.3956 GPRESSAVG: 6727000 4.01749 -9.04653 -7.97924 -9.96684 15.439 3.78758 -8.42664 3.56761 -23.66 TIMING: 6727000 CPU: 17638.3, 0.00255581/step Wall: 17638.3, 0.00255581/step, 2.32366 hours remaining, 209.160156 MB of memory in use. ENERGY: 6727000 660.6645 1911.9597 1817.6814 108.4413 -212508.1973 17764.7405 0.0000 0.0000 34408.6405 -155836.0693 297.8782 -190244.7098 -155742.1482 298.2864 -247.6439 -216.5454 562485.0827 -1.4452 -1.4012 PRESSURE: 6728000 106.28 -18.1549 45.2354 -18.155 -36.1312 -154.077 45.2344 -154.076 93.2296 GPRESSURE: 6728000 132.352 -60.7116 72.1259 59.676 35.921 -258.576 33.0915 -155.027 95.557 PRESSAVG: 6728000 14.0845 -29.1103 -4.90252 -29.1103 46.6398 8.23701 -4.90257 8.23705 -55.975 GPRESSAVG: 6728000 14.0269 -29.7336 -4.80187 -28.6574 46.7065 8.49469 -5.24588 8.09398 -55.8575 TIMING: 6728000 CPU: 17640.9, 0.00256625/step Wall: 17640.9, 0.00256625/step, 2.33243 hours remaining, 209.160156 MB of memory in use. ENERGY: 6728000 628.1543 1898.5670 1798.4453 111.9560 -213350.0688 18370.1695 0.0000 0.0000 34598.2568 -155944.5198 299.5198 -190542.7766 -155856.5163 298.6396 54.4594 87.9434 560985.6834 1.5831 1.6253 LDB: ============= START OF LOAD BALANCING ============== 17644.9 LDB: ============== END OF LOAD BALANCING =============== 17644.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17644.9 LDB: ============= START OF LOAD BALANCING ============== 17645.2 LDB: Largest compute 5784 load 0.024845 is 20.7% of average load 0.119897 LDB: Average compute 0.001353 is 1.1% of average load 0.119897 LDB: TIME 17645.2 LOAD: AVG 0.119897 MAX 0.167938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17645.2 LOAD: AVG 0.119897 MAX 0.167938 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.793 MB LDB: TIME 17645.2 LOAD: AVG 0.119897 MAX 0.167938 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17645.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17645.2 PRESSURE: 6729000 -197.807 -6.26499 113.207 -6.26521 -56.4482 -8.27969 113.207 -8.27988 -150.545 GPRESSURE: 6729000 -169.675 -32.8089 82.4606 7.40642 -44.8383 -50.5397 61.3083 -53.5371 -93.0535 PRESSAVG: 6729000 22.7917 -15.4937 9.47691 -15.4937 -19.4875 -14.5466 9.47691 -14.5466 0.262802 GPRESSAVG: 6729000 22.7358 -14.9187 9.21142 -16.0533 -19.8469 -14.3075 9.89618 -14.7603 0.522741 TIMING: 6729000 CPU: 17643.5, 0.00258226/step Wall: 17643.5, 0.00258226/step, 2.34627 hours remaining, 208.589844 MB of memory in use. ENERGY: 6729000 618.4182 1881.4354 1851.8951 113.6541 -212823.4699 18066.7695 0.0000 0.0000 34399.0637 -155892.2341 297.7953 -190291.2977 -155788.7861 298.6227 -134.9335 -102.5224 564142.8898 1.1890 1.1372 PRESSURE: 6730000 54.2471 -32.4001 44.4918 -32.3995 221.909 89.9329 44.4924 89.9319 -95.3092 GPRESSURE: 6730000 76.9506 28.4161 6.15355 10.0049 225.241 156.922 -27.3677 127.141 -20.7388 PRESSAVG: 6730000 24.6976 -4.44704 14.2787 -4.44706 -1.44796 24.7341 14.2788 24.7341 -17.8427 GPRESSAVG: 6730000 24.2708 -4.90485 14.342 -4.20873 -1.3657 24.2502 13.8134 25.4019 -17.7529 TIMING: 6730000 CPU: 17646.1, 0.0025852/step Wall: 17646.1, 0.0025852/step, 2.34822 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6730000 625.9111 1874.3522 1831.4028 109.7408 -213042.0601 18271.6343 0.0000 0.0000 34493.8455 -155835.1734 298.6159 -190329.0189 -155742.2207 298.6181 60.2824 93.8178 561050.9126 1.8023 1.7174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6730000 WRITING COORDINATES TO RESTART FILE AT STEP 6730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6731000 145.605 126.001 -26.8864 125.999 -85.1611 2.15047 -26.8863 2.15078 102.175 GPRESSURE: 6731000 167.962 109.079 -0.756735 237.507 -34.3764 92.549 -69.5831 -14.7536 114.74 PRESSAVG: 6731000 37.9552 2.2648 19.6203 2.26482 -27.6588 17.8843 19.6202 17.8843 -22.51 GPRESSAVG: 6731000 37.98 2.48084 19.8572 2.32585 -27.5442 18.0766 19.7315 17.7 -22.7779 TIMING: 6731000 CPU: 17648.6, 0.00258988/step Wall: 17648.6, 0.00258988/step, 2.35176 hours remaining, 208.589844 MB of memory in use. ENERGY: 6731000 618.4056 1872.7269 1832.5003 107.7472 -213325.8336 18364.2379 0.0000 0.0000 34540.6745 -155989.5411 299.0213 -190530.2156 -155891.1050 298.7953 54.2062 82.7754 562676.8344 -4.0712 -4.1140 PRESSURE: 6732000 272.513 -18.4037 -30.7495 -18.403 -43.3364 -16.6176 -30.7494 -16.6203 267.718 GPRESSURE: 6732000 284.003 29.6282 -83.8394 -9.04437 -4.05484 -40.1323 -11.1271 -63.3725 303.082 PRESSAVG: 6732000 2.81258 -5.1279 36.2199 -5.12793 -17.5108 20.1475 36.2199 20.1475 22.4701 GPRESSAVG: 6732000 2.86119 -5.17116 35.629 -5.38682 -17.5459 19.9104 36.5929 20.305 22.6131 TIMING: 6732000 CPU: 17651.2, 0.00257284/step Wall: 17651.2, 0.00257284/step, 2.33557 hours remaining, 208.589844 MB of memory in use. ENERGY: 6732000 672.5589 1917.6728 1827.2141 108.7422 -213462.6892 18689.2829 0.0000 0.0000 34365.8671 -155881.3513 297.5080 -190247.2183 -155792.5397 298.6212 165.6316 194.3435 563456.5546 2.5906 2.6428 LDB: ============= START OF LOAD BALANCING ============== 17655.2 LDB: ============== END OF LOAD BALANCING =============== 17655.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17655.2 LDB: ============= START OF LOAD BALANCING ============== 17655.5 LDB: Largest compute 5784 load 0.025904 is 21.6% of average load 0.119800 LDB: Average compute 0.001356 is 1.1% of average load 0.119800 LDB: TIME 17655.5 LOAD: AVG 0.1198 MAX 0.167315 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17655.5 LOAD: AVG 0.1198 MAX 0.167315 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 17655.5 LOAD: AVG 0.1198 MAX 0.167315 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: ============== END OF LOAD BALANCING =============== 17655.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17655.5 PRESSURE: 6733000 124.383 -108.909 107.849 -108.908 96.4902 87.1462 107.849 87.1478 -44.4596 GPRESSURE: 6733000 154.371 -191.869 -11.2231 -101.929 159.978 87.3133 73.0634 107.313 -31.2498 PRESSAVG: 6733000 50.4313 -16.5219 -9.65455 -16.5219 -44.5709 -6.34261 -9.65455 -6.34263 -7.90504 GPRESSAVG: 6733000 50.6924 -16.4935 -8.93582 -16.0168 -44.7205 -6.19613 -9.95789 -6.62944 -7.90348 TIMING: 6733000 CPU: 17653.8, 0.0025808/step Wall: 17653.8, 0.0025808/step, 2.34208 hours remaining, 209.851562 MB of memory in use. ENERGY: 6733000 621.0009 1863.9334 1845.8649 111.3137 -213254.9785 18468.5083 0.0000 0.0000 34608.3583 -155735.9991 299.6072 -190344.3574 -155641.6464 298.4440 58.8044 94.3663 562364.7600 -0.6815 -0.6439 PRESSURE: 6734000 -138.657 45.1969 23.8476 45.1968 -58.0481 97.3084 23.8474 97.3098 -133.923 GPRESSURE: 6734000 -150.308 68.109 -41.6457 -54.5055 -42.7827 110.794 91.1806 109.991 -51.4646 PRESSAVG: 6734000 -16.4381 21.1114 3.65621 21.1114 15.7115 11.875 3.65616 11.875 17.9279 GPRESSAVG: 6734000 -16.5801 21.265 3.54416 20.4566 15.8982 12.1021 3.87386 12.1916 17.8873 TIMING: 6734000 CPU: 17656.4, 0.00257309/step Wall: 17656.4, 0.00257309/step, 2.33436 hours remaining, 210.054688 MB of memory in use. ENERGY: 6734000 670.9551 1886.4540 1836.9293 105.8196 -212962.8007 18286.6407 0.0000 0.0000 34656.4823 -155519.5197 300.0238 -190176.0020 -155426.1769 299.5409 -110.2093 -81.5184 563381.1083 5.7337 5.7351 PRESSURE: 6735000 -0.467779 38.2839 25.7522 38.2847 -301.124 -99.352 25.7523 -99.3533 -366.334 GPRESSURE: 6735000 39.8054 12.923 25.5216 -47.4745 -280.695 -133.496 -21.3378 -114.801 -333.155 PRESSAVG: 6735000 13.3696 34.2366 -2.38433 34.2366 -13.768 -23.6007 -2.38435 -23.6007 2.49865 GPRESSAVG: 6735000 13.2762 34.1564 -2.58639 34.619 -13.9537 -23.8132 -2.21913 -24.0812 2.8157 TIMING: 6735000 CPU: 17658.9, 0.00256254/step Wall: 17658.9, 0.00256254/step, 2.32408 hours remaining, 210.054688 MB of memory in use. ENERGY: 6735000 667.7490 1955.9219 1831.7759 107.0985 -212119.8135 17744.8096 0.0000 0.0000 34490.1963 -155322.2622 298.5843 -189812.4584 -155228.1318 299.9827 -222.6416 -191.3479 562697.4565 0.7001 0.7127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6735000 WRITING COORDINATES TO RESTART FILE AT STEP 6735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6736000 -249.506 -199.372 -49.1529 -199.372 -11.4342 -70.6159 -49.1522 -70.6143 -59.1094 GPRESSURE: 6736000 -230.791 -195.931 -52.6421 -159.101 37.1614 -24.1047 -155.891 -5.58802 -29.9174 PRESSAVG: 6736000 32.861 -24.7571 25.6161 -24.757 3.90491 -14.4961 25.6161 -14.4961 -32.4701 GPRESSAVG: 6736000 33.1092 -24.4467 25.9528 -24.7626 4.07988 -14.5784 25.6676 -14.1813 -32.7303 TIMING: 6736000 CPU: 17661.6, 0.00263263/step Wall: 17661.6, 0.00263263/step, 2.38692 hours remaining, 210.054688 MB of memory in use. ENERGY: 6736000 646.9959 1931.8751 1837.5767 121.9198 -212488.9807 17882.4266 0.0000 0.0000 34677.2547 -155390.9319 300.2037 -190068.1866 -155288.4072 300.5814 -106.6833 -74.5158 561967.1673 1.4319 1.4863 LDB: ============= START OF LOAD BALANCING ============== 17665.6 LDB: ============== END OF LOAD BALANCING =============== 17665.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17665.6 LDB: ============= START OF LOAD BALANCING ============== 17665.8 LDB: Largest compute 5784 load 0.025776 is 21.5% of average load 0.119728 LDB: Average compute 0.001355 is 1.1% of average load 0.119728 LDB: TIME 17665.8 LOAD: AVG 0.119728 MAX 0.166915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 17665.8 LOAD: AVG 0.119728 MAX 0.166915 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: TIME 17665.8 LOAD: AVG 0.119728 MAX 0.166915 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17665.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 17665.9 Info: useSync: 0 useProxySync: 0 PRESSURE: 6737000 -92.0532 -228.995 54.0833 -228.995 -115.601 210.281 54.0836 210.281 7.59659 GPRESSURE: 6737000 -75.0516 -273.129 64.531 -130.025 -72.5767 152.151 -2.14544 195.487 36.1758 PRESSAVG: 6737000 -9.88802 -21.1766 -33.2718 -21.1765 52.1024 10.6444 -33.2718 10.6444 -44.047 GPRESSAVG: 6737000 -10.0943 -21.2997 -33.3988 -21.016 52.2883 10.9818 -33.3121 10.2088 -43.7497 TIMING: 6737000 CPU: 17664.1, 0.00257772/step Wall: 17664.1, 0.00257772/step, 2.33642 hours remaining, 207.875000 MB of memory in use. ENERGY: 6737000 593.2558 1876.1905 1816.0396 104.8398 -212527.9706 18009.6275 0.0000 0.0000 34470.6568 -155657.3605 298.4151 -190128.0173 -155566.8923 300.1252 -66.6858 -37.1508 562051.0612 -0.6109 -0.5186 PRESSURE: 6738000 -46.6823 185.763 -71.7794 185.764 196.903 -38.0474 -71.7806 -38.047 -162.424 GPRESSURE: 6738000 -12.055 229.841 -21.0624 110.948 245.608 17.5294 -112.939 -59.4263 -141.583 PRESSAVG: 6738000 42.5244 7.53948 -6.41265 7.5395 -21.3682 -16.114 -6.41265 -16.114 -22.5691 GPRESSAVG: 6738000 42.8987 7.97587 -6.37375 7.39737 -21.5449 -16.1112 -6.46729 -15.7081 -22.9349 TIMING: 6738000 CPU: 17666.7, 0.00256633/step Wall: 17666.7, 0.00256633/step, 2.32538 hours remaining, 207.875000 MB of memory in use. ENERGY: 6738000 618.3667 1912.3170 1830.6384 135.9076 -212892.8255 18056.6325 0.0000 0.0000 34699.8256 -155639.1377 300.3991 -190338.9633 -155551.7274 299.2166 -4.0677 30.6569 561046.3983 -0.4710 -0.5270 PRESSURE: 6739000 -83.8449 62.2078 57.3257 62.208 -360.671 81.678 57.3263 81.6776 61.0957 GPRESSURE: 6739000 -19.089 66.0553 58.3858 63.1249 -330.714 58.8699 94.8584 84.635 60.0757 PRESSAVG: 6739000 49.1784 11.7171 6.60497 11.7171 -10.364 -2.21668 6.60498 -2.21665 -23.4141 GPRESSAVG: 6739000 49.3001 11.3654 6.5058 11.407 -10.3002 -2.27992 6.38286 -2.08763 -23.5745 TIMING: 6739000 CPU: 17669.3, 0.00256367/step Wall: 17669.3, 0.00256367/step, 2.32226 hours remaining, 207.875000 MB of memory in use. ENERGY: 6739000 616.6331 1890.6645 1838.4666 109.7668 -212709.2571 17797.6641 0.0000 0.0000 34568.3370 -155887.7251 299.2607 -190456.0620 -155793.6441 299.0033 -127.8066 -96.5757 561020.8960 5.1334 5.1418 PRESSURE: 6740000 -135.593 -24.5695 -8.78969 -24.5693 -187.226 -18.2188 -8.79062 -18.2201 -28.4594 GPRESSURE: 6740000 -106.576 -33.1278 -77.878 -52.4501 -130.696 -58.9692 -22.2779 -43.5468 -13.1129 PRESSAVG: 6740000 -15.4874 -4.29915 -0.721636 -4.29915 -16.1074 1.60242 -0.721624 1.60244 26.8451 GPRESSAVG: 6740000 -15.3573 -4.1638 -0.706637 -4.00903 -16.2196 1.68803 -0.603143 1.63731 27.0209 TIMING: 6740000 CPU: 17671.9, 0.00258235/step Wall: 17671.9, 0.00258235/step, 2.33846 hours remaining, 207.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6740000 634.3303 1991.7387 1833.2610 117.1295 -212642.5167 17926.6543 0.0000 0.0000 34604.6257 -155534.7771 299.5749 -190139.4028 -155442.1791 299.1883 -117.0928 -83.4616 563382.9858 -1.5832 -1.5187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6740000 WRITING COORDINATES TO RESTART FILE AT STEP 6740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17675.9 LDB: ============== END OF LOAD BALANCING =============== 17675.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17675.9 LDB: ============= START OF LOAD BALANCING ============== 17676.2 LDB: Largest compute 5784 load 0.024744 is 20.6% of average load 0.119852 LDB: Average compute 0.001350 is 1.1% of average load 0.119852 LDB: TIME 17676.2 LOAD: AVG 0.119852 MAX 0.170327 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 17676.2 LOAD: AVG 0.119852 MAX 0.170327 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 17676.2 LOAD: AVG 0.119852 MAX 0.170327 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 17676.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17676.2 PRESSURE: 6741000 -284.248 -5.941 -40.1231 -5.9421 -267.304 17.6146 -40.1236 17.6144 46.6307 GPRESSURE: 6741000 -257.329 -9.68853 -155.513 -54.7417 -228.516 78.6586 91.1827 5.64106 87.5709 PRESSAVG: 6741000 -23.2508 -35.4066 1.40585 -35.4066 23.0489 -11.1465 1.40581 -11.1465 3.359 GPRESSAVG: 6741000 -23.3927 -35.8097 1.07903 -35.0537 23.0195 -10.728 1.59928 -11.357 3.50989 TIMING: 6741000 CPU: 17674.5, 0.00261991/step Wall: 17674.5, 0.00261991/step, 2.37175 hours remaining, 209.671875 MB of memory in use. ENERGY: 6741000 651.3217 1900.9987 1811.6511 99.8466 -212632.3799 17971.2257 0.0000 0.0000 34509.0510 -155688.2852 298.7475 -190197.3361 -155593.7368 299.8149 -168.3068 -132.7581 563329.1948 1.0523 1.0455 PRESSURE: 6742000 122.413 101.6 42.6345 101.601 -59.1462 28.533 42.6349 28.5341 -220.603 GPRESSURE: 6742000 183.041 89.6606 7.20529 121.107 -38.3559 -72.4924 89.5515 78.7736 -189.55 PRESSAVG: 6742000 -14.019 -7.10654 13.7249 -7.10655 17.1071 -1.89424 13.7248 -1.89421 7.05833 GPRESSAVG: 6742000 -14.1784 -7.12154 13.6364 -7.30476 17.243 -2.68485 13.9513 -1.51168 7.26803 TIMING: 6742000 CPU: 17677, 0.00256963/step Wall: 17677, 0.00256963/step, 2.32552 hours remaining, 209.671875 MB of memory in use. ENERGY: 6742000 638.4028 1880.4691 1856.6098 112.5145 -213043.6488 18271.8273 0.0000 0.0000 34634.5632 -155649.2619 299.8341 -190283.8251 -155557.0336 299.4666 -52.4454 -14.9552 565218.1879 3.3822 3.4442 PRESSURE: 6743000 272.749 -64.8782 -147.964 -64.8786 -2.8675 77.0871 -147.965 77.0862 -249.565 GPRESSURE: 6743000 216.924 11.6968 -107.474 -80.9835 102.29 112.751 -185.964 -36.9104 -209.964 PRESSAVG: 6743000 25.4219 -7.92357 18.564 -7.9236 -15.3588 -21.9502 18.564 -21.9502 -3.83136 GPRESSAVG: 6743000 25.5173 -7.58722 18.7117 -7.90323 -15.3985 -21.4209 18.3387 -22.3405 -3.91372 TIMING: 6743000 CPU: 17679.6, 0.00256582/step Wall: 17679.6, 0.00256582/step, 2.32135 hours remaining, 209.671875 MB of memory in use. ENERGY: 6743000 640.8382 1897.4601 1818.0659 100.6146 -212837.6955 18154.8875 0.0000 0.0000 34567.5021 -155658.3271 299.2535 -190225.8292 -155561.7071 299.6249 6.7723 36.4166 562719.4790 2.0772 2.0684 PRESSURE: 6744000 92.8041 -169.178 -76.0587 -169.178 -86.5577 -25.3 -76.0587 -25.2995 125.335 GPRESSURE: 6744000 98.4594 -130.609 11.725 -151.005 7.09169 -6.79613 -89.5994 -68.8306 124.653 PRESSAVG: 6744000 51.2691 13.4393 -26.6031 13.4393 -16.3726 36.6846 -26.6031 36.6846 -35.3254 GPRESSAVG: 6744000 50.95 13.2576 -26.6653 13.5387 -16.1176 36.6103 -26.579 36.8483 -35.1719 TIMING: 6744000 CPU: 17682.2, 0.00256189/step Wall: 17682.2, 0.00256189/step, 2.31708 hours remaining, 209.671875 MB of memory in use. ENERGY: 6744000 633.8279 1919.7548 1814.0509 104.7639 -212629.0969 18129.2441 0.0000 0.0000 34555.0662 -155472.3892 299.1459 -190027.4555 -155378.6400 299.7861 43.8604 76.7346 561353.4237 -0.1430 -0.1132 LDB: ============= START OF LOAD BALANCING ============== 17686.2 LDB: ============== END OF LOAD BALANCING =============== 17686.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17686.2 LDB: ============= START OF LOAD BALANCING ============== 17686.5 LDB: Largest compute 5785 load 0.023540 is 19.6% of average load 0.119818 LDB: Average compute 0.001348 is 1.1% of average load 0.119818 LDB: TIME 17686.5 LOAD: AVG 0.119818 MAX 0.169238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17686.5 LOAD: AVG 0.119818 MAX 0.169238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 17686.5 LOAD: AVG 0.119818 MAX 0.169238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 17686.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17686.5 PRESSURE: 6745000 72.1042 123.369 30.0665 123.369 -125.934 17.7035 30.0671 17.7029 -61.2922 GPRESSURE: 6745000 85.4446 128.486 140.063 105.124 -97.3683 4.84059 11.3043 71.0677 1.97625 PRESSAVG: 6745000 -30.1833 -29.8275 36.9186 -29.8275 21.9584 24.8715 36.9186 24.8714 9.189 GPRESSAVG: 6745000 -29.9582 -29.6067 36.8671 -30.1539 21.9145 24.6737 37.2749 25.2575 9.0709 TIMING: 6745000 CPU: 17684.8, 0.00258779/step Wall: 17684.8, 0.00258779/step, 2.3398 hours remaining, 209.871094 MB of memory in use. ENERGY: 6745000 694.4963 1886.5264 1847.3672 106.6039 -213003.3115 18225.7151 0.0000 0.0000 34637.7978 -155604.8049 299.8621 -190242.6027 -155513.0959 299.4904 -38.3739 -3.3158 561597.2333 0.3214 0.3424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6745000 WRITING COORDINATES TO RESTART FILE AT STEP 6745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6746000 -169.815 145.956 17.6048 145.956 314.827 -112.474 17.6054 -112.474 -69.8792 GPRESSURE: 6746000 -91.3006 40.5744 -47.4747 141.602 332.39 -188.735 31.6416 -127.2 -59.8487 PRESSAVG: 6746000 15.9639 -6.89743 17.1636 -6.89743 -22.9486 -13.5633 17.1636 -13.5633 16.1961 GPRESSAVG: 6746000 16.2398 -7.19336 17.1238 -6.9004 -22.9564 -13.5542 16.4374 -14.1161 16.1261 TIMING: 6746000 CPU: 17689.5, 0.00469628/step Wall: 17689.5, 0.00469628/step, 4.24491 hours remaining, 209.871094 MB of memory in use. ENERGY: 6746000 610.5195 1963.1700 1826.1569 103.6369 -213145.6562 18382.1838 0.0000 0.0000 34514.6369 -155745.3522 298.7959 -190259.9891 -155646.0382 299.6279 25.0440 60.4137 562362.0941 3.0705 3.1365 PRESSURE: 6747000 -109.409 -103.608 29.5304 -103.608 -65.7447 -63.7064 29.5303 -63.7069 -310.394 GPRESSURE: 6747000 -40.4191 -139.524 -17.3215 28.7385 -32.7374 -87.3809 1.61797 -100.648 -321.54 PRESSAVG: 6747000 -8.69099 15.1059 13.1786 15.1059 -0.0617104 -0.780915 13.1786 -0.780934 5.01864 GPRESSAVG: 6747000 -8.90718 15.3356 13.3761 15.1461 -0.124419 -0.426899 13.3348 -1.12185 5.32849 TIMING: 6747000 CPU: 17692, 0.00256535/step Wall: 17692, 0.00256535/step, 2.31808 hours remaining, 209.871094 MB of memory in use. ENERGY: 6747000 658.0159 1927.1076 1826.2800 117.4776 -212683.0874 17986.3464 0.0000 0.0000 34464.1704 -155703.6894 298.3590 -190167.8598 -155606.8993 299.1510 -161.8493 -131.5656 563491.0790 -1.2447 -1.2344 PRESSURE: 6748000 -101.506 34.7888 -6.79552 34.7889 -29.9406 72.0838 -6.79592 72.0835 -16.2179 GPRESSURE: 6748000 -16.1566 -14.9413 -80.015 50.8927 16.3246 83.7099 118.713 111.491 -38.508 PRESSAVG: 6748000 6.15708 4.99583 -22.2767 4.99581 -22.3049 -22.6534 -22.2767 -22.6534 19.9318 GPRESSAVG: 6748000 6.31675 4.92006 -22.977 5.02317 -22.4478 -22.9097 -21.757 -22.4609 19.9011 TIMING: 6748000 CPU: 17694.6, 0.00256931/step Wall: 17694.6, 0.00256931/step, 2.32094 hours remaining, 209.871094 MB of memory in use. ENERGY: 6748000 633.7656 1929.1874 1829.0388 119.6507 -213010.4901 18207.6246 0.0000 0.0000 34654.5568 -155636.6662 300.0072 -190291.2230 -155544.4399 299.2604 -49.2216 -12.7800 561501.4201 1.2613 1.2567 LDB: ============= START OF LOAD BALANCING ============== 17698.6 LDB: ============== END OF LOAD BALANCING =============== 17698.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17698.6 LDB: ============= START OF LOAD BALANCING ============== 17698.9 LDB: Largest compute 5784 load 0.024119 is 20.1% of average load 0.119833 LDB: Average compute 0.001351 is 1.1% of average load 0.119833 LDB: TIME 17698.9 LOAD: AVG 0.119833 MAX 0.169673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 17698.9 LOAD: AVG 0.119833 MAX 0.169673 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: TIME 17698.9 LOAD: AVG 0.119833 MAX 0.169673 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: ============== END OF LOAD BALANCING =============== 17698.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17698.9 PRESSURE: 6749000 -51.8533 -82.0423 95.873 -82.0426 -120.862 -119.692 95.874 -119.69 -61.5758 GPRESSURE: 6749000 26.8993 -102.143 178.488 -121.074 -133.357 -62.525 38.9126 -122.549 -26.4996 PRESSAVG: 6749000 3.23486 20.9164 1.07603 20.9165 14.5787 23.7159 1.07602 23.7159 -10.7527 GPRESSAVG: 6749000 3.46105 20.521 1.55824 20.8225 14.7146 23.876 0.878907 24.0749 -11.3066 TIMING: 6749000 CPU: 17697.2, 0.00257953/step Wall: 17697.2, 0.00257953/step, 2.32946 hours remaining, 208.886719 MB of memory in use. ENERGY: 6749000 679.5420 1896.5983 1824.9420 108.1262 -212749.1977 18100.8026 0.0000 0.0000 34669.3905 -155469.7961 300.1356 -190139.1867 -155366.8898 299.7548 -78.0970 -44.3191 563382.7986 2.3536 2.2897 PRESSURE: 6750000 101.069 -118.369 -10.2829 -118.368 -187.318 32.89 -10.2813 32.8899 -93.5047 GPRESSURE: 6750000 115.895 -86.8349 -44.6321 -68.2892 -156.374 88.3807 -34.0664 51.9302 -21.5626 PRESSAVG: 6750000 10.0712 17.1267 -13.7346 17.1267 -25.4871 -4.6838 -13.7346 -4.68378 3.12543 GPRESSAVG: 6750000 9.94368 17.5556 -13.719 17.3928 -25.565 -4.54394 -13.9384 -4.51677 3.40106 TIMING: 6750000 CPU: 17699.7, 0.00257151/step Wall: 17699.7, 0.00257151/step, 2.3215 hours remaining, 208.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6750000 626.5961 1954.3991 1813.1064 111.9122 -213014.0801 18114.4389 0.0000 0.0000 34729.4288 -155664.1986 300.6553 -190393.6274 -155570.0011 299.4353 -59.9179 -20.6803 562494.6846 -4.0968 -4.0734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6750000 WRITING COORDINATES TO RESTART FILE AT STEP 6750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6751000 -35.9845 155.029 112.543 155.029 66.5896 -0.0195473 112.543 -0.0186076 -93.4161 GPRESSURE: 6751000 34.8822 86.2716 104.295 269.758 92.5372 13.0845 132.645 -32.0777 -85.9834 PRESSAVG: 6751000 -2.835 11.0019 24.3325 11.0018 14.1957 35.2421 24.3325 35.2421 -10.9283 GPRESSAVG: 6751000 -3.06292 10.8391 24.5736 10.3327 14.2764 34.752 24.0038 34.5963 -10.8756 TIMING: 6751000 CPU: 17702.4, 0.00264146/step Wall: 17702.4, 0.00264146/step, 2.38392 hours remaining, 208.886719 MB of memory in use. ENERGY: 6751000 629.4607 1957.5766 1819.9986 111.8627 -212999.2806 18241.3771 0.0000 0.0000 34466.5002 -155772.5048 298.3791 -190239.0049 -155680.0148 299.3310 -20.9370 13.8120 561409.4000 0.1441 0.1126 PRESSURE: 6752000 46.5345 -22.2222 -69.2577 -22.2229 -48.2635 104.23 -69.2595 104.229 43.7084 GPRESSURE: 6752000 47.4612 -77.9802 -149.524 49.3936 20.8822 180.591 25.9372 100.194 70.9126 PRESSAVG: 6752000 -18.3546 7.46824 3.95501 7.46822 14.8005 1.50952 3.95502 1.50952 9.88996 GPRESSAVG: 6752000 -18.1265 7.63637 3.65406 7.4932 14.851 1.7951 4.75431 1.96158 9.66721 TIMING: 6752000 CPU: 17705, 0.00256911/step Wall: 17705, 0.00256911/step, 2.31791 hours remaining, 208.886719 MB of memory in use. ENERGY: 6752000 659.7554 1935.9219 1833.8386 100.6867 -212810.0818 17956.3249 0.0000 0.0000 34478.0850 -155845.4694 298.4794 -190323.5544 -155751.9531 298.9710 13.9931 46.4187 560809.3706 2.1120 2.1306 LDB: ============= START OF LOAD BALANCING ============== 17709 LDB: ============== END OF LOAD BALANCING =============== 17709 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17709 LDB: ============= START OF LOAD BALANCING ============== 17709.2 LDB: Largest compute 5784 load 0.026178 is 21.8% of average load 0.119876 LDB: Average compute 0.001352 is 1.1% of average load 0.119876 LDB: TIME 17709.2 LOAD: AVG 0.119876 MAX 0.166749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.727 MB LDB: TIME 17709.2 LOAD: AVG 0.119876 MAX 0.166749 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.727 MB LDB: TIME 17709.2 LOAD: AVG 0.119876 MAX 0.166749 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.727 MB LDB: ============== END OF LOAD BALANCING =============== 17709.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17709.2 PRESSURE: 6753000 -63.404 43.5905 47.5333 43.5904 -162.357 220.719 47.5321 220.718 1.24557 GPRESSURE: 6753000 -60.323 116.864 30.189 85.4318 -109.921 160.378 39.9617 240.784 38.2863 PRESSAVG: 6753000 -1.4901 36.7052 23.0961 36.7052 10.7995 9.59669 23.096 9.59669 -1.32707 GPRESSAVG: 6753000 -1.66513 36.888 23.235 36.5613 10.9125 9.63589 23.0794 9.42593 -1.45939 TIMING: 6753000 CPU: 17707.5, 0.00259259/step Wall: 17707.5, 0.00259259/step, 2.33837 hours remaining, 208.386719 MB of memory in use. ENERGY: 6753000 668.3176 1927.2502 1806.4291 100.2813 -212953.9079 18208.1984 0.0000 0.0000 34334.5227 -155908.9086 297.2366 -190243.4313 -155817.1931 298.2380 -74.8386 -43.9859 561483.9733 2.6608 2.5960 PRESSURE: 6754000 -61.5977 44.5709 -15.4971 44.5707 99.8977 45.5027 -15.4967 45.5024 -126.77 GPRESSURE: 6754000 -25.3147 -0.218121 -58.0435 57.3795 135.756 103.956 16.2235 -25.7743 -109.787 PRESSAVG: 6754000 -25.2479 19.9131 -40.4026 19.9131 31.5776 -11.7113 -40.4026 -11.7113 -7.47861 GPRESSAVG: 6754000 -25.415 19.5574 -40.3483 20.0577 31.8053 -11.7687 -40.2848 -11.9787 -7.36038 TIMING: 6754000 CPU: 17710.1, 0.00257633/step Wall: 17710.1, 0.00257633/step, 2.32299 hours remaining, 208.386719 MB of memory in use. ENERGY: 6754000 633.5686 1888.7189 1833.9239 110.8610 -213098.0990 18036.8229 0.0000 0.0000 34532.1033 -156062.1004 298.9471 -190594.2037 -155967.4747 298.5663 -29.4899 0.2181 561286.9965 -0.3830 -0.3234 PRESSURE: 6755000 192.12 4.36017 -149.847 4.35933 -250.102 30.967 -149.848 30.9658 -173.018 GPRESSURE: 6755000 211.323 12.3379 -68.0028 -52.802 -227.259 -12.0482 -194.213 30.265 -120.541 PRESSAVG: 6755000 24.0298 36.2034 5.90143 36.2034 15.5976 3.31363 5.90139 3.3136 -24.4871 GPRESSAVG: 6755000 24.2576 36.6741 5.8214 36.102 15.3921 2.58647 5.9397 3.45402 -24.4322 TIMING: 6755000 CPU: 17712.7, 0.00257179/step Wall: 17712.7, 0.00257179/step, 2.31818 hours remaining, 208.386719 MB of memory in use. ENERGY: 6755000 653.8102 1899.9475 1836.6091 100.4625 -212643.5119 18194.2554 0.0000 0.0000 34593.8463 -155364.5810 299.4816 -189958.4272 -155276.2502 299.2487 -77.0003 -45.4925 564376.0533 5.0468 5.0725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6755000 WRITING COORDINATES TO RESTART FILE AT STEP 6755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6756000 342.948 -58.033 -35.3441 -58.0318 -28.6952 3.55454 -35.3436 3.55523 -231.386 GPRESSURE: 6756000 354.114 -139.865 -73.8444 -63.9864 -7.3503 -72.8111 -64.5877 76.7003 -165.926 PRESSAVG: 6756000 42.9882 12.0052 -13.7378 12.0052 -34.0817 10.5387 -13.7378 10.5387 -12.8931 GPRESSAVG: 6756000 43.0226 11.8415 -13.5593 11.9059 -33.8681 10.9066 -14.1234 10.429 -13.1158 TIMING: 6756000 CPU: 17715.3, 0.00263462/step Wall: 17715.3, 0.00263462/step, 2.37408 hours remaining, 208.386719 MB of memory in use. ENERGY: 6756000 671.3121 1889.4530 1823.8544 107.3283 -212871.1884 18332.4563 0.0000 0.0000 34528.0131 -155518.7712 298.9117 -190046.7843 -155427.1751 299.0308 27.6220 60.2790 562879.8343 -1.3288 -1.3205 LDB: ============= START OF LOAD BALANCING ============== 17719.3 LDB: ============== END OF LOAD BALANCING =============== 17719.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17719.4 LDB: ============= START OF LOAD BALANCING ============== 17719.6 LDB: Largest compute 5785 load 0.024986 is 20.9% of average load 0.119773 LDB: Average compute 0.001349 is 1.1% of average load 0.119773 LDB: TIME 17719.6 LOAD: AVG 0.119773 MAX 0.169163 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 17719.6 LOAD: AVG 0.119773 MAX 0.169163 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 17719.6 LOAD: AVG 0.119773 MAX 0.169163 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17719.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17719.6 PRESSURE: 6757000 -18.7712 -95.1655 -36.2869 -95.1643 175.579 40.9982 -36.2864 40.9995 94.1986 GPRESSURE: 6757000 40.1431 -71.3128 -104.518 -82.1228 209.648 -1.32108 61.3012 47.8478 103.261 PRESSAVG: 6757000 5.66926 14.8117 4.87389 14.8117 -2.71524 10.461 4.87391 10.461 10.0927 GPRESSAVG: 6757000 5.73539 14.4473 5.02511 14.7635 -2.66151 10.4258 5.29667 10.6732 10.0269 TIMING: 6757000 CPU: 17717.9, 0.00258125/step Wall: 17717.9, 0.00258125/step, 2.32528 hours remaining, 208.386719 MB of memory in use. ENERGY: 6757000 651.1212 1944.9569 1816.6316 100.8608 -213201.1646 18307.5843 0.0000 0.0000 34569.2133 -155810.7966 299.2683 -190380.0098 -155715.6329 298.9133 83.6688 117.6842 562473.8249 4.3489 4.3669 PRESSURE: 6758000 -500.06 141.172 -142.117 141.172 -364.032 14.8293 -142.118 14.8284 -108.984 GPRESSURE: 6758000 -452.713 132.188 -144.284 152.064 -312.133 -53.7072 -82.2902 22.5421 -110.843 PRESSAVG: 6758000 -25.5245 -6.38034 0.518748 -6.38026 26.1963 1.35928 0.518749 1.35929 9.90343 GPRESSAVG: 6758000 -25.506 -5.80675 0.519198 -6.34587 26.1 1.48488 0.387902 1.35474 10.0759 TIMING: 6758000 CPU: 17720.5, 0.00257342/step Wall: 17720.5, 0.00257342/step, 2.31751 hours remaining, 208.386719 MB of memory in use. ENERGY: 6758000 631.6207 1896.1799 1830.2573 107.3968 -212218.4088 17727.2990 0.0000 0.0000 34379.8198 -155645.8354 297.6287 -190025.6551 -155553.4446 299.1460 -324.3588 -291.8961 563927.2832 3.5251 3.5566 PRESSURE: 6759000 206.346 -42.1496 -11.5217 -42.1506 33.1139 -9.45329 -11.5223 -9.45329 -10.5879 GPRESSURE: 6759000 232.297 -95.7702 -35.9975 -31.5353 35.4904 3.24988 -8.65164 36.9817 60.6224 PRESSAVG: 6759000 -7.16651 0.0327455 17.9277 0.0327761 -7.93745 5.76066 17.9277 5.76066 20.9657 GPRESSAVG: 6759000 -7.12934 -0.273947 17.6659 0.10453 -8.11166 5.48512 18.0266 5.44273 20.9571 TIMING: 6759000 CPU: 17723.1, 0.00257542/step Wall: 17723.1, 0.00257542/step, 2.3186 hours remaining, 208.386719 MB of memory in use. ENERGY: 6759000 622.2827 1960.3664 1827.0858 109.7429 -212938.8148 18230.5835 0.0000 0.0000 34298.9524 -155889.8012 296.9287 -190188.7536 -155793.0478 299.3733 76.2907 109.4700 561692.2722 1.9539 1.9054 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6760000 WRITING COORDINATES TO RESTART FILE AT STEP 6760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6760000 58.606 134.711 40.5189 134.71 57.2293 -139.179 40.5191 -139.179 -54.2745 GPRESSURE: 6760000 64.5973 107.549 54.8497 67.5714 176.115 -105.291 142.724 -160.284 -81.5629 PRESSAVG: 6760000 44.311 12.2364 -7.9555 12.2364 -39.1366 -6.66158 -7.95548 -6.66157 5.47913 GPRESSAVG: 6760000 44.5288 11.7953 -7.99417 12.2808 -38.9415 -6.6064 -7.75697 -6.52152 5.23187 TIMING: 6760000 CPU: 17725.6, 0.00257912/step Wall: 17725.6, 0.00257912/step, 2.3212 hours remaining, 208.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6760000 667.9248 1923.6966 1831.2857 120.7874 -213049.3866 18312.3076 0.0000 0.0000 34670.1684 -155523.2162 300.1423 -190193.3845 -155425.6685 299.1464 20.5202 53.0496 560077.0150 3.5512 3.6064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6760000 WRITING VELOCITIES TO RESTART FILE AT STEP 6760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17729.7 LDB: ============== END OF LOAD BALANCING =============== 17729.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17729.7 LDB: ============= START OF LOAD BALANCING ============== 17729.9 LDB: Largest compute 5785 load 0.025366 is 21.2% of average load 0.119896 LDB: Average compute 0.001356 is 1.1% of average load 0.119896 LDB: TIME 17729.9 LOAD: AVG 0.119896 MAX 0.167469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.16 MB LDB: TIME 17729.9 LOAD: AVG 0.119896 MAX 0.167469 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: TIME 17729.9 LOAD: AVG 0.119896 MAX 0.167469 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: ============== END OF LOAD BALANCING =============== 17729.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17729.9 PRESSURE: 6761000 -80.6604 -114.202 50.1754 -114.202 -24.0129 68.021 50.1758 68.0224 -132.994 GPRESSURE: 6761000 3.78475 -46.4276 35.5864 -133.546 -37.6469 35.5051 58.3703 77.5325 -105.029 PRESSAVG: 6761000 21.3537 7.05683 -5.26464 7.05687 -32.2566 -27.0266 -5.26468 -27.0267 -0.563088 GPRESSAVG: 6761000 21.2007 7.75939 -5.10169 7.32848 -32.2499 -26.8871 -5.48197 -27.1344 -0.311519 TIMING: 6761000 CPU: 17728.2, 0.00259363/step Wall: 17728.2, 0.00259363/step, 2.33355 hours remaining, 208.625000 MB of memory in use. ENERGY: 6761000 651.8706 1901.4926 1842.4319 100.8571 -212991.8896 18168.1729 0.0000 0.0000 34801.2239 -155525.8407 301.2769 -190327.0645 -155426.8028 299.8643 -79.2225 -46.2969 563138.1504 -3.8220 -3.7869 PRESSURE: 6762000 -209.769 50.5157 -4.23755 50.5167 -29.095 -20.5171 -4.23664 -20.5173 -72.1343 GPRESSURE: 6762000 -173.443 1.77157 0.553808 116.049 33.463 -28.7979 16.2131 -17.6311 -48.6001 PRESSAVG: 6762000 -37.1376 -3.92766 -18.8832 -3.92765 12.4074 -5.5478 -18.8832 -5.54781 21.7963 GPRESSAVG: 6762000 -37.1372 -4.09247 -19.1471 -4.16022 12.3536 -5.6043 -19.019 -5.31974 21.8553 TIMING: 6762000 CPU: 17730.8, 0.00257093/step Wall: 17730.8, 0.00257093/step, 2.31241 hours remaining, 208.625000 MB of memory in use. ENERGY: 6762000 644.3855 1892.6544 1827.8905 107.1744 -212371.6194 17927.8708 0.0000 0.0000 34519.1517 -155452.4921 298.8349 -189971.6437 -155357.6701 299.6848 -103.6659 -62.8600 562165.8015 -0.9780 -0.9761 PRESSURE: 6763000 80.5335 -214.54 152.461 -214.539 -75.8945 -160.847 152.461 -160.846 3.6921 GPRESSURE: 6763000 139.226 -176.541 154.313 -205.156 -61.924 -62.3133 27.1271 -240.784 31.9734 PRESSAVG: 6763000 -37.4469 -30.9675 4.79627 -30.9675 26.9422 -2.28428 4.79627 -2.28427 7.51577 GPRESSAVG: 6763000 -37.2706 -31.1795 4.72785 -31.1229 26.7912 -2.20547 4.5986 -2.41701 7.52551 TIMING: 6763000 CPU: 17733.4, 0.00257696/step Wall: 17733.4, 0.00257696/step, 2.31712 hours remaining, 208.625000 MB of memory in use. ENERGY: 6763000 630.1372 1860.9279 1852.8080 102.0392 -212529.8383 18042.0478 0.0000 0.0000 34641.6270 -155400.2512 299.8952 -190041.8783 -155310.4317 300.1043 2.7771 36.4251 562278.0631 -0.9963 -0.9846 PRESSURE: 6764000 281.473 -1.88119 7.57823 -1.88035 -34.7605 80.964 7.57828 80.9619 26.4467 GPRESSURE: 6764000 280.882 -7.51761 28.3632 -9.38624 13.6367 35.3061 -7.81103 117.749 69.4703 PRESSAVG: 6764000 27.4681 -5.85896 25.7841 -5.85896 -10.3478 -30.3173 25.7841 -30.3173 -22.0015 GPRESSAVG: 6764000 27.4758 -5.67236 25.4504 -5.81796 -10.2269 -30.4865 26.4044 -30.6498 -22.1269 TIMING: 6764000 CPU: 17736, 0.00257549/step Wall: 17736, 0.00257549/step, 2.31508 hours remaining, 208.625000 MB of memory in use. ENERGY: 6764000 650.3940 1885.7572 1834.8380 111.0836 -213010.6471 18276.8308 0.0000 0.0000 34625.1704 -155626.5730 299.7528 -190251.7434 -155528.9007 299.3966 91.0531 121.3298 562163.0998 -1.6271 -1.6260 LDB: ============= START OF LOAD BALANCING ============== 17740 LDB: ============== END OF LOAD BALANCING =============== 17740 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17740 LDB: ============= START OF LOAD BALANCING ============== 17740.2 LDB: Largest compute 5786 load 0.024028 is 20.1% of average load 0.119824 LDB: Average compute 0.001355 is 1.1% of average load 0.119824 LDB: TIME 17740.2 LOAD: AVG 0.119824 MAX 0.169261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 17740.2 LOAD: AVG 0.119824 MAX 0.169261 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: TIME 17740.2 LOAD: AVG 0.119824 MAX 0.169261 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: ============== END OF LOAD BALANCING =============== 17740.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17740.2 PRESSURE: 6765000 161.306 8.73387 -13.994 8.73519 265.74 61.9854 -13.9938 61.9856 -27.6537 GPRESSURE: 6765000 206.589 21.9436 -15.3074 -11.7103 275.895 39.0125 -54.4634 100.817 7.84825 PRESSAVG: 6765000 19.3094 -22.5749 -18.3277 -22.5749 10.1873 1.08409 -18.3277 1.08403 -42.0361 GPRESSAVG: 6765000 19.4585 -22.2715 -17.9363 -22.8453 10.3533 1.36049 -18.7222 1.03531 -42.4149 TIMING: 6765000 CPU: 17738.5, 0.00258264/step Wall: 17738.5, 0.00258264/step, 2.32079 hours remaining, 209.871094 MB of memory in use. ENERGY: 6765000 624.6605 1854.7595 1864.9928 109.4225 -213292.5028 18639.1525 0.0000 0.0000 34675.9626 -155523.5524 300.1925 -190199.5150 -155431.3585 298.8095 133.1308 163.4439 563544.5490 -4.1798 -4.2010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6765000 WRITING COORDINATES TO RESTART FILE AT STEP 6765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6766000 -86.4554 6.98338 -26.5368 6.98338 56.0751 72.7978 -26.5369 72.7957 -42.4284 GPRESSURE: 6766000 -2.47503 -11.1435 86.1377 62.5435 65.2134 69.8944 -92.6937 5.80395 -53.0018 PRESSAVG: 6766000 -3.01409 -25.975 6.37156 -25.975 6.47761 1.52668 6.37153 1.52665 -1.93442 GPRESSAVG: 6766000 -3.16191 -26.3995 6.61244 -25.976 6.3693 1.41222 6.42433 1.81314 -1.60603 TIMING: 6766000 CPU: 17741.2, 0.0026316/step Wall: 17741.2, 0.0026316/step, 2.36405 hours remaining, 209.871094 MB of memory in use. ENERGY: 6766000 637.5139 1856.7968 1827.1480 102.6285 -213248.5626 18240.9741 0.0000 0.0000 34473.8275 -156109.6739 298.4426 -190583.5015 -156011.1352 298.7760 -24.2696 3.2455 561620.1036 0.5097 0.5338 PRESSURE: 6767000 -130.045 -57.7719 85.8158 -57.7709 -369.598 134.512 85.8166 134.511 -219.838 GPRESSURE: 6767000 -156.904 -39.5848 144.805 -79.3599 -317.392 205.123 15.3351 110 -137.47 PRESSAVG: 6767000 0.976838 -24.7623 9.93079 -24.7623 -3.33355 -14.758 9.93079 -14.758 -1.47501 GPRESSAVG: 6767000 1.06879 -24.3096 9.82672 -24.7539 -3.22808 -14.9843 10.2759 -14.8765 -1.77843 TIMING: 6767000 CPU: 17743.7, 0.00256932/step Wall: 17743.7, 0.00256932/step, 2.30739 hours remaining, 209.871094 MB of memory in use. ENERGY: 6767000 648.8026 1877.1701 1850.4464 120.1739 -212920.2091 17928.1530 0.0000 0.0000 34553.3163 -155942.1469 299.1307 -190495.4632 -155850.0280 297.9551 -239.8270 -203.9222 563124.7965 -1.2772 -1.3126 PRESSURE: 6768000 -239.285 -10.143 84.9278 -10.1416 -0.176965 -35.7658 84.9286 -35.7632 7.38839 GPRESSURE: 6768000 -145.075 5.73677 102.426 28.9444 33.6599 32.8057 103.688 19.4205 -24.9255 PRESSAVG: 6768000 -5.4917 0.04312 11.7431 0.0430969 1.34488 7.19357 11.7431 7.1936 4.38696 GPRESSAVG: 6768000 -5.96521 -0.382278 11.5359 0.311457 1.50193 7.7664 11.8074 7.13685 4.35224 TIMING: 6768000 CPU: 17746.3, 0.00257516/step Wall: 17746.3, 0.00257516/step, 2.31192 hours remaining, 209.871094 MB of memory in use. ENERGY: 6768000 699.3492 1895.0754 1857.4915 97.2015 -212839.0272 18167.9860 0.0000 0.0000 34622.1824 -155499.7413 299.7269 -190121.9237 -155401.3811 299.5200 -77.3578 -45.4469 562638.7308 0.0800 -0.0370 LDB: ============= START OF LOAD BALANCING ============== 17750.3 LDB: ============== END OF LOAD BALANCING =============== 17750.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17750.3 LDB: ============= START OF LOAD BALANCING ============== 17750.6 LDB: Largest compute 5785 load 0.025033 is 20.9% of average load 0.119748 LDB: Average compute 0.001360 is 1.1% of average load 0.119748 LDB: TIME 17750.6 LOAD: AVG 0.119748 MAX 0.169591 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.164 MB LDB: TIME 17750.6 LOAD: AVG 0.119748 MAX 0.169591 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.164 MB LDB: TIME 17750.6 LOAD: AVG 0.119748 MAX 0.169591 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.164 MB LDB: ============== END OF LOAD BALANCING =============== 17750.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17750.6 PRESSURE: 6769000 85.8004 79.6915 12.8756 79.6916 92.563 99.6487 12.8754 99.648 193.089 GPRESSURE: 6769000 162.827 24.6434 -27.5948 37.8512 121.213 147.158 11.4032 68.5635 190.834 PRESSAVG: 6769000 -6.09537 1.83814 19.7713 1.83811 17.2652 23.8003 19.7713 23.8003 -0.825158 GPRESSAVG: 6769000 -6.18659 1.85772 19.931 2.20626 17.1653 23.547 19.4713 23.5663 -0.748228 TIMING: 6769000 CPU: 17748.9, 0.00258923/step Wall: 17748.9, 0.00258923/step, 2.32384 hours remaining, 209.804688 MB of memory in use. ENERGY: 6769000 668.8154 1919.8570 1855.6286 108.8822 -212839.9511 18223.9982 0.0000 0.0000 34504.0800 -155558.6897 298.7045 -190062.7697 -155458.8554 299.4492 123.8175 158.2916 560611.1766 3.4482 3.4102 PRESSURE: 6770000 -121.471 -116.591 -42.366 -116.591 4.53862 280.353 -42.3655 280.353 180.018 GPRESSURE: 6770000 -77.925 -70.4142 -31.1973 -7.14258 33.9414 205.508 -36.6384 274.397 199.399 PRESSAVG: 6770000 -8.63425 10.7596 23.3519 10.7596 7.62009 -37.1615 23.3519 -37.1615 -19.8451 GPRESSAVG: 6770000 -8.56858 11.0734 23.1839 10.7285 7.31934 -37.3799 23.5672 -36.5349 -19.8498 TIMING: 6770000 CPU: 17751.5, 0.00257386/step Wall: 17751.5, 0.00257386/step, 2.30932 hours remaining, 210.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6770000 656.3790 1928.6372 1830.8405 106.1733 -213155.9217 18404.9348 0.0000 0.0000 34577.3636 -155651.5934 299.3389 -190228.9570 -155557.2467 299.9539 21.0286 51.8052 563208.2988 -6.9531 -7.0330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6770000 WRITING COORDINATES TO RESTART FILE AT STEP 6770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6771000 197.119 -32.5964 -120.645 -32.596 70.9756 -84.2538 -120.645 -84.2522 122.62 GPRESSURE: 6771000 222.338 2.6873 -63.4476 -37.6236 102.576 -50.124 -117.601 -22.3548 162.167 PRESSAVG: 6771000 3.94423 -8.17729 -10.8709 -8.17731 -12.2927 5.25535 -10.8709 5.25533 10.0616 GPRESSAVG: 6771000 3.79672 -8.22776 -10.6435 -8.1231 -12.2262 5.20954 -10.8058 5.61911 9.6796 TIMING: 6771000 CPU: 17754.1, 0.00261293/step Wall: 17754.1, 0.00261293/step, 2.34365 hours remaining, 210.007812 MB of memory in use. ENERGY: 6771000 623.6285 1889.1857 1821.1999 101.2933 -213257.7004 18555.2491 0.0000 0.0000 34715.0996 -155552.0443 300.5313 -190267.1439 -155454.4981 299.6461 130.2383 162.3605 562058.3712 0.5710 0.4167 PRESSURE: 6772000 -180.697 -57.2485 86.5117 -57.2485 -146.962 76.9654 86.5125 76.9662 -73.2068 GPRESSURE: 6772000 -79.222 -41.7683 114.485 -8.8433 -150.872 72.297 27.402 73.2295 -70.6207 PRESSAVG: 6772000 -24.4888 -17.707 8.23312 -17.707 5.79206 -24.5656 8.23311 -24.5656 25.1989 GPRESSAVG: 6772000 -24.7921 -17.9918 7.98011 -17.6398 5.59811 -24.2359 8.16488 -25.0453 25.6442 TIMING: 6772000 CPU: 17756.7, 0.00257369/step Wall: 17756.7, 0.00257369/step, 2.30774 hours remaining, 210.007812 MB of memory in use. ENERGY: 6772000 656.3130 1901.6350 1823.7873 114.1560 -213009.7035 18032.1377 0.0000 0.0000 34732.1528 -155749.5218 300.6789 -190481.6746 -155654.6426 299.6210 -133.6221 -100.2381 561831.5474 2.1674 2.1501 LDB: ============= START OF LOAD BALANCING ============== 17760.7 LDB: ============== END OF LOAD BALANCING =============== 17760.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17760.7 LDB: ============= START OF LOAD BALANCING ============== 17760.9 LDB: Largest compute 5785 load 0.025567 is 21.3% of average load 0.119827 LDB: Average compute 0.001358 is 1.1% of average load 0.119827 LDB: TIME 17760.9 LOAD: AVG 0.119827 MAX 0.16642 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 17760.9 LOAD: AVG 0.119827 MAX 0.16642 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 17760.9 LOAD: AVG 0.119827 MAX 0.16642 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: ============== END OF LOAD BALANCING =============== 17761 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17761 PRESSURE: 6773000 -158.523 -87.3628 135.489 -87.3627 102.65 207.07 135.489 207.07 -49.9788 GPRESSURE: 6773000 -117.519 -40.7026 142.814 -184.898 88.5186 135.012 86.724 233.871 21.7737 PRESSAVG: 6773000 -18.4546 -16.5008 20.0785 -16.5008 9.50743 -2.48323 20.0785 -2.48326 11.2741 GPRESSAVG: 6773000 -18.3485 -16.631 20.2537 -16.4016 9.69026 -2.37131 20.2012 -2.56332 10.968 TIMING: 6773000 CPU: 17759.2, 0.00258502/step Wall: 17759.2, 0.00258502/step, 2.31719 hours remaining, 209.671875 MB of memory in use. ENERGY: 6773000 637.2121 1918.0146 1834.4816 111.5353 -213187.0073 18138.8986 0.0000 0.0000 34516.4355 -156030.4296 298.8114 -190546.8652 -155934.4060 298.9177 -35.2839 -2.4089 562323.8514 0.7757 0.7699 PRESSURE: 6774000 -352.044 -153.012 157.242 -153.011 -110.427 -57.8314 157.242 -57.8322 -25.8577 GPRESSURE: 6774000 -327.671 -86.461 117.486 -173.327 -90.3332 -119.341 138.042 -48.1366 22.2488 PRESSAVG: 6774000 33.073 -10.7547 -18.3341 -10.7547 -43.4415 3.0781 -18.3341 3.07808 19.2802 GPRESSAVG: 6774000 32.8996 -10.4423 -18.0322 -11.1969 -43.4288 3.03503 -18.7413 3.09084 19.605 TIMING: 6774000 CPU: 17761.8, 0.00257202/step Wall: 17761.8, 0.00257202/step, 2.30482 hours remaining, 209.671875 MB of memory in use. ENERGY: 6774000 664.8058 1914.4965 1840.9562 109.7687 -212774.2728 17922.6953 0.0000 0.0000 34659.1480 -155662.4023 300.0469 -190321.5503 -155567.2374 298.5346 -162.7765 -131.9185 561745.7499 2.9706 3.0253 PRESSURE: 6775000 -142.114 -79.4817 -51.1953 -79.4817 259.17 34.5843 -51.1951 34.5861 -64.8278 GPRESSURE: 6775000 -105.297 -68.8374 -47.5363 -63.125 262.936 43.5371 -41.5482 42.8549 -2.07149 PRESSAVG: 6775000 6.13607 -8.43776 8.25492 -8.43777 -12.5181 -37.8877 8.25492 -37.8877 1.82097 GPRESSAVG: 6775000 6.12313 -8.56516 7.65431 -8.52565 -12.483 -38.1457 8.62326 -37.6289 1.72155 TIMING: 6775000 CPU: 17764.4, 0.00257431/step Wall: 17764.4, 0.00257431/step, 2.30616 hours remaining, 209.671875 MB of memory in use. ENERGY: 6775000 645.5702 1834.5657 1821.1990 101.1285 -212900.2986 18064.2430 0.0000 0.0000 34468.1131 -155965.4792 298.3931 -190433.5923 -155866.2544 298.9436 17.4094 51.8557 562582.9278 -1.5204 -1.5461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6775000 WRITING VELOCITIES TO RESTART FILE AT STEP 6775000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6775000 WRITING COORDINATES TO RESTART FILE AT STEP 6775000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6776000 -103.62 -91.2543 140.418 -91.2547 -33.7185 104.732 140.42 104.732 26.2937 GPRESSURE: 6776000 -72.5225 -42.2491 136.587 -137.703 14.0018 92.7392 115.897 116.451 40.8673 PRESSAVG: 6776000 3.8508 -17.2787 16.4654 -17.2787 1.58005 16.7215 16.4654 16.7215 -16.2499 GPRESSAVG: 6776000 4.02917 -17.6032 16.7872 -17.1527 1.57925 17.0401 16.3463 16.8185 -16.3706 TIMING: 6776000 CPU: 17767, 0.002589/step Wall: 17767, 0.002589/step, 2.31859 hours remaining, 209.671875 MB of memory in use. ENERGY: 6776000 640.2301 1856.9561 1842.0852 106.2869 -213083.1103 18232.5130 0.0000 0.0000 34075.7202 -156329.3186 294.9961 -190405.0389 -156234.7053 298.7914 -37.0150 -5.8844 561589.1538 -3.6064 -3.5874 LDB: ============= START OF LOAD BALANCING ============== 17771 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17771 LDB: =============== DONE WITH MIGRATION ================ 17771 LDB: ============= START OF LOAD BALANCING ============== 17771.3 LDB: Largest compute 5785 load 0.024691 is 20.6% of average load 0.119883 LDB: Average compute 0.001361 is 1.1% of average load 0.119883 LDB: TIME 17771.3 LOAD: AVG 0.119883 MAX 0.167887 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17771.3 LOAD: AVG 0.119883 MAX 0.167887 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.797 MB LDB: TIME 17771.3 LOAD: AVG 0.119883 MAX 0.167887 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.797 MB LDB: ============== END OF LOAD BALANCING =============== 17771.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17771.3 PRESSURE: 6777000 397.208 -43.18 -52.5167 -43.1796 63.4496 -169.964 -52.5166 -169.964 178.785 GPRESSURE: 6777000 433.173 9.76328 -75.4995 -88.3426 98.566 -213.398 -73.0162 -82.6898 204.651 PRESSAVG: 6777000 28.7796 8.08769 5.63177 8.08768 -7.88666 21.2226 5.63176 21.2227 -9.07099 GPRESSAVG: 6777000 28.7055 8.09496 5.74752 8.15321 -7.53851 21.3002 5.60342 20.9152 -9.2823 TIMING: 6777000 CPU: 17769.6, 0.00258078/step Wall: 17769.6, 0.00258078/step, 2.31052 hours remaining, 209.101562 MB of memory in use. ENERGY: 6777000 621.7313 1918.6502 1852.8559 99.5830 -213875.4558 18637.7706 0.0000 0.0000 34508.7973 -156236.0674 298.7453 -190744.8647 -156141.7189 297.5913 213.1476 245.4631 561686.5438 3.9406 3.9616 PRESSURE: 6778000 167.061 -15.9082 -0.652725 -15.9084 29.7961 112.999 -0.654089 112.998 138.114 GPRESSURE: 6778000 182.233 -81.4547 -14.5153 -52.0614 72.5678 81.5489 -45.1511 94.9541 176.285 PRESSAVG: 6778000 18.2683 -24.6839 -6.84977 -24.6839 -38.4206 8.21037 -6.84978 8.21036 21.7387 GPRESSAVG: 6778000 18.3367 -24.6073 -6.2844 -24.7047 -38.7087 8.04221 -6.68177 8.33811 22.1578 TIMING: 6778000 CPU: 17772.1, 0.00256673/step Wall: 17772.1, 0.00256673/step, 2.29722 hours remaining, 209.101562 MB of memory in use. ENERGY: 6778000 633.5790 1874.6171 1857.2819 105.9613 -213373.2675 18358.6330 0.0000 0.0000 34368.3467 -156174.8485 297.5294 -190543.1952 -156082.4200 297.7205 111.6569 143.6953 563147.9064 0.5288 0.5953 PRESSURE: 6779000 4.11672 8.14902 -85.01 8.14925 46.9915 -106.216 -85.0107 -106.217 98.2427 GPRESSURE: 6779000 15.2222 -36.228 -103.293 12.6752 83.9618 -107.142 -120.399 -91.3309 158.425 PRESSAVG: 6779000 -12.0124 -8.91414 -20.1087 -8.91413 -13.4111 5.91509 -20.1088 5.9151 26.8841 GPRESSAVG: 6779000 -11.8924 -8.7319 -20.4392 -9.20764 -13.2709 5.67743 -20.3778 5.83172 26.6594 TIMING: 6779000 CPU: 17774.7, 0.00257441/step Wall: 17774.7, 0.00257441/step, 2.30338 hours remaining, 209.101562 MB of memory in use. ENERGY: 6779000 622.8705 1896.5417 1855.3384 110.2955 -213539.5214 18299.0934 0.0000 0.0000 34565.9513 -156189.4307 299.2401 -190755.3820 -156096.0136 297.7385 49.7836 85.8696 560277.6596 0.4868 0.4987 PRESSURE: 6780000 -81.8175 65.5536 -51.7727 65.5526 -81.2319 124.971 -51.7727 124.972 50.985 GPRESSURE: 6780000 -74.5308 99.44 -43.9982 55.8895 -25.8524 130.343 -79.4663 120.408 79.8374 PRESSAVG: 6780000 -6.15358 2.62867 6.66172 2.62865 12.0867 -8.97248 6.66172 -8.97251 6.02716 GPRESSAVG: 6780000 -6.457 2.89616 6.25006 2.71018 12.0126 -9.01726 6.5944 -8.82462 6.27709 TIMING: 6780000 CPU: 17777.3, 0.00257249/step Wall: 17777.3, 0.00257249/step, 2.30095 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6780000 663.2887 1861.9008 1830.7515 109.3596 -213340.9211 18232.0958 0.0000 0.0000 34560.8552 -156082.6695 299.1960 -190643.5247 -155981.9038 298.0924 -37.3548 -6.8486 562205.4594 3.9868 3.9442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6780000 WRITING COORDINATES TO RESTART FILE AT STEP 6780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17781.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17781.4 LDB: =============== DONE WITH MIGRATION ================ 17781.4 LDB: ============= START OF LOAD BALANCING ============== 17781.6 LDB: Largest compute 5785 load 0.024607 is 20.6% of average load 0.119728 LDB: Average compute 0.001355 is 1.1% of average load 0.119728 LDB: TIME 17781.6 LOAD: AVG 0.119728 MAX 0.164181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 17781.6 LOAD: AVG 0.119728 MAX 0.164181 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.82 MB LDB: TIME 17781.6 LOAD: AVG 0.119728 MAX 0.164181 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17781.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17781.6 PRESSURE: 6781000 65.1343 -56.6495 6.44017 -56.6481 -104.736 17.7493 6.44064 17.7507 -336.944 GPRESSURE: 6781000 102.165 -10.7556 44.1698 -43.099 -65.6299 -1.03304 -25.9615 -9.83807 -314.833 PRESSAVG: 6781000 -4.37697 4.54577 -18.5213 4.54574 -20.1645 17.9086 -18.5213 17.9086 28.1651 GPRESSAVG: 6781000 -4.49474 4.28319 -17.6429 4.48058 -19.9386 17.6359 -18.7812 17.9026 28.2752 TIMING: 6781000 CPU: 17779.9, 0.00264273/step Wall: 17779.9, 0.00264273/step, 2.36304 hours remaining, 209.101562 MB of memory in use. ENERGY: 6781000 629.3422 1851.9375 1857.2643 115.5056 -213064.1219 18156.0421 0.0000 0.0000 34369.4153 -156084.6149 297.5387 -190454.0302 -155986.6362 298.4162 -125.5153 -92.7660 561469.0797 1.2079 1.2806 PRESSURE: 6782000 -82.3194 111.57 -97.8283 111.57 -18.0232 -82.2187 -97.8287 -82.2189 -367.14 GPRESSURE: 6782000 -72.8595 122.269 -122.87 47.6305 10.1097 -44.6147 -123.607 -107.985 -300.141 PRESSAVG: 6782000 19.8561 15.3306 8.76563 15.3306 -37.4793 -1.24098 8.76566 -1.24096 21.8797 GPRESSAVG: 6782000 20.1765 15.7686 8.46406 15.3428 -37.5833 -1.15481 9.18848 -1.1456 21.8133 TIMING: 6782000 CPU: 17782.5, 0.00256577/step Wall: 17782.5, 0.00256577/step, 2.29351 hours remaining, 209.101562 MB of memory in use. ENERGY: 6782000 645.0012 1918.4810 1843.4863 91.7733 -213103.3722 17905.1673 0.0000 0.0000 34514.0158 -156185.4474 298.7905 -190699.4632 -156098.4993 298.1496 -155.8276 -120.9636 562495.3544 1.4188 1.4689 PRESSURE: 6783000 -161.286 139.074 54.5501 139.074 -123.78 -57.234 54.5501 -57.234 78.378 GPRESSURE: 6783000 -114.651 195.374 18.0736 74.7902 -100.576 -50.6781 84.7591 -53.6022 91.0447 PRESSAVG: 6783000 -16.2392 16.4185 8.30563 16.4185 -4.48496 -11.4202 8.30565 -11.4202 41.5903 GPRESSAVG: 6783000 -16.2547 15.6675 8.46009 16.6377 -4.48794 -11.4444 7.88203 -11.3015 41.6974 TIMING: 6783000 CPU: 17785.1, 0.00257071/step Wall: 17785.1, 0.00257071/step, 2.29722 hours remaining, 209.101562 MB of memory in use. ENERGY: 6783000 677.9443 1906.4785 1812.8428 109.5453 -213332.2494 18212.7070 0.0000 0.0000 34379.3140 -156233.4174 297.6244 -190612.7314 -156147.3736 297.9559 -68.8963 -41.3941 560470.8738 6.9554 6.9849 PRESSURE: 6784000 67.2133 63.3018 -100.982 63.3022 -44.9847 -1.87617 -100.983 -1.87618 74.1403 GPRESSURE: 6784000 71.5603 8.79252 -175.541 135.986 1.57506 -96.773 -41.9137 -27.3505 126.136 PRESSAVG: 6784000 -18.1037 16.2135 -13.7375 16.2135 32.6227 7.91509 -13.7375 7.91511 2.58659 GPRESSAVG: 6784000 -18.1462 16.1411 -13.7227 16.2344 32.6638 7.35257 -13.9103 8.2883 2.54081 TIMING: 6784000 CPU: 17787.6, 0.00257116/step Wall: 17787.6, 0.00257116/step, 2.2969 hours remaining, 209.101562 MB of memory in use. ENERGY: 6784000 629.1817 1849.8851 1843.8095 98.4967 -212815.9732 18017.5947 0.0000 0.0000 34465.0880 -155911.9176 298.3669 -190377.0056 -155820.5707 298.3483 32.1230 66.4238 560713.8703 5.7019 5.6861 LDB: ============= START OF LOAD BALANCING ============== 17791.6 LDB: ============== END OF LOAD BALANCING =============== 17791.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17791.7 LDB: ============= START OF LOAD BALANCING ============== 17791.9 LDB: Largest compute 5785 load 0.023836 is 19.9% of average load 0.119786 LDB: Average compute 0.001353 is 1.1% of average load 0.119786 LDB: TIME 17791.9 LOAD: AVG 0.119786 MAX 0.16949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17791.9 LOAD: AVG 0.119786 MAX 0.16949 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 17791.9 LOAD: AVG 0.119786 MAX 0.16949 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 17791.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17791.9 PRESSURE: 6785000 -54.8278 -38.0722 -170.518 -38.072 29.3843 128.344 -170.518 128.343 -132.053 GPRESSURE: 6785000 -61.9143 -66.5295 -129.297 -53.8479 82.7907 78.9007 -93.3293 67.9121 -71.5913 PRESSAVG: 6785000 -18.9509 -12.9719 -11.5405 -12.9719 25.2308 6.80849 -11.5405 6.80848 -7.11968 GPRESSAVG: 6785000 -18.9796 -12.4201 -11.6855 -13.1337 25.3379 7.15461 -11.6157 6.67947 -7.31743 TIMING: 6785000 CPU: 17790.2, 0.00258283/step Wall: 17790.2, 0.00258283/step, 2.30661 hours remaining, 207.875000 MB of memory in use. ENERGY: 6785000 622.4137 1905.1499 1831.8174 112.3469 -213039.8089 18174.7060 0.0000 0.0000 34433.2041 -155960.1709 298.0909 -190393.3750 -155864.4656 298.7841 -52.4987 -16.9050 561051.8857 -0.2799 -0.3197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6785000 WRITING COORDINATES TO RESTART FILE AT STEP 6785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6786000 -178.278 -72.5669 -4.83793 -72.5681 223.919 27.9454 -4.83798 27.9467 -48.5471 GPRESSURE: 6786000 -124.685 -38.6865 129.591 -73.8331 237.402 77.3092 -21.0276 -33.1913 0.291672 PRESSAVG: 6786000 -25.1461 -28.8594 -4.76306 -28.8594 35.0866 -6.02952 -4.76302 -6.0295 -0.446543 GPRESSAVG: 6786000 -25.4352 -29.1176 -4.7942 -28.4088 35.0447 -5.81388 -4.24822 -6.13295 -0.320979 TIMING: 6786000 CPU: 17794.1, 0.00390595/step Wall: 17794.1, 0.00390595/step, 3.48714 hours remaining, 208.078125 MB of memory in use. ENERGY: 6786000 678.9322 1877.5984 1825.6539 104.6033 -212963.9638 18101.6997 0.0000 0.0000 34598.6768 -155776.7995 299.5234 -190375.4763 -155676.9638 299.2850 -0.9684 37.6697 560708.5931 3.1646 3.0962 PRESSURE: 6787000 -191.956 -51.7725 129.865 -51.7716 -205.214 16.6665 129.865 16.6658 103.04 GPRESSURE: 6787000 -134.674 -51.4749 82.2787 -60.8175 -185.356 39.73 190.342 -46.8642 117.324 PRESSAVG: 6787000 -13.5301 -3.85164 -18.8914 -3.85163 23.3864 -19.0818 -18.8913 -19.0817 -8.36966 GPRESSAVG: 6787000 -13.417 -3.25252 -18.3724 -4.40735 23.1723 -19.2082 -19.1977 -19.061 -8.36553 TIMING: 6787000 CPU: 17796.7, 0.00257471/step Wall: 17796.7, 0.00257471/step, 2.29793 hours remaining, 208.078125 MB of memory in use. ENERGY: 6787000 633.9900 1924.6331 1866.6296 94.8476 -212753.6730 18031.0369 0.0000 0.0000 34615.1064 -155587.4294 299.6656 -190202.5359 -155485.2350 298.9100 -98.0435 -67.5688 563880.1449 0.4955 0.4633 PRESSURE: 6788000 208.117 -50.517 162.668 -50.517 54.3898 53.7584 162.668 53.7594 4.67489 GPRESSURE: 6788000 207.976 -128.512 157.717 15.1449 43.9074 33.5405 87.4275 48.3254 102.834 PRESSAVG: 6788000 8.09336 2.40746 -23.7905 2.40744 -0.64983 -0.34393 -23.7904 -0.343902 -10.3364 GPRESSAVG: 6788000 8.09417 2.18739 -24.4705 2.92031 -0.54916 0.0180339 -23.4083 -0.701725 -10.3493 TIMING: 6788000 CPU: 17799.3, 0.00257443/step Wall: 17799.3, 0.00257443/step, 2.29696 hours remaining, 208.078125 MB of memory in use. ENERGY: 6788000 662.1180 1935.2999 1806.9739 95.0485 -212543.1524 18053.3671 0.0000 0.0000 34593.0815 -155397.2635 299.4750 -189990.3450 -155298.8232 300.0542 89.0604 118.2390 563204.8683 -0.9643 -0.9348 LDB: ============= START OF LOAD BALANCING ============== 17803.3 LDB: ============== END OF LOAD BALANCING =============== 17803.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17803.3 LDB: ============= START OF LOAD BALANCING ============== 17803.5 LDB: Largest compute 5786 load 0.022956 is 19.2% of average load 0.119768 LDB: Average compute 0.001356 is 1.1% of average load 0.119768 LDB: TIME 17803.6 LOAD: AVG 0.119768 MAX 0.169713 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17803.6 LOAD: AVG 0.119768 MAX 0.169713 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 17803.6 LOAD: AVG 0.119768 MAX 0.169713 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: ============== END OF LOAD BALANCING =============== 17803.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17803.6 PRESSURE: 6789000 29.3818 -3.54241 -41.6002 -3.54151 -31.0491 26.4569 -41.5999 26.4574 -31.5597 GPRESSURE: 6789000 52.8757 21.7943 -18.7814 7.39113 -5.02528 51.8502 -107.638 11.1362 18.2679 PRESSAVG: 6789000 -28.7882 -12.8107 -21.2028 -12.8107 7.9739 11.7039 -21.2028 11.7039 26.0041 GPRESSAVG: 6789000 -28.9896 -12.6905 -21.181 -13.0489 8.19806 11.7967 -21.4473 11.8376 26.2408 TIMING: 6789000 CPU: 17801.9, 0.00258382/step Wall: 17801.9, 0.00258382/step, 2.30462 hours remaining, 209.101562 MB of memory in use. ENERGY: 6789000 635.5788 1851.5000 1832.6034 107.5105 -212564.9012 18023.4312 0.0000 0.0000 34627.2070 -155487.0703 299.7704 -190114.2773 -155391.1188 300.3688 -11.0756 22.0394 563826.8258 1.7299 1.8164 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6790000 WRITING COORDINATES TO RESTART FILE AT STEP 6790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6790000 -214.198 -131.799 -176.404 -131.799 -159.539 -67.2118 -176.404 -67.2115 -65.6178 GPRESSURE: 6790000 -166.63 -107.408 -176.237 6.16231 -172.134 11.3527 -152.236 -121.336 -2.4901 PRESSAVG: 6790000 -0.0610599 -6.23684 -9.85008 -6.2368 23.1178 -10.5969 -9.8501 -10.5969 -7.65936 GPRESSAVG: 6790000 0.154173 -6.36305 -9.66254 -5.8853 23.0661 -10.7309 -10.0736 -10.3129 -7.38456 TIMING: 6790000 CPU: 17804.4, 0.00258974/step Wall: 17804.4, 0.00258974/step, 2.30918 hours remaining, 209.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6790000 631.2307 1846.4413 1843.4726 107.6659 -212234.9977 17762.9353 0.0000 0.0000 34571.9199 -155471.3321 299.2918 -190043.2520 -155369.0941 299.6027 -146.4515 -113.7516 562543.1787 5.1325 5.2786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6790000 PRESSURE: 6791000 -143.345 -4.78111 0.323711 -4.78157 -79.5932 -53.9582 0.322963 -53.9597 -153.972 GPRESSURE: 6791000 -73.4415 1.15264 -77.0198 22.2094 -73.752 -79.9304 87.3607 -43.8904 -127.106 PRESSAVG: 6791000 -30.3514 6.05575 -34.5536 6.05576 8.11564 9.00982 -34.5535 9.00978 33.1822 GPRESSAVG: 6791000 -30.342 5.97094 -34.5924 5.52515 8.19303 9.749 -34.4787 8.34105 32.9219 TIMING: 6791000 CPU: 17807, 0.00258062/step Wall: 17807, 0.00258062/step, 2.30034 hours remaining, 209.558594 MB of memory in use. ENERGY: 6791000 627.9018 1861.3055 1829.5181 103.5066 -212319.0255 17710.6755 0.0000 0.0000 34559.5941 -155626.5238 299.1851 -190186.1179 -155533.8102 300.1243 -125.6365 -91.4332 561891.4246 3.6488 3.5910 PRESSURE: 6792000 -10.8027 54.2576 45.413 54.2578 -79.9153 -65.4571 45.4136 -65.4566 -147.98 GPRESSURE: 6792000 11.2377 -21.4874 73.9286 98.8241 -29.4203 -67.2203 44.1695 -52.1584 -115.611 PRESSAVG: 6792000 16.2981 21.863 -0.423809 21.8629 2.5874 -7.85437 -0.423834 -7.85431 -3.21135 GPRESSAVG: 6792000 16.4508 22.0273 -0.417047 21.5994 2.47407 -8.22072 -0.192236 -7.75921 -3.09212 TIMING: 6792000 CPU: 17809.6, 0.00257492/step Wall: 17809.6, 0.00257492/step, 2.29454 hours remaining, 209.558594 MB of memory in use. ENERGY: 6792000 620.5067 1902.9470 1854.9049 104.6282 -212576.1680 18041.4045 0.0000 0.0000 34682.5257 -155369.2510 300.2493 -190051.7767 -155274.2399 299.2185 -79.5660 -44.5979 563102.5362 5.2247 5.2776 LDB: ============= START OF LOAD BALANCING ============== 17813.6 LDB: ============== END OF LOAD BALANCING =============== 17813.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17813.6 LDB: ============= START OF LOAD BALANCING ============== 17813.9 LDB: Largest compute 5785 load 0.023574 is 19.7% of average load 0.119712 LDB: Average compute 0.001354 is 1.1% of average load 0.119712 LDB: TIME 17813.9 LOAD: AVG 0.119712 MAX 0.16811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 17813.9 LOAD: AVG 0.119712 MAX 0.16811 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.43 MB LDB: TIME 17813.9 LOAD: AVG 0.119712 MAX 0.16811 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17813.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17813.9 PRESSURE: 6793000 -109.881 -30.8879 -16.2538 -30.8885 108.383 142.182 -16.2537 142.182 135.017 GPRESSURE: 6793000 -28.7905 -73.0626 19.8047 -19.5099 146.38 150.245 4.25795 140.095 124.044 PRESSAVG: 6793000 3.82908 13.87 -16.0231 13.87 29.756 -15.5402 -16.023 -15.5402 -8.65802 GPRESSAVG: 6793000 3.54335 13.938 -16.0454 14.1345 29.9801 -15.4201 -15.6291 -15.3556 -8.97998 TIMING: 6793000 CPU: 17812.2, 0.00257835/step Wall: 17812.2, 0.00257835/step, 2.29688 hours remaining, 209.738281 MB of memory in use. ENERGY: 6793000 641.5180 1881.9332 1859.2381 101.9514 -212839.0790 18250.8486 0.0000 0.0000 34471.5159 -155632.0738 298.4226 -190103.5897 -155530.7062 300.0011 44.5065 80.5446 560755.2135 8.3090 8.1812 PRESSURE: 6794000 278.183 -183.056 25.4976 -183.055 5.80231 126.429 25.4963 126.43 -88.0046 GPRESSURE: 6794000 262.016 -124.408 106.616 -209.781 76.583 98.9792 -26.2212 56.1217 -68.3016 PRESSAVG: 6794000 -0.844196 23.483 -18.2584 23.483 38.9078 30.8591 -18.2584 30.8591 -23.4568 GPRESSAVG: 6794000 -0.495378 23.4203 -18.3601 23.3701 38.666 31.2595 -18.6544 30.7078 -23.542 TIMING: 6794000 CPU: 17814.7, 0.00257295/step Wall: 17814.7, 0.00257295/step, 2.29135 hours remaining, 209.941406 MB of memory in use. ENERGY: 6794000 595.7628 1851.6515 1895.4869 112.0163 -212711.5612 18147.5093 0.0000 0.0000 34555.7858 -155553.3487 299.1521 -190109.1345 -155458.2706 299.3855 65.3268 90.0993 562394.6913 4.8689 4.8762 PRESSURE: 6795000 7.72067 199.246 62.1356 199.245 63.4612 25.4001 62.1362 25.3983 -27.9073 GPRESSURE: 6795000 39.6769 198.201 61.8717 189.057 129.786 11.1765 -18.2599 32.6873 -28.3903 PRESSAVG: 6795000 63.9761 -13.2202 13.238 -13.2202 -41.9181 18.2567 13.238 18.2567 -23.9773 GPRESSAVG: 6795000 63.6629 -13.1179 13.4832 -13.5534 -41.7802 18.252 12.8784 18.4185 -24.0011 TIMING: 6795000 CPU: 17817.3, 0.00257123/step Wall: 17817.3, 0.00257123/step, 2.28911 hours remaining, 210.199219 MB of memory in use. ENERGY: 6795000 638.3398 1961.1099 1835.2150 110.3964 -213294.7281 18487.8951 0.0000 0.0000 34650.4352 -155611.3367 299.9715 -190261.7719 -155511.3035 299.9451 14.4248 47.0243 562871.0679 -0.6397 -0.7061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6795000 WRITING COORDINATES TO RESTART FILE AT STEP 6795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6796000 -110.183 -268.309 216.453 -268.31 59.4211 -47.9728 216.454 -47.9706 -7.107 GPRESSURE: 6796000 -57.6205 -199.67 174.709 -263.161 96.6296 -9.24168 248.663 9.55005 -4.69319 PRESSAVG: 6796000 4.1105 -0.570334 13.7881 -0.57036 -18.5384 14.8101 13.7882 14.8101 13.2839 GPRESSAVG: 6796000 4.44385 -0.376387 13.0752 -0.261543 -18.8261 14.6352 13.9044 14.8921 13.1455 TIMING: 6796000 CPU: 17820, 0.0026373/step Wall: 17820, 0.0026373/step, 2.34719 hours remaining, 210.324219 MB of memory in use. ENERGY: 6796000 646.7232 1914.2051 1852.9151 117.1009 -213157.9945 18429.3477 0.0000 0.0000 34452.8319 -155744.8705 298.2608 -190197.7025 -155652.7437 299.3040 -19.2897 11.4386 563573.7920 -0.3813 -0.4123 LDB: ============= START OF LOAD BALANCING ============== 17824 LDB: ============== END OF LOAD BALANCING =============== 17824 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17824 LDB: ============= START OF LOAD BALANCING ============== 17824.2 LDB: Largest compute 5785 load 0.024465 is 20.4% of average load 0.119768 LDB: Average compute 0.001358 is 1.1% of average load 0.119768 LDB: TIME 17824.2 LOAD: AVG 0.119768 MAX 0.166014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.738 MB LDB: TIME 17824.2 LOAD: AVG 0.119768 MAX 0.166014 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: TIME 17824.2 LOAD: AVG 0.119768 MAX 0.166014 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17824.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17824.2 PRESSURE: 6797000 -220.099 -179.574 60.7367 -179.575 -37.2884 104.568 60.737 104.569 -157.256 GPRESSURE: 6797000 -175.026 -101.881 -4.78341 -204.293 -46.1932 149.087 60.58 76.3624 -86.5791 PRESSAVG: 6797000 8.22223 -11.9869 4.04066 -11.9869 -13.5501 -35.3909 4.04063 -35.3909 -5.38738 GPRESSAVG: 6797000 8.00619 -12.2961 3.96358 -11.5275 -13.6633 -35.3039 4.04054 -35.1188 -5.03962 TIMING: 6797000 CPU: 17822.5, 0.00257818/step Wall: 17822.5, 0.00257818/step, 2.29386 hours remaining, 209.929688 MB of memory in use. ENERGY: 6797000 644.7153 1918.6778 1839.0453 104.2154 -212944.7711 18020.0355 0.0000 0.0000 34722.2929 -155695.7888 300.5936 -190418.0817 -155601.0893 299.3444 -138.2146 -102.5993 564281.8920 -3.5717 -3.5656 PRESSURE: 6798000 244.62 12.657 -13.4407 12.658 30.1919 55.4848 -13.4383 55.4873 211.815 GPRESSURE: 6798000 296.122 -32.1278 -57.4564 81.713 92.9496 108.705 -13.9087 -65.8501 194.261 PRESSAVG: 6798000 -19.3446 -29.5001 -1.0815 -29.5001 11.2305 19.8454 -1.08156 19.8454 32.643 GPRESSAVG: 6798000 -19.6243 -29.6232 -0.371475 -29.5212 11.6234 19.6061 -1.60686 19.7948 32.6212 TIMING: 6798000 CPU: 17825.1, 0.00256157/step Wall: 17825.1, 0.00256157/step, 2.27837 hours remaining, 209.929688 MB of memory in use. ENERGY: 6798000 617.2055 1912.1972 1831.6278 109.1878 -213161.2536 18331.2019 0.0000 0.0000 34596.4365 -155763.3968 299.5040 -190359.8334 -155666.1049 299.7081 162.2089 194.4443 560955.1468 8.1763 8.2068 PRESSURE: 6799000 -210.25 -294.95 -149.934 -294.95 5.69993 111.171 -149.934 111.172 -385.041 GPRESSURE: 6799000 -140.35 -225.436 -240.326 -209.188 0.630876 186.277 -84.8075 60.4729 -350.135 PRESSAVG: 6799000 -10.302 -19.0349 2.29651 -19.0349 -10.5529 -25.0133 2.29652 -25.0133 9.90827 GPRESSAVG: 6799000 -9.82841 -19.1427 2.12126 -18.5857 -11.0338 -25.1607 2.88897 -25.1184 10.0578 TIMING: 6799000 CPU: 17827.7, 0.00257024/step Wall: 17827.7, 0.00257024/step, 2.28537 hours remaining, 209.929688 MB of memory in use. ENERGY: 6799000 620.7140 1914.7167 1845.1110 107.1726 -212900.2946 17813.2243 0.0000 0.0000 34580.9737 -156018.3824 299.3701 -190599.3561 -155913.6601 298.6430 -196.5303 -163.2847 563187.6388 -3.6489 -3.6015 PRESSURE: 6800000 -305.684 0.870361 85.2328 0.871469 126.633 -38.0817 85.2333 -38.0818 101.258 GPRESSURE: 6800000 -260.318 34.4281 36.061 -24.5896 144.972 -33.4014 88.1066 -70.8593 136.582 PRESSAVG: 6800000 -0.319743 -0.597721 7.77341 -0.597716 21.6513 32.3876 7.77341 32.3876 -15.0051 GPRESSAVG: 6800000 -0.417921 -0.683371 8.19432 -1.10763 21.9454 32.7335 7.28744 32.1458 -15.2745 TIMING: 6800000 CPU: 17830.2, 0.00256906/step Wall: 17830.2, 0.00256906/step, 2.28361 hours remaining, 209.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6800000 652.3783 1940.9610 1831.1786 107.2771 -213011.3759 18144.9687 0.0000 0.0000 34532.6083 -155802.0038 298.9514 -190334.6121 -155702.9983 299.0628 -25.9309 7.0786 561696.9702 2.1088 2.0843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6800000 WRITING COORDINATES TO RESTART FILE AT STEP 6800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17834.3 LDB: ============== END OF LOAD BALANCING =============== 17834.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17834.3 LDB: ============= START OF LOAD BALANCING ============== 17834.6 LDB: Largest compute 5786 load 0.024138 is 20.2% of average load 0.119768 LDB: Average compute 0.001362 is 1.1% of average load 0.119768 LDB: TIME 17834.6 LOAD: AVG 0.119768 MAX 0.169008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 17834.6 LOAD: AVG 0.119768 MAX 0.169008 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 17834.6 LOAD: AVG 0.119768 MAX 0.169008 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: ============== END OF LOAD BALANCING =============== 17834.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17834.6 PRESSURE: 6801000 113.249 69.3941 7.61686 69.3956 -34.7665 232.539 7.61719 232.539 -33.1701 GPRESSURE: 6801000 131.205 -0.991057 -12.6619 92.2631 -22.8867 134.106 13.7916 266.913 41.1761 PRESSAVG: 6801000 28.1438 -11.8757 -21.5764 -11.8757 3.46009 16.7176 -21.5765 16.7175 -27.4659 GPRESSAVG: 6801000 28.0592 -12.2168 -22.1099 -11.5319 3.42968 16.6447 -21.5804 16.7454 -27.3089 TIMING: 6801000 CPU: 17832.9, 0.00261959/step Wall: 17832.9, 0.00261959/step, 2.3278 hours remaining, 210.500000 MB of memory in use. ENERGY: 6801000 609.5161 1897.8548 1857.3495 105.4821 -212915.4707 18241.7520 0.0000 0.0000 34384.2762 -155819.2400 297.6673 -190203.5162 -155721.4907 299.4007 15.1043 49.8316 561980.3635 1.3793 1.3933 PRESSURE: 6802000 -60.4545 164.923 133.445 164.922 -65.8656 -53.8302 133.445 -53.8315 -67.2783 GPRESSURE: 6802000 -77.4607 171.335 71.2391 97.3055 7.16725 1.05185 214.705 -87.8373 -4.56184 PRESSAVG: 6802000 -9.32482 -23.2088 -25.3816 -23.2088 7.38047 8.9949 -25.3817 8.99491 -8.27546 GPRESSAVG: 6802000 -9.16966 -22.5697 -25.59 -23.303 7.25557 8.66352 -25.213 9.42446 -8.35792 TIMING: 6802000 CPU: 17835.4, 0.00256696/step Wall: 17835.4, 0.00256696/step, 2.28032 hours remaining, 210.703125 MB of memory in use. ENERGY: 6802000 620.3109 1922.8188 1826.0680 105.6412 -212745.9513 17891.3815 0.0000 0.0000 34443.0958 -155936.6352 298.1765 -190379.7309 -155843.1191 298.9740 -64.5328 -24.9517 560645.6044 -3.4066 -3.4240 PRESSURE: 6803000 -143.14 17.5341 -32.8805 17.5358 28.271 100.573 -32.8793 100.571 -194.349 GPRESSURE: 6803000 -87.157 50.3739 25.9326 -36.598 14.8263 119.503 -54.7564 159.025 -145.124 PRESSAVG: 6803000 2.31391 -15.2465 11.8417 -15.2466 -7.08791 25.3252 11.8417 25.3252 -6.91056 GPRESSAVG: 6803000 2.27016 -15.4961 12.5222 -15.1083 -7.06528 25.6746 11.6056 25.3089 -6.9649 TIMING: 6803000 CPU: 17838, 0.00256515/step Wall: 17838, 0.00256515/step, 2.278 hours remaining, 210.703125 MB of memory in use. ENERGY: 6803000 633.9033 1867.8979 1863.7086 109.5239 -212694.2355 17781.3273 0.0000 0.0000 34394.3678 -156043.5067 297.7547 -190437.8745 -155948.3800 298.0917 -103.0726 -72.4850 560678.6692 -3.8949 -3.9200 PRESSURE: 6804000 -44.2493 1.23529 51.5691 1.236 -202.803 90.4573 51.5693 90.4592 25.5033 GPRESSURE: 6804000 -27.8762 16.9559 104.837 -77.6986 -140.03 19.4345 120.2 105.122 40.3523 PRESSAVG: 6804000 39.3082 -20.6114 15.4473 -20.6114 -5.60953 -10.3455 15.4473 -10.3455 -36.5269 GPRESSAVG: 6804000 39.6501 -20.8468 15.3717 -20.8883 -5.70995 -10.658 15.9264 -10.8023 -36.6151 TIMING: 6804000 CPU: 17840.6, 0.00256517/step Wall: 17840.6, 0.00256517/step, 2.2773 hours remaining, 210.703125 MB of memory in use. ENERGY: 6804000 639.9949 1962.0434 1821.8091 114.1330 -212512.3273 17826.3935 0.0000 0.0000 34289.8968 -155858.0566 296.8503 -190147.9534 -155760.0746 299.3704 -73.8498 -42.5179 562169.7720 -0.9427 -0.8916 LDB: ============= START OF LOAD BALANCING ============== 17844.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17844.6 LDB: =============== DONE WITH MIGRATION ================ 17844.6 LDB: ============= START OF LOAD BALANCING ============== 17844.8 LDB: Largest compute 5785 load 0.024862 is 20.8% of average load 0.119762 LDB: Average compute 0.001361 is 1.1% of average load 0.119762 LDB: TIME 17844.8 LOAD: AVG 0.119762 MAX 0.169759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.289 MB LDB: TIME 17844.8 LOAD: AVG 0.119762 MAX 0.169759 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: TIME 17844.8 LOAD: AVG 0.119762 MAX 0.169759 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17844.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17844.8 PRESSURE: 6805000 -27.0737 -24.8201 118.09 -24.8199 96.3419 -59.0791 118.089 -59.0805 19.2643 GPRESSURE: 6805000 -1.61304 -13.2333 87.9511 -18.3885 176.145 -128.95 135.99 -42.0602 4.17524 PRESSAVG: 6805000 -1.79675 14.5507 24.0441 14.5507 48.9527 19.3415 24.0441 19.3415 -35.8512 GPRESSAVG: 6805000 -1.94556 14.7461 24.0362 14.5959 49.1424 19.2734 23.4411 19.8339 -35.784 TIMING: 6805000 CPU: 17843.1, 0.00258328/step Wall: 17843.1, 0.00258328/step, 2.29266 hours remaining, 210.109375 MB of memory in use. ENERGY: 6805000 646.1000 1874.9465 1840.5270 115.3824 -213271.1962 18415.0175 0.0000 0.0000 34384.8590 -155994.3638 297.6724 -190379.2228 -155905.4078 298.1286 29.5108 59.5692 562811.9371 3.7683 3.8043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6805000 WRITING COORDINATES TO RESTART FILE AT STEP 6805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6806000 -88.6333 20.7749 57.7267 20.7763 249.851 46.5494 57.7262 46.548 173.812 GPRESSURE: 6806000 -10.8974 34.7443 -5.61671 31.4865 255.381 22.9009 49.7681 33.9118 198.131 PRESSAVG: 6806000 10.4541 11.7936 -0.228124 11.7937 -5.89354 7.59605 -0.228152 7.59604 2.96894 GPRESSAVG: 6806000 10.4953 12.117 -0.446655 11.8434 -5.96298 7.72947 0.145699 7.5925 3.0752 TIMING: 6806000 CPU: 17845.7, 0.00258624/step Wall: 17845.7, 0.00258624/step, 2.29457 hours remaining, 210.242188 MB of memory in use. ENERGY: 6806000 659.6373 1905.8956 1848.3993 101.8824 -213126.6781 18219.6561 0.0000 0.0000 34522.1617 -155869.0457 298.8610 -190391.2074 -155778.7057 298.6755 111.6764 147.5380 560751.7100 2.5098 2.5358 PRESSURE: 6807000 -79.6235 -57.8848 67.9161 -57.8855 -60.2883 -96.8265 67.9164 -96.8267 -213.219 GPRESSURE: 6807000 4.19606 -17.7082 35.5982 -98.9322 -58.1771 -48.3577 102.053 10.1236 -182.686 PRESSAVG: 6807000 -14.3529 18.9946 10.8842 18.9946 24.1366 -5.37214 10.8842 -5.37213 -6.06159 GPRESSAVG: 6807000 -14.4588 19.0035 10.7968 18.8554 24.2175 -5.63375 10.8741 -5.42987 -5.96837 TIMING: 6807000 CPU: 17848.3, 0.00257145/step Wall: 17848.3, 0.00257145/step, 2.28073 hours remaining, 210.242188 MB of memory in use. ENERGY: 6807000 666.1493 1877.0393 1836.5099 106.8888 -213254.1426 18263.5915 0.0000 0.0000 34865.1182 -155638.8457 301.8300 -190503.9638 -155536.2728 299.5417 -117.7103 -78.8890 561106.7292 1.2407 1.2634 PRESSURE: 6808000 84.9518 -122.886 -87.8234 -122.886 39.5464 23.5035 -87.8235 23.5025 68.7212 GPRESSURE: 6808000 114.665 -120.247 -101.873 -118.894 72.7973 6.12353 -118.672 9.60835 116.065 PRESSAVG: 6808000 -1.40061 -2.72055 -4.56636 -2.72054 22.3062 -17.392 -4.56636 -17.392 -21.1153 GPRESSAVG: 6808000 -1.20317 -3.01796 -4.32482 -2.52706 22.2152 -17.6174 -4.69742 -17.3613 -20.9358 TIMING: 6808000 CPU: 17850.9, 0.00256763/step Wall: 17850.9, 0.00256763/step, 2.27663 hours remaining, 210.242188 MB of memory in use. ENERGY: 6808000 608.4065 1885.3662 1828.5254 107.8411 -212875.8405 18208.9494 0.0000 0.0000 34788.4378 -155448.3141 301.1662 -190236.7519 -155345.9030 300.2604 64.4065 101.1760 560750.7339 -0.0699 0.0254 LDB: ============= START OF LOAD BALANCING ============== 17854.9 LDB: ============== END OF LOAD BALANCING =============== 17854.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17854.9 LDB: ============= START OF LOAD BALANCING ============== 17855.1 LDB: Largest compute 5785 load 0.024551 is 20.5% of average load 0.119763 LDB: Average compute 0.001360 is 1.1% of average load 0.119763 LDB: TIME 17855.1 LOAD: AVG 0.119763 MAX 0.170428 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.078 MB LDB: TIME 17855.1 LOAD: AVG 0.119763 MAX 0.170428 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: TIME 17855.1 LOAD: AVG 0.119763 MAX 0.170428 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17855.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17855.2 PRESSURE: 6809000 67.1027 -18.1666 213.391 -18.1674 -198.077 95.8962 213.391 95.8965 -308.587 GPRESSURE: 6809000 80.2817 17.7351 223.94 -86.8049 -108.013 -40.5456 250.326 178.238 -326.311 PRESSAVG: 6809000 1.6335 2.07027 -8.12541 2.07025 -34.9084 32.11 -8.12547 32.11 29.5056 GPRESSAVG: 6809000 1.52153 2.34582 -8.57655 1.822 -34.8515 32.4645 -8.19735 32.1928 29.6009 TIMING: 6809000 CPU: 17853.4, 0.00258988/step Wall: 17853.4, 0.00258988/step, 2.29564 hours remaining, 209.613281 MB of memory in use. ENERGY: 6809000 658.2881 1908.4421 1829.7413 101.2368 -212676.2051 18014.1107 0.0000 0.0000 34786.0466 -155378.3396 301.1455 -190164.3862 -155281.1831 299.9939 -146.5203 -118.0142 563029.8684 -1.2564 -1.2430 PRESSURE: 6810000 -84.8574 -88.2069 -23.4923 -88.2069 -122.418 -152.679 -23.4927 -152.679 55.7483 GPRESSURE: 6810000 -32.7795 -131.714 -9.54539 -64.6013 -94.484 -206.412 -15.7465 -165.8 75.8069 PRESSAVG: 6810000 22.589 35.2934 4.73365 35.2934 -5.35795 28.3972 4.73364 28.3972 -4.40765 GPRESSAVG: 6810000 22.485 35.3029 4.94531 35.4199 -5.45282 28.1023 4.90919 28.4769 -4.46166 TIMING: 6810000 CPU: 17856, 0.00257924/step Wall: 17856, 0.00257924/step, 2.28549 hours remaining, 209.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6810000 642.4488 1923.7446 1856.7340 106.0411 -212801.7125 18076.4432 0.0000 0.0000 34673.4621 -155522.8387 300.1708 -190196.3009 -155428.5332 300.4047 -50.5092 -17.1522 562266.5292 4.2745 4.1902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6810000 WRITING COORDINATES TO RESTART FILE AT STEP 6810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6811000 -87.7161 23.9449 -115.158 23.9455 -289.833 23.8068 -115.159 23.8075 57.7254 GPRESSURE: 6811000 -50.9966 28.9087 -40.386 61.8503 -239.389 50.6483 -182.933 1.15468 64.9821 PRESSAVG: 6811000 10.6967 27.4344 -11.4171 27.4344 -16.3359 -5.09151 -11.4171 -5.09154 15.0164 GPRESSAVG: 6811000 10.6615 27.2948 -11.5666 27.5473 -16.3709 -4.90605 -11.9112 -4.85244 15.0407 TIMING: 6811000 CPU: 17858.9, 0.00290718/step Wall: 17858.9, 0.00290718/step, 2.57527 hours remaining, 209.613281 MB of memory in use. ENERGY: 6811000 643.2087 1888.8011 1825.6765 110.1230 -212572.1022 17847.8444 0.0000 0.0000 34596.0211 -155660.4274 299.5004 -190256.4485 -155568.4920 300.1286 -106.6078 -75.1345 562332.1768 3.1257 3.1104 PRESSURE: 6812000 -36.2604 -139.035 -11.1219 -139.034 -198.28 69.6973 -11.1211 69.6964 -71.447 GPRESSURE: 6812000 -19.2287 -208.341 -27.6262 -74.0736 -151.375 140.525 20.1689 111.03 -39.4236 PRESSAVG: 6812000 40.1159 23.684 7.96269 23.6839 -19.6165 -23.3571 7.96271 -23.3571 -16.1773 GPRESSAVG: 6812000 39.9247 23.4534 7.83805 23.6783 -19.6029 -22.8513 7.79585 -23.9668 -16.2026 TIMING: 6812000 CPU: 17861.5, 0.00257609/step Wall: 17861.5, 0.00257609/step, 2.28127 hours remaining, 209.613281 MB of memory in use. ENERGY: 6812000 636.1971 1865.0701 1851.9668 104.9801 -212799.8254 18011.7953 0.0000 0.0000 34731.4667 -155598.3494 300.6730 -190329.8161 -155498.9899 300.2678 -101.9957 -70.0090 561202.4820 1.4407 1.3731 LDB: ============= START OF LOAD BALANCING ============== 17865.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17865.5 LDB: =============== DONE WITH MIGRATION ================ 17865.5 LDB: ============= START OF LOAD BALANCING ============== 17865.8 LDB: Largest compute 5785 load 0.025989 is 21.7% of average load 0.119820 LDB: Average compute 0.001363 is 1.1% of average load 0.119820 LDB: TIME 17865.8 LOAD: AVG 0.11982 MAX 0.170154 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17865.8 LOAD: AVG 0.11982 MAX 0.170154 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 17865.8 LOAD: AVG 0.11982 MAX 0.170154 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: ============== END OF LOAD BALANCING =============== 17865.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17865.8 PRESSURE: 6813000 -2.49758 61.7138 -5.47177 61.7145 -232.209 -59.6274 -5.47066 -59.6279 -20.5146 GPRESSURE: 6813000 31.0658 69.3389 -25.8917 72.0341 -201.561 -61.0251 -40.7793 -70.6175 21.5642 PRESSAVG: 6813000 -2.91858 -25.2402 13.2596 -25.2402 -10.5088 -13.8824 13.2596 -13.8824 27.9735 GPRESSAVG: 6813000 -2.85283 -24.3089 13.6464 -25.6483 -10.4964 -13.9639 13.2856 -13.5886 27.6374 TIMING: 6813000 CPU: 17864.1, 0.00259027/step Wall: 17864.1, 0.00259027/step, 2.2931 hours remaining, 209.101562 MB of memory in use. ENERGY: 6813000 616.3970 1880.0661 1810.2440 108.5858 -212483.0564 17957.0887 0.0000 0.0000 34311.0797 -155799.5951 297.0337 -190110.6748 -155701.8549 299.5648 -85.0737 -49.6436 561396.3093 4.8487 4.7627 PRESSURE: 6814000 -169.885 -33.1974 -32.6812 -33.197 20.1987 206.779 -32.6813 206.778 -288.209 GPRESSURE: 6814000 -133.799 47.3553 19.7979 -1.0591 42.3435 193.847 -24.4182 142.674 -258.89 PRESSAVG: 6814000 25.3579 -8.8682 12.1717 -8.8682 -3.34619 3.48303 12.1717 3.48302 -21.1172 GPRESSAVG: 6814000 25.3486 -8.91927 12.0068 -8.96371 -3.52339 3.73807 12.2968 2.96369 -20.9923 TIMING: 6814000 CPU: 17866.7, 0.00258053/step Wall: 17866.7, 0.00258053/step, 2.28377 hours remaining, 209.359375 MB of memory in use. ENERGY: 6814000 652.3589 1909.6490 1858.3567 104.6891 -212566.3277 17957.3765 0.0000 0.0000 34335.9683 -155747.9293 297.2491 -190083.8976 -155656.4552 299.0209 -145.9652 -116.7816 561802.7846 0.2982 0.2776 PRESSURE: 6815000 65.3035 66.8491 -90.3835 66.8504 178.293 -141.482 -90.3827 -141.482 -93.9446 GPRESSURE: 6815000 70.5144 106.374 -84.3054 -13.7558 210.361 -227.981 -108.628 -141.437 -27.7486 PRESSAVG: 6815000 10.6695 -7.70258 -30.1886 -7.70257 -14.2876 -7.02106 -30.1886 -7.02107 -28.4331 GPRESSAVG: 6815000 10.4997 -8.17339 -30.3208 -7.03285 -14.2189 -7.55249 -29.7878 -6.7911 -28.6263 TIMING: 6815000 CPU: 17869.3, 0.0025761/step Wall: 17869.3, 0.0025761/step, 2.27914 hours remaining, 209.359375 MB of memory in use. ENERGY: 6815000 630.9706 1895.8250 1828.9882 109.5954 -212958.2075 18221.5519 0.0000 0.0000 34544.4094 -155726.8670 299.0536 -190271.2764 -155617.8513 299.2245 49.8838 84.3757 560057.6624 -10.6837 -10.7818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6815000 WRITING VELOCITIES TO RESTART FILE AT STEP 6815000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6815000 WRITING COORDINATES TO RESTART FILE AT STEP 6815000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6816000 127.914 20.8636 25.121 20.8644 -104.564 -27.1118 25.1208 -27.1122 16.0435 GPRESSURE: 6816000 216.791 -9.3548 12.7255 116.772 -155.588 24.3772 17.0794 -60.2889 75.2827 PRESSAVG: 6816000 3.85065 -1.21357 -9.10352 -1.21355 -23.2451 13.5677 -9.10352 13.5677 13.0773 GPRESSAVG: 6816000 3.90231 -1.34054 -8.8905 -1.0866 -23.4879 14.0919 -9.19018 13.4394 13.2153 TIMING: 6816000 CPU: 17872, 0.00273192/step Wall: 17872, 0.00273192/step, 2.41623 hours remaining, 209.359375 MB of memory in use. ENERGY: 6816000 643.2234 1907.4785 1842.8650 96.5895 -212731.6598 18146.9578 0.0000 0.0000 34836.6653 -155257.8803 301.5837 -190094.5456 -155158.3951 299.8159 13.1312 45.4954 564029.3495 -2.1057 -2.1235 LDB: ============= START OF LOAD BALANCING ============== 17876 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17876 LDB: =============== DONE WITH MIGRATION ================ 17876 LDB: ============= START OF LOAD BALANCING ============== 17876.3 LDB: Largest compute 5785 load 0.024136 is 20.2% of average load 0.119751 LDB: Average compute 0.001365 is 1.1% of average load 0.119751 LDB: TIME 17876.3 LOAD: AVG 0.119751 MAX 0.171162 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.684 MB LDB: TIME 17876.3 LOAD: AVG 0.119751 MAX 0.171162 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.688 MB LDB: TIME 17876.3 LOAD: AVG 0.119751 MAX 0.171162 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.688 MB LDB: ============== END OF LOAD BALANCING =============== 17876.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17876.3 PRESSURE: 6817000 293.764 65.3828 -55.4741 65.3824 138.781 -32.0014 -55.4733 -32.0014 -14.9722 GPRESSURE: 6817000 337.625 85.5615 -10.4888 70.305 197.007 -71.0984 -72.7562 -63.5412 -5.83178 PRESSAVG: 6817000 23.5892 -17.2484 -10.4766 -17.2484 -1.28778 13.9614 -10.4767 13.9614 -4.33979 GPRESSAVG: 6817000 23.4447 -16.6083 -10.1649 -17.9352 -1.24612 13.5837 -10.738 14.5506 -4.2161 TIMING: 6817000 CPU: 17874.6, 0.00257858/step Wall: 17874.6, 0.00257858/step, 2.27989 hours remaining, 208.625000 MB of memory in use. ENERGY: 6817000 682.0487 1882.2212 1841.8012 100.4759 -213270.6079 18646.7376 0.0000 0.0000 34729.2687 -155388.0546 300.6539 -190117.3233 -155292.3469 300.1290 139.1909 176.2670 562755.4548 5.9872 5.9942 PRESSURE: 6818000 -14.6465 5.52631 -54.2157 5.52633 -101.498 -107.473 -54.2163 -107.473 -116.832 GPRESSURE: 6818000 -17.1129 -4.77196 -43.3989 44.8876 -22.8563 -79.9872 10.0643 -69.4131 -112.782 PRESSAVG: 6818000 -17.8698 13.3671 -2.76191 13.3671 27.9618 8.80308 -2.76194 8.80313 -6.23525 GPRESSAVG: 6818000 -17.929 13.0701 -2.84127 13.546 28.169 8.87671 -2.98098 8.43394 -6.4044 TIMING: 6818000 CPU: 17877.1, 0.00257193/step Wall: 17877.1, 0.00257193/step, 2.2733 hours remaining, 208.625000 MB of memory in use. ENERGY: 6818000 616.9851 1897.0336 1829.9125 113.9162 -212633.7657 18064.2402 0.0000 0.0000 34621.8466 -155489.8315 299.7240 -190111.6781 -155397.3079 300.0964 -77.6589 -50.9169 563176.6417 1.2856 1.2785 PRESSURE: 6819000 267.904 -57.2672 -64.7768 -57.2686 -219.135 -65.0336 -64.7775 -65.0347 -221.941 GPRESSURE: 6819000 277.819 -102.214 -59.4204 -36.8782 -149.852 -91.2269 -25.1712 7.80471 -199.288 PRESSAVG: 6819000 12.0131 16.4573 -4.93214 16.4573 -11.3743 8.35842 -4.93211 8.35835 3.03106 GPRESSAVG: 6819000 11.9606 16.4653 -5.41602 16.6542 -11.4045 8.47048 -4.48627 8.58332 3.05408 TIMING: 6819000 CPU: 17879.7, 0.00255795/step Wall: 17879.7, 0.00255795/step, 2.26023 hours remaining, 208.625000 MB of memory in use. ENERGY: 6819000 676.1179 1925.8550 1828.0552 107.2682 -212882.0461 18120.6343 0.0000 0.0000 34441.1275 -155782.9880 298.1595 -190224.1155 -155698.3769 299.4788 -57.7241 -23.7738 562006.8255 1.2233 1.2034 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6820000 WRITING COORDINATES TO RESTART FILE AT STEP 6820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6820000 -65.2164 136.685 -101.177 136.686 -243.825 10.2957 -101.177 10.2964 -358.4 GPRESSURE: 6820000 -66.2448 145.535 -76.5641 42.4702 -170.994 -8.95823 -168.479 94.8692 -328.724 PRESSAVG: 6820000 29.3209 4.26783 -18.335 4.26781 -44.8115 12.3129 -18.335 12.3129 18.6314 GPRESSAVG: 6820000 29.3767 3.95869 -17.7011 4.26872 -45.0846 12.0464 -18.8085 11.9977 18.7997 TIMING: 6820000 CPU: 17882.3, 0.00258365/step Wall: 17882.3, 0.00258365/step, 2.28223 hours remaining, 208.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6820000 679.1763 1850.0285 1857.5619 101.9974 -213132.7875 18060.9918 0.0000 0.0000 34630.8997 -155952.1319 299.8024 -190583.0316 -155863.6668 299.3453 -222.4802 -188.6544 562549.7633 1.0469 1.0306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6820000 LDB: ============= START OF LOAD BALANCING ============== 17886.3 LDB: ============== END OF LOAD BALANCING =============== 17886.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17886.3 LDB: ============= START OF LOAD BALANCING ============== 17886.6 LDB: Largest compute 5785 load 0.026271 is 21.9% of average load 0.119780 LDB: Average compute 0.001366 is 1.1% of average load 0.119780 LDB: TIME 17886.6 LOAD: AVG 0.11978 MAX 0.16907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 17886.6 LOAD: AVG 0.11978 MAX 0.16907 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 17886.6 LOAD: AVG 0.11978 MAX 0.16907 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: ============== END OF LOAD BALANCING =============== 17886.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17886.6 PRESSURE: 6821000 -260.862 98.3051 -83.5006 98.3058 -253.973 -213.605 -83.5002 -213.605 157.945 GPRESSURE: 6821000 -172.264 167.461 -77.788 9.87258 -177.298 -234.47 23.2343 -233.962 92.4514 PRESSAVG: 6821000 -7.00691 9.06404 22.2 9.06402 8.29625 1.69666 22.2 1.69667 -11.6737 GPRESSAVG: 6821000 -6.87989 8.93302 21.9458 9.30919 8.59774 2.24928 22.486 1.52887 -11.9468 TIMING: 6821000 CPU: 17884.9, 0.00259301/step Wall: 17884.9, 0.00259301/step, 2.28977 hours remaining, 209.613281 MB of memory in use. ENERGY: 6821000 646.6334 1878.4256 1822.3694 103.3052 -213132.7264 18193.7301 0.0000 0.0000 34577.1641 -155911.0986 299.3372 -190488.2627 -155816.2044 298.7705 -118.9635 -85.7033 561969.5883 -3.4614 -3.4096 PRESSURE: 6822000 347.287 -46.5737 -65.7174 -46.5741 277.641 -94.4539 -65.7182 -94.4526 -65.6464 GPRESSURE: 6822000 394.7 -23.0364 -100.985 -26.092 278.45 -133.222 -46.091 -58.3253 -9.94492 PRESSAVG: 6822000 -0.222863 14.938 -12.3183 14.938 -6.15544 -3.26999 -12.3183 -3.27004 7.77431 GPRESSAVG: 6822000 -0.287594 14.8336 -12.369 15.2976 -6.37571 -3.75369 -12.3934 -2.8875 7.75288 TIMING: 6822000 CPU: 17887.5, 0.00257821/step Wall: 17887.5, 0.00257821/step, 2.27598 hours remaining, 209.613281 MB of memory in use. ENERGY: 6822000 586.6155 1880.8955 1809.5579 105.8282 -213193.0821 18554.4346 0.0000 0.0000 34527.3302 -155728.4202 298.9058 -190255.7504 -155643.1144 298.8042 186.4272 221.0683 562427.0287 0.4653 0.3632 PRESSURE: 6823000 205.28 26.4457 -81.9939 26.4453 -203.201 25.2888 -81.9943 25.2872 288.8 GPRESSURE: 6823000 254.875 -109.97 -18.3828 131.901 -220.491 4.58107 -82.9491 -15.4017 350.146 PRESSAVG: 6823000 -12.3026 10.8905 -37.4057 10.8905 -8.68558 16.1273 -37.4057 16.1273 17.7222 GPRESSAVG: 6823000 -12.1886 11.7386 -37.4437 10.0644 -8.92933 16.2647 -37.417 15.4099 17.8275 TIMING: 6823000 CPU: 17890, 0.00258657/step Wall: 17890, 0.00258657/step, 2.28265 hours remaining, 209.613281 MB of memory in use. ENERGY: 6823000 616.0949 1865.3539 1854.2530 99.4528 -213126.7309 18420.5112 0.0000 0.0000 34635.1057 -155635.9592 299.8388 -190271.0649 -155539.6160 298.6538 96.9594 128.1765 563549.9485 -1.0886 -1.0968 PRESSURE: 6824000 25.8275 8.02235 -6.50871 8.02181 -93.0622 -37.7214 -6.50898 -37.7215 56.5116 GPRESSURE: 6824000 88.7235 -5.53585 -36.5838 -6.69656 -50.6575 19.1347 22.2533 -67.215 54.7671 PRESSAVG: 6824000 -1.70803 11.1439 16.0131 11.1439 -40.7192 19.6582 16.0131 19.6583 43.8063 GPRESSAVG: 6824000 -1.88979 10.9384 16.0885 11.734 -40.5391 19.7274 16.2043 20.1741 43.4832 TIMING: 6824000 CPU: 17892.6, 0.00258085/step Wall: 17892.6, 0.00258085/step, 2.27688 hours remaining, 209.613281 MB of memory in use. ENERGY: 6824000 636.8147 1893.1760 1818.6310 108.0294 -212659.1547 18158.2759 0.0000 0.0000 34479.8424 -155564.3854 298.4946 -190044.2277 -155470.7789 299.0923 -3.5744 30.9444 561949.7949 0.4597 0.3514 LDB: ============= START OF LOAD BALANCING ============== 17896.6 LDB: ============== END OF LOAD BALANCING =============== 17896.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17896.6 LDB: ============= START OF LOAD BALANCING ============== 17896.9 LDB: Largest compute 5785 load 0.026036 is 21.7% of average load 0.119786 LDB: Average compute 0.001369 is 1.1% of average load 0.119786 LDB: TIME 17896.9 LOAD: AVG 0.119786 MAX 0.170573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17896.9 LOAD: AVG 0.119786 MAX 0.170573 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 17896.9 LOAD: AVG 0.119786 MAX 0.170573 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 17896.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17896.9 PRESSURE: 6825000 56.4871 -12.5681 -197.909 -12.5671 -135.363 44.9467 -197.908 44.9457 -135.399 GPRESSURE: 6825000 57.2315 90.7813 -165.624 -51.9249 -161.827 -5.37778 -177.845 53.1496 -15.4029 PRESSAVG: 6825000 33.9421 -3.48437 10.8521 -3.48439 15.8852 -17.0479 10.8521 -17.0479 -53.826 GPRESSAVG: 6825000 33.9536 -3.64641 11.2291 -3.47804 15.9079 -16.8728 10.7546 -17.3472 -53.7367 TIMING: 6825000 CPU: 17895.2, 0.00259142/step Wall: 17895.2, 0.00259142/step, 2.28549 hours remaining, 208.078125 MB of memory in use. ENERGY: 6825000 652.2624 1847.8236 1848.5119 116.4841 -212807.6500 18062.4922 0.0000 0.0000 34421.3345 -155858.7412 297.9881 -190280.0757 -155766.0530 298.8524 -71.4251 -39.9994 562450.9000 -1.3329 -1.2917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6825000 WRITING COORDINATES TO RESTART FILE AT STEP 6825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6826000 35.9843 67.4659 -48.1054 67.4646 64.0783 46.3411 -48.1067 46.3416 142.276 GPRESSURE: 6826000 47.654 72.881 -91.6066 34.8003 135.534 -57.344 -78.0017 104.687 155.334 PRESSAVG: 6826000 0.589013 -22.7403 -21.6859 -22.7404 -13.3419 -4.8267 -21.6859 -4.82673 1.8034 GPRESSAVG: 6826000 0.903523 -22.676 -21.892 -22.5258 -13.3702 -5.00689 -21.3546 -4.64773 1.44169 TIMING: 6826000 CPU: 17899.7, 0.00450438/step Wall: 17899.7, 0.00450438/step, 3.97136 hours remaining, 208.078125 MB of memory in use. ENERGY: 6826000 609.5429 1853.5904 1842.4485 99.3605 -212736.1260 18191.5849 0.0000 0.0000 34541.0227 -155598.5760 299.0243 -190139.5987 -155498.8043 298.6169 80.7796 112.8406 562222.2781 -3.6498 -3.6750 PRESSURE: 6827000 139.97 225.241 50.6244 225.242 -341.259 161.454 50.6254 161.453 110.154 GPRESSURE: 6827000 137.44 179.426 88.3351 242.701 -286.946 104.888 104.771 223.337 145.289 PRESSAVG: 6827000 3.96209 7.79807 -34.3245 7.79805 11.7361 13.3402 -34.3245 13.3402 0.415563 GPRESSAVG: 6827000 4.0299 7.98992 -34.5053 7.42295 11.5474 13.2853 -34.1785 13.6589 0.478046 TIMING: 6827000 CPU: 17902.3, 0.00258013/step Wall: 17902.3, 0.00258013/step, 2.2741 hours remaining, 208.078125 MB of memory in use. ENERGY: 6827000 637.4607 1909.2600 1843.8235 105.1115 -212734.8327 18125.4358 0.0000 0.0000 34621.1929 -155492.5483 299.7183 -190113.7411 -155404.6772 300.3163 -30.3781 -1.4058 562746.9562 5.3713 5.3518 PRESSURE: 6828000 -44.9756 155.291 80.5424 155.291 -68.5314 53.8623 80.5436 53.8618 12.6473 GPRESSURE: 6828000 -22.5622 169.215 56.8631 152.944 -12.2467 85.84 153.141 150.19 40.8566 PRESSAVG: 6828000 22.679 -7.1703 9.06162 -7.17031 -8.23361 7.87884 9.06165 7.87888 2.59108 GPRESSAVG: 6828000 22.5792 -7.18414 9.14008 -6.82 -8.18409 8.04602 8.71959 7.38315 2.52423 TIMING: 6828000 CPU: 17904.9, 0.00259383/step Wall: 17904.9, 0.00259383/step, 2.28545 hours remaining, 208.078125 MB of memory in use. ENERGY: 6828000 636.6095 1851.7894 1826.8184 100.5683 -212615.6311 18006.3720 0.0000 0.0000 34776.6215 -155416.8521 301.0639 -190193.4736 -155315.0835 299.7761 -33.6199 2.0159 562223.2003 5.6788 5.6398 LDB: ============= START OF LOAD BALANCING ============== 17908.9 LDB: ============== END OF LOAD BALANCING =============== 17908.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17908.9 LDB: ============= START OF LOAD BALANCING ============== 17909.2 LDB: Largest compute 5786 load 0.025119 is 21.0% of average load 0.119812 LDB: Average compute 0.001359 is 1.1% of average load 0.119812 LDB: TIME 17909.2 LOAD: AVG 0.119812 MAX 0.172187 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 17909.2 LOAD: AVG 0.119812 MAX 0.172187 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: TIME 17909.2 LOAD: AVG 0.119812 MAX 0.172187 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17909.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17909.2 PRESSURE: 6829000 -134.249 234.304 114.566 234.305 147.409 -16.3127 114.566 -16.3114 103.063 GPRESSURE: 6829000 -120.211 133.857 80.424 363.243 183.979 11.2987 121.092 -77.6117 156.851 PRESSAVG: 6829000 22.6087 -12.9917 3.94902 -12.9917 -3.03502 10.4198 3.94901 10.4198 -16.6931 GPRESSAVG: 6829000 22.4601 -13.3161 4.18424 -12.9715 -3.05638 10.1658 4.04468 10.5476 -16.3933 TIMING: 6829000 CPU: 17907.5, 0.0025962/step Wall: 17907.5, 0.0025962/step, 2.28682 hours remaining, 209.363281 MB of memory in use. ENERGY: 6829000 631.8576 1881.9339 1868.1958 110.7057 -212731.8533 18221.5886 0.0000 0.0000 34365.4106 -155652.1610 297.5040 -190017.5717 -155563.4993 299.5446 38.7408 73.5396 562167.3594 0.9602 1.0035 PRESSURE: 6830000 53.0414 137.319 58.5212 137.318 95.3438 -104.308 58.5212 -104.309 224.306 GPRESSURE: 6830000 114.066 124.392 104.058 59.33 124.835 -84.5212 -42.7859 -68.1054 231.84 PRESSAVG: 6830000 5.72054 11.2964 -8.56837 11.2964 -4.30762 -26.7346 -8.56836 -26.7346 19.0633 GPRESSAVG: 6830000 5.81129 11.4423 -8.7978 10.6624 -3.95946 -26.9532 -8.8035 -26.6899 18.6778 TIMING: 6830000 CPU: 17910.1, 0.00258455/step Wall: 17910.1, 0.00258456/step, 2.27584 hours remaining, 209.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6830000 641.3054 1852.9421 1844.5629 111.8093 -212715.1588 18288.3381 0.0000 0.0000 34647.9277 -155328.2733 299.9498 -189976.2011 -155237.5207 299.2679 124.2303 156.9136 561938.8489 6.8254 6.8432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6830000 WRITING COORDINATES TO RESTART FILE AT STEP 6830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6831000 1.66532 169.477 39.9319 169.476 73.6159 -26.8801 39.9307 -26.8797 180.356 GPRESSURE: 6831000 -34.4178 174.219 88.3071 194.257 157.947 -6.68764 23.4473 -54.2557 223.557 PRESSAVG: 6831000 36.0564 10.8176 6.9914 10.8176 -34.5918 8.94184 6.99136 8.94186 8.90835 GPRESSAVG: 6831000 36.1892 10.7405 7.2073 10.6901 -34.3854 9.34883 7.02511 8.99713 8.7446 TIMING: 6831000 CPU: 17912.7, 0.00261154/step Wall: 17912.7, 0.00261154/step, 2.29888 hours remaining, 209.433594 MB of memory in use. ENERGY: 6831000 638.5002 1824.4470 1827.0752 93.3605 -212874.1974 18151.3044 0.0000 0.0000 34840.0401 -155499.4699 301.6129 -190339.5100 -155406.2372 299.6265 85.2123 115.6953 560436.2787 3.4576 3.5162 PRESSURE: 6832000 29.8297 -31.2277 -181.786 -31.2293 -200.626 53.4677 -181.786 53.4668 -89.0119 GPRESSURE: 6832000 28.4336 -59.316 -119.186 -5.63133 -109.423 -5.96476 -232.468 132.369 -77.9344 PRESSAVG: 6832000 3.35499 -16.4168 0.266133 -16.4169 3.2296 -0.195637 0.266131 -0.195706 -2.27633 GPRESSAVG: 6832000 3.26845 -15.9865 0.0662102 -16.4021 3.17718 -0.48964 0.375717 -0.108418 -1.91832 TIMING: 6832000 CPU: 17915.3, 0.00257691/step Wall: 17915.3, 0.00257691/step, 2.26768 hours remaining, 209.433594 MB of memory in use. ENERGY: 6832000 643.7428 1851.3648 1847.3828 112.7355 -212619.5525 17996.3615 0.0000 0.0000 34606.5054 -155561.4596 299.5912 -190167.9651 -155470.8360 299.8605 -86.6028 -52.9746 562584.8882 1.4361 1.5091 LDB: ============= START OF LOAD BALANCING ============== 17919.3 LDB: ============== END OF LOAD BALANCING =============== 17919.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17919.3 LDB: ============= START OF LOAD BALANCING ============== 17919.5 LDB: Largest compute 5785 load 0.024138 is 20.2% of average load 0.119786 LDB: Average compute 0.001360 is 1.1% of average load 0.119786 LDB: TIME 17919.6 LOAD: AVG 0.119786 MAX 0.170494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.902 MB LDB: TIME 17919.6 LOAD: AVG 0.119786 MAX 0.170494 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.902 MB LDB: TIME 17919.6 LOAD: AVG 0.119786 MAX 0.170494 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17919.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17919.6 PRESSURE: 6833000 -98.7447 199.574 45.6922 199.574 -229.13 -90.3587 45.6926 -90.3593 -73.1436 GPRESSURE: 6833000 -74.2129 153.068 108.863 116.284 -206.635 -22.8215 -46.8977 -177.098 -24.4275 PRESSAVG: 6833000 -32.3574 9.73166 21.0238 9.73168 -0.421938 -6.21318 21.0238 -6.21318 32.7235 GPRESSAVG: 6833000 -32.0468 9.2939 20.6431 9.80868 -0.547019 -5.61249 21.2479 -6.22901 32.4143 TIMING: 6833000 CPU: 17917.9, 0.00259702/step Wall: 17917.9, 0.00259702/step, 2.28466 hours remaining, 207.675781 MB of memory in use. ENERGY: 6833000 651.7100 1881.2653 1832.5520 98.2583 -212627.7003 17878.5515 0.0000 0.0000 34566.1534 -155719.2097 299.2418 -190285.3631 -155626.1265 299.4956 -133.6727 -101.7584 561388.3764 -0.0186 -0.0598 PRESSURE: 6834000 232.278 27.9699 -9.51452 27.9706 13.6079 -85.5694 -9.51446 -85.5698 88.6632 GPRESSURE: 6834000 228.536 37.8411 -55.7273 41.0967 33.7617 27.1848 10.0833 -145.318 175.9 PRESSAVG: 6834000 11.9043 -8.50059 -14.1792 -8.5006 -22.7451 -5.42673 -14.1792 -5.42675 -3.20342 GPRESSAVG: 6834000 11.5846 -8.52491 -13.5123 -8.45611 -22.6362 -5.53633 -14.4822 -5.59721 -2.91502 TIMING: 6834000 CPU: 17920.4, 0.00257066/step Wall: 17920.4, 0.00257066/step, 2.26075 hours remaining, 207.914062 MB of memory in use. ENERGY: 6834000 632.9351 1874.8802 1840.4450 113.5506 -213030.4775 18264.3328 0.0000 0.0000 34496.7434 -155807.5903 298.6410 -190304.3336 -155707.8799 298.3983 111.5163 146.0660 560598.6806 -4.6814 -4.6555 PRESSURE: 6835000 162.583 -118.857 -11.794 -118.858 77.7241 81.811 -11.7937 81.8119 3.86029 GPRESSURE: 6835000 155.058 -86.468 6.83398 -130.336 146.178 75.9032 28.5746 52.6571 38.5841 PRESSAVG: 6835000 -17.5721 -13.188 0.215752 -13.188 5.37683 -12.6042 0.2157 -12.6042 24.9352 GPRESSAVG: 6835000 -17.407 -13.0326 0.218416 -12.6521 5.1546 -12.7877 0.417387 -12.6858 24.7403 TIMING: 6835000 CPU: 17923, 0.00257517/step Wall: 17923, 0.00257517/step, 2.264 hours remaining, 207.914062 MB of memory in use. ENERGY: 6835000 639.9560 1836.6401 1804.5276 108.7674 -213383.9962 18427.0565 0.0000 0.0000 34698.2173 -155868.8313 300.3851 -190567.0486 -155780.2019 298.9742 81.3891 113.2733 561638.7745 4.2467 4.1626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6835000 WRITING COORDINATES TO RESTART FILE AT STEP 6835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6836000 -87.5839 -11.6862 0.22591 -11.6859 -276.051 42.4812 0.224964 42.4818 15.6938 GPRESSURE: 6836000 -43.4262 63.563 -48.2296 -33.3266 -218.61 132.742 66.3952 -23.9408 6.92548 PRESSAVG: 6836000 -52.7027 -23.8401 -0.743587 -23.8401 6.02103 14.5787 -0.74359 14.5788 39.4522 GPRESSAVG: 6836000 -52.7583 -23.4129 -0.788254 -24.4168 6.01028 14.5819 -0.897216 14.6486 39.3627 TIMING: 6836000 CPU: 17925.6, 0.00259532/step Wall: 17925.6, 0.00259532/step, 2.281 hours remaining, 207.914062 MB of memory in use. ENERGY: 6836000 662.1665 1913.0411 1808.0853 112.7490 -212755.6871 17965.0562 0.0000 0.0000 34468.4894 -155826.0997 298.3964 -190294.5891 -155734.1628 298.8844 -115.9805 -85.0369 562158.3763 -2.4098 -2.4618 LDB: ============= START OF LOAD BALANCING ============== 17929.6 LDB: ============== END OF LOAD BALANCING =============== 17929.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17929.6 LDB: ============= START OF LOAD BALANCING ============== 17929.9 LDB: Largest compute 5785 load 0.025302 is 21.1% of average load 0.119739 LDB: Average compute 0.001359 is 1.1% of average load 0.119739 LDB: TIME 17929.9 LOAD: AVG 0.119739 MAX 0.169961 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.676 MB LDB: TIME 17929.9 LOAD: AVG 0.119739 MAX 0.169961 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.879 MB LDB: TIME 17929.9 LOAD: AVG 0.119739 MAX 0.169961 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.879 MB LDB: ============== END OF LOAD BALANCING =============== 17929.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17929.9 PRESSURE: 6837000 -70.3489 -63.7148 166.292 -63.7147 94.2662 -42.3398 166.292 -42.3392 -58.3957 GPRESSURE: 6837000 3.64115 -94.9505 140.254 -91.0294 117.269 -70.5616 162.825 -79.3924 -59.7861 PRESSAVG: 6837000 -3.03943 -3.85305 -9.06703 -3.85305 -20.1195 12.3089 -9.06703 12.3089 17.899 GPRESSAVG: 6837000 -3.15612 -4.04144 -9.23937 -3.71801 -20.2016 12.4087 -8.6679 12.1177 17.9319 TIMING: 6837000 CPU: 17928.2, 0.00258718/step Wall: 17928.2, 0.00258718/step, 2.27313 hours remaining, 208.593750 MB of memory in use. ENERGY: 6837000 629.0063 1867.9891 1831.9198 98.0770 -213133.2170 18249.5666 0.0000 0.0000 34703.3661 -155753.2921 300.4297 -190456.6582 -155655.7407 299.3446 -11.4928 20.3748 563453.6742 -1.7533 -1.8086 PRESSURE: 6838000 -155.166 -10.1086 -110.266 -10.107 -125.763 -24.3203 -110.266 -24.3191 -180.733 GPRESSURE: 6838000 -99.8199 -48.1513 -223.94 -37.6331 -137.917 -27.4976 -4.80434 -95.3286 -126.953 PRESSAVG: 6838000 5.09897 13.3687 4.28194 13.3687 -16.711 10.3458 4.28197 10.3457 13.1968 GPRESSAVG: 6838000 5.27792 13.1131 4.24006 13.0727 -16.7705 10.8146 4.03353 10.487 13.1796 TIMING: 6838000 CPU: 17930.8, 0.00258123/step Wall: 17930.8, 0.00258123/step, 2.26718 hours remaining, 208.593750 MB of memory in use. ENERGY: 6838000 669.1045 1897.5576 1835.0676 98.0844 -212829.1382 17901.0282 0.0000 0.0000 34680.1193 -155748.1767 300.2285 -190428.2959 -155643.0967 298.9337 -153.8874 -121.5635 561951.0485 0.5282 0.5624 PRESSURE: 6839000 -155.777 1.25263 130.42 1.25208 132.573 135.626 130.42 135.625 13.599 GPRESSURE: 6839000 -122.729 -80.4143 170.143 101.74 93.2023 67.2183 203.535 146.774 119.715 PRESSAVG: 6839000 7.33419 45.0865 15.0362 45.0865 -41.5339 22.4201 15.0362 22.4201 38.8722 GPRESSAVG: 6839000 7.08977 45.1618 15.1475 45.4818 -41.5861 22.345 14.9138 22.4063 39.2099 TIMING: 6839000 CPU: 17933.3, 0.00258106/step Wall: 17933.3, 0.00258106/step, 2.26632 hours remaining, 208.593750 MB of memory in use. ENERGY: 6839000 601.4004 1930.8142 1836.5186 96.8970 -213017.7652 18215.3559 0.0000 0.0000 34591.2573 -155745.5218 299.4592 -190336.7792 -155655.5080 299.0617 -3.2014 30.0631 561219.3726 1.5575 1.5712 PRESSURE: 6840000 129.481 -61.8201 82.7002 -61.8194 -225.41 169.726 82.6993 169.725 92.4143 GPRESSURE: 6840000 159.817 -134.919 49.3934 52.9099 -170.982 127.205 111.64 196.546 108.194 PRESSAVG: 6840000 48.8757 -11.1701 -2.54927 -11.1701 -16.6555 -9.51923 -2.54928 -9.51923 -22.1942 GPRESSAVG: 6840000 48.4011 -11.0994 -3.00242 -11.1111 -16.3745 -9.76752 -2.2843 -8.84774 -22.3277 TIMING: 6840000 CPU: 17935.9, 0.00258458/step Wall: 17935.9, 0.00258458/step, 2.26869 hours remaining, 208.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6840000 662.2820 1854.9146 1849.5478 105.5220 -212445.5522 18009.3543 0.0000 0.0000 34702.6326 -155261.2989 300.4234 -189963.9315 -155171.5321 299.8334 -1.1717 32.3432 562762.9632 3.3420 3.2330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6840000 WRITING COORDINATES TO RESTART FILE AT STEP 6840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17940.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17940.1 LDB: =============== DONE WITH MIGRATION ================ 17940.1 LDB: ============= START OF LOAD BALANCING ============== 17940.3 LDB: Largest compute 5785 load 0.026634 is 22.2% of average load 0.119801 LDB: Average compute 0.001355 is 1.1% of average load 0.119801 LDB: TIME 17940.3 LOAD: AVG 0.119801 MAX 0.169953 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 17940.3 LOAD: AVG 0.119801 MAX 0.169953 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 17940.3 LOAD: AVG 0.119801 MAX 0.169953 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: ============== END OF LOAD BALANCING =============== 17940.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17940.3 PRESSURE: 6841000 57.8204 -33.0619 -27.82 -33.0629 -91.3839 30.1212 -27.8207 30.1198 183.757 GPRESSURE: 6841000 103.776 -22.773 -8.11471 -19.2363 -99.6687 82.3777 14.5895 76.578 243.731 PRESSAVG: 6841000 22.7532 3.36333 27.5238 3.36333 -44.8133 -13.4054 27.5238 -13.4054 13.3391 GPRESSAVG: 6841000 22.9081 3.68509 28.0422 3.0011 -45.0684 -13.2845 27.2726 -13.5019 13.1767 TIMING: 6841000 CPU: 17938.6, 0.00270585/step Wall: 17938.6, 0.00270585/step, 2.37438 hours remaining, 209.105469 MB of memory in use. ENERGY: 6841000 631.2531 1845.2782 1839.9900 102.8353 -212484.0607 18238.8786 0.0000 0.0000 34868.9396 -154956.8859 301.8631 -189825.8255 -154852.1827 300.5575 50.0644 82.6129 562836.1841 -2.9070 -2.9946 PRESSURE: 6842000 -111.854 123.747 -84.4378 123.747 -80.4538 -49.1431 -84.4385 -49.1423 27.0078 GPRESSURE: 6842000 -100.728 101.02 -150.482 203.411 -72.4529 -86.7724 -92.6687 -72.4565 95.8342 PRESSAVG: 6842000 18.6021 -30.655 9.28059 -30.655 -7.63808 6.63349 9.28057 6.63348 15.358 GPRESSAVG: 6842000 18.5567 -30.8127 9.30643 -30.1756 -7.58139 6.67314 9.43962 6.53585 15.3454 TIMING: 6842000 CPU: 17941.2, 0.00258258/step Wall: 17941.2, 0.00258258/step, 2.26549 hours remaining, 209.308594 MB of memory in use. ENERGY: 6842000 703.2727 1872.5058 1832.4780 111.9318 -212109.1904 17975.1521 0.0000 0.0000 34671.0767 -154942.7732 300.1502 -189613.8499 -154843.3965 301.2640 -55.1001 -25.7821 562455.3539 8.7740 8.7736 PRESSURE: 6843000 -92.3175 15.0472 13.7345 15.0479 12.1922 -41.4244 13.7342 -41.424 -2.97152 GPRESSURE: 6843000 -46.8696 94.1291 2.68837 -3.11039 61.8126 24.8321 129.626 -67.2053 2.44443 PRESSAVG: 6843000 24.7728 26.6135 6.81733 26.6135 -45.6723 4.05918 6.81732 4.0592 18.4927 GPRESSAVG: 6843000 24.9853 26.7343 6.05797 26.4163 -45.7002 3.74437 6.92275 4.23137 18.2942 TIMING: 6843000 CPU: 17943.8, 0.00258268/step Wall: 17943.8, 0.00258268/step, 2.26487 hours remaining, 209.308594 MB of memory in use. ENERGY: 6843000 646.8510 1831.7530 1866.6786 114.0311 -212429.1659 17918.2768 0.0000 0.0000 34638.1596 -155413.4158 299.8652 -190051.5755 -155318.4497 300.3415 -27.6989 5.7958 561896.8077 -0.8023 -0.8069 PRESSURE: 6844000 227.427 -131.083 61.9758 -131.082 344.523 98.935 61.9766 98.9345 48.1085 GPRESSURE: 6844000 298.708 -33.1847 89.2207 -75.888 327.513 97.8272 139.257 93.098 100.135 PRESSAVG: 6844000 -18.7402 -1.65301 10.1661 -1.65296 13.6251 11.4623 10.1661 11.4622 -19.983 GPRESSAVG: 6844000 -18.6272 -2.27291 10.8806 -1.01464 13.4796 11.6797 9.96024 11.1361 -19.8628 TIMING: 6844000 CPU: 17946.4, 0.00258254/step Wall: 17946.4, 0.00258254/step, 2.26402 hours remaining, 209.308594 MB of memory in use. ENERGY: 6844000 610.4491 1829.5064 1822.7011 106.5362 -212691.2276 18315.5149 0.0000 0.0000 34702.0680 -155304.4518 300.4185 -190006.5198 -155209.8858 300.3203 206.6860 242.1188 561459.4866 -8.3660 -8.3368 LDB: ============= START OF LOAD BALANCING ============== 17950.4 LDB: ============== END OF LOAD BALANCING =============== 17950.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17950.4 LDB: ============= START OF LOAD BALANCING ============== 17950.7 LDB: Largest compute 5785 load 0.026628 is 22.2% of average load 0.119767 LDB: Average compute 0.001354 is 1.1% of average load 0.119767 LDB: TIME 17950.7 LOAD: AVG 0.119767 MAX 0.172636 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.105 MB LDB: TIME 17950.7 LOAD: AVG 0.119767 MAX 0.172636 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 17950.7 LOAD: AVG 0.119767 MAX 0.172636 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: ============== END OF LOAD BALANCING =============== 17950.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17950.7 PRESSURE: 6845000 141.674 49.1125 -282.11 49.1121 169.988 141.301 -282.109 141.3 -55.5964 GPRESSURE: 6845000 166.614 -23.7409 -237.128 69.3686 221.257 107.059 -365.733 195.974 -27.0787 PRESSAVG: 6845000 19.8417 -17.6352 -10.4949 -17.6352 -8.70118 25.3637 -10.4948 25.3637 3.19172 GPRESSAVG: 6845000 19.9025 -16.8331 -10.455 -18.4787 -8.77489 25.0606 -10.6385 25.8638 3.06889 TIMING: 6845000 CPU: 17949, 0.00260688/step Wall: 17949, 0.00260688/step, 2.28464 hours remaining, 210.281250 MB of memory in use. ENERGY: 6845000 645.8490 1887.1449 1831.6271 110.6478 -213124.5653 18451.2410 0.0000 0.0000 34396.1432 -155801.9123 297.7701 -190198.0554 -155713.9994 299.8465 85.3551 120.2641 563863.9481 4.7774 4.7322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6845000 WRITING COORDINATES TO RESTART FILE AT STEP 6845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6846000 -78.9712 -26.0149 -125.621 -26.0162 154.09 -90.6026 -125.621 -90.603 -8.66816 GPRESSURE: 6846000 3.51021 -10.1944 -150.522 -1.3716 191.034 -192.968 -59.5197 19.6716 -26.3987 PRESSAVG: 6846000 33.4435 29.3825 -25.9458 29.3824 -45.6472 8.4431 -25.9458 8.44301 10.2627 GPRESSAVG: 6846000 33.6322 29.1107 -25.8507 30.0272 -45.7525 8.58775 -26.1226 8.22977 10.2829 TIMING: 6846000 CPU: 17951.6, 0.00261973/step Wall: 17951.6, 0.00261973/step, 2.29518 hours remaining, 210.484375 MB of memory in use. ENERGY: 6846000 657.9307 1885.8749 1842.4352 105.0207 -212697.8559 18118.0307 0.0000 0.0000 34471.8962 -155616.6674 298.4259 -190088.5636 -155514.6033 299.3853 22.1501 56.0485 560476.5870 -0.6470 -0.6125 PRESSURE: 6847000 103.472 70.8958 16.3321 70.8945 -224.521 -68.1803 16.3314 -68.1816 173.349 GPRESSURE: 6847000 117.971 65.9483 -43.0862 143.4 -195.754 -70.2793 64.8551 -15.8226 225.336 PRESSAVG: 6847000 21.621 10.7969 -12.4326 10.7969 17.594 19.0182 -12.4326 19.0182 -26.2189 GPRESSAVG: 6847000 21.1269 11.005 -12.6184 10.7362 17.4979 19.0596 -12.5136 18.7558 -25.8593 TIMING: 6847000 CPU: 17954.2, 0.00259199/step Wall: 17954.2, 0.00259199/step, 2.27015 hours remaining, 210.484375 MB of memory in use. ENERGY: 6847000 628.7122 1919.9147 1824.0346 114.0277 -212785.2514 18107.8287 0.0000 0.0000 34601.7896 -155588.9438 299.5504 -190190.7333 -155492.1951 299.7782 17.4335 49.1843 562624.0616 4.3320 4.2551 PRESSURE: 6848000 -231.542 -152.66 132.325 -152.66 -475.953 -84.0348 132.325 -84.0358 -57.1959 GPRESSURE: 6848000 -227.337 -181.281 102.611 -82.8382 -423.144 -17.9368 144.069 -113.316 -20.0208 PRESSAVG: 6848000 13.668 -3.59604 3.86312 -3.59606 -28.4278 -14.2452 3.86313 -14.2452 15.1682 GPRESSAVG: 6848000 13.9017 -3.64763 3.6239 -3.62531 -28.5727 -13.9517 4.24061 -13.8685 15.1037 TIMING: 6848000 CPU: 17956.8, 0.00259712/step Wall: 17956.8, 0.00259712/step, 2.27392 hours remaining, 210.484375 MB of memory in use. ENERGY: 6848000 621.9134 1840.0777 1847.4223 115.9553 -212749.0201 17868.8434 0.0000 0.0000 34755.7668 -155699.0412 300.8833 -190454.8080 -155602.3325 299.2290 -254.8972 -223.5006 564360.1134 0.1361 0.1443 LDB: ============= START OF LOAD BALANCING ============== 17960.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17960.8 LDB: =============== DONE WITH MIGRATION ================ 17960.8 LDB: ============= START OF LOAD BALANCING ============== 17961.1 LDB: Largest compute 5785 load 0.027134 is 22.7% of average load 0.119781 LDB: Average compute 0.001355 is 1.1% of average load 0.119781 LDB: TIME 17961.1 LOAD: AVG 0.119781 MAX 0.174157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.488 MB LDB: TIME 17961.1 LOAD: AVG 0.119781 MAX 0.174158 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.488 MB LDB: TIME 17961.1 LOAD: AVG 0.119781 MAX 0.174158 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17961.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17961.1 PRESSURE: 6849000 -98.1046 -74.8118 115.252 -74.8119 -176.542 -128.637 115.252 -128.636 -186.082 GPRESSURE: 6849000 -60.9482 -60.6415 147.092 -10.3291 -169.32 -77.7992 125.669 -96.2643 -142.664 PRESSAVG: 6849000 1.43931 -36.2488 -14.7568 -36.2487 -9.15681 -16.9569 -14.7568 -16.9569 22.9621 GPRESSAVG: 6849000 1.62398 -36.3237 -14.5918 -36.235 -8.94823 -16.8835 -14.8855 -17.4808 23.129 TIMING: 6849000 CPU: 17959.4, 0.0026063/step Wall: 17959.4, 0.0026063/step, 2.28124 hours remaining, 211.015625 MB of memory in use. ENERGY: 6849000 652.0979 1883.4258 1834.8583 107.1459 -212906.1389 17936.6869 0.0000 0.0000 34651.4906 -155840.4335 299.9806 -190491.9241 -155744.8538 299.4716 -153.5762 -124.3107 562396.7072 5.0815 5.2683 PRESSURE: 6850000 -218.665 202.696 40.3902 202.696 -274.572 -22.6143 40.3899 -22.6146 -232.304 GPRESSURE: 6850000 -216.445 142.563 -9.73218 196.009 -242.054 -79.2781 142.643 -40.5261 -159.631 PRESSAVG: 6850000 -11.142 7.79831 -38.1813 7.79829 -17.8743 -32.7919 -38.1813 -32.7919 28.4605 GPRESSAVG: 6850000 -11.403 7.39441 -38.0889 8.1895 -17.6669 -33.0971 -38.2213 -32.4754 28.7225 TIMING: 6850000 CPU: 17962, 0.00258471/step Wall: 17962, 0.00258471/step, 2.26162 hours remaining, 211.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6850000 669.3866 1870.6989 1883.3647 99.8653 -212831.2840 17871.6085 0.0000 0.0000 34676.4986 -155759.8614 300.1971 -190436.3600 -155666.0151 299.8207 -241.8469 -206.0433 562465.7241 -0.1853 -0.1158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6850000 WRITING COORDINATES TO RESTART FILE AT STEP 6850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6851000 52.2341 -109.999 180.414 -109.999 281.276 -72.9372 180.415 -72.9381 74.4327 GPRESSURE: 6851000 74.4551 -155.827 221.612 -81.8814 324.35 -90.5726 151.358 -74.1151 101.363 PRESSAVG: 6851000 21.0211 -12.3048 -13.2706 -12.3049 -28.8732 -7.68233 -13.2707 -7.68233 5.52027 GPRESSAVG: 6851000 21.4493 -12.1372 -13.2101 -12.5292 -28.7964 -7.85654 -13.4655 -7.36099 5.16726 TIMING: 6851000 CPU: 17964.6, 0.00260188/step Wall: 17964.6, 0.00260188/step, 2.27593 hours remaining, 211.343750 MB of memory in use. ENERGY: 6851000 631.3612 1913.8431 1821.2336 107.3152 -213222.8434 18254.4788 0.0000 0.0000 34645.2461 -155849.3655 299.9266 -190494.6116 -155755.6247 298.6629 135.9809 166.7227 560867.3050 -0.7773 -0.7266 PRESSURE: 6852000 -352.227 -40.9104 42.4447 -40.9103 -98.1575 73.7648 42.4446 73.7634 -150.397 GPRESSURE: 6852000 -336.026 -20.7702 14.6477 50.979 -85.48 99.6603 119.598 51.754 -89.7987 PRESSAVG: 6852000 44.4984 12.4779 27.3962 12.4779 -5.76885 8.45059 27.3962 8.45055 -34.7511 GPRESSAVG: 6852000 44.2623 12.2469 27.2763 11.9599 -5.75086 8.45841 27.4852 8.18075 -34.2984 TIMING: 6852000 CPU: 17967.2, 0.00258475/step Wall: 17967.2, 0.00258475/step, 2.26022 hours remaining, 211.343750 MB of memory in use. ENERGY: 6852000 644.4325 1846.1069 1830.6965 102.9628 -212630.4715 17958.1807 0.0000 0.0000 34545.4103 -155702.6818 299.0623 -190248.0921 -155611.2031 299.1242 -200.2606 -170.4349 564205.2386 1.3262 1.4043 LDB: ============= START OF LOAD BALANCING ============== 17971.2 LDB: ============== END OF LOAD BALANCING =============== 17971.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17971.2 LDB: ============= START OF LOAD BALANCING ============== 17971.5 LDB: Largest compute 5785 load 0.028038 is 23.4% of average load 0.119818 LDB: Average compute 0.001353 is 1.1% of average load 0.119818 LDB: TIME 17971.5 LOAD: AVG 0.119818 MAX 0.174651 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.105 MB LDB: TIME 17971.5 LOAD: AVG 0.119818 MAX 0.174651 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 17971.5 LOAD: AVG 0.119818 MAX 0.174651 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17971.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17971.5 PRESSURE: 6853000 83.28 -27.0002 -89.325 -27.0007 -140.508 -31.4461 -89.3263 -31.4459 49.3921 GPRESSURE: 6853000 125.865 -7.76293 -105.58 -7.31824 -82.0836 -44.6454 -63.0276 -13.3407 52.275 PRESSAVG: 6853000 -10.102 -2.63305 -5.92712 -2.63307 -16.7668 8.35233 -5.92715 8.3523 10.6113 GPRESSAVG: 6853000 -9.97559 -2.82478 -6.1129 -1.6326 -16.6562 8.50245 -5.9812 8.40724 10.4758 TIMING: 6853000 CPU: 17969.8, 0.00260627/step Wall: 17969.8, 0.00260627/step, 2.27831 hours remaining, 210.386719 MB of memory in use. ENERGY: 6853000 637.7931 1871.9353 1823.5854 104.2584 -213310.0657 18461.2128 0.0000 0.0000 34679.4908 -155731.7899 300.2230 -190411.2807 -155631.1242 298.7230 -2.6119 32.0187 563715.1777 -5.4191 -5.3853 PRESSURE: 6854000 26.5188 -76.1288 -125.197 -76.1296 226.482 -81.4687 -125.198 -81.4704 -185.263 GPRESSURE: 6854000 -5.64728 -98.7681 -122.558 -99.5111 297.882 -49.8205 -112.344 -114.488 -108.398 PRESSAVG: 6854000 28.9836 -23.197 -10.3766 -23.1969 -0.148743 -3.21124 -10.3767 -3.21119 -22.4733 GPRESSAVG: 6854000 28.9335 -22.7403 -10.4319 -23.9899 -0.409231 -3.13737 -9.89786 -3.55169 -22.0699 TIMING: 6854000 CPU: 17972.4, 0.00257806/step Wall: 17972.4, 0.00257806/step, 2.25294 hours remaining, 210.386719 MB of memory in use. ENERGY: 6854000 612.7352 1874.5921 1836.1854 112.0287 -212635.6219 18226.6197 0.0000 0.0000 34446.6361 -155526.8247 298.2072 -189973.4608 -155435.5171 298.8342 22.5793 61.2788 563842.7251 2.1205 2.1514 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6855000 WRITING COORDINATES TO RESTART FILE AT STEP 6855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6855000 -124.996 -18.5836 29.7781 -18.5826 -165.77 -106.819 29.7778 -106.819 63.5884 GPRESSURE: 6855000 -53.5184 33.0868 56.3725 -88.6864 -161.1 -124.035 48.1192 -137.612 82.511 PRESSAVG: 6855000 4.4757 -20.2963 -13.3997 -20.2963 -31.023 6.14776 -13.3996 6.14777 8.14565 GPRESSAVG: 6855000 4.62073 -20.5736 -13.3531 -20.1024 -30.9155 6.23473 -13.8217 6.15071 8.21334 TIMING: 6855000 CPU: 17975, 0.00265883/step Wall: 17975, 0.00265882/step, 2.32278 hours remaining, 210.644531 MB of memory in use. ENERGY: 6855000 668.2917 1886.0580 1842.9374 90.4642 -212564.1291 18202.4348 0.0000 0.0000 34675.7604 -155198.1825 300.1907 -189873.9429 -155106.5904 300.1462 -75.7256 -44.0358 564546.5691 -6.1339 -6.0271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6855000 WRITING VELOCITIES TO RESTART FILE AT STEP 6855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6856000 -111.271 9.15101 -72.0881 9.15117 -171.298 52.945 -72.0873 52.9467 12.7146 GPRESSURE: 6856000 -59.1404 -38.9486 -40.2284 24.1747 -169.043 -40.7572 -100.798 35.8514 50.0277 PRESSAVG: 6856000 -19.0945 19.3069 16.9005 19.3069 8.50263 -4.30823 16.9005 -4.30821 16.9335 GPRESSAVG: 6856000 -19.1534 19.0356 17.0266 19.5806 8.47151 -4.79576 17.1579 -4.38949 16.9742 TIMING: 6856000 CPU: 17977.6, 0.00258723/step Wall: 17977.6, 0.00258723/step, 2.25951 hours remaining, 210.644531 MB of memory in use. ENERGY: 6856000 659.5515 1935.3752 1826.1126 104.7304 -213010.7427 18321.2641 0.0000 0.0000 34590.0993 -155573.6096 299.4491 -190163.7089 -155479.9338 300.1239 -89.9515 -59.3853 563883.5367 2.1139 2.0974 LDB: ============= START OF LOAD BALANCING ============== 17981.6 LDB: ============== END OF LOAD BALANCING =============== 17981.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17981.6 LDB: ============= START OF LOAD BALANCING ============== 17981.9 LDB: Largest compute 5785 load 0.025670 is 21.4% of average load 0.119795 LDB: Average compute 0.001356 is 1.1% of average load 0.119795 LDB: TIME 17981.9 LOAD: AVG 0.119795 MAX 0.169025 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 17981.9 LOAD: AVG 0.119795 MAX 0.169025 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: TIME 17981.9 LOAD: AVG 0.119795 MAX 0.169025 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: ============== END OF LOAD BALANCING =============== 17981.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17981.9 PRESSURE: 6857000 -42.0898 -127.172 -25.2719 -127.173 17.2188 28.9329 -25.2712 28.9326 -117.729 GPRESSURE: 6857000 -43.2769 -203.051 64.0804 -44.9932 85.3689 75.8368 27.2013 -35.9322 -80.6823 PRESSAVG: 6857000 -9.36749 -11.0779 -17.6648 -11.0779 -2.1519 -10.1718 -17.6648 -10.1718 -7.16478 GPRESSAVG: 6857000 -9.7444 -10.7231 -17.9955 -11.468 -1.98135 -10.0782 -17.4658 -10.2465 -7.0576 TIMING: 6857000 CPU: 17980.2, 0.00258591/step Wall: 17980.2, 0.00258591/step, 2.25764 hours remaining, 209.398438 MB of memory in use. ENERGY: 6857000 634.7973 1844.4458 1827.5620 98.7551 -212849.1116 17952.8774 0.0000 0.0000 34522.4425 -155968.2316 298.8634 -190490.6741 -155868.6417 299.0949 -47.5334 -12.8634 561047.8707 -6.2281 -6.2611 PRESSURE: 6858000 -57.0502 -130.182 -60.9228 -130.181 -289.041 -29.339 -60.9226 -29.3391 -74.7134 GPRESSURE: 6858000 -68.1418 -146.557 -35.2423 -146.363 -169.381 -10.6073 -31.0816 33.6545 -74.9171 PRESSAVG: 6858000 27.1902 2.75786 -20.3275 2.75788 6.64282 -13.4339 -20.3275 -13.4339 -23.4685 GPRESSAVG: 6858000 27.509 2.92252 -20.1438 2.7393 6.41535 -13.3892 -20.0581 -13.4103 -23.8506 TIMING: 6858000 CPU: 17982.8, 0.00256747/step Wall: 17982.8, 0.00256747/step, 2.24083 hours remaining, 209.398438 MB of memory in use. ENERGY: 6858000 666.1834 1915.6589 1806.5116 115.1780 -212681.0418 17917.9906 0.0000 0.0000 34305.0998 -155954.4194 296.9819 -190259.5192 -155856.7870 297.8162 -140.2682 -104.1467 561238.0646 3.4548 3.3579 PRESSURE: 6859000 -126.056 -136.825 129.365 -136.825 -168.335 -35.1633 129.366 -35.1629 -238.708 GPRESSURE: 6859000 -100.074 -157.365 101.881 -73.1826 -91.3584 -30.6987 79.5772 -49.7184 -225.828 PRESSAVG: 6859000 15.5913 12.5251 57.2115 12.5251 -2.9816 14.3249 57.2115 14.325 -6.96027 GPRESSAVG: 6859000 15.5613 12.2147 57.1167 12.5372 -2.87032 14.5417 57.0851 14.5401 -6.94561 TIMING: 6859000 CPU: 17985.3, 0.00257512/step Wall: 17985.3, 0.00257512/step, 2.24679 hours remaining, 209.398438 MB of memory in use. ENERGY: 6859000 606.5048 1930.3024 1797.8963 92.5932 -213356.4117 18065.1632 0.0000 0.0000 34631.6367 -156232.3151 299.8087 -190863.9518 -156141.4648 298.4492 -177.6997 -139.0868 561539.8257 1.8832 1.9151 WRITING VELOCITIES TO RESTART FILE AT STEP 6860000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6860000 WRITING COORDINATES TO RESTART FILE AT STEP 6860000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6860000 -45.4907 61.1038 128.164 61.1043 37.3145 -2.47736 128.165 -2.47758 176.45 GPRESSURE: 6860000 16.2379 8.12133 85.3141 53.7227 8.6715 -107.615 163.285 82.5745 225.012 PRESSAVG: 6860000 -0.477735 -20.4228 -15.4472 -20.4229 -6.88303 -10.8221 -15.4472 -10.8221 2.92194 GPRESSAVG: 6860000 -0.59658 -20.0146 -15.7445 -20.543 -6.92476 -10.8068 -15.5687 -11.3812 3.01143 TIMING: 6860000 CPU: 17988, 0.00264241/step Wall: 17988, 0.00264241/step, 2.30477 hours remaining, 209.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6860000 606.7240 1876.6940 1820.5534 104.8718 -213508.4197 18442.4860 0.0000 0.0000 34409.6165 -156247.4740 297.8867 -190657.0906 -156144.3282 297.3952 56.0914 83.3071 561897.3092 -1.4796 -1.5033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6860000 LDB: ============= START OF LOAD BALANCING ============== 17992 LDB: ============== END OF LOAD BALANCING =============== 17992 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17992 LDB: ============= START OF LOAD BALANCING ============== 17992.3 LDB: Largest compute 5785 load 0.026496 is 22.1% of average load 0.119840 LDB: Average compute 0.001362 is 1.1% of average load 0.119840 LDB: TIME 17992.3 LOAD: AVG 0.11984 MAX 0.173202 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.848 MB LDB: TIME 17992.3 LOAD: AVG 0.11984 MAX 0.173202 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: TIME 17992.3 LOAD: AVG 0.11984 MAX 0.173202 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: ============== END OF LOAD BALANCING =============== 17992.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17992.3 PRESSURE: 6861000 285.175 17.4577 99.4519 17.4573 -41.9402 88.3177 99.4523 88.3181 28.2162 GPRESSURE: 6861000 292.863 -57.7092 98.0015 23.0994 25.318 107.076 109.054 136.23 30.4939 PRESSAVG: 6861000 7.03481 -4.27173 25.2221 -4.27175 3.21346 10.5703 25.2221 10.5704 1.50671 GPRESSAVG: 6861000 6.78918 -4.47387 25.2464 -3.90903 3.64397 10.3834 25.0337 10.9124 1.72551 TIMING: 6861000 CPU: 17990.6, 0.00258989/step Wall: 17990.6, 0.00258989/step, 2.25824 hours remaining, 208.652344 MB of memory in use. ENERGY: 6861000 598.8641 1866.4222 1836.0373 97.0048 -213454.4785 18421.1456 0.0000 0.0000 34492.9662 -156142.0383 298.6083 -190635.0045 -156054.6701 297.8891 90.4837 116.2249 562572.5728 3.9183 4.0529 PRESSURE: 6862000 -113.686 128.479 -16.0832 128.477 -142.787 -2.58122 -16.0831 -2.58125 -35.8283 GPRESSURE: 6862000 -120.772 26.5266 -19.5929 252.23 -90.3936 2.37321 5.90305 40.892 28.9104 PRESSAVG: 6862000 1.49402 3.07231 2.11714 3.07234 -37.7568 8.0916 2.11716 8.09162 18.7908 GPRESSAVG: 6862000 1.67757 2.72427 2.37112 3.24717 -38.12 8.19139 2.19973 8.5229 19.034 TIMING: 6862000 CPU: 17993.1, 0.00257521/step Wall: 17993.1, 0.00257521/step, 2.24473 hours remaining, 208.652344 MB of memory in use. ENERGY: 6862000 673.6731 1863.6397 1846.0653 93.7919 -212839.0599 18222.2413 0.0000 0.0000 34451.5063 -155688.1423 298.2493 -190139.6486 -155600.5755 298.5520 -97.4337 -60.7517 563130.9328 -5.8240 -5.8028 PRESSURE: 6863000 -98.8039 -46.3472 4.55691 -46.3474 274.359 4.68917 4.55626 4.69097 -229.76 GPRESSURE: 6863000 -22.2228 -66.5335 -31.8577 31.166 278.267 31.1653 7.54135 -40.8075 -201.962 PRESSAVG: 6863000 51.538 -26.0932 4.87167 -26.0931 -11.3622 22.2366 4.87169 22.2366 -28.7758 GPRESSAVG: 6863000 51.5801 -25.932 4.9375 -25.974 -11.3929 21.9844 4.74258 21.9745 -28.981 TIMING: 6863000 CPU: 17995.7, 0.00257812/step Wall: 17995.7, 0.00257812/step, 2.24655 hours remaining, 208.652344 MB of memory in use. ENERGY: 6863000 654.0210 1888.1776 1831.4421 98.8608 -212813.6161 18075.3314 0.0000 0.0000 34694.8281 -155570.9551 300.3558 -190265.7832 -155479.2110 299.2296 -18.0682 18.0275 561035.4894 3.8000 3.7354 PRESSURE: 6864000 -161.356 34.7135 -28.3965 34.7132 -50.4164 50.044 -28.3972 50.0424 -9.69637 GPRESSURE: 6864000 -148.153 11.2659 23.5987 11.5221 -17.7322 105.643 -59.5176 18.1667 45.2246 PRESSAVG: 6864000 -3.72203 4.90117 31.6524 4.90116 -12.3033 37.8389 31.6524 37.8389 16.6494 GPRESSAVG: 6864000 -3.40581 5.23138 32.0115 4.0159 -11.8815 38.2436 31.0942 38.0161 16.298 TIMING: 6864000 CPU: 17998.3, 0.0025795/step Wall: 17998.3, 0.0025795/step, 2.24703 hours remaining, 208.652344 MB of memory in use. ENERGY: 6864000 637.8423 1893.8687 1825.4745 102.6594 -212819.9564 18187.8479 0.0000 0.0000 34559.5106 -155612.7529 299.1843 -190172.2635 -155521.5455 299.9313 -73.8228 -40.2202 562664.0786 0.2080 0.3369 LDB: ============= START OF LOAD BALANCING ============== 18002.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18002.3 LDB: =============== DONE WITH MIGRATION ================ 18002.3 LDB: ============= START OF LOAD BALANCING ============== 18002.6 LDB: Largest compute 5785 load 0.025101 is 21.0% of average load 0.119733 LDB: Average compute 0.001358 is 1.1% of average load 0.119733 LDB: TIME 18002.6 LOAD: AVG 0.119733 MAX 0.165661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.594 MB LDB: TIME 18002.6 LOAD: AVG 0.119733 MAX 0.165661 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.797 MB LDB: TIME 18002.6 LOAD: AVG 0.119733 MAX 0.165661 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18002.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18002.6 PRESSURE: 6865000 -10.6604 258.439 75.306 258.438 6.94384 195.653 75.3065 195.654 51.137 GPRESSURE: 6865000 -8.44983 189.582 65.8978 292.862 41.8137 168.04 47.876 230.475 114.816 PRESSAVG: 6865000 -13.0479 5.14405 27.4093 5.14405 -11.3409 21.8873 27.4093 21.8873 32.7063 GPRESSAVG: 6865000 -13.3556 5.02818 27.2307 5.55851 -11.5286 21.4129 27.8818 22.0089 33.2755 TIMING: 6865000 CPU: 18000.9, 0.0025919/step Wall: 18000.9, 0.0025919/step, 2.25712 hours remaining, 209.617188 MB of memory in use. ENERGY: 6865000 611.6762 1844.5003 1839.5626 95.2236 -212572.1129 18225.2619 0.0000 0.0000 34469.3655 -155486.5228 298.4039 -189955.8883 -155398.1675 299.2806 15.8068 49.3932 563637.5203 2.7725 2.7971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6865000 WRITING COORDINATES TO RESTART FILE AT STEP 6865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6866000 -6.67666 -103.933 3.59591 -103.932 -107.814 -118.551 3.59474 -118.552 110.102 GPRESSURE: 6866000 29.7393 -138.828 78.119 -87.8658 -35.7168 -95.1318 -30.8824 -33.2286 118.22 PRESSAVG: 6866000 16.0017 2.99357 12.7897 2.99356 -20.3103 -15.0598 12.7898 -15.0598 -4.97945 GPRESSAVG: 6866000 16.2076 2.77925 13.0033 3.24409 -20.5743 -14.4491 12.5526 -15.6015 -5.08191 TIMING: 6866000 CPU: 18004.9, 0.00400111/step Wall: 18004.9, 0.00400111/step, 3.48319 hours remaining, 209.820312 MB of memory in use. ENERGY: 6866000 591.2372 1890.0568 1811.5884 96.5882 -212647.9495 18161.0502 0.0000 0.0000 34781.4899 -155315.9389 301.1060 -190097.4288 -155226.0581 300.5324 -1.4627 37.4140 564333.9833 -3.0960 -3.1495 PRESSURE: 6867000 -506.701 -37.7978 50.8118 -37.7979 145.218 -52.2964 50.8116 -52.2963 -17.3279 GPRESSURE: 6867000 -454.053 14.3248 7.09984 -133.123 148.328 -18.8351 65.5255 -74.8638 14.9031 PRESSAVG: 6867000 -38.9798 -11.173 14.1337 -11.1731 14.0054 -19.1444 14.1337 -19.1444 12.2105 GPRESSAVG: 6867000 -39.1026 -11.4524 14.2266 -11.2659 14.1664 -19.0971 14.0624 -19.2697 12.2121 TIMING: 6867000 CPU: 18007.5, 0.00257316/step Wall: 18007.5, 0.00257316/step, 2.23936 hours remaining, 209.820312 MB of memory in use. ENERGY: 6867000 642.2789 1852.2764 1815.4869 105.7498 -212812.5123 18161.4750 0.0000 0.0000 34559.8181 -155675.4273 299.1870 -190235.2453 -155582.0253 299.6708 -126.2705 -96.9408 563483.9490 -4.2546 -4.2414 PRESSURE: 6868000 -4.87702 -107.728 10.2337 -107.728 140.993 173.228 10.2335 173.228 -225.817 GPRESSURE: 6868000 8.22031 -107.637 -12.5045 -80.4715 161.304 206.302 45.896 94.4123 -154.581 PRESSAVG: 6868000 -26.1155 -20.621 -9.04363 -20.621 37.7261 -0.261232 -9.04363 -0.261267 1.65885 GPRESSAVG: 6868000 -26.0006 -20.3062 -9.04241 -21.1836 37.6146 -0.331859 -8.7179 -0.0363197 1.76439 TIMING: 6868000 CPU: 18010, 0.00257093/step Wall: 18010, 0.00257093/step, 2.23671 hours remaining, 209.820312 MB of memory in use. ENERGY: 6868000 677.5011 1863.3388 1807.3437 90.9227 -212534.2942 18091.5358 0.0000 0.0000 34642.2441 -155361.4080 299.9006 -190003.6521 -155265.5350 299.7147 -29.9001 4.9813 563821.6213 4.4232 4.4594 LDB: ============= START OF LOAD BALANCING ============== 18014.1 LDB: ============== END OF LOAD BALANCING =============== 18014.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18014.1 LDB: ============= START OF LOAD BALANCING ============== 18014.3 LDB: Largest compute 5785 load 0.024640 is 20.6% of average load 0.119778 LDB: Average compute 0.001353 is 1.1% of average load 0.119778 LDB: TIME 18014.3 LOAD: AVG 0.119778 MAX 0.167208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.105 MB LDB: TIME 18014.3 LOAD: AVG 0.119778 MAX 0.167208 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 18014.3 LOAD: AVG 0.119778 MAX 0.167208 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18014.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18014.3 PRESSURE: 6869000 -193.836 -16.537 5.1521 -16.5376 -151.668 -16.4983 5.15176 -16.4986 36.5307 GPRESSURE: 6869000 -117.934 -80.5036 -44.7925 -72.0655 -125.287 -27.0234 63.0133 -42.1482 25.7184 PRESSAVG: 6869000 3.46539 -18.4517 -8.27678 -18.4517 3.13072 -26.7183 -8.27681 -26.7184 -16.0705 GPRESSAVG: 6869000 3.63271 -18.8876 -8.25162 -17.9722 3.19826 -26.6828 -8.63706 -26.7422 -16.0548 TIMING: 6869000 CPU: 18012.6, 0.00258209/step Wall: 18012.6, 0.00258209/step, 2.2457 hours remaining, 209.875000 MB of memory in use. ENERGY: 6869000 626.3522 1853.5427 1842.5494 108.0268 -212500.1369 17919.7654 0.0000 0.0000 34590.1245 -155559.7758 299.4494 -190149.9003 -155459.6148 299.3105 -102.9911 -72.5009 562886.0284 -3.1581 -3.0746 PRESSURE: 6870000 25.7135 -85.3991 94.6565 -85.4004 176.038 -178.101 94.657 -178.1 290.897 GPRESSURE: 6870000 37.4365 -95.7951 96.7452 -141.54 247.908 -233.313 29.2358 -159.649 306.377 PRESSAVG: 6870000 2.15201 30.9196 68.0291 30.9196 8.56942 -5.55939 68.0291 -5.55937 4.3542 GPRESSAVG: 6870000 1.97846 30.8584 67.5528 31.463 8.60193 -5.6233 68.6505 -5.48248 4.3651 TIMING: 6870000 CPU: 18015.2, 0.00257467/step Wall: 18015.2, 0.00257467/step, 2.23854 hours remaining, 210.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6870000 621.2234 1879.2723 1823.2096 113.8760 -212982.8906 18359.9452 0.0000 0.0000 34629.9894 -155555.3748 299.7945 -190185.3642 -155454.7744 299.8858 164.2159 197.2403 561482.6721 5.0252 4.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6870000 WRITING COORDINATES TO RESTART FILE AT STEP 6870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6871000 41.5546 -119.153 -11.4461 -119.152 -167.684 7.69225 -11.4467 7.69358 83.4847 GPRESSURE: 6871000 136.997 -114.946 -52.0151 -52.5852 -115.172 -47.7798 12.6856 -8.21286 42.4328 PRESSAVG: 6871000 3.12897 -36.5596 13.1615 -36.5596 -0.578653 0.208627 13.1615 0.20861 5.80745 GPRESSAVG: 6871000 3.31989 -36.1393 13.8933 -36.6599 -0.773163 0.556061 12.5406 -0.182353 5.68882 TIMING: 6871000 CPU: 18017.9, 0.00265998/step Wall: 18017.9, 0.00265998/step, 2.31196 hours remaining, 210.078125 MB of memory in use. ENERGY: 6871000 590.0487 1893.3219 1818.7845 108.2195 -212798.2614 18020.8171 0.0000 0.0000 34504.1235 -155862.9462 298.7048 -190367.0697 -155762.9863 298.7804 -14.2149 21.4194 563000.4714 2.7859 2.7452 PRESSURE: 6872000 95.1785 29.2243 3.11662 29.2235 255.895 99.1873 3.11651 99.1868 132.896 GPRESSURE: 6872000 86.7751 4.86535 6.80484 2.73968 239.801 164.638 -0.987903 87.9027 253.086 PRESSAVG: 6872000 -3.63841 -23.5418 -21.7639 -23.5417 3.57597 10.4232 -21.7639 10.4232 6.93892 GPRESSAVG: 6872000 -3.66153 -23.7018 -22.2623 -24.0881 3.43907 10.1141 -21.5325 10.9953 7.0097 TIMING: 6872000 CPU: 18020.4, 0.0025666/step Wall: 18020.4, 0.0025666/step, 2.23009 hours remaining, 210.078125 MB of memory in use. ENERGY: 6872000 653.1409 1876.4589 1807.2955 103.8487 -213259.1979 18526.8010 0.0000 0.0000 34859.5559 -155432.0971 301.7819 -190291.6530 -155335.6728 299.0405 161.3233 193.2205 562758.5205 2.2922 2.2624 LDB: ============= START OF LOAD BALANCING ============== 18024.4 LDB: ============== END OF LOAD BALANCING =============== 18024.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18024.4 LDB: ============= START OF LOAD BALANCING ============== 18024.7 LDB: Largest compute 5785 load 0.024476 is 20.4% of average load 0.119864 LDB: Average compute 0.001349 is 1.1% of average load 0.119864 LDB: TIME 18024.7 LOAD: AVG 0.119864 MAX 0.169953 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.137 MB LDB: TIME 18024.7 LOAD: AVG 0.119864 MAX 0.169953 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.137 MB LDB: TIME 18024.7 LOAD: AVG 0.119864 MAX 0.169953 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18024.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18024.7 PRESSURE: 6873000 221.95 -13.4998 -62.575 -13.4982 149.562 -65.6619 -62.5745 -65.663 67.8923 GPRESSURE: 6873000 267.908 -29.399 -75.262 -23.2447 180.739 -38.4169 -40.8764 -167.295 89.0783 PRESSAVG: 6873000 -11.8463 -3.34401 -19.8036 -3.34402 -12.3983 -33.3714 -19.8036 -33.3714 11.9745 GPRESSAVG: 6873000 -11.7991 -3.54386 -19.6495 -2.66614 -12.3051 -33.3605 -19.5268 -33.6488 11.8916 TIMING: 6873000 CPU: 18023, 0.00258286/step Wall: 18023, 0.00258286/step, 2.2435 hours remaining, 208.593750 MB of memory in use. ENERGY: 6873000 641.7184 1947.0002 1815.5617 110.0942 -213060.3979 18388.3276 0.0000 0.0000 34576.6941 -155581.0017 299.3331 -190157.6958 -155489.9996 299.3993 146.4681 179.2417 562228.9121 -4.0900 -4.0709 PRESSURE: 6874000 66.7176 -44.2885 -22.8113 -44.2885 135.703 -25.8771 -22.8124 -25.8758 -175.263 GPRESSURE: 6874000 110.727 -95.708 -82.985 -64.8507 149.435 -33.5267 -67.2418 56.9985 -130.003 PRESSAVG: 6874000 27.5117 -9.58436 -45.0709 -9.58442 0.536534 19.1833 -45.0709 19.1833 -30.2727 GPRESSAVG: 6874000 27.6805 -9.04293 -45.1234 -10.1998 0.40002 19.4431 -45.2636 19.4547 -30.2335 TIMING: 6874000 CPU: 18081.8, 0.0588413/step Wall: 18081.8, 0.0588413/step, 51.0938 hours remaining, 208.699219 MB of memory in use. ENERGY: 6874000 631.6013 1876.7955 1844.7931 109.8021 -213191.0584 18486.6203 0.0000 0.0000 34710.3880 -155531.0581 300.4905 -190241.4461 -155443.4457 300.0061 9.0525 43.3865 563754.9572 -0.7415 -0.7177 PRESSURE: 6875000 193.265 -113.792 33.0246 -113.792 -116.112 158.761 33.025 158.761 -167.929 GPRESSURE: 6875000 213.873 -110.081 -97.205 -125.946 -48.9398 129.206 109.475 106.272 -156.184 PRESSAVG: 6875000 14.6036 20.6058 -16.1667 20.6058 3.61602 35.3695 -16.1667 35.3695 -22.5212 GPRESSAVG: 6875000 14.6159 19.9287 -16.3947 21.0855 3.7139 35.5291 -16.1202 35.1838 -22.5396 TIMING: 6875000 CPU: 18084.5, 0.00261124/step Wall: 18084.5, 0.00261124/step, 2.2667 hours remaining, 208.699219 MB of memory in use. ENERGY: 6875000 629.1616 1908.5934 1844.6932 121.7596 -213352.7802 18302.3158 0.0000 0.0000 34570.9669 -155975.2898 299.2835 -190546.2567 -155885.0901 299.0745 -30.2587 2.9165 561817.5498 -1.4338 -1.4033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6875000 WRITING COORDINATES TO RESTART FILE AT STEP 6875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6876000 -104.827 50.6516 -30.44 50.6516 251.574 36.1753 -30.4402 36.1747 33.5791 GPRESSURE: 6876000 -87.1315 19.7309 -26.6188 86.2 284.914 86.4309 48.5669 -17.2544 91.4578 PRESSAVG: 6876000 20.0342 -6.18185 2.57299 -6.18189 -26.727 12.5033 2.57297 12.5032 11.0087 GPRESSAVG: 6876000 19.841 -5.49198 2.84802 -6.19048 -26.4553 11.9424 2.86128 12.2957 10.7981 TIMING: 6876000 CPU: 18140.5, 0.056026/step Wall: 18140.5, 0.056026/step, 48.6181 hours remaining, 208.699219 MB of memory in use. ENERGY: 6876000 628.4967 1819.2876 1842.3478 105.0505 -212839.0862 18066.1607 0.0000 0.0000 34596.4926 -155781.2503 299.5045 -190377.7429 -155691.6785 299.2947 60.1086 96.4135 561258.5704 1.4386 1.3946 LDB: ============= START OF LOAD BALANCING ============== 18144.5 LDB: ============== END OF LOAD BALANCING =============== 18144.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18144.5 LDB: ============= START OF LOAD BALANCING ============== 18144.8 LDB: Largest compute 5785 load 0.024851 is 20.7% of average load 0.120264 LDB: Average compute 0.001359 is 1.1% of average load 0.120264 LDB: TIME 18144.8 LOAD: AVG 0.120264 MAX 0.169341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.617 MB LDB: TIME 18144.8 LOAD: AVG 0.120264 MAX 0.169341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.617 MB LDB: TIME 18144.8 LOAD: AVG 0.120264 MAX 0.169341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18144.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18144.8 PRESSURE: 6877000 -176.068 -74.599 -168.085 -74.5986 -110.151 3.18157 -168.083 3.18243 -286.988 GPRESSURE: 6877000 -228.72 4.26237 -144.784 -174.968 -11.6102 -7.65947 -125.567 101.21 -231.665 PRESSAVG: 6877000 -13.4025 0.629679 2.40382 0.629673 19.6289 20.6184 2.40384 20.6184 -1.98455 GPRESSAVG: 6877000 -13.5862 0.162955 2.31579 0.66949 19.4033 20.864 1.93595 21.0952 -1.6352 TIMING: 6877000 CPU: 18143.1, 0.00258448/step Wall: 18143.1, 0.00258448/step, 2.24204 hours remaining, 209.617188 MB of memory in use. ENERGY: 6877000 616.9411 1856.0083 1832.1182 107.0287 -212419.9684 17805.8281 0.0000 0.0000 34690.1593 -155511.8848 300.3154 -190202.0440 -155421.4193 299.4954 -191.0691 -157.3316 562191.9109 1.4139 1.3940 PRESSURE: 6878000 98.8524 -4.53208 122.079 -4.53364 287.249 26.4575 122.078 26.4581 172.375 GPRESSURE: 6878000 166.747 -54.6836 117.22 -70.3629 276.397 68.398 39.3855 -28.985 199.425 PRESSAVG: 6878000 -47.5638 19.1688 4.98404 19.1688 13.9728 30.752 4.98405 30.7519 26.8006 GPRESSAVG: 6878000 -47.2687 19.0622 4.53063 19.1836 13.941 31.1302 4.82421 30.4752 26.736 TIMING: 6878000 CPU: 18145.7, 0.00259144/step Wall: 18145.7, 0.00259144/step, 2.24736 hours remaining, 209.617188 MB of memory in use. ENERGY: 6878000 661.9199 1862.9754 1844.4286 114.5716 -213140.9623 18478.9612 0.0000 0.0000 34547.3665 -155630.7392 299.0792 -190178.1057 -155539.9631 299.2292 186.1589 214.1894 561286.9233 -2.2635 -2.1973 PRESSURE: 6879000 -36.7818 195.033 -48.091 195.034 -306.073 114.769 -48.0905 114.767 27.7417 GPRESSURE: 6879000 -7.05023 239.617 37.1681 257.914 -251.015 102.064 -76.2653 164.895 44.5358 PRESSAVG: 6879000 -31.7677 -16.6741 -13.9709 -16.6741 -19.6994 -1.82715 -13.9709 -1.82714 48.5359 GPRESSAVG: 6879000 -31.869 -16.4668 -13.9712 -16.4414 -19.6873 -2.03517 -13.8556 -2.17449 48.754 TIMING: 6879000 CPU: 18148.2, 0.00258223/step Wall: 18148.2, 0.00258223/step, 2.23865 hours remaining, 209.617188 MB of memory in use. ENERGY: 6879000 620.1161 1921.3627 1838.6354 117.8272 -212865.7645 18105.2148 0.0000 0.0000 34421.1379 -155841.4704 297.9864 -190262.6083 -155746.8373 299.2542 -105.0377 -71.1765 561701.1114 -0.9771 -0.9341 PRESSURE: 6880000 -11.2833 32.0305 64.1877 32.0308 -193.657 -103.288 64.1862 -103.288 -356.448 GPRESSURE: 6880000 -35.4712 19.4527 130.452 7.01361 -169.542 -81.422 -23.8609 -188.813 -274.553 PRESSAVG: 6880000 4.32596 11.3953 4.75976 11.3952 -23.6593 -0.86955 4.75977 -0.869531 20.9468 GPRESSAVG: 6880000 4.31467 11.5448 4.70201 11.13 -23.6321 -0.432528 5.12764 -1.14061 20.8781 TIMING: 6880000 CPU: 18150.9, 0.00261767/step Wall: 18150.9, 0.00261767/step, 2.26865 hours remaining, 209.617188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6880000 652.4690 1844.9094 1877.9968 110.1454 -212546.5476 17618.5576 0.0000 0.0000 34579.6251 -155862.8443 299.3585 -190442.4694 -155774.0526 299.2381 -187.1294 -159.8554 560832.0249 0.5378 0.5202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6880000 WRITING COORDINATES TO RESTART FILE AT STEP 6880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18155 LDB: ============== END OF LOAD BALANCING =============== 18155 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18155 LDB: ============= START OF LOAD BALANCING ============== 18155.2 LDB: Largest compute 5785 load 0.025395 is 21.1% of average load 0.120369 LDB: Average compute 0.001360 is 1.1% of average load 0.120369 LDB: TIME 18155.2 LOAD: AVG 0.120369 MAX 0.171489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.363 MB LDB: TIME 18155.2 LOAD: AVG 0.120369 MAX 0.171489 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: TIME 18155.2 LOAD: AVG 0.120369 MAX 0.171489 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: ============== END OF LOAD BALANCING =============== 18155.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18155.2 PRESSURE: 6881000 22.1004 -81.2461 71.2418 -81.2467 -333.846 25.8133 71.2414 25.8135 -176.052 GPRESSURE: 6881000 76.0694 -80.574 123.311 -89.0568 -291.135 -7.12814 -16.5733 85.4357 -186.576 PRESSAVG: 6881000 4.07336 -15.7265 17.0023 -15.7265 0.366846 6.45214 17.0023 6.45214 -14.9771 GPRESSAVG: 6881000 4.09842 -15.5081 16.8872 -15.7296 0.310557 5.856 17.1057 6.95147 -14.9852 TIMING: 6881000 CPU: 18153.5, 0.00268335/step Wall: 18153.5, 0.00268335/step, 2.32482 hours remaining, 208.390625 MB of memory in use. ENERGY: 6881000 631.4974 1891.3900 1831.0352 105.6928 -212689.2851 17805.6540 0.0000 0.0000 34627.0757 -155796.9400 299.7693 -190424.0158 -155694.3007 298.9090 -162.5992 -133.8805 562712.2016 -3.5123 -3.5254 PRESSURE: 6882000 -70.8045 46.1801 67.5085 46.1809 -96.0203 46.259 67.5079 46.2576 -104.356 GPRESSURE: 6882000 -77.5371 -38.9774 -54.7815 148.316 -53.881 -23.9228 131.174 -4.50314 -31.7418 PRESSAVG: 6882000 37.4831 -5.93013 -11.918 -5.93016 -3.36768 0.989952 -11.918 0.989988 -29.0294 GPRESSAVG: 6882000 37.4687 -6.71634 -12.0336 -5.29228 -3.47963 1.34352 -12.3666 0.798837 -29.0156 TIMING: 6882000 CPU: 18156.2, 0.00261018/step Wall: 18156.2, 0.00261018/step, 2.26071 hours remaining, 208.390625 MB of memory in use. ENERGY: 6882000 668.9715 1921.7879 1823.6746 104.7711 -212835.2365 18052.4475 0.0000 0.0000 34657.3731 -155606.2108 300.0315 -190263.5839 -155516.2163 299.5754 -90.3935 -54.3867 561964.2974 1.6953 1.6579 PRESSURE: 6883000 4.53663 128.385 170.306 128.385 -23.9565 80.2428 170.306 80.2409 30.5005 GPRESSURE: 6883000 49.4855 113.121 141.599 98.7506 -41.4836 67.4944 29.9035 65.1044 104.352 PRESSAVG: 6883000 32.1773 -2.24916 4.98948 -2.24915 -40.5804 17.6351 4.98951 17.6351 8.65055 GPRESSAVG: 6883000 31.8682 -1.87999 5.25553 -2.80876 -40.5382 17.2325 5.08678 17.7784 8.70063 TIMING: 6883000 CPU: 18158.8, 0.00262131/step Wall: 18158.8, 0.00262131/step, 2.26961 hours remaining, 208.390625 MB of memory in use. ENERGY: 6883000 633.4104 1930.3391 1814.1893 95.2933 -212541.3157 18109.1156 0.0000 0.0000 34564.3963 -155394.5717 299.2266 -189958.9680 -155302.2127 299.6887 3.6936 37.4513 563139.9776 0.0825 0.0102 PRESSURE: 6884000 -63.7123 23.877 36.0576 23.8773 -85.5066 -46.756 36.0582 -46.7562 -267.737 GPRESSURE: 6884000 -30.0185 21.4644 -10.2708 18.9332 -98.1882 31.3781 57.6468 -112.665 -177.071 PRESSAVG: 6884000 50.4915 35.8337 -0.888244 35.8337 -46.8249 5.46158 -0.888278 5.46165 9.31948 GPRESSAVG: 6884000 50.5095 35.794 -0.92451 36.1551 -46.7063 5.72059 -0.608608 5.2517 9.19882 TIMING: 6884000 CPU: 18161.4, 0.00262441/step Wall: 18161.4, 0.00262441/step, 2.27157 hours remaining, 208.390625 MB of memory in use. ENERGY: 6884000 652.8072 1891.0740 1807.3268 113.7968 -212486.1841 17908.1080 0.0000 0.0000 34544.7995 -155568.2718 299.0570 -190113.0713 -155471.3314 299.7744 -138.9852 -101.7593 562340.6353 4.3287 4.3340 LDB: ============= START OF LOAD BALANCING ============== 18165.5 LDB: ============== END OF LOAD BALANCING =============== 18165.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18165.5 LDB: ============= START OF LOAD BALANCING ============== 18165.7 LDB: Largest compute 5785 load 0.023019 is 19.1% of average load 0.120455 LDB: Average compute 0.001358 is 1.1% of average load 0.120455 LDB: TIME 18165.7 LOAD: AVG 0.120455 MAX 0.174165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.184 MB LDB: TIME 18165.7 LOAD: AVG 0.120455 MAX 0.174165 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.387 MB LDB: TIME 18165.7 LOAD: AVG 0.120455 MAX 0.174165 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.387 MB LDB: ============== END OF LOAD BALANCING =============== 18165.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18165.7 PRESSURE: 6885000 -83.0927 79.987 96.5356 79.9868 200.766 -91.0449 96.5364 -91.0436 -234.818 GPRESSURE: 6885000 -9.3492 -1.55689 85.7585 173.81 226.201 -64.6602 126.211 -62.1212 -245.924 PRESSAVG: 6885000 6.43756 38.1345 -8.48532 38.1345 -26.8801 -11.7186 -8.48529 -11.7186 15.5687 GPRESSAVG: 6885000 6.54873 38.639 -8.50282 37.9432 -26.7152 -11.6428 -8.60205 -11.5051 15.2685 TIMING: 6885000 CPU: 18164.1, 0.00264979/step Wall: 18164.1, 0.00264979/step, 2.2928 hours remaining, 209.734375 MB of memory in use. ENERGY: 6885000 652.4164 1883.7985 1855.3101 97.5481 -212691.9821 18056.0586 0.0000 0.0000 34427.7170 -155719.1335 298.0434 -190146.8506 -155622.4898 299.8536 -39.0483 -9.6909 561506.5181 -1.6246 -1.6327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6885000 WRITING VELOCITIES TO RESTART FILE AT STEP 6885000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6885000 WRITING COORDINATES TO RESTART FILE AT STEP 6885000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6886000 178.537 -84.016 -13.2017 -84.0181 86.0066 -67.2154 -13.2022 -67.2159 -174.73 GPRESSURE: 6886000 175.792 -85.6855 1.4211 -81.6439 98.57 -43.2417 -18.4709 -114.488 -85.7411 PRESSAVG: 6886000 27.9197 27.9657 31.1593 27.9657 -10.2512 -26.0052 31.1592 -26.0052 -13.5328 GPRESSAVG: 6886000 28.0734 27.5842 30.8952 28.7108 -10.2015 -26.4133 31.2348 -26.0817 -13.3786 TIMING: 6886000 CPU: 18166.7, 0.00263967/step Wall: 18166.7, 0.00263967/step, 2.28332 hours remaining, 209.734375 MB of memory in use. ENERGY: 6886000 659.5298 1936.8621 1829.5732 95.9625 -212965.6941 18290.2148 0.0000 0.0000 34426.6305 -155726.9211 298.0340 -190153.5516 -155636.9483 299.6520 29.9380 62.8737 563120.3940 1.3786 1.4978 PRESSURE: 6887000 15.798 93.3542 103.017 93.3553 76.6722 -81.4829 103.017 -81.4844 -86.2322 GPRESSURE: 6887000 -4.85659 47.852 34.3853 68.3653 131.874 -57.4502 128.35 -32.3915 -15.1844 PRESSAVG: 6887000 14.4156 22.1826 24.6137 22.1826 35.534 27.1392 24.6137 27.1392 -52.6525 GPRESSAVG: 6887000 14.4199 21.8005 24.6764 21.7233 35.5956 27.649 24.6158 27.1116 -52.6398 TIMING: 6887000 CPU: 18169.3, 0.00257528/step Wall: 18169.3, 0.00257528/step, 2.2269 hours remaining, 209.734375 MB of memory in use. ENERGY: 6887000 680.6096 1865.0966 1823.2428 105.6268 -213169.6576 18348.2728 0.0000 0.0000 34576.7381 -155770.0708 299.3335 -190346.8089 -155676.6336 299.0738 2.0793 37.2778 562078.4488 -0.9009 -0.8748 PRESSURE: 6888000 -174.676 -18.7169 -79.0476 -18.7159 10.0104 -160.703 -79.0484 -160.704 -248.229 GPRESSURE: 6888000 -88.98 61.9795 -36.546 -28.5342 -5.6962 -193.018 -83.8732 -137.667 -215.666 PRESSAVG: 6888000 -11.1645 -29.7573 0.385665 -29.7573 -2.7102 25.2467 0.38565 25.2467 1.28622 GPRESSAVG: 6888000 -11.1749 -29.2331 -0.0936559 -29.7955 -2.76236 24.8908 0.657348 25.6239 1.34244 TIMING: 6888000 CPU: 18171.9, 0.0026152/step Wall: 18171.9, 0.0026152/step, 2.2607 hours remaining, 209.734375 MB of memory in use. ENERGY: 6888000 609.9520 1905.4012 1818.9294 103.1016 -212419.0167 17900.7376 0.0000 0.0000 34358.2755 -155722.6193 297.4422 -190080.8949 -155625.9774 298.9809 -137.6316 -103.4475 561581.2132 -4.1962 -4.1983 LDB: ============= START OF LOAD BALANCING ============== 18175.9 LDB: ============== END OF LOAD BALANCING =============== 18175.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18175.9 LDB: ============= START OF LOAD BALANCING ============== 18176.2 LDB: Largest compute 5785 load 0.024107 is 20.0% of average load 0.120394 LDB: Average compute 0.001359 is 1.1% of average load 0.120394 LDB: TIME 18176.2 LOAD: AVG 0.120394 MAX 0.166369 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.395 MB LDB: TIME 18176.2 LOAD: AVG 0.120394 MAX 0.166369 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.395 MB LDB: TIME 18176.2 LOAD: AVG 0.120394 MAX 0.166369 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18176.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18176.2 PRESSURE: 6889000 39.2804 -46.3374 185.998 -46.3379 -150.166 58.1908 185.999 58.1919 -240.042 GPRESSURE: 6889000 57.4246 -2.11531 197.815 -69.0748 -157.109 79.2388 175.864 16.0481 -156.751 PRESSAVG: 6889000 12.8303 -1.65941 -17.0961 -1.65941 8.92324 12.6224 -17.0961 12.6223 -23.2981 GPRESSAVG: 6889000 13.0161 -1.78623 -16.7154 -1.66895 8.47612 13.0003 -17.1037 12.4069 -23.1837 TIMING: 6889000 CPU: 18174.5, 0.00265716/step Wall: 18174.5, 0.00265716/step, 2.29623 hours remaining, 210.187500 MB of memory in use. ENERGY: 6889000 644.0679 1878.0360 1807.2292 120.0923 -212938.2854 17984.1767 0.0000 0.0000 34553.4686 -155951.2146 299.1320 -190504.6832 -155856.5386 298.5953 -116.9758 -85.4786 561060.4102 -0.5149 -0.5638 PRESSURE: 6890000 -73.478 13.0581 50.8006 13.0576 262.586 -82.3068 50.8008 -82.3088 -40.4018 GPRESSURE: 6890000 -18.3032 -40.7383 15.7052 38.4217 280.787 -13.0278 -22.1061 -101.617 -9.33665 PRESSAVG: 6890000 -29.7495 -10.7281 -1.62486 -10.7281 -7.04678 -22.9589 -1.62479 -22.9589 48.3025 GPRESSAVG: 6890000 -29.9061 -10.7296 -1.86928 -10.6592 -6.9022 -23.4935 -1.39731 -22.5726 48.2354 TIMING: 6890000 CPU: 18177.1, 0.00260188/step Wall: 18177.1, 0.00260188/step, 2.24774 hours remaining, 210.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6890000 605.6703 1877.8031 1832.5578 109.7181 -213000.8455 18102.8735 0.0000 0.0000 34595.1648 -155877.0580 299.4930 -190472.2228 -155786.9896 298.6639 49.5686 84.3825 562043.0637 3.8354 3.8090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6890000 WRITING COORDINATES TO RESTART FILE AT STEP 6890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6891000 -138.807 128.856 85.3071 128.856 77.0917 91.4393 85.3076 91.4394 -85.4136 GPRESSURE: 6891000 -113.747 84.8629 27.3452 74.8118 83.4115 48.5812 24.9874 155.002 -15.6083 PRESSAVG: 6891000 -20.8917 1.19263 -0.16378 1.19264 5.21243 -1.4652 -0.163812 -1.46521 16.1381 GPRESSAVG: 6891000 -20.7879 0.796079 -0.0763521 1.40614 5.22593 -1.30132 -0.398493 -1.8239 16.1847 TIMING: 6891000 CPU: 18179.8, 0.0026697/step Wall: 18179.8, 0.0026697/step, 2.30559 hours remaining, 210.187500 MB of memory in use. ENERGY: 6891000 676.0088 1891.7896 1832.2746 102.1843 -212766.0492 18084.3226 0.0000 0.0000 34360.3200 -155819.1492 297.4599 -190179.4692 -155721.7402 298.7863 -49.0430 -15.3147 563089.9010 0.1530 0.2076 PRESSURE: 6892000 -37.0167 95.3616 47.6854 95.3628 -27.874 -264.286 47.6861 -264.287 0.321378 GPRESSURE: 6892000 -5.18042 100.472 41.5696 0.788925 22.8745 -226.929 -64.483 -237.057 9.89654 PRESSAVG: 6892000 -8.66676 27.3869 -7.02942 27.3869 19.3386 16.4055 -7.02942 16.4055 21.7633 GPRESSAVG: 6892000 -8.84821 27.1191 -7.51873 27.2967 19.5543 16.4368 -6.74701 17.2252 21.6555 TIMING: 6892000 CPU: 18182.4, 0.00256903/step Wall: 18182.4, 0.00256903/step, 2.21793 hours remaining, 210.187500 MB of memory in use. ENERGY: 6892000 641.4176 1899.0386 1804.7139 105.8753 -213160.2118 18163.2313 0.0000 0.0000 34637.6342 -155908.3008 299.8607 -190545.9350 -155806.4403 298.4053 -21.5231 9.1969 562009.0099 10.8117 10.7872 LDB: ============= START OF LOAD BALANCING ============== 18186.4 LDB: ============== END OF LOAD BALANCING =============== 18186.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18186.4 LDB: ============= START OF LOAD BALANCING ============== 18186.7 LDB: Largest compute 5785 load 0.024423 is 20.3% of average load 0.120338 LDB: Average compute 0.001365 is 1.1% of average load 0.120338 LDB: TIME 18186.7 LOAD: AVG 0.120338 MAX 0.167442 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210 MB LDB: TIME 18186.7 LOAD: AVG 0.120338 MAX 0.167442 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.148 MB LDB: TIME 18186.7 LOAD: AVG 0.120338 MAX 0.167442 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.148 MB LDB: ============== END OF LOAD BALANCING =============== 18186.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18186.7 PRESSURE: 6893000 -74.7018 -70.3986 14.6671 -70.3979 -141.652 -29.2597 14.667 -29.2568 -101.612 GPRESSURE: 6893000 23.1861 -171.047 -20.1047 13.7656 -111.278 2.17543 18.0525 -43.2472 -121.524 PRESSAVG: 6893000 22.5737 8.83971 -8.39388 8.8397 1.38426 3.32812 -8.3939 3.32813 -24.3425 GPRESSAVG: 6893000 22.8284 8.92958 -8.48163 8.78621 1.17361 3.33609 -8.43318 2.83206 -24.447 TIMING: 6893000 CPU: 18185, 0.00257698/step Wall: 18185, 0.00257698/step, 2.22408 hours remaining, 209.363281 MB of memory in use. ENERGY: 6893000 669.1858 1887.5611 1838.9737 107.2050 -213081.7985 18076.7379 0.0000 0.0000 34444.6114 -156057.5237 298.1896 -190502.1350 -155965.4596 298.2224 -105.9884 -69.8722 562631.1994 -0.1282 -0.1483 PRESSURE: 6894000 113.044 -2.41592 41.7743 -2.41788 5.10666 -30.7204 41.7733 -30.72 -29.2625 GPRESSURE: 6894000 138.71 48.6492 -11.7154 -71.5354 61.166 -27.2548 90.516 3.2735 -11.1989 PRESSAVG: 6894000 -16.8936 -9.49182 -34.0754 -9.49181 22.3735 7.08493 -34.0754 7.08494 12.3358 GPRESSAVG: 6894000 -16.7563 -9.39508 -34.0878 -9.63876 22.6197 6.73935 -34.1488 7.04501 12.125 TIMING: 6894000 CPU: 18187.5, 0.00259341/step Wall: 18187.5, 0.00259341/step, 2.23753 hours remaining, 209.363281 MB of memory in use. ENERGY: 6894000 675.0155 1915.5382 1847.2536 106.3746 -213224.1216 18432.1538 0.0000 0.0000 34498.9810 -155748.8048 298.6603 -190247.7858 -155657.1054 298.3397 29.6295 62.8924 562312.9373 5.9386 5.9962 PRESSURE: 6895000 -55.7312 -67.3761 -7.86243 -67.3762 -336.751 -12.2261 -7.86259 -12.2239 -33.7052 GPRESSURE: 6895000 -7.24425 -106.315 -17.3928 -81.6042 -313.099 -73.3487 -74.5935 21.7853 -7.51606 PRESSAVG: 6895000 30.0649 -6.73571 -9.85727 -6.7357 -23.7692 -21.9225 -9.85724 -21.9226 -5.09448 GPRESSAVG: 6895000 29.8147 -6.20091 -9.48298 -6.76406 -23.8168 -21.9581 -9.86845 -22.0694 -4.94787 TIMING: 6895000 CPU: 18190.1, 0.00256411/step Wall: 18190.1, 0.00256411/step, 2.21155 hours remaining, 209.363281 MB of memory in use. ENERGY: 6895000 615.5573 1906.5539 1839.6167 110.8262 -213100.2360 18175.2648 0.0000 0.0000 34265.3481 -156187.0690 296.6378 -190452.4171 -156093.6436 298.4998 -142.0625 -109.2863 563209.8676 0.4004 0.3500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6895000 WRITING COORDINATES TO RESTART FILE AT STEP 6895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6896000 -215.492 -47.7546 38.5368 -47.7536 101.744 253.386 38.537 253.387 -44.6017 GPRESSURE: 6896000 -171.064 -16.6411 64.603 -44.8078 81.1892 199.821 5.62 273.336 24.9754 PRESSAVG: 6896000 -16.6969 -1.49903 12.8034 -1.49901 12.8156 8.18593 12.8034 8.18588 1.0585 GPRESSAVG: 6896000 -16.4295 -1.56493 12.8911 -1.94292 12.7983 7.9845 12.5817 8.79509 1.20162 TIMING: 6896000 CPU: 18192.8, 0.00263834/step Wall: 18192.8, 0.00263834/step, 2.27484 hours remaining, 209.363281 MB of memory in use. ENERGY: 6896000 646.7593 1916.4062 1839.1424 114.5396 -213131.1451 18163.8967 0.0000 0.0000 34472.4544 -155977.9465 298.4307 -190450.4009 -155884.6204 298.1654 -52.7832 -21.6330 560531.0523 -0.9409 -0.8099 LDB: ============= START OF LOAD BALANCING ============== 18196.8 LDB: ============== END OF LOAD BALANCING =============== 18196.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18196.8 LDB: ============= START OF LOAD BALANCING ============== 18197.1 LDB: Largest compute 5785 load 0.025327 is 21.0% of average load 0.120424 LDB: Average compute 0.001358 is 1.1% of average load 0.120424 LDB: TIME 18197.1 LOAD: AVG 0.120424 MAX 0.169667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.785 MB LDB: TIME 18197.1 LOAD: AVG 0.120424 MAX 0.169667 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: TIME 18197.1 LOAD: AVG 0.120424 MAX 0.169667 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18197.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18197.1 PRESSURE: 6897000 98.532 93.7243 42.7916 93.7255 -12.6097 88.6492 42.7913 88.6496 225.125 GPRESSURE: 6897000 135.329 68.8523 -50.147 189.618 43.9957 67.3231 34.8561 98.6031 232.551 PRESSAVG: 6897000 -4.02308 -26.913 0.735605 -26.9131 5.18591 2.654 0.735572 2.65395 7.34591 GPRESSAVG: 6897000 -4.23491 -27.0521 0.621341 -26.9426 5.24512 2.64498 1.00119 2.73003 7.42622 TIMING: 6897000 CPU: 18195.4, 0.00264905/step Wall: 18195.4, 0.00264905/step, 2.28333 hours remaining, 209.105469 MB of memory in use. ENERGY: 6897000 659.5640 1932.9824 1845.8871 114.4819 -213465.9489 18581.6838 0.0000 0.0000 34344.7720 -155986.5776 297.3253 -190331.3497 -155893.0536 298.8453 103.6823 137.2919 562295.7797 2.8362 2.8121 PRESSURE: 6898000 -48.1315 -32.5567 -23.7593 -32.5571 -212.275 133.653 -23.76 133.653 -179.33 GPRESSURE: 6898000 18.7027 11.7348 -48.6945 -47.268 -198.116 139.556 73.8362 88.4163 -155.827 PRESSAVG: 6898000 21.542 -24.3659 -3.68031 -24.3659 -1.95057 -2.44711 -3.68031 -2.44701 -18.2475 GPRESSAVG: 6898000 21.5291 -24.3774 -3.59751 -24.4461 -2.15902 -2.50737 -3.61996 -2.9716 -18.1167 TIMING: 6898000 CPU: 18198, 0.00262249/step Wall: 18198, 0.00262249/step, 2.25971 hours remaining, 209.308594 MB of memory in use. ENERGY: 6898000 641.7811 1870.5480 1816.9768 104.9056 -213093.8119 18260.2512 0.0000 0.0000 34627.2273 -155772.1219 299.7706 -190399.3492 -155679.9008 298.7957 -146.5789 -111.7469 562293.5752 0.4479 0.4178 PRESSURE: 6899000 -123.347 -174.271 187.488 -174.271 -341.245 197.539 187.488 197.54 -294.093 GPRESSURE: 6899000 -96.3991 -148.432 184.147 -88.5147 -314.975 206.236 88.9371 184.227 -232.6 PRESSAVG: 6899000 34.2752 -20.9153 9.8947 -20.9154 -5.81893 11.6507 9.89466 11.6507 -27.3984 GPRESSAVG: 6899000 34.3106 -20.768 9.88574 -20.8215 -5.67659 11.9357 10.2339 11.3963 -27.527 TIMING: 6899000 CPU: 18200.6, 0.00259238/step Wall: 18200.6, 0.00259238/step, 2.23305 hours remaining, 209.308594 MB of memory in use. ENERGY: 6899000 663.6133 1839.1125 1833.4734 104.2086 -212520.7229 17934.1663 0.0000 0.0000 34507.9846 -155638.1642 298.7383 -190146.1489 -155541.8808 299.4995 -252.8950 -214.6580 563502.6710 0.3526 0.3690 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6900000 WRITING COORDINATES TO RESTART FILE AT STEP 6900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6900000 -101.85 -64.3997 36.0953 -64.4002 110.895 -31.1739 36.0952 -31.1731 -35.5865 GPRESSURE: 6900000 -109.558 42.3413 75.379 -117.887 146.435 -30.3146 33.4613 -54.0998 36.239 PRESSAVG: 6900000 -8.21299 15.3159 10.2889 15.3159 39.0044 38.3276 10.289 38.3276 -34.7625 GPRESSAVG: 6900000 -7.93145 15.3848 10.5087 14.9392 38.849 38.4525 10.0315 38.3169 -34.7108 TIMING: 6900000 CPU: 18203.3, 0.002646/step Wall: 18203.3, 0.002646/step, 2.2785 hours remaining, 209.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6900000 646.2229 1877.7757 1829.9470 105.5141 -212853.7927 18007.1686 0.0000 0.0000 34703.0227 -155684.1417 300.4267 -190387.1644 -155584.9315 299.7185 -8.8471 24.3719 559836.4898 -1.3237 -1.2644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900000 LDB: ============= START OF LOAD BALANCING ============== 18207.3 LDB: ============== END OF LOAD BALANCING =============== 18207.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18207.3 LDB: ============= START OF LOAD BALANCING ============== 18207.5 LDB: Largest compute 5785 load 0.024634 is 20.5% of average load 0.120305 LDB: Average compute 0.001357 is 1.1% of average load 0.120305 LDB: TIME 18207.6 LOAD: AVG 0.120305 MAX 0.175987 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.012 MB LDB: TIME 18207.6 LOAD: AVG 0.120305 MAX 0.175987 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.016 MB LDB: TIME 18207.6 LOAD: AVG 0.120305 MAX 0.175987 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18207.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18207.6 PRESSURE: 6901000 -195.783 88.3396 -34.5769 88.3403 -285.275 -152.571 -34.5764 -152.572 -38.8991 GPRESSURE: 6901000 -168.773 123.057 23.678 147.535 -261.03 -190.899 -60.5498 -131.293 9.45964 PRESSAVG: 6901000 -7.21216 -17.1159 -2.96273 -17.1159 -11.2185 6.1317 -2.96273 6.13171 19.6908 GPRESSAVG: 6901000 -7.1002 -17.5424 -3.25456 -16.6616 -11.1332 6.34389 -2.93717 6.24873 19.314 TIMING: 6901000 CPU: 18205.9, 0.00262306/step Wall: 18205.9, 0.00262306/step, 2.25801 hours remaining, 209.804688 MB of memory in use. ENERGY: 6901000 627.5292 1903.2238 1822.4187 107.7257 -212567.2025 17898.4325 0.0000 0.0000 34525.2626 -155682.6100 298.8879 -190207.8725 -155595.5828 298.9508 -173.3191 -140.1147 563275.5742 0.4200 0.3602 PRESSURE: 6902000 24.2881 126.107 15.8432 126.106 -72.4908 14.6787 15.8446 14.6792 8.04883 GPRESSURE: 6902000 64.1907 175.301 -16.5968 59.6026 -26.8943 -8.63843 4.94047 50.8122 32.7814 PRESSAVG: 6902000 20.0565 4.48374 -4.67499 4.48377 -10.8173 6.063 -4.67498 6.06298 0.434569 GPRESSAVG: 6902000 19.9821 4.96626 -4.38249 4.04089 -10.725 5.81328 -4.61667 6.26033 0.318201 TIMING: 6902000 CPU: 18208.5, 0.00259874/step Wall: 18208.5, 0.00259874/step, 2.23636 hours remaining, 209.804688 MB of memory in use. ENERGY: 6902000 627.7682 1872.2856 1814.8803 111.0191 -212714.4756 18126.3761 0.0000 0.0000 34769.6223 -155392.5241 301.0033 -190162.1463 -155300.2741 299.3254 -13.3846 23.3593 562845.4456 3.2246 3.1918 PRESSURE: 6903000 -120.063 180.918 -124.222 180.919 69.3269 13.7251 -124.222 13.7243 -224.332 GPRESSURE: 6903000 -85.1616 206.726 -133.943 141.996 116.335 -71.1325 -85.0564 13.0683 -203.15 PRESSAVG: 6903000 -29.6177 10.8426 37.1917 10.8427 -14.0142 -5.56022 37.1917 -5.56024 34.4222 GPRESSAVG: 6903000 -29.7073 11.1028 37.0915 10.7329 -14.013 -5.56751 37.3727 -5.61866 34.4294 TIMING: 6903000 CPU: 18211.1, 0.00259485/step Wall: 18211.1, 0.00259485/step, 2.23229 hours remaining, 209.804688 MB of memory in use. ENERGY: 6903000 653.8614 1882.7853 1842.8118 107.1747 -212850.6898 18302.6490 0.0000 0.0000 34586.6563 -155474.7512 299.4193 -190061.4076 -155371.0761 299.5115 -91.6892 -57.3257 563773.2770 -3.0699 -3.0970 PRESSURE: 6904000 -140.466 -92.6154 157.367 -92.6153 74.2493 6.74948 157.365 6.74852 -256.097 GPRESSURE: 6904000 -106.866 -91.5435 167.623 -115.968 76.2757 77.2267 135.738 38.9011 -187.492 PRESSAVG: 6904000 -17.0822 14.7071 6.82615 14.7071 14.0868 9.76104 6.82618 9.76107 -22.2214 GPRESSAVG: 6904000 -16.9083 14.0742 6.75118 15.5126 13.8731 9.69906 6.48253 9.46984 -22.2227 TIMING: 6904000 CPU: 18213.8, 0.00267329/step Wall: 18213.8, 0.00267329/step, 2.29903 hours remaining, 209.804688 MB of memory in use. ENERGY: 6904000 664.3664 1856.3383 1854.7697 113.8003 -212602.8772 18004.9884 0.0000 0.0000 34639.2181 -155469.3959 299.8744 -190108.6140 -155382.2271 299.6913 -107.4378 -72.6940 563636.8727 -8.4056 -8.4193 LDB: ============= START OF LOAD BALANCING ============== 18217.8 LDB: ============== END OF LOAD BALANCING =============== 18217.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18217.8 LDB: ============= START OF LOAD BALANCING ============== 18218 LDB: Largest compute 5785 load 0.023611 is 19.6% of average load 0.120382 LDB: Average compute 0.001352 is 1.1% of average load 0.120382 LDB: TIME 18218 LOAD: AVG 0.120382 MAX 0.167766 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.832 MB LDB: TIME 18218 LOAD: AVG 0.120382 MAX 0.167766 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: TIME 18218 LOAD: AVG 0.120382 MAX 0.167766 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: ============== END OF LOAD BALANCING =============== 18218 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18218 PRESSURE: 6905000 112.991 -102.788 37.7725 -102.787 41.2497 87.1022 37.7725 87.1012 72.2601 GPRESSURE: 6905000 167.881 -117.348 38.9377 -79.8552 90.9559 162.762 46.5245 125.278 60.225 PRESSAVG: 6905000 25.5133 -1.53548 -9.92346 -1.53543 -8.62629 -1.96129 -9.92346 -1.96122 -5.76437 GPRESSAVG: 6905000 25.385 -1.52596 -9.93203 -1.85477 -8.48117 -2.09173 -9.9461 -1.57486 -5.6116 TIMING: 6905000 CPU: 18216.3, 0.00259357/step Wall: 18216.3, 0.00259357/step, 2.22975 hours remaining, 210.445312 MB of memory in use. ENERGY: 6905000 612.1083 1872.4065 1835.0820 106.8927 -212918.5399 18318.5955 0.0000 0.0000 34591.2269 -155582.2280 299.4589 -190173.4549 -155482.8459 299.6537 75.5003 106.3541 561640.6193 3.7076 3.7641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6905000 WRITING COORDINATES TO RESTART FILE AT STEP 6905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6906000 -69.3077 -13.6603 21.9808 -13.6602 5.70645 -17.5178 21.9815 -17.5171 -64.08 GPRESSURE: 6906000 -6.0426 33.3803 -69.3148 -144.177 -47.4485 -4.21586 79.2391 -16.7275 6.39047 PRESSAVG: 6906000 -2.9072 1.25137 33.1084 1.25139 23.0605 -9.64411 33.1084 -9.64408 -11.6826 GPRESSAVG: 6906000 -2.93642 0.862399 32.9931 1.39421 23.0434 -8.94346 33.3079 -9.77845 -11.2946 TIMING: 6906000 CPU: 18218.9, 0.002587/step Wall: 18218.9, 0.002587/step, 2.22338 hours remaining, 210.480469 MB of memory in use. ENERGY: 6906000 632.6168 1881.8370 1830.3888 114.6609 -212743.6312 18122.0782 0.0000 0.0000 34492.7379 -155669.3118 298.6063 -190162.0497 -155577.5144 299.3292 -42.5604 -15.7002 562762.0314 2.8236 2.9374 PRESSURE: 6907000 -80.4482 -30.9306 -126.111 -30.9308 -79.9459 77.5411 -126.11 77.5402 98.7234 GPRESSURE: 6907000 -10.8926 -118.242 -109.92 36.0573 -53.2096 67.4564 -104.005 91.6132 84.6144 PRESSAVG: 6907000 13.6193 -11.9997 10.3636 -11.9997 -18.9305 -5.83822 10.3637 -5.83818 4.56091 GPRESSAVG: 6907000 13.7278 -12.2418 10.4899 -11.8753 -19.1583 -6.24099 10.5212 -5.67597 4.67182 TIMING: 6907000 CPU: 18221.5, 0.00259/step Wall: 18221.5, 0.00259/step, 2.22524 hours remaining, 210.546875 MB of memory in use. ENERGY: 6907000 610.8702 1883.5650 1858.8602 112.6078 -213023.7906 18193.2967 0.0000 0.0000 34361.4017 -156003.1890 297.4693 -190364.5907 -155906.0530 298.9309 -20.5569 6.8374 562285.4416 -0.2501 -0.2529 PRESSURE: 6908000 101.192 -18.874 -202.372 -18.8757 125.794 -65.7869 -202.372 -65.787 274.02 GPRESSURE: 6908000 118.189 38.1392 -158.571 -69.989 134.639 -84.6289 -152.189 -14.0003 340.109 PRESSAVG: 6908000 9.84282 -3.1166 -7.55952 -3.11659 -31.5586 19.2534 -7.55957 19.2535 27.2728 GPRESSAVG: 6908000 9.89002 -2.37588 -7.44111 -3.67272 -31.6636 19.2189 -7.4611 19.2184 27.2755 TIMING: 6908000 CPU: 18224.1, 0.00257635/step Wall: 18224.1, 0.00257635/step, 2.2128 hours remaining, 210.792969 MB of memory in use. ENERGY: 6908000 623.8790 1939.3076 1836.6777 112.1638 -213354.0612 18344.4958 0.0000 0.0000 34559.3166 -155938.2206 299.1827 -190497.5372 -155842.4598 298.5849 167.0022 197.6456 560549.8515 1.8523 1.8340 LDB: ============= START OF LOAD BALANCING ============== 18228.1 LDB: ============== END OF LOAD BALANCING =============== 18228.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18228.1 LDB: ============= START OF LOAD BALANCING ============== 18228.4 LDB: Largest compute 5785 load 0.024471 is 20.3% of average load 0.120463 LDB: Average compute 0.001367 is 1.1% of average load 0.120463 LDB: TIME 18228.4 LOAD: AVG 0.120463 MAX 0.170945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.07 MB LDB: TIME 18228.4 LOAD: AVG 0.120463 MAX 0.170945 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.07 MB LDB: TIME 18228.4 LOAD: AVG 0.120463 MAX 0.170945 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.07 MB LDB: ============== END OF LOAD BALANCING =============== 18228.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18228.4 PRESSURE: 6909000 -81.6675 -15.7564 219.039 -15.7561 -82.2687 25.379 219.039 25.3779 189.428 GPRESSURE: 6909000 -4.37308 -6.94414 231.711 -61.7527 -38.3501 -33.0827 223.49 6.52715 163.205 PRESSAVG: 6909000 23.6204 -6.58553 10.4281 -6.58556 -9.74901 -35.1838 10.428 -35.1838 -16.8445 GPRESSAVG: 6909000 23.3842 -6.75493 10.1973 -6.65064 -9.66759 -34.9621 10.3019 -35.4546 -16.9252 TIMING: 6909000 CPU: 18226.7, 0.00259529/step Wall: 18226.7, 0.00259529/step, 2.22835 hours remaining, 210.609375 MB of memory in use. ENERGY: 6909000 647.7459 1824.2091 1843.3707 113.7645 -213352.3107 18297.0825 0.0000 0.0000 34483.4964 -156142.6416 298.5263 -190626.1380 -156055.7535 298.6117 8.4972 40.1608 562384.8197 -0.9910 -1.0695 PRESSURE: 6910000 0.96592 -148.95 15.0691 -148.95 6.66532 -14.2466 15.0679 -14.246 9.88572 GPRESSURE: 6910000 45.5036 -136.517 21.5668 -222.53 13.6765 4.4424 15.6209 -18.3323 76.1494 PRESSAVG: 6910000 -1.85481 -4.27228 -10.1597 -4.27225 -11.5838 11.9583 -10.1598 11.9583 -4.67078 GPRESSAVG: 6910000 -1.98874 -4.27372 -10.081 -3.95976 -11.797 12.1635 -9.99232 12.131 -4.43142 TIMING: 6910000 CPU: 18229.3, 0.00257519/step Wall: 18229.3, 0.00257519/step, 2.21037 hours remaining, 210.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6910000 618.2015 1859.8764 1854.8115 111.7420 -213191.1982 18273.3322 0.0000 0.0000 34809.8317 -155663.4029 301.3514 -190473.2346 -155563.1628 299.2367 5.8390 45.1098 562452.1019 -6.0365 -6.0724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6910000 WRITING COORDINATES TO RESTART FILE AT STEP 6910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6911000 -3.02712 104.185 -42.0633 104.186 281.542 -52.0069 -42.0633 -52.0051 275.8 GPRESSURE: 6911000 61.3095 129.838 -49.0558 74.5349 286.049 -81.9783 -92.8724 37.4924 302.438 PRESSAVG: 6911000 -15.0156 -5.50951 3.55065 -5.50951 -0.686469 -15.6108 3.55063 -15.6108 12.7098 GPRESSAVG: 6911000 -14.8247 -5.44896 3.53183 -5.46272 -0.27326 -15.7372 3.11646 -15.3835 12.1729 TIMING: 6911000 CPU: 18231.9, 0.00264222/step Wall: 18231.9, 0.00264222/step, 2.26717 hours remaining, 210.609375 MB of memory in use. ENERGY: 6911000 626.0977 1858.2841 1834.5697 107.4711 -213452.6163 18473.1585 0.0000 0.0000 34599.7639 -155953.2713 299.5328 -190553.0351 -155858.9669 298.9081 184.7715 216.5989 560978.2658 -0.9974 -0.9750 PRESSURE: 6912000 49.9725 0.862901 -216.884 0.862875 209.659 28.1393 -216.885 28.1385 -28.0452 GPRESSURE: 6912000 135.545 55.2673 -130.949 -9.8898 161.658 133.367 -240.075 -91.0687 29.5625 PRESSAVG: 6912000 11.3849 1.66928 -34.6555 1.66927 -21.2672 -10.4661 -34.6555 -10.4661 7.95799 GPRESSAVG: 6912000 11.2225 1.88133 -34.8978 1.61821 -21.5196 -10.7102 -34.2725 -10.5239 8.39535 TIMING: 6912000 CPU: 18234.5, 0.00259398/step Wall: 18234.5, 0.00259398/step, 2.22506 hours remaining, 210.609375 MB of memory in use. ENERGY: 6912000 641.9322 1888.7686 1840.3691 123.1135 -213047.7124 18195.3671 0.0000 0.0000 34504.0416 -155854.1204 298.7041 -190358.1620 -155762.7121 298.7513 77.1955 108.9219 560666.6968 -0.6414 -0.6339 LDB: ============= START OF LOAD BALANCING ============== 18238.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18238.5 LDB: =============== DONE WITH MIGRATION ================ 18238.5 LDB: ============= START OF LOAD BALANCING ============== 18238.8 LDB: Largest compute 5785 load 0.025433 is 21.1% of average load 0.120394 LDB: Average compute 0.001365 is 1.1% of average load 0.120394 LDB: TIME 18238.8 LOAD: AVG 0.120394 MAX 0.168859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 18238.8 LOAD: AVG 0.120394 MAX 0.168859 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 18238.8 LOAD: AVG 0.120394 MAX 0.168859 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18238.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18238.8 PRESSURE: 6913000 -354.408 -8.7704 -202.329 -8.77029 -81.6364 -125.754 -202.328 -125.754 -6.95697 GPRESSURE: 6913000 -313.114 -65.1884 -230.697 47.6744 -47.2628 -89.9786 -184.618 -131.92 23.5049 PRESSAVG: 6913000 -25.5231 16.5117 -44.4425 16.5117 -0.529473 4.14541 -44.4425 4.1454 10.6199 GPRESSAVG: 6913000 -25.5766 16.0073 -44.2475 16.587 -0.390005 3.95895 -44.6044 4.29664 10.4065 TIMING: 6913000 CPU: 18237.1, 0.00259813/step Wall: 18237.1, 0.00259813/step, 2.2279 hours remaining, 208.527344 MB of memory in use. ENERGY: 6913000 643.9236 1911.1379 1845.3601 119.2980 -212990.1092 18085.4543 0.0000 0.0000 34436.3181 -155948.6171 298.1179 -190384.9352 -155846.8918 299.3400 -147.6671 -112.2905 564550.8544 -5.1443 -5.1867 PRESSURE: 6914000 70.6151 -42.1092 -104.49 -42.1092 -78.4508 12.8074 -104.491 12.8055 -205.898 GPRESSURE: 6914000 104.838 -63.9057 -52.0567 -16.2673 -61.1633 89.4182 -102.378 12.0188 -160.001 PRESSAVG: 6914000 -12.728 -35.3308 -27.9992 -35.3307 0.64823 -10.1968 -27.9992 -10.1968 10.2191 GPRESSAVG: 6914000 -12.8103 -35.4307 -27.6376 -35.6353 0.889352 -9.94629 -28.1222 -10.2436 10.1213 TIMING: 6914000 CPU: 18239.7, 0.00261071/step Wall: 18239.7, 0.00261071/step, 2.23796 hours remaining, 208.527344 MB of memory in use. ENERGY: 6914000 627.6670 1923.6096 1824.4999 104.5307 -213065.2937 18252.0662 0.0000 0.0000 34456.8104 -155876.1100 298.2953 -190332.9204 -155786.4017 298.6791 -71.2447 -38.7755 563568.7899 -0.6202 -0.5999 PRESSURE: 6915000 -46.7709 -132.986 128.479 -132.986 160.088 72.317 128.481 72.3157 161.372 GPRESSURE: 6915000 -64.1532 -171.753 -30.9602 -128.637 188.096 111.736 157.989 86.9257 251.078 PRESSAVG: 6915000 -30.6072 21.2087 -7.30148 21.2087 17.3541 30.665 -7.30147 30.665 19.3913 GPRESSAVG: 6915000 -30.528 21.8104 -7.35801 21.5028 17.3356 30.9441 -7.8292 30.248 19.5378 TIMING: 6915000 CPU: 18242.3, 0.00257642/step Wall: 18242.3, 0.00257642/step, 2.20785 hours remaining, 208.527344 MB of memory in use. ENERGY: 6915000 639.9893 1901.3049 1815.6508 99.0641 -213158.0088 18410.1336 0.0000 0.0000 34467.7537 -155824.1126 298.3900 -190291.8663 -155720.0963 298.8224 91.5629 125.0070 562657.3393 2.0461 2.1151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6915000 WRITING COORDINATES TO RESTART FILE AT STEP 6915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6916000 9.17949 -195.672 -62.7095 -195.671 18.9089 -1.0644 -62.709 -1.06456 -383.088 GPRESSURE: 6916000 84.4304 -154.899 -44.9188 -176.033 26.671 -7.81862 -79.2168 45.6449 -361.979 PRESSAVG: 6916000 -5.6826 -15.5738 -25.7391 -15.5738 32.1365 4.38797 -25.7391 4.38798 -26.7871 GPRESSAVG: 6916000 -5.76424 -15.8854 -25.8798 -15.6389 32.3423 4.00865 -25.3271 4.59875 -26.8469 TIMING: 6916000 CPU: 18244.9, 0.00263639/step Wall: 18244.9, 0.00263639/step, 2.25851 hours remaining, 208.527344 MB of memory in use. ENERGY: 6916000 646.9859 1915.2066 1825.0560 114.8207 -212938.6700 18050.1141 0.0000 0.0000 34706.9909 -155679.4958 300.4611 -190386.4866 -155586.8820 299.3958 -118.3334 -83.6260 563124.1858 -0.1111 -0.0896 LDB: ============= START OF LOAD BALANCING ============== 18249 LDB: ============== END OF LOAD BALANCING =============== 18249 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18249 LDB: ============= START OF LOAD BALANCING ============== 18249.2 LDB: Largest compute 5785 load 0.025720 is 21.4% of average load 0.120408 LDB: Average compute 0.001364 is 1.1% of average load 0.120408 LDB: TIME 18249.2 LOAD: AVG 0.120408 MAX 0.166097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 18249.2 LOAD: AVG 0.120408 MAX 0.166097 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: TIME 18249.2 LOAD: AVG 0.120408 MAX 0.166097 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18249.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18249.2 PRESSURE: 6917000 -262.301 79.6291 56.2788 79.6301 14.3434 2.44351 56.2784 2.44318 -255.495 GPRESSURE: 6917000 -264.274 29.5959 49.1875 75.2637 56.1736 -21.6109 81.1965 14.705 -198.096 PRESSAVG: 6917000 -5.95289 -22.7767 6.60312 -22.7767 -2.85258 9.31837 6.60307 9.31839 -8.14587 GPRESSAVG: 6917000 -6.05782 -22.8302 6.74444 -22.8435 -2.86141 9.55182 6.18318 9.0847 -7.83398 TIMING: 6917000 CPU: 18247.6, 0.00263291/step Wall: 18247.6, 0.00263291/step, 2.25479 hours remaining, 210.644531 MB of memory in use. ENERGY: 6917000 598.8039 1887.8891 1841.6720 111.9899 -212934.8356 17949.2216 0.0000 0.0000 34631.6023 -155913.6569 299.8084 -190545.2591 -155812.8662 298.8612 -167.8175 -135.3987 561344.5397 -5.6504 -5.5844 PRESSURE: 6918000 323.116 54.0565 -224.872 54.0567 45.3429 68.9712 -224.872 68.9717 164.422 GPRESSURE: 6918000 399.14 48.3011 -199.825 90.1591 119.547 100.947 -178.605 87.1072 123.722 PRESSAVG: 6918000 48.4832 9.31015 20.5581 9.31014 -8.68082 -14.2242 20.558 -14.2242 -8.12671 GPRESSAVG: 6918000 48.4599 9.75097 20.2578 9.26981 -8.38833 -14.4421 21.0671 -13.975 -8.27197 TIMING: 6918000 CPU: 18250.1, 0.00258839/step Wall: 18250.1, 0.00258839/step, 2.21595 hours remaining, 210.644531 MB of memory in use. ENERGY: 6918000 623.8452 1803.4831 1850.1106 101.9118 -213617.1902 18620.5173 0.0000 0.0000 34481.1075 -156136.2146 298.5056 -190617.3221 -156039.3919 298.3454 177.6269 214.1364 562636.5750 10.5586 10.5999 PRESSURE: 6919000 -143.174 53.4959 -97.8976 53.4951 -273.874 77.2175 -97.8965 77.2179 107.478 GPRESSURE: 6919000 -100.544 -23.2715 -53.0534 9.80936 -212.569 173.074 -99.6566 121.908 111.051 PRESSAVG: 6919000 33.7873 -0.245257 -14.7182 -0.245193 1.8353 -6.62703 -14.7182 -6.627 -42.3934 GPRESSAVG: 6919000 33.9752 -0.90005 -14.1969 0.479726 1.56837 -6.77527 -14.8604 -6.83453 -42.3347 TIMING: 6919000 CPU: 18252.8, 0.00262141/step Wall: 18252.8, 0.00262141/step, 2.24349 hours remaining, 210.644531 MB of memory in use. ENERGY: 6919000 625.5615 1807.0253 1867.6922 102.8587 -213132.1006 18043.8990 0.0000 0.0000 34536.0215 -156149.0424 298.9810 -190685.0639 -156056.8207 297.7352 -103.1897 -67.3544 562584.2862 -2.2569 -2.2637 PRESSURE: 6920000 -80.6736 6.91324 -18.6811 6.91421 254.307 33.4763 -18.6808 33.4778 174.183 GPRESSURE: 6920000 -2.68932 86.2578 -33.2719 -34.048 298.144 76.2131 6.06947 24.9883 148.436 PRESSAVG: 6920000 -24.37 13.6669 -35.0871 13.6669 -8.75828 -30.6243 -35.0871 -30.6243 48.0016 GPRESSAVG: 6920000 -24.5751 13.6031 -35.3504 13.4751 -8.79423 -30.6853 -34.7834 -30.4556 48.2496 TIMING: 6920000 CPU: 18255.4, 0.00259252/step Wall: 18255.4, 0.00259252/step, 2.21804 hours remaining, 210.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6920000 643.5306 1907.2061 1798.7022 101.0553 -213873.5571 18578.6338 0.0000 0.0000 34386.5125 -156457.9166 297.6867 -190844.4291 -156363.3091 297.6753 115.9388 147.9633 562109.9818 4.9578 4.9601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6920000 WRITING COORDINATES TO RESTART FILE AT STEP 6920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18259.4 LDB: ============== END OF LOAD BALANCING =============== 18259.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18259.4 LDB: ============= START OF LOAD BALANCING ============== 18259.7 LDB: Largest compute 5785 load 0.024531 is 20.4% of average load 0.120398 LDB: Average compute 0.001363 is 1.1% of average load 0.120398 LDB: TIME 18259.7 LOAD: AVG 0.120398 MAX 0.168122 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.523 MB LDB: TIME 18259.7 LOAD: AVG 0.120398 MAX 0.168122 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.523 MB LDB: TIME 18259.7 LOAD: AVG 0.120398 MAX 0.168122 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.523 MB LDB: ============== END OF LOAD BALANCING =============== 18259.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18259.7 PRESSURE: 6921000 -164.917 -7.39027 -90.422 -7.3894 299.365 3.61002 -90.4217 3.60852 -10.108 GPRESSURE: 6921000 -132.114 59.6229 -37.4676 -103.199 313.468 137.565 -129.244 8.95761 42.7773 PRESSAVG: 6921000 -19.0047 5.90935 -30.3955 5.90934 25.7653 9.5225 -30.3955 9.52251 -17.9739 GPRESSAVG: 6921000 -19.0374 6.25694 -30.4406 5.31154 26.04 9.71941 -30.2885 9.8297 -18.1955 TIMING: 6921000 CPU: 18258, 0.00261403/step Wall: 18258, 0.00261403/step, 2.23572 hours remaining, 209.804688 MB of memory in use. ENERGY: 6921000 654.4363 1879.0257 1851.7451 106.3599 -213425.3031 18350.1857 0.0000 0.0000 34384.9487 -156198.6018 297.6731 -190583.5504 -156102.6113 297.5953 41.4467 74.7103 562339.6947 -3.7378 -3.7310 PRESSURE: 6922000 19.3041 75.4919 36.9209 75.4922 124.983 -188.644 36.9217 -188.643 115.73 GPRESSURE: 6922000 77.2572 91.8713 1.90464 50.7248 112.402 -168.824 51.5639 -103.407 170.615 PRESSAVG: 6922000 4.02604 20.7244 1.12364 20.7244 54.5247 1.0288 1.12369 1.02881 -45.8378 GPRESSAVG: 6922000 4.03935 21.0062 1.39715 20.9222 54.2939 0.628479 0.854039 1.03952 -45.4974 TIMING: 6922000 CPU: 18260.6, 0.0026569/step Wall: 18260.6, 0.0026569/step, 2.27165 hours remaining, 210.007812 MB of memory in use. ENERGY: 6922000 631.6507 1898.7348 1846.5034 106.2210 -212828.4861 18086.9833 0.0000 0.0000 34407.0416 -155851.3514 297.8644 -190258.3930 -155758.4765 298.5298 86.6724 120.0913 559522.5842 4.2376 4.2786 PRESSURE: 6923000 -100.902 50.6498 36.916 50.6494 -69.8503 -256.89 36.9168 -256.888 54.0381 GPRESSURE: 6923000 -31.2934 53.9555 -12.1191 -69.747 -86.3924 -270.217 82.8001 -229.217 99.1848 PRESSAVG: 6923000 12.273 -4.90276 -21.491 -4.90277 1.24218 19.8329 -21.491 19.8329 -22.1381 GPRESSAVG: 6923000 12.1069 -4.69203 -21.1785 -4.71401 1.31958 20.4225 -21.9104 19.8081 -22.1557 TIMING: 6923000 CPU: 18263.2, 0.00259251/step Wall: 18263.2, 0.00259251/step, 2.21588 hours remaining, 210.007812 MB of memory in use. ENERGY: 6923000 652.9034 1885.4220 1869.6413 101.3988 -212883.1430 18146.2625 0.0000 0.0000 34483.4889 -155744.0260 298.5262 -190227.5149 -155655.9764 298.6949 -38.9046 -6.1670 564198.3033 -2.8743 -2.9097 PRESSURE: 6924000 -243.336 46.5486 53.5269 46.5479 -1.16161 15.8399 53.5276 15.8392 -27.8995 GPRESSURE: 6924000 -138.827 1.01676 -18.8152 48.7719 62.6617 68.4846 82.9523 -5.18484 -99.0731 PRESSAVG: 6924000 42.5942 -5.75016 -19.4902 -5.75014 2.65098 -23.8881 -19.4901 -23.8882 -50.2046 GPRESSAVG: 6924000 42.3018 -6.27406 -19.8624 -5.59013 2.87036 -23.568 -18.9277 -23.9808 -50.2331 TIMING: 6924000 CPU: 18265.8, 0.00256484/step Wall: 18265.8, 0.00256484/step, 2.19152 hours remaining, 210.007812 MB of memory in use. ENERGY: 6924000 656.5932 1880.0650 1866.4407 106.1710 -213095.6256 18156.5466 0.0000 0.0000 34806.5936 -155623.2155 301.3234 -190429.8091 -155533.2204 299.0873 -90.7990 -58.4129 561990.3487 -1.6531 -1.6870 LDB: ============= START OF LOAD BALANCING ============== 18269.8 LDB: ============== END OF LOAD BALANCING =============== 18269.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18269.8 LDB: ============= START OF LOAD BALANCING ============== 18270.1 LDB: Largest compute 5785 load 0.024066 is 20.0% of average load 0.120358 LDB: Average compute 0.001362 is 1.1% of average load 0.120358 LDB: TIME 18270.1 LOAD: AVG 0.120358 MAX 0.169177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.289 MB LDB: TIME 18270.1 LOAD: AVG 0.120358 MAX 0.169177 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 18270.1 LOAD: AVG 0.120358 MAX 0.169177 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18270.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18270.1 PRESSURE: 6925000 -192.978 25.7816 -54.596 25.7806 16.7506 -101.327 -54.5971 -101.328 -233.475 GPRESSURE: 6925000 -136.044 -19.3409 -37.451 23.8288 -1.38985 -59.0863 -14.6648 -63.5775 -177.191 PRESSAVG: 6925000 -7.24887 10.3157 -8.09861 10.3157 -8.27933 4.61555 -8.09857 4.61553 -3.43132 GPRESSAVG: 6925000 -7.17738 11.2716 -7.90501 9.84973 -8.34696 4.6796 -8.23715 4.48289 -3.46655 TIMING: 6925000 CPU: 18268.4, 0.00261115/step Wall: 18268.4, 0.00261115/step, 2.23036 hours remaining, 209.156250 MB of memory in use. ENERGY: 6925000 641.5601 1880.7068 1833.2965 110.5317 -212735.8261 18099.5750 0.0000 0.0000 34674.7873 -155495.3688 300.1823 -190170.1561 -155392.8563 300.0626 -136.5674 -104.8750 564161.4224 -6.3198 -6.3303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6925000 WRITING COORDINATES TO RESTART FILE AT STEP 6925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6926000 -356.525 13.4593 -37.6346 13.4578 126.805 80.9143 -37.6346 80.914 -179.778 GPRESSURE: 6926000 -335.921 -64.8403 -94.6708 102.515 118.287 97.1722 -82.9405 67.5973 -103.922 PRESSAVG: 6926000 5.60312 -9.45451 20.923 -9.45453 -21.4368 20.1518 20.923 20.1519 34.6844 GPRESSAVG: 6926000 5.53977 -9.80598 20.967 -8.81764 -21.6448 20.0836 20.8638 20.3384 34.9955 TIMING: 6926000 CPU: 18271.1, 0.00272271/step Wall: 18271.1, 0.00272271/step, 2.32489 hours remaining, 209.156250 MB of memory in use. ENERGY: 6926000 658.4044 1849.1889 1816.8382 105.5925 -212736.4720 17939.0237 0.0000 0.0000 34714.3245 -155653.0999 300.5246 -190367.4244 -155561.8039 299.3253 -136.4992 -107.1852 563681.6334 6.2836 6.2968 PRESSURE: 6927000 -130.568 -113.766 -6.18995 -113.768 228.846 55.2412 -6.19023 55.2411 -280.009 GPRESSURE: 6927000 -59.3973 -88.5743 0.18646 -158.849 214.324 61.1708 -33.2757 26.8247 -229.826 PRESSAVG: 6927000 14.2235 -44.1464 -14.8826 -44.1464 27.3536 11.8137 -14.8827 11.8137 -14.8735 GPRESSAVG: 6927000 14.2158 -44.3211 -14.7536 -44.3801 27.3699 11.7229 -15.1366 11.7693 -14.8721 TIMING: 6927000 CPU: 18273.7, 0.00257968/step Wall: 18273.7, 0.00257968/step, 2.20204 hours remaining, 209.156250 MB of memory in use. ENERGY: 6927000 619.0121 1850.4495 1853.3734 125.2030 -212773.3945 18063.6626 0.0000 0.0000 34769.6120 -155492.0820 301.0032 -190261.6939 -155393.4016 299.9406 -60.5771 -24.9663 562188.0081 8.9012 8.9045 PRESSURE: 6928000 -277.023 -43.6965 -82.9664 -43.6975 5.73879 -94.7378 -82.9663 -94.7374 -94.3026 GPRESSURE: 6928000 -275.142 -85.9297 -21.762 32.7148 11.4294 -83.8553 -106.506 -52.7701 8.73995 PRESSAVG: 6928000 1.5401 1.53238 -29.5197 1.53236 21.2468 -31.5161 -29.5197 -31.5161 -15.8311 GPRESSAVG: 6928000 1.54189 1.51943 -29.4412 1.54577 20.9834 -31.532 -29.2693 -31.6609 -15.6591 TIMING: 6928000 CPU: 18276.3, 0.00257828/step Wall: 18276.3, 0.00257828/step, 2.20014 hours remaining, 209.156250 MB of memory in use. ENERGY: 6928000 658.9453 1843.4937 1848.1435 97.7269 -212699.4900 17943.3228 0.0000 0.0000 34579.2408 -155728.6171 299.3551 -190307.8579 -155641.1297 299.6130 -121.8622 -84.9907 563935.6775 2.3186 2.2887 LDB: ============= START OF LOAD BALANCING ============== 18280.3 LDB: ============== END OF LOAD BALANCING =============== 18280.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18280.3 LDB: ============= START OF LOAD BALANCING ============== 18280.6 LDB: Largest compute 5785 load 0.024283 is 20.2% of average load 0.120304 LDB: Average compute 0.001359 is 1.1% of average load 0.120304 LDB: TIME 18280.6 LOAD: AVG 0.120304 MAX 0.166432 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.25 MB LDB: TIME 18280.6 LOAD: AVG 0.120304 MAX 0.166432 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.25 MB LDB: TIME 18280.6 LOAD: AVG 0.120304 MAX 0.166432 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.25 MB LDB: ============== END OF LOAD BALANCING =============== 18280.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18280.6 PRESSURE: 6929000 130.106 66.2936 59.5277 66.2936 291.02 -57.9148 59.5268 -57.9155 262.966 GPRESSURE: 6929000 189.789 117.906 27.0099 66.2463 288.022 9.05544 81.0793 -40.0577 294.074 PRESSAVG: 6929000 10.3787 0.0438197 4.47702 0.0437939 -4.6843 -4.80177 4.47702 -4.80179 -3.97578 GPRESSAVG: 6929000 10.3332 0.179642 4.14693 -0.454807 -4.43868 -4.97968 4.73252 -4.72979 -4.07846 TIMING: 6929000 CPU: 18278.9, 0.00259848/step Wall: 18278.9, 0.00259848/step, 2.21665 hours remaining, 208.179688 MB of memory in use. ENERGY: 6929000 640.4530 1863.2151 1833.5755 109.7160 -213597.6975 18655.2027 0.0000 0.0000 34539.2085 -155956.3268 299.0086 -190495.5353 -155864.2075 299.1279 228.0310 257.2951 562171.0921 0.5729 0.6054 PRESSURE: 6930000 3.11115 172.565 30.6845 172.564 -180.659 24.5945 30.684 24.5955 126.212 GPRESSURE: 6930000 -17.0995 210.385 59.8302 170.44 -106.301 26.0712 43.5516 -35.6008 166.843 PRESSAVG: 6930000 11.3345 0.714095 -22.7968 0.714055 -11.0679 -13.0018 -22.7968 -13.0018 11.112 GPRESSAVG: 6930000 11.2865 0.786241 -22.4569 0.987541 -11.1003 -13.2745 -22.9471 -13.3298 11.2941 TIMING: 6930000 CPU: 18281.5, 0.00259229/step Wall: 18281.5, 0.00259229/step, 2.21065 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6930000 633.8624 1910.9233 1846.6149 103.9056 -212921.7817 18299.8611 0.0000 0.0000 34625.2325 -155501.3820 299.7533 -190126.6145 -155405.6267 299.6554 -17.1121 14.4810 563819.2764 3.7929 3.8268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6930000 WRITING VELOCITIES TO RESTART FILE AT STEP 6930000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6930000 WRITING COORDINATES TO RESTART FILE AT STEP 6930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6931000 -20.2811 9.58349 72.062 9.58224 78.2775 -105.602 72.0612 -105.602 15.9189 GPRESSURE: 6931000 -29.0788 50.3623 13.9087 -63.5107 116.316 -190.723 60.5331 -129.441 87.0052 PRESSAVG: 6931000 -16.8754 -22.5353 7.22369 -22.5353 12.0673 17.2886 7.22369 17.2885 5.9158 GPRESSAVG: 6931000 -16.6751 -23.0222 7.29993 -22.6355 12.0251 17.6746 7.13034 17.4652 5.51662 TIMING: 6931000 CPU: 18285.9, 0.00446209/step Wall: 18285.9, 0.00446209/step, 3.80393 hours remaining, 208.382812 MB of memory in use. ENERGY: 6931000 613.3195 1935.2673 1861.6475 109.5812 -212878.3500 18252.4674 0.0000 0.0000 34852.8467 -155253.2203 301.7238 -190106.0670 -155164.8888 300.3242 24.6384 58.0807 561195.9780 0.3692 0.2889 PRESSURE: 6932000 -213.538 -68.1278 -148.331 -68.1269 -154.674 109.288 -148.332 109.288 -142.132 GPRESSURE: 6932000 -202.074 -82.0848 -194.973 -99.5005 -107.493 58.2476 -80.6317 164.722 -99.6835 PRESSAVG: 6932000 -3.21937 -0.654678 45.4351 -0.654675 21.2651 17.4611 45.4351 17.4611 -21.472 GPRESSAVG: 6932000 -3.38343 -0.484779 45.1894 -0.651575 21.2038 17.6351 45.1488 17.304 -21.3204 TIMING: 6932000 CPU: 18288.5, 0.00257694/step Wall: 18288.5, 0.00257694/step, 2.19613 hours remaining, 208.382812 MB of memory in use. ENERGY: 6932000 665.4655 1856.6526 1826.9092 102.9271 -212307.5064 17928.7831 0.0000 0.0000 34457.8651 -155468.9039 298.3044 -189926.7691 -155365.2070 300.2531 -170.1146 -136.4170 563272.1618 -1.1421 -1.1667 LDB: ============= START OF LOAD BALANCING ============== 18292.5 LDB: ============== END OF LOAD BALANCING =============== 18292.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18292.5 LDB: ============= START OF LOAD BALANCING ============== 18292.8 LDB: Largest compute 5785 load 0.025671 is 21.3% of average load 0.120368 LDB: Average compute 0.001362 is 1.1% of average load 0.120368 LDB: TIME 18292.8 LOAD: AVG 0.120368 MAX 0.166447 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.691 MB LDB: TIME 18292.8 LOAD: AVG 0.120368 MAX 0.166447 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.895 MB LDB: TIME 18292.8 LOAD: AVG 0.120368 MAX 0.166447 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.895 MB LDB: ============== END OF LOAD BALANCING =============== 18292.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18292.8 PRESSURE: 6933000 -148.224 55.8642 -105.496 55.8641 -97.7371 -10.1861 -105.496 -10.1856 -317.746 GPRESSURE: 6933000 -161.167 106.966 -177.574 0.971397 -5.42563 18.8665 -96.2735 -59.1214 -289.433 PRESSAVG: 6933000 34.1438 3.84043 3.91115 3.84039 -25.8622 4.57563 3.91117 4.57565 5.89914 GPRESSAVG: 6933000 34.063 4.09772 3.89845 3.39154 -25.7357 4.5658 4.39908 4.92383 6.00452 TIMING: 6933000 CPU: 18291.1, 0.00263039/step Wall: 18291.1, 0.00263039/step, 2.24094 hours remaining, 208.750000 MB of memory in use. ENERGY: 6933000 619.8343 1914.6640 1836.9591 109.7661 -212859.9492 17848.3543 0.0000 0.0000 35005.2818 -155525.0896 303.0434 -190530.3714 -155430.8421 300.4421 -187.9023 -152.0088 561612.7317 4.7269 4.7773 PRESSURE: 6934000 -139.25 129.275 -146.264 129.275 -23.411 110.634 -146.263 110.634 94.9779 GPRESSURE: 6934000 -55.3212 88.8647 -200.687 88.375 -77.0069 152.415 -102.611 100.994 174.194 PRESSAVG: 6934000 10.1529 -7.49821 -21.471 -7.49822 -9.15943 -3.01198 -21.4711 -3.01198 -11.4504 GPRESSAVG: 6934000 10.1472 -7.33214 -21.0447 -7.3261 -9.26071 -3.10389 -21.788 -3.0823 -11.4307 TIMING: 6934000 CPU: 18293.7, 0.0025829/step Wall: 18293.7, 0.0025829/step, 2.19977 hours remaining, 208.894531 MB of memory in use. ENERGY: 6934000 645.5636 1919.1768 1835.0049 101.5857 -213077.7365 18256.3063 0.0000 0.0000 34649.9944 -155670.1049 299.9677 -190320.0993 -155572.5344 300.0123 -22.5610 13.9552 563259.9743 -3.4856 -3.5147 PRESSURE: 6935000 135.136 -1.15105 71.9687 -1.15133 142.36 5.04422 71.9684 5.04291 93.3606 GPRESSURE: 6935000 154.771 -3.7286 57.9013 46.8215 187.206 84.477 56.4494 10.2114 113.89 PRESSAVG: 6935000 5.61109 2.8238 -15.5724 2.82379 0.652673 -25.5227 -15.5724 -25.5227 1.64951 GPRESSAVG: 6935000 5.8289 2.46601 -15.493 3.00803 0.470623 -25.6001 -15.3613 -25.3615 1.65896 TIMING: 6935000 CPU: 18296.3, 0.0025801/step Wall: 18296.3, 0.0025801/step, 2.19667 hours remaining, 208.894531 MB of memory in use. ENERGY: 6935000 627.3049 1853.3728 1859.2427 104.2502 -213311.7842 18425.2157 0.0000 0.0000 34502.9659 -155939.4318 298.6948 -190442.3977 -155850.9807 298.8435 123.6189 151.9559 561827.3065 2.6378 2.6528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6935000 WRITING COORDINATES TO RESTART FILE AT STEP 6935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6936000 35.0662 209.978 229.95 209.978 103.777 -61.1831 229.949 -61.1829 124.512 GPRESSURE: 6936000 123.463 236.245 230.755 75.267 74.5807 -67.0229 213.851 -91.6776 168.331 PRESSAVG: 6936000 -15.615 15.3479 5.9173 15.3478 -8.31291 -3.7006 5.9173 -3.70057 32.3029 GPRESSAVG: 6936000 -15.4661 15.5809 5.92591 14.7717 -8.43418 -3.76004 6.26715 -4.01724 32.1846 TIMING: 6936000 CPU: 18298.9, 0.0026107/step Wall: 18298.9, 0.0026107/step, 2.22199 hours remaining, 208.894531 MB of memory in use. ENERGY: 6936000 625.7623 1835.8329 1844.6774 110.3933 -212690.1958 18301.8855 0.0000 0.0000 34496.4690 -155475.1755 298.6386 -189971.6444 -155372.5720 299.0670 87.7850 122.1249 563722.0264 2.7917 2.7614 LDB: ============= START OF LOAD BALANCING ============== 18302.9 LDB: ============== END OF LOAD BALANCING =============== 18302.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18302.9 LDB: ============= START OF LOAD BALANCING ============== 18303.2 LDB: Largest compute 5785 load 0.026334 is 21.9% of average load 0.120416 LDB: Average compute 0.001362 is 1.1% of average load 0.120416 LDB: TIME 18303.2 LOAD: AVG 0.120416 MAX 0.165829 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.691 MB LDB: TIME 18303.2 LOAD: AVG 0.120416 MAX 0.165829 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: TIME 18303.2 LOAD: AVG 0.120416 MAX 0.165829 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: ============== END OF LOAD BALANCING =============== 18303.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18303.2 PRESSURE: 6937000 -140.79 57.0522 -106.31 57.0511 79.5848 44.5459 -106.31 44.5456 -51.2936 GPRESSURE: 6937000 -76.8764 68.0487 -72.9425 134.968 133.805 31.2138 -122.634 100.877 -55.909 PRESSAVG: 6937000 -10.2019 -1.42442 8.32021 -1.42439 20.7753 3.36631 8.32022 3.36626 9.93985 GPRESSAVG: 6937000 -10.1994 -1.22698 8.31998 -1.12415 20.8019 3.16787 8.50864 3.60718 9.68261 TIMING: 6937000 CPU: 18301.5, 0.0025932/step Wall: 18301.5, 0.0025932/step, 2.20638 hours remaining, 209.925781 MB of memory in use. ENERGY: 6937000 636.3073 1887.4666 1856.2151 97.1403 -212824.6115 18069.7121 0.0000 0.0000 34564.5110 -155713.2590 299.2276 -190277.7700 -155616.4504 299.1668 -37.4997 0.3399 562281.1436 6.8377 6.7617 PRESSURE: 6938000 -17.8528 79.0911 13.68 79.0902 -26.2178 91.726 13.681 91.7252 -6.57751 GPRESSURE: 6938000 34.8963 121.871 31.0533 56.4978 -38.6741 60.6305 128.432 146.206 47.9912 PRESSAVG: 6938000 -26.4661 -0.445871 6.08386 -0.445897 46.8218 22.9589 6.08382 22.9589 -9.5674 GPRESSAVG: 6938000 -26.7056 -0.318991 6.23876 -0.33341 46.7252 22.883 5.82099 22.8142 -9.4974 TIMING: 6938000 CPU: 18304.1, 0.00257746/step Wall: 18304.1, 0.00257746/step, 2.19227 hours remaining, 209.925781 MB of memory in use. ENERGY: 6938000 653.1903 1911.0098 1849.7558 112.4122 -212704.9495 18165.8625 0.0000 0.0000 34362.8080 -155649.9110 297.4815 -190012.7189 -155559.2471 298.8267 -16.8827 14.7378 563268.7559 3.5961 3.5074 PRESSURE: 6939000 -56.8805 9.68472 -102.712 9.68434 96.6884 37.6811 -102.713 37.6806 87.634 GPRESSURE: 6939000 -42.1012 35.8559 -53.0153 -31.6578 148.942 8.39179 13.3535 44.2563 118.405 PRESSAVG: 6939000 -27.4177 1.9366 -15.2367 1.93659 2.41602 -2.03746 -15.2367 -2.03747 20.7205 GPRESSAVG: 6939000 -27.2938 1.70154 -15.7288 1.77743 2.46652 -1.61598 -15.1049 -1.75523 20.6172 TIMING: 6939000 CPU: 18306.7, 0.00258086/step Wall: 18306.7, 0.00258086/step, 2.19445 hours remaining, 210.175781 MB of memory in use. ENERGY: 6939000 626.5913 1869.2951 1847.2318 108.6908 -212689.0056 18259.3099 0.0000 0.0000 34289.9166 -155687.9701 296.8504 -189977.8866 -155595.4257 299.2145 42.4806 75.0819 563932.3867 -1.4271 -1.4034 PRESSURE: 6940000 -422.579 -78.3728 -12.6076 -78.3733 317.171 192.104 -12.6069 192.104 -143.584 GPRESSURE: 6940000 -358.098 -74.9696 -98.0007 -93.6206 324.429 178.059 -4.60468 107.746 -124.394 PRESSAVG: 6940000 -2.80251 18.4379 16.082 18.4379 0.123131 0.398661 16.082 0.398602 2.05876 GPRESSAVG: 6940000 -2.93488 18.406 15.9035 18.5961 0.0495877 0.367201 16.1044 -0.124 1.97521 TIMING: 6940000 CPU: 18309.4, 0.00269144/step Wall: 18309.4, 0.00269144/step, 2.28772 hours remaining, 210.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6940000 602.0324 1885.1848 1836.5091 115.5118 -212432.1101 17776.4796 0.0000 0.0000 34402.8627 -155813.5297 297.8282 -190216.3924 -155719.6051 298.9031 -82.9972 -52.6880 561991.7022 -0.2069 -0.3034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6940000 WRITING COORDINATES TO RESTART FILE AT STEP 6940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18313.5 LDB: ============== END OF LOAD BALANCING =============== 18313.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18313.5 LDB: ============= START OF LOAD BALANCING ============== 18313.7 LDB: Largest compute 5785 load 0.024691 is 20.5% of average load 0.120498 LDB: Average compute 0.001358 is 1.1% of average load 0.120498 LDB: TIME 18313.7 LOAD: AVG 0.120498 MAX 0.164533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.773 MB LDB: TIME 18313.7 LOAD: AVG 0.120498 MAX 0.164533 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.977 MB LDB: TIME 18313.7 LOAD: AVG 0.120498 MAX 0.164533 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18313.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18313.8 PRESSURE: 6941000 -38.8571 -101.258 40.4502 -101.258 -80.7207 24.0726 40.4494 24.0729 -150.75 GPRESSURE: 6941000 0.645332 -35.8144 34.6185 -104.801 -65.3334 51.1584 53.374 -9.9064 -108.944 PRESSAVG: 6941000 13.437 0.6052 -2.10438 0.605175 15.0897 15.5829 -2.10433 15.5828 -22.9229 GPRESSAVG: 6941000 13.653 0.53952 -1.51701 0.765842 15.0202 15.5791 -2.32837 15.6398 -22.9762 TIMING: 6941000 CPU: 18312.1, 0.00271807/step Wall: 18312.1, 0.00271807/step, 2.3096 hours remaining, 208.937500 MB of memory in use. ENERGY: 6941000 631.9134 1922.9238 1836.6399 108.0319 -213091.7108 18114.3379 0.0000 0.0000 34511.2162 -155966.6478 298.7663 -190477.8639 -155873.2419 298.5913 -90.1094 -57.8773 563142.1311 1.8679 1.8990 PRESSURE: 6942000 -87.9191 -48.3562 -61.5064 -48.357 -313.975 -112.681 -61.5061 -112.681 -2.48968 GPRESSURE: 6942000 -46.0708 -63.0356 -3.45784 -89.8495 -248.968 -68.6907 -26.3438 -124.09 -8.16391 PRESSAVG: 6942000 34.0366 7.84419 0.66579 7.8442 -7.36028 -40.3273 0.665776 -40.3272 -22.7665 GPRESSAVG: 6942000 34.1346 8.06942 0.00967524 7.61678 -7.41434 -40.7284 0.885929 -39.8963 -22.947 TIMING: 6942000 CPU: 18314.6, 0.00257275/step Wall: 18314.6, 0.00257275/step, 2.18541 hours remaining, 209.140625 MB of memory in use. ENERGY: 6942000 628.3457 1913.4646 1822.3385 116.7038 -212941.3259 17848.8897 0.0000 0.0000 34537.0824 -156074.5013 298.9902 -190611.5837 -155979.7559 298.4820 -134.7946 -101.0676 561010.1432 1.3033 1.2578 PRESSURE: 6943000 -44.4168 -71.759 -25.501 -71.7578 -79.8381 16.4922 -25.5013 16.4925 173.758 GPRESSURE: 6943000 3.11583 -136.868 -20.5007 -54.3195 -31.971 73.548 26.2621 -8.89258 182.254 PRESSAVG: 6943000 -6.73177 9.30203 1.24942 9.30203 36.5728 0.682364 1.24941 0.682333 -21.8802 GPRESSAVG: 6943000 -7.16596 9.45721 1.83715 9.83668 36.5879 1.08893 1.12301 0.777305 -21.6151 TIMING: 6943000 CPU: 18317.3, 0.00262161/step Wall: 18317.3, 0.00262161/step, 2.22618 hours remaining, 209.140625 MB of memory in use. ENERGY: 6943000 617.9560 1862.3050 1831.3078 105.4552 -213198.5537 18169.3252 0.0000 0.0000 34252.3464 -156359.8581 296.5252 -190612.2045 -156257.7252 297.5158 16.5012 51.1330 559877.8292 2.6536 2.6023 PRESSURE: 6944000 -112.637 118.866 7.11037 118.865 -93.2314 -13.9169 7.1113 -13.9165 129.464 GPRESSURE: 6944000 -14.8352 25.9726 7.23662 122.709 -58.9317 23.9964 -7.99252 -27.728 110.326 PRESSAVG: 6944000 5.10075 1.37964 2.97825 1.37968 -21.077 -5.55133 2.97825 -5.55132 0.966889 GPRESSAVG: 6944000 5.23494 1.12808 3.05025 1.06083 -20.975 -5.76491 2.45099 -5.6021 0.836121 TIMING: 6944000 CPU: 18319.8, 0.00256673/step Wall: 18319.8, 0.00256673/step, 2.17887 hours remaining, 209.140625 MB of memory in use. ENERGY: 6944000 624.5128 1975.1274 1820.2950 108.8001 -213320.4291 18127.5510 0.0000 0.0000 34542.1992 -156121.9435 299.0345 -190664.1427 -156028.5894 297.1801 -25.4682 12.1862 560220.7271 -5.0031 -4.9680 LDB: ============= START OF LOAD BALANCING ============== 18323.9 LDB: ============== END OF LOAD BALANCING =============== 18323.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18323.9 LDB: ============= START OF LOAD BALANCING ============== 18324.1 LDB: Largest compute 5785 load 0.024191 is 20.1% of average load 0.120467 LDB: Average compute 0.001359 is 1.1% of average load 0.120467 LDB: TIME 18324.1 LOAD: AVG 0.120467 MAX 0.16701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.965 MB LDB: TIME 18324.1 LOAD: AVG 0.120467 MAX 0.16701 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 18324.1 LOAD: AVG 0.120467 MAX 0.16701 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 18324.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18324.1 PRESSURE: 6945000 85.9678 -239.739 -215.939 -239.738 -70.0339 -177.471 -215.94 -177.472 -127.047 GPRESSURE: 6945000 104.191 -227.508 -156.308 -286.143 11.4377 -144.568 -196.492 -204.138 -128.223 PRESSAVG: 6945000 -3.82109 -54.0451 9.25074 -54.0451 -3.42712 25.66 9.2507 25.66 3.91534 GPRESSAVG: 6945000 -3.77908 -54.2151 8.91103 -53.8713 -3.49681 25.8581 9.91685 25.5068 3.93777 TIMING: 6945000 CPU: 18322.4, 0.00259099/step Wall: 18322.4, 0.00259099/step, 2.19874 hours remaining, 210.378906 MB of memory in use. ENERGY: 6945000 671.3349 1874.8585 1821.2069 103.7793 -212942.6041 18069.1806 0.0000 0.0000 34580.7594 -155821.4846 299.3683 -190402.2440 -155728.1051 298.4405 -37.0376 -4.1980 561576.1250 -1.1110 -1.1127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6945000 WRITING COORDINATES TO RESTART FILE AT STEP 6945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6946000 12.1776 -95.0532 -86.463 -95.0518 -173.039 78.9644 -86.4639 78.9657 -178.096 GPRESSURE: 6946000 43.416 -54.484 -94.3562 -113.837 -146.373 102.782 -70.0472 52.7047 -136.282 PRESSAVG: 6946000 18.0612 7.88728 9.05383 7.88726 -3.01363 8.87192 9.05384 8.87185 3.04636 GPRESSAVG: 6946000 18.2307 8.3423 8.9802 7.5913 -3.27961 9.28389 9.27403 8.42129 3.32163 TIMING: 6946000 CPU: 18325, 0.00260494/step Wall: 18325, 0.00260494/step, 2.20986 hours remaining, 210.582031 MB of memory in use. ENERGY: 6946000 624.1498 1891.1877 1841.1480 118.7099 -212664.0700 17918.6236 0.0000 0.0000 34641.2249 -155629.0260 299.8917 -190270.2509 -155535.1954 299.0880 -112.9858 -79.7461 562565.4111 6.0313 6.0909 PRESSURE: 6947000 100.751 37.3699 -22.4034 37.3703 -10.0376 -157.999 -22.4034 -157.998 -102.732 GPRESSURE: 6947000 180.328 5.66196 -14.1844 34.9014 10.056 -185.209 -67.6399 -94.7689 -109.841 PRESSAVG: 6947000 -25.2326 36.4169 -0.131532 36.4169 30.0719 3.45403 -0.13149 3.45404 -8.93946 GPRESSAVG: 6947000 -25.1976 36.2569 -0.224131 36.3848 30.0269 2.74858 0.00214875 4.30818 -8.87324 TIMING: 6947000 CPU: 18327.6, 0.00258707/step Wall: 18327.6, 0.00258707/step, 2.19398 hours remaining, 210.582031 MB of memory in use. ENERGY: 6947000 590.3437 1906.1357 1844.2636 98.9222 -212746.1730 18107.3271 0.0000 0.0000 34361.5284 -155837.6523 297.4704 -190199.1807 -155746.6184 299.2004 -4.0061 26.8478 562832.7633 -1.3667 -1.3480 PRESSURE: 6948000 -79.8436 43.9018 -9.68061 43.9004 -144.321 -25.7486 -9.6813 -25.7481 85.9036 GPRESSURE: 6948000 -79.3669 9.76387 1.34445 40.5634 -91.9409 -106.165 -66.7771 9.31299 118.243 PRESSAVG: 6948000 10.8817 23.1412 3.87754 23.1411 -32.53 0.299853 3.87752 0.299875 12.3263 GPRESSAVG: 6948000 10.7618 23.2161 3.90621 23.0057 -32.6392 0.338935 3.04606 0.0686129 12.3977 TIMING: 6948000 CPU: 18330.2, 0.00257486/step Wall: 18330.2, 0.00257486/step, 2.18291 hours remaining, 210.582031 MB of memory in use. ENERGY: 6948000 637.4780 1915.0254 1828.3167 95.1731 -213075.8051 18301.7274 0.0000 0.0000 34307.2382 -155990.8463 297.0004 -190298.0846 -155894.7713 298.3250 -46.0869 -17.6883 564705.4148 -3.1073 -3.1599 LDB: ============= START OF LOAD BALANCING ============== 18334.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18334.2 LDB: =============== DONE WITH MIGRATION ================ 18334.2 LDB: ============= START OF LOAD BALANCING ============== 18334.5 LDB: Largest compute 5785 load 0.024721 is 20.5% of average load 0.120361 LDB: Average compute 0.001363 is 1.1% of average load 0.120361 LDB: TIME 18334.5 LOAD: AVG 0.120361 MAX 0.165711 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.742 MB LDB: TIME 18334.5 LOAD: AVG 0.120361 MAX 0.165711 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: TIME 18334.5 LOAD: AVG 0.120361 MAX 0.165711 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18334.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18334.5 PRESSURE: 6949000 29.7703 -21.6106 -23.4215 -21.6117 64.2696 -86.2028 -23.4206 -86.2019 -34.9551 GPRESSURE: 6949000 79.7775 25.8266 -3.63444 -21.0537 84.7507 -49.2316 43.6667 -77.0581 -5.83642 PRESSAVG: 6949000 0.771354 -11.5828 22.5751 -11.5828 6.37789 -9.35261 22.5751 -9.35259 -9.88319 GPRESSAVG: 6949000 0.696896 -11.237 22.776 -11.3358 6.5033 -9.39936 22.9867 -9.14488 -9.78713 TIMING: 6949000 CPU: 18332.8, 0.0025875/step Wall: 18332.8, 0.0025875/step, 2.1929 hours remaining, 209.796875 MB of memory in use. ENERGY: 6949000 643.9665 1893.4428 1828.8470 95.9381 -213244.6404 18151.7185 0.0000 0.0000 34308.6426 -156322.0849 297.0126 -190630.7275 -156223.3332 298.1244 19.6949 52.8973 561495.0679 -0.9113 -0.8623 PRESSURE: 6950000 -215.928 28.8933 -67.804 28.8941 -88.0476 -78.2023 -67.8033 -78.2025 51.7792 GPRESSURE: 6950000 -222.023 67.4491 42.7455 17.4413 -82.4559 -179.444 -125.807 -15.4211 164.058 PRESSAVG: 6950000 18.2452 -25.7943 23.3329 -25.7943 -26.1967 -14.1716 23.3329 -14.1716 12.3631 GPRESSAVG: 6950000 18.4308 -25.9686 22.897 -25.7455 -26.3247 -14.1329 23.7523 -14.1327 12.1268 TIMING: 6950000 CPU: 18335.4, 0.00257265/step Wall: 18335.4, 0.00257265/step, 2.17961 hours remaining, 209.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6950000 638.3060 1925.5747 1804.6136 110.8119 -213350.5970 18256.4779 0.0000 0.0000 34371.5802 -156243.2326 297.5574 -190614.8129 -156154.6136 298.1469 -84.0654 -46.8070 562017.2991 1.4705 1.4110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6950000 WRITING COORDINATES TO RESTART FILE AT STEP 6950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6951000 -119.323 -34.0416 79.7947 -34.042 12.0222 114.522 79.7949 114.524 2.11696 GPRESSURE: 6951000 -133.424 57.5455 -8.71011 -151.633 69.3721 14.3475 102.531 155.977 63.5659 PRESSAVG: 6951000 -35.6505 -8.28778 -7.67215 -8.28776 -12.4509 -16.7285 -7.67214 -16.7285 32.5514 GPRESSAVG: 6951000 -36.1159 -8.62606 -7.45114 -8.43024 -12.4255 -16.4652 -7.98429 -16.9346 32.8792 TIMING: 6951000 CPU: 18338.3, 0.00294028/step Wall: 18338.3, 0.00294028/step, 2.49025 hours remaining, 209.796875 MB of memory in use. ENERGY: 6951000 628.9021 1882.4675 1803.9907 90.3621 -213548.7562 18327.4259 0.0000 0.0000 34615.0861 -156200.5217 299.6655 -190815.6079 -156114.1922 297.7922 -35.0611 -0.1622 562114.8674 -5.1833 -5.2207 PRESSURE: 6952000 -16.9423 27.7446 -65.3246 27.7454 37.0222 -23.8558 -65.3247 -23.8565 217.668 GPRESSURE: 6952000 81.6759 87.525 -82.8143 -4.38243 24.2618 -25.6153 -103.492 16.8377 223.793 PRESSAVG: 6952000 36.9365 0.889441 -4.57142 0.889455 -20.9669 -32.7478 -4.57142 -32.7477 -12.5003 GPRESSAVG: 6952000 37.0689 0.901788 -4.88394 0.823653 -21.062 -32.5195 -4.69914 -32.7067 -12.4581 TIMING: 6952000 CPU: 18340.9, 0.00256758/step Wall: 18340.9, 0.00256758/step, 2.17388 hours remaining, 209.796875 MB of memory in use. ENERGY: 6952000 631.9974 1869.5082 1804.8799 103.0608 -213038.0575 18250.1862 0.0000 0.0000 34456.0181 -155922.4068 298.2884 -190378.4249 -155820.4072 298.2247 79.2493 109.9102 562178.4348 1.1564 1.1829 LDB: ============= START OF LOAD BALANCING ============== 18344.9 LDB: ============== END OF LOAD BALANCING =============== 18344.9 LDB: =============== DONE WITH MIGRATION ================ 18344.9 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18345.1 LDB: Largest compute 5785 load 0.023225 is 19.3% of average load 0.120381 LDB: Average compute 0.001353 is 1.1% of average load 0.120381 LDB: TIME 18345.2 LOAD: AVG 0.120381 MAX 0.167297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.527 MB LDB: TIME 18345.2 LOAD: AVG 0.120381 MAX 0.167297 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 18345.2 LOAD: AVG 0.120381 MAX 0.167297 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18345.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18345.2 PRESSURE: 6953000 -86.1074 28.3484 -82.2515 28.3492 -163.761 -8.20481 -82.2516 -8.20399 37.8198 GPRESSURE: 6953000 -86.3342 -11.9765 -125.439 -11.4492 -108.76 -11.7812 -71.9048 -47.6579 74.4509 PRESSAVG: 6953000 7.66654 -19.3609 -2.17999 -19.3609 -25.1636 -19.2711 -2.17997 -19.2712 9.87614 GPRESSAVG: 6953000 7.57237 -19.0382 -1.94129 -19.2786 -25.2111 -19.3649 -2.3665 -19.4886 9.8739 TIMING: 6953000 CPU: 18343.4, 0.00258541/step Wall: 18343.4, 0.00258541/step, 2.18827 hours remaining, 209.550781 MB of memory in use. ENERGY: 6953000 608.5119 1884.4684 1817.2273 100.5604 -213027.5227 18179.5289 0.0000 0.0000 34338.9866 -156098.2392 297.2752 -190437.2258 -156005.2782 298.3074 -70.6829 -40.2146 561869.0411 -2.5403 -2.5883 PRESSURE: 6954000 132.033 -37.0863 -5.3343 -37.0873 -310.555 46.1119 -5.33474 46.1115 109.13 GPRESSURE: 6954000 173.446 -69.2812 -53.0324 36.3098 -275.262 39.5252 26.8023 120.05 128.114 PRESSAVG: 6954000 -4.27235 2.10341 -5.65682 2.10338 4.85757 -10.2374 -5.65681 -10.2374 20.1656 GPRESSAVG: 6954000 -4.24777 2.09721 -6.09624 2.24346 4.82918 -10.4761 -5.55015 -9.9922 20.1456 TIMING: 6954000 CPU: 18346, 0.00256576/step Wall: 18346, 0.00256576/step, 2.17092 hours remaining, 209.753906 MB of memory in use. ENERGY: 6954000 634.1684 1851.5231 1843.7358 108.3087 -213018.2826 18279.6723 0.0000 0.0000 34475.9659 -155824.9083 298.4611 -190300.8742 -155735.8903 298.7874 -23.1307 8.7658 561499.1663 6.9169 6.9090 PRESSURE: 6955000 -60.5797 -67.4834 -40.1765 -67.4852 170.566 23.8739 -40.1786 23.8738 -84.8044 GPRESSURE: 6955000 -26.4106 -47.6834 -11.3147 -72.9539 172.686 80.8865 1.1158 62.8026 -18.2813 PRESSAVG: 6955000 7.9773 -15.2908 -3.49037 -15.2908 -5.69936 -32.736 -3.49039 -32.736 -13.6092 GPRESSAVG: 6955000 7.91253 -14.9197 -3.07626 -15.8077 -5.64418 -32.652 -3.9252 -32.8577 -13.3977 TIMING: 6955000 CPU: 18348.6, 0.00257148/step Wall: 18348.6, 0.00257148/step, 2.17504 hours remaining, 209.753906 MB of memory in use. ENERGY: 6955000 624.8945 1907.0617 1823.1833 113.9849 -213114.8796 18220.4568 0.0000 0.0000 34579.9831 -155845.3154 299.3616 -190425.2985 -155746.8506 298.8912 8.3939 42.6646 560343.3676 -3.7771 -3.7098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6955000 WRITING COORDINATES TO RESTART FILE AT STEP 6955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6956000 197.231 22.4463 42.8211 22.4482 64.2232 -88.8948 42.8223 -88.8949 10.8461 GPRESSURE: 6956000 192.785 40.3488 -53.3298 34.6658 150.538 -25.0834 175.138 -58.8862 26.8681 PRESSAVG: 6956000 28.7749 0.785 3.31581 0.78501 20.6047 22.2603 3.31578 22.2603 -41.5178 GPRESSAVG: 6956000 28.9179 0.752159 3.0028 1.11417 20.7618 22.399 3.74167 21.9298 -41.721 TIMING: 6956000 CPU: 18351.7, 0.0031622/step Wall: 18351.7, 0.0031622/step, 2.67382 hours remaining, 209.753906 MB of memory in use. ENERGY: 6956000 639.4157 1859.9219 1828.1477 100.6317 -212954.7336 18133.5872 0.0000 0.0000 34751.1087 -155641.9207 300.8430 -190393.0295 -155548.0211 299.3110 90.7668 123.3968 561863.5585 2.6206 2.6529 LDB: ============= START OF LOAD BALANCING ============== 18355.8 LDB: ============== END OF LOAD BALANCING =============== 18355.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18355.8 LDB: ============= START OF LOAD BALANCING ============== 18356 LDB: Largest compute 5785 load 0.023343 is 19.4% of average load 0.120354 LDB: Average compute 0.001358 is 1.1% of average load 0.120354 LDB: TIME 18356 LOAD: AVG 0.120354 MAX 0.165445 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.227 MB LDB: TIME 18356 LOAD: AVG 0.120354 MAX 0.165445 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 18356 LOAD: AVG 0.120354 MAX 0.165445 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18356 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18356 PRESSURE: 6957000 200.053 71.57 43.3857 71.5704 185.884 -57.6172 43.3848 -57.6173 38.0486 GPRESSURE: 6957000 251.133 129.518 29.021 47.3057 203.719 -143.762 -17.5842 -21.7612 61.8509 PRESSAVG: 6957000 -2.65516 13.6152 46.5843 13.6152 14.357 7.92974 46.5843 7.92979 -3.4027 GPRESSAVG: 6957000 -2.84796 13.5532 46.8192 13.5157 14.4699 7.30864 46.4222 8.44879 -3.4442 TIMING: 6957000 CPU: 18354.3, 0.00258486/step Wall: 18354.3, 0.00258486/step, 2.18492 hours remaining, 211.414062 MB of memory in use. ENERGY: 6957000 630.7753 1875.7769 1832.7037 115.2409 -213081.0302 18263.9646 0.0000 0.0000 34711.7534 -155650.8154 300.5023 -190362.5688 -155560.3916 299.4822 141.3283 172.2343 560936.4644 2.7664 2.7259 PRESSURE: 6958000 -127.084 -76.0725 -25.3878 -76.071 -59.4532 127.934 -25.3877 127.934 -330.975 GPRESSURE: 6958000 -57.2136 -91.8606 -1.23266 -84.4773 -52.3314 106.646 -29.8573 114.064 -312.35 PRESSAVG: 6958000 -4.09401 -31.3681 -4.82467 -31.3681 -6.50651 9.87181 -4.82467 9.87182 24.9566 GPRESSAVG: 6958000 -3.98846 -31.3894 -4.90182 -31.3198 -6.5163 9.87076 -4.43848 9.59166 25.0422 TIMING: 6958000 CPU: 18356.9, 0.00259099/step Wall: 18356.9, 0.00259099/step, 2.18939 hours remaining, 211.480469 MB of memory in use. ENERGY: 6958000 631.6275 1862.8146 1795.0217 103.2488 -212013.4546 17713.2705 0.0000 0.0000 34599.7594 -155307.7122 299.5328 -189907.4716 -155212.8415 299.7050 -172.5038 -140.6317 562271.0918 4.7853 4.8458 PRESSURE: 6959000 -125.657 98.6271 55.4497 98.6277 -161.474 -103.648 55.4484 -103.647 63.21 GPRESSURE: 6959000 -60.3643 6.91134 41.8418 107.217 -85.3041 -176.911 103.234 -107.195 16.4902 PRESSAVG: 6959000 -3.39825 5.93572 -3.01558 5.9357 14.3279 -17.2171 -3.01557 -17.2171 -3.38839 GPRESSAVG: 6959000 -3.48358 5.52758 -2.76134 6.2907 14.2612 -17.0957 -3.75395 -17.3457 -3.27373 TIMING: 6959000 CPU: 18359.5, 0.00262253/step Wall: 18359.5, 0.00262253/step, 2.21531 hours remaining, 211.480469 MB of memory in use. ENERGY: 6959000 638.2949 1885.2913 1814.1832 101.6520 -212707.6464 17993.1379 0.0000 0.0000 34789.6709 -155485.4163 301.1769 -190275.0871 -155385.5575 300.4189 -74.6406 -43.0594 561990.8704 2.5138 2.5013 PRESSURE: 6960000 171.274 72.3729 172.374 72.3713 -57.6445 -7.24722 172.374 -7.24562 88.9295 GPRESSURE: 6960000 189.134 51.8735 160.332 118.671 -16.4516 59.6137 111.233 -3.29974 130.97 PRESSAVG: 6960000 -12.6523 13.1042 -8.09774 13.1042 -8.11087 13.779 -8.09771 13.7791 38.0975 GPRESSAVG: 6960000 -12.4428 13.0063 -8.66907 13.262 -8.15746 13.9816 -8.10706 13.9044 38.0896 TIMING: 6960000 CPU: 18362.1, 0.00259533/step Wall: 18362.1, 0.00259533/step, 2.19161 hours remaining, 211.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6960000 660.2503 1862.5851 1838.0679 123.8767 -212836.2393 18090.1663 0.0000 0.0000 34721.8156 -155539.4773 300.5894 -190261.2929 -155442.8271 299.7529 67.5196 101.2175 559677.2906 5.7781 5.8298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6960000 WRITING COORDINATES TO RESTART FILE AT STEP 6960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18366.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18366.3 LDB: =============== DONE WITH MIGRATION ================ 18366.3 LDB: ============= START OF LOAD BALANCING ============== 18366.6 LDB: Largest compute 5785 load 0.024358 is 20.2% of average load 0.120364 LDB: Average compute 0.001354 is 1.1% of average load 0.120364 LDB: TIME 18366.6 LOAD: AVG 0.120364 MAX 0.166025 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.32 MB LDB: TIME 18366.6 LOAD: AVG 0.120364 MAX 0.166025 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.395 MB LDB: TIME 18366.6 LOAD: AVG 0.120364 MAX 0.166025 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.395 MB LDB: ============== END OF LOAD BALANCING =============== 18366.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18366.6 PRESSURE: 6961000 -306.43 -160.144 23.001 -160.145 -101.607 46.8444 23.0009 46.8442 -266.814 GPRESSURE: 6961000 -259.214 -242.489 -48.6162 -76.0358 -99.667 5.38972 10.8291 181.866 -206.413 PRESSAVG: 6961000 28.5832 -12.5329 -20.9181 -12.5329 -36.5768 28.5157 -20.918 28.5157 23.0218 GPRESSAVG: 6961000 28.3255 -12.4249 -20.438 -12.832 -36.3122 28.1608 -20.8538 28.5707 23.0526 TIMING: 6961000 CPU: 18364.9, 0.00272882/step Wall: 18364.9, 0.00272882/step, 2.30358 hours remaining, 208.378906 MB of memory in use. ENERGY: 6961000 621.7375 1899.8353 1839.4891 97.4947 -212481.0912 17769.6052 0.0000 0.0000 34936.8935 -155316.0358 302.4514 -190252.9293 -155218.8715 300.1172 -224.9506 -188.4311 563287.5774 5.0094 5.0220 PRESSURE: 6962000 -78.048 -23.8129 -13.0045 -23.8111 -40.8362 111.752 -13.0022 111.75 -10.2507 GPRESSURE: 6962000 3.9369 27.5381 -19.947 -52.3181 -69.9476 192.742 -53.7491 128.744 31.1238 PRESSAVG: 6962000 -5.6374 -4.48299 0.459145 -4.48301 0.398764 42.6213 0.459145 42.6214 21.6177 GPRESSAVG: 6962000 -5.44844 -4.45644 0.336748 -4.72546 0.488269 42.7871 0.688952 42.6359 21.5918 TIMING: 6962000 CPU: 18367.4, 0.00256843/step Wall: 18367.4, 0.00256843/step, 2.16747 hours remaining, 208.378906 MB of memory in use. ENERGY: 6962000 641.5217 1849.0370 1820.1551 89.3804 -212677.5259 18065.2210 0.0000 0.0000 34618.7889 -155593.4218 299.6975 -190212.2106 -155501.7204 300.7044 -43.0450 -11.6290 563279.3695 5.4597 5.5439 PRESSURE: 6963000 -259.111 -89.9342 -173.555 -89.9351 20.1638 -25.571 -173.555 -25.5704 109.398 GPRESSURE: 6963000 -240.156 -36.2544 -107.43 -78.738 37.0356 -0.698944 -210.079 -84.2226 168.687 PRESSAVG: 6963000 30.5576 -4.13105 3.48019 -4.13108 -2.35473 19.4959 3.48017 19.4959 -12.918 GPRESSAVG: 6963000 30.4051 -4.11 3.64834 -3.84606 -2.37955 19.2608 3.18072 19.494 -12.7578 TIMING: 6963000 CPU: 18370, 0.00256812/step Wall: 18370, 0.00256812/step, 2.1665 hours remaining, 208.378906 MB of memory in use. ENERGY: 6963000 599.7361 1886.4587 1806.6643 114.3351 -212593.6457 17869.4577 0.0000 0.0000 34493.4994 -155823.4944 298.6129 -190316.9938 -155732.1365 299.0519 -43.1832 -11.4778 561105.9146 5.0949 5.0893 PRESSURE: 6964000 65.2426 78.359 -153.758 78.3594 32.0807 -45.5652 -153.759 -45.5649 -0.279553 GPRESSURE: 6964000 94.5185 99.6088 -29.0808 -2.35727 90.8986 -50.232 -174.405 -41.1673 11.8159 PRESSAVG: 6964000 20.5823 -11.1009 7.5728 -11.1008 -40.467 -30.8543 7.57283 -30.8543 22.0993 GPRESSAVG: 6964000 20.7216 -11.1249 7.28148 -11.2993 -40.6359 -30.6677 7.89267 -31.2334 22.1927 TIMING: 6964000 CPU: 18372.6, 0.002568/step Wall: 18372.6, 0.002568/step, 2.16568 hours remaining, 208.378906 MB of memory in use. ENERGY: 6964000 612.2481 1840.9835 1826.7085 104.0716 -213096.0291 18224.9787 0.0000 0.0000 34622.8128 -155864.2260 299.7324 -190487.0388 -155767.1410 298.2626 32.3479 65.7443 562662.6693 0.7382 0.7594 LDB: ============= START OF LOAD BALANCING ============== 18376.6 LDB: ============== END OF LOAD BALANCING =============== 18376.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18376.6 LDB: ============= START OF LOAD BALANCING ============== 18376.9 LDB: Largest compute 5785 load 0.023885 is 19.9% of average load 0.120322 LDB: Average compute 0.001359 is 1.1% of average load 0.120322 LDB: TIME 18376.9 LOAD: AVG 0.120322 MAX 0.168241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.922 MB LDB: TIME 18376.9 LOAD: AVG 0.120322 MAX 0.168241 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.922 MB LDB: TIME 18376.9 LOAD: AVG 0.120322 MAX 0.168241 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.922 MB LDB: ============== END OF LOAD BALANCING =============== 18376.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18376.9 PRESSURE: 6965000 -48.3062 -14.2375 63.2838 -14.2371 107.747 -142.071 63.2841 -142.068 -154.8 GPRESSURE: 6965000 -23.5425 -59.3157 -2.09739 -13.687 112.855 -169.45 80.1741 -115.711 -78.3847 PRESSAVG: 6965000 -2.04181 -30.9319 1.42448 -30.932 36.333 -26.5763 1.42448 -26.5763 -17.8466 GPRESSAVG: 6965000 -1.96617 -30.9351 1.56409 -30.5603 36.2947 -26.7686 1.37948 -26.4207 -17.8755 TIMING: 6965000 CPU: 18375.2, 0.00258814/step Wall: 18375.2, 0.00258814/step, 2.18195 hours remaining, 208.878906 MB of memory in use. ENERGY: 6965000 605.8972 1918.8642 1831.1678 101.7977 -213111.8824 18174.9649 0.0000 0.0000 34664.1278 -155815.0627 300.0900 -190479.1906 -155716.4049 299.2374 -31.7864 3.6424 562725.2797 5.4815 5.4843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6965000 WRITING COORDINATES TO RESTART FILE AT STEP 6965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6966000 -14.6773 195.3 103.21 195.299 -21.4813 -159.633 103.21 -159.634 -250.741 GPRESSURE: 6966000 37.1497 170.328 136.48 96.5863 -25.9927 -160.945 86.4868 -159.126 -198.317 PRESSAVG: 6966000 -11.4115 25.5955 -12.1583 25.5955 -15.9617 -65.5502 -12.1583 -65.5502 35.4368 GPRESSAVG: 6966000 -11.6221 25.7697 -12.0534 24.8595 -15.5718 -65.6145 -12.5301 -65.1805 35.1289 TIMING: 6966000 CPU: 18377.8, 0.00260618/step Wall: 18377.8, 0.00260618/step, 2.19643 hours remaining, 209.207031 MB of memory in use. ENERGY: 6966000 645.4939 1924.3822 1847.7389 100.3579 -213105.8452 18176.6697 0.0000 0.0000 34563.4246 -155847.7779 299.2182 -190411.2026 -155760.4913 299.2614 -95.6331 -62.3867 562306.0846 2.6879 2.6450 PRESSURE: 6967000 -54.2868 10.5661 123.779 10.5653 -117.628 155.67 123.779 155.67 96.3883 GPRESSURE: 6967000 -66.699 39.9168 158.2 -22.9599 -55.1061 196.312 93.3831 115.913 149.698 PRESSAVG: 6967000 2.11792 16.1777 3.40001 16.1777 -11.1067 14.7755 3.40001 14.7755 -7.15168 GPRESSAVG: 6967000 2.09055 15.8134 3.44852 16.7177 -11.4197 15.1541 3.43053 14.694 -6.84848 TIMING: 6967000 CPU: 18380.3, 0.00256654/step Wall: 18380.3, 0.00256654/step, 2.16231 hours remaining, 209.207031 MB of memory in use. ENERGY: 6967000 621.6212 1919.3571 1852.7275 98.5931 -213187.0129 18075.0298 0.0000 0.0000 34627.6167 -155992.0676 299.7739 -190619.6843 -155893.2348 298.8054 -25.1755 9.2976 560992.5937 -5.3802 -5.3925 PRESSURE: 6968000 -217.743 117.103 -5.15295 117.103 80.3944 6.44567 -5.15176 6.44583 -25.4697 GPRESSURE: 6968000 -162.611 99.6607 17.7785 111.622 103.009 28.7964 -150.509 58.0539 -2.43564 PRESSAVG: 6968000 -23.4817 19.9005 7.51398 19.9005 20.2612 13.1353 7.514 13.1353 7.36828 GPRESSAVG: 6968000 -23.1655 20.5431 7.55803 19.5355 20.1611 12.9711 7.54389 13.5187 7.16063 TIMING: 6968000 CPU: 18382.9, 0.00257292/step Wall: 18382.9, 0.00257292/step, 2.16697 hours remaining, 209.207031 MB of memory in use. ENERGY: 6968000 641.9171 1913.0409 1824.6355 112.3384 -212779.1269 18005.4069 0.0000 0.0000 34615.4720 -155666.3161 299.6688 -190281.7881 -155573.2891 299.1366 -54.2726 -20.6794 563366.7013 1.3826 1.3854 LDB: ============= START OF LOAD BALANCING ============== 18386.9 LDB: ============== END OF LOAD BALANCING =============== 18386.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18386.9 LDB: ============= START OF LOAD BALANCING ============== 18387.2 LDB: Largest compute 5785 load 0.024262 is 20.1% of average load 0.120477 LDB: Average compute 0.001355 is 1.1% of average load 0.120477 LDB: TIME 18387.2 LOAD: AVG 0.120477 MAX 0.170776 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.883 MB LDB: TIME 18387.2 LOAD: AVG 0.120477 MAX 0.170776 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.883 MB LDB: TIME 18387.2 LOAD: AVG 0.120477 MAX 0.170776 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.883 MB LDB: ============== END OF LOAD BALANCING =============== 18387.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18387.2 PRESSURE: 6969000 -354.786 111.183 -96.5795 111.183 -43.8092 -109.844 -96.5798 -109.844 -171.759 GPRESSURE: 6969000 -303.481 97.9903 -142.207 94.3461 29.7971 -105.19 -45.0315 -26.6558 -195.908 PRESSAVG: 6969000 5.19758 1.20651 -10.2728 1.20652 -0.802533 6.37603 -10.2728 6.37603 -2.44047 GPRESSAVG: 6969000 4.98267 1.12097 -10.23 1.49889 -0.781131 6.81961 -10.3349 5.6613 -2.41734 TIMING: 6969000 CPU: 18385.5, 0.00258394/step Wall: 18385.5, 0.00258394/step, 2.17553 hours remaining, 209.007812 MB of memory in use. ENERGY: 6969000 650.8112 1868.8113 1824.4937 105.7310 -212928.1031 18135.3194 0.0000 0.0000 34483.6573 -155859.2792 298.5277 -190342.9366 -155762.9530 299.2048 -190.1178 -156.5306 562720.3939 0.6515 0.5947 PRESSURE: 6970000 65.2421 14.1399 12.3806 14.1403 20.2093 -129.466 12.3809 -129.465 85.7623 GPRESSURE: 6970000 55.5065 -16.6989 151.835 28.5722 53.1404 -80.0025 -83.7294 -70.5122 163.224 PRESSAVG: 6970000 -9.06778 15.9339 -17.3442 15.9339 -14.725 8.9238 -17.3442 8.92381 10.422 GPRESSAVG: 6970000 -9.04158 15.9329 -17.2937 15.989 -14.4149 8.75568 -17.2935 8.93558 10.3161 TIMING: 6970000 CPU: 18388.1, 0.00257633/step Wall: 18388.1, 0.00257633/step, 2.16841 hours remaining, 209.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6970000 628.1242 1908.3425 1790.1662 92.2724 -212707.1754 18160.1027 0.0000 0.0000 34537.0450 -155591.1223 298.9899 -190128.1673 -155495.5368 298.8255 57.0712 90.6235 561658.3529 -4.4569 -4.3801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6970000 WRITING COORDINATES TO RESTART FILE AT STEP 6970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6971000 126.671 -120.575 -28.677 -120.576 49.0408 128.07 -28.6787 128.069 -199.743 GPRESSURE: 6971000 158.569 -97.12 27.0684 -101.552 99.8843 103.122 -34.0221 229.145 -180.226 PRESSAVG: 6971000 -68.0696 -18.6353 1.31618 -18.6353 31.7128 -35.4231 1.31617 -35.4231 31.1131 GPRESSAVG: 6971000 -67.8343 -18.4772 1.01613 -18.9275 31.3699 -35.3014 1.30168 -35.0708 31.0828 TIMING: 6971000 CPU: 18391.8, 0.003735/step Wall: 18391.8, 0.003735/step, 3.14259 hours remaining, 209.007812 MB of memory in use. ENERGY: 6971000 645.1843 1823.8396 1804.5285 102.9029 -212711.2450 17956.2252 0.0000 0.0000 34909.6695 -155468.8950 302.2157 -190378.5645 -155374.5380 299.0532 -8.0105 26.0756 562070.4005 -1.7479 -1.7938 PRESSURE: 6972000 -94.6525 -45.1309 47.6807 -45.1311 142.143 -106.985 47.6804 -106.984 139.565 GPRESSURE: 6972000 -49.9843 -92.6223 75.9984 -4.03086 176.784 -98.5078 65.5509 -93.6107 156.766 PRESSAVG: 6972000 14.6195 3.62919 -43.0249 3.62921 32.0042 -23.8671 -43.0249 -23.8671 -29.2438 GPRESSAVG: 6972000 14.7326 3.84942 -42.8587 3.86178 32.0627 -24.0292 -43.1433 -23.5243 -29.1716 TIMING: 6972000 CPU: 18394.4, 0.00257064/step Wall: 18394.4, 0.00257064/step, 2.1622 hours remaining, 209.007812 MB of memory in use. ENERGY: 6972000 591.3537 1893.6327 1825.0826 111.4833 -212416.0756 17976.4700 0.0000 0.0000 34594.0932 -155423.9600 299.4837 -190018.0533 -155326.7644 300.0386 62.3517 94.5218 561365.0476 5.7933 5.8746 LDB: ============= START OF LOAD BALANCING ============== 18398.4 LDB: ============== END OF LOAD BALANCING =============== 18398.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18398.4 LDB: ============= START OF LOAD BALANCING ============== 18398.7 LDB: Largest compute 5785 load 0.022887 is 19.0% of average load 0.120332 LDB: Average compute 0.001356 is 1.1% of average load 0.120332 LDB: TIME 18398.7 LOAD: AVG 0.120332 MAX 0.174072 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.656 MB LDB: TIME 18398.7 LOAD: AVG 0.120332 MAX 0.174072 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.66 MB LDB: TIME 18398.7 LOAD: AVG 0.120332 MAX 0.174072 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.66 MB LDB: ============== END OF LOAD BALANCING =============== 18398.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18398.7 PRESSURE: 6973000 -34.4932 -87.1979 -8.39601 -87.1983 -87.855 25.1891 -8.39637 25.1883 -143.72 GPRESSURE: 6973000 -5.79955 -10.3593 72.3493 -48.2094 -28.3934 28.9697 -39.7603 28.4925 -124.088 PRESSAVG: 6973000 25.8041 -14.1787 -6.69816 -14.1787 -22.7952 -1.64453 -6.69815 -1.64458 6.72527 GPRESSAVG: 6973000 25.5542 -14.5307 -7.06119 -14.0561 -22.9693 -1.26606 -6.61652 -2.22726 6.88732 TIMING: 6973000 CPU: 18397, 0.00258444/step Wall: 18397, 0.00258444/step, 2.17309 hours remaining, 209.925781 MB of memory in use. ENERGY: 6973000 643.5374 1956.1957 1840.3107 110.4777 -212866.3296 18068.3842 0.0000 0.0000 34620.1479 -155627.2760 299.7093 -190247.4239 -155529.8132 298.8728 -88.6895 -52.7604 562781.6279 3.2447 3.1574 PRESSURE: 6974000 56.9661 187.532 -92.9284 187.532 -154.687 173.699 -92.9279 173.7 -32.978 GPRESSURE: 6974000 143.488 187.08 -148.809 208.807 -163.503 200.066 -31.6917 124.843 -8.32841 PRESSAVG: 6974000 -27.307 20.9291 -27.9853 20.929 11.3901 -2.81302 -27.9854 -2.81303 1.43688 GPRESSAVG: 6974000 -27.2857 21.2432 -27.4868 20.8255 11.4811 -3.19973 -27.9737 -2.25126 1.12782 TIMING: 6974000 CPU: 18399.5, 0.0025633/step Wall: 18399.5, 0.0025633/step, 2.15459 hours remaining, 209.925781 MB of memory in use. ENERGY: 6974000 640.6049 1889.8825 1810.8743 95.5115 -212865.2634 18276.4807 0.0000 0.0000 34460.9429 -155690.9666 298.3310 -190151.9094 -155589.1296 299.6330 -43.5662 -9.4477 561607.6647 -4.8267 -4.8923 PRESSURE: 6975000 -33.7724 -189.784 -94.4459 -189.784 -75.4252 -55.0859 -94.4457 -55.0861 -9.06265 GPRESSURE: 6975000 -19.3139 -246.271 -111.881 -192.832 -30.1166 -41.7015 -65.9606 -86.7296 28.8584 PRESSAVG: 6975000 2.33177 0.97355 30.0605 0.973569 19.3382 -6.53864 30.0605 -6.53867 -27.3766 GPRESSAVG: 6975000 2.2338 0.990579 29.5133 0.930861 19.3509 -6.39924 30.3764 -6.7901 -27.247 TIMING: 6975000 CPU: 18402.1, 0.00256493/step Wall: 18402.1, 0.00256493/step, 2.15525 hours remaining, 209.925781 MB of memory in use. ENERGY: 6975000 655.1657 1833.3851 1813.9699 91.8783 -212686.1222 18062.3375 0.0000 0.0000 34325.4649 -155903.9209 297.1582 -190229.3858 -155807.1501 298.6785 -39.4201 -6.8574 562764.9083 -1.9022 -1.8874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6975000 WRITING COORDINATES TO RESTART FILE AT STEP 6975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6976000 -381.015 -68.0047 144.446 -68.0043 7.131 -39.9708 144.446 -39.9727 -236.894 GPRESSURE: 6976000 -297.698 -79.9502 96.3014 -3.56377 4.75351 -61.2058 103.568 -160.08 -207.366 PRESSAVG: 6976000 19.3128 -7.4785 33.5635 -7.47854 -6.88087 -5.34003 33.5636 -5.33999 -14.2856 GPRESSAVG: 6976000 18.9784 -7.70577 33.641 -7.38988 -6.49631 -5.19631 33.548 -4.84836 -14.4444 TIMING: 6976000 CPU: 18404.8, 0.00271806/step Wall: 18404.8, 0.00271806/step, 2.28317 hours remaining, 209.925781 MB of memory in use. ENERGY: 6976000 625.8961 1846.8173 1848.2608 113.9246 -212643.6975 17942.3313 0.0000 0.0000 34544.4949 -155721.9724 299.0543 -190266.4673 -155621.4109 298.6165 -203.5927 -166.7701 564227.3990 -0.6179 -0.6541 LDB: ============= START OF LOAD BALANCING ============== 18408.8 LDB: ============== END OF LOAD BALANCING =============== 18408.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18408.8 LDB: ============= START OF LOAD BALANCING ============== 18409.1 LDB: Largest compute 5785 load 0.023444 is 19.5% of average load 0.120424 LDB: Average compute 0.001357 is 1.1% of average load 0.120424 LDB: TIME 18409.1 LOAD: AVG 0.120424 MAX 0.172463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 18409.1 LOAD: AVG 0.120424 MAX 0.172463 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 18409.1 LOAD: AVG 0.120424 MAX 0.172463 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: ============== END OF LOAD BALANCING =============== 18409.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18409.1 PRESSURE: 6977000 -183.505 20.7841 -72.1973 20.7845 -136.287 60.8118 -72.1977 60.8136 -146.57 GPRESSURE: 6977000 -154.913 58.9837 -101.111 -101.75 -124.179 81.1012 -103.842 10.2979 -93.9784 PRESSAVG: 6977000 47.2888 12.2317 4.90754 12.2316 -17.5782 20.0125 4.90757 20.0126 -18.5487 GPRESSAVG: 6977000 47.4235 12.4686 5.58424 11.7223 -17.9925 19.8644 4.58214 19.511 -18.4545 TIMING: 6977000 CPU: 18407.4, 0.00258504/step Wall: 18407.4, 0.00258504/step, 2.17072 hours remaining, 210.121094 MB of memory in use. ENERGY: 6977000 622.8771 1882.4473 1818.2684 103.8530 -212754.8035 18000.3055 0.0000 0.0000 34667.3207 -155659.7314 300.1177 -190327.0521 -155576.4771 299.6021 -155.4539 -124.3566 561954.9851 3.7206 3.6588 PRESSURE: 6978000 -274.801 28.4956 14.6217 28.4949 -269.99 39.6793 14.6224 39.6797 22.7456 GPRESSURE: 6978000 -192.818 48.0327 -18.0968 52.03 -229.538 -102.019 58.8707 67.0607 24.5092 PRESSAVG: 6978000 -18.6098 9.45368 -28.705 9.45369 0.602743 -12.8087 -28.7049 -12.8087 14.8678 GPRESSAVG: 6978000 -18.907 9.20235 -29.1224 9.75049 0.746064 -12.761 -28.2497 -12.8434 14.8297 TIMING: 6978000 CPU: 18410, 0.00256504/step Wall: 18410, 0.00256504/step, 2.15321 hours remaining, 210.187500 MB of memory in use. ENERGY: 6978000 647.9035 1939.3982 1820.9347 103.2597 -212648.6825 17897.0747 0.0000 0.0000 34416.8832 -155823.2284 297.9496 -190240.1116 -155731.1098 299.9884 -174.0154 -132.6155 561228.1938 -1.0464 -1.1104 PRESSURE: 6979000 -51.0859 -30.4834 60.8365 -30.4829 -101.758 155.559 60.8365 155.558 -155.74 GPRESSURE: 6979000 13.7596 -69.19 36.396 -24.9089 -88.3141 215.865 76.645 134.811 -125.036 PRESSAVG: 6979000 -1.31319 -4.60495 -17.4552 -4.60496 8.19821 -6.36486 -17.4553 -6.3649 16.1664 GPRESSAVG: 6979000 -1.52275 -4.8504 -17.548 -4.13226 8.11319 -6.3463 -17.5975 -6.02016 16.2557 TIMING: 6979000 CPU: 18412.5, 0.00256393/step Wall: 18412.5, 0.00256393/step, 2.15156 hours remaining, 210.187500 MB of memory in use. ENERGY: 6979000 639.8210 1964.5485 1817.4435 109.1519 -212748.4821 17970.2932 0.0000 0.0000 34686.3176 -155560.9066 300.2821 -190247.2242 -155462.4867 300.0935 -102.8612 -66.5302 562451.5590 7.6838 7.6154 PRESSURE: 6980000 -59.7849 -99.0366 -63.5329 -99.0362 15.4482 34.6498 -63.5332 34.6504 184.542 GPRESSURE: 6980000 -31.6714 -107.969 -142.521 -23.1012 31.0566 54.9223 -6.24677 45.7222 242.391 PRESSAVG: 6980000 -18.1278 -2.83753 5.27536 -2.83754 -13.9827 -10.7418 5.27536 -10.7418 27.6413 GPRESSAVG: 6980000 -17.9037 -2.68042 5.56489 -3.10382 -14.2504 -10.44 5.33168 -11.2592 27.6507 TIMING: 6980000 CPU: 18415.2, 0.00263524/step Wall: 18415.2, 0.00263524/step, 2.21067 hours remaining, 210.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6980000 612.1978 1953.7245 1816.8953 117.5965 -212924.5881 18288.7149 0.0000 0.0000 34560.8036 -155574.6553 299.1955 -190135.4590 -155478.9067 299.9734 46.7350 80.5920 563301.5795 -1.4898 -1.5011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6980000 WRITING COORDINATES TO RESTART FILE AT STEP 6980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18419.2 LDB: ============== END OF LOAD BALANCING =============== 18419.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18419.2 LDB: ============= START OF LOAD BALANCING ============== 18419.5 LDB: Largest compute 5785 load 0.023607 is 19.6% of average load 0.120480 LDB: Average compute 0.001359 is 1.1% of average load 0.120480 LDB: TIME 18419.5 LOAD: AVG 0.12048 MAX 0.172154 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.809 MB LDB: TIME 18419.5 LOAD: AVG 0.12048 MAX 0.172154 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.809 MB LDB: TIME 18419.5 LOAD: AVG 0.12048 MAX 0.172154 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18419.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18419.5 PRESSURE: 6981000 14.5496 9.9221 72.9596 9.9225 8.60106 -57.7651 72.9592 -57.765 144.419 GPRESSURE: 6981000 64.274 17.3771 107.559 109.713 68.6916 -111.306 89.3301 19.3539 138.301 PRESSAVG: 6981000 5.08894 6.3491 0.653823 6.34912 16.0162 15.1194 0.653796 15.1195 2.42924 GPRESSAVG: 6981000 4.76717 6.27519 0.207279 6.3124 16.3615 15.0494 0.85164 15.5861 2.44766 TIMING: 6981000 CPU: 18417.8, 0.00262385/step Wall: 18417.8, 0.00262385/step, 2.20039 hours remaining, 208.832031 MB of memory in use. ENERGY: 6981000 665.3927 1884.5150 1844.4423 116.9582 -212913.7400 18151.1616 0.0000 0.0000 34479.4883 -155771.7818 298.4916 -190251.2702 -155676.9270 299.7447 55.8566 90.4223 561545.9235 7.8448 7.8588 PRESSURE: 6982000 -79.3841 35.0641 16.9085 35.0644 75.4347 24.0018 16.909 24.0016 -22.9891 GPRESSURE: 6982000 -18.7182 52.4476 5.56698 12.0454 115.959 7.05497 -58.4373 48.8925 -21.7171 PRESSAVG: 6982000 7.90476 -9.27122 33.368 -9.27124 -13.2554 29.2056 33.368 29.2056 15.7218 GPRESSAVG: 6982000 7.91567 -9.29154 33.459 -8.94168 -13.4538 29.2465 32.8248 29.1728 15.9639 TIMING: 6982000 CPU: 18420.3, 0.00256915/step Wall: 18420.3, 0.00256915/step, 2.15381 hours remaining, 209.035156 MB of memory in use. ENERGY: 6982000 636.2235 1919.8777 1807.3962 109.8325 -213220.8946 18427.8680 0.0000 0.0000 34663.5434 -155656.1533 300.0850 -190319.6966 -155561.8574 299.6232 -8.9795 25.1745 562961.2413 3.4571 3.4752 PRESSURE: 6983000 -457.487 -116.45 19.1025 -116.451 -131.418 154.265 19.1009 154.265 -154.347 GPRESSURE: 6983000 -395.241 -127.823 -13.2522 -148.835 -82.3165 143.125 -30.7281 160.227 -162.847 PRESSAVG: 6983000 -12.28 -29.8053 -4.71271 -29.8053 -0.906476 -2.87413 -4.71273 -2.87413 1.2796 GPRESSAVG: 6983000 -12.2466 -29.2784 -4.6355 -29.8485 -0.916378 -2.84161 -4.85153 -2.88949 1.23703 TIMING: 6983000 CPU: 18422.9, 0.00259662/step Wall: 18422.9, 0.00259662/step, 2.17611 hours remaining, 209.035156 MB of memory in use. ENERGY: 6983000 636.3755 1927.2970 1821.2539 113.7659 -212446.4199 17773.6927 0.0000 0.0000 34701.8358 -155472.1991 300.4165 -190174.0348 -155376.1995 299.5000 -247.7504 -213.4683 563118.5821 -3.9690 -3.9753 PRESSURE: 6984000 -203.215 4.17574 -26.1741 4.17528 142.056 -120.049 -26.1743 -120.049 21.1008 GPRESSURE: 6984000 -178.06 1.92754 -73.9249 -66.6717 190.098 -52.696 45.675 -82.1735 56.9191 PRESSAVG: 6984000 1.0552 -10.6001 12.8443 -10.6 -10.3976 8.33932 12.8443 8.33931 7.61591 GPRESSAVG: 6984000 1.06242 -10.9643 12.2887 -10.6177 -10.2207 8.26523 13.2833 8.63777 7.525 TIMING: 6984000 CPU: 18425.5, 0.00256767/step Wall: 18425.5, 0.00256767/step, 2.15114 hours remaining, 209.035156 MB of memory in use. ENERGY: 6984000 659.2187 1851.6157 1851.8322 103.3961 -213179.2948 18231.3277 0.0000 0.0000 34540.4241 -155941.4804 299.0191 -190481.9045 -155844.9709 299.3158 -13.3526 22.9858 561050.6666 -0.5755 -0.5444 LDB: ============= START OF LOAD BALANCING ============== 18429.5 LDB: ============== END OF LOAD BALANCING =============== 18429.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18429.5 LDB: ============= START OF LOAD BALANCING ============== 18429.8 LDB: Largest compute 5785 load 0.022674 is 18.8% of average load 0.120364 LDB: Average compute 0.001359 is 1.1% of average load 0.120364 LDB: TIME 18429.8 LOAD: AVG 0.120364 MAX 0.173013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 18429.8 LOAD: AVG 0.120364 MAX 0.173013 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.582 MB LDB: TIME 18429.8 LOAD: AVG 0.120364 MAX 0.173013 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18429.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18429.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6985000 WRITING COORDINATES TO RESTART FILE AT STEP 6985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6985000 -29.0654 69.4294 69.6923 69.4289 -31.2764 -47.8455 69.6923 -47.8462 -28.6114 GPRESSURE: 6985000 60.4732 140.762 53.6492 -17.8435 -30.8996 -80.8897 92.6024 -7.04357 -11.3066 PRESSAVG: 6985000 -24.3901 1.11858 11.668 1.11861 70.0448 -3.95607 11.668 -3.95605 -22.5295 GPRESSAVG: 6985000 -24.5771 1.82318 12.1101 0.820835 69.7047 -4.06912 11.5287 -3.63358 -22.2086 TIMING: 6985000 CPU: 18428.2, 0.00264129/step Wall: 18428.2, 0.00264129/step, 2.21208 hours remaining, 209.035156 MB of memory in use. ENERGY: 6985000 624.5720 1863.3432 1849.2333 110.5400 -212995.3237 18113.6096 0.0000 0.0000 34589.8164 -155844.2092 299.4467 -190434.0255 -155753.2346 298.9908 -29.6511 6.0890 560749.9524 7.7084 7.6396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6985000 PRESSURE: 6986000 -43.0184 46.0907 -42.6414 46.0905 -155.719 0.241175 -42.6422 0.241156 -101.507 GPRESSURE: 6986000 39.8057 71.7189 -40.7394 41.8525 -72.4912 13.4418 -27.3363 -6.65829 -165.871 PRESSAVG: 6986000 -21.1548 15.7482 -9.38007 15.7481 47.8461 -11.9579 -9.38006 -11.9578 -16.0835 GPRESSAVG: 6986000 -21.1464 15.1109 -8.93158 16.1916 47.8592 -11.8989 -9.90578 -12.3162 -16.3662 TIMING: 6986000 CPU: 18430.7, 0.00256886/step Wall: 18430.7, 0.00256886/step, 2.15071 hours remaining, 209.035156 MB of memory in use. ENERGY: 6986000 661.9803 1869.0873 1820.1816 108.2227 -212935.6101 18215.1384 0.0000 0.0000 34395.8735 -155865.1264 297.7677 -190260.9998 -155765.5217 298.3122 -100.0816 -66.1855 564021.1797 3.5360 3.4488 PRESSURE: 6987000 228.052 -37.0082 -89.4116 -37.0076 -14.1484 -17.7422 -89.4115 -17.743 8.68333 GPRESSURE: 6987000 194.613 -42.7695 -37.0152 -57.2212 65.5535 -49.9908 -35.4641 -82.3037 52.0881 PRESSAVG: 6987000 -4.52174 -0.740473 16.8744 -0.740445 2.21745 -15.8303 16.8744 -15.8303 -6.47608 GPRESSAVG: 6987000 -4.69648 -0.410825 16.5111 -0.521926 2.39929 -15.4537 17.4319 -15.6575 -6.28408 TIMING: 6987000 CPU: 18433.3, 0.00256417/step Wall: 18433.3, 0.00256417/step, 2.14607 hours remaining, 209.035156 MB of memory in use. ENERGY: 6987000 646.2247 1871.7810 1832.1557 92.3147 -213216.5735 18253.1683 0.0000 0.0000 34558.8421 -155962.0871 299.1786 -190520.9292 -155870.8193 297.8993 74.1958 104.0850 563234.6179 -2.9268 -2.8604 PRESSURE: 6988000 -53.1044 109.839 86.0169 109.838 144.007 -39.4155 86.0173 -39.4151 240.677 GPRESSURE: 6988000 13.3782 93.8334 90.5378 190.919 176.723 17.4947 5.03796 -91.4779 251.509 PRESSAVG: 6988000 10.406 -28.123 -3.90902 -28.123 18.5641 -9.69234 -3.90902 -9.69231 -23.7928 GPRESSAVG: 6988000 10.8396 -28.4215 -4.2012 -28.5431 18.5594 -9.90791 -3.6887 -9.98609 -23.9783 TIMING: 6988000 CPU: 18435.9, 0.00256634/step Wall: 18435.9, 0.00256634/step, 2.14717 hours remaining, 209.035156 MB of memory in use. ENERGY: 6988000 622.5699 1809.6104 1845.1781 100.8800 -213207.4755 18306.8791 0.0000 0.0000 34742.3984 -155779.9596 300.7676 -190522.3580 -155679.1779 298.6079 110.5266 147.2033 560570.9657 1.7258 1.8069 LDB: ============= START OF LOAD BALANCING ============== 18439.9 LDB: ============== END OF LOAD BALANCING =============== 18439.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18439.9 LDB: ============= START OF LOAD BALANCING ============== 18440.1 LDB: Largest compute 5785 load 0.025066 is 20.8% of average load 0.120412 LDB: Average compute 0.001354 is 1.1% of average load 0.120412 LDB: TIME 18440.1 LOAD: AVG 0.120412 MAX 0.172705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.293 MB LDB: TIME 18440.1 LOAD: AVG 0.120412 MAX 0.172705 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.496 MB LDB: TIME 18440.1 LOAD: AVG 0.120412 MAX 0.172705 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.496 MB LDB: ============== END OF LOAD BALANCING =============== 18440.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18440.1 PRESSURE: 6989000 -80.3293 -113.743 -45.4479 -113.744 -234.833 -133.141 -45.4481 -133.142 97.0907 GPRESSURE: 6989000 -23.2845 -170.21 -91.0451 -29.9886 -152.023 -165.326 67.8025 -154.017 46.1872 PRESSAVG: 6989000 -8.75231 -18.6887 33.07 -18.6887 18.724 13.1488 33.07 13.1488 4.40861 GPRESSAVG: 6989000 -8.80178 -18.317 33.1636 -18.4349 18.6336 12.9453 32.9003 13.3318 4.63722 TIMING: 6989000 CPU: 18438.4, 0.00258892/step Wall: 18438.4, 0.00258892/step, 2.16535 hours remaining, 208.011719 MB of memory in use. ENERGY: 6989000 631.8420 1902.7124 1836.4665 100.6559 -212779.3576 18072.5782 0.0000 0.0000 34503.8708 -155731.2318 298.7027 -190235.1026 -155637.3318 299.0780 -72.6904 -43.0401 562653.0009 4.7934 4.8230 PRESSURE: 6990000 254.911 -26.8218 -197.854 -26.8218 21.6932 93.7222 -197.853 93.7228 248.991 GPRESSURE: 6990000 269.322 -61.9053 -183.604 -110.963 58.8621 194.444 -177.488 88.2894 277.255 PRESSAVG: 6990000 -35.3327 0.101422 22.3563 0.10141 25.965 3.20495 22.3563 3.20492 7.25598 GPRESSAVG: 6990000 -35.1641 -0.227777 22.4824 -0.22323 25.8225 3.48824 22.1839 2.92503 7.26247 TIMING: 6990000 CPU: 18441, 0.00257412/step Wall: 18441, 0.00257412/step, 2.15225 hours remaining, 208.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6990000 594.2598 1897.4284 1831.8040 113.5490 -212752.9556 18318.9406 0.0000 0.0000 34613.5331 -155383.4407 299.6520 -189996.9738 -155287.3509 299.3392 175.1986 201.8130 561581.6633 -0.7039 -0.6930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6990000 WRITING VELOCITIES TO RESTART FILE AT STEP 6990000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6990000 WRITING COORDINATES TO RESTART FILE AT STEP 6990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6991000 -10.642 8.60442 17.7834 8.6056 -52.1643 13.8646 17.783 13.8647 28.1972 GPRESSURE: 6991000 -6.44906 20.132 35.2688 -78.3954 31.4625 47.6388 6.68514 17.8546 41.9869 PRESSAVG: 6991000 -0.599461 -14.7954 -0.38561 -14.7954 -1.48117 -2.85792 -0.385572 -2.85792 9.37398 GPRESSAVG: 6991000 -0.496111 -15.2923 -0.540332 -14.8159 -1.58933 -3.28098 -0.041486 -2.43447 9.56876 TIMING: 6991000 CPU: 18443.6, 0.00260302/step Wall: 18443.6, 0.00260302/step, 2.17569 hours remaining, 209.296875 MB of memory in use. ENERGY: 6991000 623.5911 1857.1131 1854.2529 102.3738 -212489.9605 18029.7033 0.0000 0.0000 34500.0286 -155522.8976 298.6694 -190022.9262 -155429.1312 299.8082 -11.5364 22.3335 562883.2892 2.4311 2.4944 PRESSURE: 6992000 14.1137 -133.541 54.8535 -133.541 277.597 -33.1117 54.8523 -33.1125 -143.445 GPRESSURE: 6992000 48.6569 -131.637 99.6522 -136.124 318.658 -23.3226 57.4042 -5.41885 -129.022 PRESSAVG: 6992000 -19.1496 -26.9026 3.73177 -26.9026 38.73 15.2354 3.73173 15.2354 -0.575221 GPRESSAVG: 6992000 -19.0459 -26.1576 3.7544 -27.3615 38.9542 15.1851 3.83037 14.9032 -0.478721 TIMING: 6992000 CPU: 18446.2, 0.00256105/step Wall: 18446.2, 0.00256105/step, 2.1399 hours remaining, 209.328125 MB of memory in use. ENERGY: 6992000 621.3554 1910.9943 1839.1338 118.3259 -213059.9204 18200.4825 0.0000 0.0000 34698.1516 -155671.4770 300.3846 -190369.6285 -155570.3281 299.7202 49.4219 79.4311 560963.2531 6.3350 6.4765 LDB: ============= START OF LOAD BALANCING ============== 18450.2 LDB: ============== END OF LOAD BALANCING =============== 18450.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18450.2 LDB: ============= START OF LOAD BALANCING ============== 18450.5 LDB: Largest compute 5785 load 0.023729 is 19.7% of average load 0.120443 LDB: Average compute 0.001354 is 1.1% of average load 0.120443 LDB: TIME 18450.5 LOAD: AVG 0.120443 MAX 0.171198 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.637 MB LDB: TIME 18450.5 LOAD: AVG 0.120443 MAX 0.171198 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: TIME 18450.5 LOAD: AVG 0.120443 MAX 0.171198 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: ============== END OF LOAD BALANCING =============== 18450.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18450.5 PRESSURE: 6993000 245.785 -71.1502 -49.5597 -71.1502 -27.2391 -117.55 -49.56 -117.551 108.772 GPRESSURE: 6993000 307.983 -115.727 -86.2545 -76.8263 60.1208 -89.0177 -4.89084 -119.215 61.1242 PRESSAVG: 6993000 -11.7308 -42.3773 15.2391 -42.3773 -13.9202 15.7001 15.2391 15.7001 33.8881 GPRESSAVG: 6993000 -11.658 -43.3002 15.3282 -41.5445 -14.023 15.8037 15.3194 15.6754 33.6515 TIMING: 6993000 CPU: 18448.8, 0.00257964/step Wall: 18448.8, 0.00257964/step, 2.15471 hours remaining, 212.789062 MB of memory in use. ENERGY: 6993000 642.4973 1904.6934 1851.5446 98.0998 -213445.4669 18358.0047 0.0000 0.0000 34544.9174 -156045.7096 299.0580 -190590.6270 -155951.1920 298.9944 109.1060 143.0761 560568.7495 2.7457 2.6569 PRESSURE: 6994000 -7.40264 73.0732 210.568 73.0718 169.73 -22.1239 210.567 -22.1256 147.522 GPRESSURE: 6994000 -20.1477 51.9518 148.71 54.5695 292.511 14.4771 206.759 -62.1271 138.247 PRESSAVG: 6994000 -9.07698 28.8005 2.93027 28.8005 19.2314 -19.8673 2.93028 -19.8673 4.89428 GPRESSAVG: 6994000 -9.83763 29.1033 2.64527 28.5543 19.5097 -19.8124 2.60309 -19.7714 5.29149 TIMING: 6994000 CPU: 18451.3, 0.00256706/step Wall: 18451.3, 0.00256706/step, 2.1435 hours remaining, 212.988281 MB of memory in use. ENERGY: 6994000 628.2632 1880.5383 1831.9478 96.0115 -213656.4610 18469.4343 0.0000 0.0000 34647.9636 -156102.3021 299.9501 -190750.2658 -156012.8208 297.8515 103.2833 136.8699 562694.1439 5.0162 4.9879 PRESSURE: 6995000 205.125 -113.164 49.7198 -113.164 -237.026 -27.1254 49.7195 -27.126 188.214 GPRESSURE: 6995000 249.246 -137.224 80.4287 -59.3471 -221.552 -71.6851 60.1233 -1.32975 248.817 PRESSAVG: 6995000 -22.8631 -2.04758 -10.5705 -2.04758 19.6217 16.0858 -10.5705 16.0858 10.7884 GPRESSAVG: 6995000 -22.7716 -1.88799 -10.5921 -2.04128 19.6028 16.0066 -10.9203 15.827 10.685 TIMING: 6995000 CPU: 18453.9, 0.00259042/step Wall: 18453.9, 0.00259042/step, 2.16228 hours remaining, 212.988281 MB of memory in use. ENERGY: 6995000 611.3063 1901.5551 1840.8444 103.1400 -213141.1799 18272.4827 0.0000 0.0000 34538.2706 -155873.5808 299.0005 -190411.8513 -155781.0174 297.9938 52.1045 92.1703 561902.6026 2.5157 2.5054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6995000 WRITING COORDINATES TO RESTART FILE AT STEP 6995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6996000 85.4282 -13.8663 19.1384 -13.8657 76.969 -49.9036 19.1376 -49.9043 62.8554 GPRESSURE: 6996000 146.981 45.856 62.0252 32.9711 98.8704 -42.1713 -56.9091 -92.1938 73.096 PRESSAVG: 6996000 -6.44305 -24.2009 29.8361 -24.201 23.5176 -23.2432 29.836 -23.2432 -1.87812 GPRESSAVG: 6996000 -6.68577 -24.2995 30.0968 -24.1036 23.6787 -23.1386 29.8373 -23.1207 -1.90833 TIMING: 6996000 CPU: 18456.5, 0.00259729/step Wall: 18456.5, 0.00259729/step, 2.16729 hours remaining, 212.988281 MB of memory in use. ENERGY: 6996000 617.2443 1818.4809 1815.3568 102.5889 -213135.7859 18440.8637 0.0000 0.0000 34537.6459 -155803.6054 298.9951 -190341.2513 -155713.7177 298.5920 75.0842 106.3157 561881.1178 5.0655 5.0282 LDB: ============= START OF LOAD BALANCING ============== 18460.5 LDB: ============== END OF LOAD BALANCING =============== 18460.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18460.5 LDB: ============= START OF LOAD BALANCING ============== 18460.8 LDB: Largest compute 5785 load 0.023455 is 19.5% of average load 0.120440 LDB: Average compute 0.001355 is 1.1% of average load 0.120440 LDB: TIME 18460.8 LOAD: AVG 0.12044 MAX 0.17114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.41 MB LDB: TIME 18460.8 LOAD: AVG 0.12044 MAX 0.17114 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: TIME 18460.8 LOAD: AVG 0.12044 MAX 0.17114 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: ============== END OF LOAD BALANCING =============== 18460.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18460.8 PRESSURE: 6997000 -53.6856 104.792 186.506 104.792 49.618 -32.6138 186.506 -32.6128 -101.146 GPRESSURE: 6997000 33.3057 97.0384 203.538 136.893 96.0407 63.2058 192.206 -75.4669 -132.411 PRESSAVG: 6997000 -22.5687 -2.71552 -10.0984 -2.71548 -6.55472 -8.66829 -10.0985 -8.66828 31.5536 GPRESSAVG: 6997000 -22.6386 -2.55951 -10.0982 -2.91766 -6.44919 -8.64923 -9.88548 -8.86189 31.1477 TIMING: 6997000 CPU: 18459.1, 0.00258384/step Wall: 18459.1, 0.00258384/step, 2.15535 hours remaining, 211.179688 MB of memory in use. ENERGY: 6997000 649.2281 1843.8127 1852.9015 107.0479 -212955.1553 18190.6859 0.0000 0.0000 34373.9130 -155937.5662 297.5776 -190311.4792 -155840.1456 299.0953 -35.0711 -1.0216 562053.7080 0.8101 0.6867 PRESSURE: 6998000 -45.3299 80.6127 81.1906 80.6129 89.9572 -28.4857 81.1904 -28.4824 -22.2227 GPRESSURE: 6998000 -11.7778 126.803 60.6508 -24.5866 123.663 -75.9911 81.8418 -60.7004 18.4339 PRESSAVG: 6998000 -24.7027 -3.80497 6.76162 -3.80494 24.1864 -1.56397 6.76165 -1.56393 7.34337 GPRESSAVG: 6998000 -24.7679 -3.74087 6.96035 -3.64662 23.9461 -1.70966 6.43028 -1.33748 7.71048 TIMING: 6998000 CPU: 18461.7, 0.00256774/step Wall: 18461.7, 0.00256774/step, 2.14121 hours remaining, 211.382812 MB of memory in use. ENERGY: 6998000 662.7410 1910.0882 1827.3205 115.2283 -213382.7359 18219.5690 0.0000 0.0000 34565.6583 -156082.1306 299.2376 -190647.7889 -155983.5725 298.3837 7.4682 43.4397 562397.3304 2.2757 2.2962 PRESSURE: 6999000 -99.3164 -74.9554 -21.4974 -74.9555 -50.651 68.3971 -21.4967 68.3976 102.037 GPRESSURE: 6999000 3.70763 -61.6832 -64.0264 -73.9445 -23.1494 163.259 -52.0604 61.2239 70.3901 PRESSAVG: 6999000 -2.59834 -17.1189 -11.0365 -17.1189 9.86451 13.1303 -11.0365 13.1304 -22.8168 GPRESSAVG: 6999000 -2.35605 -16.4554 -11.4972 -17.1308 9.79405 12.9959 -10.6298 13.3691 -22.8811 TIMING: 6999000 CPU: 18464.3, 0.00259127/step Wall: 18464.3, 0.00259127/step, 2.16011 hours remaining, 211.382812 MB of memory in use. ENERGY: 6999000 611.9190 1833.3191 1817.2810 100.3964 -213206.5359 18277.4496 0.0000 0.0000 34469.2660 -156096.9048 298.4031 -190566.1708 -156006.7265 298.9289 -15.9767 16.9828 561677.1033 -5.1835 -5.1477 PRESSURE: 7000000 -134.123 180.146 -3.27777 180.147 -57.9576 88.9315 -3.27741 88.9319 -151.407 GPRESSURE: 7000000 -100.263 171.626 -64.0767 245.306 -34.7197 110.305 -72.6566 42.7863 -102.697 PRESSAVG: 7000000 -30.4878 -0.614544 -9.00077 -0.614569 8.06489 30.1317 -9.00077 30.1317 13.6844 GPRESSAVG: 7000000 -30.7916 -1.29249 -8.83495 -0.20737 8.2778 30.5242 -9.29814 29.9795 13.9076 TIMING: 7000000 CPU: 18466.8, 0.00257387/step Wall: 18466.8, 0.00257387/step, 2.14489 hours remaining, 211.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000000 629.6406 1893.4795 1814.8207 103.9596 -212990.4620 18102.4850 0.0000 0.0000 34508.9288 -155937.1478 298.7464 -190446.0766 -155839.3215 298.5262 -114.4957 -79.2265 562966.8999 -2.9128 -2.8687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7000000 WRITING COORDINATES TO RESTART FILE AT STEP 7000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18471 LDB: ============== END OF LOAD BALANCING =============== 18471 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18471 LDB: ============= START OF LOAD BALANCING ============== 18471.2 LDB: Largest compute 5785 load 0.022466 is 18.7% of average load 0.120379 LDB: Average compute 0.001358 is 1.1% of average load 0.120379 LDB: TIME 18471.2 LOAD: AVG 0.120379 MAX 0.171727 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.668 MB LDB: TIME 18471.2 LOAD: AVG 0.120379 MAX 0.171727 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.668 MB LDB: TIME 18471.2 LOAD: AVG 0.120379 MAX 0.171727 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.668 MB LDB: ============== END OF LOAD BALANCING =============== 18471.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18471.2 PRESSURE: 7001000 29.6719 75.1909 70.2504 75.1913 0.775398 22.776 70.2499 22.7748 118.265 GPRESSURE: 7001000 51.5999 114.2 96.7898 143.422 53.1346 5.92527 78.2777 -28.3072 139.259 PRESSAVG: 7001000 -23.3646 24.7837 32.5364 24.7837 2.10152 4.07298 32.5364 4.07298 18.2834 GPRESSAVG: 7001000 -23.023 25.2325 32.2966 24.4534 2.03456 4.06202 32.8557 4.1579 18.5092 TIMING: 7001000 CPU: 18469.6, 0.00272514/step Wall: 18469.6, 0.00272514/step, 2.27019 hours remaining, 211.238281 MB of memory in use. ENERGY: 7001000 612.1758 1851.0721 1848.0664 115.3807 -212930.1275 18167.5332 0.0000 0.0000 34418.8814 -155917.0178 297.9669 -190335.8992 -155824.0068 298.6743 49.5706 81.3313 561798.9381 -0.9932 -0.8264 PRESSURE: 7002000 -81.4082 -95.5579 108.458 -95.558 -59.5667 -1.33768 108.457 -1.33822 -45.6694 GPRESSURE: 7002000 -67.8106 -60.6418 122.533 -135.059 -30.0521 -64.672 104.269 -23.4438 10.5751 PRESSAVG: 7002000 -36.5771 -26.2568 -8.29518 -26.2569 6.45818 7.9827 -8.2952 7.98273 11.6252 GPRESSAVG: 7002000 -36.3964 -26.4664 -8.24284 -26.2547 6.45702 7.9889 -8.03515 7.68482 11.3739 TIMING: 7002000 CPU: 18472.1, 0.00256523/step Wall: 18472.1, 0.00256523/step, 2.13627 hours remaining, 211.238281 MB of memory in use. ENERGY: 7002000 642.6571 1868.2623 1809.6007 104.3463 -212886.5244 18217.8932 0.0000 0.0000 34401.5252 -155842.2396 297.8166 -190243.7648 -155740.4239 299.1464 -62.2148 -29.0959 562012.6937 -6.1646 -6.1885 PRESSURE: 7003000 -235.48 84.0702 -27.8359 84.0697 -45.3318 20.4614 -27.8358 20.4607 -191.56 GPRESSURE: 7003000 -146.362 118.759 -15.7369 88.7499 -57.4146 -22.1539 -11.5563 38.9745 -159.75 PRESSAVG: 7003000 59.2295 -5.95372 -11.4317 -5.95371 -16.871 11.6783 -11.4316 11.6783 -32.3512 GPRESSAVG: 7003000 59.0914 -5.56597 -11.212 -6.36826 -16.8262 11.2085 -11.9803 12.0552 -32.6009 TIMING: 7003000 CPU: 18474.7, 0.00256585/step Wall: 18474.7, 0.00256585/step, 2.13607 hours remaining, 211.238281 MB of memory in use. ENERGY: 7003000 613.4575 1830.8899 1811.4695 113.4228 -212695.6067 17985.5940 0.0000 0.0000 34513.2630 -155827.5100 298.7840 -190340.7730 -155730.4819 299.2646 -157.4573 -121.1755 562428.1812 3.3358 3.2214 PRESSURE: 7004000 197.194 198.261 -111.529 198.261 11.1724 32.1807 -111.529 32.1801 67.1681 GPRESSURE: 7004000 195.714 227.719 -68.6006 181.209 69.8375 59.1621 -141.3 68.7981 119.309 PRESSAVG: 7004000 1.45805 2.29356 -20.666 2.29358 8.5325 3.86894 -20.666 3.86893 -11.8055 GPRESSAVG: 7004000 1.01309 2.13827 -21.1881 2.56981 8.7335 4.19852 -20.5726 4.15635 -11.524 TIMING: 7004000 CPU: 18477.3, 0.00259637/step Wall: 18477.3, 0.00259637/step, 2.16076 hours remaining, 211.238281 MB of memory in use. ENERGY: 7004000 641.4492 1867.0635 1831.8435 91.8824 -212966.6392 18332.3521 0.0000 0.0000 34713.6743 -155488.3742 300.5189 -190202.0484 -155402.7771 299.2062 91.8449 128.2869 562504.5183 -0.6050 -0.5925 LDB: ============= START OF LOAD BALANCING ============== 18481.3 LDB: ============== END OF LOAD BALANCING =============== 18481.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18481.3 LDB: ============= START OF LOAD BALANCING ============== 18481.6 LDB: Largest compute 5785 load 0.023261 is 19.3% of average load 0.120407 LDB: Average compute 0.001359 is 1.1% of average load 0.120407 LDB: TIME 18481.6 LOAD: AVG 0.120407 MAX 0.172077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.699 MB LDB: TIME 18481.6 LOAD: AVG 0.120407 MAX 0.172077 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.699 MB LDB: TIME 18481.6 LOAD: AVG 0.120407 MAX 0.172077 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18481.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18481.6 PRESSURE: 7005000 -143.937 82.4675 -122.445 82.4661 64.5923 162.592 -122.446 162.591 -53.1126 GPRESSURE: 7005000 -108.784 168.661 -146.06 -10.69 67.9042 183.758 -61.1445 136.41 21.4828 PRESSAVG: 7005000 32.2471 -14.9913 -2.60999 -14.9913 -19.153 17.1902 -2.60997 17.1902 -26.4953 GPRESSAVG: 7005000 32.4289 -14.7021 -2.44184 -15.1643 -19.189 17.4403 -2.3495 16.7666 -26.8321 TIMING: 7005000 CPU: 18479.9, 0.00258033/step Wall: 18479.9, 0.00258033/step, 2.14669 hours remaining, 210.210938 MB of memory in use. ENERGY: 7005000 662.2038 1878.6533 1835.8862 107.4434 -212756.6579 18160.3176 0.0000 0.0000 34559.2625 -155552.8911 299.1822 -190112.1536 -155450.5553 299.3401 -44.1523 -6.4658 562190.5402 -4.4671 -4.5307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7005000 WRITING COORDINATES TO RESTART FILE AT STEP 7005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7006000 125.723 -27.2511 -92.0124 -27.2509 120.259 -36.6769 -92.0137 -36.6765 -136.059 GPRESSURE: 7006000 149.214 63.5377 -65.4471 -100.148 158.549 44.2146 -65.483 -69.2482 -108.812 PRESSAVG: 7006000 2.93756 -23.9092 0.523475 -23.9092 5.99421 0.470347 0.523496 0.470321 -9.53257 GPRESSAVG: 7006000 2.74193 -24.2687 0.94239 -23.9694 5.89055 0.463681 0.48823 0.341901 -9.30863 TIMING: 7006000 CPU: 18482.5, 0.00262571/step Wall: 18482.5, 0.00262571/step, 2.18371 hours remaining, 210.414062 MB of memory in use. ENERGY: 7006000 647.6407 1853.2117 1811.0668 102.1108 -212921.5660 18204.1535 0.0000 0.0000 34561.9063 -155741.4761 299.2051 -190303.3824 -155640.4966 299.3136 36.6411 66.3169 561758.1110 -0.2003 -0.2254 PRESSURE: 7007000 54.4797 -36.0375 31.2721 -36.0367 70.4171 57.9576 31.2724 57.9569 -114.549 GPRESSURE: 7007000 125.479 -53.9449 -6.36924 51.0289 67.7088 29.574 111.118 229.397 -83.0311 PRESSAVG: 7007000 13.3788 -3.18687 18.6508 -3.18689 5.21194 -2.79987 18.6508 -2.79991 -19.8019 GPRESSAVG: 7007000 13.6138 -3.56207 18.369 -2.67423 5.26069 -2.58446 18.9321 -3.23411 -19.976 TIMING: 7007000 CPU: 18485.1, 0.00256112/step Wall: 18485.1, 0.00256112/step, 2.12929 hours remaining, 210.414062 MB of memory in use. ENERGY: 7007000 626.8777 1873.9705 1814.4743 100.6242 -213032.1134 18234.5191 0.0000 0.0000 34578.8761 -155802.7716 299.3520 -190381.6477 -155703.2011 299.1948 3.4491 36.7190 562035.0070 -0.4037 -0.3672 PRESSURE: 7008000 5.226 69.3118 80.1273 69.3121 47.1834 69.5105 80.1271 69.5119 -126.021 GPRESSURE: 7008000 0.660668 3.40706 86.3247 30.3686 100.802 66.9874 138.232 -0.472638 -77.8941 PRESSAVG: 7008000 -5.9143 -16.9431 6.41898 -16.9431 9.39485 -11.3254 6.41897 -11.3254 -12.0899 GPRESSAVG: 7008000 -5.88435 -16.5755 6.51976 -17.5116 9.37577 -11.4992 6.25991 -10.9513 -12.0424 TIMING: 7008000 CPU: 18487.6, 0.00256375/step Wall: 18487.6, 0.00256375/step, 2.13076 hours remaining, 210.414062 MB of memory in use. ENERGY: 7008000 623.8219 1868.9571 1832.8800 108.6543 -213086.1932 18182.8047 0.0000 0.0000 34573.4945 -155895.5808 299.3054 -190469.0753 -155797.5211 298.4957 -24.5372 7.8563 562912.7269 -2.8698 -2.8503 LDB: ============= START OF LOAD BALANCING ============== 18491.6 LDB: ============== END OF LOAD BALANCING =============== 18491.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18491.6 LDB: ============= START OF LOAD BALANCING ============== 18491.9 LDB: Largest compute 5785 load 0.022209 is 18.5% of average load 0.120324 LDB: Average compute 0.001356 is 1.1% of average load 0.120324 LDB: TIME 18491.9 LOAD: AVG 0.120324 MAX 0.170927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.473 MB LDB: TIME 18491.9 LOAD: AVG 0.120324 MAX 0.170927 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: TIME 18491.9 LOAD: AVG 0.120324 MAX 0.170927 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: ============== END OF LOAD BALANCING =============== 18491.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18491.9 PRESSURE: 7009000 -116.829 20.7186 -49.174 20.7198 355.578 -68.8005 -49.1735 -68.7993 55.1619 GPRESSURE: 7009000 -72.1579 8.57993 -96.7792 0.434546 344.728 -143.858 -97.7987 -47.8941 113.144 PRESSAVG: 7009000 4.67754 11.5529 -1.84561 11.5529 30.9392 -1.5566 -1.84559 -1.55655 -37.5318 GPRESSAVG: 7009000 4.67546 11.5646 -2.09907 11.4407 30.8427 -2.31586 -1.71384 -1.19889 -37.4071 TIMING: 7009000 CPU: 18490.3, 0.00264289/step Wall: 18490.3, 0.00264289/step, 2.1958 hours remaining, 210.281250 MB of memory in use. ENERGY: 7009000 643.7349 1925.4134 1828.9224 111.4818 -213120.5991 18183.4493 0.0000 0.0000 34741.0514 -155686.5458 300.7560 -190427.5973 -155586.5452 298.6367 97.9702 128.5715 561737.8460 -0.6384 -0.6296 PRESSURE: 7010000 195.907 -17.7057 42.757 -17.705 132.698 -44.0037 42.7558 -44.0036 -25.5506 GPRESSURE: 7010000 248.117 8.15754 60.7601 24.4549 129.449 -58.0812 58.2288 76.4663 29.8321 PRESSAVG: 7010000 9.27345 12.2492 24.766 12.2492 -17.6961 -25.4809 24.766 -25.4809 4.01231 GPRESSAVG: 7010000 9.4346 11.9346 25.1098 12.1884 -17.8362 -25.2744 24.3631 -25.3696 4.08678 TIMING: 7010000 CPU: 18492.8, 0.00255816/step Wall: 18492.8, 0.00255816/step, 2.1247 hours remaining, 210.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7010000 631.2962 1887.2840 1838.7118 105.3329 -212856.5371 18329.8151 0.0000 0.0000 34611.7074 -155452.3897 299.6362 -190064.0971 -155347.9512 300.1308 101.0181 135.7993 561929.1283 -1.4701 -1.4383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7010000 WRITING COORDINATES TO RESTART FILE AT STEP 7010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7011000 -1.09597 -240.106 52.9693 -240.105 -42.8441 -92.8455 52.9685 -92.8459 13.7338 GPRESSURE: 7011000 37.0756 -292.758 -21.9793 -224.383 -51.7984 -148.002 95.4462 9.10628 87.1618 PRESSAVG: 7011000 5.57117 25.0748 20.621 25.0748 -12.0578 10.2418 20.621 10.2418 16.5554 GPRESSAVG: 7011000 5.28972 25.2401 20.1045 24.9382 -11.8177 10.1589 20.6406 9.64538 16.4628 TIMING: 7011000 CPU: 18495.5, 0.0026426/step Wall: 18495.5, 0.0026426/step, 2.19409 hours remaining, 210.484375 MB of memory in use. ENERGY: 7011000 646.9250 1888.7992 1816.0686 105.8792 -212435.6754 17985.6358 0.0000 0.0000 34643.3966 -155348.9709 299.9105 -189992.3676 -155255.9882 300.0620 -10.0688 24.1463 562169.6432 3.3563 3.3116 PRESSURE: 7012000 46.1848 -162.735 -183.129 -162.736 273.751 62.7443 -183.128 62.7442 -146.57 GPRESSURE: 7012000 85.874 -199.47 -179.965 -107.36 236.649 93.5338 -174.244 120.761 -65.303 PRESSAVG: 7012000 -6.89725 -5.94306 -7.39792 -5.94303 -15.95 2.19718 -7.39793 2.19713 28.6992 GPRESSAVG: 7012000 -6.60063 -5.90998 -6.98754 -5.92583 -16.4701 2.39391 -7.43568 2.22256 28.8683 TIMING: 7012000 CPU: 18498, 0.00256674/step Wall: 18498, 0.00256674/step, 2.13039 hours remaining, 210.484375 MB of memory in use. ENERGY: 7012000 660.4294 1866.4577 1856.2529 104.3827 -212737.4839 18218.5511 0.0000 0.0000 34623.2584 -155408.1516 299.7362 -190031.4101 -155314.2605 300.1510 57.7886 85.7401 562852.9295 1.9506 1.9325 LDB: ============= START OF LOAD BALANCING ============== 18502 LDB: ============== END OF LOAD BALANCING =============== 18502 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18502 LDB: ============= START OF LOAD BALANCING ============== 18502.3 LDB: Largest compute 5785 load 0.022466 is 18.7% of average load 0.120363 LDB: Average compute 0.001360 is 1.1% of average load 0.120363 LDB: TIME 18502.3 LOAD: AVG 0.120363 MAX 0.170699 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.77 MB LDB: TIME 18502.3 LOAD: AVG 0.120363 MAX 0.170699 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.77 MB LDB: TIME 18502.3 LOAD: AVG 0.120363 MAX 0.170699 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18502.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18502.3 PRESSURE: 7013000 -72.1825 29.1632 158.096 29.1624 207.55 -6.83717 158.096 -6.8382 21.1828 GPRESSURE: 7013000 -47.3948 19.7605 227.738 46.3224 232.859 8.09812 153.791 -4.33094 77.7022 PRESSAVG: 7013000 13.6314 -16.1224 -3.89405 -16.1223 32.5025 5.98572 -3.89402 5.9857 -44.7885 GPRESSAVG: 7013000 13.6335 -16.3949 -3.90015 -15.7047 32.7981 6.15868 -3.76091 5.77304 -44.8748 TIMING: 7013000 CPU: 18500.6, 0.00257897/step Wall: 18500.6, 0.00257897/step, 2.13983 hours remaining, 209.910156 MB of memory in use. ENERGY: 7013000 635.7945 1900.3013 1830.9482 108.0598 -212712.8620 18166.5322 0.0000 0.0000 34489.0304 -155582.1956 298.5742 -190071.2261 -155487.9132 299.6698 52.1834 87.7220 562577.6426 0.4485 0.5189 PRESSURE: 7014000 160.117 -98.7837 -46.5884 -98.7848 233.923 19.4247 -46.5891 19.4244 70.2356 GPRESSURE: 7014000 221.938 -88.3516 -22.2961 -151.624 297.852 24.0558 1.48264 138.432 41.9672 PRESSAVG: 7014000 -8.89668 -1.23653 3.21819 -1.23654 43.638 26.2822 3.2182 26.2822 -42.7813 GPRESSAVG: 7014000 -8.95768 -1.56834 3.69599 -1.44668 43.4523 26.019 2.54484 26.3612 -42.5876 TIMING: 7014000 CPU: 18503.2, 0.00256508/step Wall: 18503.2, 0.00256508/step, 2.12759 hours remaining, 209.910156 MB of memory in use. ENERGY: 7014000 659.9372 1956.3616 1802.7385 108.3451 -213248.5481 18530.2452 0.0000 0.0000 34547.8682 -155643.0524 299.0835 -190190.9206 -155546.0758 299.7145 154.7585 187.2523 561715.6047 -2.6800 -2.6977 PRESSURE: 7015000 -255.124 -63.7278 -172.248 -63.728 -156.772 -50.3696 -172.248 -50.3699 -34.4949 GPRESSURE: 7015000 -202.948 -87.0881 -239.358 -81.5341 -167.684 -20.1409 -85.979 -38.2647 30.0876 PRESSAVG: 7015000 -3.286 1.02803 5.22187 1.02799 8.53481 -7.45179 5.22188 -7.45178 9.17769 GPRESSAVG: 7015000 -3.32907 1.36177 4.49637 0.997381 8.62311 -7.35282 5.39652 -7.07618 9.14311 TIMING: 7015000 CPU: 18505.7, 0.00256847/step Wall: 18505.7, 0.00256847/step, 2.12969 hours remaining, 209.910156 MB of memory in use. ENERGY: 7015000 672.7261 1886.4888 1833.4611 107.6291 -212806.2824 18171.3424 0.0000 0.0000 34512.2658 -155622.3691 298.7753 -190134.6350 -155526.4484 299.6200 -148.7969 -113.5146 565178.2588 4.8088 4.8124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7015000 WRITING COORDINATES TO RESTART FILE AT STEP 7015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7016000 -259.466 -141.943 47.9526 -141.944 -27.4516 -4.25854 47.9513 -4.26056 200.327 GPRESSURE: 7016000 -193.666 -139.588 27.6628 -152.209 28.0147 -76.6335 51.4457 10.3484 167.687 PRESSAVG: 7016000 39.2305 14.4111 14.6258 14.4111 -18.2046 12.7005 14.6258 12.7005 -26.2438 GPRESSAVG: 7016000 39.3599 14.5275 15.0608 14.3346 -18.0403 12.5056 14.525 12.6492 -26.183 TIMING: 7016000 CPU: 18508.5, 0.00274652/step Wall: 18508.5, 0.00274652/step, 2.27656 hours remaining, 209.910156 MB of memory in use. ENERGY: 7016000 629.0405 1838.0570 1807.2832 114.8526 -212841.1325 18197.0459 0.0000 0.0000 34609.0139 -155645.8395 299.6129 -190254.8534 -155549.6748 299.5340 -28.8637 0.6787 562712.0866 -1.7393 -1.6211 LDB: ============= START OF LOAD BALANCING ============== 18512.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18512.5 LDB: =============== DONE WITH MIGRATION ================ 18512.5 LDB: ============= START OF LOAD BALANCING ============== 18512.8 LDB: Largest compute 5785 load 0.023090 is 19.2% of average load 0.120338 LDB: Average compute 0.001358 is 1.1% of average load 0.120338 LDB: TIME 18512.8 LOAD: AVG 0.120338 MAX 0.173325 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.422 MB LDB: TIME 18512.8 LOAD: AVG 0.120338 MAX 0.173325 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.426 MB LDB: TIME 18512.8 LOAD: AVG 0.120338 MAX 0.173325 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18512.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18512.8 PRESSURE: 7017000 33.8143 -76.9073 -44.7559 -76.9069 -40.8474 69.9214 -44.7565 69.9221 100.743 GPRESSURE: 7017000 18.7995 -78.3889 -60.0567 -47.8925 1.89342 49.3404 -49.3174 123.564 191.079 PRESSAVG: 7017000 9.33962 17.7679 -6.53158 17.7679 4.74087 -1.73188 -6.53156 -1.73185 21.7244 GPRESSAVG: 7017000 9.35757 18.2179 -6.41188 17.9508 4.67865 -1.72237 -6.57627 -1.27713 21.9169 TIMING: 7017000 CPU: 18511.1, 0.0026064/step Wall: 18511.1, 0.0026064/step, 2.1597 hours remaining, 209.671875 MB of memory in use. ENERGY: 7017000 652.7212 1898.4928 1818.4110 112.6864 -213235.0858 18232.0099 0.0000 0.0000 34567.3992 -155953.3652 299.2526 -190520.7645 -155859.5450 299.2711 31.2365 70.5907 560835.6389 11.9350 11.9844 PRESSURE: 7018000 -130.536 -15.6773 80.6429 -15.6776 -200.275 122.863 80.6423 122.863 -242.498 GPRESSURE: 7018000 -115.356 16.5839 82.9947 24.6879 -150.39 137.855 125.945 58.6829 -219.99 PRESSAVG: 7018000 7.74957 -8.14322 -3.37545 -8.14323 9.53749 36.2969 -3.37545 36.2968 -14.717 GPRESSAVG: 7018000 7.75494 -8.31014 -3.57617 -8.08434 9.52122 36.328 -2.79285 35.6053 -14.5799 TIMING: 7018000 CPU: 18513.7, 0.00264778/step Wall: 18513.7, 0.00264778/step, 2.19324 hours remaining, 209.945312 MB of memory in use. ENERGY: 7018000 655.7632 1891.2899 1800.1842 111.3197 -212535.0033 17890.0499 0.0000 0.0000 34655.9884 -155530.4080 300.0196 -190186.3964 -155427.4681 299.2599 -191.1028 -161.9119 562110.8240 0.8567 0.8988 PRESSURE: 7019000 9.45345 -62.7449 12.4115 -62.7447 -140.444 -83.0783 12.4126 -83.0762 -204.848 GPRESSURE: 7019000 60.5206 -25.1606 16.792 -143.357 -109.917 -159.736 58.9671 -31.9258 -183.051 PRESSAVG: 7019000 34.5471 4.21921 12.4858 4.21922 -15.1378 -15.4925 12.4858 -15.4925 -14.3895 GPRESSAVG: 7019000 34.4251 3.91488 12.7866 4.30428 -15.045 -15.652 12.1653 -15.0884 -14.5243 TIMING: 7019000 CPU: 18516.3, 0.00256695/step Wall: 18516.3, 0.00256695/step, 2.12558 hours remaining, 209.945312 MB of memory in use. ENERGY: 7019000 657.6035 1890.5138 1841.3719 108.7072 -212880.9532 18353.3177 0.0000 0.0000 34306.3962 -155723.0428 296.9931 -190029.4390 -155630.2995 299.8376 -111.9462 -77.4825 563698.2696 1.6733 1.6186 PRESSURE: 7020000 405.182 75.2645 0.308302 75.2642 31.5839 -49.4773 0.30823 -49.4783 196.464 GPRESSURE: 7020000 437.575 115.263 -31.4603 98.1142 70.9681 -21.3424 27.7767 -25.486 222.085 PRESSAVG: 7020000 -13.4542 -4.90116 -8.57037 -4.90113 -19.5992 -32.3298 -8.57036 -32.3298 26.7652 GPRESSAVG: 7020000 -13.5608 -4.8569 -8.80329 -5.30909 -19.6715 -32.5999 -8.65082 -32.1487 26.8421 TIMING: 7020000 CPU: 18518.9, 0.00257043/step Wall: 18518.9, 0.00257043/step, 2.12775 hours remaining, 209.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7020000 659.8738 1937.7800 1846.3292 114.7861 -213192.6136 18482.7676 0.0000 0.0000 34788.0412 -155363.0358 301.1627 -190151.0770 -155268.5903 299.4186 211.0767 243.5427 561306.4694 -2.0961 -2.1301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7020000 WRITING COORDINATES TO RESTART FILE AT STEP 7020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18523 LDB: ============== END OF LOAD BALANCING =============== 18523 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18523 LDB: ============= START OF LOAD BALANCING ============== 18523.2 LDB: Largest compute 5785 load 0.022476 is 18.7% of average load 0.120400 LDB: Average compute 0.001353 is 1.1% of average load 0.120400 LDB: TIME 18523.2 LOAD: AVG 0.1204 MAX 0.172024 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 18523.2 LOAD: AVG 0.1204 MAX 0.172024 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.707 MB LDB: TIME 18523.2 LOAD: AVG 0.1204 MAX 0.172024 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.707 MB LDB: ============== END OF LOAD BALANCING =============== 18523.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18523.2 PRESSURE: 7021000 -24.7788 15.933 73.2323 15.933 -134.825 -92.5771 73.2312 -92.579 2.05997 GPRESSURE: 7021000 -27.9013 -18.2767 122.32 34.8938 -111.023 -30.2683 80.9779 -121.16 69.4693 PRESSAVG: 7021000 -25.8033 23.1645 -26.4731 23.1645 48.805 -23.7712 -26.4731 -23.7712 -10.5938 GPRESSAVG: 7021000 -25.5274 23.272 -26.5814 23.1972 48.6314 -23.4624 -26.544 -24.2047 -10.7662 TIMING: 7021000 CPU: 18521.5, 0.00264973/step Wall: 18521.5, 0.00264973/step, 2.19265 hours remaining, 211.691406 MB of memory in use. ENERGY: 7021000 649.6546 1887.7207 1837.5356 115.7662 -212782.9034 18197.4266 0.0000 0.0000 34444.8213 -155649.9784 298.1915 -190094.7998 -155559.9481 299.5208 -52.5145 -23.1518 562399.5382 4.1360 4.1126 PRESSURE: 7022000 -18.8829 142.858 220.558 142.858 -220.918 -167.825 220.558 -167.823 162.694 GPRESSURE: 7022000 40.8548 139.657 245.266 125.317 -143.639 -135.64 210.28 -213.772 142.527 PRESSAVG: 7022000 13.7895 5.4198 11.8426 5.41981 9.39055 -17.1311 11.8426 -17.131 -26.3761 GPRESSAVG: 7022000 13.8076 5.36943 12.4474 5.68029 9.44324 -16.9343 11.3761 -17.0558 -26.372 TIMING: 7022000 CPU: 18524.1, 0.00256743/step Wall: 18524.1, 0.00256743/step, 2.12383 hours remaining, 211.761719 MB of memory in use. ENERGY: 7022000 659.4787 1857.8072 1810.0323 103.3042 -213203.0816 18199.6933 0.0000 0.0000 34535.5744 -156037.1915 298.9771 -190572.7659 -155941.2990 299.2133 -25.7024 13.2476 561210.0097 -1.0654 -1.0404 PRESSURE: 7023000 -222.685 170.419 69.5805 170.418 -119.201 7.29876 69.5805 7.30071 -84.7648 GPRESSURE: 7023000 -186.439 255.132 83.6674 90.2785 -120.179 -22.0074 8.88102 -38.038 -33.6192 PRESSAVG: 7023000 -9.81893 16.5674 -2.1063 16.5674 -2.59551 -15.5595 -2.1063 -15.5595 30.9382 GPRESSAVG: 7023000 -9.60628 16.4896 -2.57548 16.3837 -2.60093 -15.4964 -1.79934 -16.0172 30.795 TIMING: 7023000 CPU: 18526.7, 0.00256235/step Wall: 18526.7, 0.00256235/step, 2.11892 hours remaining, 211.761719 MB of memory in use. ENERGY: 7023000 615.6784 1927.5237 1839.4744 112.1361 -212822.4410 17771.3522 0.0000 0.0000 34395.5761 -156160.7000 297.7651 -190556.2761 -156068.5390 298.6574 -142.2170 -113.4123 561602.8357 6.1746 6.1959 PRESSURE: 7024000 184.105 29.7457 -22.7498 29.7476 -100.43 -32.443 -22.7503 -32.4432 118.528 GPRESSURE: 7024000 212.057 54.4584 32.5512 32.2642 -68.4375 -69.2666 -27.9419 33.7707 146.996 PRESSAVG: 7024000 17.8916 9.8334 -23.0645 9.8334 -12.3041 35.6421 -23.0645 35.6421 -11.5207 GPRESSAVG: 7024000 17.7047 9.85345 -23.3894 10.2789 -12.2762 35.1081 -23.0525 36.1413 -11.0271 TIMING: 7024000 CPU: 18529.2, 0.00257099/step Wall: 18529.2, 0.00257099/step, 2.12535 hours remaining, 211.761719 MB of memory in use. ENERGY: 7024000 650.5340 1887.5066 1823.9278 114.5985 -213804.3431 18365.3849 0.0000 0.0000 34682.9809 -156279.4105 300.2532 -190962.3914 -156191.6518 297.9814 67.4009 96.8719 559477.3320 -1.9777 -1.8662 LDB: ============= START OF LOAD BALANCING ============== 18533.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18533.2 LDB: =============== DONE WITH MIGRATION ================ 18533.2 LDB: ============= START OF LOAD BALANCING ============== 18533.5 LDB: Largest compute 5785 load 0.023181 is 19.2% of average load 0.120430 LDB: Average compute 0.001353 is 1.1% of average load 0.120430 LDB: TIME 18533.5 LOAD: AVG 0.12043 MAX 0.171363 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.977 MB LDB: TIME 18533.5 LOAD: AVG 0.12043 MAX 0.171363 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.176 MB LDB: TIME 18533.5 LOAD: AVG 0.12043 MAX 0.171363 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.176 MB LDB: ============== END OF LOAD BALANCING =============== 18533.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18533.5 PRESSURE: 7025000 7.58542 73.5313 111.248 73.5322 110.066 69.8025 111.249 69.8023 28.4362 GPRESSURE: 7025000 40.304 57.0953 57.9141 22.5809 151.674 185.014 151.776 -29.4385 43.7761 PRESSAVG: 7025000 -9.35571 -1.02468 -1.87098 -1.02465 -10.5248 5.63848 -1.87099 5.63842 26.7232 GPRESSAVG: 7025000 -9.12715 -1.13125 -1.92099 -1.39217 -10.6403 6.07472 -2.00724 4.97437 26.4978 TIMING: 7025000 CPU: 18531.8, 0.00257984/step Wall: 18531.8, 0.00257984/step, 2.13195 hours remaining, 209.839844 MB of memory in use. ENERGY: 7025000 649.4355 1904.6744 1831.8460 105.4618 -213288.9040 18146.3258 0.0000 0.0000 34573.8077 -156077.3528 299.3081 -190651.1605 -155980.9041 298.2624 48.6957 78.5845 561328.3621 2.2809 2.2434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7025000 WRITING COORDINATES TO RESTART FILE AT STEP 7025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7026000 30.7391 -3.41209 101.155 -3.41161 -168.609 195.511 101.155 195.51 94.6272 GPRESSURE: 7026000 27.2767 -22.9207 77.9268 -47.2915 -76.5706 198.272 190.455 181.426 103.842 PRESSAVG: 7026000 -7.18563 3.60915 -1.37702 3.60913 45.2034 7.27869 -1.377 7.27866 -25.7991 GPRESSAVG: 7026000 -7.30524 3.83276 -1.12344 3.92005 45.1019 7.13999 -1.2865 7.62925 -25.4762 TIMING: 7026000 CPU: 18534.4, 0.00263249/step Wall: 18534.4, 0.00263249/step, 2.17473 hours remaining, 209.839844 MB of memory in use. ENERGY: 7026000 615.3503 1912.0548 1855.0482 105.4258 -213205.7616 18136.0868 0.0000 0.0000 34428.9283 -156152.8674 298.0539 -190581.7957 -156059.4911 298.3901 -14.4143 18.1828 563534.0565 4.0729 4.1068 PRESSURE: 7027000 247.867 -77.9874 11.8095 -77.9883 181.099 28.5996 11.8092 28.5985 329.628 GPRESSURE: 7027000 275.629 -110.708 -47.2546 -94.5398 271.363 95.2601 2.73804 -6.68841 305.749 PRESSAVG: 7027000 16.2416 2.10484 12.2406 2.10481 1.67933 -6.73429 12.2405 -6.73426 -13.7212 GPRESSAVG: 7027000 16.3553 2.07782 11.7135 2.00344 1.40721 -6.80302 12.262 -6.80197 -13.5862 TIMING: 7027000 CPU: 18537, 0.00256626/step Wall: 18537, 0.00256626/step, 2.1193 hours remaining, 209.839844 MB of memory in use. ENERGY: 7027000 672.0926 1839.3489 1826.7470 105.9147 -213859.3853 18711.3027 0.0000 0.0000 34638.2856 -156065.6938 299.8663 -190703.9794 -155964.0408 297.6836 252.8647 284.2470 560387.3691 1.3999 1.3921 PRESSURE: 7028000 54.4612 -5.89708 82.9623 -5.89692 -3.66627 -9.58626 82.9622 -9.58811 65.5604 GPRESSURE: 7028000 49.6416 -143.38 59.4435 34.4018 33.9241 63.5884 103.273 38.1255 143.676 PRESSAVG: 7028000 20.2829 13.3105 -12.7888 13.3105 -19.4723 2.7252 -12.7889 2.72517 0.890053 GPRESSAVG: 7028000 20.523 13.2016 -12.2797 12.9742 -19.2775 2.95301 -13.0093 2.18351 0.874109 TIMING: 7028000 CPU: 18539.6, 0.00256513/step Wall: 18539.6, 0.00256513/step, 2.11765 hours remaining, 209.839844 MB of memory in use. ENERGY: 7028000 647.2791 1867.4474 1873.0402 99.7356 -213245.2104 18324.2931 0.0000 0.0000 34603.0674 -155830.3477 299.5614 -190433.4150 -155745.5926 298.5824 38.7851 75.7471 561667.8549 0.5669 0.7066 LDB: ============= START OF LOAD BALANCING ============== 18543.6 LDB: ============== END OF LOAD BALANCING =============== 18543.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18543.6 LDB: ============= START OF LOAD BALANCING ============== 18543.8 LDB: Largest compute 5785 load 0.023699 is 19.7% of average load 0.120383 LDB: Average compute 0.001364 is 1.1% of average load 0.120383 LDB: TIME 18543.9 LOAD: AVG 0.120383 MAX 0.17317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.352 MB LDB: TIME 18543.9 LOAD: AVG 0.120383 MAX 0.17317 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.398 MB LDB: TIME 18543.9 LOAD: AVG 0.120383 MAX 0.17317 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18543.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18543.9 PRESSURE: 7029000 21.7133 -100.314 35.1483 -100.315 202.949 72.7386 35.1471 72.7378 60.1012 GPRESSURE: 7029000 57.6031 -131.919 3.81121 -29.2354 201.658 39.7923 17.4968 110.891 120.024 PRESSAVG: 7029000 -9.36919 4.32598 -16.1785 4.32597 -12.6384 3.95449 -16.1785 3.95454 5.26714 GPRESSAVG: 7029000 -9.35769 4.25519 -16.0588 4.72944 -12.6985 3.46326 -15.8395 4.10616 5.48114 TIMING: 7029000 CPU: 18542.2, 0.00258468/step Wall: 18542.2, 0.00258468/step, 2.13308 hours remaining, 211.937500 MB of memory in use. ENERGY: 7029000 618.0245 1876.9029 1827.7304 110.1194 -213527.8676 18516.4182 0.0000 0.0000 34353.4424 -156225.2297 297.4004 -190578.6721 -156132.5167 297.8161 94.9210 126.4282 562139.3097 -5.5801 -5.5250 PRESSURE: 7030000 -96.6472 69.7985 193.487 69.799 0.814508 90.4759 193.486 90.4772 -318.341 GPRESSURE: 7030000 -80.7558 -12.7444 118.498 78.345 77.0822 72.7059 219.179 137.301 -321.21 PRESSAVG: 7030000 -13.484 -9.75602 8.45139 -9.75602 16.6574 3.66984 8.45136 3.66986 -17.4823 GPRESSAVG: 7030000 -13.4934 -9.8512 8.26378 -9.70446 16.9178 3.89998 7.95253 3.63995 -17.7067 TIMING: 7030000 CPU: 18544.7, 0.00257303/step Wall: 18544.7, 0.00257303/step, 2.12275 hours remaining, 212.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7030000 683.6885 1868.2219 1836.1135 118.4452 -213176.2395 18058.3908 0.0000 0.0000 34470.5295 -156140.8501 298.4140 -190611.3795 -156049.4681 297.9493 -138.0580 -108.2947 562159.2887 -4.7697 -4.7608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7030000 WRITING COORDINATES TO RESTART FILE AT STEP 7030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7031000 127.643 16.5689 -58.1794 16.5686 -121.374 27.2899 -58.1789 27.2911 -6.25278 GPRESSURE: 7031000 174.369 3.55552 -14.127 46.1136 -99.9994 88.6624 9.52492 24.2378 18.6517 PRESSAVG: 7031000 16.2081 5.05561 -2.09203 5.05559 -17.7814 -7.23426 -2.09201 -7.23427 14.0521 GPRESSAVG: 7031000 16.4552 5.04971 -1.71431 4.95172 -17.9966 -7.12191 -1.53232 -6.79803 14.0277 TIMING: 7031000 CPU: 18547.4, 0.00266771/step Wall: 18547.4, 0.00266771/step, 2.20012 hours remaining, 212.265625 MB of memory in use. ENERGY: 7031000 638.3789 1882.1876 1857.9416 96.8849 -212932.1878 18309.0923 0.0000 0.0000 34196.7644 -155950.9381 296.0440 -190147.7026 -155847.0968 298.0236 0.0053 31.0071 562696.3684 4.1596 4.1621 PRESSURE: 7032000 94.2902 111.452 -96.6458 111.452 -96.0416 67.7324 -96.6463 67.7337 -134.324 GPRESSURE: 7032000 112.266 65.7203 -81.897 113.726 -73.3641 207.582 -22.2567 -7.89384 -76.2838 PRESSAVG: 7032000 37.407 7.8936 -7.16169 7.8936 -2.6221 7.36376 -7.1617 7.36383 -30.0561 GPRESSAVG: 7032000 36.9619 8.13354 -7.52108 7.52264 -2.32033 7.41316 -7.27965 7.02877 -29.7074 TIMING: 7032000 CPU: 18550, 0.00256454/step Wall: 18550, 0.00256454/step, 2.11432 hours remaining, 212.265625 MB of memory in use. ENERGY: 7032000 674.4844 1909.3481 1856.0464 104.2147 -212932.8000 18014.9096 0.0000 0.0000 34592.9205 -155780.8763 299.4736 -190373.7968 -155683.6309 298.6571 -45.3586 -12.4607 561332.7766 1.5763 1.6447 LDB: ============= START OF LOAD BALANCING ============== 18554 LDB: ============== END OF LOAD BALANCING =============== 18554 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18554 LDB: ============= START OF LOAD BALANCING ============== 18554.2 LDB: Largest compute 5785 load 0.023969 is 19.9% of average load 0.120502 LDB: Average compute 0.001362 is 1.1% of average load 0.120502 LDB: TIME 18554.2 LOAD: AVG 0.120502 MAX 0.174332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.215 MB LDB: TIME 18554.2 LOAD: AVG 0.120502 MAX 0.174332 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: TIME 18554.2 LOAD: AVG 0.120502 MAX 0.174332 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: ============== END OF LOAD BALANCING =============== 18554.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18554.3 PRESSURE: 7033000 -135.055 169.276 49.0203 169.278 -279.094 -73.2845 49.0208 -73.2852 40.5153 GPRESSURE: 7033000 -101.109 166.707 -47.8833 175.325 -226.872 -65.5988 152.237 -3.04668 54.4316 PRESSAVG: 7033000 -17.0153 13.5824 -11.8435 13.5824 4.50392 0.300646 -11.8435 0.300632 -5.3898 GPRESSAVG: 7033000 -16.6999 13.3633 -11.3232 14.0703 4.31685 0.343095 -11.9352 0.62175 -5.40698 TIMING: 7033000 CPU: 18552.5, 0.0025841/step Wall: 18552.5, 0.0025841/step, 2.12973 hours remaining, 211.269531 MB of memory in use. ENERGY: 7033000 607.4301 1881.2786 1851.3816 104.9771 -212936.0762 18072.4912 0.0000 0.0000 34634.9939 -155783.5237 299.8378 -190418.5176 -155690.7547 299.0035 -124.5445 -91.1831 562127.2631 -5.9671 -5.9300 PRESSURE: 7034000 1.20657 36.7984 -93.152 36.7982 114.125 96.7542 -93.1516 96.7543 65.4125 GPRESSURE: 7034000 48.4028 -83.0706 -143.038 55.7039 104.86 144.903 -81.2304 50.5403 121.277 PRESSAVG: 7034000 -3.27141 32.9463 12.2717 32.9464 1.11627 -5.0059 12.2717 -5.00586 10.9402 GPRESSAVG: 7034000 -3.4851 32.8844 11.677 33.0073 1.17197 -4.69574 12.1124 -5.22907 10.8016 TIMING: 7034000 CPU: 18555.1, 0.00256847/step Wall: 18555.1, 0.00256847/step, 2.11613 hours remaining, 211.335938 MB of memory in use. ENERGY: 7034000 668.4934 1914.8014 1819.2733 103.9663 -213191.3686 18467.8652 0.0000 0.0000 34508.7043 -155708.2647 298.7445 -190216.9689 -155619.1419 299.2919 60.2479 91.5133 562415.1739 2.9284 2.8295 PRESSURE: 7035000 -62.6896 82.039 91.5659 82.0396 -113.077 -17.0615 91.5658 -17.0605 -100.011 GPRESSURE: 7035000 -24.3413 88.4807 118.558 78.1693 -104.784 -3.62499 162.082 -26.5845 -52.5941 PRESSAVG: 7035000 -6.42871 7.43568 -5.66859 7.43567 -1.54422 1.65192 -5.66857 1.65194 8.1351 GPRESSAVG: 7035000 -6.42948 7.53051 -5.38298 7.18603 -1.54745 1.31092 -5.7555 1.94365 7.99894 TIMING: 7035000 CPU: 18557.7, 0.00257311/step Wall: 18557.7, 0.00257311/step, 2.11924 hours remaining, 211.335938 MB of memory in use. ENERGY: 7035000 662.1157 1881.8784 1818.5806 119.6656 -212600.6988 17839.1310 0.0000 0.0000 34604.7468 -155674.5807 299.5760 -190279.3275 -155576.8981 299.3543 -91.9257 -60.5730 561506.1392 0.0541 0.0073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7035000 WRITING COORDINATES TO RESTART FILE AT STEP 7035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7036000 -39.8998 -47.3071 141.31 -47.3061 -264.033 20.9809 141.31 20.9805 46.0097 GPRESSURE: 7036000 -18.6819 26.6056 143.609 -149.533 -272.309 -6.24476 190.207 54.7138 132.537 PRESSAVG: 7036000 -11.7592 -11.9957 -8.06727 -11.9958 -47.4148 -4.13772 -8.06729 -4.13776 36.1234 GPRESSAVG: 7036000 -11.689 -12.0154 -8.50092 -11.5764 -47.5814 -3.84714 -7.23715 -4.41807 36.3187 TIMING: 7036000 CPU: 18560.3, 0.00263983/step Wall: 18560.3, 0.00263983/step, 2.17346 hours remaining, 211.390625 MB of memory in use. ENERGY: 7036000 621.5701 1935.0031 1830.4403 102.6522 -212782.1038 17998.6701 0.0000 0.0000 34120.8617 -156172.9063 295.3869 -190293.7680 -156079.9231 298.2955 -85.9742 -52.8179 560981.4562 -7.6835 -7.6506 LDB: ============= START OF LOAD BALANCING ============== 18564.3 LDB: ============== END OF LOAD BALANCING =============== 18564.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18564.3 LDB: ============= START OF LOAD BALANCING ============== 18564.6 LDB: Largest compute 5785 load 0.024697 is 20.5% of average load 0.120370 LDB: Average compute 0.001361 is 1.1% of average load 0.120370 LDB: TIME 18564.6 LOAD: AVG 0.12037 MAX 0.168955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.352 MB LDB: TIME 18564.6 LOAD: AVG 0.12037 MAX 0.168955 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: TIME 18564.6 LOAD: AVG 0.12037 MAX 0.168955 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18564.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18564.6 PRESSURE: 7037000 -158.69 -27.7765 71.1309 -27.7774 56.2304 17.2056 71.131 17.2058 -285.982 GPRESSURE: 7037000 -134.67 -65.6614 59.6728 30.2497 110.759 -46.1747 24.4195 43.1217 -262.665 PRESSAVG: 7037000 8.49164 8.92179 17.8758 8.92174 -4.62626 17.1904 17.8758 17.1904 13.1358 GPRESSAVG: 7037000 8.63946 8.6756 18.1339 8.6638 -4.62262 17.292 17.1222 17.3175 13.2265 TIMING: 7037000 CPU: 18562.9, 0.00257989/step Wall: 18562.9, 0.00257989/step, 2.12339 hours remaining, 209.648438 MB of memory in use. ENERGY: 7037000 624.0984 1848.1344 1820.0461 100.1293 -213126.6255 18101.7776 0.0000 0.0000 34562.3231 -156070.1166 299.2087 -190632.4397 -155976.0761 298.3560 -129.4805 -95.5253 563612.9855 5.6671 5.7478 PRESSURE: 7038000 22.2363 -74.3412 19.5226 -74.3398 -74.4863 2.08563 19.5221 2.08606 -77.0402 GPRESSURE: 7038000 137.919 -37.4439 13.5401 -87.1325 -66.5256 -94.6444 49.7924 66.5372 -98.6594 PRESSAVG: 7038000 0.488297 -7.08215 3.28148 -7.08217 -1.32328 7.49733 3.28147 7.49736 -3.35383 GPRESSAVG: 7038000 0.520865 -6.88482 3.33424 -6.98231 -1.28251 7.62075 3.36017 7.62985 -3.49855 TIMING: 7038000 CPU: 18565.5, 0.00255999/step Wall: 18565.5, 0.00255999/step, 2.1063 hours remaining, 209.648438 MB of memory in use. ENERGY: 7038000 701.5885 1864.3121 1833.4862 105.8709 -213241.1905 18188.1131 0.0000 0.0000 34451.0852 -156096.7345 298.2457 -190547.8197 -156009.0990 298.2270 -43.0967 -9.0887 562290.7107 -1.3963 -1.4201 PRESSURE: 7039000 -161.135 2.08553 -53.2449 2.0859 26.1235 -117.036 -53.2451 -117.036 -125.268 GPRESSURE: 7039000 -136.402 80.5254 -89.8149 51.446 92.9087 -188.365 -29.9561 -61.6606 -124.425 PRESSAVG: 7039000 32.1646 -12.3609 -0.722721 -12.3609 -3.20376 14.1706 -0.722683 14.1706 -15.5218 GPRESSAVG: 7039000 31.9071 -12.5032 -0.863043 -12.5725 -3.07748 14.309 -0.411872 13.7314 -15.4523 TIMING: 7039000 CPU: 18568, 0.00256515/step Wall: 18568, 0.00256515/step, 2.10984 hours remaining, 209.648438 MB of memory in use. ENERGY: 7039000 648.9367 1877.7821 1842.0183 102.7174 -213207.5490 18185.3543 0.0000 0.0000 34587.4260 -155963.3143 299.4260 -190550.7403 -155866.3282 298.2901 -86.7600 -55.9727 560560.8723 4.4797 4.4591 PRESSURE: 7040000 -32.301 117.731 -12.3225 117.732 116.22 -33.9892 -12.3231 -33.9889 -106.834 GPRESSURE: 7040000 -16.4954 47.7642 47.5884 108.673 153.005 -35.6416 -107.451 -46.1404 -70.8374 PRESSAVG: 7040000 -38.4144 -9.46739 -11.8195 -9.4674 1.17104 -2.17821 -11.8195 -2.17821 33.9772 GPRESSAVG: 7040000 -38.2411 -9.47364 -11.6652 -9.57457 1.04942 -2.33892 -11.8332 -2.15092 34.2441 TIMING: 7040000 CPU: 18570.6, 0.00257196/step Wall: 18570.6, 0.00257195/step, 2.11472 hours remaining, 209.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7040000 617.7255 1920.5129 1803.2056 112.0150 -212841.7892 18118.7498 0.0000 0.0000 34465.1791 -155804.4014 298.3677 -190269.5805 -155705.4917 299.3450 -7.6383 21.8908 561604.5411 -1.0887 -0.9825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7040000 WRITING COORDINATES TO RESTART FILE AT STEP 7040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18574.6 LDB: ============== END OF LOAD BALANCING =============== 18574.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18574.6 LDB: ============= START OF LOAD BALANCING ============== 18574.9 LDB: Largest compute 5786 load 0.023381 is 19.4% of average load 0.120434 LDB: Average compute 0.001361 is 1.1% of average load 0.120434 LDB: TIME 18574.9 LOAD: AVG 0.120434 MAX 0.17062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.441 MB LDB: TIME 18574.9 LOAD: AVG 0.120434 MAX 0.17062 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.641 MB LDB: TIME 18574.9 LOAD: AVG 0.120434 MAX 0.17062 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18574.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18574.9 PRESSURE: 7041000 236.579 4.60631 2.16573 4.60729 61.5107 -241.643 2.16607 -241.644 13.1068 GPRESSURE: 7041000 303.683 36.651 31.323 32.3137 91.0864 -210.252 20.224 -228.542 14.3786 PRESSAVG: 7041000 -32.7972 -18.653 -9.95124 -18.653 5.45396 24.2455 -9.95121 24.2455 4.64166 GPRESSAVG: 7041000 -32.7264 -18.8218 -10.0836 -18.4489 5.66608 24.1885 -10.2977 24.2891 4.45164 TIMING: 7041000 CPU: 18573.2, 0.00259765/step Wall: 18573.2, 0.00259765/step, 2.13513 hours remaining, 210.929688 MB of memory in use. ENERGY: 7041000 655.8803 1867.1347 1835.8387 92.7696 -212809.5895 18252.4642 0.0000 0.0000 34624.9269 -155480.5751 299.7507 -190105.5020 -155393.8305 299.2793 103.7322 136.3826 562204.5560 -7.5672 -7.5362 PRESSURE: 7042000 -73.3631 77.3346 -26.8035 77.3345 -102.675 -77.4421 -26.8038 -77.442 -62.9379 GPRESSURE: 7042000 -81.0682 119.658 -143.481 76.9318 -17.8807 -90.0258 -63.5366 -17.7612 -50.7959 PRESSAVG: 7042000 51.1167 4.87126 -17.6286 4.87125 -4.14676 -14.9373 -17.6286 -14.9373 -29.9426 GPRESSAVG: 7042000 51.2261 4.9043 -17.7718 4.61896 -4.28156 -14.6035 -17.3863 -15.0247 -30.0472 TIMING: 7042000 CPU: 18575.8, 0.0025636/step Wall: 18575.8, 0.0025636/step, 2.10643 hours remaining, 210.929688 MB of memory in use. ENERGY: 7042000 644.7405 1885.3903 1818.2449 118.8145 -212344.3907 17975.6474 0.0000 0.0000 34718.8406 -155182.7125 300.5637 -189901.5532 -155087.4276 300.3668 -79.6587 -49.9150 562338.7762 5.6758 5.6325 PRESSURE: 7043000 139.002 10.6969 215.126 10.6967 -44.5622 15.3169 215.127 15.3171 -64.5595 GPRESSURE: 7043000 132.45 8.81299 152.224 91.8189 29.262 31.1417 119.139 63.3621 -37.7658 PRESSAVG: 7043000 16.4098 18.2717 14.5917 18.2716 -20.2194 12.8613 14.5917 12.8613 -5.01635 GPRESSAVG: 7043000 16.3099 18.7003 14.8158 18.1291 -20.1545 12.6071 14.1258 13.2168 -5.25428 TIMING: 7043000 CPU: 18578.3, 0.00256015/step Wall: 18578.3, 0.00256015/step, 2.10287 hours remaining, 210.929688 MB of memory in use. ENERGY: 7043000 648.1302 1885.5700 1827.4042 102.4836 -212624.1934 18107.2942 0.0000 0.0000 34591.6928 -155461.6183 299.4629 -190053.3112 -155370.6981 300.3953 9.9599 41.3155 563849.6202 -2.9420 -3.0330 PRESSURE: 7044000 -102.194 -116.088 -23.0108 -116.088 -81.45 -37.8025 -23.0103 -37.8022 66.7648 GPRESSURE: 7044000 -73.2579 -133.057 -97.9598 -109.311 -8.75419 -58.2506 21.3831 -49.7649 55.511 PRESSAVG: 7044000 -27.96 6.37771 4.35546 6.37771 56.1519 7.73006 4.35548 7.73002 -8.05516 GPRESSAVG: 7044000 -28.1105 6.02253 4.11727 6.35479 56.1392 8.32159 4.64567 7.23449 -7.92006 TIMING: 7044000 CPU: 18580.9, 0.00256056/step Wall: 18580.9, 0.00256056/step, 2.10251 hours remaining, 210.929688 MB of memory in use. ENERGY: 7044000 639.4764 1898.9705 1810.4403 100.8509 -212698.1134 18176.4487 0.0000 0.0000 34502.8959 -155569.0306 298.6942 -190071.9265 -155476.1007 300.1477 -38.9597 -8.8337 561498.1101 6.7122 6.7029 LDB: ============= START OF LOAD BALANCING ============== 18584.9 LDB: ============== END OF LOAD BALANCING =============== 18584.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18584.9 LDB: ============= START OF LOAD BALANCING ============== 18585.2 LDB: Largest compute 5785 load 0.023034 is 19.1% of average load 0.120360 LDB: Average compute 0.001363 is 1.1% of average load 0.120360 LDB: TIME 18585.2 LOAD: AVG 0.12036 MAX 0.170597 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.23 MB LDB: TIME 18585.2 LOAD: AVG 0.12036 MAX 0.170597 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: TIME 18585.2 LOAD: AVG 0.12036 MAX 0.170597 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18585.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18585.2 PRESSURE: 7045000 -206.016 -41.9626 -5.21337 -41.9638 -67.3649 -202.21 -5.21343 -202.211 -108.356 GPRESSURE: 7045000 -132.68 -70.4227 -78.8042 15.0706 -21.6212 -191.559 141.039 -113.635 -130.58 PRESSAVG: 7045000 -4.1663 4.08108 31.8221 4.08106 46.7078 -37.689 31.8221 -37.6891 -27.6072 GPRESSAVG: 7045000 -3.97124 3.97152 31.96 3.7346 46.4949 -37.9336 31.7436 -37.4346 -27.7223 TIMING: 7045000 CPU: 18583.5, 0.00259604/step Wall: 18583.5, 0.00259604/step, 2.13092 hours remaining, 209.207031 MB of memory in use. ENERGY: 7045000 674.4015 1899.0065 1820.9801 110.6608 -212820.2782 18132.0896 0.0000 0.0000 34444.4932 -155738.6465 298.1886 -190183.1397 -155647.7872 299.7560 -127.2458 -94.9604 562399.6231 4.9781 4.9338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7045000 WRITING COORDINATES TO RESTART FILE AT STEP 7045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7046000 1.60306 243.504 25.9833 243.505 -63.9775 65.0663 25.9835 65.0673 -60.9122 GPRESSURE: 7046000 44.1549 217.724 47.2986 185.831 -43.0882 -29.3832 17.8522 115.085 -27.1521 PRESSAVG: 7046000 6.62423 0.581638 18.9164 0.581644 4.94642 12.8134 18.9164 12.8134 -9.83389 GPRESSAVG: 7046000 6.49185 0.315996 18.3967 1.11257 4.56688 12.6344 18.8142 13.2038 -9.51856 TIMING: 7046000 CPU: 18586.1, 0.00263699/step Wall: 18586.1, 0.00263699/step, 2.16379 hours remaining, 209.207031 MB of memory in use. ENERGY: 7046000 644.0708 1924.2188 1819.7993 107.6774 -212736.7119 17995.7701 0.0000 0.0000 34561.1404 -155684.0352 299.1984 -190245.1756 -155583.8551 299.2841 -41.0956 -8.6951 561638.0285 0.5789 0.5134 PRESSURE: 7047000 -102.369 -110.613 159.065 -110.613 -186.893 -123.939 159.065 -123.938 -290.923 GPRESSURE: 7047000 -137.222 -101.973 151.008 -203.299 -112.636 -169.541 169.601 -89.8007 -245.081 PRESSAVG: 7047000 -3.9428 3.84539 3.20187 3.84539 43.2057 -22.9895 3.20186 -22.9895 -37.5945 GPRESSAVG: 7047000 -3.99099 4.00718 3.45407 3.62844 43.0894 -23.1468 3.5913 -23.2424 -37.769 TIMING: 7047000 CPU: 18588.7, 0.00255958/step Wall: 18588.7, 0.00255958/step, 2.09957 hours remaining, 209.207031 MB of memory in use. ENERGY: 7047000 648.0807 1886.7811 1811.2279 111.5828 -212549.4303 17690.6697 0.0000 0.0000 34569.4453 -155831.6428 299.2703 -190401.0881 -155734.5176 298.2658 -193.3949 -164.9794 562488.2901 0.5561 0.4431 PRESSURE: 7048000 -161.913 57.3533 55.4695 57.3538 -72.4971 147.168 55.4682 147.17 -123.154 GPRESSURE: 7048000 -114.393 64.6754 14.8447 19.296 -76.0147 206.128 45.8516 123.176 -68.8817 PRESSAVG: 7048000 -15.1713 -6.27001 5.05739 -6.27001 -11.6097 -48.7097 5.05739 -48.7097 36.5093 GPRESSAVG: 7048000 -15.3029 -6.20604 5.25387 -6.42969 -11.5801 -48.3833 4.54022 -48.5626 36.3985 TIMING: 7048000 CPU: 18591.2, 0.00256214/step Wall: 18591.2, 0.00256214/step, 2.10095 hours remaining, 209.207031 MB of memory in use. ENERGY: 7048000 644.4880 1893.1719 1816.2694 94.7929 -212484.8328 17809.9801 0.0000 0.0000 34644.2687 -155581.8619 299.9181 -190226.1306 -155483.6631 299.3846 -119.1881 -86.4300 561055.8658 3.2428 3.1718 LDB: ============= START OF LOAD BALANCING ============== 18595.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18595.3 LDB: =============== DONE WITH MIGRATION ================ 18595.3 LDB: ============= START OF LOAD BALANCING ============== 18595.5 LDB: Largest compute 5785 load 0.023230 is 19.3% of average load 0.120353 LDB: Average compute 0.001365 is 1.1% of average load 0.120353 LDB: TIME 18595.5 LOAD: AVG 0.120353 MAX 0.168739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.492 MB LDB: TIME 18595.5 LOAD: AVG 0.120353 MAX 0.168739 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.496 MB LDB: TIME 18595.5 LOAD: AVG 0.120353 MAX 0.168739 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18595.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18595.5 PRESSURE: 7049000 176.056 -2.9115 -100.127 -2.91158 -227.295 69.8958 -100.126 69.8966 212.399 GPRESSURE: 7049000 218.995 -56.5145 -42.8224 37.6742 -203.151 57.4442 -79.747 76.8612 239.658 PRESSAVG: 7049000 20.898 -0.979414 -9.94908 -0.979429 -21.6963 9.52443 -9.94909 9.52441 -0.220107 GPRESSAVG: 7049000 21.0083 -1.30044 -10.2119 -0.65935 -21.8065 9.43441 -9.58238 9.3916 -0.06493 TIMING: 7049000 CPU: 18593.8, 0.00257886/step Wall: 18593.8, 0.00257886/step, 2.11395 hours remaining, 209.863281 MB of memory in use. ENERGY: 7049000 638.9443 1854.9340 1806.3289 123.4465 -212646.9572 18150.6176 0.0000 0.0000 34738.8242 -155333.8617 300.7367 -190072.6859 -155234.8800 300.2298 53.7200 85.1673 562913.9248 -0.3395 -0.2877 PRESSURE: 7050000 -57.2946 -34.7217 247.359 -34.7223 97.645 -64.3066 247.359 -64.3046 146.499 GPRESSURE: 7050000 -28.7006 51.0251 175.464 -75.1 133.576 -91.9034 216.387 -79.5335 191.209 PRESSAVG: 7050000 10.5221 -22.2935 -1.07014 -22.2936 -22.0516 -12.0341 -1.07014 -12.0341 11.133 GPRESSAVG: 7050000 10.5151 -21.9468 -0.839989 -22.5409 -22.2515 -12.1063 -1.26335 -12.3434 11.1008 TIMING: 7050000 CPU: 18596.4, 0.00256759/step Wall: 18596.4, 0.00256759/step, 2.104 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7050000 609.1077 1831.1338 1811.4820 107.0894 -212880.4710 18264.7239 0.0000 0.0000 34625.8847 -155631.0496 299.7589 -190256.9342 -155542.5650 300.3623 62.2831 98.6947 560948.3443 -0.1322 -0.2119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7050000 WRITING COORDINATES TO RESTART FILE AT STEP 7050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7051000 216.864 -4.51385 -111.295 -4.51223 -174.87 111.077 -111.295 111.076 79.1432 GPRESSURE: 7051000 205.691 51.3652 -119.372 -41.599 -139.579 108.208 -191.075 33.332 146.001 PRESSAVG: 7051000 -1.70198 10.5277 10.8412 10.5278 -15.2204 36.2158 10.8412 36.2158 29.3403 GPRESSAVG: 7051000 -1.73146 10.6568 10.9089 10.8206 -15.2671 36.4714 10.8862 36.6713 29.487 TIMING: 7051000 CPU: 18601.2, 0.00485062/step Wall: 18601.2, 0.00485062/step, 3.97346 hours remaining, 209.863281 MB of memory in use. ENERGY: 7051000 653.9695 1918.5155 1799.0707 109.3317 -213110.9814 18205.4186 0.0000 0.0000 34556.6738 -155868.0016 299.1598 -190424.6754 -155771.6058 299.3092 40.3793 70.7043 561095.6915 4.1393 4.1628 PRESSURE: 7052000 115.246 -142.52 -17.9375 -142.521 33.6148 90.077 -17.9375 90.077 261.043 GPRESSURE: 7052000 150.601 -181.557 112.628 -115.226 25.4324 28.5939 -77.7887 132.42 333.549 PRESSAVG: 7052000 -13.7584 27.0398 3.35265 27.0398 2.89212 -14.0899 3.35261 -14.09 1.63476 GPRESSAVG: 7052000 -13.7043 27.1175 3.02513 27.0057 3.33239 -14.2797 2.70659 -14.2473 1.30438 TIMING: 7052000 CPU: 18603.8, 0.00256657/step Wall: 18603.8, 0.00256657/step, 2.10173 hours remaining, 209.863281 MB of memory in use. ENERGY: 7052000 609.8328 1886.7622 1818.3504 103.8630 -213244.5318 18407.5921 0.0000 0.0000 34599.4693 -155818.6620 299.5303 -190418.1313 -155720.5049 299.4719 136.6345 169.8608 562928.8271 -3.0772 -3.0225 LDB: ============= START OF LOAD BALANCING ============== 18607.8 LDB: ============== END OF LOAD BALANCING =============== 18607.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18607.8 LDB: ============= START OF LOAD BALANCING ============== 18608.1 LDB: Largest compute 5784 load 0.023551 is 19.6% of average load 0.120303 LDB: Average compute 0.001365 is 1.1% of average load 0.120303 LDB: TIME 18608.1 LOAD: AVG 0.120303 MAX 0.167203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 18608.1 LOAD: AVG 0.120303 MAX 0.167203 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: TIME 18608.1 LOAD: AVG 0.120303 MAX 0.167203 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18608.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18608.1 PRESSURE: 7053000 -185.039 28.6134 -94.7478 28.6148 -9.75319 105.987 -94.7488 105.988 126.482 GPRESSURE: 7053000 -88.5338 50.5976 -45.1234 4.85491 -30.9835 82.6759 -111.463 67.4686 161.253 PRESSAVG: 7053000 11.4224 18.6052 39.0726 18.6052 -28.6281 -7.10745 39.0726 -7.10744 27.6917 GPRESSAVG: 7053000 11.5071 18.2244 39.3091 18.8999 -28.6813 -7.12128 39.6697 -6.96471 27.8212 TIMING: 7053000 CPU: 18606.4, 0.00257463/step Wall: 18606.4, 0.00257463/step, 2.10762 hours remaining, 211.144531 MB of memory in use. ENERGY: 7053000 629.5438 1834.5043 1829.8202 108.0051 -213086.2321 18155.4117 0.0000 0.0000 34801.4623 -155727.4848 301.2789 -190528.9471 -155633.7135 299.4584 -22.7700 13.9120 560725.2778 3.4953 3.5490 PRESSURE: 7054000 118.648 -6.0701 44.894 -6.07047 155.912 141.081 44.8943 141.082 184.201 GPRESSURE: 7054000 83.1707 -17.5491 19.6653 -60.9621 215.289 149.964 -10.8846 109.772 248.832 PRESSAVG: 7054000 -8.36537 7.0226 -8.83005 7.02262 -2.60281 -5.80858 -8.83005 -5.80857 15.5502 GPRESSAVG: 7054000 -8.17504 7.56824 -8.9584 6.83841 -2.72646 -6.06167 -9.2749 -5.82507 15.4287 TIMING: 7054000 CPU: 18608.9, 0.00256581/step Wall: 18608.9, 0.00256581/step, 2.09969 hours remaining, 211.144531 MB of memory in use. ENERGY: 7054000 616.4908 1896.9246 1815.8974 104.6761 -212833.0196 18118.7527 0.0000 0.0000 34465.8071 -155814.4709 298.3731 -190280.2780 -155718.4970 299.4071 152.9200 182.4305 560948.0262 1.5273 1.5091 PRESSURE: 7055000 -133.336 -1.54079 10.62 -1.54136 154.803 -64.8221 10.6203 -64.8215 58.2338 GPRESSURE: 7055000 -78.9677 85.0317 10.675 18.1973 172.895 -43.9002 -33.8074 -51.3818 73.3059 PRESSAVG: 7055000 -39.2575 9.38118 5.63196 9.38119 13.5851 2.36132 5.63192 2.36136 26.0378 GPRESSAVG: 7055000 -39.1751 9.01429 5.65926 9.39462 13.4722 2.49509 5.68224 2.48659 26.0413 TIMING: 7055000 CPU: 18611.5, 0.00256373/step Wall: 18611.5, 0.00256373/step, 2.09727 hours remaining, 211.144531 MB of memory in use. ENERGY: 7055000 634.0396 1900.9172 1858.6809 112.2507 -212993.6927 18242.9958 0.0000 0.0000 34317.7332 -155927.0755 297.0913 -190244.8087 -155833.0873 298.7590 26.5668 55.7443 562566.9784 0.1218 0.1128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7055000 WRITING COORDINATES TO RESTART FILE AT STEP 7055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7056000 188.573 -35.1165 154.003 -35.1158 -212.279 164.144 154.003 164.143 -123.363 GPRESSURE: 7056000 205.23 -58.1115 136.283 -105.682 -131.349 169.325 117.076 106.822 -124.297 PRESSAVG: 7056000 -25.2268 -5.97506 0.910051 -5.97504 45.0823 35.474 0.910069 35.474 -15.5612 GPRESSAVG: 7056000 -25.1708 -6.04785 0.606962 -5.74177 45.313 35.6139 0.673651 34.9889 -15.887 TIMING: 7056000 CPU: 18614.1, 0.00257315/step Wall: 18614.1, 0.00257316/step, 2.10427 hours remaining, 211.144531 MB of memory in use. ENERGY: 7056000 666.1331 1892.0799 1826.4994 118.5740 -212648.2755 18164.2555 0.0000 0.0000 34545.7573 -155434.9763 299.0653 -189980.7336 -155341.9857 299.6062 -49.0230 -16.8055 561816.5684 1.4314 1.4184 LDB: ============= START OF LOAD BALANCING ============== 18618.1 LDB: ============== END OF LOAD BALANCING =============== 18618.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18618.1 LDB: ============= START OF LOAD BALANCING ============== 18618.4 LDB: Largest compute 5784 load 0.022627 is 18.8% of average load 0.120445 LDB: Average compute 0.001361 is 1.1% of average load 0.120445 LDB: TIME 18618.4 LOAD: AVG 0.120445 MAX 0.166808 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.434 MB LDB: TIME 18618.4 LOAD: AVG 0.120445 MAX 0.166808 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: TIME 18618.4 LOAD: AVG 0.120445 MAX 0.166808 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: ============== END OF LOAD BALANCING =============== 18618.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18618.4 PRESSURE: 7057000 -238.226 -93.9888 -90.6278 -93.9884 -175.742 66.2953 -90.6284 66.2949 -138.347 GPRESSURE: 7057000 -246.572 -16.4402 -84.8839 -124.9 -116.873 71.2658 -140.266 122.536 -98.818 PRESSAVG: 7057000 45.7174 -20.7183 3.41026 -20.7183 40.2936 -8.79782 3.41024 -8.79782 -51.7348 GPRESSAVG: 7057000 45.541 -20.3655 3.35602 -21.3152 40.0777 -8.54686 3.40352 -9.03828 -51.4331 TIMING: 7057000 CPU: 18616.7, 0.00257528/step Wall: 18616.7, 0.00257528/step, 2.10529 hours remaining, 209.863281 MB of memory in use. ENERGY: 7057000 625.5168 1868.2189 1827.8315 113.7320 -212306.7214 17795.8970 0.0000 0.0000 34510.7118 -155564.8134 298.7619 -190075.5252 -155463.0623 299.5326 -184.1051 -154.0879 562595.4830 11.4254 11.3952 PRESSURE: 7058000 -141.606 -54.112 90.9665 -54.1119 -312.636 25.9931 90.9674 25.9938 118.384 GPRESSURE: 7058000 -108.571 -4.72345 150.476 -30.1641 -290.128 44.6784 4.59633 45.1479 172.924 PRESSAVG: 7058000 51.9864 -17.2151 -5.72973 -17.2152 -56.8621 14.6879 -5.72977 14.6878 6.38268 GPRESSAVG: 7058000 51.8872 -17.4012 -5.32768 -16.9654 -56.4128 14.1105 -5.80506 15.3416 6.02834 TIMING: 7058000 CPU: 18619.2, 0.00255797/step Wall: 18619.2, 0.00255797/step, 2.09043 hours remaining, 209.863281 MB of memory in use. ENERGY: 7058000 639.1332 1876.7585 1805.0048 109.1193 -212692.3155 17998.3573 0.0000 0.0000 34441.1225 -155822.8199 298.1594 -190263.9424 -155718.7743 299.0955 -111.9527 -75.2587 562788.0860 0.5023 0.5009 PRESSURE: 7059000 184.466 87.2545 5.36709 87.2551 -24.0702 -89.0532 5.36738 -89.0541 -188.216 GPRESSURE: 7059000 220.871 49.7969 -18.2146 54.4228 -31.8566 -64.72 -96.9999 -32.7994 -106.46 PRESSAVG: 7059000 7.51095 -16.4869 -8.33455 -16.4869 -28.4739 10.1482 -8.33455 10.1482 14.0518 GPRESSAVG: 7059000 7.63607 -16.4605 -8.60075 -16.896 -28.8237 10.7241 -8.65206 9.72314 14.3229 TIMING: 7059000 CPU: 18621.8, 0.00255818/step Wall: 18621.8, 0.00255818/step, 2.08989 hours remaining, 209.988281 MB of memory in use. ENERGY: 7059000 666.0944 1952.5536 1839.8205 107.1281 -212968.2925 18220.1244 0.0000 0.0000 34408.3244 -155774.2472 297.8755 -190182.5715 -155671.0659 299.4997 -9.2733 27.5179 562862.6821 -2.3037 -2.2883 PRESSURE: 7060000 -128.496 -146.101 121.727 -146.102 -215.08 137.319 121.728 137.32 -71.32 GPRESSURE: 7060000 -36.3035 -157.079 170.047 -59.5205 -247.153 75.5904 124.015 163.125 -42.7939 PRESSAVG: 7060000 -14.6755 -30.0262 19.4004 -30.0262 -1.57612 15.9654 19.4004 15.9654 1.83886 GPRESSAVG: 7060000 -14.596 -29.8948 19.1889 -29.7604 -1.60572 15.9328 20.2701 15.9086 1.84058 TIMING: 7060000 CPU: 18624.3, 0.0025663/step Wall: 18624.3, 0.0025663/step, 2.09582 hours remaining, 209.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7060000 666.0962 1946.5151 1829.3915 103.3825 -212986.8225 18232.5017 0.0000 0.0000 34449.7575 -155759.1781 298.2342 -190208.9356 -155663.5277 299.3858 -138.2986 -108.7500 563372.3922 -4.8043 -4.7871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7060000 WRITING COORDINATES TO RESTART FILE AT STEP 7060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18628.4 LDB: ============== END OF LOAD BALANCING =============== 18628.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18628.4 LDB: ============= START OF LOAD BALANCING ============== 18628.7 LDB: Largest compute 5785 load 0.023739 is 19.7% of average load 0.120357 LDB: Average compute 0.001362 is 1.1% of average load 0.120357 LDB: TIME 18628.7 LOAD: AVG 0.120357 MAX 0.170583 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.34 MB LDB: TIME 18628.7 LOAD: AVG 0.120357 MAX 0.170583 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 18628.7 LOAD: AVG 0.120357 MAX 0.170583 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: ============== END OF LOAD BALANCING =============== 18628.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18628.7 PRESSURE: 7061000 67.7467 -99.6242 105.684 -99.6243 -143.077 73.901 105.685 73.9009 428.824 GPRESSURE: 7061000 89.0861 -188.718 60.1752 -142.61 -88.4473 142.171 75.8952 -64.8083 457.855 PRESSAVG: 7061000 -17.8538 -20.488 -2.63324 -20.488 3.76108 14.4022 -2.63324 14.4022 6.27777 GPRESSAVG: 7061000 -17.995 -20.4126 -2.27753 -20.7018 3.93057 14.5713 -3.1512 14.0733 6.42239 TIMING: 7061000 CPU: 18627, 0.00266149/step Wall: 18627, 0.00266149/step, 2.17281 hours remaining, 210.339844 MB of memory in use. ENERGY: 7061000 654.8688 1861.6319 1843.3431 108.9712 -213040.8879 18317.5084 0.0000 0.0000 34614.1113 -155640.4532 299.6570 -190254.5645 -155541.6291 299.1342 117.8311 152.8313 562128.2600 -2.6050 -2.5474 PRESSURE: 7062000 -310.35 -103.094 106.858 -103.094 -440.172 74.7693 106.859 74.7686 -95.8642 GPRESSURE: 7062000 -290.04 -168.666 147.126 -29.6692 -456.208 146.589 94.1312 1.70862 -2.90802 PRESSAVG: 7062000 25.7408 -36.4067 16.377 -36.4067 -11.3011 6.9282 16.3771 6.92821 14.8269 GPRESSAVG: 7062000 25.9983 -36.3439 15.8891 -35.8518 -11.2115 6.79524 16.5369 7.06736 14.5528 TIMING: 7062000 CPU: 18629.6, 0.00256752/step Wall: 18629.6, 0.00256752/step, 2.09538 hours remaining, 210.339844 MB of memory in use. ENERGY: 7062000 678.9336 1915.3855 1842.2111 111.7443 -212627.9530 17750.8500 0.0000 0.0000 34516.3905 -155812.4379 298.8110 -190328.8284 -155719.2250 299.0101 -282.1288 -249.7187 563784.6303 9.7555 9.7799 PRESSURE: 7063000 -46.3892 -34.7316 114.735 -34.732 -133.47 -73.8606 114.734 -73.8586 -189.447 GPRESSURE: 7063000 -47.0003 13.5204 146.504 -90.2981 -90.7464 -89.9268 13.246 -96.7283 -138.133 PRESSAVG: 7063000 8.30032 2.82213 24.5682 2.82212 15.7969 -2.71813 24.5681 -2.71815 -19.5741 GPRESSAVG: 7063000 8.22342 3.09547 24.4475 1.90078 15.9119 -2.62726 25.2126 -2.46316 -19.6687 TIMING: 7063000 CPU: 18632.1, 0.0025653/step Wall: 18632.1, 0.0025653/step, 2.09286 hours remaining, 210.339844 MB of memory in use. ENERGY: 7063000 645.6306 1892.5060 1815.5574 104.1487 -212868.1185 17993.8077 0.0000 0.0000 34418.7875 -155997.6805 297.9661 -190416.4681 -155897.0581 298.6645 -123.1021 -91.9601 562092.8984 1.5077 1.4889 PRESSURE: 7064000 -228.183 -26.8437 54.8304 -26.8449 -115.498 -118.79 54.8319 -118.789 -143.201 GPRESSURE: 7064000 -184.769 -33.288 -40.5654 -62.5451 -99.0699 -168.504 125.621 -57.0999 -101.145 PRESSAVG: 7064000 19.5435 -13.2017 -0.558535 -13.2017 -2.49455 -5.62909 -0.558493 -5.6291 -18.7186 GPRESSAVG: 7064000 19.5417 -13.6948 -0.515781 -12.533 -2.58062 -5.50258 -0.731168 -5.82147 -18.5734 TIMING: 7064000 CPU: 18634.7, 0.00257258/step Wall: 18634.7, 0.00257258/step, 2.09808 hours remaining, 210.339844 MB of memory in use. ENERGY: 7064000 614.1336 1900.6389 1829.1270 89.4015 -212563.8810 17896.5253 0.0000 0.0000 34425.5177 -155808.5370 298.0244 -190234.0547 -155719.8605 298.5288 -162.2942 -128.3278 562492.4795 -0.5565 -0.5374 LDB: ============= START OF LOAD BALANCING ============== 18638.7 LDB: ============== END OF LOAD BALANCING =============== 18638.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18638.7 LDB: ============= START OF LOAD BALANCING ============== 18639 LDB: Largest compute 5785 load 0.024127 is 20.0% of average load 0.120415 LDB: Average compute 0.001360 is 1.1% of average load 0.120415 LDB: TIME 18639 LOAD: AVG 0.120415 MAX 0.171109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.828 MB LDB: TIME 18639 LOAD: AVG 0.120415 MAX 0.171109 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: TIME 18639 LOAD: AVG 0.120415 MAX 0.171109 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18639 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18639 PRESSURE: 7065000 -60.7214 -23.2377 81.5804 -23.2372 105.251 -127.98 81.5796 -127.981 -198.634 GPRESSURE: 7065000 -49.6284 -35.5135 -2.94762 -84.6767 113.724 -163.186 65.5098 -140.831 -130.633 PRESSAVG: 7065000 24.1635 -18.3706 22.2462 -18.3706 -2.75704 -24.5658 22.2462 -24.5658 -18.4525 GPRESSAVG: 7065000 24.2025 -18.777 21.781 -18.0915 -2.85163 -24.2968 22.2857 -24.7028 -18.5915 TIMING: 7065000 CPU: 18637.3, 0.00258156/step Wall: 18637.3, 0.00258156/step, 2.10469 hours remaining, 209.316406 MB of memory in use. ENERGY: 7065000 674.3858 1908.3178 1846.4395 120.3936 -212899.9033 18002.6764 0.0000 0.0000 34490.6379 -155857.0524 298.5881 -190347.6903 -155756.1546 298.8795 -51.3681 -22.1790 562896.3012 0.9847 0.9198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7065000 WRITING COORDINATES TO RESTART FILE AT STEP 7065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7066000 46.5149 34.6294 -99.4575 34.6299 -51.7585 4.29661 -99.4578 4.2964 15.3947 GPRESSURE: 7066000 143.049 36.956 -152.43 40.6397 -52.9051 -10.7674 -0.865103 -74.6457 20.7224 PRESSAVG: 7066000 -20.2174 -12.7021 30.5482 -12.7021 -2.29132 -4.68305 30.5483 -4.68312 21.6244 GPRESSAVG: 7066000 -20.187 -12.3266 30.5215 -13.3461 -2.22694 -4.82263 30.7149 -4.36721 21.6585 TIMING: 7066000 CPU: 18639.9, 0.00260908/step Wall: 18639.9, 0.00260908/step, 2.1264 hours remaining, 209.316406 MB of memory in use. ENERGY: 7066000 672.1685 1964.1666 1852.0774 107.1443 -213577.6915 18255.8991 0.0000 0.0000 34622.8160 -156103.4196 299.7324 -190726.2356 -156003.6097 298.6070 3.3837 36.9553 561582.7895 -0.2948 -0.2518 PRESSURE: 7067000 76.9492 27.4413 -6.30598 27.4409 124.003 231.351 -6.30552 231.35 204.518 GPRESSURE: 7067000 109.117 31.0817 -50.3811 -0.804495 107.136 236.322 -29.1131 175.534 278.13 PRESSAVG: 7067000 -3.71251 -14.8509 -10.2246 -14.8509 26.8977 -17.6962 -10.2246 -17.6962 -19.8166 GPRESSAVG: 7067000 -4.35978 -15.1117 -9.65161 -14.7614 27.1224 -18.0633 -10.4379 -17.4412 -19.5932 TIMING: 7067000 CPU: 18642.5, 0.00256959/step Wall: 18642.5, 0.00256959/step, 2.0935 hours remaining, 209.316406 MB of memory in use. ENERGY: 7067000 620.1186 1868.8645 1822.9729 110.3012 -213396.7335 18446.5679 0.0000 0.0000 34338.0607 -156189.8477 297.2672 -190527.9084 -156093.2434 298.1296 135.1569 164.7944 562620.9899 1.1229 1.0565 PRESSURE: 7068000 8.01157 -15.2958 66.3994 -15.2961 -259.655 -7.03954 66.3997 -7.03941 49.028 GPRESSURE: 7068000 6.94239 -81.5985 67.2912 -4.19399 -176.857 -10.7969 29.7183 3.71747 67.6022 PRESSAVG: 7068000 -18.0523 2.03834 -16.81 2.03838 25.9748 -12.6916 -16.81 -12.6916 -3.4072 GPRESSAVG: 7068000 -17.7131 2.45198 -17.2439 1.57611 25.7766 -12.6227 -16.7394 -12.8208 -3.54738 TIMING: 7068000 CPU: 18645, 0.00257059/step Wall: 18645, 0.00257059/step, 2.0936 hours remaining, 209.316406 MB of memory in use. ENERGY: 7068000 671.9109 1889.2364 1825.6148 114.6616 -213252.5460 18211.5604 0.0000 0.0000 34661.9165 -155877.6453 300.0709 -190539.5619 -155786.8103 298.5897 -67.5383 -34.1041 561505.4749 1.5051 1.5054 LDB: ============= START OF LOAD BALANCING ============== 18649.1 LDB: ============== END OF LOAD BALANCING =============== 18649.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18649.1 LDB: ============= START OF LOAD BALANCING ============== 18649.3 LDB: Largest compute 5785 load 0.024214 is 20.1% of average load 0.120404 LDB: Average compute 0.001357 is 1.1% of average load 0.120404 LDB: TIME 18649.3 LOAD: AVG 0.120404 MAX 0.172946 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.602 MB LDB: TIME 18649.3 LOAD: AVG 0.120404 MAX 0.172946 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: TIME 18649.3 LOAD: AVG 0.120404 MAX 0.172946 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: ============== END OF LOAD BALANCING =============== 18649.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18649.3 PRESSURE: 7069000 73.8675 78.9733 -1.21639 78.9735 70.9296 -64.065 -1.2158 -64.0657 7.37009 GPRESSURE: 7069000 87.5739 69.4183 50.0061 31.9178 138.571 39.6277 -12.2441 -58.8885 28.954 PRESSAVG: 7069000 22.2981 19.0601 9.72113 19.0601 -31.8611 -20.974 9.72111 -20.9741 21.6053 GPRESSAVG: 7069000 22.1016 18.9829 9.68626 19.4363 -31.9398 -20.6215 9.93375 -21.4034 21.6989 TIMING: 7069000 CPU: 18647.6, 0.00258678/step Wall: 18647.6, 0.00258678/step, 2.10607 hours remaining, 210.031250 MB of memory in use. ENERGY: 7069000 627.1158 1920.8499 1826.2025 91.8248 -212737.5532 18250.5868 0.0000 0.0000 34685.5567 -155335.4166 300.2755 -190020.9734 -155247.2699 299.2031 50.7224 85.0330 563483.1939 4.0141 3.9535 PRESSURE: 7070000 -103.151 102.792 0.901074 102.792 -267.202 71.1433 0.901922 71.1447 157.688 GPRESSURE: 7070000 -107.07 138.073 -43.608 7.51966 -204.726 0.0362367 75.7376 67.9242 205.966 PRESSAVG: 7070000 -4.94834 17.5232 2.28095 17.5232 15.2022 3.32214 2.28098 3.32213 12.5944 GPRESSAVG: 7070000 -4.98655 17.5556 2.82751 17.285 15.1041 2.97437 2.69983 3.3773 12.5756 TIMING: 7070000 CPU: 18650.2, 0.00257354/step Wall: 18650.2, 0.00257354/step, 2.09458 hours remaining, 210.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7070000 623.4228 1814.5232 1844.6192 105.4442 -212853.7740 18198.5116 0.0000 0.0000 34658.8703 -155608.3827 300.0445 -190267.2530 -155515.2553 300.0757 -70.8883 -35.2765 564190.2787 7.6161 7.5644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7070000 WRITING COORDINATES TO RESTART FILE AT STEP 7070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7071000 209.482 -85.5521 -27.7269 -85.5529 -126.165 11.9604 -27.7261 11.9609 -41.2568 GPRESSURE: 7071000 202.276 -136.197 -42.405 -58.2815 -76.0225 36.2415 49.8495 -23.9437 21.4051 PRESSAVG: 7071000 30.0827 -24.8058 3.07166 -24.8058 -16.8496 -2.82207 3.07168 -2.82209 -17.2944 GPRESSAVG: 7071000 29.9433 -24.8714 2.71697 -24.6814 -16.8648 -2.82475 2.80573 -2.91984 -17.0893 TIMING: 7071000 CPU: 18652.8, 0.00258786/step Wall: 18652.8, 0.00258786/step, 2.10551 hours remaining, 210.031250 MB of memory in use. ENERGY: 7071000 616.6376 1884.9254 1828.1833 106.8881 -213062.7627 18201.6348 0.0000 0.0000 34722.6181 -155701.8753 300.5964 -190424.4934 -155605.1013 299.3984 14.0198 49.2196 562153.4848 -1.3538 -1.3369 PRESSURE: 7072000 -177.496 103.011 46.5893 103.011 -115.02 -93.6111 46.5893 -93.6118 -328.898 GPRESSURE: 7072000 -179.575 55.1901 32.7116 180.488 -92.4251 -160.095 -15.8791 -86.9173 -239.021 PRESSAVG: 7072000 4.45804 -23.8611 22.1528 -23.8611 -13.511 6.99165 22.1528 6.99163 22.4659 GPRESSAVG: 7072000 4.74631 -24.1781 22.4474 -24.0419 -13.9055 7.07258 21.9966 6.62583 22.5536 TIMING: 7072000 CPU: 18655.4, 0.00256996/step Wall: 18655.4, 0.00256996/step, 2.09024 hours remaining, 210.031250 MB of memory in use. ENERGY: 7072000 645.2570 1896.4891 1807.2192 111.6184 -212353.6844 17868.8922 0.0000 0.0000 34632.1698 -155392.0387 299.8134 -190024.2085 -155297.5252 299.5983 -207.1378 -170.3402 564489.4381 4.4710 4.4648 LDB: ============= START OF LOAD BALANCING ============== 18659.4 LDB: ============== END OF LOAD BALANCING =============== 18659.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18659.4 LDB: ============= START OF LOAD BALANCING ============== 18659.6 LDB: Largest compute 5785 load 0.023300 is 19.4% of average load 0.120366 LDB: Average compute 0.001357 is 1.1% of average load 0.120366 LDB: TIME 18659.6 LOAD: AVG 0.120366 MAX 0.175895 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.824 MB LDB: TIME 18659.6 LOAD: AVG 0.120366 MAX 0.175895 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 18659.6 LOAD: AVG 0.120366 MAX 0.175895 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: ============== END OF LOAD BALANCING =============== 18659.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18659.6 PRESSURE: 7073000 23.9181 210.686 23.2287 210.685 6.33786 -27.1503 23.2284 -27.1492 -193.05 GPRESSURE: 7073000 29.3305 164.077 -13.2551 276.938 31.8061 -16.0553 9.40682 73.2067 -130.2 PRESSAVG: 7073000 5.40279 10.7771 12.0273 10.7771 3.10992 18.0699 12.0272 18.0698 -2.02673 GPRESSAVG: 7073000 5.35657 10.859 12.1911 10.7857 3.15806 17.9384 12.0152 18.3006 -2.42768 TIMING: 7073000 CPU: 18657.9, 0.00258721/step Wall: 18657.9, 0.00258721/step, 2.10355 hours remaining, 210.253906 MB of memory in use. ENERGY: 7073000 614.0550 1864.0066 1827.9715 114.6255 -212924.9119 18117.4016 0.0000 0.0000 34424.5541 -155962.2978 298.0160 -190386.8519 -155861.8270 299.1659 -54.2647 -23.0211 561338.2203 2.1620 2.0290 PRESSURE: 7074000 -165.574 83.305 -56.3181 83.3051 194.622 -150.069 -56.3173 -150.07 -207.648 GPRESSURE: 7074000 -104.672 231.308 -159.158 60.1177 246.143 -134.938 -34.3194 -86.7148 -218.879 PRESSAVG: 7074000 -7.01756 6.76544 -9.01622 6.76539 -8.17252 53.083 -9.01623 53.083 25.2224 GPRESSAVG: 7074000 -7.25516 6.94506 -9.349 6.23704 -8.27398 53.3579 -8.4834 52.8613 25.4283 TIMING: 7074000 CPU: 18660.5, 0.00257551/step Wall: 18660.5, 0.00257551/step, 2.09332 hours remaining, 210.253906 MB of memory in use. ENERGY: 7074000 641.6185 1842.8861 1807.4706 105.0837 -213130.8867 18245.8344 0.0000 0.0000 34553.0942 -155934.8992 299.1288 -190487.9934 -155847.9770 299.3049 -59.5331 -25.8026 563816.7702 3.3441 3.2997 PRESSURE: 7075000 -29.1241 19.1457 -87.6298 19.146 307.252 67.4504 -87.6291 67.4505 73.1133 GPRESSURE: 7075000 60.5876 -54.7288 -32.1539 26.9654 316.446 71.3139 -78.033 55.9822 79.9051 PRESSAVG: 7075000 -6.72052 6.77073 -18.9847 6.77073 20.0788 6.9566 -18.9847 6.95666 -4.57713 GPRESSAVG: 7075000 -6.58363 6.34691 -18.8543 7.32799 20.0839 6.87537 -19.0749 7.07146 -4.76712 TIMING: 7075000 CPU: 18663.1, 0.00257905/step Wall: 18663.1, 0.00257905/step, 2.09548 hours remaining, 210.253906 MB of memory in use. ENERGY: 7075000 624.6416 1886.8220 1823.0758 103.6989 -213393.1202 18410.5473 0.0000 0.0000 34413.0419 -156131.2927 297.9163 -190544.3346 -156038.4596 297.9685 117.0803 152.3128 560599.0728 2.9271 2.9110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7075000 WRITING COORDINATES TO RESTART FILE AT STEP 7075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7076000 -8.86605 -31.747 54.3415 -31.7461 -46.7707 110.126 54.3417 110.125 -217.273 GPRESSURE: 7076000 -20.3738 -21.5638 65.7554 -67.503 -23.1475 178.412 112.924 107.436 -133.275 PRESSAVG: 7076000 43.0292 -6.54208 22.3553 -6.54206 2.04767 0.46952 22.3553 0.469529 -27.3297 GPRESSAVG: 7076000 43.2775 -6.6042 22.4886 -6.74981 1.72662 0.18516 22.2911 0.730769 -27.0624 TIMING: 7076000 CPU: 18666.9, 0.00377454/step Wall: 18666.9, 0.00377454/step, 3.06576 hours remaining, 210.253906 MB of memory in use. ENERGY: 7076000 627.9814 1923.4642 1846.5764 99.0091 -212211.3061 17868.1707 0.0000 0.0000 34619.6523 -155226.4519 299.7050 -189846.1043 -155131.6232 299.3778 -90.9699 -58.9321 562987.7204 5.9157 5.9806 LDB: ============= START OF LOAD BALANCING ============== 18670.9 LDB: ============== END OF LOAD BALANCING =============== 18670.9 LDB: =============== DONE WITH MIGRATION ================ 18670.9 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18671.2 LDB: Largest compute 5785 load 0.023723 is 19.7% of average load 0.120512 LDB: Average compute 0.001359 is 1.1% of average load 0.120512 LDB: TIME 18671.2 LOAD: AVG 0.120512 MAX 0.17509 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.539 MB LDB: TIME 18671.2 LOAD: AVG 0.120512 MAX 0.17509 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 18671.2 LOAD: AVG 0.120512 MAX 0.17509 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18671.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18671.2 PRESSURE: 7077000 1.20253 -94.383 137.167 -94.383 -104.836 -156.421 137.168 -156.422 21.9583 GPRESSURE: 7077000 56.7769 -100.54 153.407 -136.335 -74.7309 -83.7781 124.873 -182.42 36.9923 PRESSAVG: 7077000 0.931072 4.65749 7.98256 4.6575 20.5717 25.0657 7.98257 25.0656 -20.263 GPRESSAVG: 7077000 0.725611 4.65245 7.99745 4.64857 21.0997 25.2185 7.80409 25.289 -20.5699 TIMING: 7077000 CPU: 18669.5, 0.00259111/step Wall: 18669.5, 0.00259111/step, 2.10383 hours remaining, 210.578125 MB of memory in use. ENERGY: 7077000 650.5937 1919.2598 1829.6046 107.0182 -212459.4213 17941.4068 0.0000 0.0000 34676.1450 -155335.3932 300.1941 -190011.5383 -155236.4987 300.8601 -27.2251 6.3461 562330.4512 0.4133 0.4185 PRESSURE: 7078000 -310.164 8.53455 -37.6108 8.53291 -143.553 64.8017 -37.6117 64.8008 -265.677 GPRESSURE: 7078000 -246.257 -16.9105 -47.5478 32.3638 -92.7883 35.1806 5.72793 57.828 -292.915 PRESSAVG: 7078000 -10.562 -10.4345 -0.313822 -10.4346 -20.0779 41.239 -0.313832 41.239 10.248 GPRESSAVG: 7078000 -10.3233 -10.5674 -0.351534 -10.307 -20.3711 41.4615 -0.40948 40.8122 10.3583 TIMING: 7078000 CPU: 18672, 0.00257307/step Wall: 18672, 0.00257307/step, 2.08848 hours remaining, 210.578125 MB of memory in use. ENERGY: 7078000 655.1041 1940.4530 1833.2799 101.2939 -212408.1462 17923.8483 0.0000 0.0000 34667.0055 -155287.1614 300.1149 -189954.1669 -155187.1993 300.6680 -239.7979 -210.6532 564956.3422 -6.7973 -6.7787 PRESSURE: 7079000 -109.398 -49.2236 61.216 -49.2238 196.636 99.9292 61.2156 99.9302 -77.2746 GPRESSURE: 7079000 -47.6116 17.5922 76.6021 -99.4842 212.988 130.123 34.8825 58.6275 -68.1954 PRESSAVG: 7079000 8.12754 -40.1074 8.65783 -40.1075 8.55932 8.72683 8.65783 8.72686 -9.23814 GPRESSAVG: 7079000 8.11982 -39.87 8.88433 -40.072 8.5326 8.74461 8.86182 8.79994 -9.27178 TIMING: 7079000 CPU: 18674.6, 0.00257205/step Wall: 18674.6, 0.00257205/step, 2.08693 hours remaining, 210.578125 MB of memory in use. ENERGY: 7079000 660.5336 1912.6706 1830.4673 94.3462 -213043.1094 18222.3707 0.0000 0.0000 34674.5066 -155648.2144 300.1799 -190322.7209 -155552.0536 299.8057 3.3212 32.3936 561243.5612 2.4829 2.4602 PRESSURE: 7080000 -125.712 24.2267 69.6872 24.2262 -66.5378 159.986 69.6872 159.987 -30.7543 GPRESSURE: 7080000 -68.672 46.8258 49.1066 5.38666 -13.7288 150.105 43.4316 50.8067 -40.9653 PRESSAVG: 7080000 1.95653 2.93138 -4.26862 2.93132 21.0418 22.5868 -4.26862 22.5868 -20.1348 GPRESSAVG: 7080000 1.65484 3.1928 -4.29823 2.40939 21.1002 21.9843 -4.14537 22.7601 -19.9074 TIMING: 7080000 CPU: 18677.2, 0.00257145/step Wall: 18677.2, 0.00257145/step, 2.08573 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7080000 658.6512 1919.5860 1833.4224 107.2238 -212560.8384 18081.4436 0.0000 0.0000 34474.2923 -155486.2190 298.4466 -189960.5113 -155391.2209 299.7681 -74.3347 -41.1220 564055.5025 0.9545 0.9492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7080000 WRITING COORDINATES TO RESTART FILE AT STEP 7080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18681.3 LDB: ============== END OF LOAD BALANCING =============== 18681.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18681.3 LDB: ============= START OF LOAD BALANCING ============== 18681.6 LDB: Largest compute 5785 load 0.024290 is 20.2% of average load 0.120341 LDB: Average compute 0.001364 is 1.1% of average load 0.120341 LDB: TIME 18681.6 LOAD: AVG 0.120341 MAX 0.173071 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 18681.6 LOAD: AVG 0.120341 MAX 0.173071 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: TIME 18681.6 LOAD: AVG 0.120341 MAX 0.173071 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: ============== END OF LOAD BALANCING =============== 18681.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18681.6 PRESSURE: 7081000 -177.581 -81.7398 -138.414 -81.739 40.6174 -21.498 -138.414 -21.4967 -81.4626 GPRESSURE: 7081000 -117.619 -69.2827 -116.1 -110.501 80.3608 -15.7155 -145.659 21.6854 -85.9258 PRESSAVG: 7081000 32.324 -43.2992 0.164821 -43.2992 34.1605 33.7422 0.164766 33.7422 -51.6511 GPRESSAVG: 7081000 32.4852 -43.6077 0.320745 -42.9118 34.3523 34.0099 -0.296595 33.6414 -52.2243 TIMING: 7081000 CPU: 18679.9, 0.00268698/step Wall: 18679.9, 0.00268698/step, 2.1787 hours remaining, 211.347656 MB of memory in use. ENERGY: 7081000 674.9202 1943.9838 1794.7129 122.4477 -212787.7865 18147.8553 0.0000 0.0000 34401.3733 -155702.4934 297.8153 -190103.8667 -155613.2117 299.8703 -72.8088 -41.0613 563221.3124 4.9445 4.8711 PRESSURE: 7082000 -4.98369 4.34777 -73.4028 4.34724 -21.3141 18.9432 -73.4025 18.9429 82.1557 GPRESSURE: 7082000 9.35692 23.6252 -20.322 -2.38593 39.2235 74.9651 -80.1724 91.421 101.764 PRESSAVG: 7082000 -27.6059 10.3814 -23.534 10.3815 8.37436 27.7143 -23.534 27.7143 18.0342 GPRESSAVG: 7082000 -27.7381 10.2659 -23.2482 10.2999 7.93581 27.635 -23.5829 27.667 18.3192 TIMING: 7082000 CPU: 18682.4, 0.00256455/step Wall: 18682.4, 0.00256455/step, 2.07871 hours remaining, 211.550781 MB of memory in use. ENERGY: 7082000 660.9688 1923.2419 1806.5265 96.2360 -212999.4232 18133.9686 0.0000 0.0000 34468.0741 -155910.4073 298.3928 -190378.4814 -155823.6166 299.6762 18.6193 50.1147 562282.0622 -0.3991 -0.4944 PRESSURE: 7083000 24.005 -115.022 -149.83 -115.022 -54.0546 -53.1158 -149.83 -53.1154 -505.961 GPRESSURE: 7083000 -16.7542 -49.744 -102.4 -116.072 -3.87139 -78.5811 -109.726 -89.7299 -429.854 PRESSAVG: 7083000 -17.6739 32.608 23.637 32.608 -5.69518 -26.7507 23.637 -26.7507 30.8778 GPRESSAVG: 7083000 -17.8446 33.0538 23.2733 32.3219 -5.2053 -26.7669 23.8704 -26.7082 30.6278 TIMING: 7083000 CPU: 18685, 0.00256598/step Wall: 18685, 0.00256598/step, 2.07916 hours remaining, 211.550781 MB of memory in use. ENERGY: 7083000 625.4536 1914.9583 1803.6496 105.1317 -212632.8327 17907.8561 0.0000 0.0000 34572.1748 -155703.6086 299.2940 -190275.7834 -155611.4694 299.2079 -178.6700 -150.1599 564448.0993 2.5029 2.5260 PRESSURE: 7084000 107.97 6.71882 -59.2689 6.71775 -125.841 -136.51 -59.2684 -136.509 -33.4561 GPRESSURE: 7084000 130.819 -104.862 -40.0429 -0.494686 -86.389 -116.357 -69.9652 -117.025 1.43362 PRESSAVG: 7084000 6.48764 29.5197 -36.77 29.5197 -25.0443 -5.68425 -36.77 -5.68423 14.8043 GPRESSAVG: 7084000 6.63942 29.3242 -36.9795 29.7531 -25.2272 -5.08577 -36.7879 -6.19798 14.9223 TIMING: 7084000 CPU: 18687.6, 0.00256919/step Wall: 18687.6, 0.00256919/step, 2.08104 hours remaining, 211.550781 MB of memory in use. ENERGY: 7084000 646.9327 1854.4544 1811.5004 110.5004 -212355.2969 17939.2062 0.0000 0.0000 34426.9128 -155565.7900 298.0364 -189992.7028 -155468.2838 299.7011 -17.1090 15.2879 561987.8409 -1.2508 -1.2218 LDB: ============= START OF LOAD BALANCING ============== 18691.6 LDB: ============== END OF LOAD BALANCING =============== 18691.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18691.6 LDB: ============= START OF LOAD BALANCING ============== 18691.8 LDB: Largest compute 5786 load 0.024260 is 20.1% of average load 0.120460 LDB: Average compute 0.001359 is 1.1% of average load 0.120460 LDB: TIME 18691.8 LOAD: AVG 0.12046 MAX 0.170098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 18691.8 LOAD: AVG 0.12046 MAX 0.170098 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 18691.8 LOAD: AVG 0.12046 MAX 0.170098 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 18691.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18691.9 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7085000 WRITING COORDINATES TO RESTART FILE AT STEP 7085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7085000 -0.204494 -18.473 -89.1964 -18.4718 -143.987 -80.347 -89.1962 -80.3468 209.557 GPRESSURE: 7085000 -1.3 -14.0812 -102.663 -20.4012 -77.3997 -141.351 -83.9997 16.0541 243.297 PRESSAVG: 7085000 -7.63284 41.4774 -27.3221 41.4774 -19.6012 3.3506 -27.3221 3.35063 32.1382 GPRESSAVG: 7085000 -7.37354 41.2216 -27.1675 41.8828 -19.4519 2.76328 -27.417 3.91371 31.6907 TIMING: 7085000 CPU: 18690.2, 0.00259327/step Wall: 18690.2, 0.00259327/step, 2.09983 hours remaining, 212.187500 MB of memory in use. ENERGY: 7085000 638.7353 1889.2171 1799.3563 108.5593 -212953.0852 18165.0648 0.0000 0.0000 34805.9079 -155546.2444 301.3174 -190352.1523 -155445.1968 299.8484 21.7885 54.8657 560299.9567 1.6347 1.6218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7085000 PRESSURE: 7086000 14.1033 -52.0359 -66.4594 -52.0348 237.087 -102.217 -66.4598 -102.215 -103.859 GPRESSURE: 7086000 58.4859 -57.6454 -35.7149 -49.4361 220.179 -114.082 -55.9911 4.28926 -34.7632 PRESSAVG: 7086000 4.27949 -2.70926 -17.75 -2.70926 -0.646178 -37.104 -17.75 -37.104 -11.8156 GPRESSAVG: 7086000 3.92652 -2.87518 -17.8523 -3.02716 -0.374698 -36.7943 -17.779 -37.5617 -11.6441 TIMING: 7086000 CPU: 18692.7, 0.00256366/step Wall: 18692.7, 0.00256366/step, 2.07514 hours remaining, 212.187500 MB of memory in use. ENERGY: 7086000 640.9764 1878.4320 1821.4159 125.0651 -212491.0506 18027.9537 0.0000 0.0000 34629.9955 -155367.2121 299.7945 -189997.2076 -155275.0622 299.7500 49.1107 81.3005 562739.7495 -2.7274 -2.6974 PRESSURE: 7087000 -262.31 88.9198 6.91922 88.9195 -212.861 21.941 6.9191 21.9412 -254.716 GPRESSURE: 7087000 -211.617 213.128 18.6517 76.776 -184.017 -13.174 -21.0369 6.05675 -230.645 PRESSAVG: 7087000 -11.7603 33.8172 6.66648 33.8171 43.5412 5.23296 6.66643 5.23293 -29.3741 GPRESSAVG: 7087000 -11.3841 34.161 6.97049 33.6591 43.1117 4.60539 6.72353 5.69407 -29.2205 TIMING: 7087000 CPU: 18695.3, 0.00255451/step Wall: 18695.3, 0.00255451/step, 2.06703 hours remaining, 212.187500 MB of memory in use. ENERGY: 7087000 648.5485 1876.3287 1839.0439 106.2323 -212767.2739 17922.9364 0.0000 0.0000 34711.8313 -155662.3529 300.5030 -190374.1842 -155569.4474 299.5851 -243.2958 -208.7598 563598.5616 0.8023 0.8357 PRESSURE: 7088000 -23.3653 -23.416 -192.652 -23.4162 127.563 37.7497 -192.653 37.7475 -0.025612 GPRESSURE: 7088000 9.4957 112.595 -150.263 -54.4075 120.186 29.3048 -196.878 31.0827 70.412 PRESSAVG: 7088000 -30.4123 18.1579 -9.1544 18.1579 1.48239 11.4492 -9.15441 11.4492 36.1749 GPRESSAVG: 7088000 -30.6483 17.7185 -9.54107 18.4379 1.63222 11.872 -8.85657 10.8976 36.2245 TIMING: 7088000 CPU: 18697.8, 0.00256059/step Wall: 18697.8, 0.00256059/step, 2.07124 hours remaining, 212.187500 MB of memory in use. ENERGY: 7088000 640.9344 1949.1441 1825.9731 123.9021 -213302.2186 18329.1303 0.0000 0.0000 34608.2821 -155824.8524 299.6066 -190433.1345 -155728.6336 299.1396 34.7241 66.6977 561952.0790 2.4150 2.4028 LDB: ============= START OF LOAD BALANCING ============== 18701.9 LDB: ============== END OF LOAD BALANCING =============== 18701.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18701.9 LDB: ============= START OF LOAD BALANCING ============== 18702.1 LDB: Largest compute 5786 load 0.024298 is 20.2% of average load 0.120331 LDB: Average compute 0.001354 is 1.1% of average load 0.120331 LDB: TIME 18702.1 LOAD: AVG 0.120331 MAX 0.17316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 18702.1 LOAD: AVG 0.120331 MAX 0.17316 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: TIME 18702.1 LOAD: AVG 0.120331 MAX 0.17316 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18702.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18702.1 PRESSURE: 7089000 54.4402 135.919 41.7828 135.919 25.7721 -11.6126 41.7821 -11.613 216.642 GPRESSURE: 7089000 44.7905 126.386 81.8844 92.4688 94.8968 2.95528 0.0525041 23.2762 252.596 PRESSAVG: 7089000 9.64458 31.6637 -15.6441 31.6637 -0.300994 -15.2055 -15.6441 -15.2056 0.0704083 GPRESSAVG: 7089000 9.2598 31.7985 -15.5048 31.5839 -0.131545 -15.4031 -15.9788 -15.0808 -0.0239625 TIMING: 7089000 CPU: 18700.4, 0.00257465/step Wall: 18700.4, 0.00257465/step, 2.08189 hours remaining, 210.101562 MB of memory in use. ENERGY: 7089000 646.8632 1884.5446 1825.4558 114.6571 -213058.2526 18415.0758 0.0000 0.0000 34640.9205 -155530.7357 299.8891 -190171.6562 -155430.4819 299.3716 98.9514 130.7610 561985.8473 3.1380 3.0348 PRESSURE: 7090000 58.3001 161.977 -106.522 161.978 2.69991 141.909 -106.523 141.91 -355.461 GPRESSURE: 7090000 136.39 116.499 -89.0866 210.357 -13.953 107.174 -77.5243 209.343 -327.757 PRESSAVG: 7090000 3.81385 -1.98145 17.7747 -1.98148 26.0218 24.053 17.7746 24.053 -27.4828 GPRESSAVG: 7090000 4.09307 -2.38433 17.793 -1.97425 25.8773 24.5219 17.6275 23.8886 -27.5012 TIMING: 7090000 CPU: 18703, 0.00256082/step Wall: 18703, 0.00256082/step, 2.07 hours remaining, 210.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7090000 649.1427 1873.6306 1828.9932 99.3855 -212858.6170 18041.3807 0.0000 0.0000 34823.2591 -155542.8253 301.4676 -190366.0844 -155448.6108 299.4985 -98.1535 -68.4398 561414.8904 0.7843 0.8231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7090000 WRITING COORDINATES TO RESTART FILE AT STEP 7090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7091000 -178.986 -2.90888 86.2255 -2.9091 71.1642 -69.735 86.2266 -69.7342 -29.7359 GPRESSURE: 7091000 -163.558 -30.4132 169.955 30.6449 87.7013 -86.5087 57.6334 -28.3617 42.642 PRESSAVG: 7091000 -4.11107 -6.20756 15.6739 -6.20755 -7.44235 25.9076 15.6739 25.9076 21.0283 GPRESSAVG: 7091000 -4.40319 -5.88914 15.6714 -6.38927 -7.34851 26.2377 15.4606 26.2186 21.1907 TIMING: 7091000 CPU: 18705.9, 0.0029014/step Wall: 18705.9, 0.0029014/step, 2.3445 hours remaining, 210.101562 MB of memory in use. ENERGY: 7091000 616.1044 1893.4713 1804.9378 103.1659 -212424.8342 18009.8225 0.0000 0.0000 34680.4018 -155316.9306 300.2309 -189997.3324 -155223.5004 300.3054 -45.8525 -11.0715 562801.1305 3.1583 3.1463 PRESSURE: 7092000 -280.776 -108.868 -25.8314 -108.867 -132.286 -91.5792 -25.8327 -91.5785 -200.025 GPRESSURE: 7092000 -282.739 -48.1911 51.5228 -137.394 -85.9517 -134.9 -122.047 -49.1164 -154.758 PRESSAVG: 7092000 -3.47172 0.0241229 30.1695 0.0240876 46.8385 2.77087 30.1695 2.77087 -22.8309 GPRESSAVG: 7092000 -3.33883 0.00690717 30.073 0.365936 46.8951 2.15708 30.1084 2.36773 -22.9655 TIMING: 7092000 CPU: 18708.4, 0.00256579/step Wall: 18708.4, 0.00256579/step, 2.07259 hours remaining, 210.101562 MB of memory in use. ENERGY: 7092000 625.1582 1896.6196 1816.7170 114.6609 -212290.3044 17849.8699 0.0000 0.0000 34628.8602 -155358.4186 299.7847 -189987.2788 -155266.8613 300.6484 -204.3622 -174.4827 564070.7515 6.8453 6.8636 LDB: ============= START OF LOAD BALANCING ============== 18712.5 LDB: ============== END OF LOAD BALANCING =============== 18712.5 LDB: =============== DONE WITH MIGRATION ================ 18712.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18712.7 LDB: Largest compute 5786 load 0.022615 is 18.8% of average load 0.120374 LDB: Average compute 0.001363 is 1.1% of average load 0.120374 LDB: TIME 18712.7 LOAD: AVG 0.120374 MAX 0.175007 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.613 MB LDB: TIME 18712.7 LOAD: AVG 0.120374 MAX 0.175007 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 18712.7 LOAD: AVG 0.120374 MAX 0.175007 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18712.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18712.7 PRESSURE: 7093000 -186.028 -138.963 63.7322 -138.963 212.345 21.7942 63.733 21.7935 -248.591 GPRESSURE: 7093000 -194.37 -150.028 10.501 -82.6803 206.172 129.76 94.4004 -46.6449 -125.843 PRESSAVG: 7093000 9.21431 -2.01685 34.4199 -2.01683 8.25993 -15.9288 34.4199 -15.9288 -8.27684 GPRESSAVG: 7093000 9.26758 -2.35441 34.2314 -2.04199 8.2663 -15.5712 34.107 -16.0431 -8.48126 TIMING: 7093000 CPU: 18711, 0.00258304/step Wall: 18711, 0.00258304/step, 2.08581 hours remaining, 210.101562 MB of memory in use. ENERGY: 7093000 658.5136 1860.2714 1833.9822 101.1030 -212431.8193 18067.4148 0.0000 0.0000 34831.2824 -155079.2519 301.5371 -189910.5343 -154984.4041 300.7010 -74.0914 -38.0139 563664.5744 3.0658 3.0175 PRESSURE: 7094000 -354.589 77.1908 -155.266 77.1912 -169.397 -122.948 -155.266 -122.945 180.868 GPRESSURE: 7094000 -305.521 116.44 -242.761 40.4082 -115.433 -9.4493 -150.347 -161.285 188.454 PRESSAVG: 7094000 -37.3528 10.026 -2.24323 10.026 49.2385 8.98781 -2.24321 8.98786 5.42895 GPRESSAVG: 7094000 -37.2044 10.6583 -1.76371 9.72834 48.9112 9.28838 -2.18932 8.98903 5.43475 TIMING: 7094000 CPU: 18713.6, 0.00256857/step Wall: 18713.6, 0.00256857/step, 2.0734 hours remaining, 210.101562 MB of memory in use. ENERGY: 7094000 661.6933 1859.4756 1835.9568 106.2803 -212515.6782 17967.4371 0.0000 0.0000 34447.0776 -155637.7575 298.2110 -190084.8351 -155553.8532 300.2441 -114.3727 -77.5000 563314.0599 5.7716 5.7138 PRESSURE: 7095000 -161.745 -183.208 -168.707 -183.21 68.6724 64.334 -168.706 64.3329 -418.242 GPRESSURE: 7095000 -118.013 -261.004 -179.985 -76.3302 20.729 69.9753 -193.093 59.9694 -305.859 PRESSAVG: 7095000 -23.2646 -0.188946 0.589656 -0.188906 -7.65617 -24.2361 0.589716 -24.2361 29.8506 GPRESSAVG: 7095000 -23.5115 -0.451989 0.449509 0.133889 -7.50232 -24.6097 0.793882 -23.8742 30.105 TIMING: 7095000 CPU: 18716.2, 0.00256985/step Wall: 18716.2, 0.00256985/step, 2.07372 hours remaining, 210.101562 MB of memory in use. ENERGY: 7095000 686.0111 1879.8413 1811.6028 112.6156 -212461.2422 17770.3854 0.0000 0.0000 34465.1801 -155735.6060 298.3677 -190200.7861 -155643.7026 298.9244 -170.4382 -134.3809 563624.7800 -0.3567 -0.3029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7095000 WRITING COORDINATES TO RESTART FILE AT STEP 7095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7096000 157.927 -231.569 -127.934 -231.569 72.3238 -25.3374 -127.933 -25.337 85.7818 GPRESSURE: 7096000 206.49 -145.383 -263.882 -226.522 116.6 -58.6388 -30.4993 -39.9932 95.9042 PRESSAVG: 7096000 4.20566 -27.2743 -13.182 -27.2743 -1.63064 1.16278 -13.182 1.16279 0.065298 GPRESSAVG: 7096000 4.44836 -27.2474 -13.2478 -27.0798 -1.74753 0.69306 -13.056 0.987509 -0.228123 TIMING: 7096000 CPU: 18718.8, 0.00259876/step Wall: 18718.8, 0.00259876/step, 2.09634 hours remaining, 210.226562 MB of memory in use. ENERGY: 7096000 642.0054 1865.0175 1809.2639 101.8969 -213081.5069 18254.4209 0.0000 0.0000 34753.9306 -155654.9719 300.8674 -190408.9025 -155557.4401 298.8142 105.3442 139.6648 562278.2677 0.8801 0.8242 LDB: ============= START OF LOAD BALANCING ============== 18722.8 LDB: ============== END OF LOAD BALANCING =============== 18722.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18722.8 LDB: ============= START OF LOAD BALANCING ============== 18723 LDB: Largest compute 5786 load 0.023870 is 19.8% of average load 0.120353 LDB: Average compute 0.001364 is 1.1% of average load 0.120353 LDB: TIME 18723 LOAD: AVG 0.120353 MAX 0.170408 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 18723 LOAD: AVG 0.120353 MAX 0.170408 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 18723 LOAD: AVG 0.120353 MAX 0.170408 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18723 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18723 PRESSURE: 7097000 152.898 87.183 -112.248 87.183 142.207 -59.0863 -112.248 -59.0869 38.4662 GPRESSURE: 7097000 161.963 86.7626 -172.788 43.2471 170.023 -22.3338 -49.9178 -111.997 106.25 PRESSAVG: 7097000 -5.35259 6.75815 4.0315 6.75819 16.83 -2.49436 4.03149 -2.49433 -13.58 GPRESSAVG: 7097000 -5.62849 6.91189 3.62773 6.56097 17.2206 -1.73831 4.1876 -2.51849 -13.6189 TIMING: 7097000 CPU: 18721.3, 0.00258273/step Wall: 18721.3, 0.00258273/step, 2.08268 hours remaining, 210.835938 MB of memory in use. ENERGY: 7097000 620.4429 1864.0068 1836.3693 101.6074 -212790.6501 18252.5673 0.0000 0.0000 34402.0112 -155713.6452 297.8209 -190115.6564 -155620.8014 299.0736 111.1904 146.0786 562757.7572 -0.7009 -0.6756 PRESSURE: 7098000 132.387 79.9444 -85.0322 79.9438 -172.125 96.1164 -85.0329 96.1155 -96.8904 GPRESSURE: 7098000 176.657 64.6236 -93.5401 90.0667 -111.103 69.9312 5.62267 140.945 -110.986 PRESSAVG: 7098000 -2.69666 -14.2144 -14.2526 -14.2144 22.1881 14.5026 -14.2526 14.5026 -10.6551 GPRESSAVG: 7098000 -2.67648 -14.4838 -14.0432 -14.1178 22.0311 14.2738 -13.8247 14.6655 -10.5033 TIMING: 7098000 CPU: 18723.9, 0.00256085/step Wall: 18723.9, 0.00256085/step, 2.06433 hours remaining, 211.039062 MB of memory in use. ENERGY: 7098000 645.6008 1893.2433 1805.8649 99.5840 -212580.0032 18026.7448 0.0000 0.0000 34477.0779 -155631.8874 298.4707 -190108.9654 -155541.8354 298.7835 -45.5427 -15.1439 562695.2383 2.9454 2.9504 PRESSURE: 7099000 50.7164 -1.81824 -60.8132 -1.8179 -5.65666 101.101 -60.8138 101.102 -115.121 GPRESSURE: 7099000 70.8051 65.7641 -125.316 -39.4391 69.8721 69.6729 -37.9923 148.572 -120.739 PRESSAVG: 7099000 24.1982 15.0673 -27.4501 15.0673 -24.037 10.7835 -27.4501 10.7835 -14.1427 GPRESSAVG: 7099000 23.9389 15.3967 -27.2732 15.2387 -24.0522 11.0511 -28.3863 11.0161 -13.7947 TIMING: 7099000 CPU: 18726.5, 0.0025596/step Wall: 18726.5, 0.0025596/step, 2.06261 hours remaining, 211.039062 MB of memory in use. ENERGY: 7099000 591.0269 1820.1524 1843.8243 109.2212 -212860.7850 18152.9569 0.0000 0.0000 34664.8715 -155678.7319 300.0965 -190343.6033 -155588.7606 298.8106 -23.3537 6.6460 563501.4422 -4.6605 -4.6360 PRESSURE: 7100000 -2.23057 81.6988 116.563 81.6973 -36.2016 -157.284 116.563 -157.285 -107.609 GPRESSURE: 7100000 60.3855 133.314 68.553 93.2972 -39.5369 -121.958 108.757 -158.792 -66.7666 PRESSAVG: 7100000 21.2552 5.21395 -22.4443 5.21398 7.04178 -20.4952 -22.4443 -20.4952 -16.9427 GPRESSAVG: 7100000 21.2289 4.84497 -22.2401 5.02397 7.01858 -20.4763 -22.0293 -20.7414 -17.0853 TIMING: 7100000 CPU: 18729, 0.00256111/step Wall: 18729, 0.00256111/step, 2.06311 hours remaining, 211.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7100000 633.6899 1874.5316 1845.5081 98.1084 -213005.7330 18239.3916 0.0000 0.0000 34440.2152 -155874.2881 298.1516 -190314.5034 -155784.2115 298.4262 -48.6803 -15.3060 564240.8343 3.7847 3.7207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7100000 WRITING COORDINATES TO RESTART FILE AT STEP 7100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18733.1 LDB: ============== END OF LOAD BALANCING =============== 18733.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18733.1 LDB: ============= START OF LOAD BALANCING ============== 18733.3 LDB: Largest compute 5786 load 0.022574 is 18.8% of average load 0.120347 LDB: Average compute 0.001358 is 1.1% of average load 0.120347 LDB: TIME 18733.3 LOAD: AVG 0.120347 MAX 0.171524 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 18733.3 LOAD: AVG 0.120347 MAX 0.171524 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 18733.3 LOAD: AVG 0.120347 MAX 0.171524 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: ============== END OF LOAD BALANCING =============== 18733.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18733.3 PRESSURE: 7101000 58.1641 -144.371 -136.074 -144.372 -167.902 -19.0326 -136.074 -19.0312 -35.1311 GPRESSURE: 7101000 102.515 -109.543 -38.7371 -136.962 -104.456 -42.6147 -146.885 3.6836 -52.647 PRESSAVG: 7101000 0.607011 6.8559 36.651 6.85587 -37.267 29.9713 36.651 29.9713 31.8502 GPRESSAVG: 7101000 0.563014 7.06729 36.1531 6.68203 -37.1314 29.91 36.7978 30.2332 31.6474 TIMING: 7101000 CPU: 18731.6, 0.00259465/step Wall: 18731.6, 0.00259465/step, 2.08942 hours remaining, 212.312500 MB of memory in use. ENERGY: 7101000 656.2453 1874.7071 1786.8720 113.1883 -212848.5601 18123.1417 0.0000 0.0000 34667.5919 -155626.8138 300.1200 -190294.4057 -155536.9169 299.3423 -48.2898 -18.1960 563391.1992 -1.6033 -1.6403 PRESSURE: 7102000 -111.198 14.9026 67.2849 14.9019 -209.084 -190.222 67.2854 -190.22 231.158 GPRESSURE: 7102000 -96.8868 -56.5713 93.5785 -24.9823 -155.68 -151.985 64.4932 -237.698 270.641 PRESSAVG: 7102000 2.84319 19.5815 2.44853 19.5815 -39.8472 -21.3717 2.44856 -21.3717 18.1763 GPRESSAVG: 7102000 3.11854 19.1709 2.58328 19.5796 -40.2921 -21.5028 2.46254 -21.7944 18.3298 TIMING: 7102000 CPU: 18734.2, 0.0025657/step Wall: 18734.2, 0.0025657/step, 2.06539 hours remaining, 212.363281 MB of memory in use. ENERGY: 7102000 643.6887 1914.6129 1830.4311 103.2146 -212854.8627 18219.3807 0.0000 0.0000 34629.9667 -155513.5679 299.7943 -190143.5346 -155423.0679 299.7289 -29.7078 6.0245 563633.9132 -6.2759 -6.2813 PRESSURE: 7103000 -353.114 57.4205 96.7595 57.4211 -401.009 268.883 96.7594 268.884 -113.468 GPRESSURE: 7103000 -280.751 11.3627 69.872 53.2781 -369.793 299.481 89.7853 265.807 -122.232 PRESSAVG: 7103000 -7.70841 -30.2422 11.2954 -30.2422 2.95196 16.5884 11.2954 16.5883 11.6295 GPRESSAVG: 7103000 -7.85741 -30.1836 11.8307 -29.7917 3.08155 16.6467 10.8311 16.8146 11.3326 TIMING: 7103000 CPU: 18736.7, 0.00256331/step Wall: 18736.7, 0.00256331/step, 2.06275 hours remaining, 212.363281 MB of memory in use. ENERGY: 7103000 673.8897 1891.6467 1812.6042 99.6284 -212049.2228 17701.3368 0.0000 0.0000 34249.5493 -155620.5677 296.5010 -189870.1170 -155528.6697 299.7569 -289.1972 -257.5919 562561.3295 2.2910 2.1856 PRESSURE: 7104000 -110.676 -21.369 7.29363 -21.3694 178.916 125.33 7.29361 125.329 -132.251 GPRESSURE: 7104000 -74.701 -68.5607 47.186 15.8707 231.429 195.356 16.2801 45.725 -123.127 PRESSAVG: 7104000 -13.2208 4.32076 15.5742 4.32079 6.02696 28.6707 15.5742 28.6707 9.23777 GPRESSAVG: 7104000 -13.0931 4.26588 15.3611 4.26022 5.98949 29.0736 15.7186 28.4054 9.31008 TIMING: 7104000 CPU: 18739.3, 0.00256727/step Wall: 18739.3, 0.00256727/step, 2.06523 hours remaining, 212.363281 MB of memory in use. ENERGY: 7104000 680.4743 1917.6886 1832.5304 109.6172 -212761.6271 18102.3315 0.0000 0.0000 34453.0902 -155665.8949 298.2630 -190118.9851 -155575.0323 299.3594 -21.3371 11.2004 562259.0273 0.6813 0.7355 LDB: ============= START OF LOAD BALANCING ============== 18743.3 LDB: ============== END OF LOAD BALANCING =============== 18743.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18743.3 LDB: ============= START OF LOAD BALANCING ============== 18743.6 LDB: Largest compute 5786 load 0.024009 is 19.9% of average load 0.120404 LDB: Average compute 0.001362 is 1.1% of average load 0.120404 LDB: TIME 18743.6 LOAD: AVG 0.120404 MAX 0.169971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.246 MB LDB: TIME 18743.6 LOAD: AVG 0.120404 MAX 0.169971 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: TIME 18743.6 LOAD: AVG 0.120404 MAX 0.169971 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18743.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18743.6 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7105000 WRITING COORDINATES TO RESTART FILE AT STEP 7105000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7105000 -12.796 -150.843 -65.7289 -150.843 -22.5154 -87.6925 -65.7291 -87.6929 -46.9494 GPRESSURE: 7105000 38.6496 -133.515 46.3747 -147.11 12.1205 -73.2923 -179.235 -114.506 -36.3912 PRESSAVG: 7105000 8.09319 -9.31971 15.1189 -9.31969 43.1984 0.692143 15.1189 0.692162 -73.7443 GPRESSAVG: 7105000 8.03726 -9.33373 15.01 -9.41886 43.4859 0.554095 15.3078 0.881192 -74.0917 TIMING: 7105000 CPU: 18742.1, 0.00277516/step Wall: 18742.1, 0.00277516/step, 2.23169 hours remaining, 209.960938 MB of memory in use. ENERGY: 7105000 578.2563 1924.0114 1824.1728 108.0257 -212581.5650 17940.4074 0.0000 0.0000 34373.4295 -155833.2619 297.5734 -190206.6914 -155744.5425 298.9501 -27.4203 4.7930 561704.9019 -7.4842 -7.5228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7105000 WRITING VELOCITIES TO RESTART FILE AT STEP 7105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7106000 122.34 -49.6023 124.881 -49.6015 48.1415 -15.0815 124.881 -15.0816 -2.41731 GPRESSURE: 7106000 118.637 15.5747 241.66 -95.449 74.7336 -64.2604 109.357 -10.7229 69.481 PRESSAVG: 7106000 23.5559 -4.21817 4.59857 -4.21816 -16.8253 8.14053 4.59856 8.14052 -13.3434 GPRESSAVG: 7106000 23.6796 -4.34046 4.58378 -4.18366 -17.1516 7.79597 4.16685 8.29409 -13.0274 TIMING: 7106000 CPU: 18744.7, 0.0025696/step Wall: 18744.7, 0.0025696/step, 2.06567 hours remaining, 209.960938 MB of memory in use. ENERGY: 7106000 668.1707 1906.1252 1824.8761 116.6174 -212755.2791 18093.8012 0.0000 0.0000 34621.8516 -155523.8369 299.7240 -190145.6884 -155429.8075 299.5049 56.0215 87.6173 561013.1228 -2.2043 -2.1665 PRESSURE: 7107000 324.747 -117.053 54.6132 -117.053 -122.392 -56.254 54.6132 -56.2557 109.94 GPRESSURE: 7107000 324.4 -48.114 46.129 -80.0398 -65.1664 -162.106 34.246 11.4063 146.461 PRESSAVG: 7107000 -9.1226 -13.5344 31.0551 -13.5344 10.3773 22.454 31.0551 22.454 -2.86347 GPRESSAVG: 7107000 -9.27954 -13.1363 30.9103 -13.6095 10.6927 22.3109 31.522 22.1395 -2.99135 TIMING: 7107000 CPU: 18747.2, 0.00256447/step Wall: 18747.2, 0.00256447/step, 2.06084 hours remaining, 209.960938 MB of memory in use. ENERGY: 7107000 634.8590 1888.1535 1827.1909 102.7795 -213045.2593 18332.5799 0.0000 0.0000 34753.6215 -155506.0750 300.8648 -190259.6965 -155414.0398 300.0765 104.0982 135.2314 561071.5970 -0.5363 -0.5261 PRESSURE: 7108000 127.019 59.3052 -122.29 59.3047 36.9201 12.8564 -122.29 12.8564 -90.9472 GPRESSURE: 7108000 151.375 70.4444 -137.83 29.4844 11.5349 17.2661 -79.0588 5.04005 1.01466 PRESSAVG: 7108000 4.65023 6.64586 -18.0609 6.64589 -8.16737 -34.2247 -18.0609 -34.2247 -2.81508 GPRESSAVG: 7108000 4.50711 6.12048 -17.7728 6.60965 -8.3796 -34.5228 -18.3493 -34.0111 -2.48615 TIMING: 7108000 CPU: 18749.8, 0.0025626/step Wall: 18749.8, 0.0025626/step, 2.05862 hours remaining, 209.960938 MB of memory in use. ENERGY: 7108000 677.6047 1857.1941 1847.3170 116.0460 -213638.4472 18523.5469 0.0000 0.0000 34387.2721 -156229.4663 297.6933 -190616.7384 -156131.1935 299.1247 24.3306 54.6415 562849.8152 -2.1107 -2.1195 LDB: ============= START OF LOAD BALANCING ============== 18753.8 LDB: ============== END OF LOAD BALANCING =============== 18753.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18753.8 LDB: ============= START OF LOAD BALANCING ============== 18754.1 LDB: Largest compute 5786 load 0.023190 is 19.3% of average load 0.120411 LDB: Average compute 0.001363 is 1.1% of average load 0.120411 LDB: TIME 18754.1 LOAD: AVG 0.120411 MAX 0.171694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 18754.1 LOAD: AVG 0.120411 MAX 0.171694 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 18754.1 LOAD: AVG 0.120411 MAX 0.171694 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18754.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18754.1 PRESSURE: 7109000 53.4147 149.831 -87.0766 149.83 60.1895 19.3439 -87.0763 19.3429 3.56436 GPRESSURE: 7109000 121.94 217.579 -101.346 114.941 19.9327 1.61039 -43.2867 72.0724 87.0346 PRESSAVG: 7109000 2.31724 -33.5215 -8.72504 -33.5215 -5.87219 -21.7806 -8.72502 -21.7806 12.292 GPRESSAVG: 7109000 2.50885 -33.136 -9.18041 -33.9412 -5.79686 -21.4265 -8.58164 -21.5254 12.1154 TIMING: 7109000 CPU: 18752.4, 0.00257867/step Wall: 18752.4, 0.00257867/step, 2.07082 hours remaining, 210.632812 MB of memory in use. ENERGY: 7109000 638.9044 1890.8509 1803.0633 93.8725 -213532.5419 18508.0852 0.0000 0.0000 34508.4869 -156089.2788 298.7426 -190597.7657 -155994.0460 297.7888 39.0562 76.3025 563464.8518 2.9124 2.9425 PRESSURE: 7110000 -6.64287 -196.396 -124.552 -196.396 -256.101 20.0732 -124.552 20.0724 -131.748 GPRESSURE: 7110000 -29.0929 -66.0945 -85.3448 -180.553 -205.903 71.0599 -126.503 -100.221 -60.4848 PRESSAVG: 7110000 -19.9583 -19.2167 4.95179 -19.2167 30.6979 1.58593 4.95175 1.58598 2.0262 GPRESSAVG: 7110000 -19.6742 -19.2687 5.15928 -18.5963 30.5193 1.60029 4.90323 1.43118 2.11846 TIMING: 7110000 CPU: 18754.9, 0.00256851/step Wall: 18754.9, 0.00256851/step, 2.06195 hours remaining, 210.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7110000 644.4376 1932.4443 1830.7952 99.9210 -212848.6615 17869.5478 0.0000 0.0000 34480.4002 -155991.1154 298.4995 -190471.5156 -155888.4922 297.7345 -131.4972 -98.4935 560975.1792 4.2553 4.3212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7110000 WRITING COORDINATES TO RESTART FILE AT STEP 7110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7111000 226.856 152.257 15.9699 152.258 146.193 27.7777 15.969 27.7766 86.6254 GPRESSURE: 7111000 307.048 221.294 9.26909 170.808 171.324 69.6215 0.0013122 -37.4079 83.745 PRESSAVG: 7111000 12.0574 -15.0699 3.60998 -15.0699 -18.1722 6.20565 3.60998 6.20571 0.361967 GPRESSAVG: 7111000 12.0485 -15.086 3.61021 -15.1566 -18.6765 6.53227 3.7187 6.02948 0.768857 TIMING: 7111000 CPU: 18757.5, 0.00259283/step Wall: 18757.5, 0.00259283/step, 2.08074 hours remaining, 210.917969 MB of memory in use. ENERGY: 7111000 645.4393 1890.5577 1813.3455 98.2299 -212776.6351 18226.6814 0.0000 0.0000 34501.8729 -155600.5084 298.6854 -190102.3813 -155512.4255 298.7411 153.2248 187.3724 560781.5759 -1.9176 -1.9530 PRESSURE: 7112000 -265.789 -62.7558 -40.192 -62.7558 -199.331 -255.85 -40.1915 -255.849 -187.719 GPRESSURE: 7112000 -239.285 -39.3555 -34.7325 17.1652 -136.098 -190.425 -37.1324 -264.043 -179.934 PRESSAVG: 7112000 47.1019 -31.4251 6.31143 -31.4251 -5.48531 -3.30112 6.31144 -3.30112 -48.801 GPRESSAVG: 7112000 46.7592 -31.9842 6.93353 -30.9227 -5.08311 -3.54167 6.0494 -3.32941 -49.1001 TIMING: 7112000 CPU: 18760.1, 0.00256136/step Wall: 18760.1, 0.00256136/step, 2.05478 hours remaining, 210.917969 MB of memory in use. ENERGY: 7112000 631.1367 1893.1506 1863.1546 107.2095 -212644.0573 17841.9616 0.0000 0.0000 34405.8016 -155901.6427 297.8537 -190307.4443 -155804.5589 298.7770 -217.6131 -185.1055 562326.5162 -2.3948 -2.4747 LDB: ============= START OF LOAD BALANCING ============== 18764.1 LDB: ============== END OF LOAD BALANCING =============== 18764.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18764.1 LDB: ============= START OF LOAD BALANCING ============== 18764.4 LDB: Largest compute 5786 load 0.023491 is 19.5% of average load 0.120339 LDB: Average compute 0.001356 is 1.1% of average load 0.120339 LDB: TIME 18764.4 LOAD: AVG 0.120339 MAX 0.170855 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.062 MB LDB: TIME 18764.4 LOAD: AVG 0.120339 MAX 0.170855 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: TIME 18764.4 LOAD: AVG 0.120339 MAX 0.170855 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: ============== END OF LOAD BALANCING =============== 18764.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18764.4 PRESSURE: 7113000 -97.0781 -232.418 25.947 -232.419 188.352 131.273 25.9466 131.273 125.557 GPRESSURE: 7113000 -33.8647 -204.698 31.2581 -325.18 171.42 87.7888 -25.2845 167.424 178.42 PRESSAVG: 7113000 6.04917 -32.5875 5.98788 -32.5875 10.3686 -11.4823 5.98792 -11.4823 -4.39713 GPRESSAVG: 7113000 5.89915 -32.0459 4.96429 -32.4527 10.3987 -11.0325 6.33538 -11.9652 -4.60538 TIMING: 7113000 CPU: 18762.7, 0.00257207/step Wall: 18762.7, 0.00257207/step, 2.06265 hours remaining, 210.550781 MB of memory in use. ENERGY: 7113000 643.7158 1898.1520 1831.4564 111.8428 -213372.6834 18406.3876 0.0000 0.0000 34546.2434 -155934.8853 299.0695 -190481.1288 -155845.5108 298.3815 72.2767 105.3249 561863.0981 4.0069 3.8975 PRESSURE: 7114000 77.2011 -49.2244 -70.6942 -49.2252 149.821 -79.7095 -70.6948 -79.7086 -12.7778 GPRESSURE: 7114000 106.223 -85.9331 -146.836 36.2312 141.976 -110.238 -9.08172 -143.323 66.7783 PRESSAVG: 7114000 9.80559 -5.64938 2.57692 -5.64937 -1.47341 5.22691 2.57695 5.22691 -14.6551 GPRESSAVG: 7114000 9.63181 -5.52653 2.75391 -5.78746 -1.45752 4.72351 2.24227 5.50469 -14.6208 TIMING: 7114000 CPU: 18765.2, 0.00256051/step Wall: 18765.2, 0.00256051/step, 2.05267 hours remaining, 210.550781 MB of memory in use. ENERGY: 7114000 647.7776 1876.4929 1821.1696 99.9702 -213673.0796 18457.1995 0.0000 0.0000 34521.4994 -156248.9704 298.8553 -190770.4698 -156148.5542 298.4265 71.4146 104.9924 563499.8479 -2.1076 -2.1488 PRESSURE: 7115000 133.426 -36.7828 48.5334 -36.7835 -27.2383 29.4978 48.5335 29.4982 -26.5779 GPRESSURE: 7115000 216.687 -1.7971 61.5957 33.431 -37.7767 77.8442 -5.41337 53.9377 -1.90022 PRESSAVG: 7115000 32.7611 -43.0915 -19.4671 -43.0915 -37.8107 -7.85156 -19.4671 -7.85153 7.06623 GPRESSAVG: 7115000 32.9106 -43.1993 -19.0155 -43.0162 -37.8781 -7.59756 -19.1579 -8.00757 6.86386 TIMING: 7115000 CPU: 18767.8, 0.0025645/step Wall: 18767.8, 0.0025645/step, 2.05516 hours remaining, 210.550781 MB of memory in use. ENERGY: 7115000 663.4260 1845.0241 1805.1107 95.2389 -213382.8600 18240.7654 0.0000 0.0000 34657.8201 -156075.4748 300.0354 -190733.2949 -155980.3807 298.1009 26.5367 59.0035 560732.4472 0.6722 0.6321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7115000 WRITING COORDINATES TO RESTART FILE AT STEP 7115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7116000 -72.9628 133.473 -99.7863 133.474 -296.152 3.34003 -99.7878 3.33999 -254.11 GPRESSURE: 7116000 -11.2943 100.786 -29.2108 110.654 -276.668 29.2779 -133.947 -13.8084 -232.033 PRESSAVG: 7116000 -0.491916 -4.63564 10.7201 -4.63562 3.28247 29.4404 10.7201 29.4403 5.31535 GPRESSAVG: 7116000 -0.696179 -4.34404 10.91 -4.72078 3.15044 29.3997 10.9052 29.3629 5.49519 TIMING: 7116000 CPU: 18770.4, 0.00258118/step Wall: 18770.4, 0.00258118/step, 2.06781 hours remaining, 210.550781 MB of memory in use. ENERGY: 7116000 638.6884 1950.8782 1826.0998 107.5396 -212841.9047 17831.5085 0.0000 0.0000 34527.4689 -155959.7213 298.9070 -190487.1903 -155877.4388 297.9428 -207.7415 -173.3319 562383.1400 2.7020 2.6498 LDB: ============= START OF LOAD BALANCING ============== 18774.4 LDB: ============== END OF LOAD BALANCING =============== 18774.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18774.4 LDB: ============= START OF LOAD BALANCING ============== 18774.6 LDB: Largest compute 5786 load 0.023698 is 19.7% of average load 0.120395 LDB: Average compute 0.001361 is 1.1% of average load 0.120395 LDB: TIME 18774.6 LOAD: AVG 0.120395 MAX 0.169054 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.527 MB LDB: TIME 18774.6 LOAD: AVG 0.120395 MAX 0.169054 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.531 MB LDB: TIME 18774.6 LOAD: AVG 0.120395 MAX 0.169054 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.531 MB LDB: ============== END OF LOAD BALANCING =============== 18774.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18774.7 PRESSURE: 7117000 124.861 80.0698 133.101 80.0689 60.3999 13.3129 133.101 13.3138 86.1233 GPRESSURE: 7117000 125.61 30.9972 187.683 65.7583 108.166 11.8878 70.028 74.4449 129.604 PRESSAVG: 7117000 -3.68305 7.01726 37.458 7.01724 -24.3247 4.2015 37.458 4.20147 32.8037 GPRESSAVG: 7117000 -3.40562 6.801 37.4073 7.17386 -23.8218 3.82799 37.8215 4.38297 32.4774 TIMING: 7117000 CPU: 18772.9, 0.0025714/step Wall: 18772.9, 0.0025714/step, 2.05926 hours remaining, 210.808594 MB of memory in use. ENERGY: 7117000 613.0074 1953.9881 1814.9974 92.0737 -213354.6098 18527.7523 0.0000 0.0000 34577.8025 -155774.9884 299.3427 -190352.7909 -155688.9988 298.8087 90.4613 121.1269 563061.0068 1.5986 1.7500 PRESSURE: 7118000 -23.0492 126.004 21.8507 126.004 61.4619 -27.7277 21.8516 -27.7274 317.882 GPRESSURE: 7118000 12.286 206.573 -29.9483 -19.716 94.7548 31.944 40.2135 -27.985 355.907 PRESSAVG: 7118000 5.11726 22.522 35.9772 22.522 -11.4643 -4.74152 35.9772 -4.74159 7.80771 GPRESSAVG: 7118000 4.95266 22.699 36.2031 22.5581 -11.6142 -4.59361 35.7844 -4.82752 8.00072 TIMING: 7118000 CPU: 18775.5, 0.00255067/step Wall: 18775.5, 0.00255067/step, 2.04195 hours remaining, 210.808594 MB of memory in use. ENERGY: 7118000 630.1080 1923.1758 1833.4530 103.1903 -213298.7157 18499.5312 0.0000 0.0000 34505.2366 -155804.0209 298.7145 -190309.2575 -155712.9269 299.0223 118.7650 154.3158 562681.6835 0.4869 0.4464 PRESSURE: 7119000 -96.4916 -40.8486 -77.8313 -40.8471 92.7272 -64.6618 -77.8294 -64.6614 68.4012 GPRESSURE: 7119000 -71.7463 -115.982 -93.368 -60.4799 115.44 -140.489 38.2372 31.2146 119.715 PRESSAVG: 7119000 28.6374 4.27775 23.4371 4.27777 -43.23 15.215 23.4371 15.215 -0.279648 GPRESSAVG: 7119000 28.6553 4.4831 23.8584 4.07205 -43.4604 15.3886 23.2847 14.7774 -0.450514 TIMING: 7119000 CPU: 18778.1, 0.00256212/step Wall: 18778.1, 0.00256212/step, 2.0504 hours remaining, 210.808594 MB of memory in use. ENERGY: 7119000 651.2267 1891.7041 1832.3327 98.5275 -212756.8745 17999.0280 0.0000 0.0000 34628.9193 -155655.1362 299.7852 -190284.0555 -155559.4030 298.7510 21.5456 54.4696 561648.8404 -4.9574 -5.0852 PRESSURE: 7120000 169.376 -94.9648 -139.099 -94.9639 258.973 32.0591 -139.099 32.0599 111.334 GPRESSURE: 7120000 118.176 -46.3444 -82.3821 -155.569 345.109 70.7137 -201.545 23.4244 180.752 PRESSAVG: 7120000 40.0111 -12.8109 2.67974 -12.811 -19.8148 -0.0756321 2.67978 -0.0755966 -13.9531 GPRESSAVG: 7120000 40.064 -12.9075 2.12747 -12.5702 -19.8231 -0.122768 3.29051 0.294741 -13.9808 TIMING: 7120000 CPU: 18780.6, 0.00256329/step Wall: 18780.6, 0.00256329/step, 2.05064 hours remaining, 210.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7120000 640.7083 1876.0482 1817.9510 107.9555 -212924.8494 18357.5520 0.0000 0.0000 34527.0276 -155597.6068 298.9031 -190124.6344 -155506.2713 299.5596 179.8945 214.6788 562219.1629 2.0810 2.0867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7120000 WRITING COORDINATES TO RESTART FILE AT STEP 7120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18784.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18784.7 LDB: =============== DONE WITH MIGRATION ================ 18784.7 LDB: ============= START OF LOAD BALANCING ============== 18784.9 LDB: Largest compute 5786 load 0.023883 is 19.8% of average load 0.120406 LDB: Average compute 0.001362 is 1.1% of average load 0.120406 LDB: TIME 18785 LOAD: AVG 0.120406 MAX 0.167699 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 18785 LOAD: AVG 0.120406 MAX 0.167699 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 18785 LOAD: AVG 0.120406 MAX 0.167699 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: ============== END OF LOAD BALANCING =============== 18785 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18785 PRESSURE: 7121000 -139.845 -81.3506 21.1121 -81.3519 -298.663 48.5449 21.1113 48.5439 -613.049 GPRESSURE: 7121000 -178.749 -51.6201 41.3807 -47.2376 -284.578 73.4127 46.8195 38.4733 -484.781 PRESSAVG: 7121000 22.9133 -10.2798 -1.33024 -10.2798 -25.4418 1.13883 -1.33021 1.13883 13.6664 GPRESSAVG: 7121000 23.1033 -9.97548 -1.05367 -10.581 -25.5845 1.06784 -2.02295 1.55444 13.6513 TIMING: 7121000 CPU: 18783.2, 0.00262855/step Wall: 18783.2, 0.00262855/step, 2.10211 hours remaining, 211.984375 MB of memory in use. ENERGY: 7121000 641.8321 1910.7621 1805.0303 105.4295 -212383.5253 17579.2698 0.0000 0.0000 34542.7722 -155798.4293 299.0394 -190341.2015 -155706.5038 299.2886 -350.5192 -316.0360 562992.9214 3.7126 3.7234 PRESSURE: 7122000 221.975 -36.6535 -67.3007 -36.6546 98.9415 -30.4533 -67.3006 -30.4516 163.105 GPRESSURE: 7122000 244.934 -128.503 -31.9045 -84.0341 87.3949 -22.2826 -66.7446 -40.2627 253.032 PRESSAVG: 7122000 0.0484299 -21.9992 -39.0709 -21.9992 18.5819 7.75148 -39.0709 7.75144 -14.6325 GPRESSAVG: 7122000 -0.0490907 -22.0512 -38.6308 -21.9276 18.7927 8.2242 -39.2338 7.34223 -14.8127 TIMING: 7122000 CPU: 18785.8, 0.00255638/step Wall: 18785.8, 0.00255638/step, 2.04368 hours remaining, 212.183594 MB of memory in use. ENERGY: 7122000 647.0176 1916.3314 1829.0602 110.7532 -212897.0017 18334.0112 0.0000 0.0000 34630.1815 -155429.6467 299.7961 -190059.8282 -155331.4865 299.5123 161.3405 195.1203 561173.6688 1.3326 1.3103 PRESSURE: 7123000 -360.592 122.999 -85.5831 123 111.129 84.109 -85.5824 84.108 -304.443 GPRESSURE: 7123000 -307 152.432 -91.5261 57.4645 110.317 56.6436 -41.553 88.3561 -247.27 PRESSAVG: 7123000 47.3558 -22.1403 4.14046 -22.1403 9.81616 7.28615 4.14047 7.28612 -39.6008 GPRESSAVG: 7123000 47.6174 -22.3334 3.85764 -22.4239 9.93289 7.67426 4.08899 6.81514 -39.6412 TIMING: 7123000 CPU: 18788.4, 0.00255477/step Wall: 18788.4, 0.00255477/step, 2.04168 hours remaining, 212.183594 MB of memory in use. ENERGY: 7123000 655.6307 1885.4676 1843.3663 100.4394 -212777.2385 17994.0677 0.0000 0.0000 34729.8719 -155568.3949 300.6592 -190298.2668 -155469.3278 299.3286 -184.6354 -147.9845 563000.5528 5.8571 5.9697 PRESSURE: 7124000 -248.029 248.512 22.1602 248.512 69.7548 4.29454 22.1593 4.29541 -70.2738 GPRESSURE: 7124000 -201.406 196.567 -14.7857 186.241 83.0401 59.1312 70.7067 -38.5855 -30.463 PRESSAVG: 7124000 -18.6618 15.0845 16.0411 15.0845 27.6527 0.191613 16.0411 0.191589 -24.3006 GPRESSAVG: 7124000 -18.7599 14.9385 16.4953 15.1016 27.5464 -0.283716 15.911 0.370369 -24.1325 TIMING: 7124000 CPU: 18790.9, 0.00256496/step Wall: 18790.9, 0.00256496/step, 2.04912 hours remaining, 212.183594 MB of memory in use. ENERGY: 7124000 611.7498 1850.1771 1843.9028 114.5696 -212581.7363 17966.2335 0.0000 0.0000 34629.2135 -155565.8901 299.7878 -190195.1036 -155466.7763 299.2213 -82.8492 -49.6095 563424.5883 -5.1033 -5.1153 LDB: ============= START OF LOAD BALANCING ============== 18794.9 LDB: ============== END OF LOAD BALANCING =============== 18794.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18794.9 LDB: ============= START OF LOAD BALANCING ============== 18795.2 LDB: Largest compute 5786 load 0.022811 is 18.9% of average load 0.120400 LDB: Average compute 0.001358 is 1.1% of average load 0.120400 LDB: TIME 18795.2 LOAD: AVG 0.1204 MAX 0.169802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.172 MB LDB: TIME 18795.2 LOAD: AVG 0.1204 MAX 0.169802 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 18795.2 LOAD: AVG 0.1204 MAX 0.169802 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18795.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18795.2 PRESSURE: 7125000 79.8136 -136.991 183.17 -136.99 49.2232 -24.0174 183.17 -24.0173 184.701 GPRESSURE: 7125000 124.442 -105.73 190.433 -112.534 71.5279 -8.14931 214.571 -65.1419 225.644 PRESSAVG: 7125000 -6.02205 18.9686 13.1357 18.9687 10.176 11.8932 13.1358 11.8932 -8.38171 GPRESSAVG: 7125000 -6.14308 19.2499 12.8704 19.1592 10.0889 11.7065 13.3567 11.9229 -8.10262 TIMING: 7125000 CPU: 18793.5, 0.00258457/step Wall: 18793.5, 0.00258457/step, 2.06406 hours remaining, 211.195312 MB of memory in use. ENERGY: 7125000 636.3734 1829.5901 1804.0166 112.4037 -213026.3229 18446.4346 0.0000 0.0000 34395.7817 -155801.7228 297.7669 -190197.5045 -155719.1752 299.3748 104.5792 140.5379 561660.5335 -1.4093 -1.3856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7125000 WRITING COORDINATES TO RESTART FILE AT STEP 7125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7126000 92.3718 75.7192 208.133 75.7203 304.993 173.805 208.133 173.804 61.5189 GPRESSURE: 7126000 159.617 34.589 136.627 93.9809 312.904 188.473 314.213 65.4826 77.7502 PRESSAVG: 7126000 8.45423 -12.3814 29.5704 -12.3814 -0.0543149 -23.352 29.5703 -23.352 -14.2696 GPRESSAVG: 7126000 8.43299 -12.73 29.713 -12.1425 0.0781514 -23.6844 29.4519 -23.0161 -14.5301 TIMING: 7126000 CPU: 18796.1, 0.00259908/step Wall: 18796.1, 0.00259908/step, 2.07493 hours remaining, 211.523438 MB of memory in use. ENERGY: 7126000 635.9113 1893.2472 1833.7949 104.1199 -213061.9411 18454.2437 0.0000 0.0000 34759.3199 -155381.3041 300.9141 -190140.6240 -155296.6464 299.3365 152.9614 183.4240 562748.1036 -1.9566 -2.0063 PRESSURE: 7127000 -162.11 -73.4387 -36.5659 -73.4386 -282.798 100.294 -36.5654 100.295 -313.869 GPRESSURE: 7127000 -109.567 -117.495 -52.4606 -50.9939 -238.329 168.216 20.3482 21.3441 -308.354 PRESSAVG: 7127000 8.5587 -21.9045 7.15245 -21.9045 24.2295 14.7095 7.15245 14.7096 -4.50302 GPRESSAVG: 7127000 8.84524 -21.7441 6.9867 -21.9179 23.8948 15.2598 7.34268 14.1404 -4.46915 TIMING: 7127000 CPU: 18798.7, 0.00255293/step Wall: 18798.7, 0.00255293/step, 2.03738 hours remaining, 211.523438 MB of memory in use. ENERGY: 7127000 626.0787 1863.2668 1853.7676 108.3713 -212532.8041 17704.6164 0.0000 0.0000 34912.0559 -155464.6475 302.2364 -190376.7033 -155359.7820 300.5781 -252.9256 -218.7500 562345.8323 9.4284 9.4236 PRESSURE: 7128000 79.5043 -162.99 124.237 -162.991 -62.9367 -72.7678 124.237 -72.7664 42.5741 GPRESSURE: 7128000 119.56 -193.357 78.7216 -170.905 -17.2598 -48.8241 97.9277 -63.7825 51.4129 PRESSAVG: 7128000 32.1594 3.17341 -7.22562 3.1734 -6.3453 18.053 -7.22563 18.053 -17.727 GPRESSAVG: 7128000 32.0241 2.96667 -7.56389 3.03995 -6.28908 17.7223 -7.39428 18.3741 -17.5388 TIMING: 7128000 CPU: 18801.2, 0.00255981/step Wall: 18801.2, 0.00255981/step, 2.04216 hours remaining, 211.781250 MB of memory in use. ENERGY: 7128000 644.7491 1926.2149 1851.8516 111.7098 -212775.1552 18190.6516 0.0000 0.0000 34772.5712 -155277.4069 301.0288 -190049.9780 -155185.3303 300.0185 19.7139 51.2378 564104.2288 2.6957 2.7321 LDB: ============= START OF LOAD BALANCING ============== 18805.2 LDB: ============== END OF LOAD BALANCING =============== 18805.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18805.2 LDB: ============= START OF LOAD BALANCING ============== 18805.5 LDB: Largest compute 5786 load 0.022804 is 18.9% of average load 0.120376 LDB: Average compute 0.001359 is 1.1% of average load 0.120376 LDB: TIME 18805.5 LOAD: AVG 0.120376 MAX 0.170562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.918 MB LDB: TIME 18805.5 LOAD: AVG 0.120376 MAX 0.170562 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: TIME 18805.5 LOAD: AVG 0.120376 MAX 0.170562 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18805.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18805.5 PRESSURE: 7129000 -293.727 -146.964 -53.0308 -146.963 48.1022 -35.2239 -53.0303 -35.2255 -167.533 GPRESSURE: 7129000 -280.202 -162.129 -39.2653 -62.768 59.6854 -6.07975 -111.285 -67.7986 -83.1657 PRESSAVG: 7129000 19.6194 -15.5841 23.295 -15.5841 -19.9511 6.92292 23.295 6.92289 -13.1861 GPRESSAVG: 7129000 19.6998 -15.8433 23.4407 -15.4406 -19.8456 6.75652 23.8025 7.31083 -13.3108 TIMING: 7129000 CPU: 18803.8, 0.00257798/step Wall: 18803.8, 0.00257798/step, 2.05594 hours remaining, 211.203125 MB of memory in use. ENERGY: 7129000 621.2275 1904.7547 1879.5402 109.3355 -212025.7586 17828.6664 0.0000 0.0000 34504.0080 -155178.2262 298.7038 -189682.2342 -155084.5848 300.2769 -137.7194 -101.2276 563560.0169 -4.5059 -4.4855 PRESSURE: 7130000 174.737 109.602 15.8882 109.601 -240.199 -91.732 15.8886 -91.7325 -106.659 GPRESSURE: 7130000 194.258 159.14 4.39162 24.0145 -175.078 -50.9053 38.6308 -141.589 -87.2833 PRESSAVG: 7130000 29.2031 -12.6663 -11.7649 -12.6663 -12.9247 -18.3595 -11.7649 -18.3595 -5.65783 GPRESSAVG: 7130000 29.1192 -12.8323 -11.233 -12.3069 -12.8073 -17.9205 -12.2297 -18.2516 -5.75118 TIMING: 7130000 CPU: 18806.4, 0.00256884/step Wall: 18806.4, 0.00256884/step, 2.04794 hours remaining, 211.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7130000 629.7962 1899.6996 1850.1113 104.0408 -212483.2293 17992.1317 0.0000 0.0000 34559.6183 -155447.8314 299.1853 -190007.4497 -155353.6849 299.9320 -57.3739 -22.7011 562719.4067 3.5402 3.5203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7130000 WRITING COORDINATES TO RESTART FILE AT STEP 7130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7131000 73.4543 -52.5912 -8.64282 -52.5907 -121.296 -98.8417 -8.64434 -98.8418 166.062 GPRESSURE: 7131000 112.08 -60.3048 30.9768 -71.1229 -71.2584 -135.887 -75.646 -9.82812 174.836 PRESSAVG: 7131000 34.1696 18.6725 1.00802 18.6725 -28.9816 28.0188 1.00797 28.0188 18.5535 GPRESSAVG: 7131000 34.0933 19.1936 -0.015836 18.216 -29.0702 27.7718 1.7605 28.241 18.5084 TIMING: 7131000 CPU: 18808.9, 0.00258471/step Wall: 18808.9, 0.00258471/step, 2.05987 hours remaining, 211.203125 MB of memory in use. ENERGY: 7131000 637.3590 1917.7587 1809.1149 104.5792 -212735.4891 18051.8052 0.0000 0.0000 34683.3693 -155531.5028 300.2566 -190214.8721 -155432.4379 299.4294 39.4070 71.8858 561549.4970 7.9138 7.8438 PRESSURE: 7132000 0.790574 -5.00779 -111.441 -5.00632 -105.756 81.5306 -111.44 81.5302 -264.866 GPRESSURE: 7132000 17.2927 -4.03948 -152.646 -102.513 -19.9521 72.9705 -74.3328 47.7447 -264.879 PRESSAVG: 7132000 12.4296 -18.4586 -11.8037 -18.4586 -6.63611 9.42441 -11.8037 9.4244 -4.03755 GPRESSAVG: 7132000 12.5254 -18.8019 -11.5985 -18.3563 -6.78513 9.26091 -12.1181 9.76988 -3.8434 TIMING: 7132000 CPU: 18811.5, 0.00256053/step Wall: 18811.5, 0.00256053/step, 2.03989 hours remaining, 211.203125 MB of memory in use. ENERGY: 7132000 615.1542 1873.7377 1824.6796 106.3591 -212780.7066 18005.1686 0.0000 0.0000 34567.2108 -155788.3967 299.2510 -190355.6074 -155699.1070 298.8400 -123.2770 -89.1794 564542.8597 0.5853 0.6323 LDB: ============= START OF LOAD BALANCING ============== 18815.5 LDB: ============== END OF LOAD BALANCING =============== 18815.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18815.5 LDB: ============= START OF LOAD BALANCING ============== 18815.8 LDB: Largest compute 5786 load 0.022912 is 19.0% of average load 0.120314 LDB: Average compute 0.001359 is 1.1% of average load 0.120314 LDB: TIME 18815.8 LOAD: AVG 0.120314 MAX 0.170134 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.203 MB LDB: TIME 18815.8 LOAD: AVG 0.120314 MAX 0.170134 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: TIME 18815.8 LOAD: AVG 0.120314 MAX 0.170134 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: ============== END OF LOAD BALANCING =============== 18815.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18815.8 PRESSURE: 7133000 81.9086 -188.895 19.0482 -188.896 -267.543 -96.3036 19.0478 -96.3039 120.231 GPRESSURE: 7133000 139.761 -101.671 84.8329 -124.118 -228.066 -110.475 56.6298 -19.9826 137.968 PRESSAVG: 7133000 24.539 12.997 -20.2911 12.997 -46.8154 15.5671 -20.2911 15.5671 25.5098 GPRESSAVG: 7133000 24.5849 13.4544 -20.5624 13.109 -46.741 16.2814 -20.4937 14.6797 25.3699 TIMING: 7133000 CPU: 18814.1, 0.00257493/step Wall: 18814.1, 0.00257493/step, 2.05065 hours remaining, 212.246094 MB of memory in use. ENERGY: 7133000 638.6105 1876.3029 1812.6320 116.9238 -212733.7852 18094.5598 0.0000 0.0000 34580.7552 -155614.0009 299.3683 -190194.7561 -155517.3412 298.9065 -21.8012 16.5543 564281.5072 1.0778 1.0713 PRESSURE: 7134000 -41.6006 -206.106 -19.0126 -206.105 -199.43 -32.4976 -19.0121 -32.4973 358.85 GPRESSURE: 7134000 22.4425 -135.251 -31.076 -237.391 -127.435 10.4411 14.9934 -104.516 326.686 PRESSAVG: 7134000 -22.0605 5.57099 13.5228 5.57102 22.8858 -6.82725 13.5228 -6.82728 -8.6444 GPRESSAVG: 7134000 -22.0099 5.42356 13.5496 5.41358 22.8199 -7.08907 13.2955 -6.76954 -8.36685 TIMING: 7134000 CPU: 18816.6, 0.00256225/step Wall: 18816.6, 0.00256225/step, 2.03984 hours remaining, 212.246094 MB of memory in use. ENERGY: 7134000 631.9934 1921.7697 1821.2129 97.4289 -212668.2136 18142.9984 0.0000 0.0000 34508.7618 -155544.0485 298.7450 -190052.8103 -155453.7994 299.5999 39.2732 73.8976 561514.7803 -2.6064 -2.5190 PRESSURE: 7135000 72.0944 30.8838 108.047 30.8825 136.633 -0.391326 108.047 -0.391224 -63.9372 GPRESSURE: 7135000 85.2707 50.724 180.259 121.665 159.812 -34.0362 48.0019 -55.7011 8.79823 PRESSAVG: 7135000 -17.7188 -1.32583 6.07642 -1.32581 -21.5466 -29.5027 6.07642 -29.5027 20.9114 GPRESSAVG: 7135000 -17.7658 -1.45943 6.31773 -1.04207 -21.5092 -29.362 6.10734 -29.3365 21.0311 TIMING: 7135000 CPU: 18819.2, 0.00256272/step Wall: 18819.2, 0.00256272/step, 2.0395 hours remaining, 212.246094 MB of memory in use. ENERGY: 7135000 650.3993 1888.6085 1821.7211 109.7221 -212759.4186 18229.8460 0.0000 0.0000 34661.4575 -155397.6640 300.0669 -190059.1215 -155301.6018 300.3345 48.2634 84.6270 562194.4584 -6.1180 -6.0813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7135000 WRITING COORDINATES TO RESTART FILE AT STEP 7135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7136000 -155.749 -104.657 9.46911 -104.656 -119.759 -26.4801 9.46861 -26.4813 30.7233 GPRESSURE: 7136000 -119.064 -68.2613 -19.3268 -33.1852 -50.9703 -34.4947 88.3605 -47.9011 26.5142 PRESSAVG: 7136000 4.04444 4.72501 -0.277626 4.72501 -25.2593 8.83405 -0.277634 8.83404 26.2049 GPRESSAVG: 7136000 4.23754 5.17702 -0.599561 4.59823 -25.41 8.94644 -0.198928 8.84815 26.2912 TIMING: 7136000 CPU: 18821.9, 0.00264554/step Wall: 18821.9, 0.00264554/step, 2.10468 hours remaining, 212.246094 MB of memory in use. ENERGY: 7136000 641.4381 1903.2406 1842.2414 107.3499 -212704.6377 18084.3317 0.0000 0.0000 34845.3423 -155280.6938 301.6588 -190126.0361 -155188.8958 300.3054 -81.5950 -47.8402 563975.2421 1.6634 1.7062 LDB: ============= START OF LOAD BALANCING ============== 18825.9 LDB: ============== END OF LOAD BALANCING =============== 18825.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18825.9 LDB: ============= START OF LOAD BALANCING ============== 18826.1 LDB: Largest compute 5786 load 0.023791 is 19.8% of average load 0.120320 LDB: Average compute 0.001361 is 1.1% of average load 0.120320 LDB: TIME 18826.1 LOAD: AVG 0.12032 MAX 0.171452 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 18826.1 LOAD: AVG 0.12032 MAX 0.171452 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: TIME 18826.1 LOAD: AVG 0.12032 MAX 0.171452 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: ============== END OF LOAD BALANCING =============== 18826.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18826.1 PRESSURE: 7137000 37.5881 -12.9043 -12.9562 -12.903 -55.5742 -19.6379 -12.9579 -19.6372 86.2379 GPRESSURE: 7137000 60.0104 -27.5545 17.1437 71.9555 -13.7846 -34.6221 -75.1803 -11.6919 118.979 PRESSAVG: 7137000 4.10257 -5.02498 -30.0819 -5.02495 -2.13656 25.6739 -30.0819 25.6739 -14.4071 GPRESSAVG: 7137000 4.33656 -5.02354 -29.9205 -5.32362 -2.40825 25.3488 -30.1932 25.9537 -14.5822 TIMING: 7137000 CPU: 18824.4, 0.00258167/step Wall: 18824.4, 0.00258167/step, 2.05314 hours remaining, 210.632812 MB of memory in use. ENERGY: 7137000 664.9237 1867.4425 1821.5769 106.0524 -212966.6247 18301.5811 0.0000 0.0000 34576.7878 -155628.2603 299.3339 -190205.0481 -155543.8019 300.2358 22.7506 55.0681 561890.7827 -4.1470 -4.2180 PRESSURE: 7138000 -79.0126 62.6235 142.781 62.6244 136.988 -197.783 142.781 -197.783 93.6629 GPRESSURE: 7138000 -75.7124 53.8932 129.274 84.3783 196.35 -199.621 143.991 -202.278 125.962 PRESSAVG: 7138000 6.65734 -10.1232 10.8964 -10.1232 15.5291 -12.4803 10.8964 -12.4803 -6.4138 GPRESSAVG: 7138000 6.33864 -10.5151 10.573 -9.94269 15.7659 -12.3053 11.0128 -12.4798 -6.43304 TIMING: 7138000 CPU: 18827, 0.00256149/step Wall: 18827, 0.00256149/step, 2.03638 hours remaining, 210.632812 MB of memory in use. ENERGY: 7138000 644.6521 1932.4368 1827.6342 104.6980 -213031.8301 18254.3455 0.0000 0.0000 34571.6681 -155696.3954 299.2896 -190268.0635 -155599.7377 299.5347 50.5460 82.2000 561432.2921 5.2575 5.2238 PRESSURE: 7139000 30.8529 -49.9976 51.2816 -49.9988 0.298975 24.2107 51.282 24.2121 -77.7109 GPRESSURE: 7139000 -6.71001 16.5185 64.2119 -44.2472 87.1855 71.6374 59.4475 10.5254 -40.0555 PRESSAVG: 7139000 -6.57341 -34.9409 17.1756 -34.9408 18.1332 21.0919 17.1756 21.0919 -13.1414 GPRESSAVG: 7139000 -6.71134 -34.3428 17.2388 -35.0123 18.0962 20.793 17.1694 21.4532 -12.9277 TIMING: 7139000 CPU: 18829.6, 0.0025619/step Wall: 18829.6, 0.0025619/step, 2.036 hours remaining, 210.632812 MB of memory in use. ENERGY: 7139000 618.8688 1926.2437 1835.3126 111.4632 -212640.9269 18115.5546 0.0000 0.0000 34515.9855 -155517.4987 298.8075 -190033.4841 -155426.2015 299.6776 -15.5197 13.4733 562583.0131 -0.5272 -0.5143 PRESSURE: 7140000 66.7381 25.3149 -52.4877 25.3141 -159.443 -143.715 -52.4876 -143.714 -344.941 GPRESSURE: 7140000 107.704 -1.75385 -3.73847 43.9645 -78.988 -122.433 -32.3349 -113.433 -355.41 PRESSAVG: 7140000 -10.6128 34.5728 -9.94106 34.5728 -13.4641 -0.902898 -9.94109 -0.902912 43.3778 GPRESSAVG: 7140000 -10.4277 34.6753 -9.97795 34.2695 -13.4828 -1.31844 -9.68897 -0.809706 43.3755 TIMING: 7140000 CPU: 18832.1, 0.00256559/step Wall: 18832.1, 0.00256559/step, 2.03822 hours remaining, 210.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7140000 668.0883 1925.8730 1835.6445 118.4541 -212157.8392 17719.4369 0.0000 0.0000 34316.2713 -155574.0711 297.0786 -189890.3425 -155478.8050 299.7287 -145.8820 -108.8981 561695.8224 6.4336 6.4884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7140000 WRITING COORDINATES TO RESTART FILE AT STEP 7140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18836.2 LDB: ============== END OF LOAD BALANCING =============== 18836.2 LDB: =============== DONE WITH MIGRATION ================ 18836.2 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18836.4 LDB: Largest compute 5786 load 0.024226 is 20.1% of average load 0.120447 LDB: Average compute 0.001355 is 1.1% of average load 0.120447 LDB: TIME 18836.4 LOAD: AVG 0.120447 MAX 0.171714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.664 MB LDB: TIME 18836.4 LOAD: AVG 0.120447 MAX 0.171714 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.664 MB LDB: TIME 18836.4 LOAD: AVG 0.120447 MAX 0.171714 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.664 MB LDB: ============== END OF LOAD BALANCING =============== 18836.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18836.4 PRESSURE: 7141000 -15.5585 -124.336 -32.7602 -124.336 11.6701 35.448 -32.7609 35.4482 -65.0276 GPRESSURE: 7141000 -8.66881 -140.611 -10.9876 -184.165 56.9628 7.49817 -19.1314 47.4108 -10.7407 PRESSAVG: 7141000 33.0695 -9.38819 -4.07601 -9.3882 -31.9674 22.987 -4.07602 22.987 -3.36083 GPRESSAVG: 7141000 32.9812 -9.91967 -3.71658 -8.97223 -32.1435 23.3397 -3.93571 22.8686 -3.20431 TIMING: 7141000 CPU: 18834.7, 0.00259553/step Wall: 18834.7, 0.00259553/step, 2.06128 hours remaining, 210.949219 MB of memory in use. ENERGY: 7141000 638.3197 1902.9464 1819.7041 106.6406 -212693.4047 18164.7816 0.0000 0.0000 34566.1215 -155494.8907 299.2416 -190061.0122 -155404.2268 299.6544 -22.9720 12.5178 563066.5214 -0.7529 -0.7889 PRESSURE: 7142000 -134.413 8.62198 -65.8015 8.62208 -101.247 -84.3766 -65.8014 -84.3784 -191.047 GPRESSURE: 7142000 -105.415 51.0543 -90.3567 -33.0385 -69.3367 -166.111 -10.353 -49.0685 -155.432 PRESSAVG: 7142000 -12.0754 -21.8887 -27.129 -21.8887 8.92988 4.08857 -27.1289 4.08858 9.28844 GPRESSAVG: 7142000 -12.0974 -21.8917 -27.0613 -22.4559 9.0139 3.58896 -27.6979 4.231 9.15206 TIMING: 7142000 CPU: 18837.3, 0.00256121/step Wall: 18837.3, 0.00256121/step, 2.03332 hours remaining, 211.152344 MB of memory in use. ENERGY: 7142000 662.6964 1877.2073 1823.4927 93.7401 -212684.4571 17978.5863 0.0000 0.0000 34701.7775 -155546.9567 300.4160 -190248.7342 -155450.6085 300.5122 -142.2360 -110.0610 561322.4639 2.0476 2.0228 PRESSURE: 7143000 -192.752 58.4861 147.111 58.4864 17.642 39.2101 147.112 39.2101 -26.7014 GPRESSURE: 7143000 -201.764 79.3663 105.558 64.6389 17.242 -21.9513 113.418 9.0439 97.7655 PRESSAVG: 7143000 -23.0343 20.8334 1.28059 20.8333 8.20426 -14.5903 1.28058 -14.5903 30.6465 GPRESSAVG: 7143000 -22.8787 20.6329 1.02401 21.2294 7.8366 -13.6392 1.13472 -14.8821 30.796 TIMING: 7143000 CPU: 18839.8, 0.00256095/step Wall: 18839.8, 0.00256095/step, 2.0324 hours remaining, 211.152344 MB of memory in use. ENERGY: 7143000 601.3274 1969.5175 1844.9445 117.9777 -212684.9092 18075.5882 0.0000 0.0000 34345.1385 -155730.4154 297.3285 -190075.5539 -155630.5765 299.7091 -67.2705 -28.9188 564252.2010 5.2722 5.2513 PRESSURE: 7144000 -370.116 19.7681 -70.681 19.7678 -399.637 185.341 -70.6806 185.34 -425.151 GPRESSURE: 7144000 -319.397 80.202 -68.1 4.898 -397.051 116.569 -143.893 180.078 -371.963 PRESSAVG: 7144000 1.41046 8.66688 -4.9818 8.66688 13.8385 -16.3009 -4.98186 -16.3009 -17.2734 GPRESSAVG: 7144000 1.48399 8.6777 -5.12882 8.66555 14.0588 -16.4576 -4.39561 -16.0627 -17.3157 TIMING: 7144000 CPU: 18842.4, 0.00255772/step Wall: 18842.4, 0.00255772/step, 2.02912 hours remaining, 211.152344 MB of memory in use. ENERGY: 7144000 629.4294 1854.7595 1814.2306 111.3108 -211836.2803 17338.6055 0.0000 0.0000 34614.0020 -155473.9425 299.6561 -190087.9445 -155373.1789 299.2878 -398.3014 -362.8034 562775.7738 -0.6748 -0.5910 LDB: ============= START OF LOAD BALANCING ============== 18846.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18846.4 LDB: =============== DONE WITH MIGRATION ================ 18846.4 LDB: ============= START OF LOAD BALANCING ============== 18846.7 LDB: Largest compute 5786 load 0.024898 is 20.7% of average load 0.120406 LDB: Average compute 0.001364 is 1.1% of average load 0.120406 LDB: TIME 18846.7 LOAD: AVG 0.120406 MAX 0.168217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.75 MB LDB: TIME 18846.7 LOAD: AVG 0.120406 MAX 0.168217 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.75 MB LDB: TIME 18846.7 LOAD: AVG 0.120406 MAX 0.168217 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18846.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18846.7 PRESSURE: 7145000 103.304 41.0536 13.589 41.0535 -232.708 60.1285 13.5887 60.1278 201.259 GPRESSURE: 7145000 114.728 47.8178 43.54 93.3979 -163.791 -14.5105 -78.1459 184.824 227.084 PRESSAVG: 7145000 18.724 -2.0716 -1.8394 -2.07163 -17.415 24.9194 -1.83943 24.9194 13.0159 GPRESSAVG: 7145000 18.5615 -2.0429 -1.79015 -2.14362 -17.1947 24.9147 -1.82111 24.667 12.8083 TIMING: 7145000 CPU: 18845, 0.00257137/step Wall: 18845, 0.00257137/step, 2.03924 hours remaining, 211.003906 MB of memory in use. ENERGY: 7145000 619.8336 1849.5946 1812.9645 107.3928 -213057.7312 18297.3637 0.0000 0.0000 34780.6867 -155589.8953 301.0991 -190370.5820 -155490.6364 299.6404 23.9520 59.3403 563503.7485 4.7750 4.7250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7145000 WRITING COORDINATES TO RESTART FILE AT STEP 7145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7146000 113.309 -76.9512 117.808 -76.9515 -98.1882 44.64 117.809 44.6404 -43.8789 GPRESSURE: 7146000 162.844 -13.2219 123.941 -104.59 -50.732 70.1713 121.79 -51.5588 -37.8331 PRESSAVG: 7146000 -24.2821 1.63051 17.9085 1.63053 28.9967 3.27896 17.9085 3.27893 -7.24795 GPRESSAVG: 7146000 -24.2025 1.65392 18.1695 1.63356 28.8561 2.87185 17.7516 3.53811 -7.25899 TIMING: 7146000 CPU: 18847.5, 0.00257821/step Wall: 18847.5, 0.00257821/step, 2.04395 hours remaining, 211.207031 MB of memory in use. ENERGY: 7146000 622.4237 1953.4308 1816.4005 101.0947 -212933.1083 18155.8584 0.0000 0.0000 34700.7284 -155583.1717 300.4069 -190283.9001 -155490.7720 299.5111 -9.5862 24.7597 562700.0916 -0.8445 -0.8685 PRESSURE: 7147000 50.0466 -18.0325 19.0527 -18.0332 -266.271 -89.3659 19.0528 -89.3664 42.8734 GPRESSURE: 7147000 80.023 -6.53576 16.7275 50.1283 -255.609 -103.05 -30.1608 -51.7666 106.159 PRESSAVG: 7147000 7.25391 10.796 38.8315 10.7959 4.38584 -31.9205 38.8315 -31.9206 2.9284 GPRESSAVG: 7147000 7.13493 10.7743 38.6771 10.9959 4.41543 -32.0861 38.6074 -31.8213 3.08514 TIMING: 7147000 CPU: 18850.1, 0.00256905/step Wall: 18850.1, 0.00256905/step, 2.03597 hours remaining, 211.207031 MB of memory in use. ENERGY: 7147000 614.6897 1857.2934 1836.5166 118.3774 -213011.3578 18085.7604 0.0000 0.0000 34455.4174 -156043.3029 298.2832 -190498.7204 -155945.1721 298.7789 -57.7837 -23.1424 561852.2726 4.8561 4.8785 PRESSURE: 7148000 66.7031 -136.53 86.9864 -136.53 8.98811 21.2936 86.9857 21.2936 101.413 GPRESSURE: 7148000 52.5006 -102.798 147.893 -152.445 45.4497 46.5197 47.7005 16.1927 177.7 PRESSAVG: 7148000 5.50452 24.6527 -5.37701 24.6527 -19.6438 -1.3713 -5.377 -1.37139 21.9195 GPRESSAVG: 7148000 5.44112 25.2515 -5.32666 24.3391 -19.3982 -1.6842 -5.24111 -1.12271 21.8613 TIMING: 7148000 CPU: 18852.7, 0.002564/step Wall: 18852.7, 0.002564/step, 2.03126 hours remaining, 211.207031 MB of memory in use. ENERGY: 7148000 659.9794 1927.2289 1835.2867 113.6253 -213038.6042 18276.5483 0.0000 0.0000 34610.7349 -155615.2007 299.6278 -190225.9356 -155521.0620 298.9257 59.0348 91.8833 561578.4277 2.5934 2.6347 LDB: ============= START OF LOAD BALANCING ============== 18856.7 LDB: ============== END OF LOAD BALANCING =============== 18856.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18856.7 LDB: ============= START OF LOAD BALANCING ============== 18857 LDB: Largest compute 5786 load 0.022930 is 19.0% of average load 0.120442 LDB: Average compute 0.001355 is 1.1% of average load 0.120442 LDB: TIME 18857 LOAD: AVG 0.120442 MAX 0.17086 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.652 MB LDB: TIME 18857 LOAD: AVG 0.120442 MAX 0.17086 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.652 MB LDB: TIME 18857 LOAD: AVG 0.120442 MAX 0.17086 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18857 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18857 PRESSURE: 7149000 -50.9683 -97.4181 29.3965 -97.4193 -42.8386 71.3093 29.3975 71.3085 -33.1736 GPRESSURE: 7149000 28.7546 -73.769 54.3735 -13.3939 18.2096 7.04407 15.898 88.1427 -70.414 PRESSAVG: 7149000 -6.61895 -7.34977 -21.2638 -7.34978 5.66508 9.64061 -21.2638 9.64061 27.4164 GPRESSAVG: 7149000 -6.50709 -7.89075 -21.179 -6.81268 5.34872 9.82668 -21.5303 9.10188 27.6049 TIMING: 7149000 CPU: 18855.3, 0.00258201/step Wall: 18855.3, 0.00258201/step, 2.04481 hours remaining, 210.484375 MB of memory in use. ENERGY: 7149000 652.7248 1960.1395 1824.2642 113.1929 -213057.1491 18184.6808 0.0000 0.0000 34660.2951 -155661.8518 300.0568 -190322.1469 -155566.4114 299.3284 -42.3268 -7.8166 562305.8419 8.8208 8.8155 PRESSURE: 7150000 -36.0718 29.0306 -37.1912 29.0316 76.439 -118.351 -37.1899 -118.349 -58.7866 GPRESSURE: 7150000 14.9963 54.0576 -23.4727 8.4172 90.4315 -92.7195 -115.227 -84.8569 -23.2758 PRESSAVG: 7150000 3.5975 -28.3803 -24.0155 -28.3803 -12.3714 -3.5187 -24.0155 -3.51868 11.5592 GPRESSAVG: 7150000 3.4677 -28.557 -23.9845 -28.5171 -12.14 -3.01833 -23.3823 -3.4526 11.4558 TIMING: 7150000 CPU: 18857.8, 0.00256391/step Wall: 18857.8, 0.00256391/step, 2.02976 hours remaining, 210.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7150000 659.4896 1905.4177 1825.6370 109.6598 -212353.8321 18111.7486 0.0000 0.0000 34653.2023 -155088.6771 299.9954 -189741.8794 -154994.1230 300.2487 -6.1398 27.3840 562543.5573 0.9284 0.9278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7150000 WRITING COORDINATES TO RESTART FILE AT STEP 7150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7151000 -4.46268 -154.974 176.899 -154.973 521.986 152.714 176.898 152.715 139.262 GPRESSURE: 7151000 83.19 -115.054 238.476 -219.861 515.113 123.908 179.953 131.305 147.325 PRESSAVG: 7151000 -14.623 -6.57548 -9.93174 -6.57546 16.2875 -3.68881 -9.93174 -3.68881 18.5766 GPRESSAVG: 7151000 -14.5328 -6.03443 -9.80489 -6.14351 16.2172 -4.19403 -9.9116 -3.57327 18.5638 TIMING: 7151000 CPU: 18860.5, 0.00265587/step Wall: 18860.5, 0.00265587/step, 2.10183 hours remaining, 210.484375 MB of memory in use. ENERGY: 7151000 646.4931 1898.1347 1833.6465 111.0966 -212600.1853 18427.8520 0.0000 0.0000 34591.9889 -155090.9735 299.4655 -189682.9624 -154992.6447 300.9694 218.9285 248.5429 562110.0124 6.7470 6.7494 PRESSURE: 7152000 -47.9516 -42.89 -111.043 -42.8901 -21.1028 1.36418 -111.042 1.36484 -53.5769 GPRESSURE: 7152000 -14.8575 12.9543 -76.2831 -4.5233 18.1141 8.56485 -121.316 -0.374336 -30.9974 PRESSAVG: 7152000 -4.43001 -1.50278 -0.0592557 -1.5028 10.172 16.2327 -0.0592768 16.2327 -1.4264 GPRESSAVG: 7152000 -4.62099 -2.02528 -0.264447 -1.98918 10.3707 16.4838 -0.175415 16.216 -1.30807 TIMING: 7152000 CPU: 18863, 0.00256179/step Wall: 18863, 0.00256179/step, 2.02666 hours remaining, 210.484375 MB of memory in use. ENERGY: 7152000 637.6325 1867.0907 1828.1093 100.4633 -212416.3740 18105.5603 0.0000 0.0000 34729.9409 -155147.5769 300.6598 -189877.5178 -155048.8876 300.3486 -40.8771 -9.2469 564385.1948 1.4385 1.4806 LDB: ============= START OF LOAD BALANCING ============== 18867.1 LDB: ============== END OF LOAD BALANCING =============== 18867.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18867.1 LDB: ============= START OF LOAD BALANCING ============== 18867.3 LDB: Largest compute 5786 load 0.022338 is 18.6% of average load 0.120358 LDB: Average compute 0.001358 is 1.1% of average load 0.120358 LDB: TIME 18867.3 LOAD: AVG 0.120358 MAX 0.168341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.867 MB LDB: TIME 18867.3 LOAD: AVG 0.120358 MAX 0.168341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 18867.3 LOAD: AVG 0.120358 MAX 0.168341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: ============== END OF LOAD BALANCING =============== 18867.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18867.3 PRESSURE: 7153000 -71.6971 -196.501 -121.609 -196.5 -122.357 196.675 -121.61 196.675 -58.0996 GPRESSURE: 7153000 -70.2526 -235.381 -192.21 -117.496 -50.9665 253.28 -114.486 211.212 -36.2676 PRESSAVG: 7153000 -2.22281 0.438232 -1.30367 0.438228 4.38461 -12.0062 -1.30366 -12.0062 1.10214 GPRESSAVG: 7153000 -2.0564 0.960846 -0.962737 0.279222 4.58208 -12.4522 -1.14358 -11.8452 0.855097 TIMING: 7153000 CPU: 18865.6, 0.00257431/step Wall: 18865.6, 0.00257431/step, 2.03585 hours remaining, 211.203125 MB of memory in use. ENERGY: 7153000 640.4801 1846.9291 1846.6620 97.1749 -212751.1123 18192.1756 0.0000 0.0000 34534.1847 -155593.5058 298.9651 -190127.6905 -155492.9732 299.3426 -84.0513 -52.4956 562900.2077 1.0880 1.1269 PRESSURE: 7154000 14.0922 -5.94836 -86.5 -5.94758 129.132 11.3957 -86.4993 11.3951 104.348 GPRESSURE: 7154000 73.2858 -13.2641 -99.7557 -124.485 145.057 67.3377 -125.215 17.2262 139.621 PRESSAVG: 7154000 -0.0677331 -21.4508 32.5451 -21.4508 -42.3165 0.461134 32.5451 0.461083 27.7574 GPRESSAVG: 7154000 0.06849 -21.5203 32.6054 -21.311 -42.5824 0.431538 32.2105 0.670118 27.8921 TIMING: 7154000 CPU: 18868.2, 0.00256275/step Wall: 18868.2, 0.00256275/step, 2.026 hours remaining, 211.203125 MB of memory in use. ENERGY: 7154000 624.2288 1893.0005 1841.4753 110.5313 -212594.6204 18199.3847 0.0000 0.0000 34512.0907 -155413.9090 298.7738 -189925.9997 -155318.4795 299.8021 82.5240 119.3212 561564.2498 -4.8756 -4.8739 PRESSURE: 7155000 -291.156 31.6318 -74.9569 31.6316 -91.1769 115.187 -74.9564 115.188 -324.827 GPRESSURE: 7155000 -236.915 25.38 -87.2108 17.0067 -69.5487 96.0068 -123.03 144.502 -299.226 PRESSAVG: 7155000 -17.2589 5.04377 -7.02527 5.04375 2.75606 2.01516 -7.02531 2.01518 5.85274 GPRESSAVG: 7155000 -17.4766 4.78989 -6.69903 4.70957 2.6152 2.21582 -6.91668 2.01707 6.06705 TIMING: 7155000 CPU: 18870.7, 0.00255824/step Wall: 18870.7, 0.00255824/step, 2.02172 hours remaining, 211.203125 MB of memory in use. ENERGY: 7155000 685.1137 1852.4318 1852.9367 121.8812 -212683.2997 17878.0145 0.0000 0.0000 34715.3038 -155577.6180 300.5331 -190292.9218 -155483.1253 299.9537 -235.7197 -201.8966 562068.0845 -2.8834 -2.9314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7155000 WRITING COORDINATES TO RESTART FILE AT STEP 7155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7156000 233.097 76.0321 -20.3693 76.0337 191.603 -130.152 -20.3702 -130.152 40.5298 GPRESSURE: 7156000 301.791 96.1634 30.1271 18.7247 188.177 -88.9955 -59.5831 -147.857 80.6209 PRESSAVG: 7156000 40.1836 -27.3066 9.22836 -27.3065 36.7479 17.0695 9.22835 17.0695 -45.1889 GPRESSAVG: 7156000 40.0513 -27.2031 8.77476 -26.843 36.8114 16.8619 9.43011 17.4851 -45.2129 TIMING: 7156000 CPU: 18873.3, 0.00258078/step Wall: 18873.3, 0.00258078/step, 2.03881 hours remaining, 211.203125 MB of memory in use. ENERGY: 7156000 636.3350 1874.8863 1810.8168 104.8009 -213631.0478 18553.1552 0.0000 0.0000 34696.8861 -155954.1674 300.3736 -190651.0535 -155863.4608 298.9522 155.0766 190.1963 561356.7206 10.5808 10.5500 LDB: ============= START OF LOAD BALANCING ============== 18877.3 LDB: ============== END OF LOAD BALANCING =============== 18877.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18877.3 LDB: ============= START OF LOAD BALANCING ============== 18877.6 LDB: Largest compute 5786 load 0.022661 is 18.8% of average load 0.120370 LDB: Average compute 0.001357 is 1.1% of average load 0.120370 LDB: TIME 18877.6 LOAD: AVG 0.12037 MAX 0.171542 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.664 MB LDB: TIME 18877.6 LOAD: AVG 0.12037 MAX 0.171542 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: TIME 18877.6 LOAD: AVG 0.12037 MAX 0.171542 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: ============== END OF LOAD BALANCING =============== 18877.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18877.6 PRESSURE: 7157000 -62.5944 70.203 45.4114 70.2039 -91.2601 68.4242 45.4116 68.425 -50.2635 GPRESSURE: 7157000 -39.5148 211.357 11.8433 43.6322 25.0068 115.482 18.8888 16.1657 -77.4795 PRESSAVG: 7157000 0.321216 13.6446 8.0851 13.6445 -45.6296 -8.01291 8.0851 -8.01295 31.7417 GPRESSAVG: 7157000 0.308664 13.3529 8.38081 13.3107 -45.4622 -7.73714 8.08435 -8.76948 31.6836 TIMING: 7157000 CPU: 18875.9, 0.00258196/step Wall: 18875.9, 0.00258196/step, 2.03903 hours remaining, 210.949219 MB of memory in use. ENERGY: 7157000 630.3863 1824.9846 1838.8193 105.6241 -213269.4019 18167.2435 0.0000 0.0000 34594.5166 -156107.8275 299.4874 -190702.3440 -156007.6241 298.4844 -68.0393 -30.6625 562471.7530 -4.5222 -4.4900 PRESSURE: 7158000 -158.666 -134.692 -129.843 -134.692 -80.8068 -51.952 -129.843 -51.9507 -42.8809 GPRESSURE: 7158000 -129.738 -158.059 -48.7582 -78.108 -51.9971 -142.602 -200.421 -26.7102 -3.10643 PRESSAVG: 7158000 0.470968 21.5684 14.0738 21.5684 -7.13331 -32.3792 14.0738 -32.3792 2.66945 GPRESSAVG: 7158000 0.590214 21.9803 14.3217 21.8563 -7.15469 -32.3842 13.6034 -32.0205 2.47819 TIMING: 7158000 CPU: 18878.5, 0.0025669/step Wall: 18878.5, 0.0025669/step, 2.02642 hours remaining, 211.152344 MB of memory in use. ENERGY: 7158000 642.8555 1844.5966 1819.6935 113.0448 -213125.8806 18204.8407 0.0000 0.0000 34335.5769 -156165.2725 297.2457 -190500.8494 -156077.9042 297.8956 -94.1177 -61.6139 561524.5684 -1.3310 -1.3621 PRESSURE: 7159000 255.592 19.7277 -62.2931 19.7278 -91.5241 -119.366 -62.2935 -119.366 132.316 GPRESSURE: 7159000 280.341 25.9945 -75.8719 -10.051 -29.4288 -163.648 13.9422 -80.2674 133.243 PRESSAVG: 7159000 30.9981 15.622 6.03286 15.622 -1.99424 -16.1847 6.03288 -16.1847 -32.144 GPRESSAVG: 7159000 31.0756 16.0468 5.74778 15.4499 -2.12535 -16.304 6.12251 -15.8152 -32.0633 TIMING: 7159000 CPU: 18881, 0.00256417/step Wall: 18881, 0.00256417/step, 2.02356 hours remaining, 211.152344 MB of memory in use. ENERGY: 7159000 653.4781 1911.4479 1828.7048 100.0010 -213401.0086 18618.5155 0.0000 0.0000 34685.6315 -155603.2298 300.2762 -190288.8613 -155514.9523 298.3793 98.7948 128.0518 562417.3224 -1.0467 -1.0377 PRESSURE: 7160000 211.909 67.4944 -190.114 67.4945 85.7979 84.6916 -190.114 84.6909 139.48 GPRESSURE: 7160000 268.52 9.3509 -105.503 96.9708 82.454 50.2693 -326.486 100.287 187.375 PRESSAVG: 7160000 13.6191 -8.68262 -4.13904 -8.68264 -6.30566 25.4579 -4.13903 25.4578 -12.0341 GPRESSAVG: 7160000 13.4633 -9.40536 -3.7448 -7.9689 -6.15489 25.3345 -4.17247 25.4411 -12.0223 TIMING: 7160000 CPU: 18883.6, 0.00256651/step Wall: 18883.6, 0.00256651/step, 2.02469 hours remaining, 211.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7160000 681.6040 1891.9827 1845.9369 118.9468 -213296.0626 18615.5877 0.0000 0.0000 34567.5831 -155574.4215 299.2542 -190142.0046 -155480.0740 299.5572 145.7291 179.4498 563244.5361 -1.5735 -1.5713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7160000 WRITING COORDINATES TO RESTART FILE AT STEP 7160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18887.6 LDB: ============== END OF LOAD BALANCING =============== 18887.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18887.6 LDB: ============= START OF LOAD BALANCING ============== 18887.9 LDB: Largest compute 5786 load 0.022935 is 19.2% of average load 0.119606 LDB: Average compute 0.001359 is 1.1% of average load 0.119606 LDB: TIME 18887.9 LOAD: AVG 0.119606 MAX 0.170357 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 18887.9 LOAD: AVG 0.119606 MAX 0.170357 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: TIME 18887.9 LOAD: AVG 0.119606 MAX 0.170357 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18887.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18887.9 PRESSURE: 7161000 21.1238 -93.7416 23.9008 -93.7412 206.798 50.355 23.9012 50.3548 87.367 GPRESSURE: 7161000 77.407 -64.8119 74.5319 -31.5086 218.683 3.67647 102.618 57.3651 132.278 PRESSAVG: 7161000 -32.4166 5.84474 10.7986 5.84475 4.2999 -7.52175 10.7986 -7.52179 48.2494 GPRESSAVG: 7161000 -32.2771 6.16197 10.3341 5.07876 4.28822 -7.23056 10.7993 -7.98725 48.1348 TIMING: 7161000 CPU: 18886.2, 0.00259124/step Wall: 18886.2, 0.00259124/step, 2.04348 hours remaining, 211.074219 MB of memory in use. ENERGY: 7161000 647.9270 1922.3777 1836.7284 111.9801 -212781.6701 18321.9839 0.0000 0.0000 34702.1466 -155238.5263 300.4192 -189940.6729 -155146.2776 299.9734 105.0964 142.7893 561659.4893 6.7109 6.7153 PRESSURE: 7162000 -33.1341 14.4305 95.1769 14.4301 -125.324 -59.0658 95.1759 -59.0662 83.6418 GPRESSURE: 7162000 -7.25615 -5.15164 90.2518 -12.4564 -109.063 -149.838 82.2191 78.1112 133.453 PRESSAVG: 7162000 25.8188 37.6797 14.0029 37.6797 -1.9294 7.07518 14.0029 7.07519 -15.6723 GPRESSAVG: 7162000 26.0033 37.6876 14.4395 38.2279 -1.90125 6.72642 13.716 7.85316 -15.8359 TIMING: 7162000 CPU: 18888.8, 0.00256621/step Wall: 18888.8, 0.00256621/step, 2.02303 hours remaining, 211.074219 MB of memory in use. ENERGY: 7162000 644.1186 1926.1226 1834.0554 99.0277 -212518.7338 18068.0848 0.0000 0.0000 34765.3899 -155181.9348 300.9667 -189947.3247 -155086.2099 300.7584 -24.9388 5.7111 562657.6920 2.7390 2.7554 PRESSURE: 7163000 -109.319 50.4859 -12.4216 50.4855 42.7329 -9.65658 -12.4222 -9.65759 -114.977 GPRESSURE: 7163000 -27.3429 -6.53003 -9.18101 131.457 73.201 0.804129 18.3292 -1.11271 -116.597 PRESSAVG: 7163000 10.6352 2.65846 18.2321 2.65841 -33.0741 -41.2769 18.2321 -41.2769 26.7233 GPRESSAVG: 7163000 10.9241 2.73776 17.855 2.5527 -33.0798 -41.1381 18.8806 -41.4768 26.6005 TIMING: 7163000 CPU: 18891.3, 0.00256185/step Wall: 18891.3, 0.00256185/step, 2.01888 hours remaining, 211.074219 MB of memory in use. ENERGY: 7163000 667.6877 1877.9637 1812.9086 97.0403 -212896.3317 18183.6130 0.0000 0.0000 34362.7889 -155894.3296 297.4813 -190257.1186 -155803.5036 299.5442 -60.5209 -23.5796 562858.5272 1.4281 1.4816 PRESSURE: 7164000 119.363 -43.9793 103.053 -43.9797 24.076 -81.2196 103.053 -81.22 18.3917 GPRESSURE: 7164000 122.504 -37.2926 118.941 -4.61111 35.2894 -174.133 36.9428 -38.7531 111.305 PRESSAVG: 7164000 -8.6162 10.1391 10.74 10.1391 20.7424 5.38304 10.7399 5.383 -16.3775 GPRESSAVG: 7164000 -8.4261 10.308 11.1804 10.181 20.5671 5.58026 10.8486 5.35253 -16.3095 TIMING: 7164000 CPU: 18893.9, 0.00255879/step Wall: 18893.9, 0.00255879/step, 2.01576 hours remaining, 211.074219 MB of memory in use. ENERGY: 7164000 651.5493 1911.9044 1835.2978 103.3932 -213019.0720 18380.7591 0.0000 0.0000 34536.1812 -155599.9870 298.9824 -190136.1682 -155504.4884 299.0394 53.9437 89.6992 563172.3819 -1.4171 -1.3895 LDB: ============= START OF LOAD BALANCING ============== 18897.9 LDB: ============== END OF LOAD BALANCING =============== 18897.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18897.9 LDB: ============= START OF LOAD BALANCING ============== 18898.2 LDB: Largest compute 5786 load 0.022042 is 18.4% of average load 0.119663 LDB: Average compute 0.001357 is 1.1% of average load 0.119663 LDB: TIME 18898.2 LOAD: AVG 0.119663 MAX 0.172042 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.59 MB LDB: TIME 18898.2 LOAD: AVG 0.119663 MAX 0.172042 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: TIME 18898.2 LOAD: AVG 0.119663 MAX 0.172042 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: ============== END OF LOAD BALANCING =============== 18898.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18898.2 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7165000 WRITING COORDINATES TO RESTART FILE AT STEP 7165000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7165000 -179.705 56.204 -0.226237 56.2035 -173.408 119.445 -0.226035 119.447 -101.196 GPRESSURE: 7165000 -116.984 15.6541 -48.2806 177.185 -128.361 109.444 79.1373 171.522 -120.125 PRESSAVG: 7165000 -47.5715 7.40447 8.49966 7.4045 38.2513 0.169749 8.49967 0.169751 29.0229 GPRESSAVG: 7165000 -47.5106 7.16465 8.07788 7.38492 38.2679 0.340789 8.42362 -0.1787 28.7468 TIMING: 7165000 CPU: 18896.6, 0.00270323/step Wall: 18896.6, 0.00270323/step, 2.1288 hours remaining, 212.867188 MB of memory in use. ENERGY: 7165000 634.8632 1914.9706 1852.3076 117.0308 -212574.4945 17990.3145 0.0000 0.0000 34407.0798 -155657.9281 297.8647 -190065.0078 -155569.3272 299.2809 -151.4362 -121.8233 563118.5476 6.5676 6.5013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7165000 WRITING VELOCITIES TO RESTART FILE AT STEP 7165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7166000 -109.851 110.933 78.5208 110.933 -8.43987 -74.9652 78.5206 -74.9652 -57.2699 GPRESSURE: 7166000 -139.065 79.8335 75.4287 145.923 46.3256 -47.5783 89.5336 -86.9239 13.1177 PRESSAVG: 7166000 7.3309 16.7225 -24.9548 16.7225 -28.6955 1.91469 -24.9549 1.91475 24.8409 GPRESSAVG: 7166000 7.00584 16.6183 -25.1211 16.6037 -28.8713 1.9876 -24.5587 1.5686 25.1377 TIMING: 7166000 CPU: 18899.2, 0.00257111/step Wall: 18899.2, 0.00257111/step, 2.02404 hours remaining, 213.007812 MB of memory in use. ENERGY: 7166000 637.1070 1897.5897 1837.5325 99.9504 -212621.6181 18145.8743 0.0000 0.0000 34326.5757 -155676.9885 297.1678 -190003.5642 -155581.3911 299.3470 -58.5204 -26.5404 562895.2680 1.1588 1.0907 PRESSURE: 7167000 -226.395 -48.253 8.68752 -48.2511 -256.88 20.3907 8.68794 20.3915 129.61 GPRESSURE: 7167000 -197.357 -47.7295 -40.4194 -61.2168 -208.103 -52.9738 -22.0781 14.4911 161.158 PRESSAVG: 7167000 -9.93789 12.5128 14.6925 12.5128 -10.7296 -17.5012 14.6925 -17.5012 19.5742 GPRESSAVG: 7167000 -9.91849 12.7468 14.9029 12.6021 -10.5332 -17.7115 14.1998 -17.0826 19.7108 TIMING: 7167000 CPU: 18901.7, 0.00256846/step Wall: 18901.7, 0.00256846/step, 2.02124 hours remaining, 213.007812 MB of memory in use. ENERGY: 7167000 623.8525 1931.3293 1800.9499 98.1682 -212870.0524 18042.8106 0.0000 0.0000 34361.8728 -156011.0691 297.4734 -190372.9419 -155917.5714 298.7929 -117.8887 -81.4338 561661.7990 -0.3644 -0.2470 PRESSURE: 7168000 -87.168 -34.5319 136.841 -34.5308 9.72005 113.202 136.841 113.199 -172.609 GPRESSURE: 7168000 12.4925 -130.878 137.069 -22.27 -2.93986 123.843 98.5354 47.3186 -151.797 PRESSAVG: 7168000 2.2866 -0.0695742 0.77431 -0.0695054 19.5545 6.37754 0.774268 6.37761 -31.0992 GPRESSAVG: 7168000 2.39029 0.0706914 0.995849 -0.11015 19.6227 6.26193 0.988239 6.1121 -31.3455 TIMING: 7168000 CPU: 18904.3, 0.00256224/step Wall: 18904.3, 0.00256224/step, 2.01563 hours remaining, 213.007812 MB of memory in use. ENERGY: 7168000 621.4999 1889.4365 1845.7536 107.6280 -212847.8914 18158.5748 0.0000 0.0000 34325.0130 -155899.9856 297.1543 -190224.9986 -155809.3483 298.4916 -83.3525 -47.4146 562653.6639 -3.0860 -3.1108 LDB: ============= START OF LOAD BALANCING ============== 18908.3 LDB: ============== END OF LOAD BALANCING =============== 18908.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18908.3 LDB: ============= START OF LOAD BALANCING ============== 18908.6 LDB: Largest compute 5786 load 0.022378 is 18.7% of average load 0.119660 LDB: Average compute 0.001359 is 1.1% of average load 0.119660 LDB: TIME 18908.6 LOAD: AVG 0.11966 MAX 0.175321 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 18908.6 LOAD: AVG 0.11966 MAX 0.175321 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 18908.6 LOAD: AVG 0.11966 MAX 0.175321 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18908.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18908.6 PRESSURE: 7169000 -18.4191 -54.6481 37.1977 -54.6473 -278.777 -83.44 37.1977 -83.4404 -290.721 GPRESSURE: 7169000 -5.60791 0.225319 122.398 -87.1518 -187.401 -84.1364 66.2807 -105.529 -294.035 PRESSAVG: 7169000 -16.5571 -24.744 15.5289 -24.744 -1.54087 1.66149 15.5289 1.66147 16.8987 GPRESSAVG: 7169000 -16.4299 -24.8365 15.1099 -25.0148 -1.84916 1.18956 16.2083 1.76242 17.1087 TIMING: 7169000 CPU: 18906.9, 0.00258098/step Wall: 18906.9, 0.00258098/step, 2.02965 hours remaining, 211.089844 MB of memory in use. ENERGY: 7169000 629.9913 1860.4266 1858.6466 110.6520 -213417.3760 18174.8888 0.0000 0.0000 34569.7818 -156212.9888 299.2733 -190782.7706 -156130.0980 297.9235 -195.9725 -162.3481 562948.4241 -0.3997 -0.3901 PRESSURE: 7170000 -7.511 -104.523 55.7023 -104.523 95.6026 111.987 55.7031 111.987 51.8395 GPRESSURE: 7170000 69.7759 -48.7156 97.4633 -159.979 178.1 125.389 94.5409 87.0097 1.89546 PRESSAVG: 7170000 7.31127 -5.59285 -2.57857 -5.59287 12.9815 -5.36326 -2.57857 -5.3632 -27.3375 GPRESSAVG: 7170000 7.22836 -5.32116 -2.41127 -5.77543 13.3751 -4.63642 -3.07102 -5.38883 -27.3957 TIMING: 7170000 CPU: 18909.4, 0.00255941/step Wall: 18909.4, 0.00255941/step, 2.01198 hours remaining, 211.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7170000 648.6036 1833.0486 1844.6607 94.0600 -213061.3622 18224.2344 0.0000 0.0000 34613.5907 -155803.1642 299.6525 -190416.7549 -155701.6017 298.2070 46.6437 83.2572 561651.3981 -2.3482 -2.2641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7170000 WRITING VELOCITIES TO RESTART FILE AT STEP 7170000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7170000 WRITING COORDINATES TO RESTART FILE AT STEP 7170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7171000 58.5018 41.4388 -91.9434 41.438 83.6688 -77.5951 -91.9429 -77.5957 -246.721 GPRESSURE: 7171000 124.34 80.4407 -57.3502 17.9063 90.4201 -28.1045 -112.117 -67.4134 -205.064 PRESSAVG: 7171000 -26.6731 2.90458 -23.6029 2.90456 29.219 1.36246 -23.6029 1.36252 -5.21165 GPRESSAVG: 7171000 -26.9093 2.74327 -23.4 2.73825 29.458 0.735426 -23.255 2.01196 -5.18551 TIMING: 7171000 CPU: 18912, 0.00258531/step Wall: 18912, 0.00258531/step, 2.03162 hours remaining, 211.292969 MB of memory in use. ENERGY: 7171000 657.5699 1875.8257 1809.3710 105.2929 -212577.7212 18170.5565 0.0000 0.0000 34567.1554 -155391.9499 299.2505 -189959.1053 -155305.0259 300.2406 -34.8502 3.2318 563784.0908 -0.8886 -0.8789 PRESSURE: 7172000 -32.1484 -92.1496 32.888 -92.1504 -95.1336 103.424 32.8875 103.425 -21.3175 GPRESSURE: 7172000 -8.2188 -125.471 -72.1728 -12.8941 -36.2326 130.101 19.8488 141.186 0.352566 PRESSAVG: 7172000 -3.19463 9.77699 10.3305 9.77699 5.93388 -2.91193 10.3305 -2.91197 13.6883 GPRESSAVG: 7172000 -3.16413 9.72732 9.98788 10.2109 5.45842 -2.87927 9.90408 -3.00251 13.8759 TIMING: 7172000 CPU: 18914.6, 0.00256434/step Wall: 18914.6, 0.00256434/step, 2.01443 hours remaining, 211.292969 MB of memory in use. ENERGY: 7172000 659.3667 1939.2079 1840.6851 118.2777 -212586.6884 17956.5642 0.0000 0.0000 34549.4847 -155523.1022 299.0975 -190072.5869 -155424.8574 300.5203 -49.5332 -14.6996 559936.5996 5.4758 5.3901 LDB: ============= START OF LOAD BALANCING ============== 18918.6 LDB: ============== END OF LOAD BALANCING =============== 18918.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18918.6 LDB: ============= START OF LOAD BALANCING ============== 18918.9 LDB: Largest compute 5786 load 0.021561 is 18.1% of average load 0.119138 LDB: Average compute 0.001354 is 1.1% of average load 0.119138 LDB: TIME 18918.9 LOAD: AVG 0.119138 MAX 0.17357 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 18918.9 LOAD: AVG 0.119138 MAX 0.17357 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 18918.9 LOAD: AVG 0.119138 MAX 0.17357 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18918.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18918.9 PRESSURE: 7173000 -140.756 64.1701 -181.471 64.171 4.40301 -22.8229 -181.472 -22.8223 -81.7776 GPRESSURE: 7173000 -112.663 -56.3215 -124.38 90.978 45.8417 17.4677 -260.453 -92.4115 -47.3032 PRESSAVG: 7173000 15.236 8.20709 -36.1583 8.20705 -32.3364 29.6986 -36.1583 29.6986 23.3486 GPRESSAVG: 7173000 15.0454 7.92248 -36.2926 8.35924 -32.2584 29.3942 -35.7858 29.8665 23.5266 TIMING: 7173000 CPU: 18917.2, 0.00257929/step Wall: 18917.2, 0.00257929/step, 2.02546 hours remaining, 211.605469 MB of memory in use. ENERGY: 7173000 597.7607 1899.6589 1837.7162 106.0741 -212773.1241 18078.8706 0.0000 0.0000 34663.6442 -155589.3995 300.0858 -190253.0437 -155490.8426 299.6855 -72.7103 -38.0414 562864.1185 2.0827 2.1045 PRESSURE: 7174000 -33.5788 -32.8271 -84.5622 -32.8274 -92.1114 53.9774 -84.563 53.9778 -86.0653 GPRESSURE: 7174000 -60.6248 27.2078 -98.928 -32.782 -8.64471 31.7593 -91.3734 94.1317 -40.7075 PRESSAVG: 7174000 23.144 -12.9403 -7.70004 -12.9403 0.433744 -4.81297 -7.7 -4.81295 -23.0792 GPRESSAVG: 7174000 23.3607 -12.692 -7.78484 -13.2338 0.536505 -4.5265 -7.89453 -4.75211 -23.1605 TIMING: 7174000 CPU: 18919.7, 0.00256482/step Wall: 18919.7, 0.00256482/step, 2.01338 hours remaining, 211.605469 MB of memory in use. ENERGY: 7174000 623.9405 1934.9540 1827.0344 106.3466 -213094.0674 18144.1613 0.0000 0.0000 34688.6446 -155768.9859 300.3023 -190457.6305 -155673.5583 299.3809 -70.5852 -36.6590 562156.5008 0.1662 0.2455 PRESSURE: 7175000 322.474 133.062 24.0612 133.062 255.554 -42.1983 24.0617 -42.1977 152.313 GPRESSURE: 7175000 357.742 7.67238 55.2137 214.75 263.115 -114.4 12.586 -3.15129 216.459 PRESSAVG: 7175000 46.5258 -24.6156 -4.79478 -24.6156 -21.2532 -3.74598 -4.79479 -3.74599 -1.31635 GPRESSAVG: 7175000 46.6254 -24.6025 -4.60587 -24.0878 -21.4845 -3.95144 -4.67053 -3.28118 -1.40356 TIMING: 7175000 CPU: 18922.3, 0.00256212/step Wall: 18922.3, 0.00256212/step, 2.01055 hours remaining, 211.605469 MB of memory in use. ENERGY: 7175000 645.3590 1895.1394 1835.4100 107.7800 -213340.4044 18459.5327 0.0000 0.0000 34404.1633 -155993.0200 297.8395 -190397.1832 -155900.3715 299.3186 243.4468 279.1053 559719.2430 7.9854 7.9124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7175000 WRITING COORDINATES TO RESTART FILE AT STEP 7175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7176000 14.8493 114.414 -112.204 114.415 -104.989 76.6238 -112.205 76.6245 -246.368 GPRESSURE: 7176000 32.3879 136.268 -35.7173 150.709 -65.3965 81.6501 -116.317 89.4524 -202.246 PRESSAVG: 7176000 -2.40309 12.6829 3.20556 12.6829 -5.45699 9.25185 3.20556 9.25186 0.16016 GPRESSAVG: 7176000 -2.89856 12.6191 3.10179 12.0087 -5.25408 9.88209 3.04171 8.51323 0.403092 TIMING: 7176000 CPU: 18924.9, 0.00258213/step Wall: 18924.9, 0.00258213/step, 2.02554 hours remaining, 211.605469 MB of memory in use. ENERGY: 7176000 650.8895 1889.8256 1832.8994 113.4711 -212853.8543 18008.8073 0.0000 0.0000 34429.1102 -155928.8511 298.0555 -190357.9613 -155827.2516 298.7824 -112.1692 -78.4180 563410.5917 -2.5666 -2.5832 LDB: ============= START OF LOAD BALANCING ============== 18928.9 LDB: ============== END OF LOAD BALANCING =============== 18928.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18928.9 LDB: ============= START OF LOAD BALANCING ============== 18929.1 LDB: Largest compute 5786 load 0.023137 is 19.4% of average load 0.119117 LDB: Average compute 0.001352 is 1.1% of average load 0.119117 LDB: TIME 18929.1 LOAD: AVG 0.119117 MAX 0.171999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 18929.1 LOAD: AVG 0.119117 MAX 0.171999 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 18929.1 LOAD: AVG 0.119117 MAX 0.171999 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18929.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18929.1 PRESSURE: 7177000 -94.5183 58.0115 -22.912 58.0114 -103.332 -48.3305 -22.9112 -48.3318 -78.5156 GPRESSURE: 7177000 -92.1201 57.8338 -70.1911 139.421 -69.9173 -140.142 71.1889 -65.0624 -18.0804 PRESSAVG: 7177000 39.3824 -21.9523 1.35286 -21.9523 -19.3635 -14.7538 1.35287 -14.7538 -4.33662 GPRESSAVG: 7177000 39.5865 -22.0191 0.876393 -21.6096 -19.4479 -15.1336 1.51479 -14.6685 -4.42813 TIMING: 7177000 CPU: 18927.4, 0.00256914/step Wall: 18927.4, 0.00256914/step, 2.01463 hours remaining, 212.429688 MB of memory in use. ENERGY: 7177000 613.8001 1912.8762 1809.2208 112.8517 -212892.9853 18071.8743 0.0000 0.0000 34333.8993 -156038.4630 297.2312 -190372.3623 -155946.0450 298.8144 -92.1221 -60.0393 563573.1239 5.2275 5.2368 PRESSURE: 7178000 150.107 0.500086 -11.3649 0.498567 -147.711 -199.384 -11.3656 -199.383 202.339 GPRESSURE: 7178000 215.406 -8.09435 15.9767 -49.2963 -94.5905 -158.78 49.0664 -156.667 176.38 PRESSAVG: 7178000 -47.1667 -5.80389 -19.137 -5.80387 13.4451 9.5266 -19.137 9.5266 24.3472 GPRESSAVG: 7178000 -47.3425 -5.7834 -18.9432 -5.91154 13.408 10.1409 -19.57 9.41001 24.378 TIMING: 7178000 CPU: 18930, 0.00256689/step Wall: 18930, 0.00256689/step, 2.01216 hours remaining, 212.632812 MB of memory in use. ENERGY: 7178000 639.4012 1875.3880 1840.9542 111.9756 -213048.2651 18229.6254 0.0000 0.0000 34310.6753 -156040.2454 297.0302 -190350.9207 -155944.1856 297.8142 68.2452 99.0652 562521.1360 -3.1248 -3.1855 PRESSURE: 7179000 -22.5587 84.5119 -118.385 84.5113 56.5427 -101.913 -118.384 -101.914 -18.7556 GPRESSURE: 7179000 6.62261 23.0709 -112.944 151.65 132.227 -141.277 -183.079 -127.041 -5.45074 PRESSAVG: 7179000 12.194 20.7934 6.33663 20.7934 -7.77362 -4.67484 6.33664 -4.67486 -6.45407 GPRESSAVG: 7179000 12.5549 21.0697 6.23599 21.1228 -7.83474 -5.00135 6.77493 -4.6206 -6.96821 TIMING: 7179000 CPU: 18932.6, 0.00256753/step Wall: 18932.6, 0.00256753/step, 2.01195 hours remaining, 212.632812 MB of memory in use. ENERGY: 7179000 650.8537 1890.5482 1871.4786 107.8101 -212965.0217 18316.6897 0.0000 0.0000 34401.0071 -155726.6342 297.8122 -190127.6414 -155630.1624 299.2541 5.0762 44.4662 562583.0172 -0.6779 -0.7493 PRESSURE: 7180000 -39.3377 -58.6893 -181.932 -58.6894 -83.1559 4.30719 -181.931 4.30599 61.4014 GPRESSURE: 7180000 -35.6259 -63.2793 -164.408 -12.0052 -15.2563 -18.4006 -152.349 -20.716 79.8376 PRESSAVG: 7180000 14.2978 -16.3453 28.8124 -16.3453 -13.8261 7.4729 28.8125 7.47289 4.62131 GPRESSAVG: 7180000 14.1468 -16.4553 29.1074 -16.4162 -13.7584 7.20832 28.4916 8.04339 4.73802 TIMING: 7180000 CPU: 18935.1, 0.00256997/step Wall: 18935.1, 0.00256997/step, 2.01314 hours remaining, 212.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7180000 607.5072 1891.9441 1836.2994 111.5649 -212742.2598 18092.4791 0.0000 0.0000 34442.4475 -155760.0176 298.1709 -190202.4651 -155655.9146 299.5136 -20.3640 9.6518 562744.5877 1.6977 1.7088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7180000 WRITING COORDINATES TO RESTART FILE AT STEP 7180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18939.3 LDB: ============== END OF LOAD BALANCING =============== 18939.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18939.3 LDB: ============= START OF LOAD BALANCING ============== 18939.6 LDB: Largest compute 5784 load 0.021799 is 18.3% of average load 0.119156 LDB: Average compute 0.001346 is 1.1% of average load 0.119156 LDB: TIME 18939.6 LOAD: AVG 0.119156 MAX 0.171557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.793 MB LDB: TIME 18939.6 LOAD: AVG 0.119156 MAX 0.171557 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: TIME 18939.6 LOAD: AVG 0.119156 MAX 0.171557 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: ============== END OF LOAD BALANCING =============== 18939.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18939.6 PRESSURE: 7181000 -190.08 113.362 -43.9993 113.363 166.063 -43.8921 -43.9999 -43.8923 -131.993 GPRESSURE: 7181000 -160.88 10.2775 -73.8961 90.5292 217.878 46.102 15.0855 -68.3136 -123.401 PRESSAVG: 7181000 -14.1687 -17.6803 -24.5012 -17.6802 1.62411 -37.0477 -24.5012 -37.0476 -3.76309 GPRESSAVG: 7181000 -14.3399 -18.0416 -24.4731 -18.0807 1.78825 -36.945 -24.7429 -37.0226 -4.10555 TIMING: 7181000 CPU: 18937.9, 0.00273617/step Wall: 18937.9, 0.00273617/step, 2.14258 hours remaining, 212.890625 MB of memory in use. ENERGY: 7181000 672.1611 1914.0051 1819.7584 110.3818 -212909.1422 18046.6619 0.0000 0.0000 34884.6059 -155461.5680 301.9987 -190346.1739 -155360.8727 299.3963 -52.0033 -22.1344 561872.7066 -5.4359 -5.5524 PRESSURE: 7182000 -189.718 96.8576 107.14 96.8568 -249.206 130.15 107.139 130.149 -62.0208 GPRESSURE: 7182000 -231.125 199.581 58.8967 82.3942 -205.535 163.656 164.696 134.65 31.9512 PRESSAVG: 7182000 0.219323 -16.6599 -7.81935 -16.66 -14.5769 1.70476 -7.81939 1.70474 28.9292 GPRESSAVG: 7182000 0.302572 -16.1117 -8.41984 -16.3244 -14.7463 1.82765 -7.25737 1.87262 29.0202 TIMING: 7182000 CPU: 18940.4, 0.00256364/step Wall: 18940.4, 0.00256364/step, 2.00676 hours remaining, 212.960938 MB of memory in use. ENERGY: 7182000 667.1469 1899.9054 1841.9462 96.9667 -212685.6519 18096.9201 0.0000 0.0000 34441.2980 -155641.4686 298.1610 -190082.7666 -155548.7441 299.6337 -166.9818 -134.9028 564597.7873 4.8572 4.8588 PRESSURE: 7183000 -119.005 -97.0218 -162.94 -97.0218 62.4556 71.5987 -162.94 71.5966 -50.3131 GPRESSURE: 7183000 -43.7276 -145.749 -198.834 -4.50733 64.5398 18.7275 -63.9891 102.312 -32.6231 PRESSAVG: 7183000 -17.4602 8.72846 -2.2543 8.72846 -3.143 -10.3435 -2.25429 -10.3435 11.323 GPRESSAVG: 7183000 -17.4847 8.05833 -2.25403 8.78648 -3.27003 -10.1674 -2.40907 -10.4726 11.4014 TIMING: 7183000 CPU: 18943, 0.00256335/step Wall: 18943, 0.00256335/step, 2.00582 hours remaining, 212.960938 MB of memory in use. ENERGY: 7183000 601.8071 1949.0440 1819.1372 101.3917 -212755.4597 18055.0855 0.0000 0.0000 34424.4845 -155804.5097 298.0154 -190228.9942 -155717.2547 298.8817 -35.6209 -3.9370 563363.0619 -3.0934 -3.1178 PRESSURE: 7184000 -80.7531 153.037 23.6246 153.039 176.254 20.783 23.6249 20.7833 -111.797 GPRESSURE: 7184000 -59.9974 151.962 -48.0673 117.651 153.063 -37.6054 103.456 9.31011 -1.48853 PRESSAVG: 7184000 -1.09992 19.7505 13.2494 19.7504 -1.29871 -25.6978 13.2493 -25.6978 9.87812 GPRESSAVG: 7184000 -0.99127 19.9783 13.3448 19.3944 -1.33752 -25.7985 12.9394 -25.6858 9.67017 TIMING: 7184000 CPU: 18945.6, 0.00256091/step Wall: 18945.6, 0.00256091/step, 2.0032 hours remaining, 212.960938 MB of memory in use. ENERGY: 7184000 649.2365 1890.3791 1818.3545 117.3279 -213134.1909 18287.7633 0.0000 0.0000 34645.5628 -155725.5669 299.9293 -190371.1296 -155632.8386 299.1727 -5.4318 30.5255 562488.1580 2.4932 2.4471 LDB: ============= START OF LOAD BALANCING ============== 18949.6 LDB: ============== END OF LOAD BALANCING =============== 18949.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18949.6 LDB: ============= START OF LOAD BALANCING ============== 18949.8 LDB: Largest compute 5784 load 0.023526 is 19.8% of average load 0.119111 LDB: Average compute 0.001346 is 1.1% of average load 0.119111 LDB: TIME 18949.8 LOAD: AVG 0.119111 MAX 0.169615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.488 MB LDB: TIME 18949.8 LOAD: AVG 0.119111 MAX 0.169615 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.492 MB LDB: TIME 18949.8 LOAD: AVG 0.119111 MAX 0.169615 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18949.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18949.8 PRESSURE: 7185000 2.05966 32.9194 -59.7388 32.9198 25.1221 -123.451 -59.7395 -123.452 15.0858 GPRESSURE: 7185000 21.8797 124.885 -84.1627 -28.3818 48.7929 -115.955 -10.7448 -97.2425 72.3047 PRESSAVG: 7185000 -33.234 -7.72465 12.4439 -7.72462 -2.42213 -4.35439 12.4439 -4.35437 23.8624 GPRESSAVG: 7185000 -33.3344 -7.76142 12.3911 -7.52749 -2.47952 -4.28096 12.316 -4.30725 23.9933 TIMING: 7185000 CPU: 18948.1, 0.00257483/step Wall: 18948.1, 0.00257483/step, 2.01338 hours remaining, 210.000000 MB of memory in use. ENERGY: 7185000 639.9593 1873.2992 1812.5792 97.4627 -212618.6507 18050.4729 0.0000 0.0000 34619.3953 -155525.4819 299.7028 -190144.8773 -155420.1115 299.1933 14.0892 47.6591 560948.9782 -3.9312 -3.9402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7185000 WRITING COORDINATES TO RESTART FILE AT STEP 7185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7186000 -17.7352 -162.013 76.6141 -162.013 -52.5306 -97.0944 76.6132 -97.094 122.542 GPRESSURE: 7186000 53.0646 -96.6307 -11.5088 -197.1 -3.82574 -12.9995 94.663 -200.761 108.502 PRESSAVG: 7186000 1.50781 11.3935 -3.87734 11.3935 -9.46718 -10.3847 -3.8774 -10.3847 36.9871 GPRESSAVG: 7186000 1.6326 11.9677 -3.41934 11.1066 -9.35585 -9.95025 -3.74469 -10.6863 36.9609 TIMING: 7186000 CPU: 18950.9, 0.00274414/step Wall: 18950.9, 0.00274414/step, 2.145 hours remaining, 210.125000 MB of memory in use. ENERGY: 7186000 642.2080 1928.5106 1814.5384 111.1229 -212837.6644 18332.4639 0.0000 0.0000 34327.0570 -155681.7637 297.1720 -190008.8206 -155590.8762 299.2321 17.4253 52.5801 562092.9019 9.6759 9.7459 PRESSURE: 7187000 71.936 186.825 203.752 186.825 -112.497 -6.51772 203.752 -6.51905 -183.637 GPRESSURE: 7187000 107.274 234.269 198.655 48.2089 -86.632 -47.4446 241.076 11.6998 -151.845 PRESSAVG: 7187000 42.4468 -16.0886 19.0557 -16.0886 -40.1894 -3.59435 19.0558 -3.59432 -11.8662 GPRESSAVG: 7187000 42.3896 -16.2409 18.9834 -15.6616 -40.2268 -3.95415 19.1673 -3.40224 -11.4695 TIMING: 7187000 CPU: 18953.4, 0.00256164/step Wall: 18953.4, 0.00256164/step, 2.00164 hours remaining, 210.125000 MB of memory in use. ENERGY: 7187000 646.8374 1873.8544 1849.8118 100.0396 -212608.4054 18055.8342 0.0000 0.0000 34537.5511 -155544.4768 298.9942 -190082.0279 -155445.7591 299.2032 -74.7329 -43.7344 563990.6567 -3.2029 -3.1022 PRESSURE: 7188000 -145.107 -130.429 -71.3326 -130.429 -193.338 -33.5532 -71.3319 -33.5526 -14.7795 GPRESSURE: 7188000 -160.927 -168.226 -113.635 -110.948 -217.958 47.8902 -44.1507 -29.6179 119.021 PRESSAVG: 7188000 -15.9295 0.456793 -10.7408 0.456795 -0.0743257 19.8897 -10.7408 19.8896 18.606 GPRESSAVG: 7188000 -15.8859 -0.260696 -11.0396 0.63568 -0.358829 19.9817 -10.9158 19.7464 18.4214 TIMING: 7188000 CPU: 18956, 0.00256376/step Wall: 18956, 0.00256376/step, 2.00258 hours remaining, 210.125000 MB of memory in use. ENERGY: 7188000 638.2386 1919.6831 1837.4143 103.3662 -212499.9614 17934.3272 0.0000 0.0000 34408.4784 -155658.4537 297.8768 -190066.9320 -155559.5463 299.3401 -117.7414 -86.6209 561513.3524 0.8674 0.7255 LDB: ============= START OF LOAD BALANCING ============== 18960 LDB: ============== END OF LOAD BALANCING =============== 18960 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18960 LDB: ============= START OF LOAD BALANCING ============== 18960.3 LDB: Largest compute 5784 load 0.021995 is 18.5% of average load 0.119170 LDB: Average compute 0.001345 is 1.1% of average load 0.119170 LDB: TIME 18960.3 LOAD: AVG 0.11917 MAX 0.172381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.77 MB LDB: TIME 18960.3 LOAD: AVG 0.11917 MAX 0.172381 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: TIME 18960.3 LOAD: AVG 0.11917 MAX 0.172381 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: ============== END OF LOAD BALANCING =============== 18960.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18960.3 PRESSURE: 7189000 46.3069 8.72491 -119.817 8.72396 -165.179 6.46873 -119.816 6.4695 -24.0672 GPRESSURE: 7189000 103.747 1.30833 -83.5744 68.3823 -101.764 57.3547 -14.9511 -26.6525 -39.1534 PRESSAVG: 7189000 30.2921 3.09122 -9.79877 3.09118 -33.2259 -6.59619 -9.79875 -6.59621 12.0256 GPRESSAVG: 7189000 30.0669 3.51115 -9.84152 2.72433 -32.8156 -6.53711 -9.35935 -6.45282 11.7592 TIMING: 7189000 CPU: 18958.6, 0.00257468/step Wall: 18958.6, 0.00257468/step, 2.0104 hours remaining, 209.964844 MB of memory in use. ENERGY: 7189000 655.8775 1967.3591 1812.8057 109.7739 -212855.1184 18238.4098 0.0000 0.0000 34673.7832 -155397.1092 300.1736 -190070.8924 -155311.9334 299.7949 -47.6464 -12.3903 562392.7301 3.0306 3.0035 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7190000 WRITING COORDINATES TO RESTART FILE AT STEP 7190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7190000 -232.196 54.78 -51.8418 54.7803 -162.7 34.9783 -51.8422 34.9786 -140.594 GPRESSURE: 7190000 -175.411 -15.7814 -142.374 102.86 -151.912 59.6024 19.5554 30.6475 -111.287 PRESSAVG: 7190000 12.5863 9.05312 -7.41581 9.05311 5.70649 -13.3354 -7.41583 -13.3353 -23.1114 GPRESSAVG: 7190000 12.8022 8.61907 -7.6519 8.92852 5.46466 -13.4831 -7.49395 -13.4971 -23.1358 TIMING: 7190000 CPU: 18961.2, 0.00258222/step Wall: 18961.2, 0.00258222/step, 2.01556 hours remaining, 210.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7190000 628.9149 1854.3545 1840.1390 104.3698 -211918.0323 17666.4405 0.0000 0.0000 34556.6445 -155267.1691 299.1595 -189823.8135 -155170.3799 299.6411 -178.4966 -146.2033 563235.8086 -1.6062 -1.6230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7190000 WRITING VELOCITIES TO RESTART FILE AT STEP 7190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7191000 -84.9061 69.9348 25.8985 69.9352 -96.0919 78.6272 25.8977 78.6276 20.4377 GPRESSURE: 7191000 -81.3683 219.424 98.3889 32.5736 -28.6546 74.449 -24.2072 89.972 53.6018 PRESSAVG: 7191000 8.82426 -27.7976 2.13739 -27.7976 -32.9648 -23.2341 2.13742 -23.2341 14.913 GPRESSAVG: 7191000 8.71135 -27.077 2.60875 -27.8221 -32.605 -23.3083 2.19762 -23.1343 14.5614 TIMING: 7191000 CPU: 18963.7, 0.00257396/step Wall: 18963.7, 0.00257396/step, 2.00841 hours remaining, 210.000000 MB of memory in use. ENERGY: 7191000 622.7859 1859.9994 1822.9044 110.6319 -212656.3042 18195.0132 0.0000 0.0000 34635.5127 -155409.4566 299.8423 -190044.9694 -155316.9881 299.9796 -53.5201 -18.8070 563789.5671 -3.0758 -3.1107 PRESSURE: 7192000 18.8263 9.12186 78.7501 9.12182 171.221 140.699 78.7488 140.698 285.491 GPRESSURE: 7192000 7.3782 151.047 56.5015 -83.5503 247.443 231.732 34.2922 100.439 311.334 PRESSAVG: 7192000 20.3853 0.165249 15.6506 0.165251 -19.7775 12.698 15.6506 12.698 7.63223 GPRESSAVG: 7192000 20.2576 0.0711083 15.7747 0.157165 -19.7373 12.9143 15.5091 12.4418 7.72048 TIMING: 7192000 CPU: 18966.3, 0.0025721/step Wall: 18966.3, 0.0025721/step, 2.00624 hours remaining, 210.000000 MB of memory in use. ENERGY: 7192000 597.6701 1921.9488 1808.9666 100.8839 -213022.8595 18459.9904 0.0000 0.0000 34492.8462 -155640.5536 298.6072 -190133.3998 -155550.0279 298.9546 158.5129 188.7184 562598.4068 2.7467 2.7469 LDB: ============= START OF LOAD BALANCING ============== 18970.3 LDB: ============== END OF LOAD BALANCING =============== 18970.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18970.3 LDB: ============= START OF LOAD BALANCING ============== 18970.6 LDB: Largest compute 5785 load 0.022178 is 18.6% of average load 0.119110 LDB: Average compute 0.001348 is 1.1% of average load 0.119110 LDB: TIME 18970.6 LOAD: AVG 0.11911 MAX 0.172846 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.965 MB LDB: TIME 18970.6 LOAD: AVG 0.11911 MAX 0.172846 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.168 MB LDB: TIME 18970.6 LOAD: AVG 0.11911 MAX 0.172846 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18970.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18970.6 PRESSURE: 7193000 71.8792 -63.0269 -29.7347 -63.0261 102.933 -17.0142 -29.7352 -17.015 356.067 GPRESSURE: 7193000 114.248 -54.7273 -19.3246 -105.683 171.479 77.4197 59.4398 -24.8149 350.389 PRESSAVG: 7193000 -15.9663 0.401789 10.4488 0.401802 6.70377 10.7288 10.4488 10.7288 25.1521 GPRESSAVG: 7193000 -15.8546 0.507137 10.2125 0.815003 6.75365 10.8856 10.3543 10.8502 25.0002 TIMING: 7193000 CPU: 18968.9, 0.00258278/step Wall: 18968.9, 0.00258278/step, 2.01385 hours remaining, 211.312500 MB of memory in use. ENERGY: 7193000 619.9514 1911.3144 1824.4425 110.3602 -213289.0319 18529.3773 0.0000 0.0000 34451.5603 -155842.0257 298.2498 -190293.5860 -155754.2746 299.2182 176.9597 212.0386 560829.6694 5.2965 5.2997 PRESSURE: 7194000 79.7112 53.2906 -162.269 53.2901 92.3383 -34.1852 -162.269 -34.1851 132.134 GPRESSURE: 7194000 126.355 56.5978 -203.732 45.3591 164.749 -42.3545 -118.068 -59.1995 95.6373 PRESSAVG: 7194000 -16.6159 5.20193 -0.72714 5.20196 23.7409 16.5548 -0.727186 16.5549 -1.24946 GPRESSAVG: 7194000 -16.7408 4.88881 -0.409995 4.9783 23.7037 15.87 -0.878649 16.5443 -1.06223 TIMING: 7194000 CPU: 18971.5, 0.00256572/step Wall: 18971.5, 0.00256572/step, 1.99984 hours remaining, 211.515625 MB of memory in use. ENERGY: 7194000 616.7736 1902.7326 1825.6220 96.8198 -212929.3700 18165.8518 0.0000 0.0000 34384.0734 -155937.4969 297.6656 -190321.5703 -155839.7865 298.9579 101.3946 128.9138 561477.8892 1.9585 1.9669 PRESSURE: 7195000 -56.269 -189.016 -129.891 -189.016 259.856 87.5827 -129.891 87.5829 -145.625 GPRESSURE: 7195000 -52.2098 -213.339 -175.262 -184.712 342.615 124.483 -162.53 130.088 -135.454 PRESSAVG: 7195000 -24.7489 3.89908 -15.7431 3.89904 36.5973 -1.37643 -15.7431 -1.37636 -25.8602 GPRESSAVG: 7195000 -24.6143 3.80488 -16.1463 3.92754 36.8447 -0.92915 -15.5272 -1.40213 -26.0483 TIMING: 7195000 CPU: 18974, 0.00257416/step Wall: 18974, 0.00257416/step, 2.0057 hours remaining, 211.515625 MB of memory in use. ENERGY: 7195000 619.1697 1909.3362 1831.7091 103.6056 -212839.9412 18134.2828 0.0000 0.0000 34624.1920 -155617.6458 299.7443 -190241.8378 -155524.9017 298.7692 19.3207 51.6504 561352.8112 -4.6706 -4.6060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7195000 WRITING COORDINATES TO RESTART FILE AT STEP 7195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7196000 53.0534 -75.8734 -65.8299 -75.8738 -211.435 -17.372 -65.8304 -17.3716 94.7575 GPRESSURE: 7196000 37.575 -48.9818 -13.3113 -105.337 -124.264 31.8427 12.8413 -29.5942 142.763 PRESSAVG: 7196000 4.27912 -13.514 -12.7176 -13.514 -4.9081 25.5055 -12.7176 25.5056 13.7326 GPRESSAVG: 7196000 4.35669 -13.3185 -12.1061 -14.052 -4.96481 25.4997 -12.8971 25.6192 13.8011 TIMING: 7196000 CPU: 18976.7, 0.00270476/step Wall: 18976.7, 0.00270476/step, 2.1067 hours remaining, 211.574219 MB of memory in use. ENERGY: 7196000 610.3214 1853.1408 1853.9154 112.2873 -213240.8986 18212.1562 0.0000 0.0000 34759.9558 -155839.1217 300.9196 -190599.0775 -155736.0586 299.1900 -21.2082 18.6913 561647.5320 4.3679 4.3977 LDB: ============= START OF LOAD BALANCING ============== 18980.8 LDB: ============== END OF LOAD BALANCING =============== 18980.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18980.8 LDB: ============= START OF LOAD BALANCING ============== 18981 LDB: Largest compute 5785 load 0.023201 is 19.5% of average load 0.119106 LDB: Average compute 0.001349 is 1.1% of average load 0.119106 LDB: TIME 18981 LOAD: AVG 0.119106 MAX 0.172211 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.77 MB LDB: TIME 18981 LOAD: AVG 0.119106 MAX 0.172211 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 18981 LOAD: AVG 0.119106 MAX 0.172211 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18981 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18981 PRESSURE: 7197000 -71.0054 175.616 -47.1251 175.616 -228.977 85.1397 -47.1261 85.1417 -220.34 GPRESSURE: 7197000 -53.4203 157.263 -59.5525 194.168 -154.143 18.4003 -77.6504 95.3276 -226.091 PRESSAVG: 7197000 -6.20664 32.0306 -30.4317 32.0306 -7.64706 26.84 -30.4317 26.84 19.2321 GPRESSAVG: 7197000 -6.05948 31.9728 -31.2023 32.442 -7.61805 26.9474 -30.3591 26.72 19.1746 TIMING: 7197000 CPU: 18979.3, 0.00259284/step Wall: 18979.3, 0.00259284/step, 2.01882 hours remaining, 211.597656 MB of memory in use. ENERGY: 7197000 634.6065 1953.5642 1840.6540 102.2723 -212706.4993 18069.5577 0.0000 0.0000 34413.6688 -155692.1758 297.9218 -190105.8445 -155602.8334 299.3081 -173.4409 -144.5515 563118.1480 1.7928 1.8324 PRESSURE: 7198000 51.7321 -21.8819 109.039 -21.8803 23.5488 56.7618 109.039 56.7611 5.30798 GPRESSURE: 7198000 68.8595 -39.2689 89.673 50.7127 124.108 30.3893 121.08 121.717 -17.5244 PRESSAVG: 7198000 11.2213 -17.2662 29.1898 -17.2662 -16.1687 28.4763 29.1898 28.4763 1.83309 GPRESSAVG: 7198000 10.9163 -17.2449 29.5559 -17.1586 -15.8111 28.5013 28.9174 28.4594 1.8418 TIMING: 7198000 CPU: 18981.9, 0.00257215/step Wall: 18981.9, 0.00257215/step, 2.00199 hours remaining, 211.597656 MB of memory in use. ENERGY: 7198000 644.1871 1934.7636 1803.9293 112.3583 -212539.0461 17984.8449 0.0000 0.0000 34445.7464 -155613.2165 298.1995 -190058.9629 -155529.0075 299.2448 26.8630 58.4810 560860.2874 -1.0381 -1.0177 PRESSURE: 7199000 34.5511 33.723 -46.5448 33.7234 186.416 -40.1954 -46.5449 -40.1946 98.836 GPRESSURE: 7199000 98.1011 40.8177 17.9352 18.7151 172.459 -49.5675 -83.0881 -91.3641 139.363 PRESSAVG: 7199000 32.2978 -32.8842 18.8476 -32.8842 -18.1837 -17.4881 18.8476 -17.4881 -11.6858 GPRESSAVG: 7199000 32.1056 -32.9621 18.7956 -33.1507 -18.4338 -17.4741 19.2393 -17.6821 -11.4164 TIMING: 7199000 CPU: 18984.5, 0.00256939/step Wall: 18984.5, 0.00256939/step, 1.99913 hours remaining, 211.597656 MB of memory in use. ENERGY: 7199000 655.6806 1891.3513 1798.0066 101.1233 -212896.0580 18324.7558 0.0000 0.0000 34438.1533 -155686.9872 298.1337 -190125.1405 -155590.2776 299.5172 106.6008 136.6412 562490.5962 0.8094 0.7518 PRESSURE: 7200000 -336.855 49.2234 204.505 49.2233 240.749 0.296645 204.505 0.296251 -296.449 GPRESSURE: 7200000 -277.546 42.8976 312.711 56.6699 250.413 79.2272 177.691 -38.4472 -259.586 PRESSAVG: 7200000 -2.67022 33.3525 -10.3234 33.3525 38.9239 -17.4112 -10.3234 -17.4113 -13.1822 GPRESSAVG: 7200000 -2.3233 33.3405 -10.9292 33.1152 39.0204 -17.2925 -10.2814 -17.6284 -13.5412 TIMING: 7200000 CPU: 18987, 0.00257491/step Wall: 18987, 0.00257491/step, 2.00271 hours remaining, 211.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7200000 622.1121 1913.5972 1837.8141 107.3995 -212497.4427 17887.0808 0.0000 0.0000 34398.7811 -155730.6579 297.7929 -190129.4390 -155632.4399 299.2727 -130.8517 -95.5730 560910.0543 7.6905 7.7186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7200000 WRITING COORDINATES TO RESTART FILE AT STEP 7200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18991.1 LDB: ============== END OF LOAD BALANCING =============== 18991.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18991.1 LDB: ============= START OF LOAD BALANCING ============== 18991.4 LDB: Largest compute 5785 load 0.022415 is 18.8% of average load 0.119166 LDB: Average compute 0.001349 is 1.1% of average load 0.119166 LDB: TIME 18991.4 LOAD: AVG 0.119166 MAX 0.173296 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.785 MB LDB: TIME 18991.4 LOAD: AVG 0.119166 MAX 0.173296 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 18991.4 LOAD: AVG 0.119166 MAX 0.173296 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: ============== END OF LOAD BALANCING =============== 18991.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18991.4 PRESSURE: 7201000 -53.2585 -146.664 71.5318 -146.663 23.2638 31.4379 71.5314 31.4381 111.975 GPRESSURE: 7201000 -66.2381 -117.066 10.4162 -151.306 115.548 109.579 91.0696 -24.0215 125.852 PRESSAVG: 7201000 -20.9251 29.1633 -1.84311 29.1633 -14.6496 21.7829 -1.84313 21.7829 -0.883377 GPRESSAVG: 7201000 -21.1341 28.7047 -1.84725 29.5517 -14.6958 21.7532 -1.78065 21.9678 -0.573225 TIMING: 7201000 CPU: 18989.7, 0.00260932/step Wall: 18989.7, 0.00260932/step, 2.02875 hours remaining, 211.398438 MB of memory in use. ENERGY: 7201000 694.1064 1877.8114 1821.2797 113.3670 -212983.8697 18314.1097 0.0000 0.0000 34738.9365 -155424.2590 300.7376 -190163.1954 -155335.7965 299.3725 27.3269 58.3873 562806.2605 -12.1527 -12.1344 PRESSURE: 7202000 -81.455 -154.999 12.258 -155 -138.259 -112.641 12.2574 -112.641 -37.4278 GPRESSURE: 7202000 -74.5726 -216.738 29.5814 -102.214 -107.961 -63.5349 -7.62731 -105.333 21.3437 PRESSAVG: 7202000 -17.1309 -30.7393 26.8938 -30.7393 -31.1485 -9.31942 26.8937 -9.31941 41.5764 GPRESSAVG: 7202000 -17.0247 -30.6524 26.7649 -31.0286 -31.2748 -9.29113 27.1744 -9.78237 41.534 TIMING: 7202000 CPU: 18992.2, 0.00256903/step Wall: 18992.2, 0.00256903/step, 1.99671 hours remaining, 211.601562 MB of memory in use. ENERGY: 7202000 605.9769 1895.8833 1850.0978 102.2783 -212965.7392 18246.4541 0.0000 0.0000 34547.3682 -155717.6805 299.0792 -190265.0487 -155624.7654 299.8920 -85.7141 -53.7299 564635.1857 -2.2343 -2.2552 PRESSURE: 7203000 18.0312 84.4001 181.544 84.4008 -237.168 -147.27 181.544 -147.271 -153.873 GPRESSURE: 7203000 32.0274 3.39065 195.714 89.03 -196.887 -173.307 110.828 -134.14 -112.255 PRESSAVG: 7203000 8.9147 14.6439 11.3762 14.6439 30.1942 -8.72415 11.3762 -8.72416 -11.9529 GPRESSAVG: 7203000 8.99314 15.0005 11.9748 14.5655 30.2793 -9.09251 10.6511 -8.49094 -12.1375 TIMING: 7203000 CPU: 18994.8, 0.00256476/step Wall: 18994.8, 0.00256476/step, 1.99268 hours remaining, 211.601562 MB of memory in use. ENERGY: 7203000 604.3724 1878.5263 1836.6997 110.6938 -212975.6621 18096.0017 0.0000 0.0000 34375.1701 -156074.1981 297.5885 -190449.3683 -155968.1902 299.1480 -124.3366 -92.3715 563864.2710 9.0520 9.0450 PRESSURE: 7204000 47.8725 -16.7784 -28.805 -16.7797 -11.7599 -125.064 -28.8058 -125.065 -230.677 GPRESSURE: 7204000 60.7032 -11.2012 -56.8881 -53.8274 29.7989 -138.819 11.6219 -129.498 -187.59 PRESSAVG: 7204000 -38.0412 -1.7966 3.42935 -1.79664 57.9118 -34.8482 3.42935 -34.8482 -19.2382 GPRESSAVG: 7204000 -38.2206 -2.18094 3.57195 -1.47517 58.2399 -34.5903 3.42956 -34.5966 -19.2528 TIMING: 7204000 CPU: 18997.3, 0.00255906/step Wall: 18997.3, 0.00255906/step, 1.98753 hours remaining, 211.601562 MB of memory in use. ENERGY: 7204000 620.9511 1913.5962 1804.7772 107.1141 -213094.3576 18120.0475 0.0000 0.0000 34368.3218 -156159.5497 297.5292 -190527.8715 -156064.7251 297.6440 -64.8547 -32.3628 563184.7038 0.2108 0.2555 LDB: ============= START OF LOAD BALANCING ============== 19001.4 LDB: ============== END OF LOAD BALANCING =============== 19001.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19001.4 LDB: ============= START OF LOAD BALANCING ============== 19001.6 LDB: Largest compute 5785 load 0.022576 is 18.9% of average load 0.119168 LDB: Average compute 0.001355 is 1.1% of average load 0.119168 LDB: TIME 19001.6 LOAD: AVG 0.119168 MAX 0.169763 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 19001.6 LOAD: AVG 0.119168 MAX 0.169763 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: TIME 19001.6 LOAD: AVG 0.119168 MAX 0.169763 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: ============== END OF LOAD BALANCING =============== 19001.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19001.6 PRESSURE: 7205000 37.7344 -44.544 116.473 -44.544 -76.1958 -60.975 116.474 -60.9758 -60.0336 GPRESSURE: 7205000 66.0694 13.8964 63.5208 -128.489 -79.5291 -26.551 51.1423 -40.0813 3.79607 PRESSAVG: 7205000 4.08406 3.44421 -7.24036 3.4442 -10.2984 10.614 -7.24038 10.6141 -4.87213 GPRESSAVG: 7205000 4.32301 3.31426 -7.61396 3.165 -10.4032 10.2894 -7.06909 10.617 -4.93931 TIMING: 7205000 CPU: 18999.9, 0.00257894/step Wall: 18999.9, 0.00257894/step, 2.00226 hours remaining, 209.996094 MB of memory in use. ENERGY: 7205000 645.1580 1867.1375 1828.3509 116.6953 -213025.7126 18240.1561 0.0000 0.0000 34494.1838 -155834.0309 298.6188 -190328.2147 -155746.3633 298.7147 -32.8317 -3.2212 563208.8867 -3.6955 -3.6732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7205000 WRITING COORDINATES TO RESTART FILE AT STEP 7205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7206000 -37.5102 67.2392 -23.5 67.238 -0.140382 17.2005 -23.4997 17.1985 -173.426 GPRESSURE: 7206000 25.024 -13.1265 -32.7002 109.165 -0.175783 -25.5905 0.842365 -25.9827 -135.651 PRESSAVG: 7206000 -1.38553 -5.17233 14.4073 -5.17233 22.1508 -13.4202 14.4073 -13.4202 -17.4242 GPRESSAVG: 7206000 -1.55676 -5.11873 14.5497 -5.25884 22.1874 -13.1809 14.1812 -13.5917 -16.9824 TIMING: 7206000 CPU: 19002.5, 0.00258666/step Wall: 19002.5, 0.00258666/step, 2.00754 hours remaining, 209.996094 MB of memory in use. ENERGY: 7206000 654.1123 1893.2854 1837.3718 109.4103 -212662.2091 18095.3859 0.0000 0.0000 34609.9813 -155462.6621 299.6213 -190072.6433 -155375.9761 299.1458 -70.3590 -36.9342 562351.9963 1.1137 1.2161 PRESSURE: 7207000 201.516 39.991 5.40933 39.9905 18.3454 24.9721 5.41006 24.972 -41.4104 GPRESSURE: 7207000 243.051 49.7415 78.6433 30.3447 -16.1255 -1.22573 50.667 80.6937 31.4809 PRESSAVG: 7207000 -6.6297 4.12701 -1.23327 4.12695 22.1541 -14.0468 -1.23327 -14.0468 -19.3932 GPRESSAVG: 7207000 -6.33147 4.22452 -1.01532 4.50592 21.8891 -14.1328 -1.1771 -14.0207 -19.4399 TIMING: 7207000 CPU: 19005.1, 0.0025731/step Wall: 19005.1, 0.0025731/step, 1.9963 hours remaining, 209.996094 MB of memory in use. ENERGY: 7207000 658.8669 1867.5105 1834.7177 118.9712 -212796.8042 18429.2838 0.0000 0.0000 34530.5733 -155356.8808 298.9338 -189887.4540 -155273.5849 300.4476 59.4838 86.1353 564298.1613 -1.2896 -1.2941 PRESSURE: 7208000 144.945 1.97463 -128.676 1.97566 -194.777 79.6765 -128.676 79.6757 -232.945 GPRESSURE: 7208000 172.198 -13.1641 -80.5568 0.804869 -174.981 86.0489 -189.515 73.7501 -184.376 PRESSAVG: 7208000 2.47494 -14.147 20.5502 -14.147 11.5222 22.3963 20.5502 22.3963 14.0382 GPRESSAVG: 7208000 2.25097 -14.1412 20.2411 -14.4224 11.86 22.0823 20.514 22.1823 14.0084 TIMING: 7208000 CPU: 19007.7, 0.0025753/step Wall: 19007.7, 0.0025753/step, 1.99729 hours remaining, 209.996094 MB of memory in use. ENERGY: 7208000 637.9521 1898.6689 1836.6304 101.5196 -212910.3035 17979.1547 0.0000 0.0000 34892.7966 -155563.5812 302.0696 -190456.3778 -155467.7484 299.5045 -94.2590 -62.3866 563930.2700 9.3451 9.3731 LDB: ============= START OF LOAD BALANCING ============== 19011.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19011.7 LDB: =============== DONE WITH MIGRATION ================ 19011.7 LDB: ============= START OF LOAD BALANCING ============== 19011.9 LDB: Largest compute 5785 load 0.022406 is 18.8% of average load 0.119103 LDB: Average compute 0.001355 is 1.1% of average load 0.119103 LDB: TIME 19011.9 LOAD: AVG 0.119103 MAX 0.171023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 19011.9 LOAD: AVG 0.119103 MAX 0.171023 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.969 MB LDB: TIME 19011.9 LOAD: AVG 0.119103 MAX 0.171023 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.969 MB LDB: ============== END OF LOAD BALANCING =============== 19011.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19011.9 PRESSURE: 7209000 137.235 112.118 36.2128 112.118 -19.13 69.8259 36.2134 69.8255 -357.819 GPRESSURE: 7209000 131.16 59.5176 35.1101 64.057 45.254 141.561 29.8436 6.08171 -320.526 PRESSAVG: 7209000 9.73858 0.141348 -5.58453 0.141288 -1.20397 7.69564 -5.58451 7.69563 -0.962547 GPRESSAVG: 7209000 9.71403 0.580465 -5.34028 -0.0265581 -1.24308 7.88418 -5.56299 8.24989 -0.697346 TIMING: 7209000 CPU: 19010.2, 0.00257072/step Wall: 19010.2, 0.00257072/step, 1.99302 hours remaining, 209.863281 MB of memory in use. ENERGY: 7209000 639.5386 1877.3363 1824.7894 99.9229 -213106.5033 18163.9373 0.0000 0.0000 34765.0366 -155735.9421 300.9636 -190500.9788 -155634.5537 300.0884 -79.9047 -48.0374 562650.9913 2.5240 2.5912 PRESSURE: 7210000 -60.9708 -99.8044 -56.1985 -99.8048 54.4797 6.50769 -56.199 6.5072 -281.489 GPRESSURE: 7210000 47.7509 -129.577 -32.2049 -31.6994 45.7645 86.3042 -84.6184 -117.359 -277.307 PRESSAVG: 7210000 -23.0058 -10.3815 -16.7336 -10.3815 24.0515 -2.78357 -16.7336 -2.78356 1.69294 GPRESSAVG: 7210000 -22.7588 -10.562 -16.7171 -10.2352 23.995 -2.55148 -16.7959 -3.19439 1.31539 TIMING: 7210000 CPU: 19012.8, 0.00256357/step Wall: 19012.8, 0.00256357/step, 1.98677 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7210000 628.2765 1900.7546 1809.4067 92.5470 -212765.7992 18003.0508 0.0000 0.0000 34711.2087 -155620.5548 300.4976 -190331.7635 -155527.7400 299.8768 -95.9934 -61.2638 561913.8427 0.9129 0.8505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7210000 WRITING COORDINATES TO RESTART FILE AT STEP 7210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7211000 -64.0032 294.717 -37.4153 294.716 -194.018 -155.44 -37.416 -155.442 89.6934 GPRESSURE: 7211000 -32.6606 218.771 -22.2246 276.922 -195.976 -166.827 -30.5597 -227.885 161.88 PRESSAVG: 7211000 -7.60906 8.31249 24.7256 8.31247 27.5451 7.63934 24.7256 7.63933 -22.2884 GPRESSAVG: 7211000 -7.92888 7.99634 24.5324 8.06223 27.6187 6.97659 24.7827 7.70154 -22.1655 TIMING: 7211000 CPU: 19015.4, 0.00263536/step Wall: 19015.4, 0.00263536/step, 2.04167 hours remaining, 209.863281 MB of memory in use. ENERGY: 7211000 629.6427 1870.9607 1852.0791 99.5726 -212976.5271 18165.3951 0.0000 0.0000 34280.5167 -156078.3602 296.7691 -190358.8770 -155981.7209 298.7404 -56.1094 -22.2519 562407.4061 -0.7841 -0.8252 PRESSURE: 7212000 -65.4865 33.7856 -66.4701 33.7856 9.59506 -116.598 -66.4714 -116.598 -37.4863 GPRESSURE: 7212000 -34.6018 62.3478 2.35669 85.9395 48.8814 -106.76 -55.4451 -108.455 -1.60563 PRESSAVG: 7212000 -10.1601 8.1684 2.45733 8.16838 -9.33721 0.666187 2.45733 0.666237 28.8509 GPRESSAVG: 7212000 -10.3338 8.48663 2.84591 8.41676 -9.28997 0.712116 2.27675 0.977081 28.6839 TIMING: 7212000 CPU: 19018, 0.00256509/step Wall: 19018, 0.00256509/step, 1.98652 hours remaining, 209.863281 MB of memory in use. ENERGY: 7212000 657.9095 1925.4767 1823.9188 110.5141 -213168.7179 18106.9454 0.0000 0.0000 34515.0539 -156028.8996 298.7995 -190543.9535 -155934.6858 298.3389 -31.1259 4.2247 561139.5258 3.1179 3.0201 LDB: ============= START OF LOAD BALANCING ============== 19022 LDB: ============== END OF LOAD BALANCING =============== 19022 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19022 LDB: ============= START OF LOAD BALANCING ============== 19022.3 LDB: Largest compute 5785 load 0.022284 is 18.7% of average load 0.119227 LDB: Average compute 0.001350 is 1.1% of average load 0.119227 LDB: TIME 19022.3 LOAD: AVG 0.119227 MAX 0.17061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.887 MB LDB: TIME 19022.3 LOAD: AVG 0.119227 MAX 0.17061 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: TIME 19022.3 LOAD: AVG 0.119227 MAX 0.17061 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: ============== END OF LOAD BALANCING =============== 19022.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19022.3 PRESSURE: 7213000 174.73 -182.031 -176.81 -182.031 49.8827 88.6311 -176.81 88.6314 259.315 GPRESSURE: 7213000 194.822 -164.256 -254.259 -116.924 115.725 123.148 -111.321 93.4649 272.179 PRESSAVG: 7213000 9.54965 -10.8341 -15.7591 -10.8341 12.3759 -15.3937 -15.7591 -15.3937 -18.2171 GPRESSAVG: 7213000 9.63636 -10.6671 -15.7121 -10.8989 12.4058 -15.3137 -15.9192 -15.663 -18.2794 TIMING: 7213000 CPU: 19020.6, 0.00256778/step Wall: 19020.6, 0.00256778/step, 1.98789 hours remaining, 209.863281 MB of memory in use. ENERGY: 7213000 693.8052 1875.5390 1818.2508 102.6804 -213177.4813 18300.4349 0.0000 0.0000 34380.5561 -156006.2148 297.6351 -190386.7709 -155920.0327 298.2778 161.3091 194.2420 560011.0168 1.2362 1.2543 PRESSURE: 7214000 387.236 -84.3356 -71.1222 -84.336 371.636 25.4543 -71.1221 25.455 80.9584 GPRESSURE: 7214000 412.451 -136.964 -19.6777 -77.2633 398.88 87.4609 -104.378 -67.4105 120.178 PRESSAVG: 7214000 20.0071 10.1652 18.3182 10.1652 16.3117 -2.5011 18.3181 -2.50109 -13.9959 GPRESSAVG: 7214000 20.0987 9.75507 18.4415 10.4184 16.3425 -2.33499 18.2505 -2.54791 -13.9655 TIMING: 7214000 CPU: 19023.1, 0.00256541/step Wall: 19023.1, 0.00256541/step, 1.98535 hours remaining, 209.863281 MB of memory in use. ENERGY: 7214000 663.8140 1887.8530 1836.2006 114.3900 -213497.0838 18707.9841 0.0000 0.0000 34547.9703 -155738.8717 299.0844 -190286.8420 -155646.4003 298.5763 279.9435 310.5031 562639.8249 7.4410 7.4919 PRESSURE: 7215000 -58.1026 17.1495 -17.1173 17.1488 -164.729 -20.4554 -17.1175 -20.4547 45.7496 GPRESSURE: 7215000 -26.0647 46.7874 55.1587 64.1849 -122.481 33.5328 -57.7928 -67.8708 72.7418 PRESSAVG: 7215000 12.8298 -48.9639 9.83246 -48.9638 10.1813 -23.1472 9.8325 -23.1471 -9.18116 GPRESSAVG: 7215000 12.8263 -48.5013 9.51962 -49.0695 10.2025 -23.2472 9.29899 -23.2034 -9.33351 TIMING: 7215000 CPU: 19025.7, 0.00256214/step Wall: 19025.7, 0.00256214/step, 1.9821 hours remaining, 209.863281 MB of memory in use. ENERGY: 7215000 634.6005 1914.4201 1811.3539 116.9947 -213390.2429 18169.0934 0.0000 0.0000 34628.1276 -156115.6528 299.7784 -190743.7804 -156020.6040 298.9147 -59.0274 -25.2681 561014.0749 4.6100 4.5651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7215000 WRITING COORDINATES TO RESTART FILE AT STEP 7215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7216000 22.8871 -92.6961 60.5135 -92.6959 203.305 -18.956 60.5137 -18.9565 -133.281 GPRESSURE: 7216000 70.8504 -8.08941 112.89 -165.5 171.071 -36.4252 -91.8099 -25.4978 -55.2937 PRESSAVG: 7216000 -11.3848 -39.5792 6.04841 -39.5793 57.8874 -0.632712 6.04842 -0.632688 -52.5665 GPRESSAVG: 7216000 -11.4042 -39.7589 6.21488 -39.7318 57.9698 -0.721194 6.19415 -0.373865 -52.4233 TIMING: 7216000 CPU: 19028.3, 0.00257957/step Wall: 19028.3, 0.00257957/step, 1.99487 hours remaining, 209.863281 MB of memory in use. ENERGY: 7216000 610.9380 1817.5105 1819.2783 116.2519 -213256.2362 18087.3619 0.0000 0.0000 34322.6096 -156482.2860 297.1335 -190804.8955 -156383.0850 297.7026 30.9703 62.2092 559991.9399 -2.0213 -1.9526 LDB: ============= START OF LOAD BALANCING ============== 19032.3 LDB: ============== END OF LOAD BALANCING =============== 19032.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19032.3 LDB: ============= START OF LOAD BALANCING ============== 19032.5 LDB: Largest compute 5785 load 0.022459 is 18.9% of average load 0.119140 LDB: Average compute 0.001351 is 1.1% of average load 0.119140 LDB: TIME 19032.6 LOAD: AVG 0.11914 MAX 0.171287 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.402 MB LDB: TIME 19032.6 LOAD: AVG 0.11914 MAX 0.171287 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 19032.6 LOAD: AVG 0.11914 MAX 0.171287 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19032.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19032.6 PRESSURE: 7217000 -62.6486 103.844 -60.2302 103.843 244.716 -8.33796 -60.229 -8.3388 171.76 GPRESSURE: 7217000 -11.6788 131.478 -26.9911 38.3822 269.762 -35.6528 -87.5891 -39.7504 186.646 PRESSAVG: 7217000 -13.549 -0.147499 -2.54932 -0.147494 40.4214 0.293165 -2.54933 0.293193 -25.8744 GPRESSAVG: 7217000 -13.7907 0.402626 -2.47342 -0.151543 40.6342 0.580061 -2.83906 0.0886589 -25.8903 TIMING: 7217000 CPU: 19030.9, 0.00258167/step Wall: 19030.9, 0.00258167/step, 1.99577 hours remaining, 209.589844 MB of memory in use. ENERGY: 7217000 638.1944 1858.1421 1819.8219 119.5983 -213004.6695 18329.6628 0.0000 0.0000 34479.2964 -155759.9536 298.4899 -190239.2500 -155655.8602 297.9623 117.9426 148.2431 561988.8127 0.3327 0.3177 PRESSURE: 7218000 -176.085 10.7164 -47.8799 10.7164 -5.87416 183.833 -47.8799 183.832 -5.89574 GPRESSURE: 7218000 -90.3262 -15.8745 -43.3038 62.7758 -31.5078 165.119 25.2916 32.2003 37.6826 PRESSAVG: 7218000 -8.72895 5.92037 -38.5699 5.92037 12.866 -4.98624 -38.5699 -4.98626 3.92731 GPRESSAVG: 7218000 -8.73602 5.28935 -38.6181 6.3868 12.8784 -5.09764 -38.5155 -5.13971 4.17288 TIMING: 7218000 CPU: 19033.4, 0.00256009/step Wall: 19033.4, 0.00256009/step, 1.97838 hours remaining, 209.589844 MB of memory in use. ENERGY: 7218000 622.2776 1842.4065 1828.4841 99.2393 -213100.2473 18150.1381 0.0000 0.0000 34576.3236 -155981.3782 299.3299 -190557.7018 -155885.8446 298.8847 -62.6183 -28.0505 561688.1116 2.6881 2.7717 PRESSURE: 7219000 -125.31 20.4279 -166.092 20.4283 36.5801 -36.6219 -166.091 -36.6212 32.9046 GPRESSURE: 7219000 -86.381 34.3551 -48.6826 -27.6525 78.9522 -10.9302 -185.682 -77.3157 58.9495 PRESSAVG: 7219000 -11.4734 -31.0435 -34.4373 -31.0435 -2.67058 -47.0589 -34.4373 -47.0588 24.4539 GPRESSAVG: 7219000 -11.4654 -30.8371 -34.5095 -31.5465 -2.56956 -47.1147 -34.4754 -46.8334 24.4387 TIMING: 7219000 CPU: 19036, 0.00256303/step Wall: 19036, 0.00256303/step, 1.97994 hours remaining, 209.589844 MB of memory in use. ENERGY: 7219000 640.0834 1865.0673 1851.8748 129.9446 -212734.3480 17992.1191 0.0000 0.0000 34531.1559 -155724.1028 298.9389 -190255.2587 -155635.0128 299.0921 -18.6083 17.1735 563190.3557 3.4366 3.4679 PRESSURE: 7220000 -113.755 22.6092 49.1358 22.6096 -88.08 -180.374 49.1372 -180.375 -455.981 GPRESSURE: 7220000 -129.192 15.7163 -11.5233 -56.8923 -9.10752 -229.207 22.1077 -209.814 -424.913 PRESSAVG: 7220000 -12.2068 -15.0839 19.4236 -15.0839 7.80224 16.9484 19.4237 16.9484 15.4123 GPRESSAVG: 7220000 -12.2718 -15.1745 19.2168 -14.704 7.8834 16.959 19.6258 16.9594 15.219 TIMING: 7220000 CPU: 19038.5, 0.00256375/step Wall: 19038.5, 0.00256375/step, 1.97979 hours remaining, 209.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7220000 610.3237 1840.1277 1833.4817 107.9024 -212579.4505 17877.4971 0.0000 0.0000 34516.6230 -155793.4949 298.8131 -190310.1179 -155695.1826 299.6353 -219.2722 -187.7372 563115.6511 3.6692 3.6102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7220000 WRITING COORDINATES TO RESTART FILE AT STEP 7220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19042.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19042.6 LDB: =============== DONE WITH MIGRATION ================ 19042.6 LDB: ============= START OF LOAD BALANCING ============== 19042.9 LDB: Largest compute 5785 load 0.022097 is 18.5% of average load 0.119126 LDB: Average compute 0.001346 is 1.1% of average load 0.119126 LDB: TIME 19042.9 LOAD: AVG 0.119126 MAX 0.168425 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19042.9 LOAD: AVG 0.119126 MAX 0.168425 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.145 MB LDB: TIME 19042.9 LOAD: AVG 0.119126 MAX 0.168425 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19042.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19042.9 PRESSURE: 7221000 101.21 128.566 -34.7201 128.565 -74.3274 87.8422 -34.72 87.8411 34.88 GPRESSURE: 7221000 136.285 169.341 -51.989 84.0061 -13.1348 39.9434 -6.81924 104.675 29.6421 PRESSAVG: 7221000 5.25001 3.79841 3.996 3.79839 -8.62599 -0.148532 3.99601 -0.148558 -7.59283 GPRESSAVG: 7221000 5.60099 3.98687 4.29101 3.61354 -8.81152 -0.192971 3.79784 -0.189116 -7.49897 TIMING: 7221000 CPU: 19041.2, 0.00265655/step Wall: 19041.2, 0.00265655/step, 2.05071 hours remaining, 211.089844 MB of memory in use. ENERGY: 7221000 653.9692 1870.5515 1877.9176 105.1751 -212305.2554 18121.3878 0.0000 0.0000 34379.8501 -155296.4041 297.6290 -189676.2542 -155203.5464 299.4851 20.5874 50.9309 562848.6531 -3.6563 -3.5698 PRESSURE: 7222000 -53.7019 -20.4649 120.759 -20.4646 -290.489 -62.4074 120.758 -62.4087 -29.6327 GPRESSURE: 7222000 -42.6896 37.6698 217.148 6.99533 -282.855 -52.2465 122.401 -76.0829 39.262 PRESSAVG: 7222000 -13.3383 9.81211 3.74365 9.81211 -2.61581 20.7257 3.74366 20.7257 18.6444 GPRESSAVG: 7222000 -13.6983 10.2838 3.7228 9.48134 -2.49415 20.6293 4.06818 20.2042 18.865 TIMING: 7222000 CPU: 19043.8, 0.00256134/step Wall: 19043.8, 0.00256134/step, 1.9765 hours remaining, 211.550781 MB of memory in use. ENERGY: 7222000 611.9476 1861.1156 1848.8916 116.3795 -212426.9773 17898.5701 0.0000 0.0000 34640.6553 -155449.4175 299.8868 -190090.0728 -155352.2049 299.8307 -124.6077 -95.4277 562158.9507 0.8968 0.8908 PRESSURE: 7223000 33.3225 173.432 52.5415 173.432 60.4913 73.2152 52.5413 73.2151 -78.5184 GPRESSURE: 7223000 -5.07836 175.422 -79.3633 99.7046 130.139 55.17 78.0958 127.447 -5.73114 PRESSAVG: 7223000 31.2748 -0.692859 18.4639 -0.692849 0.00750764 20.1399 18.4638 20.14 -25.494 GPRESSAVG: 7223000 31.4554 -0.771549 17.9769 -0.513537 -0.0275612 20.547 18.337 20.6391 -25.5063 TIMING: 7223000 CPU: 19046.3, 0.00256276/step Wall: 19046.3, 0.00256276/step, 1.97689 hours remaining, 211.550781 MB of memory in use. ENERGY: 7223000 629.5859 1918.2447 1858.8900 114.8945 -212486.7269 17917.1061 0.0000 0.0000 34428.7505 -155619.2553 298.0523 -190048.0057 -155529.0710 299.8214 5.0985 39.7764 560943.0374 1.9294 1.9739 PRESSURE: 7224000 188.567 63.2842 -97.768 63.284 -91.5363 -91.1429 -97.7673 -91.1446 127.102 GPRESSURE: 7224000 199.077 24.6772 -53.1147 37.2411 -43.2035 14.0213 -137.116 -126.04 158.449 PRESSAVG: 7224000 -11.8765 9.57813 10.7624 9.57812 20.6551 -21.2347 10.7625 -21.2347 -12.307 GPRESSAVG: 7224000 -11.6531 9.30322 10.98 9.95166 20.4171 -21.1659 10.8833 -21.215 -12.4164 TIMING: 7224000 CPU: 19048.9, 0.0025648/step Wall: 19048.9, 0.0025648/step, 1.97774 hours remaining, 211.550781 MB of memory in use. ENERGY: 7224000 625.1686 1900.6124 1853.8616 99.4583 -213090.3808 18191.9670 0.0000 0.0000 34766.6641 -155652.6488 300.9777 -190419.3129 -155560.7231 299.3976 74.7112 104.7743 563069.2718 -1.1762 -1.2174 LDB: ============= START OF LOAD BALANCING ============== 19052.9 LDB: ============== END OF LOAD BALANCING =============== 19052.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19052.9 LDB: ============= START OF LOAD BALANCING ============== 19053.2 LDB: Largest compute 5785 load 0.022684 is 19.0% of average load 0.119166 LDB: Average compute 0.001352 is 1.1% of average load 0.119166 LDB: TIME 19053.2 LOAD: AVG 0.119166 MAX 0.167959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19053.2 LOAD: AVG 0.119166 MAX 0.167959 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 19053.2 LOAD: AVG 0.119166 MAX 0.167959 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: ============== END OF LOAD BALANCING =============== 19053.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19053.2 PRESSURE: 7225000 -247.6 -11.1865 75.0071 -11.1877 -88.3776 -8.89795 75.0075 -8.89878 -36.6419 GPRESSURE: 7225000 -169.576 57.4191 -4.0181 19.9653 -60.0232 -25.4765 112.459 -9.51847 -39.9825 PRESSAVG: 7225000 -6.64488 -3.63907 0.418089 -3.63903 -3.37347 15.6875 0.418099 15.6875 11.1651 GPRESSAVG: 7225000 -6.55245 -3.82384 0.697703 -3.66226 -3.39133 15.4196 -0.114865 15.7901 11.2825 TIMING: 7225000 CPU: 19051.5, 0.00257371/step Wall: 19051.5, 0.00257371/step, 1.9839 hours remaining, 210.835938 MB of memory in use. ENERGY: 7225000 604.5531 1865.5003 1858.5968 103.3532 -212699.8094 18051.8555 0.0000 0.0000 34462.4432 -155753.5073 298.3440 -190215.9506 -155658.2279 299.2783 -124.2066 -89.8605 561488.7871 0.3823 0.4462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7225000 WRITING COORDINATES TO RESTART FILE AT STEP 7225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7226000 -135.502 -80.3071 -16.0034 -80.3078 -168.55 -121.204 -16.0036 -121.206 -229.083 GPRESSURE: 7226000 -133.914 -98.317 35.1502 -28.807 -172.91 -164.304 11.352 -157.98 -131.582 PRESSAVG: 7226000 -0.113864 -24.152 -12.1288 -24.152 -11.2372 -27.2015 -12.1288 -27.2015 14.0289 GPRESSAVG: 7226000 -0.251072 -24.0735 -12.7635 -24.0673 -11.1734 -27.9092 -11.3475 -27.1837 14.05 TIMING: 7226000 CPU: 19054.1, 0.00268003/step Wall: 19054.1, 0.00268003/step, 2.06511 hours remaining, 210.835938 MB of memory in use. ENERGY: 7226000 638.6137 1946.6858 1800.3722 112.8331 -213014.5118 17967.1631 0.0000 0.0000 34532.3521 -156016.4917 298.9492 -190548.8438 -155929.4899 298.5613 -177.7117 -146.1353 562388.4695 0.8926 0.8752 PRESSURE: 7227000 -135.799 -30.0137 29.4505 -30.0148 -27.7572 86.0136 29.4501 86.0131 84.6597 GPRESSURE: 7227000 -90.5322 -45.1638 54.388 70.1504 39.555 111.015 16.4678 107.539 76.8626 PRESSAVG: 7227000 -12.7652 3.88472 16.3184 3.88471 1.98373 -34.9511 16.3185 -34.9512 3.06051 GPRESSAVG: 7227000 -12.8369 3.66587 16.4942 4.11182 2.10625 -34.2798 15.9122 -35.9426 2.73226 TIMING: 7227000 CPU: 19056.7, 0.00255973/step Wall: 19056.7, 0.00255973/step, 1.9717 hours remaining, 210.835938 MB of memory in use. ENERGY: 7227000 623.0954 1908.3877 1809.1401 100.9235 -213215.2220 18279.5122 0.0000 0.0000 34401.7024 -156092.4607 297.8182 -190494.1632 -156005.4611 298.4580 -26.2988 8.6285 561642.5221 -2.5737 -2.6661 PRESSURE: 7228000 16.7544 50.178 -29.9453 50.1777 -70.4972 155.729 -29.9456 155.73 2.22104 GPRESSURE: 7228000 58.263 44.8231 -62.5968 84.3907 -17.0495 111.249 -52.046 40.0438 4.06028 PRESSAVG: 7228000 -14.6757 -30.6513 -3.13857 -30.6513 3.56744 -19.0048 -3.13856 -19.0048 17.2031 GPRESSAVG: 7228000 -14.7724 -30.2736 -2.99547 -31.0025 3.72097 -19.2054 -2.93794 -18.4783 17.1978 TIMING: 7228000 CPU: 19059.3, 0.00256244/step Wall: 19059.3, 0.00256244/step, 1.97308 hours remaining, 210.835938 MB of memory in use. ENERGY: 7228000 635.4380 1885.4728 1831.2222 115.2148 -213269.8766 18179.2409 0.0000 0.0000 34378.6400 -156244.6479 297.6185 -190623.2879 -156143.4129 298.1346 -17.1739 15.0913 561484.4536 2.0316 2.0488 LDB: ============= START OF LOAD BALANCING ============== 19063.3 LDB: ============== END OF LOAD BALANCING =============== 19063.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19063.3 LDB: ============= START OF LOAD BALANCING ============== 19063.5 LDB: Largest compute 5784 load 0.021313 is 17.9% of average load 0.119165 LDB: Average compute 0.001356 is 1.1% of average load 0.119165 LDB: TIME 19063.5 LOAD: AVG 0.119165 MAX 0.167328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 19063.5 LOAD: AVG 0.119165 MAX 0.167328 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 19063.5 LOAD: AVG 0.119165 MAX 0.167328 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19063.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19063.5 PRESSURE: 7229000 222.786 14.7034 137.329 14.7039 -212.768 -99.5841 137.331 -99.5853 -97.3882 GPRESSURE: 7229000 219.351 54.4611 123.54 81.9028 -120.869 -88.8022 158.469 -71.1746 -65.1565 PRESSAVG: 7229000 26.8009 -21.8717 20.8573 -21.8717 -6.571 8.92729 20.8573 8.9273 -3.96702 GPRESSAVG: 7229000 26.8436 -21.8943 20.8256 -21.5634 -6.58502 8.78256 20.7114 9.0313 -4.04489 TIMING: 7229000 CPU: 19061.8, 0.00257646/step Wall: 19061.8, 0.00257646/step, 1.98316 hours remaining, 212.175781 MB of memory in use. ENERGY: 7229000 641.2317 1896.4875 1817.8281 99.0783 -213370.0950 18371.6887 0.0000 0.0000 34423.9766 -156119.8043 298.0110 -190543.7808 -156023.7263 297.6433 -29.1233 11.1085 562636.5799 5.4209 5.4046 PRESSURE: 7230000 -310.862 22.2473 -218.747 22.2487 -76.4476 -57.7653 -218.748 -57.7647 -284.505 GPRESSURE: 7230000 -310.664 -27.1699 -234.043 9.99047 -33.7207 -2.3096 -249.129 -55.2905 -231.621 PRESSAVG: 7230000 20.9641 -37.9799 -41.2742 -37.9799 -7.72033 27.9583 -41.2742 27.9583 -7.10969 GPRESSAVG: 7230000 20.8446 -38.3532 -41.2553 -37.8105 -7.71503 28.4297 -41.7065 27.6882 -6.77159 TIMING: 7230000 CPU: 19064.4, 0.00256132/step Wall: 19064.4, 0.00256132/step, 1.97079 hours remaining, 212.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7230000 631.6111 1850.3123 1809.6760 101.3558 -212599.4376 17841.8503 0.0000 0.0000 34237.7551 -156126.8770 296.3989 -190364.6321 -156028.5593 297.7586 -223.9380 -192.0020 562726.6490 2.0447 2.1193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7230000 WRITING COORDINATES TO RESTART FILE AT STEP 7230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7231000 -213.585 65.8418 1.68483 65.8429 -99.7023 -136.973 1.68448 -136.973 -102.895 GPRESSURE: 7231000 -210.644 31.1284 -39.8557 95.2283 0.286327 -116.666 21.0004 -133.298 -106.595 PRESSAVG: 7231000 27.086 -12.1602 -28.769 -12.1602 -24.9177 -12.1687 -28.769 -12.1686 22.3793 GPRESSAVG: 7231000 26.9592 -12.2522 -29.1265 -12.7423 -24.8999 -12.5842 -28.9421 -11.75 22.3661 TIMING: 7231000 CPU: 19067, 0.00257739/step Wall: 19067, 0.00257739/step, 1.98245 hours remaining, 212.300781 MB of memory in use. ENERGY: 7231000 608.2505 1904.7277 1785.3942 123.3327 -212629.2901 17830.5548 0.0000 0.0000 34594.1715 -155782.8587 299.4844 -190377.0302 -155681.5338 298.5780 -138.7274 -105.6511 562094.3819 8.1825 8.1418 PRESSURE: 7232000 198.182 78.0111 163.777 78.0104 -248.573 -101.26 163.775 -101.261 -115.702 GPRESSURE: 7232000 204.008 94.7268 219.625 67.3773 -210.044 -125.038 160.052 -146.893 -75.6332 PRESSAVG: 7232000 26.8058 -2.48445 -35.2873 -2.48445 -18.1498 0.847332 -35.2872 0.847355 -1.55873 GPRESSAVG: 7232000 26.7293 -2.02873 -35.2286 -2.52065 -18.2328 0.771719 -34.9185 0.777681 -1.19147 TIMING: 7232000 CPU: 19069.5, 0.00255641/step Wall: 19069.5, 0.00255641/step, 1.9656 hours remaining, 212.300781 MB of memory in use. ENERGY: 7232000 653.9150 1874.8754 1821.9452 98.7842 -213038.2896 18238.5764 0.0000 0.0000 34472.4566 -155877.7368 298.4307 -190350.1933 -155781.8227 299.5768 -55.3640 -27.2230 562708.9064 2.3657 2.4350 LDB: ============= START OF LOAD BALANCING ============== 19073.5 LDB: ============== END OF LOAD BALANCING =============== 19073.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19073.5 LDB: ============= START OF LOAD BALANCING ============== 19073.8 LDB: Largest compute 5785 load 0.022619 is 19.0% of average load 0.119150 LDB: Average compute 0.001351 is 1.1% of average load 0.119150 LDB: TIME 19073.8 LOAD: AVG 0.11915 MAX 0.169109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.988 MB LDB: TIME 19073.8 LOAD: AVG 0.11915 MAX 0.169109 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: TIME 19073.8 LOAD: AVG 0.11915 MAX 0.169109 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: ============== END OF LOAD BALANCING =============== 19073.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19073.8 PRESSURE: 7233000 -120.604 127.693 -104.241 127.694 -103.049 -107.646 -104.241 -107.646 -253.129 GPRESSURE: 7233000 -93.6 101.792 -80.8656 101.527 -86.755 -164.628 -81.8841 -43.7288 -212.882 PRESSAVG: 7233000 15.965 29.8702 -7.52768 29.8703 -16.5701 -15.2483 -7.52768 -15.2483 6.17671 GPRESSAVG: 7233000 16.2141 29.331 -7.59612 30.1581 -16.6244 -14.9133 -7.68924 -15.0029 5.88916 TIMING: 7233000 CPU: 19072.1, 0.00257429/step Wall: 19072.1, 0.00257429/step, 1.97863 hours remaining, 210.066406 MB of memory in use. ENERGY: 7233000 632.2931 1951.3762 1783.1135 92.7232 -212841.5343 18076.8734 0.0000 0.0000 34496.0381 -155809.1169 298.6349 -190305.1550 -155716.2527 298.9270 -158.9277 -131.0789 563579.0039 1.8572 1.8263 PRESSURE: 7234000 40.4245 -4.77638 21.3726 -4.77686 128.049 92.0359 21.3724 92.0369 -88.2545 GPRESSURE: 7234000 107.323 -50.4174 34.6775 24.9084 174.004 110.551 28.4625 37.4301 -93.0426 PRESSAVG: 7234000 -11.8234 5.38657 -4.0076 5.3866 1.27585 -4.94678 -4.00757 -4.94681 4.48597 GPRESSAVG: 7234000 -11.6381 5.58049 -3.68827 5.22437 1.21082 -4.60874 -4.17303 -4.86124 4.39106 TIMING: 7234000 CPU: 19074.7, 0.0025602/step Wall: 19074.7, 0.0025602/step, 1.96709 hours remaining, 210.269531 MB of memory in use. ENERGY: 7234000 639.2761 1898.2449 1846.2691 116.7834 -212968.5349 17941.8332 0.0000 0.0000 34532.3552 -155993.7729 298.9493 -190526.1280 -155899.5032 298.0900 26.7397 62.7615 561220.1713 -2.0205 -2.0121 PRESSURE: 7235000 -80.7073 -65.1705 5.16552 -65.1703 272.027 -49.2104 5.16553 -49.2117 -143.856 GPRESSURE: 7235000 -74.7307 -63.5275 65.4366 -45.7313 263.988 19.4295 12.0931 -39.1879 -35.0672 PRESSAVG: 7235000 12.2865 -2.21288 4.46189 -2.21292 -35.8289 -7.43524 4.46189 -7.43525 23.222 GPRESSAVG: 7235000 12.3681 -2.12312 3.76766 -2.01926 -36.041 -8.35976 4.99248 -7.28138 23.484 TIMING: 7235000 CPU: 19077.2, 0.00256547/step Wall: 19077.2, 0.00256547/step, 1.97043 hours remaining, 210.269531 MB of memory in use. ENERGY: 7235000 650.6458 1976.6488 1816.1473 97.8889 -212908.8194 18180.3029 0.0000 0.0000 34577.6893 -155609.4964 299.3417 -190187.1857 -155521.3007 299.3899 15.8209 51.3968 561145.8584 -0.1068 -0.0630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7235000 WRITING COORDINATES TO RESTART FILE AT STEP 7235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7236000 -40.5282 -1.4887 138.174 -1.49005 -91.151 27.8167 138.173 27.8152 -171.038 GPRESSURE: 7236000 -26.989 -60.6614 119.666 37.4415 -45.0252 58.335 32.9077 26.7465 -131.727 PRESSAVG: 7236000 25.4343 -6.10336 -24.2874 -6.10335 17.9333 -26.3985 -24.2874 -26.3985 -49.0725 GPRESSAVG: 7236000 25.6297 -5.63463 -23.9668 -6.49733 17.6887 -26.0895 -24.564 -26.1631 -48.9482 TIMING: 7236000 CPU: 19079.8, 0.00258564/step Wall: 19079.8, 0.00258564/step, 1.9852 hours remaining, 210.269531 MB of memory in use. ENERGY: 7236000 659.1668 1906.8834 1825.9339 108.1445 -212832.1662 18255.3706 0.0000 0.0000 34328.7145 -155747.9525 297.1863 -190076.6670 -155644.5747 298.9154 -100.9058 -67.9137 564404.4142 -1.9016 -1.8766 LDB: ============= START OF LOAD BALANCING ============== 19083.8 LDB: ============== END OF LOAD BALANCING =============== 19083.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19083.8 LDB: ============= START OF LOAD BALANCING ============== 19084.1 LDB: Largest compute 5785 load 0.022983 is 19.3% of average load 0.119132 LDB: Average compute 0.001356 is 1.1% of average load 0.119132 LDB: TIME 19084.1 LOAD: AVG 0.119132 MAX 0.169341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19084.1 LOAD: AVG 0.119132 MAX 0.169341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 19084.1 LOAD: AVG 0.119132 MAX 0.169341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19084.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19084.1 PRESSURE: 7237000 24.9092 -52.7543 -121.522 -52.7549 88.6775 93.5953 -121.523 93.5965 -157.86 GPRESSURE: 7237000 63.7674 -47.0479 -80.0344 45.5838 150.024 84.888 -142.997 155.564 -163.007 PRESSAVG: 7237000 42.2272 -3.6215 13.6951 -3.62149 17.419 13.3705 13.6952 13.3704 -44.854 GPRESSAVG: 7237000 42.0965 -3.84145 13.8797 -3.59153 17.465 13.4421 13.3669 13.3461 -44.5671 TIMING: 7237000 CPU: 19082.4, 0.00258322/step Wall: 19082.4, 0.00258322/step, 1.98262 hours remaining, 211.089844 MB of memory in use. ENERGY: 7237000 683.5248 1890.4033 1820.6796 103.5664 -213085.6563 18376.3222 0.0000 0.0000 34569.6219 -155641.5381 299.2719 -190211.1600 -155544.1311 299.0795 -14.7576 16.9281 562511.5867 4.9307 4.9981 PRESSURE: 7238000 -11.4472 32.3273 -38.6742 32.3269 -250.296 -72.7975 -38.675 -72.7961 -133.452 GPRESSURE: 7238000 52.3156 -72.7644 18.2379 61.615 -206.198 -53.3811 -94.8076 -111.905 -141.863 PRESSAVG: 7238000 30.2458 -31.964 16.1908 -31.9639 19.1355 8.93059 16.1908 8.93058 -41.1663 GPRESSAVG: 7238000 30.5757 -32.2178 16.5127 -31.957 19.1638 8.73972 15.8524 8.62839 -41.4156 TIMING: 7238000 CPU: 19085, 0.00256691/step Wall: 19085, 0.00256691/step, 1.96939 hours remaining, 211.660156 MB of memory in use. ENERGY: 7238000 636.2760 1922.0508 1814.0740 101.6836 -212521.0492 17812.1769 0.0000 0.0000 34520.8656 -155713.9224 298.8498 -190234.7880 -155615.2511 299.7562 -131.7315 -98.5818 562596.9981 2.7383 2.7746 PRESSURE: 7239000 -169.334 -120.528 -87.3529 -120.527 -115.317 53.266 -87.3535 53.266 -286.218 GPRESSURE: 7239000 -139.641 -119.193 -77.9654 -190.919 -83.8083 96.2098 -98.7249 150.055 -254.077 PRESSAVG: 7239000 7.39261 -7.06001 -12.1756 -7.06 -0.40264 18.0365 -12.1756 18.0364 10.0943 GPRESSAVG: 7239000 7.49582 -7.04201 -12.2554 -6.74633 -0.57563 17.9836 -11.8735 18.5909 10.2212 TIMING: 7239000 CPU: 19087.5, 0.00256675/step Wall: 19087.5, 0.00256675/step, 1.96856 hours remaining, 211.730469 MB of memory in use. ENERGY: 7239000 627.2021 1847.8614 1822.7832 105.7659 -212903.3239 17890.0650 0.0000 0.0000 34524.3185 -156085.3279 298.8797 -190609.6464 -155992.9554 299.1510 -190.2899 -159.1753 562604.2737 5.6948 5.7138 PRESSURE: 7240000 -123.044 12.3869 130.972 12.3865 -188.749 -180.925 130.971 -180.925 186.346 GPRESSURE: 7240000 -96.663 65.9836 179.471 -45.9013 -104.703 -70.5462 97.3926 -232.758 176.214 PRESSAVG: 7240000 5.92431 17.5117 -26.7295 17.5117 19.4017 7.54311 -26.7295 7.54313 -36.6744 GPRESSAVG: 7240000 5.88391 16.9576 -26.9772 17.8764 20.0688 7.71675 -26.9915 6.95044 -36.7137 TIMING: 7240000 CPU: 19090.1, 0.00256243/step Wall: 19090.1, 0.00256243/step, 1.96453 hours remaining, 211.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7240000 634.5509 1835.6102 1809.6948 96.7467 -213256.7972 18336.5136 0.0000 0.0000 34466.8216 -156076.8595 298.3819 -190543.6811 -155986.9227 297.7886 -41.8158 -8.3837 562597.3352 -3.7828 -3.5870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7240000 WRITING COORDINATES TO RESTART FILE AT STEP 7240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19094.2 LDB: ============== END OF LOAD BALANCING =============== 19094.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19094.2 LDB: ============= START OF LOAD BALANCING ============== 19094.4 LDB: Largest compute 5786 load 0.022427 is 18.8% of average load 0.119186 LDB: Average compute 0.001354 is 1.1% of average load 0.119186 LDB: TIME 19094.4 LOAD: AVG 0.119186 MAX 0.171296 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 19094.4 LOAD: AVG 0.119186 MAX 0.171296 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 19094.4 LOAD: AVG 0.119186 MAX 0.171296 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: ============== END OF LOAD BALANCING =============== 19094.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19094.4 PRESSURE: 7241000 -60.4448 127.383 198.275 127.383 -147.154 -82.6688 198.275 -82.6684 24.7022 GPRESSURE: 7241000 -52.4304 106.523 119.46 206.95 -71.0351 -83.0386 230.128 -17.1825 39.0024 PRESSAVG: 7241000 30.2732 19.4567 -50.3351 19.4567 -15.1636 -11.8508 -50.335 -11.8507 -12.3464 GPRESSAVG: 7241000 30.3038 19.6993 -50.1463 19.324 -15.2759 -11.8331 -50.184 -11.9154 -12.1485 TIMING: 7241000 CPU: 19092.7, 0.00263462/step Wall: 19092.7, 0.00263462/step, 2.01914 hours remaining, 210.578125 MB of memory in use. ENERGY: 7241000 687.4433 1858.9767 1828.8660 116.5260 -212886.3144 18081.6105 0.0000 0.0000 34417.1221 -155895.7698 297.9517 -190312.8920 -155804.8025 298.8997 -60.9655 -28.1544 562421.2967 0.9211 0.9598 PRESSURE: 7242000 -115.608 172.719 41.9043 172.719 -13.0762 -46.4669 41.9049 -46.4674 -271.163 GPRESSURE: 7242000 -67.2116 92.704 9.3369 153.859 -29.8748 -16.1363 15.1604 -95.9927 -204.905 PRESSAVG: 7242000 -29.2983 19.3044 -1.55124 19.3044 6.902 -3.91914 -1.55123 -3.91918 20.3826 GPRESSAVG: 7242000 -29.4943 19.3226 -1.75709 19.5835 6.74853 -3.42878 -1.73139 -3.84763 20.5271 TIMING: 7242000 CPU: 19095.3, 0.00256717/step Wall: 19095.3, 0.00256717/step, 1.96674 hours remaining, 210.781250 MB of memory in use. ENERGY: 7242000 642.9284 1865.1523 1835.6721 110.8407 -213047.3988 18109.1204 0.0000 0.0000 34502.0558 -155981.6290 298.6869 -190483.6848 -155898.0198 298.4843 -133.2824 -100.6639 563438.3085 -0.6712 -0.7396 PRESSURE: 7243000 -183.561 138.433 17.5542 138.434 -290.264 119.961 17.5531 119.961 -94.3525 GPRESSURE: 7243000 -131.96 98.4201 55.9549 216.904 -234.855 98.1249 -19.862 29.3927 -89.8462 PRESSAVG: 7243000 -16.3174 -16.8265 -4.24266 -16.8265 14.2111 -5.13666 -4.24266 -5.13667 3.22706 GPRESSAVG: 7243000 -16.0712 -16.6934 -4.48593 -17.3276 14.0337 -5.674 -3.75995 -5.41747 3.09075 TIMING: 7243000 CPU: 19097.9, 0.00257038/step Wall: 19097.9, 0.00257038/step, 1.96848 hours remaining, 210.781250 MB of memory in use. ENERGY: 7243000 623.9191 1906.1983 1828.5458 99.9861 -212282.1450 17772.7421 0.0000 0.0000 34511.3458 -155539.4077 298.7674 -190050.7535 -155450.0199 299.0665 -189.3926 -152.2204 563615.2081 0.3736 0.3511 PRESSURE: 7244000 -245.872 37.0973 -50.4433 37.0981 140.115 12.5471 -50.443 12.5472 19.0613 GPRESSURE: 7244000 -202.972 20.7807 -80.1346 174.995 126.217 40.219 36.7135 2.35493 77.9414 PRESSAVG: 7244000 32.4427 -6.01805 9.20239 -6.01806 -18.3504 -11.8368 9.20236 -11.8368 -18.2265 GPRESSAVG: 7244000 32.338 -5.72403 9.38282 -6.20793 -18.4633 -11.9025 9.27073 -12.0194 -18.0595 TIMING: 7244000 CPU: 19100.4, 0.00256697/step Wall: 19100.4, 0.00256697/step, 1.96516 hours remaining, 210.781250 MB of memory in use. ENERGY: 7244000 607.8157 1837.6865 1856.1045 106.1318 -212710.1879 18050.1134 0.0000 0.0000 34520.3781 -155731.9581 298.8456 -190252.3361 -155638.0725 298.6557 -28.8986 0.3957 562439.4562 -1.3781 -1.3949 LDB: ============= START OF LOAD BALANCING ============== 19104.5 LDB: ============== END OF LOAD BALANCING =============== 19104.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19104.5 LDB: ============= START OF LOAD BALANCING ============== 19104.7 LDB: Largest compute 5785 load 0.022382 is 18.8% of average load 0.119052 LDB: Average compute 0.001352 is 1.1% of average load 0.119052 LDB: TIME 19104.7 LOAD: AVG 0.119052 MAX 0.171245 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 19104.7 LOAD: AVG 0.119052 MAX 0.171245 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.199 MB LDB: TIME 19104.7 LOAD: AVG 0.119052 MAX 0.171245 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19104.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19104.7 PRESSURE: 7245000 -117.678 -76.8434 -30.1109 -76.8437 -99.7209 157.814 -30.1109 157.813 -28.1527 GPRESSURE: 7245000 -92.7449 -103.508 11.2275 -31.2848 -92.1911 194.596 -42.0484 167.129 39.1866 PRESSAVG: 7245000 -13.9337 -12.6677 24.7674 -12.6677 34.9798 16.2346 24.7674 16.2345 -18.1929 GPRESSAVG: 7245000 -14.086 -12.7696 25.2637 -12.4381 35.2639 16.5218 24.237 16.866 -18.1014 TIMING: 7245000 CPU: 19103, 0.0025797/step Wall: 19103, 0.0025797/step, 1.97419 hours remaining, 211.535156 MB of memory in use. ENERGY: 7245000 601.2564 1873.3217 1829.9795 95.2571 -212327.8821 17753.0292 0.0000 0.0000 34423.1490 -155751.8891 298.0038 -190175.0380 -155664.8235 299.2791 -81.8505 -48.5831 561416.5569 0.9511 1.0255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7245000 WRITING COORDINATES TO RESTART FILE AT STEP 7245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7246000 71.3857 30.3405 -30.7317 30.3402 -0.114927 -13.8964 -30.7314 -13.8969 38.165 GPRESSURE: 7246000 56.1133 33.2429 -3.87597 127.701 16.51 -46.0944 36.0864 33.6764 154.401 PRESSAVG: 7246000 5.9216 1.31481 25.2829 1.31481 4.08422 9.67964 25.2829 9.67965 9.03853 GPRESSAVG: 7246000 5.63921 1.26102 24.8644 1.47008 4.26785 9.439 25.5703 9.19503 9.20082 TIMING: 7246000 CPU: 19105.6, 0.00258474/step Wall: 19105.6, 0.00258474/step, 1.97732 hours remaining, 211.535156 MB of memory in use. ENERGY: 7246000 645.6263 1878.2552 1779.5039 103.6146 -212849.2569 18189.6012 0.0000 0.0000 34632.8330 -155619.8226 299.8191 -190252.6556 -155533.4508 299.2770 36.4786 75.6747 561892.7066 6.3481 6.3693 PRESSURE: 7247000 -210.668 -320.306 -90.125 -320.306 -210.189 -16.389 -90.1257 -16.3879 -183.288 GPRESSURE: 7247000 -168.142 -374.398 -130.049 -244.143 -198.98 -53.207 -146.626 -12.6918 -141.594 PRESSAVG: 7247000 -44.3836 3.42145 -9.72635 3.42142 13.8073 -30.3166 -9.72637 -30.3166 42.096 GPRESSAVG: 7247000 -43.9827 3.16153 -9.48564 3.29068 13.528 -30.2586 -9.95713 -29.8414 42.1441 TIMING: 7247000 CPU: 19108.2, 0.00256646/step Wall: 19108.2, 0.00256646/step, 1.96263 hours remaining, 211.535156 MB of memory in use. ENERGY: 7247000 649.1807 1872.2459 1828.5879 119.0103 -212732.7724 17870.0004 0.0000 0.0000 34843.9654 -155549.7818 301.6469 -190393.7471 -155454.9427 299.3450 -201.3815 -169.5719 563547.4053 3.8399 3.8964 PRESSURE: 7248000 -99.5657 86.3094 86.5894 86.3098 11.0286 -95.2137 86.5895 -95.2138 -219.795 GPRESSURE: 7248000 -65.9386 37.3095 65.8807 92.3853 1.53122 -5.33273 69.201 -101.694 -145.166 PRESSAVG: 7248000 -17.7355 1.42588 12.5886 1.42585 1.17514 22.4973 12.5886 22.4973 -0.988486 GPRESSAVG: 7248000 -17.5622 1.68377 12.6776 1.5542 1.11072 22.7397 12.8941 22.5387 -0.949003 TIMING: 7248000 CPU: 19110.7, 0.00257102/step Wall: 19110.7, 0.00257102/step, 1.96541 hours remaining, 211.535156 MB of memory in use. ENERGY: 7248000 624.5400 1900.6305 1840.1148 107.4163 -212393.7937 18011.5699 0.0000 0.0000 34462.2076 -155447.3147 298.3420 -189909.5223 -155355.0910 299.7094 -102.7774 -69.8579 564561.8519 -5.8496 -5.8002 LDB: ============= START OF LOAD BALANCING ============== 19114.8 LDB: ============== END OF LOAD BALANCING =============== 19114.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19114.8 LDB: ============= START OF LOAD BALANCING ============== 19115 LDB: Largest compute 5785 load 0.022185 is 18.6% of average load 0.119182 LDB: Average compute 0.001348 is 1.1% of average load 0.119182 LDB: TIME 19115 LOAD: AVG 0.119182 MAX 0.171113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.125 MB LDB: TIME 19115 LOAD: AVG 0.119182 MAX 0.171113 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: TIME 19115 LOAD: AVG 0.119182 MAX 0.171113 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19115 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19115 PRESSURE: 7249000 -303.992 -88.8223 -119.363 -88.8216 63.0406 -44.4162 -119.362 -44.415 -213.731 GPRESSURE: 7249000 -274.385 -72.1926 -110.954 -92.6289 89.2104 -34.0822 -85.6072 -24.757 -169.309 PRESSAVG: 7249000 -47.7595 19.3492 -17.3989 19.3492 39.4213 -15.1695 -17.3989 -15.1695 9.96525 GPRESSAVG: 7249000 -47.8416 18.9046 -16.9035 19.5825 39.8236 -15.1134 -17.8574 -15.1965 9.55101 TIMING: 7249000 CPU: 19113.3, 0.00258649/step Wall: 19113.3, 0.00258649/step, 1.97651 hours remaining, 211.347656 MB of memory in use. ENERGY: 7249000 644.7499 1885.6510 1848.6502 121.0867 -212440.4582 17987.8922 0.0000 0.0000 34525.2387 -155427.1895 298.8876 -189952.4283 -155329.6647 300.1174 -151.5607 -118.1611 563412.3043 0.5423 0.5110 PRESSURE: 7250000 -11.2772 89.9013 -41.0182 89.9012 -72.7639 -100.177 -41.0189 -100.177 50.0397 GPRESSURE: 7250000 31.2008 132.769 42.6059 59.8401 -31.7186 -130.472 6.37997 -78.9491 54.1915 PRESSAVG: 7250000 -20.3153 37.1187 -8.24667 37.1187 -0.498362 -6.0757 -8.24672 -6.07571 23.661 GPRESSAVG: 7250000 -20.2005 37.6132 -8.49149 37.102 -0.693136 -6.28276 -8.03746 -6.07423 23.7328 TIMING: 7250000 CPU: 19115.9, 0.00257051/step Wall: 19115.9, 0.00257051/step, 1.96358 hours remaining, 211.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7250000 610.3161 1897.3002 1835.2523 115.4531 -212932.1659 18072.3610 0.0000 0.0000 34600.6073 -155800.8760 299.5401 -190401.4833 -155707.7810 299.4711 -11.3338 17.8912 561565.9328 0.9491 0.9464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7250000 WRITING COORDINATES TO RESTART FILE AT STEP 7250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7251000 96.4606 1.57055 85.5454 1.57146 61.4075 -167.176 85.546 -167.176 218.559 GPRESSURE: 7251000 116.579 -82.9282 74.2507 25.7459 111.138 -185.838 49.5929 -157.363 245.299 PRESSAVG: 7251000 -30.423 -5.37692 8.16872 -5.37691 3.19812 6.79527 8.16873 6.79525 33.4065 GPRESSAVG: 7251000 -30.3674 -5.68518 8.48032 -5.5602 3.1733 7.14865 8.12962 6.77585 33.2173 TIMING: 7251000 CPU: 19118.5, 0.00257666/step Wall: 19118.5, 0.00257666/step, 1.96757 hours remaining, 211.550781 MB of memory in use. ENERGY: 7251000 634.3838 1935.8769 1813.4548 95.1159 -213169.1361 18257.0255 0.0000 0.0000 34497.5335 -155935.7457 298.6478 -190433.2792 -155850.3709 298.9462 125.4758 157.6718 561918.5875 2.0605 2.0077 PRESSURE: 7252000 -20.862 37.1437 145.475 37.145 177.846 3.18302 145.474 3.18384 181.492 GPRESSURE: 7252000 11.0797 0.924186 139.906 -93.9538 217.248 86.1627 159.834 -36.7139 200.85 PRESSAVG: 7252000 -7.01201 2.31747 5.41748 2.31751 -3.57299 12.3727 5.4175 12.3726 27.1268 GPRESSAVG: 7252000 -6.83032 2.20335 5.18238 1.88233 -3.59107 12.588 5.42172 12.3775 27.0789 TIMING: 7252000 CPU: 19121, 0.00255707/step Wall: 19121, 0.00255707/step, 1.9519 hours remaining, 211.550781 MB of memory in use. ENERGY: 7252000 606.8523 1868.1841 1804.5063 119.1521 -213261.2672 18299.9020 0.0000 0.0000 34416.9228 -156145.7476 297.9499 -190562.6704 -156056.1934 298.7077 112.8253 143.0590 560226.3318 5.5139 5.5525 LDB: ============= START OF LOAD BALANCING ============== 19125 LDB: ============== END OF LOAD BALANCING =============== 19125 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19125 LDB: ============= START OF LOAD BALANCING ============== 19125.3 LDB: Largest compute 5785 load 0.022838 is 19.2% of average load 0.119135 LDB: Average compute 0.001353 is 1.1% of average load 0.119135 LDB: TIME 19125.3 LOAD: AVG 0.119135 MAX 0.170967 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 19125.3 LOAD: AVG 0.119135 MAX 0.170967 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 19125.3 LOAD: AVG 0.119135 MAX 0.170967 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19125.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19125.3 PRESSURE: 7253000 -79.5951 14.4799 67.1691 14.4807 187.735 32.9711 67.1689 32.9723 -4.66827 GPRESSURE: 7253000 -20.8482 -27.3844 39.5274 13.3501 185.86 27.4489 89.8621 5.1216 27.3808 PRESSAVG: 7253000 -4.33692 -6.96879 -8.679 -6.9688 5.58079 10.8299 -8.679 10.8299 -14.564 GPRESSAVG: 7253000 -4.48632 -6.70603 -8.90312 -6.7023 5.65431 10.5073 -8.64416 10.9631 -14.4791 TIMING: 7253000 CPU: 19123.6, 0.00257808/step Wall: 19123.6, 0.00257808/step, 1.96721 hours remaining, 210.835938 MB of memory in use. ENERGY: 7253000 669.6219 1908.0104 1812.5533 116.3093 -212779.0953 18130.7505 0.0000 0.0000 34240.6532 -155901.1966 296.4240 -190141.8498 -155814.4047 298.0621 34.4905 64.1308 561260.0241 -4.4401 -4.4370 PRESSURE: 7254000 -151.209 221.343 -5.72259 221.344 -245.037 -95.4751 -5.72277 -95.4746 -252.77 GPRESSURE: 7254000 -125.657 209.256 -68.4175 181.264 -228.535 -135.526 98.6296 -133.667 -195.85 PRESSAVG: 7254000 6.75034 17.2954 -16.2473 17.2954 -12.6499 -3.87648 -16.2474 -3.87651 -8.64694 GPRESSAVG: 7254000 7.07102 17.3456 -16.1922 16.8831 -12.8238 -3.85224 -15.6183 -3.84869 -8.52625 TIMING: 7254000 CPU: 19126.2, 0.00256705/step Wall: 19126.2, 0.00256705/step, 1.95809 hours remaining, 210.835938 MB of memory in use. ENERGY: 7254000 617.3722 1889.1071 1799.6694 111.1547 -212256.0294 17643.1563 0.0000 0.0000 34434.7112 -155760.8584 298.1039 -190195.5697 -155666.2762 298.8939 -216.3385 -183.3476 562755.1724 -4.8488 -4.7597 PRESSURE: 7255000 -6.30844 3.56708 41.9107 3.56709 121.034 -74.8391 41.9114 -74.8365 -160.902 GPRESSURE: 7255000 39.4465 64.0971 22.6181 25.6192 135.705 -63.1852 82.1307 -78.5921 -117.256 PRESSAVG: 7255000 12.137 10.5039 12.1226 10.5039 29.0569 13.505 12.1227 13.505 -26.3838 GPRESSAVG: 7255000 12.0208 10.1376 12.1431 10.6516 29.2278 13.3895 11.3161 13.5648 -26.453 TIMING: 7255000 CPU: 19128.7, 0.00256143/step Wall: 19128.7, 0.00256143/step, 1.95309 hours remaining, 210.835938 MB of memory in use. ENERGY: 7255000 631.0674 1838.6476 1828.3423 105.2416 -212485.8209 18122.2123 0.0000 0.0000 34495.9817 -155464.3279 298.6344 -189960.3097 -155367.1674 299.1303 -15.3921 19.2984 562927.9637 4.9367 4.9318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7255000 WRITING COORDINATES TO RESTART FILE AT STEP 7255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7256000 111.2 148.727 111.596 148.727 -124.143 -200.616 111.596 -200.618 123.418 GPRESSURE: 7256000 172.802 97.8561 66.6354 135.871 -86.234 -244.985 84.5179 -170.796 117.702 PRESSAVG: 7256000 -14.9945 -13.4959 1.50684 -13.4959 30.0971 -14.3579 1.50685 -14.3579 -29.9717 GPRESSAVG: 7256000 -15.0721 -13.7478 1.12401 -13.4132 29.9661 -14.0819 1.99471 -14.3203 -29.7062 TIMING: 7256000 CPU: 19131.4, 0.00268146/step Wall: 19131.4, 0.00268146/step, 2.04387 hours remaining, 210.835938 MB of memory in use. ENERGY: 7256000 633.0403 1959.8184 1837.6856 112.7194 -212714.3692 18039.8665 0.0000 0.0000 34260.3047 -155870.9344 296.5941 -190131.2391 -155787.2277 299.0396 36.8249 68.0900 560242.6413 -4.9564 -4.9374 LDB: ============= START OF LOAD BALANCING ============== 19135.4 LDB: ============== END OF LOAD BALANCING =============== 19135.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19135.4 LDB: ============= START OF LOAD BALANCING ============== 19135.7 LDB: Largest compute 5785 load 0.021802 is 18.3% of average load 0.119091 LDB: Average compute 0.001343 is 1.1% of average load 0.119091 LDB: TIME 19135.7 LOAD: AVG 0.119091 MAX 0.169883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19135.7 LOAD: AVG 0.119091 MAX 0.169883 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 19135.7 LOAD: AVG 0.119091 MAX 0.169883 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: ============== END OF LOAD BALANCING =============== 19135.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19135.7 PRESSURE: 7257000 8.04235 -100.232 3.28864 -100.231 -242.988 93.6133 3.28953 93.6147 -189.011 GPRESSURE: 7257000 39.448 -99.1713 28.158 -138.357 -207.754 35.4191 -25.9446 170.433 -150.785 PRESSAVG: 7257000 25.478 -8.27976 18.0759 -8.27979 -27.0672 -32.2605 18.0759 -32.2606 17.2249 GPRESSAVG: 7257000 25.6188 -8.03724 18.5979 -9.00596 -26.829 -32.7008 17.7106 -32.4018 16.8239 TIMING: 7257000 CPU: 19134, 0.00257856/step Wall: 19134, 0.00257856/step, 1.96472 hours remaining, 212.117188 MB of memory in use. ENERGY: 7257000 635.1831 1906.7101 1835.1994 103.8226 -213156.6780 18156.3004 0.0000 0.0000 34605.9766 -155913.4857 299.5866 -190519.4623 -155819.9092 298.5856 -141.3188 -106.3640 562342.2538 5.2119 5.2046 PRESSURE: 7258000 57.3396 33.0612 88.1634 33.0613 -184.504 -213.94 88.163 -213.94 92.5208 GPRESSURE: 7258000 162.33 37.3107 77.8955 125.703 -138.567 -284.452 68.3916 -247.043 41.8439 PRESSAVG: 7258000 7.72608 0.199057 -4.71683 0.199081 2.62488 21.8085 -4.71688 21.8085 3.92833 GPRESSAVG: 7258000 7.7644 0.050519 -5.08332 0.131824 2.2613 21.4578 -4.43898 22.0345 4.01683 TIMING: 7258000 CPU: 19136.6, 0.00256405/step Wall: 19136.6, 0.00256405/step, 1.95295 hours remaining, 212.320312 MB of memory in use. ENERGY: 7258000 650.4672 1873.7352 1851.5529 104.7753 -213318.7630 18375.2160 0.0000 0.0000 34625.5958 -155837.4206 299.7564 -190463.0163 -155746.1761 298.9102 -11.5477 21.8688 562795.8705 4.7598 4.6808 PRESSURE: 7259000 -207.338 -48.6069 -106.509 -48.607 33.3126 -21.9455 -106.509 -21.9455 -130.279 GPRESSURE: 7259000 -177.141 -142.545 -44.7921 64.5887 69.0442 -87.9669 -89.711 35.1779 -115.684 PRESSAVG: 7259000 -16.2049 -14.7483 1.20881 -14.7483 9.26513 6.39395 1.20882 6.39394 3.44998 GPRESSAVG: 7259000 -15.9698 -14.9576 1.71632 -14.4697 9.55791 6.79096 0.603013 6.61843 3.22151 TIMING: 7259000 CPU: 19139.1, 0.00255978/step Wall: 19139.1, 0.00255978/step, 1.94899 hours remaining, 212.320312 MB of memory in use. ENERGY: 7259000 673.2872 1932.8901 1828.2037 99.2011 -213197.1657 18264.6408 0.0000 0.0000 34369.2514 -156029.6914 297.5372 -190398.9428 -155935.4624 298.7574 -101.4346 -74.5936 562050.9021 -1.1632 -1.0634 PRESSURE: 7260000 96.0078 -64.2309 -16.5102 -64.2294 -92.67 -64.6724 -16.5099 -64.6715 -16.5661 GPRESSURE: 7260000 139.723 -6.48223 -78.3186 -71.0036 -39.4615 -95.7922 98.0571 4.89833 -2.41998 PRESSAVG: 7260000 -4.74702 -10.8242 19.565 -10.8242 -8.52998 -12.2136 19.565 -12.2136 16.4675 GPRESSAVG: 7260000 -5.23684 -10.5307 19.1968 -11.1046 -8.55839 -12.3663 19.6164 -12.1176 16.8433 TIMING: 7260000 CPU: 19141.7, 0.00257317/step Wall: 19141.7, 0.00257317/step, 1.95847 hours remaining, 212.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7260000 634.0080 1932.0034 1836.0138 99.2816 -212852.7600 18147.7450 0.0000 0.0000 34260.7038 -155943.0044 296.5975 -190203.7082 -155848.7223 298.3994 -4.4094 32.6139 560510.4808 1.0635 1.0160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7260000 WRITING COORDINATES TO RESTART FILE AT STEP 7260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19145.7 LDB: ============== END OF LOAD BALANCING =============== 19145.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19145.7 LDB: ============= START OF LOAD BALANCING ============== 19146 LDB: Largest compute 5785 load 0.022552 is 18.9% of average load 0.119208 LDB: Average compute 0.001352 is 1.1% of average load 0.119208 LDB: TIME 19146 LOAD: AVG 0.119208 MAX 0.172067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.57 MB LDB: TIME 19146 LOAD: AVG 0.119208 MAX 0.172067 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: TIME 19146 LOAD: AVG 0.119208 MAX 0.172067 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: ============== END OF LOAD BALANCING =============== 19146 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19146 PRESSURE: 7261000 320.059 -61.6753 -20.2312 -61.6754 107.627 -38.7341 -20.2317 -38.7337 -65.7409 GPRESSURE: 7261000 351.249 -61.1178 -85.5937 -188.776 134.716 -1.76708 6.99355 -46.9412 -27.9923 PRESSAVG: 7261000 -27.98 -23.7572 3.69758 -23.7573 -15.3263 9.87837 3.69758 9.87841 28.3458 GPRESSAVG: 7261000 -27.6848 -23.6606 3.42625 -23.8109 -15.4505 9.59712 3.78672 9.796 28.2786 TIMING: 7261000 CPU: 19144.3, 0.00260595/step Wall: 19144.3, 0.00260595/step, 1.98269 hours remaining, 210.066406 MB of memory in use. ENERGY: 7261000 632.4908 1870.0688 1828.0839 96.7545 -213470.6827 18420.8206 0.0000 0.0000 34632.6855 -155989.7787 299.8178 -190622.4642 -155889.5018 298.7486 120.6482 152.6577 561559.8148 -4.9868 -4.9522 PRESSURE: 7262000 16.0095 -90.3833 39.7601 -90.3827 -96.6051 141.031 39.7613 141.029 -42.3543 GPRESSURE: 7262000 -17.7335 -102.902 29.2839 41.6769 -55.4192 278.292 -11.2071 121.906 60.9351 PRESSAVG: 7262000 3.40555 17.6744 2.36523 17.6744 14.7727 -32.8537 2.36523 -32.8537 -6.64703 GPRESSAVG: 7262000 3.15993 17.2452 2.22368 18.0753 14.6879 -32.4942 2.57657 -32.5973 -6.36915 TIMING: 7262000 CPU: 19146.9, 0.00257224/step Wall: 19146.9, 0.00257224/step, 1.95633 hours remaining, 210.066406 MB of memory in use. ENERGY: 7262000 627.8228 1872.5171 1836.3247 97.8870 -212391.4414 17922.3993 0.0000 0.0000 34299.2321 -155735.2584 296.9311 -190034.4905 -155646.4662 298.8473 -40.9833 -4.0725 561424.6970 3.8438 3.8262 PRESSURE: 7263000 114.911 151.53 -68.1458 151.531 -101.525 58.6989 -68.1466 58.6981 186.273 GPRESSURE: 7263000 175.148 49.9092 -103.552 215.463 -72.8763 136.133 -96.3091 51.2604 201.05 PRESSAVG: 7263000 -10.8391 7.89258 22.6512 7.89259 10.9177 -0.648089 22.6512 -0.648067 -9.20403 GPRESSAVG: 7263000 -10.3131 8.32749 22.8442 7.11997 11.1177 -0.29039 22.3645 -0.774768 -9.70719 TIMING: 7263000 CPU: 19149.4, 0.00256745/step Wall: 19149.4, 0.00256745/step, 1.95197 hours remaining, 210.066406 MB of memory in use. ENERGY: 7263000 631.1227 1878.5585 1824.6301 90.0812 -213023.8580 18201.6938 0.0000 0.0000 34708.3861 -155689.3857 300.4732 -190397.7717 -155597.1632 299.3609 66.5529 101.1070 562320.6705 -3.0418 -2.9675 PRESSURE: 7264000 105.055 145.993 -64.8517 145.995 -235.757 -91.5607 -64.8514 -91.5617 50.7642 GPRESSURE: 7264000 120.93 150.833 -182.87 53.2774 -192.412 -182.381 17.8816 -64.8313 100.84 PRESSAVG: 7264000 31.0504 19.5872 9.6615 19.5872 -8.72039 10.4195 9.66153 10.4196 -21.7917 GPRESSAVG: 7264000 30.6556 19.5117 9.62962 20.0158 -8.78658 10.4395 9.54684 10.2426 -21.4481 TIMING: 7264000 CPU: 19152, 0.00257468/step Wall: 19152, 0.00257468/step, 1.95675 hours remaining, 210.066406 MB of memory in use. ENERGY: 7264000 646.4784 1919.1965 1816.7785 113.8370 -212798.4598 18062.9697 0.0000 0.0000 34686.8581 -155552.3415 300.2868 -190239.1996 -155452.7014 299.0837 -26.6457 9.7859 562002.3790 0.1794 0.1403 LDB: ============= START OF LOAD BALANCING ============== 19156 LDB: ============== END OF LOAD BALANCING =============== 19156 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19156 LDB: ============= START OF LOAD BALANCING ============== 19156.3 LDB: Largest compute 5785 load 0.022494 is 18.9% of average load 0.119174 LDB: Average compute 0.001357 is 1.1% of average load 0.119174 LDB: TIME 19156.3 LOAD: AVG 0.119174 MAX 0.171063 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19156.3 LOAD: AVG 0.119174 MAX 0.171063 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 19156.3 LOAD: AVG 0.119174 MAX 0.171063 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 19156.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19156.3 PRESSURE: 7265000 -191.633 77.4272 -128.105 77.4276 -227.962 -77.0874 -128.105 -77.0873 -281.56 GPRESSURE: 7265000 -135.234 159.081 -77.1936 26.5846 -188.302 -33.0749 -152.591 -163.119 -273.887 PRESSAVG: 7265000 15.9791 15.0008 8.98724 15.0008 8.60061 -7.08716 8.98724 -7.08716 -21.2128 GPRESSAVG: 7265000 15.9274 14.851 9.05405 15.2144 8.56492 -7.25595 9.02496 -7.0401 -21.1864 TIMING: 7265000 CPU: 19154.6, 0.00258231/step Wall: 19154.6, 0.00258231/step, 1.96184 hours remaining, 210.703125 MB of memory in use. ENERGY: 7265000 657.3403 1895.8787 1841.7342 92.9516 -212593.8928 17820.6645 0.0000 0.0000 34577.7854 -155707.5381 299.3425 -190285.3235 -155614.5282 299.3959 -233.7182 -199.1413 562405.9516 1.1223 1.1020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7265000 WRITING COORDINATES TO RESTART FILE AT STEP 7265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7266000 -11.9557 -122.886 27.5597 -122.887 -118.575 -43.7293 27.5587 -43.7303 127.25 GPRESSURE: 7266000 88.4434 -181.929 69.6689 -91.6089 -140.24 -85.8423 -119.961 71.5835 159.039 PRESSAVG: 7266000 2.42579 0.889131 -32.0231 0.889164 -27.8932 -19.3386 -32.0231 -19.3386 41.9773 GPRESSAVG: 7266000 2.48736 1.06754 -32.1462 0.645921 -28.1163 -19.2644 -31.9034 -18.6938 42.0331 TIMING: 7266000 CPU: 19157.2, 0.00258422/step Wall: 19157.2, 0.00258422/step, 1.96257 hours remaining, 210.906250 MB of memory in use. ENERGY: 7266000 620.4743 1916.7893 1833.1502 107.4037 -212626.4347 18022.0306 0.0000 0.0000 34446.9186 -155679.6680 298.2096 -190126.5866 -155591.7302 299.4662 -1.0935 35.7474 562501.0038 5.5033 5.4681 PRESSURE: 7267000 29.0539 195.712 -22.0656 195.713 -26.3918 108.035 -22.0651 108.036 -48.2589 GPRESSURE: 7267000 10.3122 203.075 24.2432 181.48 13.4555 43.2375 -78.9156 106.033 11.6359 PRESSAVG: 7267000 -17.8051 10.0678 -3.14959 10.0678 2.19576 4.7728 -3.1496 4.77277 18.3397 GPRESSAVG: 7267000 -18.0513 10.0194 -2.97215 10.292 2.09237 4.67352 -3.12553 4.74291 18.5371 TIMING: 7267000 CPU: 19159.7, 0.00257107/step Wall: 19159.7, 0.00257107/step, 1.95187 hours remaining, 210.906250 MB of memory in use. ENERGY: 7267000 619.1320 1939.2078 1816.7892 99.2827 -212478.6042 17911.0337 0.0000 0.0000 34469.0327 -155624.1260 298.4011 -190093.1587 -155530.8386 298.9500 -15.1989 11.8012 562446.6199 0.9101 0.8594 PRESSURE: 7268000 -63.0743 -52.6616 -101.272 -52.6615 -50.4319 -50.9054 -101.271 -50.9049 -94.5272 GPRESSURE: 7268000 -29.9013 -69.3711 -197.355 -37.477 -51.8811 -19.8605 -37.2734 -88.94 -21.7059 PRESSAVG: 7268000 4.93093 8.55782 6.40574 8.55782 30.3975 -20.6029 6.40571 -20.6029 -36.2025 GPRESSAVG: 7268000 5.19658 8.27516 5.82137 8.35843 30.3454 -21.0321 6.64241 -20.5103 -36.5356 TIMING: 7268000 CPU: 19162.3, 0.00256892/step Wall: 19162.3, 0.00256892/step, 1.94953 hours remaining, 210.906250 MB of memory in use. ENERGY: 7268000 694.1620 1997.0300 1800.0113 99.7920 -212525.5355 17987.7879 0.0000 0.0000 34451.6861 -155495.0662 298.2509 -189946.7523 -155398.1008 299.9517 -69.3445 -34.4961 562840.5030 -0.2914 -0.3312 LDB: ============= START OF LOAD BALANCING ============== 19166.3 LDB: ============== END OF LOAD BALANCING =============== 19166.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19166.3 LDB: ============= START OF LOAD BALANCING ============== 19166.6 LDB: Largest compute 5785 load 0.023984 is 20.1% of average load 0.119085 LDB: Average compute 0.001349 is 1.1% of average load 0.119085 LDB: TIME 19166.6 LOAD: AVG 0.119085 MAX 0.170821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.676 MB LDB: TIME 19166.6 LOAD: AVG 0.119085 MAX 0.170821 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.879 MB LDB: TIME 19166.6 LOAD: AVG 0.119085 MAX 0.170821 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19166.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19166.6 PRESSURE: 7269000 229.982 63.6721 -186.145 63.6733 108.307 202.412 -186.146 202.412 180.826 GPRESSURE: 7269000 288.821 -16.0572 -273.266 12.7593 131.087 262.79 -82.9409 179.518 195.507 PRESSAVG: 7269000 6.88668 -3.89997 -36.7513 -3.89999 -2.96189 19.3789 -36.7513 19.3789 -4.78574 GPRESSAVG: 7269000 6.57259 -4.19702 -36.5079 -3.39098 -2.64995 19.9675 -36.7155 18.924 -4.74364 TIMING: 7269000 CPU: 19164.9, 0.00258311/step Wall: 19164.9, 0.00258311/step, 1.95957 hours remaining, 211.089844 MB of memory in use. ENERGY: 7269000 668.7580 1888.0686 1812.0313 103.3477 -213529.8541 18595.7969 0.0000 0.0000 34569.9913 -155891.8603 299.2751 -190461.8516 -155799.4841 299.6674 173.0385 205.1382 561630.7943 -0.2870 -0.2737 PRESSURE: 7270000 -9.27086 175.933 -0.977845 175.931 -130.773 22.6861 -0.977036 22.6858 -124.883 GPRESSURE: 7270000 -3.38995 165.595 5.82502 90.3536 -96.7683 -3.67751 -61.0038 26.8442 -53.7614 PRESSAVG: 7270000 64.1112 14.4298 -28.3106 14.4298 -34.9335 -19.386 -28.3106 -19.386 -37.2806 GPRESSAVG: 7270000 64.5385 15.0557 -28.5465 14.1494 -35.0245 -19.6688 -28.5213 -19.4453 -37.5492 TIMING: 7270000 CPU: 19167.5, 0.00256443/step Wall: 19167.5, 0.00256443/step, 1.94469 hours remaining, 211.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7270000 694.6391 1843.2094 1885.0391 118.3126 -212623.0487 17917.2116 0.0000 0.0000 34355.1874 -155809.4494 297.4155 -190164.6368 -155722.1757 298.8860 -88.3090 -51.3065 562332.3601 -2.7010 -2.6784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7270000 WRITING COORDINATES TO RESTART FILE AT STEP 7270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7271000 -171.086 161.166 -65.7677 161.166 9.6591 -39.8417 -65.7681 -39.8418 -194.058 GPRESSURE: 7271000 -107.857 197.766 -48.2938 106.761 14.3737 -133.71 -73.6267 -13.0553 -173.42 PRESSAVG: 7271000 -6.01398 1.5663 -1.46414 1.56626 0.594643 -21.4979 -1.46414 -21.498 2.10485 GPRESSAVG: 7271000 -6.19637 1.40316 -1.03252 1.39858 0.652683 -21.3782 -1.78043 -21.2448 2.52939 TIMING: 7271000 CPU: 19170.1, 0.00267618/step Wall: 19170.1, 0.00267618/step, 2.02869 hours remaining, 211.292969 MB of memory in use. ENERGY: 7271000 660.4176 1871.9116 1833.2248 125.7832 -212895.9719 18058.6753 0.0000 0.0000 34467.4270 -155878.5322 298.3872 -190345.9592 -155785.3120 299.4724 -118.4948 -88.9678 562029.6722 -1.1048 -1.0048 PRESSURE: 7272000 83.592 131.804 69.9563 131.804 24.6786 -152.678 69.957 -152.679 183.246 GPRESSURE: 7272000 98.6909 133.326 103.994 47.5799 52.0261 -130.45 81.1801 -190.284 236.942 PRESSAVG: 7272000 -24.8492 3.14592 -26.5826 3.14592 -7.97408 2.20119 -26.5825 2.20114 43.8696 GPRESSAVG: 7272000 -25.0757 2.53883 -26.4057 3.66587 -7.9212 2.12262 -26.5643 2.58113 43.8354 TIMING: 7272000 CPU: 19172.7, 0.00256991/step Wall: 19172.7, 0.00256991/step, 1.94742 hours remaining, 211.292969 MB of memory in use. ENERGY: 7272000 642.5040 1912.1427 1857.0388 113.0351 -213125.4516 18435.9641 0.0000 0.0000 34402.5404 -155762.2265 297.8254 -190164.7669 -155661.9037 299.3661 97.1722 129.2196 561280.0657 3.6821 3.6128 LDB: ============= START OF LOAD BALANCING ============== 19176.7 LDB: ============== END OF LOAD BALANCING =============== 19176.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19176.7 LDB: ============= START OF LOAD BALANCING ============== 19177 LDB: Largest compute 5785 load 0.021793 is 18.3% of average load 0.119130 LDB: Average compute 0.001349 is 1.1% of average load 0.119130 LDB: TIME 19177 LOAD: AVG 0.11913 MAX 0.170294 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 19177 LOAD: AVG 0.11913 MAX 0.170294 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 19177 LOAD: AVG 0.11913 MAX 0.170294 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: ============== END OF LOAD BALANCING =============== 19177 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19177 PRESSURE: 7273000 57.1131 57.0698 -109.985 57.0702 -62.4668 -36.2737 -109.984 -36.2737 -332.709 GPRESSURE: 7273000 57.1426 43.7213 -73.7302 34.9875 36.0619 -53.3692 -68.2759 -20.8104 -321.685 PRESSAVG: 7273000 18.233 -2.5404 -29.5098 -2.54044 -3.89757 -2.2556 -29.5098 -2.25556 -12.6043 GPRESSAVG: 7273000 18.2056 -2.14874 -29.3284 -2.77275 -3.78204 -2.14968 -29.4847 -2.40514 -12.7106 TIMING: 7273000 CPU: 19175.3, 0.00258267/step Wall: 19175.3, 0.00258267/step, 1.95637 hours remaining, 210.824219 MB of memory in use. ENERGY: 7273000 664.5586 1933.4399 1842.3831 103.8913 -213050.2376 18118.6897 0.0000 0.0000 34556.0135 -155831.2613 299.1541 -190387.2749 -155733.3970 299.1448 -112.6876 -76.1600 561971.0553 0.5770 0.5710 PRESSURE: 7274000 -218.862 -202.468 -117.211 -202.468 -48.288 -186.843 -117.212 -186.843 -113.7 GPRESSURE: 7274000 -195.953 -175.035 -112.126 -279.103 9.45147 -174.297 -176.642 -149.881 -94.2706 PRESSAVG: 7274000 4.14094 10.7331 7.26008 10.7331 16.3189 10.7558 7.26015 10.7559 -7.83178 GPRESSAVG: 7274000 4.21271 10.6072 6.87587 10.3271 16.3112 10.9377 7.86191 10.9123 -7.78042 TIMING: 7274000 CPU: 19177.9, 0.00257527/step Wall: 19177.9, 0.00257527/step, 1.95005 hours remaining, 210.824219 MB of memory in use. ENERGY: 7274000 649.6508 1900.1744 1830.7619 99.1195 -212546.8528 17903.1047 0.0000 0.0000 34470.2149 -155693.8266 298.4113 -190164.0415 -155603.6301 299.1729 -126.9500 -93.5908 561205.4584 4.2094 4.2478 PRESSURE: 7275000 -236.336 112.388 -4.7283 112.388 -201.86 191.662 -4.72865 191.662 179.613 GPRESSURE: 7275000 -166.329 108.676 -90.8993 74.7779 -153.156 189.663 55.1791 222.447 170.55 PRESSAVG: 7275000 14.296 -5.41194 -3.72005 -5.41193 -47.4908 -6.08567 -3.72003 -6.08566 27.1164 GPRESSAVG: 7275000 14.2211 -5.24812 -3.99877 -4.96658 -47.3739 -6.34686 -4.35482 -5.57885 27.2956 TIMING: 7275000 CPU: 19180.4, 0.00257937/step Wall: 19180.4, 0.00257937/step, 1.95244 hours remaining, 210.824219 MB of memory in use. ENERGY: 7275000 653.6269 1848.4445 1831.9499 108.9051 -213027.7622 18253.5924 0.0000 0.0000 34645.4268 -155685.8166 299.9281 -190331.2435 -155586.8222 299.5581 -86.1944 -49.6452 562618.8506 -2.0262 -1.9524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7275000 WRITING COORDINATES TO RESTART FILE AT STEP 7275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7276000 -46.9942 90.4105 59.4854 90.4098 34.6631 -59.4325 59.4864 -59.4336 -145.477 GPRESSURE: 7276000 -7.81726 54.9445 -13.9895 31.4803 87.8895 29.2608 32.4126 2.78239 -131.334 PRESSAVG: 7276000 2.34514 -13.9957 3.02851 -13.9957 0.766164 -22.167 3.02851 -22.167 5.97572 GPRESSAVG: 7276000 2.4643 -13.9731 3.45592 -14.2571 0.668245 -21.5835 2.86269 -22.3941 6.02293 TIMING: 7276000 CPU: 19183, 0.00258608/step Wall: 19183, 0.00258608/step, 1.9568 hours remaining, 210.824219 MB of memory in use. ENERGY: 7276000 641.7698 1883.2326 1837.3593 118.3895 -212891.4991 18021.3158 0.0000 0.0000 34575.5439 -155813.8882 299.3231 -190389.4321 -155708.1368 299.6401 -52.6028 -17.0871 562144.2850 3.0290 3.0518 LDB: ============= START OF LOAD BALANCING ============== 19187.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19187.1 LDB: =============== DONE WITH MIGRATION ================ 19187.1 LDB: ============= START OF LOAD BALANCING ============== 19187.3 LDB: Largest compute 5785 load 0.022029 is 18.5% of average load 0.119099 LDB: Average compute 0.001353 is 1.1% of average load 0.119099 LDB: TIME 19187.3 LOAD: AVG 0.119099 MAX 0.169925 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.133 MB LDB: TIME 19187.3 LOAD: AVG 0.119099 MAX 0.169925 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: TIME 19187.3 LOAD: AVG 0.119099 MAX 0.169925 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: ============== END OF LOAD BALANCING =============== 19187.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19187.3 PRESSURE: 7277000 -234.059 -11.0829 41.6517 -11.0835 -68.5124 98.0341 41.6509 98.0355 -426.652 GPRESSURE: 7277000 -196.441 -88.6662 -25.3803 -7.81402 -31.6693 34.8466 107.342 158.704 -384.735 PRESSAVG: 7277000 26.6469 17.3833 20.9251 17.3833 1.28108 3.87429 20.9251 3.87433 -6.13239 GPRESSAVG: 7277000 26.68 17.9035 20.6272 17.1715 1.29278 3.8571 21.0929 3.53229 -6.12376 TIMING: 7277000 CPU: 19185.6, 0.0025781/step Wall: 19185.6, 0.0025781/step, 1.95004 hours remaining, 209.910156 MB of memory in use. ENERGY: 7277000 638.3370 1826.3672 1787.8098 109.1532 -212517.0917 17767.4894 0.0000 0.0000 34730.5771 -155657.3580 300.6653 -190387.9351 -155558.9706 299.2891 -243.0745 -204.2819 561394.0252 7.2652 7.2830 PRESSURE: 7278000 36.306 -152.074 30.3374 -152.073 205.46 -161.343 30.3366 -161.345 -134.224 GPRESSURE: 7278000 43.9631 -184.458 -6.6388 -161.279 147.243 -99.7734 87.9224 -185.698 -0.106033 PRESSAVG: 7278000 13.6048 -11.1202 52.812 -11.1202 -8.82853 -36.9426 52.812 -36.9425 -0.619898 GPRESSAVG: 7278000 13.5968 -11.7228 52.7879 -10.5256 -9.00068 -36.9669 52.6308 -37.2746 -0.732569 TIMING: 7278000 CPU: 19188.2, 0.00256721/step Wall: 19188.2, 0.00256721/step, 1.9411 hours remaining, 209.910156 MB of memory in use. ENERGY: 7278000 672.9549 1941.3724 1831.6758 110.0443 -213366.5081 18513.0761 0.0000 0.0000 34207.9055 -156089.4792 296.1405 -190297.3847 -155996.5676 298.4058 35.8472 63.7000 563084.3357 1.3855 1.2878 PRESSURE: 7279000 -93.1179 -82.7069 -87.1721 -82.7066 -49.5508 118.782 -87.1712 118.781 -89.3673 GPRESSURE: 7279000 -93.2947 -71.0028 -102.676 -118.69 10.2419 65.9448 -46.5158 140.254 -52.9293 PRESSAVG: 7279000 -8.69999 -17.0305 28.0131 -17.0305 0.628714 -0.893015 28.0131 -0.892962 4.07317 GPRESSAVG: 7279000 -8.63659 -17.0058 28.2266 -17.1356 0.770276 -0.830169 28.0139 -0.529415 3.87834 TIMING: 7279000 CPU: 19190.7, 0.00256817/step Wall: 19190.7, 0.00256817/step, 1.94111 hours remaining, 209.910156 MB of memory in use. ENERGY: 7279000 659.0360 1905.3053 1796.3269 117.5828 -212640.3333 17986.0469 0.0000 0.0000 34583.0759 -155592.9596 299.3883 -190176.0355 -155497.3184 298.8588 -77.3453 -45.3274 562711.4855 -1.3327 -1.3293 PRESSURE: 7280000 136.583 160.978 3.97177 160.978 100.813 31.2242 3.97196 31.2253 -84.9786 GPRESSURE: 7280000 180.323 189.29 60.6101 120.144 152.71 135.955 7.16559 -84.571 -84.4929 PRESSAVG: 7280000 -2.26957 2.14209 31.7827 2.14207 -2.21517 -27.3582 31.7827 -27.3582 14.2862 GPRESSAVG: 7280000 -2.31141 2.19674 32.5023 2.24723 -2.16847 -27.4712 31.2798 -27.431 14.2825 TIMING: 7280000 CPU: 19193.3, 0.00256344/step Wall: 19193.3, 0.00256344/step, 1.93682 hours remaining, 209.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7280000 657.6793 1981.1143 1808.3350 105.1051 -212915.2357 18214.7409 0.0000 0.0000 34479.7476 -155668.5134 298.4938 -190148.2611 -155577.9427 299.5027 50.8058 82.8469 561449.7132 3.2671 3.2675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7280000 WRITING COORDINATES TO RESTART FILE AT STEP 7280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19197.4 LDB: ============== END OF LOAD BALANCING =============== 19197.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19197.4 LDB: ============= START OF LOAD BALANCING ============== 19197.7 LDB: Largest compute 5785 load 0.022904 is 19.2% of average load 0.119217 LDB: Average compute 0.001348 is 1.1% of average load 0.119217 LDB: TIME 19197.7 LOAD: AVG 0.119217 MAX 0.168035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 19197.7 LOAD: AVG 0.119217 MAX 0.168035 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 19197.7 LOAD: AVG 0.119217 MAX 0.168035 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: ============== END OF LOAD BALANCING =============== 19197.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19197.7 PRESSURE: 7281000 -325.819 27.4612 79.5419 27.4613 -200.498 -187.752 79.5418 -187.751 -6.39849 GPRESSURE: 7281000 -292.134 23.2615 99.5847 -23.0028 -176.751 -190.973 63.2909 -171.026 28.8204 PRESSAVG: 7281000 6.3693 14.1971 -0.0883716 14.1971 -3.59599 -19.4762 -0.088406 -19.4763 5.53824 GPRESSAVG: 7281000 6.49772 13.8759 -0.442907 13.7537 -3.57766 -19.7009 0.205678 -19.3334 5.60186 TIMING: 7281000 CPU: 19195.9, 0.00263607/step Wall: 19195.9, 0.00263607/step, 1.99097 hours remaining, 210.507812 MB of memory in use. ENERGY: 7281000 671.5760 1901.2250 1822.7845 107.5412 -212500.0082 17767.1732 0.0000 0.0000 34750.5661 -155479.1421 300.8383 -190229.7082 -155380.1842 299.3309 -177.5719 -146.6883 562186.8158 2.7705 2.8406 PRESSURE: 7282000 117.068 -31.9191 -257.228 -31.9186 186.88 -207.476 -257.228 -207.475 179.044 GPRESSURE: 7282000 169.507 -114.703 -181.603 47.149 196.163 -166.11 -295.92 -201.602 211.891 PRESSAVG: 7282000 -22.1492 5.8941 -4.54156 5.89412 17.7603 -10.1829 -4.54158 -10.1829 13.1628 GPRESSAVG: 7282000 -21.9562 6.01754 -4.72761 5.91847 17.2805 -9.96156 -4.27109 -10.6293 13.4167 TIMING: 7282000 CPU: 19198.5, 0.00256373/step Wall: 19198.5, 0.00256373/step, 1.93562 hours remaining, 210.507812 MB of memory in use. ENERGY: 7282000 626.1520 1929.6973 1864.8034 118.0810 -213250.6930 18417.1223 0.0000 0.0000 34719.0816 -155575.7554 300.5658 -190294.8370 -155483.1715 300.6087 160.9971 192.5204 562664.0172 2.9246 2.9137 PRESSURE: 7283000 -242.264 -47.0074 -160.622 -47.0079 -35.2426 81.0547 -160.621 81.0545 -28.5752 GPRESSURE: 7283000 -230.501 -17.2772 -134.015 -77.7341 -29.0239 138.365 -153.548 80.2893 54.0178 PRESSAVG: 7283000 -30.5312 13.4117 16.6372 13.4117 20.539 26.0636 16.6372 26.0635 -7.32557 GPRESSAVG: 7283000 -30.3278 13.2552 16.6892 13.4687 20.778 26.0691 16.5328 26.2576 -7.41456 TIMING: 7283000 CPU: 19201.1, 0.00256415/step Wall: 19201.1, 0.00256415/step, 1.93522 hours remaining, 210.507812 MB of memory in use. ENERGY: 7283000 635.4091 1875.4043 1854.2883 108.2355 -212712.7217 17989.7408 0.0000 0.0000 34488.2977 -155761.3459 298.5678 -190249.6436 -155657.4721 299.2937 -102.0273 -68.5022 561830.4795 -5.7726 -5.6548 PRESSURE: 7284000 -168.196 -39.1482 -55.2934 -39.1489 93.5481 83.0582 -55.2931 83.0579 -40.1136 GPRESSURE: 7284000 -138.915 -6.2666 -98.9776 -50.1649 138.49 79.305 -66.5272 51.5972 -8.20077 PRESSAVG: 7284000 11.5122 -5.81496 -31.1566 -5.81496 -0.0388046 12.436 -31.1566 12.436 -12.5439 GPRESSAVG: 7284000 11.3971 -5.66877 -31.7514 -5.5085 0.0208536 12.231 -31.0473 12.5692 -12.6658 TIMING: 7284000 CPU: 19203.6, 0.00256571/step Wall: 19203.6, 0.00256571/step, 1.93568 hours remaining, 210.507812 MB of memory in use. ENERGY: 7284000 663.7905 1875.7396 1845.0223 112.8767 -213217.0440 18244.6727 0.0000 0.0000 34416.5166 -156058.4257 297.9464 -190474.9423 -155966.7191 298.4701 -38.2539 -2.8755 561063.5200 -0.3568 -0.4159 LDB: ============= START OF LOAD BALANCING ============== 19207.7 LDB: ============== END OF LOAD BALANCING =============== 19207.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19207.7 LDB: ============= START OF LOAD BALANCING ============== 19207.9 LDB: Largest compute 5785 load 0.022508 is 18.9% of average load 0.119204 LDB: Average compute 0.001350 is 1.1% of average load 0.119204 LDB: TIME 19207.9 LOAD: AVG 0.119204 MAX 0.167459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 19207.9 LOAD: AVG 0.119204 MAX 0.167459 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 19207.9 LOAD: AVG 0.119204 MAX 0.167459 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19207.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19207.9 PRESSURE: 7285000 -358.94 8.55367 34.3079 8.55463 89.0797 95.4812 34.3088 95.4809 -212.603 GPRESSURE: 7285000 -337.865 44.4271 53.0914 21.8687 116.818 100.418 95.7019 79.6197 -162.509 PRESSAVG: 7285000 -19.8832 -33.3305 -14.0694 -33.3304 14.1368 -13.0003 -14.0694 -13.0003 -6.55601 GPRESSAVG: 7285000 -19.9405 -33.1571 -13.8759 -33.7653 14.09 -12.9074 -14.0486 -13.0989 -6.41826 TIMING: 7285000 CPU: 19206.2, 0.00257524/step Wall: 19206.2, 0.00257524/step, 1.94216 hours remaining, 209.554688 MB of memory in use. ENERGY: 7285000 642.2477 1889.9141 1866.2536 103.3681 -213219.3467 18165.5661 0.0000 0.0000 34531.8799 -156020.1171 298.9451 -190551.9971 -155924.0970 298.4393 -160.8213 -127.8520 563759.2817 -4.1008 -4.0896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7285000 WRITING COORDINATES TO RESTART FILE AT STEP 7285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7286000 -43.4222 82.9632 -93.8634 82.9634 -268.526 -88.6515 -93.8639 -88.6506 82.7121 GPRESSURE: 7286000 55.122 151.058 -60.2381 24.578 -227.193 -75.6572 -140.796 -62.318 55.8454 PRESSAVG: 7286000 18.7774 8.68056 -22.1448 8.68058 0.908019 23.9248 -22.1447 23.9247 0.928111 GPRESSAVG: 7286000 18.8046 8.37081 -21.6671 8.9272 1.35322 23.925 -22.3984 24.2387 0.876957 TIMING: 7286000 CPU: 19208.8, 0.00263101/step Wall: 19208.8, 0.00263101/step, 1.98349 hours remaining, 209.554688 MB of memory in use. ENERGY: 7286000 632.6078 1951.2773 1829.2280 104.6481 -212987.6460 17938.5028 0.0000 0.0000 34513.1193 -156018.2626 298.7827 -190531.3819 -155915.5969 298.6672 -76.4121 -38.7417 561413.4183 6.8712 7.0116 PRESSURE: 7287000 -177.625 -195.051 -145.531 -195.051 86.8908 -50.6703 -145.53 -50.6702 102.05 GPRESSURE: 7287000 -56.9083 -147.585 -171.642 -131.328 80.028 -98.1254 -131.426 -38.0034 88.9725 PRESSAVG: 7287000 16.2009 13.2322 -7.5991 13.2322 0.972315 -21.7984 -7.59911 -21.7983 -15.1437 GPRESSAVG: 7287000 16.2255 13.2141 -7.53865 13.1801 0.602714 -21.5206 -7.63268 -21.9502 -14.8451 TIMING: 7287000 CPU: 19211.4, 0.00256668/step Wall: 19211.4, 0.00256668/step, 1.93428 hours remaining, 209.554688 MB of memory in use. ENERGY: 7287000 640.3115 1859.8455 1843.0481 99.5924 -212754.0497 18170.6001 0.0000 0.0000 34517.6592 -155622.9928 298.8220 -190140.6520 -155529.5609 298.8981 3.7722 37.3641 562615.6544 0.6765 0.6610 PRESSURE: 7288000 175.789 -2.90895 -168.147 -2.90839 -139.81 23.6583 -168.146 23.6605 -146.283 GPRESSURE: 7288000 183.986 45.2178 -140.022 51.5476 -81.9734 35.265 -95.7909 5.85244 -111.209 PRESSAVG: 7288000 -3.51983 2.38032 -32.4612 2.38034 13.9349 10.3753 -32.4612 10.3753 6.715 GPRESSAVG: 7288000 -3.67639 2.11741 -32.8817 2.54929 14.2118 10.0634 -32.3838 10.2452 6.48498 TIMING: 7288000 CPU: 19214, 0.00256723/step Wall: 19214, 0.00256723/step, 1.93398 hours remaining, 209.554688 MB of memory in use. ENERGY: 7288000 648.0125 1928.5450 1829.4850 101.3231 -212336.9314 17825.5560 0.0000 0.0000 34351.0057 -155653.0041 297.3793 -190004.0099 -155560.6110 298.4447 -36.7681 -3.0657 560669.8463 5.7100 5.6735 LDB: ============= START OF LOAD BALANCING ============== 19218 LDB: ============== END OF LOAD BALANCING =============== 19218 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19218 LDB: ============= START OF LOAD BALANCING ============== 19218.3 LDB: Largest compute 5785 load 0.024755 is 20.8% of average load 0.119150 LDB: Average compute 0.001346 is 1.1% of average load 0.119150 LDB: TIME 19218.3 LOAD: AVG 0.11915 MAX 0.16842 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19218.3 LOAD: AVG 0.11915 MAX 0.16842 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 19218.3 LOAD: AVG 0.11915 MAX 0.16842 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: ============== END OF LOAD BALANCING =============== 19218.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19218.3 PRESSURE: 7289000 79.7016 -9.8863 62.6541 -9.88728 -64.1741 164.417 62.6548 164.418 -96.5126 GPRESSURE: 7289000 76.7129 92.1316 99.7486 -86.9354 14.5789 159.428 84.4705 226.197 -66.9156 PRESSAVG: 7289000 4.21234 16.0239 -15.2997 16.0239 -4.9923 10.6779 -15.2997 10.6778 15.7302 GPRESSAVG: 7289000 4.03857 15.8541 -15.2152 15.9506 -4.85033 10.6812 -15.4795 10.9179 15.7724 TIMING: 7289000 CPU: 19216.6, 0.00257708/step Wall: 19216.6, 0.00257708/step, 1.94068 hours remaining, 211.347656 MB of memory in use. ENERGY: 7289000 629.7876 1938.2478 1835.9612 122.2055 -212840.8350 18080.2169 0.0000 0.0000 34694.5084 -155539.9076 300.3530 -190234.4160 -155443.4529 299.4913 -26.9950 8.1254 562222.0512 4.9834 4.9869 PRESSURE: 7290000 -75.6014 -51.4912 100.351 -51.4912 54.8024 -29.587 100.351 -29.5864 -32.5986 GPRESSURE: 7290000 -35.2671 28.0979 -2.20304 -15.6494 65.943 11.9371 130.081 4.80604 23.6159 PRESSAVG: 7290000 34.3724 -12.7398 1.48491 -12.7398 -37.4618 -11.0698 1.4849 -11.0698 11.9327 GPRESSAVG: 7290000 34.4967 -12.5745 1.18797 -12.6796 -37.5656 -10.768 1.46188 -10.7825 11.9441 TIMING: 7290000 CPU: 19219.1, 0.00257331/step Wall: 19219.1, 0.00257331/step, 1.93713 hours remaining, 211.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7290000 683.1133 1852.4308 1854.9968 94.1434 -212901.1751 18176.1324 0.0000 0.0000 34720.5522 -155519.8061 300.5785 -190240.3583 -155429.2790 299.7785 -17.7992 18.0973 562167.2922 2.9478 2.9584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7290000 WRITING VELOCITIES TO RESTART FILE AT STEP 7290000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7290000 WRITING COORDINATES TO RESTART FILE AT STEP 7290000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7291000 85.0625 -25.2938 -103.201 -25.2941 127.053 -173.15 -103.203 -173.15 126.826 GPRESSURE: 7291000 101.427 -30.799 -85.6591 -135.989 158.77 -172.632 -93.5806 -186.301 185.069 PRESSAVG: 7291000 47.4727 -5.81579 6.40143 -5.81579 -31.1322 -1.98158 6.40145 -1.98154 15.8817 GPRESSAVG: 7291000 47.8424 -5.73 6.45156 -5.95543 -31.4696 -2.11281 6.79427 -2.32958 15.893 TIMING: 7291000 CPU: 19221.9, 0.00272922/step Wall: 19221.9, 0.00272922/step, 2.05374 hours remaining, 211.414062 MB of memory in use. ENERGY: 7291000 610.9054 1855.6905 1840.2252 118.4212 -212878.7545 18144.0529 0.0000 0.0000 34559.8616 -155749.5977 299.1874 -190309.4593 -155667.6217 299.3003 112.9804 148.4220 560029.5163 10.7407 10.7552 PRESSURE: 7292000 -18.5579 106.558 -23.4423 106.558 -121.097 -155.371 -23.4425 -155.372 -106.707 GPRESSURE: 7292000 63.5662 122.842 47.7025 110.212 -119.264 -53.8717 -92.1686 -164.064 -100.949 PRESSAVG: 7292000 14.8849 -33.1357 -13.486 -33.1358 -15.4156 -15.0308 -13.486 -15.0308 -21.0952 GPRESSAVG: 7292000 14.7173 -32.8898 -13.7045 -32.8502 -15.1284 -14.5474 -13.5426 -15.5472 -21.3471 TIMING: 7292000 CPU: 19224.4, 0.00256622/step Wall: 19224.4, 0.00256622/step, 1.93037 hours remaining, 211.414062 MB of memory in use. ENERGY: 7292000 642.9966 1899.0223 1828.1036 101.2076 -212936.6679 18138.7297 0.0000 0.0000 34633.0607 -155693.5474 299.8211 -190326.6081 -155597.2299 299.1694 -82.1205 -52.2156 563803.3172 -7.2087 -7.2528 LDB: ============= START OF LOAD BALANCING ============== 19228.4 LDB: ============== END OF LOAD BALANCING =============== 19228.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19228.5 LDB: ============= START OF LOAD BALANCING ============== 19228.7 LDB: Largest compute 5785 load 0.025412 is 21.3% of average load 0.119098 LDB: Average compute 0.001352 is 1.1% of average load 0.119098 LDB: TIME 19228.7 LOAD: AVG 0.119098 MAX 0.16942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 19228.7 LOAD: AVG 0.119098 MAX 0.16942 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 19228.7 LOAD: AVG 0.119098 MAX 0.16942 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19228.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19228.7 PRESSURE: 7293000 -79.0637 123.256 -55.9164 123.256 71.4159 178.933 -55.9171 178.934 -65.6472 GPRESSURE: 7293000 -94.8981 68.3518 -34.0432 117.516 97.0966 156.801 40.2378 219.734 25.1587 PRESSAVG: 7293000 10.0941 -30.3683 12.7728 -30.3683 -29.4698 -1.90649 12.7728 -1.90649 31.5126 GPRESSAVG: 7293000 10.0739 -30.3325 13.0149 -30.3365 -29.3675 -2.45002 13.1827 -1.6479 31.7256 TIMING: 7293000 CPU: 19227, 0.00259058/step Wall: 19227, 0.00259058/step, 1.94797 hours remaining, 210.066406 MB of memory in use. ENERGY: 7293000 660.3302 1907.4145 1829.9757 110.9366 -213298.4587 18443.0874 0.0000 0.0000 34683.1719 -155663.5423 300.2549 -190346.7142 -155565.4227 299.2755 -24.4317 9.1191 563762.2920 4.0457 4.1440 PRESSURE: 7294000 -133.051 -99.6616 -146.978 -99.6623 -252.24 -91.3787 -146.978 -91.3793 -108.056 GPRESSURE: 7294000 -102.324 -144.205 -96.5323 -31.1263 -239.685 40.2066 -198.278 -86.5356 -52.7909 PRESSAVG: 7294000 10.2682 1.52664 6.68151 1.52661 -13.9069 -21.9561 6.68151 -21.9561 6.68592 GPRESSAVG: 7294000 10.5503 1.47488 6.71472 1.13755 -14.2462 -21.7289 6.50452 -21.5622 6.60717 TIMING: 7294000 CPU: 19229.6, 0.00257211/step Wall: 19229.6, 0.00257211/step, 1.93337 hours remaining, 210.066406 MB of memory in use. ENERGY: 7294000 636.9537 1933.2277 1826.5259 104.9133 -212657.3519 17963.4386 0.0000 0.0000 34577.2497 -155615.0431 299.3379 -190192.2928 -155514.9971 299.1784 -164.4489 -131.5998 562835.6558 1.0157 0.9704 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7295000 WRITING COORDINATES TO RESTART FILE AT STEP 7295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7295000 -101.459 25.7582 64.3258 25.7589 -195.629 22.6326 64.326 22.6322 2.11749 GPRESSURE: 7295000 -75.7993 16.6927 23.2964 15.9042 -156.472 20.6557 54.7651 11.3748 21.1665 PRESSAVG: 7295000 7.32831 -31.436 9.71199 -31.436 -11.0931 -20.0645 9.71194 -20.0646 19.3804 GPRESSAVG: 7295000 6.94068 -32.1289 9.87899 -30.9558 -10.7681 -19.5347 9.60805 -20.1954 19.5619 TIMING: 7295000 CPU: 19232.2, 0.00257909/step Wall: 19232.2, 0.00257909/step, 1.9379 hours remaining, 210.324219 MB of memory in use. ENERGY: 7295000 617.9868 1885.9153 1843.9868 115.1665 -212403.0640 18041.1590 0.0000 0.0000 34586.8482 -155312.0014 299.4210 -189898.8496 -155210.3878 299.9309 -98.3233 -70.3681 564396.6380 5.2052 5.2448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7295000 PRESSURE: 7296000 -96.7215 -118.998 -67.4519 -118.998 -88.1195 -155.016 -67.4528 -155.016 -87.1293 GPRESSURE: 7296000 -40.8853 -102.102 -51.5635 -104.053 -78.2999 -108.608 -131.292 -186.265 -54.5014 PRESSAVG: 7296000 16.9027 -4.17068 -2.83229 -4.17066 -43.5071 -5.63257 -2.8323 -5.63254 16.9223 GPRESSAVG: 7296000 17.0823 -3.43746 -3.13277 -4.38985 -43.4576 -5.61532 -2.18256 -5.75745 17.014 TIMING: 7296000 CPU: 19234.7, 0.00256776/step Wall: 19234.7, 0.00256776/step, 1.92867 hours remaining, 210.324219 MB of memory in use. ENERGY: 7296000 659.6547 1863.4417 1820.6017 106.8392 -212845.1496 18169.7517 0.0000 0.0000 34669.8692 -155554.9915 300.1397 -190224.8606 -155467.9230 299.9672 -90.6568 -57.8955 561683.9875 -3.2274 -3.1204 LDB: ============= START OF LOAD BALANCING ============== 19238.8 LDB: ============== END OF LOAD BALANCING =============== 19238.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19238.8 LDB: ============= START OF LOAD BALANCING ============== 19239 LDB: Largest compute 5785 load 0.024381 is 20.5% of average load 0.119137 LDB: Average compute 0.001350 is 1.1% of average load 0.119137 LDB: TIME 19239 LOAD: AVG 0.119137 MAX 0.171252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 19239 LOAD: AVG 0.119137 MAX 0.171252 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 19239 LOAD: AVG 0.119137 MAX 0.171252 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: ============== END OF LOAD BALANCING =============== 19239 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19239 PRESSURE: 7297000 156.748 99.1788 -128.725 99.1779 -96.1531 48.7221 -128.724 48.7229 100.141 GPRESSURE: 7297000 178.473 0.840427 -107.845 42.2242 -99.2623 24.8446 -176.911 61.5002 168.039 PRESSAVG: 7297000 25.8725 -0.780555 7.50967 -0.780573 0.319343 15.021 7.50967 15.021 -6.5181 GPRESSAVG: 7297000 25.8048 -1.3905 7.19144 -0.476406 0.296676 14.8415 7.47821 14.6765 -6.54561 TIMING: 7297000 CPU: 19237.3, 0.00257934/step Wall: 19237.3, 0.00257934/step, 1.93665 hours remaining, 210.375000 MB of memory in use. ENERGY: 7297000 651.0039 1960.8378 1823.7239 115.0148 -213109.2706 18176.8398 0.0000 0.0000 34723.3739 -155658.4765 300.6029 -190381.8505 -155559.5716 299.8437 53.5787 82.4165 561949.7327 6.5579 6.5186 PRESSURE: 7298000 -101.623 79.8221 181.11 79.82 -59.2576 33.6491 181.111 33.65 17.8515 GPRESSURE: 7298000 -29.9106 68.5878 160.074 87.6359 -52.133 42.2968 119.453 6.57034 37.1944 PRESSAVG: 7298000 -16.2777 -4.84243 3.84312 -4.84245 -2.31741 0.473003 3.84309 0.472984 7.01398 GPRESSAVG: 7298000 -15.9354 -4.48889 4.12047 -4.8733 -2.59017 -0.189411 3.17309 0.682123 6.99683 TIMING: 7298000 CPU: 19239.9, 0.00257035/step Wall: 19239.9, 0.00257035/step, 1.92919 hours remaining, 210.375000 MB of memory in use. ENERGY: 7298000 669.6860 1871.8312 1803.9020 116.7269 -213049.6609 18187.5616 0.0000 0.0000 34789.1508 -155610.8024 301.1724 -190399.9532 -155516.6643 299.8477 -47.6763 -14.9497 561562.5278 -3.8604 -3.8429 PRESSURE: 7299000 -35.6052 99.837 -130.081 99.8362 81.3818 73.636 -130.081 73.6372 176.592 GPRESSURE: 7299000 10.4811 98.264 -49.7209 138.848 113.354 45.3489 -98.7589 129.564 196.752 PRESSAVG: 7299000 10.4088 4.70997 27.8742 4.70994 -35.7097 14.0348 27.8742 14.0347 38.3936 GPRESSAVG: 7299000 10.3888 4.73805 28.0004 4.4545 -35.7696 14.6818 27.4399 13.5261 38.4706 TIMING: 7299000 CPU: 19242.5, 0.00257393/step Wall: 19242.5, 0.00257393/step, 1.93116 hours remaining, 210.375000 MB of memory in use. ENERGY: 7299000 664.4355 1922.6159 1816.1586 112.7102 -213331.4060 18392.5874 0.0000 0.0000 34598.2669 -155824.6315 299.5199 -190422.8984 -155731.9457 299.5387 74.1230 106.8624 560903.4590 4.3642 4.3633 PRESSURE: 7300000 -78.7864 72.069 17.5112 72.0701 -240.449 -123.152 17.512 -123.152 164.612 GPRESSURE: 7300000 -59.5475 53.7446 39.6095 95.4658 -229.963 -117.381 14.0499 -74.5204 226.429 PRESSAVG: 7300000 -4.87474 -11.0005 -10.3313 -11.0005 10.7076 18.5764 -10.3313 18.5764 -1.04068 GPRESSAVG: 7300000 -4.96094 -11.4788 -10.2417 -10.4592 11.0601 18.237 -10.0191 19.0508 -1.1483 TIMING: 7300000 CPU: 19245, 0.0025675/step Wall: 19245, 0.0025675/step, 1.92562 hours remaining, 210.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7300000 659.1719 1924.0355 1834.0322 112.9068 -212906.7699 18186.3386 0.0000 0.0000 34609.7982 -155580.4867 299.6197 -190190.2849 -155481.8180 299.7057 -51.5414 -21.0271 561868.7570 1.5974 1.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300000 WRITING VELOCITIES TO RESTART FILE AT STEP 7300000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7300000 WRITING COORDINATES TO RESTART FILE AT STEP 7300000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 19249.2 LDB: ============== END OF LOAD BALANCING =============== 19249.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19249.2 LDB: ============= START OF LOAD BALANCING ============== 19249.5 LDB: Largest compute 5785 load 0.023873 is 20.0% of average load 0.119117 LDB: Average compute 0.001352 is 1.1% of average load 0.119117 LDB: TIME 19249.5 LOAD: AVG 0.119117 MAX 0.170364 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 19249.5 LOAD: AVG 0.119117 MAX 0.170364 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: TIME 19249.5 LOAD: AVG 0.119117 MAX 0.170364 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19249.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19249.5 PRESSURE: 7301000 -202.035 40.0808 64.1928 40.0801 -91.1867 -99.82 64.193 -99.8207 91.5651 GPRESSURE: 7301000 -119.098 74.7527 134.64 11.1027 -55.2894 -92.8512 24.6581 -139.367 72.01 PRESSAVG: 7301000 12.341 -8.649 -34.8945 -8.64899 4.81722 17.7417 -34.8944 17.7416 -12.7908 GPRESSAVG: 7301000 12.1898 -8.18948 -35.4027 -9.04332 4.76664 18.167 -34.7861 17.5571 -12.6031 TIMING: 7301000 CPU: 19247.8, 0.00274119/step Wall: 19247.8, 0.00274119/step, 2.05513 hours remaining, 210.613281 MB of memory in use. ENERGY: 7301000 670.8417 1859.8286 1837.5242 106.5592 -212926.2268 18189.7411 0.0000 0.0000 34424.5245 -155837.2076 298.0158 -190261.7320 -155751.1580 299.4609 -67.2188 -34.1260 562348.4361 1.4558 1.4511 PRESSURE: 7302000 -256.907 54.3249 237.279 54.3245 -105.642 33.9983 237.28 33.9984 -26.5535 GPRESSURE: 7302000 -232.575 47.7669 244.215 94.0077 -61.0638 74.0722 280.652 -36.0668 3.06117 PRESSAVG: 7302000 -0.758459 -10.9289 -16.5946 -10.9288 -12.4375 9.42678 -16.5946 9.42677 14.0817 GPRESSAVG: 7302000 -0.766346 -11.4493 -16.1521 -10.5738 -12.9432 9.54517 -16.693 9.33759 14.4729 TIMING: 7302000 CPU: 19250.3, 0.0025561/step Wall: 19250.3, 0.0025561/step, 1.91566 hours remaining, 210.683594 MB of memory in use. ENERGY: 7302000 635.0403 1838.4624 1828.6515 111.1154 -212520.4327 17894.4566 0.0000 0.0000 34505.7167 -155706.9898 298.7186 -190212.7065 -155600.1991 299.4302 -129.7008 -96.8593 563373.2244 0.2952 0.2545 PRESSURE: 7303000 103.53 189.994 -128.002 189.993 -229.783 17.2617 -128.002 17.2631 161.312 GPRESSURE: 7303000 122.679 193.62 -150.953 168.156 -120.242 71.529 -14.9231 31.0261 136.572 PRESSAVG: 7303000 16.0255 7.42663 13.5344 7.42663 -13.0025 7.4534 13.5345 7.45333 21.8396 GPRESSAVG: 7303000 16.076 7.71824 13.0928 6.89267 -12.5512 6.59046 13.7567 7.99598 21.3427 TIMING: 7303000 CPU: 19252.9, 0.00256859/step Wall: 19252.9, 0.00256859/step, 1.9243 hours remaining, 210.683594 MB of memory in use. ENERGY: 7303000 615.0486 1903.3782 1844.3266 104.7829 -212864.2328 18142.6183 0.0000 0.0000 34499.9243 -155754.1539 298.6685 -190254.0782 -155658.5995 299.1633 11.6865 46.3362 561371.9978 8.2875 8.2892 PRESSURE: 7304000 -308.907 -33.5393 102.565 -33.5396 -325.487 -76.336 102.565 -76.3366 -169.224 GPRESSURE: 7304000 -281.506 -14.0769 192.622 22.7125 -261.132 -69.948 94.3784 -75.6397 -159.901 PRESSAVG: 7304000 -19.4927 -11.2943 6.18099 -11.2943 27.1428 19.641 6.18098 19.641 -3.78676 GPRESSAVG: 7304000 -19.5386 -11.5607 6.55592 -11.0174 26.9864 20.2756 6.17299 18.9542 -3.59971 TIMING: 7304000 CPU: 19255.5, 0.00256481/step Wall: 19255.5, 0.00256481/step, 1.92076 hours remaining, 210.683594 MB of memory in use. ENERGY: 7304000 647.2073 1880.5471 1844.0321 117.3256 -212624.4533 17674.8332 0.0000 0.0000 34692.4022 -155768.1057 300.3348 -190460.5080 -155674.7263 299.4818 -267.8729 -234.1796 560971.8673 1.2878 1.2827 LDB: ============= START OF LOAD BALANCING ============== 19259.5 LDB: ============== END OF LOAD BALANCING =============== 19259.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19259.5 LDB: ============= START OF LOAD BALANCING ============== 19259.7 LDB: Largest compute 5785 load 0.024740 is 20.8% of average load 0.119075 LDB: Average compute 0.001349 is 1.1% of average load 0.119075 LDB: TIME 19259.7 LOAD: AVG 0.119075 MAX 0.16971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 19259.7 LOAD: AVG 0.119075 MAX 0.16971 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 19259.7 LOAD: AVG 0.119075 MAX 0.16971 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19259.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19259.7 PRESSURE: 7305000 2.81123 30.0421 169.512 30.043 -159.754 -75.2031 169.513 -75.203 75.9734 GPRESSURE: 7305000 45.9767 78.2279 207.752 -19.06 -114.029 -65.4137 127.396 -108.139 84.7441 PRESSAVG: 7305000 18.6757 20.7653 -2.69066 20.7653 -5.26863 16.6911 -2.69068 16.6912 -12.6366 GPRESSAVG: 7305000 18.8451 21.1304 -3.07927 20.5713 -5.33675 16.1625 -2.01591 17.1771 -12.8309 TIMING: 7305000 CPU: 19258, 0.00257947/step Wall: 19258, 0.00257947/step, 1.93102 hours remaining, 210.066406 MB of memory in use. ENERGY: 7305000 646.8770 1906.6494 1844.8997 105.0310 -213201.1694 18402.4013 0.0000 0.0000 34484.5532 -155810.7578 298.5354 -190295.3110 -155720.2811 299.3834 -26.9897 5.5638 563046.9339 0.2568 0.2258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7305000 WRITING COORDINATES TO RESTART FILE AT STEP 7305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7306000 49.5155 -83.4927 219.477 -83.4928 55.801 16.0034 219.477 16.0027 79.3925 GPRESSURE: 7306000 74.3314 -61.7284 162.677 -161.016 54.1319 29.2932 285.832 -2.08597 168.531 PRESSAVG: 7306000 12.4057 -21.2727 29.4286 -21.2727 7.20244 -10.9782 29.4286 -10.9782 -20.918 GPRESSAVG: 7306000 12.2883 -21.5882 29.2111 -21.3911 6.99367 -10.836 29.3916 -11.1093 -20.8501 TIMING: 7306000 CPU: 19260.6, 0.00259858/step Wall: 19260.6, 0.00259858/step, 1.94461 hours remaining, 210.066406 MB of memory in use. ENERGY: 7306000 654.6845 1903.4986 1833.4574 113.6731 -213307.5435 18288.0062 0.0000 0.0000 34487.8885 -156026.3353 298.5643 -190514.2238 -155929.6068 298.8281 61.5697 98.9982 562320.6594 -0.4366 -0.5227 PRESSURE: 7307000 8.84891 -126.205 -47.257 -126.205 -235.042 -85.6414 -47.2563 -85.6411 43.7068 GPRESSURE: 7307000 81.7258 -27.6802 -47.2142 -124.07 -158.694 -97.5915 26.4719 -157.416 3.97504 PRESSAVG: 7307000 -19.684 19.3343 8.19588 19.3343 9.76531 10.6597 8.19591 10.6597 7.7687 GPRESSAVG: 7307000 -19.5303 19.0099 8.45685 19.6066 9.63331 11.0146 7.83808 10.3419 7.85507 TIMING: 7307000 CPU: 19263.2, 0.00259019/step Wall: 19263.2, 0.00259019/step, 1.93761 hours remaining, 210.066406 MB of memory in use. ENERGY: 7307000 672.0059 1886.5919 1828.6172 103.6765 -213001.7938 18136.9273 0.0000 0.0000 34266.1733 -156107.8017 296.6449 -190373.9749 -156023.0101 297.5741 -60.8286 -24.3312 560734.0126 -0.7167 -0.6807 PRESSURE: 7308000 -122.789 21.7598 9.90553 21.7587 -15.9088 134.087 9.90623 134.085 -251.591 GPRESSURE: 7308000 -99.6444 -63.1749 10.5741 -62.1498 19.1667 85.2655 23.4884 197.887 -198.721 PRESSAVG: 7308000 40.6623 9.83751 3.38645 9.83752 -53.8766 2.43163 3.38642 2.43164 0.464976 GPRESSAVG: 7308000 40.493 10.1088 3.32038 9.98813 -53.7854 2.2278 3.41719 2.70113 0.668268 TIMING: 7308000 CPU: 19265.8, 0.00255646/step Wall: 19265.8, 0.00255646/step, 1.91167 hours remaining, 210.066406 MB of memory in use. ENERGY: 7308000 614.3274 1914.4518 1845.7246 98.2349 -213111.2395 18005.7867 0.0000 0.0000 34474.3876 -156158.3266 298.4474 -190632.7141 -156060.6501 298.2492 -130.0962 -93.0662 561534.6250 -4.2498 -4.2081 LDB: ============= START OF LOAD BALANCING ============== 19269.8 LDB: ============== END OF LOAD BALANCING =============== 19269.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19269.8 LDB: ============= START OF LOAD BALANCING ============== 19270.1 LDB: Largest compute 5785 load 0.024044 is 20.2% of average load 0.119089 LDB: Average compute 0.001350 is 1.1% of average load 0.119089 LDB: TIME 19270.1 LOAD: AVG 0.119089 MAX 0.169791 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 19270.1 LOAD: AVG 0.119089 MAX 0.169791 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.695 MB LDB: TIME 19270.1 LOAD: AVG 0.119089 MAX 0.169791 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.695 MB LDB: ============== END OF LOAD BALANCING =============== 19270.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19270.1 PRESSURE: 7309000 -135.439 32.7667 76.7573 32.7669 -144.512 -33.0562 76.7578 -33.0546 -133.171 GPRESSURE: 7309000 -88.5144 65.8634 53.6226 31.7812 -77.6333 -87.0046 75.2518 13.3032 -145.529 PRESSAVG: 7309000 46.1428 27.9333 -31.4493 27.9333 -22.4011 -11.8982 -31.4492 -11.8981 -24.0255 GPRESSAVG: 7309000 46.3648 27.6232 -31.3581 28.0011 -22.5011 -12.0008 -31.4441 -11.7688 -24.0759 TIMING: 7309000 CPU: 19268.4, 0.00260531/step Wall: 19268.4, 0.00260531/step, 1.94747 hours remaining, 210.121094 MB of memory in use. ENERGY: 7309000 662.0304 1840.4204 1831.3205 113.5079 -212740.8355 18008.8842 0.0000 0.0000 34635.2835 -155649.3886 299.8403 -190284.6721 -155548.1819 298.8752 -137.7075 -103.8923 562147.5782 -0.0946 -0.0708 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7310000 WRITING COORDINATES TO RESTART FILE AT STEP 7310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7310000 -207.06 25.7022 60.8741 25.7019 -86.7179 67.1483 60.873 67.1492 24.6769 GPRESSURE: 7310000 -132.031 -61.3459 161.384 41.8507 -42.2642 48.4908 1.53019 59.7587 10.9974 PRESSAVG: 7310000 39.8823 -7.22607 -0.458561 -7.22612 -10.3652 -3.59556 -0.458596 -3.59559 -10.2551 GPRESSAVG: 7310000 39.7144 -6.94267 -0.725642 -7.36586 -10.2583 -3.35014 -0.555417 -3.99433 -10.2325 TIMING: 7310000 CPU: 19271, 0.00262613/step Wall: 19271, 0.00262613/step, 1.9623 hours remaining, 210.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7310000 663.4465 1863.8814 1816.5690 107.2882 -212973.1871 18228.0342 0.0000 0.0000 34225.7727 -156068.1950 296.2951 -190293.9677 -155972.4944 298.9572 -89.7002 -54.4326 563386.5630 6.4207 6.4079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7310000 PRESSURE: 7311000 -131.346 56.8549 74.1706 56.855 -23.0884 18.6616 74.1707 18.6603 -159.268 GPRESSURE: 7311000 -27.4005 66.3929 -17.0174 -63.9449 -72.6296 -10.3504 93.5782 31.5186 -105.102 PRESSAVG: 7311000 -18.6351 5.63035 -10.7978 5.63038 21.9425 33.7492 -10.7978 33.7492 -17.6119 GPRESSAVG: 7311000 -18.2188 5.98156 -10.875 5.38443 21.8562 33.7452 -10.8581 33.6636 -17.9348 TIMING: 7311000 CPU: 19273.6, 0.00260206/step Wall: 19273.6, 0.00260206/step, 1.94359 hours remaining, 210.324219 MB of memory in use. ENERGY: 7311000 664.2304 1926.0218 1831.6365 122.2900 -213376.2987 18227.0764 0.0000 0.0000 34680.4780 -155924.5656 300.2316 -190605.0436 -155831.6307 298.3553 -104.5675 -68.3773 562949.0862 -4.7681 -4.7658 PRESSURE: 7312000 -83.3445 -24.6191 -158.305 -24.6191 72.3691 -58.4834 -158.305 -58.482 -34.2651 GPRESSURE: 7312000 -22.1658 6.16158 -118.54 -33.6917 127.278 -2.8806 -127.495 -127.924 -38.4573 PRESSAVG: 7312000 2.16362 -10.6014 -2.29102 -10.6015 0.290585 -6.74879 -2.291 -6.74877 -9.16644 GPRESSAVG: 7312000 2.13991 -10.3837 -2.15332 -10.2855 0.416905 -6.63541 -2.25913 -6.69091 -9.38387 TIMING: 7312000 CPU: 19276.3, 0.00266408/step Wall: 19276.3, 0.00266408/step, 1.98918 hours remaining, 210.324219 MB of memory in use. ENERGY: 7312000 662.0873 1905.6871 1851.0321 119.5284 -212835.8130 18120.7560 0.0000 0.0000 34680.4399 -155496.2822 300.2312 -190176.7221 -155392.2506 299.8335 -15.0802 22.2183 561363.9891 -2.2374 -2.2757 LDB: ============= START OF LOAD BALANCING ============== 19280.3 LDB: ============== END OF LOAD BALANCING =============== 19280.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19280.3 LDB: ============= START OF LOAD BALANCING ============== 19280.6 LDB: Largest compute 5785 load 0.024586 is 20.6% of average load 0.119094 LDB: Average compute 0.001352 is 1.1% of average load 0.119094 LDB: TIME 19280.6 LOAD: AVG 0.119094 MAX 0.171183 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19280.6 LOAD: AVG 0.119094 MAX 0.171183 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 19280.6 LOAD: AVG 0.119094 MAX 0.171183 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19280.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19280.6 PRESSURE: 7313000 -159.862 -152.526 -0.384128 -152.525 290.742 158.023 -0.384135 158.023 92.5229 GPRESSURE: 7313000 -117.966 -235.212 -14.3075 -117.457 340.25 128.318 82.2698 161.282 102.53 PRESSAVG: 7313000 -16.4569 10.5475 -4.78831 10.5476 17.2119 -31.5948 -4.7883 -31.5948 -0.731937 GPRESSAVG: 7313000 -16.4502 10.5192 -4.38646 10.2601 17.0092 -31.7914 -4.75789 -31.617 -0.488456 TIMING: 7313000 CPU: 19278.9, 0.0026513/step Wall: 19278.9, 0.0026513/step, 1.9789 hours remaining, 211.089844 MB of memory in use. ENERGY: 7313000 656.0470 1929.0882 1820.1678 113.6400 -212775.5695 18280.1620 0.0000 0.0000 34534.7050 -155441.7596 298.9696 -189976.4646 -155346.6139 300.1000 74.4678 108.2714 561700.4774 0.0077 0.0235 PRESSURE: 7314000 -226.145 79.5594 88.83 79.5595 -419.306 -37.3112 88.8294 -37.3108 -402.874 GPRESSURE: 7314000 -193.303 97.2397 66.7126 93.5143 -392.693 56.8502 146.789 -162.466 -352.437 PRESSAVG: 7314000 -1.191 1.5865 44.9099 1.58651 -14.8486 -0.0525731 44.9099 -0.0525439 36.53 GPRESSAVG: 7314000 -1.32038 1.33859 44.7611 1.44219 -14.7055 0.00964765 44.9659 -0.122634 36.4123 TIMING: 7314000 CPU: 19281.5, 0.002572/step Wall: 19281.5, 0.002572/step, 1.919 hours remaining, 211.089844 MB of memory in use. ENERGY: 7314000 639.8505 1856.8198 1832.8711 106.6942 -212178.4816 17506.3283 0.0000 0.0000 34491.2924 -155744.6254 298.5938 -190235.9178 -155652.5694 300.0369 -349.4417 -312.8109 562393.7730 6.8301 6.7955 PRESSURE: 7315000 98.0159 -91.4587 -74.0572 -91.4595 5.95609 -155.727 -74.0573 -155.726 29.3007 GPRESSURE: 7315000 135.34 -110.815 -41.9611 -36.0514 10.638 -161.028 -114.408 -120.913 72.5545 PRESSAVG: 7315000 10.5864 29.5895 -10.2557 29.5895 10.3697 -8.33139 -10.2557 -8.33138 6.07101 GPRESSAVG: 7315000 10.5447 29.3725 -10.5652 29.8144 10.2502 -8.46017 -10.7388 -8.4086 6.31054 TIMING: 7315000 CPU: 19284.1, 0.00258915/step Wall: 19284.1, 0.00258915/step, 1.93108 hours remaining, 211.089844 MB of memory in use. ENERGY: 7315000 618.4567 1863.2618 1856.8907 108.1766 -213060.1230 18377.3784 0.0000 0.0000 34387.4828 -155848.4759 297.6951 -190235.9588 -155753.1961 299.1125 44.4242 72.8440 563527.5938 9.0090 9.0352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7315000 WRITING COORDINATES TO RESTART FILE AT STEP 7315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7316000 -94.5943 42.4514 -143.547 42.4522 -80.0893 -84.3812 -143.547 -84.3807 11.8911 GPRESSURE: 7316000 -60.4796 91.1442 -160.78 -32.8248 -10.4863 -49.1439 -70.843 -95.4318 -2.30738 PRESSAVG: 7316000 -9.28045 24.4816 25.329 24.4816 8.15363 18.8817 25.3289 18.8817 -5.21286 GPRESSAVG: 7316000 -9.32138 24.5996 25.665 24.5302 8.37481 19.1525 25.3464 19.1063 -5.56345 TIMING: 7316000 CPU: 19286.8, 0.00265689/step Wall: 19286.8, 0.00265689/step, 1.98086 hours remaining, 211.214844 MB of memory in use. ENERGY: 7316000 659.8451 1891.3466 1833.4090 104.5405 -212957.0911 18224.4285 0.0000 0.0000 34408.6782 -155834.8434 297.8786 -190243.5215 -155737.6404 298.3774 -54.2642 -24.4244 563072.2280 -2.1132 -2.1700 LDB: ============= START OF LOAD BALANCING ============== 19290.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19290.8 LDB: =============== DONE WITH MIGRATION ================ 19290.8 LDB: ============= START OF LOAD BALANCING ============== 19291 LDB: Largest compute 5785 load 0.024823 is 20.8% of average load 0.119073 LDB: Average compute 0.001354 is 1.1% of average load 0.119073 LDB: TIME 19291.1 LOAD: AVG 0.119073 MAX 0.170427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 19291.1 LOAD: AVG 0.119073 MAX 0.170427 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 19291.1 LOAD: AVG 0.119073 MAX 0.170427 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19291.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19291.1 PRESSURE: 7317000 116.302 -65.2387 -54.0862 -65.2377 -28.4869 199.697 -54.0865 199.697 -111.348 GPRESSURE: 7317000 124.267 66.0407 -161.198 -111.16 43.0864 138.771 -1.67124 207.214 -101.218 PRESSAVG: 7317000 -15.3564 10.3514 17.921 10.3514 29.9006 -30.3673 17.921 -30.3672 -11.6309 GPRESSAVG: 7317000 -15.342 10.6452 17.9014 10.3666 29.8795 -30.7401 18.4858 -30.6459 -11.5376 TIMING: 7317000 CPU: 19289.4, 0.00260097/step Wall: 19289.4, 0.00260097/step, 1.93844 hours remaining, 211.144531 MB of memory in use. ENERGY: 7317000 638.8628 1896.9246 1842.6543 113.2924 -213077.6386 18356.9227 0.0000 0.0000 34534.1856 -155694.7963 298.9651 -190228.9819 -155604.1279 299.2789 -7.8442 22.0451 563750.7530 0.9711 1.0000 PRESSURE: 7318000 -375.874 116.267 -24.8997 116.267 78.0824 -112.361 -24.8998 -112.36 -223.177 GPRESSURE: 7318000 -258.222 153.397 -70.0608 69.4949 62.798 -114.07 64.4271 -98.9709 -246.05 PRESSAVG: 7318000 -1.99579 1.5558 -9.60299 1.5558 11.4465 22.4957 -9.60301 22.4958 8.04293 GPRESSAVG: 7318000 -1.71265 1.47537 -9.76321 1.56367 11.1173 22.395 -9.74428 22.681 8.00126 TIMING: 7318000 CPU: 19291.9, 0.00256959/step Wall: 19291.9, 0.00256959/step, 1.91434 hours remaining, 211.402344 MB of memory in use. ENERGY: 7318000 662.8233 1852.5051 1846.5596 118.1871 -212526.0764 17846.5893 0.0000 0.0000 34612.0853 -155587.3268 299.6395 -190199.4120 -155498.6539 299.1411 -173.6562 -147.1577 563397.3753 5.8312 5.8020 PRESSURE: 7319000 253.887 54.4794 -11.0249 54.4801 85.5128 -126.583 -11.0249 -126.585 264.871 GPRESSURE: 7319000 289.585 12.4933 -92.5978 98.4772 111.268 -175.479 53.5043 -67.0692 304.774 PRESSAVG: 7319000 -21.2532 30.6683 -20.3264 30.6683 19.0927 -8.53343 -20.3264 -8.53344 14.818 GPRESSAVG: 7319000 -21.3912 30.5278 -20.5053 30.2309 19.3449 -8.01972 -20.0231 -8.41575 15.0774 TIMING: 7319000 CPU: 19294.5, 0.0025659/step Wall: 19294.5, 0.0025659/step, 1.91088 hours remaining, 211.402344 MB of memory in use. ENERGY: 7319000 632.0567 1891.0420 1842.0451 112.2335 -213148.0691 18329.0466 0.0000 0.0000 34688.8102 -155652.8351 300.3037 -190341.6453 -155573.5282 299.4191 201.4239 235.2089 560796.0202 4.2192 4.3437 PRESSURE: 7320000 123.774 -40.0055 -71.8133 -40.0066 159.233 -33.0379 -71.8126 -33.037 -194.842 GPRESSURE: 7320000 199.678 -135.554 -19.2506 0.375433 173.862 8.6469 -117.674 -65.0746 -189.306 PRESSAVG: 7320000 29.2854 8.92492 9.54475 8.92492 -38.0062 -2.10016 9.54474 -2.10018 17.9071 GPRESSAVG: 7320000 29.7006 8.69846 9.80243 9.5706 -38.1378 -1.67262 9.35254 -2.11248 17.8512 TIMING: 7320000 CPU: 19297.1, 0.00259079/step Wall: 19297.1, 0.00259079/step, 1.9287 hours remaining, 211.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7320000 636.7967 1856.0813 1849.7679 103.9851 -212978.4357 18198.6281 0.0000 0.0000 34453.8983 -155879.2784 298.2700 -190333.1767 -155783.0040 299.1737 29.3883 61.4114 560757.0564 3.0621 3.1380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7320000 WRITING COORDINATES TO RESTART FILE AT STEP 7320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19301.1 LDB: ============== END OF LOAD BALANCING =============== 19301.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19301.1 LDB: ============= START OF LOAD BALANCING ============== 19301.4 LDB: Largest compute 5785 load 0.025010 is 21.0% of average load 0.119096 LDB: Average compute 0.001357 is 1.1% of average load 0.119096 LDB: TIME 19301.4 LOAD: AVG 0.119096 MAX 0.170211 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.719 MB LDB: TIME 19301.4 LOAD: AVG 0.119096 MAX 0.170211 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.922 MB LDB: TIME 19301.4 LOAD: AVG 0.119096 MAX 0.170211 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.922 MB LDB: ============== END OF LOAD BALANCING =============== 19301.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19301.4 PRESSURE: 7321000 -131.199 -74.8167 -88.759 -74.8151 -10.4403 -105.64 -88.7595 -105.64 -234.787 GPRESSURE: 7321000 -118.986 -109.288 -126.06 8.48293 60.2177 -78.9634 -56.0467 -131.14 -227.31 PRESSAVG: 7321000 -0.132315 12.9888 -6.93855 12.9887 -6.18059 1.08859 -6.93857 1.08858 -1.7491 GPRESSAVG: 7321000 -0.220734 13.1864 -6.97049 12.6984 -6.03978 0.562251 -6.95629 1.65727 -1.64932 TIMING: 7321000 CPU: 19299.7, 0.00262339/step Wall: 19299.7, 0.00262339/step, 1.95224 hours remaining, 210.125000 MB of memory in use. ENERGY: 7321000 624.6651 1863.5999 1839.3206 99.1467 -212814.3848 17949.0098 0.0000 0.0000 34515.8646 -155922.7781 298.8065 -190438.6427 -155833.4884 298.1889 -125.4753 -95.3592 560649.6526 -2.6873 -2.6366 PRESSURE: 7322000 -288.675 -91.2366 -41.2702 -91.2358 150.401 -21.9718 -41.2693 -21.972 -221.115 GPRESSURE: 7322000 -201.716 -108.067 -20.8443 -162.332 130.983 50.1914 -10.0197 -42.9233 -190.411 PRESSAVG: 7322000 18.5271 1.16147 -26.8756 1.16148 -19.7989 -5.22379 -26.8756 -5.22378 11.3832 GPRESSAVG: 7322000 18.3193 0.589195 -27.1675 1.42415 -19.6807 -5.53743 -26.6937 -5.33509 11.4099 TIMING: 7322000 CPU: 19302.3, 0.00256837/step Wall: 19302.3, 0.00256837/step, 1.91058 hours remaining, 210.125000 MB of memory in use. ENERGY: 7322000 634.1639 1866.5492 1849.5659 120.1694 -212756.9347 18083.4415 0.0000 0.0000 34501.0404 -155702.0043 298.6782 -190203.0447 -155609.0624 299.1390 -119.7964 -87.0480 562466.4604 3.3705 3.3495 PRESSURE: 7323000 75.3057 -8.2067 -40.6239 -8.20655 90.0973 -61.8884 -40.6239 -61.8874 246.744 GPRESSURE: 7323000 83.0383 -47.4423 -94.0499 40.785 150.873 -166.083 -28.9337 -30.8366 277.175 PRESSAVG: 7323000 3.99941 1.7125 -3.38053 1.71252 23.6279 8.33834 -3.38054 8.33829 -6.94881 GPRESSAVG: 7323000 4.11187 1.79296 -3.2572 1.70735 23.3905 8.63277 -3.79589 8.14655 -7.0832 TIMING: 7323000 CPU: 19304.9, 0.00260331/step Wall: 19304.9, 0.00260331/step, 1.93585 hours remaining, 210.125000 MB of memory in use. ENERGY: 7323000 627.9337 1916.8676 1819.2672 117.1480 -212895.6842 18301.5881 0.0000 0.0000 34700.2205 -155412.6591 300.4025 -190112.8796 -155324.7863 299.7121 137.3824 170.3618 559800.6301 6.8928 6.8064 PRESSURE: 7324000 -153.709 -108.054 -41.6767 -108.055 -11.8476 -1.4557 -41.6774 -1.45639 -0.629338 GPRESSURE: 7324000 -121.359 -136.771 25.6811 -112.663 18.9176 -67.1226 -127.046 70.3567 33.7616 PRESSAVG: 7324000 -32.218 -9.87711 -8.51562 -9.87712 -7.48101 0.700282 -8.51562 0.700279 22.538 GPRESSAVG: 7324000 -32.2414 -9.6799 -8.231 -9.98678 -7.49691 1.08503 -8.37925 0.794765 22.6621 TIMING: 7324000 CPU: 19307.5, 0.00259018/step Wall: 19307.5, 0.00259018/step, 1.92537 hours remaining, 210.125000 MB of memory in use. ENERGY: 7324000 614.6401 1911.8314 1821.4382 112.8124 -212993.2803 18162.9165 0.0000 0.0000 34763.9335 -155605.7083 300.9540 -190369.6418 -155509.8926 299.9880 -55.3955 -22.8932 563048.6348 -5.7203 -5.6921 LDB: ============= START OF LOAD BALANCING ============== 19311.5 LDB: ============== END OF LOAD BALANCING =============== 19311.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19311.5 LDB: ============= START OF LOAD BALANCING ============== 19311.7 LDB: Largest compute 5785 load 0.024780 is 20.8% of average load 0.119039 LDB: Average compute 0.001353 is 1.1% of average load 0.119039 LDB: TIME 19311.7 LOAD: AVG 0.119039 MAX 0.169293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 19311.7 LOAD: AVG 0.119039 MAX 0.169293 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: TIME 19311.7 LOAD: AVG 0.119039 MAX 0.169293 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: ============== END OF LOAD BALANCING =============== 19311.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19311.8 PRESSURE: 7325000 -320.141 -59.2419 153.573 -59.2417 124.443 -6.60662 153.573 -6.60654 -189.34 GPRESSURE: 7325000 -223.574 -90.7894 168.073 21.6503 161.391 -69.2446 110.973 21.0631 -224.962 PRESSAVG: 7325000 -20.6994 -2.39064 18.4479 -2.39064 27.1128 23.0211 18.448 23.0211 -5.00817 GPRESSAVG: 7325000 -20.9888 -2.15748 18.4454 -2.53203 27.2415 22.6615 18.6521 22.9528 -4.9759 TIMING: 7325000 CPU: 19310, 0.00258071/step Wall: 19310, 0.00258071/step, 1.91761 hours remaining, 211.347656 MB of memory in use. ENERGY: 7325000 640.9693 1905.0811 1815.2617 106.2383 -212831.9113 18118.6740 0.0000 0.0000 34621.2887 -155624.3982 299.7192 -190245.6869 -155534.6025 298.7345 -128.3462 -95.7150 564396.8164 0.4684 0.4256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7325000 WRITING COORDINATES TO RESTART FILE AT STEP 7325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7326000 1.15098 -103.695 52.7418 -103.694 374.688 -19.3829 52.7421 -19.3846 125.034 GPRESSURE: 7326000 61.7316 -7.24471 101.328 -96.8895 361.563 28.1005 43.0075 -50.9812 180.025 PRESSAVG: 7326000 -36.311 10.5096 14.1433 10.5096 24.5397 -13.0675 14.1433 -13.0676 -17.23 GPRESSAVG: 7326000 -36.2278 10.305 13.7219 11.0285 24.3293 -12.8159 14.3798 -12.9267 -17.3844 TIMING: 7326000 CPU: 19312.6, 0.00258457/step Wall: 19312.6, 0.00258457/step, 1.91976 hours remaining, 211.347656 MB of memory in use. ENERGY: 7326000 630.3830 1827.1441 1843.3905 96.5898 -212974.0078 18426.2605 0.0000 0.0000 34758.2302 -155392.0096 300.9047 -190150.2398 -155300.0405 300.0297 166.9576 201.1064 564100.0768 -9.6671 -9.7610 PRESSURE: 7327000 -77.5137 -54.2312 71.2279 -54.2308 -6.1188 -7.19799 71.2278 -7.19945 -127.923 GPRESSURE: 7327000 -98.2035 -138.681 42.4001 -5.76238 25.1774 42.3634 96.6553 -42.2835 -42.7301 PRESSAVG: 7327000 -5.10349 9.51275 23.503 9.51276 13.0439 -8.71562 23.503 -8.71566 -4.99381 GPRESSAVG: 7327000 -4.96122 9.75462 23.3769 9.31833 12.6121 -8.57437 23.4336 -9.47174 -5.01701 TIMING: 7327000 CPU: 19315.2, 0.00256483/step Wall: 19315.2, 0.00256483/step, 1.90438 hours remaining, 211.347656 MB of memory in use. ENERGY: 7327000 679.2768 1914.6723 1829.4159 97.2308 -212914.8261 18187.2855 0.0000 0.0000 34729.7591 -155477.1858 300.6582 -190206.9448 -155381.9692 299.8580 -70.5184 -38.5854 561695.6133 0.9822 0.8780 PRESSURE: 7328000 124.556 -44.3847 60.4726 -44.3831 -99.0329 91.9972 60.4725 91.9975 86.5217 GPRESSURE: 7328000 168.108 -60.2742 93.5907 -51.0315 -79.8905 90.7264 76.1077 133.379 122.814 PRESSAVG: 7328000 -19.6424 2.83875 44.03 2.83875 16.8969 6.18719 44.03 6.18716 -7.4325 GPRESSAVG: 7328000 -19.6794 2.88145 44.1675 2.80357 17.1108 5.77123 43.8999 7.00716 -7.68553 TIMING: 7328000 CPU: 19317.8, 0.00256977/step Wall: 19317.8, 0.00256977/step, 1.90734 hours remaining, 211.347656 MB of memory in use. ENERGY: 7328000 664.1252 1952.9098 1831.0369 109.8161 -213072.8963 18238.7990 0.0000 0.0000 34659.6399 -155616.5693 300.0512 -190276.2093 -155523.1398 299.9139 37.3484 70.3439 563818.7254 -3.3927 -3.4180 LDB: ============= START OF LOAD BALANCING ============== 19321.8 LDB: ============== END OF LOAD BALANCING =============== 19321.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19321.8 LDB: ============= START OF LOAD BALANCING ============== 19322 LDB: Largest compute 5785 load 0.026227 is 22.0% of average load 0.119091 LDB: Average compute 0.001349 is 1.1% of average load 0.119091 LDB: TIME 19322 LOAD: AVG 0.119091 MAX 0.168714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.215 MB LDB: TIME 19322 LOAD: AVG 0.119091 MAX 0.168714 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.215 MB LDB: TIME 19322 LOAD: AVG 0.119091 MAX 0.168714 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.215 MB LDB: ============== END OF LOAD BALANCING =============== 19322 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19322.1 PRESSURE: 7329000 -11.7715 -59.9992 111.321 -60.0002 -244.705 -3.97255 111.32 -3.97338 -208.376 GPRESSURE: 7329000 10.93 -54.3298 186.213 -79.5381 -210.771 24.5864 91.5429 -41.8729 -169.192 PRESSAVG: 7329000 47.7621 7.74947 13.99 7.74946 -5.77202 14.5861 13.99 14.5861 -19.064 GPRESSAVG: 7329000 47.6603 7.26189 13.9037 7.9845 -5.65516 14.8724 13.7927 14.3575 -18.9022 TIMING: 7329000 CPU: 19320.4, 0.00258846/step Wall: 19320.4, 0.00258846/step, 1.92049 hours remaining, 209.589844 MB of memory in use. ENERGY: 7329000 655.9064 1900.7783 1855.5339 100.4901 -213070.8666 18084.0489 0.0000 0.0000 34682.7483 -155791.3608 300.2512 -190474.1090 -155693.1456 299.7317 -154.9510 -123.0108 563645.3685 7.6420 7.7010 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7330000 WRITING COORDINATES TO RESTART FILE AT STEP 7330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7330000 -131.302 27.0814 3.78564 27.0814 144.656 -23.9452 3.78553 -23.947 -113.448 GPRESSURE: 7330000 -52.8112 -35.8102 -6.61846 86.8212 100.841 17.2528 -4.65055 -38.2084 -51.3917 PRESSAVG: 7330000 14.8242 19.8949 -6.77536 19.8948 28.9949 12.4459 -6.77534 12.4459 -34.6187 GPRESSAVG: 7330000 14.693 21.0545 -6.62335 19.3543 28.7137 12.5034 -6.72777 12.6348 -34.4216 TIMING: 7330000 CPU: 19323, 0.0026248/step Wall: 19323, 0.0026248/step, 1.94673 hours remaining, 209.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7330000 641.3336 1906.0686 1843.9169 114.1442 -212713.4627 18052.6637 0.0000 0.0000 34476.7089 -155678.6267 298.4675 -190155.3356 -155583.6886 299.4241 -33.3648 -1.1207 561901.1858 3.0668 2.9950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7330000 PRESSURE: 7331000 108.26 18.5223 4.50344 18.5222 48.3933 46.3201 4.5028 46.3206 148.923 GPRESSURE: 7331000 165.032 20.6679 93.8338 72.7333 104.743 101.057 -67.6426 -2.23867 132.493 PRESSAVG: 7331000 14.8561 6.65662 10.0135 6.6566 -66.8735 16.9314 10.0135 16.9314 50.6054 GPRESSAVG: 7331000 14.9355 6.14112 9.63304 6.78392 -66.6928 16.8057 9.70329 17.3207 50.3766 TIMING: 7331000 CPU: 19325.6, 0.00258027/step Wall: 19325.6, 0.00258027/step, 1.91298 hours remaining, 209.589844 MB of memory in use. ENERGY: 7331000 636.9488 1902.1995 1852.2646 117.7492 -213381.3626 18421.5735 0.0000 0.0000 34668.2477 -155782.3793 300.1257 -190450.6270 -155679.4753 298.8596 101.8590 134.0892 562283.2497 -0.4707 -0.4602 PRESSURE: 7332000 61.8037 -91.9177 -16.6111 -91.9179 410.064 -51.2006 -16.6124 -51.2025 -196.305 GPRESSURE: 7332000 85.551 -55.5753 -19.2042 -121.538 427.876 -218.471 -3.11248 -17.1496 -124.322 PRESSAVG: 7332000 -25.6007 -26.8926 12.5579 -26.8926 -3.02429 27.3232 12.5579 27.3231 7.46146 GPRESSAVG: 7332000 -25.8095 -27.0393 12.8117 -27.0258 -2.80309 27.522 12.7252 27.0838 7.49481 TIMING: 7332000 CPU: 19328.1, 0.002571/step Wall: 19328.1, 0.002571/step, 1.9054 hours remaining, 209.589844 MB of memory in use. ENERGY: 7332000 608.3878 1911.5016 1859.2058 96.0895 -213258.2350 18347.3498 0.0000 0.0000 34535.7553 -155899.9452 298.9787 -190435.7005 -155806.1839 298.9489 91.8541 129.7016 563056.2353 -7.0545 -7.0393 LDB: ============= START OF LOAD BALANCING ============== 19332.2 LDB: ============== END OF LOAD BALANCING =============== 19332.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19332.2 LDB: ============= START OF LOAD BALANCING ============== 19332.4 LDB: Largest compute 5785 load 0.025381 is 21.3% of average load 0.119145 LDB: Average compute 0.001350 is 1.1% of average load 0.119145 LDB: TIME 19332.4 LOAD: AVG 0.119145 MAX 0.17212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 19332.4 LOAD: AVG 0.119145 MAX 0.17212 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 19332.4 LOAD: AVG 0.119145 MAX 0.17212 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: ============== END OF LOAD BALANCING =============== 19332.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19332.4 PRESSURE: 7333000 -129.378 -5.36497 47.7258 -5.36525 -192.695 178.695 47.727 178.694 -337.051 GPRESSURE: 7333000 -71.8884 -33.8822 30.4361 -18.8066 -167.489 139.858 60.2232 200.57 -324.936 PRESSAVG: 7333000 30.2172 10.3864 -7.27795 10.3864 -32.2946 5.67504 -7.27793 5.6751 -3.05256 GPRESSAVG: 7333000 30.3613 10.6647 -6.98329 10.2331 -32.364 5.86577 -7.33231 5.47663 -3.09874 TIMING: 7333000 CPU: 19330.7, 0.00259793/step Wall: 19330.7, 0.00259793/step, 1.92463 hours remaining, 211.347656 MB of memory in use. ENERGY: 7333000 681.9311 1862.8238 1828.5047 107.5143 -212726.7141 17944.7313 0.0000 0.0000 34547.2695 -155753.9395 299.0784 -190301.2090 -155659.2134 298.9114 -219.7079 -188.1045 562083.5343 -1.7100 -1.7005 PRESSURE: 7334000 -209.102 44.6182 -101.888 44.6197 18.2302 -47.5401 -101.889 -47.5414 -184.674 GPRESSURE: 7334000 -142.429 77.7179 -48.065 31.6179 34.7947 -82.9645 -141.26 51.7867 -169.396 PRESSAVG: 7334000 6.45217 7.00605 -18.0081 7.00605 -5.20916 0.314622 -18.0081 0.314611 -15.0353 GPRESSAVG: 7334000 6.42882 6.72701 -17.9294 7.44632 -5.30115 0.287796 -18.0225 0.519342 -14.9743 TIMING: 7334000 CPU: 19333.3, 0.00257068/step Wall: 19333.3, 0.00257068/step, 1.90373 hours remaining, 211.808594 MB of memory in use. ENERGY: 7334000 633.1970 1833.9856 1835.5892 118.3575 -212772.9101 18048.9755 0.0000 0.0000 34431.1987 -155871.6066 298.0735 -190302.8053 -155779.0008 298.7983 -125.1818 -92.3433 562441.6547 -4.5974 -4.6155 PRESSURE: 7335000 -7.56659 -70.9128 -203.961 -70.9133 -93.8997 -100.738 -203.961 -100.737 10.3527 GPRESSURE: 7335000 -11.9002 131.219 -150.773 -58.1119 -29.0057 -23.2148 -116.315 -101.14 52.0082 PRESSAVG: 7335000 -14.0189 32.4377 -10.7609 32.4377 10.6139 18.9374 -10.7608 18.9374 -3.89719 GPRESSAVG: 7335000 -14.2068 32.5961 -11.0574 32.2333 10.6511 18.6564 -10.553 19.1898 -4.04184 TIMING: 7335000 CPU: 19335.9, 0.00258507/step Wall: 19335.9, 0.00258507/step, 1.91367 hours remaining, 211.808594 MB of memory in use. ENERGY: 7335000 636.9279 1889.2754 1835.9846 94.4857 -212608.9015 17966.2699 0.0000 0.0000 34747.0777 -155438.8803 300.8081 -190185.9580 -155344.8562 299.1776 -30.3712 3.7008 561914.0478 -2.4341 -2.5325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7335000 WRITING COORDINATES TO RESTART FILE AT STEP 7335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7336000 -55.5328 44.2984 161.53 44.2989 64.2174 -94.7588 161.531 -94.7596 -93.4313 GPRESSURE: 7336000 -38.007 19.7855 155.049 104.19 104.282 -58.168 197.295 -79.5997 -58.2111 PRESSAVG: 7336000 -16.3169 13.4582 1.91788 13.4582 -19.5334 -23.2244 1.91785 -23.2244 36.9765 GPRESSAVG: 7336000 -15.89 13.5076 2.25228 13.2944 -19.5307 -23.2806 1.70604 -23.1488 36.9159 TIMING: 7336000 CPU: 19338.5, 0.00262302/step Wall: 19338.5, 0.00262302/step, 1.94104 hours remaining, 211.808594 MB of memory in use. ENERGY: 7336000 620.8990 1864.0748 1853.9796 105.9756 -212873.0056 18243.2249 0.0000 0.0000 34631.2762 -155553.5755 299.8056 -190184.8517 -155450.0292 300.4270 -28.2489 2.6880 562177.1287 0.3754 0.4984 LDB: ============= START OF LOAD BALANCING ============== 19342.5 LDB: ============== END OF LOAD BALANCING =============== 19342.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19342.5 LDB: ============= START OF LOAD BALANCING ============== 19342.8 LDB: Largest compute 5785 load 0.024933 is 20.9% of average load 0.119106 LDB: Average compute 0.001352 is 1.1% of average load 0.119106 LDB: TIME 19342.8 LOAD: AVG 0.119106 MAX 0.171431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.539 MB LDB: TIME 19342.8 LOAD: AVG 0.119106 MAX 0.171431 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.543 MB LDB: TIME 19342.8 LOAD: AVG 0.119106 MAX 0.171431 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19342.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19342.8 PRESSURE: 7337000 76.9867 10.2347 80.1428 10.2343 -22.9462 9.79643 80.1424 9.79487 110.904 GPRESSURE: 7337000 92.8735 -116.387 103.821 84.1111 50.9365 84.2995 114.574 23.1039 124.766 PRESSAVG: 7337000 11.5606 2.3669 32.716 2.36697 -16.2206 -2.9028 32.7161 -2.90281 4.4135 GPRESSAVG: 7337000 11.5466 2.38032 32.5561 2.77141 -16.311 -3.02263 32.6436 -3.04061 4.55679 TIMING: 7337000 CPU: 19341.1, 0.00258346/step Wall: 19341.1, 0.00258346/step, 1.91104 hours remaining, 210.066406 MB of memory in use. ENERGY: 7337000 636.6349 1922.3080 1828.5793 101.5828 -213008.9287 18230.9992 0.0000 0.0000 34615.4155 -155673.4089 299.6683 -190288.8244 -155578.7558 299.5640 54.9816 89.5253 563502.2457 -0.0822 -0.0692 PRESSURE: 7338000 38.4891 165.669 23.7539 165.669 105.115 -11.5827 23.7538 -11.5815 109.656 GPRESSURE: 7338000 70.8618 168.128 4.18473 233.565 144.844 49.5729 52.3989 -14.0275 140.353 PRESSAVG: 7338000 -0.733448 -3.4845 1.49943 -3.48449 0.783674 -40.1404 1.4994 -40.1404 10.9818 GPRESSAVG: 7338000 -0.705828 -3.14508 1.5599 -3.66024 1.11098 -40.1843 1.54621 -40.4581 10.9205 TIMING: 7338000 CPU: 19343.7, 0.00257169/step Wall: 19343.7, 0.00257169/step, 1.90162 hours remaining, 210.066406 MB of memory in use. ENERGY: 7338000 646.2893 1871.7731 1838.1802 124.5586 -213366.9623 18451.9653 0.0000 0.0000 34803.8525 -155630.3434 301.2996 -190434.1958 -155541.0156 299.4106 84.4201 118.6865 561086.8240 3.6773 3.7752 PRESSURE: 7339000 259.048 -7.90911 -88.282 -7.90959 -21.5873 19.8617 -88.2824 19.8638 192.352 GPRESSURE: 7339000 325.616 -38.3929 -78.9375 72.4713 2.57324 14.6181 -65.1448 -21.2816 201.927 PRESSAVG: 7339000 24.8462 12.2362 -20.1718 12.2362 -3.52406 26.2316 -20.1718 26.2316 -3.11227 GPRESSAVG: 7339000 24.5379 12.28 -20.0147 12.4988 -3.63789 26.7537 -20.0372 25.9153 -2.99041 TIMING: 7339000 CPU: 19346.2, 0.00257373/step Wall: 19346.2, 0.00257373/step, 1.90242 hours remaining, 210.066406 MB of memory in use. ENERGY: 7339000 669.1288 1936.2241 1809.8774 110.4119 -212722.5290 18182.3283 0.0000 0.0000 34748.6575 -155265.9010 300.8218 -190014.5585 -155176.4445 300.2769 143.2711 176.7055 563197.2135 6.0700 5.9699 PRESSURE: 7340000 -86.7435 127.978 12.3307 127.979 -227.368 -80.6732 12.3311 -80.6737 250.244 GPRESSURE: 7340000 -75.9764 112.275 29.2898 195.571 -145.73 -59.8432 -59.1783 -74.088 258.174 PRESSAVG: 7340000 25.6222 2.09248 -25.8436 2.09251 16.5991 19.4237 -25.8436 19.4237 -33.5638 GPRESSAVG: 7340000 25.6683 2.3896 -26.3006 1.59375 16.6185 18.8078 -26.1159 19.5639 -33.8173 TIMING: 7340000 CPU: 19348.8, 0.00259774/step Wall: 19348.8, 0.00259774/step, 1.91944 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7340000 698.2802 1964.9737 1816.7203 103.3227 -212690.3897 18123.9480 0.0000 0.0000 34815.0445 -155168.1005 301.3965 -189983.1449 -155075.4147 300.9909 -21.2889 12.1560 562573.1902 2.8858 2.8232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7340000 WRITING COORDINATES TO RESTART FILE AT STEP 7340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19352.9 LDB: ============== END OF LOAD BALANCING =============== 19352.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19352.9 LDB: ============= START OF LOAD BALANCING ============== 19353.1 LDB: Largest compute 5785 load 0.026252 is 22.0% of average load 0.119125 LDB: Average compute 0.001346 is 1.1% of average load 0.119125 LDB: TIME 19353.1 LOAD: AVG 0.119125 MAX 0.171451 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 19353.1 LOAD: AVG 0.119125 MAX 0.171451 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: TIME 19353.1 LOAD: AVG 0.119125 MAX 0.171451 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19353.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19353.1 PRESSURE: 7341000 -16.1782 -0.752904 13.5552 -0.75276 -75.0834 -217.163 13.5554 -217.164 -48.0075 GPRESSURE: 7341000 14.172 -3.98427 -102.543 -27.9254 -45.9077 -158.273 73.4757 -212.819 -11.32 PRESSAVG: 7341000 10.6607 4.86628 12.6707 4.86628 -26.5297 -15.6768 12.6707 -15.6769 6.63969 GPRESSAVG: 7341000 10.5315 4.52128 13.0693 5.08172 -26.459 -15.5878 12.772 -15.627 6.68087 TIMING: 7341000 CPU: 19351.4, 0.00260349/step Wall: 19351.4, 0.00260349/step, 1.92297 hours remaining, 210.835938 MB of memory in use. ENERGY: 7341000 646.7968 1913.6274 1842.0018 111.8533 -212835.8814 18157.2905 0.0000 0.0000 34982.8488 -155181.4628 302.8492 -190164.3115 -155084.9241 300.6070 -46.4231 -14.3519 562428.1507 -3.0764 -3.0822 PRESSURE: 7342000 22.3584 79.8144 39.0751 79.8136 -158.013 -115.856 39.0755 -115.857 35.8466 GPRESSURE: 7342000 36.6827 122.176 33.2297 11.5533 -116.313 -32.3241 108.122 -169.566 79.9839 PRESSAVG: 7342000 -8.43437 27.0342 7.31786 27.0342 -7.25059 -25.7847 7.31787 -25.7847 25.1187 GPRESSAVG: 7342000 -8.24534 27.1773 7.04544 26.9753 -7.16428 -25.0733 7.67663 -26.058 25.0188 TIMING: 7342000 CPU: 19354, 0.00258194/step Wall: 19354, 0.00258194/step, 1.90633 hours remaining, 211.035156 MB of memory in use. ENERGY: 7342000 642.2899 1924.0927 1848.1061 99.8828 -212553.3338 18080.0287 0.0000 0.0000 34660.1898 -155298.7438 300.0559 -189958.9336 -155203.3711 300.0434 -33.2695 0.1178 563289.2376 3.1446 3.2031 PRESSURE: 7343000 171.376 87.6585 12.6838 87.6578 -43.8162 49.3762 12.6844 49.3755 259.958 GPRESSURE: 7343000 194.298 97.1614 -34.7911 37.4607 15.3105 23.3333 65.5917 30.5145 278.688 PRESSAVG: 7343000 -15.6441 5.80834 -0.460312 5.80833 31.5002 -42.2514 -0.460254 -42.2515 -3.16652 GPRESSAVG: 7343000 -15.6524 6.33649 -0.112111 5.66952 31.4639 -42.8 -0.683371 -42.1533 -3.05053 TIMING: 7343000 CPU: 19356.6, 0.0025933/step Wall: 19356.6, 0.0025933/step, 1.914 hours remaining, 211.035156 MB of memory in use. ENERGY: 7343000 640.2489 1879.6905 1840.6595 114.9716 -213134.9190 18505.7193 0.0000 0.0000 34480.9592 -155672.6701 298.5043 -190153.6293 -155567.7864 299.8759 129.1726 162.7656 562536.5380 4.2299 4.2537 PRESSURE: 7344000 8.10745 -92.8143 -91.2883 -92.8136 -321.991 207.416 -91.2891 207.415 86.9806 GPRESSURE: 7344000 -12.5729 -63.7544 -47.5153 -160.419 -251.058 204.201 -70.1026 182.659 129.29 PRESSAVG: 7344000 -23.3928 3.45945 -8.82962 3.4595 50.7765 -4.94798 -8.82958 -4.94795 -25.7586 GPRESSAVG: 7344000 -23.4278 2.7286 -8.60128 3.4593 50.6364 -5.19877 -9.19403 -4.37022 -25.6371 TIMING: 7344000 CPU: 19359.2, 0.00259945/step Wall: 19359.2, 0.00259945/step, 1.91782 hours remaining, 211.035156 MB of memory in use. ENERGY: 7344000 647.3234 1870.9695 1824.4263 101.3285 -212558.3990 18125.0696 0.0000 0.0000 34335.5535 -155653.7282 297.2455 -189989.2817 -155557.9897 299.1034 -75.6343 -44.7805 561796.1627 0.5417 0.5238 LDB: ============= START OF LOAD BALANCING ============== 19363.2 LDB: ============== END OF LOAD BALANCING =============== 19363.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19363.2 LDB: ============= START OF LOAD BALANCING ============== 19363.5 LDB: Largest compute 5785 load 0.026437 is 22.2% of average load 0.119058 LDB: Average compute 0.001355 is 1.1% of average load 0.119058 LDB: TIME 19363.5 LOAD: AVG 0.119058 MAX 0.168775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.414 MB LDB: TIME 19363.5 LOAD: AVG 0.119058 MAX 0.168775 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: TIME 19363.5 LOAD: AVG 0.119058 MAX 0.168775 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19363.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19363.5 PRESSURE: 7345000 -105.109 -5.70336 71.191 -5.7038 217.477 101.218 71.1911 101.218 -86.4328 GPRESSURE: 7345000 -62.3161 -59.7458 33.2116 -43.1349 187.596 8.42541 93.8767 133.674 4.14795 PRESSAVG: 7345000 -37.1835 29.3959 -22.8606 29.3959 -9.32976 4.43912 -22.8606 4.43911 62.3611 GPRESSAVG: 7345000 -37.3446 30.0139 -23.4598 29.2422 -9.25088 4.71991 -22.0646 3.95446 62.2104 TIMING: 7345000 CPU: 19361.8, 0.00258591/step Wall: 19361.8, 0.00258591/step, 1.90711 hours remaining, 210.578125 MB of memory in use. ENERGY: 7345000 638.0621 1871.6544 1857.0501 128.6561 -213159.9547 18215.0046 0.0000 0.0000 34549.9422 -155899.5851 299.1015 -190449.5274 -155809.8685 298.7987 8.6448 43.1427 562494.3961 5.2826 5.2050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7345000 WRITING COORDINATES TO RESTART FILE AT STEP 7345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7346000 -40.2796 83.2816 -18.7169 83.2811 43.8576 33.8108 -18.7167 33.8111 -31.2592 GPRESSURE: 7346000 -8.42948 -11.2021 13.4326 129.922 24.1303 137.388 -47.6698 -33.9096 53.0036 PRESSAVG: 7346000 -14.7465 -30.0987 -13.5329 -30.0987 10.8205 25.7604 -13.5329 25.7605 17.433 GPRESSAVG: 7346000 -14.5707 -30.3775 -13.3277 -29.7469 10.8569 26.0833 -13.886 25.7133 17.3471 TIMING: 7346000 CPU: 19364.5, 0.00265738/step Wall: 19364.5, 0.00265738/step, 1.95908 hours remaining, 210.703125 MB of memory in use. ENERGY: 7346000 632.7794 1907.1193 1816.9508 97.4299 -212527.5903 18092.8845 0.0000 0.0000 34703.6286 -155276.7978 300.4320 -189980.4263 -155185.7408 299.6559 -9.2271 22.9015 563250.4727 4.5023 4.5444 PRESSURE: 7347000 -25.2026 -251.742 52.067 -251.743 107.536 22.0046 52.068 22.005 -288.432 GPRESSURE: 7347000 74.0558 -212.014 19.1517 -239.512 90.1837 95.9508 -18.382 59.8304 -272.107 PRESSAVG: 7347000 -3.88045 -10.822 15.3527 -10.8219 20.4755 -15.3542 15.3527 -15.3542 -12.2677 GPRESSAVG: 7347000 -3.72112 -10.3731 15.7865 -11.1338 20.322 -15.5804 15.2394 -15.5015 -12.2124 TIMING: 7347000 CPU: 19367, 0.0025694/step Wall: 19367, 0.0025694/step, 1.89351 hours remaining, 210.703125 MB of memory in use. ENERGY: 7347000 594.0459 1864.0178 1813.4182 124.8124 -212848.1657 17969.9284 0.0000 0.0000 34630.4395 -155851.5036 299.7984 -190481.9430 -155751.7126 299.2741 -68.6996 -35.9559 562090.5902 1.4424 1.4628 PRESSURE: 7348000 45.1443 -131.168 -69.569 -131.167 -76.0074 -88.5267 -69.5684 -88.5275 -213.109 GPRESSURE: 7348000 17.6429 -101.888 -128.479 -48.6669 -46.4043 -143.204 -36.7963 -92.9992 -126.726 PRESSAVG: 7348000 19.2457 7.13029 -20.1782 7.13032 -11.4035 1.74376 -20.1782 1.74376 1.82606 GPRESSAVG: 7348000 19.2013 6.76938 -20.8445 7.20669 -11.353 1.65493 -19.4443 2.14731 1.68147 TIMING: 7348000 CPU: 19369.6, 0.00257785/step Wall: 19369.6, 0.00257785/step, 1.89902 hours remaining, 210.703125 MB of memory in use. ENERGY: 7348000 645.8989 1881.2145 1846.5283 117.0255 -212984.9792 18141.5844 0.0000 0.0000 34399.1449 -155953.5826 297.7960 -190352.7275 -155852.4915 298.6527 -81.3239 -51.8291 562532.7278 3.2227 3.1766 LDB: ============= START OF LOAD BALANCING ============== 19373.6 LDB: ============== END OF LOAD BALANCING =============== 19373.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19373.6 LDB: ============= START OF LOAD BALANCING ============== 19373.9 LDB: Largest compute 5785 load 0.025882 is 21.7% of average load 0.119018 LDB: Average compute 0.001354 is 1.1% of average load 0.119018 LDB: TIME 19373.9 LOAD: AVG 0.119018 MAX 0.173481 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19373.9 LOAD: AVG 0.119018 MAX 0.173481 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 19373.9 LOAD: AVG 0.119018 MAX 0.173481 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 19373.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19373.9 PRESSURE: 7349000 -142.295 93.6258 -145.451 93.6262 74.238 -27.3836 -145.45 -27.3838 9.81417 GPRESSURE: 7349000 -98.1589 75.4524 -121.441 83.1456 6.8397 44.3446 -205.279 -60.2521 126.919 PRESSAVG: 7349000 -11.6069 58.1648 -13.9923 58.1649 -6.85019 -8.48587 -13.9923 -8.48594 15.1675 GPRESSAVG: 7349000 -11.4378 58.0049 -13.7642 58.2684 -6.89064 -8.79342 -14.7531 -8.58929 15.1032 TIMING: 7349000 CPU: 19372.2, 0.00259273/step Wall: 19372.2, 0.00259273/step, 1.90926 hours remaining, 209.554688 MB of memory in use. ENERGY: 7349000 647.4890 1846.2979 1822.1954 110.5877 -213367.7074 18258.9113 0.0000 0.0000 34406.4003 -156275.8257 297.8589 -190682.2260 -156186.2259 298.1097 -19.4143 11.8667 561041.2368 -1.0965 -1.0751 PRESSURE: 7350000 -49.1712 160.736 27.5379 160.737 -25.6873 -38.0664 27.5384 -38.0663 -166.776 GPRESSURE: 7350000 -38.6379 186.823 39.1333 132.593 0.59397 -14.0608 8.63873 -48.0533 -97.3437 PRESSAVG: 7350000 -18.7758 18.1049 -37.5326 18.1049 16.2738 15.8053 -37.5326 15.8054 17.2915 GPRESSAVG: 7350000 -18.8967 18.1391 -37.5553 18.1811 16.3039 16.355 -37.2284 15.3537 17.4558 TIMING: 7350000 CPU: 19374.8, 0.00257106/step Wall: 19374.8, 0.00257106/step, 1.89259 hours remaining, 209.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7350000 636.2160 1881.1326 1865.4282 108.7058 -212940.1228 18000.0331 0.0000 0.0000 34354.4750 -156094.1321 297.4093 -190448.6072 -155997.7438 297.8610 -80.5449 -45.1292 561664.2599 4.9298 4.9544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7350000 WRITING COORDINATES TO RESTART FILE AT STEP 7350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7351000 171.938 -37.8654 -39.3327 -37.8662 127.598 -255.087 -39.3322 -255.087 158.547 GPRESSURE: 7351000 248.378 -0.458788 -13.5752 -84.0854 150.761 -218.069 -41.6066 -266.77 148.05 PRESSAVG: 7351000 4.62963 26.2244 -35.8033 26.2245 3.9626 6.32889 -35.8033 6.32887 -1.10548 GPRESSAVG: 7351000 4.45769 26.0974 -36.3343 26.4428 4.00573 6.61008 -35.6726 6.59106 -1.00293 TIMING: 7351000 CPU: 19377.4, 0.00262768/step Wall: 19377.4, 0.00262768/step, 1.93354 hours remaining, 209.554688 MB of memory in use. ENERGY: 7351000 621.5570 1869.6885 1859.2632 115.2990 -213092.5175 18202.5499 0.0000 0.0000 34312.5870 -156111.5730 297.0467 -190424.1600 -156021.3198 297.7784 152.6944 182.3964 560297.5478 2.4956 2.4868 PRESSURE: 7352000 -35.3575 238.469 53.5615 238.469 -314.236 -96.7463 53.561 -96.7457 -120.415 GPRESSURE: 7352000 6.7106 282.01 7.5143 202.502 -308.14 -101.396 77.5034 -93.8793 -64.4182 PRESSAVG: 7352000 26.8991 -14.0266 17.3055 -14.0266 -22.816 -19.4829 17.3055 -19.483 -7.22505 GPRESSAVG: 7352000 26.9893 -13.5278 17.7055 -14.8801 -22.7566 -20.0613 17.2332 -19.6374 -7.10147 TIMING: 7352000 CPU: 19380, 0.00256871/step Wall: 19380, 0.00256871/step, 1.88943 hours remaining, 209.554688 MB of memory in use. ENERGY: 7352000 650.6416 1908.6244 1838.7652 109.8281 -213065.8873 17948.1901 0.0000 0.0000 34622.3006 -155987.5374 299.7279 -190609.8379 -155885.7079 298.3469 -156.6697 -121.9493 560931.3448 -1.0473 -0.9563 LDB: ============= START OF LOAD BALANCING ============== 19384 LDB: ============== END OF LOAD BALANCING =============== 19384 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19384 LDB: ============= START OF LOAD BALANCING ============== 19384.2 LDB: Largest compute 5785 load 0.024100 is 20.2% of average load 0.119082 LDB: Average compute 0.001347 is 1.1% of average load 0.119082 LDB: TIME 19384.2 LOAD: AVG 0.119082 MAX 0.172371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19384.2 LOAD: AVG 0.119082 MAX 0.172371 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 19384.2 LOAD: AVG 0.119082 MAX 0.172371 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19384.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19384.2 PRESSURE: 7353000 -49.8873 -116.193 -8.24191 -116.193 182.968 -74.3565 -8.2425 -74.3563 -12.0416 GPRESSURE: 7353000 -53.9287 -76.4493 12.9901 -160.585 216.18 -62.4683 -40.9788 -123.156 58.7829 PRESSAVG: 7353000 -35.4071 -14.5292 10.2689 -14.5292 14.1368 -13.6899 10.2689 -13.6899 16.2343 GPRESSAVG: 7353000 -35.864 -14.9622 10.0207 -13.8762 14.2566 -13.5266 10.0687 -13.8284 16.5338 TIMING: 7353000 CPU: 19382.5, 0.00257473/step Wall: 19382.5, 0.00257473/step, 1.89314 hours remaining, 211.347656 MB of memory in use. ENERGY: 7353000 664.3496 1869.7983 1829.8228 99.9309 -213472.4041 18361.0761 0.0000 0.0000 34677.6912 -155969.7351 300.2074 -190647.4263 -155878.7799 298.5991 40.3465 73.6780 561403.4628 -1.6786 -1.6912 PRESSURE: 7354000 76.9831 -185.826 192.734 -185.825 129.044 37.7719 192.732 37.7733 385.218 GPRESSURE: 7354000 90.5274 -169.113 162.962 -132.449 197.31 25.997 133.257 71.2209 405.525 PRESSAVG: 7354000 -11.1464 14.3701 34.4479 14.3701 25.1287 -20.4432 34.4479 -20.4431 -17.7015 GPRESSAVG: 7354000 -11.0878 14.9234 34.9349 14.5677 25.2078 -20.682 34.2153 -20.1547 -17.8809 TIMING: 7354000 CPU: 19385.1, 0.00256937/step Wall: 19385.1, 0.00256937/step, 1.88849 hours remaining, 211.347656 MB of memory in use. ENERGY: 7354000 651.7273 1926.2526 1836.1597 95.8301 -213632.0403 18632.1635 0.0000 0.0000 34397.9125 -156091.9946 297.7854 -190489.9072 -156000.6809 298.2778 197.0818 231.1208 561545.4050 -1.2397 -1.2536 PRESSURE: 7355000 287.558 32.7364 103.807 32.7359 -114.625 -79.2112 103.808 -79.2091 57.9779 GPRESSURE: 7355000 292.636 -9.07009 78.5164 56.8047 -73.6498 -46.9875 136.16 -61.0276 106.828 PRESSAVG: 7355000 22.5503 17.2161 0.703174 17.2161 12.3778 -5.23445 0.703156 -5.23445 -25.8657 GPRESSAVG: 7355000 22.6771 16.9787 0.707708 17.315 12.463 -4.85512 0.589747 -5.72019 -26.0878 TIMING: 7355000 CPU: 19387.7, 0.00258091/step Wall: 19387.7, 0.00258091/step, 1.89625 hours remaining, 211.347656 MB of memory in use. ENERGY: 7355000 625.4618 1938.1207 1839.0343 108.1300 -213431.6084 18332.8240 0.0000 0.0000 34672.1388 -155915.8987 300.1594 -190588.0375 -155837.1418 298.6527 76.9702 108.6047 561612.1088 3.0208 3.0175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7355000 WRITING COORDINATES TO RESTART FILE AT STEP 7355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7356000 -159.426 -48.6939 -7.35755 -48.6944 -388.347 -140.859 -7.35756 -140.859 -230.612 GPRESSURE: 7356000 -92.4806 -32.8167 18.0004 -58.3247 -372.096 -155.512 -6.38914 -137.859 -220.016 PRESSAVG: 7356000 -1.71559 0.477683 47.7669 0.477678 8.25831 -24.675 47.7669 -24.675 15.3941 GPRESSAVG: 7356000 -1.67044 0.520033 47.1744 0.622376 8.0124 -25.1424 48.2578 -24.6712 15.5953 TIMING: 7356000 CPU: 19390.3, 0.00264274/step Wall: 19390.3, 0.00264274/step, 1.94094 hours remaining, 211.347656 MB of memory in use. ENERGY: 7356000 670.5712 1848.5603 1836.0965 107.2233 -212867.0980 17987.5193 0.0000 0.0000 34566.8983 -155850.2292 299.2483 -190417.1275 -155750.5949 299.0209 -259.4616 -228.1974 563315.3234 7.3123 7.3124 LDB: ============= START OF LOAD BALANCING ============== 19394.3 LDB: ============== END OF LOAD BALANCING =============== 19394.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19394.4 LDB: ============= START OF LOAD BALANCING ============== 19394.6 LDB: Largest compute 5785 load 0.024551 is 20.6% of average load 0.119155 LDB: Average compute 0.001353 is 1.1% of average load 0.119155 LDB: TIME 19394.6 LOAD: AVG 0.119155 MAX 0.17182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.117 MB LDB: TIME 19394.6 LOAD: AVG 0.119155 MAX 0.17182 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 19394.6 LOAD: AVG 0.119155 MAX 0.17182 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19394.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19394.6 PRESSURE: 7357000 248.189 4.56798 -35.4851 4.56777 -117.272 -59.0741 -35.4843 -59.0742 32.8108 GPRESSURE: 7357000 253.717 3.47323 -6.3661 46.1291 -107.976 -18.8653 -47.8976 -41.9781 128.15 PRESSAVG: 7357000 14.8732 -4.98928 4.5069 -4.98925 17.3651 -28.7983 4.50686 -28.7983 -20.9685 GPRESSAVG: 7357000 15.0304 -4.96615 4.64221 -5.28957 17.3975 -29.0852 4.34713 -28.6179 -21.2565 TIMING: 7357000 CPU: 19392.9, 0.00258093/step Wall: 19392.9, 0.00258093/step, 1.89483 hours remaining, 212.101562 MB of memory in use. ENERGY: 7357000 650.5090 1888.8349 1827.3238 106.9512 -213213.8135 18244.0590 0.0000 0.0000 34489.0963 -156007.0392 298.5748 -190496.1356 -155910.5063 298.3414 54.5759 91.2968 559907.6566 3.7566 3.7238 PRESSURE: 7358000 -63.7898 35.0501 -35.5594 35.049 157.4 -172.5 -35.5601 -172.499 -103.114 GPRESSURE: 7358000 -53.2541 -42.3462 -6.95898 19.9017 191.166 -133.266 -36.4432 -204.418 -48.0328 PRESSAVG: 7358000 5.96321 23.3849 3.60803 23.3849 -3.00989 1.91594 3.60799 1.91592 -4.14306 GPRESSAVG: 7358000 6.06787 23.495 3.99152 23.3734 -3.26235 2.67829 3.64474 1.56868 -3.79964 TIMING: 7358000 CPU: 19395.5, 0.00256342/step Wall: 19395.5, 0.00256342/step, 1.88126 hours remaining, 212.558594 MB of memory in use. ENERGY: 7358000 641.4986 1983.6117 1828.7593 111.5179 -213236.4117 18359.5871 0.0000 0.0000 34600.9296 -155710.5075 299.5429 -190311.4371 -155613.3526 299.0841 -3.1681 29.9596 564235.3506 -0.3966 -0.3314 PRESSURE: 7359000 -445.946 99.918 187.51 99.9196 -402.999 218.619 187.509 218.62 -271.133 GPRESSURE: 7359000 -435.677 113.969 164.894 116.725 -375.979 226.466 119.101 173.128 -205.551 PRESSAVG: 7359000 8.6407 2.86959 -26.1914 2.8696 11.0068 4.48956 -26.1914 4.48958 -28.843 GPRESSAVG: 7359000 8.72165 2.96532 -26.3166 2.77278 11.4773 4.06342 -26.5157 5.24637 -29.0844 TIMING: 7359000 CPU: 19398, 0.00257487/step Wall: 19398, 0.00257487/step, 1.88896 hours remaining, 212.558594 MB of memory in use. ENERGY: 7359000 646.5049 1873.0642 1833.2466 113.2463 -212268.8496 17531.7387 0.0000 0.0000 34522.2242 -155748.8248 298.8615 -190271.0490 -155656.0480 299.4939 -373.3590 -339.0691 563675.8719 -3.0652 -2.9618 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7360000 WRITING COORDINATES TO RESTART FILE AT STEP 7360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7360000 -112.767 17.1807 -27.8679 17.18 -24.9109 -52.0614 -27.8688 -52.0622 -31.7665 GPRESSURE: 7360000 -65.3523 10.3631 15.1146 -33.565 12.7085 -78.8599 -54.0888 -39.1962 -23.4899 PRESSAVG: 7360000 32.1951 -18.6956 -2.34388 -18.6957 -55.2439 -14.174 -2.34387 -14.174 17.843 GPRESSAVG: 7360000 32.0787 -18.6346 -2.2198 -18.3679 -55.1994 -14.2094 -2.52014 -14.1813 18.017 TIMING: 7360000 CPU: 19400.7, 0.00265803/step Wall: 19400.7, 0.00265803/step, 1.94922 hours remaining, 212.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7360000 638.8465 1900.3157 1839.2915 94.4607 -212592.4331 17978.7606 0.0000 0.0000 34376.5763 -155764.1818 297.6007 -190140.7581 -155663.8798 299.3534 -56.4815 -25.3779 563692.8226 -1.7352 -1.7012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7360000 WRITING VELOCITIES TO RESTART FILE AT STEP 7360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19404.7 LDB: ============== END OF LOAD BALANCING =============== 19404.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19404.7 LDB: ============= START OF LOAD BALANCING ============== 19405 LDB: Largest compute 5785 load 0.022963 is 19.3% of average load 0.119137 LDB: Average compute 0.001352 is 1.1% of average load 0.119137 LDB: TIME 19405 LOAD: AVG 0.119137 MAX 0.173727 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 19405 LOAD: AVG 0.119137 MAX 0.173727 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 19405 LOAD: AVG 0.119137 MAX 0.173727 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19405 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19405 PRESSURE: 7361000 -127.165 -74.4812 -131.063 -74.4816 126.318 147.293 -131.062 147.292 45.5432 GPRESSURE: 7361000 -129.032 -96.1875 -99.6478 11.7778 208.745 102.995 -49.193 160.705 57.0109 PRESSAVG: 7361000 -8.9702 -20.0307 -7.3664 -20.0307 13.8171 14.2397 -7.36642 14.2397 -3.84825 GPRESSAVG: 7361000 -8.99981 -20.1969 -7.46639 -19.7095 13.9664 14.2726 -7.22389 14.0457 -3.74427 TIMING: 7361000 CPU: 19403.3, 0.00259392/step Wall: 19403.3, 0.00259392/step, 1.90149 hours remaining, 210.632812 MB of memory in use. ENERGY: 7361000 664.4129 1925.7225 1814.0754 105.2445 -213359.3727 18452.8904 0.0000 0.0000 34657.4595 -155739.5675 300.0323 -190397.0270 -155638.0699 298.7943 14.8990 45.5744 561193.3001 0.3329 0.4074 PRESSURE: 7362000 -428.551 173.363 -37.8236 173.364 -163.676 -14.3484 -37.8244 -14.3492 117.377 GPRESSURE: 7362000 -357.141 195.365 -43.7468 262.809 -154.936 -0.0171869 14.0906 -19.0818 128.308 PRESSAVG: 7362000 -13.1959 -4.03192 -16.3588 -4.03194 31.5019 9.27201 -16.3589 9.27204 -33.3783 GPRESSAVG: 7362000 -13.1812 -4.15218 -16.0529 -4.23657 31.3146 9.77563 -16.6373 8.64638 -33.2964 TIMING: 7362000 CPU: 19405.9, 0.0025786/step Wall: 19405.9, 0.0025786/step, 1.88954 hours remaining, 210.832031 MB of memory in use. ENERGY: 7362000 610.6065 1858.9106 1870.3307 102.5311 -213038.3271 18112.7295 0.0000 0.0000 34292.9353 -156190.2834 296.8766 -190483.2187 -156097.9480 298.8009 -158.2831 -127.9229 563667.2972 -5.0241 -5.0543 PRESSURE: 7363000 26.0346 189.883 153.629 189.881 -181.233 175.243 153.629 175.243 -205.422 GPRESSURE: 7363000 14.3283 164.121 118.984 137.432 -124.504 141.183 114.681 59.436 -146.288 PRESSAVG: 7363000 -1.6012 0.115053 0.89881 0.115076 -11.8485 -9.91212 0.898833 -9.91216 27.9107 GPRESSAVG: 7363000 -1.28525 -0.158149 0.710696 0.0909196 -12.0724 -10.4222 1.26959 -9.51335 27.7932 TIMING: 7363000 CPU: 19408.4, 0.0025707/step Wall: 19408.4, 0.0025707/step, 1.88304 hours remaining, 210.832031 MB of memory in use. ENERGY: 7363000 657.3043 1843.3572 1853.1053 108.1447 -213076.5452 18044.6737 0.0000 0.0000 34619.1511 -155950.8089 299.7007 -190569.9600 -155854.1794 298.3391 -120.2070 -85.4878 561998.6617 4.8203 4.8118 PRESSURE: 7364000 -47.3392 -67.8365 42.9766 -67.836 139.148 -53.009 42.9759 -53.0094 -152.302 GPRESSURE: 7364000 -12.1968 11.029 109.021 -45.5283 128.463 -46.7179 -10.7285 14.2746 -77.4863 PRESSAVG: 7364000 51.5754 1.53876 -2.97133 1.53879 -21.8856 24.7882 -2.97136 24.7882 -21.6565 GPRESSAVG: 7364000 51.4133 2.18066 -3.14636 1.24723 -21.8556 25.238 -2.76857 24.5856 -21.5682 TIMING: 7364000 CPU: 19411, 0.00257087/step Wall: 19411, 0.00257087/step, 1.88245 hours remaining, 210.832031 MB of memory in use. ENERGY: 7364000 675.0143 1882.0606 1837.2199 99.8072 -212927.9767 18252.4571 0.0000 0.0000 34531.7662 -155649.6514 298.9442 -190181.4176 -155561.2092 299.0182 -20.1645 12.9267 562409.7357 2.6778 2.6632 LDB: ============= START OF LOAD BALANCING ============== 19415 LDB: ============== END OF LOAD BALANCING =============== 19415 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19415 LDB: ============= START OF LOAD BALANCING ============== 19415.3 LDB: Largest compute 5785 load 0.023295 is 19.6% of average load 0.119055 LDB: Average compute 0.001349 is 1.1% of average load 0.119055 LDB: TIME 19415.3 LOAD: AVG 0.119055 MAX 0.169792 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 19415.3 LOAD: AVG 0.119055 MAX 0.169792 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 19415.3 LOAD: AVG 0.119055 MAX 0.169792 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19415.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19415.3 PRESSURE: 7365000 24.0876 -39.2724 3.00337 -39.2726 -292.012 28.5554 3.00318 28.5553 230.672 GPRESSURE: 7365000 62.2779 0.729028 7.94082 -19.1475 -244.104 -104.658 117.047 116.479 247.351 PRESSAVG: 7365000 28.4996 30.997 0.868509 30.9969 -43.7837 22.9297 0.868492 22.9297 -3.43726 GPRESSAVG: 7365000 28.7033 30.6557 0.510552 31.1954 -43.8819 22.3396 1.29117 23.3645 -3.59423 TIMING: 7365000 CPU: 19413.6, 0.00258408/step Wall: 19413.6, 0.00258408/step, 1.89141 hours remaining, 210.886719 MB of memory in use. ENERGY: 7365000 620.8009 1863.0746 1885.9531 110.6447 -212586.3518 18148.3724 0.0000 0.0000 34703.6223 -155253.8839 300.4319 -189957.5062 -155166.1878 299.9839 -12.4175 21.8416 562686.3232 -6.2405 -6.2576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7365000 WRITING COORDINATES TO RESTART FILE AT STEP 7365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7366000 -142.659 -122.651 52.414 -122.65 -28.7252 -98.1568 52.4132 -98.1574 -241.466 GPRESSURE: 7366000 -85.1379 -132.878 -0.218755 -226.729 -18.6768 -58.6205 36.0762 -100.552 -204.763 PRESSAVG: 7366000 5.3528 2.06023 34.7809 2.06025 0.507437 -16.2452 34.7809 -16.2452 -16.147 GPRESSAVG: 7366000 5.5969 1.8727 35.0313 1.88175 0.590539 -16.0761 34.4005 -16.4491 -16.1253 TIMING: 7366000 CPU: 19416.2, 0.00260083/step Wall: 19416.2, 0.00260083/step, 1.90294 hours remaining, 210.886719 MB of memory in use. ENERGY: 7366000 648.7966 1942.2372 1843.7706 104.3007 -212255.3547 17723.4803 0.0000 0.0000 34600.9495 -155391.8198 299.5431 -189992.7694 -155295.5079 299.7943 -137.6168 -102.8591 562428.8861 -3.4289 -3.3126 PRESSURE: 7367000 -272.428 -29.7627 73.6332 -29.7622 43.7415 143.976 73.634 143.978 -184.245 GPRESSURE: 7367000 -322.174 26.8731 135.77 -125.105 99.9536 66.1232 55.1232 139.366 -93.1746 PRESSAVG: 7367000 57.3843 15.0185 8.28576 15.0185 -34.9989 5.24412 8.28579 5.24413 -10.3068 GPRESSAVG: 7367000 57.2012 15.4779 8.19687 15.2196 -34.8238 4.94531 8.42437 5.48007 -10.4347 TIMING: 7367000 CPU: 19418.8, 0.00256932/step Wall: 19418.8, 0.00256932/step, 1.87918 hours remaining, 210.886719 MB of memory in use. ENERGY: 7367000 634.1655 1875.7831 1812.7912 102.0126 -212276.1555 17877.4513 0.0000 0.0000 34418.4567 -155555.4951 297.9632 -189973.9519 -155446.0485 299.8690 -137.6438 -105.1316 560739.8992 4.0262 3.9809 PRESSURE: 7368000 -148.66 63.566 71.9162 63.5654 -99.739 -117.806 71.9168 -117.806 -461.803 GPRESSURE: 7368000 -168.138 129.405 45.228 3.88284 -30.2616 -57.6851 172.795 -116.404 -404.741 PRESSAVG: 7368000 -7.43544 1.68322 34.9609 1.68322 27.9135 19.5834 34.9609 19.5835 -24.4263 GPRESSAVG: 7368000 -7.4695 1.51559 34.9762 1.52175 27.9634 20.1401 34.8897 18.9401 -24.3607 TIMING: 7368000 CPU: 19421.3, 0.0025758/step Wall: 19421.3, 0.0025758/step, 1.88319 hours remaining, 210.886719 MB of memory in use. ENERGY: 7368000 633.7464 1842.2175 1809.5938 97.0380 -212445.9853 17701.8767 0.0000 0.0000 34613.9450 -155747.5680 299.6556 -190361.5130 -155652.6755 299.5318 -236.7339 -201.0469 563060.2114 -1.3161 -1.2889 LDB: ============= START OF LOAD BALANCING ============== 19425.4 LDB: ============== END OF LOAD BALANCING =============== 19425.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19425.4 LDB: ============= START OF LOAD BALANCING ============== 19425.6 LDB: Largest compute 5784 load 0.023386 is 19.6% of average load 0.119128 LDB: Average compute 0.001348 is 1.1% of average load 0.119128 LDB: TIME 19425.6 LOAD: AVG 0.119128 MAX 0.170044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 19425.6 LOAD: AVG 0.119128 MAX 0.170044 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 19425.6 LOAD: AVG 0.119128 MAX 0.170044 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: ============== END OF LOAD BALANCING =============== 19425.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19425.6 PRESSURE: 7369000 49.2697 -35.0669 -20.4923 -35.0667 -132.841 -35.4801 -20.4918 -35.4811 -226.138 GPRESSURE: 7369000 86.3369 31.5697 -107.695 -7.54316 -126.49 32.9159 62.9707 -65.4648 -182.603 PRESSAVG: 7369000 7.31828 -4.3054 4.08144 -4.30544 4.28884 11.8181 4.08144 11.8181 -8.26421 GPRESSAVG: 7369000 7.06653 -4.40858 4.96969 -4.03299 4.45594 11.718 3.55638 11.9281 -8.52575 TIMING: 7369000 CPU: 19423.9, 0.00257528/step Wall: 19423.9, 0.00257528/step, 1.8821 hours remaining, 209.863281 MB of memory in use. ENERGY: 7369000 647.2918 1940.8537 1860.6680 97.1886 -212688.4856 18031.3459 0.0000 0.0000 34432.8477 -155678.2898 298.0878 -190111.1375 -155591.2797 299.4056 -103.2366 -74.2522 561859.3817 1.1143 0.9989 PRESSURE: 7370000 201.489 56.5901 88.0305 56.5902 -206.996 -24.4955 88.0287 -24.4947 108.918 GPRESSURE: 7370000 270.647 60.6238 30.9328 63.1538 -197.855 -101.756 110.298 48.8835 129.353 PRESSAVG: 7370000 38.3858 -25.8633 2.75933 -25.8633 0.524066 25.4261 2.75931 25.4262 -41.6092 GPRESSAVG: 7370000 38.5733 -25.654 1.87507 -25.9545 0.141551 25.6367 3.26568 25.7014 -41.678 TIMING: 7370000 CPU: 19426.5, 0.00256484/step Wall: 19426.5, 0.00256484/step, 1.87376 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7370000 660.0366 1928.4940 1834.8629 106.0891 -213074.0567 18513.0521 0.0000 0.0000 34253.3349 -155778.1870 296.5338 -190031.5220 -155689.3107 298.9774 34.4701 67.3820 563478.7232 -0.8998 -0.9877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7370000 WRITING COORDINATES TO RESTART FILE AT STEP 7370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7371000 -145.467 55.551 17.5816 55.5507 25.1458 29.2884 17.5809 29.2891 -216.265 GPRESSURE: 7371000 -82.6694 0.730331 -7.77586 82.4967 21.5998 -14.2029 -49.3254 87.0939 -172.054 PRESSAVG: 7371000 4.00545 0.259276 15.3422 0.259296 11.834 -4.06989 15.3422 -4.06984 0.516547 GPRESSAVG: 7371000 4.30821 0.0769522 15.3037 0.214455 12.0761 -4.46598 15.4228 -3.85191 0.0774922 TIMING: 7371000 CPU: 19429.1, 0.00259395/step Wall: 19429.1, 0.00259395/step, 1.89431 hours remaining, 209.863281 MB of memory in use. ENERGY: 7371000 672.0436 1904.7566 1867.0958 95.3050 -212910.3525 18058.5472 0.0000 0.0000 34395.1952 -155917.4091 297.7618 -190312.6043 -155826.7981 299.1972 -112.1954 -77.7077 561513.0198 5.4520 5.4873 PRESSURE: 7372000 -142.933 -181.439 -37.3418 -181.44 -51.1746 -7.22791 -37.3422 -7.22819 -301.411 GPRESSURE: 7372000 -155.29 -171.922 -51.1787 -129.198 -28.7809 -123.939 3.19506 -2.11813 -216.85 PRESSAVG: 7372000 -14.2989 7.33047 -34.7837 7.33043 17.0366 -10.7366 -34.7837 -10.7365 -1.46191 GPRESSAVG: 7372000 -14.4619 6.93184 -34.8654 7.74451 16.8512 -10.7006 -34.809 -11.3717 -1.04521 TIMING: 7372000 CPU: 19431.7, 0.00257215/step Wall: 19431.7, 0.00257215/step, 1.87767 hours remaining, 209.863281 MB of memory in use. ENERGY: 7372000 663.7581 1887.1750 1850.3561 119.7888 -212698.8026 17999.4738 0.0000 0.0000 34255.6967 -155922.5541 296.5542 -190178.2509 -155824.0079 298.7253 -165.1726 -133.6403 564403.9518 0.4253 0.4480 LDB: ============= START OF LOAD BALANCING ============== 19435.7 LDB: ============== END OF LOAD BALANCING =============== 19435.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19435.7 LDB: ============= START OF LOAD BALANCING ============== 19435.9 LDB: Largest compute 5785 load 0.022382 is 18.8% of average load 0.119161 LDB: Average compute 0.001348 is 1.1% of average load 0.119161 LDB: TIME 19435.9 LOAD: AVG 0.119161 MAX 0.170308 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.406 MB LDB: TIME 19435.9 LOAD: AVG 0.119161 MAX 0.170308 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: TIME 19435.9 LOAD: AVG 0.119161 MAX 0.170308 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19435.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19435.9 PRESSURE: 7373000 -7.90404 -54.3838 189.253 -54.3845 14.6563 -63.9313 189.252 -63.9311 195.644 GPRESSURE: 7373000 69.9748 -117.522 215.353 56.1023 57.0407 -117.572 130.882 -106.237 188.705 PRESSAVG: 7373000 9.42553 -1.95148 11.394 -1.95153 -13.0525 -3.19772 11.394 -3.1977 10.0642 GPRESSAVG: 7373000 9.52201 -1.56459 11.7772 -2.2186 -12.8306 -3.23188 10.9371 -2.65056 10.0018 TIMING: 7373000 CPU: 19434.2, 0.00258804/step Wall: 19434.2, 0.00258804/step, 1.88855 hours remaining, 210.695312 MB of memory in use. ENERGY: 7373000 633.0381 1897.1845 1823.8687 104.4880 -213330.7803 18347.1745 0.0000 0.0000 34513.2451 -156011.7814 298.7838 -190525.0264 -155923.9238 298.1928 67.4655 105.2403 561280.7002 2.1457 2.2311 PRESSURE: 7374000 82.0123 58.2839 106.609 58.2841 379.755 -45.3346 106.609 -45.3339 -11.5561 GPRESSURE: 7374000 158.261 114.161 137.699 -44.4756 348.478 -66.7549 134.283 -75.2218 29.3881 PRESSAVG: 7374000 -3.54217 -7.18756 31.426 -7.18757 16.1489 1.9484 31.426 1.94842 -4.68513 GPRESSAVG: 7374000 -3.23316 -7.45333 31.4094 -7.26975 15.8114 2.40608 31.399 1.45437 -4.58525 TIMING: 7374000 CPU: 19436.8, 0.00257575/step Wall: 19436.8, 0.00257575/step, 1.87887 hours remaining, 210.898438 MB of memory in use. ENERGY: 7374000 598.0286 1858.0573 1839.8636 111.8208 -213058.3353 18368.7684 0.0000 0.0000 34530.8776 -155750.9190 298.9365 -190281.7966 -155655.7798 298.4789 150.0703 178.7093 563348.2308 2.6405 2.6643 PRESSURE: 7375000 -23.8518 40.39 51.4005 40.3893 57.0297 -187.753 51.4015 -187.753 138.03 GPRESSURE: 7375000 47.7329 29.1118 -91.4127 47.2396 56.4705 -216.078 11.6877 -176.998 170.241 PRESSAVG: 7375000 -31.1268 -17.1116 15.0337 -17.1115 17.9805 2.35325 15.0337 2.35327 -10.7714 GPRESSAVG: 7375000 -31.2644 -16.945 14.6786 -17.1823 18.3314 2.54903 15.468 2.51032 -10.8092 TIMING: 7375000 CPU: 19439.4, 0.00258052/step Wall: 19439.4, 0.00258052/step, 1.88163 hours remaining, 210.898438 MB of memory in use. ENERGY: 7375000 605.6424 1899.7029 1861.0734 121.3882 -213411.0004 18278.3060 0.0000 0.0000 34477.2030 -156167.6844 298.4718 -190644.8874 -156065.3034 298.8074 57.0693 91.4814 561390.8985 -7.9725 -7.9140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7375000 WRITING COORDINATES TO RESTART FILE AT STEP 7375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7376000 9.42207 119.056 -54.0565 119.055 -13.8106 -50.7264 -54.055 -50.7279 12.0988 GPRESSURE: 7376000 -12.0211 1.04188 -69.1589 278.186 70.1316 12.9457 -104.069 -59.6298 52.0742 PRESSAVG: 7376000 7.70362 15.5649 -8.36903 15.565 16.7223 -4.54696 -8.369 -4.54691 -15.1657 GPRESSAVG: 7376000 7.71005 15.3338 -8.11409 15.8767 16.9122 -5.0046 -8.15308 -4.26972 -15.1827 TIMING: 7376000 CPU: 19442.1, 0.00269796/step Wall: 19442.1, 0.00269796/step, 1.96652 hours remaining, 210.898438 MB of memory in use. ENERGY: 7376000 614.0761 1863.6773 1829.7136 122.8449 -213569.1233 18285.9060 0.0000 0.0000 34524.4486 -156328.4568 298.8808 -190852.9054 -156233.7329 297.4253 2.5701 36.7283 561025.5668 3.0867 3.1465 LDB: ============= START OF LOAD BALANCING ============== 19446.1 LDB: ============== END OF LOAD BALANCING =============== 19446.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19446.1 LDB: ============= START OF LOAD BALANCING ============== 19446.4 LDB: Largest compute 5785 load 0.023129 is 19.4% of average load 0.119116 LDB: Average compute 0.001345 is 1.1% of average load 0.119116 LDB: TIME 19446.4 LOAD: AVG 0.119116 MAX 0.172115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 19446.4 LOAD: AVG 0.119116 MAX 0.172115 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 19446.4 LOAD: AVG 0.119116 MAX 0.172115 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19446.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19446.4 PRESSURE: 7377000 54.1573 14.7332 -92.5543 14.7325 134.097 -6.30886 -92.5546 -6.30987 -284.71 GPRESSURE: 7377000 61.1203 -51.685 -103.898 33.561 187.197 -21.6587 -209.444 37.1729 -249.624 PRESSAVG: 7377000 34.9595 -3.25974 4.94024 -3.25977 -7.69336 -8.0241 4.94024 -8.0241 -3.43533 GPRESSAVG: 7377000 35.0363 -3.23791 4.9814 -3.44549 -7.93745 -7.40964 4.41317 -8.19143 -3.29269 TIMING: 7377000 CPU: 19444.7, 0.002605/step Wall: 19444.7, 0.002605/step, 1.89803 hours remaining, 210.066406 MB of memory in use. ENERGY: 7377000 655.9574 1844.5649 1836.4492 99.0780 -212750.3271 18190.7117 0.0000 0.0000 34471.8369 -155651.7289 298.4253 -190123.5658 -155555.6652 298.2263 -32.1516 -0.4357 563594.8003 7.9436 7.9354 PRESSURE: 7378000 -4.47608 76.4002 134.914 76.3992 -158.532 -13.9283 134.914 -13.9284 -92.9616 GPRESSURE: 7378000 56.7204 48.4581 125.491 98.9238 -154.067 -45.2744 150.169 -74.7503 -55.1425 PRESSAVG: 7378000 -17.7942 -3.96642 -13.3389 -3.96642 38.4369 -12.3214 -13.3389 -12.3214 -12.3777 GPRESSAVG: 7378000 -18.0226 -4.14494 -13.4871 -3.89346 38.5105 -13.0095 -13.3802 -12.1641 -12.2935 TIMING: 7378000 CPU: 19447.3, 0.00256918/step Wall: 19447.3, 0.00256918/step, 1.87122 hours remaining, 210.269531 MB of memory in use. ENERGY: 7378000 661.6745 1905.2974 1850.7641 98.0760 -212869.3879 18235.8704 0.0000 0.0000 34366.3248 -155751.3808 297.5119 -190117.7056 -155655.4695 299.1086 -85.3230 -50.8296 562606.7697 2.7550 2.7315 PRESSURE: 7379000 180.077 -4.96683 -71.3312 -4.96565 -156.111 37.1142 -71.33 37.1133 -201.34 GPRESSURE: 7379000 173.747 -71.8608 -69.5163 2.23079 -105.608 2.5608 -77.5486 85.4426 -150.175 PRESSAVG: 7379000 -31.7895 5.92417 -12.8106 5.92421 -12.7277 -0.628555 -12.8106 -0.628594 50.3307 GPRESSAVG: 7379000 -31.7641 6.55916 -12.6756 6.15144 -12.5504 -0.258983 -12.6092 -0.849667 49.9523 TIMING: 7379000 CPU: 19449.8, 0.0025731/step Wall: 19449.8, 0.0025731/step, 1.87336 hours remaining, 210.269531 MB of memory in use. ENERGY: 7379000 630.3982 1847.7332 1840.5616 116.0893 -213032.7418 18075.2654 0.0000 0.0000 34538.0776 -155984.6166 298.9988 -190522.6942 -155889.2247 299.6170 -59.1246 -27.3456 560239.8020 1.9378 1.8793 PRESSURE: 7380000 447.152 -123.023 171.444 -123.023 234.542 58.1609 171.444 58.1599 222.589 GPRESSURE: 7380000 416.618 -51.1735 189.974 -169.981 287.572 24.7508 142.116 -5.49336 293.397 PRESSAVG: 7380000 -1.64708 -22.7207 33.0927 -22.7207 -15.0856 20.0514 33.0926 20.0514 26.7796 GPRESSAVG: 7380000 -1.74751 -22.8021 33.4139 -23.2161 -15.0191 20.3717 32.9987 19.9146 26.8009 TIMING: 7380000 CPU: 19452.4, 0.00258911/step Wall: 19452.4, 0.00258911/step, 1.8843 hours remaining, 210.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7380000 613.4139 1826.7895 1842.9126 95.9077 -213469.6030 18429.6467 0.0000 0.0000 34706.4550 -155954.4777 300.4564 -190660.9327 -155856.9723 298.5966 301.4279 332.5290 560184.9450 3.3490 3.3448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7380000 WRITING COORDINATES TO RESTART FILE AT STEP 7380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19456.5 LDB: ============== END OF LOAD BALANCING =============== 19456.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19456.5 LDB: ============= START OF LOAD BALANCING ============== 19456.7 LDB: Largest compute 5785 load 0.021909 is 18.4% of average load 0.119053 LDB: Average compute 0.001352 is 1.1% of average load 0.119053 LDB: TIME 19456.7 LOAD: AVG 0.119053 MAX 0.169463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19456.7 LOAD: AVG 0.119053 MAX 0.169463 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 19456.7 LOAD: AVG 0.119053 MAX 0.169463 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: ============== END OF LOAD BALANCING =============== 19456.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19456.8 PRESSURE: 7381000 52.6122 98.8086 28.4871 98.8098 248.055 122.266 28.4867 122.266 -14.4993 GPRESSURE: 7381000 54.5607 156.885 30.4912 124.065 265.323 76.531 -27.1566 119.024 72.3221 PRESSAVG: 7381000 -10.9126 5.52006 13.1944 5.52007 17.7432 -3.87643 13.1944 -3.87643 -3.55189 GPRESSAVG: 7381000 -10.8173 5.37289 12.7814 5.70586 17.765 -4.23273 13.5588 -3.88273 -3.55503 TIMING: 7381000 CPU: 19455, 0.00261395/step Wall: 19455, 0.00261395/step, 1.90165 hours remaining, 209.863281 MB of memory in use. ENERGY: 7381000 627.3984 1893.7190 1870.2315 114.6958 -213011.8595 18204.0562 0.0000 0.0000 34651.2956 -155650.4630 299.9789 -190301.7586 -155558.3307 299.1525 95.3893 130.7352 560883.5637 1.0929 1.1309 PRESSURE: 7382000 -106.136 -7.81843 6.89315 -7.81767 -67.6097 2.76464 6.89458 2.76439 139.03 GPRESSURE: 7382000 -91.0106 79.1352 -42.428 -53.0546 -25.9011 -48.1424 4.43632 11.5328 189.27 PRESSAVG: 7382000 -14.6483 -9.96625 -0.286836 -9.96623 -17.5381 -25.6315 -0.286784 -25.6315 6.36157 GPRESSAVG: 7382000 -14.6243 -10.0163 -0.53944 -9.94054 -17.5515 -25.748 -0.469353 -25.667 6.42446 TIMING: 7382000 CPU: 19457.6, 0.00257853/step Wall: 19457.6, 0.00257853/step, 1.87516 hours remaining, 209.863281 MB of memory in use. ENERGY: 7382000 625.0639 1904.6589 1847.4094 105.9866 -212694.3519 18129.9865 0.0000 0.0000 34720.9575 -155360.2891 300.5820 -190081.2466 -155265.1718 299.4718 -11.5717 24.1194 563399.8321 -8.6083 -8.5838 PRESSURE: 7383000 -214.109 -111.229 -53.4022 -111.229 -63.9773 12.887 -53.4024 12.8883 4.5882 GPRESSURE: 7383000 -167.114 -77.9138 -121.688 -102.494 -52.4231 -89.8297 -43.1448 5.91631 44.6219 PRESSAVG: 7383000 14.7697 -29.5024 -9.13491 -29.5024 -18.5504 -19.9081 -9.13494 -19.908 22.4119 GPRESSAVG: 7383000 14.8503 -29.5758 -8.86775 -29.267 -18.7973 -20.1243 -9.18895 -19.6818 22.2231 TIMING: 7383000 CPU: 19460.2, 0.00257527/step Wall: 19460.2, 0.00257527/step, 1.87208 hours remaining, 209.863281 MB of memory in use. ENERGY: 7383000 654.3575 1937.9240 1842.7401 109.9444 -213099.9220 18177.1606 0.0000 0.0000 34484.0674 -155893.7280 298.5312 -190377.7954 -155796.7100 299.1081 -91.1661 -58.3052 561731.3686 6.2104 6.0920 PRESSURE: 7384000 44.5712 -67.0246 -23.8487 -67.0243 -92.7314 -118.601 -23.8495 -118.6 -240.385 GPRESSURE: 7384000 74.707 -33.0094 -34.4717 -45.1017 -73.9064 -107.324 -10.6487 -30.5479 -175.894 PRESSAVG: 7384000 -17.1587 21.5144 -23.8387 21.5144 25.1029 3.25627 -23.8387 3.25628 6.40151 GPRESSAVG: 7384000 -17.1118 21.4232 -23.874 21.2903 25.2 3.7311 -23.6604 3.52821 6.26706 TIMING: 7384000 CPU: 19462.8, 0.0025952/step Wall: 19462.8, 0.0025952/step, 1.88585 hours remaining, 209.863281 MB of memory in use. ENERGY: 7384000 624.9662 1866.4915 1826.8080 96.4097 -212844.3930 18109.8074 0.0000 0.0000 34541.4653 -155778.4448 299.0281 -190319.9101 -155682.1394 298.9135 -96.1816 -58.3644 563907.7420 4.7819 4.7851 LDB: ============= START OF LOAD BALANCING ============== 19466.8 LDB: ============== END OF LOAD BALANCING =============== 19466.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19466.8 LDB: ============= START OF LOAD BALANCING ============== 19467.1 LDB: Largest compute 5785 load 0.022101 is 18.6% of average load 0.119101 LDB: Average compute 0.001350 is 1.1% of average load 0.119101 LDB: TIME 19467.1 LOAD: AVG 0.119101 MAX 0.168334 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.051 MB LDB: TIME 19467.1 LOAD: AVG 0.119101 MAX 0.168334 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.055 MB LDB: TIME 19467.1 LOAD: AVG 0.119101 MAX 0.168334 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19467.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19467.1 PRESSURE: 7385000 18.0597 177.477 30.2552 177.478 67.7502 -2.35515 30.2553 -2.35395 -152.912 GPRESSURE: 7385000 -10.9276 214.696 58.5325 171.539 130.955 26.2674 -37.5156 -54.2019 -89.1311 PRESSAVG: 7385000 20.3366 -18.292 -5.69355 -18.292 -30.318 -6.68385 -5.69355 -6.68388 6.55863 GPRESSAVG: 7385000 20.0205 -18.4536 -5.90593 -18.298 -30.0387 -7.04976 -6.03415 -7.08824 6.47487 TIMING: 7385000 CPU: 19465.4, 0.00259084/step Wall: 19465.4, 0.00259084/step, 1.88196 hours remaining, 210.636719 MB of memory in use. ENERGY: 7385000 626.6919 1926.4947 1815.8333 117.3927 -213067.2574 18273.0098 0.0000 0.0000 34688.4054 -155619.4295 300.3002 -190307.8349 -155522.1058 298.8797 -22.3672 10.2987 562967.0299 -1.1409 -1.1811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7385000 WRITING COORDINATES TO RESTART FILE AT STEP 7385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7386000 105.888 -184.582 -53.2135 -184.582 -288.195 -123.701 -53.2148 -123.702 5.02902 GPRESSURE: 7386000 50.7992 -191.292 -89.0683 -171.7 -227.506 -114.188 -91.4088 -68.5381 106.903 PRESSAVG: 7386000 -13.0294 -0.698297 9.50113 -0.698299 3.10362 -9.39663 9.50113 -9.39668 7.86862 GPRESSAVG: 7386000 -12.9955 -0.367337 9.99379 -0.49639 2.93393 -9.27827 9.76823 -9.24221 8.19927 TIMING: 7386000 CPU: 19468, 0.00261519/step Wall: 19468, 0.00261519/step, 1.89892 hours remaining, 210.636719 MB of memory in use. ENERGY: 7386000 645.6219 1880.5392 1843.9812 110.3300 -212746.7957 18139.5893 0.0000 0.0000 34438.7987 -155687.9354 298.1393 -190126.7341 -155598.8073 299.0185 -59.0926 -23.2680 562669.4152 -0.6857 -0.6208 PRESSURE: 7387000 84.2893 -168.185 9.23632 -168.186 87.1792 -115.569 9.23607 -115.569 10.831 GPRESSURE: 7387000 132.102 -206.996 -10.3116 -155.604 81.7957 -63.1751 83.1494 -143.512 49.7832 PRESSAVG: 7387000 -0.751898 -15.7679 -5.50839 -15.7679 -11.8103 -7.57387 -5.50842 -7.57384 6.14734 GPRESSAVG: 7387000 -0.477308 -16.3716 -5.72666 -16.1245 -12.0607 -7.34106 -5.35296 -7.81811 6.10789 TIMING: 7387000 CPU: 19470.6, 0.00256546/step Wall: 19470.6, 0.00256546/step, 1.86209 hours remaining, 210.636719 MB of memory in use. ENERGY: 7387000 630.3890 1902.9477 1842.4876 98.4036 -213075.7424 18233.7062 0.0000 0.0000 34803.5993 -155564.2090 301.2974 -190367.8083 -155468.6032 299.6650 60.7665 87.8937 561550.6700 -2.1383 -2.1434 PRESSURE: 7388000 42.8871 -66.0216 88.4014 -66.0223 -143.86 33.1194 88.401 33.1215 -9.34669 GPRESSURE: 7388000 100.546 -117.432 -12.8383 -28.8724 -156.829 -11.7169 125.998 100.887 31.9817 PRESSAVG: 7388000 -17.1893 1.06593 -43.8246 1.06591 -8.37754 36.4073 -43.8246 36.4073 -3.88316 GPRESSAVG: 7388000 -17.0809 1.31658 -43.5339 1.53806 -8.52371 36.4657 -44.1805 36.4949 -3.80162 TIMING: 7388000 CPU: 19473.1, 0.00256866/step Wall: 19473.1, 0.00256866/step, 1.86371 hours remaining, 210.636719 MB of memory in use. ENERGY: 7388000 622.0244 1891.2362 1814.5835 104.1694 -212284.2403 18016.9600 0.0000 0.0000 34460.1273 -155375.1395 298.3240 -189835.2667 -155283.2658 299.8846 -36.7731 -8.1007 562935.9469 -9.8167 -9.8021 LDB: ============= START OF LOAD BALANCING ============== 19477.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19477.2 LDB: =============== DONE WITH MIGRATION ================ 19477.2 LDB: ============= START OF LOAD BALANCING ============== 19477.4 LDB: Largest compute 5785 load 0.021782 is 18.3% of average load 0.119134 LDB: Average compute 0.001354 is 1.1% of average load 0.119134 LDB: TIME 19477.4 LOAD: AVG 0.119134 MAX 0.170432 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19477.4 LOAD: AVG 0.119134 MAX 0.170432 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 19477.4 LOAD: AVG 0.119134 MAX 0.170432 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19477.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19477.4 PRESSURE: 7389000 -34.9349 -82.3177 -70.5824 -82.317 -236.015 161.013 -70.5823 161.013 -194.423 GPRESSURE: 7389000 -17.6909 -74.7433 -64.0922 -53.3393 -194.364 123.895 -24.2785 128.574 -148.025 PRESSAVG: 7389000 -7.68517 12.1808 3.42771 12.1808 4.78775 17.4504 3.42772 17.4504 18.0517 GPRESSAVG: 7389000 -7.72073 12.313 3.56684 12.1853 4.96274 17.2348 3.63804 17.6856 17.8844 TIMING: 7389000 CPU: 19475.7, 0.00257883/step Wall: 19475.7, 0.00257883/step, 1.87037 hours remaining, 210.578125 MB of memory in use. ENERGY: 7389000 624.9783 1910.1282 1817.0238 103.3169 -212089.7817 17684.8169 0.0000 0.0000 34516.4796 -155433.0380 298.8118 -189949.5176 -155339.8159 299.7644 -155.1243 -120.0266 563362.8361 5.0514 5.0421 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7390000 WRITING COORDINATES TO RESTART FILE AT STEP 7390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7390000 -137.1 -93.5639 132.165 -93.5643 -73.2484 104.351 132.166 104.351 -57.7416 GPRESSURE: 7390000 -79.9544 38.5957 87.9957 -145.538 -44.5602 78.0684 200.551 -8.80551 -40.6165 PRESSAVG: 7390000 -0.50725 1.34434 -0.0122229 1.34439 6.65268 -10.195 -0.0122179 -10.195 -15.508 GPRESSAVG: 7390000 -0.575969 1.58392 0.0058562 0.890802 6.52067 -10.4839 0.0560203 -10.4202 -15.2947 TIMING: 7390000 CPU: 19478.3, 0.00262719/step Wall: 19478.3, 0.00262719/step, 1.90472 hours remaining, 210.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7390000 620.0325 1881.7568 1822.9723 119.4350 -212958.0445 18170.7691 0.0000 0.0000 34570.6255 -155772.4533 299.2806 -190343.0788 -155675.5319 299.4417 -89.3632 -55.0437 561809.4687 -3.1209 -3.1167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7390000 PRESSURE: 7391000 -121.136 166.497 -130.36 166.497 13.1479 -48.3476 -130.361 -48.3494 -260.674 GPRESSURE: 7391000 -69.6918 128.24 -173.186 180.712 47.7299 -23.682 -117.769 -10.5689 -238.811 PRESSAVG: 7391000 6.22568 35.5845 -7.62994 35.5845 -21.2923 34.75 -7.62995 34.75 13.7121 GPRESSAVG: 7391000 6.12769 35.4286 -7.86121 35.5386 -21.4517 34.6934 -7.34563 35.094 13.8354 TIMING: 7391000 CPU: 19480.9, 0.00257188/step Wall: 19480.9, 0.00257188/step, 1.8639 hours remaining, 210.781250 MB of memory in use. ENERGY: 7391000 614.8298 1871.5899 1848.0038 106.9093 -212568.0182 17877.2292 0.0000 0.0000 34257.9937 -155991.4626 296.5741 -190249.4563 -155897.9495 298.2437 -122.8874 -86.9244 562156.9901 -0.4515 -0.4962 PRESSURE: 7392000 6.51219 58.439 -47.9814 58.4398 253.121 -31.9001 -47.98 -31.9003 -200.74 GPRESSURE: 7392000 -19.6672 39.2544 12.8114 -41.703 344.029 -70.5785 -30.1036 -59.8653 -170.919 PRESSAVG: 7392000 -22.7927 14.712 -19.1338 14.7121 31.1428 -26.636 -19.1337 -26.636 28.9838 GPRESSAVG: 7392000 -22.7227 14.942 -19.1935 14.362 31.4479 -26.5509 -19.1728 -26.885 28.7256 TIMING: 7392000 CPU: 19483.5, 0.00257021/step Wall: 19483.5, 0.00257021/step, 1.86197 hours remaining, 210.781250 MB of memory in use. ENERGY: 7392000 607.0716 1817.5724 1816.8917 125.5079 -212742.3715 18102.7611 0.0000 0.0000 34318.8413 -155953.7254 297.1008 -190272.5667 -155861.2445 298.4104 19.6310 51.1478 561242.2134 12.4446 12.4836 LDB: ============= START OF LOAD BALANCING ============== 19487.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19487.5 LDB: =============== DONE WITH MIGRATION ================ 19487.5 LDB: ============= START OF LOAD BALANCING ============== 19487.8 LDB: Largest compute 5785 load 0.023747 is 19.9% of average load 0.119099 LDB: Average compute 0.001363 is 1.1% of average load 0.119099 LDB: TIME 19487.8 LOAD: AVG 0.119099 MAX 0.165667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 19487.8 LOAD: AVG 0.119099 MAX 0.165667 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: TIME 19487.8 LOAD: AVG 0.119099 MAX 0.165667 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19487.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19487.8 PRESSURE: 7393000 -201.209 -35.3253 37.1963 -35.3242 -41.3725 -84.9048 37.1963 -84.9057 46.0954 GPRESSURE: 7393000 -139.277 -56.2634 47.463 -3.46211 -33.9646 -41.9558 -56.6112 -89.2214 94.6798 PRESSAVG: 7393000 -32.2733 29.5732 5.02639 29.5732 -3.6951 -3.44679 5.02637 -3.44682 25.6486 GPRESSAVG: 7393000 -32.0684 29.2881 5.00979 29.5338 -3.98664 -3.29776 4.88375 -3.43464 25.6401 TIMING: 7393000 CPU: 19486.1, 0.00258409/step Wall: 19486.1, 0.00258409/step, 1.87131 hours remaining, 211.019531 MB of memory in use. ENERGY: 7393000 671.0391 1855.4766 1858.3917 112.7653 -213138.9417 18168.6858 0.0000 0.0000 34612.6616 -155859.9216 299.6445 -190472.5832 -155764.7226 298.4803 -65.4954 -26.1872 562274.5607 -3.4399 -3.4717 PRESSURE: 7394000 382.907 17.8241 -168.599 17.8229 177.163 -51.4446 -168.598 -51.4456 137.718 GPRESSURE: 7394000 425.066 54.3491 -242.761 -13.7195 185.294 -167.963 -111.246 8.20837 173.516 PRESSAVG: 7394000 -28.751 12.3125 -7.99778 12.3125 -13.5246 2.53655 -7.99776 2.53653 34.4598 GPRESSAVG: 7394000 -28.9356 12.5653 -7.51773 12.1138 -13.3288 2.01716 -8.47053 2.28775 34.2561 TIMING: 7394000 CPU: 19488.6, 0.00256583/step Wall: 19488.6, 0.00256583/step, 1.85737 hours remaining, 211.222656 MB of memory in use. ENERGY: 7394000 647.4864 1921.8647 1842.1597 99.1108 -213469.8403 18481.5949 0.0000 0.0000 34643.2313 -155834.3924 299.9091 -190477.6237 -155735.0132 299.6344 232.5958 261.2918 560803.7961 -2.6053 -2.6694 PRESSURE: 7395000 -263.554 -33.9349 15.1911 -33.9356 -78.7884 -61.4623 15.1906 -61.4627 43.3181 GPRESSURE: 7395000 -185.727 -101.286 115.785 -26.82 -65.3457 -88.2044 0.56476 -66.9973 53.1149 PRESSAVG: 7395000 4.55296 -15.563 28.7512 -15.5629 -19.1922 -10.6378 28.7512 -10.6377 17.0437 GPRESSAVG: 7395000 4.41688 -15.6003 28.3053 -15.6292 -19.1237 -10.5527 29.5004 -10.2383 17.3229 TIMING: 7395000 CPU: 19491.2, 0.00257091/step Wall: 19491.2, 0.00257091/step, 1.86034 hours remaining, 211.222656 MB of memory in use. ENERGY: 7395000 617.5196 1856.2137 1829.2399 105.7214 -212512.3689 18028.8669 0.0000 0.0000 34497.4255 -155577.3820 298.6469 -190074.8074 -155476.4835 299.3183 -99.6749 -65.9858 564002.6606 0.8015 0.8720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7395000 WRITING COORDINATES TO RESTART FILE AT STEP 7395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7396000 -303.961 -64.6583 -29.5363 -64.6577 -255.712 -52.2694 -29.5363 -52.2687 -229.228 GPRESSURE: 7396000 -243.146 -50.2237 -79.9388 -52.8963 -248.106 -37.9197 42.5335 -11.8509 -206.647 PRESSAVG: 7396000 -2.66628 1.21942 -33.772 1.21938 18.3348 4.85281 -33.772 4.8528 4.47939 GPRESSAVG: 7396000 -2.24176 1.10113 -33.6038 1.66757 18.2046 4.90005 -34.0222 4.47786 4.33319 TIMING: 7396000 CPU: 19493.8, 0.00260401/step Wall: 19493.8, 0.00260401/step, 1.88357 hours remaining, 211.222656 MB of memory in use. ENERGY: 7396000 631.1963 1880.9591 1848.0003 108.3585 -212290.2930 17590.3812 0.0000 0.0000 34606.4891 -155624.9084 299.5910 -190231.3975 -155533.6238 299.5535 -262.9672 -232.6330 562073.6723 6.7160 6.7654 LDB: ============= START OF LOAD BALANCING ============== 19497.8 LDB: ============== END OF LOAD BALANCING =============== 19497.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19497.8 LDB: ============= START OF LOAD BALANCING ============== 19498.1 LDB: Largest compute 5785 load 0.022834 is 19.2% of average load 0.119073 LDB: Average compute 0.001362 is 1.1% of average load 0.119073 LDB: TIME 19498.1 LOAD: AVG 0.119073 MAX 0.170016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 19498.1 LOAD: AVG 0.119073 MAX 0.170016 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 19498.1 LOAD: AVG 0.119073 MAX 0.170016 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19498.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19498.1 PRESSURE: 7397000 -81.6834 -194.618 -36.1553 -194.618 -293.005 36.0781 -36.1552 36.0794 -100.907 GPRESSURE: 7397000 -74.5044 -303.09 -42.9736 -164.238 -224.069 28.1294 8.64492 41.4956 -95.3041 PRESSAVG: 7397000 -5.17329 -28.035 -22.1924 -28.035 -16.9054 -5.05639 -22.1924 -5.05634 27.8356 GPRESSAVG: 7397000 -5.19537 -28.2673 -22.4068 -28.0617 -16.7897 -5.03038 -22.0303 -5.11493 27.981 TIMING: 7397000 CPU: 19496.4, 0.00257878/step Wall: 19496.4, 0.00257878/step, 1.8646 hours remaining, 211.976562 MB of memory in use. ENERGY: 7397000 671.5522 1856.7279 1836.7556 109.8376 -212629.4105 17952.2505 0.0000 0.0000 34401.8555 -155800.4312 297.8195 -190202.2867 -155707.1780 298.8748 -158.5318 -131.2926 562843.0155 1.9190 1.9986 PRESSURE: 7398000 57.4164 -19.9854 -102.148 -19.9855 -86.56 88.9231 -102.148 88.9234 -36.5177 GPRESSURE: 7398000 104.837 -12.129 -64.9685 13.2209 -114.916 96.3806 -107.437 157.235 47.8938 PRESSAVG: 7398000 1.60202 -20.3833 -10.5744 -20.3833 -21.027 -2.20621 -10.5744 -2.2062 4.12436 GPRESSAVG: 7398000 1.62328 -19.7819 -10.4548 -20.7238 -20.9675 -1.71636 -10.8059 -1.91522 4.09309 TIMING: 7398000 CPU: 19499, 0.00256873/step Wall: 19499, 0.00256873/step, 1.85662 hours remaining, 211.976562 MB of memory in use. ENERGY: 7398000 659.4845 1939.5131 1837.6219 121.0939 -212628.1141 17969.3866 0.0000 0.0000 34576.4479 -155524.5663 299.3310 -190101.0142 -155432.2828 299.2664 -21.8871 12.6049 561309.4670 -5.1002 -5.0837 PRESSURE: 7399000 19.6351 -129.599 37.1163 -129.598 -22.1083 -12.2389 37.116 -12.2375 126.788 GPRESSURE: 7399000 81.4317 -145.899 -0.202839 -40.6953 -17.8387 15.5672 32.0058 -32.6651 155.913 PRESSAVG: 7399000 44.3081 -12.5298 -2.72819 -12.5298 -41.4586 -10.702 -2.72816 -10.702 8.3718 GPRESSAVG: 7399000 44.2801 -12.541 -2.64894 -12.305 -41.4508 -11.1955 -2.16753 -10.5571 8.41004 TIMING: 7399000 CPU: 19501.5, 0.00257023/step Wall: 19501.5, 0.00257023/step, 1.85699 hours remaining, 211.976562 MB of memory in use. ENERGY: 7399000 647.9814 1835.5046 1840.1431 104.6936 -213018.8230 18219.2600 0.0000 0.0000 34638.6423 -155732.5980 299.8694 -190371.2403 -155635.3473 300.1443 41.4382 73.1687 561263.0427 3.7404 3.7465 PRESSURE: 7400000 2.77655 2.81629 -13.3156 2.8165 -26.2433 -171.178 -13.3159 -171.179 54.6119 GPRESSURE: 7400000 11.9436 6.26347 -40.7445 10.5822 -21.4238 -199.619 -73.7386 -159.441 152.932 PRESSAVG: 7400000 12.4813 5.90034 11.1426 5.90042 -37.7747 9.62697 11.1426 9.62702 -7.32814 GPRESSAVG: 7400000 12.3723 5.91594 10.9385 5.72605 -37.7333 9.98241 10.8989 9.12098 -7.16741 TIMING: 7400000 CPU: 19504.1, 0.00257654/step Wall: 19504.1, 0.00257654/step, 1.86084 hours remaining, 211.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7400000 639.6250 1937.5020 1819.0853 123.4155 -212970.6588 18111.0628 0.0000 0.0000 34687.1904 -155652.7779 300.2897 -190339.9682 -155558.2118 299.4525 10.3817 47.8174 562397.3450 -10.8739 -10.8428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7400000 WRITING COORDINATES TO RESTART FILE AT STEP 7400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19508.1 LDB: ============== END OF LOAD BALANCING =============== 19508.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19508.1 LDB: ============= START OF LOAD BALANCING ============== 19508.4 LDB: Largest compute 5785 load 0.022612 is 19.0% of average load 0.119122 LDB: Average compute 0.001355 is 1.1% of average load 0.119122 LDB: TIME 19508.4 LOAD: AVG 0.119122 MAX 0.169925 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.703 MB LDB: TIME 19508.4 LOAD: AVG 0.119122 MAX 0.169925 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: TIME 19508.4 LOAD: AVG 0.119122 MAX 0.169925 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: ============== END OF LOAD BALANCING =============== 19508.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19508.4 PRESSURE: 7401000 -124.179 27.2582 -129.023 27.2593 74.0676 -9.26064 -129.022 -9.2601 -20.719 GPRESSURE: 7401000 -50.8263 16.9883 -59.7511 -48.3422 69.1461 -30.558 -167.332 35.7946 21.2988 PRESSAVG: 7401000 21.8238 -11.6751 1.75115 -11.6751 -13.7129 -25.6948 1.75113 -25.6948 16.9634 GPRESSAVG: 7401000 21.8536 -11.8744 2.29954 -11.6831 -13.8503 -25.6949 1.59485 -25.8495 16.9691 TIMING: 7401000 CPU: 19506.7, 0.00260881/step Wall: 19506.7, 0.00260881/step, 1.88341 hours remaining, 209.863281 MB of memory in use. ENERGY: 7401000 623.7826 1932.1169 1824.3666 101.8651 -212831.0763 18191.1594 0.0000 0.0000 34587.4226 -155570.3631 299.4260 -190157.7857 -155474.9152 299.6958 -23.6100 13.2062 563681.7621 8.3581 8.3241 PRESSURE: 7402000 -68.9712 -52.6405 -34.1948 -52.6408 31.1087 -57.547 -34.1956 -57.5478 -66.2098 GPRESSURE: 7402000 -71.0241 -5.88195 -75.1634 -2.82841 57.5148 -69.5715 -32.5312 21.2389 8.67773 PRESSAVG: 7402000 37.5973 6.20013 -9.54153 6.20013 5.12224 -29.3447 -9.54156 -29.3447 -45.7345 GPRESSAVG: 7402000 37.5454 6.28182 -10.0972 6.12879 5.42832 -29.1045 -9.06125 -29.232 -45.8747 TIMING: 7402000 CPU: 19509.3, 0.00257635/step Wall: 19509.3, 0.00257635/step, 1.85927 hours remaining, 210.066406 MB of memory in use. ENERGY: 7402000 653.6793 1917.9722 1834.0972 102.8731 -213066.9839 18139.1585 0.0000 0.0000 34648.8145 -155770.3891 299.9574 -190419.2036 -155675.7607 299.7733 -34.6908 -1.6105 561009.9077 -1.0050 -0.9670 PRESSURE: 7403000 34.1842 65.0973 -58.2831 65.0984 -13.8017 197.84 -58.2842 197.839 -137.128 GPRESSURE: 7403000 49.8825 130.843 -61.8456 71.1687 38.2056 190.505 -106.775 169.702 -123.462 PRESSAVG: 7403000 6.44954 -8.09483 15.3851 -8.09485 -12.8635 -17.1738 15.3851 -17.1738 16.5123 GPRESSAVG: 7403000 6.22412 -8.13455 15.3795 -8.19293 -13.017 -17.245 15.0503 -16.8341 16.638 TIMING: 7403000 CPU: 19511.9, 0.00257838/step Wall: 19511.9, 0.00257838/step, 1.86002 hours remaining, 210.066406 MB of memory in use. ENERGY: 7403000 669.5205 1899.7645 1842.3266 107.4440 -213180.7186 18200.2379 0.0000 0.0000 34270.6755 -156190.7495 296.6839 -190461.4250 -156100.7796 299.1711 -38.9153 -11.7912 561043.6493 3.3661 3.2817 PRESSURE: 7404000 150.117 47.2079 -78.0508 47.207 -133.747 -37.9811 -78.0517 -37.9827 -25.8484 GPRESSURE: 7404000 208.9 19.3337 -105.94 71.7829 -86.1335 -117.78 -96.2115 -56.3574 -26.0572 PRESSAVG: 7404000 18.3671 6.29467 -6.56827 6.29469 -12.9233 3.66677 -6.56829 3.66676 -2.27545 GPRESSAVG: 7404000 18.6642 6.30048 -5.96947 6.49776 -12.9808 3.47295 -6.36965 3.82665 -2.17266 TIMING: 7404000 CPU: 19514.4, 0.00256846/step Wall: 19514.4, 0.00256846/step, 1.85215 hours remaining, 210.066406 MB of memory in use. ENERGY: 7404000 638.4334 1889.4264 1841.2465 106.4476 -212847.1128 18119.2517 0.0000 0.0000 34532.2095 -155720.0976 298.9480 -190252.3071 -155624.2688 298.2336 -3.1595 32.2364 561632.4196 1.0561 1.1702 LDB: ============= START OF LOAD BALANCING ============== 19518.5 LDB: ============== END OF LOAD BALANCING =============== 19518.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19518.5 LDB: ============= START OF LOAD BALANCING ============== 19518.7 LDB: Largest compute 5785 load 0.021997 is 18.5% of average load 0.119117 LDB: Average compute 0.001355 is 1.1% of average load 0.119117 LDB: TIME 19518.7 LOAD: AVG 0.119117 MAX 0.170187 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.887 MB LDB: TIME 19518.7 LOAD: AVG 0.119117 MAX 0.170187 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: TIME 19518.7 LOAD: AVG 0.119117 MAX 0.170187 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: ============== END OF LOAD BALANCING =============== 19518.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19518.7 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7405000 WRITING COORDINATES TO RESTART FILE AT STEP 7405000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7405000 -66.36 102.542 -21.9647 102.541 -183.325 66.7145 -21.9652 66.715 -78.5018 GPRESSURE: 7405000 -55.5254 136.892 5.23154 67.152 -117.19 59.8934 -32.2657 55.1712 -57.905 PRESSAVG: 7405000 9.10631 15.828 23.3021 15.8279 12.1841 -2.40064 23.3021 -2.4006 -12.9806 GPRESSAVG: 7405000 8.88901 16.0322 23.264 15.6805 12.5256 -1.94649 23.0191 -2.81753 -12.9747 TIMING: 7405000 CPU: 19517.1, 0.00266778/step Wall: 19517.1, 0.00266778/step, 1.92303 hours remaining, 211.917969 MB of memory in use. ENERGY: 7405000 643.0199 1877.2112 1868.8358 115.2124 -212644.8832 17960.9198 0.0000 0.0000 34561.2678 -155618.4163 299.1996 -190179.6842 -155524.9624 300.0570 -109.3956 -76.8736 563070.7226 2.7699 2.8133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7405000 WRITING VELOCITIES TO RESTART FILE AT STEP 7405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7406000 210.053 -36.0234 -5.92276 -36.0232 -117.82 -69.3805 -5.92127 -69.3806 -29.5268 GPRESSURE: 7406000 246.502 -19.9214 -13.094 -81.9735 -125.704 -99.3993 36.2441 -55.2496 39.694 PRESSAVG: 7406000 39.2619 28.5741 20.2016 28.5741 0.569208 17.0612 20.2016 17.0613 -34.522 GPRESSAVG: 7406000 39.5895 29.1519 19.8427 28.3258 0.247306 16.5246 20.4463 17.3858 -34.6007 TIMING: 7406000 CPU: 19519.7, 0.00257988/step Wall: 19519.7, 0.00257988/step, 1.85894 hours remaining, 211.917969 MB of memory in use. ENERGY: 7406000 623.7981 1852.7457 1860.6692 98.8628 -213255.6788 18255.7344 0.0000 0.0000 34608.3019 -155955.5666 299.6067 -190563.8685 -155866.5488 299.1159 20.9019 53.4973 560688.5233 1.7697 1.7454 PRESSURE: 7407000 33.2557 141.146 -16.783 141.146 82.9986 -53.441 -16.7849 -53.4409 118.044 GPRESSURE: 7407000 53.2559 142.508 -38.8893 99.3159 108.167 3.99391 -51.0469 -36.179 172.511 PRESSAVG: 7407000 21.36 -0.463458 3.42618 -0.463423 8.35181 14.4859 3.42615 14.486 -32.3716 GPRESSAVG: 7407000 21.344 -1.30727 3.83932 0.271734 8.46305 14.6884 3.28239 14.4845 -32.1769 TIMING: 7407000 CPU: 19522.3, 0.00258001/step Wall: 19522.3, 0.00258001/step, 1.85833 hours remaining, 211.917969 MB of memory in use. ENERGY: 7407000 618.1551 1882.9607 1835.0253 101.2918 -212872.4989 18218.4128 0.0000 0.0000 34560.5024 -155656.1508 299.1929 -190216.6532 -155560.8533 299.0626 78.0994 111.3113 562805.5119 -0.8866 -0.7899 PRESSURE: 7408000 168.911 195.203 0.527912 195.203 238.331 -49.3118 0.527366 -49.3117 9.30446 GPRESSURE: 7408000 255.013 137.257 -35.9007 148.156 190.009 -57.066 15.6067 -107.303 55.9425 PRESSAVG: 7408000 7.39815 5.07985 3.5131 5.07987 36.6909 -17.3376 3.51311 -17.3376 -37.3228 GPRESSAVG: 7408000 7.23312 5.19927 3.43208 5.31316 36.7195 -17.5765 3.18165 -16.9341 -37.2125 TIMING: 7408000 CPU: 19524.8, 0.00256941/step Wall: 19524.8, 0.00256941/step, 1.84997 hours remaining, 211.917969 MB of memory in use. ENERGY: 7408000 656.2586 1911.2323 1826.3883 111.1609 -213154.2545 18352.2710 0.0000 0.0000 34534.5970 -155762.3463 298.9687 -190296.9433 -155672.5553 298.5837 138.8485 166.9879 560946.8532 2.2554 2.2467 LDB: ============= START OF LOAD BALANCING ============== 19528.9 LDB: ============== END OF LOAD BALANCING =============== 19528.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19528.9 LDB: ============= START OF LOAD BALANCING ============== 19529.1 LDB: Largest compute 5785 load 0.024338 is 20.4% of average load 0.119051 LDB: Average compute 0.001361 is 1.1% of average load 0.119051 LDB: TIME 19529.1 LOAD: AVG 0.119051 MAX 0.165984 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19529.1 LOAD: AVG 0.119051 MAX 0.165984 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 19529.1 LOAD: AVG 0.119051 MAX 0.165984 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19529.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19529.1 PRESSURE: 7409000 -116.959 52.3182 90.6463 52.3175 -111.699 29.965 90.6458 29.9658 81.9847 GPRESSURE: 7409000 22.8429 48.5672 74.7946 52.141 -147.464 10.0042 50.1687 152.029 81.4003 PRESSAVG: 7409000 15.4164 -21.4092 14.7677 -21.4092 -18.4648 -28.6135 14.7677 -28.6135 5.44116 GPRESSAVG: 7409000 15.9002 -21.2701 14.6039 -21.5227 -18.4798 -29.0318 15.0599 -28.4561 5.23406 TIMING: 7409000 CPU: 19527.4, 0.00258181/step Wall: 19527.4, 0.00258181/step, 1.85819 hours remaining, 211.601562 MB of memory in use. ENERGY: 7409000 641.3248 1909.4748 1818.8460 106.1707 -212658.5206 17975.3016 0.0000 0.0000 34544.7273 -155662.6754 299.0564 -190207.4027 -155560.4495 299.0477 -48.8909 -14.4069 561798.9305 0.7976 0.8848 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7410000 WRITING COORDINATES TO RESTART FILE AT STEP 7410000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7410000 207.064 74.0288 -108.877 74.0282 -231.977 -269.301 -108.878 -269.302 93.2039 GPRESSURE: 7410000 202.634 21.9686 -140.912 36.5824 -159.885 -262.583 -79.5544 -245.745 115.847 PRESSAVG: 7410000 -8.86231 -12.4139 2.62637 -12.414 2.92755 -12.7018 2.6264 -12.7018 -3.89219 GPRESSAVG: 7410000 -9.35196 -12.3933 2.5289 -12.7852 3.06933 -12.4736 3.21994 -13.4073 -3.90426 TIMING: 7410000 CPU: 19530, 0.00260158/step Wall: 19530, 0.00260158/step, 1.87169 hours remaining, 211.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7410000 628.2069 1914.7409 1854.9811 118.0650 -212874.3543 18087.6992 0.0000 0.0000 34506.5573 -155764.1038 298.7259 -190270.6612 -155666.7130 299.2841 22.7637 52.8653 561111.3389 -3.2756 -3.3956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7410000 WRITING VELOCITIES TO RESTART FILE AT STEP 7410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7411000 -209.427 -14.9719 -131.899 -14.9714 -74.0985 141.298 -131.899 141.296 -183.481 GPRESSURE: 7411000 -146.378 102.239 -95.6823 -70.2999 -66.7897 107.138 -23.5011 164.627 -146.287 PRESSAVG: 7411000 3.3995 17.7425 -26.9465 17.7426 -0.249338 -34.0301 -26.9465 -34.0301 5.35464 GPRESSAVG: 7411000 3.52692 17.7623 -26.5813 17.4137 -0.488597 -33.4574 -27.7549 -34.1659 5.50918 TIMING: 7411000 CPU: 19532.6, 0.00257417/step Wall: 19532.6, 0.00257417/step, 1.85125 hours remaining, 211.804688 MB of memory in use. ENERGY: 7411000 671.0130 1868.7888 1847.3311 103.6128 -212945.8840 18047.6973 0.0000 0.0000 34654.1275 -155753.3135 300.0034 -190407.4410 -155655.1466 299.4633 -155.6688 -119.8185 562200.1944 2.8349 2.8492 PRESSURE: 7412000 -105.273 170.468 97.5662 170.468 188.905 -106.378 97.565 -106.378 -123.134 GPRESSURE: 7412000 -55.0227 135.207 10.0083 228.704 180.818 -120.326 125.13 -150.425 -83.2501 PRESSAVG: 7412000 19.1624 18.5061 -21.9696 18.5061 -16.4752 11.4847 -21.9695 11.4847 -4.06539 GPRESSAVG: 7412000 19.1089 18.0022 -22.6 19.0311 -16.5348 11.3911 -21.4992 11.8538 -4.03458 TIMING: 7412000 CPU: 19535.2, 0.00257405/step Wall: 19535.2, 0.00257405/step, 1.85046 hours remaining, 211.804688 MB of memory in use. ENERGY: 7412000 650.0467 1844.1225 1861.3501 113.0328 -212987.4957 18220.2884 0.0000 0.0000 34575.5317 -155723.1235 299.3230 -190298.6552 -155622.5608 299.0000 -13.1672 14.1819 562585.0906 -0.4594 -0.4868 LDB: ============= START OF LOAD BALANCING ============== 19539.2 LDB: ============== END OF LOAD BALANCING =============== 19539.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19539.2 LDB: ============= START OF LOAD BALANCING ============== 19539.4 LDB: Largest compute 5785 load 0.024016 is 20.2% of average load 0.119112 LDB: Average compute 0.001363 is 1.1% of average load 0.119112 LDB: TIME 19539.5 LOAD: AVG 0.119112 MAX 0.166483 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19539.5 LOAD: AVG 0.119112 MAX 0.166483 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 19539.5 LOAD: AVG 0.119112 MAX 0.166483 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19539.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19539.5 PRESSURE: 7413000 66.4226 -0.278271 13.6399 -0.277182 7.21168 38.412 13.6399 38.4131 187.122 GPRESSURE: 7413000 105.23 101.522 52.3301 21.3396 60.7899 49.7538 31.5693 33.601 189.611 PRESSAVG: 7413000 29.6169 22.654 -10.4666 22.6541 2.13706 13.1245 -10.4665 13.1245 -23.7614 GPRESSAVG: 7413000 29.5531 22.8386 -9.81443 22.4631 2.336 13.1584 -10.7776 13.3142 -23.7296 TIMING: 7413000 CPU: 19537.8, 0.00258633/step Wall: 19537.8, 0.00258633/step, 1.85857 hours remaining, 211.347656 MB of memory in use. ENERGY: 7413000 629.4430 1944.0604 1855.7227 117.7894 -213258.6948 18410.3641 0.0000 0.0000 34389.9116 -155911.4038 297.7161 -190301.3154 -155816.5588 298.4875 86.9187 118.5437 560557.8902 2.6642 2.7198 PRESSURE: 7414000 40.6384 -70.8458 138.215 -70.846 -143.738 84.1938 138.214 84.1941 -375.018 GPRESSURE: 7414000 80.0816 -95.6217 140.718 -32.3228 -119.857 78.8227 165.576 100.875 -330.715 PRESSAVG: 7414000 10.6966 -27.2378 7.58983 -27.2378 3.96913 22.4251 7.58984 22.4251 -30.7809 GPRESSAVG: 7414000 10.8755 -27.5553 7.98635 -26.9065 3.78075 22.435 7.67465 21.9241 -30.8278 TIMING: 7414000 CPU: 19540.3, 0.00256891/step Wall: 19540.3, 0.00256891/step, 1.84533 hours remaining, 211.347656 MB of memory in use. ENERGY: 7414000 645.2697 1953.8816 1829.8062 112.4535 -212805.6575 17979.0525 0.0000 0.0000 34329.0773 -155956.1166 297.1895 -190285.1939 -155862.2899 298.2920 -159.3725 -123.4969 563630.2451 -5.3717 -5.3905 PRESSURE: 7415000 -81.4387 -14.7677 -16.9398 -14.7666 -36.3432 -102.468 -16.9402 -102.467 60.1761 GPRESSURE: 7415000 -35.0458 -37.2056 75.7471 -61.9472 0.408468 -36.4254 -49.7771 -122.21 76.5422 PRESSAVG: 7415000 -13.2349 15.4459 10.3435 15.446 13.8584 -0.601099 10.3435 -0.601088 7.7471 GPRESSAVG: 7415000 -13.3509 15.5464 9.91635 15.3594 13.9922 -0.263608 10.6867 -0.488991 7.57833 TIMING: 7415000 CPU: 19542.9, 0.00258043/step Wall: 19542.9, 0.00258043/step, 1.85289 hours remaining, 211.347656 MB of memory in use. ENERGY: 7415000 652.9416 1906.5454 1846.1526 118.8053 -213130.4073 18309.0993 0.0000 0.0000 34551.2537 -155745.6094 299.1129 -190296.8631 -155652.0502 298.8588 -19.2019 13.9683 562912.2336 2.7902 2.7399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7415000 WRITING COORDINATES TO RESTART FILE AT STEP 7415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7416000 -10.5828 18.197 -105.5 18.1978 71.824 -44.7516 -105.499 -44.7529 -100.049 GPRESSURE: 7416000 50.0014 -2.77124 -63.0162 49.7133 105.594 8.46641 17.3163 -75.5001 -81.4557 PRESSAVG: 7416000 22.4577 -3.39913 25.6614 -3.3991 11.2719 -1.16686 25.6614 -1.16685 -31.1687 GPRESSAVG: 7416000 22.329 -2.73039 25.8021 -3.57935 11.3911 -1.83916 26.3184 -1.14715 -31.0612 TIMING: 7416000 CPU: 19546.7, 0.00378865/step Wall: 19546.7, 0.00378865/step, 2.71941 hours remaining, 211.347656 MB of memory in use. ENERGY: 7416000 628.4548 1950.1464 1845.1300 117.3506 -213166.8896 18255.1596 0.0000 0.0000 34503.8605 -155866.7877 298.7026 -190370.6482 -155775.2090 298.4819 -12.9358 24.7132 561723.7641 0.8536 0.8863 LDB: ============= START OF LOAD BALANCING ============== 19550.7 LDB: ============== END OF LOAD BALANCING =============== 19550.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19550.7 LDB: ============= START OF LOAD BALANCING ============== 19551 LDB: Largest compute 5785 load 0.023714 is 19.9% of average load 0.119094 LDB: Average compute 0.001356 is 1.1% of average load 0.119094 LDB: TIME 19551 LOAD: AVG 0.119094 MAX 0.167397 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19551 LOAD: AVG 0.119094 MAX 0.167397 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 19551 LOAD: AVG 0.119094 MAX 0.167397 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19551 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19551 PRESSURE: 7417000 -191.15 -87.8955 41.8651 -87.8946 -80.9818 232.992 41.8654 232.992 -211.76 GPRESSURE: 7417000 -125.181 29.3208 82.8456 -152.286 -120.667 233.467 -79.109 205.596 -138.537 PRESSAVG: 7417000 6.00206 17.4006 -24.4156 17.4006 5.29754 9.54534 -24.4156 9.54534 0.0160098 GPRESSAVG: 7417000 6.27632 17.1923 -24.5579 17.8327 4.96382 9.83412 -24.7119 9.28974 -0.0590298 TIMING: 7417000 CPU: 19549.3, 0.00258701/step Wall: 19549.3, 0.00258701/step, 1.85618 hours remaining, 211.089844 MB of memory in use. ENERGY: 7417000 643.0539 1905.0439 1829.0580 106.5366 -212545.9541 17718.2114 0.0000 0.0000 34471.4572 -155872.5930 298.4221 -190344.0502 -155774.0552 298.4755 -161.2973 -128.1282 560593.1077 3.7719 3.7270 PRESSURE: 7418000 -62.8049 -2.43604 66.0784 -2.43571 78.1538 -42.1471 66.0791 -42.148 102.849 GPRESSURE: 7418000 1.23053 -26.7879 72.6756 -22.7752 85.0758 53.7052 83.2699 -154.422 139.863 PRESSAVG: 7418000 5.27375 -3.48786 4.19162 -3.48784 23.4709 -23.9037 4.19166 -23.9037 -16.8381 GPRESSAVG: 7418000 5.35263 -3.31962 4.48461 -3.07137 23.6914 -24.2704 4.28294 -23.3866 -16.9169 TIMING: 7418000 CPU: 19551.9, 0.00257489/step Wall: 19551.9, 0.00257489/step, 1.84677 hours remaining, 211.089844 MB of memory in use. ENERGY: 7418000 644.0298 1911.5112 1785.1731 108.6963 -213318.7169 18465.3943 0.0000 0.0000 34482.8994 -155921.0128 298.5211 -190403.9123 -155827.8667 299.2799 39.3994 75.3898 562642.9547 3.9689 4.0424 PRESSURE: 7419000 14.8979 -135.549 138.868 -135.548 -253.579 -39.6523 138.868 -39.6523 -614.904 GPRESSURE: 7419000 16.8309 -105.736 86.7991 -175.574 -279.615 7.649 73.3285 -1.2913 -494.563 PRESSAVG: 7419000 -7.76758 7.89305 -25.1523 7.89302 2.68706 7.4956 -25.1523 7.4956 -7.3444 GPRESSAVG: 7419000 -7.71684 7.88714 -25.6639 7.53747 2.98309 7.99753 -25.092 7.18439 -7.72367 TIMING: 7419000 CPU: 19554.4, 0.00257545/step Wall: 19554.4, 0.00257545/step, 1.84645 hours remaining, 211.347656 MB of memory in use. ENERGY: 7419000 691.4868 1870.2884 1835.8471 105.5207 -212407.4344 17758.9004 0.0000 0.0000 34468.8811 -155676.5100 298.3998 -190145.3911 -155587.8188 299.7295 -284.5282 -252.4490 562952.4320 -4.1416 -4.1525 PRESSURE: 7420000 93.8327 -64.0308 -53.089 -64.0319 338.592 22.6742 -53.0892 22.6755 159.017 GPRESSURE: 7420000 103.249 -88.8497 -22.8761 6.75026 327.16 43.8811 -50.2598 46.6927 253.46 PRESSAVG: 7420000 9.60772 -10.5507 2.11172 -10.5507 -5.50474 19.1223 2.11172 19.1223 13.7868 GPRESSAVG: 7420000 9.65135 -10.5395 2.16524 -10.6338 -5.37465 19.0341 2.34857 19.2186 13.7041 TIMING: 7420000 CPU: 19557, 0.00257949/step Wall: 19557, 0.00257949/step, 1.84864 hours remaining, 211.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7420000 627.1843 1834.2012 1832.7152 124.8468 -213204.6994 18486.4845 0.0000 0.0000 34535.6629 -155763.6045 298.9779 -190299.2674 -155662.8492 299.3309 197.1473 227.9566 562725.1434 5.9632 5.9936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7420000 WRITING COORDINATES TO RESTART FILE AT STEP 7420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19561.1 LDB: ============== END OF LOAD BALANCING =============== 19561.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19561.1 LDB: ============= START OF LOAD BALANCING ============== 19561.4 LDB: Largest compute 5785 load 0.023731 is 19.9% of average load 0.119157 LDB: Average compute 0.001356 is 1.1% of average load 0.119157 LDB: TIME 19561.4 LOAD: AVG 0.119157 MAX 0.1641 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19561.4 LOAD: AVG 0.119157 MAX 0.1641 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 19561.4 LOAD: AVG 0.119157 MAX 0.1641 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: ============== END OF LOAD BALANCING =============== 19561.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19561.4 PRESSURE: 7421000 -72.2918 -125.368 -208.854 -125.368 -389.052 -39.8715 -208.854 -39.8719 227.001 GPRESSURE: 7421000 -73.8853 -95.792 -213.124 -138.186 -326.428 -80.1164 -176.847 -53.0833 261.258 PRESSAVG: 7421000 8.24856 15.9583 4.57053 15.9583 -18.1952 -28.6328 4.57053 -28.6328 20.0155 GPRESSAVG: 7421000 8.12777 15.5752 4.75528 16.2789 -18.3002 -28.6199 4.10038 -28.7818 20.3389 TIMING: 7421000 CPU: 19559.7, 0.00266265/step Wall: 19559.7, 0.00266265/step, 1.90749 hours remaining, 210.578125 MB of memory in use. ENERGY: 7421000 636.3998 1890.1422 1821.6567 109.1600 -212998.9607 18248.7901 0.0000 0.0000 34638.0574 -155654.7546 299.8643 -190292.8119 -155563.8380 298.8116 -78.1144 -46.3519 562940.4593 3.3563 3.3888 PRESSURE: 7422000 14.0441 -42.0024 25.7573 -42.002 -224.22 72.9051 25.7575 72.9048 45.3869 GPRESSURE: 7422000 23.3263 4.17484 102.692 -84.1524 -146.112 112.182 -26.3927 55.7109 61.5285 PRESSAVG: 7422000 -1.72792 18.3557 -12.6823 18.3557 26.1501 0.410153 -12.6823 0.410131 -7.57671 GPRESSAVG: 7422000 -1.58348 18.7388 -12.5354 18.1789 26.2435 0.571716 -12.6177 0.218641 -7.76775 TIMING: 7422000 CPU: 19562.2, 0.00257501/step Wall: 19562.2, 0.00257501/step, 1.84399 hours remaining, 210.578125 MB of memory in use. ENERGY: 7422000 635.8836 1890.7632 1817.3786 114.9852 -212628.1213 18069.6242 0.0000 0.0000 34592.6935 -155506.7931 299.4716 -190099.4866 -155410.6697 300.1878 -54.9297 -20.4191 562468.0712 5.6151 5.6308 PRESSURE: 7423000 86.9561 -104.215 84.215 -104.216 16.0206 -119.144 84.2148 -119.143 -131.226 GPRESSURE: 7423000 88.0547 -11.3036 80.7915 -84.1372 61.2887 -18.3136 44.5341 -65.8428 -78.4188 PRESSAVG: 7423000 -27.1634 36.2451 -35.9628 36.2451 4.87201 -14.3595 -35.9628 -14.3595 -3.52376 GPRESSAVG: 7423000 -27.4089 35.5689 -36.0322 36.5921 4.80623 -14.6346 -35.8911 -14.4737 -3.2821 TIMING: 7423000 CPU: 19564.8, 0.00257135/step Wall: 19564.8, 0.00257135/step, 1.84066 hours remaining, 210.578125 MB of memory in use. ENERGY: 7423000 641.9637 1900.2190 1835.5677 102.0068 -212979.2631 18281.2418 0.0000 0.0000 34467.6754 -155750.5887 298.3893 -190218.2641 -155652.8850 298.8749 -9.4165 23.6415 562079.8221 -8.6050 -8.6282 PRESSURE: 7424000 98.828 -33.6773 -95.4021 -33.6772 -194.439 -21.2004 -95.4021 -21.2013 83.9036 GPRESSURE: 7424000 81.441 33.9929 -99.8891 4.87424 -106.025 89.6078 -154.989 -96.1124 117.051 PRESSAVG: 7424000 4.37045 16.2727 -11.3168 16.2727 12.0438 -15.026 -11.3168 -15.026 -12.1984 GPRESSAVG: 7424000 4.74447 16.3979 -11.0985 15.8844 11.8813 -15.097 -11.65 -14.9933 -12.2348 TIMING: 7424000 CPU: 19567.4, 0.00256529/step Wall: 19567.4, 0.00256529/step, 1.83561 hours remaining, 210.578125 MB of memory in use. ENERGY: 7424000 621.2397 1902.3515 1829.1123 113.0004 -212776.2570 18007.9016 0.0000 0.0000 34560.6357 -155742.0158 299.1941 -190302.6515 -155647.4729 299.3660 -3.9025 30.8225 562637.3460 1.4053 1.4637 LDB: ============= START OF LOAD BALANCING ============== 19571.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19571.4 LDB: =============== DONE WITH MIGRATION ================ 19571.4 LDB: ============= START OF LOAD BALANCING ============== 19571.7 LDB: Largest compute 5785 load 0.023624 is 19.8% of average load 0.119099 LDB: Average compute 0.001360 is 1.1% of average load 0.119099 LDB: TIME 19571.7 LOAD: AVG 0.119099 MAX 0.167307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 19571.7 LOAD: AVG 0.119099 MAX 0.167307 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: TIME 19571.7 LOAD: AVG 0.119099 MAX 0.167307 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19571.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19571.7 PRESSURE: 7425000 102.343 82.0358 -0.417271 82.036 115.487 58.3658 -0.416804 58.3664 -63.2365 GPRESSURE: 7425000 103.528 -24.0493 -78.9632 40.7114 173.045 22.9414 -57.8806 88.3013 -17.6873 PRESSAVG: 7425000 7.64363 33.156 -34.9677 33.1561 20.8994 2.06718 -34.9677 2.0672 -23.573 GPRESSAVG: 7425000 7.39374 33.3063 -35.1958 33.2593 21.1901 2.32798 -34.4359 2.19163 -23.6839 TIMING: 7425000 CPU: 19570, 0.00258863/step Wall: 19570, 0.00258863/step, 1.85159 hours remaining, 210.375000 MB of memory in use. ENERGY: 7425000 636.2906 1915.0538 1812.1614 98.9052 -213182.3380 18277.4146 0.0000 0.0000 34742.0978 -155700.4147 300.7650 -190442.5125 -155604.8686 299.5358 51.5314 86.2952 562558.0338 1.6567 1.6333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7425000 WRITING COORDINATES TO RESTART FILE AT STEP 7425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7426000 -172.79 9.93798 -34.5101 9.93715 45.8847 -21.8239 -34.5099 -21.8224 6.89738 GPRESSURE: 7426000 -124.583 28.5242 18.5742 53.6764 22.5422 -52.9018 -92.9922 52.4515 74.5783 PRESSAVG: 7426000 18.6183 17.7213 -8.89984 17.7214 18.3359 -15.3215 -8.89982 -15.3215 -19.7598 GPRESSAVG: 7426000 18.758 17.8639 -8.73625 17.8279 17.8365 -14.96 -9.36732 -15.3263 -19.6855 TIMING: 7426000 CPU: 19572.6, 0.00261454/step Wall: 19572.6, 0.00261454/step, 1.8694 hours remaining, 210.375000 MB of memory in use. ENERGY: 7426000 621.0124 1908.2476 1814.8834 105.2659 -213029.7397 18162.4383 0.0000 0.0000 34738.2854 -155679.6067 300.7320 -190417.8921 -155583.0300 299.6768 -40.0026 -9.1541 562218.1823 5.7314 5.6364 PRESSURE: 7427000 124.675 27.3281 2.33707 27.329 107.561 14.1216 2.33678 14.123 108.375 GPRESSURE: 7427000 148.501 -6.25909 33.4133 -53.1624 127.737 -28.3892 7.4682 21.308 166.195 PRESSAVG: 7427000 7.26483 -14.4005 -13.8092 -14.4005 24.101 -7.29607 -13.8092 -7.29609 -23.4634 GPRESSAVG: 7427000 7.08247 -14.9297 -14.1377 -14.1484 24.1129 -7.5758 -12.8921 -7.73106 -23.2622 TIMING: 7427000 CPU: 19575.2, 0.00257399/step Wall: 19575.2, 0.00257399/step, 1.83969 hours remaining, 210.375000 MB of memory in use. ENERGY: 7427000 643.6304 1884.9695 1845.0678 116.9789 -213469.8689 18391.7298 0.0000 0.0000 34613.6189 -155973.8736 299.6528 -190587.4925 -155875.8932 298.8102 113.5369 147.4775 559550.4006 2.6342 2.6444 PRESSURE: 7428000 -150.63 -275.869 -23.0942 -275.869 -218.131 90.3459 -23.0935 90.3449 -123.764 GPRESSURE: 7428000 -92.4554 -227.161 -12.2466 -261.532 -185.722 96.9208 -85.9882 74.5962 -120.981 PRESSAVG: 7428000 5.4817 -23.4212 7.77105 -23.4212 18.175 -19.8701 7.77107 -19.8701 -10.5885 GPRESSAVG: 7428000 5.32734 -22.589 8.01958 -23.6344 18.3633 -20.2045 7.313 -19.4188 -10.8099 TIMING: 7428000 CPU: 19577.7, 0.00258411/step Wall: 19577.7, 0.00258411/step, 1.8462 hours remaining, 210.375000 MB of memory in use. ENERGY: 7428000 641.9709 1849.1573 1805.2723 104.5492 -212753.5487 17881.3622 0.0000 0.0000 34529.5201 -155941.7167 298.9247 -190471.2368 -155841.6401 298.5125 -164.1754 -133.0526 562278.1437 4.3561 4.2936 LDB: ============= START OF LOAD BALANCING ============== 19581.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19581.8 LDB: =============== DONE WITH MIGRATION ================ 19581.8 LDB: ============= START OF LOAD BALANCING ============== 19582 LDB: Largest compute 5785 load 0.024181 is 20.3% of average load 0.119154 LDB: Average compute 0.001359 is 1.1% of average load 0.119154 LDB: TIME 19582 LOAD: AVG 0.119154 MAX 0.16638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 19582 LOAD: AVG 0.119154 MAX 0.16638 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 19582 LOAD: AVG 0.119154 MAX 0.16638 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 19582 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19582 PRESSURE: 7429000 -158.422 54.9525 25.5295 54.9524 -64.6768 -200.501 25.5291 -200.501 154.503 GPRESSURE: 7429000 -86.3865 34.0171 -3.11444 31.7895 -43.5067 -215.1 -55.2889 -194.298 151.19 PRESSAVG: 7429000 30.0626 33.867 -10.8024 33.867 -14.7166 3.87073 -10.8024 3.87073 23.5235 GPRESSAVG: 7429000 29.9245 32.8667 -10.898 34.1807 -14.9036 3.93951 -10.7903 3.90132 23.6569 TIMING: 7429000 CPU: 19580.3, 0.00259141/step Wall: 19580.3, 0.00259141/step, 1.8507 hours remaining, 210.375000 MB of memory in use. ENERGY: 7429000 666.2209 1918.8976 1835.1638 108.9795 -212997.9315 17966.7002 0.0000 0.0000 34842.7754 -155659.1940 301.6366 -190501.9695 -155556.6843 299.2734 -22.8653 7.0990 560721.1399 12.9565 12.8926 PRESSURE: 7430000 213.59 61.4014 154.195 61.4022 192.995 97.8104 154.195 97.8116 48.0301 GPRESSURE: 7430000 250.287 92.675 78.7907 23.853 241.398 92.2437 243.987 27.6217 52.0402 PRESSAVG: 7430000 19.463 26.806 -30.9341 26.806 -23.6613 -0.549159 -30.9341 -0.549146 -4.61532 GPRESSAVG: 7430000 19.6274 27.2307 -30.869 26.272 -23.8251 -0.651226 -31.011 -0.652356 -4.8734 TIMING: 7430000 CPU: 19582.9, 0.00257206/step Wall: 19582.9, 0.00257206/step, 1.83616 hours remaining, 210.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7430000 660.1034 1886.0504 1846.3129 106.3229 -212798.6227 18148.1053 0.0000 0.0000 34572.1327 -155579.5950 299.2936 -190151.7277 -155478.1982 299.8088 151.5384 181.2418 561145.9856 -2.9379 -3.0237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7430000 WRITING COORDINATES TO RESTART FILE AT STEP 7430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7431000 -368.427 80.091 11.545 80.0909 107.628 -24.847 11.5441 -24.8462 10.5898 GPRESSURE: 7431000 -293.31 125.327 81.1288 11.85 142.977 22.9338 14.4282 -48.6246 1.3104 PRESSAVG: 7431000 -4.43913 -3.86389 -37.7154 -3.86392 -13.4045 15.6418 -37.7154 15.6418 30.6814 GPRESSAVG: 7431000 -4.38754 -3.73473 -38.1282 -3.75469 -13.1415 15.463 -37.59 15.7205 30.7215 TIMING: 7431000 CPU: 19585.5, 0.00259027/step Wall: 19585.5, 0.00259027/step, 1.84845 hours remaining, 210.886719 MB of memory in use. ENERGY: 7431000 635.6908 1870.1317 1814.9026 114.1823 -212494.9920 18080.7473 0.0000 0.0000 34661.0820 -155318.2552 300.0637 -189979.3372 -155215.5638 300.3822 -83.4032 -49.6742 562402.1231 4.2792 4.3975 PRESSURE: 7432000 23.7673 31.349 -72.5688 31.3489 -69.1771 -80.933 -72.5684 -80.9337 -163.926 GPRESSURE: 7432000 11.8594 54.7898 -39.3055 67.6015 -16.5484 -106.689 -8.0814 -37.2031 -104.135 PRESSAVG: 7432000 -15.1242 15.5685 7.44196 15.5685 0.0286185 4.75705 7.44192 4.75704 -7.4375 GPRESSAVG: 7432000 -15.1569 15.6515 7.52726 15.5305 0.0393681 4.85033 7.38975 4.48751 -7.55001 TIMING: 7432000 CPU: 19588.1, 0.00255908/step Wall: 19588.1, 0.00255908/step, 1.82547 hours remaining, 210.886719 MB of memory in use. ENERGY: 7432000 637.5714 1947.8087 1806.0323 106.1472 -212691.6184 18240.3996 0.0000 0.0000 34684.1676 -155269.4918 300.2635 -189953.6593 -155168.2265 300.7488 -69.7785 -36.2747 561491.1880 -7.5110 -7.5559 LDB: ============= START OF LOAD BALANCING ============== 19592.1 LDB: ============== END OF LOAD BALANCING =============== 19592.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19592.1 LDB: ============= START OF LOAD BALANCING ============== 19592.3 LDB: Largest compute 5785 load 0.023366 is 19.6% of average load 0.119101 LDB: Average compute 0.001357 is 1.1% of average load 0.119101 LDB: TIME 19592.3 LOAD: AVG 0.119101 MAX 0.169361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19592.3 LOAD: AVG 0.119101 MAX 0.169361 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 19592.3 LOAD: AVG 0.119101 MAX 0.169361 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: ============== END OF LOAD BALANCING =============== 19592.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19592.3 PRESSURE: 7433000 -194.825 69.0602 164.754 69.0609 -163.316 11.471 164.754 11.471 -122.417 GPRESSURE: 7433000 -117.303 66.9873 107 139.603 -240.016 -25.5152 61.1185 -8.69443 -23.0707 PRESSAVG: 7433000 -13.4136 37.9553 4.26488 37.9553 6.11299 -3.78721 4.26489 -3.78716 -9.03872 GPRESSAVG: 7433000 -13.1114 37.7479 4.56198 38.1574 5.79783 -4.06666 4.29874 -3.38956 -9.05599 TIMING: 7433000 CPU: 19590.6, 0.00258767/step Wall: 19590.6, 0.00258767/step, 1.84515 hours remaining, 210.578125 MB of memory in use. ENERGY: 7433000 674.8713 1898.0518 1838.8124 118.6733 -212600.0863 17838.5594 0.0000 0.0000 34761.9074 -155469.2106 300.9365 -190231.1180 -155381.0075 300.1135 -160.1861 -126.7965 561650.1265 -5.4464 -5.4565 PRESSURE: 7434000 119.431 75.5534 74.7781 75.5545 -44.494 -96.6902 74.7775 -96.6908 -237.224 GPRESSURE: 7434000 97.4779 177.419 129.4 67.0737 -3.28079 -206.553 42.4633 53.8182 -166.023 PRESSAVG: 7434000 21.0918 11.6596 3.907 11.6596 -11.1727 9.23246 3.907 9.23246 -29.8353 GPRESSAVG: 7434000 21.2193 11.6008 4.40225 11.2123 -11.1886 9.42052 3.64034 8.91988 -29.6673 TIMING: 7434000 CPU: 19593.2, 0.00256709/step Wall: 19593.2, 0.00256709/step, 1.82976 hours remaining, 210.578125 MB of memory in use. ENERGY: 7434000 674.5488 1847.6591 1827.9405 108.1741 -212535.5531 18089.1873 0.0000 0.0000 34518.9763 -155469.0670 298.8334 -189988.0433 -155361.4080 299.6451 -54.0958 -23.9419 561279.5287 -6.6387 -6.5455 PRESSURE: 7435000 326.18 4.12346 78.7077 4.12169 132.344 -21.7338 78.7072 -21.7334 254.323 GPRESSURE: 7435000 385.472 42.3371 90.4985 -47.9945 174.554 -9.09743 32.2952 -24.1059 260.534 PRESSAVG: 7435000 5.38368 15.1438 4.03674 15.1438 -2.21237 -30.0461 4.03672 -30.0461 0.0497125 GPRESSAVG: 7435000 5.51264 15.3364 4.08399 15.5664 -1.96896 -29.9263 3.69305 -30.1666 -0.26078 TIMING: 7435000 CPU: 19595.8, 0.00256789/step Wall: 19595.8, 0.00256789/step, 1.82962 hours remaining, 210.578125 MB of memory in use. ENERGY: 7435000 636.4973 1844.3812 1861.1937 107.3368 -213159.2913 18458.9880 0.0000 0.0000 34450.8328 -155800.0616 298.2435 -190250.8944 -155705.5152 300.1695 237.6159 273.5200 561438.6897 1.0737 1.0943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7435000 WRITING COORDINATES TO RESTART FILE AT STEP 7435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7436000 -244.619 -58.6662 -111.392 -58.6657 -13.2475 53.5556 -111.392 53.5569 -222.791 GPRESSURE: 7436000 -155.678 -49.7022 -49.407 -36.4161 -11.9551 115.485 -129.707 -44.5985 -221.887 PRESSAVG: 7436000 13.7579 17.7946 -30.7914 17.7946 4.00192 -30.9855 -30.7914 -30.9855 -10.3904 GPRESSAVG: 7436000 13.5914 17.5827 -31.1566 17.6901 3.81497 -31.35 -30.5737 -31.0766 -10.0127 TIMING: 7436000 CPU: 19598.4, 0.00261996/step Wall: 19598.4, 0.00261996/step, 1.866 hours remaining, 210.578125 MB of memory in use. ENERGY: 7436000 673.7005 1957.4635 1801.9792 114.5421 -212959.6689 17967.1708 0.0000 0.0000 34642.6363 -155802.1766 299.9040 -190444.8128 -155710.4410 299.2458 -160.2192 -129.8399 562491.1988 2.4565 2.4645 LDB: ============= START OF LOAD BALANCING ============== 19602.4 LDB: ============== END OF LOAD BALANCING =============== 19602.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19602.4 LDB: ============= START OF LOAD BALANCING ============== 19602.7 LDB: Largest compute 5785 load 0.024292 is 20.4% of average load 0.119064 LDB: Average compute 0.001355 is 1.1% of average load 0.119064 LDB: TIME 19602.7 LOAD: AVG 0.119064 MAX 0.169139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 19602.7 LOAD: AVG 0.119064 MAX 0.169139 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: TIME 19602.7 LOAD: AVG 0.119064 MAX 0.169139 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19602.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19602.7 PRESSURE: 7437000 108.112 156.437 -11.3564 156.437 74.7845 -104.301 -11.3574 -104.301 6.83974 GPRESSURE: 7437000 127.553 182.653 65.5492 104.635 72.4541 -3.93676 81.618 -58.8499 89.3872 PRESSAVG: 7437000 7.65899 -6.99563 8.50577 -6.99558 2.01642 -0.159975 8.50579 -0.159944 -30.2325 GPRESSAVG: 7437000 7.46579 -7.23423 8.3468 -6.64021 2.31919 0.0651222 8.68088 -0.0366622 -30.5841 TIMING: 7437000 CPU: 19601, 0.00258938/step Wall: 19601, 0.00258938/step, 1.84349 hours remaining, 209.863281 MB of memory in use. ENERGY: 7437000 645.2566 1897.8549 1847.2425 96.9596 -213072.8753 18341.9128 0.0000 0.0000 34600.1916 -155643.4573 299.5365 -190243.6489 -155547.1651 299.4041 63.2456 96.4647 563061.0903 -6.8524 -6.9330 PRESSURE: 7438000 50.4088 11.2372 -46.5193 11.2367 19.0704 112.577 -46.5183 112.578 -21.0733 GPRESSURE: 7438000 24.883 -3.14481 -13.258 -5.30323 55.5443 12.6382 -105.161 158.157 57.0622 PRESSAVG: 7438000 -18.5339 -37.1333 -11.2432 -37.1333 21.291 13.4182 -11.2433 13.4182 21.9239 GPRESSAVG: 7438000 -18.5357 -36.2996 -10.9747 -37.7382 21.1439 13.2794 -11.2061 13.4388 22.0083 TIMING: 7438000 CPU: 19603.6, 0.00259792/step Wall: 19603.6, 0.00259792/step, 1.84885 hours remaining, 209.863281 MB of memory in use. ENERGY: 7438000 627.6519 1912.5413 1845.4937 106.7974 -212670.0413 18087.0192 0.0000 0.0000 34488.8405 -155601.6972 298.5725 -190090.5378 -155506.0651 299.2456 16.1353 45.8298 562615.3618 8.2270 8.2055 PRESSURE: 7439000 -96.816 179.567 41.4613 179.566 140.378 -132.852 41.4611 -132.853 254.389 GPRESSURE: 7439000 -70.0974 146.53 97.5058 182.24 196.98 -194.818 47.1045 -87.9826 253.665 PRESSAVG: 7439000 36.5711 1.27181 6.36364 1.2718 -29.1944 3.8218 6.36368 3.82177 -5.90761 GPRESSAVG: 7439000 36.8704 1.07753 6.73189 1.79469 -29.0298 4.34514 6.4713 3.70923 -6.02291 TIMING: 7439000 CPU: 19606.1, 0.00256587/step Wall: 19606.1, 0.00256587/step, 1.82533 hours remaining, 209.863281 MB of memory in use. ENERGY: 7439000 664.1852 1923.2222 1852.4798 123.8882 -213334.7825 18430.9094 0.0000 0.0000 34668.5384 -155671.5592 300.1282 -190340.0976 -155573.9855 299.6180 99.3167 126.8493 563102.6030 0.4897 0.6059 PRESSURE: 7440000 26.2751 48.5209 48.5247 48.5214 -136.141 89.8232 48.5248 89.8229 314.25 GPRESSURE: 7440000 15.9566 50.4253 80.6873 20.8562 -70.6102 24.342 57.1416 119.075 357.932 PRESSAVG: 7440000 -17.3454 -9.8726 36.1767 -9.87262 7.89392 28.269 36.1766 28.269 -0.632157 GPRESSAVG: 7440000 -17.4781 -9.92384 35.6915 -10.0345 8.08354 27.8034 36.2583 28.2568 -0.450081 TIMING: 7440000 CPU: 19608.7, 0.00256969/step Wall: 19608.7, 0.00256969/step, 1.82734 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7440000 649.6614 1900.5547 1812.9921 104.8728 -213320.9180 18295.7401 0.0000 0.0000 34498.0597 -156059.0373 298.6524 -190557.0969 -155962.3583 299.2984 68.1281 101.0927 560749.7178 -3.3612 -3.2815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7440000 WRITING COORDINATES TO RESTART FILE AT STEP 7440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19612.8 LDB: ============== END OF LOAD BALANCING =============== 19612.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19612.8 LDB: ============= START OF LOAD BALANCING ============== 19613 LDB: Largest compute 5785 load 0.023528 is 19.8% of average load 0.119063 LDB: Average compute 0.001357 is 1.1% of average load 0.119063 LDB: TIME 19613 LOAD: AVG 0.119063 MAX 0.167469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 19613 LOAD: AVG 0.119063 MAX 0.167469 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 19613 LOAD: AVG 0.119063 MAX 0.167469 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: ============== END OF LOAD BALANCING =============== 19613 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19613 PRESSURE: 7441000 221.917 85.3217 67.1089 85.3227 72.962 -63.9301 67.1096 -63.9304 47.5989 GPRESSURE: 7441000 256.361 125.895 49.8935 79.0247 110.506 -83.6724 107.159 -48.8295 73.8055 PRESSAVG: 7441000 -15.4824 7.39019 -6.90221 7.39019 10.2553 4.56537 -6.9022 4.56541 7.53943 GPRESSAVG: 7441000 -15.2212 7.32617 -7.07869 7.6052 10.1421 4.67869 -6.75055 4.75111 7.31181 TIMING: 7441000 CPU: 19611.3, 0.00262153/step Wall: 19611.3, 0.00262153/step, 1.86347 hours remaining, 211.144531 MB of memory in use. ENERGY: 7441000 621.3132 1950.3940 1823.0372 101.6489 -213189.3033 18364.1216 0.0000 0.0000 34640.5251 -155688.2632 299.8857 -190328.7884 -155601.6856 298.5873 114.1592 146.8908 560885.9058 0.7708 0.7443 PRESSURE: 7442000 367.767 -138.98 -80.1753 -138.979 6.18267 8.38302 -80.1757 8.3819 154.884 GPRESSURE: 7442000 399.565 -99.3742 8.4366 -61.8047 27.078 101.966 -174.461 -129.676 212.765 PRESSAVG: 7442000 39.5741 3.64963 -24.1838 3.64966 -34.8204 -10.2471 -24.1838 -10.2472 14.8347 GPRESSAVG: 7442000 39.4187 3.46295 -24.1635 3.47792 -34.7309 -10.4167 -24.4427 -10.1143 15.0476 TIMING: 7442000 CPU: 19613.9, 0.0025997/step Wall: 19613.9, 0.0025997/step, 1.84723 hours remaining, 211.347656 MB of memory in use. ENERGY: 7442000 624.0076 1873.6317 1829.3747 107.7473 -212892.1712 18473.0148 0.0000 0.0000 34405.6348 -155578.7601 297.8522 -189984.3949 -155484.1176 299.4376 176.2779 213.1363 562882.6475 6.5295 6.5785 PRESSURE: 7443000 -109.924 -11.1821 98.7769 -11.1815 90.3106 76.2471 98.7781 76.2474 -272.745 GPRESSURE: 7443000 -143.812 -11.7251 82.6958 0.839976 195.793 107.98 20.0334 85.4898 -259.946 PRESSAVG: 7443000 -12.9032 -8.23331 15.9675 -8.23329 27.751 20.0242 15.9675 20.0242 -18.178 GPRESSAVG: 7443000 -13.1542 -7.90114 16.6144 -8.29205 27.7585 19.9305 16.0367 19.6395 -18.0171 TIMING: 7443000 CPU: 19616.5, 0.002572/step Wall: 19616.5, 0.002572/step, 1.82683 hours remaining, 211.347656 MB of memory in use. ENERGY: 7443000 648.0419 1906.9335 1861.7643 108.4130 -213151.0856 18096.4748 0.0000 0.0000 34475.4852 -156053.9729 298.4569 -190529.4581 -155970.3036 298.7653 -97.4528 -69.3216 561861.2852 -1.1101 -1.1376 PRESSURE: 7444000 -256.47 -104.804 36.9462 -104.803 -267.609 13.4319 36.9458 13.4306 -226.987 GPRESSURE: 7444000 -215.464 -124.824 72.8173 -83.1829 -272.894 -25.6679 78.4539 29.1741 -157.87 PRESSAVG: 7444000 36.2113 10.6259 5.94397 10.6259 -25.2088 11.1206 5.94397 11.1207 7.45967 GPRESSAVG: 7444000 36.4718 10.1745 5.84098 10.8485 -25.2497 10.9062 5.85989 11.725 7.20358 TIMING: 7444000 CPU: 19619.1, 0.00256654/step Wall: 19619.1, 0.00256654/step, 1.82224 hours remaining, 211.347656 MB of memory in use. ENERGY: 7444000 664.0107 1851.8956 1806.4859 95.9841 -212689.4942 18004.1713 0.0000 0.0000 34436.6305 -155830.3161 298.1206 -190266.9466 -155734.0369 298.1466 -250.3551 -215.4092 563060.3124 6.1541 6.1419 LDB: ============= START OF LOAD BALANCING ============== 19623.1 LDB: ============== END OF LOAD BALANCING =============== 19623.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19623.1 LDB: ============= START OF LOAD BALANCING ============== 19623.4 LDB: Largest compute 5785 load 0.024000 is 20.2% of average load 0.119050 LDB: Average compute 0.001353 is 1.1% of average load 0.119050 LDB: TIME 19623.4 LOAD: AVG 0.11905 MAX 0.167401 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.078 MB LDB: TIME 19623.4 LOAD: AVG 0.11905 MAX 0.167401 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 19623.4 LOAD: AVG 0.11905 MAX 0.167401 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19623.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19623.4 PRESSURE: 7445000 -0.299626 -56.7493 -99.3262 -56.7504 -177.333 -153.336 -99.3264 -153.335 -152.374 GPRESSURE: 7445000 13.8881 -47.0388 -102.649 -27.382 -114.291 -137.341 -132.696 -213.513 -131.697 PRESSAVG: 7445000 -6.63561 -24.6181 -21.1337 -24.6182 -15.2449 -6.5534 -21.1336 -6.5534 23.9191 GPRESSAVG: 7445000 -6.74322 -24.1129 -21.0852 -24.9668 -15.2288 -6.41313 -20.9677 -7.04473 23.8945 TIMING: 7445000 CPU: 19621.7, 0.00258273/step Wall: 19621.7, 0.00258273/step, 1.83302 hours remaining, 209.796875 MB of memory in use. ENERGY: 7445000 616.3633 1908.5010 1816.6006 110.0773 -212424.0409 17682.7326 0.0000 0.0000 34121.6412 -156168.1250 295.3937 -190289.7662 -156072.4330 298.4303 -110.0021 -77.3666 561603.4017 0.6795 0.6408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7445000 WRITING COORDINATES TO RESTART FILE AT STEP 7445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7446000 84.2771 56.5358 -76.0344 56.5369 -21.659 -47.0697 -76.0346 -47.0699 72.0023 GPRESSURE: 7446000 126.234 125.739 -118.286 -34.6305 1.00097 -25.0188 -21.5779 -33.7182 101.401 PRESSAVG: 7446000 -4.28103 -13.0392 -14.8064 -13.0392 -2.2599 7.51495 -14.8064 7.51495 4.77756 GPRESSAVG: 7446000 -4.25073 -13.4573 -14.9228 -12.6578 -2.41235 7.8899 -14.7946 7.30389 4.81334 TIMING: 7446000 CPU: 19624.3, 0.00261479/step Wall: 19624.3, 0.00261479/step, 1.85505 hours remaining, 209.996094 MB of memory in use. ENERGY: 7446000 641.4865 1941.8685 1851.4598 101.5240 -213201.1272 18267.9784 0.0000 0.0000 34578.6483 -155818.1617 299.3500 -190396.8100 -155723.6822 298.0835 44.8735 76.2120 561955.0109 -0.5878 -0.6166 PRESSURE: 7447000 -49.9871 -108.937 -92.9755 -108.937 -65.2224 1.75524 -92.9748 1.75682 156.257 GPRESSURE: 7447000 -3.99047 -92.6987 -87.3178 -137.702 -42.3741 -40.9171 -118.664 22.2833 182.886 PRESSAVG: 7447000 -12.3902 -4.01294 -19.0113 -4.01295 26.7054 34.3361 -19.0113 34.3361 -3.30709 GPRESSAVG: 7447000 -12.0871 -3.39375 -19.001 -3.96147 26.3442 34.4568 -18.4699 34.6581 -3.17499 TIMING: 7447000 CPU: 19626.8, 0.00257179/step Wall: 19626.8, 0.00257179/step, 1.82383 hours remaining, 209.996094 MB of memory in use. ENERGY: 7447000 605.0690 1901.9048 1849.9130 93.8183 -213273.3469 18398.5294 0.0000 0.0000 34705.7722 -155718.3402 300.4505 -190424.1124 -155621.1654 298.6994 13.6823 45.5071 563188.6948 3.6694 3.6941 PRESSURE: 7448000 -57.4314 -14.1622 238.712 -14.1624 -164.705 -4.40554 238.711 -4.40722 -230.29 GPRESSURE: 7448000 -78.0809 37.4767 208.46 -34.3989 -127.504 -20.4839 244.296 -29.3765 -151.068 PRESSAVG: 7448000 38.5282 27.3757 2.32045 27.3757 -5.87286 11.507 2.32043 11.507 -19.7517 GPRESSAVG: 7448000 38.211 26.9142 2.28335 26.9618 -5.45316 11.4074 2.06371 11.3023 -19.807 TIMING: 7448000 CPU: 19629.4, 0.00257285/step Wall: 19629.4, 0.00257285/step, 1.82386 hours remaining, 209.996094 MB of memory in use. ENERGY: 7448000 623.6601 1934.0468 1849.0195 108.4170 -212708.6758 17919.7250 0.0000 0.0000 34623.1475 -155650.6600 299.7352 -190273.8074 -155560.4938 299.9618 -150.8087 -118.8843 562847.1142 4.3012 4.3169 LDB: ============= START OF LOAD BALANCING ============== 19633.4 LDB: ============== END OF LOAD BALANCING =============== 19633.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19633.4 LDB: ============= START OF LOAD BALANCING ============== 19633.7 LDB: Largest compute 5796 load 0.024287 is 20.4% of average load 0.119050 LDB: Average compute 0.001359 is 1.1% of average load 0.119050 LDB: TIME 19633.7 LOAD: AVG 0.11905 MAX 0.16469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.309 MB LDB: TIME 19633.7 LOAD: AVG 0.11905 MAX 0.16469 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: TIME 19633.7 LOAD: AVG 0.11905 MAX 0.16469 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19633.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19633.7 PRESSURE: 7449000 -268.488 -8.03535 -28.4121 -8.03618 -328.249 14.7568 -28.4116 14.7559 -89.3391 GPRESSURE: 7449000 -209.233 -28.9787 -48.3201 28.4563 -328.289 -8.97158 -35.686 -42.0946 -62.8122 PRESSAVG: 7449000 -15.9418 -25.6736 -16.4033 -25.6736 22.9037 6.8935 -16.4033 6.8935 -5.93019 GPRESSAVG: 7449000 -16.0414 -25.7378 -16.4493 -25.4132 22.9405 6.82981 -16.1981 7.11893 -5.88249 TIMING: 7449000 CPU: 19632, 0.0026/step Wall: 19632, 0.0026/step, 1.84239 hours remaining, 211.339844 MB of memory in use. ENERGY: 7449000 674.9148 1898.5232 1842.6527 112.6570 -212449.7051 17792.7199 0.0000 0.0000 34799.0098 -155329.2276 301.2577 -190128.2374 -155236.3422 300.3557 -228.6920 -200.1117 563380.8836 0.3439 0.3389 PRESSURE: 7450000 145.85 83.4373 -82.0588 83.4371 157.477 51.7203 -82.0592 51.7217 242.399 GPRESSURE: 7450000 208.522 253.797 -28.1097 -12.3158 219.63 65.5294 -110.145 77.7695 199.134 PRESSAVG: 7450000 -25.1048 1.43819 4.88336 1.43817 14.9423 13.3249 4.88336 13.3249 13.4906 GPRESSAVG: 7450000 -24.4352 1.68106 4.85207 1.2012 14.531 13.6308 4.5812 13.1082 13.1331 TIMING: 7450000 CPU: 19634.6, 0.00257318/step Wall: 19634.6, 0.00257318/step, 1.82267 hours remaining, 211.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7450000 653.1318 1912.3698 1826.1772 117.0081 -213050.4010 18339.3182 0.0000 0.0000 34648.1711 -155554.2247 299.9519 -190202.3959 -155463.9754 299.6759 181.9086 209.0955 561609.2790 1.1094 1.0763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7450000 WRITING COORDINATES TO RESTART FILE AT STEP 7450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7451000 7.98969 -158.721 -111.745 -158.721 -32.7888 -136.838 -111.746 -136.839 105.119 GPRESSURE: 7451000 85.7314 -135.923 -166.734 -218.479 -43.0471 -69.0026 -119.968 -147.018 128.197 PRESSAVG: 7451000 -28.3965 -7.56991 -3.34319 -7.56987 19.1239 0.0203148 -3.34318 0.0202931 11.7326 GPRESSAVG: 7451000 -28.581 -7.74004 -3.62875 -7.72496 19.222 0.0613689 -2.63853 0.211627 11.6323 TIMING: 7451000 CPU: 19637.2, 0.0026321/step Wall: 19637.2, 0.0026321/step, 1.86368 hours remaining, 211.339844 MB of memory in use. ENERGY: 7451000 647.3566 1940.3540 1822.4704 114.1968 -213048.9536 18276.7471 0.0000 0.0000 34411.6566 -155836.1720 297.9044 -190247.8287 -155750.6508 299.4658 26.7732 56.9604 562647.1109 0.8200 0.7577 PRESSURE: 7452000 -10.6916 11.4199 -1.39026 11.4198 -60.5901 1.65119 -1.39181 1.65218 -58.1228 GPRESSURE: 7452000 36.3002 15.0083 14.9205 4.55571 -29.3829 -7.13509 -25.2153 8.64887 -29.0485 PRESSAVG: 7452000 -12.4282 14.8363 -11.7572 14.8363 11.7212 10.3534 -11.7573 10.3534 26.1285 GPRESSAVG: 7452000 -12.5501 14.5876 -10.81 15.2602 11.5078 10.413 -12.4391 10.2963 26.3579 TIMING: 7452000 CPU: 19639.8, 0.00256503/step Wall: 19639.8, 0.00256503/step, 1.81547 hours remaining, 211.339844 MB of memory in use. ENERGY: 7452000 651.7618 1841.2156 1835.1176 120.2215 -212815.8830 18163.4506 0.0000 0.0000 34368.0646 -155836.0514 297.5270 -190204.1160 -155737.2295 298.9732 -43.1348 -7.3771 562236.7752 8.4738 8.4385 LDB: ============= START OF LOAD BALANCING ============== 19643.8 LDB: ============== END OF LOAD BALANCING =============== 19643.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19643.8 LDB: ============= START OF LOAD BALANCING ============== 19644.1 LDB: Largest compute 5785 load 0.023417 is 19.7% of average load 0.119065 LDB: Average compute 0.001358 is 1.1% of average load 0.119065 LDB: TIME 19644.1 LOAD: AVG 0.119065 MAX 0.164078 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.66 MB LDB: TIME 19644.1 LOAD: AVG 0.119065 MAX 0.164078 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 19644.1 LOAD: AVG 0.119065 MAX 0.164078 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19644.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19644.1 PRESSURE: 7453000 103.354 -18.7211 -48.1321 -18.7216 87.1215 -99.9551 -48.1323 -99.9541 -134.329 GPRESSURE: 7453000 109.125 -48.0256 -52.5164 48.1749 129.418 -143.92 4.082 -75.5184 -77.0147 PRESSAVG: 7453000 -12.0892 -5.39022 13.1194 -5.39021 9.30774 2.78248 13.1194 2.78247 7.99133 GPRESSAVG: 7453000 -12.0025 -5.03522 12.7033 -5.47434 9.38865 2.23336 13.1609 2.71542 8.11339 TIMING: 7453000 CPU: 19642.4, 0.00257988/step Wall: 19642.4, 0.00257988/step, 1.82527 hours remaining, 211.195312 MB of memory in use. ENERGY: 7453000 625.8600 1897.7500 1830.4999 105.3342 -213085.4425 18146.1583 0.0000 0.0000 34594.8191 -155885.0208 299.4900 -190479.8399 -155790.7947 298.8261 18.7156 53.8428 562302.5648 1.7366 1.8332 PRESSURE: 7454000 -172.056 238.453 -169.759 238.452 -108.718 -103.572 -169.759 -103.572 -13.237 GPRESSURE: 7454000 -161.128 239.52 -74.1309 228.404 -49.3065 -76.3599 -216.559 -2.77144 29.837 PRESSAVG: 7454000 -22.449 -7.50962 -10.3448 -7.50961 -4.79144 -12.7301 -10.3449 -12.73 7.66354 GPRESSAVG: 7454000 -22.4222 -8.06164 -10.7166 -7.17446 -4.58616 -12.3083 -9.63393 -12.5561 7.47765 TIMING: 7454000 CPU: 19644.9, 0.00257194/step Wall: 19644.9, 0.00257194/step, 1.81894 hours remaining, 211.195312 MB of memory in use. ENERGY: 7454000 653.0741 1897.9286 1805.6894 109.0183 -213455.7753 18378.7277 0.0000 0.0000 34573.0139 -156038.3234 299.3012 -190611.3373 -155939.8455 298.9825 -98.0034 -60.1993 562936.7822 -6.5256 -6.5102 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7455000 WRITING COORDINATES TO RESTART FILE AT STEP 7455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7455000 -108.098 -1.76355 -50.5591 -1.76286 50.4953 -57.8119 -50.5594 -57.8111 -78.9343 GPRESSURE: 7455000 -52.9462 5.99021 -9.38152 14.0287 88.4703 -61.0365 -33.6624 -103.213 -78.2708 PRESSAVG: 7455000 14.8155 21.9376 23.1574 21.9376 -15.6756 -2.17725 23.1574 -2.17723 0.915288 GPRESSAVG: 7455000 14.924 22.399 23.1112 21.9272 -15.8249 -2.36469 23.4992 -2.07027 1.1777 TIMING: 7455000 CPU: 19647.6, 0.00261992/step Wall: 19647.6, 0.00261992/step, 1.85214 hours remaining, 211.195312 MB of memory in use. ENERGY: 7455000 651.7289 1961.1930 1824.6748 110.9742 -212904.4350 18136.9459 0.0000 0.0000 34758.6597 -155460.2584 300.9084 -190218.9181 -155358.9913 299.1679 -45.5123 -14.2489 562539.1052 0.0184 0.0923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7455000 WRITING VELOCITIES TO RESTART FILE AT STEP 7455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7456000 7.13936 74.043 150.945 74.0441 -45.0283 -100.278 150.946 -100.278 271.935 GPRESSURE: 7456000 1.54041 72.3163 30.4152 41.8444 65.6051 -20.7778 95.0825 -260.734 271.951 PRESSAVG: 7456000 5.85393 30.7899 -3.37674 30.7899 11.6963 21.8288 -3.37669 21.8288 -12.963 GPRESSAVG: 7456000 6.05539 31.0036 -3.14024 30.5614 11.941 21.8525 -4.06442 21.8459 -13.3163 TIMING: 7456000 CPU: 19650.1, 0.00256555/step Wall: 19650.1, 0.00256555/step, 1.81299 hours remaining, 211.195312 MB of memory in use. ENERGY: 7456000 627.3008 1911.0655 1830.6235 106.9743 -212689.3861 18097.3454 0.0000 0.0000 34541.7258 -155574.3509 299.0304 -190116.0767 -155479.2971 300.2789 78.0155 113.0323 562500.1506 1.5291 1.5600 LDB: ============= START OF LOAD BALANCING ============== 19654.1 LDB: ============== END OF LOAD BALANCING =============== 19654.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19654.1 LDB: ============= START OF LOAD BALANCING ============== 19654.4 LDB: Largest compute 5785 load 0.023057 is 19.4% of average load 0.119114 LDB: Average compute 0.001362 is 1.1% of average load 0.119114 LDB: TIME 19654.4 LOAD: AVG 0.119114 MAX 0.1599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.91 MB LDB: TIME 19654.4 LOAD: AVG 0.119114 MAX 0.1599 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: TIME 19654.4 LOAD: AVG 0.119114 MAX 0.1599 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19654.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19654.4 PRESSURE: 7457000 -273.021 -108.994 -61.0243 -108.995 -255.435 56.2387 -61.0252 56.2391 -32.8558 GPRESSURE: 7457000 -242.09 -170.986 23.7952 -130.92 -238.452 4.80579 -78.6468 71.8085 24.3664 PRESSAVG: 7457000 5.80764 15.5421 -16.4489 15.5421 3.8683 5.2798 -16.4489 5.27983 -27.4269 GPRESSAVG: 7457000 5.73734 15.1182 -16.6384 15.7643 3.66669 5.37122 -16.1308 4.76657 -27.1138 TIMING: 7457000 CPU: 19652.7, 0.00257326/step Wall: 19652.7, 0.00257326/step, 1.81772 hours remaining, 212.222656 MB of memory in use. ENERGY: 7457000 673.0782 1893.7351 1828.4747 120.3125 -212935.1595 17926.7171 0.0000 0.0000 34588.1791 -155904.6628 299.4325 -190492.8419 -155808.5039 298.9826 -187.1039 -152.0586 562620.0648 -5.9170 -5.9033 PRESSURE: 7458000 -219.397 110.057 -68.5807 110.057 -2.38974 47.2737 -68.5812 47.2741 -93.8476 GPRESSURE: 7458000 -180.01 33.5337 -121.783 141.237 41.1327 85.5156 -39.0865 32.6377 -92.6974 PRESSAVG: 7458000 -0.260541 -36.1607 20.9044 -36.1607 4.13781 9.84766 20.9044 9.84764 1.47208 GPRESSAVG: 7458000 -0.557455 -35.9145 20.7337 -36.2289 4.56128 9.79732 20.882 10.0799 1.29193 TIMING: 7458000 CPU: 19655.3, 0.00256762/step Wall: 19655.3, 0.00256762/step, 1.81303 hours remaining, 212.222656 MB of memory in use. ENERGY: 7458000 654.3794 1941.8476 1828.2003 102.9897 -212695.5893 17852.2612 0.0000 0.0000 34577.3032 -155738.6078 299.3384 -190315.9110 -155640.3802 299.0180 -105.2113 -77.1916 561847.3850 1.7831 1.7652 PRESSURE: 7459000 -0.486643 -35.9079 -147.688 -35.9082 -114.841 30.2249 -147.687 30.2263 72.8248 GPRESSURE: 7459000 24.8225 -157.644 -210.236 26.4351 -85.3534 23.2827 -126.363 76.6946 108.564 PRESSAVG: 7459000 12.7155 -21.3238 14.6008 -21.3237 -13.9611 -5.79019 14.6007 -5.79017 7.66278 GPRESSAVG: 7459000 12.9008 -21.605 14.7154 -21.2092 -14.1683 -5.75703 14.7777 -5.78459 7.65358 TIMING: 7459000 CPU: 19657.8, 0.00256444/step Wall: 19657.8, 0.00256444/step, 1.81007 hours remaining, 212.222656 MB of memory in use. ENERGY: 7459000 645.1911 1899.9905 1822.8594 102.3403 -212890.1539 18203.0259 0.0000 0.0000 34644.1165 -155572.6303 299.9168 -190216.7468 -155480.9689 299.3572 -14.1676 16.0109 562526.3512 2.1391 2.1287 PRESSURE: 7460000 42.3098 -88.9536 -108.005 -88.9545 -101.72 -28.1148 -108.005 -28.1154 -126.715 GPRESSURE: 7460000 56.0173 -50.2079 -105.869 -42.3107 -15.1503 25.1817 -26.219 -60.7926 -126.412 PRESSAVG: 7460000 -10.2629 3.69995 6.97578 3.69996 7.76561 0.954029 6.9758 0.95404 -1.18649 GPRESSAVG: 7460000 -10.4931 4.17491 7.08661 3.25301 7.54141 0.865631 6.70967 0.980807 -0.91652 TIMING: 7460000 CPU: 19660.4, 0.00256702/step Wall: 19660.4, 0.00256702/step, 1.81117 hours remaining, 212.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7460000 635.8660 1892.6177 1789.2470 102.7311 -212764.0696 18033.4867 0.0000 0.0000 34540.9254 -155769.1959 299.0234 -190310.1213 -155676.0114 299.4333 -62.0418 -28.5149 561917.8360 -1.2279 -1.2894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7460000 WRITING COORDINATES TO RESTART FILE AT STEP 7460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19664.4 LDB: ============== END OF LOAD BALANCING =============== 19664.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19664.4 LDB: ============= START OF LOAD BALANCING ============== 19664.7 LDB: Largest compute 5796 load 0.022885 is 19.2% of average load 0.119106 LDB: Average compute 0.001359 is 1.1% of average load 0.119106 LDB: TIME 19664.7 LOAD: AVG 0.119106 MAX 0.16914 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 19664.7 LOAD: AVG 0.119106 MAX 0.16914 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: TIME 19664.7 LOAD: AVG 0.119106 MAX 0.16914 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: ============== END OF LOAD BALANCING =============== 19664.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19664.7 PRESSURE: 7461000 120.816 -113.076 -55.4351 -113.075 29.2176 -134.296 -55.434 -134.297 226.022 GPRESSURE: 7461000 174.196 -83.1647 35.8748 -99.3692 57.094 -130.51 -190.949 -129.083 241.055 PRESSAVG: 7461000 -28.0588 -29.2154 -1.48208 -29.2154 25.4238 -27.8507 -1.48205 -27.8506 0.823063 GPRESSAVG: 7461000 -28.0184 -28.8469 -1.58794 -29.2083 25.5665 -27.8163 -1.48399 -27.8009 0.472748 TIMING: 7461000 CPU: 19663, 0.00260815/step Wall: 19663, 0.00260815/step, 1.83947 hours remaining, 210.632812 MB of memory in use. ENERGY: 7461000 626.0876 1901.9316 1867.3106 114.6819 -213091.4445 18434.6765 0.0000 0.0000 34509.5178 -155637.2383 298.7515 -190146.7561 -155536.8928 299.1975 125.3519 157.4483 561565.3621 -0.6040 -0.6597 PRESSURE: 7462000 29.7416 57.6543 -37.8521 57.6546 198.916 -55.2085 -37.8532 -55.2089 -81.8074 GPRESSURE: 7462000 72.2862 69.5341 -22.63 81.9292 257.83 -145.37 -43.6249 -29.8387 -89.7828 PRESSAVG: 7462000 -6.73565 -47.8245 -27.7257 -47.8245 -0.341546 -11.4533 -27.7257 -11.4533 13.799 GPRESSAVG: 7462000 -6.73169 -47.8592 -27.9355 -47.3871 -0.595894 -11.2099 -27.142 -11.8194 13.8761 TIMING: 7462000 CPU: 19665.6, 0.0025723/step Wall: 19665.6, 0.0025723/step, 1.81347 hours remaining, 210.835938 MB of memory in use. ENERGY: 7462000 628.4528 1908.2927 1841.7752 101.2905 -212920.5399 18229.1707 0.0000 0.0000 34662.5547 -155549.0034 300.0764 -190211.5581 -155463.6295 299.6057 48.9502 80.1111 561884.6493 2.2406 2.1828 PRESSURE: 7463000 -103.459 107.748 64.0626 107.749 -20.7946 48.1279 64.0629 48.1282 26.4607 GPRESSURE: 7463000 -23.6604 171.247 72.1625 48.1053 -27.033 25.6598 27.3841 94.7484 45.911 PRESSAVG: 7463000 -64.9135 5.12846 25.6104 5.12847 31.7411 -23.0892 25.6104 -23.0891 36.0938 GPRESSAVG: 7463000 -65.002 5.07559 25.6419 5.24721 31.6586 -23.046 25.5991 -22.8031 36.1752 TIMING: 7463000 CPU: 19668.1, 0.00256168/step Wall: 19668.1, 0.00256168/step, 1.80527 hours remaining, 210.835938 MB of memory in use. ENERGY: 7463000 684.5403 1909.4662 1813.6088 110.1273 -212997.8565 18031.7653 0.0000 0.0000 34581.4319 -155866.9166 299.3741 -190448.3486 -155777.0686 298.8457 -32.5977 -1.5941 560473.9468 0.9738 0.9439 PRESSURE: 7464000 120.344 -84.0926 9.45522 -84.0922 -123.027 4.82991 9.45524 4.82918 -51.2942 GPRESSURE: 7464000 174.224 -75.2437 -25.4514 -72.642 -129.571 76.9113 25.1555 1.53698 -0.669315 PRESSAVG: 7464000 -0.824336 -3.0556 6.9216 -3.05561 19.3138 6.75079 6.92161 6.75084 11.3516 GPRESSAVG: 7464000 -0.961922 -2.66436 7.32789 -3.32692 19.3985 6.89216 6.90136 6.77101 11.4883 TIMING: 7464000 CPU: 19670.7, 0.00256083/step Wall: 19670.7, 0.00256083/step, 1.80396 hours remaining, 210.835938 MB of memory in use. ENERGY: 7464000 653.4018 1924.9807 1818.2730 106.3368 -213327.2045 18305.5049 0.0000 0.0000 34727.0481 -155791.6591 300.6347 -190518.7073 -155695.2696 299.0360 -17.9923 14.6612 563016.4703 9.9470 9.9750 LDB: ============= START OF LOAD BALANCING ============== 19674.7 LDB: ============== END OF LOAD BALANCING =============== 19674.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19674.7 LDB: ============= START OF LOAD BALANCING ============== 19675 LDB: Largest compute 5796 load 0.022352 is 18.8% of average load 0.119157 LDB: Average compute 0.001361 is 1.1% of average load 0.119157 LDB: TIME 19675 LOAD: AVG 0.119157 MAX 0.165638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.055 MB LDB: TIME 19675 LOAD: AVG 0.119157 MAX 0.165638 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.055 MB LDB: TIME 19675 LOAD: AVG 0.119157 MAX 0.165638 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19675 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19675 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7465000 WRITING COORDINATES TO RESTART FILE AT STEP 7465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7465000 -66.1417 -89.586 187.787 -89.5862 -220.366 68.9795 187.786 68.98 56.2447 GPRESSURE: 7465000 -47.9893 -118.478 200.41 -99.0495 -152.094 198.65 142.369 -28.5983 78.0408 PRESSAVG: 7465000 -27.1965 -31.2476 3.1666 -31.2476 14.845 -15.7446 3.16661 -15.7446 6.99168 GPRESSAVG: 7465000 -26.8275 -31.3869 2.75346 -31.3833 14.8852 -15.7979 3.07236 -15.6358 6.69717 TIMING: 7465000 CPU: 19673.3, 0.00263632/step Wall: 19673.3, 0.00263632/step, 1.85641 hours remaining, 212.121094 MB of memory in use. ENERGY: 7465000 656.3870 1910.1363 1862.6658 99.4714 -212976.3379 18253.6087 0.0000 0.0000 34608.9014 -155585.1672 299.6119 -190194.0686 -155495.8270 299.6549 -76.7544 -40.6807 563885.8208 -1.7866 -1.7484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7465000 PRESSURE: 7466000 -303.908 5.17878 77.9899 5.17929 -129.091 -140.289 77.9889 -140.29 -296.663 GPRESSURE: 7466000 -263.739 75.6704 109.263 -28.323 -72.4335 -196.29 57.0411 -6.25441 -284.278 PRESSAVG: 7466000 -23.1212 -18.6853 -15.5865 -18.6853 -1.20663 -49.9773 -15.5865 -49.9773 21.8173 GPRESSAVG: 7466000 -23.127 -18.6077 -15.3505 -18.8841 -1.19441 -50.0999 -15.7247 -49.8063 21.8625 TIMING: 7466000 CPU: 19675.9, 0.00256515/step Wall: 19675.9, 0.00256515/step, 1.80558 hours remaining, 212.121094 MB of memory in use. ENERGY: 7466000 649.3149 1931.8174 1815.7019 89.6682 -212450.7653 17835.1287 0.0000 0.0000 34561.6222 -155567.5121 299.2026 -190129.1343 -155461.1409 299.6104 -243.2208 -206.8170 562903.0922 -0.8368 -0.8196 PRESSURE: 7467000 167.319 -111.176 99.506 -111.177 44.5498 83.9058 99.5061 83.9057 -163.874 GPRESSURE: 7467000 219.522 -70.1364 126.943 -169.452 34.542 182.293 51.153 49.8974 -111.767 PRESSAVG: 7467000 5.16004 -10.494 -12.2797 -10.494 17.6815 -6.73322 -12.2796 -6.73325 -20.4735 GPRESSAVG: 7467000 5.37741 -10.4526 -12.4787 -10.2176 17.5047 -6.6417 -12.2623 -6.99127 -20.5846 TIMING: 7467000 CPU: 19678.5, 0.00255469/step Wall: 19678.5, 0.00255469/step, 1.79751 hours remaining, 212.121094 MB of memory in use. ENERGY: 7467000 608.2157 1915.8686 1832.5398 115.0432 -212763.5627 18059.4927 0.0000 0.0000 34474.2140 -155758.1887 298.4459 -190232.4027 -155667.5617 299.8284 15.9980 47.4325 561130.8780 0.7893 0.7658 PRESSURE: 7468000 -189.31 -18.4468 107.189 -18.4464 -72.1056 114.445 107.189 114.445 273.204 GPRESSURE: 7468000 -113.505 21.2107 69.1003 -101.436 -41.028 188.768 48.1045 174.78 277.806 PRESSAVG: 7468000 15.0399 -10.3671 -17.4495 -10.3671 -19.1397 -8.39515 -17.4494 -8.39508 4.56693 GPRESSAVG: 7468000 14.6725 -10.5419 -17.2455 -10.6282 -19.1559 -8.36816 -16.9659 -8.48388 4.61953 TIMING: 7468000 CPU: 19681, 0.0025598/step Wall: 19681, 0.0025598/step, 1.80039 hours remaining, 212.121094 MB of memory in use. ENERGY: 7468000 622.8848 1866.5169 1830.4319 107.7098 -212989.8972 18264.5445 0.0000 0.0000 34274.7720 -156023.0374 296.7193 -190297.8093 -155924.0466 298.9917 3.9296 41.0908 561653.5264 0.1557 0.0454 LDB: ============= START OF LOAD BALANCING ============== 19685 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19685 LDB: =============== DONE WITH MIGRATION ================ 19685 LDB: ============= START OF LOAD BALANCING ============== 19685.3 LDB: Largest compute 5796 load 0.022625 is 19.0% of average load 0.119121 LDB: Average compute 0.001356 is 1.1% of average load 0.119121 LDB: TIME 19685.3 LOAD: AVG 0.119121 MAX 0.165866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.406 MB LDB: TIME 19685.3 LOAD: AVG 0.119121 MAX 0.165866 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: TIME 19685.3 LOAD: AVG 0.119121 MAX 0.165866 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: ============== END OF LOAD BALANCING =============== 19685.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19685.3 PRESSURE: 7469000 213.114 68.3479 83.9497 68.3484 -4.42833 12.7037 83.9508 12.7042 -26.7212 GPRESSURE: 7469000 226.36 93.5279 0.691471 36.612 66.9121 3.40246 134.749 18.6405 -9.2198 PRESSAVG: 7469000 -6.54574 -61.5442 -5.78446 -61.5442 16.4921 -14.5583 -5.78442 -14.5584 11.0172 GPRESSAVG: 7469000 -6.67996 -61.3498 -5.63654 -61.1522 16.7421 -14.8885 -6.21113 -14.7691 10.5627 TIMING: 7469000 CPU: 19683.6, 0.0025759/step Wall: 19683.6, 0.0025759/step, 1.811 hours remaining, 209.863281 MB of memory in use. ENERGY: 7469000 620.8623 1908.4460 1825.9103 103.7936 -213492.3336 18248.6435 0.0000 0.0000 34676.1189 -156108.5590 300.1938 -190784.6779 -156021.1727 298.8062 60.6548 94.6841 559788.5894 6.9879 6.8749 PRESSURE: 7470000 89.0413 48.2449 -134.092 48.2455 129.722 123.235 -134.092 123.234 -39.3459 GPRESSURE: 7470000 106.446 -29.4241 -99.2873 72.9688 183.19 44.4216 -32.6487 192.994 -7.88758 PRESSAVG: 7470000 13.7411 2.97316 16.1898 2.97314 -8.51402 -27.7551 16.1898 -27.755 17.933 GPRESSAVG: 7470000 13.8087 2.67254 15.9084 2.95978 -8.66791 -27.4915 16.2585 -27.6325 18.047 TIMING: 7470000 CPU: 19686.2, 0.00256748/step Wall: 19686.2, 0.00256748/step, 1.80437 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7470000 622.9434 1882.3150 1827.4172 116.0827 -213469.6693 18291.9814 0.0000 0.0000 34512.4782 -156216.4514 298.7772 -190728.9296 -156121.4392 298.6445 59.8058 93.9163 561127.9825 7.7201 7.7293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7470000 WRITING COORDINATES TO RESTART FILE AT STEP 7470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7471000 -167.549 -164.303 -71.3067 -164.303 -70.0576 41.1759 -71.3065 41.1762 150.395 GPRESSURE: 7471000 -116.537 -149.871 -11.9985 -114.278 -15.7518 8.03764 -81.1007 45.5404 152.213 PRESSAVG: 7471000 7.98266 26.4218 -25.981 26.4218 1.845 -8.13672 -25.981 -8.13673 -7.84126 GPRESSAVG: 7471000 7.96894 26.7413 -25.8664 26.5066 1.70217 -7.78021 -26.2194 -7.70017 -7.76809 TIMING: 7471000 CPU: 19688.8, 0.00261466/step Wall: 19688.8, 0.00261466/step, 1.8368 hours remaining, 209.863281 MB of memory in use. ENERGY: 7471000 628.0084 1870.6006 1820.8323 103.2174 -213158.0302 18106.4730 0.0000 0.0000 34353.7580 -156275.1405 297.4031 -190628.8984 -156186.9192 297.9265 -29.0707 6.6413 562132.8934 0.6621 0.6343 PRESSURE: 7472000 -22.1938 115.008 29.5359 115.007 -44.7004 7.48887 29.5356 7.48912 107.659 GPRESSURE: 7472000 -5.26159 130.109 134.767 116.67 -3.02017 66.8125 -50.2986 -99.0018 143.703 PRESSAVG: 7472000 7.95467 24.0618 -9.20651 24.0618 10.0746 -20.0295 -9.20649 -20.0295 -17.9964 GPRESSAVG: 7472000 7.87994 23.7898 -9.17895 23.947 10.1915 -20.1779 -9.19372 -20.4087 -18.0002 TIMING: 7472000 CPU: 19691.3, 0.00256383/step Wall: 19691.3, 0.00256383/step, 1.80038 hours remaining, 209.863281 MB of memory in use. ENERGY: 7472000 643.6014 1923.6390 1825.1613 105.8915 -213190.6184 18258.5059 0.0000 0.0000 34538.9129 -155894.9065 299.0060 -190433.8194 -155797.6767 298.4014 13.5882 45.1405 562694.8954 0.0109 0.0237 LDB: ============= START OF LOAD BALANCING ============== 19695.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19695.4 LDB: =============== DONE WITH MIGRATION ================ 19695.4 LDB: ============= START OF LOAD BALANCING ============== 19695.6 LDB: Largest compute 5785 load 0.021004 is 17.6% of average load 0.119142 LDB: Average compute 0.001359 is 1.1% of average load 0.119142 LDB: TIME 19695.6 LOAD: AVG 0.119142 MAX 0.16243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 19695.6 LOAD: AVG 0.119142 MAX 0.16243 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 19695.6 LOAD: AVG 0.119142 MAX 0.16243 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19695.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19695.6 PRESSURE: 7473000 -44.0963 9.86737 154.764 9.86771 79.1428 -32.4265 154.763 -32.4283 17.1954 GPRESSURE: 7473000 -46.2266 73.1578 156.441 -18.4319 97.5409 -102.146 187.9 2.52846 97.3706 PRESSAVG: 7473000 23.4738 7.47561 2.95889 7.47559 -0.0334175 5.75497 2.9589 5.755 -18.1162 GPRESSAVG: 7473000 23.7098 7.18825 2.48279 7.5731 -0.0959734 5.57388 3.3268 5.84184 -18.3567 TIMING: 7473000 CPU: 19693.9, 0.00257657/step Wall: 19693.9, 0.00257657/step, 1.80861 hours remaining, 211.148438 MB of memory in use. ENERGY: 7473000 646.0512 1872.7541 1813.2177 96.1615 -213020.7023 18230.6871 0.0000 0.0000 34595.0513 -155766.7795 299.4920 -190361.8307 -155673.2129 298.9793 17.4140 49.5616 560940.9164 1.7747 1.7524 PRESSURE: 7474000 -45.4793 37.9605 -38.0004 37.9606 -170.574 91.0315 -38.0008 91.0315 -155.279 GPRESSURE: 7474000 52.3011 69.233 -46.5933 -50.3565 -193.185 84.4782 -83.784 115.666 -127.851 PRESSAVG: 7474000 -3.5486 41.1255 2.90216 41.1255 24.5172 -21.3813 2.90212 -21.3813 -6.78675 GPRESSAVG: 7474000 -3.4587 41.7186 3.26893 40.721 24.5129 -21.3394 3.2058 -21.3076 -6.60748 TIMING: 7474000 CPU: 19696.5, 0.00255916/step Wall: 19696.5, 0.00255916/step, 1.79568 hours remaining, 211.148438 MB of memory in use. ENERGY: 7474000 624.5743 1942.6703 1790.3706 108.6919 -212735.1461 18128.0873 0.0000 0.0000 34482.6682 -155658.0835 298.5191 -190140.7516 -155560.9354 299.4396 -123.7772 -89.5782 564531.7078 4.7273 4.8156 PRESSURE: 7475000 80.3414 -136.303 -33.96 -136.304 -21.5126 -82.1622 -33.96 -82.1623 -233.747 GPRESSURE: 7475000 93.2389 -106.937 26.5046 -154.214 -2.45228 -12.2887 3.80584 -211.349 -165.834 PRESSAVG: 7475000 -9.30765 15.5156 -38.3953 15.5156 -0.199074 -11.0291 -38.3953 -11.029 31.0459 GPRESSAVG: 7475000 -9.46273 15.0075 -38.3193 15.8112 0.155146 -11.0087 -38.4959 -11.3604 30.9516 TIMING: 7475000 CPU: 19699, 0.00256602/step Wall: 19699, 0.00256602/step, 1.79978 hours remaining, 211.148438 MB of memory in use. ENERGY: 7475000 610.0112 1877.1321 1810.1319 98.1330 -212634.8786 17852.3242 0.0000 0.0000 34725.8822 -155661.2639 300.6246 -190387.1461 -155568.4984 299.2164 -58.3059 -25.0160 562566.5266 7.1797 7.2147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7475000 WRITING COORDINATES TO RESTART FILE AT STEP 7475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7476000 22.2437 197.48 95.5786 197.479 97.1397 52.0307 95.5791 52.032 -100.574 GPRESSURE: 7476000 95.8615 242.711 7.22446 149.172 51.6371 17.6566 101.22 43.0584 -34.4738 PRESSAVG: 7476000 -12.5002 29.4783 3.4125 29.4783 5.90517 -14.9394 3.4125 -14.9394 18.5669 GPRESSAVG: 7476000 -12.1374 29.7928 3.25307 29.0313 5.42097 -15.4265 3.36253 -14.4747 18.5036 TIMING: 7476000 CPU: 19701.6, 0.00257791/step Wall: 19701.6, 0.00257791/step, 1.8074 hours remaining, 211.148438 MB of memory in use. ENERGY: 7476000 660.7422 1895.1563 1821.1099 115.8881 -213286.6367 18250.0711 0.0000 0.0000 34732.1128 -155811.5564 300.6786 -190543.6692 -155714.8821 299.0591 6.2698 37.6750 561231.9277 3.9906 3.9290 LDB: ============= START OF LOAD BALANCING ============== 19705.6 LDB: ============== END OF LOAD BALANCING =============== 19705.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19705.6 LDB: ============= START OF LOAD BALANCING ============== 19705.9 LDB: Largest compute 5785 load 0.021025 is 17.7% of average load 0.119044 LDB: Average compute 0.001355 is 1.1% of average load 0.119044 LDB: TIME 19705.9 LOAD: AVG 0.119044 MAX 0.164077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 19705.9 LOAD: AVG 0.119044 MAX 0.164077 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: TIME 19705.9 LOAD: AVG 0.119044 MAX 0.164077 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19705.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19705.9 PRESSURE: 7477000 -256.445 -4.02567 25.7691 -4.02704 -28.0713 -57.9111 25.7686 -57.9099 89.6971 GPRESSURE: 7477000 -247.02 87.3193 17.0476 -77.5319 39.6145 -104.791 -53.5888 31.7665 107.02 PRESSAVG: 7477000 -37.9161 10.821 -5.51202 10.821 21.1089 -35.4699 -5.51204 -35.47 27.464 GPRESSAVG: 7477000 -38.1433 10.5182 -5.4362 11.431 20.9388 -35.1014 -5.47478 -35.6861 27.6303 TIMING: 7477000 CPU: 19704.2, 0.00257094/step Wall: 19704.2, 0.00257094/step, 1.8018 hours remaining, 210.871094 MB of memory in use. ENERGY: 7477000 624.8918 1893.1326 1848.6938 102.0747 -212923.7442 18192.5406 0.0000 0.0000 34588.6411 -155673.7695 299.4365 -190262.4106 -155582.2275 299.1761 -64.9397 -33.4616 562709.0130 3.5523 3.4753 PRESSURE: 7478000 -207.167 -83.6403 18.8686 -83.6403 -57.4649 56.1021 18.87 56.1028 -38.1642 GPRESSURE: 7478000 -140.444 -29.5929 -15.7836 -62.8 6.64573 66.7749 61.2354 69.3989 -62.7891 PRESSAVG: 7478000 5.61616 -3.57408 45.8301 -3.57406 -6.39963 -6.51603 45.8301 -6.51607 -0.864922 GPRESSAVG: 7478000 5.88086 -3.20132 45.5751 -3.93849 -6.16228 -6.37856 46.0407 -6.82827 -1.1903 TIMING: 7478000 CPU: 19706.8, 0.0025583/step Wall: 19706.8, 0.0025583/step, 1.79223 hours remaining, 210.871094 MB of memory in use. ENERGY: 7478000 626.2298 1889.7043 1828.1837 108.3373 -212910.3750 18160.6090 0.0000 0.0000 34379.6132 -155917.6977 297.6270 -190297.3108 -155821.9614 299.5663 -100.9321 -65.5292 561512.2350 -0.5495 -0.4906 PRESSURE: 7479000 -21.1921 12.509 48.3828 12.5084 125.678 2.24978 48.3825 2.24944 -16.4724 GPRESSURE: 7479000 -30.682 69.2493 7.04491 -51.5942 184.866 3.58238 98.311 -116.88 29.0964 PRESSAVG: 7479000 -31.1935 -0.420884 -3.74037 -0.420901 18.771 -7.31395 -3.74033 -7.31395 20.326 GPRESSAVG: 7479000 -31.2195 -0.40275 -3.22782 -0.334769 18.4339 -7.84787 -4.08868 -7.11576 20.4645 TIMING: 7479000 CPU: 19709.3, 0.00256024/step Wall: 19709.3, 0.00256024/step, 1.79288 hours remaining, 210.871094 MB of memory in use. ENERGY: 7479000 633.2634 1921.8059 1827.9420 96.4396 -213240.9661 18300.8380 0.0000 0.0000 34689.3174 -155771.3597 300.3081 -190460.6770 -155672.6936 298.5935 29.3380 61.0934 561070.4769 2.6345 2.5596 PRESSURE: 7480000 -189.786 89.9833 -21.0948 89.9839 -100.99 -133.478 -21.0958 -133.478 -182.344 GPRESSURE: 7480000 -188.803 133.264 -44.7059 90.1908 -10.7625 -113.584 -1.10809 -138.749 -163.257 PRESSAVG: 7480000 -13.5727 -6.37853 4.71018 -6.37855 4.78686 -9.54657 4.71017 -9.54662 11.1371 GPRESSAVG: 7480000 -13.7691 -6.64031 4.1832 -6.15884 4.99397 -9.19187 4.58102 -9.3888 11.084 TIMING: 7480000 CPU: 19711.9, 0.00255673/step Wall: 19711.9, 0.00255673/step, 1.78971 hours remaining, 210.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7480000 650.2737 1978.4403 1852.8251 102.5268 -212935.0013 18045.7316 0.0000 0.0000 34608.7991 -155696.4047 299.6110 -190305.2038 -155598.5480 299.0490 -157.7066 -120.9409 562621.6274 0.7837 0.7696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7480000 WRITING COORDINATES TO RESTART FILE AT STEP 7480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19716.2 LDB: ============== END OF LOAD BALANCING =============== 19716.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19716.2 LDB: ============= START OF LOAD BALANCING ============== 19716.5 LDB: Largest compute 5785 load 0.021441 is 18.0% of average load 0.119149 LDB: Average compute 0.001360 is 1.1% of average load 0.119149 LDB: TIME 19716.5 LOAD: AVG 0.119149 MAX 0.164239 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19716.5 LOAD: AVG 0.119149 MAX 0.164239 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: TIME 19716.5 LOAD: AVG 0.119149 MAX 0.164239 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: ============== END OF LOAD BALANCING =============== 19716.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19716.5 PRESSURE: 7481000 74.5745 106.489 -143.317 106.489 76.8227 -6.95653 -143.318 -6.95723 -23.6174 GPRESSURE: 7481000 34.1896 66.0606 -138.101 166.065 173.209 14.8288 -194.833 -44.665 16.5017 PRESSAVG: 7481000 5.86244 -2.14453 6.33667 -2.14456 7.7906 -16.3527 6.33667 -16.3527 -8.71312 GPRESSAVG: 7481000 5.77206 -2.13532 6.55379 -2.53472 7.60828 -16.9324 6.32455 -15.9338 -8.59122 TIMING: 7481000 CPU: 19714.8, 0.0028947/step Wall: 19714.8, 0.0028947/step, 2.02549 hours remaining, 211.347656 MB of memory in use. ENERGY: 7481000 609.5449 1922.1410 1821.6678 109.7886 -212914.1496 18125.5908 0.0000 0.0000 34813.3495 -155512.0670 301.3818 -190325.4165 -155417.9705 300.1827 42.5933 74.6335 561994.7517 1.6466 1.5964 PRESSURE: 7482000 -83.6992 3.59812 111.183 3.59831 -89.3202 -108.985 111.184 -108.985 -157.372 GPRESSURE: 7482000 -44.1121 -13.1746 120.181 7.49444 -71.417 -94.5061 67.8058 -131.174 -102.936 PRESSAVG: 7482000 16.0032 13.2551 12.189 13.2551 -0.0310221 3.52839 12.1891 3.52839 -18.7022 GPRESSAVG: 7482000 16.3519 13.4983 12.3269 12.9895 -0.0934017 4.04412 11.7461 3.38601 -18.7472 TIMING: 7482000 CPU: 19717.3, 0.00255951/step Wall: 19717.3, 0.00255951/step, 1.79024 hours remaining, 211.550781 MB of memory in use. ENERGY: 7482000 657.4644 1940.8972 1821.8200 115.9565 -212435.0272 17948.9213 0.0000 0.0000 34559.2576 -155390.7103 299.1821 -189949.9678 -155294.8640 300.2397 -110.1306 -72.8218 561925.7787 -0.9100 -0.8296 PRESSURE: 7483000 -117.248 -41.8638 10.8588 -41.8631 131.16 -11.3744 10.8596 -11.3766 -171.252 GPRESSURE: 7483000 -39.876 -5.22952 -28.6293 55.8344 143.729 -39.8771 -29.4294 -43.8386 -143.349 PRESSAVG: 7483000 16.1925 -12.4101 -4.60669 -12.4101 -0.449883 1.01027 -4.60669 1.0103 -22.4523 GPRESSAVG: 7483000 16.2389 -12.6371 -4.6317 -12.139 -0.0986978 0.7448 -4.34074 0.943626 -22.8539 TIMING: 7483000 CPU: 19719.9, 0.00256/step Wall: 19719.9, 0.00256/step, 1.78987 hours remaining, 211.550781 MB of memory in use. ENERGY: 7483000 643.1229 1882.8448 1823.4922 114.2866 -212245.8656 17986.1833 0.0000 0.0000 34527.0671 -155268.8686 298.9035 -189795.9357 -155165.4967 300.5365 -52.4467 -13.1651 562819.6339 -2.2365 -2.2379 PRESSURE: 7484000 -179.539 31.6228 15.4804 31.6214 -274.7 45.8657 15.4807 45.8674 -118.862 GPRESSURE: 7484000 -69.6487 68.2847 7.60704 9.49708 -294.172 67.7351 -28.2068 -27.9126 -115.496 PRESSAVG: 7484000 5.131 -39.0303 -20.2267 -39.0303 -9.53592 -9.54277 -20.2268 -9.54277 10.1988 GPRESSAVG: 7484000 5.03032 -39.168 -20.2602 -38.8378 -9.48354 -9.56356 -20.0922 -9.46678 10.4611 TIMING: 7484000 CPU: 19722.4, 0.00255599/step Wall: 19722.4, 0.00255599/step, 1.78635 hours remaining, 211.550781 MB of memory in use. ENERGY: 7484000 667.2733 1853.0243 1824.9614 106.2049 -212436.7157 17914.0268 0.0000 0.0000 34595.6673 -155475.5578 299.4973 -190071.2251 -155378.4720 299.8022 -191.0335 -159.7723 564464.5982 1.9313 2.0026 LDB: ============= START OF LOAD BALANCING ============== 19726.5 LDB: ============== END OF LOAD BALANCING =============== 19726.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19726.5 LDB: ============= START OF LOAD BALANCING ============== 19726.7 LDB: Largest compute 5796 load 0.021070 is 17.7% of average load 0.119097 LDB: Average compute 0.001358 is 1.1% of average load 0.119097 LDB: TIME 19726.7 LOAD: AVG 0.119097 MAX 0.165374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 19726.7 LOAD: AVG 0.119097 MAX 0.165374 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: TIME 19726.7 LOAD: AVG 0.119097 MAX 0.165374 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19726.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19726.7 PRESSURE: 7485000 58.7536 -28.8776 -27.5405 -28.8784 -27.4114 -107.533 -27.5407 -107.534 55.8954 GPRESSURE: 7485000 59.875 -90.3856 -75.7506 -15.0657 31.8815 -119.046 -13.7045 -114.329 96.9255 PRESSAVG: 7485000 9.72981 -25.4885 14.1125 -25.4885 -14.4572 -21.5016 14.1126 -21.5016 -3.74274 GPRESSAVG: 7485000 9.79599 -25.8134 13.7938 -25.9806 -14.5038 -21.1811 14.2531 -21.5274 -3.95744 TIMING: 7485000 CPU: 19725, 0.00257628/step Wall: 19725, 0.00257628/step, 1.79982 hours remaining, 210.953125 MB of memory in use. ENERGY: 7485000 624.7191 1953.4700 1830.8530 100.2633 -212925.9294 18182.8707 0.0000 0.0000 34596.0497 -155637.7037 299.5007 -190233.7533 -155541.3682 299.6170 29.0792 62.8940 562293.5256 -2.8234 -2.8884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7485000 WRITING COORDINATES TO RESTART FILE AT STEP 7485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7486000 154.272 173.579 49.6046 173.578 -154.995 -27.8518 49.6044 -27.8526 -12.6893 GPRESSURE: 7486000 219.618 231.75 55.6784 122.049 -161.43 -56.1318 19.8656 49.5758 34.1796 PRESSAVG: 7486000 5.42829 3.31284 13.3645 3.31285 1.98268 -24.4384 13.3645 -24.4383 10.8387 GPRESSAVG: 7486000 5.39088 3.52731 13.8392 3.09159 1.98887 -24.4162 12.831 -24.2933 10.961 TIMING: 7486000 CPU: 19727.6, 0.0026022/step Wall: 19727.6, 0.0026022/step, 1.8172 hours remaining, 210.964844 MB of memory in use. ENERGY: 7486000 641.0093 1891.1555 1843.2423 114.5941 -212728.5822 18207.5609 0.0000 0.0000 34562.6168 -155468.4033 299.2112 -190031.0201 -155373.0656 299.2698 -4.4709 30.7891 562561.9248 6.0832 6.1136 PRESSURE: 7487000 74.7701 -10.1777 19.5098 -10.178 -117.291 -14.5394 19.511 -14.539 -87.9818 GPRESSURE: 7487000 125.832 37.8094 45.9553 -22.291 -47.7972 -45.0896 63.1198 -41.7365 -117.415 PRESSAVG: 7487000 -31.5162 20.6512 -8.17513 20.6512 -3.77855 -6.39466 -8.1751 -6.39466 41.3701 GPRESSAVG: 7487000 -31.6352 20.5608 -8.97315 20.8331 -3.59881 -6.98809 -8.02254 -6.25775 41.2159 TIMING: 7487000 CPU: 19730.2, 0.002565/step Wall: 19730.2, 0.002565/step, 1.79052 hours remaining, 210.964844 MB of memory in use. ENERGY: 7487000 638.8742 1971.0655 1810.0932 110.8954 -212378.7809 18033.7953 0.0000 0.0000 34445.6409 -155368.4163 298.1986 -189814.0572 -155267.7591 300.4219 -43.5009 -13.1270 562926.8984 2.0251 1.9939 PRESSURE: 7488000 66.0959 12.8951 5.29309 12.8945 -112.066 -220.738 5.29307 -220.737 28.8192 GPRESSURE: 7488000 73.293 26.2206 29.87 -31.3716 -28.1832 -284.982 35.1258 -197.166 50.6688 PRESSAVG: 7488000 -12.1719 11.4535 9.61716 11.4535 31.7743 10.0523 9.61718 10.0523 -5.44475 GPRESSAVG: 7488000 -12.0666 11.4966 10.1268 11.7222 31.4929 10.1404 9.3739 10.1306 -5.32456 TIMING: 7488000 CPU: 19732.7, 0.00255855/step Wall: 19732.7, 0.00255855/step, 1.7853 hours remaining, 210.964844 MB of memory in use. ENERGY: 7488000 639.5780 1892.6264 1840.9754 118.1289 -213234.1104 18250.9868 0.0000 0.0000 34639.4674 -155852.3475 299.8765 -190491.8149 -155756.6390 299.5778 -5.7169 31.9262 561812.7874 4.7192 4.7006 LDB: ============= START OF LOAD BALANCING ============== 19736.8 LDB: ============== END OF LOAD BALANCING =============== 19736.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19736.8 LDB: ============= START OF LOAD BALANCING ============== 19737 LDB: Largest compute 5796 load 0.021148 is 17.8% of average load 0.119091 LDB: Average compute 0.001356 is 1.1% of average load 0.119091 LDB: TIME 19737 LOAD: AVG 0.119091 MAX 0.16326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.695 MB LDB: TIME 19737 LOAD: AVG 0.119091 MAX 0.16326 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.695 MB LDB: TIME 19737 LOAD: AVG 0.119091 MAX 0.16326 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.695 MB LDB: ============== END OF LOAD BALANCING =============== 19737 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19737 PRESSURE: 7489000 -187.52 119.587 -1.94244 119.588 -91.4009 63.6185 -1.94311 63.6185 -93.1603 GPRESSURE: 7489000 -149.698 81.0252 -5.52051 95.406 -53.8904 57.2921 22.2179 -41.1097 -70.645 PRESSAVG: 7489000 -6.23486 -1.38338 -18.8522 -1.38339 -3.26704 -2.88847 -18.8522 -2.88847 -10.2104 GPRESSAVG: 7489000 -6.14085 -1.07961 -19.0334 -1.71521 -3.0247 -2.54754 -18.8662 -3.42938 -10.3995 TIMING: 7489000 CPU: 19735.3, 0.00256928/step Wall: 19735.3, 0.00256928/step, 1.79207 hours remaining, 210.578125 MB of memory in use. ENERGY: 7489000 641.3673 1926.6349 1833.8692 117.4803 -212411.2976 17931.4813 0.0000 0.0000 34487.2800 -155473.1846 298.5590 -189960.4646 -155386.2227 299.0578 -124.0269 -91.4111 563106.8112 -6.5708 -6.5217 PRESSURE: 7490000 -389.86 -138.478 -182.552 -138.479 38.7908 48.9551 -182.552 48.9545 -146.794 GPRESSURE: 7490000 -362.38 -106.475 -217.317 -161.224 70.3059 76.4099 -203.805 17.3543 -100.355 PRESSAVG: 7490000 -10.1243 -26.1726 7.14553 -26.1726 -12.4221 19.1043 7.14553 19.1043 22.8555 GPRESSAVG: 7490000 -10.1931 -26.5042 7.07878 -25.7011 -12.4437 18.6633 7.07013 19.261 23.0941 TIMING: 7490000 CPU: 19737.9, 0.00256034/step Wall: 19737.9, 0.00256034/step, 1.78513 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7490000 613.8617 1880.4026 1828.9254 112.5050 -212438.7494 17871.2992 0.0000 0.0000 34461.8229 -155669.9325 298.3386 -190131.7555 -155568.4678 299.6302 -165.9545 -130.8098 561563.0227 0.1030 0.1524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7490000 WRITING COORDINATES TO RESTART FILE AT STEP 7490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7491000 98.8442 -209.815 121.943 -209.815 -36.6119 184.172 121.943 184.173 57.9978 GPRESSURE: 7491000 89.0592 -177.569 144.715 -139.503 52.1936 254.249 82.3441 176.459 85.056 PRESSAVG: 7491000 18.1675 -50.678 33.8945 -50.678 -5.58968 18.7834 33.8945 18.7833 -8.20709 GPRESSAVG: 7491000 18.26 -50.7196 34.0513 -50.6002 -5.83537 19.1972 33.441 19.1315 -8.00458 TIMING: 7491000 CPU: 19740.5, 0.00258195/step Wall: 19740.5, 0.00258195/step, 1.79948 hours remaining, 210.578125 MB of memory in use. ENERGY: 7491000 651.6291 1912.8787 1838.9691 106.8688 -212770.1099 18153.4425 0.0000 0.0000 34614.8134 -155491.5083 299.6631 -190106.3217 -155396.9341 300.1982 40.0767 75.4363 563582.3366 1.4569 1.4733 PRESSURE: 7492000 215.837 -83.1989 -39.9445 -83.1986 234.436 18.8594 -39.9442 18.8613 275.984 GPRESSURE: 7492000 255.997 -23.945 -54.818 -68.0797 256.022 49.8786 -78.3026 32.215 325.902 PRESSAVG: 7492000 -43.2437 -26.9213 -3.86326 -26.9213 26.7516 27.9779 -3.86331 27.9779 12.5924 GPRESSAVG: 7492000 -43.3058 -26.7677 -4.10087 -27.0542 26.6617 27.705 -3.33946 27.8737 12.7496 TIMING: 7492000 CPU: 19743, 0.00256858/step Wall: 19743, 0.00256858/step, 1.78944 hours remaining, 210.578125 MB of memory in use. ENERGY: 7492000 638.3785 1911.1216 1856.3181 99.6967 -213264.2840 18658.8996 0.0000 0.0000 34638.4231 -155461.4463 299.8675 -190099.8694 -155364.2539 300.2775 242.0860 279.3071 561738.0412 -1.2999 -1.2981 LDB: ============= START OF LOAD BALANCING ============== 19747 LDB: ============== END OF LOAD BALANCING =============== 19747 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19747 LDB: ============= START OF LOAD BALANCING ============== 19747.3 LDB: Largest compute 5796 load 0.020541 is 17.2% of average load 0.119108 LDB: Average compute 0.001363 is 1.1% of average load 0.119108 LDB: TIME 19747.3 LOAD: AVG 0.119108 MAX 0.166867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 19747.3 LOAD: AVG 0.119108 MAX 0.166867 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 19747.3 LOAD: AVG 0.119108 MAX 0.166867 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 19747.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19747.3 PRESSURE: 7493000 -97.8461 72.6457 -133.267 72.647 81.3824 -106.033 -133.267 -106.032 100.12 GPRESSURE: 7493000 -63.0184 92.315 -137.929 40.8591 100.179 -125.483 -111.352 -78.622 137.48 PRESSAVG: 7493000 10.2389 -4.58148 23.8304 -4.58149 19.2637 5.78045 23.8304 5.78046 -25.6481 GPRESSAVG: 7493000 9.92827 -4.20127 23.9904 -4.85724 19.3934 6.04761 23.6122 5.27705 -25.7259 TIMING: 7493000 CPU: 19745.6, 0.00258303/step Wall: 19745.6, 0.00258303/step, 1.79879 hours remaining, 211.347656 MB of memory in use. ENERGY: 7493000 663.7792 1847.2104 1848.4114 101.0690 -213215.1831 18467.8065 0.0000 0.0000 34593.9289 -155692.9777 299.4823 -190286.9065 -155593.4811 299.5847 27.8853 58.2134 562655.1627 1.2848 1.1986 PRESSURE: 7494000 232.941 27.8823 -14.3279 27.8828 -45.8177 -23.5503 -14.3281 -23.5503 -129.932 GPRESSURE: 7494000 231.622 27.3677 -26.4729 82.7575 -0.454087 -22.2899 -85.501 -73.0265 -75.7531 PRESSAVG: 7494000 35.0607 -37.4928 20.6968 -37.4928 -25.8784 13.492 20.6968 13.492 -9.57754 GPRESSAVG: 7494000 35.0669 -37.8821 20.2942 -37.5805 -25.6787 13.3896 20.8651 13.5449 -9.80163 TIMING: 7494000 CPU: 19748.2, 0.00257393/step Wall: 19748.2, 0.00257393/step, 1.79174 hours remaining, 211.347656 MB of memory in use. ENERGY: 7494000 650.9982 1951.2544 1823.5591 107.5583 -213062.9492 18277.8925 0.0000 0.0000 34286.7147 -155964.9718 296.8227 -190251.6866 -155870.7926 298.5882 19.0639 51.8048 561826.6965 -0.1318 -0.1378 PRESSURE: 7495000 -396.381 -5.97356 -10.0548 -5.97386 32.1391 121.678 -10.0544 121.678 -56.7216 GPRESSURE: 7495000 -354.41 -17.3262 48.7096 -79.3759 49.7273 237.666 -92.395 130.271 -23.266 PRESSAVG: 7495000 4.5339 4.94447 13.673 4.94446 -11.4867 3.89995 13.673 3.89992 4.45662 GPRESSAVG: 7495000 4.67775 4.89804 13.7665 4.53162 -11.8084 4.27642 13.8284 3.65175 4.52495 TIMING: 7495000 CPU: 19750.7, 0.00256349/step Wall: 19750.7, 0.00256349/step, 1.78376 hours remaining, 211.347656 MB of memory in use. ENERGY: 7495000 666.9995 1902.1824 1834.2294 101.2060 -212527.3714 17953.9558 0.0000 0.0000 34626.9695 -155441.8289 299.7683 -190068.7983 -155345.6799 299.2698 -140.3212 -109.3162 564360.4938 -0.8321 -0.8686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7495000 WRITING COORDINATES TO RESTART FILE AT STEP 7495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7496000 -307.503 -146.342 161.505 -146.34 38.3348 -46.541 161.504 -46.5412 137.706 GPRESSURE: 7496000 -216.92 -150.331 188.581 -161.725 124.631 -68.3471 106.37 38.4929 52.1417 PRESSAVG: 7496000 -3.98803 5.96605 -9.58833 5.96606 11.9481 -3.67305 -9.5883 -3.67311 -1.69892 GPRESSAVG: 7496000 -4.1932 5.68544 -9.45969 6.64557 12.3164 -4.26128 -9.61796 -3.46124 -2.04103 TIMING: 7496000 CPU: 19753.4, 0.00264224/step Wall: 19753.4, 0.00264224/step, 1.83783 hours remaining, 211.347656 MB of memory in use. ENERGY: 7496000 667.1271 1875.6452 1838.6728 105.4305 -212866.3490 18019.3142 0.0000 0.0000 34759.1908 -155600.9684 300.9130 -190360.1592 -155506.3939 299.9992 -43.8206 -13.3825 561508.5068 2.0870 2.0274 LDB: ============= START OF LOAD BALANCING ============== 19757.4 LDB: ============== END OF LOAD BALANCING =============== 19757.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19757.4 LDB: ============= START OF LOAD BALANCING ============== 19757.7 LDB: Largest compute 5796 load 0.021350 is 17.9% of average load 0.119124 LDB: Average compute 0.001357 is 1.1% of average load 0.119124 LDB: TIME 19757.7 LOAD: AVG 0.119124 MAX 0.162647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19757.7 LOAD: AVG 0.119124 MAX 0.162647 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 19757.7 LOAD: AVG 0.119124 MAX 0.162647 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: ============== END OF LOAD BALANCING =============== 19757.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19757.7 PRESSURE: 7497000 -13.7247 -6.95084 -55.8067 -6.95088 -127.782 149.324 -55.8066 149.323 -141.652 GPRESSURE: 7497000 30.309 -32.5189 -78.7509 -19.4203 -73.1748 190.028 -87.5901 146.266 -124.61 PRESSAVG: 7497000 15.9699 19.6892 -39.4155 19.6892 -23.6669 -4.3178 -39.4155 -4.3177 16.7858 GPRESSAVG: 7497000 16.0455 19.9671 -39.2763 18.9559 -24.046 -4.04799 -39.6959 -4.18842 16.9738 TIMING: 7497000 CPU: 19756, 0.00257371/step Wall: 19756, 0.00257371/step, 1.78945 hours remaining, 212.117188 MB of memory in use. ENERGY: 7497000 638.5685 1864.8142 1831.3703 104.0580 -212891.5657 18040.9195 0.0000 0.0000 34679.2901 -155732.5451 300.2213 -190411.8352 -155625.8078 299.7262 -94.3863 -55.8253 561420.3439 3.0296 2.9911 PRESSURE: 7498000 153.803 -30.2476 76.101 -30.2479 -139.281 -162.031 76.1003 -162.029 5.89882 GPRESSURE: 7498000 98.3786 -8.92122 39.581 19.0713 -63.0614 -205.947 101.125 -50.4758 84.5968 PRESSAVG: 7498000 -5.93319 37.021 -22.5202 37.021 -3.58907 -2.73747 -22.5202 -2.73748 14.206 GPRESSAVG: 7498000 -6.19496 36.9385 -22.3551 37.4262 -3.30007 -2.83844 -22.4289 -2.60772 14.3044 TIMING: 7498000 CPU: 19758.5, 0.00256057/step Wall: 19758.5, 0.00256057/step, 1.77959 hours remaining, 212.187500 MB of memory in use. ENERGY: 7498000 643.9557 1904.8232 1788.8285 116.3820 -212684.6232 18094.5483 0.0000 0.0000 34550.8966 -155585.1890 299.1098 -190136.0856 -155490.0472 299.4447 6.8071 39.9713 562441.4191 1.5612 1.6031 PRESSURE: 7499000 26.2987 -239.653 33.4247 -239.652 -113.39 89.3336 33.4246 89.3323 -0.704824 GPRESSURE: 7499000 52.2281 -211.364 66.8471 -218.708 -25.7981 99.792 -17.5146 92.132 -19.333 PRESSAVG: 7499000 -15.2246 -18.2448 22.0426 -18.2448 42.0471 -20.319 22.0426 -20.319 -12.7141 GPRESSAVG: 7499000 -14.9602 -18.1878 21.8083 -18.0973 41.876 -20.1518 22.2635 -20.9751 -12.6268 TIMING: 7499000 CPU: 19761.1, 0.00256585/step Wall: 19761.1, 0.00256585/step, 1.78255 hours remaining, 212.187500 MB of memory in use. ENERGY: 7499000 620.8525 1946.7933 1835.5263 124.9406 -213139.1469 18150.9891 0.0000 0.0000 34682.7812 -155777.2640 300.2515 -190460.0452 -155682.9475 299.1325 -29.2652 2.3657 561778.8978 4.7028 4.7630 PRESSURE: 7500000 322.083 -149.826 -79.682 -149.826 179.185 29.1126 -79.682 29.1136 -118.102 GPRESSURE: 7500000 272.115 -157.381 -52.0219 -161.916 204.311 -5.79529 -68.2198 64.5765 1.962 PRESSAVG: 7500000 -21.7069 -31.3736 -38.6919 -31.3736 32.6814 -6.14071 -38.692 -6.14069 -13.0953 GPRESSAVG: 7500000 -21.7341 -31.4658 -38.5188 -31.7981 32.9393 -5.68176 -38.9703 -6.17617 -13.0895 TIMING: 7500000 CPU: 19763.6, 0.00256376/step Wall: 19763.6, 0.00256376/step, 1.78039 hours remaining, 212.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7500000 672.3145 1912.3034 1843.0498 116.3240 -213713.8145 18468.5969 0.0000 0.0000 34632.8715 -156068.3545 299.8194 -190701.2260 -155974.8893 298.6488 127.7219 159.4629 560622.2616 -0.7069 -0.6281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7500000 WRITING COORDINATES TO RESTART FILE AT STEP 7500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19767.7 LDB: ============== END OF LOAD BALANCING =============== 19767.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19767.7 LDB: ============= START OF LOAD BALANCING ============== 19768 LDB: Largest compute 5796 load 0.021832 is 18.3% of average load 0.119000 LDB: Average compute 0.001363 is 1.1% of average load 0.119000 LDB: TIME 19768 LOAD: AVG 0.119 MAX 0.162514 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.172 MB LDB: TIME 19768 LOAD: AVG 0.119 MAX 0.162514 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.172 MB LDB: TIME 19768 LOAD: AVG 0.119 MAX 0.162514 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.172 MB LDB: ============== END OF LOAD BALANCING =============== 19768 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19768 PRESSURE: 7501000 159.731 -48.7868 -46.2205 -48.787 -299.309 86.4644 -46.2201 86.4645 199.896 GPRESSURE: 7501000 207.315 -79.4848 3.83055 34.0403 -256.498 110.327 -67.2739 73.8426 204.485 PRESSAVG: 7501000 18.4143 -18.4484 -8.86791 -18.4484 -18.2052 46.0765 -8.86795 46.0765 -5.52213 GPRESSAVG: 7501000 18.2888 -18.6809 -8.62964 -18.2998 -18.5217 45.7478 -9.04444 46.1115 -5.10379 TIMING: 7501000 CPU: 19766.3, 0.00265018/step Wall: 19766.3, 0.00265018/step, 1.83967 hours remaining, 211.972656 MB of memory in use. ENERGY: 7501000 622.8979 1850.7706 1812.5557 108.8835 -212981.0124 18070.2112 0.0000 0.0000 34536.3182 -155979.3752 298.9836 -190515.6934 -155889.2255 297.8837 20.1059 51.7676 559982.9591 -1.7710 -1.7789 PRESSURE: 7502000 -1.28922 156.131 240.928 156.13 -54.6661 -88.1806 240.93 -88.1799 -74.1131 GPRESSURE: 7502000 55.4551 82.772 160.26 177.314 -33.6009 -84.489 320.751 -65.4707 -57.5216 PRESSAVG: 7502000 13.2607 9.12063 -4.75932 9.12063 -14.3845 12.9649 -4.75931 12.9649 -18.1065 GPRESSAVG: 7502000 13.8079 9.20047 -4.93326 8.94329 -14.5797 12.8091 -4.43365 12.8513 -18.4455 TIMING: 7502000 CPU: 19768.9, 0.00256055/step Wall: 19768.9, 0.00256055/step, 1.77674 hours remaining, 211.972656 MB of memory in use. ENERGY: 7502000 616.1876 1836.4185 1839.8168 114.9341 -213127.5883 18204.4837 0.0000 0.0000 34468.3612 -156047.3863 298.3953 -190515.7475 -155954.8991 298.4503 -43.3561 -11.8891 561833.3149 -6.4101 -6.4058 PRESSURE: 7503000 34.8835 107.676 -154.781 107.675 198.675 11.928 -154.781 11.9279 -56.8914 GPRESSURE: 7503000 107.196 120.289 -138.197 187.327 230.781 66.3474 -128.604 -90.3788 -63.5565 PRESSAVG: 7503000 12.2732 11.4347 12.4062 11.4347 21.1738 16.5586 12.4062 16.5586 -24.1954 GPRESSAVG: 7503000 11.941 11.0698 12.4731 11.6265 21.2104 17.0494 11.8132 16.2458 -23.8012 TIMING: 7503000 CPU: 19771.4, 0.00256423/step Wall: 19771.4, 0.00256423/step, 1.77858 hours remaining, 212.210938 MB of memory in use. ENERGY: 7503000 628.6733 1808.5281 1807.1096 108.4625 -213004.7124 18236.9970 0.0000 0.0000 34555.6428 -155859.2990 299.1509 -190414.9419 -155760.9460 298.8115 58.8891 91.4734 561089.8118 3.0839 3.1167 PRESSURE: 7504000 107.213 -98.5495 -74.0992 -98.5496 92.5144 73.3868 -74.0983 73.3858 6.5087 GPRESSURE: 7504000 170.841 -21.261 -122.005 -107.09 156.715 192.381 -51.6568 -30.899 -23.6064 PRESSAVG: 7504000 22.0148 -3.8306 22.0997 -3.8306 -3.51899 -22.2239 22.0996 -22.224 -44.6165 GPRESSAVG: 7504000 22.033 -3.21196 22.2107 -3.99878 -3.49851 -22.5959 22.2868 -22.0717 -44.6189 TIMING: 7504000 CPU: 19774, 0.00256451/step Wall: 19774, 0.00256451/step, 1.77806 hours remaining, 212.210938 MB of memory in use. ENERGY: 7504000 598.2571 1888.1081 1802.1427 96.8861 -213089.0004 18355.4717 0.0000 0.0000 34404.9627 -155943.1719 297.8464 -190348.1346 -155849.5856 298.2745 68.7453 101.3168 562061.2485 -8.7069 -8.6948 LDB: ============= START OF LOAD BALANCING ============== 19778 LDB: ============== END OF LOAD BALANCING =============== 19778 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19778 LDB: ============= START OF LOAD BALANCING ============== 19778.3 LDB: Largest compute 5796 load 0.021637 is 18.2% of average load 0.119097 LDB: Average compute 0.001362 is 1.1% of average load 0.119097 LDB: TIME 19778.3 LOAD: AVG 0.119097 MAX 0.165332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.703 MB LDB: TIME 19778.3 LOAD: AVG 0.119097 MAX 0.165332 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.703 MB LDB: TIME 19778.3 LOAD: AVG 0.119097 MAX 0.165332 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.703 MB LDB: ============== END OF LOAD BALANCING =============== 19778.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19778.3 PRESSURE: 7505000 128.531 -222.096 -72.7009 -222.097 128.584 53.555 -72.7 53.5556 -213.502 GPRESSURE: 7505000 143.704 -202.597 -100.003 -253.089 152.079 55.6547 -37.806 -14.5771 -155.446 PRESSAVG: 7505000 -25.9249 -7.57655 8.10762 -7.57654 8.40805 -1.01665 8.10761 -1.01667 32.9971 GPRESSAVG: 7505000 -25.7784 -7.80661 7.72212 -7.41632 8.56965 -1.18714 7.79128 -1.39764 33.0347 TIMING: 7505000 CPU: 19776.6, 0.00257601/step Wall: 19776.6, 0.00257601/step, 1.78532 hours remaining, 210.578125 MB of memory in use. ENERGY: 7505000 627.2048 1888.9248 1820.3146 106.7480 -213146.9325 18284.7849 0.0000 0.0000 34552.4176 -155866.5378 299.1229 -190418.9553 -155775.0629 298.4501 14.5377 46.7790 563307.7733 5.1601 5.2753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7505000 WRITING COORDINATES TO RESTART FILE AT STEP 7505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7506000 -39.7443 34.8833 66.676 34.8836 -62.761 34.5775 66.6756 34.577 -193.453 GPRESSURE: 7506000 -28.8352 48.8501 41.0202 89.3681 -11.1865 41.9613 41.8843 66.1698 -166.716 PRESSAVG: 7506000 -1.76525 -15.2776 22.7375 -15.2776 -5.21078 -11.696 22.7374 -11.696 32.3278 GPRESSAVG: 7506000 -1.79308 -15.4988 22.9793 -14.5492 -5.05075 -11.3907 22.7665 -11.4382 32.4396 TIMING: 7506000 CPU: 19779.1, 0.00258001/step Wall: 19779.1, 0.00258001/step, 1.78737 hours remaining, 210.781250 MB of memory in use. ENERGY: 7506000 640.4876 1856.4796 1819.2566 105.3668 -213266.9857 18263.3048 0.0000 0.0000 34524.1853 -156057.9050 298.8785 -190582.0903 -155958.5796 298.5310 -98.6527 -68.9126 563514.9463 8.4506 8.5319 PRESSURE: 7507000 170.94 95.6457 6.06597 95.6468 -182.655 22.6367 6.06578 22.6369 261.667 GPRESSURE: 7507000 184.628 -1.32465 -20.7207 75.8461 -168.967 -23.8748 85.661 33.6915 328.278 PRESSAVG: 7507000 -10.6104 -8.18543 7.56961 -8.18545 6.2442 5.20014 7.56957 5.20015 9.34122 GPRESSAVG: 7507000 -10.5465 -7.87516 7.82411 -8.70096 6.49554 4.74601 7.90444 5.17546 9.21813 TIMING: 7507000 CPU: 19781.7, 0.00255646/step Wall: 19781.7, 0.00255646/step, 1.77035 hours remaining, 210.781250 MB of memory in use. ENERGY: 7507000 639.7090 1882.5112 1833.3603 99.7341 -213899.1768 18533.2079 0.0000 0.0000 34689.6588 -156220.9955 300.3110 -190910.6543 -156126.8430 298.0999 83.3173 114.6465 561302.0842 1.6583 1.7224 PRESSURE: 7508000 -245.134 -2.78961 -25.4366 -2.78917 44.8903 123.814 -25.437 123.813 -6.63641 GPRESSURE: 7508000 -236.805 -97.3925 -28.8722 0.74525 96.1481 100.281 -35.6388 131.824 37.5202 PRESSAVG: 7508000 10.441 -10.324 -2.30208 -10.324 -1.00101 20.9515 -2.30207 20.9515 7.72386 GPRESSAVG: 7508000 10.3808 -10.7819 -2.12267 -10.3227 -1.30702 21.3047 -2.49721 21.0146 8.13856 TIMING: 7508000 CPU: 19784.3, 0.00256416/step Wall: 19784.3, 0.00256416/step, 1.77497 hours remaining, 210.781250 MB of memory in use. ENERGY: 7508000 656.4286 1898.9440 1859.8075 109.6615 -213476.9283 18184.1214 0.0000 0.0000 34586.3071 -156181.6581 299.4163 -190767.9652 -156085.2920 297.8226 -68.9599 -34.3788 559922.9283 5.7213 5.7374 LDB: ============= START OF LOAD BALANCING ============== 19788.3 LDB: ============== END OF LOAD BALANCING =============== 19788.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19788.3 LDB: ============= START OF LOAD BALANCING ============== 19788.5 LDB: Largest compute 5796 load 0.022159 is 18.6% of average load 0.119168 LDB: Average compute 0.001359 is 1.1% of average load 0.119168 LDB: TIME 19788.5 LOAD: AVG 0.119168 MAX 0.162507 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 19788.5 LOAD: AVG 0.119168 MAX 0.162507 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 19788.5 LOAD: AVG 0.119168 MAX 0.162507 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19788.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19788.6 PRESSURE: 7509000 -101.984 126.261 25.9413 126.262 50.7671 44.623 25.9416 44.6223 -39.3766 GPRESSURE: 7509000 -82.6131 96.5882 -2.38333 54.3016 58.9326 21.3549 81.6408 46.3336 25.447 PRESSAVG: 7509000 0.098059 -1.18984 50.7375 -1.18985 -15.3852 -16.1881 50.7375 -16.188 15.2126 GPRESSAVG: 7509000 0.171468 -0.690133 50.3699 -1.51998 -15.4648 -16.2466 50.653 -16.0323 15.2291 TIMING: 7509000 CPU: 19786.8, 0.00258497/step Wall: 19786.8, 0.00258497/step, 1.78865 hours remaining, 210.125000 MB of memory in use. ENERGY: 7509000 621.8923 1891.6604 1842.6994 125.0234 -213020.4928 18203.2468 0.0000 0.0000 34591.0741 -155744.8963 299.4576 -190335.9704 -155649.6952 298.4713 -30.1980 0.5888 562144.6926 -0.0249 -0.0214 PRESSURE: 7510000 -229.027 -64.5569 -75.2025 -64.5568 -26.1335 -141.676 -75.2027 -141.675 -264.467 GPRESSURE: 7510000 -218.304 -163.081 -79.5373 -1.9753 -12.0119 -157.862 -61.8279 -139.731 -192.521 PRESSAVG: 7510000 -12.4168 -3.23047 -8.96358 -3.23049 3.15378 -11.6387 -8.9636 -11.6387 28.2532 GPRESSAVG: 7510000 -12.4088 -3.16975 -8.89364 -2.67334 3.65585 -11.4314 -8.80802 -11.7857 27.998 TIMING: 7510000 CPU: 19789.4, 0.00256139/step Wall: 19789.4, 0.00256139/step, 1.77162 hours remaining, 210.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7510000 619.1987 1897.9726 1840.1969 104.2951 -212794.0974 17927.9229 0.0000 0.0000 34614.9047 -155789.6064 299.6639 -190404.5111 -155690.6099 298.9576 -173.2091 -140.9455 564044.8817 6.3301 6.4150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7510000 WRITING COORDINATES TO RESTART FILE AT STEP 7510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7511000 103.638 -0.093546 42.8261 -0.0928025 -44.0995 29.0113 42.826 29.0122 77.491 GPRESSURE: 7511000 157.305 -89.6563 20.0234 -93.3981 -40.5861 28.3385 47.2116 -9.84426 115.23 PRESSAVG: 7511000 4.55772 -11.6664 -8.38966 -11.6664 7.00265 3.82508 -8.38962 3.82512 6.47733 GPRESSAVG: 7511000 4.39467 -11.812 -8.4123 -12.0523 6.81202 3.66167 -8.72711 4.56637 6.79373 TIMING: 7511000 CPU: 19792.7, 0.00330412/step Wall: 19792.7, 0.00330412/step, 2.28443 hours remaining, 210.125000 MB of memory in use. ENERGY: 7511000 619.1795 1919.5430 1827.3283 106.3702 -213040.5526 18075.5533 0.0000 0.0000 34494.9892 -155997.5891 298.6258 -190492.5782 -155904.5054 298.7335 45.6763 77.3164 562170.5043 6.0126 6.0001 PRESSURE: 7512000 -122.053 7.54948 82.7211 7.54988 -495.321 -68.1918 82.721 -68.1904 -184.396 GPRESSURE: 7512000 -144.584 -20.8493 133.549 3.37511 -423.06 27.6403 24.9001 -88.8525 -135.667 PRESSAVG: 7512000 -14.5683 -39.5035 -8.80132 -39.5035 7.38249 12.318 -8.80133 12.318 2.37919 GPRESSAVG: 7512000 -14.3816 -39.8931 -8.6612 -38.8825 7.06577 12.2509 -9.01167 11.439 2.39971 TIMING: 7512000 CPU: 19795.3, 0.00255677/step Wall: 19795.3, 0.00255677/step, 1.76701 hours remaining, 210.125000 MB of memory in use. ENERGY: 7512000 669.2591 1885.1360 1824.8844 112.4158 -212763.4391 17965.8369 0.0000 0.0000 34594.8832 -155711.0237 299.4906 -190305.9069 -155619.6442 299.1134 -267.2566 -234.4371 565027.7241 -1.6022 -1.6387 LDB: ============= START OF LOAD BALANCING ============== 19799.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19799.3 LDB: =============== DONE WITH MIGRATION ================ 19799.3 LDB: ============= START OF LOAD BALANCING ============== 19799.5 LDB: Largest compute 5796 load 0.021873 is 18.4% of average load 0.119068 LDB: Average compute 0.001366 is 1.1% of average load 0.119068 LDB: TIME 19799.6 LOAD: AVG 0.119068 MAX 0.164638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.871 MB LDB: TIME 19799.6 LOAD: AVG 0.119068 MAX 0.164638 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 19799.6 LOAD: AVG 0.119068 MAX 0.164638 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19799.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19799.6 PRESSURE: 7513000 53.3299 181.567 -16.5089 181.567 141.909 64.8161 -16.5094 64.8161 -166.356 GPRESSURE: 7513000 82.4378 233.592 -57.667 106.988 199.181 31.8196 61.44 56.6718 -146.891 PRESSAVG: 7513000 42.0262 -0.0820745 35.0272 -0.0820955 -37.9821 11.5658 35.0271 11.5658 -14.8772 GPRESSAVG: 7513000 41.8885 -0.0494979 35.1291 -0.196014 -37.9238 11.4852 34.9935 12.2904 -14.8498 TIMING: 7513000 CPU: 19797.8, 0.00257734/step Wall: 19797.8, 0.00257734/step, 1.78051 hours remaining, 210.578125 MB of memory in use. ENERGY: 7513000 634.7213 1923.4305 1848.5264 105.5731 -213361.0832 18332.7267 0.0000 0.0000 34525.2553 -155990.8499 298.8878 -190516.1052 -155896.3764 298.7867 9.6275 44.9093 561051.8822 -3.6111 -3.6284 PRESSURE: 7514000 138.848 -78.0832 -225.303 -78.0835 181.869 -77.6278 -225.302 -77.6266 -40.5372 GPRESSURE: 7514000 118.801 -130.981 -152.39 -105.12 192.705 1.09245 -259.182 -76.5149 66.6672 PRESSAVG: 7514000 9.30998 10.89 17.1458 10.8899 17.4155 -23.5199 17.1458 -23.5199 -14.1949 GPRESSAVG: 7514000 9.26969 10.5803 17.1946 10.9138 17.6233 -23.6854 17.5568 -23.6972 -14.618 TIMING: 7514000 CPU: 19800.4, 0.00256339/step Wall: 19800.4, 0.00256339/step, 1.77016 hours remaining, 210.578125 MB of memory in use. ENERGY: 7514000 620.8000 1902.7930 1835.0209 108.2260 -212871.0035 18149.4932 0.0000 0.0000 34409.8321 -155844.8382 297.8886 -190254.6703 -155753.2064 298.9799 93.3933 126.0578 561481.2235 4.1769 4.0917 PRESSURE: 7515000 29.663 -21.6765 -1.8316 -21.6765 225.155 -46.9978 -1.83197 -46.9987 -73.6768 GPRESSURE: 7515000 31.3436 63.7088 17.0741 -33.1989 250.831 -52.4358 12.3403 -10.5509 -12.2015 PRESSAVG: 7515000 -7.53829 18.9931 7.80549 18.9931 -11.8604 40.017 7.80546 40.017 25.3218 GPRESSAVG: 7515000 -7.53766 19.4316 7.44336 18.7122 -11.8898 39.721 7.80663 40.7601 25.2527 TIMING: 7515000 CPU: 19803, 0.00256072/step Wall: 19803, 0.00256072/step, 1.76761 hours remaining, 210.578125 MB of memory in use. ENERGY: 7515000 615.1335 1902.7956 1840.3380 101.8780 -213444.5275 18553.1735 0.0000 0.0000 34604.9932 -155826.2156 299.5781 -190431.2089 -155733.4014 299.0431 60.3804 89.9911 562626.6785 1.9744 1.9418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7515000 WRITING COORDINATES TO RESTART FILE AT STEP 7515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7516000 -45.2685 62.8473 99.5901 62.8449 -149.747 0.204627 99.59 0.204905 -274.629 GPRESSURE: 7516000 -61.8138 -30.8703 95.5368 65.8651 -73.1387 -125.22 80.4414 4.27063 -218.822 PRESSAVG: 7516000 3.14391 11.164 -23.854 11.164 -18.963 23.5291 -23.8541 23.5291 12.957 GPRESSAVG: 7516000 2.88637 10.8783 -23.628 11.2768 -19.1121 23.9205 -23.7203 23.2117 13.4655 TIMING: 7516000 CPU: 19805.6, 0.00263677/step Wall: 19805.6, 0.00263677/step, 1.81937 hours remaining, 210.578125 MB of memory in use. ENERGY: 7516000 601.6581 1873.8504 1809.8810 109.0265 -212782.9554 17992.9351 0.0000 0.0000 34542.7541 -155852.8503 299.0393 -190395.6044 -155751.2853 298.5636 -156.5481 -117.9247 562933.7883 -0.9540 -0.9201 LDB: ============= START OF LOAD BALANCING ============== 19809.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19809.6 LDB: =============== DONE WITH MIGRATION ================ 19809.6 LDB: ============= START OF LOAD BALANCING ============== 19809.9 LDB: Largest compute 5796 load 0.020585 is 17.3% of average load 0.119065 LDB: Average compute 0.001357 is 1.1% of average load 0.119065 LDB: TIME 19809.9 LOAD: AVG 0.119065 MAX 0.169835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 19809.9 LOAD: AVG 0.119065 MAX 0.169835 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: TIME 19809.9 LOAD: AVG 0.119065 MAX 0.169835 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: ============== END OF LOAD BALANCING =============== 19809.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19809.9 PRESSURE: 7517000 -122.084 133.936 143.636 133.935 354.117 -19.7679 143.636 -19.7674 127.54 GPRESSURE: 7517000 -17.0814 137.853 146.336 109.143 355.03 46.577 125.44 -119.248 113.388 PRESSAVG: 7517000 9.5879 -11.525 4.55111 -11.525 19.2007 -5.06348 4.55112 -5.06348 -10.4128 GPRESSAVG: 7517000 9.67457 -11.6096 4.7601 -11.4934 19.3364 -4.74494 4.43788 -5.43537 -10.5659 TIMING: 7517000 CPU: 19808.2, 0.00257386/step Wall: 19808.2, 0.00257386/step, 1.77525 hours remaining, 210.566406 MB of memory in use. ENERGY: 7517000 652.7407 1843.3162 1832.4050 105.5223 -212714.1130 18257.0223 0.0000 0.0000 34850.1622 -155172.9443 301.7005 -190023.1065 -155079.6118 299.7278 119.8576 150.4454 561141.1436 6.1253 6.1483 PRESSURE: 7518000 155.155 -85.4839 -42.7077 -85.4836 479.864 116.868 -42.7084 116.869 290.521 GPRESSURE: 7518000 214.439 -151.599 -30.9866 -24.7513 478.082 179.378 -68.5291 76.2511 336.868 PRESSAVG: 7518000 -9.43079 -13.7139 15.0413 -13.7139 9.3808 2.44093 15.0413 2.44094 0.619097 GPRESSAVG: 7518000 -9.32475 -13.4921 14.8383 -13.4473 9.37205 2.41366 15.0736 2.79437 0.56459 TIMING: 7518000 CPU: 19810.8, 0.00258637/step Wall: 19810.8, 0.00258637/step, 1.78316 hours remaining, 210.769531 MB of memory in use. ENERGY: 7518000 636.1162 1876.5033 1823.6109 107.8223 -213765.8957 18658.9702 0.0000 0.0000 34922.8983 -155739.9745 302.3302 -190662.8728 -155648.9329 300.4435 308.5133 343.1299 562093.0908 0.1897 0.2040 PRESSURE: 7519000 172.752 35.3339 -167.938 35.3343 -199.009 2.41542 -167.94 2.41453 -107.307 GPRESSURE: 7519000 210.914 5.14168 -178.263 6.488 -151.243 -17.4029 -92.1567 89.9895 -100.905 PRESSAVG: 7519000 11.7845 -26.27 -13.3487 -26.27 -3.9788 0.542914 -13.3488 0.54291 -12.3227 GPRESSAVG: 7519000 11.6746 -26.5896 -13.1546 -26.5684 -3.73784 0.170991 -13.1056 0.899335 -12.4181 TIMING: 7519000 CPU: 19813.3, 0.00256661/step Wall: 19813.3, 0.00256661/step, 1.76882 hours remaining, 210.769531 MB of memory in use. ENERGY: 7519000 624.7567 1896.9612 1808.2841 112.5037 -212902.6073 18166.5645 0.0000 0.0000 34665.8709 -155627.6662 300.1051 -190293.5371 -155531.3732 298.7265 -44.5213 -13.7446 562750.3761 -1.5057 -1.4938 PRESSURE: 7520000 56.1539 -202.881 -137.062 -202.881 29.4763 -71.1198 -137.061 -71.1193 66.4363 GPRESSURE: 7520000 32.1579 -259.407 -188.692 -119.927 91.3396 78.1278 -85.8851 -187.491 119.413 PRESSAVG: 7520000 -6.51775 16.8825 10.1309 16.8825 37.8035 8.60759 10.131 8.60759 -31.6341 GPRESSAVG: 7520000 -6.40339 16.7097 10.0913 17.3958 37.6438 8.53044 10.0605 8.34475 -31.6229 TIMING: 7520000 CPU: 19815.9, 0.00256052/step Wall: 19815.9, 0.00256052/step, 1.76391 hours remaining, 210.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7520000 662.8028 1936.2114 1819.7369 104.6178 -212973.8870 18294.7937 0.0000 0.0000 34455.7829 -155699.9415 298.2864 -190155.7245 -155606.7086 299.4726 50.6888 80.9703 561206.2620 -0.1161 -0.1275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7520000 WRITING COORDINATES TO RESTART FILE AT STEP 7520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19819.9 LDB: ============== END OF LOAD BALANCING =============== 19819.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19819.9 LDB: ============= START OF LOAD BALANCING ============== 19820.2 LDB: Largest compute 5796 load 0.021548 is 18.1% of average load 0.119166 LDB: Average compute 0.001354 is 1.1% of average load 0.119166 LDB: TIME 19820.2 LOAD: AVG 0.119166 MAX 0.167539 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 19820.2 LOAD: AVG 0.119166 MAX 0.167539 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 19820.2 LOAD: AVG 0.119166 MAX 0.167539 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: ============== END OF LOAD BALANCING =============== 19820.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19820.2 PRESSURE: 7521000 89.3596 68.6731 -29.4637 68.6727 -105.079 49.7758 -29.4646 49.7752 -94.5366 GPRESSURE: 7521000 122.895 75.6977 -45.2941 10.6376 -74.116 -24.5545 2.21511 163.456 -47.3505 PRESSAVG: 7521000 19.6403 -12.9341 -49.3371 -12.9342 3.672 -16.4341 -49.3371 -16.4341 -33.6214 GPRESSAVG: 7521000 19.4548 -12.3393 -49.4295 -13.4371 3.9187 -16.4249 -49.3006 -16.338 -33.5568 TIMING: 7521000 CPU: 19818.5, 0.00265386/step Wall: 19818.5, 0.00265386/step, 1.82748 hours remaining, 210.542969 MB of memory in use. ENERGY: 7521000 625.7157 1909.1071 1812.0442 103.3908 -212486.3903 17940.8076 0.0000 0.0000 34352.3164 -155743.0084 297.3906 -190095.3248 -155651.2976 299.2600 -36.7520 0.4761 561138.9900 -3.4363 -3.3945 PRESSURE: 7522000 -231.728 51.0995 129.623 51.0998 127.547 19.6042 129.623 19.6005 -255.076 GPRESSURE: 7522000 -160.039 76.4471 93.5312 55.6809 99.1474 23.9023 130.062 -55.7948 -203.331 PRESSAVG: 7522000 -2.56498 0.0575923 -2.15653 0.0576098 18.12 -7.14029 -2.15652 -7.14031 -11.9785 GPRESSAVG: 7522000 -2.56746 -0.136858 -2.20522 0.1348 17.8844 -7.34141 -2.22403 -7.45803 -11.9097 TIMING: 7522000 CPU: 19821.2, 0.00260107/step Wall: 19821.2, 0.00260107/step, 1.7904 hours remaining, 210.578125 MB of memory in use. ENERGY: 7522000 627.5120 1860.8963 1834.7078 103.5628 -212740.5561 18074.2821 0.0000 0.0000 34348.6848 -155890.9104 297.3592 -190239.5952 -155797.6749 298.9639 -119.7524 -88.0741 562562.6144 1.1922 1.1358 PRESSURE: 7523000 -110.828 60.4563 43.9574 60.4557 -274.236 -16.3461 43.9566 -16.3474 -243.177 GPRESSURE: 7523000 -81.0563 -31.5151 53.8985 81.4926 -241.69 -7.39762 -6.68274 -79.4502 -206.884 PRESSAVG: 7523000 -10.1875 11.8602 13.5363 11.8603 34.3863 -6.14438 13.5363 -6.1444 -8.04233 GPRESSAVG: 7523000 -10.1086 11.6506 13.6718 11.7129 34.386 -5.7666 13.4931 -6.13447 -8.06369 TIMING: 7523000 CPU: 19823.7, 0.00256334/step Wall: 19823.7, 0.00256334/step, 1.76372 hours remaining, 210.578125 MB of memory in use. ENERGY: 7523000 636.0450 1882.3041 1825.8820 114.1433 -212843.9743 18056.4259 0.0000 0.0000 34563.2432 -155765.9309 299.2167 -190329.1740 -155675.6242 298.5709 -209.4135 -176.5436 564089.2806 5.3855 5.4046 PRESSURE: 7524000 166.965 5.53974 44.84 5.54067 241.021 -131.235 44.8397 -131.235 -151.786 GPRESSURE: 7524000 180.221 14.1761 -7.22098 -16.1235 259.714 -106.19 69.0517 -113.639 -86.9121 PRESSAVG: 7524000 -16.3713 12.5706 -10.0172 12.5706 6.41957 24.9088 -10.0172 24.9088 13.7783 GPRESSAVG: 7524000 -16.4773 12.1207 -9.93382 12.8491 6.63466 24.5378 -9.91166 25.0267 13.5184 TIMING: 7524000 CPU: 19826.3, 0.00256396/step Wall: 19826.3, 0.00256396/step, 1.76343 hours remaining, 210.578125 MB of memory in use. ENERGY: 7524000 612.1245 1879.7120 1826.5188 108.6760 -213291.3782 18176.8731 0.0000 0.0000 34626.9548 -156060.5189 299.7682 -190687.4737 -155962.9463 298.9534 85.4001 117.6744 558918.8894 1.2756 1.2253 LDB: ============= START OF LOAD BALANCING ============== 19830.3 LDB: ============== END OF LOAD BALANCING =============== 19830.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19830.3 LDB: ============= START OF LOAD BALANCING ============== 19830.6 LDB: Largest compute 5796 load 0.021353 is 17.9% of average load 0.119143 LDB: Average compute 0.001357 is 1.1% of average load 0.119143 LDB: TIME 19830.6 LOAD: AVG 0.119143 MAX 0.167966 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 19830.6 LOAD: AVG 0.119143 MAX 0.167966 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.039 MB LDB: TIME 19830.6 LOAD: AVG 0.119143 MAX 0.167966 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19830.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19830.6 PRESSURE: 7525000 12.4314 271.372 83.196 271.371 307.989 -18.1807 83.1957 -18.1808 -159.22 GPRESSURE: 7525000 34.4367 306.081 -16.6374 250.845 291.115 5.19238 58.4707 -33.3932 -60.6745 PRESSAVG: 7525000 -32.7992 15.7095 -4.60887 15.7096 39.8711 -13.1543 -4.60888 -13.1544 5.39237 GPRESSAVG: 7525000 -32.4881 15.6581 -5.06659 15.7407 39.3942 -12.8241 -4.52381 -12.9455 5.54256 TIMING: 7525000 CPU: 19828.9, 0.00258867/step Wall: 19828.9, 0.00258867/step, 1.77971 hours remaining, 212.136719 MB of memory in use. ENERGY: 7525000 642.8303 1838.1204 1826.4089 105.8437 -213128.3023 18367.7348 0.0000 0.0000 34576.9684 -155770.3957 299.3355 -190347.3642 -155679.5461 298.4959 53.7335 88.2922 562061.2533 4.1548 4.1495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7525000 WRITING COORDINATES TO RESTART FILE AT STEP 7525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7526000 70.8635 -96.027 0.510121 -96.0269 -143.32 226.405 0.510304 226.404 -63.7759 GPRESSURE: 7526000 102.134 -48.4363 56.5328 -104.417 -111.013 137.012 -38.7753 283.43 -25.0372 PRESSAVG: 7526000 -11.4188 -2.29921 23.7945 -2.29923 7.79693 22.4585 23.7945 22.4585 -6.02645 GPRESSAVG: 7526000 -11.6344 -1.6288 24.5252 -2.48114 8.09857 22.1885 23.8018 22.2764 -5.94572 TIMING: 7526000 CPU: 19831.6, 0.00272795/step Wall: 19831.6, 0.00272795/step, 1.87471 hours remaining, 212.136719 MB of memory in use. ENERGY: 7526000 641.2060 1850.6403 1849.9235 94.3646 -213145.8579 18131.7991 0.0000 0.0000 34497.8683 -156080.0562 298.6507 -190577.9245 -155993.4300 298.8183 -45.4109 -11.3056 562037.5627 -3.2161 -3.1605 PRESSURE: 7527000 40.4881 -98.236 97.2524 -98.237 -21.9182 8.06451 97.252 8.06503 -106.325 GPRESSURE: 7527000 14.3243 -79.342 117.564 -50.5885 120.656 -67.7508 94.909 41.4966 -116.578 PRESSAVG: 7527000 -2.94474 -3.62142 11.317 -3.62142 14.5557 -8.31312 11.3171 -8.31315 14.931 GPRESSAVG: 7527000 -3.01185 -3.9202 10.985 -3.45403 14.5355 -7.88457 10.8101 -8.35594 15.1938 TIMING: 7527000 CPU: 19834.2, 0.00256412/step Wall: 19834.2, 0.00256412/step, 1.76141 hours remaining, 212.136719 MB of memory in use. ENERGY: 7527000 595.8952 1902.8743 1845.8838 113.6846 -212950.6766 18054.0639 0.0000 0.0000 34606.1320 -155832.1428 299.5879 -190438.2748 -155741.6009 298.9377 -29.2518 6.1343 560683.6882 8.8473 8.9058 PRESSURE: 7528000 -86.724 -94.0864 5.22626 -94.0867 63.6535 64.0106 5.22516 64.0096 128.762 GPRESSURE: 7528000 -48.6157 -153.635 -35.1033 62.6005 100.031 154.488 88.59 75.0358 150.887 PRESSAVG: 7528000 38.4192 2.99937 7.03301 2.99937 -17.5669 23.7277 7.03298 23.7276 -21.1418 GPRESSAVG: 7528000 38.6994 2.71221 6.97191 2.87606 -17.6199 23.2833 7.47477 23.8016 -21.5528 TIMING: 7528000 CPU: 19836.7, 0.00256064/step Wall: 19836.7, 0.00256064/step, 1.75831 hours remaining, 212.136719 MB of memory in use. ENERGY: 7528000 639.6472 1872.4343 1796.9424 105.1618 -212609.1129 18066.5887 0.0000 0.0000 34348.7934 -155779.5451 297.3601 -190128.3385 -155682.5305 298.9583 35.2304 67.4343 559635.3036 -0.0965 -0.1578 LDB: ============= START OF LOAD BALANCING ============== 19840.7 LDB: ============== END OF LOAD BALANCING =============== 19840.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19840.7 LDB: ============= START OF LOAD BALANCING ============== 19841 LDB: Largest compute 5796 load 0.020989 is 17.6% of average load 0.119165 LDB: Average compute 0.001355 is 1.1% of average load 0.119165 LDB: TIME 19841 LOAD: AVG 0.119165 MAX 0.169265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 19841 LOAD: AVG 0.119165 MAX 0.169265 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 19841 LOAD: AVG 0.119165 MAX 0.169265 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19841 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19841 PRESSURE: 7529000 231.953 -87.6258 -163.029 -87.6258 54.3504 50.25 -163.03 50.251 63.9861 GPRESSURE: 7529000 234.524 -85.5732 -194.432 -54.5117 140.562 36.5317 -113.495 7.99406 74.0055 PRESSAVG: 7529000 12.2679 -10.6426 3.1342 -10.6426 -20.577 -1.33821 3.1342 -1.33822 7.41652 GPRESSAVG: 7529000 12.3262 -10.7806 3.07512 -10.7455 -20.5891 -0.974544 3.06369 -1.21806 7.52733 TIMING: 7529000 CPU: 19839.3, 0.0025994/step Wall: 19839.3, 0.0025994/step, 1.7842 hours remaining, 211.382812 MB of memory in use. ENERGY: 7529000 647.8943 1888.1291 1817.8374 99.3000 -212930.1338 18375.1894 0.0000 0.0000 34809.3854 -155292.3983 301.3475 -190101.7837 -155204.3102 300.0089 116.7631 149.6974 562730.8188 -0.2976 -0.2452 PRESSURE: 7530000 -175.246 49.9321 53.3594 49.9318 -330.915 114.574 53.3592 114.574 -194.754 GPRESSURE: 7530000 -153.958 -1.05333 60.2065 31.9016 -293.572 87.9993 76.2699 42.944 -164.634 PRESSAVG: 7530000 -2.80478 16.0847 4.89437 16.0847 -18.2004 6.60885 4.89439 6.60881 25.5328 GPRESSAVG: 7530000 -2.68183 16.3917 5.26539 16.2053 -18.3005 6.42924 4.7569 6.10635 25.7838 TIMING: 7530000 CPU: 19841.9, 0.00256123/step Wall: 19841.9, 0.00256123/step, 1.75729 hours remaining, 211.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7530000 608.4302 1871.3097 1834.7626 98.2651 -212502.8796 17874.3764 0.0000 0.0000 34577.7855 -155637.9500 299.3425 -190215.7356 -155548.3392 299.7931 -233.6385 -204.0544 564020.0175 1.5092 1.6005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7530000 WRITING COORDINATES TO RESTART FILE AT STEP 7530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7531000 87.9234 -33.4083 -82.2436 -33.4094 249.075 -13.9689 -82.2437 -13.9689 -73.6529 GPRESSURE: 7531000 132.852 -7.03348 -8.91659 -90.8736 296.901 18.7959 -48.4069 -96.2866 -64.4131 PRESSAVG: 7531000 -19.9189 -26.6913 3.47409 -26.6913 35.3403 5.16676 3.47408 5.16671 -12.9232 GPRESSAVG: 7531000 -19.9005 -26.9569 3.47322 -26.6107 35.0357 5.64945 3.36879 5.28939 -12.8322 TIMING: 7531000 CPU: 19844.5, 0.00260534/step Wall: 19844.5, 0.00260534/step, 1.78683 hours remaining, 211.656250 MB of memory in use. ENERGY: 7531000 609.7120 1914.5246 1874.8672 94.9172 -212966.3860 18184.4000 0.0000 0.0000 34631.7265 -155656.2384 299.8095 -190287.9650 -155566.7005 298.7689 87.7818 121.7799 563263.6503 0.8327 0.7677 PRESSURE: 7532000 -74.6813 -183.817 180.378 -183.816 31.8656 -20.0964 180.378 -20.0975 -23.011 GPRESSURE: 7532000 -43.035 -62.3579 178.054 -248.518 71.3472 -63.3367 175.006 72.1347 4.29636 PRESSAVG: 7532000 -2.77127 -8.70956 -5.48403 -8.70952 3.2628 -0.413427 -5.48404 -0.413425 -9.80069 GPRESSAVG: 7532000 -2.92511 -8.63228 -5.2232 -8.84797 3.40685 -0.519085 -4.99162 -0.300668 -9.88808 TIMING: 7532000 CPU: 19847.1, 0.00257674/step Wall: 19847.1, 0.00257674/step, 1.7665 hours remaining, 211.656250 MB of memory in use. ENERGY: 7532000 623.3214 1969.4814 1815.4785 111.9850 -212887.2023 18112.2290 0.0000 0.0000 34690.6175 -155564.0895 300.3193 -190254.7070 -155475.6952 299.2871 -21.9422 10.8695 562711.2785 -3.1031 -3.1354 LDB: ============= START OF LOAD BALANCING ============== 19851.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19851.1 LDB: =============== DONE WITH MIGRATION ================ 19851.1 LDB: ============= START OF LOAD BALANCING ============== 19851.3 LDB: Largest compute 5796 load 0.020357 is 17.1% of average load 0.119116 LDB: Average compute 0.001355 is 1.1% of average load 0.119116 LDB: TIME 19851.3 LOAD: AVG 0.119116 MAX 0.166466 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 19851.3 LOAD: AVG 0.119116 MAX 0.166466 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 19851.3 LOAD: AVG 0.119116 MAX 0.166466 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19851.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19851.3 PRESSURE: 7533000 314.198 228.456 66.7016 228.457 -97.7388 53.5476 66.7037 53.547 300.705 GPRESSURE: 7533000 324.282 189.333 93.8627 174.468 -31.9982 50.156 10.632 21.1964 327.113 PRESSAVG: 7533000 -4.27088 -9.64035 -20.2458 -9.64034 -43.043 -4.76155 -20.2458 -4.7616 34.3387 GPRESSAVG: 7533000 -4.29814 -9.83818 -21.0371 -9.67959 -42.7583 -4.53028 -20.3985 -4.75965 34.1884 TIMING: 7533000 CPU: 19849.6, 0.00257841/step Wall: 19849.6, 0.00257841/step, 1.76692 hours remaining, 209.589844 MB of memory in use. ENERGY: 7533000 665.5687 1894.6466 1826.7953 103.1630 -213019.3669 18157.3961 0.0000 0.0000 34489.8857 -155881.9115 298.5816 -190371.7972 -155792.4472 299.3318 172.3882 206.4654 559493.9890 -4.3251 -4.2893 PRESSURE: 7534000 -255.277 -134.698 76.6058 -134.698 -51.2247 -81.7362 76.6045 -81.7368 -84.0157 GPRESSURE: 7534000 -174.147 -218.822 117.01 -51.3573 -48.6282 -74.1226 76.414 -89.8606 -87.1654 PRESSAVG: 7534000 19.8971 -14.2459 -13.2161 -14.2459 -0.402313 41.3757 -13.2161 41.3757 -26.1946 GPRESSAVG: 7534000 19.9927 -13.6512 -12.5621 -15.0284 -0.564099 41.1628 -13.3878 41.6414 -26.1614 TIMING: 7534000 CPU: 19852.2, 0.00256019/step Wall: 19852.2, 0.00256019/step, 1.75373 hours remaining, 209.695312 MB of memory in use. ENERGY: 7534000 666.4920 1863.0099 1832.3148 117.0093 -212463.2568 17774.1636 0.0000 0.0000 34638.9639 -155571.3033 299.8722 -190210.2673 -155473.0889 299.7507 -130.1724 -103.3136 562015.7879 -2.2333 -2.2443 PRESSURE: 7535000 -105.325 129.127 -58.6217 129.126 228.704 -42.2818 -58.6217 -42.2815 -15.5779 GPRESSURE: 7535000 -90.8001 193.747 -71.6807 8.90683 289.79 -53.4716 -63.224 -95.1305 9.72747 PRESSAVG: 7535000 14.8837 12.9004 4.02627 12.9004 22.904 -2.27373 4.02628 -2.27366 -35.2314 GPRESSAVG: 7535000 14.4927 12.4456 3.76764 13.2379 23.118 -2.44439 4.1404 -2.55955 -35.1274 TIMING: 7535000 CPU: 19854.8, 0.00256631/step Wall: 19854.8, 0.00256631/step, 1.75721 hours remaining, 209.898438 MB of memory in use. ENERGY: 7535000 666.0557 1923.6272 1839.2212 110.6173 -212879.2064 18225.7233 0.0000 0.0000 34458.2894 -155655.6722 298.3081 -190113.9616 -155563.8051 299.9789 35.9336 69.5725 561274.7120 0.8521 0.8278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7535000 WRITING COORDINATES TO RESTART FILE AT STEP 7535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7536000 -79.5893 -36.208 62.386 -36.2084 9.91047 -179.277 62.386 -179.276 176.332 GPRESSURE: 7536000 -20.8536 -33.5479 -23.0443 -68.5174 34.6106 -203.927 146.918 -87.2091 198.287 PRESSAVG: 7536000 -3.06671 -12.5759 -14.2456 -12.5759 49.7425 -32.1911 -14.2456 -32.1911 -39.6065 GPRESSAVG: 7536000 -2.9487 -12.517 -14.0741 -12.7882 49.2677 -32.1616 -14.4448 -32.0345 -39.3581 TIMING: 7536000 CPU: 19857.4, 0.00258494/step Wall: 19857.4, 0.00258494/step, 1.76925 hours remaining, 209.898438 MB of memory in use. ENERGY: 7536000 607.6293 1925.3008 1812.6550 111.5931 -212734.9832 18098.9664 0.0000 0.0000 34431.8959 -155746.9426 298.0796 -190178.8386 -155649.4106 299.2591 35.5511 70.6812 561348.2061 2.3564 2.3203 LDB: ============= START OF LOAD BALANCING ============== 19861.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19861.4 LDB: =============== DONE WITH MIGRATION ================ 19861.4 LDB: ============= START OF LOAD BALANCING ============== 19861.6 LDB: Largest compute 5830 load 0.021011 is 17.6% of average load 0.119652 LDB: Average compute 0.001356 is 1.1% of average load 0.119652 LDB: TIME 19861.6 LOAD: AVG 0.119652 MAX 0.169222 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 19861.6 LOAD: AVG 0.119652 MAX 0.169222 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 19861.6 LOAD: AVG 0.119652 MAX 0.169222 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19861.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19861.6 PRESSURE: 7537000 -152.852 31.938 173.197 31.9375 -296.198 -1.05678 173.198 -1.05617 -355.156 GPRESSURE: 7537000 -162.704 77.1615 176.519 120.111 -281.998 -6.19003 48.3639 67.4498 -250.092 PRESSAVG: 7537000 -22.1115 -28.6243 2.10852 -28.6243 -7.65401 1.22766 2.10854 1.22768 45.074 GPRESSAVG: 7537000 -22.4047 -28.6732 1.85609 -28.3022 -7.50254 1.42554 2.51678 1.2032 45.0107 TIMING: 7537000 CPU: 19859.9, 0.00257308/step Wall: 19859.9, 0.00257308/step, 1.76041 hours remaining, 211.347656 MB of memory in use. ENERGY: 7537000 616.9073 1902.7061 1848.8710 104.2016 -212206.5012 17737.4549 0.0000 0.0000 34490.6861 -155505.6740 298.5885 -189996.3601 -155404.6930 299.1198 -268.0686 -231.5981 564089.8539 5.1028 5.0345 PRESSURE: 7538000 -178.237 -31.8695 -27.1213 -31.8698 -46.5413 33.4818 -27.1219 33.4835 32.4835 GPRESSURE: 7538000 -140.712 18.6427 -96.5238 -53.4959 -9.53596 -23.0273 -9.79681 127.984 69.949 PRESSAVG: 7538000 -13.8487 26.1645 -1.56888 26.1645 10.5577 29.7719 -1.56889 29.7719 12.5129 GPRESSAVG: 7538000 -13.6331 25.9073 -1.6268 26.1361 10.6008 29.535 -1.50414 29.4672 12.1782 TIMING: 7538000 CPU: 19862.5, 0.00255755/step Wall: 19862.5, 0.00255755/step, 1.74908 hours remaining, 211.347656 MB of memory in use. ENERGY: 7538000 648.2898 1896.5848 1838.1791 104.3704 -213006.7089 17999.5840 0.0000 0.0000 34713.2890 -155806.4118 300.5156 -190519.7008 -155712.0609 299.6098 -64.0981 -26.7661 561108.7361 3.0739 3.0487 PRESSURE: 7539000 129.35 61.1388 -95.0451 61.1394 88.1314 -60.9466 -95.045 -60.9466 76.3457 GPRESSURE: 7539000 120.149 30.0413 -96.0431 92.465 130.23 -36.5032 -55.2189 -47.9777 146.981 PRESSAVG: 7539000 -23.1867 46.7122 -11.6058 46.7122 33.3966 20.6832 -11.6057 20.6832 22.0347 GPRESSAVG: 7539000 -23.0296 47.2319 -11.2376 46.8065 33.1318 20.7053 -11.871 20.8837 22.2089 TIMING: 7539000 CPU: 19865.1, 0.00258684/step Wall: 19865.1, 0.00258684/step, 1.76839 hours remaining, 211.347656 MB of memory in use. ENERGY: 7539000 626.3472 1929.1557 1841.9506 98.1130 -213036.0603 18421.7566 0.0000 0.0000 34491.1471 -155627.5901 298.5925 -190118.7372 -155535.4809 299.4440 97.9423 132.4532 561532.1759 10.7482 10.7704 PRESSURE: 7540000 -255.482 0.38842 74.1858 0.388566 25.6722 77.1635 74.1858 77.1642 15.9892 GPRESSURE: 7540000 -217.858 1.47353 115.104 3.6999 68.7243 144.927 40.69 65.7999 35.4236 PRESSAVG: 7540000 7.13669 4.37307 3.15921 4.37308 32.6331 -22.3095 3.1592 -22.3095 -49.4569 GPRESSAVG: 7540000 7.24674 4.42834 2.91735 3.85501 32.4171 -22.2648 3.15543 -22.4081 -49.5359 TIMING: 7540000 CPU: 19867.6, 0.00257807/step Wall: 19867.6, 0.00257807/step, 1.76168 hours remaining, 211.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7540000 600.5657 1856.9873 1847.6946 115.5328 -212789.9349 18077.8159 0.0000 0.0000 34619.5724 -155671.7662 299.7043 -190291.3386 -155577.5303 299.2740 -71.2736 -37.9034 562067.3337 -3.2290 -3.2907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7540000 WRITING COORDINATES TO RESTART FILE AT STEP 7540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19871.8 LDB: ============== END OF LOAD BALANCING =============== 19871.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19871.8 LDB: ============= START OF LOAD BALANCING ============== 19872.1 LDB: Largest compute 5785 load 0.020361 is 16.9% of average load 0.120128 LDB: Average compute 0.001366 is 1.1% of average load 0.120128 LDB: TIME 19872.1 LOAD: AVG 0.120128 MAX 0.165514 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 19872.1 LOAD: AVG 0.120128 MAX 0.165514 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 19872.1 LOAD: AVG 0.120128 MAX 0.165514 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: ============== END OF LOAD BALANCING =============== 19872.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19872.1 PRESSURE: 7541000 -52.5263 -36.6466 -22.9313 -36.6462 60.6571 -30.2245 -22.9314 -30.2238 -314.029 GPRESSURE: 7541000 -57.8404 -112.206 -42.6594 83.4251 114.684 44.142 -32.7407 -59.16 -261.568 PRESSAVG: 7541000 -15.317 30.3899 -46.8396 30.3899 -7.06129 21.7916 -46.8396 21.7916 33.3341 GPRESSAVG: 7541000 -15.3681 30.5975 -46.408 30.8672 -6.91995 22.1769 -47.2386 21.9767 33.1397 TIMING: 7541000 CPU: 19870.4, 0.00272325/step Wall: 19870.4, 0.00272325/step, 1.86013 hours remaining, 210.578125 MB of memory in use. ENERGY: 7541000 641.5592 1892.8148 1846.2562 104.1906 -212552.8842 18009.1918 0.0000 0.0000 34571.9074 -155486.9643 299.2917 -190058.8716 -155398.1127 299.4100 -101.9660 -68.2414 562837.3543 3.6519 3.6172 PRESSURE: 7542000 290.518 18.8181 127.654 18.8179 -90.5914 181.049 127.654 181.048 -12.4733 GPRESSURE: 7542000 312.5 14.4426 51.769 13.7108 -62.3307 160.761 189.076 263.541 26.5655 PRESSAVG: 7542000 -3.76352 21.0604 10.4683 21.0605 40.6996 -22.7374 10.4683 -22.7374 -18.0095 GPRESSAVG: 7542000 -3.95391 20.6881 9.86127 20.9894 40.9059 -23.4944 10.8676 -22.1191 -17.6633 TIMING: 7542000 CPU: 19872.9, 0.0025566/step Wall: 19872.9, 0.0025566/step, 1.74559 hours remaining, 210.578125 MB of memory in use. ENERGY: 7542000 650.0428 1945.4953 1843.8821 112.6483 -212879.8513 18133.5894 0.0000 0.0000 34634.1063 -155560.0871 299.8301 -190194.1934 -155461.6643 299.7714 62.4845 92.2450 561290.2031 6.3088 6.4296 PRESSURE: 7543000 -393.02 89.9637 -131.98 89.9631 -82.5452 -16.8916 -131.98 -16.8915 -258.08 GPRESSURE: 7543000 -341.446 141.87 -98.76 95.5958 -41.4458 11.0793 -94.6959 -16.7357 -254.413 PRESSAVG: 7543000 22.8448 -2.16914 -15.7998 -2.16916 11.2221 8.27183 -15.7999 8.27189 -14.0188 GPRESSAVG: 7543000 22.8004 -2.20415 -15.2756 -2.3985 11.2761 8.52402 -15.9119 8.19247 -13.8837 TIMING: 7543000 CPU: 19875.5, 0.0026224/step Wall: 19875.5, 0.0026224/step, 1.78979 hours remaining, 210.578125 MB of memory in use. ENERGY: 7543000 646.1086 1883.1949 1851.2561 109.8237 -212548.5000 17616.6642 0.0000 0.0000 34811.4500 -155630.0025 301.3654 -190441.4525 -155544.9929 299.1574 -244.5482 -212.4350 561559.2758 6.6827 6.7309 PRESSURE: 7544000 -148.625 -32.1626 158.384 -32.1635 -138.433 143.396 158.384 143.396 -132.49 GPRESSURE: 7544000 -113.612 -37.413 173.777 -84.713 -117.395 234.138 117.797 101.693 -75.7527 PRESSAVG: 7544000 -7.15579 3.44623 24.7367 3.44624 8.22324 6.38882 24.7366 6.38881 14.702 GPRESSAVG: 7544000 -7.10207 3.46091 24.3487 3.40017 8.24423 6.69079 24.8582 6.08839 14.6535 TIMING: 7544000 CPU: 19878.1, 0.00259609/step Wall: 19878.1, 0.00259609/step, 1.77111 hours remaining, 210.578125 MB of memory in use. ENERGY: 7544000 671.0264 1899.3023 1849.9653 102.0999 -212894.5321 17981.1055 0.0000 0.0000 34568.4744 -155822.5584 299.2619 -190391.0327 -155731.3656 299.0318 -139.8492 -102.2531 564146.4397 5.2565 5.2652 LDB: ============= START OF LOAD BALANCING ============== 19882.2 LDB: ============== END OF LOAD BALANCING =============== 19882.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19882.2 LDB: ============= START OF LOAD BALANCING ============== 19882.4 LDB: Largest compute 5786 load 0.020852 is 17.4% of average load 0.120073 LDB: Average compute 0.001361 is 1.1% of average load 0.120073 LDB: TIME 19882.4 LOAD: AVG 0.120073 MAX 0.167667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 19882.4 LOAD: AVG 0.120073 MAX 0.167667 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: TIME 19882.4 LOAD: AVG 0.120073 MAX 0.167667 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19882.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19882.4 PRESSURE: 7545000 15.5041 87.3189 -47.4185 87.3186 -12.6307 -79.7562 -47.4165 -79.7561 -231.395 GPRESSURE: 7545000 26.1559 49.9856 -41.7381 108.77 -14.3132 -11.6986 21.8383 -111.58 -153.522 PRESSAVG: 7545000 13.9303 16.372 0.713032 16.372 -35.836 1.92593 0.713049 1.92595 20.698 GPRESSAVG: 7545000 13.789 16.3222 1.29126 16.3622 -35.9924 1.45091 0.329153 2.54321 20.899 TIMING: 7545000 CPU: 19880.7, 0.00259853/step Wall: 19880.7, 0.00259853/step, 1.77205 hours remaining, 209.554688 MB of memory in use. ENERGY: 7545000 592.0244 1856.3788 1859.7412 107.8960 -213227.9073 18125.1605 0.0000 0.0000 34680.6270 -156006.0794 300.2329 -190686.7064 -155912.7955 298.5847 -76.1737 -47.2266 562287.8423 -0.4026 -0.4348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7545000 WRITING COORDINATES TO RESTART FILE AT STEP 7545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7546000 -42.3193 82.9246 160.036 82.9245 -116.057 -25.8656 160.036 -25.8658 -197.497 GPRESSURE: 7546000 -68.4804 1.47376 133.173 169.521 -33.8541 19.3138 183.922 -57.5101 -157.639 PRESSAVG: 7546000 41.1345 -22.1062 -28.9651 -22.1062 -15.8837 -7.18242 -28.9651 -7.18242 -11.6105 GPRESSAVG: 7546000 41.4324 -21.5238 -29.5698 -22.2796 -15.938 -7.22753 -28.8333 -7.5213 -11.7955 TIMING: 7546000 CPU: 19883.4, 0.00261417/step Wall: 19883.4, 0.00261417/step, 1.78199 hours remaining, 209.554688 MB of memory in use. ENERGY: 7546000 616.5146 1878.7691 1831.6500 104.7797 -212757.0457 17847.6999 0.0000 0.0000 34617.6127 -155860.0197 299.6873 -190477.6323 -155757.4180 298.6017 -118.6244 -86.6578 562167.9928 4.5468 4.5663 PRESSURE: 7547000 -49.5845 -5.14843 30.3746 -5.14912 268.138 -2.53255 30.375 -2.52993 174.998 GPRESSURE: 7547000 29.1115 -62.8434 87.2651 30.7748 275.814 -33.3203 -45.1202 40.9643 195.112 PRESSAVG: 7547000 -27.2695 25.0294 41.5879 25.0294 -35.0721 -7.96378 41.5879 -7.9638 41.5974 GPRESSAVG: 7547000 -27.1922 24.6414 42.1584 25.0993 -35.1362 -8.03849 41.2384 -7.73125 41.578 TIMING: 7547000 CPU: 19886, 0.00261439/step Wall: 19886, 0.00261439/step, 1.78142 hours remaining, 209.554688 MB of memory in use. ENERGY: 7547000 641.7819 1838.7153 1838.6696 112.2048 -213418.8568 18443.8106 0.0000 0.0000 34255.5289 -156288.1458 296.5527 -190543.6747 -156192.4829 298.5880 131.1839 166.6791 561219.8263 -6.9147 -6.9168 PRESSURE: 7548000 158.385 -61.1274 -144.821 -61.1278 -184.106 105.554 -144.822 105.554 -136.605 GPRESSURE: 7548000 169.355 -81.6099 -149.014 -89.8452 -151.857 99.1333 -96.9491 162.026 -90.5031 PRESSAVG: 7548000 -3.89869 3.40264 -22.8637 3.40262 3.94267 3.02335 -22.8637 3.02337 2.13726 GPRESSAVG: 7548000 -3.90341 3.8339 -23.1205 3.21725 3.92574 3.68881 -22.5869 2.75706 2.11406 TIMING: 7548000 CPU: 19888.6, 0.0025789/step Wall: 19888.6, 0.0025789/step, 1.75652 hours remaining, 209.554688 MB of memory in use. ENERGY: 7548000 626.4079 1855.7906 1853.6069 115.6436 -212799.0700 18005.4907 0.0000 0.0000 34240.8719 -156101.2584 296.4259 -190342.1303 -156005.6716 297.7384 -54.1086 -24.3349 560409.7426 0.7271 0.7121 LDB: ============= START OF LOAD BALANCING ============== 19892.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19892.6 LDB: =============== DONE WITH MIGRATION ================ 19892.6 LDB: ============= START OF LOAD BALANCING ============== 19892.8 LDB: Largest compute 5786 load 0.020440 is 17.0% of average load 0.120109 LDB: Average compute 0.001365 is 1.1% of average load 0.120109 LDB: TIME 19892.8 LOAD: AVG 0.120109 MAX 0.16486 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 19892.8 LOAD: AVG 0.120109 MAX 0.16486 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 19892.8 LOAD: AVG 0.120109 MAX 0.16486 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: ============== END OF LOAD BALANCING =============== 19892.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19892.8 PRESSURE: 7549000 -243.397 76.5056 6.62111 76.5058 -119.601 85.9043 6.62072 85.9048 132.733 GPRESSURE: 7549000 -143.817 140.094 -52.1315 56.0135 -61.8513 96.4645 0.771742 75.3108 95.2391 PRESSAVG: 7549000 -15.7486 0.870816 -3.95482 0.87083 13.9515 -26.516 -3.9548 -26.516 -3.04139 GPRESSAVG: 7549000 -15.8076 0.727763 -3.7726 1.08653 14.0491 -26.9153 -4.15506 -26.6287 -3.14715 TIMING: 7549000 CPU: 19891.1, 0.00257505/step Wall: 19891.1, 0.00257505/step, 1.75318 hours remaining, 210.578125 MB of memory in use. ENERGY: 7549000 632.1002 1864.7851 1844.7241 112.2410 -212664.8998 17994.4285 0.0000 0.0000 34356.1030 -155860.5180 297.4234 -190216.6209 -155761.4170 298.2449 -76.7547 -36.8099 562798.9177 -1.6128 -1.6352 PRESSURE: 7550000 -241.173 -36.0157 -114.687 -36.0158 107.924 270.843 -114.688 270.844 -63.3143 GPRESSURE: 7550000 -194.541 3.11884 -55.6066 -7.18666 162.598 285.734 -157.942 254.235 -56.1836 PRESSAVG: 7550000 1.53014 -6.29726 -20.2463 -6.29728 -17.3312 15.6652 -20.2463 15.6652 11.7323 GPRESSAVG: 7550000 1.58701 -6.04625 -20.2696 -6.90865 -17.4032 15.5767 -20.3684 16.1113 11.7752 TIMING: 7550000 CPU: 19893.7, 0.00256314/step Wall: 19893.7, 0.00256314/step, 1.74436 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7550000 643.9313 1881.4205 1859.0657 109.7015 -213256.6300 18334.5135 0.0000 0.0000 34457.4038 -155970.5937 298.3004 -190427.9975 -155872.6639 298.4039 -65.5213 -29.3754 563540.4149 -1.3563 -1.3470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7550000 WRITING COORDINATES TO RESTART FILE AT STEP 7550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7551000 120.934 62.815 117.492 62.8163 -27.1499 101.552 117.493 101.554 16.2135 GPRESSURE: 7551000 111.573 82.3237 66.8565 105.075 68.8581 -21.4521 167.233 124.034 38.362 PRESSAVG: 7551000 4.4994 -5.42573 7.28494 -5.42572 20.9318 10.2835 7.2849 10.2834 -30.7046 GPRESSAVG: 7551000 4.26946 -5.57639 6.97585 -4.7052 21.036 10.4503 7.40802 9.79651 -30.6858 TIMING: 7551000 CPU: 19897.2, 0.00348704/step Wall: 19897.2, 0.00348704/step, 2.37216 hours remaining, 210.578125 MB of memory in use. ENERGY: 7551000 634.9758 1824.4636 1842.1970 116.9410 -212935.4430 18285.4381 0.0000 0.0000 34403.4789 -155827.9486 297.8336 -190231.4275 -155737.4285 298.8789 36.6659 72.9310 561552.1297 -1.7578 -1.7934 PRESSURE: 7552000 211.988 98.2007 -104.573 98.2002 -22.0106 14.2444 -104.573 14.2441 103.844 GPRESSURE: 7552000 297.097 146.64 -116.578 -4.03339 -36.4799 -6.39547 -125.173 -53.0214 131.793 PRESSAVG: 7552000 -23.6929 -1.19908 19.1596 -1.1991 27.75 24.833 19.1596 24.8329 2.15073 GPRESSAVG: 7552000 -23.4629 -0.954263 19.4391 -1.6762 27.614 24.6877 19.1592 24.9809 2.12107 TIMING: 7552000 CPU: 19899.7, 0.00256153/step Wall: 19899.7, 0.00256153/step, 1.74184 hours remaining, 210.578125 MB of memory in use. ENERGY: 7552000 650.8600 1889.6913 1812.7905 105.7654 -213228.1967 18443.3509 0.0000 0.0000 34364.5773 -155961.1612 297.4968 -190325.7385 -155871.7253 299.1963 97.9405 130.8032 562688.2967 2.0693 2.0907 LDB: ============= START OF LOAD BALANCING ============== 19903.8 LDB: ============== END OF LOAD BALANCING =============== 19903.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19903.8 LDB: ============= START OF LOAD BALANCING ============== 19904 LDB: Largest compute 5796 load 0.019753 is 16.5% of average load 0.120027 LDB: Average compute 0.001371 is 1.1% of average load 0.120027 LDB: TIME 19904 LOAD: AVG 0.120027 MAX 0.167702 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19904 LOAD: AVG 0.120027 MAX 0.167702 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 19904 LOAD: AVG 0.120027 MAX 0.167702 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 19904 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19904 PRESSURE: 7553000 -404.215 -56.5241 -21.4891 -56.5246 -83.9766 155.015 -21.4883 155.015 18.5649 GPRESSURE: 7553000 -368.313 -89.6152 -107.222 -106.793 -24.4246 167.241 -78.8128 138.271 16.7277 PRESSAVG: 7553000 14.121 -7.03387 -9.62755 -7.03389 -19.0292 3.49381 -9.62756 3.49379 -8.47479 GPRESSAVG: 7553000 13.9498 -7.01809 -9.99294 -6.90978 -19.1264 3.7502 -9.52145 2.97416 -8.18499 TIMING: 7553000 CPU: 19902.3, 0.00257389/step Wall: 19902.3, 0.00257389/step, 1.74953 hours remaining, 210.578125 MB of memory in use. ENERGY: 7553000 614.6886 1837.0621 1827.6680 108.0880 -212316.6480 17750.7948 0.0000 0.0000 34629.1421 -155549.2045 299.7871 -190178.3465 -155447.1519 299.5379 -156.5424 -125.3367 561183.5335 -4.4610 -4.4539 PRESSURE: 7554000 -66.478 -93.7139 -43.6202 -93.7147 -66.3413 -80.0934 -43.6205 -80.092 44.7279 GPRESSURE: 7554000 -27.5735 -81.6257 -93.8497 -47.8279 -13.5545 8.07241 -32.2368 -186.165 51.664 PRESSAVG: 7554000 -37.4292 9.12153 10.8484 9.12157 57.5626 0.682114 10.8484 0.682218 -12.1559 GPRESSAVG: 7554000 -37.0521 8.95171 11.4454 9.21117 57.5243 0.819281 10.3202 0.92496 -12.5293 TIMING: 7554000 CPU: 19904.9, 0.00255867/step Wall: 19904.9, 0.00255867/step, 1.73848 hours remaining, 210.835938 MB of memory in use. ENERGY: 7554000 624.8606 1862.4250 1843.2269 131.8335 -212678.8806 17951.2524 0.0000 0.0000 34751.2948 -155513.9874 300.8446 -190265.2822 -155418.6344 300.0559 -29.3638 3.5120 561978.9560 2.6592 2.6476 PRESSURE: 7555000 -117.816 -118.627 -81.5925 -118.626 -179.534 -18.4929 -81.5927 -18.4928 380.826 GPRESSURE: 7555000 -76.4595 -113.487 -65.8227 -145.098 -137.036 -9.82032 -134.097 -79.1256 389.871 PRESSAVG: 7555000 -14.7315 0.867467 -19.3634 0.867487 16.804 -11.149 -19.3634 -11.149 8.64944 GPRESSAVG: 7555000 -14.8894 0.773181 -19.8932 0.616938 16.9737 -11.5154 -18.8166 -10.9605 8.86502 TIMING: 7555000 CPU: 19907.4, 0.00256201/step Wall: 19907.4, 0.00256201/step, 1.74003 hours remaining, 210.835938 MB of memory in use. ENERGY: 7555000 609.9588 1852.4035 1832.6474 99.3195 -213295.2871 18266.4144 0.0000 0.0000 34667.7599 -155966.7835 300.1215 -190634.5434 -155873.1928 298.9246 27.8257 58.7917 562272.6629 3.5740 3.6498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7555000 WRITING COORDINATES TO RESTART FILE AT STEP 7555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7556000 190.227 -136.827 -75.0181 -136.827 292.007 -24.3682 -75.018 -24.3685 448.531 GPRESSURE: 7556000 200.025 -129.734 -142.495 -186.528 371.84 -11.3585 -100.495 -75.7835 462.297 PRESSAVG: 7556000 -3.76715 9.13771 3.29259 9.13771 5.69765 -4.11483 3.29258 -4.11484 -6.23535 GPRESSAVG: 7556000 -3.81888 9.25785 3.40981 8.96396 5.57509 -4.0083 2.93024 -4.30226 -6.2092 TIMING: 7556000 CPU: 19910.3, 0.00284513/step Wall: 19910.3, 0.00284513/step, 1.93153 hours remaining, 210.835938 MB of memory in use. ENERGY: 7556000 646.3310 1857.6467 1824.1792 117.7044 -213550.2959 18724.7359 0.0000 0.0000 34398.5839 -155981.1148 297.7912 -190379.6987 -155884.9872 298.3295 310.2550 344.7208 561133.9009 -1.4349 -1.4843 LDB: ============= START OF LOAD BALANCING ============== 19914.3 LDB: ============== END OF LOAD BALANCING =============== 19914.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19914.3 LDB: ============= START OF LOAD BALANCING ============== 19914.6 LDB: Largest compute 5796 load 0.021533 is 17.9% of average load 0.120064 LDB: Average compute 0.001367 is 1.1% of average load 0.120064 LDB: TIME 19914.6 LOAD: AVG 0.120064 MAX 0.167898 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19914.6 LOAD: AVG 0.120064 MAX 0.167898 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 19914.6 LOAD: AVG 0.120064 MAX 0.167898 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19914.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19914.6 PRESSURE: 7557000 -97.5493 -183.254 229.402 -183.255 -265.983 75.0844 229.402 75.0866 -42.4065 GPRESSURE: 7557000 -82.6105 -219.473 182.181 -215.149 -225.118 46.298 238.864 34.9003 4.56958 PRESSAVG: 7557000 -41.9555 -2.74208 -31.9091 -2.74209 -6.55092 6.3317 -31.909 6.33172 49.3695 GPRESSAVG: 7557000 -41.8879 -3.00585 -31.8211 -2.32038 -6.52534 6.85133 -31.3949 6.43338 49.3199 TIMING: 7557000 CPU: 19912.9, 0.00257347/step Wall: 19912.9, 0.00257347/step, 1.74639 hours remaining, 210.191406 MB of memory in use. ENERGY: 7557000 634.3246 1822.2097 1844.5288 106.7209 -213030.2095 18147.1774 0.0000 0.0000 34296.3801 -156178.8680 296.9064 -190475.2481 -156089.9870 298.5566 -135.3129 -101.0530 562812.0664 0.2877 0.3022 PRESSURE: 7558000 -190.719 100.909 -62.745 100.909 -51.851 4.03604 -62.7461 4.03614 80.446 GPRESSURE: 7558000 -153.665 88.8295 -112.935 76.6292 -57.8286 86.6605 -137.263 -102.643 138.032 PRESSAVG: 7558000 -35.5714 8.44792 10.0882 8.44797 -21.1256 12.4905 10.0882 12.4905 42.8825 GPRESSAVG: 7558000 -35.7102 8.56344 9.86463 8.34977 -21.4068 12.3544 9.91547 12.2432 43.0702 TIMING: 7558000 CPU: 19915.4, 0.00256305/step Wall: 19915.4, 0.00256305/step, 1.7386 hours remaining, 210.191406 MB of memory in use. ENERGY: 7558000 627.4980 1905.4727 1822.9608 102.7622 -213215.1340 18201.0779 0.0000 0.0000 34607.1860 -155948.1764 299.5971 -190555.3624 -155854.7308 298.3350 -54.0415 -24.4873 561377.4078 -4.6049 -4.6823 PRESSURE: 7559000 -97.2346 46.9942 -49.8674 46.9943 -310.71 178.471 -49.8675 178.47 -79.1402 GPRESSURE: 7559000 -38.825 28.5995 -39.1682 55.1598 -281.558 244.923 -40.8247 135.542 -49.6944 PRESSAVG: 7559000 -4.34445 12.2835 6.84716 12.2835 -7.83348 1.60322 6.84718 1.60322 24.8678 GPRESSAVG: 7559000 -4.19238 11.9813 6.88765 12.5451 -7.81824 1.91451 7.27961 1.73436 24.8145 TIMING: 7559000 CPU: 19918, 0.00257035/step Wall: 19918, 0.00257035/step, 1.74284 hours remaining, 210.191406 MB of memory in use. ENERGY: 7559000 651.1310 1856.3413 1832.8944 107.5870 -212630.3389 17942.0199 0.0000 0.0000 34416.2684 -155824.0970 297.9443 -190240.3654 -155721.0930 299.0257 -162.3614 -123.3592 564255.2316 4.2300 4.2679 PRESSURE: 7560000 -73.6839 139.982 -104.565 139.981 7.12056 0.764715 -104.565 0.762647 135.671 GPRESSURE: 7560000 -59.2837 60.0855 -126.324 108.579 33.3744 105.637 -160.865 -74.3854 198.71 PRESSAVG: 7560000 26.3464 10.5726 -34.851 10.5726 -26.1873 -21.6893 -34.851 -21.6893 11.0411 GPRESSAVG: 7560000 26.6326 10.9606 -34.9787 9.88013 -26.306 -21.8117 -35.3 -21.1281 10.7454 TIMING: 7560000 CPU: 19920.6, 0.00257971/step Wall: 19920.6, 0.00257971/step, 1.74847 hours remaining, 210.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7560000 617.4467 1826.2094 1848.4678 98.4109 -212925.6520 18248.3502 0.0000 0.0000 34527.8848 -155758.8821 298.9106 -190286.7669 -155664.8805 299.0199 23.0360 57.6002 562848.2169 3.7334 3.6906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7560000 WRITING COORDINATES TO RESTART FILE AT STEP 7560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19924.6 LDB: ============== END OF LOAD BALANCING =============== 19924.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19924.6 LDB: ============= START OF LOAD BALANCING ============== 19924.9 LDB: Largest compute 5786 load 0.021024 is 17.5% of average load 0.120032 LDB: Average compute 0.001368 is 1.1% of average load 0.120032 LDB: TIME 19924.9 LOAD: AVG 0.120032 MAX 0.166239 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 19924.9 LOAD: AVG 0.120032 MAX 0.166239 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 19924.9 LOAD: AVG 0.120032 MAX 0.166239 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 19924.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19924.9 PRESSURE: 7561000 -12.9357 -40.0969 -158.157 -40.0978 -128.245 -153.567 -158.157 -153.567 34.849 GPRESSURE: 7561000 -2.45379 -63.7977 -82.0261 -20.0593 -78.0727 -205.053 -161.006 -92.9249 71.9453 PRESSAVG: 7561000 27.5205 30.5321 -7.62199 30.5321 -35.1741 -20.3064 -7.622 -20.3064 -3.33146 GPRESSAVG: 7561000 27.1064 30.4241 -7.43234 31.0497 -34.91 -20.2106 -7.57053 -20.8347 -3.1502 TIMING: 7561000 CPU: 19923.2, 0.00261044/step Wall: 19923.2, 0.00261044/step, 1.76857 hours remaining, 210.894531 MB of memory in use. ENERGY: 7561000 646.1003 1857.2650 1812.8190 108.2881 -212946.2008 18113.6423 0.0000 0.0000 34568.5246 -155839.5616 299.2624 -190408.0862 -155749.0666 298.5419 -35.4439 -2.8604 561279.6176 -3.6617 -3.6513 PRESSURE: 7562000 112.51 -163.103 5.64023 -163.102 -158.542 112.788 5.64177 112.788 -192.534 GPRESSURE: 7562000 157.227 -203.931 -40.3894 -54.2029 -109.151 166.182 17.7234 68.0852 -191.843 PRESSAVG: 7562000 27.1779 -9.78939 -8.12622 -9.78934 -50.7984 6.08284 -8.12624 6.08288 25.5466 GPRESSAVG: 7562000 27.1701 -9.70251 -8.6757 -9.47908 -50.7023 5.67453 -7.40024 6.35216 25.4451 TIMING: 7562000 CPU: 19925.7, 0.00255615/step Wall: 19925.7, 0.00255615/step, 1.73108 hours remaining, 210.894531 MB of memory in use. ENERGY: 7562000 637.4247 1870.0710 1829.1452 111.7390 -212454.6608 17908.0312 0.0000 0.0000 34406.7416 -155691.5081 297.8618 -190098.2497 -155598.6414 298.7942 -79.5219 -47.9226 562290.4235 0.6420 0.6377 PRESSURE: 7563000 -157.806 170.244 56.0825 170.243 66.3285 -8.60111 56.0814 -8.60019 -223.608 GPRESSURE: 7563000 -119.961 184.452 -8.41441 167.334 65.9002 11.6101 132.752 -32.028 -155.723 PRESSAVG: 7563000 -2.84277 18.1539 -9.04976 18.1539 28.0093 -18.9518 -9.04972 -18.9518 -17.4077 GPRESSAVG: 7563000 -2.69912 18.0756 -8.80779 17.9446 28.0446 -18.9209 -9.66811 -19.4268 -17.5048 TIMING: 7563000 CPU: 19928.3, 0.00256069/step Wall: 19928.3, 0.00256069/step, 1.73345 hours remaining, 210.894531 MB of memory in use. ENERGY: 7563000 638.5890 1816.1747 1845.7183 100.8583 -212733.9694 18019.3537 0.0000 0.0000 34686.2619 -155627.0136 300.2816 -190313.2755 -155538.2286 298.9307 -105.0287 -69.9279 562868.3222 2.5863 2.6136 PRESSURE: 7564000 11.6998 56.4481 -192.042 56.4471 -41.5334 34.126 -192.041 34.1265 30.844 GPRESSURE: 7564000 27.0906 75.8237 -233.659 77.7028 41.6026 57.4124 -192.27 103.976 26.2298 PRESSAVG: 7564000 -10.6265 -2.00049 10.0766 -2.00049 36.6358 -0.0966926 10.0766 -0.0966619 -1.40368 GPRESSAVG: 7564000 -10.5503 -2.33276 10.1764 -2.03965 36.4709 0.205329 10.178 0.185189 -1.46955 TIMING: 7564000 CPU: 19930.9, 0.00259994/step Wall: 19930.9, 0.00259994/step, 1.75929 hours remaining, 210.894531 MB of memory in use. ENERGY: 7564000 645.5869 1880.4668 1870.1231 101.1855 -212996.5902 18183.2439 0.0000 0.0000 34746.4137 -155569.5703 300.8024 -190315.9840 -155475.0140 298.8678 0.3368 31.6410 562938.8227 8.2019 8.1503 LDB: ============= START OF LOAD BALANCING ============== 19934.9 LDB: ============== END OF LOAD BALANCING =============== 19934.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19934.9 LDB: ============= START OF LOAD BALANCING ============== 19935.2 LDB: Largest compute 5796 load 0.020625 is 17.2% of average load 0.120071 LDB: Average compute 0.001365 is 1.1% of average load 0.120071 LDB: TIME 19935.2 LOAD: AVG 0.120071 MAX 0.167651 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.125 MB LDB: TIME 19935.2 LOAD: AVG 0.120071 MAX 0.167651 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: TIME 19935.2 LOAD: AVG 0.120071 MAX 0.167651 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: ============== END OF LOAD BALANCING =============== 19935.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19935.2 PRESSURE: 7565000 184.091 -48.029 36.5376 -48.0283 177.514 -1.96497 36.5366 -1.96446 103.085 GPRESSURE: 7565000 207.078 -32.7391 -2.9996 -63.2406 226.931 -14.3045 59.0414 16.5707 124.79 PRESSAVG: 7565000 8.48619 -5.83731 -11.4717 -5.83736 -19.8409 -7.67091 -11.4717 -7.6709 16.3426 GPRESSAVG: 7565000 8.31201 -5.49709 -11.5196 -5.92518 -19.5257 -7.86441 -11.5549 -7.64127 16.4418 TIMING: 7565000 CPU: 19933.5, 0.00257039/step Wall: 19933.5, 0.00257039/step, 1.73858 hours remaining, 210.835938 MB of memory in use. ENERGY: 7565000 641.8738 1870.5870 1832.6336 107.3865 -212991.3722 18518.0472 0.0000 0.0000 34494.4068 -155526.4372 298.6207 -190020.8440 -155429.1181 299.5307 154.8966 186.2661 563652.5417 1.6626 1.7427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7565000 WRITING COORDINATES TO RESTART FILE AT STEP 7565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7566000 -132.908 -0.731115 -63.8243 -0.730937 -84.0705 38.9682 -63.8244 38.9671 -63.0636 GPRESSURE: 7566000 -77.0054 -14.8759 -91.7686 -55.0793 -70.4205 67.6986 -10.657 103.04 -29.9368 PRESSAVG: 7566000 5.97518 -20.6667 3.59708 -20.6667 -31.5592 -3.45968 3.59709 -3.4597 15.5703 GPRESSAVG: 7566000 6.51322 -20.5212 3.57798 -20.5632 -31.4624 -3.40466 3.63737 -3.51968 15.1761 TIMING: 7566000 CPU: 19936, 0.00257539/step Wall: 19936, 0.00257539/step, 1.74125 hours remaining, 210.902344 MB of memory in use. ENERGY: 7566000 645.7872 1894.3631 1857.0808 107.9691 -212982.1786 18225.8503 0.0000 0.0000 34783.7570 -155467.3711 301.1257 -190251.1281 -155375.2556 299.5345 -93.3474 -59.1209 562612.3639 -3.3379 -3.2577 PRESSURE: 7567000 -194.37 52.376 39.7028 52.3765 -160.11 171.447 39.704 171.449 -14.5709 GPRESSURE: 7567000 -204.123 83.2743 -11.3569 6.72664 -137.906 149.965 72.8557 147.334 70.7974 PRESSAVG: 7567000 21.218 -18.8726 24.2108 -18.8726 -29.3189 14.709 24.2108 14.709 14.0669 GPRESSAVG: 7567000 20.7773 -18.9114 24.6512 -18.9801 -29.1736 14.7844 24.1906 15.0855 14.3039 TIMING: 7567000 CPU: 19938.6, 0.00255391/step Wall: 19938.6, 0.00255391/step, 1.72602 hours remaining, 210.902344 MB of memory in use. ENERGY: 7567000 611.6668 1842.6283 1868.7784 104.8212 -212446.1491 17816.0735 0.0000 0.0000 34636.1197 -155566.0612 299.8475 -190202.1809 -155466.8135 299.6410 -123.0171 -90.4103 562907.7269 1.9887 1.9692 PRESSURE: 7568000 -59.9887 -81.2819 75.9547 -81.282 -102.201 -30.3162 75.9547 -30.3168 79.1017 GPRESSURE: 7568000 -74.3008 -70.7726 179.786 -48.3389 -33.4315 -20.3745 4.14368 -19.8933 137.595 PRESSAVG: 7568000 6.48716 -17.2645 -3.71452 -17.2645 -34.0735 22.2471 -3.71449 22.2471 46.7028 GPRESSAVG: 7568000 6.47554 -17.0542 -3.599 -17.365 -34.0307 22.1769 -4.34799 21.9856 46.469 TIMING: 7568000 CPU: 19941.2, 0.00256131/step Wall: 19941.2, 0.00256131/step, 1.73031 hours remaining, 210.902344 MB of memory in use. ENERGY: 7568000 638.2441 1856.8289 1856.9526 100.7850 -212894.1503 18105.2794 0.0000 0.0000 34634.3684 -155701.6920 299.8324 -190336.0603 -155604.9790 299.6650 -27.6961 9.9542 562655.6403 6.3722 6.3046 LDB: ============= START OF LOAD BALANCING ============== 19945.2 LDB: ============== END OF LOAD BALANCING =============== 19945.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19945.2 LDB: ============= START OF LOAD BALANCING ============== 19945.4 LDB: Largest compute 5786 load 0.021489 is 17.9% of average load 0.120007 LDB: Average compute 0.001371 is 1.1% of average load 0.120007 LDB: TIME 19945.4 LOAD: AVG 0.120007 MAX 0.164194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19945.4 LOAD: AVG 0.120007 MAX 0.164194 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 19945.4 LOAD: AVG 0.120007 MAX 0.164194 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19945.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19945.4 PRESSURE: 7569000 -36.1463 8.75091 111.8 8.75002 -2.01208 -64.4185 111.8 -64.4195 -115.013 GPRESSURE: 7569000 51.3515 65.8165 128.361 -27.5281 -35.8228 -26.936 83.8177 -91.5913 -57.1927 PRESSAVG: 7569000 6.26835 35.829 19.4834 35.829 11.9203 -21.1903 19.4834 -21.1903 -11.8862 GPRESSAVG: 7569000 6.24058 35.4347 19.5251 35.9045 11.7695 -20.9624 19.5322 -21.6696 -11.9707 TIMING: 7569000 CPU: 19943.8, 0.00259907/step Wall: 19943.8, 0.00259907/step, 1.75509 hours remaining, 209.863281 MB of memory in use. ENERGY: 7569000 644.2283 1901.7588 1847.6060 96.8345 -213142.1666 18188.6131 0.0000 0.0000 34631.7924 -155831.3336 299.8101 -190463.1259 -155746.6868 299.0151 -51.0570 -13.8880 563618.9859 2.1008 2.0131 PRESSURE: 7570000 -23.8139 68.3203 -24.224 68.3197 41.5954 75.441 -24.2239 75.4394 105.771 GPRESSURE: 7570000 33.9441 -18.7031 -35.2552 145.476 82.5459 57.5377 86.7032 98.394 99.693 PRESSAVG: 7570000 -15.3897 -13.4915 9.74967 -13.4915 -17.7586 3.61752 9.7497 3.61752 28.903 GPRESSAVG: 7570000 -15.2552 -13.5951 9.26876 -13.6404 -17.6697 3.79962 10.1851 3.70697 28.5371 TIMING: 7570000 CPU: 19946.3, 0.00258834/step Wall: 19946.3, 0.00258834/step, 1.74713 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7570000 619.9985 1897.0685 1823.0357 100.7794 -212880.0404 18402.9314 0.0000 0.0000 34560.9030 -155475.3238 299.1964 -190036.2268 -155381.5924 298.9014 41.1842 72.0610 563873.8640 -1.4151 -1.4626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7570000 WRITING COORDINATES TO RESTART FILE AT STEP 7570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7571000 -278.225 -118.455 -32.8688 -118.454 -56.5531 -11.0001 -32.8688 -10.9988 23.928 GPRESSURE: 7571000 -202.575 -86.9998 -14.3679 -132.611 -65.9925 -41.3547 -34.6695 -23.1606 59.0056 PRESSAVG: 7571000 -33.9856 12.3744 1.00035 12.3744 63.4799 -8.97308 1.00035 -8.97308 -18.1915 GPRESSAVG: 7571000 -34.1064 12.6387 1.59666 12.3811 63.0001 -9.2135 0.362568 -9.00096 -17.8243 TIMING: 7571000 CPU: 19949, 0.00266936/step Wall: 19949, 0.00266936/step, 1.80108 hours remaining, 210.066406 MB of memory in use. ENERGY: 7571000 662.0750 1848.3535 1866.3489 109.3297 -212357.1643 17978.7625 0.0000 0.0000 34446.2921 -155446.0027 298.2042 -189892.2948 -155354.9782 299.8643 -103.6165 -69.8541 563889.0577 3.7676 3.6898 PRESSURE: 7572000 -83.0688 -116.223 -54.314 -116.222 -176.937 19.8475 -54.3131 19.8475 -248.199 GPRESSURE: 7572000 -101.594 -192.236 -0.457579 13.531 -97.5931 -67.9027 10.1802 70.3656 -206.162 PRESSAVG: 7572000 15.7393 12.1189 16.1968 12.1189 5.15112 -7.03669 16.1968 -7.03664 14.2573 GPRESSAVG: 7572000 15.6192 12.1053 15.8112 12.3092 5.22069 -7.1468 16.7877 -6.96344 14.2034 TIMING: 7572000 CPU: 19951.6, 0.00259324/step Wall: 19951.6, 0.00259324/step, 1.749 hours remaining, 210.066406 MB of memory in use. ENERGY: 7572000 666.1012 1843.4992 1848.9633 115.8560 -212849.3734 17962.8586 0.0000 0.0000 34702.0386 -155710.0563 300.4182 -190412.0950 -155610.3035 298.7584 -169.4017 -135.1166 561697.8292 11.7159 11.6811 LDB: ============= START OF LOAD BALANCING ============== 19955.6 LDB: ============== END OF LOAD BALANCING =============== 19955.6 LDB: =============== DONE WITH MIGRATION ================ 19955.6 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19955.9 LDB: Largest compute 5796 load 0.022605 is 18.8% of average load 0.120107 LDB: Average compute 0.001379 is 1.1% of average load 0.120107 LDB: TIME 19955.9 LOAD: AVG 0.120107 MAX 0.163191 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19955.9 LOAD: AVG 0.120107 MAX 0.163191 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 19955.9 LOAD: AVG 0.120107 MAX 0.163191 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19955.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19955.9 PRESSURE: 7573000 -37.7697 -144.628 -16.9236 -144.627 -45.6556 190.918 -16.9237 190.919 294.922 GPRESSURE: 7573000 -2.76447 -112.066 60.0403 -176.623 3.05237 224.681 21.4122 140.52 307.711 PRESSAVG: 7573000 16.0963 12.3339 8.51516 12.3339 -25.5634 -27.1213 8.51517 -27.1213 4.91581 GPRESSAVG: 7573000 16.1184 12.1012 8.59002 11.7059 -25.5618 -26.5219 8.59839 -27.1243 4.72338 TIMING: 7573000 CPU: 19954.2, 0.00257593/step Wall: 19954.2, 0.00257593/step, 1.7366 hours remaining, 209.554688 MB of memory in use. ENERGY: 7573000 631.2696 1953.0881 1861.3977 100.8797 -213119.8186 18310.8657 0.0000 0.0000 34586.8249 -155675.4929 299.4208 -190262.3177 -155583.1648 299.6803 70.4988 102.6664 562558.6621 -1.5171 -1.5733 PRESSURE: 7574000 -83.1769 91.5736 -68.9731 91.5749 1.0068 -10.0146 -68.9744 -10.0158 -8.44053 GPRESSURE: 7574000 -74.2275 53.2176 -86.4968 113.269 147.339 39.5701 -2.44098 10.036 -65.9415 PRESSAVG: 7574000 10.6506 8.46324 -7.37878 8.46324 -1.04614 7.78406 -7.37882 7.78407 -8.23464 GPRESSAVG: 7574000 10.8946 8.63259 -7.6644 8.47681 -1.10417 7.5284 -7.61826 7.70811 -8.59453 TIMING: 7574000 CPU: 19956.7, 0.00256479/step Wall: 19956.7, 0.0025648/step, 1.72839 hours remaining, 209.554688 MB of memory in use. ENERGY: 7574000 625.3750 1904.2527 1864.3865 103.6141 -212654.7718 17948.6095 0.0000 0.0000 34469.9344 -155738.5995 298.4089 -190208.5339 -155647.4355 299.2963 -30.2035 2.3900 561744.4392 0.4566 0.3986 PRESSURE: 7575000 367.216 -151.923 -29.4853 -151.923 234.149 118.893 -29.4853 118.895 -70.2968 GPRESSURE: 7575000 437.251 -181.462 -122.234 -67.883 285.743 103.988 39.0143 38.8882 -92.6958 PRESSAVG: 7575000 22.2333 11.3524 -20.9867 11.3524 -31.2218 -26.5338 -20.9867 -26.5338 -4.9051 GPRESSAVG: 7575000 22.1194 11.2521 -21.0759 11.777 -31.3377 -26.6346 -20.7665 -26.7945 -4.63741 TIMING: 7575000 CPU: 19959.3, 0.00259225/step Wall: 19959.3, 0.00259225/step, 1.74617 hours remaining, 209.554688 MB of memory in use. ENERGY: 7575000 614.8914 1897.1596 1876.1355 104.6586 -212781.6036 18316.1716 0.0000 0.0000 34332.9308 -155639.6560 297.2228 -189972.5869 -155546.9841 299.0826 177.0229 210.0991 562370.9942 -4.6312 -4.6186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7575000 WRITING COORDINATES TO RESTART FILE AT STEP 7575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7576000 -243.808 -57.9859 -67.4671 -57.9859 -348.426 -90.3776 -67.4672 -90.378 -138.545 GPRESSURE: 7576000 -226.714 -69.2945 -104.347 -31.536 -266.191 -43.3632 9.19687 -69.9182 -134.688 PRESSAVG: 7576000 18.6244 -2.93747 -2.40595 -2.93745 -12.7252 -0.495103 -2.40594 -0.495171 -16.7337 GPRESSAVG: 7576000 18.6296 -2.62972 -1.81536 -3.54686 -12.744 -0.933042 -2.74156 -0.456872 -16.7632 TIMING: 7576000 CPU: 19962, 0.00262724/step Wall: 19962, 0.00262724/step, 1.76901 hours remaining, 209.554688 MB of memory in use. ENERGY: 7576000 656.5645 1830.4312 1836.3923 107.3216 -212681.1123 17862.7762 0.0000 0.0000 34567.3753 -155820.2511 299.2524 -190387.6264 -155721.4791 299.2985 -243.5930 -209.1978 563607.5178 -3.6115 -3.6259 LDB: ============= START OF LOAD BALANCING ============== 19966 LDB: ============== END OF LOAD BALANCING =============== 19966 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19966 LDB: ============= START OF LOAD BALANCING ============== 19966.2 LDB: Largest compute 5786 load 0.021190 is 17.7% of average load 0.120034 LDB: Average compute 0.001374 is 1.1% of average load 0.120034 LDB: TIME 19966.2 LOAD: AVG 0.120034 MAX 0.167305 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19966.2 LOAD: AVG 0.120034 MAX 0.167305 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 19966.2 LOAD: AVG 0.120034 MAX 0.167305 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19966.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19966.3 PRESSURE: 7577000 -378.396 18.6256 -44.7153 18.6275 -105.854 -22.9459 -44.7153 -22.9459 -376.714 GPRESSURE: 7577000 -358.934 -68.5063 -2.53988 19.0019 -46.686 -109.046 -89.9794 -23.5606 -362.229 PRESSAVG: 7577000 -23.3679 10.013 -11.3536 10.013 22.2343 -11.9332 -11.3536 -11.9332 2.01928 GPRESSAVG: 7577000 -23.4965 10.1402 -11.8104 10.2551 22.1882 -11.5636 -10.7106 -12.0499 2.04667 TIMING: 7577000 CPU: 19964.5, 0.00258288/step Wall: 19964.5, 0.00258288/step, 1.73842 hours remaining, 210.578125 MB of memory in use. ENERGY: 7577000 630.1051 1870.8718 1869.9502 107.8003 -212417.1302 17865.1066 0.0000 0.0000 34345.5445 -155727.7517 297.3320 -190073.2962 -155634.4095 298.8208 -286.9880 -255.9498 562731.0235 0.2952 0.2461 PRESSURE: 7578000 168.265 -84.669 22.8287 -84.6694 221.712 209.155 22.8285 209.155 203.543 GPRESSURE: 7578000 219.852 -187.731 -27.8514 -0.313079 173.318 276.247 56.1258 261.42 305.076 PRESSAVG: 7578000 -13.7797 -22.3369 10.6506 -22.3369 -15.2796 7.08945 10.6506 7.08943 12.2797 GPRESSAVG: 7578000 -13.5953 -22.8906 10.8599 -21.797 -15.4364 7.46644 10.8911 6.99929 12.4168 TIMING: 7578000 CPU: 19967.1, 0.00256066/step Wall: 19967.1, 0.00256066/step, 1.72276 hours remaining, 210.578125 MB of memory in use. ENERGY: 7578000 632.3398 1889.3928 1831.7196 106.1395 -213373.5541 18596.4318 0.0000 0.0000 34316.7292 -156000.8014 297.0826 -190317.5306 -155901.1899 299.0525 197.8397 232.7487 561897.2110 -5.5932 -5.5383 PRESSURE: 7579000 -187.442 -116.891 132.965 -116.89 54.8061 -46.6617 132.966 -46.6614 128.176 GPRESSURE: 7579000 -193.375 -100.117 183.8 -169.337 52.3494 55.7317 89.8167 -61.6213 228.202 PRESSAVG: 7579000 -44.9414 -35.8044 -11.6275 -35.8044 45.2645 25.0028 -11.6275 25.0028 21.9654 GPRESSAVG: 7579000 -44.942 -35.6385 -11.6436 -35.7716 45.6791 24.6263 -11.7144 24.9485 21.6866 TIMING: 7579000 CPU: 19969.7, 0.00258883/step Wall: 19969.7, 0.00258883/step, 1.74099 hours remaining, 210.578125 MB of memory in use. ENERGY: 7579000 643.8011 1861.5901 1863.6011 95.6547 -212952.9435 18163.4746 0.0000 0.0000 34428.6896 -155896.1323 298.0518 -190324.8219 -155801.4066 298.2845 -1.4866 29.0587 561631.2629 7.4295 7.4746 PRESSURE: 7580000 -92.9041 -199.136 99.0353 -199.134 282.255 11.8917 99.035 11.892 -103.762 GPRESSURE: 7580000 -88.588 -126.129 98.096 -192.894 292.882 34.2858 137.354 -39.3287 -28.445 PRESSAVG: 7580000 11.7842 16.004 -44.3623 16.004 21.4497 17.7671 -44.3623 17.767 -27.1807 GPRESSAVG: 7580000 11.9649 16.5611 -44.6949 15.8906 21.271 17.5303 -44.6575 17.9859 -27.1043 TIMING: 7580000 CPU: 19972.3, 0.00257245/step Wall: 19972.3, 0.00257245/step, 1.72926 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7580000 646.7074 1886.4245 1840.5029 99.4276 -212486.6175 18032.9352 0.0000 0.0000 34247.3829 -155733.2370 296.4822 -189980.6199 -155644.9313 298.8379 28.5295 58.6165 562540.0676 2.0178 2.0439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7580000 WRITING COORDINATES TO RESTART FILE AT STEP 7580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19976.3 LDB: ============== END OF LOAD BALANCING =============== 19976.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19976.3 LDB: ============= START OF LOAD BALANCING ============== 19976.6 LDB: Largest compute 5796 load 0.020736 is 17.3% of average load 0.120117 LDB: Average compute 0.001371 is 1.1% of average load 0.120117 LDB: TIME 19976.6 LOAD: AVG 0.120117 MAX 0.16485 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 19976.6 LOAD: AVG 0.120117 MAX 0.16485 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 19976.6 LOAD: AVG 0.120117 MAX 0.16485 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19976.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19976.6 PRESSURE: 7581000 -109.122 -82.7637 -59.5749 -82.763 47.0284 104.095 -59.575 104.095 -195.301 GPRESSURE: 7581000 -47.4897 -102.481 -163.885 -70.3928 19.6135 115.595 8.47165 95.7492 -122.373 PRESSAVG: 7581000 -19.7174 4.20648 0.496299 4.20648 14.1726 -28.1953 0.496313 -28.1954 -19.0818 GPRESSAVG: 7581000 -19.6704 4.21992 0.272804 3.87715 14.095 -27.6943 0.901007 -28.3401 -19.07 TIMING: 7581000 CPU: 19974.9, 0.00259155/step Wall: 19974.9, 0.00259155/step, 1.74138 hours remaining, 210.125000 MB of memory in use. ENERGY: 7581000 614.6100 1924.7407 1828.7223 112.3830 -213250.6714 18316.6778 0.0000 0.0000 34721.4632 -155732.0744 300.5864 -190453.5376 -155641.6442 299.3052 -85.7985 -50.0831 563981.2467 -8.2089 -8.2151 PRESSURE: 7582000 23.3432 -32.796 -10.1862 -32.7967 229.489 154.4 -10.1861 154.398 -107.576 GPRESSURE: 7582000 100.052 36.4271 -47.9941 -122.015 217.529 142.729 26.3453 110.646 -69.6958 PRESSAVG: 7582000 2.23299 -16.8039 41.7303 -16.8038 5.76284 18.1246 41.7303 18.1246 -5.129 GPRESSAVG: 7582000 2.11383 -17.1922 42.345 -16.3055 6.092 18.0582 41.3068 18.4306 -5.30255 TIMING: 7582000 CPU: 19977.5, 0.00259196/step Wall: 19977.5, 0.00259196/step, 1.74093 hours remaining, 210.125000 MB of memory in use. ENERGY: 7582000 630.4806 1879.6254 1823.0210 111.6804 -213081.6637 18262.2142 0.0000 0.0000 34579.8831 -155794.7589 299.3607 -190374.6421 -155702.5222 299.5056 48.4187 82.6284 562165.3700 0.9556 0.9678 PRESSURE: 7583000 -11.891 231.245 60.6453 231.246 147.956 35.3886 60.646 35.3886 -214.188 GPRESSURE: 7583000 -9.67016 261.383 59.3415 100.112 206.576 2.66665 85.94 141.632 -163.39 PRESSAVG: 7583000 5.39968 -5.35228 18.3795 -5.35228 33.033 -7.10992 18.3796 -7.10991 -40.6374 GPRESSAVG: 7583000 5.34641 -5.40408 18.136 -5.24526 32.8974 -6.97332 18.7848 -6.83249 -40.3524 TIMING: 7583000 CPU: 19980, 0.00256909/step Wall: 19980, 0.00256909/step, 1.72486 hours remaining, 210.125000 MB of memory in use. ENERGY: 7583000 624.5971 1915.7345 1831.7601 106.2615 -212793.3617 18084.7826 0.0000 0.0000 34372.3016 -155857.9243 297.5637 -190230.2258 -155767.9428 298.9698 -26.0408 11.1718 562608.6352 -0.7349 -0.7028 PRESSURE: 7584000 -69.9705 -103.121 67.7597 -103.121 -230.293 -114.16 67.7598 -114.16 -101.635 GPRESSURE: 7584000 -38.6892 -158.538 30.8525 -1.36627 -229.359 -55.6661 66.5644 -129.753 -39.0064 PRESSAVG: 7584000 7.30236 -21.6954 4.94937 -21.6954 -0.600901 17.7105 4.9494 17.7105 -10.5117 GPRESSAVG: 7584000 7.55948 -22.1822 4.95755 -21.5443 -0.712201 17.261 4.7374 17.7313 -10.744 TIMING: 7584000 CPU: 19982.6, 0.00258225/step Wall: 19982.6, 0.00258225/step, 1.73298 hours remaining, 210.125000 MB of memory in use. ENERGY: 7584000 684.0864 1848.9246 1847.9092 108.4982 -213149.8457 18113.5827 0.0000 0.0000 34538.8963 -156007.9483 299.0059 -190546.8446 -155911.8758 298.9084 -133.9662 -102.3516 561728.1450 -1.2701 -1.2989 LDB: ============= START OF LOAD BALANCING ============== 19986.6 LDB: ============== END OF LOAD BALANCING =============== 19986.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19986.6 LDB: ============= START OF LOAD BALANCING ============== 19986.9 LDB: Largest compute 5796 load 0.022618 is 18.9% of average load 0.119905 LDB: Average compute 0.001375 is 1.1% of average load 0.119905 LDB: TIME 19986.9 LOAD: AVG 0.119905 MAX 0.165237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 19986.9 LOAD: AVG 0.119905 MAX 0.165237 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 19986.9 LOAD: AVG 0.119905 MAX 0.165237 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 19986.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19986.9 PRESSURE: 7585000 -118.97 -100.843 143.606 -100.842 -135.602 -94.0557 143.605 -94.0564 -14.0013 GPRESSURE: 7585000 -78.7024 -82.3841 190.228 -106.309 -128.622 -44.5382 87.0635 -102.104 37.2845 PRESSAVG: 7585000 4.88537 -46.6921 -12.0501 -46.6921 -5.08581 33.2691 -12.0502 33.2691 2.89107 GPRESSAVG: 7585000 5.00896 -45.9945 -12.1674 -46.9037 -5.21375 33.8183 -12.1636 32.8357 2.9146 TIMING: 7585000 CPU: 19985.2, 0.00259085/step Wall: 19985.2, 0.00259085/step, 1.73803 hours remaining, 210.578125 MB of memory in use. ENERGY: 7585000 622.7985 1890.6404 1883.3822 101.1460 -213003.4347 18033.8057 0.0000 0.0000 34500.0579 -155971.6040 298.6697 -190471.6619 -155880.2604 298.5885 -89.5244 -56.6801 562867.2562 0.8969 0.9033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7585000 WRITING COORDINATES TO RESTART FILE AT STEP 7585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7586000 -85.2675 -94.8772 64.7739 -94.8775 -157.059 93.9825 64.7749 93.982 -454.211 GPRESSURE: 7586000 -105.604 -56.0273 83.8207 -49.1576 -54.6401 65.2898 -11.356 80.3462 -413.236 PRESSAVG: 7586000 4.29059 1.49243 3.94818 1.4924 -9.98086 -17.8845 3.94817 -17.8846 -2.49746 GPRESSAVG: 7586000 3.84831 1.50394 4.20664 1.52699 -9.69228 -18.2005 4.15798 -17.8366 -2.35999 TIMING: 7586000 CPU: 19987.9, 0.00266046/step Wall: 19987.9, 0.00266046/step, 1.78399 hours remaining, 210.703125 MB of memory in use. ENERGY: 7586000 645.6042 1845.3709 1845.4718 103.9603 -212947.2500 18013.8776 0.0000 0.0000 34485.0436 -156007.9215 298.5397 -190492.9651 -155916.4971 298.7008 -232.1793 -191.1601 563232.8971 -2.7292 -2.7347 PRESSURE: 7587000 -46.5634 59.9402 189.77 59.9399 -176.487 -11.3262 189.77 -11.3258 92.4742 GPRESSURE: 7587000 1.66582 76.5215 127.682 -52.4365 -128.048 -17.0098 176.571 30.7092 88.6133 PRESSAVG: 7587000 10.9562 -10.8698 -21.7345 -10.8699 -29.0079 41.3571 -21.7345 41.3571 26.0257 GPRESSAVG: 7587000 10.846 -11.1153 -21.5654 -10.767 -28.9063 41.5062 -22.0365 41.227 26.115 TIMING: 7587000 CPU: 19990.4, 0.00256207/step Wall: 19990.4, 0.00256207/step, 1.7173 hours remaining, 210.703125 MB of memory in use. ENERGY: 7587000 657.4377 1864.2546 1866.8991 96.8708 -212935.8546 18217.5881 0.0000 0.0000 34470.0870 -155762.7172 298.4102 -190232.8042 -155671.5046 298.7686 -43.5256 -12.5896 562098.0072 2.6580 2.6849 PRESSURE: 7588000 -118.856 57.864 -24.223 57.8641 -123.974 -50.4338 -24.2234 -50.4331 -96.6585 GPRESSURE: 7588000 -115.107 55.1338 28.3543 39.523 -85.4608 -70.6833 -48.2499 -50.5541 -17.5523 PRESSAVG: 7588000 31.7834 23.0533 -3.0858 23.0533 -9.25993 7.47142 -3.08576 7.4714 -6.48264 GPRESSAVG: 7588000 31.9804 23.1981 -2.73162 22.9886 -9.45734 7.55733 -3.06277 7.46071 -6.27477 TIMING: 7588000 CPU: 19993, 0.00256268/step Wall: 19993, 0.00256268/step, 1.71699 hours remaining, 210.703125 MB of memory in use. ENERGY: 7588000 633.5420 1893.2429 1825.7269 106.8159 -212558.4972 17758.5641 0.0000 0.0000 34602.8334 -155737.7720 299.5594 -190340.6054 -155638.1428 299.0214 -113.1628 -72.7066 559694.5182 5.3470 5.4161 LDB: ============= START OF LOAD BALANCING ============== 19997 LDB: ============== END OF LOAD BALANCING =============== 19997 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19997 LDB: ============= START OF LOAD BALANCING ============== 19997.3 LDB: Largest compute 5796 load 0.021770 is 18.1% of average load 0.120086 LDB: Average compute 0.001373 is 1.1% of average load 0.120086 LDB: TIME 19997.3 LOAD: AVG 0.120086 MAX 0.16535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 19997.3 LOAD: AVG 0.120086 MAX 0.16535 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.266 MB LDB: TIME 19997.3 LOAD: AVG 0.120086 MAX 0.16535 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19997.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19997.3 PRESSURE: 7589000 -203.408 54.8447 79.2263 54.8446 -58.8739 -129.552 79.2262 -129.552 -190.447 GPRESSURE: 7589000 -129.736 0.731117 40.5371 -9.46867 -37.1422 -31.7599 96.9146 -161.759 -180.948 PRESSAVG: 7589000 14.4329 4.0301 -1.84844 4.03013 -27.8692 11.0446 -1.84844 11.0446 17.6842 GPRESSAVG: 7589000 14.2145 4.31567 -2.40643 3.33274 -27.8079 10.8499 -1.65322 10.7884 17.6893 TIMING: 7589000 CPU: 19995.6, 0.00258239/step Wall: 19995.6, 0.00258239/step, 1.72948 hours remaining, 210.066406 MB of memory in use. ENERGY: 7589000 681.4806 1879.2782 1838.1959 110.0059 -212757.6224 17880.2292 0.0000 0.0000 34732.5338 -155635.8989 300.6822 -190368.4327 -155547.7194 298.8557 -150.9096 -115.9421 559853.0637 1.4160 1.3653 PRESSURE: 7590000 -240.665 32.3105 178.183 32.31 -294.752 115.005 178.182 115.005 -140.629 GPRESSURE: 7590000 -208.249 60.5379 151.903 -11.7712 -269.056 103.318 129.807 133.406 -94.1861 PRESSAVG: 7590000 36.1545 0.642219 9.54471 0.642213 -25.7662 0.564797 9.54471 0.564834 -14.6992 GPRESSAVG: 7590000 35.8073 0.456788 10.2149 0.928972 -25.705 0.821498 9.28505 0.601866 -14.6655 TIMING: 7590000 CPU: 19998.1, 0.00256679/step Wall: 19998.1, 0.00256679/step, 1.71832 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7590000 617.8687 1815.2194 1850.7331 116.1314 -212729.3201 17820.8410 0.0000 0.0000 34598.6555 -155909.8710 299.5232 -190508.5265 -155817.3706 299.4015 -225.3489 -190.4970 562602.4097 -1.4370 -1.5210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7590000 WRITING COORDINATES TO RESTART FILE AT STEP 7590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7591000 -278.736 61.0435 -85.5891 61.0432 -214.959 56.5886 -85.589 56.5879 -73.3545 GPRESSURE: 7591000 -238.003 88.5825 -100.63 12.8516 -191.692 54.2932 -45.3635 101.675 -31.4972 PRESSAVG: 7591000 9.0878 -9.71512 3.11924 -9.71512 -16.3804 -0.778631 3.11928 -0.778599 -10.8835 GPRESSAVG: 7591000 9.2296 -9.20687 2.38429 -9.7385 -16.2586 -0.802712 3.39586 -0.377676 -11.099 TIMING: 7591000 CPU: 20000.8, 0.00264515/step Wall: 20000.8, 0.00264515/step, 1.77005 hours remaining, 210.066406 MB of memory in use. ENERGY: 7591000 646.4895 1879.7523 1850.3432 121.2119 -212754.3209 17825.9663 0.0000 0.0000 34512.0960 -155918.4616 298.7739 -190430.5576 -155817.2971 298.5722 -189.0166 -153.7307 561670.5197 -6.0587 -6.0427 PRESSURE: 7592000 -627.053 -24.8172 -38.8341 -24.8165 -312.011 50.1845 -38.8358 50.1843 -398.311 GPRESSURE: 7592000 -586.219 -61.8832 -27.9509 -46.1509 -316.888 91.9567 -15.8259 40.7222 -335.079 PRESSAVG: 7592000 -21.0047 -12.9906 -3.41598 -12.9906 -5.74063 39.4894 -3.41602 39.4894 38.3229 GPRESSAVG: 7592000 -20.8196 -13.431 -3.53418 -12.3889 -5.85702 39.3046 -3.28211 39.5739 38.3285 TIMING: 7592000 CPU: 20003.3, 0.00256168/step Wall: 20003.3, 0.00256168/step, 1.71348 hours remaining, 210.066406 MB of memory in use. ENERGY: 7592000 678.8265 1866.7634 1862.6346 103.7209 -211992.5117 17431.4441 0.0000 0.0000 34517.0560 -155532.0663 298.8168 -190049.1223 -155436.0690 299.8998 -445.7917 -412.7284 564576.9172 3.8592 3.8839 LDB: ============= START OF LOAD BALANCING ============== 20007.4 LDB: ============== END OF LOAD BALANCING =============== 20007.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20007.4 LDB: ============= START OF LOAD BALANCING ============== 20007.6 LDB: Largest compute 5784 load 0.021494 is 17.9% of average load 0.120031 LDB: Average compute 0.001372 is 1.1% of average load 0.120031 LDB: TIME 20007.6 LOAD: AVG 0.120031 MAX 0.167573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 20007.6 LOAD: AVG 0.120031 MAX 0.167572 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 20007.6 LOAD: AVG 0.120031 MAX 0.167572 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 20007.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20007.6 PRESSURE: 7593000 -181.479 -51.5024 56.4541 -51.5024 -224.894 151.252 56.4545 151.252 -176.538 GPRESSURE: 7593000 -196.111 21.2998 74.666 -43.2998 -159.411 169.898 -41.2886 83.8908 -138.96 PRESSAVG: 7593000 27.0962 -17.575 -27.6924 -17.5749 -17.7993 8.22972 -27.6924 8.2297 -0.155849 GPRESSAVG: 7593000 27.0367 -17.4556 -26.9304 -17.7975 -17.4608 8.54218 -28.2159 8.21297 -0.0444086 TIMING: 7593000 CPU: 20005.9, 0.00257607/step Wall: 20005.9, 0.00257607/step, 1.72239 hours remaining, 210.871094 MB of memory in use. ENERGY: 7593000 641.7892 1881.0877 1850.5663 106.2751 -211917.4636 17781.0444 0.0000 0.0000 34450.3408 -155206.3602 298.2392 -189656.7010 -155104.8863 300.1544 -194.3037 -164.8271 563316.4309 3.0470 3.1771 PRESSURE: 7594000 -181.723 34.0989 30.354 34.0989 -71.5306 -28.2436 30.3549 -28.2433 -155.113 GPRESSURE: 7594000 -173.378 27.3839 -29.0931 49.9503 -74.8565 -10.7063 137.654 1.54112 -56.2658 PRESSAVG: 7594000 -10.2784 47.3397 23.1353 47.3397 -42.0859 13.931 23.1353 13.931 49.3547 GPRESSAVG: 7594000 -10.4696 46.9635 22.595 47.7143 -42.0652 13.8712 23.7191 13.6397 49.4507 TIMING: 7594000 CPU: 20008.5, 0.00256573/step Wall: 20008.5, 0.00256573/step, 1.71476 hours remaining, 210.871094 MB of memory in use. ENERGY: 7594000 623.0540 1887.9655 1823.6742 112.6340 -212278.6827 17865.1344 0.0000 0.0000 34461.3300 -155504.8907 298.3344 -189966.2207 -155421.0253 300.1816 -136.1223 -101.5002 562264.0744 -1.0032 -1.0280 PRESSURE: 7595000 -276.248 -97.8082 147.327 -97.8074 -138.334 -12.8463 147.327 -12.846 -327.846 GPRESSURE: 7595000 -263.467 -91.6037 155.759 -42.9936 -101.749 -66.0104 189.507 19.6275 -281.399 PRESSAVG: 7595000 -37.9542 12.13 13.0488 12.1299 13.0606 0.640484 13.0488 0.640506 36.2524 GPRESSAVG: 7595000 -37.6543 12.5734 13.1539 11.7402 12.8122 0.610979 12.7247 1.18006 36.1122 TIMING: 7595000 CPU: 20011, 0.0025608/step Wall: 20011, 0.0025608/step, 1.71076 hours remaining, 210.871094 MB of memory in use. ENERGY: 7595000 607.9116 1829.7727 1848.1188 106.6243 -212348.9812 17705.9499 0.0000 0.0000 34736.8040 -155513.7997 300.7192 -190250.6038 -155418.5393 299.5894 -247.4761 -215.5386 562669.1645 3.7863 3.7567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7595000 WRITING COORDINATES TO RESTART FILE AT STEP 7595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7596000 5.77912 20.3429 10.7247 20.3422 164.275 -75.858 10.7249 -75.856 -264.86 GPRESSURE: 7596000 59.9479 -32.5935 -6.62648 16.802 222.688 -133.36 22.7895 -1.20348 -278.719 PRESSAVG: 7596000 10.0008 16.4613 -14.7802 16.4614 14.1735 -8.04435 -14.7802 -8.04435 -38.4768 GPRESSAVG: 7596000 9.87821 16.7115 -14.7093 16.2742 14.2991 -8.11243 -14.5114 -8.36339 -38.4732 TIMING: 7596000 CPU: 20013.6, 0.00258305/step Wall: 20013.6, 0.00258305/step, 1.7249 hours remaining, 210.871094 MB of memory in use. ENERGY: 7596000 638.5065 1938.7209 1797.9480 127.4613 -212771.7377 18142.1388 0.0000 0.0000 34596.3992 -155530.5629 299.5037 -190126.9621 -155436.3697 299.5915 -31.6022 1.3054 563186.1901 -4.7675 -4.7653 LDB: ============= START OF LOAD BALANCING ============== 20017.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20017.6 LDB: =============== DONE WITH MIGRATION ================ 20017.6 LDB: ============= START OF LOAD BALANCING ============== 20017.9 LDB: Largest compute 5796 load 0.022563 is 18.8% of average load 0.120019 LDB: Average compute 0.001376 is 1.1% of average load 0.120019 LDB: TIME 20017.9 LOAD: AVG 0.120019 MAX 0.163526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 20017.9 LOAD: AVG 0.120019 MAX 0.163526 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.68 MB LDB: TIME 20017.9 LOAD: AVG 0.120019 MAX 0.163526 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.68 MB LDB: ============== END OF LOAD BALANCING =============== 20017.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20017.9 PRESSURE: 7597000 -56.0778 -15.878 73.3976 -15.877 162.865 -212.895 73.398 -212.894 -110.574 GPRESSURE: 7597000 -5.22156 -21.6408 81.5772 68.4133 154.33 -267.359 -1.11995 -99.3742 -63.9336 PRESSAVG: 7597000 0.935733 5.68711 -42.3894 5.68713 10.9512 -3.23789 -42.3893 -3.23788 -0.924845 GPRESSAVG: 7597000 0.985217 5.33832 -42.1979 5.91642 10.6539 -3.19063 -43.0123 -3.17939 -0.737438 TIMING: 7597000 CPU: 20016.2, 0.00257461/step Wall: 20016.2, 0.00257461/step, 1.71855 hours remaining, 210.894531 MB of memory in use. ENERGY: 7597000 626.4046 1896.1402 1835.0023 108.9277 -212765.4735 17999.7113 0.0000 0.0000 34414.4947 -155884.7928 297.9289 -190299.2875 -155787.9259 299.0562 -1.2622 28.3915 561528.6819 3.6540 3.6339 PRESSURE: 7598000 -160.206 1.20824 -25.3189 1.20882 -2.36707 -33.7395 -25.3191 -33.7398 187.355 GPRESSURE: 7598000 -142.827 -9.03864 -36.7736 6.43508 31.5229 -116.313 0.0410561 -70.8518 233.335 PRESSAVG: 7598000 -10.8647 11.4066 -5.49294 11.4066 -10.1994 -4.54559 -5.49295 -4.5456 32.8362 GPRESSAVG: 7598000 -10.8334 12.0943 -5.90076 11.1805 -10.0989 -4.59439 -4.78753 -4.49876 32.5654 TIMING: 7598000 CPU: 20018.8, 0.00256129/step Wall: 20018.8, 0.00256129/step, 1.70895 hours remaining, 210.894531 MB of memory in use. ENERGY: 7598000 635.2435 1905.6395 1829.5139 117.0090 -212621.3883 18059.8625 0.0000 0.0000 34369.6993 -155704.4206 297.5411 -190074.1199 -155614.3476 298.7246 8.2607 40.6767 561886.0531 3.9240 3.8777 PRESSURE: 7599000 17.714 39.1545 -127.094 39.1541 12.0213 -71.3478 -127.093 -71.3476 -146.822 GPRESSURE: 7599000 35.3375 84.9361 -185.775 30.8584 18.321 -130.659 -58.0879 85.6229 -77.3163 PRESSAVG: 7599000 0.424364 1.0485 -15.9384 1.04846 -24.5943 -4.51479 -15.9384 -4.51481 23.5732 GPRESSAVG: 7599000 0.709766 0.564555 -15.9214 0.871616 -24.7409 -5.11068 -15.88 -3.70019 23.4319 TIMING: 7599000 CPU: 20021.3, 0.00256692/step Wall: 20021.3, 0.00256692/step, 1.71199 hours remaining, 210.894531 MB of memory in use. ENERGY: 7599000 617.6786 1836.0742 1839.9723 110.4719 -212395.0257 17876.9057 0.0000 0.0000 34542.9153 -155571.0076 299.0407 -190113.9229 -155474.8000 299.4570 -39.0287 -7.8859 561793.6751 -0.1989 -0.1998 PRESSURE: 7600000 88.9869 -32.9998 -58.4011 -32.9999 -153.439 40.2698 -58.4014 40.2681 46.3698 GPRESSURE: 7600000 123.612 -64.6374 -24.1172 47.1736 -98.955 58.8189 31.7233 -11.6119 60.9512 PRESSAVG: 7600000 -7.88791 -26.0387 -18.3604 -26.0387 -26.0906 4.04273 -18.3604 4.04271 14.6759 GPRESSAVG: 7600000 -8.12286 -26.5742 -17.8814 -25.542 -25.9733 4.43812 -18.7905 3.47964 14.8997 TIMING: 7600000 CPU: 20023.9, 0.00256633/step Wall: 20023.9, 0.00256633/step, 1.71088 hours remaining, 210.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7600000 637.0304 1836.9227 1857.5805 102.7267 -213112.3288 18229.8603 0.0000 0.0000 34684.4286 -155763.7795 300.2658 -190448.2081 -155666.6103 299.1426 -6.0274 28.5359 562247.2017 -6.4342 -6.3988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7600000 WRITING COORDINATES TO RESTART FILE AT STEP 7600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20028 LDB: ============== END OF LOAD BALANCING =============== 20028 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20028 LDB: ============= START OF LOAD BALANCING ============== 20028.2 LDB: Largest compute 5796 load 0.021031 is 17.5% of average load 0.120007 LDB: Average compute 0.001374 is 1.1% of average load 0.120007 LDB: TIME 20028.2 LOAD: AVG 0.120007 MAX 0.166286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.23 MB LDB: TIME 20028.2 LOAD: AVG 0.120007 MAX 0.166286 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 20028.2 LOAD: AVG 0.120007 MAX 0.166286 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: ============== END OF LOAD BALANCING =============== 20028.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20028.3 PRESSURE: 7601000 -76.1323 -151.358 -37.4355 -151.36 -139.547 23.6507 -37.4364 23.6499 -96.8995 GPRESSURE: 7601000 -77.6396 -163.603 -82.9543 -146.695 -61.1434 60.5467 -55.9155 -9.80916 -64.3601 PRESSAVG: 7601000 23.7121 -14.9981 -35.5525 -14.9981 -71.8257 22.9835 -35.5525 22.9835 40.5991 GPRESSAVG: 7601000 23.8041 -14.2316 -35.8345 -15.2337 -71.687 22.8329 -35.755 22.7932 40.3938 TIMING: 7601000 CPU: 20026.5, 0.00265478/step Wall: 20026.5, 0.00265478/step, 1.76911 hours remaining, 211.191406 MB of memory in use. ENERGY: 7601000 645.9992 1869.7418 1812.7197 105.0528 -212768.4333 17927.5360 0.0000 0.0000 34791.7353 -155615.6484 301.1947 -190407.3837 -155521.8806 299.5486 -104.1929 -67.7144 561497.2467 -2.5048 -2.4963 PRESSURE: 7602000 165.688 -90.4142 32.9799 -90.4138 129.243 -83.012 32.9806 -83.014 243.663 GPRESSURE: 7602000 175.031 -35.0989 7.02586 -60.9014 173.787 -109.505 59.0645 -15.6354 284.002 PRESSAVG: 7602000 -70.1847 -16.0815 -7.79013 -16.0815 49.2483 33.8367 -7.79009 33.8368 22.0351 GPRESSAVG: 7602000 -70.2861 -16.665 -7.69045 -15.8396 49.3747 33.8095 -7.84764 33.3231 22.0231 TIMING: 7602000 CPU: 20029.1, 0.0025682/step Wall: 20029.1, 0.0025682/step, 1.71071 hours remaining, 211.394531 MB of memory in use. ENERGY: 7602000 623.7926 1876.8140 1839.5002 116.9514 -212870.7975 18178.8221 0.0000 0.0000 34280.3923 -155954.5249 296.7680 -190234.9173 -155864.0989 299.3512 179.5315 210.9399 559701.2833 0.3662 0.3705 PRESSURE: 7603000 -178.249 -61.4501 8.7556 -61.4505 -203.886 70.8244 8.75543 70.8251 -45.3992 GPRESSURE: 7603000 -138.037 -115.974 34.8191 -12.7843 -166.273 99.5301 11.826 70.8506 -30.6963 PRESSAVG: 7603000 -14.7601 14.1073 15.3076 14.1073 -3.77362 -11.8287 15.3076 -11.8287 17.7593 GPRESSAVG: 7603000 -14.3512 14.3311 15.4078 13.9349 -3.96286 -11.6797 15.7396 -11.6107 17.9151 TIMING: 7603000 CPU: 20031.7, 0.00256799/step Wall: 20031.7, 0.00256799/step, 1.70985 hours remaining, 211.394531 MB of memory in use. ENERGY: 7603000 649.0140 1881.8922 1867.0727 112.9406 -212298.0035 17893.2540 0.0000 0.0000 34516.8379 -155376.9923 298.8149 -189893.8301 -155283.4872 299.0018 -142.5116 -111.6688 563640.5348 -0.2581 -0.1330 PRESSURE: 7604000 148.417 33.304 -51.7726 33.3038 186.867 -63.2035 -51.7732 -63.2041 266.855 GPRESSURE: 7604000 170.816 46.0706 -42.3541 0.898035 252.654 -141.812 -51.4919 20.9781 278.703 PRESSAVG: 7604000 -11.7583 9.42622 21.2504 9.42621 -16.7431 -0.76178 21.2505 -0.761824 31.2193 GPRESSAVG: 7604000 -12.0056 9.53519 20.731 9.25899 -16.7871 -1.12116 21.0974 -0.29755 31.4017 TIMING: 7604000 CPU: 20034.2, 0.00256251/step Wall: 20034.2, 0.00256251/step, 1.7055 hours remaining, 211.394531 MB of memory in use. ENERGY: 7604000 652.3224 1859.5652 1832.2703 114.0656 -213451.9421 18490.0930 0.0000 0.0000 34437.8815 -156065.7441 298.1314 -190503.6256 -155976.0118 299.3066 200.7130 234.0578 561047.9150 0.9060 0.8697 LDB: ============= START OF LOAD BALANCING ============== 20038.3 LDB: ============== END OF LOAD BALANCING =============== 20038.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20038.3 LDB: ============= START OF LOAD BALANCING ============== 20038.5 LDB: Largest compute 5784 load 0.022412 is 18.7% of average load 0.119996 LDB: Average compute 0.001380 is 1.1% of average load 0.119996 LDB: TIME 20038.5 LOAD: AVG 0.119996 MAX 0.163249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.312 MB LDB: TIME 20038.5 LOAD: AVG 0.119996 MAX 0.163249 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: TIME 20038.5 LOAD: AVG 0.119996 MAX 0.163249 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: ============== END OF LOAD BALANCING =============== 20038.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20038.5 PRESSURE: 7605000 -70.3789 201.338 78.7987 201.339 -257.313 -10.6967 78.7989 -10.6963 33.8944 GPRESSURE: 7605000 -42.4761 297.134 95.7577 216.47 -201.795 -33.2099 137.847 -7.23655 52.202 PRESSAVG: 7605000 0.861689 35.0967 23.3093 35.0967 -5.29598 -2.45169 23.3093 -2.45173 5.32491 GPRESSAVG: 7605000 0.536449 34.9688 23.95 35.7422 -5.02318 -2.43299 23.3283 -2.98395 5.62713 TIMING: 7605000 CPU: 20036.8, 0.0025705/step Wall: 20036.8, 0.0025705/step, 1.7101 hours remaining, 211.406250 MB of memory in use. ENERGY: 7605000 667.3298 1869.0795 1865.3309 112.5748 -213097.9981 18154.4919 0.0000 0.0000 34579.8359 -155849.3552 299.3603 -190429.1911 -155760.3978 298.7153 -97.9326 -64.0230 561790.8114 0.2969 0.3801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7605000 WRITING COORDINATES TO RESTART FILE AT STEP 7605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7606000 -119.913 -116.595 -79.0791 -116.597 -104.077 3.67871 -79.0786 3.67703 300.033 GPRESSURE: 7606000 -94.6518 -106.585 -142.705 -70.7428 -85.8718 -6.34792 102.038 46.945 348.689 PRESSAVG: 7606000 26.1098 3.50948 3.23048 3.50949 -37.1796 16.0224 3.23047 16.0224 12.6871 GPRESSAVG: 7606000 26.3174 3.07686 2.69002 3.35535 -37.4193 15.8529 3.16835 15.9343 12.7197 TIMING: 7606000 CPU: 20039.4, 0.00257552/step Wall: 20039.4, 0.00257552/step, 1.71272 hours remaining, 211.406250 MB of memory in use. ENERGY: 7606000 646.2681 1903.4548 1828.3174 106.7573 -213260.8161 18354.1746 0.0000 0.0000 34651.3600 -155770.4840 299.9795 -190421.8440 -155679.0746 298.9609 25.3478 56.0552 562939.4380 0.5391 0.5393 PRESSURE: 7607000 -1.1903 -84.2665 -51.259 -84.267 -54.5807 76.8478 -51.2578 76.847 197.767 GPRESSURE: 7607000 81.6512 -27.4003 -62.1196 -50.8809 -21.6537 178.499 -39.7323 -1.33233 182.711 PRESSAVG: 7607000 -23.6788 -7.08632 -17.3507 -7.08634 19.4755 7.20296 -17.3507 7.203 15.6103 GPRESSAVG: 7607000 -23.9609 -7.25031 -17.7194 -7.18206 19.4806 6.78972 -17.0794 7.17951 15.6698 TIMING: 7607000 CPU: 20041.9, 0.00256044/step Wall: 20041.9, 0.00256044/step, 1.70198 hours remaining, 211.406250 MB of memory in use. ENERGY: 7607000 627.6421 1969.6602 1834.9064 101.5975 -213094.5953 18317.8418 0.0000 0.0000 34616.1139 -155626.8334 299.6744 -190242.9473 -155528.7333 299.1421 47.3320 80.9029 561136.1563 3.8023 3.7298 PRESSURE: 7608000 -130.281 -184.64 -74.5257 -184.641 131.042 53.339 -74.5266 53.3385 57.5202 GPRESSURE: 7608000 -107.134 -202.446 -97.4475 -219.72 121.029 91.9654 -58.7249 59.9715 138.89 PRESSAVG: 7608000 7.29039 -17.1572 20.3026 -17.1572 26.7669 0.175299 20.3026 0.175331 -18.715 GPRESSAVG: 7608000 7.00264 -16.9566 20.6161 -17.2143 26.8653 0.379896 20.205 0.105216 -18.5832 TIMING: 7608000 CPU: 20044.5, 0.00256487/step Wall: 20044.5, 0.00256487/step, 1.70421 hours remaining, 211.406250 MB of memory in use. ENERGY: 7608000 671.4409 1871.4594 1827.0263 113.3113 -212701.7756 18146.8104 0.0000 0.0000 34890.2321 -155181.4952 302.0474 -190071.7273 -155081.7654 300.3483 19.4272 50.9282 561199.5274 5.1141 5.0949 LDB: ============= START OF LOAD BALANCING ============== 20048.5 LDB: ============== END OF LOAD BALANCING =============== 20048.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20048.5 LDB: ============= START OF LOAD BALANCING ============== 20048.8 LDB: Largest compute 5784 load 0.022536 is 18.8% of average load 0.120030 LDB: Average compute 0.001373 is 1.1% of average load 0.120030 LDB: TIME 20048.8 LOAD: AVG 0.12003 MAX 0.166262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 20048.8 LOAD: AVG 0.12003 MAX 0.166262 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 20048.8 LOAD: AVG 0.12003 MAX 0.166262 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20048.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20048.8 PRESSURE: 7609000 -66.3801 -173.064 -122.879 -173.063 1.55292 253.969 -122.878 253.969 -275.49 GPRESSURE: 7609000 -49.433 -203.98 -173.44 -120.474 15.3056 231.736 -102.561 139.842 -208.011 PRESSAVG: 7609000 -27.5915 -2.82752 -21.0395 -2.82752 61.7677 33.0031 -21.0395 33.0031 -19.9411 GPRESSAVG: 7609000 -27.4523 -2.66233 -21.1063 -2.93895 61.6505 32.6616 -21.4199 33.2463 -19.8645 TIMING: 7609000 CPU: 20047.1, 0.00257489/step Wall: 20047.1, 0.00257489/step, 1.71016 hours remaining, 210.578125 MB of memory in use. ENERGY: 7609000 660.2764 1880.0747 1842.1597 102.1359 -212694.8212 18057.9822 0.0000 0.0000 34530.3057 -155621.8866 298.9315 -190152.1923 -155531.4038 299.9964 -113.4392 -80.7129 563524.0877 4.7451 4.7779 PRESSURE: 7610000 -164.232 134.791 -21.8683 134.793 3.30928 -29.4086 -21.8681 -29.4098 -253.87 GPRESSURE: 7610000 -146.655 165.372 51.3662 3.11517 63.198 -3.97422 -85.056 -45.4893 -234.658 PRESSAVG: 7610000 7.75888 5.81198 -8.6308 5.81198 -13.2674 -11.8478 -8.63082 -11.8477 6.98077 GPRESSAVG: 7610000 7.82514 5.68768 -8.63767 5.69181 -13.2757 -11.712 -8.74193 -11.6396 7.03833 TIMING: 7610000 CPU: 20049.7, 0.0025663/step Wall: 20049.7, 0.0025663/step, 1.70373 hours remaining, 210.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7610000 657.5264 1822.5311 1798.7554 95.8937 -212697.7207 18002.7348 0.0000 0.0000 34535.5000 -155784.7793 298.9765 -190320.2794 -155691.4558 299.1416 -138.2642 -106.0380 564129.7382 0.4907 0.5292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7610000 WRITING COORDINATES TO RESTART FILE AT STEP 7610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7611000 -178.529 -59.5199 118.211 -59.5197 -18.8997 44.0953 118.21 44.0979 -178.434 GPRESSURE: 7611000 -82.034 -83.3702 92.8734 -38.4206 -25.7568 60.7671 183.361 62.7898 -163.668 PRESSAVG: 7611000 6.7054 0.206489 12.9715 0.206517 1.74723 8.47713 12.9715 8.4771 12.2054 GPRESSAVG: 7611000 6.74008 0.798089 12.7148 0.0299026 1.74551 8.26494 13.2418 8.41935 12.1557 TIMING: 7611000 CPU: 20052.2, 0.00258141/step Wall: 20052.2, 0.00258141/step, 1.71305 hours remaining, 210.781250 MB of memory in use. ENERGY: 7611000 629.2956 1883.3751 1842.4940 117.6642 -213095.1482 17878.6887 0.0000 0.0000 34600.5953 -156143.0353 299.5400 -190743.6306 -156046.3763 298.1068 -125.2875 -90.4862 560595.9876 6.8860 6.8804 PRESSURE: 7612000 127.242 -14.7893 120.9 -14.7903 23.4876 4.86418 120.901 4.86315 27.2427 GPRESSURE: 7612000 130.992 29.0585 145.963 -16.9043 33.8074 23.3986 146.599 -52.9155 103.069 PRESSAVG: 7612000 15.1481 -22.7836 44.5918 -22.7836 5.18121 13.8942 44.5918 13.8943 -15.8851 GPRESSAVG: 7612000 15.1193 -23.086 44.8862 -22.5251 4.86995 13.9715 44.3264 13.546 -15.6658 TIMING: 7612000 CPU: 20054.8, 0.00258367/step Wall: 20054.8, 0.00258367/step, 1.71383 hours remaining, 210.781250 MB of memory in use. ENERGY: 7612000 637.8752 1889.4196 1841.0435 108.6136 -213339.0905 18267.9292 0.0000 0.0000 34431.9178 -156162.2916 298.0798 -190594.2093 -156062.6270 298.0918 59.3241 89.2893 561088.1808 1.4814 1.4411 LDB: ============= START OF LOAD BALANCING ============== 20058.9 LDB: ============== END OF LOAD BALANCING =============== 20058.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20058.9 LDB: ============= START OF LOAD BALANCING ============== 20059.1 LDB: Largest compute 5796 load 0.021951 is 18.3% of average load 0.120039 LDB: Average compute 0.001375 is 1.1% of average load 0.120039 LDB: TIME 20059.2 LOAD: AVG 0.120039 MAX 0.166233 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 20059.2 LOAD: AVG 0.120039 MAX 0.166233 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: TIME 20059.2 LOAD: AVG 0.120039 MAX 0.166233 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20059.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20059.2 PRESSURE: 7613000 182.211 -66.3383 -48.5024 -66.3392 168.174 -12.6819 -48.5027 -12.6803 258.902 GPRESSURE: 7613000 264.988 -25.6071 -39.4752 -26.8913 213.973 23.492 -83.1411 -126.614 223.698 PRESSAVG: 7613000 33.704 -3.58234 -8.70737 -3.58229 3.23425 -29.5549 -8.70739 -29.5549 -12.5602 GPRESSAVG: 7613000 33.6131 -3.56488 -8.92438 -3.82943 3.16062 -29.1333 -8.5122 -29.5718 -12.4331 TIMING: 7613000 CPU: 20057.4, 0.00262128/step Wall: 20057.4, 0.00262128/step, 1.73805 hours remaining, 209.281250 MB of memory in use. ENERGY: 7613000 616.1803 1907.1209 1835.8473 109.3239 -213029.0050 18351.1698 0.0000 0.0000 34569.1476 -155640.2153 299.2678 -190209.3628 -155548.9215 298.6470 203.0955 234.2198 560838.4685 8.1260 8.1135 PRESSURE: 7614000 43.3141 -3.90575 49.1288 -3.90639 -14.1564 28.0579 49.1286 28.0565 73.3285 GPRESSURE: 7614000 67.5093 -84.4591 68.9631 -8.14839 -11.9954 37.2912 11.4191 11.9862 141.199 PRESSAVG: 7614000 7.84825 -26.7136 -6.65926 -26.7136 -7.69239 -22.7916 -6.65927 -22.7916 -5.56493 GPRESSAVG: 7614000 7.93549 -27.0041 -6.79705 -26.5168 -7.87002 -23.012 -6.86984 -22.9206 -5.67832 TIMING: 7614000 CPU: 20060, 0.00255197/step Wall: 20060, 0.00255197/step, 1.69139 hours remaining, 209.281250 MB of memory in use. ENERGY: 7614000 642.5260 1927.3765 1819.8936 108.4491 -213181.0906 18222.2921 0.0000 0.0000 34914.6471 -155545.9062 302.2588 -190460.5533 -155447.9814 299.4703 34.1621 65.5710 561086.6839 -1.8030 -1.8709 PRESSURE: 7615000 -298.206 110.661 92.0018 110.661 -181.04 -101.012 92.0016 -101.012 -233.451 GPRESSURE: 7615000 -304.394 166.546 155.089 -34.173 -185.141 -143.965 15.4878 -38.5444 -122.12 PRESSAVG: 7615000 -19.9664 -2.10881 -17.1844 -2.10878 56.7021 19.7111 -17.1844 19.711 -36.3855 GPRESSAVG: 7615000 -20.0162 -2.03253 -17.2525 -2.22755 56.6608 19.9987 -16.6945 20.1072 -36.4011 TIMING: 7615000 CPU: 20062.6, 0.00255627/step Wall: 20062.6, 0.00255627/step, 1.69353 hours remaining, 209.281250 MB of memory in use. ENERGY: 7615000 604.1474 1862.9229 1847.9532 104.4403 -212612.1938 17784.6139 0.0000 0.0000 34572.7862 -155835.3299 299.2993 -190408.1161 -155742.6643 299.6686 -237.5655 -203.8849 560964.0060 0.1167 0.0812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7615000 WRITING COORDINATES TO RESTART FILE AT STEP 7615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7616000 172.908 -55.4352 -227.645 -55.435 -29.7244 101.456 -227.644 101.455 70.6281 GPRESSURE: 7616000 248.339 -41.9827 -159.796 -85.9555 26.4746 86.5498 -245.186 68.1839 46.9728 PRESSAVG: 7616000 45.1368 26.9247 1.4269 26.9247 22.763 -5.28607 1.42696 -5.28608 -38.0188 GPRESSAVG: 7616000 45.1541 26.9137 1.51621 27.1836 22.9965 -5.69205 0.619548 -5.4965 -38.2706 TIMING: 7616000 CPU: 20065.2, 0.00261424/step Wall: 20065.2, 0.00261424/step, 1.73121 hours remaining, 209.281250 MB of memory in use. ENERGY: 7616000 681.1049 1854.6480 1835.5526 100.2912 -213566.6486 18409.1820 0.0000 0.0000 34623.2275 -156062.6425 299.7359 -190685.8700 -155966.4506 298.8347 71.2707 107.2622 559632.7594 9.9603 9.9600 LDB: ============= START OF LOAD BALANCING ============== 20069.2 LDB: ============== END OF LOAD BALANCING =============== 20069.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20069.2 LDB: ============= START OF LOAD BALANCING ============== 20069.4 LDB: Largest compute 5784 load 0.021380 is 17.8% of average load 0.120031 LDB: Average compute 0.001367 is 1.1% of average load 0.120031 LDB: TIME 20069.4 LOAD: AVG 0.120031 MAX 0.164807 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 20069.4 LOAD: AVG 0.120031 MAX 0.164807 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 20069.4 LOAD: AVG 0.120031 MAX 0.164807 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20069.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20069.5 PRESSURE: 7617000 7.35241 2.65674 -87.303 2.65632 108.205 71.0924 -87.3027 71.092 22.4275 GPRESSURE: 7617000 34.1305 127.277 -137.838 -39.882 139.208 116.204 -49.217 99.9239 58.2964 PRESSAVG: 7617000 20.7563 0.73804 1.60429 0.738025 -16.0506 17.6227 1.60427 17.6227 -10.7385 GPRESSAVG: 7617000 20.885 1.15355 1.34273 0.447742 -16.0344 18.1294 1.87649 17.5226 -10.9415 TIMING: 7617000 CPU: 20067.7, 0.00257467/step Wall: 20067.7, 0.00257467/step, 1.70429 hours remaining, 211.914062 MB of memory in use. ENERGY: 7617000 631.8139 1896.4184 1817.9354 115.2412 -213359.6775 18351.8217 0.0000 0.0000 34557.6572 -155988.7897 299.1683 -190546.4469 -155895.3355 298.3209 45.9948 77.2115 562764.5553 -2.0109 -2.0303 PRESSURE: 7618000 -47.9475 100.829 -57.293 100.828 -190.436 -33.8329 -57.2944 -33.8339 307.112 GPRESSURE: 7618000 -14.5846 21.8629 -79.9917 162.83 -152.875 -13.4597 43.3418 -57.4907 338.854 PRESSAVG: 7618000 37.0386 27.4696 6.72461 27.4696 -5.87122 -12.0664 6.72463 -12.0664 -15.9089 GPRESSAVG: 7618000 36.8586 27.3994 6.9714 27.7084 -5.55727 -12.671 6.88321 -11.504 -15.9061 TIMING: 7618000 CPU: 20070.3, 0.00255952/step Wall: 20070.3, 0.00255952/step, 1.69355 hours remaining, 211.984375 MB of memory in use. ENERGY: 7618000 658.0194 1927.5314 1842.0385 110.0694 -212998.4549 18389.6090 0.0000 0.0000 34498.3481 -155572.8391 298.6549 -190071.1872 -155472.8285 298.9720 22.9096 57.1317 562933.0435 5.0862 5.1318 PRESSURE: 7619000 -67.8216 65.709 95.1696 65.71 45.4521 125.194 95.1691 125.193 209.27 GPRESSURE: 7619000 -20.779 59.3312 104.141 -5.77651 51.7178 118.986 90.0268 130.735 272.305 PRESSAVG: 7619000 -10.3197 20.2863 4.64689 20.2863 -0.415981 6.28975 4.6469 6.28975 20.8811 GPRESSAVG: 7619000 -10.3096 19.933 4.24928 20.5307 -0.532563 6.67959 4.96102 5.9349 20.8782 TIMING: 7619000 CPU: 20072.9, 0.00256545/step Wall: 20072.9, 0.00256545/step, 1.69676 hours remaining, 211.984375 MB of memory in use. ENERGY: 7619000 620.7435 1972.7106 1825.6932 106.2314 -212801.0964 18052.9817 0.0000 0.0000 34684.0928 -155538.6432 300.2629 -190222.7361 -155448.5726 298.9010 62.3000 101.0814 561460.9540 3.3818 3.3453 PRESSURE: 7620000 216.876 68.2079 -79.3235 68.2063 51.2932 36.9131 -79.3239 36.9115 104.776 GPRESSURE: 7620000 245.426 52.4807 36.1531 75.4519 52.805 99.8307 -168.414 -56.1602 171.329 PRESSAVG: 7620000 12.8297 -1.08255 -4.17311 -1.08251 -15.2407 43.6734 -4.17309 43.6733 19.9686 GPRESSAVG: 7620000 12.8825 -0.248532 -4.05978 -1.74038 -15.3259 43.2625 -4.67873 43.4812 20.2159 TIMING: 7620000 CPU: 20075.4, 0.00256547/step Wall: 20075.4, 0.00256547/step, 1.69606 hours remaining, 211.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7620000 671.4527 1953.1160 1824.9732 110.0320 -213396.7504 18536.7986 0.0000 0.0000 34647.5684 -155652.8094 299.9467 -190300.3778 -155569.6493 299.7563 124.3149 156.5199 562341.4801 5.8525 5.9242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7620000 WRITING COORDINATES TO RESTART FILE AT STEP 7620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20079.5 LDB: ============== END OF LOAD BALANCING =============== 20079.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20079.5 LDB: ============= START OF LOAD BALANCING ============== 20079.7 LDB: Largest compute 5796 load 0.021493 is 17.9% of average load 0.120045 LDB: Average compute 0.001370 is 1.1% of average load 0.120045 LDB: TIME 20079.7 LOAD: AVG 0.120045 MAX 0.165747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.148 MB LDB: TIME 20079.7 LOAD: AVG 0.120045 MAX 0.165747 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: TIME 20079.7 LOAD: AVG 0.120045 MAX 0.165747 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: ============== END OF LOAD BALANCING =============== 20079.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 20079.7 Info: useSync: 0 useProxySync: 0 PRESSURE: 7621000 -27.9107 -72.6281 -64.6713 -72.6292 -206.925 -51.5566 -64.6716 -51.5557 -143.954 GPRESSURE: 7621000 7.46053 -14.5844 44.7287 -96.69 -161.55 -1.74632 -88.9689 -55.4155 -132.174 PRESSAVG: 7621000 2.04532 5.54972 0.131624 5.5497 2.11267 34.4988 0.13167 34.4988 -1.43351 GPRESSAVG: 7621000 2.12598 5.05006 0.766852 6.19922 2.36593 34.4776 -0.335041 34.4971 -1.53664 TIMING: 7621000 CPU: 20078, 0.00259914/step Wall: 20078, 0.00259914/step, 1.7176 hours remaining, 212.230469 MB of memory in use. ENERGY: 7621000 648.2579 1877.8076 1827.4341 106.4885 -212422.3752 17896.2584 0.0000 0.0000 34299.7546 -155766.3740 296.9356 -190066.1286 -155673.7461 298.8237 -126.2633 -95.4213 562899.8551 0.9082 0.9851 PRESSURE: 7622000 -226.735 -150.942 -90.3137 -150.942 15.2519 17.8245 -90.313 17.8236 -264.524 GPRESSURE: 7622000 -175.984 -165.092 -149.616 -252.458 59.7988 111.965 -147.751 92.6802 -253.303 PRESSAVG: 7622000 -1.95059 -25.8246 6.17678 -25.8246 21.5643 -11.8003 6.17678 -11.8003 -11.0075 GPRESSAVG: 7622000 -1.97855 -25.473 5.87891 -26.0838 21.5033 -11.9243 6.74012 -11.3793 -10.8277 TIMING: 7622000 CPU: 20080.6, 0.00256907/step Wall: 20080.6, 0.00256907/step, 1.69701 hours remaining, 212.300781 MB of memory in use. ENERGY: 7622000 636.0666 1901.7200 1851.9310 116.9139 -212403.6528 17924.3956 0.0000 0.0000 34635.3559 -155337.2698 299.8409 -189972.6257 -155239.8716 299.6618 -158.6689 -123.1626 563691.6098 2.8688 2.8990 PRESSURE: 7623000 15.5789 -125.003 -30.8455 -125.005 -39.7829 -58.7273 -30.8454 -58.7285 -17.7274 GPRESSURE: 7623000 13.8987 -81.5068 10.7244 -142.95 39.2827 -64.6248 -34.337 -125.537 8.51504 PRESSAVG: 7623000 14.6585 2.98078 20.7741 2.98078 21.4214 2.55177 20.7741 2.55172 -37.2013 GPRESSAVG: 7623000 14.7695 2.71977 20.5845 3.18913 21.1814 2.89849 20.7344 2.03314 -36.8977 TIMING: 7623000 CPU: 20083.2, 0.00257335/step Wall: 20083.2, 0.00257335/step, 1.69913 hours remaining, 212.300781 MB of memory in use. ENERGY: 7623000 626.0795 1832.2854 1832.1867 105.4643 -212843.9299 18211.5292 0.0000 0.0000 34782.6655 -155453.7192 301.1162 -190236.3848 -155357.6676 300.0558 -13.9771 20.5655 562299.1231 -0.3738 -0.3156 PRESSURE: 7624000 -7.64281 36.7088 -7.52745 36.7093 -54.2542 13.7297 -7.52736 13.7296 19.7869 GPRESSURE: 7624000 120.901 62.3576 -21.2627 70.3239 -85.7647 -69.1124 -45.9715 54.3589 31.4474 PRESSAVG: 7624000 -24.1481 4.68451 18.4645 4.68455 27.4171 -6.71752 18.4645 -6.71757 -8.5922 GPRESSAVG: 7624000 -24.0712 4.48689 18.6353 5.00972 27.4562 -7.12423 18.1423 -6.76706 -8.5873 TIMING: 7624000 CPU: 20085.8, 0.002596/step Wall: 20085.8, 0.002596/step, 1.71336 hours remaining, 212.300781 MB of memory in use. ENERGY: 7624000 659.7567 1946.3313 1840.4331 101.8726 -212761.1828 18228.1658 0.0000 0.0000 34515.9544 -155468.6690 298.8073 -189984.6234 -155371.1987 300.2133 -14.0367 22.1945 563316.1180 -1.7744 -1.7341 LDB: ============= START OF LOAD BALANCING ============== 20089.8 LDB: ============== END OF LOAD BALANCING =============== 20089.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20089.8 LDB: ============= START OF LOAD BALANCING ============== 20090 LDB: Largest compute 5784 load 0.023107 is 19.3% of average load 0.120014 LDB: Average compute 0.001365 is 1.1% of average load 0.120014 LDB: TIME 20090.1 LOAD: AVG 0.120014 MAX 0.165737 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 20090.1 LOAD: AVG 0.120014 MAX 0.165737 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.707 MB LDB: TIME 20090.1 LOAD: AVG 0.120014 MAX 0.165737 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.707 MB LDB: ============== END OF LOAD BALANCING =============== 20090.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20090.1 PRESSURE: 7625000 -61.4239 120.268 -61.8496 120.268 -0.920544 197.843 -61.8517 197.843 -52.5236 GPRESSURE: 7625000 4.00473 -46.7123 -158.856 155.645 8.38846 135.372 -7.98065 230.688 -26.1351 PRESSAVG: 7625000 13.9504 11.8438 -30.7501 11.8438 -22.1168 -7.71788 -30.7501 -7.71782 13.5004 GPRESSAVG: 7625000 14.0624 12.2891 -31.118 11.8721 -22.2075 -7.52152 -30.6082 -7.77385 13.3013 TIMING: 7625000 CPU: 20088.4, 0.00258731/step Wall: 20088.4, 0.00258731/step, 1.70691 hours remaining, 211.312500 MB of memory in use. ENERGY: 7625000 621.3270 1862.1035 1830.6499 121.5030 -212575.0613 18107.6689 0.0000 0.0000 34466.0120 -155565.7971 298.3749 -190031.8091 -155482.7867 300.1424 -38.2894 -4.5806 562039.0436 1.7780 1.7188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7625000 WRITING COORDINATES TO RESTART FILE AT STEP 7625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7626000 -80.3839 -41.9072 21.3287 -41.9066 -242.595 95.8589 21.3281 95.8607 -298.56 GPRESSURE: 7626000 -79.8797 -1.92164 27.7368 -12.8301 -197.173 92.0986 -11.5242 55.3168 -241.498 PRESSAVG: 7626000 -8.75293 -2.20219 -16.3251 -2.20219 -3.45395 -9.54066 -16.3252 -9.5407 6.1075 GPRESSAVG: 7626000 -8.93397 -1.95497 -16.1142 -2.19937 -3.42753 -9.52603 -16.4931 -10.1268 6.02404 TIMING: 7626000 CPU: 20090.9, 0.00258281/step Wall: 20090.9, 0.00258281/step, 1.70322 hours remaining, 211.437500 MB of memory in use. ENERGY: 7626000 649.2474 1914.3461 1853.2030 110.8183 -212709.9550 17881.5358 0.0000 0.0000 34681.9488 -155618.8557 300.2443 -190300.8044 -155518.7395 299.3324 -207.1796 -172.8501 564582.9096 -2.0331 -2.1125 PRESSURE: 7627000 -114.765 54.1794 -0.760777 54.1793 -339.142 -97.7628 -0.760307 -97.7629 -99.8619 GPRESSURE: 7627000 -61.2429 64.2244 -55.0183 76.7294 -285.807 -94.6866 34.6847 -119.733 -117.226 PRESSAVG: 7627000 5.40672 -4.68641 -8.54883 -4.68639 29.9823 -1.12311 -8.54887 -1.12315 -33.5841 GPRESSAVG: 7627000 5.75597 -4.85758 -8.91244 -4.61366 30.0307 -1.02532 -8.69135 -0.81009 -33.8689 TIMING: 7627000 CPU: 20093.5, 0.00255447/step Wall: 20093.5, 0.00255447/step, 1.68382 hours remaining, 211.437500 MB of memory in use. ENERGY: 7627000 641.1300 1898.8303 1840.8022 104.3367 -212812.0821 17852.9237 0.0000 0.0000 34649.3930 -155824.6662 299.9625 -190474.0592 -155728.2227 299.5884 -184.5894 -154.7587 560684.8067 0.6016 0.6392 PRESSURE: 7628000 90.992 46.9765 -23.9566 46.9754 -186.495 -151.303 -23.9576 -151.303 -208.076 GPRESSURE: 7628000 116.388 -4.44188 74.7725 162.898 -172.017 -195.154 -68.343 -120.752 -151.252 PRESSAVG: 7628000 49.946 -5.62604 -18.1759 -5.62603 -24.614 -21.3907 -18.1759 -21.3907 -3.40677 GPRESSAVG: 7628000 49.4041 -5.57229 -18.1207 -5.39911 -24.6324 -21.2413 -17.8718 -21.2859 -2.99958 TIMING: 7628000 CPU: 20096, 0.0025562/step Wall: 20096, 0.0025562/step, 1.68425 hours remaining, 211.437500 MB of memory in use. ENERGY: 7628000 651.3264 1889.8569 1863.9705 105.0830 -212513.7228 17816.6385 0.0000 0.0000 34518.0948 -155668.7526 298.8258 -190186.8474 -155574.9134 299.1336 -101.1933 -68.9604 561862.0018 7.3084 7.2574 LDB: ============= START OF LOAD BALANCING ============== 20100.1 LDB: ============== END OF LOAD BALANCING =============== 20100.1 LDB: =============== DONE WITH MIGRATION ================ 20100.1 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20100.3 LDB: Largest compute 5784 load 0.021456 is 17.9% of average load 0.120141 LDB: Average compute 0.001370 is 1.1% of average load 0.120141 LDB: TIME 20100.3 LOAD: AVG 0.120141 MAX 0.163811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 20100.3 LOAD: AVG 0.120141 MAX 0.163811 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 20100.3 LOAD: AVG 0.120141 MAX 0.163811 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20100.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20100.3 PRESSURE: 7629000 -44.7594 -187.385 67.0638 -187.387 -216.45 9.61847 67.0632 9.61821 -132.217 GPRESSURE: 7629000 -20.111 -135.728 86.0109 -146.547 -171.524 -0.0872154 78.1014 51.5711 -102.321 PRESSAVG: 7629000 16.4003 34.2928 -8.2658 34.2928 -18.5 -37.0694 -8.26576 -37.0694 13.4022 GPRESSAVG: 7629000 16.3074 34.5685 -8.62151 33.5091 -18.4189 -37.0994 -8.30268 -36.7443 13.2173 TIMING: 7629000 CPU: 20098.6, 0.0025702/step Wall: 20098.6, 0.0025702/step, 1.69276 hours remaining, 209.265625 MB of memory in use. ENERGY: 7629000 655.8265 1916.0037 1831.6991 115.1891 -212618.3570 18055.1811 0.0000 0.0000 34528.8709 -155515.5867 298.9191 -190044.4575 -155419.2602 299.5839 -131.1422 -97.9853 563654.1394 3.7675 3.7019 PRESSURE: 7630000 -185.392 -2.33433 -39.8527 -2.33338 261.856 -198.282 -39.8524 -198.283 -161.85 GPRESSURE: 7630000 -40.1542 100.71 14.298 -56.9539 202.742 -215.583 -9.5689 -233.766 -151.076 PRESSAVG: 7630000 -23.7055 -0.265499 -4.17158 -0.265494 23.9026 -1.93745 -4.17158 -1.93742 -3.73874 GPRESSAVG: 7630000 -23.9257 -0.377842 -4.2769 -0.140218 23.9909 -1.45648 -3.97278 -2.38491 -3.70202 TIMING: 7630000 CPU: 20101.2, 0.00256037/step Wall: 20101.2, 0.00256037/step, 1.68558 hours remaining, 209.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7630000 665.0417 1849.1686 1830.9321 110.6855 -212752.2496 17985.6747 0.0000 0.0000 34757.3815 -155553.3654 300.8973 -190310.7470 -155456.3778 299.6754 -28.4623 3.8374 562110.8695 -1.1805 -1.2123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7630000 WRITING COORDINATES TO RESTART FILE AT STEP 7630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7631000 -71.1124 -33.8999 -18.161 -33.8987 1.50318 64.0197 -18.1607 64.0202 91.0187 GPRESSURE: 7631000 -31.5286 -22.3591 -33.5208 -91.7589 2.46454 26.6672 -40.4707 99.3202 138.115 PRESSAVG: 7631000 -29.594 -1.44259 -4.22918 -1.44258 19.4479 9.39567 -4.22922 9.39566 4.67231 GPRESSAVG: 7631000 -29.4984 -1.59653 -3.88617 -1.61498 19.4712 9.31218 -4.74951 9.40194 4.52082 TIMING: 7631000 CPU: 20103.8, 0.00263329/step Wall: 20103.8, 0.00263329/step, 1.73285 hours remaining, 209.265625 MB of memory in use. ENERGY: 7631000 630.9799 1858.8462 1840.1952 101.3344 -213022.1635 18338.4972 0.0000 0.0000 34413.7905 -155838.5201 297.9228 -190252.3106 -155746.5530 299.5367 7.1365 36.3504 562510.5385 -1.8246 -1.8355 PRESSURE: 7632000 -134.997 -40.7716 -106.383 -40.7705 -99.9165 -6.8501 -106.383 -6.85095 -65.6985 GPRESSURE: 7632000 -41.605 -81.1897 -130.72 -103.567 -103.198 -7.18948 -102.767 -16.059 -56.5299 PRESSAVG: 7632000 8.71724 13.9991 30.9126 13.9991 2.10243 -5.04699 30.9126 -5.047 -5.37667 GPRESSAVG: 7632000 8.76591 14.1753 31.101 14.0661 2.21027 -5.25449 30.6257 -4.47154 -5.24318 TIMING: 7632000 CPU: 20106.4, 0.00258757/step Wall: 20106.4, 0.00258757/step, 1.70205 hours remaining, 209.265625 MB of memory in use. ENERGY: 7632000 659.5235 1857.2387 1825.5953 116.4313 -213056.8515 18151.2547 0.0000 0.0000 34809.8896 -155636.9183 301.3519 -190446.8079 -155535.4777 298.6105 -100.2041 -67.1110 561979.6759 1.8143 1.9110 LDB: ============= START OF LOAD BALANCING ============== 20110.4 LDB: ============== END OF LOAD BALANCING =============== 20110.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20110.4 LDB: ============= START OF LOAD BALANCING ============== 20110.7 LDB: Largest compute 5796 load 0.021951 is 18.3% of average load 0.120071 LDB: Average compute 0.001372 is 1.1% of average load 0.120071 LDB: TIME 20110.7 LOAD: AVG 0.120071 MAX 0.167216 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.289 MB LDB: TIME 20110.7 LOAD: AVG 0.120071 MAX 0.167216 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: TIME 20110.7 LOAD: AVG 0.120071 MAX 0.167216 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: ============== END OF LOAD BALANCING =============== 20110.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20110.7 PRESSURE: 7633000 -153.59 63.3457 46.2399 63.3462 -68.6272 20.1285 46.2406 20.1296 125.45 GPRESSURE: 7633000 -109.962 71.9198 51.4467 64.9402 -48.8191 -18.1547 -46.6864 -0.44561 156.592 PRESSAVG: 7633000 -10.5026 11.4842 5.68741 11.4841 5.91494 -4.51146 5.6874 -4.51149 5.34426 GPRESSAVG: 7633000 -10.8725 11.1126 6.03243 11.2371 5.9115 -4.2863 6.29715 -4.83081 5.72376 TIMING: 7633000 CPU: 20109, 0.00258186/step Wall: 20109, 0.00258186/step, 1.69758 hours remaining, 209.863281 MB of memory in use. ENERGY: 7633000 638.0218 1874.0394 1855.6756 116.7041 -213130.8192 18186.8899 0.0000 0.0000 34623.9044 -155835.5840 299.7418 -190459.4884 -155743.2601 299.4225 -32.2558 -0.7295 562301.8468 0.2522 0.2543 PRESSURE: 7634000 -33.3663 89.3213 73.1145 89.3215 -55.9853 33.5137 73.1157 33.5128 -71.8457 GPRESSURE: 7634000 15.3283 89.9282 33.8817 124.385 -53.174 12.8999 65.6856 40.6652 -16.9027 PRESSAVG: 7634000 27.6537 6.32217 -1.10033 6.32219 -12.2224 18.6512 -1.1003 18.6512 -18.6442 GPRESSAVG: 7634000 27.7214 6.44389 -1.60581 6.86099 -11.7791 18.5776 -1.1182 18.3846 -18.9927 TIMING: 7634000 CPU: 20111.5, 0.0025648/step Wall: 20111.5, 0.0025648/step, 1.68564 hours remaining, 209.863281 MB of memory in use. ENERGY: 7634000 630.1041 1882.6072 1849.7216 120.2988 -213021.6960 18100.5562 0.0000 0.0000 34471.6572 -155966.7510 298.4238 -190438.4082 -155869.8454 298.5532 -53.7324 -18.2495 561926.0879 -1.0710 -1.0168 PRESSURE: 7635000 54.7602 0.268932 -79.8695 0.267816 55.1118 68.1239 -79.8694 68.1239 41.7392 GPRESSURE: 7635000 65.7942 -1.73524 -103.319 19.2835 118.121 -1.22615 -57.8395 72.1762 66.3655 PRESSAVG: 7635000 20.5064 1.92492 -3.85074 1.9249 2.30334 -8.76853 -3.85074 -8.76854 -34.5768 GPRESSAVG: 7635000 20.3764 1.89596 -3.59593 2.11666 2.23585 -9.14949 -3.7796 -8.41165 -34.4499 TIMING: 7635000 CPU: 20114.1, 0.00256718/step Wall: 20114.1, 0.00256718/step, 1.6865 hours remaining, 209.863281 MB of memory in use. ENERGY: 7635000 632.8487 1864.4816 1829.4238 102.5123 -213123.3884 18197.8659 0.0000 0.0000 34668.1836 -155828.0724 300.1251 -190496.2561 -155734.0988 298.1437 50.5370 83.4271 561959.8652 -3.9224 -3.9459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7635000 WRITING COORDINATES TO RESTART FILE AT STEP 7635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7636000 -140.694 22.642 68.4483 22.6416 47.1823 163.454 68.449 163.454 -74.3652 GPRESSURE: 7636000 -84.1468 4.80765 43.9934 33.7128 88.132 200.876 37.527 157.913 -75.0571 PRESSAVG: 7636000 26.6949 13.2423 2.50865 13.2423 12.9698 -11.5746 2.50866 -11.5746 -3.21683 GPRESSAVG: 7636000 26.6949 13.8411 2.49998 12.816 13.0189 -11.6124 2.54288 -11.417 -3.04186 TIMING: 7636000 CPU: 20116.7, 0.00258369/step Wall: 20116.7, 0.00258369/step, 1.69662 hours remaining, 209.988281 MB of memory in use. ENERGY: 7636000 630.9702 1908.1156 1822.1921 109.7818 -212883.6227 18110.1024 0.0000 0.0000 34564.1088 -155738.3518 299.2241 -190302.4606 -155652.5567 299.1442 -55.9591 -23.6906 562832.8723 12.1493 12.2240 LDB: ============= START OF LOAD BALANCING ============== 20120.7 LDB: ============== END OF LOAD BALANCING =============== 20120.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20120.7 LDB: ============= START OF LOAD BALANCING ============== 20121 LDB: Largest compute 5796 load 0.021257 is 17.7% of average load 0.120086 LDB: Average compute 0.001361 is 1.1% of average load 0.120086 LDB: TIME 20121 LOAD: AVG 0.120086 MAX 0.167747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 20121 LOAD: AVG 0.120086 MAX 0.167747 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 20121 LOAD: AVG 0.120086 MAX 0.167747 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: ============== END OF LOAD BALANCING =============== 20121 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20121 PRESSURE: 7637000 -46.7805 -67.2012 13.5892 -67.2016 8.40676 -113.612 13.5894 -113.612 -287.485 GPRESSURE: 7637000 4.33352 -13.9904 -3.76172 -41.7852 11.7054 -96.5313 31.034 -79.6025 -251.964 PRESSAVG: 7637000 32.9812 2.75189 24.8408 2.75187 -0.549205 -7.78873 24.8408 -7.7887 -14.9516 GPRESSAVG: 7637000 33.0654 2.71287 24.8504 2.87731 -0.658008 -7.38168 24.8082 -8.06298 -14.8811 TIMING: 7637000 CPU: 20119.3, 0.0025796/step Wall: 20119.3, 0.0025796/step, 1.69322 hours remaining, 211.859375 MB of memory in use. ENERGY: 7637000 624.7902 1931.5264 1816.8030 106.5102 -212604.0171 17938.5139 0.0000 0.0000 34377.8415 -155808.0318 297.6116 -190185.8733 -155710.4807 298.7986 -108.6196 -78.6417 561921.6571 5.8268 5.8421 PRESSURE: 7638000 126.802 -111.214 -113.114 -111.214 131.198 114.354 -113.113 114.355 114.333 GPRESSURE: 7638000 165.618 -205.789 3.43971 -84.6183 106.084 154.507 -122.274 151.616 189.588 PRESSAVG: 7638000 -28.5829 -11.6517 11.5385 -11.6517 -23.8352 2.30181 11.5385 2.30184 45.7527 GPRESSAVG: 7638000 -28.6492 -11.8471 11.5099 -11.5452 -23.73 2.18074 11.3197 2.22018 45.7431 TIMING: 7638000 CPU: 20121.9, 0.00257805/step Wall: 20121.9, 0.00257805/step, 1.69149 hours remaining, 212.062500 MB of memory in use. ENERGY: 7638000 622.3459 1859.3283 1850.6034 100.4229 -213488.1442 18643.9248 0.0000 0.0000 34698.6751 -155712.8439 300.3891 -190411.5190 -155618.1819 298.9415 124.1111 153.7633 563981.7107 -2.2218 -2.2120 PRESSURE: 7639000 267.416 153.426 -30.0329 153.425 -174.549 -131.408 -30.032 -131.408 -137.69 GPRESSURE: 7639000 276.248 177.718 -50.9755 145.284 -141.519 -55.5564 114.1 -149.414 -89.0385 PRESSAVG: 7639000 -8.00807 -23.0985 -2.15234 -23.0985 -0.806391 18.5336 -2.15234 18.5335 22.0721 GPRESSAVG: 7639000 -8.19685 -22.8454 -2.52812 -22.73 -0.592925 18.4105 -1.89348 18.7988 22.2245 TIMING: 7639000 CPU: 20124.4, 0.00257054/step Wall: 20124.4, 0.00257054/step, 1.68585 hours remaining, 212.062500 MB of memory in use. ENERGY: 7639000 627.6077 1888.2413 1823.9031 112.9037 -212999.8313 18270.6965 0.0000 0.0000 34642.7537 -155633.7254 299.9050 -190276.4791 -155545.0118 299.3237 -14.9409 15.2301 562623.2948 4.4192 4.4783 PRESSURE: 7640000 -156.907 -10.0986 -127.419 -10.0989 -24.6697 152.348 -127.419 152.349 -133.349 GPRESSURE: 7640000 -149.128 -41.3825 -120.628 76.1395 -7.76618 126.985 -235.244 50.7134 -60.9019 PRESSAVG: 7640000 -12.4614 15.9928 -8.17533 15.9928 -9.92027 -8.26194 -8.17534 -8.26195 38.9857 GPRESSAVG: 7640000 -12.269 16.2983 -7.58415 15.6539 -10.0456 -8.39314 -8.71382 -8.58627 38.8546 TIMING: 7640000 CPU: 20127, 0.00256821/step Wall: 20127, 0.00256821/step, 1.6836 hours remaining, 212.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7640000 650.7322 1868.2604 1854.8487 111.7374 -213080.8298 18265.1120 0.0000 0.0000 34712.6281 -155617.5110 300.5099 -190330.1391 -155518.6559 299.8902 -104.9751 -72.5986 562527.4040 5.5347 5.5133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7640000 WRITING COORDINATES TO RESTART FILE AT STEP 7640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20131.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20131.2 LDB: =============== DONE WITH MIGRATION ================ 20131.2 LDB: ============= START OF LOAD BALANCING ============== 20131.4 LDB: Largest compute 5796 load 0.021436 is 17.8% of average load 0.120151 LDB: Average compute 0.001362 is 1.1% of average load 0.120151 LDB: TIME 20131.4 LOAD: AVG 0.120151 MAX 0.167055 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 20131.4 LOAD: AVG 0.120151 MAX 0.167055 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: TIME 20131.4 LOAD: AVG 0.120151 MAX 0.167055 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20131.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20131.4 PRESSURE: 7641000 146.933 59.6251 46.975 59.6261 42.3363 72.7319 46.9745 72.7335 -57.0108 GPRESSURE: 7641000 197.138 114.777 81.8341 26.5147 84.5747 115.856 33.4284 102.921 -42.3302 PRESSAVG: 7641000 0.6264 -33.4972 -18.225 -33.4972 31.8881 -24.51 -18.225 -24.5101 -27.7011 GPRESSAVG: 7641000 0.685377 -33.6258 -18.6624 -33.501 31.8366 -25.094 -17.4139 -24.0477 -27.7801 TIMING: 7641000 CPU: 20129.7, 0.00272549/step Wall: 20129.7, 0.00272549/step, 1.78595 hours remaining, 209.996094 MB of memory in use. ENERGY: 7641000 625.0691 1875.4764 1839.9504 109.1480 -212605.7835 18031.7827 0.0000 0.0000 34790.3125 -155334.0443 301.1824 -190124.3568 -155240.7495 300.0978 44.0861 79.7940 561863.8988 1.6045 1.5806 PRESSURE: 7642000 110.274 -8.99561 -54.687 -8.99487 -115.312 164.332 -54.687 164.33 360.684 GPRESSURE: 7642000 167.319 71.4429 69.4031 -40.0273 -69.2517 166.644 -62.6693 136.349 362.397 PRESSAVG: 7642000 7.07177 -9.77678 13.8309 -9.77684 12.653 8.63295 13.8309 8.63295 -11.9638 GPRESSAVG: 7642000 7.25229 -9.88802 13.8024 -9.62639 12.8596 9.42875 13.3537 7.97333 -12.1281 TIMING: 7642000 CPU: 20132.3, 0.00257054/step Wall: 20132.3, 0.00257054/step, 1.6837 hours remaining, 209.996094 MB of memory in use. ENERGY: 7642000 613.5756 1880.4220 1823.0909 95.6552 -212646.6122 18224.5214 0.0000 0.0000 34612.1561 -155397.1911 299.6401 -190009.3472 -155298.3693 300.3599 118.5488 153.4880 562781.0141 2.5870 2.6613 PRESSURE: 7643000 55.777 23.6708 182.945 23.671 102.781 -189.276 182.946 -189.276 -14.576 GPRESSURE: 7643000 98.0304 0.849122 184.202 53.1709 96.6463 -151.58 154.75 -180.173 36.2582 PRESSAVG: 7643000 -4.10161 9.81235 3.14299 9.81234 14.6283 13.2091 3.14297 13.2091 10.0546 GPRESSAVG: 7643000 -4.25196 10.16 3.39215 9.77896 14.5864 13.1168 2.85804 13.3305 10.1526 TIMING: 7643000 CPU: 20134.9, 0.00256614/step Wall: 20134.9, 0.00256614/step, 1.68011 hours remaining, 209.996094 MB of memory in use. ENERGY: 7643000 671.1814 1924.6285 1839.6229 105.8721 -212649.6107 18272.7820 0.0000 0.0000 34277.1427 -155558.3812 296.7399 -189835.5239 -155463.7811 299.6942 47.9941 76.9783 561642.3640 6.8604 6.8290 PRESSURE: 7644000 -176.071 -65.5423 10.2333 -65.5403 -163.85 68.543 10.2335 68.5447 -175.49 GPRESSURE: 7644000 -179.179 -69.7796 66.9587 -45.3662 -111.558 48.3952 -60.0927 59.6227 -135.683 PRESSAVG: 7644000 -10.2484 13.4186 2.7902 13.4186 6.55323 -3.05971 2.79017 -3.05973 10.9601 GPRESSAVG: 7644000 -10.0878 13.2282 2.60759 13.3578 6.36809 -3.00534 2.63139 -2.9253 11.0238 TIMING: 7644000 CPU: 20137.4, 0.00256694/step Wall: 20137.4, 0.00256694/step, 1.67992 hours remaining, 209.996094 MB of memory in use. ENERGY: 7644000 612.3728 1846.4491 1829.7536 109.9230 -212774.1463 17792.4510 0.0000 0.0000 34739.1843 -155844.0125 300.7398 -190583.1968 -155742.9642 298.9356 -171.8037 -142.1401 561309.6884 2.4216 2.4347 LDB: ============= START OF LOAD BALANCING ============== 20141.4 LDB: ============== END OF LOAD BALANCING =============== 20141.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20141.4 LDB: ============= START OF LOAD BALANCING ============== 20141.7 LDB: Largest compute 5785 load 0.021075 is 17.6% of average load 0.120016 LDB: Average compute 0.001370 is 1.1% of average load 0.120016 LDB: TIME 20141.7 LOAD: AVG 0.120016 MAX 0.166039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 20141.7 LOAD: AVG 0.120016 MAX 0.166039 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: TIME 20141.7 LOAD: AVG 0.120016 MAX 0.166039 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20141.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20141.7 PRESSURE: 7645000 -247.523 87.2019 -159.854 87.2027 -145.369 118.04 -159.855 118.041 -66.5261 GPRESSURE: 7645000 -233.54 46.4854 -128.046 194.293 -83.743 52.4957 -116.053 7.58267 -45.7855 PRESSAVG: 7645000 3.23711 16.2822 -7.26312 16.2822 -14.9875 44.2838 -7.26309 44.2838 19.3854 GPRESSAVG: 7645000 3.19958 16.5928 -7.84894 16.4252 -15.0328 43.9766 -6.57825 44.432 19.191 TIMING: 7645000 CPU: 20140, 0.00258078/step Wall: 20140, 0.00258078/step, 1.68826 hours remaining, 210.765625 MB of memory in use. ENERGY: 7645000 648.2850 1908.1830 1834.8833 107.3139 -212914.3727 18075.1756 0.0000 0.0000 34761.9685 -155578.5635 300.9370 -190340.5320 -155480.9727 299.3259 -153.1395 -121.0228 561741.1391 2.5450 2.4526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7645000 WRITING COORDINATES TO RESTART FILE AT STEP 7645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7646000 75.8042 -54.8668 84.3006 -54.8666 227.531 70.0681 84.3015 70.069 -19.4111 GPRESSURE: 7646000 124.479 -47.5055 72.7676 -56.9941 264.936 51.9904 159.989 18.7958 6.60755 PRESSAVG: 7646000 -3.92194 -4.38186 2.85022 -4.38187 9.94413 -4.91961 2.85022 -4.9196 7.93346 GPRESSAVG: 7646000 -4.29603 -4.74199 3.27596 -4.13064 9.97467 -4.70578 2.81763 -4.7294 8.10541 TIMING: 7646000 CPU: 20142.6, 0.00263942/step Wall: 20142.6, 0.00263942/step, 1.72589 hours remaining, 210.765625 MB of memory in use. ENERGY: 7646000 639.0609 1865.4512 1849.7915 95.8110 -213297.1246 18392.2116 0.0000 0.0000 34535.4448 -155919.3536 298.9760 -190454.7983 -155825.7996 299.0489 94.6414 132.0077 562137.8172 4.6519 4.5947 PRESSURE: 7647000 440.235 43.2076 15.8105 43.2064 -116.999 41.1776 15.8099 41.1772 131.045 GPRESSURE: 7647000 467.627 -32.7268 -28.0523 82.8317 -59.143 -77.1459 35.0927 118.908 157.951 PRESSAVG: 7647000 14.9739 -19.4738 12.0958 -19.4738 16.7008 -24.7067 12.0958 -24.7067 -8.81381 GPRESSAVG: 7647000 15.3128 -19.508 11.824 -19.7508 16.5693 -24.6177 12.3524 -24.9954 -8.92497 TIMING: 7647000 CPU: 20145.2, 0.00256651/step Wall: 20145.2, 0.00256651/step, 1.6775 hours remaining, 210.765625 MB of memory in use. ENERGY: 7647000 655.1290 1931.5075 1832.9179 121.2438 -213308.4634 18437.1793 0.0000 0.0000 34640.9426 -155689.5433 299.8893 -190330.4859 -155598.1207 298.9672 151.4274 188.8115 561012.1800 7.6203 7.6524 PRESSURE: 7648000 212.355 25.223 -170.742 25.2229 -92.3299 33.4669 -170.742 33.4662 -127.387 GPRESSURE: 7648000 268.374 -51.2182 -160.86 61.0513 -62.8999 0.076367 -118.851 119.161 -110.125 PRESSAVG: 7648000 13.507 20.7924 26.7528 20.7924 -2.81036 -24.9802 26.7528 -24.9801 -11.079 GPRESSAVG: 7648000 13.2984 21.3898 27.2953 20.2186 -2.59915 -25.4853 26.3353 -24.4616 -11.0354 TIMING: 7648000 CPU: 20147.8, 0.00257542/step Wall: 20147.8, 0.00257542/step, 1.68261 hours remaining, 210.765625 MB of memory in use. ENERGY: 7648000 648.6242 1889.2596 1851.9874 116.5003 -212940.1199 18105.6479 0.0000 0.0000 34723.0538 -155605.0468 300.6001 -190328.1006 -155517.1518 299.2493 -2.4540 31.7831 560711.0169 -0.1274 -0.1121 LDB: ============= START OF LOAD BALANCING ============== 20151.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20151.8 LDB: =============== DONE WITH MIGRATION ================ 20151.8 LDB: ============= START OF LOAD BALANCING ============== 20152.1 LDB: Largest compute 5784 load 0.021440 is 17.9% of average load 0.120076 LDB: Average compute 0.001363 is 1.1% of average load 0.120076 LDB: TIME 20152.1 LOAD: AVG 0.120076 MAX 0.169366 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 20152.1 LOAD: AVG 0.120076 MAX 0.169366 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 20152.1 LOAD: AVG 0.120076 MAX 0.169366 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20152.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20152.1 PRESSURE: 7649000 54.3602 23.9038 -41.7181 23.9026 -198.284 81.2269 -41.7193 81.2266 -192.105 GPRESSURE: 7649000 61.1948 -42.409 -79.6681 85.8644 -165.037 18.4272 1.86215 119.436 -139.65 PRESSAVG: 7649000 64.9357 -27.1426 7.65984 -27.1426 -45.7568 12.7699 7.6598 12.77 -11.5868 GPRESSAVG: 7649000 65.0344 -27.6718 7.50093 -26.6701 -45.6386 12.7617 7.72331 12.667 -11.9441 TIMING: 7649000 CPU: 20150.4, 0.00258291/step Wall: 20150.4, 0.00258291/step, 1.68678 hours remaining, 210.578125 MB of memory in use. ENERGY: 7649000 656.1296 1878.8004 1819.6176 95.4261 -212519.7119 17983.4953 0.0000 0.0000 34478.7707 -155607.4722 298.4854 -190086.2429 -155518.2905 299.5941 -112.0096 -81.1643 562112.7280 2.5307 2.4839 PRESSURE: 7650000 314.767 26.3014 -37.5936 26.3014 259.657 92.0686 -37.5935 92.0695 256.147 GPRESSURE: 7650000 332.366 24.1558 -65.8373 -18.6871 315.524 79.8674 76.6177 48.1322 284.66 PRESSAVG: 7650000 -12.9022 -18.4749 25.6729 -18.4749 8.41533 -7.91849 25.6729 -7.91847 18.6768 GPRESSAVG: 7650000 -12.8821 -17.9911 25.617 -18.6696 8.41359 -7.61646 25.341 -8.07013 19.0272 TIMING: 7650000 CPU: 20152.9, 0.00256768/step Wall: 20152.9, 0.00256768/step, 1.67613 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7650000 634.9659 1881.0433 1878.4759 109.3411 -213377.7306 18464.4469 0.0000 0.0000 34729.1743 -155680.2834 300.6531 -190409.4576 -155581.0016 299.6757 276.8570 310.8501 559686.0512 4.7300 4.8529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7650000 WRITING COORDINATES TO RESTART FILE AT STEP 7650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7651000 67.6621 -108.585 -21.0665 -108.585 324.867 -9.47098 -21.0664 -9.47234 -175.583 GPRESSURE: 7651000 116.391 -84.2474 -21.0485 -136.859 361.346 -21.0832 -16.5762 39.146 -163.268 PRESSAVG: 7651000 2.32807 -11.5781 8.42766 -11.5782 -8.48323 3.85131 8.42762 3.85128 10.6146 GPRESSAVG: 7651000 2.4879 -11.3343 8.18829 -11.7636 -8.65599 3.35093 8.87357 4.45675 10.5065 TIMING: 7651000 CPU: 20155.6, 0.00264733/step Wall: 20155.6, 0.00264733/step, 1.72738 hours remaining, 210.578125 MB of memory in use. ENERGY: 7651000 638.5998 1905.1759 1841.5342 104.3991 -212873.1282 18274.1931 0.0000 0.0000 34607.9607 -155501.2653 299.6038 -190109.2260 -155408.9336 299.2891 72.3154 104.8231 563712.7951 1.4865 1.4461 PRESSURE: 7652000 -42.07 -164.987 -8.00769 -164.988 4.32967 -72.3976 -8.00865 -72.3979 64.6229 GPRESSURE: 7652000 27.7355 -156.549 8.77695 -144.716 43.3059 -110.041 -35.3187 -78.8992 58.9151 PRESSAVG: 7652000 -29.2649 -5.63164 -9.2924 -5.63167 31.6024 16.8222 -9.29241 16.8222 -4.09951 GPRESSAVG: 7652000 -29.3321 -6.2098 -9.21323 -5.43734 31.539 16.7316 -9.33718 15.8659 -4.0993 TIMING: 7652000 CPU: 20158.1, 0.00255991/step Wall: 20158.1, 0.00255991/step, 1.66963 hours remaining, 210.578125 MB of memory in use. ENERGY: 7652000 669.1034 1836.0446 1830.6774 108.5683 -212921.9072 18081.4552 0.0000 0.0000 34722.2141 -155673.8442 300.5929 -190396.0583 -155580.1015 298.7591 8.9608 43.3189 561355.5718 -0.5873 -0.6308 LDB: ============= START OF LOAD BALANCING ============== 20162.2 LDB: ============== END OF LOAD BALANCING =============== 20162.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20162.2 LDB: ============= START OF LOAD BALANCING ============== 20162.4 LDB: Largest compute 5785 load 0.020701 is 17.2% of average load 0.120160 LDB: Average compute 0.001359 is 1.1% of average load 0.120160 LDB: TIME 20162.4 LOAD: AVG 0.12016 MAX 0.167629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 20162.4 LOAD: AVG 0.12016 MAX 0.167629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: TIME 20162.4 LOAD: AVG 0.12016 MAX 0.167629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: ============== END OF LOAD BALANCING =============== 20162.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20162.4 PRESSURE: 7653000 78.2134 73.9199 -45.5115 73.9183 -97.9715 -6.89162 -45.5119 -6.89089 103.793 GPRESSURE: 7653000 129.379 73.193 -26.3206 69.6742 -73.4258 -109.205 -34.3979 -42.9744 128.1 PRESSAVG: 7653000 -63.2546 18.4611 5.3188 18.4611 22.8132 12.8681 5.3188 12.868 20.5827 GPRESSAVG: 7653000 -63.4423 18.6269 5.84753 18.5736 22.5817 13.6052 4.81534 12.8614 20.7661 TIMING: 7653000 CPU: 20160.7, 0.00257402/step Wall: 20160.7, 0.00257402/step, 1.67812 hours remaining, 209.792969 MB of memory in use. ENERGY: 7653000 653.6893 1880.8822 1855.8725 114.1611 -212728.0952 18050.6835 0.0000 0.0000 34255.3749 -155917.4317 296.5514 -190172.8065 -155828.6558 299.1199 28.0117 61.3510 561115.4590 -6.6196 -6.6982 PRESSURE: 7654000 69.7809 -40.4048 -91.2102 -40.405 -102.958 -43.4161 -91.21 -43.4152 -0.729416 GPRESSURE: 7654000 70.1841 -74.9945 -129.354 -4.6468 -74.1478 -88.3264 -68.7213 32.3916 69.546 PRESSAVG: 7654000 -21.7195 26.6711 -7.29443 26.6711 30.6519 -8.05006 -7.29443 -8.05008 -0.847011 GPRESSAVG: 7654000 -21.5657 26.4965 -7.22825 26.436 30.8075 -8.45667 -6.95026 -8.27004 -0.945634 TIMING: 7654000 CPU: 20163.3, 0.00256235/step Wall: 20163.3, 0.00256235/step, 1.6698 hours remaining, 210.066406 MB of memory in use. ENERGY: 7654000 651.3211 1922.3780 1837.3898 108.6154 -213078.5806 18189.2169 0.0000 0.0000 34502.2927 -155867.3666 298.6890 -190369.6593 -155772.9556 298.7216 -11.3023 21.8607 561584.0552 2.6951 2.7654 PRESSURE: 7655000 169.488 20.38 91.4187 20.3801 -8.82162 -143.984 91.4179 -143.983 -55.041 GPRESSURE: 7655000 173.675 26.5544 130.343 37.8056 -53.1263 -157.687 -6.74245 -128.909 77.9344 PRESSAVG: 7655000 23.7968 -21.1202 -15.8411 -21.1201 -8.94917 -0.217399 -15.8411 -0.217391 5.24008 GPRESSAVG: 7655000 23.4526 -21.1542 -16.4441 -21.026 -9.0664 -0.187484 -16.0824 0.0856086 5.55232 TIMING: 7655000 CPU: 20165.8, 0.00256941/step Wall: 20165.8, 0.00256941/step, 1.67369 hours remaining, 210.066406 MB of memory in use. ENERGY: 7655000 660.1768 1888.4128 1835.3237 106.2589 -212893.0782 18169.4747 0.0000 0.0000 34347.7360 -155885.6954 297.3510 -190233.4314 -155796.3306 298.6641 35.2083 66.1609 561589.8177 6.6959 6.6462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7655000 WRITING COORDINATES TO RESTART FILE AT STEP 7655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7656000 204.622 12.2355 87.3921 12.235 107.328 -163.022 87.3935 -163.021 195.161 GPRESSURE: 7656000 210.317 72.0063 88.6901 -64.6591 183.181 -184.482 66.3665 -112.988 206.773 PRESSAVG: 7656000 24.4295 -1.15501 5.43429 -1.155 -29.33 -11.7866 5.4343 -11.7866 12.355 GPRESSAVG: 7656000 24.5984 -1.29132 5.48733 -0.723875 -29.2144 -11.7031 5.47983 -11.4782 12.0664 TIMING: 7656000 CPU: 20168.4, 0.00258032/step Wall: 20168.4, 0.00258032/step, 1.68007 hours remaining, 210.066406 MB of memory in use. ENERGY: 7656000 623.6524 1931.7591 1817.8183 113.2878 -213090.0720 18241.2236 0.0000 0.0000 34672.5312 -155689.7996 300.1628 -190362.3308 -155595.4096 299.1754 169.0369 200.0902 560842.2124 2.4848 2.4835 LDB: ============= START OF LOAD BALANCING ============== 20172.4 LDB: ============== END OF LOAD BALANCING =============== 20172.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20172.4 LDB: ============= START OF LOAD BALANCING ============== 20172.7 LDB: Largest compute 5785 load 0.019797 is 16.5% of average load 0.120095 LDB: Average compute 0.001359 is 1.1% of average load 0.120095 LDB: TIME 20172.7 LOAD: AVG 0.120095 MAX 0.1679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 20172.7 LOAD: AVG 0.120095 MAX 0.1679 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 20172.7 LOAD: AVG 0.120095 MAX 0.1679 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: ============== END OF LOAD BALANCING =============== 20172.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20172.7 PRESSURE: 7657000 276.536 -70.0533 -31.2126 -70.0532 -27.3772 -1.29991 -31.213 -1.3009 35.5343 GPRESSURE: 7657000 318.589 -1.67898 -74.0663 -119.532 15.5241 88.8377 -0.493958 47.0181 41.4086 PRESSAVG: 7657000 13.1114 -5.00783 -10.0815 -5.00782 -15.0121 9.7363 -10.0815 9.73631 16.7454 GPRESSAVG: 7657000 12.8654 -4.55242 -10.3219 -5.37905 -14.7471 9.18702 -9.70853 10.0477 16.6831 TIMING: 7657000 CPU: 20171, 0.0025729/step Wall: 20171, 0.0025729/step, 1.67453 hours remaining, 211.535156 MB of memory in use. ENERGY: 7657000 656.9886 1943.8939 1868.3232 99.3825 -213081.3525 18260.0091 0.0000 0.0000 34702.9731 -155549.7821 300.4263 -190252.7552 -155456.4625 299.4165 94.8976 125.1738 561201.7899 4.9483 4.9338 PRESSURE: 7658000 57.3089 -72.7292 -131.545 -72.7293 73.5808 2.14431 -131.546 2.14545 -91.3005 GPRESSURE: 7658000 97.3688 -66.4334 -99.2502 -59.3524 81.8234 33.2764 -163.039 -106.032 -56.4723 PRESSAVG: 7658000 7.29384 15.9076 -32.4056 15.9075 13.1124 17.1099 -32.4055 17.1098 -10.6588 GPRESSAVG: 7658000 7.43777 15.4297 -32.2604 15.7758 12.8137 17.4031 -32.8943 16.5056 -10.8212 TIMING: 7658000 CPU: 20173.6, 0.0025683/step Wall: 20173.6, 0.0025683/step, 1.67082 hours remaining, 211.601562 MB of memory in use. ENERGY: 7658000 638.1053 1919.2071 1836.1127 102.7035 -212734.1257 18175.5799 0.0000 0.0000 34565.6103 -155496.8069 299.2371 -190062.4172 -155402.3370 299.3632 13.1964 40.9066 562720.6128 3.2492 3.1434 PRESSURE: 7659000 -104.406 -57.2226 -52.391 -57.2223 -223.955 -60.1145 -52.3905 -60.1142 -149.532 GPRESSURE: 7659000 -142.529 -30.9756 -120.072 35.9583 -77.6913 -43.1722 5.4284 -73.8355 -162.518 PRESSAVG: 7659000 24.1322 12.4541 16.1294 12.4541 -4.40499 10.7224 16.1294 10.7224 -26.9049 GPRESSAVG: 7659000 24.1608 12.734 16.0564 12.5913 -4.28829 11.21 16.4585 10.8185 -27.026 TIMING: 7659000 CPU: 20176.1, 0.00257242/step Wall: 20176.1, 0.00257242/step, 1.67279 hours remaining, 211.601562 MB of memory in use. ENERGY: 7659000 683.6982 1914.8935 1861.0708 109.9285 -212824.8410 17996.6361 0.0000 0.0000 34340.0187 -155918.5952 297.2842 -190258.6139 -155825.0353 299.5459 -159.2980 -127.5794 560475.0711 -2.3926 -2.3845 PRESSURE: 7660000 74.5009 -103.986 -29.278 -103.986 -33.0233 -190.508 -29.2777 -190.507 -149.694 GPRESSURE: 7660000 82.6311 -147.946 28.471 -109.479 11.4331 -144.43 -58.9228 -222.096 -108.808 PRESSAVG: 7660000 -0.399384 -17.5799 8.39092 -17.5799 24.1664 6.02665 8.3909 6.02671 -26.8138 GPRESSAVG: 7660000 -0.388014 -17.7454 8.24351 -18.1153 24.3435 5.53139 8.44096 6.65898 -26.9265 TIMING: 7660000 CPU: 20178.7, 0.00256044/step Wall: 20178.7, 0.00256044/step, 1.66429 hours remaining, 211.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7660000 692.0803 1885.5795 1834.2736 126.5400 -212901.7623 18075.3252 0.0000 0.0000 34538.5731 -155749.3906 299.0031 -190287.9636 -155663.9051 298.3541 -36.0720 -4.9147 563027.5520 -1.0156 -0.9903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7660000 WRITING COORDINATES TO RESTART FILE AT STEP 7660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20182.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20182.8 LDB: =============== DONE WITH MIGRATION ================ 20182.8 LDB: ============= START OF LOAD BALANCING ============== 20183.1 LDB: Largest compute 5785 load 0.021050 is 17.5% of average load 0.120070 LDB: Average compute 0.001369 is 1.1% of average load 0.120070 LDB: TIME 20183.1 LOAD: AVG 0.12007 MAX 0.166611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.086 MB LDB: TIME 20183.1 LOAD: AVG 0.12007 MAX 0.166611 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.219 MB LDB: TIME 20183.1 LOAD: AVG 0.12007 MAX 0.166611 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.219 MB LDB: ============== END OF LOAD BALANCING =============== 20183.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20183.1 PRESSURE: 7661000 139.373 217.561 -143.24 217.561 -74.8831 142.355 -143.24 142.355 -188.099 GPRESSURE: 7661000 137.562 196.081 -222.643 221.434 -21.2998 165.799 -182.259 96.5242 -138.62 PRESSAVG: 7661000 13.0666 -4.61421 -23.0759 -4.61425 23.9305 32.5989 -23.0759 32.5989 -33.1122 GPRESSAVG: 7661000 13.0468 -4.44674 -23.1229 -4.31271 23.571 32.647 -23.0793 32.5137 -32.7254 TIMING: 7661000 CPU: 20181.4, 0.00265106/step Wall: 20181.4, 0.00265106/step, 1.72245 hours remaining, 211.406250 MB of memory in use. ENERGY: 7661000 614.1785 1871.4961 1841.5518 101.1815 -213165.8903 18322.3618 0.0000 0.0000 34794.3511 -155620.7694 301.2174 -190415.1205 -155529.2789 299.3086 -41.2030 -7.4526 562243.4236 1.2950 1.2975 PRESSURE: 7662000 -153.435 -386.84 75.4833 -386.84 53.8728 -160.192 75.4837 -160.191 -155.012 GPRESSURE: 7662000 -97.8896 -295.547 61.7959 -395.994 39.4057 -193.2 16.574 -116.567 -93.0175 PRESSAVG: 7662000 -27.191 -9.61304 5.24198 -9.61306 -1.07516 -21.1141 5.24197 -21.114 26.0406 GPRESSAVG: 7662000 -27.2302 -9.74781 5.5647 -9.62593 -0.66297 -20.6686 5.05064 -21.4267 25.7535 TIMING: 7662000 CPU: 20183.9, 0.00256741/step Wall: 20183.9, 0.00256741/step, 1.66739 hours remaining, 211.406250 MB of memory in use. ENERGY: 7662000 658.4105 1889.8206 1830.5139 120.5816 -212973.0415 18095.1511 0.0000 0.0000 34466.2973 -155912.2664 298.3774 -190378.5637 -155819.1185 299.0820 -84.8580 -50.5005 561742.9922 -0.7418 -0.7132 PRESSURE: 7663000 -8.83628 -76.3262 -134.898 -76.3267 249.648 73.1683 -134.897 73.1688 -56.3972 GPRESSURE: 7663000 28.2648 -37.0356 -121.846 -56.742 249.009 29.3717 -148.542 70.4528 20.1842 PRESSAVG: 7663000 1.56771 -16.5065 -19.8591 -16.5064 -7.70635 -24.7358 -19.8591 -24.7358 13.6057 GPRESSAVG: 7663000 1.32073 -16.7279 -19.5762 -16.3376 -7.88058 -25.2536 -20.0665 -24.363 13.8744 TIMING: 7663000 CPU: 20186.5, 0.00258625/step Wall: 20186.5, 0.00258625/step, 1.67891 hours remaining, 211.406250 MB of memory in use. ENERGY: 7663000 659.5011 1940.0536 1836.8449 110.3042 -213140.2022 18136.6166 0.0000 0.0000 34914.1475 -155542.7343 302.2545 -190456.8818 -155445.3687 299.4032 61.4717 99.1527 559838.0879 2.4890 2.4382 PRESSURE: 7664000 274.238 25.4828 65.4354 25.4823 -89.8908 161.372 65.4353 161.371 47.6063 GPRESSURE: 7664000 308.754 117.411 40.6256 40.0761 -31.4465 137.05 22.0054 196.618 61.4943 PRESSAVG: 7664000 -1.11979 10.8114 6.87534 10.8114 5.78948 -19.3351 6.87534 -19.3351 -15.3942 GPRESSAVG: 7664000 -0.678216 11.2467 6.82896 10.4844 5.76097 -19.579 6.69447 -19.4543 -15.682 TIMING: 7664000 CPU: 20189.1, 0.00256137/step Wall: 20189.1, 0.00256137/step, 1.66205 hours remaining, 211.406250 MB of memory in use. ENERGY: 7664000 643.6735 1927.6085 1836.9386 94.2067 -213185.5120 18183.0461 0.0000 0.0000 34523.3567 -155976.6818 298.8714 -190500.0386 -155878.3787 299.2859 77.3179 112.9338 560531.1167 -3.5748 -3.5331 LDB: ============= START OF LOAD BALANCING ============== 20193.1 LDB: ============== END OF LOAD BALANCING =============== 20193.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20193.1 LDB: ============= START OF LOAD BALANCING ============== 20193.3 LDB: Largest compute 5784 load 0.022102 is 18.4% of average load 0.120095 LDB: Average compute 0.001368 is 1.1% of average load 0.120095 LDB: TIME 20193.4 LOAD: AVG 0.120095 MAX 0.164959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.148 MB LDB: TIME 20193.4 LOAD: AVG 0.120095 MAX 0.164959 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.148 MB LDB: TIME 20193.4 LOAD: AVG 0.120095 MAX 0.164959 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20193.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20193.4 PRESSURE: 7665000 -59.888 30.1281 -43.1796 30.1269 146.676 94.1131 -43.179 94.1126 36.4917 GPRESSURE: 7665000 -32.781 -63.005 -32.3557 51.9373 181.206 114.475 1.97616 87.7594 81.2914 PRESSAVG: 7665000 15.4238 -9.09019 8.26448 -9.0902 -0.677003 -26.239 8.26448 -26.239 -7.87987 GPRESSAVG: 7665000 15.1433 -9.40069 8.18401 -8.47 -0.91847 -25.9764 8.39993 -26.338 -7.40499 TIMING: 7665000 CPU: 20191.6, 0.00257545/step Wall: 20191.6, 0.00257545/step, 1.67047 hours remaining, 209.863281 MB of memory in use. ENERGY: 7665000 652.3240 1848.6774 1839.9534 111.7794 -213707.3753 18482.5995 0.0000 0.0000 34376.7828 -156395.2588 297.6024 -190772.0415 -156303.5381 297.5713 41.0932 76.5722 563243.6425 2.2890 2.2733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7665000 WRITING COORDINATES TO RESTART FILE AT STEP 7665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7666000 124.181 -215.64 -51.5596 -215.64 -99.5014 -115.945 -51.5584 -115.945 -38.2691 GPRESSURE: 7666000 146.756 -177.624 31.9081 -192.539 -72.3052 -36.8496 -87.2731 -155.244 7.29235 PRESSAVG: 7666000 2.54335 19.5601 15.1945 19.5601 4.81109 -17.2275 15.1945 -17.2275 -11.1433 GPRESSAVG: 7666000 2.809 19.7323 15.036 18.6373 4.77643 -17.0296 15.6357 -17.0723 -11.4669 TIMING: 7666000 CPU: 20194.2, 0.00258032/step Wall: 20194.2, 0.00258032/step, 1.67291 hours remaining, 209.898438 MB of memory in use. ENERGY: 7666000 634.7957 1919.9697 1847.8714 118.2569 -213162.6035 18267.2968 0.0000 0.0000 34419.4010 -155955.0120 297.9714 -190374.4130 -155868.2584 297.4839 -4.5300 27.2476 562011.2849 -1.2630 -1.2938 PRESSURE: 7667000 -14.2596 -84.9454 -42.9117 -84.9459 132.397 -126.9 -42.9127 -126.899 67.4129 GPRESSURE: 7667000 40.7446 -64.8845 -66.8679 -103.349 145.464 -95.4451 -77.6531 -152.088 107.003 PRESSAVG: 7667000 -26.551 13.872 8.7707 13.872 11.951 -25.0397 8.77068 -25.0398 4.21731 GPRESSAVG: 7667000 -26.403 13.5135 9.126 14.5758 12.1094 -24.8213 8.11538 -25.3243 4.12462 TIMING: 7667000 CPU: 20196.8, 0.00256364/step Wall: 20196.8, 0.00256364/step, 1.66138 hours remaining, 209.898438 MB of memory in use. ENERGY: 7667000 623.9869 1880.3330 1824.4699 102.7412 -213062.1381 18317.6738 0.0000 0.0000 34211.9182 -156101.0151 296.1752 -190312.9333 -156005.1093 298.6447 61.8500 97.7371 561451.2421 -3.4609 -3.3896 PRESSURE: 7668000 180.832 24.6513 41.4285 24.6508 90.9137 106.221 41.4293 106.219 7.7525 GPRESSURE: 7668000 276.116 -9.93163 48.9767 86.4965 49.2806 151.965 41.3954 58.4173 37.2376 PRESSAVG: 7668000 -7.98872 -7.99203 41.9992 -7.99204 -2.85878 2.93111 41.9993 2.9311 14.5811 GPRESSAVG: 7668000 -7.91072 -7.95612 42.0318 -8.18555 -2.9446 2.97084 42.5065 2.86992 14.5769 TIMING: 7668000 CPU: 20199.4, 0.00257152/step Wall: 20199.4, 0.00257152/step, 1.66577 hours remaining, 210.101562 MB of memory in use. ENERGY: 7668000 638.8936 1925.2718 1861.4027 107.0340 -213339.8807 18418.1944 0.0000 0.0000 34472.9103 -155916.1740 298.4346 -190389.0843 -155823.5026 297.9887 93.1661 120.8781 561047.2044 1.2445 1.2405 LDB: ============= START OF LOAD BALANCING ============== 20203.4 LDB: ============== END OF LOAD BALANCING =============== 20203.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20203.4 LDB: ============= START OF LOAD BALANCING ============== 20203.6 LDB: Largest compute 5784 load 0.020838 is 17.4% of average load 0.120100 LDB: Average compute 0.001366 is 1.1% of average load 0.120100 LDB: TIME 20203.6 LOAD: AVG 0.1201 MAX 0.169249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.406 MB LDB: TIME 20203.6 LOAD: AVG 0.1201 MAX 0.169249 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: TIME 20203.6 LOAD: AVG 0.1201 MAX 0.169249 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20203.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20203.6 PRESSURE: 7669000 -108.743 -208.329 -123.871 -208.329 175.03 -111.747 -123.872 -111.745 -15.4963 GPRESSURE: 7669000 -32.4078 -172.893 -167.825 -287.085 167.679 -111.346 -133.035 -176.282 7.74841 PRESSAVG: 7669000 -14.5469 -1.01567 2.00832 -1.01566 15.6004 -9.3532 2.00833 -9.3532 4.02685 GPRESSAVG: 7669000 -14.5966 -0.577236 1.65466 -1.3635 15.8765 -9.89553 1.8631 -9.26698 4.09422 TIMING: 7669000 CPU: 20201.9, 0.00258214/step Wall: 20201.9, 0.00258214/step, 1.67193 hours remaining, 211.277344 MB of memory in use. ENERGY: 7669000 652.3522 1945.9366 1840.4589 95.2483 -213074.3486 18255.6064 0.0000 0.0000 34261.3735 -156023.3729 296.6033 -190284.7463 -155932.4325 298.5404 16.9302 47.6732 561609.9036 1.6935 1.7914 PRESSURE: 7670000 78.1156 -134.327 -238.395 -134.329 241.649 -76.1335 -238.394 -76.1352 -187.435 GPRESSURE: 7670000 149.53 -163.873 -232.403 -84.5885 245.724 -35.6116 -182.769 -58.018 -146.994 PRESSAVG: 7670000 -8.74826 -19.58 0.439891 -19.58 -10.0201 -36.1703 0.439896 -36.1703 16.7287 GPRESSAVG: 7670000 -8.93738 -19.7772 0.487183 -19.5798 -9.97519 -36.1091 0.67571 -36.521 16.9249 TIMING: 7670000 CPU: 20204.5, 0.00256443/step Wall: 20204.5, 0.00256443/step, 1.65976 hours remaining, 211.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7670000 632.0940 1936.4991 1827.4127 103.8110 -213348.3265 18385.1392 0.0000 0.0000 34561.3891 -155901.9815 299.2006 -190463.3705 -155819.6983 298.8000 44.1099 82.7534 561236.4316 -0.6799 -0.6626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7670000 WRITING COORDINATES TO RESTART FILE AT STEP 7670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7671000 21.3096 105.658 -53.0707 105.658 58.458 138.569 -53.0706 138.571 -27.4482 GPRESSURE: 7671000 53.2422 97.293 -153.565 88.2115 81.364 175.73 -42.3265 139.294 10.1266 PRESSAVG: 7671000 0.0901855 16.2935 -14.8199 16.2935 -9.61938 9.18636 -14.8199 9.18635 31.1087 GPRESSAVG: 7671000 0.196414 16.2848 -14.6794 16.575 -9.71944 9.0851 -14.7511 9.53549 31.0855 TIMING: 7671000 CPU: 20207.1, 0.00257924/step Wall: 20207.1, 0.00257924/step, 1.66862 hours remaining, 211.277344 MB of memory in use. ENERGY: 7671000 658.7336 1898.4272 1842.5095 101.9255 -213234.4668 18221.5486 0.0000 0.0000 34807.9225 -155703.3998 301.3349 -190511.3223 -155606.3954 299.5543 17.4398 48.2443 561283.3677 7.1932 7.1875 PRESSURE: 7672000 -99.6726 -85.3961 40.693 -85.3969 61.9141 -96.2267 40.6921 -96.2269 -349.717 GPRESSURE: 7672000 -32.1407 -21.2659 45.5931 -69.6456 45.8185 -28.0831 111.258 -126.199 -300.698 PRESSAVG: 7672000 10.1624 6.51965 -8.1692 6.51966 -13.2417 -20.971 -8.16917 -20.971 -16.9671 GPRESSAVG: 7672000 10.021 6.52272 -8.40617 6.42683 -12.9442 -20.5925 -8.11309 -21.4577 -17.1617 TIMING: 7672000 CPU: 20209.7, 0.00259698/step Wall: 20209.7, 0.00259698/step, 1.67938 hours remaining, 211.277344 MB of memory in use. ENERGY: 7672000 651.2228 1932.9873 1869.9105 109.0794 -212882.3582 17937.1185 0.0000 0.0000 34588.9067 -155793.1331 299.4388 -190382.0397 -155701.1343 299.0987 -129.1586 -95.6735 561563.2055 -6.6821 -6.6950 LDB: ============= START OF LOAD BALANCING ============== 20213.7 LDB: ============== END OF LOAD BALANCING =============== 20213.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20213.7 LDB: ============= START OF LOAD BALANCING ============== 20214 LDB: Largest compute 5796 load 0.022563 is 18.8% of average load 0.120072 LDB: Average compute 0.001371 is 1.1% of average load 0.120072 LDB: TIME 20214 LOAD: AVG 0.120072 MAX 0.168049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 20214 LOAD: AVG 0.120072 MAX 0.168049 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 20214 LOAD: AVG 0.120072 MAX 0.168049 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20214 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20214 PRESSURE: 7673000 99.9341 248.199 134.091 248.198 45.0569 -19.5561 134.09 -19.5549 -101.247 GPRESSURE: 7673000 163.23 246.585 246.813 156.6 60.6588 -36.2759 54.4904 -80.7738 -76.1735 PRESSAVG: 7673000 48.6979 10.2074 37.2157 10.2074 -20.2876 -11.8533 37.2157 -11.8533 -14.324 GPRESSAVG: 7673000 48.9186 10.1569 37.173 10.0488 -20.5145 -11.6358 37.2028 -12.1041 -14.1277 TIMING: 7673000 CPU: 20212.3, 0.00260549/step Wall: 20212.3, 0.00260549/step, 1.68416 hours remaining, 211.339844 MB of memory in use. ENERGY: 7673000 623.0827 1903.0209 1844.2008 105.1744 -213210.2626 18204.5066 0.0000 0.0000 34454.6953 -156075.5819 298.2769 -190530.2772 -155975.8350 298.3407 14.5814 49.2385 561349.3994 4.6955 4.7588 PRESSURE: 7674000 85.562 -102.216 -82.1838 -102.216 288.59 -86.686 -82.1836 -86.687 180.081 GPRESSURE: 7674000 59.5018 -95.2249 -13.4875 -127.933 363.667 -97.7315 -61.5793 -75.6071 224.159 PRESSAVG: 7674000 21.6606 13.8261 -2.6153 13.8262 6.9822 14.2309 -2.61528 14.2309 -30.6402 GPRESSAVG: 7674000 21.6931 13.9901 -2.48975 13.7363 6.86746 14.0674 -2.51247 14.8418 -30.3638 TIMING: 7674000 CPU: 20214.9, 0.00256854/step Wall: 20214.9, 0.00256854/step, 1.65956 hours remaining, 211.339844 MB of memory in use. ENERGY: 7674000 624.1953 1964.3171 1827.7465 114.7884 -213627.3343 18501.5852 0.0000 0.0000 34443.9317 -156150.7701 298.1838 -190594.7018 -156059.0196 297.9794 184.7441 215.7758 560402.2606 -0.6658 -0.6011 PRESSURE: 7675000 129.541 205.351 -13.3192 205.351 117.172 36.4731 -13.3183 36.4744 -446.965 GPRESSURE: 7675000 92.0307 109.532 -86.9938 214.834 208.352 5.42926 16.5058 -13.2033 -410.219 PRESSAVG: 7675000 6.67674 8.36729 2.40537 8.36736 -1.7662 -4.554 2.40538 -4.55404 -14.7853 GPRESSAVG: 7675000 6.67317 8.00229 2.30635 8.59566 -1.28196 -4.51867 1.85498 -4.70665 -15.0276 TIMING: 7675000 CPU: 20217.4, 0.00255976/step Wall: 20217.4, 0.00255976/step, 1.65318 hours remaining, 211.339844 MB of memory in use. ENERGY: 7675000 639.3834 1892.1005 1844.8662 107.4967 -213165.4117 18192.7512 0.0000 0.0000 34321.8872 -156166.9264 297.1272 -190488.8137 -156073.8938 298.4335 -66.7507 -36.6120 560802.6724 -3.2916 -3.2121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7675000 WRITING COORDINATES TO RESTART FILE AT STEP 7675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7676000 -191.75 225.562 -36.7577 225.562 -301.023 -193.586 -36.7575 -193.584 -256.754 GPRESSURE: 7676000 -173.226 202.155 -56.4982 279.965 -236.227 -196.558 18.1272 -179.468 -241.994 PRESSAVG: 7676000 -29.8821 -2.78737 19.4809 -2.78737 2.21641 10.4304 19.4808 10.4304 36.0801 GPRESSAVG: 7676000 -29.9516 -2.70978 19.3721 -2.5767 2.01739 9.94881 19.8238 10.4852 36.1572 TIMING: 7676000 CPU: 20220.1, 0.00272872/step Wall: 20220.1, 0.00272872/step, 1.76154 hours remaining, 211.339844 MB of memory in use. ENERGY: 7676000 621.5537 1874.5095 1844.3371 105.4756 -212502.3704 17816.0999 0.0000 0.0000 34773.7838 -155466.6107 301.0393 -190240.3945 -155373.9619 299.0684 -249.8421 -217.1491 563067.1594 2.8048 2.7410 LDB: ============= START OF LOAD BALANCING ============== 20224.2 LDB: ============== END OF LOAD BALANCING =============== 20224.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20224.2 LDB: ============= START OF LOAD BALANCING ============== 20224.4 LDB: Largest compute 5796 load 0.022183 is 18.5% of average load 0.120068 LDB: Average compute 0.001366 is 1.1% of average load 0.120068 LDB: TIME 20224.4 LOAD: AVG 0.120068 MAX 0.166002 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 20224.4 LOAD: AVG 0.120068 MAX 0.166002 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: TIME 20224.4 LOAD: AVG 0.120068 MAX 0.166002 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20224.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20224.4 PRESSURE: 7677000 -174.509 104.373 -69.7564 104.373 -103.796 -42.9041 -69.7553 -42.9046 -62.4779 GPRESSURE: 7677000 -180.633 138.805 -20.0175 130.228 -16.4784 -17.8372 -114.462 -29.1879 -33.7457 PRESSAVG: 7677000 -23.3927 10.5118 0.548746 10.5119 0.841561 46.5707 0.54875 46.5707 40.8845 GPRESSAVG: 7677000 -23.3673 10.3458 0.695897 10.4101 0.874191 47.0948 0.635946 46.6247 41.0378 TIMING: 7677000 CPU: 20222.7, 0.00257877/step Wall: 20222.7, 0.00257877/step, 1.66402 hours remaining, 211.441406 MB of memory in use. ENERGY: 7677000 596.8392 1864.6341 1843.3304 114.4198 -212294.1923 17961.9275 0.0000 0.0000 34267.9275 -155645.1138 296.6601 -189913.0412 -155552.3625 299.7224 -113.5944 -76.9524 562901.5955 6.1111 6.1815 PRESSURE: 7678000 125.668 4.50291 11.2106 4.50255 206.321 -87.2452 11.2105 -87.2456 417.871 GPRESSURE: 7678000 147.271 -70.0707 139.645 100.513 282.81 -88.2004 -13.137 -98.5572 427.972 PRESSAVG: 7678000 20.9547 14.4205 -24.8718 14.4205 -1.18207 -0.583511 -24.8718 -0.583495 3.80946 GPRESSAVG: 7678000 21.0829 14.9005 -25.2034 13.9536 -1.21574 -0.395474 -24.8103 -0.95943 3.83174 TIMING: 7678000 CPU: 20225.3, 0.00256/step Wall: 20225.3, 0.00256/step, 1.6512 hours remaining, 211.644531 MB of memory in use. ENERGY: 7678000 617.7478 1841.5932 1841.7890 106.3139 -213593.0615 18723.7211 0.0000 0.0000 34610.3060 -155851.5906 299.6241 -190461.8966 -155760.4670 298.7845 249.9532 286.0175 562333.1629 7.8607 7.8996 PRESSURE: 7679000 99.6952 -6.12587 -102.909 -6.12735 -186.22 61.1996 -102.909 61.2012 -22.789 GPRESSURE: 7679000 145.026 -100.922 -130.195 -15.4353 -130.165 41.4864 -105.711 106.906 -38.95 PRESSAVG: 7679000 -24.6515 -27.3523 -47.1993 -27.3523 4.10525 15.4771 -47.1994 15.4771 10.8544 GPRESSAVG: 7679000 -24.7473 -27.5447 -47.1942 -27.1 4.30099 15.2728 -47.4534 15.7211 10.8157 TIMING: 7679000 CPU: 20227.8, 0.00256031/step Wall: 20227.8, 0.00256031/step, 1.65069 hours remaining, 211.656250 MB of memory in use. ENERGY: 7679000 640.3187 1933.8780 1832.9565 94.2263 -212962.7130 17924.4845 0.0000 0.0000 34564.0258 -155972.8233 299.2234 -190536.8491 -155880.5659 298.4676 -36.4380 -8.0297 560153.1612 -3.2306 -3.2102 PRESSURE: 7680000 89.3759 -124.255 -180.828 -124.257 93.2649 -1.92542 -180.827 -1.92528 83.9169 GPRESSURE: 7680000 114.242 -109.625 -163.041 -138.103 172.575 18.9488 -182.289 66.2967 88.6072 PRESSAVG: 7680000 29.5997 13.5495 -19.9501 13.5495 -2.91583 10.5773 -19.9501 10.5773 -12.1328 GPRESSAVG: 7680000 29.6206 13.3513 -19.4827 14.0227 -3.17712 10.1824 -20.3141 10.6006 -11.8978 TIMING: 7680000 CPU: 20230.4, 0.00256323/step Wall: 20230.4, 0.00256323/step, 1.65186 hours remaining, 211.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7680000 608.1549 1890.2936 1850.3220 106.7963 -213805.1213 18517.0629 0.0000 0.0000 34646.0635 -156186.4282 299.9336 -190832.4917 -156088.4116 298.6071 88.8526 125.1412 561051.7066 4.8504 4.8486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7680000 WRITING COORDINATES TO RESTART FILE AT STEP 7680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20234.5 LDB: ============== END OF LOAD BALANCING =============== 20234.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20234.5 LDB: ============= START OF LOAD BALANCING ============== 20234.7 LDB: Largest compute 5785 load 0.020812 is 17.4% of average load 0.119947 LDB: Average compute 0.001361 is 1.1% of average load 0.119947 LDB: TIME 20234.7 LOAD: AVG 0.119947 MAX 0.166167 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.965 MB LDB: TIME 20234.7 LOAD: AVG 0.119947 MAX 0.166167 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: TIME 20234.7 LOAD: AVG 0.119947 MAX 0.166167 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: ============== END OF LOAD BALANCING =============== 20234.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20234.7 PRESSURE: 7681000 -59.4838 -7.09568 12.5694 -7.09694 -326.967 -176.688 12.5683 -176.69 -84.0571 GPRESSURE: 7681000 -65.6027 50.8645 29.2629 -40.6178 -293.279 -168.305 -86.9228 -105.702 -15.1763 PRESSAVG: 7681000 55.5471 5.30057 5.99281 5.30056 -12.2604 -13.767 5.99281 -13.7669 -43.5113 GPRESSAVG: 7681000 55.65 5.74284 6.17754 5.45679 -12.143 -14.125 5.94363 -13.2594 -43.6258 TIMING: 7681000 CPU: 20233, 0.00260162/step Wall: 20233, 0.00260162/step, 1.67587 hours remaining, 210.066406 MB of memory in use. ENERGY: 7681000 624.5985 1844.2363 1839.6055 105.3064 -213254.5447 18194.4048 0.0000 0.0000 34392.9814 -156253.4117 297.7427 -190646.3931 -156158.0151 298.0311 -156.8358 -124.6862 561730.3980 -0.0748 -0.0396 PRESSURE: 7682000 80.7956 -80.5688 100.121 -80.5692 80.1884 -86.0202 100.121 -86.0214 -137.157 GPRESSURE: 7682000 60.7604 -102.061 115.319 -97.4413 196.908 -57.0035 83.5648 -51.0931 -143.025 PRESSAVG: 7682000 5.54555 7.13949 10.2067 7.13948 -15.5906 -22.5023 10.2067 -22.5023 13.797 GPRESSAVG: 7682000 5.38065 6.92134 10.4538 6.85794 -15.3626 -22.1811 10.2866 -22.8054 13.9558 TIMING: 7682000 CPU: 20235.6, 0.00258631/step Wall: 20235.6, 0.00258631/step, 1.66529 hours remaining, 210.269531 MB of memory in use. ENERGY: 7682000 684.6435 1892.0528 1850.0088 116.6577 -213025.1005 18251.9667 0.0000 0.0000 34365.9250 -155863.8460 297.5085 -190229.7710 -155765.1856 298.6157 7.9425 38.2145 562677.2890 1.2506 1.3246 PRESSURE: 7683000 -209.246 -112.542 -15.7392 -112.541 -282.207 -143.684 -15.7398 -143.683 -131.391 GPRESSURE: 7683000 -165.463 -182.623 43.3929 -21.7232 -272.76 -80.4426 -37.4136 -169.857 -94.2634 PRESSAVG: 7683000 -28.6558 10.3922 -16.6239 10.3922 33.7364 -15.7148 -16.6239 -15.7147 -11.2478 GPRESSAVG: 7683000 -28.6223 10.3259 -16.8359 10.5213 33.7967 -15.9106 -16.8633 -15.8451 -11.2756 TIMING: 7683000 CPU: 20238.2, 0.00259117/step Wall: 20238.2, 0.00259117/step, 1.6677 hours remaining, 210.375000 MB of memory in use. ENERGY: 7683000 645.6332 1878.2025 1857.3352 111.9644 -212572.8888 17874.0017 0.0000 0.0000 34356.0879 -155849.6639 297.4233 -190205.7518 -155754.9500 298.5034 -207.6146 -177.4954 561992.7731 -2.0558 -2.0338 PRESSURE: 7684000 240.785 58.5126 148.726 58.513 124.415 60.3014 148.726 60.301 -6.25629 GPRESSURE: 7684000 261.476 -12.0123 157.453 76.7338 207.52 134.757 122.654 15.2067 -7.21029 PRESSAVG: 7684000 -0.234211 17.1326 42.2482 17.1326 7.30162 -16.065 42.2482 -16.065 6.65608 GPRESSAVG: 7684000 -0.27973 17.5048 42.0577 17.2024 7.5486 -15.8158 42.6152 -15.921 6.56255 TIMING: 7684000 CPU: 20240.8, 0.00256925/step Wall: 20240.8, 0.00256925/step, 1.65289 hours remaining, 210.375000 MB of memory in use. ENERGY: 7684000 634.9461 1913.6329 1872.0011 110.8455 -213306.2535 18259.7535 0.0000 0.0000 34751.1383 -155763.9361 300.8433 -190515.0745 -155670.3026 299.0279 119.6476 153.9286 561700.4764 4.5745 4.6105 LDB: ============= START OF LOAD BALANCING ============== 20244.8 LDB: ============== END OF LOAD BALANCING =============== 20244.8 LDB: =============== DONE WITH MIGRATION ================ 20244.8 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20245 LDB: Largest compute 5784 load 0.021645 is 18.0% of average load 0.120024 LDB: Average compute 0.001372 is 1.1% of average load 0.120024 LDB: TIME 20245 LOAD: AVG 0.120024 MAX 0.164985 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 20245 LOAD: AVG 0.120024 MAX 0.164985 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: TIME 20245 LOAD: AVG 0.120024 MAX 0.164985 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20245 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20245 PRESSURE: 7685000 -81.8168 -18.3974 -93.4143 -18.397 77.2247 -108.55 -93.4149 -108.551 -110.727 GPRESSURE: 7685000 -103.386 17.9276 -142.294 -131.549 114.722 -25.126 -77.6644 -87.6089 -18.5575 PRESSAVG: 7685000 38.6475 5.9259 -1.47361 5.92589 -30.4397 -1.34397 -1.47363 -1.34395 8.2722 GPRESSAVG: 7685000 38.852 5.70122 -1.43184 5.77368 -30.686 -1.65279 -1.17758 -1.12041 8.26208 TIMING: 7685000 CPU: 20243.3, 0.00257351/step Wall: 20243.3, 0.00257351/step, 1.65491 hours remaining, 210.835938 MB of memory in use. ENERGY: 7685000 652.1829 1895.7649 1863.6619 96.2819 -212774.8159 18089.7289 0.0000 0.0000 34884.1384 -155293.0570 301.9947 -190177.1954 -155192.7773 299.7442 -38.4398 -2.4072 562022.2515 5.4933 5.4760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7685000 WRITING COORDINATES TO RESTART FILE AT STEP 7685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7686000 87.5562 -86.9716 -16.165 -86.9707 71.1009 117.471 -16.1651 117.469 -132.344 GPRESSURE: 7686000 121.455 11.9481 11.4411 -188.213 98.3769 210.074 -39.3764 51.8462 -78.4614 PRESSAVG: 7686000 8.10063 -4.41153 6.17748 -4.41153 -41.8009 -22.6592 6.17748 -22.6591 15.6227 GPRESSAVG: 7686000 7.84938 -3.83473 6.22184 -3.87343 -41.7324 -22.1957 5.90329 -23.0904 15.7438 TIMING: 7686000 CPU: 20245.9, 0.00257834/step Wall: 20245.9, 0.00257834/step, 1.6573 hours remaining, 210.835938 MB of memory in use. ENERGY: 7686000 636.7114 1863.1522 1843.7194 121.4065 -213001.1811 18302.9712 0.0000 0.0000 34722.3179 -155510.9024 300.5938 -190233.2203 -155418.0556 299.6511 8.7709 47.1235 562097.3120 -6.0258 -6.0464 PRESSURE: 7687000 -157.335 69.553 -36.6292 69.5533 -182.359 24.5265 -36.6287 24.5256 -125.395 GPRESSURE: 7687000 -119.386 53.5379 63.4094 -3.53938 -122.907 2.83811 16.215 84.8525 -123.003 PRESSAVG: 7687000 13.634 -7.12518 19.5958 -7.12525 -16.2266 16.3433 19.5958 16.3433 -6.81691 GPRESSAVG: 7687000 13.792 -7.20068 19.7777 -7.90005 -16.3935 15.6683 19.7546 16.6481 -6.4239 TIMING: 7687000 CPU: 20248.5, 0.00256601/step Wall: 20248.5, 0.00256601/step, 1.64866 hours remaining, 210.835938 MB of memory in use. ENERGY: 7687000 646.9038 1902.5431 1853.7641 106.8776 -212409.9148 17830.6070 0.0000 0.0000 34471.5645 -155597.6546 298.4230 -190069.2191 -155502.5073 299.7007 -155.0296 -121.7651 562693.0096 -3.1365 -3.0085 PRESSURE: 7688000 -51.1739 120.04 16.958 120.041 -76.0358 -147.36 16.9579 -147.359 -289.743 GPRESSURE: 7688000 -56.0081 129.655 -14.0881 26.9431 -82.8559 -126.181 -69.2665 -103.536 -182.731 PRESSAVG: 7688000 13.8216 12.7415 -27.0266 12.7415 -27.5424 5.40775 -27.0266 5.40773 -17.3405 GPRESSAVG: 7688000 13.8493 12.5309 -26.9499 13.0548 -27.3995 6.00191 -27.3865 4.75062 -17.6093 TIMING: 7688000 CPU: 20251, 0.00255961/step Wall: 20251, 0.00255961/step, 1.64384 hours remaining, 210.835938 MB of memory in use. ENERGY: 7688000 618.3446 1896.8944 1848.4188 102.1938 -212338.7914 17881.0392 0.0000 0.0000 34631.7335 -155360.1670 299.8096 -189991.9006 -155258.5959 299.6507 -138.9842 -107.1983 563333.6576 -10.3538 -10.3865 LDB: ============= START OF LOAD BALANCING ============== 20255 LDB: ============== END OF LOAD BALANCING =============== 20255.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20255.1 LDB: ============= START OF LOAD BALANCING ============== 20255.3 LDB: Largest compute 5785 load 0.022923 is 19.1% of average load 0.120090 LDB: Average compute 0.001372 is 1.1% of average load 0.120090 LDB: TIME 20255.3 LOAD: AVG 0.12009 MAX 0.165543 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 20255.3 LOAD: AVG 0.12009 MAX 0.165543 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: TIME 20255.3 LOAD: AVG 0.12009 MAX 0.165543 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: ============== END OF LOAD BALANCING =============== 20255.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20255.3 PRESSURE: 7689000 99.9654 133.624 -27.7071 133.623 -11.9816 134.382 -27.7073 134.383 23.6089 GPRESSURE: 7689000 124.729 135.297 82.4923 97.4292 -3.94798 101.241 -46.0461 145.586 80.2587 PRESSAVG: 7689000 1.03797 9.90503 -34.1502 9.90506 9.82331 3.54867 -34.1502 3.54862 -27.6527 GPRESSAVG: 7689000 0.857786 9.89219 -33.9227 9.92072 9.99853 3.53894 -34.172 4.09887 -27.7829 TIMING: 7689000 CPU: 20253.6, 0.00257356/step Wall: 20253.6, 0.00257356/step, 1.65209 hours remaining, 210.636719 MB of memory in use. ENERGY: 7689000 669.8829 1901.6303 1855.5329 111.1894 -212437.7705 18096.1972 0.0000 0.0000 34625.5923 -155177.7455 299.7564 -189803.3378 -155087.3122 300.2440 37.1976 67.0131 564157.3079 -5.5972 -5.6422 PRESSURE: 7690000 -5.82131 85.812 132.413 85.8101 152.939 -55.565 132.414 -55.5658 -272.266 GPRESSURE: 7690000 27.028 130.831 197.727 55.3525 169.347 -58.5357 1.80724 -80.7993 -221.287 PRESSAVG: 7690000 -3.94793 10.742 1.77633 10.742 -15.5465 -21.9042 1.77635 -21.9042 0.278743 GPRESSAVG: 7690000 -3.77224 10.7482 1.47975 10.8057 -15.6319 -21.7911 1.6724 -22.4403 0.469377 TIMING: 7690000 CPU: 20256.2, 0.00255943/step Wall: 20256.2, 0.00255943/step, 1.6423 hours remaining, 210.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7690000 682.8896 1829.5115 1860.7128 106.4909 -213083.4887 18218.2723 0.0000 0.0000 34654.3975 -155731.2140 300.0058 -190385.6116 -155639.8658 299.8686 -41.7161 -8.3038 560535.8921 -6.4052 -6.3116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7690000 WRITING COORDINATES TO RESTART FILE AT STEP 7690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7691000 93.5689 34.6376 -109.4 34.6387 -170.768 16.9591 -109.399 16.9574 -226.943 GPRESSURE: 7691000 114.688 99.1105 -182.552 31.7988 -158.386 84.4084 -27.5749 66.312 -160.569 PRESSAVG: 7691000 11.196 8.09417 -1.74737 8.09419 9.98526 27.5911 -1.74737 27.5912 -17.5082 GPRESSAVG: 7691000 11.0858 7.97121 -1.79366 8.07855 9.90916 27.8651 -1.73049 27.383 -17.4451 TIMING: 7691000 CPU: 20258.8, 0.00264583/step Wall: 20258.8, 0.00264583/step, 1.697 hours remaining, 210.636719 MB of memory in use. ENERGY: 7691000 646.9280 1922.9284 1846.7663 111.1560 -212910.1151 18156.7555 0.0000 0.0000 34532.7381 -155692.8427 298.9526 -190225.5808 -155603.2244 298.8354 -101.3809 -68.0890 562318.5882 1.2243 1.1833 PRESSURE: 7692000 -98.2098 -49.9747 3.20825 -49.9754 57.5189 37.1397 3.20846 37.1397 -102.711 GPRESSURE: 7692000 -81.032 31.9934 -50.7497 -70.9673 90.7951 34.0307 100.948 -9.54448 -57.0114 PRESSAVG: 7692000 -9.39808 -26.4849 38.6441 -26.4849 -8.5201 -19.8461 38.644 -19.8461 -6.9263 GPRESSAVG: 7692000 -9.44346 -26.2372 38.4846 -26.9516 -8.47114 -19.8545 39.2306 -19.1472 -6.92479 TIMING: 7692000 CPU: 20261.4, 0.00256394/step Wall: 20261.4, 0.00256394/step, 1.64377 hours remaining, 210.636719 MB of memory in use. ENERGY: 7692000 672.6838 1911.1650 1831.2297 103.7402 -212653.6788 18022.6380 0.0000 0.0000 34396.7694 -155715.4526 297.7755 -190112.2220 -155616.7854 298.8326 -47.8008 -15.7494 560632.8909 -8.2815 -8.2798 LDB: ============= START OF LOAD BALANCING ============== 20265.4 LDB: ============== END OF LOAD BALANCING =============== 20265.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20265.4 LDB: ============= START OF LOAD BALANCING ============== 20265.7 LDB: Largest compute 5785 load 0.021675 is 18.0% of average load 0.120100 LDB: Average compute 0.001368 is 1.1% of average load 0.120100 LDB: TIME 20265.7 LOAD: AVG 0.1201 MAX 0.168451 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.621 MB LDB: TIME 20265.7 LOAD: AVG 0.1201 MAX 0.168451 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.824 MB LDB: TIME 20265.7 LOAD: AVG 0.1201 MAX 0.168451 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.824 MB LDB: ============== END OF LOAD BALANCING =============== 20265.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20265.7 PRESSURE: 7693000 38.9537 21.1059 -0.883305 21.107 -142.141 -35.5903 -0.882989 -35.5897 -272.948 GPRESSURE: 7693000 63.1833 -55.5503 -56.4981 1.92225 -122.508 -16.3999 6.16867 -6.95477 -231.037 PRESSAVG: 7693000 20.3477 -1.07343 26.9182 -1.07343 -19.017 -9.76281 26.9182 -9.76281 0.975299 GPRESSAVG: 7693000 20.3579 -1.61142 27.4611 -0.177677 -19.3278 -10.3335 26.3132 -9.89076 1.33083 TIMING: 7693000 CPU: 20263.9, 0.00257253/step Wall: 20263.9, 0.00257253/step, 1.64856 hours remaining, 210.730469 MB of memory in use. ENERGY: 7693000 685.4869 1873.7841 1858.6190 109.5267 -212519.0227 17802.7019 0.0000 0.0000 34576.7483 -155612.1557 299.3336 -190188.9041 -155521.9294 299.6502 -125.3786 -96.7870 561498.2462 0.7687 0.7870 PRESSURE: 7694000 -142.811 246.486 -25.0573 246.485 35.2882 22.807 -25.0577 22.8068 -24.8132 GPRESSURE: 7694000 -107.439 194.295 -6.28715 340.122 57.7616 36.6989 1.9709 56.4292 26.6078 PRESSAVG: 7694000 33.4234 11.6373 -0.575058 11.6373 -5.80707 -15.3174 -0.575085 -15.3174 -19.347 GPRESSAVG: 7694000 33.652 11.9925 -0.965965 11.4768 -5.62935 -15.1585 -0.319905 -15.0515 -19.7161 TIMING: 7694000 CPU: 20266.5, 0.00256211/step Wall: 20266.5, 0.00256211/step, 1.64117 hours remaining, 210.730469 MB of memory in use. ENERGY: 7694000 623.2832 1921.0480 1844.0491 106.9582 -212624.8209 18178.0763 0.0000 0.0000 34399.6935 -155551.7126 297.8008 -189951.4061 -155457.2302 299.7072 -44.1120 -7.6900 563593.7409 2.7564 2.7688 PRESSURE: 7695000 -225.272 -169.89 -237.309 -169.89 -281.627 93.3595 -237.31 93.3605 -168.124 GPRESSURE: 7695000 -193.697 -150.553 -194.954 -128.022 -252.206 17.9394 -292.226 157.153 -135.414 PRESSAVG: 7695000 -19.2644 -31.4309 -7.77099 -31.4308 -8.20965 -14.6662 -7.77101 -14.6663 4.95187 GPRESSAVG: 7695000 -19.3609 -31.5664 -7.79931 -30.9742 -8.16358 -14.5118 -7.75302 -15.073 5.0708 TIMING: 7695000 CPU: 20269.1, 0.00256122/step Wall: 20269.1, 0.00256122/step, 1.63989 hours remaining, 210.730469 MB of memory in use. ENERGY: 7695000 648.8108 1948.1996 1829.7990 118.4615 -212225.1170 17631.5712 0.0000 0.0000 34501.3847 -155546.8901 298.6811 -190048.2748 -155448.1952 299.4382 -225.0075 -193.7723 562234.8237 -7.5074 -7.4846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7695000 WRITING COORDINATES TO RESTART FILE AT STEP 7695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7696000 -186.249 63.7225 -67.9878 63.7235 -3.27453 127.505 -67.987 127.503 -14.9076 GPRESSURE: 7696000 -133.262 58.6612 -143.815 134.689 68.7281 112.823 -29.1857 189.888 -48.6943 PRESSAVG: 7696000 12.9745 0.47195 -23.0003 0.471952 5.66079 -30.5115 -23.0002 -30.5114 -1.49806 GPRESSAVG: 7696000 13.1324 0.850375 -22.8374 0.153159 5.66029 -30.1152 -22.8804 -30.7261 -1.6975 TIMING: 7696000 CPU: 20271.6, 0.00257805/step Wall: 20271.6, 0.00257805/step, 1.64995 hours remaining, 210.855469 MB of memory in use. ENERGY: 7696000 633.5891 1880.7577 1824.3829 104.7998 -212572.5539 18073.4587 0.0000 0.0000 34511.5674 -155543.9984 298.7693 -190055.5658 -155443.1516 300.0665 -68.1436 -37.7427 562911.8567 5.7124 5.6984 LDB: ============= START OF LOAD BALANCING ============== 20275.7 LDB: ============== END OF LOAD BALANCING =============== 20275.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20275.7 LDB: ============= START OF LOAD BALANCING ============== 20275.9 LDB: Largest compute 5785 load 0.020528 is 17.1% of average load 0.120042 LDB: Average compute 0.001376 is 1.1% of average load 0.120042 LDB: TIME 20275.9 LOAD: AVG 0.120042 MAX 0.167792 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.023 MB LDB: TIME 20275.9 LOAD: AVG 0.120042 MAX 0.167792 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.023 MB LDB: TIME 20275.9 LOAD: AVG 0.120042 MAX 0.167792 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.023 MB LDB: ============== END OF LOAD BALANCING =============== 20275.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20275.9 PRESSURE: 7697000 183.652 -80.8598 44.4619 -80.8598 24.3282 23.452 44.4614 23.4538 123.806 GPRESSURE: 7697000 238.978 -5.13295 92.9742 -77.8861 55.74 6.80227 -19.7953 119.06 137.51 PRESSAVG: 7697000 11.4892 8.60817 10.3488 8.60814 3.77802 -19.8874 10.3488 -19.8875 -22.4614 GPRESSAVG: 7697000 11.4984 8.50159 10.7404 8.28358 3.89614 -20.2064 9.77609 -20.161 -22.3522 TIMING: 7697000 CPU: 20274.2, 0.00257655/step Wall: 20274.2, 0.00257655/step, 1.64827 hours remaining, 210.593750 MB of memory in use. ENERGY: 7697000 642.4898 1873.0122 1812.6823 111.3733 -212932.4630 18310.7371 0.0000 0.0000 34749.1735 -155432.9948 300.8263 -190182.1682 -155338.7572 299.8980 110.5954 144.0760 562147.3837 -2.3981 -2.3192 PRESSURE: 7698000 55.2972 20.572 -170.369 20.5708 -230.934 -39.1312 -170.369 -39.1292 -67.654 GPRESSURE: 7698000 72.1914 -19.9281 -190.502 28.3534 -196.093 -79.4153 -148.098 -23.1306 -8.64867 PRESSAVG: 7698000 1.75685 -28.3666 -22.4566 -28.3666 22.9965 32.8488 -22.4566 32.8489 -31.9738 GPRESSAVG: 7698000 1.5619 -28.3938 -23.0097 -28.4849 23.0788 32.7381 -22.2616 33.3903 -31.7874 TIMING: 7698000 CPU: 20276.8, 0.00256222/step Wall: 20276.8, 0.00256222/step, 1.6384 hours remaining, 210.593750 MB of memory in use. ENERGY: 7698000 669.4985 1938.1165 1858.0970 111.4022 -212785.0185 18308.9957 0.0000 0.0000 34707.1732 -155191.7354 300.4627 -189898.9087 -155100.9338 300.8128 -81.0969 -44.1835 563344.8085 -2.4068 -2.3822 PRESSURE: 7699000 -128.514 91.7122 0.854313 91.7111 -10.3301 -51.3842 0.853612 -51.3857 -64.0717 GPRESSURE: 7699000 -130.237 6.7414 -1.56482 103.254 55.0244 -61.3206 -15.034 -94.8548 -27.3896 PRESSAVG: 7699000 -9.1204 21.9098 -6.34397 21.9098 38.0076 -17.746 -6.34396 -17.7459 -14.9373 GPRESSAVG: 7699000 -8.99837 21.6203 -5.83959 22.414 38.1195 -17.5688 -6.0903 -18.1266 -15.2491 TIMING: 7699000 CPU: 20279.3, 0.0025544/step Wall: 20279.3, 0.0025544/step, 1.63268 hours remaining, 210.593750 MB of memory in use. ENERGY: 7699000 667.1130 1927.3792 1846.4088 91.3133 -212961.1552 18286.8589 0.0000 0.0000 34662.5289 -155479.5532 300.0762 -190142.0821 -155384.4330 299.6763 -67.6387 -34.2006 564665.8343 4.6500 4.6240 PRESSURE: 7700000 -21.6823 149.848 -4.10046 149.848 -96.6143 -96.2665 -4.0993 -96.2671 23.8011 GPRESSURE: 7700000 -12.8784 94.6052 -2.7618 185.92 -32.4785 -105.295 -47.5844 -59.3499 60.1069 PRESSAVG: 7700000 16.9169 13.5483 -0.266584 13.5483 6.70578 -26.6339 -0.266588 -26.6339 -10.9428 GPRESSAVG: 7700000 16.8969 13.9058 -0.808546 13.2793 6.50836 -26.9109 0.0391938 -26.4352 -10.9274 TIMING: 7700000 CPU: 20281.9, 0.00255905/step Wall: 20281.9, 0.00255905/step, 1.63495 hours remaining, 210.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7700000 617.6658 1955.4400 1849.3895 106.8048 -212661.1193 18108.8283 0.0000 0.0000 34655.6904 -155367.3006 300.0170 -190022.9911 -155268.3392 299.3910 -31.4985 4.9167 562012.6185 4.2266 4.1593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7700000 WRITING COORDINATES TO RESTART FILE AT STEP 7700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20286.1 LDB: ============== END OF LOAD BALANCING =============== 20286.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20286.1 LDB: ============= START OF LOAD BALANCING ============== 20286.3 LDB: Largest compute 5785 load 0.020805 is 17.3% of average load 0.120142 LDB: Average compute 0.001377 is 1.1% of average load 0.120142 LDB: TIME 20286.4 LOAD: AVG 0.120142 MAX 0.164496 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.023 MB LDB: TIME 20286.4 LOAD: AVG 0.120142 MAX 0.164496 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.023 MB LDB: TIME 20286.4 LOAD: AVG 0.120142 MAX 0.164496 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.023 MB LDB: ============== END OF LOAD BALANCING =============== 20286.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20286.4 PRESSURE: 7701000 -27.5774 -60.4287 -18.5037 -60.4297 -240.754 25.034 -18.5038 25.0332 84.0045 GPRESSURE: 7701000 29.7067 -80.0101 30.5919 -69.4369 -221.659 -45.135 -21.979 68.547 103.102 PRESSAVG: 7701000 11.1177 -40.9477 1.3736 -40.9476 -13.5355 -0.102894 1.37358 -0.10291 3.21561 GPRESSAVG: 7701000 10.9153 -41.2909 1.22502 -40.9587 -13.612 -0.0042691 1.55822 -0.332313 3.40316 TIMING: 7701000 CPU: 20284.6, 0.00274307/step Wall: 20284.6, 0.00274307/step, 1.75175 hours remaining, 211.363281 MB of memory in use. ENERGY: 7701000 642.9329 1901.6897 1839.2916 99.0031 -212693.2324 18139.5979 0.0000 0.0000 34470.5865 -155600.1306 298.4145 -190070.7171 -155511.4943 300.1501 -61.4422 -29.6168 563157.9496 0.2659 0.2355 PRESSURE: 7702000 -137.164 -83.0209 -185.423 -83.0224 -108.563 122.608 -185.422 122.608 -75.7239 GPRESSURE: 7702000 -84.3812 -121.739 -65.961 -63.2392 -22.934 116.362 -214.955 73.5644 -116.749 PRESSAVG: 7702000 -27.4429 -34.6141 -11.6658 -34.6141 2.73132 8.11043 -11.6658 8.11043 38.3286 GPRESSAVG: 7702000 -27.4552 -34.5385 -11.2187 -34.7246 2.82955 8.28247 -12.104 7.95934 38.2382 TIMING: 7702000 CPU: 20287.2, 0.00255756/step Wall: 20287.2, 0.00255756/step, 1.63258 hours remaining, 211.652344 MB of memory in use. ENERGY: 7702000 644.5983 1888.9774 1847.5665 116.8219 -212693.6184 18080.3023 0.0000 0.0000 34725.4862 -155389.8658 300.6212 -190115.3520 -155296.7023 299.3238 -107.1505 -74.6881 563127.7976 4.5390 4.5375 PRESSURE: 7703000 -168.82 -38.8344 45.0966 -38.8352 -135.928 -168.702 45.0965 -168.702 -445.053 GPRESSURE: 7703000 -122.275 -80.7368 112.31 -35.1446 -112.461 -142.438 -42.7592 -130.711 -410.8 PRESSAVG: 7703000 7.23122 -4.69616 44.1152 -4.69616 3.82486 32.5607 44.1152 32.5607 1.06032 GPRESSAVG: 7703000 7.12012 -4.8564 43.7308 -4.75983 3.96238 32.5321 44.113 32.9447 0.986755 TIMING: 7703000 CPU: 20289.8, 0.00256738/step Wall: 20289.8, 0.00256738/step, 1.63813 hours remaining, 211.652344 MB of memory in use. ENERGY: 7703000 651.8605 1868.0652 1887.7786 112.2758 -212437.5914 17809.0142 0.0000 0.0000 34611.3268 -155497.2702 299.6329 -190108.5970 -155401.3742 300.0851 -249.9336 -215.1787 562376.3000 4.0388 4.0231 PRESSURE: 7704000 -259.29 -59.1108 -186.77 -59.1118 -112.904 76.8178 -186.768 76.8178 -242.719 GPRESSURE: 7704000 -228.815 -79.1027 -159.263 -66.2444 -24.1161 136.029 -212.283 -29.5315 -260.541 PRESSAVG: 7704000 3.61716 -2.05184 18.0698 -2.05183 -7.04214 4.41029 18.0697 4.4103 -2.46066 GPRESSAVG: 7704000 3.52374 -1.53579 18.2468 -2.12273 -6.86278 4.26614 18.1129 4.05079 -2.58497 TIMING: 7704000 CPU: 20292.3, 0.00255842/step Wall: 20292.3, 0.00255842/step, 1.6317 hours remaining, 211.652344 MB of memory in use. ENERGY: 7704000 669.6397 1937.6947 1850.3541 108.3184 -212252.5693 17731.9077 0.0000 0.0000 34396.2474 -155558.4073 297.7710 -189954.6547 -155459.8846 299.8442 -204.9707 -171.1574 562963.2520 -1.9619 -1.9747 LDB: ============= START OF LOAD BALANCING ============== 20296.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20296.3 LDB: =============== DONE WITH MIGRATION ================ 20296.3 LDB: ============= START OF LOAD BALANCING ============== 20296.6 LDB: Largest compute 5796 load 0.021648 is 18.0% of average load 0.120069 LDB: Average compute 0.001374 is 1.1% of average load 0.120069 LDB: TIME 20296.6 LOAD: AVG 0.120069 MAX 0.166569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 20296.6 LOAD: AVG 0.120069 MAX 0.166569 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 20296.6 LOAD: AVG 0.120069 MAX 0.166569 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 20296.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20296.6 PRESSURE: 7705000 -150.562 182.17 204.462 182.169 -193.344 63.6108 204.463 63.6116 25.2527 GPRESSURE: 7705000 -101.513 256.246 187.835 192.307 -178.646 54.5708 144.413 87.8859 60.416 PRESSAVG: 7705000 -19.0207 29.8006 -4.06335 29.8006 2.54971 -4.80276 -4.06332 -4.80275 5.43422 GPRESSAVG: 7705000 -19.0984 29.4797 -4.0145 30.1941 2.4538 -4.8006 -3.76395 -4.56736 5.38806 TIMING: 7705000 CPU: 20294.9, 0.00257818/step Wall: 20294.9, 0.00257818/step, 1.64359 hours remaining, 210.835938 MB of memory in use. ENERGY: 7705000 640.6317 1865.9888 1844.5731 113.7530 -212590.9312 18014.4746 0.0000 0.0000 34507.5765 -155603.9336 298.7347 -190111.5101 -155503.7800 300.1688 -106.2176 -73.2474 562849.8887 -3.6789 -3.7522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7705000 WRITING COORDINATES TO RESTART FILE AT STEP 7705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7706000 56.8989 -222.203 13.8119 -222.202 -16.797 -147.006 13.8118 -147.005 -268.513 GPRESSURE: 7706000 112.887 -190.411 95.4333 -290.509 -30.6137 -118.08 -31.8597 -120.417 -203.848 PRESSAVG: 7706000 13.5483 -5.19969 -24.5879 -5.19968 -14.1632 -14.817 -24.5879 -14.817 10.574 GPRESSAVG: 7706000 13.8276 -5.23039 -25.016 -5.44209 -14.0606 -14.9506 -24.2028 -14.7565 10.4275 TIMING: 7706000 CPU: 20297.6, 0.00264702/step Wall: 20297.6, 0.00264702/step, 1.68674 hours remaining, 210.835938 MB of memory in use. ENERGY: 7706000 658.2038 1865.8584 1844.0112 115.2747 -212620.6790 18182.0789 0.0000 0.0000 34597.6290 -155357.6231 299.5143 -189955.2521 -155253.9832 299.9813 -76.1369 -40.5251 564448.3949 3.3197 3.3981 PRESSURE: 7707000 -55.9631 -47.4132 -125.44 -47.4133 74.2105 -134.549 -125.441 -134.55 -203.906 GPRESSURE: 7707000 10.052 -67.9741 -95.3097 -77.6004 68.7424 -134.856 -224.695 -171.064 -179.461 PRESSAVG: 7707000 -13.0633 -16.3453 8.76543 -16.3454 -4.33007 17.0934 8.76542 17.0935 16.4966 GPRESSAVG: 7707000 -12.8729 -15.9513 9.06524 -16.6049 -4.46263 17.4551 8.37315 17.0423 16.7023 TIMING: 7707000 CPU: 20300.1, 0.0025619/step Wall: 20300.1, 0.0025619/step, 1.63179 hours remaining, 210.835938 MB of memory in use. ENERGY: 7707000 637.3819 1849.0507 1857.3064 95.9048 -212544.6060 18136.1156 0.0000 0.0000 34548.5841 -155420.2626 299.0897 -189968.8467 -155327.9386 299.7782 -61.8862 -33.5554 562810.4497 -0.2989 -0.2111 PRESSURE: 7708000 38.325 -89.6886 68.6009 -89.6895 -301.128 -95.2352 68.6005 -95.2337 -307.619 GPRESSURE: 7708000 59.5957 -121.549 -12.5704 -103.724 -249.01 -90.7514 98.1479 -66.7957 -274.122 PRESSAVG: 7708000 -14.6123 -16.8551 -8.38261 -16.8551 9.54371 -9.1103 -8.38262 -9.11025 -0.906672 GPRESSAVG: 7708000 -14.7589 -17.3439 -8.19473 -16.523 9.88403 -9.23418 -8.17008 -8.83801 -1.1395 TIMING: 7708000 CPU: 20302.7, 0.0025529/step Wall: 20302.7, 0.0025529/step, 1.62535 hours remaining, 210.835938 MB of memory in use. ENERGY: 7708000 634.1425 1906.9906 1844.1799 105.8429 -212738.2718 18012.8687 0.0000 0.0000 34496.2737 -155737.9735 298.6369 -190234.2472 -155632.1889 299.8943 -190.1405 -154.5120 562653.1843 -1.9918 -2.0048 LDB: ============= START OF LOAD BALANCING ============== 20306.7 LDB: ============== END OF LOAD BALANCING =============== 20306.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20306.7 LDB: ============= START OF LOAD BALANCING ============== 20306.9 LDB: Largest compute 5796 load 0.021504 is 17.9% of average load 0.120085 LDB: Average compute 0.001376 is 1.1% of average load 0.120085 LDB: TIME 20306.9 LOAD: AVG 0.120085 MAX 0.164238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 20306.9 LOAD: AVG 0.120085 MAX 0.164238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: TIME 20306.9 LOAD: AVG 0.120085 MAX 0.164238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: ============== END OF LOAD BALANCING =============== 20306.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 20307 Info: useSync: 0 useProxySync: 0 PRESSURE: 7709000 -96.0469 -120.578 91.2887 -120.579 -265.108 -30.1345 91.2893 -30.1357 -471.513 GPRESSURE: 7709000 -16.8972 -188.768 98.8845 -65.9114 -265.877 -23.2529 122.494 -56.8749 -442.2 PRESSAVG: 7709000 37.6206 -13.9083 -32.5547 -13.9083 -38.9854 -17.1155 -32.5547 -17.1155 18.4841 GPRESSAVG: 7709000 37.6975 -13.799 -32.2454 -14.562 -39.335 -16.9632 -32.6468 -17.3936 18.3604 TIMING: 7709000 CPU: 20305.2, 0.00257476/step Wall: 20305.2, 0.00257476/step, 1.63855 hours remaining, 210.378906 MB of memory in use. ENERGY: 7709000 630.4290 1880.8546 1845.6729 113.5388 -212580.2538 17798.5052 0.0000 0.0000 34611.4476 -155699.8056 299.6340 -190311.2532 -155607.6195 298.9092 -277.5561 -241.6581 561453.4873 5.7065 5.5743 PRESSURE: 7710000 -30.2965 -58.7716 49.6771 -58.7718 -8.6189 27.9409 49.6778 27.9417 -114.343 GPRESSURE: 7710000 56.096 -17.7172 71.7647 -53.8276 -15.4352 -21.8998 22.1989 39.5954 -99.8974 PRESSAVG: 7710000 0.99541 34.3642 29.9887 34.3642 7.8312 32.2174 29.9887 32.2174 6.07559 GPRESSAVG: 7710000 0.970438 34.2946 29.3054 34.8226 7.92767 32.2932 29.9164 32.2452 6.07929 TIMING: 7710000 CPU: 20307.8, 0.00256077/step Wall: 20307.8, 0.00256077/step, 1.62894 hours remaining, 210.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7710000 629.5790 1885.8654 1821.3240 111.2983 -212496.1828 17876.1892 0.0000 0.0000 34548.1259 -155623.8010 299.0858 -190171.9269 -155530.1627 299.3812 -51.0863 -19.7455 561410.3279 4.9674 4.9925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7710000 WRITING COORDINATES TO RESTART FILE AT STEP 7710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7711000 -57.7287 -98.7291 -30.9034 -98.7297 -41.5231 17.2759 -30.9027 17.2747 -199.907 GPRESSURE: 7711000 -67.6937 -76.1271 -41.2129 -83.8782 -23.9066 4.89901 -94.5726 4.26011 -99.9281 PRESSAVG: 7711000 -28.9012 -1.09015 -1.50272 -1.09014 5.7516 -21.1102 -1.50272 -21.1102 18.6426 GPRESSAVG: 7711000 -28.9735 -0.760934 -1.24246 -1.44128 5.63253 -21.6593 -1.32105 -20.9981 18.6734 TIMING: 7711000 CPU: 20310.4, 0.00257805/step Wall: 20310.4, 0.00257805/step, 1.63921 hours remaining, 210.613281 MB of memory in use. ENERGY: 7711000 651.2928 1898.3716 1840.6606 121.8258 -213091.9971 18182.8909 0.0000 0.0000 34545.5088 -155851.4467 299.0631 -190396.9555 -155751.7175 299.0166 -99.7195 -63.8428 562436.5557 -1.5023 -1.5559 PRESSURE: 7712000 260.53 -179.013 -53.523 -179.013 -210.352 161.397 -53.5229 161.398 -251.589 GPRESSURE: 7712000 268.141 -239.502 -12.5985 -188.967 -174.605 195.711 -76.7808 121.901 -198.023 PRESSAVG: 7712000 24.1981 -41.8437 7.23002 -41.8437 -3.00764 2.02073 7.23006 2.02071 -28.9892 GPRESSAVG: 7712000 24.186 -42.1633 6.99114 -41.4059 -2.9759 2.33855 6.97559 1.89455 -28.8675 TIMING: 7712000 CPU: 20312.9, 0.00255969/step Wall: 20312.9, 0.00255969/step, 1.62683 hours remaining, 210.613281 MB of memory in use. ENERGY: 7712000 603.9770 1880.8427 1839.0377 107.5494 -213140.2851 18105.9484 0.0000 0.0000 34182.9671 -156419.9628 295.9246 -190602.9299 -156320.9420 298.3337 -67.1370 -34.8287 561340.2506 -2.5996 -2.5525 LDB: ============= START OF LOAD BALANCING ============== 20317 LDB: ============== END OF LOAD BALANCING =============== 20317 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20317 LDB: ============= START OF LOAD BALANCING ============== 20317.2 LDB: Largest compute 5786 load 0.021177 is 17.6% of average load 0.120140 LDB: Average compute 0.001376 is 1.1% of average load 0.120140 LDB: TIME 20317.2 LOAD: AVG 0.12014 MAX 0.162385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 20317.2 LOAD: AVG 0.12014 MAX 0.162385 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 20317.2 LOAD: AVG 0.12014 MAX 0.162385 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: ============== END OF LOAD BALANCING =============== 20317.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20317.2 PRESSURE: 7713000 318.057 -142.995 26.9834 -142.994 -60.8048 145.8 26.983 145.8 -108.592 GPRESSURE: 7713000 297.136 -111.681 7.23574 -36.8848 10.6575 138.847 4.45194 190.833 -63.6864 PRESSAVG: 7713000 18.1763 9.79136 -12.4225 9.79136 -15.2075 -10.991 -12.4224 -10.991 -1.12805 GPRESSAVG: 7713000 17.9342 9.9749 -12.7874 10.0769 -14.8786 -10.9543 -12.0371 -10.8978 -1.34056 TIMING: 7713000 CPU: 20315.5, 0.00257077/step Wall: 20315.5, 0.00257077/step, 1.63316 hours remaining, 211.089844 MB of memory in use. ENERGY: 7713000 629.6317 1949.9910 1825.2118 109.5219 -213229.5042 18301.1348 0.0000 0.0000 34393.3527 -156020.6603 297.7459 -190414.0130 -155923.6643 297.8360 49.5535 81.3691 561504.6866 0.6136 0.5717 PRESSURE: 7714000 -68.5363 -39.1684 -87.8325 -39.1688 2.63309 28.0175 -87.8313 28.0173 222.978 GPRESSURE: 7714000 -31.3041 -5.29625 -57.6937 -78.4873 42.1218 24.3437 -142.048 114.802 241.55 PRESSAVG: 7714000 63.2784 50.095 -0.298946 50.095 -51.5237 -5.12366 -0.298951 -5.12364 -10.3552 GPRESSAVG: 7714000 63.3738 50.0361 -0.413493 49.5268 -51.6781 -5.4137 -0.296271 -5.03903 -10.3309 TIMING: 7714000 CPU: 20318.1, 0.00255382/step Wall: 20318.1, 0.00255382/step, 1.62168 hours remaining, 211.289062 MB of memory in use. ENERGY: 7714000 637.5128 1887.4506 1859.6471 119.5314 -213131.3141 18286.8183 0.0000 0.0000 34545.4916 -155794.8624 299.0630 -190340.3540 -155697.6896 298.8755 52.3583 84.1225 561380.6625 0.4665 0.4550 PRESSURE: 7715000 -23.6122 -30.6124 76.5826 -30.6133 235.54 -17.6856 76.5809 -17.6858 -81.6339 GPRESSURE: 7715000 27.6181 -32.7678 18.98 7.57041 236.727 -94.2013 95.4617 26.8471 -29.4981 PRESSAVG: 7715000 -7.25487 24.2537 0.788607 24.2537 -5.50589 13.3666 0.788604 13.3665 33.748 GPRESSAVG: 7715000 -7.36744 24.3529 1.33772 24.5692 -5.45405 13.5306 0.412968 13.193 33.9088 TIMING: 7715000 CPU: 20320.6, 0.00256043/step Wall: 20320.6, 0.00256043/step, 1.62516 hours remaining, 211.289062 MB of memory in use. ENERGY: 7715000 621.0436 1878.7022 1834.8320 99.5817 -212759.5586 18169.9778 0.0000 0.0000 34677.2638 -155478.1575 300.2037 -190155.4213 -155385.8515 299.2128 43.4313 78.2824 562368.8377 6.9957 7.0291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7715000 WRITING COORDINATES TO RESTART FILE AT STEP 7715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7716000 134.663 147.729 -2.65241 147.729 -87.4525 -30.4146 -2.65322 -30.415 -88.451 GPRESSURE: 7716000 192.817 83.7211 -47.4741 177.24 -87.8024 -73.8236 -13.8954 -42.038 -45.2428 PRESSAVG: 7716000 -2.57155 14.2407 30.9048 14.2407 1.20122 8.22116 30.9048 8.22111 4.97153 GPRESSAVG: 7716000 -2.75722 14.077 30.7488 14.5413 1.0379 8.33689 31.3759 8.3798 4.96811 TIMING: 7716000 CPU: 20323.2, 0.00258269/step Wall: 20323.2, 0.00258269/step, 1.63857 hours remaining, 211.289062 MB of memory in use. ENERGY: 7716000 656.4071 1902.0966 1846.3402 108.2191 -212934.4220 18176.9105 0.0000 0.0000 34633.3759 -155611.0727 299.8238 -190244.4486 -155513.1684 300.0779 -13.7467 19.9240 562927.5863 1.2004 1.0829 LDB: ============= START OF LOAD BALANCING ============== 20327.2 LDB: ============== END OF LOAD BALANCING =============== 20327.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20327.2 LDB: ============= START OF LOAD BALANCING ============== 20327.5 LDB: Largest compute 5786 load 0.022171 is 18.5% of average load 0.120110 LDB: Average compute 0.001370 is 1.1% of average load 0.120110 LDB: TIME 20327.5 LOAD: AVG 0.12011 MAX 0.166165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 20327.5 LOAD: AVG 0.12011 MAX 0.166165 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 20327.5 LOAD: AVG 0.12011 MAX 0.166165 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: ============== END OF LOAD BALANCING =============== 20327.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20327.5 PRESSURE: 7717000 -285.964 95.3198 -98.7661 95.3194 -158.933 -92.5727 -98.7659 -92.5725 5.65719 GPRESSURE: 7717000 -225.223 89.6953 -29.2712 73.7216 -106.349 -70.212 -121.181 -211.555 -9.76825 PRESSAVG: 7717000 57.2802 15.5598 2.73538 15.5598 -18.2749 12.3064 2.73541 12.3064 -44.2965 GPRESSAVG: 7717000 57.6223 16.096 2.75662 14.9158 -18.3731 12.241 2.44923 12.5918 -44.3353 TIMING: 7717000 CPU: 20325.8, 0.00257449/step Wall: 20325.8, 0.00257449/step, 1.63265 hours remaining, 210.632812 MB of memory in use. ENERGY: 7717000 611.5487 1849.3102 1858.5373 109.6526 -212888.0171 18084.1744 0.0000 0.0000 34624.7298 -155750.0640 299.7489 -190374.7938 -155646.9258 299.5656 -146.4133 -113.7802 562393.6132 -1.7637 -1.6953 PRESSURE: 7718000 165.587 75.4488 145.934 75.4483 57.2891 -101.36 145.934 -101.361 87.6711 GPRESSURE: 7718000 167 172.227 195.223 -6.22393 41.9726 -58.1757 116.735 -103.831 191.42 PRESSAVG: 7718000 1.01209 17.7432 -19.48 17.7432 -5.06344 -5.92218 -19.48 -5.92218 13.9033 GPRESSAVG: 7718000 0.80015 17.5701 -19.5181 18.1707 -5.1633 -6.08001 -19.4718 -5.94697 13.952 TIMING: 7718000 CPU: 20328.3, 0.00255662/step Wall: 20328.3, 0.00255662/step, 1.62062 hours remaining, 210.835938 MB of memory in use. ENERGY: 7718000 644.4149 1883.3746 1842.2069 102.1361 -213541.5154 18537.7314 0.0000 0.0000 34639.3981 -155892.2534 299.8759 -190531.6515 -155801.0152 298.3630 103.5158 133.4641 561018.3798 3.2840 3.1963 PRESSURE: 7719000 -77.4761 48.2713 64.4367 48.2718 -67.7481 -29.5197 64.4366 -29.5177 -67.2174 GPRESSURE: 7719000 -35.6657 138.658 48.054 20.4091 -64.502 4.331 71.1993 -22.4526 -11.8463 PRESSAVG: 7719000 17.1356 3.77136 -11.5234 3.77137 -11.093 2.99739 -11.5234 2.99737 4.65869 GPRESSAVG: 7719000 17.1167 3.6959 -11.5545 3.74985 -11.2001 3.12489 -11.3542 3.11083 4.6547 TIMING: 7719000 CPU: 20330.9, 0.00255902/step Wall: 20330.9, 0.00255902/step, 1.62142 hours remaining, 210.835938 MB of memory in use. ENERGY: 7719000 614.6176 1867.5865 1829.0346 108.0165 -212801.0737 18056.3825 0.0000 0.0000 34312.4230 -156013.0129 297.0453 -190325.4359 -155911.6369 298.4893 -70.8139 -37.3380 564164.0318 3.5671 3.5238 PRESSURE: 7720000 -41.7778 29.7183 -67.0747 29.7187 15.7966 78.3137 -67.0763 78.3141 -362.277 GPRESSURE: 7720000 65.7908 33.1857 -48.1245 47.4639 -10.3077 44.5634 -52.2144 90.8051 -335.739 PRESSAVG: 7720000 18.877 -2.13139 -6.25123 -2.1314 6.95192 19.5927 -6.25123 19.5926 -26.1112 GPRESSAVG: 7720000 18.995 -2.1545 -6.24378 -2.20834 6.77326 19.6153 -6.24982 19.6181 -26.1123 TIMING: 7720000 CPU: 20333.5, 0.00256166/step Wall: 20333.5, 0.00256166/step, 1.62238 hours remaining, 210.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7720000 630.6811 1856.8985 1822.8215 99.1503 -212667.2810 17921.5580 0.0000 0.0000 34599.7551 -155736.4166 299.5327 -190336.1717 -155632.6876 298.4979 -129.4193 -93.4187 563183.1686 -0.0941 -0.1147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7720000 WRITING COORDINATES TO RESTART FILE AT STEP 7720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20337.6 LDB: ============== END OF LOAD BALANCING =============== 20337.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20337.6 LDB: ============= START OF LOAD BALANCING ============== 20337.8 LDB: Largest compute 5786 load 0.021901 is 18.2% of average load 0.120014 LDB: Average compute 0.001366 is 1.1% of average load 0.120014 LDB: TIME 20337.8 LOAD: AVG 0.120014 MAX 0.166386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 20337.8 LOAD: AVG 0.120014 MAX 0.166386 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: TIME 20337.8 LOAD: AVG 0.120014 MAX 0.166386 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: ============== END OF LOAD BALANCING =============== 20337.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20337.8 PRESSURE: 7721000 172.275 67.6706 -157.191 67.672 57.0182 61.2248 -157.19 61.2228 19.9571 GPRESSURE: 7721000 242.86 74.1217 -148.968 90.282 38.7632 26.8116 -168.229 37.3019 58.8654 PRESSAVG: 7721000 12.497 43.9599 -17.0655 43.9599 16.9592 32.6462 -17.0655 32.6462 -16.5259 GPRESSAVG: 7721000 12.2653 43.7898 -17.3609 43.8291 17.3691 32.6405 -16.5459 32.6792 -16.6349 TIMING: 7721000 CPU: 20336.1, 0.00265696/step Wall: 20336.1, 0.00265696/step, 1.682 hours remaining, 209.957031 MB of memory in use. ENERGY: 7721000 660.7025 1918.5050 1831.9795 106.4126 -212822.3507 18092.4358 0.0000 0.0000 34526.1278 -155686.1874 298.8953 -190212.3152 -155596.1135 299.4434 83.0834 113.4962 561264.3840 4.3101 4.3332 PRESSURE: 7722000 126.146 91.8812 -126.463 91.8818 255.692 -37.8166 -126.462 -37.8151 -116.687 GPRESSURE: 7722000 109.962 38.8133 -121.548 157.765 317.148 10.2103 -63.1646 -44.0862 -66.9937 PRESSAVG: 7722000 23.3056 6.27041 9.68664 6.27042 -42.5825 -7.39543 9.68661 -7.39538 27.5191 GPRESSAVG: 7722000 23.6744 6.66669 10.0724 6.23411 -42.6578 -7.52962 9.82615 -6.99101 27.5232 TIMING: 7722000 CPU: 20338.7, 0.00256773/step Wall: 20338.7, 0.00256773/step, 1.6248 hours remaining, 209.957031 MB of memory in use. ENERGY: 7722000 616.5060 1914.5507 1822.0248 105.6654 -213080.2814 18204.0130 0.0000 0.0000 34828.2917 -155589.2297 301.5112 -190417.5214 -155491.6103 299.4242 88.3839 120.0386 561753.7393 2.7474 2.8466 PRESSURE: 7723000 -51.353 -250.28 -43.9459 -250.281 -296.739 159.399 -43.9443 159.398 -41.2904 GPRESSURE: 7723000 -64.2576 -209.178 -35.4447 -275.551 -260.987 145.158 -88.5446 193.717 37.0146 PRESSAVG: 7723000 0.405352 21.9827 -9.38955 21.9827 -23.7321 12.5314 -9.38957 12.5314 0.60754 GPRESSAVG: 7723000 0.250516 22.0311 -9.29365 22.1434 -23.9512 12.0384 -9.69814 12.2045 0.931673 TIMING: 7723000 CPU: 20341.2, 0.00255973/step Wall: 20341.2, 0.00255973/step, 1.61903 hours remaining, 209.957031 MB of memory in use. ENERGY: 7723000 642.7291 1860.4214 1865.3495 119.0562 -212921.4493 18126.6858 0.0000 0.0000 34528.1914 -155779.0160 298.9132 -190307.2074 -155681.6310 298.4980 -129.7943 -96.0766 562548.9996 -7.5731 -7.5897 PRESSURE: 7724000 41.4504 34.8466 -34.9792 34.8459 168.682 -153.481 -34.9794 -153.482 -152.237 GPRESSURE: 7724000 81.0602 -11.7094 -21.4147 67.0112 199.01 -131.717 -108.089 -111.18 -105.022 PRESSAVG: 7724000 -8.08573 30.7561 -26.6517 30.756 -7.92233 30.1686 -26.6517 30.1686 13.1794 GPRESSAVG: 7724000 -8.02795 30.3039 -26.8757 30.6875 -7.91525 30.5249 -26.3843 29.9649 13.2131 TIMING: 7724000 CPU: 20343.8, 0.00256199/step Wall: 20343.8, 0.00256199/step, 1.61975 hours remaining, 209.957031 MB of memory in use. ENERGY: 7724000 662.6796 1897.1125 1870.1725 117.8168 -212832.6489 18278.1482 0.0000 0.0000 34727.8603 -155278.8589 300.6418 -190006.7192 -155184.7903 299.7493 19.2987 58.3495 562113.0079 -0.9429 -0.9100 LDB: ============= START OF LOAD BALANCING ============== 20347.8 LDB: ============== END OF LOAD BALANCING =============== 20347.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20347.8 LDB: ============= START OF LOAD BALANCING ============== 20348.1 LDB: Largest compute 5786 load 0.022060 is 18.4% of average load 0.120048 LDB: Average compute 0.001372 is 1.1% of average load 0.120048 LDB: TIME 20348.1 LOAD: AVG 0.120048 MAX 0.163966 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 20348.1 LOAD: AVG 0.120048 MAX 0.163966 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 20348.1 LOAD: AVG 0.120048 MAX 0.163966 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: ============== END OF LOAD BALANCING =============== 20348.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20348.1 PRESSURE: 7725000 -212.735 131.138 -35.0423 131.138 -7.19543 87.0718 -35.0422 87.0726 -288.933 GPRESSURE: 7725000 -217.743 110.512 -37.5597 162.188 51.3302 109.673 21.999 54.6626 -242.209 PRESSAVG: 7725000 12.1911 3.55264 -21.7711 3.55266 47.9155 -1.6773 -21.7711 -1.67727 -57.5679 GPRESSAVG: 7725000 12.3234 3.79619 -21.5374 3.31808 47.9804 -1.3235 -21.8827 -1.9073 -57.671 TIMING: 7725000 CPU: 20346.4, 0.00257196/step Wall: 20346.4, 0.00257196/step, 1.62534 hours remaining, 210.886719 MB of memory in use. ENERGY: 7725000 652.5012 1846.3861 1853.7347 109.8397 -212431.9588 17928.9087 0.0000 0.0000 34714.7450 -155325.8433 300.5282 -190040.5883 -155228.8205 300.6426 -169.6210 -136.2071 563744.5101 0.8462 0.8776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7725000 WRITING COORDINATES TO RESTART FILE AT STEP 7725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7726000 -165.572 -75.415 5.20809 -75.4148 -223.239 30.2832 5.20805 30.2831 96.4138 GPRESSURE: 7726000 -155.886 -60.6749 -34.4908 -76.4065 -183.629 40.0884 21.1626 27.8706 134.875 PRESSAVG: 7726000 -55.9652 10.5421 -5.86691 10.5421 13.354 8.92757 -5.86687 8.92757 36.8387 GPRESSAVG: 7726000 -55.6645 10.851 -6.03953 10.7454 13.1446 8.49356 -5.81537 8.96999 36.5057 TIMING: 7726000 CPU: 20349, 0.00257479/step Wall: 20349, 0.00257479/step, 1.62641 hours remaining, 210.886719 MB of memory in use. ENERGY: 7726000 659.8407 1899.5022 1850.1715 109.4296 -212508.3130 17908.3234 0.0000 0.0000 34693.3683 -155387.6773 300.3432 -190081.0456 -155292.8170 300.7120 -97.4655 -68.2132 562545.4661 -1.9242 -2.0048 PRESSURE: 7727000 -55.5986 53.0241 -112.906 53.0247 -328.94 24.6769 -112.907 24.6773 -237.72 GPRESSURE: 7727000 -49.3125 56.3085 -135.229 31.4384 -269.997 138.963 -80.4622 -146.659 -188.99 PRESSAVG: 7727000 -27.5177 3.78605 10.84 3.78604 -1.28463 -11.7442 10.84 -11.7442 26.0602 GPRESSAVG: 7727000 -27.818 3.52114 10.7134 4.11502 -1.18755 -11.3546 10.974 -11.8026 26.1881 TIMING: 7727000 CPU: 20351.5, 0.00255528/step Wall: 20351.5, 0.00255528/step, 1.61338 hours remaining, 210.886719 MB of memory in use. ENERGY: 7727000 606.2754 1886.9981 1829.5918 103.4050 -212375.9227 17762.2066 0.0000 0.0000 34645.7798 -155541.6660 299.9312 -190187.4458 -155443.6684 300.2982 -207.4196 -169.4332 563608.9783 -0.9141 -0.9392 PRESSURE: 7728000 76.9707 130.512 -5.00703 130.513 70.1961 99.5375 -5.00706 99.5375 136.822 GPRESSURE: 7728000 87.0087 186.548 20.7334 77.6829 143.88 24.6367 -10.4956 160.073 149.533 PRESSAVG: 7728000 29.5375 8.68109 -25.1215 8.68109 -66.6917 -21.2613 -25.1215 -21.2613 38.2021 GPRESSAVG: 7728000 29.5109 8.41242 -25.2625 8.63109 -66.6202 -21.8942 -25.4437 -21.265 38.0742 TIMING: 7728000 CPU: 20354.1, 0.00255664/step Wall: 20354.1, 0.00255664/step, 1.61352 hours remaining, 210.886719 MB of memory in use. ENERGY: 7728000 640.8920 1833.3879 1838.2322 109.3716 -213221.6527 18472.0342 0.0000 0.0000 34546.0991 -155781.6356 299.0682 -190327.7347 -155684.6963 299.7115 94.6629 126.8071 560597.2856 0.3493 0.3217 LDB: ============= START OF LOAD BALANCING ============== 20358.1 LDB: ============== END OF LOAD BALANCING =============== 20358.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20358.1 LDB: ============= START OF LOAD BALANCING ============== 20358.3 LDB: Largest compute 5786 load 0.020743 is 17.3% of average load 0.120114 LDB: Average compute 0.001372 is 1.1% of average load 0.120114 LDB: TIME 20358.3 LOAD: AVG 0.120114 MAX 0.163375 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.18 MB LDB: TIME 20358.3 LOAD: AVG 0.120114 MAX 0.163375 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.18 MB LDB: TIME 20358.3 LOAD: AVG 0.120114 MAX 0.163375 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.18 MB LDB: ============== END OF LOAD BALANCING =============== 20358.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20358.4 PRESSURE: 7729000 -314.261 101.766 -17.8414 101.767 -72.6386 180.177 -17.8406 180.179 -166.479 GPRESSURE: 7729000 -313.995 104.618 17.176 127.714 -5.6421 152.95 -53.7149 172.329 -137.267 PRESSAVG: 7729000 -1.13878 4.35491 1.05317 4.35489 -14.488 -4.72598 1.05317 -4.72599 32.9115 GPRESSAVG: 7729000 -1.18659 4.59051 1.33095 3.90456 -14.3909 -4.08802 1.02217 -4.95419 32.7084 TIMING: 7729000 CPU: 20356.6, 0.00256934/step Wall: 20356.6, 0.00256934/step, 1.62082 hours remaining, 210.363281 MB of memory in use. ENERGY: 7729000 608.4189 1899.5663 1840.5867 108.8010 -212632.7856 17704.8857 0.0000 0.0000 34657.0274 -155813.4996 300.0285 -190470.5270 -155716.7736 299.5942 -184.4595 -152.3015 561374.9991 5.7616 5.7103 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7730000 WRITING COORDINATES TO RESTART FILE AT STEP 7730000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7730000 -235.151 49.6162 -64.1448 49.6149 -3.0605 -48.8046 -64.1445 -48.8023 75.5781 GPRESSURE: 7730000 -209.455 -30.6291 -77.1488 95.1481 -18.1238 -11.2526 -58.5012 -17.0248 164.106 PRESSAVG: 7730000 28.5148 15.7854 -17.2862 15.7854 -37.9451 7.64351 -17.2862 7.64349 14.1649 GPRESSAVG: 7730000 28.2848 15.817 -17.0643 16.1312 -38.1022 6.91574 -17.4344 7.84191 14.5662 TIMING: 7730000 CPU: 20359.2, 0.00257331/step Wall: 20359.2, 0.00257331/step, 1.62261 hours remaining, 210.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7730000 647.5921 1956.5401 1798.7633 109.6317 -213095.3142 18133.1897 0.0000 0.0000 34614.1004 -155835.4968 299.6569 -190449.5973 -155739.7770 298.5662 -54.2113 -21.1578 560865.7966 1.5782 1.5829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7730000 WRITING VELOCITIES TO RESTART FILE AT STEP 7730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7731000 12.2025 -31.9659 -109.487 -31.9661 -40.5833 -99.167 -109.487 -99.1669 75.7809 GPRESSURE: 7731000 24.8831 -61.5834 -153.562 23.3141 -53.3902 -197.408 -98.2037 -90.2912 168.483 PRESSAVG: 7731000 -17.7768 -7.01216 16.1177 -7.01219 -2.93954 25.3604 16.1178 25.3604 27.2411 GPRESSAVG: 7731000 -17.5645 -6.64368 15.6048 -7.27364 -3.0826 25.7499 16.4034 25.0106 26.6893 TIMING: 7731000 CPU: 20361.8, 0.00256247/step Wall: 20361.8, 0.00256247/step, 1.61507 hours remaining, 210.363281 MB of memory in use. ENERGY: 7731000 651.6064 1876.1778 1855.8345 96.1572 -213071.5899 18337.5217 0.0000 0.0000 34480.5405 -155773.7519 298.5007 -190254.2924 -155682.2330 298.8504 15.8001 46.6585 561016.6514 2.1749 2.0141 PRESSURE: 7732000 -4.91548 11.2605 90.9457 11.2598 -38.1831 120.764 90.9458 120.765 -60.9761 GPRESSURE: 7732000 -5.97082 -8.08452 174.548 5.81665 -42.9677 177.759 41.8952 87.3951 50.2805 PRESSAVG: 7732000 5.51028 -3.14904 8.48133 -3.14899 -3.67979 -17.9641 8.48134 -17.9641 1.85295 GPRESSAVG: 7732000 5.29302 -3.42398 8.72645 -2.53866 -3.61084 -18.1167 8.60993 -17.6792 1.94232 TIMING: 7732000 CPU: 20364.3, 0.00256112/step Wall: 20364.3, 0.00256112/step, 1.61351 hours remaining, 210.363281 MB of memory in use. ENERGY: 7732000 649.4619 1945.1693 1800.9354 96.7543 -212454.1248 18033.1924 0.0000 0.0000 34657.7778 -155270.8337 300.0350 -189928.6114 -155175.1956 299.5589 -34.6916 0.4473 563554.2416 1.2278 1.2082 LDB: ============= START OF LOAD BALANCING ============== 20368.4 LDB: ============== END OF LOAD BALANCING =============== 20368.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20368.4 LDB: ============= START OF LOAD BALANCING ============== 20368.6 LDB: Largest compute 5786 load 0.021587 is 18.0% of average load 0.120107 LDB: Average compute 0.001375 is 1.1% of average load 0.120107 LDB: TIME 20368.6 LOAD: AVG 0.120107 MAX 0.165261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.902 MB LDB: TIME 20368.6 LOAD: AVG 0.120107 MAX 0.165261 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: TIME 20368.6 LOAD: AVG 0.120107 MAX 0.165261 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20368.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20368.6 PRESSURE: 7733000 -138.398 49.3462 93.64 49.3459 22.8137 194.226 93.6414 194.224 -28.8923 GPRESSURE: 7733000 -148.637 14.0692 153.875 66.288 59.1193 213.366 32.2088 101.365 45.9057 PRESSAVG: 7733000 1.63001 58.4982 34.3284 58.4982 17.2968 23.2893 34.3283 23.2893 3.99272 GPRESSAVG: 7733000 1.67953 58.3705 33.8031 58.4082 17.3719 23.4469 34.2566 23.1286 3.79862 TIMING: 7733000 CPU: 20366.9, 0.0025745/step Wall: 20366.9, 0.0025745/step, 1.62122 hours remaining, 210.363281 MB of memory in use. ENERGY: 7733000 630.2206 1872.9695 1839.2807 116.4290 -212565.9610 17888.3461 0.0000 0.0000 34847.6969 -155371.0182 301.6792 -190218.7151 -155276.9496 300.2905 -48.1588 -14.5375 560305.3803 7.6398 7.6167 PRESSURE: 7734000 -90.4735 -203.803 -155.878 -203.802 -128.704 31.4141 -155.878 31.4163 -11.7623 GPRESSURE: 7734000 -26.7745 -254.467 -187.051 -193.963 -161.646 4.21302 -85.366 88.6766 51.9109 PRESSAVG: 7734000 17.6658 -10.0459 -8.48552 -10.0458 -49.8785 -19.0294 -8.48552 -19.0294 16.6987 GPRESSAVG: 7734000 17.6193 -10.0896 -8.23915 -10.6516 -50.0755 -18.6893 -8.40951 -19.1918 17.033 TIMING: 7734000 CPU: 20369.5, 0.00255832/step Wall: 20369.5, 0.00255832/step, 1.61032 hours remaining, 210.363281 MB of memory in use. ENERGY: 7734000 636.1139 1913.0609 1824.2955 96.7729 -213022.2409 18071.3342 0.0000 0.0000 34858.7504 -155621.9131 301.7749 -190480.6635 -155524.3766 299.7613 -76.9801 -45.5033 561382.6055 -5.1713 -5.1410 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7735000 WRITING COORDINATES TO RESTART FILE AT STEP 7735000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7735000 95.6224 -81.3337 -0.482648 -81.3331 -220.218 130.996 -0.482438 130.997 148.482 GPRESSURE: 7735000 156.274 -50.1507 -47.618 -150.408 -155.777 66.6414 28.4281 135.177 119.692 PRESSAVG: 7735000 -22.4939 -35.8489 -19.5353 -35.8488 -22.135 -21.704 -19.5353 -21.704 34.3641 GPRESSAVG: 7735000 -22.2714 -35.9572 -19.2015 -35.564 -21.9293 -21.8007 -19.9124 -22.0759 33.7816 TIMING: 7735000 CPU: 20372.1, 0.00262955/step Wall: 20372.1, 0.00262955/step, 1.65443 hours remaining, 210.363281 MB of memory in use. ENERGY: 7735000 655.1260 1862.1551 1847.8323 112.8084 -213118.2340 18361.2961 0.0000 0.0000 34775.6123 -155503.4039 301.0551 -190279.0162 -155412.2186 300.1620 7.9620 40.0630 560039.3504 -3.4216 -3.4730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7735000 WRITING VELOCITIES TO RESTART FILE AT STEP 7735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7736000 -121.137 51.6265 78.8756 51.6264 174.932 94.216 78.8754 94.2171 88.8473 GPRESSURE: 7736000 -82.2492 10.5045 154.34 44.7777 229.32 140.538 72.3979 98.1236 102.868 PRESSAVG: 7736000 21.7784 11.9126 -4.0694 11.9126 -1.32354 9.34766 -4.06942 9.34768 -2.58325 GPRESSAVG: 7736000 22.0144 12.204 -4.43329 11.9176 -1.81021 8.89469 -3.67351 9.96974 -2.40575 TIMING: 7736000 CPU: 20374.7, 0.00256704/step Wall: 20374.7, 0.00256704/step, 1.61438 hours remaining, 210.363281 MB of memory in use. ENERGY: 7736000 644.7376 1864.3000 1809.5115 110.2582 -213052.9027 18376.9591 0.0000 0.0000 34504.5832 -155742.5532 298.7088 -190247.1364 -155649.8346 299.6511 47.5473 83.3128 562932.6493 5.9572 5.9328 LDB: ============= START OF LOAD BALANCING ============== 20378.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20378.7 LDB: =============== DONE WITH MIGRATION ================ 20378.7 LDB: ============= START OF LOAD BALANCING ============== 20378.9 LDB: Largest compute 5796 load 0.022344 is 18.6% of average load 0.120159 LDB: Average compute 0.001375 is 1.1% of average load 0.120159 LDB: TIME 20378.9 LOAD: AVG 0.120159 MAX 0.160882 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.168 MB LDB: TIME 20378.9 LOAD: AVG 0.120159 MAX 0.160882 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 20378.9 LOAD: AVG 0.120159 MAX 0.160882 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: ============== END OF LOAD BALANCING =============== 20378.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20378.9 PRESSURE: 7737000 288.298 -8.72248 15.4499 -8.72276 76.2979 -86.4091 15.4492 -86.407 -30.885 GPRESSURE: 7737000 316.072 -35.5384 67.5373 10.8117 140.614 -109.841 -96.6864 -45.7883 -10.4493 PRESSAVG: 7737000 -15.4065 -2.3745 8.6634 -2.37447 35.5801 11.8562 8.66345 11.8561 -21.8197 GPRESSAVG: 7737000 -15.5079 -2.62206 8.60402 -1.95587 35.3224 11.8867 8.83846 11.7855 -21.585 TIMING: 7737000 CPU: 20377.2, 0.0025715/step Wall: 20377.2, 0.0025715/step, 1.61647 hours remaining, 211.277344 MB of memory in use. ENERGY: 7737000 641.4380 1833.5288 1819.5986 113.8969 -212863.2737 18203.7672 0.0000 0.0000 34510.6423 -155740.4018 298.7613 -190251.0441 -155639.3061 298.8807 111.2370 148.7455 562545.2969 -0.5487 -0.5902 PRESSURE: 7738000 264.396 -80.8662 -56.626 -80.8662 -140.781 -27.0466 -56.6265 -27.0469 195.062 GPRESSURE: 7738000 204.988 -84.5153 -150.784 -41.962 -60.1034 -87.7761 -69.1593 53.1159 262.136 PRESSAVG: 7738000 -29.4002 20.8737 -24.8144 20.8737 38.6643 7.18007 -24.8144 7.18013 12.6813 GPRESSAVG: 7738000 -29.5845 21.0559 -24.6074 20.4204 38.7785 7.45535 -24.5594 7.18759 12.6794 TIMING: 7738000 CPU: 20379.8, 0.00255339/step Wall: 20379.8, 0.00255339/step, 1.60438 hours remaining, 211.480469 MB of memory in use. ENERGY: 7738000 625.2488 1826.6743 1840.6255 107.2309 -213044.3288 18265.6499 0.0000 0.0000 34475.2507 -155903.6487 298.4549 -190378.8993 -155813.7684 298.4182 106.2258 135.6733 562264.4047 7.3151 7.2911 PRESSURE: 7739000 -98.4679 -10.6698 128.327 -10.6696 -129.91 8.31407 128.327 8.31661 379.969 GPRESSURE: 7739000 -79.0009 8.24703 106.743 -83.6099 -61.9794 24.4338 170.048 17.5339 387.539 PRESSAVG: 7739000 28.5149 2.58433 -6.23965 2.58435 -36.3515 16.3214 -6.23963 16.3214 -5.87691 GPRESSAVG: 7739000 28.7578 2.18498 -6.02209 3.05458 -36.4523 15.8907 -6.33983 16.1784 -6.10953 TIMING: 7739000 CPU: 20382.3, 0.00256043/step Wall: 20382.3, 0.00256043/step, 1.60809 hours remaining, 211.480469 MB of memory in use. ENERGY: 7739000 629.9871 1867.0006 1845.8313 106.0238 -213040.1251 18208.8093 0.0000 0.0000 34516.4348 -155866.0382 298.8114 -190382.4730 -155767.0565 298.9095 50.5304 82.1861 561697.7395 -4.5712 -4.6013 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7740000 WRITING COORDINATES TO RESTART FILE AT STEP 7740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7740000 -64.7052 -119.937 105.622 -119.936 103.235 36.3862 105.621 36.3866 -106.943 GPRESSURE: 7740000 -11.3902 -135.095 54.8196 -87.5225 111.396 57.3679 150.673 29.565 -79.8904 PRESSAVG: 7740000 -11.9243 -23.8096 10.0164 -23.8096 -2.0179 11.6725 10.0164 11.6725 5.70328 GPRESSAVG: 7740000 -12.0022 -23.4167 9.93846 -24.4233 -2.0365 11.543 9.57143 11.8529 5.71749 TIMING: 7740000 CPU: 20385.2, 0.0028649/step Wall: 20385.2, 0.0028649/step, 1.79852 hours remaining, 211.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7740000 602.8101 1929.5211 1814.2212 107.5840 -212862.3675 18135.4034 0.0000 0.0000 34665.8122 -155607.0154 300.1046 -190272.8276 -155505.3101 298.7321 -22.8043 6.7052 562678.0030 -2.7463 -2.7737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7740000 LDB: ============= START OF LOAD BALANCING ============== 20389.2 LDB: ============== END OF LOAD BALANCING =============== 20389.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20389.2 LDB: ============= START OF LOAD BALANCING ============== 20389.5 LDB: Largest compute 5796 load 0.022168 is 18.5% of average load 0.120112 LDB: Average compute 0.001378 is 1.1% of average load 0.120112 LDB: TIME 20389.5 LOAD: AVG 0.120112 MAX 0.164469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 20389.5 LOAD: AVG 0.120112 MAX 0.164469 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 20389.5 LOAD: AVG 0.120112 MAX 0.164469 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20389.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20389.5 PRESSURE: 7741000 -186.144 -24.8266 -175.658 -24.8265 65.9962 235.09 -175.659 235.09 42.0871 GPRESSURE: 7741000 -143.932 -39.8313 -95.1225 -79.0192 62.8831 115.247 -144.91 287.573 84.2882 PRESSAVG: 7741000 -5.62771 -11.6571 44.9945 -11.6571 -12.5663 55.131 44.9944 55.131 15.1858 GPRESSAVG: 7741000 -5.46897 -11.5253 44.7916 -11.5306 -12.496 55.8659 45.1715 54.9152 15.0946 TIMING: 7741000 CPU: 20387.8, 0.00258232/step Wall: 20387.8, 0.00258232/step, 1.6204 hours remaining, 209.996094 MB of memory in use. ENERGY: 7741000 649.7367 1875.4474 1844.2150 114.8729 -213117.3954 18157.7584 0.0000 0.0000 34623.6542 -155851.7108 299.7396 -190475.3651 -155757.8870 299.1022 -26.0204 1.0799 561932.0138 -1.0027 -0.9568 PRESSURE: 7742000 -87.3204 115.831 30.554 115.831 -12.4582 -156.262 30.5539 -156.263 -156.284 GPRESSURE: 7742000 -55.2516 83.5482 -10.5641 100.296 31.3952 -157.738 17.0289 -195.023 -124.291 PRESSAVG: 7742000 22.7648 12.8256 -20.0731 12.8256 -28.4271 17.9976 -20.0731 17.9976 14.9257 GPRESSAVG: 7742000 22.6999 12.6896 -20.2594 13.1515 -28.4468 18.1822 -19.7058 17.5813 15.0124 TIMING: 7742000 CPU: 20390.3, 0.00255526/step Wall: 20390.3, 0.00255526/step, 1.60272 hours remaining, 209.996094 MB of memory in use. ENERGY: 7742000 609.9947 1896.8669 1840.3724 104.6648 -212794.9216 18025.0242 0.0000 0.0000 34653.5507 -155664.4479 299.9985 -190317.9986 -155560.7583 299.3682 -85.3542 -49.3826 563964.4377 3.0878 3.0885 PRESSURE: 7743000 3.01228 -85.3519 119.45 -85.3518 11.2829 43.9914 119.451 43.9893 191.826 GPRESSURE: 7743000 88.018 -76.2891 134.714 -46.095 37.8474 -43.7639 57.5017 25.6914 179.156 PRESSAVG: 7743000 -1.77875 0.730308 -4.39492 0.730331 -14.1855 -28.0207 -4.39494 -28.0207 23.6291 GPRESSAVG: 7743000 -1.73766 0.626311 -4.26301 1.2001 -13.9317 -28.3316 -4.78616 -27.845 23.4514 TIMING: 7743000 CPU: 20392.9, 0.00255201/step Wall: 20392.9, 0.00255201/step, 1.59997 hours remaining, 209.996094 MB of memory in use. ENERGY: 7743000 673.1605 1909.8492 1824.5362 109.1399 -213475.8299 18593.5569 0.0000 0.0000 34556.7998 -155808.7876 299.1609 -190365.5874 -155708.1437 299.4802 68.7072 101.6739 563225.9189 2.5550 2.5940 PRESSURE: 7744000 245.305 -34.4537 45.8641 -34.4533 -46.4065 116.31 45.8639 116.309 67.004 GPRESSURE: 7744000 250.265 -0.603443 -13.4452 -1.24459 11.96 78.3187 76.3926 52.4576 110.568 PRESSAVG: 7744000 4.53079 -12.9368 3.17066 -12.9368 0.826718 -26.0759 3.17066 -26.0759 19.7257 GPRESSAVG: 7744000 4.33049 -12.7587 3.52 -13.5519 0.6804 -25.9843 2.80706 -25.9179 19.7992 TIMING: 7744000 CPU: 20395.5, 0.00255882/step Wall: 20395.5, 0.00255882/step, 1.60353 hours remaining, 209.996094 MB of memory in use. ENERGY: 7744000 615.1189 1830.1530 1853.6192 107.6150 -213083.0958 18270.3952 0.0000 0.0000 34817.0883 -155589.1060 301.4142 -190406.1943 -155492.1264 299.5787 88.6343 124.2641 562396.8560 8.3611 8.2700 LDB: ============= START OF LOAD BALANCING ============== 20399.5 LDB: ============== END OF LOAD BALANCING =============== 20399.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20399.5 LDB: ============= START OF LOAD BALANCING ============== 20399.7 LDB: Largest compute 5796 load 0.023380 is 19.5% of average load 0.120101 LDB: Average compute 0.001381 is 1.1% of average load 0.120101 LDB: TIME 20399.7 LOAD: AVG 0.120101 MAX 0.164009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.484 MB LDB: TIME 20399.7 LOAD: AVG 0.120101 MAX 0.164009 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: TIME 20399.7 LOAD: AVG 0.120101 MAX 0.164009 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: ============== END OF LOAD BALANCING =============== 20399.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20399.7 PRESSURE: 7745000 158.186 22.7063 172.817 22.7057 40.3034 -15.6369 172.816 -15.6364 -115.817 GPRESSURE: 7745000 177.217 125.703 143.231 6.12366 83.7781 61.9223 132.592 3.05152 -80.3019 PRESSAVG: 7745000 10.339 -22.7476 11.3263 -22.7476 -20.3426 -17.1621 11.3263 -17.1621 22.9105 GPRESSAVG: 7745000 10.1653 -22.951 10.7178 -22.9227 -20.3467 -17.3826 11.7285 -17.2988 23.124 TIMING: 7745000 CPU: 20398, 0.00257465/step Wall: 20398, 0.00257465/step, 1.61273 hours remaining, 211.277344 MB of memory in use. ENERGY: 7745000 631.3021 1875.6588 1855.4104 99.7494 -212652.6219 18165.6378 0.0000 0.0000 34739.6726 -155285.1908 300.7440 -190024.8634 -155189.9041 299.8027 27.5575 60.2312 561912.9906 4.3023 4.3142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7745000 WRITING COORDINATES TO RESTART FILE AT STEP 7745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7746000 -39.7645 -97.4129 -79.6162 -97.4131 -29.1005 22.0979 -79.6163 22.0978 34.8074 GPRESSURE: 7746000 -25.6518 -112.851 -98.6941 -155.138 22.5104 11.4368 -110.136 38.8194 67.0259 PRESSAVG: 7746000 29.1994 -1.75783 -28.3609 -1.75782 -21.0183 26.8984 -28.3609 26.8984 -0.577553 GPRESSAVG: 7746000 29.5612 -1.85438 -28.5038 -1.46911 -21.3341 26.7682 -27.7624 26.9074 -0.816724 TIMING: 7746000 CPU: 20400.6, 0.00257865/step Wall: 20400.6, 0.00257865/step, 1.61452 hours remaining, 211.402344 MB of memory in use. ENERGY: 7746000 643.6980 1917.9369 1841.4379 108.5789 -212882.1457 18121.7972 0.0000 0.0000 34580.9117 -155667.7851 299.3696 -190248.6968 -155570.2210 299.6606 -11.3525 21.2948 561781.4029 2.5345 2.4701 PRESSURE: 7747000 -5.57815 -171.93 12.0894 -171.93 80.8008 -173.349 12.0892 -173.35 38.0167 GPRESSURE: 7747000 52.2169 -32.833 57.5641 -227.841 97.9825 -163.97 -36.8663 -152.337 69.261 PRESSAVG: 7747000 2.31183 -4.48525 27.2487 -4.48524 -27.8488 22.3054 27.2487 22.3055 14.1457 GPRESSAVG: 7747000 2.08604 -4.12832 27.8843 -4.20255 -27.9284 22.4339 26.7069 22.3302 14.5827 TIMING: 7747000 CPU: 20403.2, 0.00256008/step Wall: 20403.2, 0.00256008/step, 1.60218 hours remaining, 211.402344 MB of memory in use. ENERGY: 7747000 673.1635 1907.7159 1841.7920 118.0285 -213173.3702 18276.5886 0.0000 0.0000 34803.6325 -155552.4492 301.2977 -190356.0817 -155458.3009 300.0131 37.7464 73.1535 561352.1988 -3.7971 -3.7532 PRESSURE: 7748000 -138.11 -137.866 -45.9886 -137.866 16.8249 -12.3077 -45.9883 -12.3079 -276.191 GPRESSURE: 7748000 -63.5474 -146.057 -47.1906 -53.2417 33.4816 -68.6706 -43.6808 13.5084 -270.293 PRESSAVG: 7748000 4.56041 -4.6281 -4.46438 -4.62813 15.4918 57.1598 -4.46443 57.1598 -10.89 GPRESSAVG: 7748000 4.82177 -4.97274 -5.09775 -4.72324 15.4582 56.9466 -3.87591 57.5034 -11.1502 TIMING: 7748000 CPU: 20405.7, 0.00257175/step Wall: 20405.7, 0.00257175/step, 1.60878 hours remaining, 211.402344 MB of memory in use. ENERGY: 7748000 641.1677 1870.7284 1832.0798 113.6693 -212671.5870 17973.2505 0.0000 0.0000 34556.1902 -155684.5011 299.1556 -190240.6913 -155589.3120 299.0573 -132.4920 -100.1196 562252.8062 3.0541 3.0433 LDB: ============= START OF LOAD BALANCING ============== 20409.8 LDB: ============== END OF LOAD BALANCING =============== 20409.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20409.8 LDB: ============= START OF LOAD BALANCING ============== 20410 LDB: Largest compute 5796 load 0.021782 is 18.1% of average load 0.120088 LDB: Average compute 0.001377 is 1.1% of average load 0.120088 LDB: TIME 20410 LOAD: AVG 0.120088 MAX 0.164689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.703 MB LDB: TIME 20410 LOAD: AVG 0.120088 MAX 0.164689 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.906 MB LDB: TIME 20410 LOAD: AVG 0.120088 MAX 0.164689 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.906 MB LDB: ============== END OF LOAD BALANCING =============== 20410 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20410 PRESSURE: 7749000 -5.67894 270.318 -122.979 270.319 95.3581 37.6934 -122.979 37.6945 200.196 GPRESSURE: 7749000 32.0037 218.831 -139.925 341.437 112.783 64.889 -108.258 57.7152 245.799 PRESSAVG: 7749000 6.01491 14.5619 -4.86505 14.5619 1.62498 -0.391033 -4.86505 -0.391017 4.33325 GPRESSAVG: 7749000 5.90931 14.6901 -4.61486 14.3738 1.57174 -0.412582 -5.10734 -0.220747 4.48294 TIMING: 7749000 CPU: 20408.3, 0.00257298/step Wall: 20408.3, 0.00257298/step, 1.60883 hours remaining, 211.406250 MB of memory in use. ENERGY: 7749000 633.5155 1900.1321 1828.5366 109.3529 -213422.7262 18450.3752 0.0000 0.0000 34611.5531 -155889.2607 299.6349 -190500.8138 -155794.5804 299.1091 96.6251 130.1951 561489.6351 3.9910 3.9880 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7750000 WRITING COORDINATES TO RESTART FILE AT STEP 7750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7750000 -177.332 72.6284 -107.709 72.6272 157.776 -121.599 -107.709 -121.598 153.576 GPRESSURE: 7750000 -117.198 6.03477 -54.1344 106.18 169.382 -138.576 -75.545 -61.5687 185.179 PRESSAVG: 7750000 -49.6838 25.6461 -8.56341 25.646 42.0441 2.4711 -8.56341 2.47112 5.93731 GPRESSAVG: 7750000 -49.7495 25.0088 -8.90494 25.6304 42.3571 2.63439 -8.42511 1.95351 6.02669 TIMING: 7750000 CPU: 20411, 0.00263468/step Wall: 20411, 0.00263468/step, 1.64668 hours remaining, 211.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7750000 625.4628 1960.3320 1815.2704 93.7933 -213159.3107 18244.1143 0.0000 0.0000 34531.1840 -155889.1539 298.9391 -190420.3379 -155797.4349 299.0717 44.6734 79.1209 562459.6844 -0.5675 -0.4553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7750000 PRESSURE: 7751000 -165.739 -51.2716 208.931 -51.2712 -73.8338 42.7165 208.932 42.7158 -207.677 GPRESSURE: 7751000 -103.525 57.0505 231.065 -58.4779 -59.6363 2.71482 199.707 98.9196 -178.933 PRESSAVG: 7751000 -17.094 -7.74012 -1.38955 -7.74014 -7.8727 -32.1811 -1.38952 -32.1811 25.0729 GPRESSAVG: 7751000 -17.3615 -7.41665 -0.712182 -7.56119 -7.86081 -32.7875 -1.66635 -31.8798 25.2112 TIMING: 7751000 CPU: 20413.5, 0.00256037/step Wall: 20413.5, 0.00256037/step, 1.59952 hours remaining, 211.531250 MB of memory in use. ENERGY: 7751000 665.1952 1938.1946 1864.6046 107.5987 -213076.3028 18261.0476 0.0000 0.0000 34568.0822 -155671.5801 299.2585 -190239.6623 -155580.6013 298.8823 -149.0833 -114.0312 561092.2999 0.0354 -0.0037 PRESSURE: 7752000 -72.1094 -41.2942 82.9425 -41.2942 -132.746 186.548 82.9428 186.546 -0.872875 GPRESSURE: 7752000 -21.0856 49.3048 76.0755 5.05331 -88.2284 156.052 81.0468 248.199 -1.71337 PRESSAVG: 7752000 6.92502 -24.8455 -8.54536 -24.8455 -1.64486 13.6581 -8.54534 13.6581 -8.45104 GPRESSAVG: 7752000 6.95286 -24.3377 -8.61927 -25.0245 -1.76915 13.7057 -8.30648 13.7807 -8.37943 TIMING: 7752000 CPU: 20416.1, 0.00256172/step Wall: 20416.1, 0.00256172/step, 1.59965 hours remaining, 211.531250 MB of memory in use. ENERGY: 7752000 651.1089 1872.1894 1852.8666 114.8293 -212905.0614 18186.4918 0.0000 0.0000 34460.3291 -155767.2463 298.3257 -190227.5754 -155672.2311 298.6554 -68.5762 -37.0091 562384.8722 -1.0570 -1.0652 LDB: ============= START OF LOAD BALANCING ============== 20420.1 LDB: ============== END OF LOAD BALANCING =============== 20420.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20420.1 LDB: ============= START OF LOAD BALANCING ============== 20420.4 LDB: Largest compute 5796 load 0.022205 is 18.5% of average load 0.120019 LDB: Average compute 0.001376 is 1.1% of average load 0.120019 LDB: TIME 20420.4 LOAD: AVG 0.120019 MAX 0.167834 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.703 MB LDB: TIME 20420.4 LOAD: AVG 0.120019 MAX 0.167834 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.852 MB LDB: TIME 20420.4 LOAD: AVG 0.120019 MAX 0.167834 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.852 MB LDB: ============== END OF LOAD BALANCING =============== 20420.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20420.4 PRESSURE: 7753000 7.96354 19.0362 -93.393 19.0365 -122.512 111.877 -93.3922 111.875 -45.2436 GPRESSURE: 7753000 -28.6631 49.4761 -59.1041 40.4801 -120.101 104.857 -98.7102 82.4128 90.9851 PRESSAVG: 7753000 19.7482 1.50522 -18.3612 1.50526 -12.5569 4.22424 -18.3612 4.22416 -3.6249 GPRESSAVG: 7753000 20.0987 1.05868 -18.849 1.74984 -12.8323 4.25248 -18.178 4.48637 -3.62104 TIMING: 7753000 CPU: 20418.7, 0.00260119/step Wall: 20418.7, 0.00260119/step, 1.62357 hours remaining, 210.066406 MB of memory in use. ENERGY: 7753000 635.0375 1910.4855 1847.3521 98.2457 -212661.2746 17980.1403 0.0000 0.0000 34427.6103 -155762.4031 298.0425 -190190.0133 -155668.3824 299.1374 -53.2641 -19.2597 562137.9137 1.1888 1.2151 PRESSURE: 7754000 404.68 -5.12103 -86.0983 -5.12202 -110.724 -32.9845 -86.0967 -32.9849 235.487 GPRESSURE: 7754000 397.33 -9.11759 -36.4764 43.4004 -54.9847 -13.7134 -92.6882 -93.6834 270.378 PRESSAVG: 7754000 1.06846 18.7101 -27.4074 18.7101 -20.6969 -20.3168 -27.4074 -20.3169 10.7058 GPRESSAVG: 7754000 0.915361 18.8407 -27.0325 18.7872 -20.2286 -20.0393 -28.1596 -20.9261 10.3877 TIMING: 7754000 CPU: 20421.3, 0.0025829/step Wall: 20421.3, 0.0025829/step, 1.61144 hours remaining, 210.066406 MB of memory in use. ENERGY: 7754000 644.1812 1912.6687 1836.8596 121.9934 -213276.6117 18504.4788 0.0000 0.0000 34481.4764 -155774.9536 298.5088 -190256.4300 -155680.2098 298.4827 176.4811 204.2410 562044.3136 -2.9742 -2.9752 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7755000 WRITING COORDINATES TO RESTART FILE AT STEP 7755000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7755000 68.2495 19.2746 -94.5919 19.2737 -61.5555 75.9089 -94.5937 75.9089 -206.878 GPRESSURE: 7755000 57.4256 65.9924 -112.66 99.8536 39.1323 37.4163 -53.0793 64.8504 -196.302 PRESSAVG: 7755000 13.989 -11.1276 -10.2699 -11.1276 -19.9103 -14.0546 -10.2699 -14.0546 17.4334 GPRESSAVG: 7755000 13.884 -11.4564 -10.5322 -11.2717 -20.0327 -14.2775 -9.51781 -13.7678 17.3501 TIMING: 7755000 CPU: 20424, 0.00271737/step Wall: 20424, 0.00271737/step, 1.69458 hours remaining, 210.066406 MB of memory in use. ENERGY: 7755000 632.1050 1891.6379 1853.5728 113.7899 -212407.6542 17867.3427 0.0000 0.0000 34362.4617 -155686.7442 297.4785 -190049.2058 -155598.2497 298.6221 -66.7278 -33.2479 561699.7375 3.8374 3.7338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7755000 WRITING VELOCITIES TO RESTART FILE AT STEP 7755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7756000 -1.51133 31.7429 116.652 31.743 45.036 70.8623 116.652 70.8606 -35.82 GPRESSURE: 7756000 57.0773 46.1587 131.217 73.2249 45.8746 -12.3447 143.613 116.522 -6.9537 PRESSAVG: 7756000 2.02902 -9.33705 21.2044 -9.3371 16.3376 22.9439 21.2043 22.944 -1.38601 GPRESSAVG: 7756000 2.13079 -9.70173 21.2398 -8.42207 16.2581 22.8427 20.6529 23.2641 -1.40229 TIMING: 7756000 CPU: 20426.5, 0.0025692/step Wall: 20426.5, 0.0025692/step, 1.60147 hours remaining, 210.066406 MB of memory in use. ENERGY: 7756000 657.9763 1895.3840 1836.7081 114.4510 -213130.4012 18272.2480 0.0000 0.0000 34658.4785 -155695.1554 300.0411 -190353.6339 -155598.0737 299.7975 2.5682 31.9994 563213.2851 5.6602 5.6622 LDB: ============= START OF LOAD BALANCING ============== 20430.6 LDB: ============== END OF LOAD BALANCING =============== 20430.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20430.6 LDB: ============= START OF LOAD BALANCING ============== 20430.8 LDB: Largest compute 5786 load 0.021220 is 17.7% of average load 0.120093 LDB: Average compute 0.001375 is 1.1% of average load 0.120093 LDB: TIME 20430.8 LOAD: AVG 0.120093 MAX 0.166635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 20430.8 LOAD: AVG 0.120093 MAX 0.166635 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 20430.8 LOAD: AVG 0.120093 MAX 0.166635 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20430.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20430.8 PRESSURE: 7757000 -151.971 170.291 198.182 170.292 -35.1745 -68.6929 198.181 -68.6939 -317.214 GPRESSURE: 7757000 -101.741 248.403 170.659 156.738 5.26198 -96.5804 162.81 -23.9804 -312.14 PRESSAVG: 7757000 19.0753 26.1076 -8.40295 26.1075 -3.4886 5.8727 -8.40296 5.87269 1.05427 GPRESSAVG: 7757000 19.057 26.637 -8.17538 25.9029 -3.35888 6.09434 -8.62976 5.58191 1.03927 TIMING: 7757000 CPU: 20429.1, 0.00257667/step Wall: 20429.1, 0.00257667/step, 1.60541 hours remaining, 211.019531 MB of memory in use. ENERGY: 7757000 616.2714 1885.0916 1842.9052 105.7633 -212568.3942 17882.5155 0.0000 0.0000 34546.5734 -155689.2736 299.0723 -190235.8471 -155595.3669 299.3252 -168.1196 -136.2064 562691.3981 5.5470 5.5791 PRESSURE: 7758000 313.479 155.08 -73.7349 155.079 -65.4745 -57.7251 -73.7346 -57.7265 44.7875 GPRESSURE: 7758000 309.087 151.87 -49.9208 205.443 -17.9656 -46.8373 -74.4757 -121.682 88.6421 PRESSAVG: 7758000 -14.8437 20.1827 -3.90445 20.1827 23.3822 -8.17499 -3.90443 -8.175 1.82091 GPRESSAVG: 7758000 -15.0105 20.2868 -4.20749 20.022 23.6207 -7.99669 -3.81329 -8.48653 2.14209 TIMING: 7758000 CPU: 20431.7, 0.00256753/step Wall: 20431.7, 0.00256753/step, 1.599 hours remaining, 211.222656 MB of memory in use. ENERGY: 7758000 631.7218 1982.7647 1822.1323 109.9966 -213200.5927 18277.5615 0.0000 0.0000 34337.4939 -156038.9219 297.2623 -190376.4158 -155941.4723 298.7187 97.5974 126.5878 562913.3034 3.4532 3.5841 PRESSURE: 7759000 82.4283 -71.2479 128.789 -71.2482 -75.2567 -44.4643 128.789 -44.4629 178.563 GPRESSURE: 7759000 84.9155 -80.5459 104.229 9.17917 -12.8778 -13.1578 153.411 -39.0281 205.051 PRESSAVG: 7759000 -3.4582 -0.257835 -4.87327 -0.257832 8.46441 -27.4416 -4.87325 -27.4415 19.7397 GPRESSAVG: 7759000 -3.10234 -0.531527 -5.04305 -0.519407 8.34404 -27.7382 -4.49525 -27.3058 19.6868 TIMING: 7759000 CPU: 20434.3, 0.00256158/step Wall: 20434.3, 0.00256158/step, 1.59458 hours remaining, 211.222656 MB of memory in use. ENERGY: 7759000 622.8776 1882.4001 1811.8474 113.4319 -213163.0902 18275.9919 0.0000 0.0000 34384.1884 -156072.3528 297.6666 -190456.5413 -155981.2247 298.2048 61.9116 92.3629 561197.5622 8.2487 8.3095 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7760000 WRITING COORDINATES TO RESTART FILE AT STEP 7760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7760000 -254.504 29.6377 -69.1909 29.6394 -28.2687 -46.2996 -69.1914 -46.2981 -598.842 GPRESSURE: 7760000 -229.52 46.6325 -86.5329 26.845 16.7939 -78.8414 -26.7406 -58.0834 -560.884 PRESSAVG: 7760000 38.7558 3.69964 5.20527 3.69964 8.88474 -5.25121 5.20524 -5.2512 -34.5969 GPRESSAVG: 7760000 38.6582 3.86732 5.14995 3.77627 8.85287 -4.98507 5.13866 -4.8908 -34.3363 TIMING: 7760000 CPU: 20436.8, 0.00257885/step Wall: 20436.8, 0.00257885/step, 1.60462 hours remaining, 211.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7760000 630.0940 1917.6796 1872.1193 106.4004 -212565.0253 17842.7650 0.0000 0.0000 34598.9082 -155597.0588 299.5254 -190195.9670 -155491.8196 298.7439 -293.8714 -257.8699 564343.8290 4.3479 4.3916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7760000 LDB: ============= START OF LOAD BALANCING ============== 20440.8 LDB: ============== END OF LOAD BALANCING =============== 20440.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20440.8 LDB: ============= START OF LOAD BALANCING ============== 20441.1 LDB: Largest compute 5796 load 0.020916 is 17.4% of average load 0.120138 LDB: Average compute 0.001374 is 1.1% of average load 0.120138 LDB: TIME 20441.1 LOAD: AVG 0.120138 MAX 0.163845 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.949 MB LDB: TIME 20441.1 LOAD: AVG 0.120138 MAX 0.163845 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: TIME 20441.1 LOAD: AVG 0.120138 MAX 0.163845 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20441.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20441.1 PRESSURE: 7761000 -199.777 -5.44615 -87.8453 -5.44534 140.322 114.775 -87.8457 114.775 -108.485 GPRESSURE: 7761000 -110.688 18.2109 -138.602 -111.675 193.928 21.5644 -67.7949 208.367 -156.588 PRESSAVG: 7761000 -23.7837 6.96205 -13.3464 6.96209 35.5554 -3.5839 -13.3463 -3.5839 -11.6603 GPRESSAVG: 7761000 -23.6943 7.13318 -13.2602 6.77717 35.516 -3.7016 -13.2429 -4.0121 -11.8969 TIMING: 7761000 CPU: 20439.4, 0.00256965/step Wall: 20439.4, 0.00256965/step, 1.59818 hours remaining, 209.925781 MB of memory in use. ENERGY: 7761000 621.2064 1915.0477 1821.4268 105.8302 -212800.9600 18163.7245 0.0000 0.0000 34654.0262 -155519.6981 300.0026 -190173.7243 -155428.3809 299.8544 -55.9800 -24.4494 562237.8176 0.0371 -0.0251 PRESSURE: 7762000 -246.823 42.2601 6.52443 42.26 -141.661 5.70878 6.5242 5.70835 -75.5489 GPRESSURE: 7762000 -195.259 54.4649 46.5513 -2.82602 -122.514 -46.187 -73.8716 64.3529 -45.2992 PRESSAVG: 7762000 23.2856 23.1202 18.2446 23.1202 39.1071 -8.87353 18.2446 -8.87357 -47.4623 GPRESSAVG: 7762000 23.1017 23.2739 17.6889 23.0816 39.0538 -9.05525 18.3037 -8.84801 -47.3756 TIMING: 7762000 CPU: 20442, 0.00255729/step Wall: 20442, 0.00255729/step, 1.58978 hours remaining, 210.128906 MB of memory in use. ENERGY: 7762000 641.6553 1900.5750 1828.4973 106.4910 -212546.1643 17848.8466 0.0000 0.0000 34589.0563 -155631.0428 299.4401 -190220.0991 -155530.7565 299.4795 -154.6777 -121.0240 561914.9069 4.9768 4.9266 PRESSURE: 7763000 -122.545 30.8363 -66.4439 30.836 -33.0439 -77.8348 -66.4443 -77.8353 -135.747 GPRESSURE: 7763000 -81.1413 7.42371 -11.0069 50.4697 19.7056 -29.9125 -144.253 -52.0145 -125.96 PRESSAVG: 7763000 -10.4813 20.2448 16.2019 20.2448 19.5866 4.72357 16.2019 4.72356 -0.397859 GPRESSAVG: 7763000 -10.0996 19.9127 16.9826 20.4981 19.6354 4.77504 15.6345 4.97148 -0.571263 TIMING: 7763000 CPU: 20444.5, 0.00255213/step Wall: 20444.5, 0.00255213/step, 1.58587 hours remaining, 210.128906 MB of memory in use. ENERGY: 7763000 644.5612 1889.7333 1826.9724 116.0340 -212882.9737 18066.7808 0.0000 0.0000 34561.2994 -155777.5925 299.1998 -190338.8919 -155692.3383 299.9260 -97.1117 -62.4652 563657.7806 2.9025 2.9882 PRESSURE: 7764000 -123.534 -68.1191 6.69654 -68.1203 -105.824 -132.798 6.6946 -132.796 140.114 GPRESSURE: 7764000 -41.3686 -66.6066 -29.4268 -110.069 -86.0454 -51.5417 -47.2923 -174.912 143.287 PRESSAVG: 7764000 -23.9395 -18.7393 -10.107 -18.7393 33.7218 -19.0763 -10.1069 -19.0763 10.6166 GPRESSAVG: 7764000 -24.2663 -18.7643 -10.5278 -19.0288 33.8348 -18.7934 -9.81097 -19.6763 10.6489 TIMING: 7764000 CPU: 20447.1, 0.00255966/step Wall: 20447.1, 0.00255966/step, 1.58984 hours remaining, 210.128906 MB of memory in use. ENERGY: 7764000 647.5543 1875.6935 1811.4253 119.4744 -212842.3876 18090.7832 0.0000 0.0000 34506.2409 -155791.2159 298.7232 -190297.4568 -155700.2382 299.0695 -29.7479 5.2911 562071.9189 6.7997 6.7391 LDB: ============= START OF LOAD BALANCING ============== 20451.1 LDB: ============== END OF LOAD BALANCING =============== 20451.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20451.1 LDB: ============= START OF LOAD BALANCING ============== 20451.3 LDB: Largest compute 5796 load 0.021181 is 17.6% of average load 0.120107 LDB: Average compute 0.001375 is 1.1% of average load 0.120107 LDB: TIME 20451.3 LOAD: AVG 0.120107 MAX 0.163875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.367 MB LDB: TIME 20451.3 LOAD: AVG 0.120107 MAX 0.163875 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.574 MB LDB: TIME 20451.3 LOAD: AVG 0.120107 MAX 0.163875 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.574 MB LDB: ============== END OF LOAD BALANCING =============== 20451.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20451.4 PRESSURE: 7765000 -40.0324 69.0272 -203.404 69.0251 -442.713 -163.668 -203.404 -163.668 -316.711 GPRESSURE: 7765000 -43.2547 122.281 -202.25 -28.0864 -429.552 -125.752 -228.118 -113.196 -230.187 PRESSAVG: 7765000 -18.3649 -9.40727 6.30109 -9.40722 9.46484 -5.85682 6.30109 -5.85679 14.5241 GPRESSAVG: 7765000 -18.3149 -9.2558 6.35279 -9.13306 9.32904 -5.80814 6.34648 -6.11029 14.5552 TIMING: 7765000 CPU: 20449.6, 0.00257462/step Wall: 20449.6, 0.00257462/step, 1.59841 hours remaining, 211.902344 MB of memory in use. ENERGY: 7765000 642.4415 1951.0676 1801.0970 100.0443 -212501.1828 17752.8135 0.0000 0.0000 34448.0202 -155805.6986 298.2192 -190253.7188 -155707.7693 299.3561 -266.4857 -234.3313 562385.4117 1.8747 1.8564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7765000 WRITING COORDINATES TO RESTART FILE AT STEP 7765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7766000 252.185 -47.265 -103.427 -47.2645 -226.124 -180.22 -103.428 -180.219 -183.253 GPRESSURE: 7766000 329.804 -2.73522 -151.862 -58.2984 -213.172 -151.422 -95.0887 -127.284 -173.228 PRESSAVG: 7766000 4.16917 -4.66463 -19.9068 -4.66461 -3.34207 19.1121 -19.9067 19.1121 4.35458 GPRESSAVG: 7766000 4.10476 -5.21022 -19.9409 -4.35547 -3.46347 18.5854 -19.5405 19.0435 4.24479 TIMING: 7766000 CPU: 20452.3, 0.00264506/step Wall: 20452.3, 0.00264506/step, 1.64141 hours remaining, 211.902344 MB of memory in use. ENERGY: 7766000 622.9089 1844.8898 1813.5406 114.5155 -212859.3965 18116.1246 0.0000 0.0000 34688.0442 -155659.3728 300.2971 -190347.4169 -155568.6625 299.2968 -52.3972 -18.8652 560678.4855 1.7272 1.6287 PRESSURE: 7767000 -172.206 25.3246 32.4527 25.3242 -58.2668 199.934 32.4525 199.932 -56.3071 GPRESSURE: 7767000 -160.71 -30.1287 66.6343 118.619 -33.418 158.638 34.5857 200.23 -6.95162 PRESSAVG: 7767000 17.3355 22.0356 5.04822 22.0357 -2.88925 -12.875 5.0482 -12.875 -23.0992 GPRESSAVG: 7767000 17.4317 22.4968 5.48496 21.6917 -3.01211 -12.5612 4.50864 -12.6955 -22.7485 TIMING: 7767000 CPU: 20454.8, 0.00255696/step Wall: 20454.8, 0.00255696/step, 1.58602 hours remaining, 211.902344 MB of memory in use. ENERGY: 7767000 647.2143 1865.4923 1844.6793 117.4560 -212782.7230 18139.0053 0.0000 0.0000 34477.4383 -155691.4373 298.4738 -190168.8756 -155595.9824 299.1661 -95.5933 -67.0266 562897.0940 -2.8843 -2.7763 PRESSURE: 7768000 -181.259 169.36 93.7686 169.358 -202.923 48.3055 93.7685 48.3054 -124.078 GPRESSURE: 7768000 -151.216 55.0846 25.0631 186.098 -189.65 74.3066 94.6174 112.573 -71.675 PRESSAVG: 7768000 -5.45139 10.6456 -5.50506 10.6456 42.3974 -30.3836 -5.50507 -30.3835 -13.4142 GPRESSAVG: 7768000 -5.33338 10.3166 -6.01418 10.8877 42.3849 -30.324 -4.78676 -30.8161 -13.7846 TIMING: 7768000 CPU: 20457.4, 0.00255757/step Wall: 20457.4, 0.00255757/step, 1.5857 hours remaining, 211.902344 MB of memory in use. ENERGY: 7768000 666.1427 1904.7171 1834.6987 108.2965 -212856.0911 17791.6771 0.0000 0.0000 34408.4776 -156142.0815 297.8768 -190550.5590 -156047.4593 298.5911 -169.4198 -137.5136 560076.4592 7.8439 7.7557 LDB: ============= START OF LOAD BALANCING ============== 20461.4 LDB: ============== END OF LOAD BALANCING =============== 20461.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20461.4 LDB: ============= START OF LOAD BALANCING ============== 20461.7 LDB: Largest compute 5796 load 0.022156 is 18.5% of average load 0.120060 LDB: Average compute 0.001375 is 1.1% of average load 0.120060 LDB: TIME 20461.7 LOAD: AVG 0.12006 MAX 0.166038 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.836 MB LDB: TIME 20461.7 LOAD: AVG 0.12006 MAX 0.166038 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: TIME 20461.7 LOAD: AVG 0.12006 MAX 0.166038 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: ============== END OF LOAD BALANCING =============== 20461.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20461.7 PRESSURE: 7769000 -160.057 -6.15887 -128.192 -6.15837 185.132 -78.4157 -128.193 -78.4166 -6.64883 GPRESSURE: 7769000 -146.038 -33.9404 -125.162 -98.1216 248.137 -107.173 -93.0302 -13.2363 17.1679 PRESSAVG: 7769000 -14.645 -0.554791 11.4346 -0.554803 14.8208 -31.1857 11.4346 -31.1857 12.6871 GPRESSAVG: 7769000 -15.0223 -0.385274 11.6616 -1.07962 14.6187 -31.3137 11.4561 -30.7961 13.1624 TIMING: 7769000 CPU: 20460, 0.00260586/step Wall: 20460, 0.00260586/step, 1.61491 hours remaining, 211.917969 MB of memory in use. ENERGY: 7769000 663.0289 1870.5874 1869.4240 112.3446 -212979.2001 18208.9643 0.0000 0.0000 34328.7071 -155926.1438 297.1863 -190254.8509 -155835.2468 297.8384 6.1421 39.7556 561630.7328 4.2877 4.2529 PRESSURE: 7770000 52.5308 -120.911 157.637 -120.911 -263.473 103.212 157.637 103.212 -35.3158 GPRESSURE: 7770000 68.0248 17.9152 29.7074 -118.475 -237.423 -23.2937 174.18 149.041 27.2711 PRESSAVG: 7770000 -3.81517 -24.415 13.0092 -24.415 -14.2011 0.379826 13.0092 0.379785 29.6801 GPRESSAVG: 7770000 -3.57873 -24.1317 12.7469 -24.2682 -14.3159 0.535294 12.9846 0.733852 29.4955 TIMING: 7770000 CPU: 20462.6, 0.00256176/step Wall: 20462.6, 0.00256176/step, 1.58687 hours remaining, 212.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7770000 635.5501 1882.5810 1856.2098 114.7481 -212725.2283 18057.7670 0.0000 0.0000 34445.0080 -155733.3642 298.1931 -190178.3722 -155644.8149 298.7108 -82.0860 -47.3757 562082.6473 3.8880 3.8670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7770000 WRITING COORDINATES TO RESTART FILE AT STEP 7770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7771000 157.598 7.26515 -98.9237 7.26555 -70.1612 -95.2336 -98.9228 -95.2322 -49.7017 GPRESSURE: 7771000 157.808 26.526 -56.9319 -32.633 7.89378 -100.257 -158.803 -154.836 -34.8756 PRESSAVG: 7771000 35.8528 0.109888 -0.0703209 0.109891 -20.9822 -2.65313 -0.0703017 -2.65315 21.2522 GPRESSAVG: 7771000 35.9097 0.181752 0.132381 0.452722 -21.1969 -3.18897 -0.413282 -1.9783 21.2082 TIMING: 7771000 CPU: 20465.2, 0.00260553/step Wall: 20465.2, 0.00260553/step, 1.61326 hours remaining, 212.121094 MB of memory in use. ENERGY: 7771000 619.9514 1879.1056 1852.2347 121.7114 -212833.1504 18179.4781 0.0000 0.0000 34514.1532 -155666.5158 298.7917 -190180.6691 -155571.0945 299.4350 12.5783 43.6088 561508.4693 12.0409 11.9737 PRESSURE: 7772000 44.9572 58.8781 -275.819 58.8786 59.2693 -95.9299 -275.818 -95.9283 -38.1333 GPRESSURE: 7772000 38.0805 -19.8861 -374.539 156.443 123.083 -149.701 -195.708 12.3806 -5.98583 PRESSAVG: 7772000 11.5963 -7.97549 1.01802 -7.97542 15.4154 -35.4624 1.01802 -35.4624 -13.3906 GPRESSAVG: 7772000 11.7374 -8.21486 0.375957 -7.77907 15.7555 -35.0673 1.6322 -36.0206 -13.8791 TIMING: 7772000 CPU: 20467.7, 0.00255163/step Wall: 20467.7, 0.00255163/step, 1.57917 hours remaining, 212.121094 MB of memory in use. ENERGY: 7772000 639.9317 1890.3833 1829.4975 110.6753 -212994.0589 18205.6420 0.0000 0.0000 34307.5102 -156010.4190 297.0028 -190317.9291 -155912.8050 299.2843 22.0311 51.7258 560313.6598 4.5404 4.5379 LDB: ============= START OF LOAD BALANCING ============== 20471.7 LDB: ============== END OF LOAD BALANCING =============== 20471.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20471.7 LDB: ============= START OF LOAD BALANCING ============== 20472 LDB: Largest compute 5796 load 0.023410 is 19.5% of average load 0.120028 LDB: Average compute 0.001378 is 1.1% of average load 0.120028 LDB: TIME 20472 LOAD: AVG 0.120028 MAX 0.16306 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 20472 LOAD: AVG 0.120028 MAX 0.16306 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 20472 LOAD: AVG 0.120028 MAX 0.16306 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: ============== END OF LOAD BALANCING =============== 20472 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20472 PRESSURE: 7773000 -59.8065 -62.5191 -50.5426 -62.5192 -32.9273 -98.7705 -50.5422 -98.7718 76.6413 GPRESSURE: 7773000 20.6775 -73.3246 -46.458 -131.463 -24.9823 -96.7636 -29.6039 -90.7354 99.8152 PRESSAVG: 7773000 19.6987 4.91041 2.32825 4.91044 -35.7137 -9.53774 2.32827 -9.53774 6.02435 GPRESSAVG: 7773000 19.8308 4.99451 3.4067 4.15335 -35.8564 -9.26284 1.55244 -9.75431 6.15339 TIMING: 7773000 CPU: 20470.3, 0.00257306/step Wall: 20470.3, 0.00257306/step, 1.59173 hours remaining, 210.578125 MB of memory in use. ENERGY: 7773000 604.5417 1905.6978 1826.7300 113.4829 -212558.5514 18005.0627 0.0000 0.0000 34575.9751 -155527.0611 299.3269 -190103.0362 -155434.0929 299.4041 -5.3642 31.8368 563059.4880 -3.3302 -3.2907 PRESSURE: 7774000 98.5422 -86.1027 -134.541 -86.1025 135.984 0.993032 -134.539 0.993751 24.2134 GPRESSURE: 7774000 196.262 -156.358 -128.28 -44.8721 138.681 78.9596 -121.256 -30.3478 34.0663 PRESSAVG: 7774000 -12.3997 12.1989 24.7897 12.1989 -39.0507 9.58908 24.7897 9.58907 38.5558 GPRESSAVG: 7774000 -12.5037 12.1336 24.2347 12.6943 -39.6398 9.89952 24.9024 9.61406 38.8038 TIMING: 7774000 CPU: 20472.9, 0.00255524/step Wall: 20472.9, 0.00255524/step, 1.57999 hours remaining, 210.578125 MB of memory in use. ENERGY: 7774000 622.4912 1923.6936 1842.5865 104.8322 -213354.5679 18545.4089 0.0000 0.0000 34476.6409 -155838.9146 298.4669 -190315.5555 -155752.9166 299.0773 86.2466 123.0032 562340.8464 -4.2982 -4.4466 PRESSURE: 7775000 -240.86 -19.7881 -12.599 -19.7881 -278.75 -162.67 -12.5983 -162.671 22.1854 GPRESSURE: 7775000 -137.953 -23.8191 -10.3279 -8.90471 -260.592 -130.383 -42.181 -130.262 5.87401 PRESSAVG: 7775000 -15.1002 -4.13647 -6.53921 -4.13648 -3.58227 5.59177 -6.53919 5.59176 11.8933 GPRESSAVG: 7775000 -15.305 -3.58608 -6.54487 -4.43908 -3.32945 5.11675 -6.39041 6.062 11.8768 TIMING: 7775000 CPU: 20475.4, 0.0025842/step Wall: 20475.4, 0.0025842/step, 1.59718 hours remaining, 210.578125 MB of memory in use. ENERGY: 7775000 657.1602 1912.8342 1864.1227 110.8798 -213034.7202 18129.3446 0.0000 0.0000 34448.4105 -155911.9682 298.2225 -190360.3787 -155814.2849 298.9827 -165.8082 -130.8902 562312.7379 -2.2631 -2.2526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7775000 WRITING COORDINATES TO RESTART FILE AT STEP 7775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7776000 -489.037 167.128 -4.88903 167.129 -232.755 14.6885 -4.89004 14.6877 108.606 GPRESSURE: 7776000 -436.968 155.917 -59.4656 189.449 -183.489 -23.5134 -52.8668 26.5033 107.917 PRESSAVG: 7776000 11.6684 -10.6093 35.4533 -10.6092 -17.5176 1.55881 35.4533 1.55881 20.4286 GPRESSAVG: 7776000 11.697 -10.9689 35.8809 -10.2387 -17.526 1.51723 35.7406 1.04202 20.4295 TIMING: 7776000 CPU: 20478, 0.00260564/step Wall: 20478, 0.00260564/step, 1.60971 hours remaining, 210.578125 MB of memory in use. ENERGY: 7776000 664.9846 1881.7027 1822.4076 108.7216 -212741.2741 17931.0905 0.0000 0.0000 34497.9060 -155834.4610 298.6510 -190332.3670 -155734.5781 298.8498 -204.3955 -170.8464 564156.6939 4.8598 4.8668 LDB: ============= START OF LOAD BALANCING ============== 20482.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20482.1 LDB: =============== DONE WITH MIGRATION ================ 20482.1 LDB: ============= START OF LOAD BALANCING ============== 20482.3 LDB: Largest compute 5796 load 0.024819 is 20.7% of average load 0.120096 LDB: Average compute 0.001384 is 1.2% of average load 0.120096 LDB: TIME 20482.3 LOAD: AVG 0.120096 MAX 0.161044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 20482.3 LOAD: AVG 0.120096 MAX 0.161044 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: TIME 20482.3 LOAD: AVG 0.120096 MAX 0.161044 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: ============== END OF LOAD BALANCING =============== 20482.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20482.3 PRESSURE: 7777000 8.08595 -117.404 35.1522 -117.404 26.2746 -96.2332 35.1513 -96.2316 186.555 GPRESSURE: 7777000 49.7952 -152.516 29.4162 -107.238 83.9765 30.2215 9.74304 -106.897 185.087 PRESSAVG: 7777000 6.97385 10.144 16.9882 10.144 -21.2241 -27.3908 16.9882 -27.3908 -2.70218 GPRESSAVG: 7777000 6.8507 10.5703 16.4648 9.64203 -21.0014 -27.2668 17.1133 -27.1513 -2.7191 TIMING: 7777000 CPU: 20480.6, 0.0025743/step Wall: 20480.6, 0.0025743/step, 1.58963 hours remaining, 211.089844 MB of memory in use. ENERGY: 7777000 655.3935 1896.9330 1843.6696 87.8884 -213127.0623 18321.6586 0.0000 0.0000 34626.3634 -155695.1559 299.7631 -190321.5193 -155598.0888 299.1077 73.6385 106.2862 561700.1508 -5.6508 -5.6233 PRESSURE: 7778000 35.1186 113.462 -14.0149 113.462 5.0844 -45.8331 -14.0151 -45.8327 80.2947 GPRESSURE: 7778000 38.8968 157.22 71.8394 125.384 93.2879 -13.5092 -45.4095 -84.6332 89.2511 PRESSAVG: 7778000 23.3243 -7.93563 22.0905 -7.93564 -32.1459 -3.78259 22.0905 -3.78254 28.7554 GPRESSAVG: 7778000 23.2097 -8.25377 22.2347 -7.79486 -32.2295 -3.53262 22.2354 -3.63666 28.7058 TIMING: 7778000 CPU: 20483.2, 0.00255512/step Wall: 20483.2, 0.00255512/step, 1.57708 hours remaining, 211.089844 MB of memory in use. ENERGY: 7778000 654.5989 1891.1267 1810.2399 106.5842 -212947.7925 18213.4531 0.0000 0.0000 34330.5767 -155941.2131 297.2024 -190271.7898 -155839.8916 299.4880 40.1659 73.8119 562232.0178 6.6446 6.5620 PRESSURE: 7779000 -113.272 -138.314 -9.72523 -138.313 -332.857 91.1796 -9.72462 91.1791 47.6403 GPRESSURE: 7779000 -107.634 -245.137 -31.0037 -43.8304 -290.992 37.152 12.7696 148.874 85.9713 PRESSAVG: 7779000 -25.2205 0.102347 8.931 0.102386 4.75648 -2.94993 8.93096 -2.94991 30.3661 GPRESSAVG: 7779000 -25.2425 0.248928 9.29415 0.29635 4.58521 -3.05079 8.23971 -2.96317 30.3508 TIMING: 7779000 CPU: 20485.7, 0.00255282/step Wall: 20485.7, 0.00255282/step, 1.57495 hours remaining, 211.089844 MB of memory in use. ENERGY: 7779000 641.7620 1893.5003 1840.1177 106.1920 -213085.6607 18137.4824 0.0000 0.0000 34623.7131 -155842.8931 299.7401 -190466.6062 -155745.4315 299.3874 -132.8297 -104.2182 563556.8199 3.3007 3.2312 PRESSURE: 7780000 -176.75 52.6233 -54.2553 52.6234 -160.3 8.06524 -54.256 8.06508 -49.8977 GPRESSURE: 7780000 -174.422 77.0986 -44.6012 3.44687 -108.598 14.8861 -12.1043 52.7274 -1.03102 PRESSAVG: 7780000 -37.1397 21.1552 13.5851 21.1552 3.66704 -20.2358 13.585 -20.2358 20.1127 GPRESSAVG: 7780000 -36.9978 20.9838 13.0422 21.0366 3.53861 -20.1822 14.1252 -20.2471 20.0096 TIMING: 7780000 CPU: 20488.3, 0.00258885/step Wall: 20488.3, 0.00258885/step, 1.59646 hours remaining, 211.089844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7780000 625.9819 1899.9674 1849.0372 98.0029 -212914.5412 18049.5328 0.0000 0.0000 34582.8954 -155809.1236 299.3868 -190392.0190 -155711.7075 298.5879 -128.9825 -94.6837 562411.9288 -4.4533 -4.4832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7780000 WRITING COORDINATES TO RESTART FILE AT STEP 7780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20492.4 LDB: ============== END OF LOAD BALANCING =============== 20492.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20492.4 LDB: ============= START OF LOAD BALANCING ============== 20492.7 LDB: Largest compute 5796 load 0.025491 is 21.2% of average load 0.120065 LDB: Average compute 0.001385 is 1.2% of average load 0.120065 LDB: TIME 20492.7 LOAD: AVG 0.120065 MAX 0.158656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 20492.7 LOAD: AVG 0.120065 MAX 0.158656 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.414 MB LDB: TIME 20492.7 LOAD: AVG 0.120065 MAX 0.158656 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.414 MB LDB: ============== END OF LOAD BALANCING =============== 20492.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20492.7 PRESSURE: 7781000 269.666 3.42484 -47.621 3.42631 14.149 39.379 -47.6214 39.378 -195.785 GPRESSURE: 7781000 298.906 18.8463 -109.481 -6.55838 25.392 27.5451 -36.7579 77.8424 -138.176 PRESSAVG: 7781000 -67.2782 3.45676 2.89875 3.45676 17.5125 14.6034 2.89874 14.6035 52.3291 GPRESSAVG: 7781000 -67.3762 3.72566 2.81622 3.55485 17.4439 14.2856 3.27507 14.831 52.4572 TIMING: 7781000 CPU: 20491, 0.00267259/step Wall: 20491, 0.00267259/step, 1.64736 hours remaining, 210.535156 MB of memory in use. ENERGY: 7781000 663.4224 1873.3436 1800.8734 100.9297 -212876.7068 18121.8009 0.0000 0.0000 34459.7760 -155856.5608 298.3209 -190316.3368 -155766.9841 299.0687 29.3434 62.0406 562874.0792 0.8545 0.8417 PRESSURE: 7782000 -295.311 -65.6912 -145.639 -65.6914 3.73258 80.6729 -145.639 80.6715 -70.4867 GPRESSURE: 7782000 -198.494 -33.7299 -116.447 -100.305 13.2097 68.3162 -167.654 156.309 -81.1304 PRESSAVG: 7782000 -9.46014 -16.8703 -10.5852 -16.8703 15.312 -20.3906 -10.5852 -20.3906 5.49912 GPRESSAVG: 7782000 -9.32552 -17.1116 -10.2396 -17.0369 15.0489 -20.104 -11.3675 -20.5293 5.55094 TIMING: 7782000 CPU: 20493.6, 0.0025736/step Wall: 20493.6, 0.0025736/step, 1.58562 hours remaining, 210.738281 MB of memory in use. ENERGY: 7782000 660.0540 1959.1052 1823.9366 104.8729 -212810.0748 18075.4835 0.0000 0.0000 34595.3206 -155591.3020 299.4943 -190186.6226 -155495.3683 299.5249 -120.6883 -88.8047 563355.7797 3.7837 3.7581 PRESSURE: 7783000 -139.745 -14.5014 -30.1788 -14.503 -5.41729 11.4914 -30.1783 11.4913 -60.3386 GPRESSURE: 7783000 -47.9107 37.1564 -26.1115 27.309 34.1262 -18.5592 -58.2472 37.7853 -95.3954 PRESSAVG: 7783000 5.3052 -8.38823 -17.2609 -8.38827 8.89561 -27.0385 -17.2609 -27.0385 -22.8521 GPRESSAVG: 7783000 5.31805 -8.18885 -17.557 -8.47942 9.46285 -27.1065 -17.0808 -27.3419 -23.2029 TIMING: 7783000 CPU: 20496.2, 0.00263088/step Wall: 20496.2, 0.00263088/step, 1.62019 hours remaining, 210.738281 MB of memory in use. ENERGY: 7783000 621.6434 1848.4362 1824.7134 111.9926 -212706.5478 18086.8833 0.0000 0.0000 34664.6986 -155548.1803 300.0950 -190212.8789 -155450.3259 299.5954 -68.5002 -36.3933 562832.9109 -2.8838 -2.8073 PRESSURE: 7784000 -307.066 158.016 14.4573 158.015 -261.699 -59.0556 14.4575 -59.0544 -151.292 GPRESSURE: 7784000 -296.396 192.657 -7.21714 130.471 -211.896 -48.463 88.6489 -92.494 -97.2293 PRESSAVG: 7784000 10.4351 2.2831 -13.3824 2.28309 7.81123 -14.7039 -13.3824 -14.7039 -20.3692 GPRESSAVG: 7784000 10.5978 2.26543 -13.1818 2.42034 7.33588 -14.8824 -13.4202 -14.4565 -20.1529 TIMING: 7784000 CPU: 20498.8, 0.0025602/step Wall: 20498.8, 0.0025602/step, 1.57594 hours remaining, 210.738281 MB of memory in use. ENERGY: 7784000 653.0999 1892.0678 1833.2712 112.7727 -213054.1032 18003.8112 0.0000 0.0000 34774.6172 -155784.4632 301.0465 -190559.0803 -155692.7004 299.5904 -240.0193 -201.8404 561741.5617 -0.7076 -0.7397 LDB: ============= START OF LOAD BALANCING ============== 20502.8 LDB: ============== END OF LOAD BALANCING =============== 20502.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20502.8 LDB: ============= START OF LOAD BALANCING ============== 20503 LDB: Largest compute 5796 load 0.023449 is 19.5% of average load 0.120074 LDB: Average compute 0.001387 is 1.2% of average load 0.120074 LDB: TIME 20503 LOAD: AVG 0.120074 MAX 0.162062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.816 MB LDB: TIME 20503 LOAD: AVG 0.120074 MAX 0.162062 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.816 MB LDB: TIME 20503 LOAD: AVG 0.120074 MAX 0.162062 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20503 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20503 PRESSURE: 7785000 -161.121 17.2757 -107.003 17.2747 27.2981 -11.3358 -107.002 -11.3367 -266.327 GPRESSURE: 7785000 -120.868 9.80543 -126.963 18.931 70.2722 -9.99571 -133.989 32.8432 -257.232 PRESSAVG: 7785000 -13.3824 0.608809 6.42505 0.608809 28.4837 30.1042 6.42506 30.1042 -5.10387 GPRESSAVG: 7785000 -13.3134 0.911842 6.12492 0.416251 28.5284 30.1093 6.41372 29.8922 -5.18609 TIMING: 7785000 CPU: 20501.4, 0.00259674/step Wall: 20501.4, 0.00259674/step, 1.59771 hours remaining, 210.261719 MB of memory in use. ENERGY: 7785000 650.2607 1909.1482 1838.9870 106.2699 -212801.1124 17810.9487 0.0000 0.0000 34671.1715 -155814.3262 300.1510 -190485.4978 -155716.9453 298.8014 -133.3834 -102.6092 561049.9310 3.3325 3.3430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7785000 WRITING COORDINATES TO RESTART FILE AT STEP 7785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7786000 74.5363 -179.559 -111.982 -179.558 196.965 -40.7986 -111.982 -40.7984 51.145 GPRESSURE: 7786000 66.3968 -80.6884 -55.6898 -212.526 220.984 -159.445 -32.0088 -23.0514 127.817 PRESSAVG: 7786000 -6.66109 -12.7228 -0.146176 -12.7228 6.2145 2.80103 -0.146153 2.80094 -4.27979 GPRESSAVG: 7786000 -6.79822 -12.8823 -0.318694 -12.6712 6.39802 2.52667 -0.0976573 2.89415 -4.60833 TIMING: 7786000 CPU: 20503.9, 0.00258604/step Wall: 20503.9, 0.00258604/step, 1.59041 hours remaining, 210.261719 MB of memory in use. ENERGY: 7786000 621.3414 1905.1407 1814.5519 96.4882 -212963.0234 18373.2828 0.0000 0.0000 34420.5155 -155731.7028 297.9810 -190152.2183 -155637.9752 299.6251 107.5487 138.3994 562053.1258 -1.5755 -1.6695 PRESSURE: 7787000 -158.966 -64.2453 77.0855 -64.2457 75.8596 6.00104 77.0855 6.00249 -187.607 GPRESSURE: 7787000 -123.127 -20.1404 59.322 -53.4957 128.128 17.0958 107.043 -6.48721 -191.688 PRESSAVG: 7787000 -36.8854 -15.0552 -6.45609 -15.0552 14.7174 -3.77774 -6.45609 -3.77778 10.0146 GPRESSAVG: 7787000 -36.9967 -15.3965 -6.3535 -15.4798 14.8809 -3.65228 -6.96541 -4.03692 9.9246 TIMING: 7787000 CPU: 20506.5, 0.00256021/step Wall: 20506.5, 0.00256021/step, 1.57382 hours remaining, 210.261719 MB of memory in use. ENERGY: 7787000 626.3373 1887.2203 1836.1385 114.7792 -212381.4779 17951.6612 0.0000 0.0000 34557.9048 -155407.4366 299.1704 -189965.3414 -155308.6811 299.5650 -90.2375 -62.2289 563849.1555 -4.0511 -4.0637 PRESSURE: 7788000 -246.32 63.2854 -65.9429 63.2845 -248.334 -1.28413 -65.9434 -1.28397 -142.959 GPRESSURE: 7788000 -264.073 13.4475 -20.9511 115.045 -182.486 46.3144 -132.559 -5.59639 -82.4058 PRESSAVG: 7788000 -12.8366 -16.8453 31.8354 -16.8453 2.12387 -23.5111 31.8354 -23.511 25.5005 GPRESSAVG: 7788000 -12.6845 -16.7191 31.6793 -16.6724 1.89252 -23.9511 32.065 -23.4351 25.3934 TIMING: 7788000 CPU: 20509.1, 0.00256017/step Wall: 20509.1, 0.00256017/step, 1.57308 hours remaining, 210.261719 MB of memory in use. ENERGY: 7788000 673.4144 1892.9831 1820.7664 102.3741 -212268.2348 17754.8785 0.0000 0.0000 34418.5363 -155605.2820 297.9639 -190023.8184 -155510.5634 299.7038 -212.5374 -176.3216 563123.7422 4.9292 4.8672 LDB: ============= START OF LOAD BALANCING ============== 20513.1 LDB: ============== END OF LOAD BALANCING =============== 20513.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20513.1 LDB: ============= START OF LOAD BALANCING ============== 20513.3 LDB: Largest compute 5796 load 0.024154 is 20.1% of average load 0.120181 LDB: Average compute 0.001383 is 1.2% of average load 0.120181 LDB: TIME 20513.3 LOAD: AVG 0.120181 MAX 0.161343 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.52 MB LDB: TIME 20513.3 LOAD: AVG 0.120181 MAX 0.161343 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 20513.3 LOAD: AVG 0.120181 MAX 0.161343 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20513.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20513.3 PRESSURE: 7789000 57.6161 -4.08106 -30.2552 -4.08087 243.231 18.8073 -30.2552 18.8072 124.491 GPRESSURE: 7789000 86.4075 14.802 -32.7726 -17.9785 323.834 97.221 -12.8696 69.3539 116.159 PRESSAVG: 7789000 13.2874 -5.89973 3.16101 -5.89974 9.78572 -42.0593 3.16101 -42.0593 -23.7993 GPRESSAVG: 7789000 12.8688 -5.78842 3.59772 -5.88553 9.93634 -41.5039 3.28634 -41.9159 -23.4833 TIMING: 7789000 CPU: 20511.6, 0.00257575/step Wall: 20511.6, 0.00257575/step, 1.58194 hours remaining, 210.632812 MB of memory in use. ENERGY: 7789000 666.1393 1908.8204 1813.2175 102.3972 -213171.0197 18441.3001 0.0000 0.0000 34568.3420 -155670.8032 299.2608 -190239.1452 -155576.5263 299.7487 141.7791 175.4668 560984.1716 -0.2421 -0.2261 PRESSURE: 7790000 -37.6269 26.0968 -15.5248 26.0972 54.3526 -302.872 -15.5252 -302.872 -37.6305 GPRESSURE: 7790000 -14.9514 -32.4055 25.2317 37.2369 122.345 -295.991 50.521 -323.397 -31.4243 PRESSAVG: 7790000 10.6548 10.2559 -4.35276 10.2559 9.92149 -29.1902 -4.35279 -29.1902 -18.0327 GPRESSAVG: 7790000 10.5351 10.4334 -4.45586 10.2852 9.82099 -29.731 -4.44683 -29.4511 -18.2093 TIMING: 7790000 CPU: 20514.2, 0.00255785/step Wall: 20514.2, 0.00255785/step, 1.57023 hours remaining, 210.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7790000 637.8182 1857.1663 1807.0019 99.8222 -213031.2928 18208.8830 0.0000 0.0000 34838.2956 -155582.3057 301.5978 -190420.6012 -155489.3846 299.8425 -6.9682 25.3230 562564.2861 0.8479 0.7156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7790000 WRITING COORDINATES TO RESTART FILE AT STEP 7790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7791000 -196.738 -141.865 -38.5753 -141.865 -176.65 -60.8673 -38.5749 -60.8673 -222.661 GPRESSURE: 7791000 -163.395 -186.113 -28.7479 -80.1546 -142.147 -59.9635 -142.57 -80.0644 -186.487 PRESSAVG: 7791000 -13.3973 -9.9075 4.46628 -9.90753 9.84796 -3.89191 4.46628 -3.8919 3.30935 GPRESSAVG: 7791000 -12.93 -9.84588 4.03289 -10.3658 9.74226 -3.54677 4.44916 -4.28195 3.00477 TIMING: 7791000 CPU: 20516.8, 0.00258018/step Wall: 20516.8, 0.00258018/step, 1.58323 hours remaining, 210.632812 MB of memory in use. ENERGY: 7791000 655.1653 1928.6901 1830.2916 124.4800 -212596.8810 18066.9700 0.0000 0.0000 34603.9854 -155387.2986 299.5694 -189991.2840 -155289.6175 300.1322 -198.6830 -164.0094 563756.2876 -0.0800 -0.0610 PRESSURE: 7792000 126.343 -1.91222 2.65379 -1.91065 66.9903 -132.405 2.65258 -132.406 -130.381 GPRESSURE: 7792000 188.732 -30.1717 63.2305 48.3488 90.3047 -114.636 -70.1202 -153.993 -125.129 PRESSAVG: 7792000 -6.67184 -26.6835 -9.37486 -26.6835 30.1582 -15.7248 -9.37486 -15.7248 6.95023 GPRESSAVG: 7792000 -6.82343 -27.2174 -9.32789 -26.2545 30.0536 -15.7911 -9.51197 -15.4504 7.13394 TIMING: 7792000 CPU: 20519.3, 0.00255494/step Wall: 20519.3, 0.00255494/step, 1.56703 hours remaining, 210.632812 MB of memory in use. ENERGY: 7792000 678.8986 1938.9207 1854.0101 101.6437 -212999.3175 18301.0147 0.0000 0.0000 34595.6367 -155529.1931 299.4971 -190124.8297 -155433.7894 300.2847 20.9840 51.3027 561511.0562 10.1455 10.1214 LDB: ============= START OF LOAD BALANCING ============== 20523.3 LDB: ============== END OF LOAD BALANCING =============== 20523.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20523.3 LDB: ============= START OF LOAD BALANCING ============== 20523.6 LDB: Largest compute 5796 load 0.023108 is 19.3% of average load 0.120021 LDB: Average compute 0.001380 is 1.1% of average load 0.120021 LDB: TIME 20523.6 LOAD: AVG 0.120021 MAX 0.16093 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.406 MB LDB: TIME 20523.6 LOAD: AVG 0.120021 MAX 0.16093 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: TIME 20523.6 LOAD: AVG 0.120021 MAX 0.16093 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: ============== END OF LOAD BALANCING =============== 20523.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20523.6 PRESSURE: 7793000 -100.97 -93.0559 -141.132 -93.056 13.982 145.753 -141.132 145.753 -161.631 GPRESSURE: 7793000 -25.3571 -78.0081 -50.1647 -97.7005 56.1224 114.056 -79.2856 147.892 -168.281 PRESSAVG: 7793000 -3.95245 5.38541 -0.963345 5.38541 -11.0461 1.64364 -0.963317 1.64363 13.4505 GPRESSAVG: 7793000 -4.09131 5.93666 -0.161984 4.99843 -11.0323 1.50364 -1.61242 1.73977 13.3397 TIMING: 7793000 CPU: 20521.9, 0.00256569/step Wall: 20521.9, 0.00256569/step, 1.57291 hours remaining, 210.578125 MB of memory in use. ENERGY: 7793000 596.6237 1850.6684 1864.1143 111.4759 -212774.3986 18077.2070 0.0000 0.0000 34678.2692 -155596.0401 300.2124 -190274.3094 -155501.2578 299.5653 -82.8728 -45.8388 564975.0987 -0.5160 -0.5946 PRESSURE: 7794000 -79.6978 44.9468 -93.0186 44.9459 18.6892 -31.182 -93.0177 -31.1821 -24.0599 GPRESSURE: 7794000 -21.4009 105.638 -5.68003 78.1101 75.556 -50.6071 -153.87 -86.7465 -34.4739 PRESSAVG: 7794000 7.65362 4.39182 -3.33726 4.39182 -7.31624 27.419 -3.33726 27.419 10.1933 GPRESSAVG: 7794000 7.76202 4.06296 -3.44457 4.67589 -7.50938 27.1407 -2.95857 27.6804 10.5246 TIMING: 7794000 CPU: 20524.4, 0.00255556/step Wall: 20524.4, 0.00255556/step, 1.56599 hours remaining, 210.578125 MB of memory in use. ENERGY: 7794000 649.6027 1916.7302 1838.8432 108.0837 -213372.8469 18343.3227 0.0000 0.0000 34527.9114 -155988.3530 298.9108 -190516.2644 -155888.2390 299.1114 -28.3562 6.5604 562606.0616 3.5102 3.5924 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7795000 WRITING COORDINATES TO RESTART FILE AT STEP 7795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7795000 -76.046 168.537 159.8 168.538 154.083 166.295 159.8 166.297 175.613 GPRESSURE: 7795000 -5.34256 182.866 222.861 177.339 184.947 133.968 139.696 169.383 180.615 PRESSAVG: 7795000 5.2807 -9.09268 21.5861 -9.09267 -6.91322 -25.1663 21.5861 -25.1663 -0.0119811 GPRESSAVG: 7795000 4.8496 -9.12808 21.3414 -9.15883 -6.58643 -24.6565 22.0828 -25.5384 -0.123612 TIMING: 7795000 CPU: 20527.1, 0.00261232/step Wall: 20527.1, 0.00261232/step, 1.60005 hours remaining, 210.578125 MB of memory in use. ENERGY: 7795000 660.4354 1838.2867 1839.4187 114.0015 -213118.4211 18413.1707 0.0000 0.0000 34646.3767 -155606.7315 299.9363 -190253.1082 -155512.0436 298.8368 84.5500 120.0732 561623.1640 -0.5482 -0.6201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7795000 PRESSURE: 7796000 322.628 105.158 -167.97 105.159 -32.2979 -52.566 -167.969 -52.565 181.306 GPRESSURE: 7796000 358.741 219.102 -189.013 60.5501 -18.4629 -61.5518 -193.507 -12.5473 226.339 PRESSAVG: 7796000 19.3472 18.6232 -21.7891 18.6232 -30.3771 15.4169 -21.7891 15.4169 1.05169 GPRESSAVG: 7796000 19.7532 18.4595 -22.166 18.5579 -30.4822 15.2834 -22.028 15.4169 1.05165 TIMING: 7796000 CPU: 20529.6, 0.002565/step Wall: 20529.6, 0.002565/step, 1.57035 hours remaining, 210.578125 MB of memory in use. ENERGY: 7796000 639.8243 1879.1368 1843.3895 104.4758 -213273.2285 18268.6295 0.0000 0.0000 34758.0145 -155779.7580 300.9028 -190537.7725 -155679.9421 299.8545 157.2120 188.8723 561215.8115 -3.3261 -3.2258 LDB: ============= START OF LOAD BALANCING ============== 20533.6 LDB: ============== END OF LOAD BALANCING =============== 20533.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20533.6 LDB: ============= START OF LOAD BALANCING ============== 20533.9 LDB: Largest compute 5795 load 0.023118 is 19.3% of average load 0.120081 LDB: Average compute 0.001378 is 1.1% of average load 0.120081 LDB: TIME 20533.9 LOAD: AVG 0.120081 MAX 0.161454 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.66 MB LDB: TIME 20533.9 LOAD: AVG 0.120081 MAX 0.161454 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.73 MB LDB: TIME 20533.9 LOAD: AVG 0.120081 MAX 0.161454 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.73 MB LDB: ============== END OF LOAD BALANCING =============== 20533.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20533.9 PRESSURE: 7797000 97.6339 30.9175 187.575 30.9191 16.8476 -13.3928 187.575 -13.3932 -61.7991 GPRESSURE: 7797000 120.038 55.9341 163.165 11.8319 86.2734 -37.0108 201.501 3.95839 -41.9018 PRESSAVG: 7797000 -10.8063 -31.2204 -30.4239 -31.2204 2.60381 22.098 -30.4238 22.098 36.0726 GPRESSAVG: 7797000 -10.6001 -31.0292 -30.3677 -31.4701 2.5646 22.3408 -30.4236 21.9905 36.1832 TIMING: 7797000 CPU: 20532.2, 0.00257354/step Wall: 20532.2, 0.00257354/step, 1.57486 hours remaining, 210.578125 MB of memory in use. ENERGY: 7797000 617.9388 1955.4325 1829.6453 107.4415 -213210.0805 18198.4708 0.0000 0.0000 34515.8907 -155985.2610 298.8067 -190501.1517 -155886.0879 298.8973 17.5608 54.8033 562141.6630 9.2900 9.3826 PRESSURE: 7798000 -176.082 2.70938 -228.855 2.70929 -177.28 -108.402 -228.856 -108.403 -189.757 GPRESSURE: 7798000 -109.903 -58.1105 -133.951 20.9283 -136.457 -126.907 -275.402 -98.1972 -189.366 PRESSAVG: 7798000 -1.62131 -18.3101 -17.4551 -18.3101 43.1604 -1.95473 -17.4551 -1.95473 -30.5137 GPRESSAVG: 7798000 -1.67388 -18.7519 -17.5973 -17.8401 43.0266 -2.08245 -18.0391 -1.66592 -30.5643 TIMING: 7798000 CPU: 20534.8, 0.00255608/step Wall: 20534.8, 0.00255608/step, 1.56347 hours remaining, 210.578125 MB of memory in use. ENERGY: 7798000 671.2644 1872.8020 1823.0825 112.2296 -212795.5769 17907.5359 0.0000 0.0000 34421.6853 -155986.9771 297.9912 -190408.6624 -155899.3581 298.2454 -181.0397 -145.2418 561655.8685 3.6751 3.5962 PRESSURE: 7799000 135.906 34.2627 146.626 34.261 202.949 55.869 146.626 55.8679 331.557 GPRESSURE: 7799000 181.75 -9.18861 203.492 73.5687 254.16 91.8553 124.517 53.1021 318.443 PRESSAVG: 7799000 16.5157 -15.6719 0.434679 -15.6719 28.1112 8.8932 0.434682 8.89312 -29.4284 GPRESSAVG: 7799000 16.1465 -15.3722 0.662147 -15.859 28.1687 8.71522 0.528907 9.15509 -29.1187 TIMING: 7799000 CPU: 20537.3, 0.00256865/step Wall: 20537.3, 0.00256865/step, 1.57044 hours remaining, 210.578125 MB of memory in use. ENERGY: 7799000 649.9490 1888.0112 1829.7764 106.3459 -213463.8265 18639.4573 0.0000 0.0000 34380.3099 -155969.9769 297.6330 -190350.2868 -155875.4827 298.6269 223.4709 251.4513 561628.9686 5.0662 5.0655 PRESSURE: 7800000 -41.6315 73.0945 -234.506 73.0941 -161.957 -17.6251 -234.506 -17.6239 -170.962 GPRESSURE: 7800000 -34.9889 58.4817 -219.411 143.574 -108.357 -7.45053 -209.143 58.6959 -138.3 PRESSAVG: 7800000 -10.3752 5.01915 1.72927 5.01909 -9.5401 2.01013 1.72924 2.0101 25.6178 GPRESSAVG: 7800000 -10.3346 5.40268 1.46752 4.73511 -9.34938 2.14874 1.89353 1.55041 25.6388 TIMING: 7800000 CPU: 20539.9, 0.00256345/step Wall: 20539.9, 0.00256345/step, 1.56655 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7800000 662.6035 1921.4995 1829.7092 100.8532 -213364.4592 18184.3351 0.0000 0.0000 34707.3870 -155958.0718 300.4645 -190665.4588 -155869.9139 298.4069 -124.8500 -93.8820 559376.7002 1.9008 1.9849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7800000 WRITING COORDINATES TO RESTART FILE AT STEP 7800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20544 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20544 LDB: =============== DONE WITH MIGRATION ================ 20544 LDB: ============= START OF LOAD BALANCING ============== 20544.2 LDB: Largest compute 5796 load 0.023921 is 19.9% of average load 0.120069 LDB: Average compute 0.001381 is 1.2% of average load 0.120069 LDB: TIME 20544.2 LOAD: AVG 0.120069 MAX 0.160241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 20544.2 LOAD: AVG 0.120069 MAX 0.160241 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 20544.2 LOAD: AVG 0.120069 MAX 0.160241 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20544.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20544.2 PRESSURE: 7801000 -337.577 -132.777 45.8622 -132.776 -79.4148 -82.5157 45.862 -82.5147 -220.803 GPRESSURE: 7801000 -253.974 -90.9877 105.29 -101.979 -98.3989 -83.7866 16.7132 -50.3112 -184.603 PRESSAVG: 7801000 13.2971 -14.1304 8.11861 -14.1304 -30.2098 13.1275 8.11864 13.1276 14.9126 GPRESSAVG: 7801000 13.3788 -14.7532 8.48462 -14.1718 -30.2257 13.0182 7.88968 13.5338 14.6955 TIMING: 7801000 CPU: 20542.5, 0.00262696/step Wall: 20542.5, 0.00262696/step, 1.60463 hours remaining, 211.277344 MB of memory in use. ENERGY: 7801000 646.4087 1931.4084 1834.3870 100.0156 -213140.8666 18133.0692 0.0000 0.0000 34413.6752 -156081.9024 297.9218 -190495.5777 -155995.2346 298.4358 -212.5984 -178.9920 563639.5597 -0.6667 -0.7171 PRESSURE: 7802000 145.225 68.213 21.146 68.2131 -68.1247 -23.1895 21.1455 -23.1884 -272.615 GPRESSURE: 7802000 172.069 86.211 90.3051 79.6313 -44.4366 -109.764 -60.3454 54.3804 -226.35 PRESSAVG: 7802000 -31.2777 33.6222 -7.49614 33.6223 35.6504 23.112 -7.49618 23.1119 -1.10567 GPRESSAVG: 7802000 -31.3281 33.8511 -7.94548 34.1277 35.5317 22.9643 -7.23431 22.9426 -0.958068 TIMING: 7802000 CPU: 20545.1, 0.00258338/step Wall: 20545.1, 0.00258338/step, 1.5773 hours remaining, 211.277344 MB of memory in use. ENERGY: 7802000 633.7106 1817.6679 1841.3780 108.1436 -213097.9713 18161.1563 0.0000 0.0000 34248.6930 -156287.2218 296.4936 -190535.9148 -156194.6290 298.2493 -65.1714 -32.9059 562262.5474 1.0890 1.0818 PRESSURE: 7803000 -237.186 -117.585 -19.7641 -117.585 -241.541 8.36601 -19.765 8.36515 90.8055 GPRESSURE: 7803000 -171.38 -78.0351 -71.8672 -88.776 -207.468 31.4514 -90.1551 -18.2182 91.811 PRESSAVG: 7803000 -5.62284 -7.90191 21.8129 -7.90191 28.9235 1.05989 21.8129 1.05993 -13.441 GPRESSAVG: 7803000 -5.35539 -7.6034 21.6584 -7.97075 28.6811 1.3669 21.7606 0.842285 -13.6271 TIMING: 7803000 CPU: 20547.7, 0.00256025/step Wall: 20547.7, 0.00256025/step, 1.56246 hours remaining, 211.277344 MB of memory in use. ENERGY: 7803000 617.2495 1813.2283 1839.4830 112.2024 -213009.6889 18030.5659 0.0000 0.0000 34609.6094 -155987.3503 299.6180 -190596.9598 -155892.5667 298.2297 -129.3073 -95.6789 561434.3682 3.2865 3.2329 PRESSURE: 7804000 -45.575 -113.682 -29.563 -113.681 -128.736 65.314 -29.564 65.3146 -206.929 GPRESSURE: 7804000 -22.902 -57.0191 42.2264 -112.8 -81.0772 74.9679 -108.68 119.326 -187.382 PRESSAVG: 7804000 9.36077 20.4626 24.5457 20.4626 -17.9179 -0.997021 24.5457 -0.997006 16.4276 GPRESSAVG: 7804000 9.17445 20.4687 24.6535 20.2261 -17.7113 -1.07764 24.247 -0.936439 16.4307 TIMING: 7804000 CPU: 20550.2, 0.00256646/step Wall: 20550.2, 0.00256646/step, 1.56554 hours remaining, 211.277344 MB of memory in use. ENERGY: 7804000 636.3877 1815.9723 1855.1948 104.1082 -212871.2040 18120.7236 0.0000 0.0000 34708.4437 -155630.3738 300.4737 -190338.8175 -155533.5071 298.8903 -127.0802 -97.1202 563552.1118 2.6235 2.6313 LDB: ============= START OF LOAD BALANCING ============== 20554.2 LDB: ============== END OF LOAD BALANCING =============== 20554.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20554.2 LDB: ============= START OF LOAD BALANCING ============== 20554.5 LDB: Largest compute 5796 load 0.023780 is 19.8% of average load 0.119988 LDB: Average compute 0.001381 is 1.2% of average load 0.119988 LDB: TIME 20554.5 LOAD: AVG 0.119988 MAX 0.162341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 20554.5 LOAD: AVG 0.119988 MAX 0.162341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 20554.5 LOAD: AVG 0.119988 MAX 0.162341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20554.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20554.5 PRESSURE: 7805000 95.1451 5.81112 -105.411 5.81102 -50.7337 108.035 -105.411 108.033 -78.6246 GPRESSURE: 7805000 92.6217 40.5277 -75.2236 -10.9985 -16.6547 30.6515 -189.053 150.669 -20.2904 PRESSAVG: 7805000 -28.9359 -8.71088 -19.2445 -8.71089 21.65 -31.5968 -19.2445 -31.5968 4.15615 GPRESSAVG: 7805000 -28.6955 -9.23122 -19.183 -8.34779 21.5515 -31.52 -19.1159 -31.4243 4.00479 TIMING: 7805000 CPU: 20552.8, 0.00258192/step Wall: 20552.8, 0.00258192/step, 1.57425 hours remaining, 210.066406 MB of memory in use. ENERGY: 7805000 649.3528 1956.0696 1841.4922 102.3751 -213099.3232 18185.0823 0.0000 0.0000 34680.0374 -155684.9138 300.2277 -190364.9512 -155590.2643 299.4985 -11.4044 18.5589 562647.7999 -1.0432 -1.0464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7805000 WRITING COORDINATES TO RESTART FILE AT STEP 7805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7806000 101.488 -25.0626 237.133 -25.0639 -193.382 172.604 237.132 172.604 -270.68 GPRESSURE: 7806000 113.035 83.0913 254.892 -121.306 -137.581 147.187 151.59 207.921 -219.378 PRESSAVG: 7806000 35.8156 -38.1406 -11.8583 -38.1406 1.02257 25.2899 -11.8583 25.2899 -47.4372 GPRESSAVG: 7806000 35.9832 -38.3277 -12.2343 -38.0237 0.980804 25.5521 -11.6356 25.1618 -47.3309 TIMING: 7806000 CPU: 20555.4, 0.00257943/step Wall: 20555.4, 0.00257943/step, 1.57202 hours remaining, 210.191406 MB of memory in use. ENERGY: 7806000 681.2422 1839.2416 1836.4453 116.5546 -213251.3062 18217.0347 0.0000 0.0000 34610.2128 -155950.5750 299.6233 -190560.7878 -155848.6856 298.9533 -120.8579 -81.3078 561725.7399 -3.5330 -3.4556 PRESSURE: 7807000 18.1029 -14.3873 -65.2418 -14.3866 -7.34733 -125.98 -65.2423 -125.982 -110.219 GPRESSURE: 7807000 50.349 -62.5469 -102.518 -50.5986 5.49898 -99.4531 -39.0751 -237.504 -57.2426 PRESSAVG: 7807000 15.0694 12.3609 -43.7749 12.3609 2.11505 30.2478 -43.7749 30.2478 -33.4037 GPRESSAVG: 7807000 14.9028 12.2554 -44.1277 11.9878 2.40563 30.0092 -43.8503 30.2241 -33.5544 TIMING: 7807000 CPU: 20557.9, 0.00255748/step Wall: 20557.9, 0.00255748/step, 1.55793 hours remaining, 210.191406 MB of memory in use. ENERGY: 7807000 650.6687 1877.1930 1857.3665 112.1615 -213206.0233 18095.4174 0.0000 0.0000 34706.0758 -155907.1403 300.4532 -190613.2161 -155808.1416 298.6511 -33.1545 -0.4649 561273.7549 -5.4064 -5.4153 PRESSURE: 7808000 272.39 -98.0718 -67.3451 -98.0728 1.23421 23.2692 -67.3467 23.2694 -13.1691 GPRESSURE: 7808000 356.009 -69.2493 -100.254 -87.4552 12.6953 -70.97 -13.5385 68.0611 -9.24873 PRESSAVG: 7808000 11.4483 -29.8894 14.3981 -29.8894 17.5318 17.6282 14.3981 17.6281 -20.4525 GPRESSAVG: 7808000 11.6383 -29.8071 14.9744 -29.3197 17.0932 17.3755 14.3156 17.8169 -20.0814 TIMING: 7808000 CPU: 20560.5, 0.00255809/step Wall: 20560.5, 0.00255809/step, 1.55759 hours remaining, 210.191406 MB of memory in use. ENERGY: 7808000 674.2583 1901.7360 1841.0911 107.1277 -213460.3762 18535.3134 0.0000 0.0000 34466.4209 -155934.4289 298.3785 -190400.8498 -155843.7953 299.0706 86.8183 119.8184 561502.7606 2.8425 2.8834 LDB: ============= START OF LOAD BALANCING ============== 20564.5 LDB: ============== END OF LOAD BALANCING =============== 20564.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20564.5 LDB: ============= START OF LOAD BALANCING ============== 20564.8 LDB: Largest compute 5796 load 0.023577 is 19.6% of average load 0.120126 LDB: Average compute 0.001377 is 1.1% of average load 0.120126 LDB: TIME 20564.8 LOAD: AVG 0.120126 MAX 0.158611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 20564.8 LOAD: AVG 0.120126 MAX 0.158611 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: TIME 20564.8 LOAD: AVG 0.120126 MAX 0.158611 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20564.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20564.8 PRESSURE: 7809000 -232.283 -20.8559 -72.1335 -20.8556 -105.586 -114.586 -72.1332 -114.586 -288.103 GPRESSURE: 7809000 -240.324 -53.6013 -150.984 -46.7531 -32.932 -82.3618 -70.27 -112.335 -267.252 PRESSAVG: 7809000 30.5163 -5.60253 -17.9166 -5.60249 8.91076 -3.10588 -17.9166 -3.10583 -22.6562 GPRESSAVG: 7809000 30.4489 -5.77084 -18.3464 -5.91372 9.23323 -3.14881 -17.6537 -2.86279 -22.706 TIMING: 7809000 CPU: 20563.1, 0.00257234/step Wall: 20563.1, 0.00257234/step, 1.56556 hours remaining, 211.859375 MB of memory in use. ENERGY: 7809000 698.0901 1875.0210 1844.9500 99.2934 -212798.2950 17815.8978 0.0000 0.0000 34561.9956 -155903.0470 299.2059 -190465.0426 -155810.4235 299.3805 -208.6574 -180.1692 560871.1328 5.5903 5.6587 PRESSURE: 7810000 -371.536 -60.5663 62.147 -60.5678 -50.1251 139.269 62.1466 139.269 -367.117 GPRESSURE: 7810000 -322.173 -27.2669 76.6137 22.5823 -13.0964 164.216 56.795 82.8316 -346.14 PRESSAVG: 7810000 -26.0347 23.6232 -18.0983 23.6232 8.05204 34.4399 -18.0983 34.4399 26.6298 GPRESSAVG: 7810000 -26.078 24.1371 -17.8281 23.7107 8.26486 34.6818 -18.8965 34.1505 26.473 TIMING: 7810000 CPU: 20565.6, 0.00255856/step Wall: 20565.6, 0.00255856/step, 1.55646 hours remaining, 212.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7810000 625.5916 1864.3524 1829.4158 100.3933 -212630.6316 17904.9019 0.0000 0.0000 34493.5825 -155812.3941 298.6136 -190305.9765 -155714.6974 298.5761 -262.9260 -227.1364 563569.3961 2.8824 2.8866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7810000 WRITING COORDINATES TO RESTART FILE AT STEP 7810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7811000 -191.705 25.4693 103.972 25.4695 -329.889 -20.4405 103.971 -20.4407 -31.8549 GPRESSURE: 7811000 -166.955 -21.6052 136.077 42.4412 -260.836 0.565374 60.3873 -81.1914 -36.073 PRESSAVG: 7811000 -27.1618 6.68144 -6.70708 6.68144 12.1481 10.9805 -6.70708 10.9804 7.83573 GPRESSAVG: 7811000 -27.1379 6.30145 -6.4919 6.11527 11.9459 11.1444 -6.45439 10.8655 7.90001 TIMING: 7811000 CPU: 20568.4, 0.00272544/step Wall: 20568.4, 0.00272544/step, 1.65722 hours remaining, 212.062500 MB of memory in use. ENERGY: 7811000 615.4953 1931.5056 1837.9287 109.1988 -212687.0784 18006.2483 0.0000 0.0000 34694.1529 -155492.5488 300.3499 -190186.7017 -155401.5819 299.5397 -184.4829 -154.6214 564372.1592 -2.3927 -2.4307 PRESSURE: 7812000 -7.38292 -65.6751 -51.0273 -65.6746 90.583 87.2418 -51.0276 87.2408 100.874 GPRESSURE: 7812000 52.1515 -114.164 -42.5636 22.552 130.888 140.421 -60.4325 47.0332 102.957 PRESSAVG: 7812000 26.2527 -35.2549 16.3257 -35.2549 -19.3499 18.827 16.3256 18.8271 -9.69244 GPRESSAVG: 7812000 26.1895 -35.2372 16.2281 -34.789 -19.1911 18.7597 16.1401 18.6544 -9.95598 TIMING: 7812000 CPU: 20570.9, 0.00256783/step Wall: 20570.9, 0.00256783/step, 1.56067 hours remaining, 212.062500 MB of memory in use. ENERGY: 7812000 648.2322 1892.5205 1847.1942 99.2561 -213297.8098 18328.8776 0.0000 0.0000 34729.1009 -155752.6283 300.6525 -190481.7292 -155652.2785 299.6429 61.3580 95.3321 562721.3823 -0.9299 -0.9859 LDB: ============= START OF LOAD BALANCING ============== 20574.9 LDB: ============== END OF LOAD BALANCING =============== 20574.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20574.9 LDB: ============= START OF LOAD BALANCING ============== 20575.2 LDB: Largest compute 5795 load 0.023400 is 19.5% of average load 0.120096 LDB: Average compute 0.001371 is 1.1% of average load 0.120096 LDB: TIME 20575.2 LOAD: AVG 0.120096 MAX 0.159972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 20575.2 LOAD: AVG 0.120096 MAX 0.159972 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 20575.2 LOAD: AVG 0.120096 MAX 0.159972 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20575.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20575.2 PRESSURE: 7813000 -274.395 -190.087 -32.1812 -190.087 -138.686 84.7113 -32.1809 84.7114 -159.657 GPRESSURE: 7813000 -216.658 -158.433 43.5149 -165.132 -78.4258 74.0055 -74.0299 62.9502 -176.981 PRESSAVG: 7813000 6.7066 -24.5461 -20.8229 -24.5461 8.42895 -0.0761156 -20.8229 -0.0761658 -21.685 GPRESSAVG: 7813000 6.90969 -24.546 -20.5969 -24.7447 8.14466 0.14891 -20.2313 -0.00743193 -21.781 TIMING: 7813000 CPU: 20573.5, 0.00257029/step Wall: 20573.5, 0.00257029/step, 1.56145 hours remaining, 210.636719 MB of memory in use. ENERGY: 7813000 633.6156 1927.5541 1842.6071 111.7233 -212913.0087 17980.3494 0.0000 0.0000 34345.1739 -156071.9855 297.3288 -190417.1594 -155982.3968 298.9019 -190.9124 -157.3550 561575.7153 -2.1831 -2.2422 PRESSURE: 7814000 -46.2273 319.531 -134.307 319.532 -139.709 -61.2207 -134.307 -61.2205 -119.415 GPRESSURE: 7814000 -32.0361 259.281 -195.324 342.017 -106.946 32.1666 -198.226 -88.0085 -67.2169 PRESSAVG: 7814000 0.00338925 19.7893 2.86409 19.7894 -11.3762 -0.776656 2.86413 -0.776668 4.72941 GPRESSAVG: 7814000 -0.328563 19.9214 2.67621 19.9671 -11.2442 -0.95761 2.68801 -0.575887 4.90904 TIMING: 7814000 CPU: 20576, 0.00255129/step Wall: 20576, 0.00255129/step, 1.5492 hours remaining, 210.636719 MB of memory in use. ENERGY: 7814000 650.6517 1946.8255 1855.3139 95.9125 -212914.9671 18019.9182 0.0000 0.0000 34526.2554 -155820.0898 298.8964 -190346.3453 -155729.8123 299.0943 -101.7837 -68.7331 562641.0676 -2.2145 -2.2212 PRESSURE: 7815000 -246.438 88.1081 -69.9069 88.1087 101.114 -66.3764 -69.9076 -66.3779 -53.0571 GPRESSURE: 7815000 -182.665 -24.3986 -91.2365 103.559 119.806 -40.1449 -106.448 -116.172 -26.5367 PRESSAVG: 7815000 5.31563 11.8905 -14.0102 11.8905 6.32927 -4.7025 -14.0102 -4.70248 5.27481 GPRESSAVG: 7815000 5.61614 11.365 -14.1069 12.3615 6.0735 -4.87474 -13.9421 -4.34436 5.10075 TIMING: 7815000 CPU: 20578.6, 0.00258425/step Wall: 20578.6, 0.00258425/step, 1.56849 hours remaining, 210.636719 MB of memory in use. ENERGY: 7815000 631.8654 1931.4279 1831.1077 124.1106 -212712.0111 18051.0140 0.0000 0.0000 34582.4658 -155560.0197 299.3831 -190142.4855 -155465.9818 299.4415 -66.1272 -29.7987 562044.0284 5.6399 5.5968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7815000 WRITING COORDINATES TO RESTART FILE AT STEP 7815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7816000 -113.911 -68.6563 -115.958 -68.6566 135.306 -69.9088 -115.958 -69.9072 -252.65 GPRESSURE: 7816000 -112.934 -81.6881 -152.139 -100.546 176.512 -30.9207 -78.2982 -78.3592 -194.834 PRESSAVG: 7816000 -24.4703 0.260694 -22.7267 0.260702 43.5158 -18.8414 -22.7267 -18.8414 -17.0572 GPRESSAVG: 7816000 -24.3758 0.633378 -23.1174 -0.162553 43.4832 -18.88 -22.5352 -19.1428 -17.2045 TIMING: 7816000 CPU: 20581.2, 0.00259313/step Wall: 20581.2, 0.00259313/step, 1.57317 hours remaining, 210.691406 MB of memory in use. ENERGY: 7816000 666.6419 1884.7653 1821.6227 110.2141 -212621.6348 18170.0814 0.0000 0.0000 34338.2978 -155630.0116 297.2693 -189968.3094 -155536.5119 300.0005 -77.0851 -43.7517 562742.5655 0.6628 0.6343 LDB: ============= START OF LOAD BALANCING ============== 20585.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20585.2 LDB: =============== DONE WITH MIGRATION ================ 20585.2 LDB: ============= START OF LOAD BALANCING ============== 20585.5 LDB: Largest compute 5795 load 0.023743 is 19.8% of average load 0.120106 LDB: Average compute 0.001369 is 1.1% of average load 0.120106 LDB: TIME 20585.5 LOAD: AVG 0.120106 MAX 0.163497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 20585.5 LOAD: AVG 0.120106 MAX 0.163497 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 20585.5 LOAD: AVG 0.120106 MAX 0.163497 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 20585.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20585.5 PRESSURE: 7817000 19.1519 -168.052 -123.387 -168.051 -96.1796 -0.990932 -123.387 -0.991944 -56.4728 GPRESSURE: 7817000 167.741 -117.069 -75.4135 -222.708 -143.44 53.0263 -266.087 -66.387 -55.6084 PRESSAVG: 7817000 6.51819 -30.047 -31.1395 -30.047 12.9531 25.8515 -31.1395 25.8516 -5.94587 GPRESSAVG: 7817000 6.65262 -30.0566 -30.6153 -29.9248 12.7999 25.8239 -31.6102 26.1215 -5.81364 TIMING: 7817000 CPU: 20583.8, 0.00259887/step Wall: 20583.8, 0.00259887/step, 1.57593 hours remaining, 210.066406 MB of memory in use. ENERGY: 7817000 645.1727 1904.2691 1864.4671 116.6219 -213313.8034 18172.2998 0.0000 0.0000 34682.3633 -155928.6096 300.2479 -190610.9729 -155832.9233 299.0873 -44.5002 -10.4359 562872.4992 4.5085 4.5463 PRESSURE: 7818000 98.703 -76.516 114.408 -76.5152 56.4289 122.466 114.407 122.466 151.158 GPRESSURE: 7818000 139.973 -70.9904 134.538 -37.1683 140.242 158.576 47.4706 78.6113 127.811 PRESSAVG: 7818000 -1.15586 11.7101 -22.0386 11.7101 -10.7877 5.01286 -22.0386 5.01284 6.63739 GPRESSAVG: 7818000 -1.49033 11.8076 -22.0557 11.4914 -10.7514 5.01719 -21.9308 4.95832 6.65941 TIMING: 7818000 CPU: 20586.4, 0.00256371/step Wall: 20586.4, 0.00256371/step, 1.55389 hours remaining, 210.066406 MB of memory in use. ENERGY: 7818000 617.4176 1884.9960 1776.0658 116.3166 -213089.9948 18311.0972 0.0000 0.0000 34494.8498 -155889.2518 298.6246 -190384.1016 -155793.1378 299.1253 102.0968 136.0086 559937.2044 -1.7687 -1.8608 PRESSURE: 7819000 -178.162 66.2313 -169.311 66.2316 94.8475 -31.4699 -169.311 -31.4711 -10.9803 GPRESSURE: 7819000 -97.4755 49.5703 -105.75 73.8566 94.2127 -15.5212 -185.029 -75.7516 -0.00430509 PRESSAVG: 7819000 4.41095 8.63955 -9.83939 8.63957 23.0404 23.3739 -9.83937 23.3739 -11.3193 GPRESSAVG: 7819000 4.42418 8.63409 -9.72004 9.1989 23.1817 23.5724 -9.72089 23.4774 -11.2344 TIMING: 7819000 CPU: 20588.9, 0.00255725/step Wall: 20588.9, 0.00255725/step, 1.54927 hours remaining, 210.066406 MB of memory in use. ENERGY: 7819000 607.4734 1828.8179 1795.4340 102.1094 -212761.1489 18058.6061 0.0000 0.0000 34694.0376 -155674.6705 300.3489 -190368.7081 -155574.7399 299.0935 -31.4315 -1.0890 562129.5730 5.3774 5.4572 PRESSURE: 7820000 -161.443 146.489 -149.865 146.489 -36.182 -70.9842 -149.864 -70.9839 -234.649 GPRESSURE: 7820000 -138.567 71.4148 -70.5988 133.607 -62.541 -100.601 -90.8696 -33.1696 -134.423 PRESSAVG: 7820000 44.9152 35.048 -1.31593 35.0479 -13.8639 14.1979 -1.31592 14.1979 6.45047 GPRESSAVG: 7820000 44.8821 35.2853 -1.53275 34.7383 -13.9876 14.2599 -1.75347 14.0948 6.72876 TIMING: 7820000 CPU: 20591.5, 0.00255962/step Wall: 20591.5, 0.00255962/step, 1.54999 hours remaining, 210.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7820000 633.1333 1857.6635 1836.6631 99.7783 -212668.5420 17963.7400 0.0000 0.0000 34413.6055 -155863.9583 297.9212 -190277.5639 -155768.0840 299.1182 -144.0914 -111.8436 562368.8731 12.5006 12.5411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7820000 WRITING COORDINATES TO RESTART FILE AT STEP 7820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20595.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20595.5 LDB: =============== DONE WITH MIGRATION ================ 20595.5 LDB: ============= START OF LOAD BALANCING ============== 20595.8 LDB: Largest compute 5795 load 0.023711 is 19.8% of average load 0.120043 LDB: Average compute 0.001380 is 1.1% of average load 0.120043 LDB: TIME 20595.8 LOAD: AVG 0.120043 MAX 0.162062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.121 MB LDB: TIME 20595.8 LOAD: AVG 0.120043 MAX 0.162062 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: TIME 20595.8 LOAD: AVG 0.120043 MAX 0.162062 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: ============== END OF LOAD BALANCING =============== 20595.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20595.8 PRESSURE: 7821000 -205.031 73.0814 -30.9747 73.0801 295.609 92.0099 -30.9743 92.0109 -83.0753 GPRESSURE: 7821000 -76.4583 62.2344 29.1903 73.5861 262.657 60.3524 -68.5041 64.0521 -76.5632 PRESSAVG: 7821000 -23.507 10.0083 34.1823 10.0083 55.3772 -14.7269 34.1823 -14.727 -14.1646 GPRESSAVG: 7821000 -23.2577 9.41486 34.1666 10.8595 55.2981 -14.7023 34.5056 -14.6913 -14.4679 TIMING: 7821000 CPU: 20594.1, 0.00258582/step Wall: 20594.1, 0.00258582/step, 1.56514 hours remaining, 210.835938 MB of memory in use. ENERGY: 7821000 626.2040 1886.6707 1847.8149 109.5574 -213180.2503 18216.8499 0.0000 0.0000 34601.6439 -155891.5095 299.5491 -190493.1534 -155797.9220 299.2590 2.5009 36.5450 562931.8160 5.9018 5.8575 PRESSURE: 7822000 -30.8121 33.7577 66.8554 33.7577 -177.506 62.0444 66.8564 62.044 -218.63 GPRESSURE: 7822000 -58.8138 9.21957 32.3706 82.3779 -81.6527 142.138 0.989537 26.0027 -201.85 PRESSAVG: 7822000 7.24713 4.49356 7.03488 4.49354 15.2119 -15.8311 7.03482 -15.831 -14.6576 GPRESSAVG: 7822000 7.19991 5.08697 6.87414 3.85387 15.3304 -15.941 6.73738 -15.3678 -14.5923 TIMING: 7822000 CPU: 20596.6, 0.00255375/step Wall: 20596.6, 0.00255375/step, 1.54502 hours remaining, 210.835938 MB of memory in use. ENERGY: 7822000 654.6148 1867.2893 1870.8440 122.1406 -213104.2961 18208.5563 0.0000 0.0000 34575.2901 -155805.5610 299.3209 -190380.8511 -155711.5711 298.6152 -142.3159 -114.1053 563448.5071 2.6005 2.6460 PRESSURE: 7823000 149.832 -20.2038 -102.293 -20.2031 187.345 -39.6628 -102.293 -39.6623 27.3814 GPRESSURE: 7823000 185.399 21.9031 -57.564 -10.6357 207.765 -57.0365 -151.137 -5.14567 74.0969 PRESSAVG: 7823000 -12.7813 1.52651 -3.19182 1.52653 3.49147 -18.9085 -3.19181 -18.9085 12.8171 GPRESSAVG: 7823000 -12.6689 1.08252 -2.4967 2.18454 3.52037 -18.8284 -3.32437 -19.1887 12.9582 TIMING: 7823000 CPU: 20599.2, 0.00255163/step Wall: 20599.2, 0.00255163/step, 1.54303 hours remaining, 210.835938 MB of memory in use. ENERGY: 7823000 605.3711 1912.0893 1846.6361 109.9016 -212873.2309 18275.7524 0.0000 0.0000 34551.8692 -155571.6112 299.1182 -190123.4804 -155482.9941 299.6654 121.5196 155.7538 560573.3141 1.1757 1.2699 PRESSURE: 7824000 154.069 117.626 15.1872 117.626 -210.947 -8.2705 15.1871 -8.2699 -98.3467 GPRESSURE: 7824000 131.039 106.784 -24.0912 120.41 -140.885 32.4294 -51.3465 -106.583 -49.7904 PRESSAVG: 7824000 -29.1207 -4.34242 8.21165 -4.34241 15.5955 20.6717 8.21163 20.6716 12.9972 GPRESSAVG: 7824000 -29.1223 -3.86573 7.47241 -4.92224 16.0008 20.6542 8.48016 20.3738 12.9146 TIMING: 7824000 CPU: 20601.8, 0.00255605/step Wall: 20601.8, 0.00255605/step, 1.54499 hours remaining, 210.835938 MB of memory in use. ENERGY: 7824000 641.0176 1827.4963 1858.6230 103.2961 -213282.1681 18299.2090 0.0000 0.0000 34708.1541 -155844.3721 300.4712 -190552.5261 -155742.8712 299.4275 -51.7414 -19.8789 561389.5599 -0.1760 -0.0690 LDB: ============= START OF LOAD BALANCING ============== 20605.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20605.8 LDB: =============== DONE WITH MIGRATION ================ 20605.8 LDB: ============= START OF LOAD BALANCING ============== 20606 LDB: Largest compute 5796 load 0.022492 is 18.7% of average load 0.120024 LDB: Average compute 0.001374 is 1.1% of average load 0.120024 LDB: TIME 20606 LOAD: AVG 0.120024 MAX 0.163593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 20606 LOAD: AVG 0.120024 MAX 0.163593 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 20606 LOAD: AVG 0.120024 MAX 0.163593 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: ============== END OF LOAD BALANCING =============== 20606 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20606 PRESSURE: 7825000 197.075 -10.6572 190.103 -10.6578 -43.9334 75.4443 190.102 75.4442 19.2274 GPRESSURE: 7825000 220.748 15.6496 125.217 5.45659 -22.2139 23.3091 172.615 51.0281 85.4337 PRESSAVG: 7825000 15.7856 -15.4706 10.9076 -15.4706 -20.9191 23.8078 10.9076 23.8078 5.82718 GPRESSAVG: 7825000 15.7544 -15.723 10.749 -15.486 -21.1105 24.0349 10.776 23.7636 5.89833 TIMING: 7825000 CPU: 20604.3, 0.00257849/step Wall: 20604.3, 0.00257849/step, 1.55784 hours remaining, 211.734375 MB of memory in use. ENERGY: 7825000 621.7092 1927.7784 1865.6849 104.6671 -213484.3277 18347.6352 0.0000 0.0000 34516.9266 -156099.9263 298.8157 -190616.8530 -156006.5499 298.5345 57.4564 94.6561 559327.5183 0.2312 0.1807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7825000 WRITING COORDINATES TO RESTART FILE AT STEP 7825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7826000 -215.252 84.3181 62.5702 84.319 52.1232 -1.88448 62.5698 -1.88474 50.7425 GPRESSURE: 7826000 -199.683 67.4518 120.133 46.6651 71.7742 33.2663 3.92064 4.91122 122.416 PRESSAVG: 7826000 -0.214657 26.7009 27.3055 26.7009 -15.44 13.7489 27.3055 13.7489 16.5122 GPRESSAVG: 7826000 -0.525608 26.9448 27.6348 26.8702 -15.2121 13.5248 27.1831 14.1758 16.4654 TIMING: 7826000 CPU: 20607, 0.00262335/step Wall: 20607, 0.00262335/step, 1.58421 hours remaining, 211.734375 MB of memory in use. ENERGY: 7826000 658.2981 1903.4801 1834.7014 113.2869 -213102.7033 18341.5355 0.0000 0.0000 34340.0881 -155911.3132 297.2848 -190251.4013 -155822.9362 298.6017 -37.4621 -1.8306 562834.4229 0.2859 0.2425 PRESSURE: 7827000 180.8 -1.32942 34.9497 -1.32923 86.3733 -89.3159 34.9489 -89.3162 -11.8743 GPRESSURE: 7827000 217.723 31.084 131.142 -53.5502 99.7929 -75.0472 -39.4762 -87.0247 31.5035 PRESSAVG: 7827000 -16.9428 35.3483 -9.33437 35.3483 11.4272 3.54244 -9.33435 3.5424 -9.0184 GPRESSAVG: 7827000 -16.6837 35.0221 -9.45502 35.4726 10.9386 3.55386 -9.568 3.46502 -9.03343 TIMING: 7827000 CPU: 20609.5, 0.00255967/step Wall: 20609.5, 0.00255967/step, 1.54504 hours remaining, 211.800781 MB of memory in use. ENERGY: 7827000 642.2329 1896.6062 1850.4645 108.7538 -213592.7754 18502.8739 0.0000 0.0000 34597.9262 -155993.9178 299.5169 -190591.8440 -155893.9556 298.5580 85.0998 116.3397 562215.1663 -4.8447 -4.9262 PRESSURE: 7828000 -112.811 -46.1806 -18.92 -46.1801 -4.03831 128.726 -18.9194 128.727 197.835 GPRESSURE: 7828000 -79.5335 -1.85139 -10.1514 -93.4667 103.907 181.832 -25.0395 231.643 147.242 PRESSAVG: 7828000 -16.1286 12.864 16.9066 12.864 24.3241 15.2342 16.9066 15.2342 17.2649 GPRESSAVG: 7828000 -16.2613 13.1618 16.7625 12.5837 24.6185 14.8641 16.9922 15.3277 17.1431 TIMING: 7828000 CPU: 20612.1, 0.00255877/step Wall: 20612.1, 0.00255877/step, 1.54379 hours remaining, 211.800781 MB of memory in use. ENERGY: 7828000 605.7994 1891.4036 1805.3641 113.9332 -213285.9097 18296.4090 0.0000 0.0000 34244.5208 -156328.4795 296.4574 -190573.0003 -156224.7316 298.1307 26.9951 57.2054 562241.4861 8.4868 8.5001 LDB: ============= START OF LOAD BALANCING ============== 20616.1 LDB: ============== END OF LOAD BALANCING =============== 20616.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20616.1 LDB: ============= START OF LOAD BALANCING ============== 20616.3 LDB: Largest compute 5796 load 0.023873 is 19.9% of average load 0.120012 LDB: Average compute 0.001379 is 1.1% of average load 0.120012 LDB: TIME 20616.4 LOAD: AVG 0.120012 MAX 0.163131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 20616.4 LOAD: AVG 0.120012 MAX 0.163131 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 20616.4 LOAD: AVG 0.120012 MAX 0.163131 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20616.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20616.4 PRESSURE: 7829000 -39.3193 -51.5454 -103.318 -51.5459 -16.4726 227.117 -103.318 227.117 16.3701 GPRESSURE: 7829000 -39.3445 -75.679 -222.082 -22.1323 13.8412 206.002 -150.176 164.671 94.1155 PRESSAVG: 7829000 4.96729 -15.6434 -17.6614 -15.6434 6.56308 -3.30156 -17.6614 -3.30158 15.7369 GPRESSAVG: 7829000 4.95075 -15.733 -17.4216 -15.5962 6.54306 -3.02441 -17.7107 -3.78718 15.8082 TIMING: 7829000 CPU: 20614.6, 0.00257524/step Wall: 20614.6, 0.00257524/step, 1.55301 hours remaining, 209.148438 MB of memory in use. ENERGY: 7829000 631.0204 1869.3755 1822.3574 94.3121 -213220.0458 18263.5106 0.0000 0.0000 34455.2819 -156084.1879 298.2820 -190539.4698 -155978.7558 297.8174 -13.1406 22.8707 561365.5086 9.0891 9.1007 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7830000 WRITING COORDINATES TO RESTART FILE AT STEP 7830000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7830000 3.51801 141.406 -129.11 141.407 -4.80685 -32.272 -129.111 -32.2726 32.4208 GPRESSURE: 7830000 81.6248 88.8216 -47.6896 190.999 -20.9108 40.4457 -150.33 -14.4876 69.2205 PRESSAVG: 7830000 14.6573 6.06533 20.2193 6.06534 -56.4594 12.8151 20.2193 12.8151 19.9011 GPRESSAVG: 7830000 14.6322 5.6974 20.1651 6.45579 -56.7809 13.4512 20.3674 12.5089 19.9273 TIMING: 7830000 CPU: 20617.2, 0.00258112/step Wall: 20617.2, 0.00258112/step, 1.55584 hours remaining, 209.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7830000 622.2876 1907.1942 1839.9452 103.7634 -212854.2687 18101.8593 0.0000 0.0000 34601.4171 -155677.8018 299.5471 -190279.2190 -155585.6767 298.7926 10.3773 43.3115 560315.7567 -7.3003 -7.4071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7830000 WRITING VELOCITIES TO RESTART FILE AT STEP 7830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7831000 -302.261 -25.2717 -5.39984 -25.2725 -171.536 -172.761 -5.39913 -172.762 -86.2545 GPRESSURE: 7831000 -307.081 -127.189 33.7084 -6.56197 -159.776 -53.1815 -41.8203 -202.427 -6.04644 PRESSAVG: 7831000 1.05658 29.1739 -1.4654 29.1739 -16.0057 8.13971 -1.46539 8.13975 4.74672 GPRESSAVG: 7831000 0.751661 29.0763 -1.3819 29.1854 -15.6828 7.25068 -1.11563 9.01503 4.80049 TIMING: 7831000 CPU: 20619.8, 0.00256544/step Wall: 20619.8, 0.00256544/step, 1.54568 hours remaining, 209.183594 MB of memory in use. ENERGY: 7831000 665.7432 1907.2168 1836.5736 105.7026 -212312.4354 17736.5754 0.0000 0.0000 34852.5522 -155208.0716 301.7212 -190060.6238 -155109.8298 299.7505 -186.6838 -157.6342 562399.7199 -3.4008 -3.3769 PRESSURE: 7832000 -89.6142 49.578 -142.079 49.5772 194.396 53.3094 -142.08 53.3088 -84.9972 GPRESSURE: 7832000 -39.5942 -10.2095 -185.259 19.1361 183.783 9.12266 -117.794 -29.974 -23.2549 PRESSAVG: 7832000 44.5903 -25.5426 -4.38088 -25.5426 -34.7544 5.24621 -4.38088 5.24623 2.4556 GPRESSAVG: 7832000 44.5379 -25.4774 -4.25268 -25.4589 -34.8552 5.18875 -4.79771 4.9786 2.46878 TIMING: 7832000 CPU: 20622.4, 0.00256343/step Wall: 20622.4, 0.00256343/step, 1.54376 hours remaining, 209.183594 MB of memory in use. ENERGY: 7832000 635.5070 1958.6293 1852.1243 105.1089 -212348.3933 18051.6869 0.0000 0.0000 34705.4195 -155039.9174 300.4475 -189745.3369 -154943.2655 300.3853 6.5949 40.3113 564125.8905 4.0972 4.0505 LDB: ============= START OF LOAD BALANCING ============== 20626.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20626.4 LDB: =============== DONE WITH MIGRATION ================ 20626.4 LDB: ============= START OF LOAD BALANCING ============== 20626.6 LDB: Largest compute 5795 load 0.023341 is 19.4% of average load 0.120049 LDB: Average compute 0.001371 is 1.1% of average load 0.120049 LDB: TIME 20626.6 LOAD: AVG 0.120049 MAX 0.162139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 20626.6 LOAD: AVG 0.120049 MAX 0.162139 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 20626.6 LOAD: AVG 0.120049 MAX 0.162139 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: ============== END OF LOAD BALANCING =============== 20626.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20626.6 PRESSURE: 7833000 292.662 -65.5683 -96.6146 -65.5682 83.6225 -77.0778 -96.6135 -77.0776 102.821 GPRESSURE: 7833000 264.871 -95.001 -61.5252 -5.39931 184.723 -4.56441 -85.9907 -124.117 117.534 PRESSAVG: 7833000 17.5058 -71.1241 -0.208616 -71.1242 26.6801 29.2458 -0.208599 29.2458 -37.5518 GPRESSAVG: 7833000 17.6765 -71.0544 -0.131384 -71.4802 26.689 29.2929 -0.191397 29.3431 -37.5613 TIMING: 7833000 CPU: 20624.9, 0.002575/step Wall: 20624.9, 0.002575/step, 1.55001 hours remaining, 210.375000 MB of memory in use. ENERGY: 7833000 636.4130 1870.0177 1841.7755 117.2413 -212383.4782 18094.1942 0.0000 0.0000 34726.7474 -155097.0892 300.6321 -189823.8366 -155004.9018 301.0565 159.7018 189.0427 563045.7848 2.2114 2.2681 PRESSURE: 7834000 -257.567 124.595 -215.827 124.594 -108.61 -102.525 -215.827 -102.526 -76.37 GPRESSURE: 7834000 -220.233 131.557 -106.376 76.0128 -105.263 -38.8837 -205.762 -139.023 -21.7267 PRESSAVG: 7834000 -4.78602 -0.773301 0.205593 -0.773285 -18.1652 5.74793 0.205635 5.74792 9.74867 GPRESSAVG: 7834000 -4.75677 -1.02397 0.214274 -0.344729 -18.1142 6.14055 0.132123 5.19373 9.69435 TIMING: 7834000 CPU: 20627.5, 0.00255672/step Wall: 20627.5, 0.00255672/step, 1.53829 hours remaining, 210.375000 MB of memory in use. ENERGY: 7834000 652.4739 1849.5266 1832.8521 115.7804 -212489.0198 17932.5138 0.0000 0.0000 34484.7734 -155621.0996 298.5373 -190105.8730 -155515.4127 300.0449 -147.5157 -115.7409 563123.6457 -4.4009 -4.3922 PRESSURE: 7835000 -328.272 -114.214 8.96232 -114.215 205.18 -19.5443 8.96295 -19.5441 -37.1446 GPRESSURE: 7835000 -303.882 -141.317 -8.30904 -103.569 234.766 70.3785 -1.29366 -31.6189 9.52436 PRESSAVG: 7835000 -21.4942 -6.86001 -42.571 -6.85998 11.3234 9.52174 -42.571 9.52174 10.0267 GPRESSAVG: 7835000 -21.5735 -6.77099 -42.6639 -6.95338 11.5077 9.71352 -42.6507 9.72949 9.96528 TIMING: 7835000 CPU: 20630.1, 0.0025619/step Wall: 20630.1, 0.0025619/step, 1.5407 hours remaining, 210.375000 MB of memory in use. ENERGY: 7835000 654.3851 1878.6091 1845.9019 107.0770 -213104.6864 18266.4876 0.0000 0.0000 34632.4872 -155719.7386 299.8161 -190352.2258 -155621.1185 299.7136 -53.4123 -19.8641 562171.8453 -0.0480 -0.0335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7835000 WRITING COORDINATES TO RESTART FILE AT STEP 7835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7836000 -152.121 52.2111 -48.0275 52.2115 43.8293 -12.23 -48.0273 -12.2306 -310.267 GPRESSURE: 7836000 -94.3105 61.0956 -121.476 12.3114 26.1901 41.5169 -4.36288 -41.3053 -254.739 PRESSAVG: 7836000 -7.87765 3.85737 25.5524 3.85737 29.0297 -16.6844 25.5524 -16.6844 -2.61784 GPRESSAVG: 7836000 -7.91864 3.98646 25.7929 3.53621 28.8667 -16.4052 25.3242 -16.7825 -2.59705 TIMING: 7836000 CPU: 20633.7, 0.00363212/step Wall: 20633.7, 0.00363212/step, 2.18331 hours remaining, 210.500000 MB of memory in use. ENERGY: 7836000 630.3354 1816.6525 1823.1139 110.2855 -212551.8761 17970.1216 0.0000 0.0000 34675.1989 -155526.1682 300.1859 -190201.3671 -155428.1412 299.9855 -139.5196 -107.6199 563286.9818 6.1781 6.1170 LDB: ============= START OF LOAD BALANCING ============== 20637.7 LDB: ============== END OF LOAD BALANCING =============== 20637.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20637.7 LDB: ============= START OF LOAD BALANCING ============== 20638 LDB: Largest compute 5796 load 0.024071 is 20.0% of average load 0.120098 LDB: Average compute 0.001376 is 1.1% of average load 0.120098 LDB: TIME 20638 LOAD: AVG 0.120098 MAX 0.162136 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 20638 LOAD: AVG 0.120098 MAX 0.162136 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 20638 LOAD: AVG 0.120098 MAX 0.162136 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20638 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20638 PRESSURE: 7837000 -142.945 44.5523 -59.048 44.5534 1.78417 -137.707 -59.047 -137.707 -210.458 GPRESSURE: 7837000 -129.913 59.7192 -79.3966 100.27 37.7533 -135.14 -27.5155 -64.181 -148.677 PRESSAVG: 7837000 -32.1146 3.74596 22.0939 3.74596 47.6749 -15.4675 22.0939 -15.4675 -10.3865 GPRESSAVG: 7837000 -32.2696 3.84288 21.9595 3.95394 47.7571 -16.0972 22.4404 -15.3502 -10.0664 TIMING: 7837000 CPU: 20636.3, 0.00257545/step Wall: 20636.3, 0.00257545/step, 1.54742 hours remaining, 210.375000 MB of memory in use. ENERGY: 7837000 628.9832 1856.3000 1839.2184 106.2985 -212522.4146 17839.6849 0.0000 0.0000 34783.5809 -155468.3487 301.1241 -190251.9295 -155378.1753 299.6084 -117.2065 -80.2789 561341.2120 1.7246 1.8070 PRESSURE: 7838000 -63.943 -36.0223 -194.594 -36.0223 -257.569 48.3643 -194.592 48.3637 -74.0534 GPRESSURE: 7838000 25.32 -23.0346 -131.553 11.2884 -272.544 -46.0117 -180.989 88.5154 -58.0529 PRESSAVG: 7838000 45.0724 26.0873 -18.1859 26.0874 -27.1202 -12.6912 -18.1859 -12.6912 9.97555 GPRESSAVG: 7838000 45.1554 26.0815 -18.2943 25.8079 -27.1688 -12.1136 -18.1432 -12.8358 9.86714 TIMING: 7838000 CPU: 20638.8, 0.00255864/step Wall: 20638.8, 0.00255864/step, 1.53661 hours remaining, 210.683594 MB of memory in use. ENERGY: 7838000 628.4333 1891.4298 1844.7146 118.7751 -212263.3053 17797.0512 0.0000 0.0000 34566.7051 -155416.1963 299.2466 -189982.9014 -155321.3481 299.9044 -131.8553 -101.7588 562444.6803 9.3093 9.2846 PRESSURE: 7839000 -53.2024 62.9804 43.7133 62.9806 -97.7662 -2.71455 43.7139 -2.71427 171.522 GPRESSURE: 7839000 38.4162 33.8792 101.178 35.1193 -71.6768 15.4948 -15.3559 3.99054 154.668 PRESSAVG: 7839000 40.3609 6.00006 -6.83924 6.00002 -16.9217 -7.75307 -6.83923 -7.7531 -13.0612 GPRESSAVG: 7839000 40.4747 5.80234 -6.91875 5.7795 -16.9052 -8.18606 -6.53133 -7.30417 -13.3267 TIMING: 7839000 CPU: 20641.4, 0.00256079/step Wall: 20641.4, 0.00256079/step, 1.53719 hours remaining, 210.683594 MB of memory in use. ENERGY: 7839000 629.9857 1890.5667 1828.7000 105.4591 -212521.6875 17983.0170 0.0000 0.0000 34724.5437 -155359.4152 300.6130 -190083.9589 -155261.5381 300.2875 6.8511 40.4691 561921.7474 3.4593 3.4143 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7840000 WRITING COORDINATES TO RESTART FILE AT STEP 7840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7840000 -251.063 -115.844 -147.394 -115.846 -366.354 66.1487 -147.393 66.1496 -339.574 GPRESSURE: 7840000 -263.068 -134.437 -198.139 -88.8022 -305.624 182.055 -100.699 20.4565 -293.639 PRESSAVG: 7840000 7.90817 27.9447 17.8373 27.9448 1.33356 11.5484 17.8373 11.5484 1.62226 GPRESSAVG: 7840000 7.80436 27.5547 17.9762 28.4711 1.5616 11.6463 17.5692 10.9459 1.5507 TIMING: 7840000 CPU: 20644.1, 0.00267689/step Wall: 20644.1, 0.00267689/step, 1.60613 hours remaining, 210.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7840000 607.1449 1932.6977 1839.9507 107.2465 -211946.7434 17589.2003 0.0000 0.0000 34681.9607 -155188.5426 300.2444 -189870.5033 -155094.2570 299.9171 -318.9973 -287.4437 562741.0238 3.6213 3.6389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7840000 LDB: ============= START OF LOAD BALANCING ============== 20648.1 LDB: ============== END OF LOAD BALANCING =============== 20648.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20648.1 LDB: ============= START OF LOAD BALANCING ============== 20648.3 LDB: Largest compute 5796 load 0.024702 is 20.6% of average load 0.120048 LDB: Average compute 0.001379 is 1.1% of average load 0.120048 LDB: TIME 20648.3 LOAD: AVG 0.120048 MAX 0.160702 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 20648.3 LOAD: AVG 0.120048 MAX 0.160702 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.215 MB LDB: TIME 20648.3 LOAD: AVG 0.120048 MAX 0.160702 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.215 MB LDB: ============== END OF LOAD BALANCING =============== 20648.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20648.3 PRESSURE: 7841000 239.339 9.59263 61.0124 9.59354 -180.79 -38.3573 61.0128 -38.3569 15.1506 GPRESSURE: 7841000 294.892 -28.9097 -9.28221 50.1359 -177.019 -3.63071 50.1475 -5.17605 63.1278 PRESSAVG: 7841000 -20.6161 -33.0407 -31.6857 -33.0407 -5.51561 10.3763 -31.6857 10.3764 31.2905 GPRESSAVG: 7841000 -20.3649 -33.258 -31.9062 -33.0454 -5.6819 10.705 -31.5872 10.2986 31.0577 TIMING: 7841000 CPU: 20646.6, 0.00256735/step Wall: 20646.6, 0.00256735/step, 1.5397 hours remaining, 209.898438 MB of memory in use. ENERGY: 7841000 640.6966 1887.1399 1837.6415 105.6363 -212862.5207 18156.6074 0.0000 0.0000 34651.8728 -155582.9261 299.9839 -190234.7989 -155489.9966 300.3307 24.5668 60.3333 561559.3593 1.7196 1.6703 PRESSURE: 7842000 11.9316 12.1494 175.087 12.1494 122.676 -67.7346 175.086 -67.7338 -217.365 GPRESSURE: 7842000 0.0538637 43.5873 286.846 -12.2043 148.171 -47.815 12.392 -89.0138 -143.75 PRESSAVG: 7842000 -35.321 -15.1717 -35.0789 -15.1717 17.3467 -28.5977 -35.0789 -28.5977 11.7855 GPRESSAVG: 7842000 -35.3959 -14.8784 -35.1396 -15.2028 17.2969 -28.9083 -34.9831 -28.0894 11.9172 TIMING: 7842000 CPU: 20649.2, 0.00255479/step Wall: 20649.2, 0.00255479/step, 1.53146 hours remaining, 209.898438 MB of memory in use. ENERGY: 7842000 600.9710 1847.8304 1889.9518 112.5221 -212757.4444 18074.3958 0.0000 0.0000 34639.0269 -155592.7464 299.8727 -190231.7733 -155500.3165 299.9842 -27.5858 1.4917 562972.5716 -2.0629 -2.0606 PRESSURE: 7843000 -185.843 -202.734 -61.7382 -202.735 -100.667 7.76993 -61.7378 7.77132 172.68 GPRESSURE: 7843000 -179.967 -252.976 -6.58624 -206.5 -61.8099 36.0975 -94.1649 -84.8264 224.277 PRESSAVG: 7843000 -25.3283 -23.6151 -23.6115 -23.6151 22.4913 -1.21549 -23.6115 -1.21551 21.4453 GPRESSAVG: 7843000 -24.8056 -24.0559 -23.5755 -23.7438 22.2452 -1.25384 -23.5176 -1.5301 21.4968 TIMING: 7843000 CPU: 20651.7, 0.00257049/step Wall: 20651.7, 0.00257049/step, 1.54015 hours remaining, 209.898438 MB of memory in use. ENERGY: 7843000 666.8046 1895.5355 1847.7534 98.5729 -212492.8613 17989.4216 0.0000 0.0000 34531.9946 -155462.7788 298.9461 -189994.7734 -155371.4928 299.6949 -37.9434 -5.8334 562288.2236 6.2027 6.3121 PRESSURE: 7844000 -177.301 -134.263 52.6014 -134.264 169.004 30.0366 52.5998 30.0374 -158.572 GPRESSURE: 7844000 -169.806 -76.2903 103.763 -83.7396 227.085 -7.46357 -29.5224 43.8357 -123.376 PRESSAVG: 7844000 28.4315 -17.0435 8.43404 -17.0435 -5.68588 9.05384 8.43405 9.05382 -36.0186 GPRESSAVG: 7844000 28.2596 -16.4393 8.37167 -17.0705 -5.53305 9.30206 8.4119 8.94229 -35.8292 TIMING: 7844000 CPU: 20654.3, 0.00256687/step Wall: 20654.3, 0.00256687/step, 1.53727 hours remaining, 209.898438 MB of memory in use. ENERGY: 7844000 648.4089 1890.4944 1838.1946 122.1529 -213016.6969 18067.4469 0.0000 0.0000 34303.2797 -156146.7196 296.9661 -190449.9993 -156046.6315 298.8260 -55.6228 -22.0324 561967.1040 -4.4243 -4.3675 LDB: ============= START OF LOAD BALANCING ============== 20658.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20658.3 LDB: =============== DONE WITH MIGRATION ================ 20658.3 LDB: ============= START OF LOAD BALANCING ============== 20658.6 LDB: Largest compute 5796 load 0.024914 is 20.8% of average load 0.119999 LDB: Average compute 0.001375 is 1.1% of average load 0.119999 LDB: TIME 20658.6 LOAD: AVG 0.119999 MAX 0.162671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 20658.6 LOAD: AVG 0.119999 MAX 0.162671 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: TIME 20658.6 LOAD: AVG 0.119999 MAX 0.162671 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20658.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20658.6 PRESSURE: 7845000 156.148 17.7028 0.097527 17.7028 53.945 -10.6887 0.0959771 -10.6876 210.671 GPRESSURE: 7845000 195.093 21.3388 28.3131 43.4013 110.013 15.4893 -1.05142 12.1036 219.901 PRESSAVG: 7845000 39.0652 -25.4297 18.7781 -25.4297 4.6575 -11.6265 18.7781 -11.6265 -22.8847 GPRESSAVG: 7845000 39.0832 -25.1567 18.8379 -25.719 4.89391 -11.7171 18.7026 -10.8342 -23.1485 TIMING: 7845000 CPU: 20656.9, 0.00258095/step Wall: 20656.9, 0.00258095/step, 1.54499 hours remaining, 210.066406 MB of memory in use. ENERGY: 7845000 642.5467 1920.1947 1852.0357 122.1291 -213512.1604 18491.7674 0.0000 0.0000 34524.1465 -155959.3403 298.8782 -190483.4868 -155867.9690 298.4250 140.2547 175.0023 562175.2353 6.9460 6.9429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7845000 WRITING COORDINATES TO RESTART FILE AT STEP 7845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7846000 339.184 68.609 0.0157438 68.6101 -54.7909 73.7347 0.0161544 73.7341 145.911 GPRESSURE: 7846000 362.481 10.6335 9.95427 66.9219 16.2925 114.105 -4.4113 46.0556 163.691 PRESSAVG: 7846000 -4.89265 7.15449 4.67765 7.15449 4.78168 31.3639 4.67765 31.3639 -22.4227 GPRESSAVG: 7846000 -4.83344 6.77413 4.7374 7.20902 4.62855 31.3407 5.26485 30.4181 -22.037 TIMING: 7846000 CPU: 20659.5, 0.00260836/step Wall: 20659.5, 0.00260836/step, 1.56067 hours remaining, 210.269531 MB of memory in use. ENERGY: 7846000 649.9540 1881.8433 1859.4573 99.8655 -213533.3177 18498.8342 0.0000 0.0000 34670.3419 -155873.0214 300.1438 -190543.3633 -155775.0979 298.4530 143.4346 180.8214 562452.4188 -7.5112 -7.4140 PRESSURE: 7847000 -65.2031 -90.0007 -3.49066 -90.001 261.285 -54.1419 -3.49 -54.1399 -218.942 GPRESSURE: 7847000 20.6634 -55.0303 -85.9952 -57.4663 194.232 -77.985 52.6782 87.0279 -140.667 PRESSAVG: 7847000 10.8788 2.79683 17.8759 2.79685 21.3289 33.0098 17.8759 33.0098 -33.7935 GPRESSAVG: 7847000 11.2468 2.38252 17.8985 3.16789 21.5652 32.8061 17.5245 33.0895 -34.0585 TIMING: 7847000 CPU: 20662.1, 0.00256201/step Wall: 20662.1, 0.00256201/step, 1.53223 hours remaining, 210.269531 MB of memory in use. ENERGY: 7847000 636.9344 1922.1889 1832.3804 108.3767 -212894.7232 18074.1258 0.0000 0.0000 34490.5946 -155830.1224 298.5877 -190320.7170 -155735.7729 298.8219 -7.6198 24.7427 561380.0142 -0.5286 -0.4155 PRESSURE: 7848000 -59.3088 14.5997 -22.4625 14.5995 -93.6813 84.0747 -22.4635 84.075 36.2229 GPRESSURE: 7848000 28.0451 -18.0649 -133.15 49.3164 -60.325 69.4945 -8.9236 55.3253 21.4001 PRESSAVG: 7848000 42.3077 1.00217 6.14853 1.00212 -26.4711 -2.44053 6.14854 -2.44061 -3.73245 GPRESSAVG: 7848000 42.2346 0.599344 6.09136 1.15488 -26.3601 -2.09155 6.11264 -2.36503 -3.78715 TIMING: 7848000 CPU: 20664.6, 0.00255782/step Wall: 20664.6, 0.00255782/step, 1.52901 hours remaining, 210.269531 MB of memory in use. ENERGY: 7848000 604.9278 1960.1688 1833.3065 100.1880 -213043.1950 18216.9635 0.0000 0.0000 34674.6691 -155652.9713 300.1813 -190327.6404 -155556.6657 299.3511 -38.9224 -3.6266 563735.7991 4.0347 4.0291 LDB: ============= START OF LOAD BALANCING ============== 20668.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20668.6 LDB: =============== DONE WITH MIGRATION ================ 20668.6 LDB: ============= START OF LOAD BALANCING ============== 20668.9 LDB: Largest compute 5796 load 0.024110 is 20.1% of average load 0.120054 LDB: Average compute 0.001375 is 1.1% of average load 0.120054 LDB: TIME 20668.9 LOAD: AVG 0.120054 MAX 0.159576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.859 MB LDB: TIME 20668.9 LOAD: AVG 0.120054 MAX 0.159577 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: TIME 20668.9 LOAD: AVG 0.120054 MAX 0.159577 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20668.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20668.9 PRESSURE: 7849000 154.116 -15.1064 76.8572 -15.106 369.363 -145.543 76.8583 -145.542 211.988 GPRESSURE: 7849000 162.285 -7.09262 123.478 -70.083 387.724 -183.504 3.62291 -29.3249 282.697 PRESSAVG: 7849000 -4.90538 9.5756 17.559 9.57558 -26.8902 -0.923232 17.5589 -0.923211 41.0889 GPRESSAVG: 7849000 -5.33984 9.93218 17.8243 9.22114 -26.8275 -1.34466 17.1972 -0.75596 41.558 TIMING: 7849000 CPU: 20667.2, 0.00257462/step Wall: 20667.2, 0.00257462/step, 1.53834 hours remaining, 209.863281 MB of memory in use. ENERGY: 7849000 659.4981 1881.9016 1854.3896 101.0969 -213065.8111 18566.2183 0.0000 0.0000 34561.2701 -155441.4365 299.1996 -190002.7066 -155351.6936 299.5025 245.1555 277.5685 561214.1195 3.0978 3.1302 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7850000 WRITING COORDINATES TO RESTART FILE AT STEP 7850000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7850000 -43.1218 -79.3171 74.9166 -79.3162 -211.653 -57.923 74.9168 -57.9223 -31.4903 GPRESSURE: 7850000 -23.6155 -174.909 58.5007 30.2596 -195.381 28.9968 77.3302 -58.0845 31.9474 PRESSAVG: 7850000 -21.977 -19.6914 -22.1495 -19.6914 15.655 -4.40875 -22.1495 -4.40874 24.2339 GPRESSAVG: 7850000 -21.6794 -19.8947 -21.9484 -19.2388 15.8122 -4.08422 -21.7909 -4.75543 23.9345 TIMING: 7850000 CPU: 20669.8, 0.00258674/step Wall: 20669.8, 0.00258674/step, 1.54486 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7850000 622.2631 1937.3006 1833.0099 107.6815 -212585.0445 18056.0865 0.0000 0.0000 34444.5598 -155584.1430 298.1892 -190028.7029 -155490.9788 299.0658 -95.4217 -62.3496 562379.9964 5.9707 6.0224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7850000 WRITING VELOCITIES TO RESTART FILE AT STEP 7850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7851000 -68.125 115.939 -12.645 115.938 -22.2814 -99.5123 -12.6445 -99.5126 57.0018 GPRESSURE: 7851000 -44.69 179.722 -21.7229 76.9062 20.2412 -69.4745 -14.435 -156.438 96.3589 PRESSAVG: 7851000 -21.6541 -31.578 28.5996 -31.5781 1.4907 -12.1591 28.5996 -12.159 17.4888 GPRESSAVG: 7851000 -21.8173 -31.3628 28.6681 -32.0552 1.49997 -12.1236 28.4618 -12.0533 17.5492 TIMING: 7851000 CPU: 20672.4, 0.00258233/step Wall: 20672.4, 0.00258233/step, 1.54151 hours remaining, 209.863281 MB of memory in use. ENERGY: 7851000 649.6175 1964.2159 1854.6959 120.3507 -212836.9035 17996.3309 0.0000 0.0000 34661.1831 -155590.5094 300.0645 -190251.6925 -155503.2049 299.0544 -11.1349 23.9700 560975.3213 -0.8915 -0.9227 PRESSURE: 7852000 -90.0659 150.652 -60.1534 150.652 107.415 -33.2025 -60.1543 -33.2029 -130.393 GPRESSURE: 7852000 -18.8614 96.4759 -11.3846 146.589 115.554 15.1362 -63.5565 -128.513 -107.675 PRESSAVG: 7852000 10.9957 -9.18071 2.70062 -9.18074 45.9156 13.2139 2.70064 13.2139 -44.8601 GPRESSAVG: 7852000 11.3009 -9.25709 2.57328 -8.90736 45.6523 13.2017 2.68138 13.2583 -44.9225 TIMING: 7852000 CPU: 20674.9, 0.0025646/step Wall: 20674.9, 0.0025646/step, 1.53021 hours remaining, 209.863281 MB of memory in use. ENERGY: 7852000 634.6971 1948.5019 1833.1526 102.7571 -213299.1942 18160.7427 0.0000 0.0000 34602.3579 -156016.9849 299.5553 -190619.3428 -155915.3472 299.1983 -37.6815 -3.6606 561904.5324 4.0170 4.0102 LDB: ============= START OF LOAD BALANCING ============== 20678.9 LDB: ============== END OF LOAD BALANCING =============== 20678.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20679 LDB: ============= START OF LOAD BALANCING ============== 20679.2 LDB: Largest compute 5796 load 0.025108 is 20.9% of average load 0.120103 LDB: Average compute 0.001384 is 1.2% of average load 0.120103 LDB: TIME 20679.2 LOAD: AVG 0.120103 MAX 0.159852 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.562 MB LDB: TIME 20679.2 LOAD: AVG 0.120103 MAX 0.159852 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 20679.2 LOAD: AVG 0.120103 MAX 0.159852 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 20679.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20679.2 PRESSURE: 7853000 -180.037 44.9402 -160.378 44.9404 -81.1476 129.191 -160.378 129.191 123.029 GPRESSURE: 7853000 -148.666 -1.3315 -136.416 125.598 -38.8109 157.378 -204.563 156.06 148.755 PRESSAVG: 7853000 -12.594 17.2027 6.17876 17.2027 4.75348 24.1871 6.17876 24.1871 15.4403 GPRESSAVG: 7853000 -12.7231 17.0639 6.12138 17.5174 5.08572 24.2499 6.49198 24.2119 15.2802 TIMING: 7853000 CPU: 20677.5, 0.00257893/step Wall: 20677.5, 0.00257893/step, 1.53805 hours remaining, 211.914062 MB of memory in use. ENERGY: 7853000 619.2140 1874.4320 1808.6530 119.9623 -212953.3485 18281.5555 0.0000 0.0000 34566.4528 -155683.0789 299.2444 -190249.5318 -155590.0612 299.1487 -46.0519 -12.9072 562734.6550 2.5333 2.5476 PRESSURE: 7854000 -243.644 -123.005 88.0019 -123.004 -90.9699 115.197 88.003 115.197 -30.6931 GPRESSURE: 7854000 -233.934 -141.983 80.455 -169.484 -41.2765 134.893 51.0623 36.3875 0.922853 PRESSAVG: 7854000 -25.1996 21.8101 -5.72781 21.8101 28.7963 2.17256 -5.72779 2.17259 11.9887 GPRESSAVG: 7854000 -25.4728 21.9685 -5.8729 21.5085 28.933 2.23907 -5.80067 2.02493 12.1074 TIMING: 7854000 CPU: 20680.1, 0.0025645/step Wall: 20680.1, 0.0025645/step, 1.52873 hours remaining, 211.914062 MB of memory in use. ENERGY: 7854000 614.7939 1832.9754 1831.0023 118.9799 -212695.5552 18099.9431 0.0000 0.0000 34723.8144 -155474.0462 300.6067 -190197.8605 -155382.7928 299.4029 -121.7691 -91.4292 563937.0935 5.1951 5.1892 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7855000 WRITING COORDINATES TO RESTART FILE AT STEP 7855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7855000 -21.8496 -84.9053 -89.9244 -84.9057 27.1645 -108.185 -89.9236 -108.183 -208.537 GPRESSURE: 7855000 -55.5973 -137.235 -103.527 3.07052 88.6442 -72.6302 -83.5793 -143.756 -133.789 PRESSAVG: 7855000 18.92 -2.44463 22.199 -2.44462 -2.23925 -27.0277 22.199 -27.0276 -17.6312 GPRESSAVG: 7855000 18.9548 -2.68197 22.3115 -2.39914 -2.45223 -26.9226 22.102 -27.1884 -17.5603 TIMING: 7855000 CPU: 20682.7, 0.00262068/step Wall: 20682.7, 0.00262068/step, 1.56149 hours remaining, 211.914062 MB of memory in use. ENERGY: 7855000 625.5741 1864.6518 1841.3444 97.7897 -212629.6912 18046.3092 0.0000 0.0000 34653.2942 -155500.7278 299.9962 -190154.0220 -155403.2335 300.1330 -67.7406 -33.5807 561112.0700 -0.3168 -0.3526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7855000 PRESSURE: 7856000 36.4524 -25.8043 57.0257 -25.8044 -164.544 14.3184 57.0257 14.3185 -394.832 GPRESSURE: 7856000 121.078 19.2879 83.7696 61.136 -145.901 -57.9726 14.4031 90.7431 -391.709 PRESSAVG: 7856000 37.9428 -0.792174 -25.8005 -0.792182 -21.4759 -5.27864 -25.8005 -5.2786 -24.9819 GPRESSAVG: 7856000 38.0384 -0.443217 -26.0169 -0.791569 -21.6897 -5.41246 -26.1853 -4.73967 -24.9988 TIMING: 7856000 CPU: 20685.3, 0.0025675/step Wall: 20685.3, 0.0025675/step, 1.52909 hours remaining, 211.914062 MB of memory in use. ENERGY: 7856000 610.4398 1825.2360 1858.2457 113.7535 -212365.7602 17841.5013 0.0000 0.0000 34376.6812 -155739.9028 297.6016 -190116.5840 -155639.6163 299.8988 -174.3079 -138.8437 563777.4418 -2.8383 -2.8834 LDB: ============= START OF LOAD BALANCING ============== 20689.3 LDB: ============== END OF LOAD BALANCING =============== 20689.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20689.3 LDB: ============= START OF LOAD BALANCING ============== 20689.5 LDB: Largest compute 5796 load 0.025556 is 21.3% of average load 0.120054 LDB: Average compute 0.001380 is 1.1% of average load 0.120054 LDB: TIME 20689.5 LOAD: AVG 0.120054 MAX 0.163532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 20689.5 LOAD: AVG 0.120054 MAX 0.163532 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.18 MB LDB: TIME 20689.5 LOAD: AVG 0.120054 MAX 0.163532 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20689.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20689.6 PRESSURE: 7857000 200.344 -20.1047 -89.4215 -20.1046 -288.166 -0.659353 -89.4218 -0.658928 98.4478 GPRESSURE: 7857000 229.924 3.36098 -127.709 -67.1938 -280.631 54.1758 -41.2991 -83.4277 154.674 PRESSAVG: 7857000 0.61118 -12.9929 -0.548103 -12.9929 -2.5693 2.59596 -0.548128 2.59595 6.87437 GPRESSAVG: 7857000 0.665971 -12.5386 -0.598475 -13.5523 -2.64409 2.44777 -0.586027 2.11706 6.70633 TIMING: 7857000 CPU: 20687.8, 0.00257588/step Wall: 20687.8, 0.00257588/step, 1.53337 hours remaining, 211.468750 MB of memory in use. ENERGY: 7857000 635.6391 1831.8511 1867.2450 103.7200 -213077.1933 18212.5116 0.0000 0.0000 34746.5954 -155679.6310 300.8039 -190426.2264 -155587.8865 299.2829 3.5417 34.6558 562186.1746 1.6387 1.5761 PRESSURE: 7858000 -54.5038 92.7979 -134.445 92.7987 83.9882 -27.7337 -134.446 -27.7326 -130.631 GPRESSURE: 7858000 47.875 164.19 -124.505 6.94638 46.7703 12.5788 -148.026 -17.4154 -93.942 PRESSAVG: 7858000 1.48236 -5.44029 -27.0713 -5.4403 -22.5073 11.4833 -27.0712 11.4833 10.6199 GPRESSAVG: 7858000 1.5225 -5.58589 -27.1524 -4.81617 -22.6784 11.3825 -26.9471 11.5352 10.5792 TIMING: 7858000 CPU: 20690.4, 0.00256906/step Wall: 20690.4, 0.00256906/step, 1.52859 hours remaining, 211.468750 MB of memory in use. ENERGY: 7858000 658.1700 1922.8777 1816.2599 106.4404 -212944.1919 18059.5612 0.0000 0.0000 34878.8646 -155502.0181 301.9490 -190380.8826 -155404.2794 299.6848 -33.7156 0.2344 562810.4952 -3.4683 -3.5255 PRESSURE: 7859000 -114.507 -154.8 -177.888 -154.799 26.9764 60.7421 -177.888 60.7424 -238.848 GPRESSURE: 7859000 -73.6463 -135.884 -156.715 -112.986 88.615 108.04 -192.038 87.6676 -224.727 PRESSAVG: 7859000 -10.82 3.3836 -12.9288 3.38357 16.9762 3.13841 -12.9288 3.13846 -24.0971 GPRESSAVG: 7859000 -11.0856 3.63218 -12.8639 2.97637 17.2684 3.83214 -12.9086 2.94988 -24.3858 TIMING: 7859000 CPU: 20693, 0.0025695/step Wall: 20693, 0.0025695/step, 1.52814 hours remaining, 211.468750 MB of memory in use. ENERGY: 7859000 634.0955 1888.8858 1864.4811 105.3726 -212859.3456 18124.7949 0.0000 0.0000 34434.0381 -155807.6776 298.0981 -190241.7157 -155705.1148 299.3081 -108.7928 -69.9196 563382.5616 -5.9803 -6.0677 PRESSURE: 7860000 -89.922 47.9589 -16.3258 47.9586 43.9371 -55.0269 -16.3249 -55.0286 -138.841 GPRESSURE: 7860000 -46.9542 63.8273 -55.3298 -4.16128 74.4223 -5.8357 20.1032 -99.2105 -104.622 PRESSAVG: 7860000 -20.5715 13.0954 12.4496 13.0954 26.2748 -3.63851 12.4496 -3.6385 8.32153 GPRESSAVG: 7860000 -20.4698 12.7442 12.297 13.3388 26.1525 -3.85371 12.3102 -3.72285 8.35662 TIMING: 7860000 CPU: 20695.5, 0.00256497/step Wall: 20695.5, 0.00256497/step, 1.52473 hours remaining, 211.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7860000 640.4383 1866.6127 1812.1601 111.9202 -212487.9008 17953.8304 0.0000 0.0000 34825.7689 -155277.1702 301.4894 -190102.9391 -155178.6006 299.9992 -61.6085 -25.7179 562275.5623 4.6749 4.6798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7860000 WRITING COORDINATES TO RESTART FILE AT STEP 7860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20699.6 LDB: ============== END OF LOAD BALANCING =============== 20699.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20699.6 LDB: ============= START OF LOAD BALANCING ============== 20699.9 LDB: Largest compute 5796 load 0.025095 is 20.9% of average load 0.119998 LDB: Average compute 0.001374 is 1.1% of average load 0.119998 LDB: TIME 20699.9 LOAD: AVG 0.119998 MAX 0.159835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.465 MB LDB: TIME 20699.9 LOAD: AVG 0.119998 MAX 0.159835 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: TIME 20699.9 LOAD: AVG 0.119998 MAX 0.159835 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20699.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20699.9 PRESSURE: 7861000 -180.483 47.247 91.1254 47.2472 -76.1293 125.827 91.1258 125.827 -57.6503 GPRESSURE: 7861000 -135.493 26.009 67.7988 47.2177 29.5735 116.765 46.6174 195.842 -110.939 PRESSAVG: 7861000 16.9945 -16.7343 1.00705 -16.7344 -11.812 6.01393 1.00705 6.01383 1.27187 GPRESSAVG: 7861000 16.9024 -16.2911 1.17459 -16.791 -11.6454 6.48764 0.534831 5.75044 1.39116 TIMING: 7861000 CPU: 20698.2, 0.00264019/step Wall: 20698.2, 0.00264019/step, 1.56872 hours remaining, 209.863281 MB of memory in use. ENERGY: 7861000 661.2330 1841.9582 1854.1453 103.4085 -212500.1178 18148.7166 0.0000 0.0000 34586.7269 -155303.9294 299.4200 -189890.6563 -155211.3784 299.7047 -104.7542 -72.2862 565400.5844 2.1514 2.2161 PRESSURE: 7862000 -15.669 -102.126 16.0407 -102.126 -192.882 -109.645 16.0417 -109.644 223.355 GPRESSURE: 7862000 -18.3847 -47.0146 18.492 -108.567 -108.98 -129.534 68.0945 -82.9056 236.914 PRESSAVG: 7862000 -24.6762 -32.0894 8.85327 -32.0894 23.315 -12.8954 8.85326 -12.8953 7.81968 GPRESSAVG: 7862000 -24.7782 -32.1682 9.03956 -32.4202 23.4759 -13.1233 9.30563 -12.2214 7.70914 TIMING: 7862000 CPU: 20700.7, 0.00256138/step Wall: 20700.7, 0.00256138/step, 1.52117 hours remaining, 209.863281 MB of memory in use. ENERGY: 7862000 652.9708 1913.5766 1852.7647 117.6161 -212933.8664 18118.4596 0.0000 0.0000 34914.3953 -155364.0832 302.2566 -190278.4785 -155276.3542 300.3906 4.9346 36.5164 561685.3543 2.1528 2.1356 PRESSURE: 7863000 135.66 139.165 94.2745 139.165 -163.678 155.967 94.2749 155.967 24.486 GPRESSURE: 7863000 144.234 115.972 57.2849 216.504 -145.599 153.812 105.388 209.165 98.858 PRESSAVG: 7863000 8.72312 7.76157 12.1018 7.76157 -7.60839 18.0063 12.1018 18.0063 -5.60782 GPRESSAVG: 7863000 8.6295 7.91817 11.7071 8.45659 -7.65762 17.8975 12.3103 17.8085 -5.4693 TIMING: 7863000 CPU: 20703.3, 0.00255596/step Wall: 20703.3, 0.00255596/step, 1.51725 hours remaining, 209.863281 MB of memory in use. ENERGY: 7863000 633.3133 1884.4804 1838.6890 105.4688 -212984.7216 18171.7559 0.0000 0.0000 34642.5110 -155708.5031 299.9029 -190351.0141 -155609.1532 300.1669 -1.1773 32.4976 563239.7254 -1.4977 -1.4991 PRESSURE: 7864000 -80.8703 14.3404 201.501 14.3405 -37.9294 35.0875 201.502 35.0883 -89.6452 GPRESSURE: 7864000 8.69373 -15.9816 207.474 29.1841 -20.311 78.3429 169.874 19.6844 -98.3528 PRESSAVG: 7864000 3.36534 10.417 -5.43635 10.417 -2.29997 6.16221 -5.43635 6.16219 4.0409 GPRESSAVG: 7864000 3.58665 10.4882 -4.68383 9.85797 -2.55758 5.90478 -5.58191 6.27727 4.09021 TIMING: 7864000 CPU: 20705.9, 0.00256015/step Wall: 20705.9, 0.00256015/step, 1.51902 hours remaining, 209.863281 MB of memory in use. ENERGY: 7864000 639.3785 1895.8149 1833.9769 108.6712 -212670.9688 18019.8544 0.0000 0.0000 34603.9897 -155569.2832 299.5694 -190173.2730 -155480.2742 299.0005 -69.4816 -36.6567 561457.7984 1.7021 1.7064 LDB: ============= START OF LOAD BALANCING ============== 20709.9 LDB: ============== END OF LOAD BALANCING =============== 20709.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20709.9 LDB: ============= START OF LOAD BALANCING ============== 20710.1 LDB: Largest compute 5796 load 0.025539 is 21.3% of average load 0.120055 LDB: Average compute 0.001380 is 1.1% of average load 0.120055 LDB: TIME 20710.1 LOAD: AVG 0.120055 MAX 0.158915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 20710.1 LOAD: AVG 0.120055 MAX 0.158915 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 20710.1 LOAD: AVG 0.120055 MAX 0.158915 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: ============== END OF LOAD BALANCING =============== 20710.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20710.1 PRESSURE: 7865000 -121.463 -203.757 126.053 -203.758 -40.4893 11.117 126.052 11.1181 279.323 GPRESSURE: 7865000 -27.8432 -244.979 111.391 -169.971 -16.5225 16.8779 104.366 0.259708 261.128 PRESSAVG: 7865000 1.46871 -1.72697 -25.8256 -1.72697 -16.5235 22.2904 -25.8256 22.2903 9.55569 GPRESSAVG: 7865000 1.30291 -2.07667 -26.2667 -1.5788 -16.0984 22.7482 -25.8616 22.1878 9.3407 TIMING: 7865000 CPU: 20708.4, 0.0025743/step Wall: 20708.4, 0.0025743/step, 1.5267 hours remaining, 212.117188 MB of memory in use. ENERGY: 7865000 634.4017 1899.7888 1835.5846 112.1920 -213264.7271 18314.0361 0.0000 0.0000 34519.5145 -155949.2093 298.8381 -190468.7238 -155855.8615 299.4815 39.1236 72.2541 561372.5013 -1.8330 -1.8183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7865000 WRITING COORDINATES TO RESTART FILE AT STEP 7865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7866000 -99.1736 75.5963 -2.58271 75.5967 -3.52504 -10.7856 -2.58278 -10.7856 42.6318 GPRESSURE: 7866000 -80.5546 74.4439 54.6405 100.08 35.7942 -22.3953 -8.73333 -19.244 78.493 PRESSAVG: 7866000 31.2159 11.67 -35.826 11.67 -40.4688 3.9488 -35.826 3.94881 -1.1109 GPRESSAVG: 7866000 31.6571 11.8161 -35.8686 11.8398 -41.0357 3.52462 -36.0815 3.88422 -0.851918 TIMING: 7866000 CPU: 20711, 0.00258003/step Wall: 20711, 0.00258003/step, 1.52939 hours remaining, 212.222656 MB of memory in use. ENERGY: 7866000 656.5273 1925.0788 1826.8958 103.6775 -213066.4449 18340.5860 0.0000 0.0000 34412.2729 -155801.4066 297.9097 -190213.6795 -155705.8982 298.7945 -20.0223 11.2442 563388.7697 -3.4546 -3.4102 PRESSURE: 7867000 -347.947 -28.9272 171.261 -28.9264 262.803 8.75507 171.261 8.75492 26.4578 GPRESSURE: 7867000 -251.732 -34.7219 198.807 8.69064 257.061 51.7288 129.071 -1.12815 42.3906 PRESSAVG: 7867000 -3.4501 -1.06876 -9.90983 -1.06874 19.404 6.49556 -9.90983 6.49553 -1.6318 GPRESSAVG: 7867000 -3.94651 -1.42733 -9.747 -1.11166 19.806 6.39484 -9.63173 6.40678 -1.49919 TIMING: 7867000 CPU: 20713.6, 0.00256005/step Wall: 20713.6, 0.00256005/step, 1.51683 hours remaining, 212.222656 MB of memory in use. ENERGY: 7867000 618.2923 1967.0917 1822.8085 112.3173 -212831.2688 18069.4568 0.0000 0.0000 34492.9026 -155748.3996 298.6077 -190241.3023 -155650.1383 299.5907 -19.5621 15.9067 562474.1721 4.7740 4.7868 PRESSURE: 7868000 152.25 50.2667 121.177 50.2671 168.572 -202.562 121.178 -202.563 -330.541 GPRESSURE: 7868000 134.862 -34.1306 137.801 59.1457 214.554 -147.793 109.652 -227.321 -271.893 PRESSAVG: 7868000 9.73326 1.37563 42.5401 1.3756 6.89742 -2.90874 42.5401 -2.90873 -8.54403 GPRESSAVG: 7868000 9.77982 1.78608 42.9256 1.52393 6.76129 -2.91854 42.0298 -3.00998 -8.43467 TIMING: 7868000 CPU: 20716.1, 0.00255685/step Wall: 20716.1, 0.00255685/step, 1.51422 hours remaining, 212.425781 MB of memory in use. ENERGY: 7868000 629.5020 1894.4803 1843.6691 117.9376 -212628.1245 18052.1039 0.0000 0.0000 34519.3502 -155571.0814 298.8367 -190090.4316 -155481.4402 299.8899 -3.2399 25.8409 562535.7586 2.6955 2.7021 LDB: ============= START OF LOAD BALANCING ============== 20720.2 LDB: ============== END OF LOAD BALANCING =============== 20720.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20720.2 LDB: ============= START OF LOAD BALANCING ============== 20720.4 LDB: Largest compute 5796 load 0.025327 is 21.1% of average load 0.120094 LDB: Average compute 0.001376 is 1.1% of average load 0.120094 LDB: TIME 20720.4 LOAD: AVG 0.120094 MAX 0.161361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.887 MB LDB: TIME 20720.4 LOAD: AVG 0.120094 MAX 0.161361 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: TIME 20720.4 LOAD: AVG 0.120094 MAX 0.161361 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20720.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20720.4 PRESSURE: 7869000 -52.7923 3.83611 7.02461 3.83454 -27.5986 -48.6492 7.02452 -48.6507 31.1937 GPRESSURE: 7869000 -56.0379 -46.9308 56.366 -71.1722 19.6464 -51.3914 0.106948 -133.516 97.7807 PRESSAVG: 7869000 19.2677 -1.968 -25.6942 -1.96801 -22.2687 17.4308 -25.6942 17.4307 7.18193 GPRESSAVG: 7869000 19.4332 -1.87242 -26.0651 -2.39032 -22.4756 17.8414 -25.3227 17.6024 7.38881 TIMING: 7869000 CPU: 20718.7, 0.00258186/step Wall: 20718.7, 0.00258186/step, 1.52832 hours remaining, 211.078125 MB of memory in use. ENERGY: 7869000 611.5664 1875.7992 1813.6178 110.8493 -213118.7667 18263.9466 0.0000 0.0000 34658.8401 -155784.1473 300.0442 -190442.9874 -155697.8946 299.3214 -16.3991 20.4631 561843.9673 1.3936 1.4488 PRESSURE: 7870000 -7.04342 -100.713 -43.043 -100.713 -16.1125 -24.1905 -43.0432 -24.189 -256.26 GPRESSURE: 7870000 3.70813 -196.369 -71.1577 -68.992 -16.9064 -8.78933 -19.5148 56.1753 -160.207 PRESSAVG: 7870000 -7.41922 -2.81656 2.38086 -2.81654 36.0318 -3.97881 2.38089 -3.97881 -36.248 GPRESSAVG: 7870000 -7.27129 -2.4963 2.51741 -2.77385 36.2178 -4.38978 2.19601 -4.11452 -36.5365 TIMING: 7870000 CPU: 20721.3, 0.00256082/step Wall: 20721.3, 0.00256082/step, 1.51515 hours remaining, 211.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7870000 631.8075 1906.6247 1819.9903 97.5838 -212830.9594 18162.0447 0.0000 0.0000 34600.1046 -155612.8039 299.5358 -190212.9085 -155514.0506 299.6255 -93.1387 -57.8017 563745.3029 -2.5451 -2.5300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7870000 WRITING COORDINATES TO RESTART FILE AT STEP 7870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7871000 185.097 48.5294 -106.892 48.5292 105.223 -122.016 -106.892 -122.016 -191.603 GPRESSURE: 7871000 191.115 72.8072 -124.204 -2.30785 206.907 -183.851 -154.49 -133.954 -190.316 PRESSAVG: 7871000 12.7611 -17.4061 20.0576 -17.4061 -8.86869 -6.2666 20.0576 -6.26663 -1.82948 GPRESSAVG: 7871000 12.7998 -17.4977 19.785 -16.903 -9.13752 -6.0866 20.4703 -6.43403 -1.76648 TIMING: 7871000 CPU: 20723.9, 0.00264329/step Wall: 20723.9, 0.00264329/step, 1.56321 hours remaining, 211.406250 MB of memory in use. ENERGY: 7871000 619.3972 1878.5530 1859.7578 109.9160 -213074.4842 18079.1651 0.0000 0.0000 34804.1358 -155723.5594 301.3021 -190527.6951 -155626.7442 298.9349 32.9057 69.2356 561156.6872 0.6876 0.6319 PRESSURE: 7872000 72.785 -42.2504 31.0946 -42.2521 75.2681 -48.6521 31.095 -48.6495 108.768 GPRESSURE: 7872000 136.812 -74.9972 17.7006 -56.1501 106.038 -19.6682 33.6746 -121.575 111.105 PRESSAVG: 7872000 -19.5042 29.0665 -8.98483 29.0665 18.3224 5.09576 -8.98486 5.09578 7.39844 GPRESSAVG: 7872000 -19.5435 28.8032 -9.14943 28.8061 18.495 5.03541 -8.46545 5.24579 7.68904 TIMING: 7872000 CPU: 20726.5, 0.00256484/step Wall: 20726.5, 0.00256484/step, 1.5161 hours remaining, 211.406250 MB of memory in use. ENERGY: 7872000 668.6588 1801.8370 1835.5067 121.8892 -212658.3451 18215.8745 0.0000 0.0000 34643.6177 -155370.9612 299.9125 -190014.5789 -155281.5624 299.8931 85.6069 117.9846 560730.8613 2.0722 2.2135 LDB: ============= START OF LOAD BALANCING ============== 20730.5 LDB: ============== END OF LOAD BALANCING =============== 20730.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20730.5 LDB: ============= START OF LOAD BALANCING ============== 20730.8 LDB: Largest compute 5796 load 0.024189 is 20.2% of average load 0.119866 LDB: Average compute 0.001373 is 1.1% of average load 0.119866 LDB: TIME 20730.8 LOAD: AVG 0.119866 MAX 0.16438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 20730.8 LOAD: AVG 0.119866 MAX 0.16438 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 20730.8 LOAD: AVG 0.119866 MAX 0.16438 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20730.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20730.8 PRESSURE: 7873000 26.1474 -4.03968 155.634 -4.03914 -46.9732 -95.0195 155.633 -95.0178 -356.578 GPRESSURE: 7873000 24.1532 -57.0842 97.3146 39.3549 -3.71115 -122.518 173.082 -104.171 -299.06 PRESSAVG: 7873000 -6.56338 11.2465 5.08209 11.2465 11.7834 3.88718 5.08205 3.88726 -1.62478 GPRESSAVG: 7873000 -6.62211 11.0196 5.46336 11.6792 11.9346 4.16552 4.58527 3.97273 -1.73582 TIMING: 7873000 CPU: 20729.1, 0.00257759/step Wall: 20729.1, 0.00257759/step, 1.52293 hours remaining, 210.613281 MB of memory in use. ENERGY: 7873000 647.3196 1882.9252 1858.9831 100.4754 -212583.6006 17773.0980 0.0000 0.0000 34581.9608 -155738.8385 299.3787 -190320.7993 -155644.5402 299.9084 -125.8011 -92.8725 561658.2299 1.1984 1.1922 PRESSURE: 7874000 131.573 -167.405 104.444 -167.405 -20.7719 51.3355 104.444 51.3352 -95.6082 GPRESSURE: 7874000 171.192 -165.517 84.6914 -113.362 26.8027 -17.6354 136.209 94.4458 -77.2014 PRESSAVG: 7874000 3.17312 -12.6765 18.1371 -12.6765 20.451 19.2233 18.1371 19.2232 -27.133 GPRESSAVG: 7874000 3.5765 -11.8751 18.0934 -12.9661 20.356 18.9576 17.91 19.2052 -27.3409 TIMING: 7874000 CPU: 20731.6, 0.00255849/step Wall: 20731.6, 0.00255849/step, 1.51093 hours remaining, 210.613281 MB of memory in use. ENERGY: 7874000 642.5159 1882.8018 1834.1208 107.2690 -212446.6023 18037.3779 0.0000 0.0000 34591.5247 -155350.9922 299.4615 -189942.5169 -155258.7462 299.6851 5.0642 40.2645 561212.4647 -1.1696 -1.1361 PRESSURE: 7875000 378.473 -22.5642 166.449 -22.5639 76.8426 -120.003 166.449 -120.003 195.125 GPRESSURE: 7875000 428.977 -26.91 100.061 -79.6678 56.6983 -94.5944 225.294 -152.005 252.465 PRESSAVG: 7875000 -2.54375 -9.14289 27.7916 -9.1429 5.3666 -22.8432 27.7916 -22.8433 2.89299 GPRESSAVG: 7875000 -2.76915 -9.81939 27.3474 -8.99199 5.59212 -22.54 28.2782 -23.2464 3.08985 TIMING: 7875000 CPU: 20734.2, 0.00256179/step Wall: 20734.2, 0.00256179/step, 1.51217 hours remaining, 210.613281 MB of memory in use. ENERGY: 7875000 633.2392 1944.3676 1844.6494 106.8416 -212731.9699 18250.5407 0.0000 0.0000 34717.4387 -155234.8927 300.5515 -189952.3314 -155139.3442 300.3756 216.8136 246.0465 560715.4637 1.9053 1.9709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7875000 WRITING COORDINATES TO RESTART FILE AT STEP 7875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7876000 157.502 42.7952 92.1689 42.7958 2.38883 -90.0188 92.1685 -90.0179 -49.2709 GPRESSURE: 7876000 170.505 -6.44527 60.809 75.9576 48.4687 -53.7615 52.3204 -84.929 -1.60054 PRESSAVG: 7876000 16.0163 -4.2442 15.5357 -4.24423 -9.73171 2.89899 15.5358 2.89897 -16.3467 GPRESSAVG: 7876000 16.0864 -3.94627 15.8937 -3.99763 -9.42068 2.82291 15.0545 3.14509 -16.5417 TIMING: 7876000 CPU: 20736.8, 0.00262093/step Wall: 20736.8, 0.00262093/step, 1.54635 hours remaining, 210.738281 MB of memory in use. ENERGY: 7876000 632.3904 1860.8376 1804.8165 100.7581 -212900.7867 18311.8128 0.0000 0.0000 34501.3805 -155688.7908 298.6811 -190190.1713 -155603.7511 299.8464 36.8732 72.4577 562785.4589 -3.3541 -3.2920 LDB: ============= START OF LOAD BALANCING ============== 20740.8 LDB: ============== END OF LOAD BALANCING =============== 20740.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20740.8 LDB: ============= START OF LOAD BALANCING ============== 20741.1 LDB: Largest compute 5796 load 0.023223 is 19.4% of average load 0.119900 LDB: Average compute 0.001369 is 1.1% of average load 0.119900 LDB: TIME 20741.1 LOAD: AVG 0.1199 MAX 0.158555 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 20741.1 LOAD: AVG 0.1199 MAX 0.158555 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 20741.1 LOAD: AVG 0.1199 MAX 0.158555 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 20741.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20741.1 PRESSURE: 7877000 -325.452 8.74323 -28.1061 8.74449 -359.826 -57.4203 -28.1056 -57.4177 -226.444 GPRESSURE: 7877000 -295.969 6.7656 -99.222 -62.8345 -285.257 -47.4036 -89.7776 -44.3555 -227.054 PRESSAVG: 7877000 -0.256992 1.19119 -30.4251 1.19117 0.00527704 -21.9649 -30.4251 -21.9649 12.0358 GPRESSAVG: 7877000 -0.374811 1.16366 -30.6037 0.633339 -0.332226 -22.6266 -30.3486 -21.4395 12.2932 TIMING: 7877000 CPU: 20739.4, 0.00257191/step Wall: 20739.4, 0.00257191/step, 1.51671 hours remaining, 209.863281 MB of memory in use. ENERGY: 7877000 660.6627 1851.1178 1843.0730 103.1171 -212131.5365 17640.9996 0.0000 0.0000 34467.3390 -155565.2274 298.3864 -190032.5663 -155470.1648 299.6319 -303.9077 -269.4267 563615.4958 3.9280 3.8621 PRESSURE: 7878000 -116.024 37.0104 119.584 37.0108 -66.4841 56.7478 119.585 56.7472 -129.855 GPRESSURE: 7878000 -0.295486 40.8088 114.702 -16.5009 -27.2088 19.4919 144.421 83.7645 -188.578 PRESSAVG: 7878000 12.7052 4.31149 0.0244206 4.31149 49.7096 14.194 0.024407 14.194 -57.2028 GPRESSAVG: 7878000 12.9363 4.89585 0.0461982 4.33552 49.7066 15.0254 -0.0778101 13.7487 -57.2991 TIMING: 7878000 CPU: 20741.9, 0.00256361/step Wall: 20741.9, 0.00256361/step, 1.5111 hours remaining, 210.066406 MB of memory in use. ENERGY: 7878000 663.2243 1838.1311 1862.5659 117.6255 -212552.3813 18088.6598 0.0000 0.0000 34635.1235 -155347.0513 299.8389 -189982.1748 -155253.0539 299.9797 -104.1210 -72.0273 563696.4304 1.7373 1.7813 PRESSURE: 7879000 62.9954 -24.5915 43.7743 -24.5912 259.007 -88.2201 43.7732 -88.2208 132.954 GPRESSURE: 7879000 122.102 -59.1086 -35.801 78.1369 297.376 -76.5333 141.474 -173.024 127.466 PRESSAVG: 7879000 -22.5988 -17.014 -5.30327 -17.014 -13.9779 14.9033 -5.30324 14.9034 43.4274 GPRESSAVG: 7879000 -22.7924 -17.3548 -5.69878 -16.8867 -13.8542 14.3777 -4.81059 15.2108 43.3413 TIMING: 7879000 CPU: 20744.5, 0.00256265/step Wall: 20744.5, 0.00256265/step, 1.50983 hours remaining, 210.066406 MB of memory in use. ENERGY: 7879000 594.9173 1893.3790 1823.5111 104.1801 -212501.6206 18056.0086 0.0000 0.0000 34416.9536 -155612.6708 297.9502 -190029.6244 -155513.4259 299.6591 151.6522 182.3147 560119.4713 2.2836 2.2315 PRESSURE: 7880000 32.1956 -1.04035 0.185929 -1.04052 -50.8479 50.165 0.18569 50.1667 78.3386 GPRESSURE: 7880000 48.6923 -37.0869 8.27959 27.5895 -77.1544 37.8907 52.2055 58.0283 188.358 PRESSAVG: 7880000 -29.0285 21.5656 14.887 21.5656 -10.266 -18.745 14.8869 -18.745 41.6027 GPRESSAVG: 7880000 -28.9862 21.4732 15.7821 21.9676 -10.2792 -18.8897 14.4443 -19.0867 41.6669 TIMING: 7880000 CPU: 20747.1, 0.00255782/step Wall: 20747.1, 0.00255782/step, 1.50627 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7880000 674.0674 1886.6292 1837.8607 113.3878 -212633.0653 18063.2762 0.0000 0.0000 34363.9176 -155693.9265 297.4911 -190057.8441 -155591.9192 299.5579 19.8954 53.2987 561447.9937 0.7694 0.8005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7880000 WRITING VELOCITIES TO RESTART FILE AT STEP 7880000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7880000 WRITING COORDINATES TO RESTART FILE AT STEP 7880000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 20751.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20751.1 LDB: =============== DONE WITH MIGRATION ================ 20751.1 LDB: ============= START OF LOAD BALANCING ============== 20751.4 LDB: Largest compute 5796 load 0.025006 is 20.9% of average load 0.119718 LDB: Average compute 0.001374 is 1.1% of average load 0.119718 LDB: TIME 20751.4 LOAD: AVG 0.119718 MAX 0.161945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.305 MB LDB: TIME 20751.4 LOAD: AVG 0.119718 MAX 0.161945 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: TIME 20751.4 LOAD: AVG 0.119718 MAX 0.161945 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: ============== END OF LOAD BALANCING =============== 20751.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20751.4 PRESSURE: 7881000 63.0169 165.917 18.96 165.916 39.5889 109.368 18.9606 109.367 227.782 GPRESSURE: 7881000 76.8776 182.882 168.456 147.454 89.5954 69.1544 -53.9938 100.429 265.311 PRESSAVG: 7881000 0.895851 -18.8229 -8.97027 -18.8229 -0.803066 9.68384 -8.97026 9.68378 21.8965 GPRESSAVG: 7881000 0.87344 -19.2863 -9.39292 -18.7202 -0.871018 9.63976 -9.24918 9.89025 22.0154 TIMING: 7881000 CPU: 20749.7, 0.0025936/step Wall: 20749.7, 0.0025936/step, 1.52662 hours remaining, 211.144531 MB of memory in use. ENERGY: 7881000 640.0177 1851.2823 1843.0298 95.7271 -213407.5257 18476.6596 0.0000 0.0000 34637.5368 -155863.2724 299.8598 -190500.8092 -155769.1498 299.3355 110.1294 143.9281 561906.5683 7.3298 7.3393 PRESSURE: 7882000 -122.624 -35.1534 -161.565 -35.1532 -62.6732 -66.9845 -161.564 -66.9834 90.7156 GPRESSURE: 7882000 -136.931 15.616 -72.7774 -106.72 28.737 -129.801 -139.311 44.1854 118.842 PRESSAVG: 7882000 3.90586 19.5662 -3.99755 19.5661 6.10037 -14.3367 -3.99753 -14.3367 1.73663 GPRESSAVG: 7882000 4.11244 19.9905 -4.01383 19.9879 6.09084 -14.2693 -3.20396 -13.8412 1.63025 TIMING: 7882000 CPU: 20752.2, 0.00256573/step Wall: 20752.2, 0.00256573/step, 1.50951 hours remaining, 211.144531 MB of memory in use. ENERGY: 7882000 650.8572 1826.4458 1866.6620 112.5025 -213333.4102 18274.7674 0.0000 0.0000 34587.6527 -156014.5226 299.4280 -190602.1753 -155911.4366 298.9874 -31.5272 3.5492 561415.4111 3.9143 3.9445 PRESSURE: 7883000 -196.731 44.4006 -181.851 44.4008 -6.33644 113.168 -181.85 113.166 105.438 GPRESSURE: 7883000 -251.968 -6.99752 -190.629 127.521 65.7194 45.6295 -177.296 171.007 183.747 PRESSAVG: 7883000 19.3186 6.10205 -23.4473 6.10203 -37.1076 20.4924 -23.4473 20.4924 17.3541 GPRESSAVG: 7883000 18.9433 5.75117 -23.5144 5.6247 -37.1336 20.5889 -23.6074 20.0403 17.5877 TIMING: 7883000 CPU: 20754.8, 0.00256308/step Wall: 20754.8, 0.00256308/step, 1.50723 hours remaining, 211.144531 MB of memory in use. ENERGY: 7883000 636.7254 1896.8527 1834.4748 101.7263 -212597.7408 18001.5854 0.0000 0.0000 34400.0190 -155726.3571 297.8036 -190126.3761 -155636.3505 299.3212 -32.5432 -0.8338 562151.5812 -0.1449 -0.2009 PRESSURE: 7884000 53.7191 69.0033 -98.1191 69.0033 180.582 -11.6575 -98.1175 -11.6579 192.577 GPRESSURE: 7884000 105.608 127.49 28.0385 56.0874 239.99 5.99711 -138.8 18.1731 191.111 PRESSAVG: 7884000 -9.63712 4.14824 -56.7916 4.14825 12.4522 25.7366 -56.7915 25.7366 12.9151 GPRESSAVG: 7884000 -9.35441 4.45209 -56.389 3.88941 12.1551 25.9928 -57.3614 25.592 12.8633 TIMING: 7884000 CPU: 20757.3, 0.00256846/step Wall: 20757.3, 0.00256846/step, 1.50968 hours remaining, 211.144531 MB of memory in use. ENERGY: 7884000 637.0439 1884.5019 1845.2990 104.0304 -213213.6495 18427.0907 0.0000 0.0000 34556.3482 -155759.3354 299.1570 -190315.6836 -155660.8509 299.9762 142.2927 178.9030 560812.7244 5.2434 5.2213 LDB: ============= START OF LOAD BALANCING ============== 20761.4 LDB: ============== END OF LOAD BALANCING =============== 20761.4 LDB: =============== DONE WITH MIGRATION ================ 20761.4 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20761.6 LDB: Largest compute 5796 load 0.023503 is 19.6% of average load 0.119677 LDB: Average compute 0.001371 is 1.1% of average load 0.119677 LDB: TIME 20761.6 LOAD: AVG 0.119677 MAX 0.162439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 20761.6 LOAD: AVG 0.119677 MAX 0.162439 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: TIME 20761.6 LOAD: AVG 0.119677 MAX 0.162439 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: ============== END OF LOAD BALANCING =============== 20761.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20761.6 PRESSURE: 7885000 -258.176 26.6089 119.338 26.6093 -54.7631 9.34678 119.338 9.34686 -83.2707 GPRESSURE: 7885000 -194.986 -53.0672 64.3599 53.6271 -9.81794 46.2692 123.405 -18.4091 -92.6932 PRESSAVG: 7885000 -64.5879 -0.671619 -13.6631 -0.671611 29.6472 25.0564 -13.6631 25.0564 30.8587 GPRESSAVG: 7885000 -64.4856 -0.906139 -14.181 -0.0564633 29.6863 25.19 -13.2131 25.2646 30.6553 TIMING: 7885000 CPU: 20759.9, 0.00257072/step Wall: 20759.9, 0.00257072/step, 1.5103 hours remaining, 210.175781 MB of memory in use. ENERGY: 7885000 647.8723 1883.2431 1851.5843 109.5132 -213063.7044 18110.7481 0.0000 0.0000 34372.1743 -156088.5690 297.5626 -190460.7433 -155992.1845 298.1916 -132.0699 -99.1656 562543.0572 -1.3607 -1.3813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7885000 WRITING COORDINATES TO RESTART FILE AT STEP 7885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7886000 291.771 107.446 -84.1548 107.445 1.30086 5.32736 -84.1557 5.32805 12.5558 GPRESSURE: 7886000 306.561 159.129 -120.482 39.5434 25.4201 -41.2211 -49.5458 70.1348 68.6629 PRESSAVG: 7886000 -8.00772 -11.5811 2.63659 -11.5811 17.5477 -2.0262 2.63658 -2.02619 -29.3964 GPRESSAVG: 7886000 -8.35288 -11.5675 2.7356 -11.433 17.8896 -2.15418 2.48955 -1.8707 -29.3528 TIMING: 7886000 CPU: 20762.5, 0.00262295/step Wall: 20762.5, 0.00262295/step, 1.54025 hours remaining, 210.175781 MB of memory in use. ENERGY: 7886000 634.8076 1903.4328 1813.2345 107.5174 -213129.7421 18137.1622 0.0000 0.0000 34571.8005 -155961.7872 299.2907 -190533.5877 -155876.5428 297.9684 101.8759 133.5481 560803.1185 -6.6188 -6.6054 PRESSURE: 7887000 324.602 -70.9734 75.2446 -70.9747 199.589 -89.4204 75.2444 -89.4208 248.525 GPRESSURE: 7887000 420.108 -32.3601 123.12 -41.486 204.574 -67.8922 11.8931 -60.6435 255.635 PRESSAVG: 7887000 -4.22785 -4.3996 -21.8197 -4.39962 2.8613 -1.16862 -21.8197 -1.16869 -0.941652 GPRESSAVG: 7887000 -3.92957 -4.61594 -21.7008 -4.37469 2.50929 -1.30929 -21.7846 -1.23674 -0.756853 TIMING: 7887000 CPU: 20765.1, 0.00256318/step Wall: 20765.1, 0.00256318/step, 1.50444 hours remaining, 210.175781 MB of memory in use. ENERGY: 7887000 640.8476 1965.4579 1815.6464 119.0599 -213507.5215 18662.4339 0.0000 0.0000 34670.6173 -155633.4586 300.1462 -190304.0758 -155552.7350 299.3081 257.5719 293.4390 561199.3805 -0.7694 -0.7257 PRESSURE: 7888000 -115.366 -45.1734 120.337 -45.1726 -259.275 -9.72277 120.337 -9.72261 185.821 GPRESSURE: 7888000 -84.5226 -27.2796 104.181 -163.504 -238.949 -13.8624 90.6718 -42.8266 234.957 PRESSAVG: 7888000 -18.1018 -7.28988 2.91394 -7.28988 6.12088 22.1514 2.91397 22.1514 27.7139 GPRESSAVG: 7888000 -18.1603 -7.01175 2.77448 -7.23584 6.31494 22.3069 2.52626 21.93 27.5477 TIMING: 7888000 CPU: 20767.7, 0.00256606/step Wall: 20767.7, 0.00256606/step, 1.50542 hours remaining, 210.175781 MB of memory in use. ENERGY: 7888000 664.4718 1895.9692 1830.2445 120.7994 -212560.7217 18171.5067 0.0000 0.0000 34373.4819 -155504.2481 297.5739 -189877.7300 -155406.2110 299.4153 -62.9401 -29.5050 564535.7345 5.2443 5.2341 LDB: ============= START OF LOAD BALANCING ============== 20771.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20771.7 LDB: =============== DONE WITH MIGRATION ================ 20771.7 LDB: ============= START OF LOAD BALANCING ============== 20771.9 LDB: Largest compute 5796 load 0.024920 is 20.8% of average load 0.119794 LDB: Average compute 0.001370 is 1.1% of average load 0.119794 LDB: TIME 20772 LOAD: AVG 0.119794 MAX 0.163266 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 20772 LOAD: AVG 0.119794 MAX 0.163266 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 20772 LOAD: AVG 0.119794 MAX 0.163266 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: ============== END OF LOAD BALANCING =============== 20772 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20772 PRESSURE: 7889000 -136.921 -30.4143 185.168 -30.4157 -268.477 240.318 185.169 240.319 -139.899 GPRESSURE: 7889000 -77.1921 -66.7146 301.274 -90.9522 -177.176 250.135 40.308 207.328 -194.514 PRESSAVG: 7889000 -13.3194 16.1802 39.2764 16.1802 11.3391 7.176 39.2764 7.176 10.6349 GPRESSAVG: 7889000 -13.3579 16.298 39.1257 16.0826 11.2297 7.43408 39.303 7.09341 10.8749 TIMING: 7889000 CPU: 20770.3, 0.00257974/step Wall: 20770.3, 0.00257974/step, 1.51273 hours remaining, 210.472656 MB of memory in use. ENERGY: 7889000 637.1071 1877.8363 1849.9359 116.0828 -212409.1965 17921.3479 0.0000 0.0000 34438.9110 -155567.9755 298.1403 -190006.8865 -155473.3992 299.5427 -181.7658 -149.6274 562813.2258 2.8849 2.9156 PRESSURE: 7890000 -161.34 35.161 -26.9317 35.1609 -126.575 137.531 -26.9327 137.53 90.5247 GPRESSURE: 7890000 -134.433 -6.9699 -55.3465 -24.6932 -118.355 147.605 19.959 125.908 162.832 PRESSAVG: 7890000 27.4323 -21.5411 9.92693 -21.5411 -14.8611 23.8337 9.92697 23.8337 -42.019 GPRESSAVG: 7890000 27.1676 -21.095 10.0432 -21.8313 -14.9462 23.7926 10.1836 24.1806 -41.9802 TIMING: 7890000 CPU: 20772.8, 0.00256172/step Wall: 20772.8, 0.00256172/step, 1.50145 hours remaining, 210.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7890000 627.7139 1901.6774 1859.3447 112.2629 -212713.2813 18090.3851 0.0000 0.0000 34371.9999 -155749.8973 297.5610 -190121.8972 -155656.9738 298.9982 -65.7967 -29.9856 562181.7108 -9.8159 -9.9196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7890000 WRITING COORDINATES TO RESTART FILE AT STEP 7890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7891000 -291.509 80.7194 -26.2698 80.7199 -116.785 -69.6634 -26.2695 -69.6625 -107.62 GPRESSURE: 7891000 -284.866 142.261 -5.21972 82.55 -72.7157 -56.2025 18.4095 -68.7366 -53.7757 PRESSAVG: 7891000 -5.26694 -2.67511 -11.4558 -2.67508 10.4409 2.32907 -11.4557 2.32902 3.51522 GPRESSAVG: 7891000 -5.29445 -2.87732 -11.5301 -2.60917 10.426 2.29817 -11.6264 2.59118 3.29295 TIMING: 7891000 CPU: 20775.4, 0.00259665/step Wall: 20775.4, 0.00259665/step, 1.5212 hours remaining, 210.542969 MB of memory in use. ENERGY: 7891000 646.5523 1879.7860 1838.6909 105.7586 -213166.3284 18143.6184 0.0000 0.0000 34455.9877 -156095.9345 298.2881 -190551.9222 -156004.1177 298.5665 -171.9710 -137.1191 562290.8953 2.8964 2.8082 PRESSURE: 7892000 203.492 4.06416 6.94369 4.06485 34.1142 -69.2362 6.94354 -69.2379 -180.921 GPRESSURE: 7892000 245.605 -26.6399 -48.3482 -7.36755 59.7094 -65.412 7.43585 -126.152 -164.511 PRESSAVG: 7892000 -8.26664 -9.34499 12.8539 -9.34497 27.9241 10.6094 12.8539 10.6094 -14.2224 GPRESSAVG: 7892000 -8.17471 -9.38722 13.0665 -9.2081 28.199 10.3122 12.9925 10.3665 -14.521 TIMING: 7892000 CPU: 20778, 0.002561/step Wall: 20778, 0.002561/step, 1.49961 hours remaining, 210.542969 MB of memory in use. ENERGY: 7892000 642.2711 1868.2332 1843.8337 107.9361 -213147.6724 18171.0680 0.0000 0.0000 34462.5003 -156051.8301 298.3445 -190514.3303 -155952.7651 298.1680 18.8951 46.9344 561247.4861 1.8117 1.8344 LDB: ============= START OF LOAD BALANCING ============== 20782 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20782 LDB: =============== DONE WITH MIGRATION ================ 20782 LDB: ============= START OF LOAD BALANCING ============== 20782.2 LDB: Largest compute 5796 load 0.025533 is 21.3% of average load 0.119844 LDB: Average compute 0.001371 is 1.1% of average load 0.119844 LDB: TIME 20782.3 LOAD: AVG 0.119844 MAX 0.160235 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 20782.3 LOAD: AVG 0.119844 MAX 0.160235 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 20782.3 LOAD: AVG 0.119844 MAX 0.160235 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20782.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20782.3 PRESSURE: 7893000 -36.301 34.4495 -67.8633 34.45 -60.8703 -101.202 -67.8627 -101.203 1.54782 GPRESSURE: 7893000 -43.9484 51.3138 -102.169 92.8915 -21.3265 -150.91 -60.6645 -121.197 68.3793 PRESSAVG: 7893000 2.88369 -25.6511 -7.33987 -25.6512 2.77515 9.10408 -7.33989 9.10411 -15.9018 GPRESSAVG: 7893000 2.66938 -25.9228 -7.24349 -25.6957 2.58138 8.92131 -7.40324 9.23257 -15.5374 TIMING: 7893000 CPU: 20780.5, 0.00257826/step Wall: 20780.5, 0.00257826/step, 1.509 hours remaining, 210.066406 MB of memory in use. ENERGY: 7893000 623.4891 1852.5202 1840.1072 111.3475 -213153.1179 18165.0998 0.0000 0.0000 34526.1780 -156034.3760 298.8958 -190560.5541 -155945.2704 298.2896 -31.8745 1.0348 562510.9087 -3.4143 -3.4289 PRESSURE: 7894000 -44.6161 -215.527 290.952 -215.527 -231.263 -90.5795 290.95 -90.5786 -111.196 GPRESSURE: 7894000 29.9539 -203.713 297.188 -245.919 -170.29 -54.9913 398.257 -92.8287 -139.536 PRESSAVG: 7894000 -10.6994 5.73825 30.1995 5.73823 9.35237 33.2202 30.1995 33.2203 23.497 GPRESSAVG: 7894000 -10.8006 5.95481 29.7825 5.61248 9.46897 33.4304 30.8873 33.0061 23.5197 TIMING: 7894000 CPU: 20783.1, 0.0025638/step Wall: 20783.1, 0.0025638/step, 1.49983 hours remaining, 210.066406 MB of memory in use. ENERGY: 7894000 619.6568 1914.2329 1849.4740 101.2991 -212799.4228 17918.2120 0.0000 0.0000 34677.4535 -155719.0945 300.2054 -190396.5481 -155624.8323 299.0829 -129.0250 -93.2907 561495.4525 7.3833 7.3960 PRESSURE: 7895000 15.886 48.3377 63.0449 48.3378 45.3801 51.9894 63.0442 51.9895 -124.535 GPRESSURE: 7895000 67.1447 -41.2192 124.597 108.989 67.9356 121.964 -59.8276 -19.7229 -100.63 PRESSAVG: 7895000 29.0946 -1.00277 5.23097 -1.00276 -46.618 -14.8493 5.23097 -14.8493 32.146 GPRESSAVG: 7895000 29.1672 -1.25815 5.89544 -0.674991 -46.8029 -14.609 4.65068 -14.405 32.1715 TIMING: 7895000 CPU: 20785.7, 0.0025622/step Wall: 20785.7, 0.0025622/step, 1.49818 hours remaining, 210.066406 MB of memory in use. ENERGY: 7895000 641.6956 1867.9236 1846.0000 104.6220 -212660.6100 18168.8724 0.0000 0.0000 34594.4366 -155437.0598 299.4867 -190031.4964 -155340.1915 299.9521 -21.0898 11.4835 562658.4025 4.8742 4.8453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7895000 WRITING COORDINATES TO RESTART FILE AT STEP 7895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7896000 -119.043 115.756 109.262 115.756 114.987 3.24927 109.261 3.24888 -347.728 GPRESSURE: 7896000 -150.396 65.7573 114.821 152.009 112.941 -24.0706 78.1377 83.0899 -221.173 PRESSAVG: 7896000 29.681 -21.6318 -3.34436 -21.6317 -8.32325 -20.5307 -3.34439 -20.5307 1.41936 GPRESSAVG: 7896000 29.4296 -21.8021 -3.74895 -21.4057 -7.99288 -21.1302 -2.75872 -20.8899 1.44901 TIMING: 7896000 CPU: 20788.3, 0.00258458/step Wall: 20788.3, 0.00258458/step, 1.51054 hours remaining, 210.066406 MB of memory in use. ENERGY: 7896000 629.1996 1894.7325 1821.1689 101.0240 -212370.6387 17978.9544 0.0000 0.0000 34372.5856 -155572.9736 297.5661 -189945.5592 -155478.7868 299.4162 -117.2611 -86.2094 563512.1853 7.5924 7.6286 LDB: ============= START OF LOAD BALANCING ============== 20792.3 LDB: ============== END OF LOAD BALANCING =============== 20792.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20792.3 LDB: ============= START OF LOAD BALANCING ============== 20792.5 LDB: Largest compute 5796 load 0.023802 is 19.9% of average load 0.119743 LDB: Average compute 0.001373 is 1.1% of average load 0.119743 LDB: TIME 20792.5 LOAD: AVG 0.119743 MAX 0.161648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 20792.5 LOAD: AVG 0.119743 MAX 0.161648 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 20792.5 LOAD: AVG 0.119743 MAX 0.161648 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 20792.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20792.5 PRESSURE: 7897000 -103.847 -11.9032 142.409 -11.9045 -17.9309 -53.5175 142.41 -53.5167 247.258 GPRESSURE: 7897000 -64.9792 30.6823 157.585 -88.9076 -9.25909 -130.142 46.5089 -10.2567 295.73 PRESSAVG: 7897000 -33.0394 9.66143 -0.263117 9.66144 14.5102 2.5939 -0.263133 2.59389 13.8361 GPRESSAVG: 7897000 -32.6225 10.1126 0.291942 9.06921 14.5634 2.69093 -0.686378 2.59643 13.2474 TIMING: 7897000 CPU: 20790.8, 0.00257863/step Wall: 20790.8, 0.00257863/step, 1.50635 hours remaining, 210.578125 MB of memory in use. ENERGY: 7897000 619.0920 1849.2641 1833.3726 108.7660 -212551.7408 17997.7303 0.0000 0.0000 34747.7799 -155395.7359 300.8142 -190143.5157 -155306.7950 299.7137 41.8266 73.8306 561483.5806 -1.5644 -1.6039 PRESSURE: 7898000 -92.4987 35.4953 67.3818 35.496 -101.839 -27.2998 67.382 -27.3003 -110.904 GPRESSURE: 7898000 -82.286 -8.1578 68.7521 131.585 -68.5627 -23.6809 91.866 9.83174 -46.3703 PRESSAVG: 7898000 -11.9451 -11.4934 35.8276 -11.4934 -24.7684 -17.4567 35.8276 -17.4567 27.1602 GPRESSAVG: 7898000 -12.1708 -11.5388 35.5155 -11.1972 -24.8975 -17.2618 35.6648 -17.2699 27.3396 TIMING: 7898000 CPU: 20793.4, 0.00256115/step Wall: 20793.4, 0.00256115/step, 1.49542 hours remaining, 210.578125 MB of memory in use. ENERGY: 7898000 696.2947 1843.9031 1834.0198 107.1437 -212836.5313 18088.9836 0.0000 0.0000 34550.1757 -155716.0107 299.1035 -190266.1864 -155626.3672 299.4378 -101.7474 -65.7397 562429.9018 -3.1845 -3.2429 PRESSURE: 7899000 11.0794 -163.733 38.7457 -163.732 -118.488 171.875 38.7466 171.874 -25.1872 GPRESSURE: 7899000 75.3348 -148.286 84.8239 -126.084 -125.705 149.819 60.7808 202.365 19.1193 PRESSAVG: 7899000 2.12329 -39.297 -4.4362 -39.297 16.8273 4.89264 -4.43622 4.89265 -13.5564 GPRESSAVG: 7899000 2.44904 -39.3806 -4.40999 -39.4647 16.7906 4.71924 -4.63834 4.82486 -13.9944 TIMING: 7899000 CPU: 20796, 0.00256818/step Wall: 20796, 0.00256818/step, 1.49882 hours remaining, 210.578125 MB of memory in use. ENERGY: 7899000 637.6348 1854.5973 1856.1990 106.8700 -213028.4891 18096.3317 0.0000 0.0000 34669.3537 -155807.5026 300.1353 -190476.8562 -155712.3697 299.5363 -44.1986 -10.4171 561323.7775 1.7981 1.7484 PRESSURE: 7900000 99.775 -75.4208 113.747 -75.4215 60.8905 29.8013 113.747 29.8014 32.9249 GPRESSURE: 7900000 91.7791 -38.7391 137.746 -75.1199 112.614 12.9187 89.0237 67.0091 86.6276 PRESSAVG: 7900000 21.7021 -0.892678 -4.58764 -0.89271 -6.97174 -9.67437 -4.58765 -9.67428 -23.8595 GPRESSAVG: 7900000 21.1938 -0.515884 -5.10339 -1.05208 -7.03696 -9.62159 -3.82454 -9.84824 -23.2887 TIMING: 7900000 CPU: 20798.5, 0.00256773/step Wall: 20798.5, 0.00256773/step, 1.49784 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7900000 661.8201 1835.2475 1855.7676 107.9663 -212796.4221 18386.4331 0.0000 0.0000 34632.4945 -155316.6930 299.8162 -189949.1876 -155223.6229 299.4062 64.5302 97.0069 562425.5800 -3.0430 -3.0439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7900000 WRITING COORDINATES TO RESTART FILE AT STEP 7900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20802.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20802.6 LDB: =============== DONE WITH MIGRATION ================ 20802.6 LDB: ============= START OF LOAD BALANCING ============== 20802.9 LDB: Largest compute 5796 load 0.023830 is 19.9% of average load 0.119850 LDB: Average compute 0.001374 is 1.1% of average load 0.119850 LDB: TIME 20802.9 LOAD: AVG 0.11985 MAX 0.163078 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.859 MB LDB: TIME 20802.9 LOAD: AVG 0.11985 MAX 0.163078 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: TIME 20802.9 LOAD: AVG 0.11985 MAX 0.163078 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20802.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20802.9 PRESSURE: 7901000 -168.447 -37.3926 49.7332 -37.3919 -106.154 65.4598 49.7332 65.4605 262.683 GPRESSURE: 7901000 -92.6049 -23.7776 72.083 -38.3024 -92.126 61.7532 123.238 86.2682 279.385 PRESSAVG: 7901000 16.4452 -10.0428 -2.36227 -10.0429 -22.0489 26.4543 -2.36227 26.4543 -9.07112 GPRESSAVG: 7901000 16.5585 -10.7465 -1.89069 -9.78429 -21.9624 26.4061 -2.79063 26.4759 -9.11197 TIMING: 7901000 CPU: 20801.2, 0.00265781/step Wall: 20801.2, 0.00265781/step, 1.54965 hours remaining, 211.605469 MB of memory in use. ENERGY: 7901000 617.8542 1901.0545 1838.3703 114.4298 -212657.0128 18222.9794 0.0000 0.0000 34580.4019 -155381.9227 299.3652 -189962.3247 -155287.8867 300.2256 -3.9728 31.5515 564330.2635 -4.8916 -4.8386 PRESSURE: 7902000 29.9135 8.57059 -100.399 8.57065 21.6517 -115.749 -100.399 -115.749 -189.257 GPRESSURE: 7902000 42.8704 -24.6611 -73.9941 -24.6244 47.8937 -161.354 -112.403 -1.36864 -117.585 PRESSAVG: 7902000 0.556237 29.6175 51.0786 29.6175 33.2411 -12.7194 51.0786 -12.7194 -46.8828 GPRESSAVG: 7902000 0.568737 30.0248 50.9248 29.3443 33.0955 -12.1596 51.239 -12.8867 -46.8716 TIMING: 7902000 CPU: 20803.8, 0.0025737/step Wall: 20803.8, 0.0025737/step, 1.4999 hours remaining, 211.808594 MB of memory in use. ENERGY: 7902000 636.0451 1871.8918 1812.6192 92.8818 -212867.3247 18181.4147 0.0000 0.0000 34785.9869 -155486.4853 301.1450 -190272.4721 -155395.9649 299.8746 -45.8972 -8.9404 562284.0761 -4.3618 -4.4025 PRESSURE: 7903000 150.049 7.70054 71.8024 7.70083 -92.096 -137.076 71.8025 -137.077 -15.0727 GPRESSURE: 7903000 184.637 52.7118 189.534 -34.8153 -20.5893 -105.822 41.5249 -68.0279 -19.6957 PRESSAVG: 7903000 -22.9591 -29.8715 8.25576 -29.8715 0.205821 -13.7096 8.25579 -13.7096 22.0871 GPRESSAVG: 7903000 -22.8461 -29.9321 8.06018 -29.8154 0.000166236 -14.3466 8.24581 -13.1515 22.2191 TIMING: 7903000 CPU: 20806.3, 0.00257142/step Wall: 20806.3, 0.00257142/step, 1.49785 hours remaining, 211.808594 MB of memory in use. ENERGY: 7903000 657.2446 1858.4227 1853.1172 107.3682 -212876.3299 18312.9886 0.0000 0.0000 34670.3261 -155416.8625 300.1437 -190087.1886 -155321.7727 299.8171 14.2933 48.1174 560876.1576 -0.2221 -0.2089 PRESSURE: 7904000 -170.531 129.77 -88.2314 129.77 -134.075 98.5153 -88.2318 98.5133 -38.0991 GPRESSURE: 7904000 -87.9191 108.05 -119.723 99.4915 -137.456 91.0467 13.8629 81.7878 2.64519 PRESSAVG: 7904000 -7.03545 3.38457 -1.99329 3.38457 -4.19956 -1.82184 -1.99329 -1.82179 3.48303 GPRESSAVG: 7904000 -7.02688 3.46796 -2.01541 3.20358 -4.41738 -2.04873 -1.9636 -2.19831 3.75703 TIMING: 7904000 CPU: 20808.9, 0.00256628/step Wall: 20808.9, 0.00256628/step, 1.49415 hours remaining, 211.808594 MB of memory in use. ENERGY: 7904000 608.9585 1869.6095 1853.2494 103.1670 -212616.2747 18062.1239 0.0000 0.0000 34880.7155 -155238.4510 301.9650 -190119.1665 -155139.8115 300.2586 -114.2353 -74.2433 563413.0563 -2.5840 -2.5624 LDB: ============= START OF LOAD BALANCING ============== 20812.9 LDB: ============== END OF LOAD BALANCING =============== 20812.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20812.9 LDB: ============= START OF LOAD BALANCING ============== 20813.2 LDB: Largest compute 5796 load 0.024297 is 20.3% of average load 0.119834 LDB: Average compute 0.001376 is 1.1% of average load 0.119834 LDB: TIME 20813.2 LOAD: AVG 0.119834 MAX 0.160612 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 20813.2 LOAD: AVG 0.119834 MAX 0.160612 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 20813.2 LOAD: AVG 0.119834 MAX 0.160612 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20813.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20813.2 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7905000 WRITING COORDINATES TO RESTART FILE AT STEP 7905000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7905000 381.159 163.556 161.075 163.557 223.613 139.826 161.074 139.825 229.573 GPRESSURE: 7905000 389.036 111.067 68.3517 139.613 299.18 55.9053 247.731 156.051 256.256 PRESSAVG: 7905000 27.4391 -0.982631 -8.46919 -0.98267 -1.22962 -8.81265 -8.46921 -8.81269 -33.181 GPRESSAVG: 7905000 27.2915 -1.16717 -8.33318 -0.779897 -1.12822 -8.33647 -8.48738 -8.59446 -33.2457 TIMING: 7905000 CPU: 20811.5, 0.00263703/step Wall: 20811.5, 0.00263703/step, 1.5346 hours remaining, 211.093750 MB of memory in use. ENERGY: 7905000 600.2425 1834.6929 1848.4361 107.4385 -213315.1557 18485.0723 0.0000 0.0000 34623.3829 -155815.8905 299.7373 -190439.2734 -155717.9050 299.7598 278.1153 314.8243 560069.4017 -2.3238 -2.3608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7905000 WRITING VELOCITIES TO RESTART FILE AT STEP 7905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7906000 -194.323 -32.5159 -12.5665 -32.5158 249.943 0.404345 -12.5648 0.404103 -128.674 GPRESSURE: 7906000 -113.902 47.4295 -65.627 -82.1885 210.695 -10.9703 62.3392 -18.5491 -77.3011 PRESSAVG: 7906000 6.91366 -6.35619 19.8245 -6.35619 9.74997 23.2576 19.8246 23.2576 10.619 GPRESSAVG: 7906000 6.82021 -6.30349 19.5992 -6.16024 9.70155 23.3291 19.9714 23.3293 10.6192 TIMING: 7906000 CPU: 20814.1, 0.00257106/step Wall: 20814.1, 0.00257106/step, 1.4955 hours remaining, 211.175781 MB of memory in use. ENERGY: 7906000 633.7022 1914.0469 1857.1937 113.9829 -212983.1703 17968.4829 0.0000 0.0000 34686.3688 -155809.3930 300.2826 -190495.7618 -155712.1371 298.8110 -24.3512 6.4973 559618.2058 9.0942 9.0470 PRESSURE: 7907000 -113.049 42.1524 21.7678 42.1519 72.4072 -102.182 21.768 -102.183 -114.494 GPRESSURE: 7907000 -79.7612 84.6077 17.904 83.8803 48.4787 -56.0239 -18.4705 -150.387 -21.7988 PRESSAVG: 7907000 26.4574 8.05137 11.3801 8.05139 -1.34484 9.74224 11.38 9.7422 -16.4165 GPRESSAVG: 7907000 26.4273 7.84833 11.609 7.85652 -1.18996 9.17878 10.9097 10.0458 -16.3497 TIMING: 7907000 CPU: 20816.7, 0.0025643/step Wall: 20816.7, 0.0025643/step, 1.49085 hours remaining, 211.175781 MB of memory in use. ENERGY: 7907000 677.5223 1921.0216 1850.6329 100.2991 -212928.5709 18158.4006 0.0000 0.0000 34825.6955 -155394.9989 301.4887 -190220.6944 -155292.6292 299.7555 -51.7119 -17.6938 562252.3796 2.8987 2.9625 PRESSURE: 7908000 -106.485 10.6292 29.333 10.6302 -297.155 66.1923 29.3325 66.1916 -274.801 GPRESSURE: 7908000 -117.033 26.6276 -71.1099 26.1474 -220.813 101.12 -6.50042 21.8475 -244.122 PRESSAVG: 7908000 9.48046 -4.38075 -7.76514 -4.38076 -7.63112 -12.0922 -7.76514 -12.0922 -28.8171 GPRESSAVG: 7908000 9.00222 -4.43971 -7.17614 -4.00337 -7.10705 -11.7705 -7.89883 -12.4009 -28.967 TIMING: 7908000 CPU: 20819.2, 0.00256915/step Wall: 20819.2, 0.00256915/step, 1.49296 hours remaining, 211.175781 MB of memory in use. ENERGY: 7908000 639.3672 1867.6425 1850.2724 110.3569 -212790.4977 17898.1739 0.0000 0.0000 34603.2264 -155821.4583 299.5628 -190424.6847 -155729.7819 299.2841 -226.1470 -193.9892 562217.5014 -8.9893 -9.0240 LDB: ============= START OF LOAD BALANCING ============== 20823.3 LDB: ============== END OF LOAD BALANCING =============== 20823.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20823.3 LDB: ============= START OF LOAD BALANCING ============== 20823.5 LDB: Largest compute 5796 load 0.025591 is 21.4% of average load 0.119754 LDB: Average compute 0.001367 is 1.1% of average load 0.119754 LDB: TIME 20823.5 LOAD: AVG 0.119754 MAX 0.161723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 20823.5 LOAD: AVG 0.119754 MAX 0.161723 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 20823.5 LOAD: AVG 0.119754 MAX 0.161723 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20823.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20823.5 PRESSURE: 7909000 220.766 75.0913 68.9393 75.0917 166.29 130.506 68.9391 130.508 -54.9398 GPRESSURE: 7909000 219.525 83.6222 93.4897 116.802 233.819 98.234 -8.11169 173.749 -37.347 PRESSAVG: 7909000 12.4671 20.6725 -21.6439 20.6725 -15.1557 6.69089 -21.6439 6.69086 3.85765 GPRESSAVG: 7909000 12.5321 21.321 -22.2516 20.2206 -15.5367 6.50612 -21.8433 6.79853 4.06521 TIMING: 7909000 CPU: 20821.8, 0.00258446/step Wall: 20821.8, 0.00258446/step, 1.50114 hours remaining, 210.539062 MB of memory in use. ENERGY: 7909000 619.3903 1915.6521 1828.7734 101.6448 -213281.7307 18233.3691 0.0000 0.0000 34349.5791 -156233.3219 297.3669 -190582.9010 -156141.5812 298.7388 110.7056 138.6659 559412.6623 0.3897 0.3536 PRESSURE: 7910000 -260.452 34.1217 86.2464 34.1224 -38.0581 19.5284 86.2465 19.5303 -51.0145 GPRESSURE: 7910000 -261.43 17.9876 50.0882 65.1645 52.6262 70.8113 147.727 32.0172 -32.939 PRESSAVG: 7910000 12.5699 -11.7568 13.5903 -11.7568 7.70722 -27.9394 13.5903 -27.9394 -29.102 GPRESSAVG: 7910000 12.821 -12.0957 13.7098 -11.4944 7.71199 -27.6277 14.0196 -28.1605 -29.4377 TIMING: 7910000 CPU: 20824.4, 0.00258119/step Wall: 20824.4, 0.00258119/step, 1.49852 hours remaining, 210.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7910000 645.2263 1913.8201 1878.2286 105.3788 -213155.5273 18080.9665 0.0000 0.0000 34522.0900 -156009.8170 298.8604 -190531.9071 -155914.0452 298.0569 -116.5082 -80.5811 561451.0201 -2.9416 -2.9682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7910000 WRITING COORDINATES TO RESTART FILE AT STEP 7910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7911000 26.8596 -26.3465 -59.6981 -26.3462 -131.586 100.28 -59.698 100.28 340.723 GPRESSURE: 7911000 83.8832 21.3571 -106.795 -140.963 -100.375 34.6169 -26.0687 82.2908 352.469 PRESSAVG: 7911000 20.337 -25.8672 -27.3062 -25.8673 4.32264 -4.60829 -27.3062 -4.60829 -6.77271 GPRESSAVG: 7911000 20.2097 -26.0718 -27.7341 -25.5667 4.00061 -5.00813 -26.907 -4.40427 -6.45346 TIMING: 7911000 CPU: 20827, 0.00258196/step Wall: 20827, 0.00258196/step, 1.49826 hours remaining, 210.539062 MB of memory in use. ENERGY: 7911000 631.5794 1890.7944 1834.0763 103.1471 -212951.2139 18246.7707 0.0000 0.0000 34423.2152 -155821.6307 298.0044 -190244.8459 -155733.9882 298.8905 78.6656 111.9922 562184.3941 5.9623 5.9189 PRESSURE: 7912000 -41.5039 -13.9114 14.6424 -13.9118 177.806 -58.0931 14.6406 -58.0927 50.4048 GPRESSURE: 7912000 -36.8117 -9.29817 65.8913 -16.0847 232.978 -76.3395 -5.41233 -31.5651 94.2619 PRESSAVG: 7912000 6.11998 8.26301 31.4675 8.26299 2.17782 -14.1209 31.4675 -14.1208 4.81042 GPRESSAVG: 7912000 6.04607 8.87153 32.1853 7.70618 2.10169 -13.9903 30.8065 -13.8648 4.75865 TIMING: 7912000 CPU: 20829.6, 0.00256828/step Wall: 20829.6, 0.00256828/step, 1.4896 hours remaining, 210.539062 MB of memory in use. ENERGY: 7912000 621.2598 1862.7748 1864.4453 107.5794 -212997.8231 18149.4223 0.0000 0.0000 34587.8558 -155804.4857 299.4297 -190392.3415 -155706.0201 299.1025 62.2358 96.8095 561435.2223 4.3694 4.3021 LDB: ============= START OF LOAD BALANCING ============== 20833.6 LDB: ============== END OF LOAD BALANCING =============== 20833.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20833.6 LDB: ============= START OF LOAD BALANCING ============== 20833.8 LDB: Largest compute 5796 load 0.026216 is 21.9% of average load 0.119781 LDB: Average compute 0.001362 is 1.1% of average load 0.119781 LDB: TIME 20833.8 LOAD: AVG 0.119781 MAX 0.158679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.516 MB LDB: TIME 20833.8 LOAD: AVG 0.119781 MAX 0.158679 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: TIME 20833.8 LOAD: AVG 0.119781 MAX 0.158679 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20833.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20833.9 PRESSURE: 7913000 43.4362 -123.682 -43.6008 -123.681 10.2137 19.0277 -43.6005 19.027 -60.8297 GPRESSURE: 7913000 69.0655 -126.944 -60.8488 -17.9619 18.7392 28.1382 -19.8618 63.8336 9.39473 PRESSAVG: 7913000 19.4449 24.5536 14.9726 24.5536 8.25671 -20.2964 14.9726 -20.2965 -16.2907 GPRESSAVG: 7913000 19.4789 24.2865 15.0074 24.7977 8.36007 -20.3861 14.8828 -20.4415 -16.3317 TIMING: 7913000 CPU: 20832.1, 0.0025785/step Wall: 20832.1, 0.0025785/step, 1.49481 hours remaining, 210.835938 MB of memory in use. ENERGY: 7913000 652.2173 1866.3837 1856.1050 125.6136 -212880.7320 18132.9675 0.0000 0.0000 34508.5151 -155738.9297 298.7429 -190247.4448 -155647.9774 299.3752 -2.3933 32.3998 561895.1355 3.8036 3.8357 PRESSURE: 7914000 -135.758 -161.407 120.255 -161.408 -15.0558 -128.718 120.256 -128.719 364.216 GPRESSURE: 7914000 -114.371 -141.761 99.5369 -206.613 63.3653 -111.58 183.773 -152.7 372.258 PRESSAVG: 7914000 2.53851 -0.398916 -0.379463 -0.398841 3.69523 -22.4547 -0.379416 -22.4547 -16.1426 GPRESSAVG: 7914000 2.92763 -0.433088 -0.805068 -0.430013 3.48619 -22.3382 0.152567 -22.9638 -16.479 TIMING: 7914000 CPU: 20834.7, 0.00256954/step Wall: 20834.7, 0.00256954/step, 1.48891 hours remaining, 210.835938 MB of memory in use. ENERGY: 7914000 623.1294 1878.4210 1855.5878 108.6690 -212877.2735 18242.9959 0.0000 0.0000 34475.0765 -155693.3939 298.4534 -190168.4704 -155601.3429 299.5322 71.1342 107.0840 561003.8847 -3.3030 -3.3551 PRESSURE: 7915000 -185.999 -46.3589 94.3175 -46.3593 56.6673 -104.022 94.3175 -104.022 62.7999 GPRESSURE: 7915000 -133.092 -62.2511 56.3545 -105.803 109.513 -108.91 115.781 -124.743 66.7774 PRESSAVG: 7915000 -3.7781 8.20781 2.93529 8.20782 22.7785 -9.03528 2.93527 -9.03523 -0.855829 GPRESSAVG: 7915000 -3.9876 7.87863 2.72487 8.40937 22.9839 -9.37958 2.89852 -8.42802 -0.863299 TIMING: 7915000 CPU: 20837.3, 0.00257584/step Wall: 20837.3, 0.00257584/step, 1.49184 hours remaining, 210.835938 MB of memory in use. ENERGY: 7915000 666.4921 1930.4375 1845.2040 100.7646 -213135.7983 18215.9802 0.0000 0.0000 34678.5820 -155698.3378 300.2151 -190376.9199 -155606.7128 299.2093 -22.1774 14.3995 560797.1012 6.0482 6.0443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7915000 WRITING COORDINATES TO RESTART FILE AT STEP 7915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7916000 315.323 -29.4065 109.926 -29.4068 256.912 -93.8326 109.926 -93.8326 -86.7899 GPRESSURE: 7916000 353.585 5.71833 103.971 12.0082 311.271 -142.364 76.4654 -98.4462 -69.8996 PRESSAVG: 7916000 21.8789 -20.005 13.3263 -20.0049 -1.51131 -8.77579 13.3262 -8.77579 -10.9787 GPRESSAVG: 7916000 22.101 -20.064 13.2604 -20.1837 -1.68203 -8.59416 13.0867 -8.8296 -10.9654 TIMING: 7916000 CPU: 20839.9, 0.00263417/step Wall: 20839.9, 0.00263417/step, 1.52489 hours remaining, 210.835938 MB of memory in use. ENERGY: 7916000 651.2837 1920.1756 1830.7004 98.3062 -213494.1421 18367.7890 0.0000 0.0000 34660.4944 -155965.3927 300.0586 -190625.8871 -155874.1986 298.8903 161.8152 198.3188 561431.9140 3.1296 3.1512 LDB: ============= START OF LOAD BALANCING ============== 20843.9 LDB: ============== END OF LOAD BALANCING =============== 20843.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20843.9 LDB: ============= START OF LOAD BALANCING ============== 20844.2 LDB: Largest compute 5796 load 0.025616 is 21.4% of average load 0.119812 LDB: Average compute 0.001363 is 1.1% of average load 0.119812 LDB: TIME 20844.2 LOAD: AVG 0.119812 MAX 0.159778 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 20844.2 LOAD: AVG 0.119812 MAX 0.159778 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 20844.2 LOAD: AVG 0.119812 MAX 0.159778 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20844.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20844.2 PRESSURE: 7917000 40.5647 54.2558 -66.7424 54.2546 -96.6308 -58.3067 -66.7424 -58.3067 109.834 GPRESSURE: 7917000 23.871 17.8285 9.18225 38.177 15.0359 -187.252 -79.9775 -58.9366 105.823 PRESSAVG: 7917000 10.5645 -8.79141 -26.2949 -8.79141 -18.7671 -20.1263 -26.2949 -20.1264 -10.2698 GPRESSAVG: 7917000 10.4488 -8.9447 -25.7566 -8.80289 -18.8233 -20.0698 -26.3543 -20.3615 -10.3266 TIMING: 7917000 CPU: 20842.5, 0.00259009/step Wall: 20842.5, 0.00259009/step, 1.49865 hours remaining, 210.304688 MB of memory in use. ENERGY: 7917000 623.4389 1925.2527 1845.2427 112.7582 -213151.5359 18193.6520 0.0000 0.0000 34692.1094 -155759.0821 300.3323 -190451.1914 -155665.5557 298.6734 17.9226 48.2433 560620.1206 -6.1575 -6.2337 PRESSURE: 7918000 -186.907 -95.6632 23.587 -95.6625 -153.69 -23.6539 23.5865 -23.6537 86.7942 GPRESSURE: 7918000 -124.886 -99.1522 51.5685 -120.331 -134.542 23.2224 37.2415 -4.4632 107.09 PRESSAVG: 7918000 -17.2993 -7.54211 8.0626 -7.54209 15.338 30.2713 8.0626 30.2713 5.88573 GPRESSAVG: 7918000 -17.3647 -7.4685 8.23048 -7.99579 15.0842 30.1227 8.12964 30.0719 6.33416 TIMING: 7918000 CPU: 20845.1, 0.0025633/step Wall: 20845.1, 0.0025633/step, 1.48244 hours remaining, 210.304688 MB of memory in use. ENERGY: 7918000 618.9317 1952.2078 1834.0985 116.4492 -212911.5703 18069.4973 0.0000 0.0000 34444.6160 -155875.7699 298.1897 -190320.3859 -155776.1774 299.7184 -84.6007 -50.7791 562652.4078 1.3081 1.3512 PRESSURE: 7919000 -4.14316 112.222 -130.772 112.221 -59.8155 -56.2471 -130.773 -56.2476 -88.1575 GPRESSURE: 7919000 80.1017 57.794 -96.9609 164.527 -68.6049 -140.262 -115.396 -26.7863 -62.8161 PRESSAVG: 7919000 -28.1768 -7.75687 23.0352 -7.75689 -22.0995 22.8194 23.0352 22.8193 40.3489 GPRESSAVG: 7919000 -28.0313 -7.29704 22.9589 -7.7745 -21.9051 23.0905 23.1049 22.7664 40.1636 TIMING: 7919000 CPU: 20847.6, 0.00257072/step Wall: 20847.6, 0.00257072/step, 1.48602 hours remaining, 210.304688 MB of memory in use. ENERGY: 7919000 649.5248 1900.4075 1850.8883 97.8909 -213172.8060 18322.0029 0.0000 0.0000 34519.7103 -155832.3812 298.8398 -190352.0915 -155729.8578 299.0456 -50.7054 -17.1064 563459.1940 -3.3091 -3.2576 PRESSURE: 7920000 -147.126 -76.1859 95.6145 -76.1849 4.39801 38.2032 95.6148 38.2029 -38.5631 GPRESSURE: 7920000 -103.375 -136.775 44.8584 -84.3518 38.2514 55.0848 114.745 3.94743 -24.4054 PRESSAVG: 7920000 15.381 -17.1137 2.23492 -17.1137 -21.4225 15.7127 2.2349 15.7127 -7.46784 GPRESSAVG: 7920000 15.3705 -17.5476 1.87038 -16.6066 -21.5057 15.6031 2.63701 15.8276 -7.66526 TIMING: 7920000 CPU: 20850.2, 0.00257029/step Wall: 20850.2, 0.00257029/step, 1.48506 hours remaining, 210.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7920000 619.3366 1887.2891 1861.4965 112.4361 -212833.0150 18063.9631 0.0000 0.0000 34509.4809 -155779.0128 298.7512 -190288.4937 -155685.1481 299.0297 -60.4305 -29.8431 563087.6957 -4.5031 -4.6002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7920000 WRITING COORDINATES TO RESTART FILE AT STEP 7920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20854.3 LDB: ============== END OF LOAD BALANCING =============== 20854.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20854.3 LDB: ============= START OF LOAD BALANCING ============== 20854.5 LDB: Largest compute 5796 load 0.025353 is 21.2% of average load 0.119755 LDB: Average compute 0.001367 is 1.1% of average load 0.119755 LDB: TIME 20854.5 LOAD: AVG 0.119755 MAX 0.161816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 20854.5 LOAD: AVG 0.119755 MAX 0.161816 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.266 MB LDB: TIME 20854.5 LOAD: AVG 0.119755 MAX 0.161816 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.266 MB LDB: ============== END OF LOAD BALANCING =============== 20854.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20854.5 PRESSURE: 7921000 -127.967 155.69 -54.6966 155.689 -256.242 55.9341 -54.6967 55.9331 -271.253 GPRESSURE: 7921000 -107.62 35.9263 18.4581 209.818 -212.766 9.20919 -170.187 53.5728 -221.978 PRESSAVG: 7921000 18.639 13.5012 -25.5743 13.5012 -22.9563 7.95612 -25.5742 7.9561 20.9056 GPRESSAVG: 7921000 18.4251 13.824 -25.5786 13.3859 -22.5648 7.88127 -26.1096 8.42389 20.8039 TIMING: 7921000 CPU: 20852.8, 0.00261711/step Wall: 20852.8, 0.00261711/step, 1.51138 hours remaining, 210.101562 MB of memory in use. ENERGY: 7921000 616.3645 1857.7916 1831.7118 108.6723 -212587.8823 17895.4308 0.0000 0.0000 34607.1636 -155670.7477 299.5969 -190277.9112 -155583.8869 299.6754 -218.4873 -180.7880 563652.4913 5.5294 5.5547 PRESSURE: 7922000 109.688 -81.8149 115.413 -81.8155 -42.8353 -100.994 115.413 -100.994 -161.743 GPRESSURE: 7922000 150.006 -12.086 88.5836 -119.032 -20.2597 -52.6 51.3212 -177.196 -118.359 PRESSAVG: 7922000 5.38612 10.0755 13.8477 10.0755 13.95 24.233 13.8477 24.2329 -3.90761 GPRESSAVG: 7922000 5.5764 10.5394 14.3037 9.95478 13.5376 23.8115 13.901 24.2575 -3.69579 TIMING: 7922000 CPU: 20855.4, 0.00257085/step Wall: 20855.4, 0.00257085/step, 1.48395 hours remaining, 210.101562 MB of memory in use. ENERGY: 7922000 655.8600 1865.8847 1847.0956 106.4648 -212718.1173 18158.8449 0.0000 0.0000 34679.5386 -155404.4286 300.2234 -190083.9673 -155308.1199 299.6946 -31.6299 3.7958 562454.2597 5.1428 5.1394 PRESSURE: 7923000 -82.4545 119.265 -92.7763 119.265 -66.511 -7.18936 -92.7755 -7.18843 -88.5282 GPRESSURE: 7923000 7.65521 106.745 -209.124 105.632 -48.1664 50.1566 -93.04 -85.7352 -92.209 PRESSAVG: 7923000 33.1115 -21.2352 31.1851 -21.2352 -26.6595 -9.8863 31.1851 -9.88627 -24.6362 GPRESSAVG: 7923000 33.2501 -21.3321 31.4196 -21.4488 -26.4075 -9.5109 31.3394 -10.4044 -25.166 TIMING: 7923000 CPU: 20858, 0.0025695/step Wall: 20858, 0.0025695/step, 1.48246 hours remaining, 210.101562 MB of memory in use. ENERGY: 7923000 617.4445 1849.8980 1832.7506 93.6399 -212780.6930 18264.6571 0.0000 0.0000 34667.3547 -155454.9482 300.1180 -190122.3029 -155361.6251 299.6717 -79.1646 -44.2401 564642.1084 -6.0614 -6.1078 PRESSURE: 7924000 -129.843 -19.24 -18.8575 -19.2397 93.095 12.1994 -18.858 12.1995 -82.163 GPRESSURE: 7924000 -58.0847 -44.9051 49.6926 85.7493 135.301 -58.6733 -0.710632 88.1866 -100.052 PRESSAVG: 7924000 -27.8433 -4.03624 -15.7799 -4.03626 58.3419 4.51309 -15.7799 4.51311 -22.1972 GPRESSAVG: 7924000 -27.8702 -4.35554 -15.8017 -3.05537 58.3435 4.24361 -15.625 4.7309 -21.9829 TIMING: 7924000 CPU: 20860.5, 0.00257402/step Wall: 20860.5, 0.00257402/step, 1.48435 hours remaining, 210.101562 MB of memory in use. ENERGY: 7924000 612.6315 1860.4439 1838.5845 130.0716 -212525.4469 17944.7473 0.0000 0.0000 34529.1628 -155609.8054 298.9216 -190138.9682 -155522.1416 299.6063 -39.6369 -7.6119 561295.3429 2.7671 2.8301 LDB: ============= START OF LOAD BALANCING ============== 20864.6 LDB: ============== END OF LOAD BALANCING =============== 20864.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20864.6 LDB: ============= START OF LOAD BALANCING ============== 20864.8 LDB: Largest compute 5796 load 0.027292 is 22.8% of average load 0.119767 LDB: Average compute 0.001363 is 1.1% of average load 0.119767 LDB: TIME 20864.8 LOAD: AVG 0.119767 MAX 0.16078 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 20864.8 LOAD: AVG 0.119767 MAX 0.16078 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 20864.8 LOAD: AVG 0.119767 MAX 0.16078 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20864.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20864.8 PRESSURE: 7925000 15.9627 37.12 49.6022 37.1182 193.734 -132.704 49.6025 -132.706 109.402 GPRESSURE: 7925000 54.4743 -80.8173 102.369 22.7594 194.582 -67.6886 41.9566 -80.6045 169.193 PRESSAVG: 7925000 33.2123 -15.885 -16.3884 -15.885 -14.5711 -2.3299 -16.3884 -2.3299 -28.2673 GPRESSAVG: 7925000 33.0657 -15.4458 -16.3957 -16.433 -14.3552 -2.61303 -16.4485 -2.34276 -28.2903 TIMING: 7925000 CPU: 20863.1, 0.00258937/step Wall: 20863.1, 0.00258937/step, 1.49248 hours remaining, 212.121094 MB of memory in use. ENERGY: 7925000 638.7489 1853.4862 1841.4635 107.3345 -212971.2874 18260.3964 0.0000 0.0000 34699.4380 -155570.4198 300.3957 -190269.8579 -155475.3270 299.8769 106.3661 139.4162 561776.4210 -3.2087 -3.1933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7925000 WRITING COORDINATES TO RESTART FILE AT STEP 7925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7926000 222.39 -31.8842 -175.624 -31.8845 -365.416 -40.1316 -175.625 -40.1305 4.79983 GPRESSURE: 7926000 206.718 38.9678 -227.956 14.0523 -256.654 -21.4944 -122.389 -95.7213 12.4595 PRESSAVG: 7926000 41.7883 -39.773 -41.7025 -39.7729 -7.5866 5.76122 -41.7025 5.76122 -35.1115 GPRESSAVG: 7926000 41.6779 -40.37 -41.9387 -39.8555 -7.5653 6.09211 -41.6174 5.66914 -35.0665 TIMING: 7926000 CPU: 20865.7, 0.00258982/step Wall: 20865.7, 0.00258982/step, 1.49202 hours remaining, 212.121094 MB of memory in use. ENERGY: 7926000 616.0845 1824.0579 1857.5240 103.9639 -212763.4683 18243.4448 0.0000 0.0000 34448.3903 -155670.0028 298.2224 -190118.3931 -155573.2297 299.2639 -46.0753 -12.4924 563103.3179 -0.3033 -0.3180 PRESSURE: 7927000 57.6879 -149.379 -100.43 -149.378 -54.6588 -79.2836 -100.429 -79.2821 30.2029 GPRESSURE: 7927000 105.666 -111.166 -102.307 -55.0049 -5.87979 39.9635 -72.8255 -85.6421 31.4733 PRESSAVG: 7927000 -6.72388 -1.01962 12.6249 -1.01966 -17.5631 -11.8962 12.6249 -11.8962 21.8198 GPRESSAVG: 7927000 -6.62322 -0.847293 12.7172 -0.320396 -17.4859 -12.0632 12.7887 -12.155 21.7807 TIMING: 7927000 CPU: 20868.3, 0.00257405/step Wall: 20868.3, 0.00257405/step, 1.48222 hours remaining, 212.121094 MB of memory in use. ENERGY: 7927000 601.2159 1873.6533 1835.5812 92.2171 -212863.7648 18042.9122 0.0000 0.0000 34510.6510 -155907.5341 298.7614 -190418.1851 -155812.0974 298.7170 11.0774 43.7531 560521.8702 -0.8224 -0.7761 PRESSURE: 7928000 45.0318 100.671 -98.9215 100.671 45.7258 82.9123 -98.9198 82.9129 24.599 GPRESSURE: 7928000 75.5521 120.924 -143.77 120.077 44.473 43.1665 -27.7129 88.4694 96.319 PRESSAVG: 7928000 26.5102 8.72036 -2.55552 8.72034 -25.5347 19.4582 -2.5555 19.4581 0.251525 GPRESSAVG: 7928000 26.4172 8.35862 -2.56588 8.90221 -25.5895 19.0801 -2.82822 20.0346 0.298873 TIMING: 7928000 CPU: 20870.9, 0.00256789/step Wall: 20870.9, 0.00256789/step, 1.47796 hours remaining, 212.121094 MB of memory in use. ENERGY: 7928000 646.5316 1898.8866 1826.7309 106.9775 -212900.7970 18185.5651 0.0000 0.0000 34411.0794 -155825.0259 297.8994 -190236.1053 -155732.8131 298.4698 38.4522 72.1147 561632.3031 0.4090 0.3755 LDB: ============= START OF LOAD BALANCING ============== 20874.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20874.9 LDB: =============== DONE WITH MIGRATION ================ 20874.9 LDB: ============= START OF LOAD BALANCING ============== 20875.1 LDB: Largest compute 5796 load 0.025792 is 21.5% of average load 0.119804 LDB: Average compute 0.001372 is 1.1% of average load 0.119804 LDB: TIME 20875.2 LOAD: AVG 0.119804 MAX 0.159298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 20875.2 LOAD: AVG 0.119804 MAX 0.159298 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 20875.2 LOAD: AVG 0.119804 MAX 0.159298 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: ============== END OF LOAD BALANCING =============== 20875.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20875.2 PRESSURE: 7929000 4.1365 -45.6035 -307.266 -45.605 -48.9752 -51.465 -307.265 -51.4646 -28.6862 GPRESSURE: 7929000 9.0499 43.255 -372.766 -146.686 25.0693 -8.09068 -185.049 -79.5962 6.47839 PRESSAVG: 7929000 22.4967 24.6708 -3.13177 24.6708 2.70811 7.87974 -3.13176 7.87979 -2.81585 GPRESSAVG: 7929000 22.4028 25.0767 -2.81575 24.374 2.85903 8.23034 -2.75916 7.07747 -2.68944 TIMING: 7929000 CPU: 20873.4, 0.00258329/step Wall: 20873.4, 0.00258329/step, 1.48611 hours remaining, 211.089844 MB of memory in use. ENERGY: 7929000 631.6804 1895.0026 1833.4549 100.1451 -213049.7931 18238.0489 0.0000 0.0000 34578.3088 -155773.1524 299.3471 -190351.4612 -155679.7593 299.0381 -24.5083 13.5325 562515.4338 7.4630 7.5241 PRESSURE: 7930000 -90.1066 155.378 8.02048 155.378 10.843 -160.721 8.01931 -160.721 13.1198 GPRESSURE: 7930000 -54.3929 151.886 71.3821 159.801 70.9265 -181.815 9.43989 -67.839 17.1385 PRESSAVG: 7930000 3.79437 -0.502873 -3.8468 -0.502855 8.34564 -6.43919 -3.84678 -6.43917 3.70497 GPRESSAVG: 7930000 3.81038 -0.176079 -4.43426 -0.699876 8.17918 -6.70621 -3.82172 -6.07778 3.72981 TIMING: 7930000 CPU: 20876, 0.00256612/step Wall: 20876, 0.00256612/step, 1.47552 hours remaining, 211.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7930000 629.5091 1873.5394 1827.5634 116.0078 -212971.1612 18241.1633 0.0000 0.0000 34554.0243 -155729.3537 299.1368 -190283.3781 -155636.9632 299.2518 -22.0479 11.2240 562941.4866 5.2817 5.2398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7930000 WRITING COORDINATES TO RESTART FILE AT STEP 7930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7931000 -165.389 1.26725 128.82 1.26585 -113.223 -38.0158 128.82 -38.016 -52.2115 GPRESSURE: 7931000 -196.738 57.4725 184.02 -4.23454 -74.5814 -16.1633 116.578 -21.309 31.7648 PRESSAVG: 7931000 -4.94476 -3.12676 47.5699 -3.12674 43.7756 -10.3376 47.5699 -10.3376 -36.4631 GPRESSAVG: 7931000 -4.74877 -3.44466 48.1914 -2.44502 43.8291 -10.5377 47.3358 -10.1526 -36.5212 TIMING: 7931000 CPU: 20879.7, 0.00369853/step Wall: 20879.7, 0.00369853/step, 2.12563 hours remaining, 211.417969 MB of memory in use. ENERGY: 7931000 615.2876 1894.4229 1845.9718 108.8467 -212746.0687 18085.7770 0.0000 0.0000 34505.2732 -155690.4895 298.7148 -190195.7628 -155591.2320 299.1617 -110.2743 -79.8515 563265.9954 0.7892 0.8530 PRESSURE: 7932000 130.313 -39.3255 -33.8962 -39.3253 -17.5077 84.348 -33.8965 84.3491 -117.208 GPRESSURE: 7932000 155.201 -10.8669 -28.0136 -64.1703 -16.2418 24.2425 -70.709 88.6653 -47.2351 PRESSAVG: 7932000 10.8606 -1.19027 12.9163 -1.19027 -18.4363 -5.24629 12.9163 -5.24625 -2.58664 GPRESSAVG: 7932000 10.7262 -0.611388 12.0905 -1.82901 -18.3245 -5.00722 12.887 -5.58667 -2.50522 TIMING: 7932000 CPU: 20882.3, 0.00257568/step Wall: 20882.3, 0.00257568/step, 1.47959 hours remaining, 211.417969 MB of memory in use. ENERGY: 7932000 628.8123 1853.4918 1845.4473 114.3757 -212809.9678 18053.1490 0.0000 0.0000 34495.6121 -155819.0797 298.6312 -190314.6918 -155725.4114 299.0335 -1.4677 30.5747 563400.6089 -3.3874 -3.3679 LDB: ============= START OF LOAD BALANCING ============== 20886.3 LDB: ============== END OF LOAD BALANCING =============== 20886.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20886.3 LDB: ============= START OF LOAD BALANCING ============== 20886.6 LDB: Largest compute 5796 load 0.026415 is 22.1% of average load 0.119785 LDB: Average compute 0.001367 is 1.1% of average load 0.119785 LDB: TIME 20886.6 LOAD: AVG 0.119785 MAX 0.158166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 20886.6 LOAD: AVG 0.119785 MAX 0.158166 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 20886.6 LOAD: AVG 0.119785 MAX 0.158166 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20886.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20886.6 PRESSURE: 7933000 218.852 128.998 53.1795 128.997 -1.7394 14.3089 53.1799 14.3085 302.517 GPRESSURE: 7933000 256.562 56.8425 167.785 184.407 82.9886 50.0209 -2.34555 -37.7607 277.451 PRESSAVG: 7933000 0.380931 11.8851 2.20859 11.8851 -1.50984 32.6855 2.20857 32.6855 19.5954 GPRESSAVG: 7933000 0.560282 12.0928 2.63659 11.7237 -1.57053 32.2805 2.36011 32.9451 19.5518 TIMING: 7933000 CPU: 20884.9, 0.00258459/step Wall: 20884.9, 0.00258459/step, 1.48398 hours remaining, 211.089844 MB of memory in use. ENERGY: 7933000 635.4866 1902.2640 1832.3828 108.6871 -213118.8035 18286.2791 0.0000 0.0000 34723.0063 -155630.6975 300.5997 -190353.7039 -155542.4187 299.2152 173.2101 205.6672 561125.5613 6.1555 6.1805 PRESSURE: 7934000 -66.1927 -90.6015 -60.4533 -90.5999 -12.8114 42.2479 -60.454 42.2471 -164.243 GPRESSURE: 7934000 -83.9507 -21.5403 -25.2833 -59.6956 22.2702 80.1707 -80.235 -18.8211 -65.9935 PRESSAVG: 7934000 0.669474 14.5576 6.44357 14.5576 -22.6753 10.3372 6.44357 10.3372 11.6608 GPRESSAVG: 7934000 0.733394 14.1149 6.49913 15.4153 -22.6584 10.4435 6.44381 10.4784 11.6024 TIMING: 7934000 CPU: 20887.4, 0.00256273/step Wall: 20887.4, 0.00256273/step, 1.47072 hours remaining, 211.292969 MB of memory in use. ENERGY: 7934000 653.8292 1901.8914 1850.7402 112.7460 -212984.0137 18144.8509 0.0000 0.0000 34532.8420 -155787.1140 298.9535 -190319.9561 -155696.8495 299.1763 -81.0822 -42.5580 562050.9642 -3.4483 -3.4409 PRESSURE: 7935000 -134.127 -17.3932 -12.4094 -17.3948 182.989 -33.0929 -12.4078 -33.0929 143.278 GPRESSURE: 7935000 -42.0461 -37.3704 -37.8223 45.842 185.498 47.1792 -45.3128 -20.9325 155.979 PRESSAVG: 7935000 -5.1823 22.0868 0.0734566 22.0868 2.79196 -10.8508 0.0734564 -10.8508 -3.16077 GPRESSAVG: 7935000 -5.3406 22.5205 -0.137374 22.2492 2.88285 -10.447 0.475286 -11.146 -3.17097 TIMING: 7935000 CPU: 20890, 0.00257373/step Wall: 20890, 0.00257373/step, 1.47632 hours remaining, 211.550781 MB of memory in use. ENERGY: 7935000 629.7412 1889.1774 1849.7703 103.9540 -212738.9373 18174.5035 0.0000 0.0000 34787.4755 -155304.3154 301.1578 -190091.7908 -155213.1081 299.8645 64.0470 99.8104 562331.9022 -1.8504 -1.8762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7935000 WRITING COORDINATES TO RESTART FILE AT STEP 7935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7936000 -225.335 -148.076 126.181 -148.076 -186.777 3.80258 126.181 3.80345 -61.6828 GPRESSURE: 7936000 -259.931 -133.903 145.999 -167.151 -140.474 42.6906 96.2234 -47.0907 26.6114 PRESSAVG: 7936000 2.60832 -7.51504 -11.0654 -7.515 -24.8722 -8.50849 -11.0654 -8.50844 26.1654 GPRESSAVG: 7936000 2.42481 -8.28208 -10.7696 -7.49814 -24.5278 -8.55326 -11.4017 -8.32747 26.0483 TIMING: 7936000 CPU: 20892.6, 0.00262664/step Wall: 20892.6, 0.00262664/step, 1.50594 hours remaining, 211.605469 MB of memory in use. ENERGY: 7936000 662.4368 1826.2815 1861.9230 102.7095 -212527.5195 17980.0539 0.0000 0.0000 34565.0859 -155529.0289 299.2326 -190094.1148 -155430.9782 299.6824 -157.9317 -124.5979 564376.7284 1.3005 1.3151 LDB: ============= START OF LOAD BALANCING ============== 20896.7 LDB: ============== END OF LOAD BALANCING =============== 20896.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20896.7 LDB: ============= START OF LOAD BALANCING ============== 20896.9 LDB: Largest compute 5796 load 0.026196 is 21.8% of average load 0.119908 LDB: Average compute 0.001368 is 1.1% of average load 0.119908 LDB: TIME 20896.9 LOAD: AVG 0.119908 MAX 0.163713 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 20896.9 LOAD: AVG 0.119908 MAX 0.163713 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.727 MB LDB: TIME 20896.9 LOAD: AVG 0.119908 MAX 0.163713 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.727 MB LDB: ============== END OF LOAD BALANCING =============== 20896.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20896.9 PRESSURE: 7937000 -176.656 -71.2338 47.684 -71.2338 -280.883 -146.206 47.6841 -146.208 -142.877 GPRESSURE: 7937000 -142.423 -84.1205 17.8313 -126.069 -170.739 -221.877 132.178 -131.306 -187.554 PRESSAVG: 7937000 -4.90607 8.63318 -7.80129 8.63322 -16.958 1.29935 -7.80128 1.29939 27.2521 GPRESSAVG: 7937000 -4.94066 8.97695 -7.87393 8.32207 -17.3432 0.856906 -7.97403 1.0809 27.4305 TIMING: 7937000 CPU: 20895.2, 0.00259097/step Wall: 20895.2, 0.00259097/step, 1.48477 hours remaining, 210.101562 MB of memory in use. ENERGY: 7937000 651.9995 1890.2996 1834.9866 102.7331 -212584.7168 17946.5955 0.0000 0.0000 34802.6906 -155355.4120 301.2896 -190158.1025 -155262.6648 299.9980 -200.1388 -166.9053 563884.9425 1.7960 1.7155 PRESSURE: 7938000 43.612 -27.481 -18.0459 -27.4797 101.153 -78.7621 -18.0466 -78.7626 96.5552 GPRESSURE: 7938000 63.5415 -16.5922 -110.196 -170.319 116.45 -119.85 110.386 -23.2563 166.168 PRESSAVG: 7938000 -37.1464 20.0449 3.16836 20.0449 17.2557 3.2877 3.16841 3.2877 34.349 GPRESSAVG: 7938000 -36.8522 20.1054 3.46405 20.0341 17.1728 3.45266 3.01265 3.35651 34.2386 TIMING: 7938000 CPU: 20897.8, 0.00257696/step Wall: 20897.8, 0.00257696/step, 1.47603 hours remaining, 210.101562 MB of memory in use. ENERGY: 7938000 619.3723 1881.3275 1872.0573 128.9362 -212916.2400 18294.8503 0.0000 0.0000 34461.1749 -155658.5216 298.3330 -190119.6964 -155564.6384 299.6639 80.4402 115.3866 562175.6505 4.8194 4.8531 PRESSURE: 7939000 -165.904 -49.1943 8.8564 -49.195 -297.873 46.5516 8.85587 46.5509 109.045 GPRESSURE: 7939000 -138.744 -27.3802 27.168 -32.8668 -249.906 28.1234 65.1264 26.5535 142.725 PRESSAVG: 7939000 -2.0706 28.0865 0.660156 28.0865 16.8288 29.5213 0.660168 29.5213 4.76537 GPRESSAVG: 7939000 -2.27744 27.9791 0.567103 28.1311 16.7918 29.5003 0.578814 29.398 4.90305 TIMING: 7939000 CPU: 20900.4, 0.00257163/step Wall: 20900.4, 0.00257163/step, 1.47226 hours remaining, 210.101562 MB of memory in use. ENERGY: 7939000 628.7021 1931.2657 1849.3552 107.0704 -212610.4352 17974.6081 0.0000 0.0000 34530.6748 -155588.7590 298.9347 -190119.4338 -155491.0279 299.6879 -118.2441 -81.9750 563642.8974 6.5079 6.4725 PRESSURE: 7940000 -255.824 -172.846 -78.9954 -172.847 28.8993 -32.9632 -78.9951 -32.9633 -147.582 GPRESSURE: 7940000 -236.663 -244.608 -34.6122 -90.3699 29.042 -35.3465 36.4183 -4.5298 -66.9333 PRESSAVG: 7940000 -4.59003 -26.4122 3.43482 -26.4122 -13.6504 -35.6738 3.4348 -35.6737 -1.91902 GPRESSAVG: 7940000 -4.50391 -26.5636 3.54347 -26.4563 -13.6126 -35.8559 3.93142 -35.5428 -2.17013 TIMING: 7940000 CPU: 20903, 0.00257674/step Wall: 20903, 0.00257674/step, 1.47447 hours remaining, 210.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7940000 661.0969 1954.0272 1813.1384 101.8026 -212520.1860 17885.3405 0.0000 0.0000 34444.9435 -155659.8368 298.1925 -190104.7803 -155566.3476 299.2932 -124.8356 -91.5182 562183.0941 -6.7198 -6.7622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7940000 WRITING VELOCITIES TO RESTART FILE AT STEP 7940000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7940000 WRITING COORDINATES TO RESTART FILE AT STEP 7940000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 20907 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20907 LDB: =============== DONE WITH MIGRATION ================ 20907 LDB: ============= START OF LOAD BALANCING ============== 20907.3 LDB: Largest compute 5796 load 0.024641 is 20.6% of average load 0.119839 LDB: Average compute 0.001357 is 1.1% of average load 0.119839 LDB: TIME 20907.3 LOAD: AVG 0.119839 MAX 0.162567 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.125 MB LDB: TIME 20907.3 LOAD: AVG 0.119839 MAX 0.162567 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 20907.3 LOAD: AVG 0.119839 MAX 0.162567 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: ============== END OF LOAD BALANCING =============== 20907.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20907.3 PRESSURE: 7941000 -72.4419 46.1023 48.6935 46.1024 -43.5054 -11.4434 48.6927 -11.4419 -127.908 GPRESSURE: 7941000 13.0208 -37.5009 39.6478 87.5593 -37.4027 -12.8324 -70.7104 -50.7939 -128.676 PRESSAVG: 7941000 0.176068 -1.16997 17.6787 -1.16996 8.2914 -11.6508 17.6788 -11.6508 -2.30025 GPRESSAVG: 7941000 0.132898 -0.771996 17.5753 -0.991944 8.18132 -11.6159 17.49 -11.9688 -2.12834 TIMING: 7941000 CPU: 20905.6, 0.00260416/step Wall: 20905.6, 0.00260416/step, 1.48944 hours remaining, 210.578125 MB of memory in use. ENERGY: 7941000 636.9921 1917.0702 1834.4924 105.7397 -212075.0305 17745.3785 0.0000 0.0000 34907.2335 -154928.1242 302.1946 -189835.3577 -154830.8659 300.1922 -81.2852 -51.0192 562858.0971 2.0557 2.0620 PRESSURE: 7942000 -27.2015 -133.925 67.4041 -133.926 73.9956 46.8125 67.4038 46.8119 -100.43 GPRESSURE: 7942000 -31.9502 -86.701 0.128088 -80.1676 94.4037 10.1567 85.2674 21.1675 -15.2613 PRESSAVG: 7942000 9.68438 10.6882 30.6572 10.6882 18.4387 -13.1659 30.6572 -13.1659 -24.3028 GPRESSAVG: 7942000 9.78236 10.377 30.62 10.9095 18.4209 -13.2598 31.0345 -12.7906 -24.179 TIMING: 7942000 CPU: 20908.1, 0.00257157/step Wall: 20908.1, 0.00257157/step, 1.47008 hours remaining, 210.781250 MB of memory in use. ENERGY: 7942000 623.9293 1900.1711 1825.0937 109.6476 -212129.5327 17930.0012 0.0000 0.0000 34858.2163 -154882.4734 301.7703 -189740.6897 -154790.7544 301.3264 -17.8787 15.7307 562509.6347 1.2734 1.3414 PRESSURE: 7943000 -361.355 67.5477 -190.345 67.5482 -3.48504 69.1544 -190.346 69.1555 -270.762 GPRESSURE: 7943000 -368.123 114.121 -115.157 25.4905 -7.8098 157.415 -202.323 79.3664 -164.224 PRESSAVG: 7943000 11.2345 34.0498 15.633 34.0498 -10.7937 36.7808 15.633 36.7808 4.95965 GPRESSAVG: 7943000 10.9693 34.6743 15.5906 33.5723 -10.6044 36.6319 15.1389 36.3088 4.66559 TIMING: 7943000 CPU: 20910.7, 0.00256755/step Wall: 20910.7, 0.00256755/step, 1.46707 hours remaining, 210.781250 MB of memory in use. ENERGY: 7943000 662.2613 1887.4718 1881.3127 113.4243 -211980.4751 17736.9345 0.0000 0.0000 34719.4315 -154979.6390 300.5688 -189699.0705 -154889.9233 301.2603 -211.8672 -180.0524 565002.6628 1.8002 1.6768 PRESSURE: 7944000 -224.842 -86.6505 119.419 -86.6498 -59.7876 131.966 119.419 131.966 -128.456 GPRESSURE: 7944000 -174.799 13.7722 -4.50169 -52.1501 -50.156 132.586 158.67 157.736 -83.1165 PRESSAVG: 7944000 8.00886 0.255487 -16.7811 0.255477 8.69593 14.4878 -16.7811 14.4878 -22.9592 GPRESSAVG: 7944000 7.58816 -0.00438736 -17.1434 0.415942 8.81857 14.8707 -16.8453 14.5325 -22.8386 TIMING: 7944000 CPU: 20913.3, 0.00256895/step Wall: 20913.3, 0.00256895/step, 1.46716 hours remaining, 210.781250 MB of memory in use. ENERGY: 7944000 653.4210 1899.0301 1822.2836 97.1110 -212526.7946 17991.9652 0.0000 0.0000 34937.6308 -155125.3530 302.4578 -190062.9837 -155021.8843 301.0391 -137.6953 -102.6907 564422.3620 -2.0848 -2.1439 LDB: ============= START OF LOAD BALANCING ============== 20917.3 LDB: ============== END OF LOAD BALANCING =============== 20917.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20917.3 LDB: ============= START OF LOAD BALANCING ============== 20917.5 LDB: Largest compute 5795 load 0.024351 is 20.3% of average load 0.119827 LDB: Average compute 0.001362 is 1.1% of average load 0.119827 LDB: TIME 20917.5 LOAD: AVG 0.119827 MAX 0.159659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.613 MB LDB: TIME 20917.5 LOAD: AVG 0.119827 MAX 0.159659 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.613 MB LDB: TIME 20917.5 LOAD: AVG 0.119827 MAX 0.159659 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20917.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20917.6 PRESSURE: 7945000 -98.3326 34.9357 -66.2239 34.936 -157.685 -55.4835 -66.2246 -55.4833 -358.809 GPRESSURE: 7945000 -40.4401 47.2256 -47.2131 3.21446 -162.367 -79.9582 -125.756 -107.792 -319.516 PRESSAVG: 7945000 -6.86149 -4.92579 -21.5879 -4.92576 8.15005 10.3224 -21.5879 10.3224 9.85962 GPRESSAVG: 7945000 -6.79467 -4.88442 -20.8199 -5.06559 8.00698 10.212 -21.7991 10.5517 10.1156 TIMING: 7945000 CPU: 20915.8, 0.00257755/step Wall: 20915.8, 0.00257755/step, 1.47135 hours remaining, 211.609375 MB of memory in use. ENERGY: 7945000 633.9026 1864.3179 1866.2016 114.0718 -212249.0482 17980.6493 0.0000 0.0000 34666.9643 -155122.9407 300.1146 -189789.9050 -155027.9197 300.8311 -204.9423 -174.1078 565688.2867 3.7161 3.7760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7945000 WRITING COORDINATES TO RESTART FILE AT STEP 7945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7946000 44.5519 137.783 -96.9229 137.784 123.075 -42.3687 -96.9218 -42.3678 143.437 GPRESSURE: 7946000 42.7472 169.7 -52.8624 210.044 172.806 -17.0186 -114.768 -55.4718 199.978 PRESSAVG: 7946000 23.6745 -8.41173 3.44403 -8.41172 14.2068 28.4088 3.44403 28.4088 -34.3649 GPRESSAVG: 7946000 23.6613 -8.35555 2.80463 -8.63464 14.3587 28.4749 3.76929 28.2682 -34.5808 TIMING: 7946000 CPU: 20918.5, 0.00263521/step Wall: 20918.5, 0.00263521/step, 1.50353 hours remaining, 211.664062 MB of memory in use. ENERGY: 7946000 605.8321 1865.2886 1916.0806 106.1517 -212947.3466 18266.2780 0.0000 0.0000 34798.8142 -155388.9014 301.2560 -190187.7156 -155299.5168 300.1430 103.6878 138.5104 561760.7601 1.1721 1.1464 PRESSURE: 7947000 -144.624 71.1556 -146.528 71.1544 -57.4838 -39.7124 -146.528 -39.7124 -230.385 GPRESSURE: 7947000 -114.629 10.3405 -190.718 199.583 -92.0466 -54.728 -93.2494 59.8516 -115.07 PRESSAVG: 7947000 3.30198 12.363 6.14397 12.363 3.58294 8.28995 6.14396 8.28995 -28.8248 GPRESSAVG: 7947000 3.69115 11.8068 6.42869 12.8748 3.27865 8.50475 6.21847 8.59772 -29.0615 TIMING: 7947000 CPU: 20921.1, 0.00257188/step Wall: 20921.1, 0.00257188/step, 1.46669 hours remaining, 211.664062 MB of memory in use. ENERGY: 7947000 653.6724 1912.2303 1828.2836 106.8665 -212584.6000 18170.4565 0.0000 0.0000 34552.6361 -155360.4546 299.1248 -189913.0907 -155267.5217 300.2085 -144.1643 -107.2485 564042.0115 -7.3133 -7.3639 PRESSURE: 7948000 -21.6898 -64.9025 49.3701 -64.9027 260.691 -17.7735 49.3698 -17.7735 -141.842 GPRESSURE: 7948000 -16.4709 17.9548 32.0365 -113.286 287.049 -91.7576 -19.8623 55.0166 -68.5671 PRESSAVG: 7948000 24.2153 34.6144 10.8132 34.6144 -12.3324 26.0003 10.8133 26.0003 2.22518 GPRESSAVG: 7948000 24.0016 34.6545 10.7427 34.135 -12.4168 25.9285 10.8249 25.8194 2.29963 TIMING: 7948000 CPU: 20923.6, 0.00256938/step Wall: 20923.6, 0.00256938/step, 1.46455 hours remaining, 211.664062 MB of memory in use. ENERGY: 7948000 645.9581 1909.9749 1867.5591 100.0310 -212663.0876 18222.5405 0.0000 0.0000 34444.9525 -155472.0716 298.1926 -189917.0240 -155383.1865 300.4015 32.3863 67.3369 561798.6941 4.7027 4.6281 LDB: ============= START OF LOAD BALANCING ============== 20927.6 LDB: ============== END OF LOAD BALANCING =============== 20927.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20927.6 LDB: ============= START OF LOAD BALANCING ============== 20927.9 LDB: Largest compute 5796 load 0.025182 is 21.0% of average load 0.119864 LDB: Average compute 0.001354 is 1.1% of average load 0.119864 LDB: TIME 20927.9 LOAD: AVG 0.119864 MAX 0.162624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 20927.9 LOAD: AVG 0.119864 MAX 0.162624 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.969 MB LDB: TIME 20927.9 LOAD: AVG 0.119864 MAX 0.162624 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.969 MB LDB: ============== END OF LOAD BALANCING =============== 20927.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20927.9 PRESSURE: 7949000 -174.66 2.87373 136.551 2.87387 -35.2797 -10.3263 136.551 -10.3254 -229.718 GPRESSURE: 7949000 -99.3227 -18.4481 54.1543 22.8455 -61.9397 -36.0769 98.9853 2.44819 -171.991 PRESSAVG: 7949000 30.0926 -12.8597 -6.60542 -12.8597 -0.558417 -3.78544 -6.60546 -3.78549 -19.9601 GPRESSAVG: 7949000 30.341 -12.4004 -6.60721 -12.9278 -0.744914 -3.85059 -6.23741 -3.90467 -19.8527 TIMING: 7949000 CPU: 20926.2, 0.00258989/step Wall: 20926.2, 0.00258989/step, 1.47552 hours remaining, 210.066406 MB of memory in use. ENERGY: 7949000 671.7757 1896.9351 1850.6151 95.6521 -212896.4134 17944.4101 0.0000 0.0000 34667.2757 -155769.7497 300.1173 -190437.0254 -155671.7907 299.6870 -146.5524 -111.0844 561500.0476 3.1914 3.2478 PRESSURE: 7950000 -163.286 127.46 79.6251 127.459 -166.876 61.708 79.6251 61.7086 -336.047 GPRESSURE: 7950000 -132.878 23.228 46.3442 154.423 -124.708 92.8844 111.201 -5.17488 -307.865 PRESSAVG: 7950000 17.4141 -6.47294 14.2755 -6.47292 -24.6575 23.6854 14.2754 23.6854 3.89802 GPRESSAVG: 7950000 17.1397 -6.91054 14.1504 -6.2417 -24.3684 23.3523 14.1996 24.079 4.12521 TIMING: 7950000 CPU: 20928.8, 0.00257673/step Wall: 20928.8, 0.00257673/step, 1.4673 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7950000 647.9968 1920.6286 1857.2026 116.5336 -212530.2656 17941.3865 0.0000 0.0000 34460.3405 -155586.1770 298.3258 -190046.5176 -155493.1519 299.6005 -222.0696 -188.4835 564079.8571 -1.1151 -1.0345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7950000 WRITING COORDINATES TO RESTART FILE AT STEP 7950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7951000 -270.012 -73.9541 82.9887 -73.9544 -142.301 -199.479 82.9893 -199.479 -152.506 GPRESSURE: 7951000 -210.314 -105.898 24.6107 -105.71 -132.087 -147.308 50.0331 -203.75 -119.398 PRESSAVG: 7951000 47.0434 7.99789 9.80804 7.99788 -18.1914 8.87674 9.80804 8.87676 -25.8565 GPRESSAVG: 7951000 47.3086 7.89447 9.60736 8.01807 -18.4612 8.52149 10.4256 9.11563 -25.9308 TIMING: 7951000 CPU: 20931.4, 0.00261612/step Wall: 20931.4, 0.00261612/step, 1.48901 hours remaining, 210.066406 MB of memory in use. ENERGY: 7951000 638.8341 1919.3431 1843.9772 109.0603 -212439.1762 17789.9769 0.0000 0.0000 34430.7605 -155707.2240 298.0697 -190137.9845 -155617.2396 299.5035 -188.2731 -153.9328 562712.5259 0.9985 0.9722 PRESSURE: 7952000 -39.2986 -56.3156 65.474 -56.3171 23.6198 38.8048 65.4735 38.8071 56.8906 GPRESSURE: 7952000 17.3488 -9.24038 55.4113 -66.0184 23.0772 42.0181 29.4547 74.1626 96.4063 PRESSAVG: 7952000 5.21963 1.84146 11.4053 1.84143 5.7279 24.8211 11.4053 24.821 -10.2461 GPRESSAVG: 7952000 4.92939 1.795 11.7792 1.59625 5.74744 25.2535 10.8711 24.6416 -10.3557 TIMING: 7952000 CPU: 20934, 0.00257278/step Wall: 20934, 0.00257278/step, 1.46363 hours remaining, 210.066406 MB of memory in use. ENERGY: 7952000 638.8885 1842.9964 1845.2895 115.6826 -213304.7350 18344.5497 0.0000 0.0000 34550.1792 -155967.1492 299.1036 -190517.3284 -155863.9583 298.7388 13.7372 45.6108 562249.4321 0.2338 0.1070 LDB: ============= START OF LOAD BALANCING ============== 20938 LDB: ============== END OF LOAD BALANCING =============== 20938 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20938 LDB: ============= START OF LOAD BALANCING ============== 20938.3 LDB: Largest compute 5796 load 0.023405 is 19.5% of average load 0.119887 LDB: Average compute 0.001356 is 1.1% of average load 0.119887 LDB: TIME 20938.3 LOAD: AVG 0.119887 MAX 0.16279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 20938.3 LOAD: AVG 0.119887 MAX 0.16279 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 20938.3 LOAD: AVG 0.119887 MAX 0.16279 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20938.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20938.3 PRESSURE: 7953000 -87.1834 -30.0929 222.753 -30.0921 -44.2484 57.1285 222.752 57.1275 25.9511 GPRESSURE: 7953000 -3.23128 -59.3034 235.162 -6.45336 -26.9986 47.2134 170.597 63.3301 34.9658 PRESSAVG: 7953000 -31.706 -4.47347 -3.04501 -4.47345 -1.44049 12.711 -3.04503 12.711 15.2128 GPRESSAVG: 7953000 -31.5401 -4.51745 -3.36216 -4.37543 -1.50675 12.3573 -2.7736 12.5424 15.0191 TIMING: 7953000 CPU: 20936.6, 0.00258323/step Wall: 20936.6, 0.00258323/step, 1.46885 hours remaining, 210.578125 MB of memory in use. ENERGY: 7953000 615.0518 1885.1883 1859.8926 103.5760 -212931.2307 18187.3846 0.0000 0.0000 34252.4768 -156027.6606 296.5263 -190280.1373 -155940.0935 298.2211 -35.1602 1.5786 562577.3093 -5.9779 -6.0092 PRESSURE: 7954000 17.5572 105.981 125.367 105.981 -202.799 144.62 125.366 144.62 -126.61 GPRESSURE: 7954000 2.03332 59.5586 171.503 144.406 -151.241 117.478 108.101 173.312 -60.7242 PRESSAVG: 7954000 12.6406 -6.27389 15.5329 -6.27388 10.3014 15.9845 15.5329 15.9845 -7.32471 GPRESSAVG: 7954000 12.5484 -6.16234 15.8183 -6.08629 10.4519 16.0143 15.1907 16.321 -7.20371 TIMING: 7954000 CPU: 20939.1, 0.00256257/step Wall: 20939.1, 0.00256257/step, 1.45639 hours remaining, 210.578125 MB of memory in use. ENERGY: 7954000 671.1796 1824.9864 1858.9960 116.1239 -212619.1484 18143.5969 0.0000 0.0000 34537.1064 -155467.1591 298.9904 -190004.2655 -155368.9985 298.7145 -103.9507 -69.9771 564090.6220 5.2057 5.2655 PRESSURE: 7955000 -27.2711 -12.2201 -64.9397 -12.2205 49.4134 10.6276 -64.9393 10.6249 -154.903 GPRESSURE: 7955000 -46.7887 -7.82395 -88.802 -65.1586 52.7454 3.15709 -86.8287 12.8503 -45.1533 PRESSAVG: 7955000 -8.846 -34.6088 13.0419 -34.6088 0.935847 30.1115 13.0419 30.1115 8.94675 GPRESSAVG: 7955000 -8.96559 -34.8305 13.1932 -34.546 1.10352 30.49 13.3604 29.4894 8.63563 TIMING: 7955000 CPU: 20941.7, 0.00256451/step Wall: 20941.7, 0.00256451/step, 1.45679 hours remaining, 210.683594 MB of memory in use. ENERGY: 7955000 626.4109 1830.0569 1836.7518 100.5973 -212619.6287 18119.3859 0.0000 0.0000 34721.7336 -155384.6923 300.5887 -190106.4259 -155294.8459 300.4540 -44.2537 -13.0655 563950.0088 0.3455 0.2579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7955000 WRITING COORDINATES TO RESTART FILE AT STEP 7955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7956000 -251.992 114.239 19.9871 114.24 -134.852 -108.842 19.9872 -108.841 83.0952 GPRESSURE: 7956000 -213.689 193.8 7.0548 41.1218 -64.6509 -15.2484 10.7957 -222.081 73.2671 PRESSAVG: 7956000 -21.9779 -0.8141 11.439 -0.814133 1.12806 1.95584 11.439 1.95586 -0.249849 GPRESSAVG: 7956000 -21.859 -0.659245 11.961 -0.629924 1.05081 1.66608 11.395 2.0681 -0.32364 TIMING: 7956000 CPU: 20944.3, 0.00258436/step Wall: 20944.3, 0.00258436/step, 1.46734 hours remaining, 210.683594 MB of memory in use. ENERGY: 7956000 636.2419 1879.0495 1850.7257 101.9387 -212504.9508 18219.2533 0.0000 0.0000 34648.2047 -155169.5370 299.9522 -189817.7417 -155062.3344 299.6655 -101.2496 -68.3577 566372.9201 -7.0332 -7.0440 LDB: ============= START OF LOAD BALANCING ============== 20948.3 LDB: ============== END OF LOAD BALANCING =============== 20948.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20948.3 LDB: ============= START OF LOAD BALANCING ============== 20948.5 LDB: Largest compute 5795 load 0.024676 is 20.6% of average load 0.119803 LDB: Average compute 0.001358 is 1.1% of average load 0.119803 LDB: TIME 20948.5 LOAD: AVG 0.119803 MAX 0.161297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 20948.6 LOAD: AVG 0.119803 MAX 0.161297 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 20948.6 LOAD: AVG 0.119803 MAX 0.161297 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20948.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20948.6 PRESSURE: 7957000 76.3134 28.9495 -26.2861 28.9498 195.315 -171.484 -26.2854 -171.484 -97.8312 GPRESSURE: 7957000 162.996 -32.7525 -4.50708 42.129 156.815 -222.955 35.7796 -97.4969 -53.4968 PRESSAVG: 7957000 -10.4997 -8.01422 -11.2894 -8.01423 -1.65551 1.65881 -11.2894 1.65881 16.7885 GPRESSAVG: 7957000 -10.5535 -7.91761 -12.2505 -8.23215 -1.58305 1.47383 -10.7135 1.62565 17.1186 TIMING: 7957000 CPU: 20946.8, 0.00257362/step Wall: 20946.8, 0.00257362/step, 1.46053 hours remaining, 212.117188 MB of memory in use. ENERGY: 7957000 618.0499 1863.8740 1850.6902 106.5091 -213193.0491 18158.0582 0.0000 0.0000 34641.4649 -155954.4030 299.8938 -190595.8678 -155862.0934 299.6615 57.9325 88.7714 561424.2508 1.5444 1.6607 PRESSURE: 7958000 -76.2065 -23.5471 -3.24491 -23.5465 -60.0949 -10.1818 -3.24522 -10.1816 -2.54726 GPRESSURE: 7958000 -38.3873 25.3912 42.8406 -28.9932 -17.9999 108.248 -17.1815 -9.55969 20.0269 PRESSAVG: 7958000 9.22008 3.51001 -9.74919 3.50998 12.2011 10.592 -9.7492 10.592 -11.93 GPRESSAVG: 7958000 9.34837 3.29167 -9.15465 3.32385 11.9762 10.9546 -10.3307 10.5409 -12.1298 TIMING: 7958000 CPU: 20949.4, 0.00256052/step Wall: 20949.4, 0.00256052/step, 1.45239 hours remaining, 212.117188 MB of memory in use. ENERGY: 7958000 634.5931 1911.2843 1877.0455 112.1015 -213315.3656 18090.9384 0.0000 0.0000 34649.8650 -156039.5377 299.9665 -190689.4027 -155954.4984 298.2411 -46.2829 -12.1201 561820.0553 3.1637 3.0649 PRESSURE: 7959000 24.522 -2.48094 123.667 -2.48095 119.664 -59.0671 123.668 -59.0671 48.3446 GPRESSURE: 7959000 116.583 -40.8008 155.788 27.183 121.044 1.08456 68.193 -75.131 68.8443 PRESSAVG: 7959000 13.618 -21.4461 -21.2548 -21.4461 -18.1587 6.20561 -21.2548 6.20564 9.24959 GPRESSAVG: 7959000 13.5316 -21.4599 -21.375 -21.0169 -18.2129 6.02423 -21.3391 6.60214 9.17744 TIMING: 7959000 CPU: 20952, 0.00256934/step Wall: 20952, 0.00256934/step, 1.45667 hours remaining, 212.117188 MB of memory in use. ENERGY: 7959000 645.0181 1910.5567 1867.1653 105.3576 -213297.6210 18285.8132 0.0000 0.0000 34411.2419 -156072.4682 297.9008 -190483.7101 -155973.2522 298.0596 64.1769 102.1570 559147.4686 1.5696 1.4987 PRESSURE: 7960000 -141.692 17.7509 -114.177 17.7497 -326.918 42.5056 -114.178 42.5051 -49.6508 GPRESSURE: 7960000 -86.324 -3.10094 -181.811 6.8367 -265.22 56.7896 -41.2669 -36.3017 -61.4772 PRESSAVG: 7960000 -24.5152 13.2192 -22.5022 13.2192 33.3853 -15.7444 -22.5022 -15.7444 -5.24992 GPRESSAVG: 7960000 -24.515 13.0343 -22.0184 13.4242 33.47 -15.7444 -22.6318 -16.0621 -5.24033 TIMING: 7960000 CPU: 20954.5, 0.00257191/step Wall: 20954.5, 0.00257191/step, 1.45742 hours remaining, 212.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7960000 638.7346 1963.2702 1848.9918 108.4278 -213357.8371 18219.5937 0.0000 0.0000 34550.6472 -156028.1719 299.1076 -190578.8191 -155924.6144 298.6076 -172.7536 -137.6738 561605.0296 1.2067 1.2382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7960000 WRITING COORDINATES TO RESTART FILE AT STEP 7960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20958.6 LDB: ============== END OF LOAD BALANCING =============== 20958.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20958.6 LDB: ============= START OF LOAD BALANCING ============== 20958.9 LDB: Largest compute 5796 load 0.025349 is 21.2% of average load 0.119827 LDB: Average compute 0.001362 is 1.1% of average load 0.119827 LDB: TIME 20958.9 LOAD: AVG 0.119827 MAX 0.164089 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.66 MB LDB: TIME 20958.9 LOAD: AVG 0.119827 MAX 0.164089 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: TIME 20958.9 LOAD: AVG 0.119827 MAX 0.164089 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20958.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20958.9 PRESSURE: 7961000 186.767 -128.735 155.106 -128.737 103.062 -48.1417 155.107 -48.141 12.7191 GPRESSURE: 7961000 254.276 -99.0483 144.06 -186.425 127.15 -31.3653 172.801 -45.6101 9.20106 PRESSAVG: 7961000 19.2678 0.975201 -28.1592 0.975184 12.1073 2.47312 -28.1592 2.47311 -35.0779 GPRESSAVG: 7961000 19.3449 1.2342 -28.0672 0.779884 12.3435 2.392 -28.2816 2.87354 -35.3871 TIMING: 7961000 CPU: 20957.2, 0.00266187/step Wall: 20957.2, 0.00266187/step, 1.50765 hours remaining, 211.464844 MB of memory in use. ENERGY: 7961000 625.0819 1901.8304 1837.0037 103.9210 -213063.7434 18280.5500 0.0000 0.0000 34665.5840 -155649.7725 300.1026 -190315.3565 -155549.3234 298.6650 100.8494 130.2089 562526.1628 -1.2342 -1.2329 PRESSURE: 7962000 -130.184 -16.1135 -56.7319 -16.114 -156.284 -121.356 -56.7315 -121.357 -334.483 GPRESSURE: 7962000 -72.7302 -87.959 -58.3503 7.10983 -125.398 -82.3475 -53.0944 -149.224 -329.694 PRESSAVG: 7962000 4.06734 -45.8285 -20.2973 -45.8285 -4.45957 -20.2308 -20.2973 -20.2309 -11.6026 GPRESSAVG: 7962000 3.8285 -46.159 -20.8027 -45.6252 -4.47483 -20.0196 -19.8504 -20.4453 -11.4099 TIMING: 7962000 CPU: 20959.8, 0.00256626/step Wall: 20959.8, 0.00256626/step, 1.45279 hours remaining, 211.664062 MB of memory in use. ENERGY: 7962000 652.0061 1916.9457 1840.6822 123.5398 -212923.5783 17772.7938 0.0000 0.0000 34817.2407 -155800.3700 301.4155 -190617.6107 -155711.6374 299.4097 -206.9838 -175.9408 561206.3755 -3.9983 -4.0187 PRESSURE: 7963000 -142.437 38.8021 13.7885 38.8023 209.189 37.9401 13.7888 37.9391 10.4009 GPRESSURE: 7963000 -90.0708 23.7567 -18.2401 44.7149 191.422 30.3518 124.764 -47.1198 71.3619 PRESSAVG: 7963000 5.13321 1.43817 12.4377 1.43818 25.1133 0.065976 12.4377 0.0659799 -42.6996 GPRESSAVG: 7963000 4.88301 1.26955 12.9399 1.37051 25.0917 -0.0381056 12.4262 0.0923961 -42.6292 TIMING: 7963000 CPU: 20962.3, 0.00256864/step Wall: 20962.3, 0.00256864/step, 1.45342 hours remaining, 211.664062 MB of memory in use. ENERGY: 7963000 639.0523 1860.0323 1841.2867 119.2912 -213233.4137 18473.0807 0.0000 0.0000 34440.3919 -155860.2785 298.1531 -190300.6704 -155755.8027 299.2871 25.7176 57.5711 562703.3268 -4.1510 -4.2181 PRESSURE: 7964000 125.856 101.954 -18.8289 101.954 -80.223 32.3419 -18.8293 32.3415 -154.171 GPRESSURE: 7964000 153.325 82.2059 55.7965 76.8174 -25.7049 -62.8228 -80.8199 64.0112 -135.162 PRESSAVG: 7964000 -8.68161 12.9981 17.9856 12.9981 -21.8636 8.85948 17.9856 8.85951 22.0009 GPRESSAVG: 7964000 -8.68626 13.159 18.0251 12.6934 -21.8187 8.80663 17.8395 9.31039 21.7245 TIMING: 7964000 CPU: 20964.9, 0.0025757/step Wall: 20964.9, 0.0025757/step, 1.4567 hours remaining, 211.664062 MB of memory in use. ENERGY: 7964000 665.6188 1834.2210 1855.7643 101.0480 -213212.3651 18265.8826 0.0000 0.0000 34833.4429 -155656.3874 301.5558 -190489.8303 -155561.9538 299.8225 -36.1792 -2.5141 561817.6454 -2.8481 -2.9268 LDB: ============= START OF LOAD BALANCING ============== 20968.9 LDB: ============== END OF LOAD BALANCING =============== 20968.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20968.9 LDB: ============= START OF LOAD BALANCING ============== 20969.2 LDB: Largest compute 5796 load 0.023692 is 19.8% of average load 0.119784 LDB: Average compute 0.001358 is 1.1% of average load 0.119784 LDB: TIME 20969.2 LOAD: AVG 0.119784 MAX 0.16729 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 20969.2 LOAD: AVG 0.119784 MAX 0.16729 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.984 MB LDB: TIME 20969.2 LOAD: AVG 0.119784 MAX 0.16729 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20969.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20969.2 PRESSURE: 7965000 219.585 -9.39404 31.9205 -9.39308 98.9712 -6.00076 31.9198 -6.00019 279.514 GPRESSURE: 7965000 256.573 74.9558 36.5311 -32.6884 186.44 1.40259 1.75744 -4.83837 266.9 PRESSAVG: 7965000 -0.409311 -5.80521 -16.0215 -5.80518 -14.6691 8.38457 -16.0216 8.38459 21.3116 GPRESSAVG: 7965000 -0.375035 -5.69468 -16.2841 -6.02712 -14.7664 8.33352 -15.7974 7.80874 21.3141 TIMING: 7965000 CPU: 20967.5, 0.00258596/step Wall: 20967.5, 0.00258596/step, 1.46179 hours remaining, 210.363281 MB of memory in use. ENERGY: 7965000 626.1694 1777.0022 1818.7963 103.9575 -213303.9858 18532.1732 0.0000 0.0000 34723.2546 -155722.6327 300.6019 -190445.8874 -155637.2769 298.9476 199.3569 236.6376 561955.8104 2.0777 2.0575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7965000 WRITING COORDINATES TO RESTART FILE AT STEP 7965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7966000 122.496 1.56316 -47.7272 1.56299 -182.471 -112.391 -47.7261 -112.39 -65.7589 GPRESSURE: 7966000 126.006 14.5864 32.5346 -53.5636 -114.462 -52.0252 -77.2346 -185.23 -45.8193 PRESSAVG: 7966000 -29.1851 24.8923 -18.2786 24.8924 18.8935 -23.8522 -18.2786 -23.8522 -6.01947 GPRESSAVG: 7966000 -29.2605 24.893 -17.8665 24.9961 18.8655 -23.8925 -18.0848 -23.6194 -5.84127 TIMING: 7966000 CPU: 20970.1, 0.00261496/step Wall: 20970.1, 0.00261496/step, 1.47745 hours remaining, 210.566406 MB of memory in use. ENERGY: 7966000 622.9884 1958.0179 1854.2580 102.5636 -212844.0345 18058.9713 0.0000 0.0000 34638.7081 -155608.5273 299.8700 -190247.2354 -155514.7996 299.2981 -41.9112 -11.4250 562267.2380 -5.4371 -5.4121 PRESSURE: 7967000 76.824 20.9994 -72.5187 20.9998 -95.8675 32.5889 -72.5186 32.5889 38.0429 GPRESSURE: 7967000 99.338 47.1335 -9.87106 76.3178 -54.6481 70.6843 -104.346 -10.5217 75.3792 PRESSAVG: 7967000 24.5061 19.6313 -3.9738 19.6313 -6.58181 3.45597 -3.9738 3.45594 -2.98199 GPRESSAVG: 7967000 24.2373 19.5189 -4.10306 19.7905 -6.44608 3.92935 -4.57774 3.05201 -3.04463 TIMING: 7967000 CPU: 20972.7, 0.00256273/step Wall: 20972.7, 0.00256273/step, 1.44723 hours remaining, 210.566406 MB of memory in use. ENERGY: 7967000 638.1263 1891.7475 1837.6777 103.0353 -213140.9723 18334.0429 0.0000 0.0000 34475.3456 -155860.9971 298.4557 -190336.3426 -155766.6458 299.1045 6.3331 40.0231 561365.3778 4.9808 4.9155 PRESSURE: 7968000 62.8814 -50.8895 39.6256 -50.8915 -106.474 -189.544 39.6257 -189.545 -192.16 GPRESSURE: 7968000 56.3821 2.82112 121.622 -131.941 -37.1523 -229.462 -89.2031 -125.986 -144.707 PRESSAVG: 7968000 10.5704 -29.6305 19.0195 -29.6305 -21.0707 -44.091 19.0195 -44.091 17.9319 GPRESSAVG: 7968000 10.3722 -29.5018 19.2252 -30.0826 -20.8723 -44.4826 19.096 -44.0138 17.8173 TIMING: 7968000 CPU: 20975.2, 0.00256599/step Wall: 20975.2, 0.00256599/step, 1.44836 hours remaining, 210.566406 MB of memory in use. ENERGY: 7968000 669.5519 1841.3984 1850.2375 126.3012 -212675.7072 17981.0669 0.0000 0.0000 34361.8520 -155845.2993 297.4732 -190207.1513 -155749.3742 298.7608 -78.5843 -41.8257 563191.3477 2.4772 2.4391 LDB: ============= START OF LOAD BALANCING ============== 20979.3 LDB: ============== END OF LOAD BALANCING =============== 20979.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20979.3 LDB: ============= START OF LOAD BALANCING ============== 20979.5 LDB: Largest compute 5795 load 0.024105 is 20.1% of average load 0.119776 LDB: Average compute 0.001360 is 1.1% of average load 0.119776 LDB: TIME 20979.5 LOAD: AVG 0.119776 MAX 0.163572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 20979.5 LOAD: AVG 0.119776 MAX 0.163572 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: TIME 20979.5 LOAD: AVG 0.119776 MAX 0.163572 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: ============== END OF LOAD BALANCING =============== 20979.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20979.5 PRESSURE: 7969000 -95.4047 79.2334 -6.65381 79.2338 -129.839 -11.5882 -6.65335 -11.588 -15.2083 GPRESSURE: 7969000 -45.4362 63.9326 -44.2647 145.216 -89.6197 -31.8206 5.44465 -79.3424 -17.1745 PRESSAVG: 7969000 1.46816 4.80643 -14.2961 4.80644 -1.68862 -4.49643 -14.2961 -4.49651 1.30472 GPRESSAVG: 7969000 1.56967 4.81112 -14.2522 5.64225 -1.94853 -5.03996 -13.8268 -4.30043 1.29142 TIMING: 7969000 CPU: 20977.8, 0.00257947/step Wall: 20977.8, 0.00257947/step, 1.45525 hours remaining, 210.578125 MB of memory in use. ENERGY: 7969000 609.6599 1900.6783 1842.5856 108.3788 -213073.6142 18085.5952 0.0000 0.0000 34670.5280 -155856.1884 300.1454 -190526.7165 -155759.5564 298.6045 -80.1505 -50.7435 562649.6329 0.3614 0.3042 PRESSURE: 7970000 -28.8127 18.5188 44.5919 18.5178 -53.876 -60.586 44.5921 -60.5864 -372.689 GPRESSURE: 7970000 52.0901 -46.898 34.0567 -2.12777 -51.9902 -40.7533 71.6574 -74.9149 -363.888 PRESSAVG: 7970000 42.3464 17.8794 -20.5387 17.8794 -33.5082 13.5302 -20.5387 13.5302 -7.92732 GPRESSAVG: 7970000 42.323 17.7507 -20.8388 17.5024 -33.5203 13.848 -20.7746 13.3607 -7.94139 TIMING: 7970000 CPU: 20980.4, 0.00257091/step Wall: 20980.4, 0.00257091/step, 1.44971 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7970000 633.7966 1936.5354 1830.5272 105.6591 -212791.5682 17939.8886 0.0000 0.0000 34565.4849 -155779.6764 299.2361 -190345.1613 -155683.1533 298.5709 -151.7926 -121.2629 562287.0980 0.3036 0.2871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7970000 WRITING COORDINATES TO RESTART FILE AT STEP 7970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7971000 200.565 -14.4445 -140.776 -14.4442 -110.875 98.669 -140.776 98.6709 -96.3773 GPRESSURE: 7971000 231.324 4.87085 -170.808 33.6654 -74.2859 28.7622 -97.1057 45.5961 -62.5033 PRESSAVG: 7971000 11.4852 0.792207 2.96846 0.792179 -2.1677 -11.1849 2.96853 -11.1849 -9.46175 GPRESSAVG: 7971000 11.2932 1.23097 2.32618 0.689616 -2.26169 -11.4363 3.43613 -11.463 -9.34502 TIMING: 7971000 CPU: 20983.8, 0.00337671/step Wall: 20983.8, 0.00337671/step, 1.90315 hours remaining, 210.578125 MB of memory in use. ENERGY: 7971000 623.4616 1861.1554 1844.3360 106.7625 -212671.7941 18051.5513 0.0000 0.0000 34418.4724 -155766.0548 297.9634 -190184.5273 -155675.6864 299.0268 -2.2289 31.5117 562298.2259 -0.0481 -0.1045 PRESSURE: 7972000 -76.5974 -90.0233 -73.9956 -90.0238 -110.769 -112.917 -73.9954 -112.915 189.309 GPRESSURE: 7972000 -47.8639 -43.2631 -43.6717 -79.7829 -40.7111 -145.533 -151.034 -135.151 184.158 PRESSAVG: 7972000 -2.49912 29.8319 36.1472 29.8319 1.41511 5.13386 36.1473 5.13386 0.695889 GPRESSAVG: 7972000 -2.48074 29.7403 36.4923 29.8114 1.71045 4.92744 36.1809 5.44942 0.465671 TIMING: 7972000 CPU: 20986.3, 0.00256333/step Wall: 20986.3, 0.00256333/step, 1.44401 hours remaining, 210.578125 MB of memory in use. ENERGY: 7972000 631.4380 1824.7335 1832.8081 111.3926 -212747.3025 18195.7400 0.0000 0.0000 34591.6763 -155559.5140 299.4628 -190151.1903 -155467.2323 299.6917 0.6475 31.8609 561891.9785 -0.1294 -0.1015 LDB: ============= START OF LOAD BALANCING ============== 20990.4 LDB: ============== END OF LOAD BALANCING =============== 20990.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20990.4 LDB: ============= START OF LOAD BALANCING ============== 20990.6 LDB: Largest compute 5796 load 0.024288 is 20.3% of average load 0.119865 LDB: Average compute 0.001358 is 1.1% of average load 0.119865 LDB: TIME 20990.6 LOAD: AVG 0.119865 MAX 0.16298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.375 MB LDB: TIME 20990.6 LOAD: AVG 0.119865 MAX 0.16298 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.469 MB LDB: TIME 20990.6 LOAD: AVG 0.119865 MAX 0.16298 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20990.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20990.6 PRESSURE: 7973000 81.4572 -53.4268 15.7166 -53.4268 -255.449 -15.5881 15.7157 -15.5872 199.232 GPRESSURE: 7973000 115.029 -24.6337 -21.9735 0.058682 -193.278 -1.11757 -28.2789 -57.6959 199.662 PRESSAVG: 7973000 -12.5181 -6.54475 17.5502 -6.54474 -16.5886 2.56631 17.5501 2.56635 34.9048 GPRESSAVG: 7973000 -12.4916 -6.52196 17.7383 -6.92341 -16.5818 2.92292 17.2712 2.60195 35.0406 TIMING: 7973000 CPU: 20988.9, 0.00258069/step Wall: 20988.9, 0.00258069/step, 1.45307 hours remaining, 210.031250 MB of memory in use. ENERGY: 7973000 649.3784 1893.2300 1821.4423 114.0627 -212917.7746 18217.6430 0.0000 0.0000 34561.2742 -155660.7439 299.1996 -190222.0182 -155566.9772 299.1862 8.4134 40.4709 561516.8868 1.9327 1.9890 PRESSURE: 7974000 -245.334 47.2588 -124.817 47.2591 -244.669 -46.7614 -124.817 -46.7601 -99.7057 GPRESSURE: 7974000 -177.943 38.1355 -109.316 -54.7977 -242.916 21.7203 -196.227 -117.508 -64.7522 PRESSAVG: 7974000 20.8509 8.18502 -7.69168 8.185 -7.86137 18.1859 -7.69167 18.1859 -12.8067 GPRESSAVG: 7974000 20.8254 7.94732 -7.71261 8.07046 -7.97322 17.5299 -7.46668 18.6639 -12.5941 TIMING: 7974000 CPU: 20991.5, 0.00256639/step Wall: 20991.5, 0.00256639/step, 1.4443 hours remaining, 210.031250 MB of memory in use. ENERGY: 7974000 651.0028 1872.9729 1838.0946 103.9944 -213108.4997 18097.5368 0.0000 0.0000 34722.6974 -155822.2009 300.5971 -190544.8982 -155723.4266 299.5305 -196.5694 -161.8705 562330.4649 0.0609 0.0860 PRESSURE: 7975000 -236.8 -213.479 111.292 -213.48 193.985 32.6893 111.292 32.6869 -248.985 GPRESSURE: 7975000 -182.424 -133.694 196.737 -168.749 167.309 62.2362 36.2071 65.0276 -180.969 PRESSAVG: 7975000 21.434 -23.9201 -1.91641 -23.9201 14.111 -16.5619 -1.91638 -16.5619 -23.984 GPRESSAVG: 7975000 21.308 -23.8571 -2.00782 -23.2924 14.3561 -15.6244 -1.72795 -16.9911 -24.0043 TIMING: 7975000 CPU: 20994.1, 0.00257453/step Wall: 20994.1, 0.00257453/step, 1.44817 hours remaining, 210.031250 MB of memory in use. ENERGY: 7975000 629.0253 1907.2631 1816.9221 106.6034 -212911.0017 18086.8522 0.0000 0.0000 34679.3151 -155685.0204 300.2215 -190364.3355 -155584.1920 299.1579 -97.2665 -65.3615 563515.4148 3.8536 3.8866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7975000 WRITING COORDINATES TO RESTART FILE AT STEP 7975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7976000 29.3722 -11.0786 34.6104 -11.0798 57.0187 48.0805 34.6115 48.0798 200.138 GPRESSURE: 7976000 86.1644 32.1246 67.63 -36.0118 102.202 79.9408 10.4045 65.4542 203.481 PRESSAVG: 7976000 -7.97111 -11.8774 -12.1526 -11.8774 -16.2818 19.0257 -12.1526 19.0257 29.2542 GPRESSAVG: 7976000 -7.51587 -12.5671 -12.4306 -11.9027 -16.3867 18.8073 -12.3028 19.1365 29.1856 TIMING: 7976000 CPU: 20996.7, 0.0026444/step Wall: 20996.7, 0.0026444/step, 1.48674 hours remaining, 210.031250 MB of memory in use. ENERGY: 7976000 646.5243 1916.8062 1860.3983 111.9227 -212850.3765 18357.0848 0.0000 0.0000 34550.4898 -155407.1503 299.1062 -189957.6401 -155317.3713 299.7291 95.5096 130.6157 562408.6710 1.6671 1.7610 LDB: ============= START OF LOAD BALANCING ============== 21000.7 LDB: ============== END OF LOAD BALANCING =============== 21000.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21000.7 LDB: ============= START OF LOAD BALANCING ============== 21001 LDB: Largest compute 5796 load 0.023214 is 19.4% of average load 0.119813 LDB: Average compute 0.001356 is 1.1% of average load 0.119813 LDB: TIME 21001 LOAD: AVG 0.119813 MAX 0.163761 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.52 MB LDB: TIME 21001 LOAD: AVG 0.119813 MAX 0.163761 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.523 MB LDB: TIME 21001 LOAD: AVG 0.119813 MAX 0.163761 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.523 MB LDB: ============== END OF LOAD BALANCING =============== 21001 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21001 PRESSURE: 7977000 110.016 152.645 -127.94 152.645 -286.851 84.1139 -127.94 84.1154 26.9596 GPRESSURE: 7977000 101.467 186.916 -75.295 135.912 -259.499 31.7981 -180.913 131.695 113.667 PRESSAVG: 7977000 -17.5967 6.56756 -1.58112 6.56755 -24.2852 9.76087 -1.58106 9.76086 24.9291 GPRESSAVG: 7977000 -17.9778 6.78533 -1.37247 6.6457 -24.2202 9.72491 -1.1823 9.68099 25.2286 TIMING: 7977000 CPU: 20999.3, 0.00258376/step Wall: 20999.3, 0.00258376/step, 1.45193 hours remaining, 209.554688 MB of memory in use. ENERGY: 7977000 636.5303 1851.6802 1845.8345 100.3008 -212826.4929 18142.5162 0.0000 0.0000 34757.1661 -155492.4647 300.8955 -190249.6308 -155400.2839 299.4755 -49.9585 -14.7883 562124.5863 -5.6509 -5.6565 PRESSURE: 7978000 -170.591 5.29685 47.8721 5.29734 271.863 56.7624 47.8715 56.7626 -126.325 GPRESSURE: 7978000 -122.071 54.8866 72.2809 65.5728 290.048 42.8082 46.0475 66.3718 -87.9873 PRESSAVG: 7978000 14.6603 26.8995 -10.9858 26.8995 12.3045 4.56987 -10.9858 4.56988 -10.4149 GPRESSAVG: 7978000 15.2253 26.8464 -10.9841 26.2966 12.4299 4.64154 -11.4384 4.70096 -10.7061 TIMING: 7978000 CPU: 21001.9, 0.00257545/step Wall: 21001.9, 0.00257545/step, 1.44654 hours remaining, 209.554688 MB of memory in use. ENERGY: 7978000 641.0287 1885.9768 1830.1289 101.9544 -212859.9037 18136.8933 0.0000 0.0000 34770.8536 -155493.0681 301.0140 -190263.9217 -155401.0025 300.1051 -8.3510 26.6631 562393.3747 5.5167 5.6497 PRESSURE: 7979000 -298.444 -75.0118 -43.7993 -75.0123 -4.65914 43.7662 -43.7985 43.7656 236.737 GPRESSURE: 7979000 -223.645 -46.338 -15.4012 -151.24 59.1642 -64.2044 -40.895 73.7631 188.567 PRESSAVG: 7979000 -7.78906 18.9131 -28.0658 18.9131 -0.413595 28.2468 -28.0658 28.2468 14.0776 GPRESSAVG: 7979000 -8.03666 19.641 -28.114 18.5476 -0.309207 27.8757 -27.908 28.0301 13.9063 TIMING: 7979000 CPU: 21004.4, 0.0025758/step Wall: 21004.4, 0.0025758/step, 1.44602 hours remaining, 209.554688 MB of memory in use. ENERGY: 7979000 614.6089 1901.3467 1851.2866 121.2120 -212755.8877 18028.6481 0.0000 0.0000 34323.5398 -155915.2457 297.1415 -190238.7855 -155817.1975 298.9990 -22.1221 8.0287 560843.0024 1.9583 1.8535 PRESSURE: 7980000 -187.881 83.7403 45.7131 83.7404 -471.208 -253.35 45.7126 -253.349 -135.599 GPRESSURE: 7980000 -134.042 -7.33579 106.015 135.628 -441.58 -263.974 12.8498 -209.277 -109.467 PRESSAVG: 7980000 -19.5949 14.5666 -26.2674 14.5666 -0.764687 -21.1078 -26.2673 -21.1079 29.3741 GPRESSAVG: 7980000 -19.1438 13.9315 -25.9066 14.7746 -0.978516 -20.6632 -26.1082 -21.1919 29.1967 TIMING: 7980000 CPU: 21007, 0.00257276/step Wall: 21007, 0.00257276/step, 1.4436 hours remaining, 209.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7980000 663.6523 1884.9812 1868.2778 106.2687 -212851.9738 17870.6706 0.0000 0.0000 34541.5239 -155916.5993 299.0286 -190458.1232 -155821.0602 298.9581 -264.8962 -228.3631 562591.7569 3.0048 3.0248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7980000 WRITING COORDINATES TO RESTART FILE AT STEP 7980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21011.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21011.1 LDB: =============== DONE WITH MIGRATION ================ 21011.1 LDB: ============= START OF LOAD BALANCING ============== 21011.3 LDB: Largest compute 5796 load 0.025191 is 21.0% of average load 0.119843 LDB: Average compute 0.001366 is 1.1% of average load 0.119843 LDB: TIME 21011.3 LOAD: AVG 0.119843 MAX 0.163393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 21011.3 LOAD: AVG 0.119843 MAX 0.163393 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 21011.3 LOAD: AVG 0.119843 MAX 0.163393 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 21011.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21011.3 PRESSURE: 7981000 -179.724 218.624 73.7805 218.622 42.0079 -55.4974 73.7802 -55.4981 127.306 GPRESSURE: 7981000 -77.1613 236.063 38.4542 191.08 24.1199 -87.0052 101.524 28.0635 137.295 PRESSAVG: 7981000 35.9151 16.6504 27.3647 16.6504 2.4112 -12.7518 27.3647 -12.7518 -39.6291 GPRESSAVG: 7981000 35.5987 16.7535 27.0494 16.5646 2.69213 -12.33 27.2959 -13.1119 -39.5009 TIMING: 7981000 CPU: 21009.6, 0.00261253/step Wall: 21009.6, 0.00261253/step, 1.46519 hours remaining, 210.632812 MB of memory in use. ENERGY: 7981000 640.1649 1934.2843 1849.1987 110.6492 -212932.6528 18098.0214 0.0000 0.0000 34637.2756 -155663.0588 299.8576 -190300.3344 -155571.0944 299.1242 -3.4699 28.0846 561183.4678 -0.4343 -0.4034 PRESSURE: 7982000 -115.119 92.2146 122.347 92.2147 41.4189 0.647415 122.346 0.647229 -137.787 GPRESSURE: 7982000 -96.9857 117.288 126.4 110.249 61.5103 8.35743 81.9224 0.798113 -83.4178 PRESSAVG: 7982000 -16.1457 12.1979 22.4367 12.1979 14.5085 -0.197557 22.4367 -0.19754 5.19229 GPRESSAVG: 7982000 -16.2799 12.3039 22.5544 12.7731 14.27 -0.545177 22.7643 0.250941 5.35378 TIMING: 7982000 CPU: 21012.2, 0.00256771/step Wall: 21012.2, 0.00256771/step, 1.43935 hours remaining, 210.632812 MB of memory in use. ENERGY: 7982000 606.4384 1833.0141 1860.2789 107.1497 -212452.2688 17906.1642 0.0000 0.0000 34614.6204 -155524.6031 299.6614 -190139.2235 -155436.5676 298.9205 -70.4957 -39.6311 563171.6980 1.1850 1.1146 PRESSURE: 7983000 -37.0537 8.45107 138.881 8.45046 -185.797 -32.9978 138.881 -32.997 -31.8246 GPRESSURE: 7983000 61.1196 8.34603 114.745 21.1371 -220.833 66.5186 202.419 -42.2601 3.21147 PRESSAVG: 7983000 13.9822 30.459 24.8375 30.459 8.71809 8.54776 24.8374 8.54777 -25.9239 GPRESSAVG: 7983000 13.9487 30.5569 24.7767 30.11 8.73295 8.36037 24.7605 8.63879 -26.0332 TIMING: 7983000 CPU: 21014.8, 0.00260007/step Wall: 21014.8, 0.00260007/step, 1.45676 hours remaining, 210.632812 MB of memory in use. ENERGY: 7983000 657.6450 1888.7460 1830.2653 116.0852 -212643.2386 18021.1326 0.0000 0.0000 34506.0514 -155623.3131 298.7215 -190129.3645 -155522.3221 299.3819 -84.8917 -52.1675 563593.2307 -1.0745 -1.1172 PRESSURE: 7984000 110.004 18.6896 -201.456 18.6907 46.3684 73.4628 -201.455 73.4622 39.1612 GPRESSURE: 7984000 189.336 83.2022 -125.39 15.6213 -3.19985 72.717 -193.82 69.4545 112.958 PRESSAVG: 7984000 16.8734 30.3532 -16.5518 30.3532 -26.0959 9.37998 -16.5518 9.37994 26.2006 GPRESSAVG: 7984000 17.0912 30.3335 -16.6747 30.3169 -26.0886 9.91722 -16.2619 8.95168 26.0008 TIMING: 7984000 CPU: 21017.4, 0.00256652/step Wall: 21017.4, 0.00256652/step, 1.43725 hours remaining, 210.632812 MB of memory in use. ENERGY: 7984000 666.4105 1902.4543 1862.1279 107.0224 -212974.9206 18188.1387 0.0000 0.0000 34578.0108 -155670.7560 299.3445 -190248.7668 -155581.4903 299.1774 65.1777 99.6982 561636.2517 5.6594 5.6678 LDB: ============= START OF LOAD BALANCING ============== 21021.4 LDB: ============== END OF LOAD BALANCING =============== 21021.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21021.4 LDB: ============= START OF LOAD BALANCING ============== 21021.6 LDB: Largest compute 5796 load 0.023844 is 19.9% of average load 0.119850 LDB: Average compute 0.001371 is 1.1% of average load 0.119850 LDB: TIME 21021.6 LOAD: AVG 0.11985 MAX 0.158595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.59 MB LDB: TIME 21021.6 LOAD: AVG 0.11985 MAX 0.158595 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 21021.6 LOAD: AVG 0.11985 MAX 0.158595 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: ============== END OF LOAD BALANCING =============== 21021.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21021.6 PRESSURE: 7985000 65.2501 0.301048 -107.11 0.300739 -190.744 -135.464 -107.111 -135.464 91.3849 GPRESSURE: 7985000 38.3795 34.1949 -90.6699 -49.5923 -149.071 -105.951 -59.7252 -240.647 164.884 PRESSAVG: 7985000 -13.7508 3.31515 -18.0613 3.31516 3.38585 -17.102 -18.0613 -17.102 10.8904 GPRESSAVG: 7985000 -13.9617 2.79213 -18.1527 3.51184 3.48887 -17.5617 -18.0857 -16.7263 11.0507 TIMING: 7985000 CPU: 21019.9, 0.00257666/step Wall: 21019.9, 0.00257666/step, 1.44221 hours remaining, 210.492188 MB of memory in use. ENERGY: 7985000 634.9517 1893.3814 1822.0987 110.5284 -213133.5353 18260.3691 0.0000 0.0000 34617.1779 -155795.0281 299.6836 -190412.2060 -155697.2095 299.1805 -11.3697 18.0644 563732.5496 0.1751 0.1926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7985000 WRITING COORDINATES TO RESTART FILE AT STEP 7985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7986000 68.1795 -29.8368 22.163 -29.837 257.049 -133.047 22.1634 -133.047 238.973 GPRESSURE: 7986000 132.462 -41.7671 -72.6045 -48.9312 253.194 -177.654 22.1506 -130.219 278.59 PRESSAVG: 7986000 -11.407 14.5143 18.08 14.5143 27.1037 3.37459 18.0801 3.37462 -18.2884 GPRESSAVG: 7986000 -11.3537 14.5207 18.2942 13.9814 27.2488 3.11241 17.779 3.77306 -18.3967 TIMING: 7986000 CPU: 21022.5, 0.00257978/step Wall: 21022.5, 0.00257978/step, 1.44324 hours remaining, 210.492188 MB of memory in use. ENERGY: 7986000 627.5189 1808.0913 1860.7907 102.0656 -213270.2700 18427.1347 0.0000 0.0000 34513.2643 -155931.4045 298.7840 -190444.6688 -155839.6181 298.9687 188.0671 221.4152 560261.5573 -0.8639 -0.8339 PRESSURE: 7987000 -50.9166 122.516 -13.0245 122.516 -98.3398 109.211 -13.0238 109.212 -53.8599 GPRESSURE: 7987000 -35.703 93.5617 -38.6315 177.453 -71.2835 159.599 21.9115 179.775 -0.327559 PRESSAVG: 7987000 -20.6536 -2.64181 -9.80866 -2.64185 -0.865087 -1.38661 -9.8086 -1.38661 17.9618 GPRESSAVG: 7987000 -20.6947 -2.75429 -9.92673 -2.40978 -1.22231 -0.899829 -9.46927 -1.58825 18.1552 TIMING: 7987000 CPU: 21025.1, 0.00256125/step Wall: 21025.1, 0.00256125/step, 1.43217 hours remaining, 210.492188 MB of memory in use. ENERGY: 7987000 644.2985 1894.5376 1835.0835 112.0089 -213094.7377 17956.7494 0.0000 0.0000 34519.0548 -156133.0049 298.8341 -190652.0597 -156047.6063 298.1725 -67.7054 -35.7713 561372.7092 -1.1856 -1.2539 PRESSURE: 7988000 -49.4562 -40.9765 1.94993 -40.9778 164.592 165.774 1.95106 165.773 -61.4931 GPRESSURE: 7988000 -10.9422 -23.7877 2.4235 -46.0738 194.793 149.317 -0.69493 159.381 -37.3859 PRESSAVG: 7988000 6.91652 -2.08612 -16.5592 -2.08618 3.46192 -21.8046 -16.5592 -21.8046 4.05099 GPRESSAVG: 7988000 6.69815 -1.80355 -16.4715 -2.19173 3.3153 -21.7001 -16.709 -21.6885 4.3552 TIMING: 7988000 CPU: 21027.6, 0.00256583/step Wall: 21027.6, 0.00256583/step, 1.43402 hours remaining, 210.492188 MB of memory in use. ENERGY: 7988000 615.1077 1846.0556 1860.1482 113.0545 -212818.3071 18164.5622 0.0000 0.0000 34441.0056 -155778.3733 298.1584 -190219.3788 -155680.5783 298.7709 17.8810 48.8216 564188.2538 4.8098 4.7896 LDB: ============= START OF LOAD BALANCING ============== 21031.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21031.7 LDB: =============== DONE WITH MIGRATION ================ 21031.7 LDB: ============= START OF LOAD BALANCING ============== 21031.9 LDB: Largest compute 5796 load 0.024298 is 20.3% of average load 0.119793 LDB: Average compute 0.001367 is 1.1% of average load 0.119793 LDB: TIME 21031.9 LOAD: AVG 0.119793 MAX 0.162694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.422 MB LDB: TIME 21031.9 LOAD: AVG 0.119793 MAX 0.162694 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.422 MB LDB: TIME 21031.9 LOAD: AVG 0.119793 MAX 0.162694 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.422 MB LDB: ============== END OF LOAD BALANCING =============== 21031.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21031.9 PRESSURE: 7989000 -22.8619 36.9116 -14.8079 36.9101 -11.7993 28.8363 -14.8087 28.8359 -110.497 GPRESSURE: 7989000 -9.84111 -3.29888 -12.95 64.9539 30.3219 -92.1583 -12.7998 141.726 -70.8936 PRESSAVG: 7989000 -36.0007 -25.2926 -7.44306 -25.2926 25.4924 9.36556 -7.4431 9.36556 27.8545 GPRESSAVG: 7989000 -35.7891 -25.1625 -7.58005 -25.2784 25.415 9.43615 -7.44712 9.20768 27.4666 TIMING: 7989000 CPU: 21030.2, 0.00258248/step Wall: 21030.2, 0.00258248/step, 1.4426 hours remaining, 210.421875 MB of memory in use. ENERGY: 7989000 648.1425 1865.5750 1829.4416 107.5192 -212667.0372 18069.9832 0.0000 0.0000 34566.1315 -155580.2441 299.2417 -190146.3757 -155482.4811 299.5041 -48.3859 -16.8043 563669.8255 5.7821 5.6975 PRESSURE: 7990000 -249.166 -68.5899 45.4746 -68.5894 -128.617 13.9868 45.4751 13.9864 -304.095 GPRESSURE: 7990000 -174.178 -29.7551 -47.8417 -177.971 -128.383 -29.7552 31.3809 70.2743 -296.527 PRESSAVG: 7990000 -3.57831 -23.006 38.2889 -23.006 23.2709 26.1249 38.2889 26.1249 -25.1846 GPRESSAVG: 7990000 -3.79345 -22.8601 38.4885 -22.9536 23.3973 25.8898 37.9877 26.1728 -25.1124 TIMING: 7990000 CPU: 21032.8, 0.00257339/step Wall: 21032.8, 0.00257339/step, 1.43681 hours remaining, 210.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7990000 620.8773 1820.7101 1830.8685 109.1538 -212285.0940 17699.7708 0.0000 0.0000 34402.8081 -155800.9053 297.8278 -190203.7134 -155709.0129 299.0552 -227.2926 -199.6963 562063.3003 -1.8307 -1.8362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7990000 WRITING COORDINATES TO RESTART FILE AT STEP 7990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7991000 50.0832 -92.6345 -103.988 -92.6351 -420.073 -49.8256 -103.988 -49.8256 31.8078 GPRESSURE: 7991000 91.6847 -122.708 -55.6409 -68.5365 -345.158 -54.498 -84.6935 -79.6731 13.3228 PRESSAVG: 7991000 7.0714 -13.2802 14.8606 -13.2802 -5.80214 12.1533 14.8607 12.1533 2.72499 GPRESSAVG: 7991000 7.30588 -13.2621 14.2534 -12.8508 -5.8141 12.4834 15.1751 12.0845 2.72688 TIMING: 7991000 CPU: 21035.5, 0.00269536/step Wall: 21035.5, 0.00269536/step, 1.50416 hours remaining, 210.625000 MB of memory in use. ENERGY: 7991000 675.2292 1856.6461 1834.5615 109.9227 -212851.2617 18064.0701 0.0000 0.0000 34588.7660 -155722.0660 299.4376 -190310.8320 -155634.1669 298.9649 -112.7272 -80.0500 563060.2664 1.3314 1.4062 PRESSURE: 7992000 -349.639 -31.7172 79.597 -31.7176 -235.991 -9.99438 79.5951 -9.99549 73.5081 GPRESSURE: 7992000 -262.528 44.3997 89.9869 -60.3881 -245.508 50.2572 117.947 -53.2001 108.868 PRESSAVG: 7992000 -24.5933 36.6731 -16.6892 36.6731 3.7501 -3.45544 -16.6892 -3.4555 21.6516 GPRESSAVG: 7992000 -24.9095 36.5445 -16.3281 36.1535 3.66027 -3.6477 -16.8552 -3.63955 21.88 TIMING: 7992000 CPU: 21038.1, 0.00256262/step Wall: 21038.1, 0.00256262/step, 1.42937 hours remaining, 210.625000 MB of memory in use. ENERGY: 7992000 664.5286 1880.3818 1853.0810 125.8984 -212773.5974 18054.9659 0.0000 0.0000 34580.2422 -155614.4995 299.3638 -190194.7417 -155520.0586 299.6303 -170.7075 -133.0561 561792.1959 0.2694 0.2103 LDB: ============= START OF LOAD BALANCING ============== 21042.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21042.1 LDB: =============== DONE WITH MIGRATION ================ 21042.1 LDB: ============= START OF LOAD BALANCING ============== 21042.3 LDB: Largest compute 5796 load 0.023927 is 20.0% of average load 0.119848 LDB: Average compute 0.001361 is 1.1% of average load 0.119848 LDB: TIME 21042.3 LOAD: AVG 0.119848 MAX 0.162757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.125 MB LDB: TIME 21042.3 LOAD: AVG 0.119848 MAX 0.162757 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: TIME 21042.3 LOAD: AVG 0.119848 MAX 0.162757 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21042.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21042.3 PRESSURE: 7993000 -64.9291 -95.171 -60.0423 -95.171 -63.1053 26.9633 -60.042 26.963 69.6515 GPRESSURE: 7993000 -75.0743 -142.587 -80.3512 -117.331 24.2628 -46.6079 -72.196 31.2205 93.4999 PRESSAVG: 7993000 -18.3537 11.6676 9.27929 11.6676 -1.49834 29.4075 9.27925 29.4075 -4.55476 GPRESSAVG: 7993000 -18.1557 11.1401 9.33063 11.9197 -1.48721 29.3702 9.22243 29.7457 -4.74114 TIMING: 7993000 CPU: 21040.6, 0.00257579/step Wall: 21040.6, 0.00257579/step, 1.436 hours remaining, 211.789062 MB of memory in use. ENERGY: 7993000 656.4472 1870.7785 1829.5130 109.9596 -212640.8391 18092.1090 0.0000 0.0000 34633.0874 -155448.9443 299.8213 -190082.0318 -155357.3370 299.5121 -19.4610 14.2295 562189.1300 -8.1356 -8.1280 PRESSURE: 7994000 128.943 -114.084 148.756 -114.083 -31.1048 82.087 148.757 82.0881 278.796 GPRESSURE: 7994000 113.232 -115.243 103.623 -131.97 40.7978 129.816 197.033 99.29 317.974 PRESSAVG: 7994000 26.8314 -1.63344 15.0091 -1.63349 -25.5683 11.7878 15.0091 11.7878 2.90144 GPRESSAVG: 7994000 26.8618 -0.96435 14.9685 -2.08016 -25.5278 12.0765 15.0034 11.8025 2.89473 TIMING: 7994000 CPU: 21043.2, 0.00257073/step Wall: 21043.2, 0.00257073/step, 1.43247 hours remaining, 211.992188 MB of memory in use. ENERGY: 7994000 639.6321 1857.0981 1835.3925 107.5030 -212669.3751 18336.8493 0.0000 0.0000 34528.4825 -155364.4174 298.9157 -189892.9000 -155272.2325 300.1645 125.5449 157.3345 562896.6855 1.3882 1.4096 PRESSURE: 7995000 368.121 -44.6012 -65.1223 -44.6023 2.98162 33.7423 -65.1233 33.7441 64.5766 GPRESSURE: 7995000 380.176 -49.0185 -149.122 139.305 28.0261 -28.6463 5.40814 103.954 128.245 PRESSAVG: 7995000 30.8533 -0.0652672 -25.9918 -0.0652919 -28.7867 21.1715 -25.9918 21.1714 3.55819 GPRESSAVG: 7995000 30.7878 -0.121882 -25.9119 0.253081 -28.7881 21.0276 -25.5921 20.8156 3.57453 TIMING: 7995000 CPU: 21045.8, 0.00256784/step Wall: 21045.8, 0.00256784/step, 1.43014 hours remaining, 211.992188 MB of memory in use. ENERGY: 7995000 619.7048 1938.9101 1828.3499 105.3129 -213112.1835 18454.7889 0.0000 0.0000 34725.6566 -155439.4604 300.6227 -190165.1170 -155347.5442 299.9138 145.2264 178.8158 560955.4300 1.8749 1.8581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7995000 WRITING COORDINATES TO RESTART FILE AT STEP 7995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7996000 -217.05 29.3903 -135.671 29.3895 40.7059 -68.3388 -135.671 -68.34 -174.155 GPRESSURE: 7996000 -220.765 0.0684909 -120.032 70.468 68.2376 -73.9838 -189.296 -55.8011 -100.358 PRESSAVG: 7996000 -16.5105 30.9574 -12.2869 30.9574 11.1203 3.53432 -12.2868 3.53435 1.31602 GPRESSAVG: 7996000 -16.511 30.7318 -12.4874 31.1396 11.2096 3.63478 -12.3063 3.86496 1.05915 TIMING: 7996000 CPU: 21048.4, 0.00260088/step Wall: 21048.4, 0.00260088/step, 1.44782 hours remaining, 211.992188 MB of memory in use. ENERGY: 7996000 639.0427 1879.5017 1850.7191 120.0338 -213029.8711 18120.5155 0.0000 0.0000 34607.8300 -155812.2282 299.6026 -190420.0582 -155714.3830 298.9769 -116.8330 -84.2952 561572.5118 -1.3581 -1.4141 LDB: ============= START OF LOAD BALANCING ============== 21052.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21052.4 LDB: =============== DONE WITH MIGRATION ================ 21052.4 LDB: ============= START OF LOAD BALANCING ============== 21052.6 LDB: Largest compute 5796 load 0.023655 is 19.7% of average load 0.119979 LDB: Average compute 0.001365 is 1.1% of average load 0.119979 LDB: TIME 21052.7 LOAD: AVG 0.119979 MAX 0.160294 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.074 MB LDB: TIME 21052.7 LOAD: AVG 0.119979 MAX 0.160294 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 21052.7 LOAD: AVG 0.119979 MAX 0.160294 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: ============== END OF LOAD BALANCING =============== 21052.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21052.7 PRESSURE: 7997000 98.162 -74.0426 41.9904 -74.0438 -268.214 2.83144 41.9917 2.83167 -29.7503 GPRESSURE: 7997000 93.3436 -39.9333 110.661 0.317906 -209.104 33.4983 166.221 -40.3493 19.6119 PRESSAVG: 7997000 8.33578 12.2176 -3.38753 12.2177 17.4548 -25.453 -3.38752 -25.453 -19.4448 GPRESSAVG: 7997000 8.33269 12.3607 -3.1171 11.7825 17.511 -25.8073 -3.67307 -24.8002 -19.5294 TIMING: 7997000 CPU: 21050.9, 0.00257478/step Wall: 21050.9, 0.00257478/step, 1.43258 hours remaining, 209.863281 MB of memory in use. ENERGY: 7997000 647.3940 1947.2040 1852.0563 106.3093 -212647.7152 17892.3420 0.0000 0.0000 34495.3682 -155707.0415 298.6291 -190202.4097 -155615.4164 299.7376 -66.6006 -32.0494 560662.7280 2.1153 2.1048 PRESSURE: 7998000 15.6136 -132.682 -3.12228 -132.682 -251.665 67.2479 -3.12354 67.2488 -209.792 GPRESSURE: 7998000 42.9138 -90.2512 51.2783 -171.529 -189.565 -44.6132 -9.8178 85.0279 -174.951 PRESSAVG: 7998000 8.6247 27.147 -2.8489 27.147 11.3287 6.98967 -2.84892 6.98966 -27.6406 GPRESSAVG: 7998000 8.75474 27.3965 -2.69057 27.3482 11.4903 7.98084 -3.02963 6.44518 -27.6977 TIMING: 7998000 CPU: 21053.5, 0.00256384/step Wall: 21053.5, 0.00256384/step, 1.42578 hours remaining, 209.863281 MB of memory in use. ENERGY: 7998000 609.4228 1856.0582 1861.6818 121.1448 -212850.6630 17875.1646 0.0000 0.0000 34572.0017 -155955.1891 299.2925 -190527.1907 -155859.6992 299.1684 -148.6147 -107.2008 561556.9222 -2.5624 -2.4842 PRESSURE: 7999000 147.223 52.6382 -123.321 52.6377 -326.829 -115.854 -123.321 -115.855 -243.165 GPRESSURE: 7999000 187.294 -8.08825 -154.771 64.6623 -282.559 -160.757 -93.1224 -34.1588 -229.636 PRESSAVG: 7999000 -15.0725 -14.9483 17.13 -14.9483 7.40733 15.0126 17.13 15.0126 5.5201 GPRESSAVG: 7999000 -15.3397 -15.2275 16.8315 -14.6909 7.39299 14.7359 17.5147 14.9558 5.66109 TIMING: 7999000 CPU: 21056.1, 0.0025642/step Wall: 21056.1, 0.0025642/step, 1.42527 hours remaining, 209.863281 MB of memory in use. ENERGY: 7999000 638.2355 1859.9389 1861.7009 97.3266 -212966.1020 18031.4424 0.0000 0.0000 34549.4263 -155928.0313 299.0970 -190477.4577 -155827.2961 299.0332 -140.9237 -108.3003 562748.2036 -0.7150 -0.7619 PRESSURE: 8000000 -55.6732 36.7887 -44.2087 36.7882 -267.27 40.058 -44.2079 40.0597 64.4025 GPRESSURE: 8000000 32.3426 -74.0613 45.6345 70.6655 -236.508 78.8753 -37.9577 -42.2913 58.6928 PRESSAVG: 8000000 25.4165 6.72719 -15.6297 6.72719 -8.69071 -16.2781 -15.6297 -16.2781 -11.2703 GPRESSAVG: 8000000 25.5241 6.91947 -15.3781 6.66051 -8.52211 -16.4437 -15.1966 -15.9385 -11.4863 TIMING: 8000000 CPU: 21058.6, 0.00256999/step Wall: 21058.6, 0.00256999/step, 1.42777 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000000 666.2106 1887.0563 1852.2547 107.2672 -213064.0541 18083.1231 0.0000 0.0000 34742.7792 -155725.3629 300.7709 -190468.1421 -155632.8478 299.2560 -86.1803 -48.4910 560533.3544 1.8185 1.8386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8000000 WRITING COORDINATES TO RESTART FILE AT STEP 8000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21062.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21062.7 LDB: =============== DONE WITH MIGRATION ================ 21062.7 LDB: ============= START OF LOAD BALANCING ============== 21062.9 LDB: Largest compute 5796 load 0.024182 is 20.2% of average load 0.119801 LDB: Average compute 0.001361 is 1.1% of average load 0.119801 LDB: TIME 21062.9 LOAD: AVG 0.119801 MAX 0.162152 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 21062.9 LOAD: AVG 0.119801 MAX 0.162152 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: TIME 21062.9 LOAD: AVG 0.119801 MAX 0.162152 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21062.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21063 PRESSURE: 8001000 -66.6361 -68.0738 50.3632 -68.0745 207.97 -54.8726 50.3625 -54.8739 420.293 GPRESSURE: 8001000 -12.2201 -137.59 -64.0403 47.9832 249.433 -151.546 85.5766 -85.1314 418.986 PRESSAVG: 8001000 3.32158 1.76432 6.40099 1.76434 -22.6123 -2.7562 6.40094 -2.75618 23.6964 GPRESSAVG: 8001000 3.53839 1.6764 6.33456 1.99332 -22.8679 -3.13664 5.87736 -2.62333 23.6723 TIMING: 8001000 CPU: 21061.2, 0.00259535/step Wall: 21061.2, 0.00259535/step, 1.44114 hours remaining, 209.863281 MB of memory in use. ENERGY: 8001000 601.7843 1850.2235 1838.5430 107.5803 -213117.7305 18385.0903 0.0000 0.0000 34598.9965 -155735.5126 299.5262 -190334.5091 -155645.2387 299.2161 187.2090 218.7327 560711.0695 1.4685 1.4476 PRESSURE: 8002000 -127.783 5.80012 88.4188 5.79994 -33.6091 -124.146 88.4184 -124.146 -171.353 GPRESSURE: 8002000 -96.3443 11.6694 107.845 -57.9998 -0.377001 -181.622 79.0971 -109.414 -135.153 PRESSAVG: 8002000 -15.7301 -14.1009 0.0904165 -14.101 -1.29828 -17.3693 0.0904063 -17.3693 24.8008 GPRESSAVG: 8002000 -15.7152 -13.8535 0.320731 -14.4027 -1.09731 -16.6969 -0.00696208 -17.3408 24.9496 TIMING: 8002000 CPU: 21063.8, 0.00256848/step Wall: 21063.8, 0.00256848/step, 1.4255 hours remaining, 209.863281 MB of memory in use. ENERGY: 8002000 669.3470 1891.1635 1833.7793 108.7863 -212940.6399 18125.7002 0.0000 0.0000 34492.1714 -155819.6922 298.6014 -190311.8636 -155719.1482 298.5640 -110.9153 -77.2915 562768.2607 2.5908 2.7124 PRESSURE: 8003000 153.811 -30.5821 134.44 -30.5824 -191.898 -45.9793 134.44 -45.9806 208.874 GPRESSURE: 8003000 201.384 -96.3222 177.498 -72.5832 -128.205 -13.4611 139.152 -19.7077 212.372 PRESSAVG: 8003000 14.4974 -24.4853 33.5734 -24.4853 -21.8935 23.7396 33.5734 23.7396 10.7354 GPRESSAVG: 8003000 14.4992 -24.745 33.7868 -24.5 -22.0062 23.6736 33.3671 23.3633 10.8631 TIMING: 8003000 CPU: 21066.4, 0.00256815/step Wall: 21066.4, 0.00256815/step, 1.42461 hours remaining, 209.863281 MB of memory in use. ENERGY: 8003000 673.2043 1870.5841 1806.6699 105.6891 -213114.2082 18486.2986 0.0000 0.0000 34567.9867 -155603.7755 299.2577 -190171.7622 -155510.5495 299.1492 56.9289 95.1836 562141.3592 1.1131 1.1187 PRESSURE: 8004000 15.7372 209.991 154.147 209.992 -6.41616 -114.097 154.147 -114.097 54.868 GPRESSURE: 8004000 45.0186 249.817 163.516 208.455 35.9819 -62.7055 149.423 -196.493 85.6336 PRESSAVG: 8004000 -0.391434 -21.3126 12.3251 -21.3126 -24.3682 15.0175 12.3251 15.0175 22.3376 GPRESSAVG: 8004000 -0.323267 -21.7821 12.1095 -21.0699 -24.3834 14.7072 12.8584 15.116 22.298 TIMING: 8004000 CPU: 21068.9, 0.00256328/step Wall: 21068.9, 0.00256328/step, 1.42119 hours remaining, 209.863281 MB of memory in use. ENERGY: 8004000 653.5954 1919.2008 1821.3836 127.9336 -212544.9051 17940.6790 0.0000 0.0000 34429.4676 -155652.6451 298.0585 -190082.1127 -155554.1827 299.5981 21.3963 55.5447 560829.4159 -0.8073 -0.8029 LDB: ============= START OF LOAD BALANCING ============== 21073 LDB: ============== END OF LOAD BALANCING =============== 21073 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21073 LDB: ============= START OF LOAD BALANCING ============== 21073.2 LDB: Largest compute 5796 load 0.025433 is 21.2% of average load 0.119866 LDB: Average compute 0.001364 is 1.1% of average load 0.119866 LDB: TIME 21073.2 LOAD: AVG 0.119866 MAX 0.160562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 21073.2 LOAD: AVG 0.119866 MAX 0.160562 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: TIME 21073.2 LOAD: AVG 0.119866 MAX 0.160562 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: ============== END OF LOAD BALANCING =============== 21073.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21073.2 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8005000 WRITING COORDINATES TO RESTART FILE AT STEP 8005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8005000 202.741 9.32889 114.106 9.32877 -225.361 -18.9747 114.106 -18.9742 -161.154 GPRESSURE: 8005000 254.964 -4.16259 94.0753 24.284 -203.393 -30.47 92.3468 9.45827 -136.502 PRESSAVG: 8005000 45.2749 3.13111 3.79503 3.13112 -44.7761 30.9359 3.79498 30.9359 9.17331 GPRESSAVG: 8005000 45.5581 3.54497 3.39959 2.48264 -44.9215 30.7601 3.41059 30.9885 9.37127 TIMING: 8005000 CPU: 21071.7, 0.00271339/step Wall: 21071.7, 0.00271339/step, 1.50367 hours remaining, 210.636719 MB of memory in use. ENERGY: 8005000 668.9771 1891.1198 1815.9230 111.2358 -212832.6352 18223.2852 0.0000 0.0000 34641.8643 -155480.2299 299.8973 -190122.0942 -155389.1568 299.7345 -61.2579 -28.3104 561894.4041 3.2240 3.3360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8005000 PRESSURE: 8006000 -41.8675 -113.624 -36.4418 -113.624 -151.048 -22.3377 -36.4413 -22.3385 -188.75 GPRESSURE: 8006000 13.6649 -56.1991 -50.5618 -59.8462 -186.587 -75.8556 -78.1936 -12.3927 -103.835 PRESSAVG: 8006000 27.189 32.723 13.2365 32.723 -13.2177 21.2371 13.2365 21.2371 -26.0411 GPRESSAVG: 8006000 27.1756 32.7433 13.9108 32.8124 -12.8935 21.3186 13.0895 21.3833 -26.3755 TIMING: 8006000 CPU: 21074.2, 0.00256987/step Wall: 21074.2, 0.00256987/step, 1.42342 hours remaining, 210.636719 MB of memory in use. ENERGY: 8006000 656.8801 1891.7560 1842.1456 106.2531 -212588.1088 18161.4059 0.0000 0.0000 34537.7814 -155391.8867 298.9962 -189929.6681 -155297.8191 299.7534 -127.2218 -92.2525 564095.8685 -4.0233 -4.0311 PRESSURE: 8007000 -42.2113 -47.1361 43.7463 -47.1356 24.3369 -102.563 43.7455 -102.564 -116.41 GPRESSURE: 8007000 77.3292 -21.2321 73.1052 -103.701 36.5819 -84.0222 -41.9871 -97.5006 -158.028 PRESSAVG: 8007000 22.6148 -14.5092 -12.5372 -14.5092 -10.6578 19.0585 -12.5372 19.0586 -1.58131 GPRESSAVG: 8007000 22.3896 -14.9329 -13.0757 -14.4412 -10.5918 19.0584 -12.2242 18.8926 -1.51624 TIMING: 8007000 CPU: 21076.8, 0.00257198/step Wall: 21076.8, 0.00257198/step, 1.42388 hours remaining, 210.636719 MB of memory in use. ENERGY: 8007000 631.4961 1906.7578 1816.7775 107.9166 -212657.0842 17908.3861 0.0000 0.0000 34823.1983 -155462.5518 301.4671 -190285.7501 -155364.7287 300.5624 -44.7614 -14.7056 561178.1904 3.4586 3.4272 PRESSURE: 8008000 -117.076 -99.8425 36.5024 -99.8427 -225.222 37.8747 36.5024 37.8737 -88.7361 GPRESSURE: 8008000 -89.649 -109.541 -8.38735 -88.4393 -168.237 51.5949 78.8015 -25.2742 -79.5437 PRESSAVG: 8008000 6.71006 4.86268 9.53119 4.86269 -16.3572 16.0259 9.53122 16.0259 3.87126 GPRESSAVG: 8008000 6.69672 4.65116 10.0297 5.43723 -16.2762 15.9063 9.26435 16.1628 3.91663 TIMING: 8008000 CPU: 21079.4, 0.00257007/step Wall: 21079.4, 0.00257007/step, 1.4221 hours remaining, 210.636719 MB of memory in use. ENERGY: 8008000 645.0343 1956.3257 1822.4688 107.2289 -212571.8155 17983.0305 0.0000 0.0000 34675.2850 -155382.4423 300.1866 -190057.7273 -155287.1462 300.8543 -143.6781 -112.4765 564129.6118 -1.9253 -1.8876 LDB: ============= START OF LOAD BALANCING ============== 21083.4 LDB: ============== END OF LOAD BALANCING =============== 21083.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21083.4 LDB: ============= START OF LOAD BALANCING ============== 21083.6 LDB: Largest compute 5796 load 0.024807 is 20.7% of average load 0.119782 LDB: Average compute 0.001367 is 1.1% of average load 0.119782 LDB: TIME 21083.6 LOAD: AVG 0.119782 MAX 0.160591 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 21083.6 LOAD: AVG 0.119782 MAX 0.160591 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 21083.6 LOAD: AVG 0.119782 MAX 0.160591 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21083.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21083.7 PRESSURE: 8009000 -9.84306 186.693 197.738 186.693 -40.0966 98.1233 197.739 98.1228 -36.1784 GPRESSURE: 8009000 40.7777 251.051 186.274 157.997 -26.5209 33.4551 153.964 53.6839 20.2894 PRESSAVG: 8009000 15.9752 -10.9994 8.43357 -10.9993 32.9597 -10.0134 8.43358 -10.0133 -35.3309 GPRESSAVG: 8009000 15.9152 -10.8498 8.16603 -11.1384 32.9996 -9.88551 8.45288 -10.1262 -35.2164 TIMING: 8009000 CPU: 21081.9, 0.00258323/step Wall: 21081.9, 0.00258323/step, 1.42867 hours remaining, 211.390625 MB of memory in use. ENERGY: 8009000 653.3037 1955.7948 1853.7807 109.1601 -212837.1358 18062.7562 0.0000 0.0000 34715.6110 -155486.7293 300.5357 -190202.3402 -155391.3443 299.8898 -28.7060 11.5154 561605.7590 4.5347 4.5662 PRESSURE: 8010000 -101.21 -2.17799 -51.1713 -2.17824 148.559 53.6773 -51.1714 53.6767 76.5907 GPRESSURE: 8010000 -94.1814 25.5398 -56.9977 -40.0117 178.766 21.4901 -85.6058 70.3367 133.129 PRESSAVG: 8010000 6.37414 -8.92936 0.731036 -8.92936 8.38837 -20.79 0.731002 -20.79 -16.6408 GPRESSAVG: 8010000 6.45917 -8.74621 0.473985 -8.80251 8.23672 -21.269 0.844727 -20.5701 -16.791 TIMING: 8010000 CPU: 21084.5, 0.00256711/step Wall: 21084.5, 0.00256711/step, 1.41904 hours remaining, 211.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8010000 637.9698 1857.6625 1857.0174 101.4207 -212504.3407 18152.3838 0.0000 0.0000 34410.0047 -155487.8818 297.8901 -189897.8865 -155396.7247 299.6394 41.3132 72.5713 564231.0974 -0.6261 -0.6984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8010000 WRITING COORDINATES TO RESTART FILE AT STEP 8010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8011000 32.5285 -121.612 23.1367 -121.612 16.3762 -158.858 23.1369 -158.857 -203.017 GPRESSURE: 8011000 57.4341 -135.647 -32.23 -88.7592 77.2242 -179.512 125.424 -87.4536 -182.113 PRESSAVG: 8011000 -24.7989 22.4323 -5.77415 22.4323 8.65929 25.4729 -5.77418 25.4729 17.2533 GPRESSAVG: 8011000 -24.7738 21.7706 -5.56971 22.5282 8.6534 25.4454 -5.73183 25.5789 17.2887 TIMING: 8011000 CPU: 21087.1, 0.00260802/step Wall: 21087.1, 0.00260802/step, 1.44093 hours remaining, 211.390625 MB of memory in use. ENERGY: 8011000 650.3214 1861.8015 1834.7095 104.4245 -212817.5229 18231.6405 0.0000 0.0000 34517.9885 -155616.6369 298.8249 -190134.6255 -155527.0287 299.6003 -51.3709 -15.8184 564011.8896 0.3712 0.3894 PRESSURE: 8012000 -82.9117 -3.08341 234.588 -3.08482 -237.58 9.05927 234.589 9.05894 -181.875 GPRESSURE: 8012000 -69.3471 -73.1102 208.003 2.88796 -163.582 -7.50781 250.77 -12.3303 -163.326 PRESSAVG: 8012000 8.25894 12.6971 -1.40967 12.6971 -19.7032 -1.14917 -1.40971 -1.14916 5.06129 GPRESSAVG: 8012000 7.95566 13.0332 -1.75627 12.4308 -19.5827 -0.916344 -1.54328 -1.62044 5.13324 TIMING: 8012000 CPU: 21089.7, 0.00256623/step Wall: 21089.7, 0.00256623/step, 1.41713 hours remaining, 211.390625 MB of memory in use. ENERGY: 8012000 667.9722 1885.5057 1861.5115 118.0511 -212720.5642 17946.3806 0.0000 0.0000 34864.3155 -155376.8277 301.8231 -190241.1431 -155279.8070 299.2456 -167.4555 -132.0850 562448.6059 -2.1276 -2.1646 LDB: ============= START OF LOAD BALANCING ============== 21093.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21093.7 LDB: =============== DONE WITH MIGRATION ================ 21093.7 LDB: ============= START OF LOAD BALANCING ============== 21094 LDB: Largest compute 5795 load 0.024490 is 20.4% of average load 0.119827 LDB: Average compute 0.001365 is 1.1% of average load 0.119827 LDB: TIME 21094 LOAD: AVG 0.119827 MAX 0.159607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.691 MB LDB: TIME 21094 LOAD: AVG 0.119827 MAX 0.159607 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.695 MB LDB: TIME 21094 LOAD: AVG 0.119827 MAX 0.159607 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.695 MB LDB: ============== END OF LOAD BALANCING =============== 21094 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21094 PRESSURE: 8013000 16.7797 11.2969 -40.7877 11.2981 -189.81 40.8151 -40.7876 40.817 -145.916 GPRESSURE: 8013000 2.64324 -1.94373 -139.011 19.3208 -140.047 107.475 53.2358 -45.2472 -94.4718 PRESSAVG: 8013000 -41.4373 9.75255 -31.2071 9.75257 16.869 13.5814 -31.207 13.5815 7.21532 GPRESSAVG: 8013000 -41.4658 9.65002 -30.5862 9.79894 17.0503 13.5567 -31.1115 13.9527 7.001 TIMING: 8013000 CPU: 21092.3, 0.0025698/step Wall: 21092.3, 0.0025698/step, 1.41839 hours remaining, 210.757812 MB of memory in use. ENERGY: 8013000 659.4626 1918.6523 1838.6834 117.8026 -212751.0333 18077.8750 0.0000 0.0000 34695.1106 -155443.4467 300.3582 -190138.5573 -155352.6647 300.2639 -106.3156 -77.2918 564116.7877 -5.7843 -5.8048 PRESSURE: 8014000 204.883 98.1702 110.753 98.1722 37.7647 23.7226 110.754 23.7216 263.472 GPRESSURE: 8014000 210.052 141.474 91.8954 72.0459 83.1048 75.3723 153.203 -36.687 304.529 PRESSAVG: 8014000 -18.1601 -0.546484 -33.4728 -0.546469 1.62538 -2.18336 -33.4728 -2.18341 29.7605 GPRESSAVG: 8014000 -18.2998 -0.999346 -33.9766 -0.670078 1.3054 -2.22216 -33.6508 -2.25127 29.8009 TIMING: 8014000 CPU: 21094.8, 0.00256133/step Wall: 21094.8, 0.00256133/step, 1.413 hours remaining, 210.757812 MB of memory in use. ENERGY: 8014000 600.2286 1947.5631 1821.2050 111.1380 -213361.4979 18563.8433 0.0000 0.0000 34652.6555 -155664.8645 299.9907 -190317.5199 -155574.5137 300.5456 168.7066 199.2285 563114.4392 4.4086 4.2688 PRESSURE: 8015000 4.48437 155.865 5.76315 155.865 35.58 194.229 5.7634 194.228 108.433 GPRESSURE: 8015000 126.053 155.989 74.3895 71.8335 40.9986 135.852 -54.7051 255.676 89.6636 PRESSAVG: 8015000 -2.40157 6.58575 8.79287 6.58577 8.71892 27.7186 8.79287 27.7186 -12.1694 GPRESSAVG: 8015000 -2.11747 6.9387 9.49135 6.59051 8.72993 27.5809 8.67564 28.0435 -12.3026 TIMING: 8015000 CPU: 21097.4, 0.00256077/step Wall: 21097.4, 0.00256077/step, 1.41198 hours remaining, 210.757812 MB of memory in use. ENERGY: 8015000 660.7942 1919.2940 1827.1125 105.1785 -212956.4809 18384.2972 0.0000 0.0000 34451.1906 -155608.6139 298.2466 -190059.8045 -155517.0857 299.2781 49.4992 85.5716 564103.2499 -1.9507 -1.8967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8015000 WRITING COORDINATES TO RESTART FILE AT STEP 8015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8016000 8.98693 -75.1019 -19.1237 -75.102 44.6949 -21.3853 -19.124 -21.3859 -1.2555 GPRESSURE: 8016000 52.7217 -154.777 46.4664 -7.44772 76.91 -14.0377 -110.361 83.9071 38.6829 PRESSAVG: 8016000 -11.644 20.1223 -38.8971 20.1223 -10.8375 -6.19007 -38.8971 -6.19005 9.40615 GPRESSAVG: 8016000 -11.9124 20.1769 -39.1313 19.7017 -10.9247 -6.31089 -38.7942 -6.38272 9.71676 TIMING: 8016000 CPU: 21100, 0.00258473/step Wall: 21100, 0.00258473/step, 1.42447 hours remaining, 210.757812 MB of memory in use. ENERGY: 8016000 646.6913 1899.8954 1831.1826 112.2125 -213194.4214 18163.1614 0.0000 0.0000 34781.6280 -155759.6501 301.1072 -190541.2781 -155659.3983 298.9169 17.4754 56.1049 562299.0774 -4.3584 -4.3735 LDB: ============= START OF LOAD BALANCING ============== 21104 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21104 LDB: =============== DONE WITH MIGRATION ================ 21104 LDB: ============= START OF LOAD BALANCING ============== 21104.2 LDB: Largest compute 5795 load 0.024739 is 20.6% of average load 0.119843 LDB: Average compute 0.001365 is 1.1% of average load 0.119843 LDB: TIME 21104.2 LOAD: AVG 0.119843 MAX 0.159772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 21104.2 LOAD: AVG 0.119843 MAX 0.159772 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: TIME 21104.2 LOAD: AVG 0.119843 MAX 0.159772 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: ============== END OF LOAD BALANCING =============== 21104.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21104.3 PRESSURE: 8017000 -132.414 -55.4271 32.4695 -55.4276 111.034 -14.806 32.4695 -14.8067 62.9961 GPRESSURE: 8017000 -36.2847 -73.7335 56.7766 -59.9545 49.3423 -61.9009 40.0472 48.0657 131.669 PRESSAVG: 8017000 0.954821 0.118861 -8.11645 0.11882 18.836 -3.19912 -8.11646 -3.1991 14.6881 GPRESSAVG: 8017000 0.877702 0.378726 -8.71521 -0.220215 19.1652 -2.59731 -7.75069 -3.19617 14.4694 TIMING: 8017000 CPU: 21102.5, 0.00257195/step Wall: 21102.5, 0.00257195/step, 1.41671 hours remaining, 210.562500 MB of memory in use. ENERGY: 8017000 619.9975 1932.1552 1812.3405 108.2077 -212869.6450 18105.6167 0.0000 0.0000 34542.7729 -155748.5545 299.0394 -190291.3274 -155653.7827 299.2842 13.8720 48.2424 561964.5951 11.4930 11.5041 PRESSURE: 8018000 233.907 -26.1566 -65.2437 -26.1571 78.8641 -134.341 -65.243 -134.34 60.7229 GPRESSURE: 8018000 287.049 -87.5078 58.7771 39.702 98.0066 -159.072 -136.152 -139.61 91.2656 PRESSAVG: 8018000 28.6297 -2.44899 2.60402 -2.44898 -1.83148 -6.82577 2.60404 -6.8258 -6.17161 GPRESSAVG: 8018000 28.6618 -2.48471 3.18079 -1.66325 -2.19076 -6.89348 1.94542 -6.81954 -6.11038 TIMING: 8018000 CPU: 21105.1, 0.00256001/step Wall: 21105.1, 0.00256001/step, 1.40943 hours remaining, 210.765625 MB of memory in use. ENERGY: 8018000 610.5841 1921.7431 1825.6084 114.5305 -213410.1118 18634.2590 0.0000 0.0000 34500.5326 -155802.8542 298.6738 -190303.3867 -155713.5781 299.5414 124.4981 158.7737 563426.3547 6.8755 6.7869 PRESSURE: 8019000 130.06 -57.4126 -73.8477 -57.412 281.871 -68.1815 -73.8475 -68.1829 8.01717 GPRESSURE: 8019000 185.062 -120.379 -39.655 -83.8826 317.231 -54.398 -122.512 -67.4592 13.7818 PRESSAVG: 8019000 9.93688 30.6105 -1.83334 30.6105 -17.2414 -0.576003 -1.8333 -0.576077 15.2546 GPRESSAVG: 8019000 9.53961 30.635 -1.8204 30.4528 -17.0339 -0.756725 -1.36607 -0.27774 14.9892 TIMING: 8019000 CPU: 21107.7, 0.0025596/step Wall: 21107.7, 0.0025596/step, 1.40849 hours remaining, 210.765625 MB of memory in use. ENERGY: 8019000 623.8834 1947.8269 1859.8719 105.8820 -213276.5437 18533.2411 0.0000 0.0000 34669.0214 -155536.8170 300.1324 -190205.8384 -155444.8627 299.2613 139.9825 172.0252 562590.1933 2.6500 2.4983 PRESSURE: 8020000 165.48 165.318 -150.79 165.319 266.218 119.181 -150.79 119.18 4.09411 GPRESSURE: 8020000 238.48 123.084 -139.384 203.57 256.113 88.1528 -174.938 173.228 39.5426 PRESSAVG: 8020000 21.2587 -8.02259 1.51081 -8.02257 -9.02971 -8.04533 1.51081 -8.04529 -0.359925 GPRESSAVG: 8020000 21.2577 -8.38525 1.41351 -8.31 -8.88615 -7.49474 1.70825 -8.46098 -0.380819 TIMING: 8020000 CPU: 21110.2, 0.00256172/step Wall: 21110.2, 0.00256172/step, 1.40895 hours remaining, 210.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8020000 628.3131 1822.0431 1832.6402 103.3108 -213370.3039 18360.8084 0.0000 0.0000 34744.7074 -155878.4808 300.7876 -190623.1882 -155785.6730 298.8879 145.2640 178.0453 561317.5171 3.9564 3.9969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8020000 WRITING COORDINATES TO RESTART FILE AT STEP 8020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21114.3 LDB: ============== END OF LOAD BALANCING =============== 21114.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21114.3 LDB: ============= START OF LOAD BALANCING ============== 21114.6 LDB: Largest compute 5796 load 0.024047 is 20.1% of average load 0.119750 LDB: Average compute 0.001365 is 1.1% of average load 0.119750 LDB: TIME 21114.6 LOAD: AVG 0.11975 MAX 0.163608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 21114.6 LOAD: AVG 0.11975 MAX 0.163608 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: TIME 21114.6 LOAD: AVG 0.11975 MAX 0.163608 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21114.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21114.6 PRESSURE: 8021000 78.7823 131.692 -141.714 131.692 -42.8063 95.4069 -141.715 95.407 148.21 GPRESSURE: 8021000 115.435 124.393 -115.547 197.635 -26.6417 139.984 -111.865 192.068 194.605 PRESSAVG: 8021000 32.6399 -19.1065 12.9808 -19.1066 -11.5149 -26.3275 12.9808 -26.3274 -8.03222 GPRESSAVG: 8021000 32.7798 -18.7142 12.9973 -18.9127 -11.6784 -26.665 12.5957 -26.1014 -8.07836 TIMING: 8021000 CPU: 21112.9, 0.00264858/step Wall: 21112.9, 0.00264858/step, 1.45599 hours remaining, 211.269531 MB of memory in use. ENERGY: 8021000 616.9637 1830.2833 1856.8925 114.5980 -213092.7155 18260.0672 0.0000 0.0000 34338.5467 -156075.3641 297.2714 -190413.9108 -155987.6012 298.3641 61.3952 94.4659 560994.7458 4.3643 4.3410 PRESSURE: 8022000 -230.482 -161.343 39.9674 -161.343 -35.5752 -113.794 39.9683 -113.794 -8.08828 GPRESSURE: 8022000 -174.036 -62.0985 135.126 -214.733 3.01116 -128.509 9.76898 -133.274 -1.32774 PRESSAVG: 8022000 -42.4375 -1.37594 -46.1766 -1.37597 69.7357 -29.5131 -46.1766 -29.513 -18.9565 GPRESSAVG: 8022000 -42.6949 -1.61887 -46.4157 -1.18597 69.9224 -29.5836 -45.5685 -29.4998 -18.7022 TIMING: 8022000 CPU: 21115.4, 0.00256199/step Wall: 21115.4, 0.00256199/step, 1.40767 hours remaining, 211.269531 MB of memory in use. ENERGY: 8022000 638.9522 1864.6046 1832.0945 113.5149 -212466.2933 17796.2304 0.0000 0.0000 34632.3337 -155588.5629 299.8148 -190220.8967 -155490.4619 299.1198 -91.3817 -57.4509 561712.6654 2.7806 2.8418 PRESSURE: 8023000 71.779 26.7236 53.4968 26.7239 12.076 63.1433 53.497 63.1429 143.627 GPRESSURE: 8023000 116.902 -4.90565 52.3802 -0.971815 57.32 84.6213 22.1734 58.2175 159.875 PRESSAVG: 8023000 18.6732 32.9888 9.48673 32.9888 20.2395 6.36902 9.48671 6.36898 -34.7749 GPRESSAVG: 8023000 18.4899 32.9513 9.7536 32.7996 20.2276 6.1257 9.02744 6.12281 -34.5302 TIMING: 8023000 CPU: 21118, 0.00255897/step Wall: 21118, 0.00255897/step, 1.4053 hours remaining, 211.269531 MB of memory in use. ENERGY: 8023000 633.1845 1901.9447 1821.7611 113.6999 -213158.1782 18376.6962 0.0000 0.0000 34432.9614 -155877.9305 298.0888 -190310.8919 -155779.9531 299.1369 75.8273 111.3656 559750.1939 1.3793 1.3958 PRESSURE: 8024000 -16.437 -69.0066 -94.9772 -69.0063 -180.844 -34.2341 -94.9776 -34.2349 -62.5549 GPRESSURE: 8024000 11.3702 -125.585 -152.57 -41.9887 -109.462 -0.83016 -116.474 -126.524 -68.7495 PRESSAVG: 8024000 -9.69248 -3.67024 22.7625 -3.67024 -17.7567 -1.72632 22.7625 -1.72627 23.0883 GPRESSAVG: 8024000 -9.48974 -3.60732 22.7378 -4.03483 -17.9029 -2.02568 22.7914 -1.87963 22.9047 TIMING: 8024000 CPU: 21120.5, 0.00255527/step Wall: 21120.5, 0.00255527/step, 1.40256 hours remaining, 211.269531 MB of memory in use. ENERGY: 8024000 644.6991 1918.6132 1830.2437 121.0109 -212624.6984 17915.2083 0.0000 0.0000 34508.9111 -155686.0121 298.7463 -190194.9232 -155599.5109 298.9544 -86.6121 -55.6136 562613.6059 -1.4536 -1.4960 LDB: ============= START OF LOAD BALANCING ============== 21124.6 LDB: ============== END OF LOAD BALANCING =============== 21124.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21124.6 LDB: ============= START OF LOAD BALANCING ============== 21124.8 LDB: Largest compute 5795 load 0.026334 is 22.0% of average load 0.119804 LDB: Average compute 0.001371 is 1.1% of average load 0.119804 LDB: TIME 21124.8 LOAD: AVG 0.119804 MAX 0.159966 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 21124.8 LOAD: AVG 0.119804 MAX 0.159966 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 21124.8 LOAD: AVG 0.119804 MAX 0.159966 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 21124.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21124.8 WRITING VELOCITIES TO RESTART FILE AT STEP 8025000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8025000 WRITING COORDINATES TO RESTART FILE AT STEP 8025000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8025000 92.7505 -103.859 141.915 -103.859 95.1933 -42.7835 141.914 -42.7838 103.511 GPRESSURE: 8025000 123.048 -121.087 123.429 -39.1485 165.078 -71.5732 36.8699 7.49935 96.8479 PRESSAVG: 8025000 -0.285232 -13.3219 -1.43208 -13.3219 -26.0239 -13.0274 -1.43209 -13.0274 33.2937 GPRESSAVG: 8025000 -0.241835 -13.6808 -1.71197 -13.1214 -25.8958 -12.6441 -1.19992 -13.3817 33.2652 TIMING: 8025000 CPU: 21123.1, 0.00259241/step Wall: 21123.1, 0.00259241/step, 1.42222 hours remaining, 211.472656 MB of memory in use. ENERGY: 8025000 636.6884 1871.4798 1853.2607 115.1379 -213624.3961 18352.1220 0.0000 0.0000 34612.5060 -156183.2014 299.6431 -190795.7074 -156089.9559 298.9448 97.1515 128.3245 561178.8900 2.3282 2.3759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8025000 PRESSURE: 8026000 -163.573 4.64265 -102.065 4.64198 -217.179 -27.0472 -102.065 -27.047 -122.376 GPRESSURE: 8026000 -139.25 31.2287 -108.308 -15.8452 -217.772 -124.089 -150.265 49.5555 -51.485 PRESSAVG: 8026000 -4.65439 25.2413 -19.5692 25.2413 26.8377 9.04845 -19.5692 9.04839 -9.99177 GPRESSAVG: 8026000 -4.60073 25.8488 -19.2095 25.0373 26.7281 8.55749 -19.8376 9.36952 -10.0091 TIMING: 8026000 CPU: 21125.7, 0.00257005/step Wall: 21125.7, 0.00257005/step, 1.40925 hours remaining, 211.472656 MB of memory in use. ENERGY: 8026000 656.9542 1875.7853 1828.8128 112.8561 -212987.9545 18112.6994 0.0000 0.0000 34411.7495 -155989.0973 297.9052 -190400.8468 -155895.6142 298.2226 -167.7094 -136.1690 565187.6013 4.0639 4.0394 PRESSURE: 8027000 -420.661 -280.713 -256.463 -280.714 -397.569 -10.1953 -256.464 -10.1949 -341.539 GPRESSURE: 8027000 -379.681 -303.059 -275.742 -202.942 -401.107 2.54534 -215.577 11.0816 -283.987 PRESSAVG: 8027000 26.7309 -20.9934 -12.0507 -20.9934 20.3777 -5.76547 -12.0507 -5.7655 -8.72153 GPRESSAVG: 8027000 26.727 -21.4575 -12.5003 -21.187 20.2923 -5.38851 -11.3027 -5.88739 -8.60305 TIMING: 8027000 CPU: 21128.3, 0.00257034/step Wall: 21128.3, 0.00257034/step, 1.40869 hours remaining, 211.472656 MB of memory in use. ENERGY: 8027000 652.6469 1865.8133 1854.1557 114.6229 -212727.4942 17758.7188 0.0000 0.0000 34606.3151 -155875.2216 299.5895 -190481.5367 -155777.3335 298.5463 -386.5897 -354.9252 563322.4913 12.7957 12.8054 PRESSURE: 8028000 -386.197 4.44552 -22.937 4.44567 181.243 -101.689 -22.9366 -101.689 -151.916 GPRESSURE: 8028000 -300.49 -70.3952 -21.4871 56.114 168.342 -114.561 -52.9451 -132.452 -115.151 PRESSAVG: 8028000 9.86585 -13.0171 11.7897 -13.0171 13.0184 35.5401 11.7898 35.5401 -9.01436 GPRESSAVG: 8028000 9.95498 -12.7123 12.2416 -12.7494 13.1782 35.1652 11.516 35.5861 -9.1967 TIMING: 8028000 CPU: 21130.8, 0.00256237/step Wall: 21130.8, 0.00256237/step, 1.40361 hours remaining, 211.472656 MB of memory in use. ENERGY: 8028000 610.6255 1845.7522 1792.6946 107.7024 -212643.0903 18117.3969 0.0000 0.0000 34487.2515 -155681.6671 298.5588 -190168.9186 -155586.9931 299.0503 -118.9566 -82.4333 563315.3796 4.6233 4.6455 LDB: ============= START OF LOAD BALANCING ============== 21134.9 LDB: ============== END OF LOAD BALANCING =============== 21134.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21134.9 LDB: ============= START OF LOAD BALANCING ============== 21135.1 LDB: Largest compute 5796 load 0.024796 is 20.7% of average load 0.119848 LDB: Average compute 0.001368 is 1.1% of average load 0.119848 LDB: TIME 21135.1 LOAD: AVG 0.119848 MAX 0.159958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.641 MB LDB: TIME 21135.1 LOAD: AVG 0.119848 MAX 0.159958 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: TIME 21135.1 LOAD: AVG 0.119848 MAX 0.159958 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21135.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21135.1 PRESSURE: 8029000 60.8872 19.4915 -168.403 19.4924 -156.466 -98.645 -168.403 -98.6446 -12.0483 GPRESSURE: 8029000 93.8497 53.2523 -187.728 50.433 -178.335 -65.3489 -177.119 -127.327 72.5044 PRESSAVG: 8029000 -10.7685 3.09038 9.36263 3.09034 18.0203 1.32251 9.36262 1.32245 4.41668 GPRESSAVG: 8029000 -10.7908 2.85864 9.5685 3.46879 18.2144 1.52693 9.17191 1.21294 4.2705 TIMING: 8029000 CPU: 21133.4, 0.00257424/step Wall: 21133.4, 0.00257424/step, 1.4094 hours remaining, 210.578125 MB of memory in use. ENERGY: 8029000 621.8972 1881.5256 1825.6624 99.3061 -212523.0328 18227.9068 0.0000 0.0000 34459.4235 -155407.3112 298.3179 -189866.7347 -155311.1324 299.6706 -35.8756 -3.9935 563220.2461 3.8895 3.8980 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8030000 WRITING COORDINATES TO RESTART FILE AT STEP 8030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8030000 126.327 129.811 -192.029 129.811 239.028 -84.1702 -192.028 -84.1704 -44.7902 GPRESSURE: 8030000 96.9473 104.613 -220.567 181.505 274.472 -88.77 -187.328 -112.852 48.7248 PRESSAVG: 8030000 -30.7618 -5.33515 -6.53245 -5.33514 9.08733 -28.8671 -6.53243 -28.8671 33.7207 GPRESSAVG: 8030000 -30.8124 -5.58359 -6.88941 -5.88908 8.99407 -28.7144 -6.40212 -29.5057 33.9638 TIMING: 8030000 CPU: 21136, 0.00257875/step Wall: 21136, 0.00257875/step, 1.41115 hours remaining, 210.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8030000 644.7982 1966.7628 1815.3923 110.5847 -213018.3189 18418.1630 0.0000 0.0000 34583.0585 -155479.5593 299.3882 -190062.6178 -155388.0109 300.1520 106.8549 140.0481 562456.2028 4.0154 4.0485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8030000 PRESSURE: 8031000 -5.97708 59.7392 71.7645 59.7382 28.6706 191.877 71.7641 191.877 -99.2825 GPRESSURE: 8031000 28.7361 -24.8075 10.2175 78.6423 59.5302 180.858 90.7368 125.392 -67.4301 PRESSAVG: 8031000 3.17776 39.347 -20.9402 39.347 -46.7267 -9.01509 -20.9402 -9.01506 47.7174 GPRESSAVG: 8031000 3.23318 39.4773 -20.6933 39.1093 -46.7285 -8.83212 -20.9276 -8.51257 47.8727 TIMING: 8031000 CPU: 21138.6, 0.00256324/step Wall: 21138.6, 0.00256324/step, 1.40195 hours remaining, 210.703125 MB of memory in use. ENERGY: 8031000 640.5499 1913.6066 1810.1822 113.0135 -212741.0239 17955.3170 0.0000 0.0000 34775.2843 -155533.0704 301.0523 -190308.3547 -155437.7569 299.9804 -25.5296 6.9454 560714.7390 1.3895 1.4591 PRESSURE: 8032000 -79.6705 -58.0709 -24.2472 -58.0702 145.743 14.7626 -24.2465 14.7638 -275.809 GPRESSURE: 8032000 -106.135 -34.5422 20.8576 25.1908 176.858 89.4095 61.2135 -46.9584 -163.625 PRESSAVG: 8032000 -0.14705 2.65255 -2.58181 2.65248 -0.966252 -29.1738 -2.5818 -29.1738 3.38949 GPRESSAVG: 8032000 -0.18754 2.72437 -2.59123 3.00075 -0.767652 -29.0962 -2.47376 -29.1914 3.10357 TIMING: 8032000 CPU: 21141.1, 0.00256182/step Wall: 21141.1, 0.00256182/step, 1.40046 hours remaining, 210.703125 MB of memory in use. ENERGY: 8032000 652.0754 1905.1232 1829.9708 106.5351 -213223.5669 18216.4998 0.0000 0.0000 34557.5301 -155955.8326 299.1672 -190513.3627 -155862.0294 299.2671 -69.9121 -30.9678 562940.9045 0.7587 0.7161 LDB: ============= START OF LOAD BALANCING ============== 21145.1 LDB: ============== END OF LOAD BALANCING =============== 21145.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21145.1 LDB: ============= START OF LOAD BALANCING ============== 21145.4 LDB: Largest compute 5795 load 0.025570 is 21.3% of average load 0.119828 LDB: Average compute 0.001371 is 1.1% of average load 0.119828 LDB: TIME 21145.4 LOAD: AVG 0.119828 MAX 0.158664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 21145.4 LOAD: AVG 0.119828 MAX 0.158664 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: TIME 21145.4 LOAD: AVG 0.119828 MAX 0.158664 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: ============== END OF LOAD BALANCING =============== 21145.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21145.4 PRESSURE: 8033000 -155.742 57.6074 -139.04 57.6068 -164.356 116.801 -139.039 116.802 -245.125 GPRESSURE: 8033000 -75.7456 115.901 -183.915 -28.3227 -123.012 130.082 -21.8476 44.9139 -266.791 PRESSAVG: 8033000 31.8112 -29.8279 -3.56804 -29.8279 -14.7623 15.9341 -3.56801 15.9341 -5.36769 GPRESSAVG: 8033000 31.9218 -29.8814 -3.7014 -29.7977 -14.8048 15.9981 -3.3597 15.7906 -5.36664 TIMING: 8033000 CPU: 21143.7, 0.0025707/step Wall: 21143.7, 0.0025707/step, 1.4046 hours remaining, 211.605469 MB of memory in use. ENERGY: 8033000 641.8260 1849.1645 1846.0242 115.8060 -212608.4276 17988.8406 0.0000 0.0000 34320.6323 -155846.1340 297.1164 -190166.7663 -155751.9453 298.5888 -188.4078 -155.1830 562466.0462 3.8938 3.9168 PRESSURE: 8034000 159.696 -130.172 -8.35054 -130.172 69.4282 -130.699 -8.35133 -130.698 124.899 GPRESSURE: 8034000 199.915 -34.7905 -11.7666 -127.069 37.5077 -116.725 21.0283 -108.624 202.884 PRESSAVG: 8034000 -24.8166 -7.288 -0.277057 -7.288 6.29378 20.5984 -0.277048 20.5983 31.9303 GPRESSAVG: 8034000 -24.8773 -6.97015 -0.230904 -7.49792 6.00182 20.535 -0.42107 20.6096 32.1941 TIMING: 8034000 CPU: 21146.2, 0.0025579/step Wall: 21146.2, 0.0025579/step, 1.3969 hours remaining, 211.605469 MB of memory in use. ENERGY: 8034000 618.4686 1962.2884 1849.9201 116.4425 -213108.8996 18342.6411 0.0000 0.0000 34618.0873 -155601.0517 299.6914 -190219.1390 -155503.6777 299.1462 118.0077 146.7688 562348.3906 4.4692 4.4395 PRESSURE: 8035000 145.06 94.2472 -100.318 94.246 123.839 68.5897 -100.318 68.5914 -31.4167 GPRESSURE: 8035000 199.817 108.034 -171.424 89.8552 173.496 -68.5219 -80.7029 144.131 -31.5035 PRESSAVG: 8035000 -12.0363 6.43241 -12.2463 6.43241 28.1852 14.9415 -12.2463 14.9414 -18.8875 GPRESSAVG: 8035000 -12.0236 5.9209 -12.41 6.55931 28.1999 14.6672 -12.2012 15.3712 -18.8876 TIMING: 8035000 CPU: 21148.8, 0.00256587/step Wall: 21148.8, 0.00256587/step, 1.40053 hours remaining, 211.605469 MB of memory in use. ENERGY: 8035000 645.9331 1963.4758 1837.6059 107.5743 -212593.3142 18020.7745 0.0000 0.0000 34820.3013 -155197.6491 301.4420 -190017.9504 -155089.4528 300.2391 79.1607 113.9366 560344.9646 -0.9129 -0.9037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8035000 WRITING COORDINATES TO RESTART FILE AT STEP 8035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8036000 19.5254 -196.132 62.4422 -196.133 -10.1515 -111.451 62.4427 -111.451 -57.8852 GPRESSURE: 8036000 80.8773 -180.396 30.2909 -195.16 8.38482 -145.99 26.0996 -44.4622 -43.7078 PRESSAVG: 8036000 -30.5308 8.46063 13.3917 8.4606 32.4931 -13.8647 13.3917 -13.8647 -5.79005 GPRESSAVG: 8036000 -30.4004 7.8302 13.3887 8.58277 32.5166 -13.2464 13.1755 -14.2071 -5.71814 TIMING: 8036000 CPU: 21151.5, 0.00266233/step Wall: 21151.5, 0.00266233/step, 1.45245 hours remaining, 211.605469 MB of memory in use. ENERGY: 8036000 666.7397 1839.1468 1821.5585 115.5092 -213074.0277 18122.9018 0.0000 0.0000 34941.0842 -155567.0875 302.4877 -190508.1717 -155467.5908 299.9915 -16.1704 15.1848 561580.3273 -1.2759 -1.2007 LDB: ============= START OF LOAD BALANCING ============== 21155.5 LDB: ============== END OF LOAD BALANCING =============== 21155.5 LDB: =============== DONE WITH MIGRATION ================ 21155.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21155.8 LDB: Largest compute 5796 load 0.024762 is 20.7% of average load 0.119786 LDB: Average compute 0.001366 is 1.1% of average load 0.119786 LDB: TIME 21155.8 LOAD: AVG 0.119786 MAX 0.160115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.055 MB LDB: TIME 21155.8 LOAD: AVG 0.119786 MAX 0.160115 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 21155.8 LOAD: AVG 0.119786 MAX 0.160115 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 21155.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21155.8 PRESSURE: 8037000 -84.8646 -38.0723 -92.3161 -38.0709 66.2203 -165.461 -92.3157 -165.461 -49.1228 GPRESSURE: 8037000 -74.6002 9.55414 -122.836 -29.0437 137.588 -156.335 -109.857 -218.274 -30.4289 PRESSAVG: 8037000 13.062 48.2903 30.7663 48.2903 17.6472 24.9571 30.7663 24.9572 -25.3482 GPRESSAVG: 8037000 13.2966 48.9841 30.8883 48.0134 17.7108 24.7039 30.9966 25.4037 -25.4639 TIMING: 8037000 CPU: 21154.1, 0.00257893/step Wall: 21154.1, 0.00257893/step, 1.40624 hours remaining, 209.796875 MB of memory in use. ENERGY: 8037000 628.3204 1868.4534 1845.6740 102.1131 -213288.1844 18316.2132 0.0000 0.0000 34641.0814 -155886.3289 299.8905 -190527.4103 -155795.8817 298.9976 -22.5890 10.8530 562086.1825 1.7870 1.8478 PRESSURE: 8038000 -336.107 95.3411 213.677 95.3412 -465.851 -31.5655 213.676 -31.5652 -318.955 GPRESSURE: 8038000 -284.993 134.361 180.395 63.2713 -379.069 -82.6481 175.619 14.3162 -334.696 PRESSAVG: 8038000 6.93995 19.3183 12.3616 19.3183 1.8969 -5.48146 12.3616 -5.48144 -9.67802 GPRESSAVG: 8038000 6.95925 19.0594 11.7186 19.5479 2.14122 -5.26366 12.1683 -5.89466 -9.57981 TIMING: 8038000 CPU: 21156.6, 0.00256268/step Wall: 21156.6, 0.00256268/step, 1.39666 hours remaining, 209.796875 MB of memory in use. ENERGY: 8038000 671.3361 1899.9675 1852.4379 100.3247 -212300.4083 17698.7827 0.0000 0.0000 34583.9158 -155493.6434 299.3956 -190077.5592 -155395.7465 299.1104 -373.6377 -332.9193 564177.3355 -0.2804 -0.1598 PRESSURE: 8039000 106.069 34.7972 -67.9306 34.7964 -147.101 -36.2958 -67.9298 -36.2953 -89.7957 GPRESSURE: 8039000 112.676 -37.1579 -78.349 132.004 -80.2573 -28.7777 -128.113 19.8574 -77.8995 PRESSAVG: 8039000 -12.7559 -43.3388 -18.8221 -43.3388 -4.96531 -22.0392 -18.8222 -22.0393 4.87819 GPRESSAVG: 8039000 -13.1564 -43.1973 -18.168 -43.3554 -5.20372 -22.0182 -18.7655 -21.6308 5.24186 TIMING: 8039000 CPU: 21159.2, 0.00256796/step Wall: 21159.2, 0.00256796/step, 1.39883 hours remaining, 209.796875 MB of memory in use. ENERGY: 8039000 644.0781 1929.3039 1835.4985 106.2906 -212554.7424 18026.3310 0.0000 0.0000 34648.1506 -155365.0896 299.9517 -190013.2402 -155269.7784 299.2521 -43.6092 -15.1602 564474.8123 -4.2810 -4.3727 PRESSURE: 8040000 14.3582 -200.151 215.572 -200.152 24.7909 -52.0328 215.57 -52.0329 76.6595 GPRESSURE: 8040000 65.9437 -235.238 74.4194 -193.096 27.295 -59.5769 324.938 -90.7134 113.474 PRESSAVG: 8040000 7.1757 -8.17981 -32.9606 -8.17982 -9.51467 -8.60205 -32.9605 -8.60205 11.1637 GPRESSAVG: 8040000 7.15948 -7.97621 -33.4023 -8.4138 -9.50472 -8.79549 -32.6794 -8.7419 11.0944 TIMING: 8040000 CPU: 21161.8, 0.00256847/step Wall: 21161.8, 0.00256847/step, 1.39839 hours remaining, 209.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8040000 623.6657 1928.3002 1854.8014 113.8779 -213077.8137 18383.6997 0.0000 0.0000 34753.3428 -155420.1261 300.8624 -190173.4689 -155326.7306 300.1872 38.6029 68.9042 563380.4093 2.9416 2.9164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8040000 WRITING COORDINATES TO RESTART FILE AT STEP 8040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21165.8 LDB: ============== END OF LOAD BALANCING =============== 21165.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21165.8 LDB: ============= START OF LOAD BALANCING ============== 21166.1 LDB: Largest compute 5796 load 0.025001 is 20.9% of average load 0.119758 LDB: Average compute 0.001360 is 1.1% of average load 0.119758 LDB: TIME 21166.1 LOAD: AVG 0.119758 MAX 0.159674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 21166.1 LOAD: AVG 0.119758 MAX 0.159674 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 21166.1 LOAD: AVG 0.119758 MAX 0.159674 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: ============== END OF LOAD BALANCING =============== 21166.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21166.1 PRESSURE: 8041000 118.571 25.2111 9.66627 25.211 -178.843 -118.442 9.66638 -118.442 22.9335 GPRESSURE: 8041000 156.243 35.5335 -14.7912 62.6258 -128.905 -68.6387 -11.8875 -83.1653 33.1699 PRESSAVG: 8041000 7.31031 8.48411 -16.0157 8.48415 -27.5684 -11.7582 -16.0158 -11.7582 30.9146 GPRESSAVG: 8041000 7.5164 8.25433 -15.7874 8.58345 -27.8642 -11.8115 -16.4256 -12.0464 30.9211 TIMING: 8041000 CPU: 21164.4, 0.00262412/step Wall: 21164.4, 0.00262412/step, 1.42796 hours remaining, 211.277344 MB of memory in use. ENERGY: 8041000 634.6476 1852.6317 1849.4361 104.9737 -212298.0867 18067.9655 0.0000 0.0000 34138.7164 -155649.7157 295.5415 -189788.4322 -155559.0050 299.7450 -12.4460 20.1693 562487.9271 3.5522 3.5244 PRESSURE: 8042000 9.39956 -36.7871 2.84638 -36.7863 -247.664 29.9854 2.84788 29.9868 31.0566 GPRESSURE: 8042000 74.2161 -33.3991 34.1754 2.07939 -212.454 56.2285 49.8823 61.5933 38.3063 PRESSAVG: 8042000 -9.76391 -8.90909 29.47 -8.90908 10.5762 -11.4964 29.47 -11.4964 -7.99654 GPRESSAVG: 8042000 -9.8558 -9.10984 29.1522 -8.89499 10.4523 -11.4101 29.7497 -11.611 -7.85644 TIMING: 8042000 CPU: 21166.9, 0.00256519/step Wall: 21166.9, 0.00256519/step, 1.39518 hours remaining, 211.277344 MB of memory in use. ENERGY: 8042000 643.5649 1874.3151 1804.3284 106.0611 -212707.8402 17979.4473 0.0000 0.0000 34608.3959 -155691.7275 299.6075 -190300.1234 -155595.4883 298.6672 -69.0691 -33.3104 562087.5790 -2.3948 -2.4200 PRESSURE: 8043000 -177.174 -71.5069 -185.419 -71.5059 12.2601 -11.5375 -185.419 -11.5389 -483.126 GPRESSURE: 8043000 -109.374 -6.17046 -161.528 -87.2483 -42.6483 -131.101 -198.593 42.4334 -389.129 PRESSAVG: 8043000 -33.2454 -21.7931 -20.0924 -21.7931 46.2938 -3.11094 -20.0923 -3.11093 -24.7431 GPRESSAVG: 8043000 -33.1069 -21.8304 -19.7619 -21.7024 46.02 -3.05849 -20.3376 -2.57892 -24.7306 TIMING: 8043000 CPU: 21169.5, 0.00255992/step Wall: 21169.5, 0.00255992/step, 1.3916 hours remaining, 211.277344 MB of memory in use. ENERGY: 8043000 651.3351 1872.5390 1857.6368 98.9773 -212520.0065 17913.9242 0.0000 0.0000 34709.5944 -155415.9997 300.4836 -190125.5942 -155323.5904 299.6515 -216.0134 -180.3837 564858.4536 -3.8982 -3.9392 PRESSURE: 8044000 -148.772 -80.3895 -29.1438 -80.3896 -270.621 180.214 -29.1431 180.213 58.6933 GPRESSURE: 8044000 -158.283 -47.5047 28.4575 -82.8643 -220.844 163.376 -95.596 125.111 119.676 PRESSAVG: 8044000 -16.6674 27.5279 32.2293 27.5279 -10.7289 6.78246 32.2293 6.78242 28.9221 GPRESSAVG: 8044000 -16.7357 27.8743 31.9449 26.8515 -10.6803 6.56284 32.5222 6.63586 28.8793 TIMING: 8044000 CPU: 21172.1, 0.00256012/step Wall: 21172.1, 0.00256012/step, 1.391 hours remaining, 211.277344 MB of memory in use. ENERGY: 8044000 659.5901 1908.4193 1833.4265 126.2754 -212714.0731 18176.5046 0.0000 0.0000 34443.9441 -155565.9131 298.1839 -190009.8572 -155475.2493 299.8627 -120.2333 -86.4836 563348.8261 0.5086 0.4877 LDB: ============= START OF LOAD BALANCING ============== 21176.1 LDB: ============== END OF LOAD BALANCING =============== 21176.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21176.1 LDB: ============= START OF LOAD BALANCING ============== 21176.3 LDB: Largest compute 5796 load 0.023537 is 19.6% of average load 0.119813 LDB: Average compute 0.001364 is 1.1% of average load 0.119813 LDB: TIME 21176.3 LOAD: AVG 0.119813 MAX 0.160866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.309 MB LDB: TIME 21176.3 LOAD: AVG 0.119813 MAX 0.160866 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: TIME 21176.3 LOAD: AVG 0.119813 MAX 0.160866 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: ============== END OF LOAD BALANCING =============== 21176.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21176.3 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8045000 WRITING COORDINATES TO RESTART FILE AT STEP 8045000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8045000 60.9922 -161.199 89.9429 -161.199 -52.7941 -255.949 89.943 -255.949 -250.763 GPRESSURE: 8045000 79.8849 -123.92 128.235 -102.179 -23.6283 -253.606 117.012 -193.934 -198.998 PRESSAVG: 8045000 0.271594 11.2677 11.2767 11.2677 15.9483 16.9974 11.2767 16.9974 -1.90364 GPRESSAVG: 8045000 0.0541769 11.4268 11.878 11.7149 16.1853 17.3495 10.9219 17.0559 -2.02056 TIMING: 8045000 CPU: 21174.6, 0.00258809/step Wall: 21174.6, 0.00258809/step, 1.40547 hours remaining, 211.027344 MB of memory in use. ENERGY: 8045000 673.9487 1885.5299 1851.3316 95.0346 -212401.4473 17931.2450 0.0000 0.0000 34484.0290 -155480.3285 298.5309 -189964.3575 -155387.6874 299.5675 -80.8551 -47.5803 562726.4333 4.7721 4.7396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8045000 WRITING VELOCITIES TO RESTART FILE AT STEP 8045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8046000 -8.31096 42.8968 18.3582 42.8975 -134.878 224.657 18.3588 224.657 106.799 GPRESSURE: 8046000 -0.752872 -61.3167 13.3185 186.59 -115.939 120.29 15.7493 257.823 173.858 PRESSAVG: 8046000 -8.74079 15.7538 9.89047 15.7538 2.42546 9.45101 9.89046 9.451 6.61624 GPRESSAVG: 8046000 -8.47977 15.487 9.41242 16.2002 2.22262 8.96574 9.71255 9.68047 6.50502 TIMING: 8046000 CPU: 21177.2, 0.00256623/step Wall: 21177.2, 0.00256623/step, 1.39289 hours remaining, 211.027344 MB of memory in use. ENERGY: 8046000 644.9673 1941.1622 1845.4356 94.8132 -212626.2196 18136.4340 0.0000 0.0000 34797.0306 -155166.3766 301.2406 -189963.4073 -155061.0460 301.0908 -12.1300 19.0555 564046.0858 0.1003 0.0826 PRESSURE: 8047000 48.9978 72.6381 89.3023 72.6384 30.1335 134.13 89.3034 134.132 107.815 GPRESSURE: 8047000 24.1339 159.42 30.5724 38.3888 83.49 136.309 104.495 137.767 173.545 PRESSAVG: 8047000 -2.19555 2.89481 9.99181 2.8948 4.79222 11.5019 9.99181 11.5019 -10.7931 GPRESSAVG: 8047000 -1.83679 3.06862 9.61699 2.45562 4.90227 11.7709 10.5292 11.2686 -11.206 TIMING: 8047000 CPU: 21179.8, 0.00256041/step Wall: 21179.8, 0.00256041/step, 1.38902 hours remaining, 211.027344 MB of memory in use. ENERGY: 8047000 624.4826 1873.2284 1853.2824 106.2911 -213059.2546 18435.7567 0.0000 0.0000 34514.0116 -155652.2019 298.7905 -190166.2134 -155566.9087 300.0801 62.3153 93.7231 562923.9260 -2.7321 -2.7135 PRESSURE: 8048000 84.3186 137.261 105.798 137.261 -24.2049 -56.6528 105.799 -56.6524 65.5942 GPRESSURE: 8048000 75.6049 124.248 91.2459 163.204 25.467 -94.0216 92.7847 40.0657 124.874 PRESSAVG: 8048000 6.12638 9.47575 8.08054 9.47573 18.3979 2.42622 8.08054 2.42619 -16.3118 GPRESSAVG: 8048000 5.95314 9.33733 8.59347 9.95555 18.2123 2.38987 7.55896 2.4826 -16.045 TIMING: 8048000 CPU: 21182.3, 0.00256117/step Wall: 21182.3, 0.00256117/step, 1.38872 hours remaining, 211.027344 MB of memory in use. ENERGY: 8048000 634.4479 1831.4111 1846.7776 105.8015 -213076.2427 18305.1208 0.0000 0.0000 34728.6890 -155623.9949 300.6489 -190352.6838 -155535.3741 299.2900 41.9026 75.3154 561990.0977 2.7375 2.7068 LDB: ============= START OF LOAD BALANCING ============== 21186.4 LDB: ============== END OF LOAD BALANCING =============== 21186.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21186.4 LDB: ============= START OF LOAD BALANCING ============== 21186.6 LDB: Largest compute 5796 load 0.024778 is 20.7% of average load 0.119738 LDB: Average compute 0.001368 is 1.1% of average load 0.119738 LDB: TIME 21186.6 LOAD: AVG 0.119738 MAX 0.159262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.988 MB LDB: TIME 21186.6 LOAD: AVG 0.119738 MAX 0.159262 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 21186.6 LOAD: AVG 0.119738 MAX 0.159262 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 21186.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21186.6 PRESSURE: 8049000 49.7904 75.9825 -205.716 75.9826 -134.092 77.0519 -205.717 77.0518 -54.4591 GPRESSURE: 8049000 72.9908 53.1879 -209.747 26.1476 -113.278 202.263 -192.968 82.8339 -2.69295 PRESSAVG: 8049000 25.2373 12.3985 2.96289 12.3985 36.1042 -17.3081 2.96288 -17.308 -35.9889 GPRESSAVG: 8049000 25.447 12.7929 2.90163 11.9821 35.9612 -17.4101 3.25438 -16.9858 -35.881 TIMING: 8049000 CPU: 21184.9, 0.00257959/step Wall: 21184.9, 0.00257959/step, 1.39799 hours remaining, 210.824219 MB of memory in use. ENERGY: 8049000 629.8712 1897.3827 1811.0070 103.0525 -212790.9696 17991.2055 0.0000 0.0000 34641.6000 -155716.8508 299.8950 -190358.4508 -155623.2799 299.5225 -46.2536 -14.3267 562342.8366 8.4509 8.5091 PRESSURE: 8050000 202.119 128.065 195.083 128.065 -98.6224 25.138 195.084 25.1378 -10.8231 GPRESSURE: 8050000 220.636 55.5718 171.569 192.741 -46.3382 73.2958 231.048 50.0006 30.7782 PRESSAVG: 8050000 23.913 -4.66146 -26.6668 -4.66143 -41.0157 -10.1327 -26.6667 -10.1327 13.3246 GPRESSAVG: 8050000 23.6357 -4.71664 -26.6811 -4.47073 -40.612 -10.1478 -27.0267 -10.0538 13.3588 TIMING: 8050000 CPU: 21187.5, 0.00256398/step Wall: 21187.5, 0.00256398/step, 1.38882 hours remaining, 210.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8050000 614.8952 1868.6298 1825.9567 111.7024 -212707.9707 18016.1265 0.0000 0.0000 34826.5775 -155444.0826 301.4964 -190270.6601 -155346.8207 299.4251 30.8913 68.3586 561547.3939 -1.2594 -1.2058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8050000 WRITING COORDINATES TO RESTART FILE AT STEP 8050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8051000 -394.236 25.7208 115.174 25.7218 -430.46 100.596 115.175 100.596 -54.6593 GPRESSURE: 8051000 -296.146 96.7866 109.627 51.7461 -404.346 154.254 93.4456 94.0255 -65.7832 PRESSAVG: 8051000 -43.7129 -9.86757 1.24991 -9.8676 35.9913 -1.80951 1.24994 -1.8095 21.2188 GPRESSAVG: 8051000 -43.4747 -10.1254 1.10931 -9.51977 35.5912 -1.2798 1.46073 -1.90086 21.0824 TIMING: 8051000 CPU: 21190.1, 0.00263402/step Wall: 21190.1, 0.00263402/step, 1.42603 hours remaining, 210.824219 MB of memory in use. ENERGY: 8051000 637.6433 1892.6474 1825.7943 104.1247 -212046.3132 17695.6484 0.0000 0.0000 34466.1191 -155424.3359 298.3758 -189890.4551 -155321.8502 299.4957 -293.1184 -255.4251 563545.1512 4.4991 4.3996 PRESSURE: 8052000 -58.9751 72.0599 -91.0885 72.0601 -399.428 44.1542 -91.0878 44.1538 -225.865 GPRESSURE: 8052000 -15.4036 34.4173 -127.183 70.3507 -304.344 28.5345 -96.1952 17.1893 -259.022 PRESSAVG: 8052000 -12.4564 -7.82012 -7.8195 -7.82011 -0.869468 -4.95293 -7.81951 -4.9529 10.0378 GPRESSAVG: 8052000 -12.6873 -7.31447 -8.11166 -8.23381 -0.6135 -5.19953 -8.00294 -5.06961 10.053 TIMING: 8052000 CPU: 21192.7, 0.00256052/step Wall: 21192.7, 0.00256052/step, 1.38553 hours remaining, 210.824219 MB of memory in use. ENERGY: 8052000 670.1733 1944.0948 1833.8397 111.0200 -212632.3033 17882.8226 0.0000 0.0000 34615.5917 -155574.7611 299.6698 -190190.3528 -155476.9434 299.9171 -228.0892 -192.9233 563870.5450 -1.0960 -1.0826 LDB: ============= START OF LOAD BALANCING ============== 21196.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21196.7 LDB: =============== DONE WITH MIGRATION ================ 21196.7 LDB: ============= START OF LOAD BALANCING ============== 21196.9 LDB: Largest compute 5796 load 0.024211 is 20.2% of average load 0.119789 LDB: Average compute 0.001373 is 1.1% of average load 0.119789 LDB: TIME 21197 LOAD: AVG 0.119789 MAX 0.15961 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 21197 LOAD: AVG 0.119789 MAX 0.15961 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.977 MB LDB: TIME 21197 LOAD: AVG 0.119789 MAX 0.15961 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21197 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21197 PRESSURE: 8053000 -44.6245 -95.5816 49.3423 -95.5823 -15.6823 131.997 49.3406 131.999 90.6436 GPRESSURE: 8053000 -1.60071 -101.014 -17.2533 -49.7221 17.8564 120.072 82.8083 88.3191 128.239 PRESSAVG: 8053000 20.7824 -2.67465 7.79086 -2.67467 -16.0878 15.5946 7.79083 15.5946 -3.62565 GPRESSAVG: 8053000 21.0067 -2.77929 7.95353 -2.52938 -16.1128 15.5031 7.83458 15.6725 -3.48007 TIMING: 8053000 CPU: 21195.2, 0.00257126/step Wall: 21195.2, 0.00257126/step, 1.39062 hours remaining, 211.136719 MB of memory in use. ENERGY: 8053000 684.4046 1842.9101 1850.7418 106.3014 -212786.0760 18268.1885 0.0000 0.0000 34460.5725 -155572.9570 298.3278 -190033.5295 -155479.0722 299.8511 10.1122 48.1649 563101.3120 0.3563 0.4713 PRESSURE: 8054000 -210.148 -35.8702 -52.2033 -35.8712 5.48822 -62.7923 -52.2018 -62.7921 271.144 GPRESSURE: 8054000 -169.122 -7.05035 -93.8118 9.19964 43.0084 -127.854 -1.53895 -37.8897 298.86 PRESSAVG: 8054000 3.06202 8.52862 26.327 8.52862 -6.86099 22.35 26.327 22.35 16.0144 GPRESSAVG: 8054000 2.91756 8.27016 26.7532 8.23763 -6.60873 22.4168 26.4449 22.1963 16.1971 TIMING: 8054000 CPU: 21197.8, 0.00256453/step Wall: 21197.8, 0.00256453/step, 1.38627 hours remaining, 211.339844 MB of memory in use. ENERGY: 8054000 704.9020 1890.3219 1804.1983 102.8360 -213077.6514 18350.4206 0.0000 0.0000 34814.0730 -155410.8996 301.3881 -190224.9726 -155320.6086 299.6785 22.1612 57.5820 562147.3994 4.0718 4.1687 PRESSURE: 8055000 -41.1056 29.2562 72.0346 29.2564 -24.4088 -44.4955 72.0346 -44.4941 -118.116 GPRESSURE: 8055000 -21.9586 -26.6074 171.49 69.8285 2.13923 -85.9956 48.3045 -58.2423 -67.7042 PRESSAVG: 8055000 5.52372 20.0533 18.4103 20.0533 9.12441 1.76465 18.4103 1.76469 2.39538 GPRESSAVG: 8055000 5.5486 19.8828 18.2136 20.3991 9.25351 2.05683 18.3119 2.06711 2.14489 TIMING: 8055000 CPU: 21200.4, 0.00256169/step Wall: 21200.4, 0.00256169/step, 1.38402 hours remaining, 211.339844 MB of memory in use. ENERGY: 8055000 671.8378 1891.1278 1807.6545 115.7567 -213146.3878 18194.2241 0.0000 0.0000 34631.2128 -155834.5740 299.8051 -190465.7868 -155746.1778 299.4266 -61.2102 -29.1745 560374.6250 5.6812 5.6490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8055000 WRITING COORDINATES TO RESTART FILE AT STEP 8055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8056000 -168.751 74.6378 -31.924 74.6378 169.029 -31.8943 -31.9236 -31.8928 -165.376 GPRESSURE: 8056000 -196.48 53.7752 -31.1816 75.7224 191.518 -110.101 -2.74353 19.378 -78.1 PRESSAVG: 8056000 -3.52389 14.6795 20.3181 14.6795 23.9952 5.54534 20.3181 5.5453 -18.0236 GPRESSAVG: 8056000 -3.32089 15.1689 20.0038 14.5257 23.7272 5.55841 20.9653 5.29155 -17.6465 TIMING: 8056000 CPU: 21202.9, 0.00257624/step Wall: 21202.9, 0.00257624/step, 1.39117 hours remaining, 211.339844 MB of memory in use. ENERGY: 8056000 644.3812 1925.1966 1809.9516 116.3140 -212495.2428 17933.5484 0.0000 0.0000 34610.3242 -155455.5267 299.6242 -190065.8509 -155357.4423 299.6617 -55.0327 -27.6871 561925.4767 0.8159 0.9199 LDB: ============= START OF LOAD BALANCING ============== 21207 LDB: ============== END OF LOAD BALANCING =============== 21207 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21207 LDB: ============= START OF LOAD BALANCING ============== 21207.2 LDB: Largest compute 5796 load 0.023854 is 19.9% of average load 0.119845 LDB: Average compute 0.001367 is 1.1% of average load 0.119845 LDB: TIME 21207.2 LOAD: AVG 0.119845 MAX 0.160115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.797 MB LDB: TIME 21207.2 LOAD: AVG 0.119845 MAX 0.160115 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.801 MB LDB: TIME 21207.2 LOAD: AVG 0.119845 MAX 0.160115 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.801 MB LDB: ============== END OF LOAD BALANCING =============== 21207.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21207.2 PRESSURE: 8057000 -86.6283 46.2424 56.194 46.2422 185.688 43.3298 56.1948 43.331 49.8711 GPRESSURE: 8057000 -108.696 -0.241582 11.9113 86.8171 205.829 14.3765 29.0511 98.2995 162.688 PRESSAVG: 8057000 -16.496 14.9812 3.75604 14.9812 15.7943 16.7577 3.75609 16.7577 -16.3129 GPRESSAVG: 8057000 -16.311 14.4281 3.72442 15.3485 16.0663 16.6863 3.42325 16.9038 -16.6387 TIMING: 8057000 CPU: 21205.5, 0.00257552/step Wall: 21205.5, 0.00257552/step, 1.39006 hours remaining, 210.308594 MB of memory in use. ENERGY: 8057000 586.9002 1888.5440 1808.5525 99.1879 -213081.0129 18147.7435 0.0000 0.0000 34712.8367 -155837.2481 300.5117 -190550.0849 -155733.5185 299.2721 49.6435 86.6069 563321.0619 -5.6715 -5.6278 PRESSURE: 8058000 -22.6453 -69.4863 33.981 -69.4869 -196.403 141.12 33.9805 141.12 -25.8153 GPRESSURE: 8058000 20.9188 -53.4535 31.5365 -75.617 -73.6982 114.009 86.5094 223.6 -80.4445 PRESSAVG: 8058000 4.45994 23.601 42.7545 23.601 7.76062 37.4129 42.7545 37.4129 4.21456 GPRESSAVG: 8058000 4.48256 23.8107 42.614 23.4567 8.06367 37.2877 42.9683 37.5372 4.0423 TIMING: 8058000 CPU: 21208.1, 0.00256109/step Wall: 21208.1, 0.00256109/step, 1.38157 hours remaining, 210.507812 MB of memory in use. ENERGY: 8058000 635.7965 1849.7214 1808.9091 111.4705 -212979.9098 18094.4520 0.0000 0.0000 34451.3880 -156028.1723 298.2483 -190479.5603 -155933.8097 298.5882 -81.6210 -44.4080 562157.1708 5.4784 5.5295 PRESSURE: 8059000 195.625 -121.532 127.036 -121.531 177.153 55.8355 127.037 55.8336 346.55 GPRESSURE: 8059000 234.942 -138.646 27.2011 -87.3088 245.843 2.70668 186.696 50.9053 340.976 PRESSAVG: 8059000 5.19092 -8.11369 13.8055 -8.11365 -7.8417 -23.6139 13.8055 -23.6139 3.60774 GPRESSAVG: 8059000 5.1036 -7.8957 13.532 -7.87799 -7.98895 -23.4449 13.4287 -23.5152 3.81511 TIMING: 8059000 CPU: 21210.6, 0.00256176/step Wall: 21210.6, 0.00256176/step, 1.38121 hours remaining, 210.507812 MB of memory in use. ENERGY: 8059000 622.8501 1848.8487 1850.9463 103.4866 -213312.3827 18539.9866 0.0000 0.0000 34672.5571 -155673.7072 300.1630 -190346.2643 -155574.8454 298.8462 239.7763 273.9204 559932.2628 0.3190 0.3099 PRESSURE: 8060000 -45.8052 258.371 -84.835 258.371 -361.065 10.6391 -84.8361 10.6406 -69.1952 GPRESSURE: 8060000 -67.3087 211.148 -71.1016 305.929 -280.433 -30.481 -25.7201 58.6633 -19.4297 PRESSAVG: 8060000 -39.7423 6.5808 15.4582 6.58085 24.2827 1.24995 15.4582 1.24998 22.9356 GPRESSAVG: 8060000 -39.6958 6.38608 15.4185 6.33589 24.1463 1.53617 15.8168 0.737416 23.103 TIMING: 8060000 CPU: 21213.2, 0.00256681/step Wall: 21213.2, 0.00256681/step, 1.38322 hours remaining, 210.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8060000 604.4400 1876.5043 1822.9466 115.1462 -212413.4481 17729.9299 0.0000 0.0000 34491.6983 -155772.7829 298.5973 -190264.4812 -155679.4990 299.5442 -158.6883 -122.3905 563879.0531 2.4920 2.5179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8060000 WRITING COORDINATES TO RESTART FILE AT STEP 8060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21217.3 LDB: ============== END OF LOAD BALANCING =============== 21217.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21217.3 LDB: ============= START OF LOAD BALANCING ============== 21217.5 LDB: Largest compute 5796 load 0.024295 is 20.3% of average load 0.119872 LDB: Average compute 0.001362 is 1.1% of average load 0.119872 LDB: TIME 21217.5 LOAD: AVG 0.119872 MAX 0.160118 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.496 MB LDB: TIME 21217.5 LOAD: AVG 0.119872 MAX 0.160118 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.496 MB LDB: TIME 21217.5 LOAD: AVG 0.119872 MAX 0.160118 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.496 MB LDB: ============== END OF LOAD BALANCING =============== 21217.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21217.5 PRESSURE: 8061000 -131.899 -185.483 125.55 -185.482 -106.893 -205.444 125.55 -205.443 -13.8458 GPRESSURE: 8061000 -75.2901 -164.967 169.839 -109.214 -87.0888 -212.783 96.5334 -263.251 16.0487 PRESSAVG: 8061000 -16.4915 0.660762 14.4302 0.66076 27.324 2.29061 14.4302 2.2906 -2.23967 GPRESSAVG: 8061000 -16.6837 0.533181 15.105 0.436936 27.3968 2.17051 14.26 2.51548 -2.19306 TIMING: 8061000 CPU: 21215.8, 0.0026013/step Wall: 21215.8, 0.0026013/step, 1.40109 hours remaining, 209.863281 MB of memory in use. ENERGY: 8061000 666.0028 1880.7409 1815.5036 112.2711 -212792.8438 18021.0348 0.0000 0.0000 34268.2080 -156029.0828 296.6625 -190297.2907 -155936.0640 298.4171 -84.2126 -48.7767 561678.3964 2.8643 2.8400 PRESSURE: 8062000 224.51 -74.1437 91.1187 -74.1434 110.45 -30.5139 91.118 -30.5147 20.3833 GPRESSURE: 8062000 253.059 16.5367 46.656 -180.285 181.903 -43.8352 126.448 76.9997 28.7839 PRESSAVG: 8062000 17.0509 5.47931 -0.997998 5.47933 16.411 -0.322859 -0.998013 -0.322858 -14.5349 GPRESSAVG: 8062000 17.2382 5.67597 -1.52242 5.35667 16.2759 -0.212056 -1.35115 -0.647186 -14.5096 TIMING: 8062000 CPU: 21218.4, 0.00255864/step Wall: 21218.4, 0.00255864/step, 1.3774 hours remaining, 209.898438 MB of memory in use. ENERGY: 8062000 631.5490 1872.2930 1848.4437 113.1441 -213154.1870 18388.7945 0.0000 0.0000 34390.8777 -155909.0849 297.7245 -190299.9627 -155814.6986 298.3543 118.4477 154.5819 561198.8250 6.3090 6.3348 PRESSURE: 8063000 -0.227348 -181.338 166.13 -181.337 -26.4173 -73.3628 166.13 -73.3628 -87.9513 GPRESSURE: 8063000 42.1819 -220.807 140.382 -143.308 -23.4977 -78.1487 186.868 -109.924 -28.4799 PRESSAVG: 8063000 11.8211 -24.6601 3.32054 -24.6601 37.9097 -23.2433 3.32052 -23.2433 -42.2089 GPRESSAVG: 8063000 12.1221 -24.5333 3.44679 -24.3487 37.787 -23.4634 3.16166 -23.0317 -42.0995 TIMING: 8063000 CPU: 21220.9, 0.00255747/step Wall: 21220.9, 0.00255747/step, 1.37606 hours remaining, 209.898438 MB of memory in use. ENERGY: 8063000 636.6674 1839.5367 1818.0085 108.6437 -213080.7068 18205.0175 0.0000 0.0000 34477.9307 -155994.9023 298.4781 -190472.8331 -155895.1822 298.5215 -38.1986 -3.2652 561085.5919 2.5073 2.6032 PRESSURE: 8064000 -83.146 116.568 35.5648 116.569 -68.0895 -13.9779 35.5648 -13.9793 71.9877 GPRESSURE: 8064000 -64.8098 119.851 142.826 65.9192 -24.5296 -96.8474 -3.98512 14.1466 110.261 PRESSAVG: 8064000 6.98002 11.7751 20.8745 11.7752 17.4432 25.1186 20.8745 25.1186 -23.6446 GPRESSAVG: 8064000 6.92763 11.2155 20.8453 11.7382 17.5661 25.4813 21.2697 25.0594 -23.6195 TIMING: 8064000 CPU: 21223.5, 0.00255947/step Wall: 21223.5, 0.00255947/step, 1.37643 hours remaining, 209.898438 MB of memory in use. ENERGY: 8064000 612.3122 1894.3967 1819.4190 108.7754 -212779.7460 17938.6127 0.0000 0.0000 34269.7996 -156136.4304 296.6763 -190406.2300 -156039.3301 298.6668 -26.4159 6.9737 561290.7912 0.2595 0.2914 LDB: ============= START OF LOAD BALANCING ============== 21227.5 LDB: ============== END OF LOAD BALANCING =============== 21227.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21227.5 LDB: ============= START OF LOAD BALANCING ============== 21227.8 LDB: Largest compute 5796 load 0.025461 is 21.3% of average load 0.119711 LDB: Average compute 0.001363 is 1.1% of average load 0.119711 LDB: TIME 21227.8 LOAD: AVG 0.119711 MAX 0.160375 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.895 MB LDB: TIME 21227.8 LOAD: AVG 0.119711 MAX 0.160375 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: TIME 21227.8 LOAD: AVG 0.119711 MAX 0.160375 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21227.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21227.8 PRESSURE: 8065000 216.858 210.727 73.4949 210.726 72.2938 -10.0232 73.4938 -10.022 -56.2917 GPRESSURE: 8065000 203.183 190.612 13.1485 206.52 97.8458 12.822 144.217 -38.8868 38.5988 PRESSAVG: 8065000 -24.1836 -34.0173 7.18184 -34.0173 23.4066 -0.39471 7.18185 -0.394803 16.9099 GPRESSAVG: 8065000 -24.248 -34.245 7.59567 -34.1015 23.3154 -0.445534 7.24409 -0.603546 16.7077 TIMING: 8065000 CPU: 21226.1, 0.00258383/step Wall: 21226.1, 0.00258383/step, 1.38881 hours remaining, 211.089844 MB of memory in use. ENERGY: 8065000 593.8904 1902.3241 1821.7367 114.2562 -213058.4553 18365.9369 0.0000 0.0000 34728.4076 -155531.9036 300.6465 -190260.3112 -155438.4117 298.8188 77.6201 113.2093 563568.8625 5.3776 5.2584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8065000 WRITING COORDINATES TO RESTART FILE AT STEP 8065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8066000 -132.516 51.2429 -9.74163 51.2431 -95.4868 167.472 -9.74071 167.47 60.3332 GPRESSURE: 8066000 -115.174 55.6225 -33.1544 80.702 -78.3247 184.25 20.3988 218.997 135.044 PRESSAVG: 8066000 43.4566 18.5603 -6.54015 18.5603 -61.0226 18.8181 -6.54012 18.8181 8.98499 GPRESSAVG: 8066000 42.965 19.1276 -6.63096 18.0219 -60.6983 18.5149 -6.5446 18.8368 8.81754 TIMING: 8066000 CPU: 21229.5, 0.00338223/step Wall: 21229.5, 0.00338223/step, 1.81701 hours remaining, 211.292969 MB of memory in use. ENERGY: 8066000 629.3595 1887.0987 1820.4949 101.5767 -212841.2483 18124.6292 0.0000 0.0000 34431.4342 -155846.6550 298.0756 -190278.0893 -155751.7526 299.1737 -55.8897 -19.4849 562861.9632 -2.8603 -2.9719 PRESSURE: 8067000 -118.066 -121.915 19.1788 -121.915 -193.712 -100.275 19.1782 -100.275 -71.7962 GPRESSURE: 8067000 -81.9679 -110.52 -58.8816 -132.255 -217.487 -75.7357 73.0339 -30.9862 5.93753 PRESSAVG: 8067000 -16.0087 -11.0659 12.4001 -11.0659 -6.47237 0.430424 12.4001 0.430406 25.6095 GPRESSAVG: 8067000 -15.6278 -10.9777 12.7557 -11.0034 -6.83343 1.04129 11.9965 -0.0794893 25.4622 TIMING: 8067000 CPU: 21232, 0.00256317/step Wall: 21232, 0.00256317/step, 1.37628 hours remaining, 211.292969 MB of memory in use. ENERGY: 8067000 652.2673 1884.5114 1852.5986 107.5285 -213446.5600 18280.3152 0.0000 0.0000 34474.2158 -156195.1232 298.4459 -190669.3390 -156101.5815 298.7510 -127.8583 -97.8390 562193.4047 1.0428 1.0003 PRESSURE: 8068000 17.1878 -38.2323 -79.5603 -38.232 -37.6222 105.152 -79.5607 105.152 -104.326 GPRESSURE: 8068000 45.1335 23.1497 -142.465 -69.4777 -1.16892 162.819 -50.73 -3.17021 -78.8514 PRESSAVG: 8068000 5.93644 3.879 7.03632 3.87901 0.980165 17.2477 7.03634 17.2477 -8.91455 GPRESSAVG: 8068000 5.56663 4.15148 6.89227 3.61849 1.27767 16.859 7.43691 18.149 -8.8569 TIMING: 8068000 CPU: 21234.6, 0.0025579/step Wall: 21234.6, 0.0025579/step, 1.37274 hours remaining, 211.292969 MB of memory in use. ENERGY: 8068000 608.1888 1898.2783 1804.0847 115.5915 -213328.9209 18395.9066 0.0000 0.0000 34510.4293 -155996.4417 298.7594 -190506.8710 -155895.1996 297.4885 -41.5868 -11.6290 563626.6774 -0.6660 -0.6709 LDB: ============= START OF LOAD BALANCING ============== 21238.6 LDB: ============== END OF LOAD BALANCING =============== 21238.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21238.6 LDB: ============= START OF LOAD BALANCING ============== 21238.9 LDB: Largest compute 5796 load 0.024673 is 20.6% of average load 0.119765 LDB: Average compute 0.001362 is 1.1% of average load 0.119765 LDB: TIME 21238.9 LOAD: AVG 0.119765 MAX 0.162138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 21238.9 LOAD: AVG 0.119765 MAX 0.162138 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 21238.9 LOAD: AVG 0.119765 MAX 0.162138 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 21238.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21238.9 PRESSURE: 8069000 75.6464 123.691 -95.1748 123.691 131.274 -40.5224 -95.1735 -40.5253 7.84042 GPRESSURE: 8069000 67.2603 167.018 -62.7323 88.0747 136.539 -72.2325 -171.413 5.75747 114.732 PRESSAVG: 8069000 -1.30454 18.6874 27.4081 18.6874 -15.7219 22.5365 27.4081 22.5364 14.8401 GPRESSAVG: 8069000 -1.65848 18.2272 27.3941 18.8407 -15.4961 22.2838 27.0119 22.2455 15.2273 TIMING: 8069000 CPU: 21237.2, 0.0025726/step Wall: 21237.2, 0.0025726/step, 1.37991 hours remaining, 210.160156 MB of memory in use. ENERGY: 8069000 643.1660 1853.6106 1855.3047 96.2341 -213211.4498 18302.7575 0.0000 0.0000 34562.9705 -155897.4064 299.2143 -190460.3769 -155803.4982 298.8864 71.5868 106.1769 560704.5140 -0.7288 -0.6424 PRESSURE: 8070000 -5.01948 44.0959 66.8713 44.0958 -269.926 -74.4454 66.8717 -74.4448 -101.007 GPRESSURE: 8070000 4.32899 103.456 44.1161 -8.834 -217.769 -129.184 106.324 -60.6674 -61.2477 PRESSAVG: 8070000 -5.50863 -15.585 25.4292 -15.585 -1.92886 10.8091 25.4292 10.8092 4.35145 GPRESSAVG: 8070000 -5.33753 -15.2172 25.2022 -15.7561 -2.00507 11.0803 25.8201 10.6414 4.21196 TIMING: 8070000 CPU: 21239.7, 0.00256208/step Wall: 21239.7, 0.00256208/step, 1.37356 hours remaining, 210.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8070000 659.0126 1879.0846 1836.4314 99.7635 -212662.4619 18154.9426 0.0000 0.0000 34445.1554 -155588.0717 298.1944 -190033.2271 -155499.8251 299.0739 -125.3176 -91.5625 563874.0823 -1.0287 -1.0435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8070000 WRITING COORDINATES TO RESTART FILE AT STEP 8070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8071000 -406.218 101.976 48.8559 101.975 -321.679 -1.02073 48.8567 -1.01999 -110.539 GPRESSURE: 8071000 -372.77 123.04 -12.7673 45.1007 -311.616 15.6573 -50.6782 12.8204 -53.0904 PRESSAVG: 8071000 24.8588 -1.95119 6.12397 -1.95119 -13.7995 33.3703 6.12393 33.3703 -3.41826 GPRESSAVG: 8071000 24.9463 -2.32835 6.14341 -1.94796 -14.0699 33.1325 6.42147 33.7743 -3.43824 TIMING: 8071000 CPU: 21242.3, 0.00257392/step Wall: 21242.3, 0.00257392/step, 1.37919 hours remaining, 210.203125 MB of memory in use. ENERGY: 8071000 671.0793 1871.5163 1826.6515 99.7416 -212507.0480 17871.7418 0.0000 0.0000 34555.8192 -155610.4983 299.1524 -190166.3175 -155513.1246 299.5870 -279.4787 -245.8254 563473.7675 2.5470 2.4794 PRESSURE: 8072000 34.6207 -168.159 -46.5154 -168.16 -154.759 33.6198 -46.5165 33.6211 -187.902 GPRESSURE: 8072000 22.6992 -128.881 -33.2699 -131.523 -28.9918 81.5588 -38.785 25.0223 -191.236 PRESSAVG: 8072000 12.6408 15.062 -12.7286 15.062 -4.30638 5.75721 -12.7286 5.75718 -3.93004 GPRESSAVG: 8072000 12.3871 15.2129 -13.0477 15.0419 -3.96201 5.97917 -12.8553 5.74759 -3.95431 TIMING: 8072000 CPU: 21244.8, 0.00255582/step Wall: 21244.8, 0.00255582/step, 1.36879 hours remaining, 210.203125 MB of memory in use. ENERGY: 8072000 621.0211 1874.7366 1832.2033 117.2345 -212778.9156 18063.4296 0.0000 0.0000 34634.9068 -155635.3837 299.8370 -190270.2905 -155544.4685 299.3591 -102.6802 -65.8428 563977.0992 1.4681 1.4903 LDB: ============= START OF LOAD BALANCING ============== 21248.9 LDB: ============== END OF LOAD BALANCING =============== 21248.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21248.9 LDB: ============= START OF LOAD BALANCING ============== 21249.1 LDB: Largest compute 5796 load 0.024997 is 20.9% of average load 0.119693 LDB: Average compute 0.001366 is 1.1% of average load 0.119693 LDB: TIME 21249.1 LOAD: AVG 0.119693 MAX 0.160785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.086 MB LDB: TIME 21249.1 LOAD: AVG 0.119693 MAX 0.160785 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: TIME 21249.1 LOAD: AVG 0.119693 MAX 0.160785 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: ============== END OF LOAD BALANCING =============== 21249.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21249.1 PRESSURE: 8073000 30.7095 156.884 128.289 156.884 187.556 -133.109 128.289 -133.108 78.0274 GPRESSURE: 8073000 62.1147 83.7924 120.261 201.188 229.623 -209.536 81.2491 -113.833 103.524 PRESSAVG: 8073000 22.3271 -4.65602 -4.47132 -4.656 7.32568 -29.0284 -4.4713 -29.0284 -21.0604 GPRESSAVG: 8073000 22.4343 -4.57691 -4.37481 -4.66544 7.25071 -28.9794 -4.36258 -29.1796 -21.1781 TIMING: 8073000 CPU: 21247.4, 0.00257204/step Wall: 21247.4, 0.00257204/step, 1.37676 hours remaining, 210.031250 MB of memory in use. ENERGY: 8073000 629.4290 1885.4653 1842.3422 94.5745 -213168.5976 18453.4431 0.0000 0.0000 34501.9754 -155761.3682 298.6863 -190263.3436 -155676.2275 299.0510 98.7642 131.7539 561166.9986 2.8641 2.8356 PRESSURE: 8074000 -136.113 14.7753 -37.1544 14.7745 -48.1933 87.3016 -37.154 87.3014 33.1351 GPRESSURE: 8074000 -124.159 -28.1886 -15.244 28.36 24.6164 23.5279 -37.3735 -3.65422 61.5431 PRESSAVG: 8074000 -19.9471 -25.199 -40.1873 -25.199 18.6779 -13.3801 -40.1873 -13.3801 -7.00729 GPRESSAVG: 8074000 -19.8813 -25.3547 -39.9326 -25.2938 18.8393 -13.7105 -40.884 -13.4443 -7.25466 TIMING: 8074000 CPU: 21250, 0.00256784/step Wall: 21250, 0.00256784/step, 1.37379 hours remaining, 210.031250 MB of memory in use. ENERGY: 8074000 664.9130 1870.1969 1822.5476 98.9635 -213885.2682 18533.6568 0.0000 0.0000 34760.3071 -156134.6833 300.9226 -190894.9904 -156041.4743 298.7768 -50.3904 -12.6664 560763.2612 -2.7588 -2.7655 PRESSURE: 8075000 -487.137 12.5166 -16.6244 12.5145 240.565 4.55162 -16.6249 4.55105 3.96632 GPRESSURE: 8075000 -448.4 58.4688 -21.0048 73.457 279.583 55.3382 -15.4015 23.1581 1.89206 PRESSAVG: 8075000 10.9177 -30.317 -18.4842 -30.317 -0.567573 -10.7566 -18.4842 -10.7567 -0.625517 GPRESSAVG: 8075000 10.9705 -30.3845 -18.6809 -30.4087 -0.876045 -9.99028 -18.4285 -10.7495 -0.515676 TIMING: 8075000 CPU: 21252.6, 0.00259221/step Wall: 21252.6, 0.00259221/step, 1.38611 hours remaining, 210.031250 MB of memory in use. ENERGY: 8075000 640.4916 1940.5698 1848.2873 109.1781 -212979.9169 18088.4788 0.0000 0.0000 34523.4491 -155829.4621 298.8722 -190352.9112 -155730.5698 298.6408 -80.8688 -55.6419 561916.6972 3.2416 3.1929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8075000 WRITING COORDINATES TO RESTART FILE AT STEP 8075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8076000 245.63 54.1 30.94 54.0997 3.04188 225.297 30.9411 225.298 -58.3682 GPRESSURE: 8076000 276.838 12.3733 -37.6776 8.92546 29.3779 225.391 69.4276 220.379 -8.9417 PRESSAVG: 8076000 -16.9592 13.0859 -20.3512 13.0858 -14.3257 10.9349 -20.3512 10.9349 31.9056 GPRESSAVG: 8076000 -16.7369 12.978 -19.6963 13.3382 -14.3229 10.8349 -20.2011 10.3902 31.8911 TIMING: 8076000 CPU: 21255.2, 0.00257939/step Wall: 21255.2, 0.00257939/step, 1.37854 hours remaining, 210.031250 MB of memory in use. ENERGY: 8076000 614.0005 1905.4449 1831.1034 116.4962 -212597.3990 18296.8799 0.0000 0.0000 34379.6053 -155453.8688 297.6269 -189833.4741 -155357.7207 298.8998 63.4345 99.0914 561902.0390 0.2069 0.2771 LDB: ============= START OF LOAD BALANCING ============== 21259.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21259.2 LDB: =============== DONE WITH MIGRATION ================ 21259.2 LDB: ============= START OF LOAD BALANCING ============== 21259.4 LDB: Largest compute 5796 load 0.025389 is 21.2% of average load 0.119818 LDB: Average compute 0.001373 is 1.1% of average load 0.119818 LDB: TIME 21259.4 LOAD: AVG 0.119818 MAX 0.160874 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 21259.4 LOAD: AVG 0.119818 MAX 0.160874 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: TIME 21259.4 LOAD: AVG 0.119818 MAX 0.160874 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21259.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21259.4 PRESSURE: 8077000 -54.0747 -69.1508 -85.3362 -69.1506 41.9284 71.1338 -85.3365 71.1342 296.855 GPRESSURE: 8077000 16.3689 -38.7472 -136.467 -64.5368 94.8505 54.1461 -89.8938 129.064 267.78 PRESSAVG: 8077000 -5.29335 41.756 -14.7907 41.756 -15.0999 -16.2212 -14.7907 -16.2212 23.8791 GPRESSAVG: 8077000 -5.11049 41.9153 -15.4284 41.4478 -15.1668 -15.9287 -14.4704 -16.17 23.8987 TIMING: 8077000 CPU: 21257.7, 0.00257311/step Wall: 21257.7, 0.00257311/step, 1.37447 hours remaining, 210.066406 MB of memory in use. ENERGY: 8077000 686.6496 1910.7795 1787.0943 112.3477 -212963.4909 18302.6482 0.0000 0.0000 34554.7291 -155609.2425 299.1429 -190163.9716 -155522.9351 299.7864 94.9030 126.3333 560309.4496 1.1619 1.2072 PRESSURE: 8078000 507.579 -148.725 62.021 -148.725 270.977 40.4776 62.0192 40.4771 89.5996 GPRESSURE: 8078000 553.774 -291.809 -3.15797 -88.9631 286.176 -16.8686 163.611 55.4112 136.134 PRESSAVG: 8078000 -20.7568 39.6602 -7.14717 39.6602 -20.3479 -6.00973 -7.14718 -6.00973 29.819 GPRESSAVG: 8078000 -21.0497 40.0459 -7.30048 39.5647 -20.1542 -6.45912 -6.94022 -5.86253 29.9579 TIMING: 8078000 CPU: 21260.3, 0.00258937/step Wall: 21260.3, 0.00258937/step, 1.38244 hours remaining, 210.066406 MB of memory in use. ENERGY: 8078000 657.6633 1919.9337 1814.6613 103.4841 -213615.2507 18653.7111 0.0000 0.0000 34627.1267 -155838.6705 299.7697 -190465.7972 -155739.4610 298.9844 289.3852 325.3612 561394.2047 -3.7619 -3.7487 PRESSURE: 8079000 -137.612 63.7752 -8.2879 63.7746 -12.6642 -138.172 -8.28851 -138.171 -147.568 GPRESSURE: 8079000 -102.935 81.5083 3.11497 141.626 32.3013 -132.485 42.1822 -150.024 -125.49 PRESSAVG: 8079000 35.4647 13.0778 -7.76812 13.0778 15.6821 2.08717 -7.7681 2.08719 -45.3108 GPRESSAVG: 8079000 35.4782 12.7658 -7.30628 13.241 15.4629 2.20046 -7.88399 1.83198 -45.3002 TIMING: 8079000 CPU: 21262.9, 0.00256717/step Wall: 21262.9, 0.00256717/step, 1.36987 hours remaining, 210.066406 MB of memory in use. ENERGY: 8079000 641.3895 1869.9436 1823.6485 108.4810 -212992.2453 18142.8112 0.0000 0.0000 34510.0588 -155895.9126 298.7562 -190405.9714 -155795.5090 298.6662 -99.2812 -65.3748 562957.4145 1.9453 1.8803 PRESSURE: 8080000 -63.6518 21.8437 -67.5085 21.8433 -290.558 69.5012 -67.5075 69.5019 -55.9817 GPRESSURE: 8080000 -26.8353 14.7944 -134.759 24.0091 -232.669 146.578 -106.133 57.3388 -58.9968 PRESSAVG: 8080000 -38.7936 11.6727 30.9337 11.6727 15.3029 -3.33393 30.9338 -3.33391 33.8628 GPRESSAVG: 8080000 -38.7629 11.6604 30.9437 11.3553 15.244 -3.06096 30.7555 -2.90815 33.9556 TIMING: 8080000 CPU: 21265.5, 0.00256706/step Wall: 21265.5, 0.00256706/step, 1.3691 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8080000 663.9682 1909.0589 1830.6803 120.6175 -213025.1927 18216.9596 0.0000 0.0000 34506.3655 -155777.5427 298.7243 -190283.9082 -155682.2024 299.2716 -136.7304 -106.1671 563713.4034 3.4573 3.4789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8080000 WRITING COORDINATES TO RESTART FILE AT STEP 8080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21269.9 LDB: ============== END OF LOAD BALANCING =============== 21269.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21269.9 LDB: ============= START OF LOAD BALANCING ============== 21270.2 LDB: Largest compute 5796 load 0.023436 is 19.6% of average load 0.119779 LDB: Average compute 0.001371 is 1.1% of average load 0.119779 LDB: TIME 21270.2 LOAD: AVG 0.119779 MAX 0.160904 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.629 MB LDB: TIME 21270.2 LOAD: AVG 0.119779 MAX 0.160904 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.832 MB LDB: TIME 21270.2 LOAD: AVG 0.119779 MAX 0.160904 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21270.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21270.2 PRESSURE: 8081000 -95.7671 85.5578 -103.743 85.5572 -177.675 96.6009 -103.744 96.5991 -191.145 GPRESSURE: 8081000 -70.3674 68.069 -42.9526 62.8131 -118.387 148.299 -100.981 55.6026 -173.966 PRESSAVG: 8081000 -8.78387 12.8999 8.12211 12.8999 -0.815189 8.59514 8.12208 8.59521 2.06483 GPRESSAVG: 8081000 -8.74452 12.7346 7.73977 12.9363 -0.792497 8.40593 8.49172 8.68261 1.89389 TIMING: 8081000 CPU: 21268.5, 0.00300606/step Wall: 21268.5, 0.00300606/step, 1.6024 hours remaining, 211.914062 MB of memory in use. ENERGY: 8081000 629.3570 1882.2038 1845.3494 116.2167 -212601.5372 17933.4450 0.0000 0.0000 34604.1773 -155590.7878 299.5710 -190194.9652 -155498.2590 299.2985 -154.8622 -120.9068 563953.2323 -2.5114 -2.5477 PRESSURE: 8082000 67.3232 -83.2046 -2.76746 -83.2048 193.042 -74.0774 -2.76749 -74.078 77.4604 GPRESSURE: 8082000 104.861 -135.228 -20.0725 -73.3854 229.008 -61.1027 -27.9708 -77.0823 116.146 PRESSAVG: 8082000 11.662 -2.05781 -50.553 -2.05777 8.84681 18.6563 -50.553 18.6563 -19.6575 GPRESSAVG: 8082000 11.7075 -1.78559 -50.1864 -2.03392 8.81513 19.0002 -51.256 18.4958 -19.6154 TIMING: 8082000 CPU: 21271, 0.0025693/step Wall: 21271, 0.0025693/step, 1.36887 hours remaining, 211.914062 MB of memory in use. ENERGY: 8082000 652.6061 1888.2343 1828.8571 97.8130 -212877.3851 18537.8333 0.0000 0.0000 34573.5656 -155298.4759 299.3060 -189872.0415 -155206.3415 299.7644 112.6086 150.0049 564559.1380 0.2838 0.3024 PRESSURE: 8083000 -53.4985 -16.0153 -106.676 -16.0155 260.12 -195.937 -106.675 -195.938 102.925 GPRESSURE: 8083000 -35.5782 -35.6391 16.3778 12.7156 303.13 -272.146 -166.416 -101.391 146.306 PRESSAVG: 8083000 26.7009 2.15591 -3.07231 2.15585 8.70352 -8.80868 -3.07232 -8.80869 -40.7911 GPRESSAVG: 8083000 26.5445 2.29957 -3.14444 1.96238 8.86875 -9.07853 -2.81797 -8.71477 -40.7526 TIMING: 8083000 CPU: 21273.6, 0.0025646/step Wall: 21273.6, 0.0025646/step, 1.36565 hours remaining, 211.914062 MB of memory in use. ENERGY: 8083000 586.5974 1910.2915 1848.8154 95.7848 -212518.2393 18206.5072 0.0000 0.0000 34413.0550 -155457.1880 297.9165 -189870.2430 -155372.1430 299.3225 103.1822 137.9528 563338.3310 -1.7956 -1.7798 PRESSURE: 8084000 7.39842 78.5015 -1.80558 78.5012 -187.133 2.92957 -1.80634 2.92885 -129.983 GPRESSURE: 8084000 51.3833 126.57 -40.2113 73 -179.201 8.12078 44.1564 59.6223 -82.654 PRESSAVG: 8084000 -3.8055 -8.63683 -17.436 -8.6368 2.66703 -2.77068 -17.436 -2.77066 -2.66027 GPRESSAVG: 8084000 -3.89322 -8.56678 -17.5006 -8.26377 2.63781 -2.88434 -17.4665 -2.66551 -2.81505 TIMING: 8084000 CPU: 21276.2, 0.00256125/step Wall: 21276.2, 0.00256125/step, 1.36315 hours remaining, 211.914062 MB of memory in use. ENERGY: 8084000 653.3919 1944.9510 1829.1119 105.9464 -212459.6256 18224.9624 0.0000 0.0000 34376.3940 -155324.8681 297.5991 -189701.2620 -155234.2058 299.3490 -103.2392 -70.1573 564263.5011 -1.2662 -1.3568 LDB: ============= START OF LOAD BALANCING ============== 21280.2 LDB: ============== END OF LOAD BALANCING =============== 21280.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21280.2 LDB: ============= START OF LOAD BALANCING ============== 21280.4 LDB: Largest compute 5796 load 0.023874 is 19.9% of average load 0.119749 LDB: Average compute 0.001371 is 1.1% of average load 0.119749 LDB: TIME 21280.4 LOAD: AVG 0.119749 MAX 0.164383 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.691 MB LDB: TIME 21280.4 LOAD: AVG 0.119749 MAX 0.164383 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: TIME 21280.4 LOAD: AVG 0.119749 MAX 0.164383 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: ============== END OF LOAD BALANCING =============== 21280.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21280.4 PRESSURE: 8085000 -285.497 5.94221 112.636 5.94351 46.7506 138.661 112.636 138.661 -167.287 GPRESSURE: 8085000 -259.448 40.8131 90.5405 -42.4037 53.8536 241.207 26.5602 31.2514 -100.507 PRESSAVG: 8085000 25.3478 12.1208 31.7511 12.1208 -2.76664 -4.47236 31.7511 -4.47236 -9.52648 GPRESSAVG: 8085000 25.3081 11.9945 31.6821 11.7704 -2.71862 -4.4313 31.658 -4.26116 -9.47332 TIMING: 8085000 CPU: 21278.7, 0.00258118/step Wall: 21278.7, 0.00258118/step, 1.37305 hours remaining, 210.886719 MB of memory in use. ENERGY: 8085000 650.1849 1876.2690 1809.9647 99.9985 -212687.9395 18020.7040 0.0000 0.0000 34501.8041 -155729.0142 298.6848 -190230.8183 -155630.3931 299.6456 -135.3445 -102.0340 562458.5198 4.3516 4.3720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8085000 WRITING COORDINATES TO RESTART FILE AT STEP 8085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8086000 -191.685 28.999 -110.591 29.0001 114.579 61.3444 -110.591 61.3445 22.2796 GPRESSURE: 8086000 -185.03 92.561 -136.387 63.9847 170.75 87.1285 -54.2585 37.6648 58.4733 PRESSAVG: 8086000 -49.5571 19.2276 26.0555 19.2276 21.3366 13.244 26.0555 13.244 20.4181 GPRESSAVG: 8086000 -49.3144 19.0922 26.3123 19.3822 21.4957 13.8388 25.8246 13.0919 20.3374 TIMING: 8086000 CPU: 21281.3, 0.00257637/step Wall: 21281.3, 0.00257637/step, 1.36977 hours remaining, 211.089844 MB of memory in use. ENERGY: 8086000 682.5559 1889.8557 1841.7228 113.8962 -213233.7231 18377.8829 0.0000 0.0000 34425.8559 -155901.9538 298.0273 -190327.8097 -155800.3663 299.0826 -18.2753 14.7310 563276.3236 -2.6008 -2.4938 PRESSURE: 8087000 -163.426 -58.618 -4.08006 -58.617 -252.759 128.573 -4.08043 128.573 -152.429 GPRESSURE: 8087000 -95.2749 -85.0699 -43.1413 -81.1867 -240.14 164.951 -13.8814 116.832 -138.3 PRESSAVG: 8087000 -23.7634 14.4858 11.3354 14.4858 -17.1594 21.5303 11.3354 21.5303 40.6792 GPRESSAVG: 8087000 -23.7364 14.3081 11.1445 14.2602 -17.3439 21.105 11.2756 21.3768 40.7136 TIMING: 8087000 CPU: 21283.9, 0.00256545/step Wall: 21283.9, 0.00256545/step, 1.36325 hours remaining, 211.089844 MB of memory in use. ENERGY: 8087000 639.2989 1882.3000 1829.2078 98.4706 -212628.8102 17998.5584 0.0000 0.0000 34687.1754 -155493.7991 300.2895 -190180.9745 -155400.6142 299.3557 -189.5380 -157.9052 563800.0805 -0.0812 -0.1223 PRESSURE: 8088000 -200.035 8.79678 126.622 8.79645 -242.78 11.5103 126.623 11.5109 64.277 GPRESSURE: 8088000 -129.046 -4.4888 198.621 136.478 -195.565 76.4891 -63.9635 14.2162 48.8247 PRESSAVG: 8088000 -13.5566 -4.47235 25.9382 -4.47232 2.8552 0.388736 25.9382 0.388732 12.7431 GPRESSAVG: 8088000 -13.9264 -4.67585 25.7819 -3.90767 2.96146 0.420683 25.7701 0.744835 12.9693 TIMING: 8088000 CPU: 21286.4, 0.0025716/step Wall: 21286.4, 0.0025716/step, 1.36581 hours remaining, 211.089844 MB of memory in use. ENERGY: 8088000 651.7820 1866.6696 1819.5566 108.3361 -212634.7665 17874.6379 0.0000 0.0000 34668.8116 -155644.9725 300.1306 -190313.7841 -155544.9212 299.4593 -126.1792 -91.9288 562115.6413 0.6806 0.6681 LDB: ============= START OF LOAD BALANCING ============== 21290.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21290.5 LDB: =============== DONE WITH MIGRATION ================ 21290.5 LDB: ============= START OF LOAD BALANCING ============== 21290.7 LDB: Largest compute 5796 load 0.024449 is 20.4% of average load 0.119839 LDB: Average compute 0.001361 is 1.1% of average load 0.119839 LDB: TIME 21290.7 LOAD: AVG 0.119839 MAX 0.165335 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 21290.7 LOAD: AVG 0.119839 MAX 0.165335 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: TIME 21290.7 LOAD: AVG 0.119839 MAX 0.165335 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21290.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21290.7 PRESSURE: 8089000 -112.737 3.9322 190.067 3.93161 -33.3838 -44.0219 190.068 -44.0218 -107.232 GPRESSURE: 8089000 -102.131 -24.3982 98.6158 9.27659 -5.18055 -21.0877 182.729 -108.583 -45.6914 PRESSAVG: 8089000 -46.7478 29.653 -13.7981 29.6529 24.0406 -4.61792 -13.7981 -4.61788 44.3086 GPRESSAVG: 8089000 -46.4568 29.6646 -13.8668 29.4554 24.0401 -4.11127 -13.9488 -4.77645 44.1858 TIMING: 8089000 CPU: 21289, 0.00257876/step Wall: 21289, 0.00257876/step, 1.36889 hours remaining, 209.589844 MB of memory in use. ENERGY: 8089000 657.5919 1881.9575 1819.6551 122.5628 -212483.8730 17946.1929 0.0000 0.0000 34428.8582 -155627.0545 298.0533 -190055.9127 -155533.3491 299.4392 -84.4510 -51.0011 562459.8102 7.2004 7.2564 PRESSURE: 8090000 -61.0217 85.2013 -12.9837 85.2008 -53.5747 -92.3007 -12.9826 -92.3013 -89.5617 GPRESSURE: 8090000 -81.9424 101.072 49.8925 102.617 21.2542 -112.263 -50.8405 -91.8888 -40.7254 PRESSAVG: 8090000 -11.7208 12.5265 -11.7616 12.5265 -3.37938 17.4258 -11.7616 17.4258 31.6569 GPRESSAVG: 8090000 -11.6993 12.8856 -11.5396 12.8442 -3.15953 17.0566 -11.5315 17.385 31.1916 TIMING: 8090000 CPU: 21291.6, 0.00256303/step Wall: 21291.6, 0.00256303/step, 1.35983 hours remaining, 209.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8090000 640.4654 1907.4740 1830.2645 96.5891 -212545.7352 17952.9486 0.0000 0.0000 34523.2491 -155594.7443 298.8704 -190117.9934 -155501.7528 299.9669 -68.0527 -33.8045 562919.4779 5.5189 5.4443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8090000 WRITING COORDINATES TO RESTART FILE AT STEP 8090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8091000 -444.358 111.278 77.8274 111.278 107.996 -192.614 77.8278 -192.615 -156.439 GPRESSURE: 8091000 -450.666 170.521 21.6398 -13.9908 140.746 -164.102 86.571 -220.091 -85.654 PRESSAVG: 8091000 6.54189 -17.5713 -0.771016 -17.5713 6.17093 -46.392 -0.771001 -46.392 -8.44793 GPRESSAVG: 8091000 6.30758 -17.2237 -1.03035 -18.0896 6.08306 -46.0565 -0.923518 -46.8327 -8.23768 TIMING: 8091000 CPU: 21294.2, 0.00258352/step Wall: 21294.2, 0.00258352/step, 1.36998 hours remaining, 209.589844 MB of memory in use. ENERGY: 8091000 635.7639 1857.1299 1834.7422 106.7731 -212633.7867 17955.9251 0.0000 0.0000 34475.6276 -155767.8249 298.4582 -190243.4525 -155671.3824 299.1130 -164.2669 -131.8581 561897.4172 1.4216 1.3843 PRESSURE: 8092000 -52.307 -10.4922 -17.9967 -10.4905 -156.544 -52.6328 -17.9959 -52.6338 -133.688 GPRESSURE: 8092000 -66.794 -10.1729 -71.4614 7.33707 -71.368 -41.7376 -72.189 -73.6572 -109.942 PRESSAVG: 8092000 -19.8447 10.0016 20.7919 10.0016 -7.72721 2.8913 20.7919 2.89127 23.8786 GPRESSAVG: 8092000 -19.6444 9.75977 20.6934 9.87737 -7.91498 3.24388 20.6427 3.10916 23.9835 TIMING: 8092000 CPU: 21296.7, 0.00255636/step Wall: 21296.7, 0.00255636/step, 1.35487 hours remaining, 209.589844 MB of memory in use. ENERGY: 8092000 662.6880 1920.6649 1844.5599 110.8429 -212772.6087 18038.4490 0.0000 0.0000 34362.1120 -155833.2919 297.4754 -190195.4039 -155740.4681 298.3975 -114.1797 -82.7014 563181.5121 -1.2311 -1.1920 LDB: ============= START OF LOAD BALANCING ============== 21300.7 LDB: ============== END OF LOAD BALANCING =============== 21300.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21300.7 LDB: ============= START OF LOAD BALANCING ============== 21301 LDB: Largest compute 5796 load 0.022988 is 19.2% of average load 0.119753 LDB: Average compute 0.001358 is 1.1% of average load 0.119753 LDB: TIME 21301 LOAD: AVG 0.119753 MAX 0.162306 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.781 MB LDB: TIME 21301 LOAD: AVG 0.119753 MAX 0.162306 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: TIME 21301 LOAD: AVG 0.119753 MAX 0.162306 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21301 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21301 PRESSURE: 8093000 -294.43 82.3211 -58.1332 82.3206 -17.7069 -7.06292 -58.1333 -7.06524 -203.433 GPRESSURE: 8093000 -276.768 79.5383 -137.42 68.9546 -5.51256 13.1184 -12.3342 -2.77802 -135.039 PRESSAVG: 8093000 22.8123 36.8932 -14.6663 36.8932 22.6789 -11.5749 -14.6663 -11.5749 -48.568 GPRESSAVG: 8093000 22.7823 37.0962 -14.95 37.0555 23.0727 -11.8082 -14.5279 -11.4901 -48.9265 TIMING: 8093000 CPU: 21299.3, 0.00257377/step Wall: 21299.3, 0.00257377/step, 1.36338 hours remaining, 210.089844 MB of memory in use. ENERGY: 8093000 623.6710 1868.2906 1833.2868 122.1890 -212530.6776 17730.4001 0.0000 0.0000 34588.3298 -155764.5103 299.4338 -190352.8401 -155667.7917 298.6542 -171.8567 -139.1065 561303.2121 -1.0256 -1.0238 PRESSURE: 8094000 -12.2686 -50.5905 -17.8682 -50.5911 -139.729 63.0051 -17.8675 63.0053 82.1366 GPRESSURE: 8094000 9.55979 -67.3256 -14.4322 -41.6074 -105.419 -41.3497 -48.7723 85.8029 133.106 PRESSAVG: 8094000 36.0572 8.62493 27.6822 8.62495 -49.0132 -9.61325 27.6822 -9.61323 7.83501 GPRESSAVG: 8094000 35.9462 8.33438 27.7995 8.84221 -48.895 -9.64946 27.942 -9.52725 7.92679 TIMING: 8094000 CPU: 21301.9, 0.00256149/step Wall: 21301.9, 0.00256149/step, 1.35616 hours remaining, 210.292969 MB of memory in use. ENERGY: 8094000 656.8853 1841.1685 1831.5771 97.1816 -213165.1486 18287.4876 0.0000 0.0000 34680.1114 -155770.7371 300.2284 -190450.8485 -155671.6450 299.2805 -23.2870 12.4156 561794.3872 -1.7070 -1.6740 PRESSURE: 8095000 -229.334 41.931 -108.437 41.9316 -451.483 -32.6122 -108.437 -32.613 -315.261 GPRESSURE: 8095000 -156.298 -4.67961 -96.4367 47.3295 -453.91 -6.65922 -47.2426 -23.7348 -297.174 PRESSAVG: 8095000 -9.88963 12.0771 21.5109 12.077 11.0542 -11.0203 21.5109 -11.0203 2.37254 GPRESSAVG: 8095000 -9.97159 12.2847 21.4362 12.0266 11.3295 -10.9301 21.3707 -10.9081 2.36682 TIMING: 8095000 CPU: 21304.4, 0.00256246/step Wall: 21304.4, 0.00256246/step, 1.35597 hours remaining, 210.292969 MB of memory in use. ENERGY: 8095000 670.0485 1921.2093 1824.3276 115.8842 -212278.3483 17723.2434 0.0000 0.0000 34418.7056 -155604.9296 297.9654 -190023.6352 -155509.9675 299.6635 -332.0260 -302.4607 563514.2241 1.1790 1.2416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8095000 WRITING COORDINATES TO RESTART FILE AT STEP 8095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8096000 -183.514 153.329 5.22827 153.329 171.372 97.034 5.22704 97.0338 -188.568 GPRESSURE: 8096000 -138.528 156.289 95.984 129.364 144.134 135.255 -35.6304 39.4311 -103.705 PRESSAVG: 8096000 -2.12279 14.3271 -19.1653 14.3271 -5.44324 -14.2127 -19.1653 -14.2128 13.0293 GPRESSAVG: 8096000 -1.82872 13.4417 -19.3675 14.4052 -5.81747 -14.298 -19.3154 -14.0953 13.3324 TIMING: 8096000 CPU: 21307.1, 0.0026427/step Wall: 21307.1, 0.0026427/step, 1.3977 hours remaining, 210.292969 MB of memory in use. ENERGY: 8096000 626.3116 1948.5246 1816.7456 115.9548 -212645.9950 17880.2979 0.0000 0.0000 34706.9548 -155551.2058 300.4608 -190258.1606 -155458.2147 299.7241 -66.9035 -32.6999 562037.5519 1.8211 1.8954 LDB: ============= START OF LOAD BALANCING ============== 21311.1 LDB: ============== END OF LOAD BALANCING =============== 21311.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21311.1 LDB: ============= START OF LOAD BALANCING ============== 21311.3 LDB: Largest compute 5796 load 0.023359 is 19.5% of average load 0.119770 LDB: Average compute 0.001362 is 1.1% of average load 0.119770 LDB: TIME 21311.3 LOAD: AVG 0.11977 MAX 0.161677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 21311.3 LOAD: AVG 0.11977 MAX 0.161677 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: TIME 21311.3 LOAD: AVG 0.11977 MAX 0.161677 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: ============== END OF LOAD BALANCING =============== 21311.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21311.4 PRESSURE: 8097000 -129.725 29.6766 154.727 29.6775 -75.4595 74.4628 154.727 74.4625 -84.4354 GPRESSURE: 8097000 -91.8365 47.1484 61.2898 -45.8477 -73.5488 107.537 136.532 116.102 -25.6857 PRESSAVG: 8097000 -21.3589 3.0017 0.3779 3.00173 9.67371 5.29256 0.377919 5.29258 7.19385 GPRESSAVG: 8097000 -21.5183 3.61455 0.939749 2.69159 10.0222 5.57527 0.225167 5.28549 7.08399 TIMING: 8097000 CPU: 21309.6, 0.00257701/step Wall: 21309.6, 0.00257701/step, 1.36224 hours remaining, 210.765625 MB of memory in use. ENERGY: 8097000 625.8888 1882.8385 1828.7982 104.5586 -212594.7947 18014.5476 0.0000 0.0000 34545.4789 -155592.6841 299.0629 -190138.1630 -155498.9925 299.0760 -96.5400 -63.6903 564559.3005 -1.4971 -1.4707 PRESSURE: 8098000 -223.5 -165.172 -8.74579 -165.172 300.013 -133.929 -8.7455 -133.929 12.1254 GPRESSURE: 8098000 -176.817 -157.444 -37.9328 -154.812 317.782 -40.5865 33.3387 -144.547 51.6495 PRESSAVG: 8098000 10.1992 28.1025 -10.9882 28.1025 -12.0185 -23.5403 -10.9882 -23.5403 -17.6267 GPRESSAVG: 8098000 9.98715 28.1145 -11.2341 28.6841 -11.9466 -23.823 -10.7976 -23.9713 -17.2865 TIMING: 8098000 CPU: 21312.2, 0.00256303/step Wall: 21312.2, 0.00256303/step, 1.35413 hours remaining, 210.765625 MB of memory in use. ENERGY: 8098000 629.6632 1894.1297 1831.1187 101.1709 -212786.4224 18196.1989 0.0000 0.0000 34620.7366 -155513.4044 299.7144 -190134.1411 -155417.0127 299.7302 29.5461 64.2048 560816.6860 -6.4820 -6.4153 PRESSURE: 8099000 60.3072 140.13 -27.6781 140.128 -36.233 67.9182 -27.6776 67.919 304.376 GPRESSURE: 8099000 134.952 62.1272 40.8849 159.127 -31.2842 -17.492 -18.2132 67.1397 320.485 PRESSAVG: 8099000 -55.4746 38.3223 -10.2286 38.3223 5.25428 21.2674 -10.2286 21.2674 33.6227 GPRESSAVG: 8099000 -55.1736 37.8914 -10.1183 37.913 5.19277 21.1197 -10.2262 21.577 33.4738 TIMING: 8099000 CPU: 21314.8, 0.00256814/step Wall: 21314.8, 0.00256814/step, 1.35612 hours remaining, 210.765625 MB of memory in use. ENERGY: 8099000 641.8869 1909.1745 1830.4681 117.1537 -213146.4623 18367.8273 0.0000 0.0000 34527.1411 -155752.8107 298.9041 -190279.9518 -155660.5949 299.5016 109.4835 141.3840 562955.5588 -5.5325 -5.5024 PRESSURE: 8100000 -88.8986 -23.9831 -99.1503 -23.9838 35.0255 149.842 -99.15 149.843 71.4868 GPRESSURE: 8100000 -69.988 -48.4664 -82.2797 16.8903 110.042 135.993 -81.7028 165.976 83.8874 PRESSAVG: 8100000 -26.5181 3.43962 -18.8035 3.43963 4.86427 -4.5618 -18.8035 -4.56186 14.3447 GPRESSAVG: 8100000 -26.7325 3.52445 -18.7625 3.17471 4.92725 -4.46288 -19.3438 -4.61758 14.379 TIMING: 8100000 CPU: 21317.4, 0.00257364/step Wall: 21317.4, 0.00257364/step, 1.35831 hours remaining, 210.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8100000 679.5096 1816.5266 1848.3928 108.2829 -213239.6979 18511.8892 0.0000 0.0000 34565.8361 -155709.2608 299.2391 -190275.0969 -155616.8065 298.9026 5.8712 41.3137 564199.2004 -2.4364 -2.4754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8100000 WRITING COORDINATES TO RESTART FILE AT STEP 8100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21321.4 LDB: ============== END OF LOAD BALANCING =============== 21321.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21321.4 LDB: ============= START OF LOAD BALANCING ============== 21321.7 LDB: Largest compute 5796 load 0.023981 is 20.0% of average load 0.119798 LDB: Average compute 0.001358 is 1.1% of average load 0.119798 LDB: TIME 21321.7 LOAD: AVG 0.119798 MAX 0.163756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 21321.7 LOAD: AVG 0.119798 MAX 0.163756 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: TIME 21321.7 LOAD: AVG 0.119798 MAX 0.163756 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: ============== END OF LOAD BALANCING =============== 21321.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21321.7 PRESSURE: 8101000 -201.667 -63.111 -75.3075 -63.1106 88.3372 -232.607 -75.3071 -232.608 182.792 GPRESSURE: 8101000 -158.625 -39.6151 -40.6397 -82.7832 117.913 -209.116 -46.6877 -220.692 198.104 PRESSAVG: 8101000 -18.9052 -11.7514 9.26232 -11.7513 4.1365 13.7559 9.26231 13.7559 24.6582 GPRESSAVG: 8101000 -18.8791 -11.9487 9.10595 -11.5602 4.06023 13.672 9.74788 13.8393 24.8058 TIMING: 8101000 CPU: 21320, 0.00259989/step Wall: 21320, 0.00259989/step, 1.37144 hours remaining, 209.554688 MB of memory in use. ENERGY: 8101000 590.9073 1884.3431 1820.9214 97.0529 -212874.6186 18166.9679 0.0000 0.0000 34442.2649 -155872.1612 298.1693 -190314.4260 -155777.5159 298.5274 23.1541 52.4644 562726.3943 3.2965 3.3290 PRESSURE: 8102000 206.063 18.6417 -4.14372 18.6412 78.7653 -98.4973 -4.1448 -98.4971 -7.91395 GPRESSURE: 8102000 246.545 59.688 -33.0949 -60.5805 144.961 -67.2131 49.5515 -94.0701 -11.2012 PRESSAVG: 8102000 16.9766 4.37769 25.9286 4.37769 -12.09 -21.5589 25.9286 -21.5589 5.26009 GPRESSAVG: 8102000 17.2466 4.26861 25.7105 4.20873 -12.1194 -21.6564 26.1198 -21.6651 5.30238 TIMING: 8102000 CPU: 21322.5, 0.00256173/step Wall: 21322.5, 0.00256173/step, 1.3506 hours remaining, 209.554688 MB of memory in use. ENERGY: 8102000 617.7001 1906.5234 1803.8163 104.9285 -213187.4046 18322.5935 0.0000 0.0000 34309.2331 -156122.6097 297.0177 -190431.8428 -156032.7772 298.0756 92.3046 126.7682 560875.1774 3.3822 3.4765 PRESSURE: 8103000 297.323 87.3662 -155.201 87.3671 270.279 151.62 -155.201 151.62 34.584 GPRESSURE: 8103000 305.207 101.22 -72.3047 151.632 324.268 137.559 -199.774 118.071 84.1276 PRESSAVG: 8103000 -8.69811 -2.71239 10.0227 -2.71236 11.4716 25.3584 10.0228 25.3584 6.48325 GPRESSAVG: 8103000 -8.85713 -2.73193 9.83419 -2.24579 11.7786 25.2376 9.7085 25.5306 6.31661 TIMING: 8103000 CPU: 21325.1, 0.00256912/step Wall: 21325.1, 0.00256912/step, 1.35378 hours remaining, 209.554688 MB of memory in use. ENERGY: 8103000 626.7993 1894.2397 1851.4517 102.3980 -213616.7367 18530.6144 0.0000 0.0000 34562.1417 -156049.0918 299.2071 -190611.2335 -155954.4902 297.7745 200.7285 237.8673 560559.2387 3.0856 3.0794 PRESSURE: 8104000 49.5558 97.5509 -76.5295 97.5519 -123.726 -75.9663 -76.5305 -75.9669 -184.534 GPRESSURE: 8104000 92.6781 13.6076 -129.4 141.299 -120.157 -67.755 -95.3244 -77.8237 -139.331 PRESSAVG: 8104000 -39.1101 0.974672 -9.78415 0.974677 6.65699 3.27693 -9.7842 3.2769 26.1602 GPRESSAVG: 8104000 -39.0909 0.817454 -9.53066 0.912214 6.55885 3.26217 -9.76482 3.37147 26.0176 TIMING: 8104000 CPU: 21327.7, 0.00257334/step Wall: 21327.7, 0.00257334/step, 1.35529 hours remaining, 209.554688 MB of memory in use. ENERGY: 8104000 617.5528 1886.7435 1832.3804 110.9423 -212902.6628 18173.4710 0.0000 0.0000 34357.6592 -155923.9136 297.4369 -190281.5727 -155824.5555 298.8764 -86.2348 -55.6033 564232.8389 -2.0976 -2.1715 LDB: ============= START OF LOAD BALANCING ============== 21331.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21331.7 LDB: =============== DONE WITH MIGRATION ================ 21331.7 LDB: ============= START OF LOAD BALANCING ============== 21331.9 LDB: Largest compute 5796 load 0.023565 is 19.7% of average load 0.119779 LDB: Average compute 0.001362 is 1.1% of average load 0.119779 LDB: TIME 21331.9 LOAD: AVG 0.119779 MAX 0.16626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 21331.9 LOAD: AVG 0.119779 MAX 0.16626 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 21331.9 LOAD: AVG 0.119779 MAX 0.16626 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 21331.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 21331.9 Info: useSync: 0 useProxySync: 0 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8105000 WRITING COORDINATES TO RESTART FILE AT STEP 8105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8105000 97.3842 25.6073 78.0142 25.6072 -109.498 3.92089 78.0141 3.92254 198.126 GPRESSURE: 8105000 114.561 66.0396 70.2312 -20.6596 -16.1483 -29.6888 78.4022 49.9406 185.823 PRESSAVG: 8105000 5.63419 18.9912 2.07944 18.9912 -22.0935 0.964808 2.07945 0.964812 12.7106 GPRESSAVG: 8105000 5.666 19.3744 2.3279 18.5309 -22.1075 0.817123 2.13821 0.759224 12.8663 TIMING: 8105000 CPU: 21332.2, 0.00455391/step Wall: 21332.2, 0.00455391/step, 2.39713 hours remaining, 210.578125 MB of memory in use. ENERGY: 8105000 634.1707 1827.7260 1842.7757 107.3978 -213018.1504 18201.2874 0.0000 0.0000 34737.2743 -155667.5184 300.7233 -190404.7927 -155571.7709 299.1788 62.0042 94.7452 561205.1029 -1.2496 -1.1917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8105000 PRESSURE: 8106000 127.758 -33.7399 102.312 -33.7397 143.818 40.399 102.312 40.3985 65.0215 GPRESSURE: 8106000 173.957 -46.1 132.548 -87.7258 192.776 60.9785 50.9514 42.0797 70.3455 PRESSAVG: 8106000 36.0437 -3.32676 5.84559 -3.32679 18.1914 -20.7494 5.84559 -20.7495 -55.4196 GPRESSAVG: 8106000 36.1047 -3.45579 5.78223 -3.02226 18.0035 -21.0129 5.58462 -20.5775 -55.4658 TIMING: 8106000 CPU: 21334.8, 0.00259671/step Wall: 21334.8, 0.00259671/step, 1.36616 hours remaining, 210.578125 MB of memory in use. ENERGY: 8106000 608.3064 1886.0059 1792.8580 102.9432 -212929.5861 18168.6144 0.0000 0.0000 34367.1705 -156003.6877 297.5192 -190370.8582 -155919.9186 299.0595 112.1992 145.6928 560112.4392 -0.3948 -0.4525 PRESSURE: 8107000 55.8101 48.3027 71.7311 48.3028 99.5173 0.54939 71.7316 0.550816 214.665 GPRESSURE: 8107000 73.0226 52.5689 31.4059 41.7971 162.662 -20.6677 62.661 -15.1883 244.511 PRESSAVG: 8107000 -6.39831 -28.8754 26.2186 -28.8754 -0.78373 10.8671 26.2187 10.8671 16.7225 GPRESSAVG: 8107000 -6.33283 -29.1511 25.8608 -28.8996 -0.695984 10.7786 26.2974 10.5643 16.8579 TIMING: 8107000 CPU: 21337.4, 0.00256563/step Wall: 21337.4, 0.00256563/step, 1.34909 hours remaining, 210.578125 MB of memory in use. ENERGY: 8107000 615.3024 1931.8028 1817.4596 110.8519 -213188.6941 18241.0336 0.0000 0.0000 34488.7984 -155983.4455 298.5722 -190472.2439 -155886.9484 298.2818 123.3308 160.0652 561203.3414 3.1801 3.2764 PRESSURE: 8108000 27.8896 -27.8524 42.6368 -27.8516 72.5553 49.2855 42.6358 49.2845 29.6099 GPRESSURE: 8108000 55.5844 -44.2321 49.1322 -63.0476 83.463 104.805 51.1462 136.425 87.7852 PRESSAVG: 8108000 0.744158 1.36764 53.8714 1.36763 -14.2547 -21.519 53.8714 -21.519 5.57062 GPRESSAVG: 8108000 1.06503 2.03367 54.2494 1.09082 -14.2377 -21.1931 53.3191 -21.3277 5.35666 TIMING: 8108000 CPU: 21339.9, 0.0025684/step Wall: 21339.9, 0.0025684/step, 1.34984 hours remaining, 210.578125 MB of memory in use. ENERGY: 8108000 629.6463 1862.2720 1812.6837 101.9929 -213159.2710 18334.4449 0.0000 0.0000 34888.4353 -155529.7959 302.0319 -190418.2312 -155432.3955 299.6111 43.3516 75.6109 562195.7378 -2.6466 -2.6053 LDB: ============= START OF LOAD BALANCING ============== 21344 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21344 LDB: =============== DONE WITH MIGRATION ================ 21344 LDB: ============= START OF LOAD BALANCING ============== 21344.2 LDB: Largest compute 5796 load 0.025099 is 21.0% of average load 0.119772 LDB: Average compute 0.001358 is 1.1% of average load 0.119772 LDB: TIME 21344.2 LOAD: AVG 0.119772 MAX 0.163767 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 21344.2 LOAD: AVG 0.119772 MAX 0.163767 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 21344.2 LOAD: AVG 0.119772 MAX 0.163767 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21344.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21344.2 PRESSURE: 8109000 48.7932 -104.344 -139.21 -104.344 -146.479 -109.662 -139.208 -109.662 59.1616 GPRESSURE: 8109000 90.8973 -124.051 -63.3776 -65.0645 -124.021 -67.7516 -177.703 -70.2676 89.1628 PRESSAVG: 8109000 -25.736 -20.4827 -5.06457 -20.4827 28.0825 28.7932 -5.06454 28.7932 12.9443 GPRESSAVG: 8109000 -25.9546 -20.769 -4.99878 -19.9266 27.8537 28.5847 -4.9884 28.8273 13.1703 TIMING: 8109000 CPU: 21342.5, 0.00258086/step Wall: 21342.5, 0.00258086/step, 1.35567 hours remaining, 211.089844 MB of memory in use. ENERGY: 8109000 665.6591 1867.9918 1813.2310 113.5678 -212753.2658 18268.8925 0.0000 0.0000 34597.9229 -155426.0008 299.5169 -190023.9237 -155328.7792 300.2597 -12.8413 18.6795 564289.6907 5.0969 5.0232 PRESSURE: 8110000 -23.2376 -30.1006 11.6388 -30.1005 -71.2488 -108.831 11.6401 -108.833 -144.849 GPRESSURE: 8110000 -18.2 -5.59845 -4.12604 -44.4704 -16.6892 -191.347 31.7782 -65.8684 -101.257 PRESSAVG: 8110000 -11.0525 16.0662 -12.4473 16.0662 -3.83631 22.5005 -12.4472 22.5005 13.4007 GPRESSAVG: 8110000 -11.121 16.502 -12.7333 15.5762 -3.76029 22.4875 -12.3437 22.4757 13.448 TIMING: 8110000 CPU: 21345.1, 0.00256287/step Wall: 21345.1, 0.00256287/step, 1.34551 hours remaining, 211.089844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8110000 625.6075 1883.7178 1784.0949 116.7463 -212775.1408 17977.2604 0.0000 0.0000 34615.1869 -155772.5269 299.6663 -190387.7138 -155678.9280 299.3411 -79.7784 -45.3819 561935.2049 -0.4960 -0.4778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8110000 WRITING COORDINATES TO RESTART FILE AT STEP 8110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8111000 -14.9154 217.698 83.5328 217.698 -92.7095 -141.487 83.5354 -141.486 12.5887 GPRESSURE: 8111000 36.6925 218.302 47.6759 161.796 -87.7697 -122.582 124.602 -130.36 50.4307 PRESSAVG: 8111000 7.15495 2.66898 -10.3239 2.66897 -2.31223 16.6595 -10.3239 16.6595 -16.8555 GPRESSAVG: 8111000 7.15088 2.60619 -10.2 3.14436 -2.31857 16.6971 -10.3282 16.6391 -17.0263 TIMING: 8111000 CPU: 21347.7, 0.00266208/step Wall: 21347.7, 0.00266208/step, 1.39685 hours remaining, 211.089844 MB of memory in use. ENERGY: 8111000 630.7146 1880.8209 1800.8748 103.1809 -213041.6594 18196.5033 0.0000 0.0000 34468.0455 -155961.5194 298.3925 -190429.5649 -155862.6432 298.0214 -31.6787 -0.2155 562463.0639 -4.0043 -4.0647 PRESSURE: 8112000 10.0255 -32.5804 98.9289 -32.5811 33.7947 -17.972 98.9289 -17.9722 -126.846 GPRESSURE: 8112000 -13.2894 -117.15 142.042 54.3559 71.5278 63.5316 59.9137 -33.2379 -29.0493 PRESSAVG: 8112000 9.14095 3.2447 38.8529 3.24471 -12.8864 -6.57076 38.8529 -6.5708 35.4166 GPRESSAVG: 8112000 8.84176 3.00819 38.5949 3.73454 -12.6343 -6.12154 38.9285 -7.0712 35.3852 TIMING: 8112000 CPU: 21350.3, 0.00255915/step Wall: 21350.3, 0.00255915/step, 1.34213 hours remaining, 211.089844 MB of memory in use. ENERGY: 8112000 631.0460 1903.7228 1812.3384 104.7236 -212728.1169 17998.8596 0.0000 0.0000 34674.7627 -155602.6638 300.1821 -190277.4264 -155506.6868 298.6219 -27.6753 9.7297 562484.4390 10.5571 10.5309 LDB: ============= START OF LOAD BALANCING ============== 21354.3 LDB: ============== END OF LOAD BALANCING =============== 21354.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21354.3 LDB: ============= START OF LOAD BALANCING ============== 21354.6 LDB: Largest compute 5796 load 0.025466 is 21.2% of average load 0.119847 LDB: Average compute 0.001355 is 1.1% of average load 0.119847 LDB: TIME 21354.6 LOAD: AVG 0.119847 MAX 0.162839 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 21354.6 LOAD: AVG 0.119847 MAX 0.162839 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 21354.6 LOAD: AVG 0.119847 MAX 0.162839 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21354.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21354.6 PRESSURE: 8113000 -302.21 -126.532 7.54337 -126.532 51.0939 -56.6742 7.54379 -56.6744 33.2828 GPRESSURE: 8113000 -266.603 -138.362 -39.5262 -139.96 119.821 60.03 8.72803 -89.6197 20.4751 PRESSAVG: 8113000 -51.3517 -32.5579 -33.3003 -32.5579 33.1877 2.32219 -33.3003 2.32219 28.9514 GPRESSAVG: 8113000 -51.1063 -32.3076 -33.4982 -33.0469 33.1098 1.99131 -33.7194 2.87894 28.8941 TIMING: 8113000 CPU: 21352.9, 0.00257983/step Wall: 21352.9, 0.00257983/step, 1.35226 hours remaining, 210.636719 MB of memory in use. ENERGY: 8113000 651.2737 1939.7327 1826.8441 98.9743 -212920.6934 18202.4281 0.0000 0.0000 34712.9608 -155488.4797 300.5128 -190201.4405 -155390.2438 299.7075 -72.6113 -42.1022 563300.0206 3.5958 3.6325 PRESSURE: 8114000 -237.565 62.8954 -181.381 62.8945 -4.01202 98.6342 -181.381 98.6339 -98.5416 GPRESSURE: 8114000 -266.822 52.5457 -190.33 71.6083 36.6402 -13.8769 -105.764 164.709 -11.487 PRESSAVG: 8114000 -19.2677 8.84929 -15.5392 8.84929 32.7445 -15.9835 -15.5392 -15.9836 -10.3336 GPRESSAVG: 8114000 -19.3287 9.02284 -15.6776 8.33136 32.8333 -16.5034 -15.0705 -16.0169 -9.9962 TIMING: 8114000 CPU: 21355.4, 0.0025612/step Wall: 21355.4, 0.0025612/step, 1.34178 hours remaining, 210.636719 MB of memory in use. ENERGY: 8114000 622.7338 1876.5736 1835.0639 110.5916 -212770.2784 18065.4832 0.0000 0.0000 34548.4413 -155711.3909 299.0885 -190259.8323 -155618.7813 299.4343 -113.3730 -80.5564 563107.4383 1.0477 1.1695 PRESSURE: 8115000 -105.933 107.805 -50.1094 107.805 97.7305 123.059 -50.1091 123.059 -118.222 GPRESSURE: 8115000 -68.9748 107.097 28.9973 41.2055 109.62 101.067 -31.3763 120.728 -59.7533 PRESSAVG: 8115000 -10.668 -10.3138 -22.2871 -10.3138 18.5977 -7.22879 -22.2871 -7.22877 5.77403 GPRESSAVG: 8115000 -10.4659 -10.4445 -22.372 -10.0335 18.2147 -6.84054 -22.6201 -7.52639 5.60989 TIMING: 8115000 CPU: 21358, 0.00255994/step Wall: 21358, 0.00255994/step, 1.34041 hours remaining, 210.636719 MB of memory in use. ENERGY: 8115000 644.8096 1855.3169 1794.1107 105.6788 -212680.1052 18163.6902 0.0000 0.0000 34557.1688 -155559.3300 299.1641 -190116.4988 -155467.5911 299.4645 -42.1413 -6.3693 563272.3532 4.5679 4.4529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8115000 WRITING COORDINATES TO RESTART FILE AT STEP 8115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8116000 -149.579 -101.234 -80.6044 -101.234 -231.436 55.879 -80.6039 55.8781 -161.045 GPRESSURE: 8116000 -154.803 -123.134 -132.296 -196.175 -157.246 231.575 -41.887 -50.3761 -124.926 PRESSAVG: 8116000 -22.7261 -13.3956 -30.8986 -13.3956 -7.79757 15.1693 -30.8986 15.1692 20.1915 GPRESSAVG: 8116000 -22.9311 -13.7243 -30.8397 -13.3725 -7.37118 15.2681 -31.1269 14.9091 19.937 TIMING: 8116000 CPU: 21360.6, 0.00262928/step Wall: 21360.6, 0.00262928/step, 1.37599 hours remaining, 210.636719 MB of memory in use. ENERGY: 8116000 642.2674 1908.3019 1827.9443 109.6073 -212677.3199 17870.9487 0.0000 0.0000 34700.8836 -155617.3667 300.4082 -190318.2503 -155520.5659 298.7229 -180.6864 -145.6581 562509.5269 -3.4440 -3.4551 LDB: ============= START OF LOAD BALANCING ============== 21364.7 LDB: ============== END OF LOAD BALANCING =============== 21364.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21364.7 LDB: ============= START OF LOAD BALANCING ============== 21364.9 LDB: Largest compute 5796 load 0.025326 is 21.1% of average load 0.119815 LDB: Average compute 0.001358 is 1.1% of average load 0.119815 LDB: TIME 21364.9 LOAD: AVG 0.119815 MAX 0.164218 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 21364.9 LOAD: AVG 0.119815 MAX 0.164218 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: TIME 21364.9 LOAD: AVG 0.119815 MAX 0.164218 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: ============== END OF LOAD BALANCING =============== 21364.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21364.9 PRESSURE: 8117000 -173.251 31.7336 58.9475 31.7327 -34.7323 -65.3127 58.9477 -65.3117 -49.674 GPRESSURE: 8117000 -107.651 94.906 111.322 -96.6418 6.79986 -89.5597 31.6273 -0.0450104 -63.458 PRESSAVG: 8117000 -25.2463 -18.0064 -48.0494 -18.0065 12.0965 -12.4731 -48.0494 -12.4731 11.4354 GPRESSAVG: 8117000 -24.8448 -18.0011 -47.7525 -17.6157 11.6493 -12.3479 -48.1009 -12.1421 11.3869 TIMING: 8117000 CPU: 21363.2, 0.00258169/step Wall: 21363.2, 0.00258169/step, 1.35037 hours remaining, 210.578125 MB of memory in use. ENERGY: 8117000 658.9446 1916.8167 1794.8003 119.3550 -212665.3251 18039.6521 0.0000 0.0000 34492.1225 -155643.6339 298.6010 -190135.7564 -155559.1857 299.6451 -85.8859 -54.7698 563312.7502 -0.5715 -0.6029 PRESSURE: 8118000 -26.438 -28.1024 63.2975 -28.1016 -63.4247 -1.38699 63.2972 -1.38616 -26.1541 GPRESSURE: 8118000 -8.56227 6.18696 -24.5191 -98.6353 -29.8588 41.4165 19.1169 -12.0223 23.0198 PRESSAVG: 8118000 22.7752 11.5391 -10.9531 11.5391 12.5199 -7.51604 -10.9531 -7.51606 -29.6195 GPRESSAVG: 8118000 22.6632 11.7665 -11.0863 10.9929 12.5415 -7.82585 -11.0651 -7.35251 -29.4125 TIMING: 8118000 CPU: 21365.8, 0.00256673/step Wall: 21365.8, 0.00256673/step, 1.34183 hours remaining, 210.781250 MB of memory in use. ENERGY: 8118000 686.7266 1908.6074 1831.6079 97.6875 -213272.6137 18399.0753 0.0000 0.0000 34510.0890 -155838.8202 298.7565 -190348.9091 -155745.8081 299.6100 -38.6723 -5.1338 563582.6434 1.8919 1.9307 PRESSURE: 8119000 91.2516 88.5447 144.813 88.5447 -22.8677 49.6592 144.814 49.6595 -140.298 GPRESSURE: 8119000 72.5138 16.8468 99.4937 16.578 -10.5747 53.1122 164.318 -2.09345 -30.503 PRESSAVG: 8119000 -16.47 33.7983 -13.6093 33.7983 12.5938 13.3594 -13.6093 13.3595 -5.69216 GPRESSAVG: 8119000 -16.7946 33.6185 -13.9256 33.8813 12.6973 13.5428 -13.5141 13.154 -5.42202 TIMING: 8119000 CPU: 21368.3, 0.0025656/step Wall: 21368.3, 0.0025656/step, 1.34053 hours remaining, 211.039062 MB of memory in use. ENERGY: 8119000 660.4236 1887.7248 1826.6741 109.0166 -212941.1501 18159.7557 0.0000 0.0000 34421.5850 -155875.9703 297.9903 -190297.5553 -155778.8769 298.6893 -23.9714 10.4787 563294.1386 -3.1895 -3.1731 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8120000 WRITING COORDINATES TO RESTART FILE AT STEP 8120000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8120000 -32.1945 -1.06486 -92.4357 -1.06336 -194.985 -130.346 -92.4362 -130.347 -38.8107 GPRESSURE: 8120000 -6.28339 41.6709 -112.862 6.94151 -145.046 -59.3626 -192.451 -83.5969 -22.6094 PRESSAVG: 8120000 -2.69339 -6.9359 -20.305 -6.93595 0.0206904 -26.472 -20.305 -26.472 19.2019 GPRESSAVG: 8120000 -2.41316 -6.7051 -19.9253 -6.88037 -0.251148 -26.7213 -20.3633 -26.0478 19.2152 TIMING: 8120000 CPU: 21370.9, 0.00257575/step Wall: 21370.9, 0.00257575/step, 1.34511 hours remaining, 211.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8120000 619.5647 1902.1116 1825.6993 102.9530 -212610.2425 18056.1060 0.0000 0.0000 34433.9175 -155669.8905 298.0971 -190103.8080 -155576.6707 299.4080 -88.6633 -57.9797 563269.9433 5.5097 5.5170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8120000 WRITING VELOCITIES TO RESTART FILE AT STEP 8120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21375 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21375 LDB: =============== DONE WITH MIGRATION ================ 21375 LDB: ============= START OF LOAD BALANCING ============== 21375.2 LDB: Largest compute 5796 load 0.023833 is 19.9% of average load 0.119844 LDB: Average compute 0.001360 is 1.1% of average load 0.119844 LDB: TIME 21375.2 LOAD: AVG 0.119844 MAX 0.162873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 21375.2 LOAD: AVG 0.119844 MAX 0.162873 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 21375.2 LOAD: AVG 0.119844 MAX 0.162873 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: ============== END OF LOAD BALANCING =============== 21375.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21375.2 PRESSURE: 8121000 -27.6184 -31.3427 -33.176 -31.3425 -131.618 -100.125 -33.176 -100.126 14.6584 GPRESSURE: 8121000 19.8052 44.1523 -33.3565 54.1753 -89.3305 -67.1756 -38.7344 -129.69 29.4855 PRESSAVG: 8121000 9.79068 -1.99756 -16.7801 -1.99761 -22.991 -32.7295 -16.7801 -32.7294 4.77146 GPRESSAVG: 8121000 9.77669 -1.902 -16.7654 -1.87753 -22.756 -32.3572 -16.5863 -33.191 4.53611 TIMING: 8121000 CPU: 21373.5, 0.00258709/step Wall: 21373.5, 0.00258709/step, 1.35032 hours remaining, 211.347656 MB of memory in use. ENERGY: 8121000 655.2028 1889.1726 1815.6343 104.6965 -213057.6734 18269.0130 0.0000 0.0000 34652.2127 -155671.7415 299.9869 -190323.9542 -155583.0662 299.1856 -48.1927 -13.3466 562435.2765 -2.8096 -2.8144 PRESSURE: 8122000 -71.8709 174.789 127.548 174.79 303.825 68.8216 127.548 68.8217 41.2532 GPRESSURE: 8122000 -71.3719 258.376 57.7961 119.065 357.944 0.411573 174.42 91.5353 79.7906 PRESSAVG: 8122000 3.51624 -1.90726 -9.4391 -1.90723 -25.4607 -21.3801 -9.43911 -21.3801 12.4225 GPRESSAVG: 8122000 3.74235 -1.60539 -9.49226 -2.26846 -25.8027 -22.0565 -9.48066 -20.7036 12.563 TIMING: 8122000 CPU: 21376.1, 0.00256355/step Wall: 21376.1, 0.00256355/step, 1.33732 hours remaining, 211.347656 MB of memory in use. ENERGY: 8122000 652.3996 1917.2495 1836.9160 102.0596 -213222.7578 18438.9810 0.0000 0.0000 34252.5697 -156022.5825 296.5271 -190275.1522 -155925.5224 298.6788 91.0689 122.1208 561514.5991 -3.1740 -3.1658 PRESSURE: 8123000 36.9327 -7.64589 -99.8269 -7.64663 116.794 40.5306 -99.8267 40.5298 50.1623 GPRESSURE: 8123000 -31.8096 -26.9953 -101.568 -40.851 222.97 63.0081 -123.6 -6.7171 110.793 PRESSAVG: 8123000 19.3419 3.00767 -2.08041 3.00768 -9.58764 -22.3025 -2.08039 -22.3025 -8.96028 GPRESSAVG: 8123000 18.7666 2.8006 -1.96985 2.94316 -9.03918 -21.3638 -2.20695 -23.3545 -8.91252 TIMING: 8123000 CPU: 21378.6, 0.00256673/step Wall: 21378.6, 0.00256673/step, 1.33827 hours remaining, 211.347656 MB of memory in use. ENERGY: 8123000 607.8909 1875.5418 1842.1485 93.3404 -213554.9874 18351.5625 0.0000 0.0000 34578.5378 -156205.9655 299.3491 -190784.5034 -156115.6402 298.4690 67.9630 100.6510 560236.4431 0.2647 0.2716 PRESSURE: 8124000 101.681 -123.57 -18.0259 -123.57 -185.027 -52.3562 -18.0266 -52.355 -181.565 GPRESSURE: 8124000 153.564 -161.053 0.0481441 -93.0243 -169.569 -28.1535 -23.8311 -118.024 -147.307 PRESSAVG: 8124000 -16.9258 -2.49795 -15.5221 -2.498 21.7455 -1.10701 -15.5221 -1.107 9.59006 GPRESSAVG: 8124000 -16.7382 -2.70824 -16.2033 -1.94838 21.7764 -1.41726 -15.3316 -0.592958 9.33854 TIMING: 8124000 CPU: 21381.2, 0.00256791/step Wall: 21381.2, 0.00256791/step, 1.33817 hours remaining, 211.347656 MB of memory in use. ENERGY: 8124000 640.7296 1887.7679 1811.0663 100.7804 -213101.3225 18103.7243 0.0000 0.0000 34684.2928 -155872.9612 300.2646 -190557.2540 -155783.0096 298.5208 -88.3039 -54.4372 561702.2910 4.8033 4.7922 LDB: ============= START OF LOAD BALANCING ============== 21385.2 LDB: ============== END OF LOAD BALANCING =============== 21385.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21385.2 LDB: ============= START OF LOAD BALANCING ============== 21385.5 LDB: Largest compute 5796 load 0.025296 is 21.1% of average load 0.119851 LDB: Average compute 0.001363 is 1.1% of average load 0.119851 LDB: TIME 21385.5 LOAD: AVG 0.119851 MAX 0.161661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.5 MB LDB: TIME 21385.5 LOAD: AVG 0.119851 MAX 0.161661 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.5 MB LDB: TIME 21385.5 LOAD: AVG 0.119851 MAX 0.161661 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21385.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21385.5 PRESSURE: 8125000 -162.108 150.362 -87.9803 150.362 -176.908 -107.693 -87.9815 -107.694 -225.358 GPRESSURE: 8125000 -122.296 168.493 -84.1727 159.033 -185.938 -40.6071 -114.893 -1.92466 -160.216 PRESSAVG: 8125000 3.30965 9.67778 4.30509 9.67779 27.3879 5.48204 4.3051 5.48202 -15 GPRESSAVG: 8125000 3.05678 9.79374 4.95788 9.25598 27.5191 5.37118 3.98143 5.62545 -15.0026 TIMING: 8125000 CPU: 21383.8, 0.00258173/step Wall: 21383.8, 0.00258173/step, 1.34465 hours remaining, 210.562500 MB of memory in use. ENERGY: 8125000 649.9236 1905.1522 1827.2990 102.9323 -212536.5784 17914.6179 0.0000 0.0000 34450.1358 -155686.5174 298.2375 -190136.6533 -155591.7257 299.3514 -188.1248 -156.1499 563030.1911 5.2325 5.1911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8125000 WRITING COORDINATES TO RESTART FILE AT STEP 8125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8126000 -79.2946 -18.8954 -34.9979 -18.8949 122.052 -92.2782 -34.9984 -92.2778 -297.006 GPRESSURE: 8126000 -76.5113 -76.0731 32.962 27.7577 182.523 -35.3997 24.6216 -170.646 -265.502 PRESSAVG: 8126000 41.3683 -4.06819 -34.9073 -4.06824 -12.8681 -48.6534 -34.9073 -48.6535 -29.887 GPRESSAVG: 8126000 41.699 -4.04916 -35.0225 -4.06684 -13.0197 -49.0493 -34.678 -48.4961 -30.0197 TIMING: 8126000 CPU: 21386.4, 0.00265046/step Wall: 21386.4, 0.00265046/step, 1.37971 hours remaining, 210.562500 MB of memory in use. ENERGY: 8126000 642.4165 1912.2398 1842.9899 124.3373 -213007.4277 18105.7499 0.0000 0.0000 34745.0641 -155634.6302 300.7907 -190379.6943 -155543.4047 299.2905 -84.7496 -53.1636 561534.6663 -0.4623 -0.4468 PRESSURE: 8127000 64.1283 -14.1953 -48.8051 -14.195 -295.798 -95.5581 -48.8049 -95.5577 69.535 GPRESSURE: 8127000 115.96 -54.8375 68.4899 -34.3087 -267.309 -54.8933 -31.9301 -138.691 105.62 PRESSAVG: 8127000 -14.941 -3.65704 -24.7798 -3.65707 11.9721 -3.42307 -24.7798 -3.42308 12.1847 GPRESSAVG: 8127000 -15.1889 -3.72433 -24.639 -3.32515 11.9532 -3.19468 -24.8184 -3.60082 12.6686 TIMING: 8127000 CPU: 21389, 0.00257514/step Wall: 21389, 0.00257514/step, 1.33979 hours remaining, 210.562500 MB of memory in use. ENERGY: 8127000 643.9324 1856.6264 1842.2653 100.5611 -213192.0925 18227.4966 0.0000 0.0000 34931.7331 -155589.4774 302.4067 -190521.2106 -155498.1882 299.7176 -54.0448 -15.2429 561286.4308 3.0719 3.1443 PRESSURE: 8128000 181.859 -23.066 -167.534 -23.0679 86.8738 28.6379 -167.534 28.6375 469.018 GPRESSURE: 8128000 273.178 44.2146 -210.776 -4.68057 119.759 0.00790339 -106.587 52.8233 448.035 PRESSAVG: 8128000 -16.5201 9.75789 -27.6084 9.7579 31.0175 -18.3954 -27.6084 -18.3955 -0.298119 GPRESSAVG: 8128000 -16.6852 10.0486 -28.1822 9.26961 31.2071 -18.4876 -27.2795 -18.5829 -0.396803 TIMING: 8128000 CPU: 21391.6, 0.00257562/step Wall: 21391.6, 0.00257562/step, 1.33932 hours remaining, 210.562500 MB of memory in use. ENERGY: 8128000 619.5627 1855.2810 1847.2855 104.6925 -212935.8320 18407.7125 0.0000 0.0000 34632.9810 -155468.3168 299.8204 -190101.2979 -155373.8129 299.8089 245.9172 280.3240 561839.8084 4.7331 4.7084 LDB: ============= START OF LOAD BALANCING ============== 21395.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21395.6 LDB: =============== DONE WITH MIGRATION ================ 21395.6 LDB: ============= START OF LOAD BALANCING ============== 21395.9 LDB: Largest compute 5796 load 0.025761 is 21.5% of average load 0.119764 LDB: Average compute 0.001359 is 1.1% of average load 0.119764 LDB: TIME 21395.9 LOAD: AVG 0.119764 MAX 0.162166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 21395.9 LOAD: AVG 0.119764 MAX 0.162166 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 21395.9 LOAD: AVG 0.119764 MAX 0.162166 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: ============== END OF LOAD BALANCING =============== 21395.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21395.9 PRESSURE: 8129000 72.5478 62.5961 -85.7199 62.5944 -155.231 -27.4562 -85.7185 -27.4577 111.633 GPRESSURE: 8129000 82.9297 75.7949 -156.829 42.1868 -81.5984 -40.6422 -5.48226 -6.136 135.381 PRESSAVG: 8129000 25.7345 53.2703 -8.0518 53.2703 -7.62568 -6.54824 -8.05178 -6.54822 -28.301 GPRESSAVG: 8129000 26.1014 52.4972 -8.04848 53.5157 -7.69441 -6.5405 -8.09653 -6.30426 -28.4681 TIMING: 8129000 CPU: 21394.2, 0.00258575/step Wall: 21394.2, 0.00258576/step, 1.34387 hours remaining, 209.863281 MB of memory in use. ENERGY: 8129000 611.3863 1865.3567 1818.8042 109.7849 -212818.8369 18113.8637 0.0000 0.0000 34601.2517 -155698.3894 299.5457 -190299.6411 -155597.3965 299.2269 9.6500 45.5706 562244.7324 -3.3974 -3.3537 PRESSURE: 8130000 313.334 61.9427 -119.242 61.9433 75.6427 112.775 -119.242 112.775 -398.815 GPRESSURE: 8130000 363.929 6.20973 -124.748 -105.953 151.648 33.2105 -122.76 168.362 -438.462 PRESSAVG: 8130000 8.27741 4.07294 -17.9339 4.07294 -7.46936 22.2398 -17.934 22.2398 -8.38147 GPRESSAVG: 8130000 8.17903 4.47799 -17.458 4.02567 -7.3647 21.9225 -18.1733 21.9588 -8.37115 TIMING: 8130000 CPU: 21396.7, 0.00256748/step Wall: 21396.7, 0.00256748/step, 1.33366 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8130000 621.3061 1876.2993 1850.8902 112.4544 -213045.7091 18313.4476 0.0000 0.0000 34417.2775 -155854.0340 297.9530 -190271.3115 -155756.6620 298.9547 -3.2792 25.7050 562416.8162 -2.5245 -2.5189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8130000 WRITING COORDINATES TO RESTART FILE AT STEP 8130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8131000 21.8728 -80.9174 44.5463 -80.918 162.48 -96.4519 44.5475 -96.4516 245.371 GPRESSURE: 8131000 66.1033 -36.3946 19.7483 -134.246 167.019 -80.9859 42.048 11.6251 287.844 PRESSAVG: 8131000 26.4549 -17.6471 26.1558 -17.6471 20.5975 -18.5628 26.1558 -18.5628 -35.331 GPRESSAVG: 8131000 26.451 -17.677 26.2499 -17.5242 20.5688 -18.438 26.2557 -18.2974 -35.1923 TIMING: 8131000 CPU: 21399.3, 0.00258709/step Wall: 21399.3, 0.00258709/step, 1.34313 hours remaining, 209.863281 MB of memory in use. ENERGY: 8131000 654.4907 1831.4149 1862.3319 112.3225 -213515.2604 18548.5063 0.0000 0.0000 34439.1769 -156067.0172 298.1426 -190506.1942 -155974.2678 298.4921 143.2415 173.6556 561169.8596 3.9071 3.9425 PRESSURE: 8132000 -84.0684 128.865 -14.197 128.864 -100.015 -37.0122 -14.1972 -37.0124 106.859 GPRESSURE: 8132000 -27.4128 115.42 -17.6569 152.261 -63.4436 -44.4759 -4.83999 -38.5103 118.05 PRESSAVG: 8132000 -6.78781 13.2439 0.756455 13.2439 0.460269 14.622 0.75644 14.622 -0.660331 GPRESSAVG: 8132000 -6.90659 13.1541 0.914441 13.2902 0.58331 14.9593 1.01985 14.5218 -0.515691 TIMING: 8132000 CPU: 21401.9, 0.0025776/step Wall: 21401.9, 0.0025776/step, 1.33749 hours remaining, 209.863281 MB of memory in use. ENERGY: 8132000 679.5772 1816.0424 1831.3053 115.8339 -213286.5042 18334.8834 0.0000 0.0000 34505.0559 -156003.8061 298.7129 -190508.8620 -155914.0055 298.9547 -25.7413 9.0644 561706.8035 -2.3293 -2.2797 LDB: ============= START OF LOAD BALANCING ============== 21405.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21405.9 LDB: =============== DONE WITH MIGRATION ================ 21405.9 LDB: ============= START OF LOAD BALANCING ============== 21406.2 LDB: Largest compute 5796 load 0.024897 is 20.8% of average load 0.119768 LDB: Average compute 0.001354 is 1.1% of average load 0.119768 LDB: TIME 21406.2 LOAD: AVG 0.119768 MAX 0.163593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.914 MB LDB: TIME 21406.2 LOAD: AVG 0.119768 MAX 0.163593 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.918 MB LDB: TIME 21406.2 LOAD: AVG 0.119768 MAX 0.163593 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21406.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21406.2 PRESSURE: 8133000 -24.6353 -8.8113 126.38 -8.81111 -68.5619 -2.27071 126.38 -2.27227 -166.601 GPRESSURE: 8133000 33.4519 -50.4077 68.4857 46.9135 -29.869 -32.925 147.443 41.8595 -164.498 PRESSAVG: 8133000 29.0829 6.67503 -41.4574 6.675 -4.44408 18.0693 -41.4574 18.0693 -16.1651 GPRESSAVG: 8133000 29.0837 6.76116 -41.5819 6.38155 -4.31835 18.224 -41.678 17.6645 -16.1958 TIMING: 8133000 CPU: 21404.5, 0.00258655/step Wall: 21404.5, 0.00258655/step, 1.34142 hours remaining, 211.714844 MB of memory in use. ENERGY: 8133000 617.3733 1925.3767 1849.8729 111.5628 -212493.3518 17914.1601 0.0000 0.0000 34362.7825 -155712.2235 297.4812 -190075.0060 -155618.2596 298.7930 -86.5994 -53.6383 562149.2292 2.8246 2.8565 PRESSURE: 8134000 -333.846 109.523 -52.1541 109.523 -62.9105 152.866 -52.1546 152.866 -166.137 GPRESSURE: 8134000 -240.353 137.968 -0.33495 -29.2241 -43.2562 -15.4212 -114.572 139.308 -178.24 PRESSAVG: 8134000 -4.87732 -25.7357 -10.3611 -25.7356 0.577475 5.17202 -10.3611 5.17203 11.2671 GPRESSAVG: 8134000 -4.66129 -25.6797 -10.3004 -25.7027 0.575097 4.94836 -10.7051 5.39551 11.097 TIMING: 8134000 CPU: 21407.1, 0.00257278/step Wall: 21407.1, 0.00257278/step, 1.33356 hours remaining, 211.914062 MB of memory in use. ENERGY: 8134000 644.6407 1861.4568 1850.7395 116.5603 -213179.8156 18062.4278 0.0000 0.0000 34814.1678 -155829.8226 301.3889 -190643.9904 -155725.7527 298.2353 -187.6313 -153.9497 562673.6734 2.3224 2.3369 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8135000 WRITING COORDINATES TO RESTART FILE AT STEP 8135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8135000 25.8824 14.7915 116.074 14.7915 58.172 39.624 116.074 39.6228 79.6095 GPRESSURE: 8135000 99.9368 -18.9891 82.8046 -16.5516 86.9587 -31.9481 110.268 52.6583 83.562 PRESSAVG: 8135000 55.3581 38.1368 -16.2125 38.1369 -20.4179 22.8155 -16.2125 22.8155 -39.8308 GPRESSAVG: 8135000 55.226 37.8292 -16.4647 38.6343 -20.34 23.2385 -15.7202 22.6709 -39.7693 TIMING: 8135000 CPU: 21409.7, 0.00259114/step Wall: 21409.7, 0.00259114/step, 1.34236 hours remaining, 212.039062 MB of memory in use. ENERGY: 8135000 636.9870 1866.1689 1808.6907 107.9232 -213159.0244 18221.3229 0.0000 0.0000 34464.4546 -156053.4772 298.3614 -190517.9318 -155957.5989 299.2193 54.5547 90.1525 560550.9038 -1.6302 -1.6278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8135000 PRESSURE: 8136000 -145.52 61.5386 -24.2672 61.5377 47.4745 -84.7825 -24.2672 -84.7819 277.198 GPRESSURE: 8136000 -128.572 23.644 1.06774 70.8606 83.0159 -152.526 -69.2485 -67.6339 320.301 PRESSAVG: 8136000 -6.76112 -5.95019 -14.4959 -5.95022 -14.1791 -6.05565 -14.4959 -6.05562 12.3307 GPRESSAVG: 8136000 -6.54108 -5.91864 -13.8844 -5.69485 -14.1812 -6.77536 -15.0656 -5.6566 12.3957 TIMING: 8136000 CPU: 21412.2, 0.00257881/step Wall: 21412.2, 0.00257881/step, 1.33525 hours remaining, 212.039062 MB of memory in use. ENERGY: 8136000 673.5755 1897.9184 1823.8826 110.7480 -213476.2527 18367.5866 0.0000 0.0000 34552.8291 -156049.7125 299.1265 -190602.5416 -155952.5592 298.2861 59.7174 91.5816 560152.9347 -2.8698 -2.7755 LDB: ============= START OF LOAD BALANCING ============== 21416.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21416.3 LDB: =============== DONE WITH MIGRATION ================ 21416.3 LDB: ============= START OF LOAD BALANCING ============== 21416.5 LDB: Largest compute 5796 load 0.025760 is 21.5% of average load 0.119784 LDB: Average compute 0.001352 is 1.1% of average load 0.119784 LDB: TIME 21416.5 LOAD: AVG 0.119784 MAX 0.16261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.988 MB LDB: TIME 21416.5 LOAD: AVG 0.119784 MAX 0.16261 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.988 MB LDB: TIME 21416.5 LOAD: AVG 0.119784 MAX 0.16261 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21416.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21416.5 PRESSURE: 8137000 -153.809 53.6448 54.4188 53.6455 -24.5925 27.8812 54.4194 27.8804 55.3692 GPRESSURE: 8137000 -85.4495 61.4428 84.6639 77.6796 -11.4063 59.8576 28.6595 -3.45938 72.8966 PRESSAVG: 8137000 -40.3732 9.81657 18.3328 9.81657 16.263 -1.94208 18.3328 -1.94212 18.8595 GPRESSAVG: 8137000 -40.1923 10.0713 17.8355 9.93561 16.4133 -1.81158 18.3814 -2.14469 18.5072 TIMING: 8137000 CPU: 21414.8, 0.00259153/step Wall: 21414.8, 0.00259153/step, 1.34112 hours remaining, 209.660156 MB of memory in use. ENERGY: 8137000 638.6562 1918.2531 1842.7863 115.8275 -213073.3754 18297.9453 0.0000 0.0000 34514.1463 -155745.7607 298.7916 -190259.9070 -155647.5020 299.1982 -41.0107 -7.9864 563072.8945 -1.7502 -1.7573 PRESSURE: 8138000 -306.625 -3.17665 -58.1927 -3.17636 84.8738 49.4991 -58.1929 49.4994 -17.5444 GPRESSURE: 8138000 -298.594 -32.3331 46.1584 50.1166 142.813 69.0989 -76.6547 40.3958 10.3814 PRESSAVG: 8138000 -10.9762 9.23044 8.2104 9.23042 -0.0430135 -13.1271 8.21039 -13.1271 31.3915 GPRESSAVG: 8138000 -11.1573 8.52887 8.33632 9.71983 -0.262236 -12.7245 8.41248 -13.5282 31.665 TIMING: 8138000 CPU: 21417.4, 0.00257448/step Wall: 21417.4, 0.00257448/step, 1.33158 hours remaining, 209.863281 MB of memory in use. ENERGY: 8138000 618.9477 1852.4547 1828.1830 104.9005 -212686.7392 17960.4254 0.0000 0.0000 34717.3498 -155604.4781 300.5508 -190321.8279 -155506.0170 299.3387 -79.7651 -48.4664 563263.4253 6.7908 6.7485 PRESSURE: 8139000 257.937 247.08 -13.8367 247.078 160.317 -155.973 -13.8378 -155.973 98.7867 GPRESSURE: 8139000 306.818 230.64 -86.9883 159.908 192.019 -227.289 51.894 -119.962 121.661 PRESSAVG: 8139000 -16.6181 -16.0804 -18.0151 -16.0804 16.0539 -27.6108 -18.0151 -27.6108 -4.80341 GPRESSAVG: 8139000 -16.6548 -15.5043 -18.1855 -16.7833 16.0791 -27.7276 -17.941 -27.2114 -4.89528 TIMING: 8139000 CPU: 21420, 0.00257424/step Wall: 21420, 0.00257424/step, 1.33074 hours remaining, 209.863281 MB of memory in use. ENERGY: 8139000 627.0315 1868.2096 1836.5495 100.2993 -213401.8699 18655.1545 0.0000 0.0000 34981.6976 -155332.9280 302.8392 -190314.6255 -155235.1085 300.0681 172.3469 206.8324 563014.8275 -1.7892 -1.8237 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8140000 WRITING COORDINATES TO RESTART FILE AT STEP 8140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8140000 -91.161 -112.065 105.893 -112.066 -37.3879 277.269 105.893 277.27 116.01 GPRESSURE: 8140000 -25.369 -137.566 73.937 -111.925 6.98271 197.304 102.643 255.16 102.325 PRESSAVG: 8140000 -11.6665 29.189 7.04626 29.189 32.6677 -9.26262 7.04627 -9.26263 -22.3263 GPRESSAVG: 8140000 -11.7777 29.4885 7.36528 29.1002 32.5721 -9.89463 6.73669 -9.25717 -22.088 TIMING: 8140000 CPU: 21422.6, 0.00262228/step Wall: 21422.6, 0.00262228/step, 1.35484 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8140000 632.5839 1912.4530 1828.4321 110.5202 -213208.9074 18258.3476 0.0000 0.0000 34523.0330 -155943.5377 298.8685 -190466.5706 -155845.6206 299.1578 -4.1797 27.9795 562424.4574 -0.4417 -0.4312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8140000 WRITING VELOCITIES TO RESTART FILE AT STEP 8140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21426.6 LDB: ============== END OF LOAD BALANCING =============== 21426.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21426.6 LDB: ============= START OF LOAD BALANCING ============== 21426.9 LDB: Largest compute 5796 load 0.024823 is 20.7% of average load 0.119812 LDB: Average compute 0.001359 is 1.1% of average load 0.119812 LDB: TIME 21426.9 LOAD: AVG 0.119812 MAX 0.161084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.359 MB LDB: TIME 21426.9 LOAD: AVG 0.119812 MAX 0.161084 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.363 MB LDB: TIME 21426.9 LOAD: AVG 0.119812 MAX 0.161084 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21426.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21426.9 PRESSURE: 8141000 -79.5896 -22.7712 -72.842 -22.7717 -117.662 75.381 -72.8411 75.3806 -303.998 GPRESSURE: 8141000 -108.804 92.0803 -157.599 -35.3251 -32.3476 8.96194 30.8594 61.6766 -259.995 PRESSAVG: 8141000 -8.22529 6.84537 25.6504 6.84535 19.5835 3.02852 25.6504 3.0285 -4.02305 GPRESSAVG: 8141000 -8.19791 6.62329 25.6335 6.69178 19.6479 3.61009 25.8045 2.82026 -3.99034 TIMING: 8141000 CPU: 21425.2, 0.0025899/step Wall: 21425.2, 0.0025899/step, 1.3374 hours remaining, 210.410156 MB of memory in use. ENERGY: 8141000 639.2618 1926.2367 1854.1382 101.5738 -213225.9058 18068.0221 0.0000 0.0000 34500.4476 -156136.2257 298.6730 -190636.6733 -156042.4847 298.3389 -167.0831 -133.7156 562548.4481 2.4451 2.4865 PRESSURE: 8142000 -88.932 -125.366 9.43525 -125.366 -63.2405 -59.6169 9.43441 -59.6166 -15.431 GPRESSURE: 8142000 -56.331 -166.663 140.237 -146.958 -25.4335 -31.536 -42.7994 -42.0644 16.8529 PRESSAVG: 8142000 30.8959 -5.73123 10.8456 -5.73121 -16.9254 13.6258 10.8456 13.6258 -0.0864425 GPRESSAVG: 8142000 30.8928 -6.30018 10.354 -5.54904 -16.8613 13.5638 11.0902 13.5057 -0.206003 TIMING: 8142000 CPU: 21427.8, 0.00256632/step Wall: 21427.8, 0.00256632/step, 1.32451 hours remaining, 210.410156 MB of memory in use. ENERGY: 8142000 654.6554 1894.1267 1808.6848 101.3739 -213351.8276 18351.1440 0.0000 0.0000 34659.9368 -155881.9061 300.0537 -190541.8429 -155785.6195 298.8173 -55.8678 -21.6372 562024.5234 4.6280 4.6085 PRESSURE: 8143000 -233.787 -34.847 80.6081 -34.8464 -584.345 102.094 80.608 102.093 -213.633 GPRESSURE: 8143000 -206.769 -83.8815 -60.0199 11.9069 -532.198 121.427 79.2142 37.8949 -190.455 PRESSAVG: 8143000 -2.19178 -27.9677 22.3489 -27.9677 -13.961 13.8946 22.3489 13.8945 23.0081 GPRESSAVG: 8143000 -2.44693 -28.3937 22.6093 -27.7618 -13.7779 14.142 22.2142 13.4219 22.8548 TIMING: 8143000 CPU: 21430.3, 0.00256378/step Wall: 21430.3, 0.00256378/step, 1.32248 hours remaining, 210.410156 MB of memory in use. ENERGY: 8143000 668.7901 1927.9185 1847.9381 102.0190 -212765.1366 17844.0498 0.0000 0.0000 34355.4837 -156018.9373 297.4181 -190374.4211 -155924.9619 298.6427 -343.9216 -309.8069 563676.4788 2.2851 2.2100 PRESSURE: 8144000 24.7925 81.815 2.83097 81.8152 -207.965 66.0608 2.83058 66.0614 105.426 GPRESSURE: 8144000 42.0611 126.442 82.8203 39.2719 -148.561 20.2674 19.6185 32.3479 139.974 PRESSAVG: 8144000 60.1151 7.45716 -3.34767 7.45714 -52.6531 -7.5515 -3.34768 -7.55147 -22.3903 GPRESSAVG: 8144000 59.9922 8.27911 -3.36007 7.35996 -52.4971 -7.85043 -3.31157 -7.16302 -22.4621 TIMING: 8144000 CPU: 21432.9, 0.00256701/step Wall: 21432.9, 0.00256701/step, 1.32344 hours remaining, 210.410156 MB of memory in use. ENERGY: 8144000 664.9665 1898.1843 1829.5975 101.1112 -213345.3314 18267.7308 0.0000 0.0000 34568.5534 -156015.1876 299.2626 -190583.7410 -155916.4185 298.6483 -25.9154 11.1579 560350.9274 -4.9761 -4.9890 LDB: ============= START OF LOAD BALANCING ============== 21436.9 LDB: ============== END OF LOAD BALANCING =============== 21436.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21436.9 LDB: ============= START OF LOAD BALANCING ============== 21437.2 LDB: Largest compute 5796 load 0.024170 is 20.2% of average load 0.119795 LDB: Average compute 0.001357 is 1.1% of average load 0.119795 LDB: TIME 21437.2 LOAD: AVG 0.119795 MAX 0.161844 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 21437.2 LOAD: AVG 0.119795 MAX 0.161844 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 21437.2 LOAD: AVG 0.119795 MAX 0.161844 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21437.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21437.2 PRESSURE: 8145000 238.473 16.1409 -16.7588 16.14 -20.5885 -172.695 -16.7588 -172.694 -38.7988 GPRESSURE: 8145000 279.119 -5.32162 -23.0767 23.9885 45.1639 -151.914 -27.6743 -144.243 -46.8744 PRESSAVG: 8145000 -27.9067 18.8531 -12.182 18.8531 -11.3513 8.87448 -12.182 8.87453 33.0032 GPRESSAVG: 8145000 -27.9308 18.3406 -12.6101 18.8239 -11.3147 8.95053 -12.4513 9.05915 33.067 TIMING: 8145000 CPU: 21435.5, 0.00257486/step Wall: 21435.5, 0.00257486/step, 1.32677 hours remaining, 209.863281 MB of memory in use. ENERGY: 8145000 651.1474 1855.4296 1833.3313 104.0805 -213370.8563 18319.0227 0.0000 0.0000 34529.8007 -156078.0441 298.9271 -190607.8448 -155975.2916 298.4484 59.6952 92.4695 561042.0012 -2.0849 -2.0595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8145000 WRITING COORDINATES TO RESTART FILE AT STEP 8145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8146000 129.312 172.182 -41.2595 172.184 405.048 -0.86441 -41.261 -0.86489 164.25 GPRESSURE: 8146000 208.764 218.954 -33.6372 127.866 414.294 81.0016 44.3462 -89.6759 191.945 PRESSAVG: 8146000 -1.58429 -18.5213 -3.684 -18.5213 11.8606 -2.4457 -3.68402 -2.44568 6.41201 GPRESSAVG: 8146000 -1.22665 -18.1543 -3.01551 -18.6773 11.5784 -2.33117 -3.26634 -2.66738 6.55103 TIMING: 8146000 CPU: 21440.2, 0.00474723/step Wall: 21440.2, 0.00474723/step, 2.44482 hours remaining, 210.171875 MB of memory in use. ENERGY: 8146000 621.9743 1904.6833 1836.8414 112.5060 -213548.8139 18623.4496 0.0000 0.0000 34479.9793 -155969.3801 298.4958 -190449.3593 -155872.3494 298.5428 232.8701 271.6677 560841.5670 5.5628 5.6343 PRESSURE: 8147000 -33.0963 -94.5678 -94.4617 -94.5675 -215.167 -56.5855 -94.4619 -56.5849 -117.526 GPRESSURE: 8147000 39.0658 -179.983 -67.5842 -81.7363 -132.602 -96.4567 -58.9236 -34.839 -170.151 PRESSAVG: 8147000 10.4509 3.80853 2.35487 3.80853 -17.222 6.22677 2.35489 6.2268 11.5055 GPRESSAVG: 8147000 10.5941 3.55522 2.21659 3.89513 -17.3699 6.26703 1.97337 6.60185 11.5425 TIMING: 8147000 CPU: 21442.8, 0.00257/step Wall: 21442.8, 0.00257/step, 1.32284 hours remaining, 210.171875 MB of memory in use. ENERGY: 8147000 623.5119 1873.3884 1827.7198 112.1059 -212899.9190 18015.3461 0.0000 0.0000 34537.4396 -155910.4073 298.9933 -190447.8469 -155814.2907 298.3759 -121.9295 -87.8957 562249.7995 1.5781 1.5889 PRESSURE: 8148000 -59.388 -95.7736 53.4188 -95.7749 54.1969 -14.2104 53.4193 -14.2103 57.8042 GPRESSURE: 8148000 1.45643 52.5645 10.9512 -74.5726 96.6894 64.9728 87.5897 -69.3393 52.824 PRESSAVG: 8148000 21.9511 -6.06157 -6.90063 -6.06157 2.69661 -1.7626 -6.9006 -1.76261 -17.2189 GPRESSAVG: 8148000 22.2392 -6.18868 -7.44074 -5.52339 2.59071 -1.8656 -6.30137 -2.07955 -17.3697 TIMING: 8148000 CPU: 21445.3, 0.00256527/step Wall: 21445.3, 0.00256527/step, 1.31969 hours remaining, 210.171875 MB of memory in use. ENERGY: 8148000 668.4228 1919.3403 1827.1154 102.6510 -213173.1864 18322.8325 0.0000 0.0000 34533.7724 -155799.0520 298.9615 -190332.8244 -155707.7208 299.3724 17.5377 50.3233 561658.1213 2.4763 2.4868 LDB: ============= START OF LOAD BALANCING ============== 21449.4 LDB: ============== END OF LOAD BALANCING =============== 21449.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21449.4 LDB: ============= START OF LOAD BALANCING ============== 21449.6 LDB: Largest compute 5796 load 0.025698 is 21.5% of average load 0.119774 LDB: Average compute 0.001350 is 1.1% of average load 0.119774 LDB: TIME 21449.6 LOAD: AVG 0.119774 MAX 0.164019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 21449.6 LOAD: AVG 0.119774 MAX 0.164019 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 21449.6 LOAD: AVG 0.119774 MAX 0.164019 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: ============== END OF LOAD BALANCING =============== 21449.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21449.6 PRESSURE: 8149000 55.7311 47.3044 195.312 47.3036 52.3355 -56.6948 195.312 -56.6952 37.9295 GPRESSURE: 8149000 74.8645 3.77675 180.334 48.7349 89.6623 -17.475 242.053 -68.3768 82.9596 PRESSAVG: 8149000 27.2376 14.7917 5.48605 14.7917 -6.83387 -32.2205 5.48605 -32.2205 1.90573 GPRESSAVG: 8149000 27.1195 14.8287 5.82834 14.5584 -6.47753 -32.0013 5.25971 -32.4765 1.81266 TIMING: 8149000 CPU: 21447.9, 0.00257991/step Wall: 21447.9, 0.00257991/step, 1.3265 hours remaining, 210.578125 MB of memory in use. ENERGY: 8149000 623.5926 1880.1545 1801.3171 111.2781 -212855.2618 18143.2066 0.0000 0.0000 34372.2375 -155923.4754 297.5631 -190295.7129 -155829.7477 298.7563 48.6654 82.4955 561354.6124 7.4365 7.4849 WRITING VELOCITIES TO RESTART FILE AT STEP 8150000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8150000 WRITING COORDINATES TO RESTART FILE AT STEP 8150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8150000 179.223 47.8355 16.0576 47.8355 -200.286 129.991 16.0571 129.991 241.262 GPRESSURE: 8150000 193.613 -40.4471 -48.7285 94.0572 -116.635 153.471 14.8633 53.0832 246.858 PRESSAVG: 8150000 -14.7781 -1.73872 9.1795 -1.73871 -4.99732 -1.45369 9.17952 -1.45374 24.693 GPRESSAVG: 8150000 -15.178 -1.72671 9.28295 -1.34997 -5.18578 -1.85768 9.24667 -1.38538 25.089 TIMING: 8150000 CPU: 21450.5, 0.00257819/step Wall: 21450.5, 0.00257819/step, 1.3249 hours remaining, 210.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8150000 605.3381 1857.5856 1852.9951 118.4412 -213413.4738 18356.5529 0.0000 0.0000 34754.2863 -155868.2746 300.8705 -190622.5609 -155772.2310 298.6787 73.3996 107.9456 561174.6441 1.6392 1.5751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8150000 PRESSURE: 8151000 239.58 86.0861 -98.6218 86.0855 116.967 67.5605 -98.6219 67.5598 -361.559 GPRESSURE: 8151000 254.902 63.8058 -30.7619 89.517 121.933 -9.43155 -122.76 50.2005 -286.242 PRESSAVG: 8151000 0.18436 25.0494 9.99496 25.0494 -33.5713 -28.9048 9.99497 -28.9049 37.8369 GPRESSAVG: 8151000 0.381942 24.8394 9.4175 24.8862 -33.5189 -28.797 10.1672 -29.0003 37.7429 TIMING: 8151000 CPU: 21453.1, 0.00256515/step Wall: 21453.1, 0.00256515/step, 1.31749 hours remaining, 210.703125 MB of memory in use. ENERGY: 8151000 628.9941 1929.5090 1806.5481 100.1917 -212690.5834 18065.3665 0.0000 0.0000 34660.0804 -155499.8937 300.0550 -190159.9741 -155403.3683 298.6933 -1.6708 30.1974 561789.5236 1.4833 1.5353 PRESSURE: 8152000 70.6556 27.0969 -34.1251 27.097 -251.599 -122.949 -34.1238 -122.949 -249.158 GPRESSURE: 8152000 68.3149 16.9565 -42.9431 36.3378 -216.172 -91.0605 -58.4576 -154.013 -190.21 PRESSAVG: 8152000 -27.9937 7.86511 6.5542 7.8651 23.2711 10.1905 6.55418 10.1906 3.35928 GPRESSAVG: 8152000 -27.9149 8.06885 6.77104 7.86035 23.2722 10.0516 6.44569 10.4126 3.33902 TIMING: 8152000 CPU: 21455.6, 0.00256906/step Wall: 21455.6, 0.00256906/step, 1.31879 hours remaining, 210.703125 MB of memory in use. ENERGY: 8152000 611.4351 1904.5658 1812.3869 108.5092 -212972.0333 17991.8438 0.0000 0.0000 34755.2333 -155788.0592 300.8787 -190543.2925 -155693.1440 299.3106 -143.3672 -112.6889 563451.8528 -0.4544 -0.4346 LDB: ============= START OF LOAD BALANCING ============== 21459.7 LDB: ============== END OF LOAD BALANCING =============== 21459.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21459.7 LDB: ============= START OF LOAD BALANCING ============== 21459.9 LDB: Largest compute 5796 load 0.024973 is 20.8% of average load 0.119815 LDB: Average compute 0.001358 is 1.1% of average load 0.119815 LDB: TIME 21459.9 LOAD: AVG 0.119815 MAX 0.163517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 21459.9 LOAD: AVG 0.119815 MAX 0.163517 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 21459.9 LOAD: AVG 0.119815 MAX 0.163517 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21459.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21459.9 PRESSURE: 8153000 -31.9211 -107.612 39.7317 -107.612 -136.647 -165.337 39.7316 -165.336 -186.629 GPRESSURE: 8153000 21.7595 -39.6295 16.3103 -146.183 -124.1 -175.931 47.1586 -189.991 -153.918 PRESSAVG: 8153000 -9.10196 0.587606 -8.43254 0.587644 11.7602 10.0238 -8.43258 10.0238 16.4538 GPRESSAVG: 8153000 -9.14459 0.454019 -8.34087 0.190144 12.1178 10.2687 -8.45705 9.4208 16.4981 TIMING: 8153000 CPU: 21458.2, 0.00258074/step Wall: 21458.2, 0.00258074/step, 1.32406 hours remaining, 211.144531 MB of memory in use. ENERGY: 8153000 659.2288 1912.0567 1792.0480 106.5112 -212515.1064 18009.6557 0.0000 0.0000 34621.6693 -155413.9367 299.7225 -190035.6060 -155322.1604 299.2435 -118.3992 -85.4194 563781.3463 6.3707 6.4904 PRESSURE: 8154000 120.998 -41.1692 14.5235 -41.1686 12.3784 19.6835 14.5237 19.683 153.933 GPRESSURE: 8154000 155.1 -50.0925 34.3453 -61.3505 37.6388 -41.1965 -5.16719 -41.659 199.752 PRESSAVG: 8154000 10.0329 13.1592 10.4868 13.1592 8.50426 -21.6165 10.4868 -21.6165 -23.8468 GPRESSAVG: 8154000 10.1702 13.2111 10.7857 13.4596 8.40891 -21.5993 10.3079 -21.6254 -23.8244 TIMING: 8154000 CPU: 21460.8, 0.00256836/step Wall: 21460.8, 0.00256836/step, 1.317 hours remaining, 211.144531 MB of memory in use. ENERGY: 8154000 603.7609 1985.5154 1855.9740 108.0645 -212820.2093 18294.6787 0.0000 0.0000 34596.5581 -155375.6576 299.5051 -189972.2157 -155282.4359 299.7646 95.7698 130.8304 561981.2808 -1.7699 -1.7484 PRESSURE: 8155000 -220.771 106.73 -78.7467 106.731 335.917 80.6061 -78.747 80.6079 -90.3795 GPRESSURE: 8155000 -217.146 91.0757 -76.3489 110.546 348.224 88.9484 -36.3557 62.7848 3.04876 PRESSAVG: 8155000 -14.3224 8.43016 17.1244 8.43012 26.7063 -15.3793 17.1245 -15.3793 -15.2304 GPRESSAVG: 8155000 -14.4428 8.54876 16.8979 8.33358 26.6627 -15.3379 17.3897 -15.1789 -14.9634 TIMING: 8155000 CPU: 21463.4, 0.0025628/step Wall: 21463.4, 0.0025628/step, 1.31344 hours remaining, 211.144531 MB of memory in use. ENERGY: 8155000 669.8595 1898.9995 1837.4239 106.8297 -212133.6826 17908.4153 0.0000 0.0000 34311.9570 -155400.1978 297.0412 -189712.1548 -155307.7820 299.8253 8.2556 44.7090 562362.4092 -0.9488 -0.9145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8155000 WRITING COORDINATES TO RESTART FILE AT STEP 8155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8156000 -58.4673 15.9115 89.4871 15.9131 -258.704 -42.6858 89.4877 -42.6872 -145.559 GPRESSURE: 8156000 -12.6525 -29.1393 160.669 16.1443 -213.955 -47.8634 68.7035 14.956 -129.658 PRESSAVG: 8156000 -13.6023 -26.1771 20.2338 -26.1771 11.2807 31.0573 20.2338 31.0574 8.66721 GPRESSAVG: 8156000 -13.424 -26.1544 20.5802 -26.176 11.1742 31.4106 19.9903 31.2395 8.38134 TIMING: 8156000 CPU: 21466, 0.00264556/step Wall: 21466, 0.00264556/step, 1.35511 hours remaining, 211.144531 MB of memory in use. ENERGY: 8156000 636.4805 1852.5767 1825.7241 105.3520 -212839.4263 18179.3744 0.0000 0.0000 34670.0745 -155569.8440 300.1415 -190239.9185 -155471.0614 300.2767 -154.2435 -118.7551 563895.7431 2.1152 2.0439 LDB: ============= START OF LOAD BALANCING ============== 21470 LDB: ============== END OF LOAD BALANCING =============== 21470 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21470 LDB: ============= START OF LOAD BALANCING ============== 21470.3 LDB: Largest compute 5796 load 0.024073 is 20.1% of average load 0.119769 LDB: Average compute 0.001357 is 1.1% of average load 0.119769 LDB: TIME 21470.3 LOAD: AVG 0.119769 MAX 0.161036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.727 MB LDB: TIME 21470.3 LOAD: AVG 0.119769 MAX 0.161036 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: TIME 21470.3 LOAD: AVG 0.119769 MAX 0.161036 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: ============== END OF LOAD BALANCING =============== 21470.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21470.3 PRESSURE: 8157000 -202.643 47.5958 -46.4281 47.5957 -36.0967 76.6788 -46.4267 76.6791 -246.217 GPRESSURE: 8157000 -218.452 -33.3878 -50.0506 -23.7136 31.8324 -8.85722 -72.7759 60.5232 -204.378 PRESSAVG: 8157000 -7.068 -14.9162 -9.09741 -14.9162 -2.44253 3.65105 -9.09744 3.65102 -1.84714 GPRESSAVG: 8157000 -7.1716 -14.9688 -9.25638 -14.9438 -2.20315 3.48706 -9.01527 3.71051 -1.7579 TIMING: 8157000 CPU: 21468.6, 0.00257786/step Wall: 21468.6, 0.00257786/step, 1.31972 hours remaining, 210.500000 MB of memory in use. ENERGY: 8157000 642.9024 1844.0910 1827.2109 107.1360 -212808.2689 18065.2035 0.0000 0.0000 34658.2407 -155663.4845 300.0391 -190321.7252 -155574.2772 299.3412 -161.6523 -130.3324 562028.6301 -3.7859 -3.7109 PRESSURE: 8158000 143.368 5.3349 -72.8547 5.33399 14.2535 -193.808 -72.8554 -193.809 106.076 GPRESSURE: 8158000 146.825 52.6865 -158.958 18.4489 41.7001 -159.866 -11.3176 -49.4517 169.424 PRESSAVG: 8158000 8.30351 11.1201 -31.803 11.1201 15.0878 -22.2416 -31.803 -22.2417 -13.9421 GPRESSAVG: 8158000 8.22228 10.928 -31.1624 11.2841 14.8766 -22.3187 -32.1446 -22.5253 -13.9057 TIMING: 8158000 CPU: 21471.1, 0.00256057/step Wall: 21471.1, 0.00256057/step, 1.31016 hours remaining, 210.703125 MB of memory in use. ENERGY: 8158000 691.1803 1982.6271 1858.2801 108.2512 -213288.6839 18481.9171 0.0000 0.0000 34497.5274 -155668.9008 298.6477 -190166.4281 -155577.2129 299.6733 87.8994 119.3165 561651.2235 3.1497 3.0644 PRESSURE: 8159000 16.8778 15.1441 -55.8157 15.1456 -174.341 15.9173 -55.8153 15.9167 -69.2771 GPRESSURE: 8159000 63.5008 6.22797 -69.7613 -29.3538 -131.158 13.6398 -79.3805 63.9801 -71.0315 PRESSAVG: 8159000 5.05612 -6.40228 -14.2324 -6.4023 19.9935 21.0543 -14.2324 21.0544 -12.2554 GPRESSAVG: 8159000 5.28953 -6.52434 -14.8741 -6.85001 19.7335 20.5809 -13.9257 21.0083 -12.2398 TIMING: 8159000 CPU: 21473.7, 0.00256107/step Wall: 21473.7, 0.00256107/step, 1.3097 hours remaining, 210.703125 MB of memory in use. ENERGY: 8159000 673.7680 1892.7531 1820.1107 100.7261 -212854.0196 18031.2892 0.0000 0.0000 34452.3125 -155883.0599 298.2563 -190335.3724 -155791.5722 299.0516 -75.5800 -46.2296 562058.2467 4.2647 4.2611 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8160000 WRITING COORDINATES TO RESTART FILE AT STEP 8160000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8160000 76.5631 64.0765 -141.08 64.0769 113.932 -46.9547 -141.08 -46.9545 212.126 GPRESSURE: 8160000 110.108 114.219 -85.9098 31.7498 157.576 53.7477 -168.191 -116.745 239.111 PRESSAVG: 8160000 -26.0988 -2.68559 -8.28484 -2.68563 20.8946 -7.0936 -8.28486 -7.09365 8.5604 GPRESSAVG: 8160000 -25.9875 -2.55938 -8.1878 -2.39827 20.7702 -6.63205 -8.38751 -7.32248 8.60363 TIMING: 8160000 CPU: 21476.3, 0.00258176/step Wall: 21476.3, 0.00258176/step, 1.31957 hours remaining, 210.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8160000 635.2481 1879.3444 1822.0681 117.0729 -213063.4491 18393.6142 0.0000 0.0000 34567.9436 -155648.1577 299.2573 -190216.1013 -155554.4768 298.9491 134.2071 168.9317 561858.0907 1.1187 1.1288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8160000 WRITING VELOCITIES TO RESTART FILE AT STEP 8160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21480.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21480.3 LDB: =============== DONE WITH MIGRATION ================ 21480.3 LDB: ============= START OF LOAD BALANCING ============== 21480.6 LDB: Largest compute 5796 load 0.024536 is 20.5% of average load 0.119780 LDB: Average compute 0.001367 is 1.1% of average load 0.119780 LDB: TIME 21480.6 LOAD: AVG 0.11978 MAX 0.15983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 21480.6 LOAD: AVG 0.11978 MAX 0.15983 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: TIME 21480.6 LOAD: AVG 0.11978 MAX 0.15983 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: ============== END OF LOAD BALANCING =============== 21480.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21480.6 PRESSURE: 8161000 378.214 -34.9378 27.6443 -34.9379 99.9113 75.8426 27.6443 75.8422 -252.15 GPRESSURE: 8161000 357.944 21.7034 -1.84375 11.5028 114.446 94.0234 -1.97469 27.7232 -147.615 PRESSAVG: 8161000 31.6123 -15.8622 -0.648734 -15.8622 13.6517 -18.2519 -0.648701 -18.2519 -21.3735 GPRESSAVG: 8161000 31.358 -16.1628 -0.693705 -15.7958 14.0929 -18.3081 -0.356673 -18.5776 -21.6141 TIMING: 8161000 CPU: 21478.9, 0.00258629/step Wall: 21478.9, 0.00258629/step, 1.32117 hours remaining, 210.066406 MB of memory in use. ENERGY: 8161000 645.8685 1981.1781 1796.5848 114.4979 -212701.6064 18205.4728 0.0000 0.0000 34498.7745 -155459.2299 298.6585 -189958.0044 -155376.4807 299.7567 75.3253 108.2583 561616.3510 7.9635 7.9456 PRESSURE: 8162000 -364.591 -133.842 -22.2335 -133.843 47.1999 192.93 -22.2338 192.928 228.2 GPRESSURE: 8162000 -324.637 -171.612 16.9193 -105.125 64.8959 209.719 18.8516 179.237 271.927 PRESSAVG: 8162000 8.26766 8.11958 9.49682 8.11956 -36.1388 -21.9301 9.49681 -21.93 22.082 GPRESSAVG: 8162000 8.29309 8.16435 9.19213 8.28745 -36.1302 -21.9029 9.4076 -21.6616 22.0633 TIMING: 8162000 CPU: 21481.4, 0.00256313/step Wall: 21481.4, 0.00256313/step, 1.30862 hours remaining, 210.066406 MB of memory in use. ENERGY: 8162000 618.9089 1942.9951 1820.8424 104.1102 -212883.3885 18134.8825 0.0000 0.0000 34580.5590 -155681.0903 299.3666 -190261.6493 -155583.8106 299.4059 -29.7302 4.0623 561973.6945 -1.9297 -1.9246 PRESSURE: 8163000 56.5303 191.593 88.6676 191.593 120.353 213.947 88.6673 213.948 315.729 GPRESSURE: 8163000 164.261 231.81 139.249 163.11 115.55 197.968 106.81 289.387 327.576 PRESSAVG: 8163000 -16.9655 -24.2559 -37.7109 -24.2559 14.4017 30.013 -37.7109 30.013 22.329 GPRESSAVG: 8163000 -16.8607 -24.4176 -37.65 -24.0711 14.2107 30.0833 -37.1619 30.1401 22.2649 TIMING: 8163000 CPU: 21484, 0.00256061/step Wall: 21484, 0.00256061/step, 1.30662 hours remaining, 210.066406 MB of memory in use. ENERGY: 8163000 646.7069 1901.3880 1829.8251 108.7141 -213271.5223 18465.1148 0.0000 0.0000 34672.7540 -155647.0194 300.1647 -190319.7734 -155550.4879 299.7459 164.2040 202.4626 561582.7716 6.5884 6.5383 PRESSURE: 8164000 67.177 -6.56599 42.3149 -6.56581 -89.14 52.5711 42.3154 52.5725 36.8106 GPRESSURE: 8164000 116.234 -116.7 101.483 129.135 -61.2914 60.6278 -37.6783 51.9035 49.6279 PRESSAVG: 8164000 19.581 7.23834 35.1389 7.23833 -19.4265 -3.12323 35.1389 -3.12327 0.112561 GPRESSAVG: 8164000 19.39 7.59454 35.1481 6.98375 -19.5923 -3.33517 34.9115 -3.30688 0.413637 TIMING: 8164000 CPU: 21486.5, 0.00255681/step Wall: 21486.5, 0.00255681/step, 1.30397 hours remaining, 210.066406 MB of memory in use. ENERGY: 8164000 620.5279 1869.1402 1860.3752 105.0360 -213199.4887 18213.3140 0.0000 0.0000 34633.2067 -155897.8886 299.8223 -190531.0953 -155802.8558 299.1112 4.9492 34.8568 562038.0256 0.0890 0.0704 LDB: ============= START OF LOAD BALANCING ============== 21490.6 LDB: ============== END OF LOAD BALANCING =============== 21490.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21490.6 LDB: ============= START OF LOAD BALANCING ============== 21490.8 LDB: Largest compute 5796 load 0.022848 is 19.1% of average load 0.119766 LDB: Average compute 0.001362 is 1.1% of average load 0.119766 LDB: TIME 21490.8 LOAD: AVG 0.119766 MAX 0.161613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 21490.8 LOAD: AVG 0.119766 MAX 0.161613 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: TIME 21490.8 LOAD: AVG 0.119766 MAX 0.161613 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: ============== END OF LOAD BALANCING =============== 21490.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21490.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8165000 WRITING COORDINATES TO RESTART FILE AT STEP 8165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8165000 -275.056 150.645 125.563 150.645 -133.21 154.845 125.563 154.844 -241.633 GPRESSURE: 8165000 -255.843 110.368 151.342 162.372 -68.0156 119.845 110.828 121.437 -233.423 PRESSAVG: 8165000 34.3163 -21.9824 18.9109 -21.9823 -52.587 -13.01 18.9109 -13.01 23.0354 GPRESSAVG: 8165000 34.408 -22.1455 19.6366 -22.0074 -52.5393 -13.047 18.1434 -12.8766 22.9552 TIMING: 8165000 CPU: 21489.1, 0.00259229/step Wall: 21489.1, 0.00259229/step, 1.32135 hours remaining, 210.781250 MB of memory in use. ENERGY: 8165000 645.3770 1818.4023 1813.6493 102.0897 -212979.6942 17995.9034 0.0000 0.0000 34283.8063 -156320.4663 296.7975 -190604.2725 -156215.3810 297.8928 -216.6330 -185.7605 563518.5729 1.5882 1.6080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8165000 PRESSURE: 8166000 32.6992 -10.1089 -47.4801 -10.1089 0.180634 27.4515 -47.4801 27.452 -192.769 GPRESSURE: 8166000 45.7557 -2.39748 -116.191 49.0697 45.4918 31.7389 -96.0501 51.6647 -159.756 PRESSAVG: 8166000 19.4618 -8.03347 15.9587 -8.03347 -5.91637 2.18545 15.9586 2.18546 6.54749 GPRESSAVG: 8166000 19.2878 -7.75029 15.9084 -8.09171 -5.93146 2.28188 16.2535 2.06567 6.81426 TIMING: 8166000 CPU: 21491.7, 0.0025643/step Wall: 21491.7, 0.0025643/step, 1.30637 hours remaining, 210.781250 MB of memory in use. ENERGY: 8166000 657.4184 1836.0778 1815.9756 108.6183 -213369.6870 18179.7646 0.0000 0.0000 34383.6250 -156388.2074 297.6617 -190771.8324 -156297.1532 297.5033 -53.2963 -22.8362 560631.5025 6.6977 6.7235 PRESSURE: 8167000 7.56357 12.2593 265.172 12.2596 -15.025 282.194 265.173 282.192 -28.813 GPRESSURE: 8167000 74.0665 44.947 286.907 -5.39733 -7.40811 368.412 330.422 240.599 -9.90784 PRESSAVG: 8167000 3.69546 16.1698 23.7482 16.1698 9.69322 9.23548 23.7482 9.23547 -4.72142 GPRESSAVG: 8167000 3.77644 16.0129 23.9561 16.2876 9.73143 9.12571 23.2131 9.14803 -4.86344 TIMING: 8167000 CPU: 21494.3, 0.00256398/step Wall: 21494.3, 0.00256398/step, 1.30549 hours remaining, 210.816406 MB of memory in use. ENERGY: 8167000 670.4826 1855.0470 1823.0768 104.3057 -213500.9416 18361.5816 0.0000 0.0000 34337.8936 -156348.5543 297.2658 -190686.4479 -156257.1766 297.2368 -12.0915 18.9169 562447.0079 2.8891 2.8815 PRESSURE: 8168000 -342.898 -64.6674 48.2987 -64.6683 56.9985 -26.1858 48.2985 -26.1864 -10.2998 GPRESSURE: 8168000 -313.327 -115.366 -43.5014 11.2766 94.8472 -5.73048 67.0365 -63.8733 28.5138 PRESSAVG: 8168000 3.96933 24.6789 13.0586 24.6789 -20.161 3.9913 13.0586 3.99124 28.0446 GPRESSAVG: 8168000 4.12407 24.8263 12.9762 24.926 -20.1567 4.1386 13.2898 4.16869 27.7572 TIMING: 8168000 CPU: 21496.8, 0.00257576/step Wall: 21496.8, 0.00257576/step, 1.31077 hours remaining, 210.816406 MB of memory in use. ENERGY: 8168000 624.4119 1925.4054 1820.1089 101.3672 -213333.6054 18194.5630 0.0000 0.0000 34575.0722 -156092.6769 299.3191 -190667.7490 -155993.7037 298.0130 -98.7331 -63.3219 562660.7782 3.9510 3.9082 LDB: ============= START OF LOAD BALANCING ============== 21500.9 LDB: ============== END OF LOAD BALANCING =============== 21500.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21500.9 LDB: ============= START OF LOAD BALANCING ============== 21501.1 LDB: Largest compute 5796 load 0.024505 is 20.5% of average load 0.119749 LDB: Average compute 0.001361 is 1.1% of average load 0.119749 LDB: TIME 21501.1 LOAD: AVG 0.119749 MAX 0.161112 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 21501.1 LOAD: AVG 0.119749 MAX 0.161112 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.906 MB LDB: TIME 21501.1 LOAD: AVG 0.119749 MAX 0.161112 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.906 MB LDB: ============== END OF LOAD BALANCING =============== 21501.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21501.1 PRESSURE: 8169000 27.9155 -91.5369 2.46332 -91.5364 39.9069 127.581 2.4626 127.58 -31.7272 GPRESSURE: 8169000 71.5981 -81.9575 25.9602 -92.736 64.8775 95.5189 -26.5966 104.142 1.76556 PRESSAVG: 8169000 10.0842 -4.50052 -2.34462 -4.50046 -28.0814 -8.80514 -2.3446 -8.80519 15.1201 GPRESSAVG: 8169000 9.96015 -4.59432 -2.57365 -5.21207 -28.1582 -8.71195 -2.15481 -8.41055 15.3627 TIMING: 8169000 CPU: 21499.4, 0.00258245/step Wall: 21499.4, 0.00258245/step, 1.31346 hours remaining, 210.632812 MB of memory in use. ENERGY: 8169000 640.8989 1907.8644 1851.7459 114.4127 -212996.2250 18255.2171 0.0000 0.0000 34407.8861 -155818.1998 297.8717 -190226.0859 -155731.9615 298.7736 12.0318 46.0804 561171.5175 -0.9590 -0.9451 PRESSURE: 8170000 81.3218 -8.05973 85.5637 -8.06068 218.017 41.5382 85.5646 41.5388 2.55681 GPRESSURE: 8170000 108.145 -16.7233 23.2877 -0.890809 261.789 105.326 61.9237 -31.7441 32.3337 PRESSAVG: 8170000 22.6371 -10.6064 14.8828 -10.6064 13.268 1.37739 14.8828 1.37737 -54.8238 GPRESSAVG: 8170000 22.5593 -10.8053 14.9772 -10.1328 13.7561 1.62891 15.0789 1.23584 -55.1136 TIMING: 8170000 CPU: 21502, 0.00256337/step Wall: 21502, 0.00256337/step, 1.30305 hours remaining, 210.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8170000 676.6796 1914.9722 1867.5168 99.5958 -212927.7448 18059.2760 0.0000 0.0000 34496.6998 -155813.0045 298.6406 -190309.7044 -155718.8412 299.0227 100.6319 134.0893 561003.2803 -6.3063 -6.2661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8170000 WRITING COORDINATES TO RESTART FILE AT STEP 8170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8171000 152.185 -75.5523 -88.6004 -75.553 132.442 -51.5122 -88.6011 -51.5134 260.205 GPRESSURE: 8171000 206.319 -110.289 12.9988 -0.246901 183.779 -63.8871 -115.204 -3.52851 268.261 PRESSAVG: 8171000 -39.2754 -13.4724 28.3436 -13.4724 13.1185 34.8809 28.3436 34.8809 27.4225 GPRESSAVG: 8171000 -39.1906 -13.0432 28.2043 -13.6243 12.7952 34.4586 27.8974 34.5973 28.0859 TIMING: 8171000 CPU: 21504.6, 0.00264351/step Wall: 21504.6, 0.00264351/step, 1.34305 hours remaining, 210.632812 MB of memory in use. ENERGY: 8171000 688.5832 1907.8378 1829.9237 105.3794 -213621.9333 18477.1263 0.0000 0.0000 34447.9915 -156165.0915 298.2189 -190613.0829 -156075.3908 298.8598 181.6105 219.4531 559346.3720 0.4219 0.5635 PRESSURE: 8172000 -234.465 -199.284 -189.539 -199.283 42.5395 -135.387 -189.538 -135.389 -80.2675 GPRESSURE: 8172000 -216.52 -216.864 -194.196 -163.806 114.395 -343.39 -125.952 -74.8184 -63.7538 PRESSAVG: 8172000 36.9784 3.21674 -19.8069 3.21671 -34.604 15.1807 -19.8069 15.1807 11.9136 GPRESSAVG: 8172000 37.4164 3.19951 -19.4026 3.26989 -34.4601 15.7396 -20.244 15.0587 11.4155 TIMING: 8172000 CPU: 21507.2, 0.0025623/step Wall: 21507.2, 0.0025623/step, 1.30108 hours remaining, 210.738281 MB of memory in use. ENERGY: 8172000 635.8638 1903.7272 1837.7876 102.5622 -213202.0910 18241.7685 0.0000 0.0000 34548.3627 -155932.0189 299.0878 -190480.3816 -155833.4398 298.3970 -90.7311 -55.2927 562481.2859 4.7626 4.7906 LDB: ============= START OF LOAD BALANCING ============== 21511.2 LDB: ============== END OF LOAD BALANCING =============== 21511.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21511.2 LDB: ============= START OF LOAD BALANCING ============== 21511.5 LDB: Largest compute 5796 load 0.023850 is 19.9% of average load 0.119870 LDB: Average compute 0.001363 is 1.1% of average load 0.119870 LDB: TIME 21511.5 LOAD: AVG 0.11987 MAX 0.160809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.34 MB LDB: TIME 21511.5 LOAD: AVG 0.11987 MAX 0.160809 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: TIME 21511.5 LOAD: AVG 0.11987 MAX 0.160809 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: ============== END OF LOAD BALANCING =============== 21511.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21511.5 PRESSURE: 8173000 11.3957 -106.763 -221.031 -106.762 -186.594 60.0506 -221.03 60.053 96.9906 GPRESSURE: 8173000 75.4903 -114.163 -188.37 -140.051 -195.875 120.645 -109.861 59.1902 144.193 PRESSAVG: 8173000 0.545117 -7.01486 -2.57123 -7.01486 8.86476 7.75928 -2.57123 7.75923 2.66054 GPRESSAVG: 8173000 0.278201 -7.115 -3.00816 -6.57777 8.99206 8.07107 -2.02132 7.90014 2.74454 TIMING: 8173000 CPU: 21509.8, 0.00258801/step Wall: 21509.8, 0.00258801/step, 1.31342 hours remaining, 210.835938 MB of memory in use. ENERGY: 8173000 641.1937 1898.9133 1815.9420 111.5421 -212739.4514 18047.5893 0.0000 0.0000 34626.6252 -155597.6458 299.7654 -190224.2710 -155502.7310 298.8187 -26.0691 7.9361 560994.0612 4.0235 4.0049 PRESSURE: 8174000 158.534 -59.1779 61.7201 -59.1776 -1.60551 -44.4616 61.7187 -44.4612 69.1572 GPRESSURE: 8174000 234.576 -92.1397 35.2102 -43.0397 3.91661 -101.865 138.349 -18.5816 92.41 PRESSAVG: 8174000 6.1136 18.338 -11.5355 18.338 -12.4727 -11.8414 -11.5355 -11.8414 2.30606 GPRESSAVG: 8174000 6.07894 18.2715 -11.7746 18.3753 -12.6519 -12.3809 -11.4008 -11.8445 2.57462 TIMING: 8174000 CPU: 21512.4, 0.00257231/step Wall: 21512.4, 0.00257231/step, 1.30473 hours remaining, 210.835938 MB of memory in use. ENERGY: 8174000 609.0339 1895.8264 1801.6284 97.9265 -213291.0837 18458.8277 0.0000 0.0000 34367.7014 -156060.1394 297.5238 -190427.8408 -155970.1427 298.7924 75.3618 110.3010 562160.8406 -1.3510 -1.3328 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8175000 WRITING COORDINATES TO RESTART FILE AT STEP 8175000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8175000 229.077 -132.729 98.8926 -132.729 -2.63361 33.5933 98.8932 33.593 137.934 GPRESSURE: 8175000 246.077 -100.736 76.9652 -105.765 48.4422 -17.129 61.7286 89.2098 173.967 PRESSAVG: 8175000 6.28247 -10.5854 -6.51242 -10.5854 -16.9853 0.364604 -6.51241 0.364593 -3.97018 GPRESSAVG: 8175000 6.22537 -10.7633 -6.28053 -10.8185 -16.777 0.262418 -6.69078 0.748982 -4.32307 TIMING: 8175000 CPU: 21514.9, 0.00258304/step Wall: 21514.9, 0.00258304/step, 1.30946 hours remaining, 210.835938 MB of memory in use. ENERGY: 8175000 619.4286 1900.4928 1824.5576 110.2201 -213451.6615 18349.4604 0.0000 0.0000 34544.8991 -156102.6029 299.0578 -190647.5020 -156009.2396 298.3855 121.4591 156.1622 559231.3985 -4.8910 -4.9582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8175000 WRITING VELOCITIES TO RESTART FILE AT STEP 8175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8176000 -0.964334 250.542 -1.66912 250.541 97.1684 289.516 -1.66917 289.517 -34.766 GPRESSURE: 8176000 19.9291 218.243 125.482 277.418 177.738 329.437 -40.3741 264.845 -46.0359 PRESSAVG: 8176000 2.91411 -20.0389 16.799 -20.039 13.313 6.86043 16.799 6.86041 -31.9324 GPRESSAVG: 8176000 2.9726 -20.0359 17.2669 -20.0706 13.0939 7.10086 16.9996 6.67699 -32.1083 TIMING: 8176000 CPU: 21517.5, 0.00257268/step Wall: 21517.5, 0.00257268/step, 1.30349 hours remaining, 210.835938 MB of memory in use. ENERGY: 8176000 661.5712 1899.1471 1847.1238 110.2981 -212816.1983 18240.8518 0.0000 0.0000 34330.6866 -155726.5198 297.2034 -190057.2064 -155634.5504 298.8802 20.4794 50.5436 563307.1631 -5.2351 -5.3472 LDB: ============= START OF LOAD BALANCING ============== 21521.5 LDB: ============== END OF LOAD BALANCING =============== 21521.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21521.5 LDB: ============= START OF LOAD BALANCING ============== 21521.8 LDB: Largest compute 5796 load 0.023706 is 19.8% of average load 0.119872 LDB: Average compute 0.001358 is 1.1% of average load 0.119872 LDB: TIME 21521.8 LOAD: AVG 0.119872 MAX 0.164341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 21521.8 LOAD: AVG 0.119872 MAX 0.164341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: TIME 21521.8 LOAD: AVG 0.119872 MAX 0.164341 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21521.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21521.8 PRESSURE: 8177000 -186.657 -154.795 -283.267 -154.795 -311.703 65.8662 -283.267 65.8667 -107.198 GPRESSURE: 8177000 -177.42 -95.349 -315.482 -131.239 -226.489 65.5687 -257.302 114.958 -105.763 PRESSAVG: 8177000 -7.07439 0.481678 0.473603 0.481644 -16.1974 4.27068 0.473648 4.27067 17.3748 GPRESSAVG: 8177000 -7.38399 0.57279 0.424925 0.301954 -16.0956 4.08146 0.0853275 3.91027 17.4165 TIMING: 8177000 CPU: 21520.1, 0.00258664/step Wall: 21520.1, 0.00258664/step, 1.30985 hours remaining, 211.078125 MB of memory in use. ENERGY: 8177000 617.4088 1909.0655 1819.3119 100.1463 -212626.3859 17902.4083 0.0000 0.0000 34480.0585 -155797.9866 298.4965 -190278.0451 -155700.4153 299.1181 -201.8526 -169.8905 562389.4357 -1.9657 -2.0210 PRESSURE: 8178000 -12.8847 -220.087 -30.0806 -220.088 -153.482 38.0732 -30.0797 38.0741 -135.473 GPRESSURE: 8178000 26.4772 -209.806 81.2599 -239.994 -165.402 65.4613 -34.5306 90.9342 -58.8531 PRESSAVG: 8178000 26.2689 -0.016775 -8.79751 -0.016811 -18.9897 34.6638 -8.79752 34.6638 -8.68384 GPRESSAVG: 8178000 26.2621 -0.0882625 -9.0397 -0.409949 -19.2955 34.6312 -8.88189 34.821 -8.47212 TIMING: 8178000 CPU: 21522.7, 0.00257442/step Wall: 21522.7, 0.00257442/step, 1.30294 hours remaining, 211.078125 MB of memory in use. ENERGY: 8178000 640.2146 1903.7386 1835.7167 97.0512 -212927.3128 18085.4905 0.0000 0.0000 34764.4865 -155600.6147 300.9588 -190365.1012 -155508.0436 299.2631 -100.6133 -65.9260 561859.8768 -0.4682 -0.5019 PRESSURE: 8179000 -38.0483 -97.8976 137.261 -97.8977 193.759 -44.5213 137.261 -44.5223 -229.609 GPRESSURE: 8179000 -24.3956 -104.673 76.1998 -115.226 234.501 -83.956 97.951 -93.5466 -179.594 PRESSAVG: 8179000 -0.636678 9.20404 34.8808 9.20406 3.88879 7.00659 34.8809 7.00659 11.1457 GPRESSAVG: 8179000 -0.398183 8.58958 34.525 9.99463 3.6999 7.10958 35.0471 6.87102 10.7652 TIMING: 8179000 CPU: 21525.2, 0.00257601/step Wall: 21525.2, 0.00257601/step, 1.30303 hours remaining, 211.078125 MB of memory in use. ENERGY: 8179000 641.8375 1887.6933 1816.9467 102.0723 -212753.5627 18095.7860 0.0000 0.0000 34826.7934 -155382.4334 301.4982 -190209.2268 -155280.8448 299.8146 -24.6326 10.1705 562308.1487 4.7993 4.6890 PRESSURE: 8180000 74.7472 -134.972 54.7216 -134.973 321.868 106.089 54.7217 106.089 104.595 GPRESSURE: 8180000 133.835 -144.411 53.1103 -90.4715 302.712 44.2011 122.822 123.117 159.225 PRESSAVG: 8180000 -1.70482 23.1271 0.297242 23.1271 -2.33837 -11.1847 0.297259 -11.1848 12.1375 GPRESSAVG: 8180000 -2.23676 23.4696 0.582073 22.8089 -2.14707 -11.0634 0.683308 -11.0363 12.385 TIMING: 8180000 CPU: 21527.8, 0.00256541/step Wall: 21527.8, 0.00256541/step, 1.29696 hours remaining, 211.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8180000 669.3459 1852.5619 1847.6218 116.7236 -213119.1411 18470.7753 0.0000 0.0000 34590.3043 -155571.8083 299.4509 -190162.1126 -155481.5277 299.4456 167.0702 198.5909 562094.8381 2.6981 2.6671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8180000 WRITING COORDINATES TO RESTART FILE AT STEP 8180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21531.9 LDB: ============== END OF LOAD BALANCING =============== 21531.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21531.9 LDB: ============= START OF LOAD BALANCING ============== 21532.1 LDB: Largest compute 5796 load 0.026078 is 21.8% of average load 0.119859 LDB: Average compute 0.001352 is 1.1% of average load 0.119859 LDB: TIME 21532.1 LOAD: AVG 0.119859 MAX 0.162117 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 21532.1 LOAD: AVG 0.119859 MAX 0.162117 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.199 MB LDB: TIME 21532.1 LOAD: AVG 0.119859 MAX 0.162117 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.199 MB LDB: ============== END OF LOAD BALANCING =============== 21532.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21532.1 PRESSURE: 8181000 -277.156 59.6301 -13.8083 59.6305 -10.7642 71.937 -13.808 71.9373 10.0792 GPRESSURE: 8181000 -209.072 -61.1776 -27.5272 57.6761 -56.7155 52.5289 -39.0429 103.816 75.9955 PRESSAVG: 8181000 -4.27609 -1.28545 -15.5449 -1.28539 24.6936 -4.12568 -15.5449 -4.12568 -1.16615 GPRESSAVG: 8181000 -4.23982 -1.73158 -16.0613 -1.20674 24.5034 -3.81366 -15.7804 -4.37396 -0.940422 TIMING: 8181000 CPU: 21530.4, 0.00261557/step Wall: 21530.4, 0.00261557/step, 1.32159 hours remaining, 209.484375 MB of memory in use. ENERGY: 8181000 642.5264 1936.8640 1835.0928 106.7625 -212289.6510 17766.0790 0.0000 0.0000 34494.8670 -155507.4593 298.6247 -190002.3263 -155410.5351 299.7927 -92.6138 -63.2639 562228.9269 6.4171 6.4411 PRESSURE: 8182000 30.1521 -51.7368 85.0531 -51.7379 -84.6027 141.764 85.0519 141.766 126.507 GPRESSURE: 8182000 55.7497 -104.298 39.328 30.1968 -81.7145 140.647 97.8767 216.382 204.402 PRESSAVG: 8182000 24.4895 -20.7907 -6.02092 -20.7907 -20.9347 32.0004 -6.02095 32.0004 -23.384 GPRESSAVG: 8182000 24.6436 -20.3343 -5.58405 -21.1904 -21.0413 31.6553 -6.14248 32.0685 -23.4067 TIMING: 8182000 CPU: 21533, 0.00257518/step Wall: 21533, 0.00257518/step, 1.30046 hours remaining, 209.484375 MB of memory in use. ENERGY: 8182000 656.1627 1979.5787 1834.9908 101.9609 -212470.2145 18124.6847 0.0000 0.0000 34492.9164 -155279.9203 298.6078 -189772.8367 -155186.4732 300.1481 24.0187 59.4791 561904.6355 -6.6098 -6.6014 PRESSURE: 8183000 122.806 48.8629 -46.544 48.8636 32.0105 -69.1317 -46.5436 -69.1325 -26.4169 GPRESSURE: 8183000 153.844 -13.6301 -84.8203 122.757 76.2593 -88.9645 9.78461 -92.5906 2.9743 PRESSAVG: 8183000 23.3437 -11.6779 6.41455 -11.6779 -32.6053 -26.4997 6.41456 -26.4997 5.56329 GPRESSAVG: 8183000 23.6363 -11.8466 5.90999 -11.6983 -32.4911 -26.1422 6.76043 -26.3562 5.25745 TIMING: 8183000 CPU: 21535.6, 0.00256864/step Wall: 21535.6, 0.00256864/step, 1.29645 hours remaining, 209.484375 MB of memory in use. ENERGY: 8183000 619.9457 1925.5950 1860.7076 108.2001 -212893.3198 18142.2212 0.0000 0.0000 34532.5016 -155704.1486 298.9505 -190236.6502 -155616.9804 299.6284 42.7997 77.6927 561965.4409 -1.2328 -1.1991 PRESSURE: 8184000 435.142 -159.492 -40.5271 -159.491 37.3467 31.1722 -40.5274 31.1702 70.0353 GPRESSURE: 8184000 439.919 -131.821 -13.0636 -105.348 84.6194 11.8324 42.6555 -12.1767 114.617 PRESSAVG: 8184000 28.1056 -18.809 8.01438 -18.809 16.6202 22.5348 8.01437 22.5349 -56.2185 GPRESSAVG: 8184000 28.2216 -18.4187 8.12834 -18.8718 16.529 22.4778 7.47355 22.2638 -56.4653 TIMING: 8184000 CPU: 21538.1, 0.00256368/step Wall: 21538.1, 0.00256368/step, 1.29323 hours remaining, 209.484375 MB of memory in use. ENERGY: 8184000 644.2234 1858.0260 1831.6359 115.2772 -213214.0017 18438.8986 0.0000 0.0000 34672.4549 -155653.4858 300.1621 -190325.9407 -155566.8589 299.2315 180.8412 213.0517 561984.8080 -3.8309 -3.9049 LDB: ============= START OF LOAD BALANCING ============== 21542.2 LDB: ============== END OF LOAD BALANCING =============== 21542.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21542.2 LDB: ============= START OF LOAD BALANCING ============== 21542.4 LDB: Largest compute 5796 load 0.024556 is 20.5% of average load 0.119890 LDB: Average compute 0.001358 is 1.1% of average load 0.119890 LDB: TIME 21542.4 LOAD: AVG 0.11989 MAX 0.159952 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.77 MB LDB: TIME 21542.4 LOAD: AVG 0.11989 MAX 0.159952 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 21542.4 LOAD: AVG 0.11989 MAX 0.159952 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: ============== END OF LOAD BALANCING =============== 21542.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21542.4 PRESSURE: 8185000 -177.643 143.305 -5.71223 143.305 155.048 93.556 -5.71194 93.5557 -63.1584 GPRESSURE: 8185000 -134.174 170.321 -40.9562 43.6518 147.311 96.1489 -44.9576 123.404 17.8346 PRESSAVG: 8185000 15.7612 1.31624 -4.58716 1.31622 -3.91876 13.3785 -4.58715 13.3785 -7.91011 GPRESSAVG: 8185000 15.4154 0.811121 -4.73808 1.49278 -3.94066 13.0025 -4.64972 13.5725 -7.53249 TIMING: 8185000 CPU: 21540.7, 0.00258438/step Wall: 21540.7, 0.00258438/step, 1.30296 hours remaining, 210.632812 MB of memory in use. ENERGY: 8185000 660.5533 1905.8350 1808.3752 111.4147 -213060.2497 18082.3369 0.0000 0.0000 34381.2963 -156110.4383 297.6415 -190491.7346 -156008.4956 299.0192 -28.5843 10.3239 561978.4250 1.3108 1.3141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8185000 WRITING COORDINATES TO RESTART FILE AT STEP 8185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8186000 -75.4919 -61.8775 -157.614 -61.8771 29.701 116.332 -157.614 116.332 -50.4486 GPRESSURE: 8186000 -14.6823 -45.4678 -55.547 -36.6179 57.1014 55.6879 -217.709 112.718 -39.7413 PRESSAVG: 8186000 -15.7768 -37.0094 8.38519 -37.0094 9.97721 21.0191 8.38519 21.0191 6.23638 GPRESSAVG: 8186000 -15.607 -37.0701 8.25289 -37.2894 10.2163 21.4674 8.68949 21.1145 5.82513 TIMING: 8186000 CPU: 21544.7, 0.00395532/step Wall: 21544.7, 0.00395532/step, 1.99304 hours remaining, 210.632812 MB of memory in use. ENERGY: 8186000 625.2212 1887.4304 1837.0980 116.0874 -213398.6515 18251.8735 0.0000 0.0000 34531.7092 -156149.2317 298.9437 -190680.9409 -156059.6732 297.5473 -32.0798 0.8926 562312.9831 0.1456 0.1448 PRESSURE: 8187000 47.3298 -37.9407 122.03 -37.9403 -16.407 -72.3841 122.029 -72.3855 33.672 GPRESSURE: 8187000 79.5612 4.36519 116.576 9.65077 -10.1822 -122.428 113.991 -41.6813 97.6976 PRESSAVG: 8187000 -8.94048 -23.8747 -9.24975 -23.8747 -17.3016 -44.7032 -9.24974 -44.7032 11.6436 GPRESSAVG: 8187000 -8.9199 -23.6142 -9.40872 -23.6749 -17.5827 -44.9768 -9.08317 -44.7331 11.9238 TIMING: 8187000 CPU: 21547.2, 0.00256342/step Wall: 21547.2, 0.00256342/step, 1.29097 hours remaining, 210.632812 MB of memory in use. ENERGY: 8187000 642.3420 1941.3443 1826.1257 114.4190 -212974.9275 18337.7921 0.0000 0.0000 34428.2691 -155684.6352 298.0482 -190112.9043 -155604.7063 298.7404 21.5316 55.6922 562933.7892 -4.8662 -4.8596 PRESSURE: 8188000 164.286 -92.6385 82.2032 -92.6383 84.6821 142.222 82.2033 142.222 -54.2799 GPRESSURE: 8188000 222.45 -102.807 26.902 -102.993 143.177 119.674 86.424 123.962 -76.5408 PRESSAVG: 8188000 2.71729 -18.5851 9.90192 -18.5852 -17.791 2.54792 9.90192 2.54791 23.4188 GPRESSAVG: 8188000 2.86882 -18.7092 10.5621 -18.4951 -17.8198 2.48563 9.28218 2.24332 23.1827 TIMING: 8188000 CPU: 21549.8, 0.00256535/step Wall: 21549.8, 0.00256535/step, 1.29123 hours remaining, 210.632812 MB of memory in use. ENERGY: 8188000 626.3055 1923.3683 1846.2254 103.5301 -213218.6420 18294.2425 0.0000 0.0000 34552.7276 -155872.2426 299.1256 -190424.9702 -155783.5588 298.7625 64.8960 96.3624 562405.7156 2.7817 2.7439 LDB: ============= START OF LOAD BALANCING ============== 21553.8 LDB: ============== END OF LOAD BALANCING =============== 21553.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21553.8 LDB: ============= START OF LOAD BALANCING ============== 21554.1 LDB: Largest compute 5796 load 0.023854 is 19.9% of average load 0.119839 LDB: Average compute 0.001358 is 1.1% of average load 0.119839 LDB: TIME 21554.1 LOAD: AVG 0.119839 MAX 0.163946 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.176 MB LDB: TIME 21554.1 LOAD: AVG 0.119839 MAX 0.163946 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.176 MB LDB: TIME 21554.1 LOAD: AVG 0.119839 MAX 0.163946 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.176 MB LDB: ============== END OF LOAD BALANCING =============== 21554.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21554.1 PRESSURE: 8189000 -215.656 67.606 -165.79 67.605 -57.2201 -4.89924 -165.791 -4.89729 -287.242 GPRESSURE: 8189000 -197.668 105.382 -135.198 -68.9971 -12.559 12.2495 -103.577 -62.7727 -251.549 PRESSAVG: 8189000 -1.596 -29.3058 4.76906 -29.3058 -1.78851 -18.9153 4.76901 -18.9153 -3.16706 GPRESSAVG: 8189000 -1.4496 -29.3417 4.66194 -28.9998 -1.7858 -18.9467 5.12031 -18.1699 -3.32544 TIMING: 8189000 CPU: 21552.4, 0.00258669/step Wall: 21552.4, 0.00258669/step, 1.30125 hours remaining, 210.050781 MB of memory in use. ENERGY: 8189000 633.9813 1914.8913 1817.2437 105.5187 -212559.4201 17932.6383 0.0000 0.0000 34302.2037 -155852.9431 296.9568 -190155.1468 -155761.6337 298.8706 -186.7063 -153.9253 564323.2621 -2.1839 -2.1869 PRESSURE: 8190000 -348.095 168.676 10.6855 168.675 51.0951 2.28431 10.6849 2.28359 -44.2659 GPRESSURE: 8190000 -338.443 76.336 95.3861 193.755 34.9782 0.850669 24.6707 1.69006 54.9513 PRESSAVG: 8190000 4.6499 -16.8537 9.964 -16.8537 28.9258 5.57029 9.96396 5.5703 -16.4984 GPRESSAVG: 8190000 4.70324 -16.9363 9.86729 -17.0086 28.86 5.92531 9.71144 4.8997 -16.441 TIMING: 8190000 CPU: 21555, 0.00256291/step Wall: 21555, 0.00256291/step, 1.28857 hours remaining, 210.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8190000 619.5093 1915.9613 1830.4068 105.6358 -212940.0715 18130.6097 0.0000 0.0000 34186.2469 -156151.7017 295.9530 -190337.9486 -156059.4243 298.1961 -113.7553 -82.8380 563280.7323 5.6924 5.7074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8190000 WRITING VELOCITIES TO RESTART FILE AT STEP 8190000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8190000 WRITING COORDINATES TO RESTART FILE AT STEP 8190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8191000 -166.474 11.9435 -148.127 11.9437 4.17687 102.589 -148.128 102.59 -101.008 GPRESSURE: 8191000 -123.679 -59.6582 -75.7396 -18.6205 -14.9321 81.1647 -166.926 107.599 -26.2629 PRESSAVG: 8191000 -1.83886 11.7007 32.3387 11.7007 11.0871 -8.02167 32.3387 -8.02166 -2.79869 GPRESSAVG: 8191000 -1.89071 11.7706 32.0583 11.5893 11.1821 -8.5335 32.5256 -7.62387 -2.61009 TIMING: 8191000 CPU: 21557.6, 0.00260099/step Wall: 21557.6, 0.00260099/step, 1.307 hours remaining, 210.050781 MB of memory in use. ENERGY: 8191000 663.7999 1881.0082 1840.6255 110.3347 -212993.7061 18025.3341 0.0000 0.0000 34526.5689 -155946.0348 298.8992 -190472.6037 -155847.4170 297.7721 -87.7684 -54.9579 562713.1441 2.1499 2.2271 PRESSURE: 8192000 149.251 184.698 -45.136 184.696 -57.0849 138.653 -45.1357 138.652 7.02777 GPRESSURE: 8192000 225.457 195.15 -7.1916 133.316 -33.7165 103.591 -86.3788 80.5787 6.45361 PRESSAVG: 8192000 22.1533 -9.08519 29.4781 -9.0852 -4.06039 -10.0909 29.4781 -10.0909 -14.9337 GPRESSAVG: 8192000 22.6001 -8.40742 29.9691 -9.49279 -3.83307 -10.3478 29.3558 -9.99253 -15.3803 TIMING: 8192000 CPU: 21560.1, 0.00257491/step Wall: 21560.1, 0.00257491/step, 1.29318 hours remaining, 210.289062 MB of memory in use. ENERGY: 8192000 644.8697 1886.6650 1817.9057 109.1600 -212894.2338 18148.8679 0.0000 0.0000 34681.5546 -155605.2109 300.2409 -190286.7655 -155505.4823 299.0329 33.0646 66.0647 561328.8283 1.0531 1.1289 LDB: ============= START OF LOAD BALANCING ============== 21564.2 LDB: ============== END OF LOAD BALANCING =============== 21564.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21564.2 LDB: ============= START OF LOAD BALANCING ============== 21564.4 LDB: Largest compute 5796 load 0.024313 is 20.3% of average load 0.119790 LDB: Average compute 0.001355 is 1.1% of average load 0.119790 LDB: TIME 21564.4 LOAD: AVG 0.11979 MAX 0.164455 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.051 MB LDB: TIME 21564.4 LOAD: AVG 0.11979 MAX 0.164455 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 21564.4 LOAD: AVG 0.11979 MAX 0.164455 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21564.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21564.4 PRESSURE: 8193000 102.503 6.39577 32.7325 6.39726 -204.537 -11.233 32.7305 -11.2324 37.2517 GPRESSURE: 8193000 110.707 -38.5502 55.7201 48.8913 -166.674 -68.4051 45.1382 58.3001 85.6522 PRESSAVG: 8193000 -11.4351 -7.72965 4.18359 -7.72965 13.613 -3.7708 4.18354 -3.77077 3.64931 GPRESSAVG: 8193000 -11.678 -8.14673 3.5012 -7.43268 13.7057 -3.58922 4.65042 -3.49976 3.68433 TIMING: 8193000 CPU: 21562.7, 0.0025867/step Wall: 21562.7, 0.0025867/step, 1.29838 hours remaining, 210.050781 MB of memory in use. ENERGY: 8193000 592.9673 1909.8943 1842.7518 115.9108 -212961.8702 18371.4555 0.0000 0.0000 34702.6841 -155426.2064 300.4238 -190128.8905 -155328.6322 299.8509 -21.5940 9.8948 563569.7697 1.9424 1.9040 PRESSURE: 8194000 25.3491 24.6209 54.6086 24.6208 11.1469 41.1787 54.6076 41.1786 247.34 GPRESSURE: 8194000 48.9758 60.1399 -11.927 40.5747 32.9238 -16.2876 41.3766 36.2637 304.637 PRESSAVG: 8194000 -11.3173 10.6503 -9.91564 10.6503 -25.1646 1.25602 -9.91562 1.25602 30.244 GPRESSAVG: 8194000 -11.2063 10.7432 -9.29551 10.8754 -25.5474 0.824104 -10.0291 0.988256 30.4925 TIMING: 8194000 CPU: 21565.3, 0.0025644/step Wall: 21565.3, 0.0025644/step, 1.28647 hours remaining, 210.050781 MB of memory in use. ENERGY: 8194000 646.9764 1909.1891 1830.9000 110.0438 -212520.2447 17972.1845 0.0000 0.0000 34399.8286 -155651.1222 297.8020 -190050.9508 -155555.5048 299.6819 94.6120 128.8454 560460.5600 -2.0793 -2.0871 PRESSURE: 8195000 132.096 -52.9678 107.786 -52.9677 163.865 -133.4 107.786 -133.401 171.007 GPRESSURE: 8195000 220.702 -112.035 47.6867 8.5165 167.802 -179.067 97.2099 -96.8737 184.451 PRESSAVG: 8195000 -19.3148 -3.25093 3.25046 -3.25093 -3.2655 6.73304 3.25049 6.73302 24.8003 GPRESSAVG: 8195000 -19.1262 -3.59098 3.36073 -3.40904 -3.48146 6.64018 3.35995 7.39261 24.4587 TIMING: 8195000 CPU: 21567.9, 0.0025724/step Wall: 21567.9, 0.0025724/step, 1.28977 hours remaining, 210.050781 MB of memory in use. ENERGY: 8195000 645.7886 1962.5721 1823.1381 110.4095 -213354.4253 18474.4888 0.0000 0.0000 34532.7376 -155805.2906 298.9526 -190338.0282 -155708.4755 299.6639 155.6563 190.9850 561136.0373 0.7400 0.6170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8195000 WRITING COORDINATES TO RESTART FILE AT STEP 8195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8196000 -215.114 -122.67 -59.1402 -122.671 -312.001 -139.326 -59.1399 -139.326 26.8668 GPRESSURE: 8196000 -172.307 -53.0457 -2.09241 -127.213 -262.589 -127.864 -110.419 -112.699 32.185 PRESSAVG: 8196000 -39.1064 -23.3669 48.5133 -23.3669 10.8803 -24.8583 48.5133 -24.8582 13.7287 GPRESSAVG: 8196000 -39.1775 -23.2366 48.6156 -23.4212 11.0974 -24.2632 48.4006 -25.4823 13.5229 TIMING: 8196000 CPU: 21570.4, 0.00258705/step Wall: 21570.4, 0.00258705/step, 1.2964 hours remaining, 210.050781 MB of memory in use. ENERGY: 8196000 664.0528 1927.3958 1840.9440 107.6279 -212558.8091 17816.0351 0.0000 0.0000 34325.5932 -155877.1603 297.1593 -190202.7535 -155778.0931 299.2794 -166.7492 -134.2371 561389.0166 -4.8325 -4.8524 LDB: ============= START OF LOAD BALANCING ============== 21574.5 LDB: ============== END OF LOAD BALANCING =============== 21574.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21574.5 LDB: ============= START OF LOAD BALANCING ============== 21574.7 LDB: Largest compute 5796 load 0.022471 is 18.8% of average load 0.119827 LDB: Average compute 0.001353 is 1.1% of average load 0.119827 LDB: TIME 21574.7 LOAD: AVG 0.119827 MAX 0.164369 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.105 MB LDB: TIME 21574.7 LOAD: AVG 0.119827 MAX 0.164369 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.309 MB LDB: TIME 21574.7 LOAD: AVG 0.119827 MAX 0.164369 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.309 MB LDB: ============== END OF LOAD BALANCING =============== 21574.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21574.7 PRESSURE: 8197000 300.19 7.15283 165.814 7.15206 -75.0456 98.5827 165.813 98.5821 -48.8275 GPRESSURE: 8197000 340.7 -73.0747 130.729 -38.3936 -80.6624 70.446 132.669 41.7598 23.6796 PRESSAVG: 8197000 20.4545 32.9849 6.27334 32.9849 -9.22988 -13.8124 6.27337 -13.8124 13.5958 GPRESSAVG: 8197000 20.3381 33.2874 6.41327 33.2185 -9.29053 -13.7043 6.07095 -13.9332 13.5137 TIMING: 8197000 CPU: 21573, 0.00257403/step Wall: 21573, 0.00257403/step, 1.28916 hours remaining, 210.753906 MB of memory in use. ENERGY: 8197000 622.5665 1884.0133 1838.4362 125.6587 -213168.4726 18276.7353 0.0000 0.0000 34471.8322 -155949.2306 298.4253 -190421.0628 -155850.8582 298.6840 58.7723 94.5724 561923.3552 8.2735 8.1871 PRESSURE: 8198000 221.988 29.2923 47.7838 29.2918 -80.2586 44.2923 47.7839 44.2915 -73.824 GPRESSURE: 8198000 175.174 13.6115 84.2942 36.3918 8.41052 144.966 5.86579 18.7523 -24.5716 PRESSAVG: 8198000 -10.0986 8.21296 -10.0143 8.21297 -4.22668 20.3744 -10.0142 20.3744 9.67856 GPRESSAVG: 8198000 -10.2649 7.97181 -9.93823 8.18726 -4.01573 20.5162 -9.93273 20.0868 9.68448 TIMING: 8198000 CPU: 21575.6, 0.00256566/step Wall: 21575.6, 0.00256566/step, 1.28425 hours remaining, 210.753906 MB of memory in use. ENERGY: 8198000 632.6435 1898.9751 1822.3970 105.4906 -212864.3177 18169.2404 0.0000 0.0000 34501.5016 -155734.0695 298.6822 -190235.5711 -155639.0298 298.7588 22.6350 53.0044 562816.3650 -1.5489 -1.5320 PRESSURE: 8199000 -99.4554 36.564 -5.46196 36.5647 -19.8487 -202.873 -5.46153 -202.873 -181.622 GPRESSURE: 8199000 -38.2242 -20.5607 21.825 99.5532 11.5555 -250.192 -36.3746 -210.634 -175.871 PRESSAVG: 8199000 3.44418 2.16948 -14.7028 2.1695 -2.70567 -43.4861 -14.7028 -43.4861 -7.74779 GPRESSAVG: 8199000 3.65386 1.94165 -14.8293 2.4931 -3.14899 -43.9414 -14.4506 -42.9491 -7.47401 TIMING: 8199000 CPU: 21578.1, 0.00256935/step Wall: 21578.1, 0.00256935/step, 1.28539 hours remaining, 210.753906 MB of memory in use. ENERGY: 8199000 628.5467 1915.0736 1822.6726 96.9082 -212413.3480 17995.6012 0.0000 0.0000 34523.8461 -155430.6996 298.8756 -189954.5456 -155336.9967 299.8874 -100.3086 -67.5133 562431.9657 -2.3364 -2.3230 PRESSURE: 8200000 -346.125 197.527 -82.1284 197.528 -194.411 27.3828 -82.1278 27.3819 58.2933 GPRESSURE: 8200000 -309.564 174.167 -17.6498 239.06 -167.941 -11.8059 -76.2495 11.7051 90.765 PRESSAVG: 8200000 9.26567 16.7646 2.23311 16.7646 4.79277 -4.92857 2.23316 -4.9286 -2.8047 GPRESSAVG: 8200000 9.13593 17.1155 2.26775 16.7092 4.78581 -4.69789 2.24846 -5.29323 -2.99557 TIMING: 8200000 CPU: 21580.7, 0.00256975/step Wall: 21580.7, 0.00256975/step, 1.28488 hours remaining, 210.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8200000 639.1550 1919.8497 1825.6007 119.8708 -212205.7172 17792.7324 0.0000 0.0000 34363.6404 -155544.8683 297.4887 -189908.5087 -155447.1861 299.3792 -160.7475 -128.9134 562257.4130 3.7512 3.6421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8200000 WRITING COORDINATES TO RESTART FILE AT STEP 8200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21584.8 LDB: ============== END OF LOAD BALANCING =============== 21584.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21584.8 LDB: ============= START OF LOAD BALANCING ============== 21585.1 LDB: Largest compute 5796 load 0.023886 is 19.9% of average load 0.119878 LDB: Average compute 0.001358 is 1.1% of average load 0.119878 LDB: TIME 21585.1 LOAD: AVG 0.119878 MAX 0.162476 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 21585.1 LOAD: AVG 0.119878 MAX 0.162476 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: TIME 21585.1 LOAD: AVG 0.119878 MAX 0.162476 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: ============== END OF LOAD BALANCING =============== 21585.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21585.1 PRESSURE: 8201000 34.5805 80.3052 30.0924 80.3047 -118.28 -157.501 30.0921 -157.5 65.1544 GPRESSURE: 8201000 58.8159 6.63845 64.4048 77.5222 -34.5934 -96.4091 6.32875 -169.452 56.5137 PRESSAVG: 8201000 25.7763 -2.20077 7.73753 -2.20078 -10.2169 -34.4351 7.7375 -34.4351 -8.37169 GPRESSAVG: 8201000 25.6083 -2.33802 7.76252 -2.36338 -10.2254 -34.6164 8.01597 -34.2418 -8.35762 TIMING: 8201000 CPU: 21583.4, 0.00265471/step Wall: 21583.4, 0.00265471/step, 1.32662 hours remaining, 210.566406 MB of memory in use. ENERGY: 8201000 646.7647 1883.3890 1860.2770 108.1835 -212638.6662 18179.1808 0.0000 0.0000 34537.7614 -155423.1098 298.9961 -189960.8712 -155326.1474 299.8426 -6.1816 26.9121 562875.4793 2.3959 2.3418 PRESSURE: 8202000 -125.365 0.123738 -60.5092 0.124165 -297.25 16.1038 -60.5085 16.1027 -153.313 GPRESSURE: 8202000 -89.0566 13.3695 63.0527 -81.5113 -251.411 26.0079 -80.6565 -20.7278 -121.877 PRESSAVG: 8202000 34.7379 10.6038 -26.9751 10.6037 17.4745 51.0239 -26.975 51.0239 -40.673 GPRESSAVG: 8202000 34.784 10.9429 -26.9502 10.6195 17.4324 51.2942 -27.0719 51.0628 -40.5011 TIMING: 8202000 CPU: 21585.9, 0.00256132/step Wall: 21585.9, 0.00256132/step, 1.27924 hours remaining, 210.800781 MB of memory in use. ENERGY: 8202000 649.8114 1855.6033 1838.3327 100.4672 -212858.5154 18048.6708 0.0000 0.0000 34768.8002 -155596.8298 300.9962 -190365.6300 -155497.1676 299.9920 -191.9761 -154.1147 563164.4648 3.8465 3.9051 PRESSURE: 8203000 -205.151 -98.8207 58.9602 -98.8219 -52.2834 -52.5852 58.9602 -52.585 196.194 GPRESSURE: 8203000 -147.394 -111.886 -54.5297 -113.556 -51.6174 -96.3336 147.185 -38.7441 241.812 PRESSAVG: 8203000 -40.8616 -14.6166 7.40392 -14.6166 -0.520547 -17.8441 7.40391 -17.8441 10.7021 GPRESSAVG: 8203000 -40.5912 -14.8832 7.43993 -14.9453 -0.65338 -18.1051 7.39356 -18.0497 10.6228 TIMING: 8203000 CPU: 21588.5, 0.00256599/step Wall: 21588.5, 0.00256599/step, 1.28086 hours remaining, 210.941406 MB of memory in use. ENERGY: 8203000 667.7481 1913.4682 1833.7821 109.9234 -212583.0738 18155.0574 0.0000 0.0000 34413.8515 -155489.2431 297.9234 -189903.0946 -155405.6261 299.3321 -20.4137 14.2669 563455.3671 -10.2267 -10.2072 PRESSURE: 8204000 -169.908 165.365 -150.039 165.363 -20.189 -14.5219 -150.039 -14.5234 94.1393 GPRESSURE: 8204000 -76.4399 80.8866 -166.991 184.681 -38.1415 -49.8578 -189.604 -3.62397 121.848 PRESSAVG: 8204000 -10.6733 0.0546645 -17.3409 0.0546564 -11.9403 -2.60824 -17.3409 -2.60822 37.937 GPRESSAVG: 8204000 -10.9194 0.173176 -17.5661 0.287028 -11.6945 -2.0329 -17.5173 -2.8218 37.8697 TIMING: 8204000 CPU: 21591.1, 0.00257296/step Wall: 21591.1, 0.00257296/step, 1.28362 hours remaining, 210.941406 MB of memory in use. ENERGY: 8204000 649.6740 1920.2079 1863.7910 123.4781 -213167.4137 18297.8072 0.0000 0.0000 34603.7895 -155708.6660 299.5677 -190312.4555 -155618.6321 299.5711 -31.9860 2.4221 563537.8053 5.1078 5.0852 LDB: ============= START OF LOAD BALANCING ============== 21595.1 LDB: ============== END OF LOAD BALANCING =============== 21595.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21595.1 LDB: ============= START OF LOAD BALANCING ============== 21595.3 LDB: Largest compute 5796 load 0.023404 is 19.5% of average load 0.119794 LDB: Average compute 0.001360 is 1.1% of average load 0.119794 LDB: TIME 21595.4 LOAD: AVG 0.119794 MAX 0.163378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.73 MB LDB: TIME 21595.4 LOAD: AVG 0.119794 MAX 0.163378 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.734 MB LDB: TIME 21595.4 LOAD: AVG 0.119794 MAX 0.163378 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.734 MB LDB: ============== END OF LOAD BALANCING =============== 21595.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21595.4 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8205000 WRITING COORDINATES TO RESTART FILE AT STEP 8205000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8205000 -39.4164 -90.775 41.1596 -90.7769 -115.37 -96.2277 41.1593 -96.2243 -100.546 GPRESSURE: 8205000 -16.7779 -123.383 4.70575 -101.89 -85.4747 48.5449 -10.406 -155.534 -63.4136 PRESSAVG: 8205000 14.4811 22.5477 -19.6645 22.5477 -30.0976 -21.8242 -19.6645 -21.8243 -0.846928 GPRESSAVG: 8205000 14.1681 22.3855 -19.6575 22.7521 -29.6571 -22.1705 -19.1819 -21.621 -0.818267 TIMING: 8205000 CPU: 21593.7, 0.00261807/step Wall: 21593.7, 0.00261807/step, 1.3054 hours remaining, 210.691406 MB of memory in use. ENERGY: 8205000 644.6465 1938.7351 1838.4082 100.4463 -212660.3439 17989.1829 0.0000 0.0000 34640.4639 -155508.4611 299.8852 -190148.9250 -155409.4092 298.8628 -85.1108 -55.2220 562219.9668 -5.4878 -5.4358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8205000 WRITING VELOCITIES TO RESTART FILE AT STEP 8205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8206000 22.7971 -66.4178 -25.0513 -66.4177 75.0545 -151.455 -25.0518 -151.455 44.9359 GPRESSURE: 8206000 24.7043 -14.0165 -4.95526 -107.287 94.1609 -49.2543 -1.61269 -212.027 114.894 PRESSAVG: 8206000 -9.89301 -25.7358 -3.94835 -25.7358 21.1417 -9.42493 -3.94836 -9.42491 -22.5148 GPRESSAVG: 8206000 -9.80365 -25.2708 -3.88726 -26.0413 20.9696 -9.07002 -4.43916 -9.66897 -22.4156 TIMING: 8206000 CPU: 21596.3, 0.0025631/step Wall: 21596.3, 0.0025631/step, 1.27728 hours remaining, 210.691406 MB of memory in use. ENERGY: 8206000 618.5149 1911.3824 1838.6232 125.8855 -212667.5593 18382.8605 0.0000 0.0000 34587.7018 -155202.5909 299.4284 -189790.2926 -155104.3542 300.2275 47.5958 77.9198 563344.9701 -3.7554 -3.7499 PRESSURE: 8207000 -208.174 6.45451 94.7019 6.45501 -167.111 -40.3569 94.7028 -40.3563 264.084 GPRESSURE: 8207000 -213.927 -21.3316 92.184 46.4241 -77.6847 -27.3049 170.8 -34.8073 278.069 PRESSAVG: 8207000 -15.1412 -6.90334 14.3392 -6.90335 -27.5464 1.72091 14.3392 1.72087 54.0213 GPRESSAVG: 8207000 -15.1625 -6.9884 14.108 -6.65444 -27.39 1.57676 14.6909 1.70734 53.7926 TIMING: 8207000 CPU: 21598.8, 0.00256262/step Wall: 21598.8, 0.00256262/step, 1.27633 hours remaining, 210.691406 MB of memory in use. ENERGY: 8207000 666.8329 1921.3418 1827.6404 100.5228 -212709.4529 18185.0375 0.0000 0.0000 34448.0765 -155560.0011 298.2196 -190008.0776 -155471.5210 300.3099 -37.0672 -4.5141 560657.9333 3.7779 3.7467 PRESSURE: 8208000 116.262 43.9997 11.9944 43.9985 -59.688 109.577 11.9948 109.575 36.1024 GPRESSURE: 8208000 199.438 44.3285 -41.3391 17.9088 -41.6479 58.3628 -4.29166 97.9909 26.2436 PRESSAVG: 8208000 -8.95867 39.8364 7.71693 39.8365 13.6744 21.8363 7.71693 21.8363 -5.62863 GPRESSAVG: 8208000 -9.04513 40.3236 7.45043 39.642 13.4211 21.983 7.72238 21.8634 -5.39089 TIMING: 8208000 CPU: 21601.4, 0.00256454/step Wall: 21601.4, 0.00256454/step, 1.27657 hours remaining, 210.691406 MB of memory in use. ENERGY: 8208000 653.9868 1887.0142 1842.8403 107.5702 -212947.5928 18252.2979 0.0000 0.0000 34763.5335 -155440.3499 300.9506 -190203.8834 -155340.7001 300.3754 30.8923 61.3445 561960.7140 -0.3043 -0.3383 LDB: ============= START OF LOAD BALANCING ============== 21605.4 LDB: ============== END OF LOAD BALANCING =============== 21605.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21605.4 LDB: ============= START OF LOAD BALANCING ============== 21605.7 LDB: Largest compute 5796 load 0.023893 is 19.9% of average load 0.119778 LDB: Average compute 0.001353 is 1.1% of average load 0.119778 LDB: TIME 21605.7 LOAD: AVG 0.119778 MAX 0.162601 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.492 MB LDB: TIME 21605.7 LOAD: AVG 0.119778 MAX 0.162601 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: TIME 21605.7 LOAD: AVG 0.119778 MAX 0.162601 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: ============== END OF LOAD BALANCING =============== 21605.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21605.7 PRESSURE: 8209000 92.0554 56.7885 -81.0135 56.7873 -27.2695 -166.171 -81.0148 -166.171 134.22 GPRESSURE: 8209000 172.358 51.4857 -56.5741 69.2215 -27.3133 -180.385 -126.589 -125.379 143.524 PRESSAVG: 8209000 14.6897 36.5868 -30.0003 36.5868 9.60762 -13.1474 -30.0003 -13.1474 -23.8549 GPRESSAVG: 8209000 14.8254 35.9441 -29.7608 36.6534 9.45502 -13.4662 -30.2565 -12.8488 -24.0038 TIMING: 8209000 CPU: 21604, 0.00257738/step Wall: 21604, 0.00257738/step, 1.28225 hours remaining, 211.339844 MB of memory in use. ENERGY: 8209000 656.1392 1906.4214 1854.7305 106.3247 -213255.1362 18219.2133 0.0000 0.0000 34415.9317 -156096.3754 297.9414 -190512.3071 -156002.2258 298.7107 66.3354 96.1897 560421.3114 0.1475 0.0922 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8210000 WRITING COORDINATES TO RESTART FILE AT STEP 8210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8210000 -138.905 103.949 68.5763 103.949 10.8393 -62.3636 68.576 -62.3645 -293.28 GPRESSURE: 8210000 -91.1453 112.574 33.5127 63.283 36.1204 -83.293 87.6004 -9.35557 -261.656 PRESSAVG: 8210000 7.12465 26.3388 11.3718 26.3388 -27.5901 10.2203 11.3718 10.2202 16.8221 GPRESSAVG: 8210000 6.82751 26.5581 11.4824 26.522 -27.7356 10.0722 11.5505 10.4724 16.7641 TIMING: 8210000 CPU: 21606.5, 0.00258064/step Wall: 21606.5, 0.00258064/step, 1.28315 hours remaining, 211.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8210000 649.2713 1872.7122 1815.0477 103.8957 -213067.3996 17953.8167 0.0000 0.0000 34561.3077 -156111.3483 299.1999 -190672.6560 -156009.8076 298.1417 -140.4485 -105.5603 561203.1506 -1.2145 -1.3813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8210000 PRESSURE: 8211000 -249.888 -107.904 46.2748 -107.905 75.74 129.418 46.2743 129.418 51.8792 GPRESSURE: 8211000 -200.672 -24.4064 5.43572 -143.195 105.675 148.14 72.6519 123.7 67.9814 PRESSAVG: 8211000 -3.07308 -9.61185 -3.49423 -9.61181 12.7462 17.3859 -3.49427 17.3859 -16.4685 GPRESSAVG: 8211000 -3.21566 -9.13431 -3.58859 -10.0836 12.835 17.7167 -3.53123 17.1509 -16.4395 TIMING: 8211000 CPU: 21609.1, 0.00256257/step Wall: 21609.1, 0.00256257/step, 1.27346 hours remaining, 211.339844 MB of memory in use. ENERGY: 8211000 678.1553 1927.9240 1824.2780 105.8159 -213300.1382 18272.3152 0.0000 0.0000 34698.5140 -155793.1359 300.3877 -190491.6498 -155694.2890 299.0761 -40.7561 -9.0053 560736.6361 -2.2652 -2.2734 PRESSURE: 8212000 -74.4987 19.6084 33.3286 19.6088 -92.5914 157.475 33.3285 157.475 -316.69 GPRESSURE: 8212000 -52.7077 -7.53611 25.3321 101.642 -108.955 58.3299 4.07254 124.991 -225.953 PRESSAVG: 8212000 -1.17895 43.9072 7.87518 43.9072 3.75307 33.6979 7.87522 33.6978 1.30533 GPRESSAVG: 8212000 -1.21307 43.8627 7.72812 44.1782 3.42227 33.1484 7.68474 33.5632 1.65206 TIMING: 8212000 CPU: 21611.7, 0.00255859/step Wall: 21611.7, 0.00255859/step, 1.27077 hours remaining, 211.339844 MB of memory in use. ENERGY: 8212000 690.1932 1910.7575 1854.5887 117.2966 -212544.9011 17942.1519 0.0000 0.0000 34690.6494 -155339.2639 300.3196 -190029.9132 -155250.9865 299.8875 -161.2600 -129.2053 561901.5346 1.2931 1.2871 LDB: ============= START OF LOAD BALANCING ============== 21615.7 LDB: ============== END OF LOAD BALANCING =============== 21615.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21615.7 LDB: ============= START OF LOAD BALANCING ============== 21615.9 LDB: Largest compute 5796 load 0.024291 is 20.3% of average load 0.119789 LDB: Average compute 0.001361 is 1.1% of average load 0.119789 LDB: TIME 21615.9 LOAD: AVG 0.119789 MAX 0.160587 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 21615.9 LOAD: AVG 0.119789 MAX 0.160587 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 21615.9 LOAD: AVG 0.119789 MAX 0.160587 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21615.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21615.9 PRESSURE: 8213000 50.8919 153.596 -75.3512 153.596 -43.7755 44.5165 -75.3514 44.5178 -164.187 GPRESSURE: 8213000 96.1561 91.0016 -70.638 183.852 -6.24726 118.671 -105.269 -17.1173 -143.354 PRESSAVG: 8213000 11.1546 35.9004 -33.1304 35.9004 3.17331 -21.047 -33.1304 -21.0471 -7.68556 GPRESSAVG: 8213000 10.9928 36.0729 -32.934 35.5376 3.69277 -20.7495 -32.757 -21.1836 -7.97326 TIMING: 8213000 CPU: 21614.2, 0.00257189/step Wall: 21614.2, 0.00257189/step, 1.27666 hours remaining, 210.578125 MB of memory in use. ENERGY: 8213000 618.5925 1922.3591 1860.1219 121.4137 -212717.6548 18006.1433 0.0000 0.0000 34613.5417 -155575.4826 299.6521 -190189.0243 -155485.2727 300.1163 -52.3569 -17.8149 561954.6868 2.2141 2.2374 PRESSURE: 8214000 -12.8398 -72.7886 -78.5098 -72.7877 -86.5517 11.9638 -78.5096 11.9638 69.9173 GPRESSURE: 8214000 23.5387 -58.6173 1.29792 -106.984 -57.6477 -38.1497 -50.4685 28.1095 99.558 PRESSAVG: 8214000 30.4262 7.8565 14.245 7.85648 -14.5277 10.6385 14.245 10.6384 -15.8407 GPRESSAVG: 8214000 30.751 7.19673 14.7503 8.43889 -14.963 10.4072 13.8738 11.0836 -15.8018 TIMING: 8214000 CPU: 21616.8, 0.00255968/step Wall: 21616.8, 0.00255968/step, 1.26989 hours remaining, 210.578125 MB of memory in use. ENERGY: 8214000 612.9755 1896.0879 1831.4062 111.6324 -212957.0319 18025.7775 0.0000 0.0000 34657.8524 -155821.3000 300.0357 -190479.1524 -155721.1591 299.4195 -9.8247 21.8163 561710.9279 0.0193 -0.0046 PRESSURE: 8215000 -16.7319 192.983 -92.3401 192.983 4.95864 109.642 -92.3403 109.643 -263.061 GPRESSURE: 8215000 -12.3898 184.334 -54.7657 177.53 37.4949 124.776 -109.198 120.211 -189.695 PRESSAVG: 8215000 1.2379 26.3056 -8.88306 26.3056 17.4009 2.81011 -8.88307 2.8101 8.93039 GPRESSAVG: 8215000 1.23915 26.5107 -9.35655 26.2729 17.5425 2.80949 -8.87435 2.90395 8.83499 TIMING: 8215000 CPU: 21619.4, 0.00256118/step Wall: 21619.4, 0.00256118/step, 1.26992 hours remaining, 210.578125 MB of memory in use. ENERGY: 8215000 588.6713 1854.9224 1839.1221 101.1660 -213014.6085 17949.4968 0.0000 0.0000 34430.6138 -156250.6162 298.0685 -190681.2300 -156147.0874 298.6157 -91.6113 -54.8632 562192.4750 9.1897 9.2055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8215000 WRITING COORDINATES TO RESTART FILE AT STEP 8215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8216000 225.47 -58.2172 110.363 -58.2174 -67.5403 -44.8996 110.363 -44.9004 -21.9985 GPRESSURE: 8216000 252.803 -174.514 117.633 35.2628 0.601759 3.8677 134.99 -80.7029 -14.9464 PRESSAVG: 8216000 11.1822 24.6493 14.4277 24.6493 -0.418895 5.24992 14.4278 5.2499 -8.0125 GPRESSAVG: 8216000 10.8315 24.7804 14.1315 24.598 -0.386703 5.0733 14.7887 5.09043 -7.72301 TIMING: 8216000 CPU: 21622, 0.00260799/step Wall: 21622, 0.00260799/step, 1.2924 hours remaining, 210.703125 MB of memory in use. ENERGY: 8216000 643.9853 1911.2137 1843.7662 112.2063 -213193.5295 18335.8415 0.0000 0.0000 34171.2382 -156175.2783 295.8230 -190346.5165 -156082.2842 297.5979 45.3103 79.4863 560869.7545 0.9169 0.9073 LDB: ============= START OF LOAD BALANCING ============== 21626 LDB: ============== END OF LOAD BALANCING =============== 21626 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21626 LDB: ============= START OF LOAD BALANCING ============== 21626.2 LDB: Largest compute 5796 load 0.022677 is 18.9% of average load 0.119870 LDB: Average compute 0.001357 is 1.1% of average load 0.119870 LDB: TIME 21626.2 LOAD: AVG 0.11987 MAX 0.163366 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.484 MB LDB: TIME 21626.2 LOAD: AVG 0.11987 MAX 0.163366 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: TIME 21626.2 LOAD: AVG 0.11987 MAX 0.163366 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: ============== END OF LOAD BALANCING =============== 21626.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21626.2 PRESSURE: 8217000 1.83887 -88.8101 48.5471 -88.8099 6.14953 61.8404 48.5487 61.8403 -3.8171 GPRESSURE: 8217000 27.1097 -62.1132 34.3825 -46.226 36.5402 91.3566 46.1711 0.51019 48.4222 PRESSAVG: 8217000 25.3744 3.14604 13.2246 3.14603 -35.5949 -32.5537 13.2246 -32.5537 -9.67682 GPRESSAVG: 8217000 25.6509 2.84211 13.5013 2.6225 -35.573 -32.7144 13.089 -32.508 -9.97956 TIMING: 8217000 CPU: 21624.5, 0.002572/step Wall: 21624.5, 0.002572/step, 1.27385 hours remaining, 210.562500 MB of memory in use. ENERGY: 8217000 628.4023 1938.7466 1836.9094 100.7565 -213166.3857 18229.4813 0.0000 0.0000 34480.9959 -155951.0938 298.5046 -190432.0896 -155844.8689 298.4408 1.3904 37.3574 561251.0743 -6.6324 -6.6339 PRESSURE: 8218000 -144.07 -10.8969 -64.8909 -10.8953 -130.127 -39.2359 -64.8902 -39.2368 5.5025 GPRESSURE: 8218000 -128.062 -8.55384 -129.421 -5.94917 -72.3287 -106.033 29.7388 28.096 25.8937 PRESSAVG: 8218000 9.82146 3.19679 6.25642 3.19678 -8.47652 -3.49847 6.25641 -3.49846 18.0022 GPRESSAVG: 8218000 9.8906 3.31022 6.48933 3.58451 -8.71731 -3.37839 6.03224 -3.54568 18.0715 TIMING: 8218000 CPU: 21627.1, 0.0025586/step Wall: 21627.1, 0.0025586/step, 1.26651 hours remaining, 210.562500 MB of memory in use. ENERGY: 8218000 660.6575 1893.3458 1824.5465 104.1583 -212797.2165 18056.2335 0.0000 0.0000 34438.7024 -155819.5725 298.1385 -190258.2749 -155722.8824 299.1884 -89.5649 -58.1657 562037.3237 6.4490 6.4149 PRESSURE: 8219000 -125.619 190.6 43.1931 190.6 -159.896 97.7619 43.1933 97.7616 -81.8254 GPRESSURE: 8219000 -135.098 151.847 1.27628 280.837 -26.2661 107.431 95.8401 94.1694 -110.002 PRESSAVG: 8219000 -10.5544 24.9682 -21.0192 24.9683 -1.86889 12.4243 -21.0193 12.4243 16.7566 GPRESSAVG: 8219000 -10.6813 25.3083 -21.351 24.9082 -1.94975 12.6999 -20.4876 12.3789 16.8852 TIMING: 8219000 CPU: 21629.6, 0.00255748/step Wall: 21629.6, 0.00255748/step, 1.26524 hours remaining, 210.562500 MB of memory in use. ENERGY: 8219000 651.7436 1879.1314 1844.8564 111.9229 -212946.7266 18036.2442 0.0000 0.0000 34409.6421 -156013.1860 297.8869 -190422.8281 -155919.7546 298.9798 -122.4467 -90.4555 563523.7091 1.4445 1.4180 PRESSURE: 8220000 -23.4957 -34.4813 -193.675 -34.4811 84.6861 -163.745 -193.674 -163.747 216.112 GPRESSURE: 8220000 15.9867 -119.499 -267.323 -8.24677 116.244 -217.762 -157.279 -109.712 249.986 PRESSAVG: 8220000 -17.1855 48.2094 -7.13863 48.2094 7.01862 -5.87021 -7.13864 -5.87021 -1.26594 GPRESSAVG: 8220000 -17.2317 47.751 -6.93322 48.3295 7.25834 -5.73459 -7.09146 -6.18945 -1.41737 TIMING: 8220000 CPU: 21632.2, 0.00255788/step Wall: 21632.2, 0.00255788/step, 1.26473 hours remaining, 210.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8220000 606.8532 1841.3175 1832.3865 97.8739 -213022.4846 18317.3757 0.0000 0.0000 34309.5755 -156017.1024 297.0206 -190326.6779 -155919.1240 298.5478 92.4342 127.4055 561920.8920 -3.8110 -3.7969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8220000 WRITING VELOCITIES TO RESTART FILE AT STEP 8220000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8220000 WRITING COORDINATES TO RESTART FILE AT STEP 8220000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 21636.3 LDB: ============== END OF LOAD BALANCING =============== 21636.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21636.3 LDB: ============= START OF LOAD BALANCING ============== 21636.5 LDB: Largest compute 5796 load 0.023151 is 19.3% of average load 0.119863 LDB: Average compute 0.001361 is 1.1% of average load 0.119863 LDB: TIME 21636.5 LOAD: AVG 0.119863 MAX 0.160974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 21636.5 LOAD: AVG 0.119863 MAX 0.160974 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 21636.5 LOAD: AVG 0.119863 MAX 0.160974 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21636.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21636.5 PRESSURE: 8221000 -37.1386 8.34739 -175.343 8.34697 -143.17 20.115 -175.343 20.1145 1.59074 GPRESSURE: 8221000 8.33517 -28.0169 -25.4084 -8.25794 -105.305 -122.747 -228.02 134.239 20.7588 PRESSAVG: 8221000 -7.94429 -11.0387 -31.138 -11.0387 -2.92503 -16.7854 -31.138 -16.7853 6.61925 GPRESSAVG: 8221000 -7.60664 -10.4754 -31.1775 -10.907 -3.19008 -17.0616 -31.3033 -16.302 6.54943 TIMING: 8221000 CPU: 21634.8, 0.00261802/step Wall: 21634.8, 0.00261802/step, 1.29374 hours remaining, 209.863281 MB of memory in use. ENERGY: 8221000 682.6386 1847.6752 1824.6768 103.6853 -213018.2496 18247.3532 0.0000 0.0000 34450.3586 -155861.8618 298.2394 -190312.2205 -155770.1644 298.5402 -59.5727 -25.4036 561918.3507 -1.4167 -1.4158 PRESSURE: 8222000 -2.00511 -153.121 83.1477 -153.12 -37.1417 18.7812 83.147 18.7811 -63.6255 GPRESSURE: 8222000 43.654 -210.807 13.1339 -176.761 2.14884 47.8638 145.071 5.11421 -41.681 PRESSAVG: 8222000 -3.37068 10.9684 18.0621 10.9684 -35.5778 23.525 18.0621 23.5249 42.232 GPRESSAVG: 8222000 -3.43949 10.9312 18.215 11.2495 -35.5688 23.5988 18.5968 23.1892 42.0895 TIMING: 8222000 CPU: 21637.4, 0.00255746/step Wall: 21637.4, 0.00255746/step, 1.2631 hours remaining, 210.066406 MB of memory in use. ENERGY: 8222000 661.1935 1919.7385 1819.0758 91.9838 -213322.0906 18368.0378 0.0000 0.0000 34362.3928 -156099.6684 297.4779 -190462.0612 -156008.7014 298.8341 -34.2574 1.3739 560619.0724 1.0945 1.0271 PRESSURE: 8223000 -31.5081 56.0301 -50.1702 56.03 -61.3615 97.9845 -50.1693 97.9847 -96.8374 GPRESSURE: 8223000 -22.2069 95.2308 41.8338 52.2659 -18.1699 105.386 -134.039 23.2442 -49.5668 PRESSAVG: 8223000 6.51099 -1.66017 6.58224 -1.66016 -29.3605 0.119436 6.58229 0.119454 2.99037 GPRESSAVG: 8223000 6.71319 -1.84744 6.91422 -1.68385 -29.411 -0.114736 5.81336 0.272437 2.79038 TIMING: 8223000 CPU: 21639.9, 0.00255764/step Wall: 21639.9, 0.00255764/step, 1.26248 hours remaining, 210.066406 MB of memory in use. ENERGY: 8223000 635.5532 1892.9714 1825.5304 102.5950 -213355.2407 18137.3658 0.0000 0.0000 34583.7397 -156177.4852 299.3941 -190761.2249 -156077.3998 298.0619 -63.2356 -29.9812 561012.6872 -6.6197 -6.6358 PRESSURE: 8224000 -18.6192 -107.813 16.4477 -107.813 -189.646 151.444 16.4477 151.444 239.461 GPRESSURE: 8224000 52.282 -79.7101 4.11204 -79.1174 -133.961 233.8 100.112 136.569 218.273 PRESSAVG: 8224000 23.0891 20.3061 -24.9528 20.3061 -19.8624 13.9044 -24.9527 13.9044 5.67556 GPRESSAVG: 8224000 23.1314 20.9387 -24.9873 20.3354 -20.0709 14.1356 -24.7154 13.739 5.8542 TIMING: 8224000 CPU: 21642.5, 0.00257074/step Wall: 21642.5, 0.00257074/step, 1.26823 hours remaining, 210.066406 MB of memory in use. ENERGY: 8224000 651.6486 1896.5593 1836.3684 112.6562 -212693.8292 18081.6042 0.0000 0.0000 34424.2144 -155690.7781 298.0131 -190114.9925 -155599.1462 298.0824 10.3986 45.5312 561173.5924 2.9674 2.9715 LDB: ============= START OF LOAD BALANCING ============== 21646.5 LDB: ============== END OF LOAD BALANCING =============== 21646.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21646.5 LDB: ============= START OF LOAD BALANCING ============== 21646.8 LDB: Largest compute 5796 load 0.025118 is 20.9% of average load 0.119944 LDB: Average compute 0.001352 is 1.1% of average load 0.119944 LDB: TIME 21646.8 LOAD: AVG 0.119944 MAX 0.162135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 21646.8 LOAD: AVG 0.119944 MAX 0.162135 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 21646.8 LOAD: AVG 0.119944 MAX 0.162135 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21646.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21646.8 PRESSURE: 8225000 199.911 97.6938 -198.058 97.6952 31.8222 -12.5009 -198.058 -12.5005 46.4669 GPRESSURE: 8225000 176.645 58.3449 -144.291 6.0276 84.5739 3.0688 -230.474 -87.1781 120.246 PRESSAVG: 8225000 23.0679 -24.4278 5.75731 -24.4278 8.47521 7.79649 5.75731 7.79649 -7.96054 GPRESSAVG: 8225000 22.6819 -24.6363 5.53084 -24.6923 8.88159 7.55287 5.9528 8.14457 -7.7349 TIMING: 8225000 CPU: 21645.1, 0.00257864/step Wall: 21645.1, 0.00257864/step, 1.27141 hours remaining, 209.898438 MB of memory in use. ENERGY: 8225000 614.5106 1848.0880 1814.9733 104.6711 -212681.0604 18074.5134 0.0000 0.0000 34669.5249 -155554.7790 300.1367 -190224.3039 -155460.3174 299.4848 92.7334 127.1552 561731.1774 7.8609 7.9429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8225000 WRITING COORDINATES TO RESTART FILE AT STEP 8225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8226000 -173.12 29.543 153.287 29.5428 -40.8187 45.7018 153.287 45.7023 -97.6494 GPRESSURE: 8226000 -115.676 74.8244 156.07 -13.0651 -29.875 32.5106 124.137 20.9325 -66.1769 PRESSAVG: 8226000 -19.6931 6.80736 33.0606 6.80731 16.0055 31.3882 33.0606 31.3882 6.19842 GPRESSAVG: 8226000 -19.7215 6.23859 32.8441 7.70592 16.035 31.9289 33.3078 31.0267 5.88874 TIMING: 8226000 CPU: 21647.7, 0.00258891/step Wall: 21647.7, 0.00258891/step, 1.27576 hours remaining, 210.023438 MB of memory in use. ENERGY: 8226000 650.1331 1907.4290 1808.5555 109.0510 -212571.8370 18040.7873 0.0000 0.0000 34266.7023 -155789.1787 296.6495 -190055.8810 -155696.2476 299.4189 -103.8625 -70.5760 563114.3181 0.8369 0.7341 PRESSURE: 8227000 -188.663 234.294 -4.86171 234.295 -13.1412 103.33 -4.86269 103.329 -100.497 GPRESSURE: 8227000 -173.803 202.338 13.2938 178.573 -9.46256 71.8251 76.3689 94.1777 -20.5629 PRESSAVG: 8227000 -6.73133 16.6835 -28.9789 16.6835 6.6684 15.9505 -28.9789 15.9504 -10.8889 GPRESSAVG: 8227000 -6.62386 16.8029 -28.9152 16.1066 6.40341 15.9751 -29.1912 15.6793 -10.7803 TIMING: 8227000 CPU: 21650.2, 0.00256072/step Wall: 21650.2, 0.00256072/step, 1.26116 hours remaining, 210.023438 MB of memory in use. ENERGY: 8227000 681.4928 1947.9554 1814.6709 103.5025 -212554.0386 17934.4233 0.0000 0.0000 34699.2331 -155372.7607 300.3939 -190071.9937 -155275.4774 299.5276 -100.7669 -67.9429 562324.7420 -3.6506 -3.6669 PRESSURE: 8228000 -176.804 95.5051 -124.574 95.5056 -35.0201 61.9378 -124.574 61.9369 90.6142 GPRESSURE: 8228000 -154.922 173.17 -125.023 39.4965 41.5404 56.686 -122.194 82.6989 93.379 PRESSAVG: 8228000 1.39333 -40.4381 -21.5258 -40.4381 16.4927 -23.9966 -21.5258 -23.9966 -22.3405 GPRESSAVG: 8228000 1.35696 -40.0697 -21.2744 -40.6529 16.3434 -23.7578 -21.4779 -23.4745 -22.2819 TIMING: 8228000 CPU: 21652.8, 0.00256265/step Wall: 21652.8, 0.00256265/step, 1.26139 hours remaining, 210.023438 MB of memory in use. ENERGY: 8228000 652.7737 1977.1368 1802.4846 108.2445 -212592.1563 18046.2617 0.0000 0.0000 34378.0660 -155627.1890 297.6136 -190005.2550 -155535.8355 299.9784 -40.4032 -6.6675 562933.6958 -1.4848 -1.5272 LDB: ============= START OF LOAD BALANCING ============== 21656.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21656.8 LDB: =============== DONE WITH MIGRATION ================ 21656.8 LDB: ============= START OF LOAD BALANCING ============== 21657.1 LDB: Largest compute 5796 load 0.024139 is 20.1% of average load 0.119956 LDB: Average compute 0.001356 is 1.1% of average load 0.119956 LDB: TIME 21657.1 LOAD: AVG 0.119956 MAX 0.160266 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.691 MB LDB: TIME 21657.1 LOAD: AVG 0.119956 MAX 0.160266 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: TIME 21657.1 LOAD: AVG 0.119956 MAX 0.160266 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: ============== END OF LOAD BALANCING =============== 21657.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21657.1 PRESSURE: 8229000 -75.8018 -34.7676 -88.8465 -34.7688 -105.154 27.4389 -88.8463 27.4386 -204.375 GPRESSURE: 8229000 -44.2062 30.3048 -59.0253 -142.213 -125.541 -13.0528 -103.922 71.0004 -121.469 PRESSAVG: 8229000 -25.8078 33.6842 -21.7754 33.6842 16.0635 -17.8849 -21.7754 -17.8849 12.4623 GPRESSAVG: 8229000 -25.72 33.0626 -21.9123 33.6265 16.1477 -17.7244 -21.8456 -17.9943 12.3101 TIMING: 8229000 CPU: 21655.4, 0.00257951/step Wall: 21655.4, 0.00257951/step, 1.26898 hours remaining, 210.066406 MB of memory in use. ENERGY: 8229000 650.3600 1873.9096 1806.5120 112.3893 -212589.0473 17966.3611 0.0000 0.0000 34555.9081 -155623.6073 299.1532 -190179.5154 -155533.3905 299.6867 -128.4436 -97.0723 562814.5712 0.9060 0.9126 PRESSURE: 8230000 376.066 221.591 13.7069 221.591 135.169 -104.311 13.7074 -104.31 182.573 GPRESSURE: 8230000 426.181 226.523 78.0026 264.807 161.617 -105.826 -65.8574 -91.5407 208.973 PRESSAVG: 8230000 2.41637 -11.5796 -1.2004 -11.5797 -22.3552 -5.46035 -1.20041 -5.46031 29.027 GPRESSAVG: 8230000 2.19366 -11.2656 -1.62433 -11.0462 -22.102 -5.56483 -0.770801 -5.54175 28.7287 TIMING: 8230000 CPU: 21657.9, 0.00255834/step Wall: 21657.9, 0.00255834/step, 1.25785 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8230000 633.8769 1975.1514 1814.7250 118.8383 -213136.6295 18667.7902 0.0000 0.0000 34519.6173 -155406.6304 298.8390 -189926.2478 -155312.7668 299.9755 231.2695 265.5904 561200.7712 3.0294 2.9401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8230000 WRITING COORDINATES TO RESTART FILE AT STEP 8230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8231000 38.1952 193.112 -128.797 193.112 39.1061 -82.0025 -128.797 -82.0022 -101.137 GPRESSURE: 8231000 60.7654 206.148 -122.699 121.925 101.507 -162.098 -118.525 -17.5498 -90.1789 PRESSAVG: 8231000 18.8873 35.5205 -4.77392 35.5205 -5.9927 -1.94789 -4.7739 -1.94787 11.083 GPRESSAVG: 8231000 18.829 35.3414 -4.29863 35.3682 -6.20157 -1.82674 -5.39869 -1.5872 11.3057 TIMING: 8231000 CPU: 21660.6, 0.00262544/step Wall: 21660.6, 0.00262544/step, 1.29011 hours remaining, 210.191406 MB of memory in use. ENERGY: 8231000 638.8677 1870.8842 1836.4309 115.8401 -212478.0129 18010.7027 0.0000 0.0000 34674.9526 -155330.3348 300.1837 -190005.2874 -155228.9828 300.3873 -7.9453 24.0313 562566.2229 7.9925 7.9777 PRESSURE: 8232000 85.7472 -4.13393 49.7383 -4.13273 -64.7074 -29.0639 49.739 -29.0619 9.67573 GPRESSURE: 8232000 94.0326 -50.0183 97.6753 -18.7344 -61.3559 37.8832 -0.73214 22.5387 102.405 PRESSAVG: 8232000 -8.8963 6.00791 9.86163 6.00792 5.9266 -35.9061 9.86164 -35.9061 7.49494 GPRESSAVG: 8232000 -8.73996 6.22966 10.1125 5.77347 5.96686 -35.9627 10.3675 -36.7643 7.19696 TIMING: 8232000 CPU: 21663.1, 0.0025696/step Wall: 21663.1, 0.0025696/step, 1.26196 hours remaining, 210.191406 MB of memory in use. ENERGY: 8232000 631.9346 1935.1448 1836.1444 110.3901 -212991.8079 18206.1832 0.0000 0.0000 34281.4464 -155990.5645 296.7771 -190272.0109 -155898.1220 299.4641 10.2385 45.0272 561256.2385 1.5084 1.4746 LDB: ============= START OF LOAD BALANCING ============== 21667.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21667.2 LDB: =============== DONE WITH MIGRATION ================ 21667.2 LDB: ============= START OF LOAD BALANCING ============== 21667.4 LDB: Largest compute 5796 load 0.026297 is 21.9% of average load 0.119921 LDB: Average compute 0.001358 is 1.1% of average load 0.119921 LDB: TIME 21667.4 LOAD: AVG 0.119921 MAX 0.160808 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 21667.4 LOAD: AVG 0.119921 MAX 0.160808 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 21667.4 LOAD: AVG 0.119921 MAX 0.160808 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 21667.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21667.4 PRESSURE: 8233000 -152.794 52.7434 -19.9839 52.7434 -288 -4.71812 -19.9841 -4.71899 -450.412 GPRESSURE: 8233000 -155.848 136.139 -46.7864 41.4721 -268.117 6.0461 0.860768 -60.532 -385.561 PRESSAVG: 8233000 20.5412 18.1191 2.50816 18.1191 7.56992 -16.5723 2.50818 -16.5723 -30.143 GPRESSAVG: 8233000 20.3737 17.9024 2.39181 18.4816 7.39128 -16.6003 2.52728 -16.134 -29.6991 TIMING: 8233000 CPU: 21665.7, 0.00258329/step Wall: 21665.7, 0.00258329/step, 1.26796 hours remaining, 209.863281 MB of memory in use. ENERGY: 8233000 667.6348 1820.9745 1838.1707 108.8889 -212492.4971 17705.9014 0.0000 0.0000 34520.1382 -155830.7885 298.8435 -190350.9267 -155738.4633 298.6199 -297.0686 -269.8422 562709.9650 -0.6773 -0.6447 PRESSURE: 8234000 37.3374 -0.439829 -61.6276 -0.439305 43.6426 70.9025 -61.628 70.9028 -84.6901 GPRESSURE: 8234000 39.9881 -2.22199 -15.6723 -10.5239 91.3719 98.8654 -80.8684 89.3884 -40.0664 PRESSAVG: 8234000 11.393 14.48 -26.9394 14.48 -8.18466 -12.5813 -26.9394 -12.5813 18.6166 GPRESSAVG: 8234000 11.4026 14.8597 -26.7033 14.5456 -7.92569 -12.8067 -27.1994 -12.4233 18.3588 TIMING: 8234000 CPU: 21668.3, 0.00256448/step Wall: 21668.3, 0.00256448/step, 1.25802 hours remaining, 210.066406 MB of memory in use. ENERGY: 8234000 621.6859 1947.1335 1815.8713 101.9200 -213207.4244 18292.4143 0.0000 0.0000 34304.6035 -156123.7959 296.9776 -190428.3995 -156031.6280 298.3781 -1.2367 30.4312 561811.1326 7.2750 7.2785 PRESSURE: 8235000 -1.10286 -211.749 -73.3791 -211.749 -62.8693 146.647 -73.3785 146.646 142.227 GPRESSURE: 8235000 9.86793 -167.902 70.4244 -139.079 27.6944 27.7457 -68.4107 206.113 136.933 PRESSAVG: 8235000 -9.10458 -2.54438 0.801263 -2.54443 13.186 0.472769 0.801264 0.472736 4.72955 GPRESSAVG: 8235000 -9.03643 -2.79258 0.771642 -2.08464 12.996 0.461096 1.04715 0.916115 4.87766 TIMING: 8235000 CPU: 21670.8, 0.00256176/step Wall: 21670.8, 0.00256176/step, 1.25597 hours remaining, 210.066406 MB of memory in use. ENERGY: 8235000 650.1636 1888.3351 1845.8803 113.7730 -213402.4022 18353.5368 0.0000 0.0000 34358.3773 -156192.3361 297.4431 -190550.7135 -156106.0910 297.9761 26.0850 58.1652 561837.1900 2.9370 2.9457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8235000 WRITING COORDINATES TO RESTART FILE AT STEP 8235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8236000 109.296 91.6447 18.6586 91.6449 -81.261 -96.3493 18.6594 -96.3484 31.7243 GPRESSURE: 8236000 137.6 84.8373 80.8409 24.1674 -45.4185 -46.081 1.1886 -48.2248 63.3804 PRESSAVG: 8236000 14.2451 -26.3589 -15.2511 -26.3589 6.80136 20.3283 -15.2511 20.3282 -6.70482 GPRESSAVG: 8236000 14.1397 -26.2669 -15.4573 -26.9025 7.0173 20.3775 -15.1958 20.0262 -6.86396 TIMING: 8236000 CPU: 21673.5, 0.00262085/step Wall: 21673.5, 0.00262085/step, 1.28422 hours remaining, 210.121094 MB of memory in use. ENERGY: 8236000 620.6050 1893.8979 1859.9959 109.4880 -213250.9353 18272.7244 0.0000 0.0000 34517.8791 -155976.3450 298.8239 -190494.2241 -155876.0004 298.2673 19.9196 51.8538 561969.9729 4.7806 4.7644 LDB: ============= START OF LOAD BALANCING ============== 21677.5 LDB: ============== END OF LOAD BALANCING =============== 21677.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21677.5 LDB: ============= START OF LOAD BALANCING ============== 21677.7 LDB: Largest compute 5796 load 0.025942 is 21.6% of average load 0.119860 LDB: Average compute 0.001356 is 1.1% of average load 0.119860 LDB: TIME 21677.7 LOAD: AVG 0.11986 MAX 0.159473 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.305 MB LDB: TIME 21677.7 LOAD: AVG 0.11986 MAX 0.159473 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: TIME 21677.7 LOAD: AVG 0.11986 MAX 0.159473 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: ============== END OF LOAD BALANCING =============== 21677.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21677.8 PRESSURE: 8237000 -152.474 -218.902 -244.73 -218.902 -94.8873 0.266388 -244.73 0.265907 96.227 GPRESSURE: 8237000 -85.8588 -254.995 -221.047 -181.827 -61.8688 -55.7153 -198.064 29.0626 84.1831 PRESSAVG: 8237000 48.216 -4.29517 -17.0544 -4.29518 -35.573 21.1836 -17.0544 21.1836 -19.2508 GPRESSAVG: 8237000 48.1863 -4.07769 -16.8926 -4.47361 -35.655 21.4624 -17.0915 21.4117 -19.195 TIMING: 8237000 CPU: 21676, 0.00258137/step Wall: 21676, 0.00258137/step, 1.26415 hours remaining, 211.644531 MB of memory in use. ENERGY: 8237000 657.1455 1993.9131 1832.3376 111.0696 -213143.8460 18143.2550 0.0000 0.0000 34266.4435 -156139.6818 296.6472 -190406.1253 -156052.9290 298.3407 -50.3780 -21.1815 562503.1193 -2.2026 -2.2212 PRESSURE: 8238000 256.129 133.371 32.0319 133.371 42.164 -39.2131 32.032 -39.2118 225.703 GPRESSURE: 8238000 260.477 158.891 -50.7166 114.602 56.524 -88.4481 86.8606 -21.9676 312.468 PRESSAVG: 8238000 26.0877 3.68398 0.412711 3.68401 -16.0447 13.5166 0.412698 13.5165 -9.03848 GPRESSAVG: 8238000 26.2151 3.44005 0.0170252 4.19206 -16.0149 13.1864 1.11332 13.735 -8.82358 TIMING: 8238000 CPU: 21678.6, 0.00256855/step Wall: 21678.6, 0.00256855/step, 1.25716 hours remaining, 211.644531 MB of memory in use. ENERGY: 8238000 639.0011 1839.4181 1835.8680 115.7397 -213113.5535 18356.9527 0.0000 0.0000 34416.3828 -155910.1911 297.9453 -190326.5739 -155818.9569 298.4677 174.6652 209.8232 559032.9898 0.3348 0.4589 PRESSURE: 8239000 -123.685 -118.933 -63.7455 -118.933 -236.736 80.9613 -63.745 80.9601 -404.526 GPRESSURE: 8239000 -39.2211 -130.526 -142.864 -143.119 -214.574 97.6349 -45.4426 103.492 -413.39 PRESSAVG: 8239000 13.9436 35.6683 1.64569 35.6683 8.13854 18.0795 1.64565 18.0795 -16.4105 GPRESSAVG: 8239000 13.5615 35.8057 1.68743 35.7147 7.98048 18.0568 1.61468 18.2312 -16.3154 TIMING: 8239000 CPU: 21681.2, 0.00256946/step Wall: 21681.2, 0.00256946/step, 1.2569 hours remaining, 211.644531 MB of memory in use. ENERGY: 8239000 651.6683 1903.0702 1840.9849 114.1790 -212919.9416 17928.3947 0.0000 0.0000 34631.5778 -155850.0666 299.8082 -190481.6444 -155744.5946 299.0522 -254.9824 -222.3950 562289.4156 1.8905 1.7422 PRESSURE: 8240000 -103.547 -119.809 108.093 -119.809 162.862 122.664 108.093 122.664 -9.74678 GPRESSURE: 8240000 -32.448 -121.247 86.119 -51.5756 192.19 112.84 70.5344 47.9912 -12.1067 PRESSAVG: 8240000 14.4856 31.5214 32.1171 31.5214 19.5727 -1.18042 32.1171 -1.1804 -23.1222 GPRESSAVG: 8240000 14.4915 31.8316 32.6162 31.6012 19.7174 -0.964342 31.5667 -1.52677 -23.2622 TIMING: 8240000 CPU: 21683.7, 0.00256157/step Wall: 21683.7, 0.00256157/step, 1.25233 hours remaining, 211.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8240000 660.5537 1897.6306 1819.4918 105.3331 -213090.6305 18200.8291 0.0000 0.0000 34341.2464 -156065.5457 297.2948 -190406.7921 -155976.3961 298.8978 16.5225 49.2117 561398.5055 3.6453 3.6489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8240000 WRITING COORDINATES TO RESTART FILE AT STEP 8240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21687.8 LDB: ============== END OF LOAD BALANCING =============== 21687.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21687.8 LDB: ============= START OF LOAD BALANCING ============== 21688 LDB: Largest compute 5796 load 0.025748 is 21.5% of average load 0.119900 LDB: Average compute 0.001350 is 1.1% of average load 0.119900 LDB: TIME 21688 LOAD: AVG 0.1199 MAX 0.159816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.656 MB LDB: TIME 21688 LOAD: AVG 0.1199 MAX 0.159816 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: TIME 21688 LOAD: AVG 0.1199 MAX 0.159816 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21688 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21688.1 PRESSURE: 8241000 -259.785 91.8657 -108.749 91.8662 -121.51 114.755 -108.748 114.755 157.462 GPRESSURE: 8241000 -170.179 211.684 -104.638 -56.9728 -87.7355 120.457 -149.644 104.573 121.807 PRESSAVG: 8241000 -6.50724 20.3393 4.46585 20.3393 15.8451 -12.19 4.46585 -12.19 -1.17065 GPRESSAVG: 8241000 -6.25528 20.1494 4.15404 20.0373 15.7264 -12.1725 4.60031 -12.4564 -1.15008 TIMING: 8241000 CPU: 21686.3, 0.00259825/step Wall: 21686.3, 0.00259825/step, 1.26953 hours remaining, 209.148438 MB of memory in use. ENERGY: 8241000 630.9304 1883.2578 1855.5366 114.8102 -213247.5437 18131.7744 0.0000 0.0000 34503.9813 -156127.2530 298.7036 -190631.2343 -156038.6724 297.6741 -74.6110 -45.3692 562608.7471 2.7224 2.7737 PRESSURE: 8242000 94.969 -9.50065 176.389 -9.49979 260.05 11.6601 176.39 11.6599 202.061 GPRESSURE: 8242000 99.5891 29.0274 200.088 -6.82519 341.028 41.4461 201.036 12.4582 223.724 PRESSAVG: 8242000 -19.5307 -4.66753 -2.31932 -4.66752 16.1058 -3.46346 -2.31935 -3.46343 -8.40298 GPRESSAVG: 8242000 -19.6471 -4.56308 -2.92543 -4.96136 16.3631 -3.48342 -2.31371 -3.26773 -8.363 TIMING: 8242000 CPU: 21688.9, 0.00259834/step Wall: 21688.9, 0.00259834/step, 1.26886 hours remaining, 209.148438 MB of memory in use. ENERGY: 8242000 635.7487 1913.9717 1830.9016 102.9914 -213079.6991 18404.8735 0.0000 0.0000 34564.3826 -155626.8295 299.2265 -190191.2121 -155530.9299 299.0044 185.6935 221.4471 561287.5915 -3.9426 -3.8823 PRESSURE: 8243000 -248.241 90.0892 -62.7392 90.0894 -89.0561 115.984 -62.7392 115.984 -30.3025 GPRESSURE: 8243000 -179.238 110.472 10.7977 111.648 -62.7255 112.634 -97.8399 196.213 -32.8478 PRESSAVG: 8243000 -8.70804 3.25729 -21.085 3.2573 24.6151 19.4147 -21.085 19.4147 -7.15713 GPRESSAVG: 8243000 -8.64187 3.62093 -20.7688 3.57505 24.4291 19.714 -20.8737 19.389 -7.19291 TIMING: 8243000 CPU: 21691.5, 0.00256494/step Wall: 21691.5, 0.00256494/step, 1.25183 hours remaining, 209.148438 MB of memory in use. ENERGY: 8243000 640.8825 1863.2502 1811.0236 104.1443 -212570.3851 17991.5253 0.0000 0.0000 34606.5190 -155553.0401 299.5913 -190159.5592 -155458.7196 299.3570 -122.5332 -91.6036 564430.5232 2.9166 2.8648 PRESSURE: 8244000 -180.548 198.6 -188.368 198.6 64.6183 289.474 -188.367 289.474 -220.198 GPRESSURE: 8244000 -185.098 164.472 -135.91 239.207 103.113 343.287 -94.077 249.042 -161.896 PRESSAVG: 8244000 19.7927 16.2286 -19.0487 16.2286 13.7029 -7.7751 -19.0486 -7.77516 -12.6996 GPRESSAVG: 8244000 19.3742 15.5629 -19.1202 16.6668 13.7469 -7.94025 -19.1485 -8.23799 -12.7646 TIMING: 8244000 CPU: 21694.1, 0.00255992/step Wall: 21694.1, 0.00255992/step, 1.24867 hours remaining, 209.148438 MB of memory in use. ENERGY: 8244000 670.1902 1818.0455 1841.5473 119.0894 -212622.6181 18211.8509 0.0000 0.0000 34293.7771 -155668.1178 296.8839 -189961.8949 -155571.5497 299.8551 -112.0428 -81.2941 564678.4182 6.9320 6.7855 LDB: ============= START OF LOAD BALANCING ============== 21698.1 LDB: ============== END OF LOAD BALANCING =============== 21698.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21698.1 LDB: ============= START OF LOAD BALANCING ============== 21698.3 LDB: Largest compute 5796 load 0.025247 is 21.1% of average load 0.119873 LDB: Average compute 0.001352 is 1.1% of average load 0.119873 LDB: TIME 21698.4 LOAD: AVG 0.119873 MAX 0.163841 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.172 MB LDB: TIME 21698.4 LOAD: AVG 0.119873 MAX 0.163841 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: TIME 21698.4 LOAD: AVG 0.119873 MAX 0.163841 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: ============== END OF LOAD BALANCING =============== 21698.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21698.4 PRESSURE: 8245000 -115.744 -76.7073 74.7642 -76.7073 -20.6803 -50.6402 74.7629 -50.6398 6.71092 GPRESSURE: 8245000 -90.9464 -20.2318 23.9213 -62.673 53.3634 -138.962 154.377 -43.7235 8.9372 PRESSAVG: 8245000 -34.7346 9.80019 2.91236 9.80017 12.7272 11.222 2.91237 11.222 22.1326 GPRESSAVG: 8245000 -34.8071 10.2374 2.92465 9.24362 12.757 11.0881 3.35213 11.6621 22.065 TIMING: 8245000 CPU: 21696.6, 0.00258175/step Wall: 21696.6, 0.00258175/step, 1.2586 hours remaining, 209.660156 MB of memory in use. ENERGY: 8245000 646.9504 1923.6231 1824.1963 110.0480 -212829.9921 18102.3549 0.0000 0.0000 34758.3208 -155464.4987 300.9055 -190222.8195 -155374.8374 299.8808 -43.2377 -9.5486 561332.0297 0.0418 0.0050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8245000 WRITING COORDINATES TO RESTART FILE AT STEP 8245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8246000 97.6526 176.843 57.1303 176.844 91.3461 78.9453 57.1293 78.945 -147.845 GPRESSURE: 8246000 162.107 236.246 65.6069 160.965 157.052 58.0276 44.1715 1.02052 -168.835 PRESSAVG: 8246000 -16.6343 -27.1543 -2.11448 -27.1542 31.1321 -1.24345 -2.11448 -1.24345 -7.20149 GPRESSAVG: 8246000 -16.7404 -27.2111 -1.98626 -27.25 31.0025 -0.842938 -2.29304 -1.49655 -7.04273 TIMING: 8246000 CPU: 21699.3, 0.00263935/step Wall: 21699.3, 0.00263935/step, 1.28595 hours remaining, 209.660156 MB of memory in use. ENERGY: 8246000 632.3000 1889.0919 1806.5941 108.0909 -212182.9409 17844.3824 0.0000 0.0000 34404.3307 -155498.1509 297.8409 -189902.4816 -155406.7989 299.8719 13.7180 50.1078 561246.9832 2.4321 2.4065 PRESSURE: 8247000 254.061 -82.6566 67.0803 -82.6566 -184.186 46.4092 67.08 46.4087 217.921 GPRESSURE: 8247000 240.722 -15.8409 -2.18801 -175.045 -90.2901 -50.7811 134.605 101.525 247.651 PRESSAVG: 8247000 -26.1006 22.867 -2.9576 22.8671 -15.2437 7.35689 -2.95762 7.35692 21.3067 GPRESSAVG: 8247000 -26.3332 22.8832 -3.08314 23.0827 -14.973 7.36622 -2.78521 7.22999 21.2704 TIMING: 8247000 CPU: 21701.8, 0.00255879/step Wall: 21701.8, 0.00255879/step, 1.24599 hours remaining, 209.660156 MB of memory in use. ENERGY: 8247000 605.0131 1882.0293 1865.7813 107.2863 -213222.3234 18328.2413 0.0000 0.0000 34731.7891 -155702.1829 300.6758 -190433.9720 -155602.4480 299.2395 95.9319 132.6944 561171.2104 -6.6792 -6.6786 PRESSURE: 8248000 -400.195 -70.7605 -88.1731 -70.7598 -179.718 6.2271 -88.1728 6.22825 -47.3584 GPRESSURE: 8248000 -361.075 -34.8191 -139.864 -138.172 -179.228 -62.5956 -81.2601 6.78447 9.59938 PRESSAVG: 8248000 -22.6587 21.2629 -6.28081 21.2629 0.479976 -5.83199 -6.28081 -5.832 15.6999 GPRESSAVG: 8248000 -22.9639 21.5199 -6.34224 21.0551 0.808129 -5.94845 -6.15755 -5.86986 15.6154 TIMING: 8248000 CPU: 21704.4, 0.00256942/step Wall: 21704.4, 0.00256942/step, 1.25045 hours remaining, 209.660156 MB of memory in use. ENERGY: 8248000 654.7177 1893.2313 1838.0792 127.7918 -212525.6295 17834.6468 0.0000 0.0000 34262.9404 -155914.2221 296.6169 -190177.1626 -155815.1489 298.8450 -209.0903 -176.9014 561714.5169 -2.1596 -2.1801 LDB: ============= START OF LOAD BALANCING ============== 21708.4 LDB: ============== END OF LOAD BALANCING =============== 21708.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21708.4 LDB: ============= START OF LOAD BALANCING ============== 21708.7 LDB: Largest compute 5796 load 0.026603 is 22.2% of average load 0.119827 LDB: Average compute 0.001356 is 1.1% of average load 0.119827 LDB: TIME 21708.7 LOAD: AVG 0.119827 MAX 0.162226 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.691 MB LDB: TIME 21708.7 LOAD: AVG 0.119827 MAX 0.162226 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: TIME 21708.7 LOAD: AVG 0.119827 MAX 0.162226 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21708.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21708.7 PRESSURE: 8249000 75.4475 -27.2374 41.4328 -27.238 -102.276 -21.2064 41.4337 -21.2072 -42.6227 GPRESSURE: 8249000 173.178 23.0592 162.02 -33.5188 -121.277 -58.7718 -15.8067 23.7111 -25.0114 PRESSAVG: 8249000 -35.9191 16.1468 -4.55589 16.1468 49.2239 -17.0939 -4.55589 -17.0939 -18.3296 GPRESSAVG: 8249000 -35.5287 16.1073 -4.31591 16.4084 49.0233 -16.9294 -4.66055 -16.9334 -18.4164 TIMING: 8249000 CPU: 21707, 0.0025813/step Wall: 21707, 0.0025813/step, 1.25552 hours remaining, 209.718750 MB of memory in use. ENERGY: 8249000 648.7437 1896.3133 1804.4258 123.5298 -213500.5036 18433.9831 0.0000 0.0000 34646.2951 -155947.2128 299.9356 -190593.5079 -155855.3983 299.3348 -23.1505 8.9632 562413.8888 -1.6749 -1.6406 PRESSURE: 8250000 301.588 53.4335 8.5246 53.4344 -69.9615 7.38218 8.52417 7.38211 -10.8367 GPRESSURE: 8250000 315.42 -10.0708 54.3835 95.534 -18.1519 65.0948 1.76858 36.6524 30.5785 PRESSAVG: 8250000 35.0206 13.9247 23.897 13.9247 -13.2782 -5.00006 23.8969 -5.00008 -29.3084 GPRESSAVG: 8250000 34.7488 13.9887 24.0788 13.66 -12.9733 -4.96077 23.8166 -5.24766 -29.1289 TIMING: 8250000 CPU: 21709.6, 0.0025712/step Wall: 21709.6, 0.0025712/step, 1.24989 hours remaining, 209.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8250000 627.2919 1934.8922 1811.0397 112.9072 -213036.1354 18261.8525 0.0000 0.0000 34571.4373 -155716.7145 299.2876 -190288.1518 -155619.3053 298.9604 73.5967 109.2822 562223.6656 -2.5220 -2.4511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8250000 WRITING COORDINATES TO RESTART FILE AT STEP 8250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8251000 -245.143 35.9909 -77.5214 35.9917 -244.041 -8.2659 -77.5216 -8.26634 -161.055 GPRESSURE: 8251000 -245.217 -23.9871 -128.753 104.015 -227.84 27.0576 -75.3852 -75.6711 -70.4141 PRESSAVG: 8251000 7.42364 1.53237 21.0573 1.53238 19.3522 6.25149 21.0574 6.25145 -15.1424 GPRESSAVG: 8251000 7.93245 1.42604 21.0955 1.56221 19.129 6.74953 21.0353 6.46104 -15.4697 TIMING: 8251000 CPU: 21712.2, 0.00262747/step Wall: 21712.2, 0.00262747/step, 1.27651 hours remaining, 209.718750 MB of memory in use. ENERGY: 8251000 652.2331 1852.1503 1805.0857 104.7916 -212680.1205 17918.5169 0.0000 0.0000 34710.0706 -155637.2724 300.4877 -190347.3430 -155547.3239 299.0486 -216.7462 -181.1571 562464.6623 3.8778 3.8639 PRESSURE: 8252000 -130.042 -50.6197 -135.578 -50.6191 -81.3339 64.9739 -135.577 64.9743 -55.2043 GPRESSURE: 8252000 -87.2954 -43.4576 -136.762 -67.1772 -3.23778 8.29411 -105.077 84.8248 -85.1926 PRESSAVG: 8252000 19.5485 20.5082 -10.0214 20.5081 -9.40612 -11.981 -10.0214 -11.9811 -3.94869 GPRESSAVG: 8252000 19.304 20.6924 -10.2792 20.5041 -9.21828 -12.3372 -9.77646 -11.9161 -3.79612 TIMING: 8252000 CPU: 21714.8, 0.00256569/step Wall: 21714.8, 0.00256569/step, 1.24579 hours remaining, 209.718750 MB of memory in use. ENERGY: 8252000 648.6881 1859.1795 1831.1885 101.6214 -212959.5086 18214.8137 0.0000 0.0000 34711.0159 -155593.0014 300.4959 -190304.0174 -155499.9220 299.1739 -88.8600 -58.5753 563319.9771 2.0646 2.0965 LDB: ============= START OF LOAD BALANCING ============== 21718.8 LDB: ============== END OF LOAD BALANCING =============== 21718.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21718.8 LDB: ============= START OF LOAD BALANCING ============== 21719 LDB: Largest compute 5796 load 0.025307 is 21.1% of average load 0.119724 LDB: Average compute 0.001358 is 1.1% of average load 0.119724 LDB: TIME 21719 LOAD: AVG 0.119724 MAX 0.162825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.23 MB LDB: TIME 21719 LOAD: AVG 0.119724 MAX 0.162825 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: TIME 21719 LOAD: AVG 0.119724 MAX 0.162825 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: ============== END OF LOAD BALANCING =============== 21719 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21719.1 PRESSURE: 8253000 248.474 -70.219 14.092 -70.2172 169.561 -58.7512 14.0907 -58.7518 78.5479 GPRESSURE: 8253000 314.439 -36.1284 43.8581 -75.832 167.27 -150.936 -26.7441 -0.299213 110.041 PRESSAVG: 8253000 0.597725 21.8686 6.06416 21.8686 -5.09011 11.6149 6.06412 11.6148 6.48163 GPRESSAVG: 8253000 0.743013 22.0273 6.11018 21.9277 -5.05141 11.7148 6.16774 11.6422 6.21104 TIMING: 8253000 CPU: 21717.3, 0.00257604/step Wall: 21717.3, 0.00257604/step, 1.2501 hours remaining, 210.871094 MB of memory in use. ENERGY: 8253000 649.8818 1874.9606 1819.0239 114.2794 -213294.1857 18383.9516 0.0000 0.0000 34945.4977 -155506.5907 302.5259 -190452.0884 -155409.8278 299.9598 165.5274 197.2498 560460.3493 0.6631 0.6342 PRESSURE: 8254000 -6.88083 -6.36046 -123.935 -6.35938 -228.574 -22.3291 -123.935 -22.3291 2.61541 GPRESSURE: 8254000 -7.03883 -77.4114 -161.041 47.0009 -120.578 45.7878 -166.128 -31.516 -26.2125 PRESSAVG: 8254000 16.8632 -5.96349 22.0625 -5.96347 -23.4384 -4.59939 22.0625 -4.59938 20.3245 GPRESSAVG: 8254000 16.7912 -5.97934 22.4102 -6.44559 -23.3366 -4.11718 21.6106 -4.82013 20.4993 TIMING: 8254000 CPU: 21719.9, 0.00257126/step Wall: 21719.9, 0.00257126/step, 1.24706 hours remaining, 210.871094 MB of memory in use. ENERGY: 8254000 620.6758 1889.4488 1835.1534 102.9154 -212932.5638 18020.7344 0.0000 0.0000 34656.5427 -155807.0932 300.0244 -190463.6359 -155715.0110 299.2624 -77.6131 -51.2765 563588.2765 4.5831 4.6513 PRESSURE: 8255000 159.778 -66.6085 134.783 -66.6094 -9.56246 118.277 134.784 118.277 -25.6432 GPRESSURE: 8255000 212.161 -127.795 91.8194 -45.182 -30.4912 114.611 125.161 135.145 29.5256 PRESSAVG: 8255000 6.12343 -9.31729 17.4247 -9.3173 5.13053 -28.4118 17.4247 -28.4118 -4.77359 GPRESSAVG: 8255000 6.37306 -9.11047 17.1462 -9.17557 4.72974 -28.6259 17.5257 -28.227 -4.5311 TIMING: 8255000 CPU: 21722.5, 0.00257461/step Wall: 21722.5, 0.00257461/step, 1.24797 hours remaining, 210.871094 MB of memory in use. ENERGY: 8255000 625.3320 1959.6835 1807.0483 100.1182 -212485.3931 18139.9657 0.0000 0.0000 34456.8963 -155396.3491 298.2960 -189853.2455 -155301.2389 299.7447 41.5241 70.3984 564128.3718 2.1601 2.1906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8255000 WRITING COORDINATES TO RESTART FILE AT STEP 8255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8256000 -172.953 -110.874 -37.6246 -110.874 154.239 -191.51 -37.6252 -191.51 -7.70621 GPRESSURE: 8256000 -136.032 -118.492 -74.4713 -120.638 153.627 -137.925 -79.4449 -193.382 63.7286 PRESSAVG: 8256000 -18.175 -11.8053 1.3455 -11.8054 12.1068 -18.1145 1.34547 -18.1145 8.64401 GPRESSAVG: 8256000 -18.3192 -12.0386 1.71574 -11.7219 12.3163 -18.2876 1.47075 -17.8621 8.60855 TIMING: 8256000 CPU: 21725.1, 0.00258437/step Wall: 21725.1, 0.00258437/step, 1.25198 hours remaining, 210.871094 MB of memory in use. ENERGY: 8256000 632.7773 1875.2608 1807.8377 99.7128 -212784.2504 18075.9099 0.0000 0.0000 34565.4487 -155727.3031 299.2357 -190292.7519 -155630.9496 299.4329 -8.8069 27.1078 560789.3850 0.8586 0.8686 LDB: ============= START OF LOAD BALANCING ============== 21729.1 LDB: ============== END OF LOAD BALANCING =============== 21729.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21729.1 LDB: ============= START OF LOAD BALANCING ============== 21729.3 LDB: Largest compute 5796 load 0.025592 is 21.4% of average load 0.119829 LDB: Average compute 0.001360 is 1.1% of average load 0.119829 LDB: TIME 21729.4 LOAD: AVG 0.119829 MAX 0.161909 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 21729.4 LOAD: AVG 0.119829 MAX 0.161909 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: TIME 21729.4 LOAD: AVG 0.119829 MAX 0.161909 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: ============== END OF LOAD BALANCING =============== 21729.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21729.4 PRESSURE: 8257000 -36.191 -172.388 -90.9798 -172.388 236.946 23.6574 -90.9787 23.6579 70.4337 GPRESSURE: 8257000 -1.5279 -193.909 -61.0957 -178.626 226.933 18.9067 -103.724 -21.3651 152.196 PRESSAVG: 8257000 -8.70162 8.71208 -1.55591 8.71207 52.4894 3.00812 -1.55591 3.00812 -48.3889 GPRESSAVG: 8257000 -8.80068 9.36695 -1.65403 8.795 52.4567 2.85233 -1.68642 2.81798 -48.3628 TIMING: 8257000 CPU: 21727.6, 0.00258068/step Wall: 21727.6, 0.00258068/step, 1.24948 hours remaining, 210.121094 MB of memory in use. ENERGY: 8257000 637.6031 1911.2433 1841.1129 114.8849 -212821.0470 18178.5501 0.0000 0.0000 34615.6383 -155522.0143 299.6702 -190137.6527 -155428.0275 299.4644 90.3963 125.8668 561705.0631 -1.5337 -1.5689 PRESSURE: 8258000 -98.3105 -10.6272 -68.9584 -10.6274 -319.883 -7.73004 -68.9566 -7.72884 -82.97 GPRESSURE: 8258000 -32.0081 -69.2198 -63.9817 -25.1906 -302.799 -35.8095 -83.4435 49.8144 -56.7746 PRESSAVG: 8258000 15.1731 7.34845 12.0527 7.34846 -11.0828 5.48595 12.0527 5.48599 -1.96759 GPRESSAVG: 8258000 15.2957 6.8793 12.0072 7.65058 -11.0306 5.56805 12.3174 5.49415 -2.14959 TIMING: 8258000 CPU: 21730.2, 0.00257353/step Wall: 21730.2, 0.00257353/step, 1.2453 hours remaining, 210.121094 MB of memory in use. ENERGY: 8258000 645.4931 1852.6129 1876.3616 105.6165 -212539.3156 17986.1632 0.0000 0.0000 34532.1140 -155540.9543 298.9472 -190073.0683 -155437.3016 299.5963 -167.0545 -130.5271 564045.6326 0.7076 0.7052 PRESSURE: 8259000 18.5928 40.3371 148.048 40.3371 -7.04688 108.093 148.047 108.091 132.51 GPRESSURE: 8259000 26.6475 58.8036 109.579 -35.8479 14.2318 56.5812 224.575 120.579 180.51 PRESSAVG: 8259000 -8.73414 -14.3544 8.13396 -14.3545 3.3035 -26.9254 8.13396 -26.9254 6.92565 GPRESSAVG: 8259000 -9.20862 -14.5422 7.98439 -14.218 3.34626 -26.8653 8.18323 -27.0967 7.19899 TIMING: 8259000 CPU: 21732.8, 0.00257548/step Wall: 21732.8, 0.00257548/step, 1.24553 hours remaining, 210.121094 MB of memory in use. ENERGY: 8259000 637.1509 1894.4351 1819.6438 94.3924 -212857.3131 18316.2203 0.0000 0.0000 34639.7686 -155455.7019 299.8791 -190095.4706 -155355.3518 299.7691 48.0186 73.7965 562321.8056 0.4983 0.4455 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8260000 WRITING COORDINATES TO RESTART FILE AT STEP 8260000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8260000 -202.534 63.7413 101.412 63.74 36.6229 -192.551 101.412 -192.552 20.2023 GPRESSURE: 8260000 -123.627 12.102 81.8338 108.416 73.4441 -159.488 66.092 -97.3852 -3.28299 PRESSAVG: 8260000 -27.0422 0.881225 -23.0744 0.881254 1.02279 6.17089 -23.0744 6.17084 29.0578 GPRESSAVG: 8260000 -26.8972 0.523434 -22.4983 1.09036 1.07522 6.78341 -23.3127 6.39586 28.9669 TIMING: 8260000 CPU: 21735.5, 0.00265914/step Wall: 21735.5, 0.00265914/step, 1.28525 hours remaining, 210.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8260000 654.0182 1943.5669 1840.4496 108.8634 -213042.9849 18138.3581 0.0000 0.0000 34706.1500 -155651.5786 300.4538 -190357.7286 -155558.4381 299.3300 -48.5697 -17.8218 562433.4320 1.0128 1.0483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8260000 WRITING VELOCITIES TO RESTART FILE AT STEP 8260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21739.5 LDB: ============== END OF LOAD BALANCING =============== 21739.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21739.5 LDB: ============= START OF LOAD BALANCING ============== 21739.7 LDB: Largest compute 5796 load 0.026936 is 22.5% of average load 0.119804 LDB: Average compute 0.001364 is 1.1% of average load 0.119804 LDB: TIME 21739.7 LOAD: AVG 0.119804 MAX 0.16169 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 21739.7 LOAD: AVG 0.119804 MAX 0.16169 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.453 MB LDB: TIME 21739.7 LOAD: AVG 0.119804 MAX 0.16169 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21739.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21739.8 PRESSURE: 8261000 -32.3672 -6.83995 54.3235 -6.84009 268.41 20.9367 54.3246 20.9377 -62.6205 GPRESSURE: 8261000 28.2714 -10.8087 -21.6349 13.2619 233.955 33.7356 104.34 -38.355 12.2103 PRESSAVG: 8261000 10.1247 -36.3203 -2.6423 -36.3203 21.2951 6.31098 -2.64231 6.31099 -6.66003 GPRESSAVG: 8261000 10.4365 -35.4998 -3.15534 -36.4312 21.2561 6.12436 -2.35309 6.20637 -6.705 TIMING: 8261000 CPU: 21738, 0.0025912/step Wall: 21738, 0.0025912/step, 1.25169 hours remaining, 210.703125 MB of memory in use. ENERGY: 8261000 593.2823 1931.7732 1823.1630 111.9383 -212982.9903 18288.8241 0.0000 0.0000 34601.0710 -155632.9385 299.5441 -190234.0095 -155537.8129 298.8414 57.8075 91.4790 562948.5031 8.2533 8.3292 PRESSURE: 8262000 -48.1542 -166.844 -153.4 -166.843 -193.955 135.964 -153.4 135.965 -167.192 GPRESSURE: 8262000 39.748 -149.229 -189.071 -117.18 -159.512 178.169 -81.7626 99.2897 -191.802 PRESSAVG: 8262000 -21.4778 -18.8871 -28.2149 -18.8871 29.1252 2.20293 -28.2149 2.20292 -9.28282 GPRESSAVG: 8262000 -21.6275 -18.7957 -27.5202 -18.9495 29.1542 1.81136 -28.5115 2.60861 -9.38044 TIMING: 8262000 CPU: 21740.6, 0.00257422/step Wall: 21740.6, 0.00257422/step, 1.24278 hours remaining, 210.906250 MB of memory in use. ENERGY: 8262000 618.5971 1890.7096 1821.3362 107.6605 -212357.4202 17988.8094 0.0000 0.0000 34338.9612 -155591.3462 297.2750 -189930.3075 -155493.4508 299.7495 -136.4335 -103.8555 563609.7979 -0.5451 -0.6179 PRESSURE: 8263000 -86.4464 90.5707 -71.068 90.5709 182.491 -169.336 -71.0685 -169.335 -50.3341 GPRESSURE: 8263000 -63.7424 131.112 -106.443 57.7262 194.086 -273.937 -44.2713 -89.652 10.1243 PRESSAVG: 8263000 20.3387 10.6705 -1.02131 10.6705 -0.0684167 15.0361 -1.02128 15.0362 -25.1027 GPRESSAVG: 8263000 20.4805 10.4888 -1.52927 10.9606 -0.254765 15.0568 -0.798551 15.0579 -25.2171 TIMING: 8263000 CPU: 21743.2, 0.00257868/step Wall: 21743.2, 0.00257868/step, 1.24421 hours remaining, 210.906250 MB of memory in use. ENERGY: 8263000 619.8455 1857.1741 1800.0867 98.5334 -212995.6896 18227.9065 0.0000 0.0000 34744.5738 -155647.5697 300.7864 -190392.1435 -155550.8999 299.5989 15.2370 46.8226 561375.8560 -1.6108 -1.6638 PRESSURE: 8264000 91.3731 0.895211 29.7847 0.89472 52.9524 19.2864 29.7852 19.2881 150.075 GPRESSURE: 8264000 102.266 57.7646 17.1263 -25.2525 103.006 38.8306 13.6239 13.0029 189.115 PRESSAVG: 8264000 23.7446 -5.67609 16.249 -5.67606 -16.0314 -21.2083 16.249 -21.2083 -9.53814 GPRESSAVG: 8264000 23.6032 -5.48643 16.3684 -5.83861 -15.9691 -20.8549 16.215 -21.7655 -9.43075 TIMING: 8264000 CPU: 21745.8, 0.00257101/step Wall: 21745.8, 0.00257101/step, 1.2398 hours remaining, 210.906250 MB of memory in use. ENERGY: 8264000 648.2414 1938.3065 1822.8783 100.6139 -213341.9989 18423.8016 0.0000 0.0000 34733.3446 -155674.8127 300.6892 -190408.1573 -155577.6690 299.4922 98.1334 131.4625 561935.3079 -0.6083 -0.5989 LDB: ============= START OF LOAD BALANCING ============== 21749.8 LDB: ============== END OF LOAD BALANCING =============== 21749.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21749.8 LDB: ============= START OF LOAD BALANCING ============== 21750.1 LDB: Largest compute 5796 load 0.028283 is 23.6% of average load 0.119767 LDB: Average compute 0.001362 is 1.1% of average load 0.119767 LDB: TIME 21750.1 LOAD: AVG 0.119767 MAX 0.161762 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.906 MB LDB: TIME 21750.1 LOAD: AVG 0.119767 MAX 0.161762 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: TIME 21750.1 LOAD: AVG 0.119767 MAX 0.161762 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: ============== END OF LOAD BALANCING =============== 21750.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21750.1 PRESSURE: 8265000 2.75529 22.8044 -112.221 22.8056 337.657 15.7885 -112.221 15.7879 195.533 GPRESSURE: 8265000 32.4912 155.324 -148.002 -64.0024 353.904 50.2483 -53.005 22.1609 260.992 PRESSAVG: 8265000 13.7553 30.1349 1.8581 30.1349 9.57358 16.8235 1.85807 16.8235 -10.6558 GPRESSAVG: 8265000 13.7981 30.0336 1.60712 30.0536 9.26423 16.703 1.70664 17.0338 -10.5331 TIMING: 8265000 CPU: 21748.4, 0.0025957/step Wall: 21748.4, 0.0025957/step, 1.25099 hours remaining, 210.578125 MB of memory in use. ENERGY: 8265000 626.6305 1946.0533 1839.4291 117.7056 -213291.5204 18379.3479 0.0000 0.0000 34723.7694 -155658.5845 300.6063 -190382.3539 -155560.3173 299.8328 178.6484 215.7957 561099.7461 4.2244 4.1764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8265000 WRITING COORDINATES TO RESTART FILE AT STEP 8265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8266000 66.4097 -62.6369 70.6883 -62.639 83.9781 -171.261 70.6872 -171.26 -67.7333 GPRESSURE: 8266000 104.089 -44.4795 110.449 -55.3223 99.3784 -123.514 58.9709 -189.051 -32.2421 PRESSAVG: 8266000 -4.93639 9.91347 -1.03906 9.91342 -0.700797 -28.1863 -1.03905 -28.1863 -10.7792 GPRESSAVG: 8266000 -5.13125 10.1448 -0.70535 10.1281 -0.381505 -27.9132 -1.33868 -27.7993 -11.002 TIMING: 8266000 CPU: 21752.9, 0.00451983/step Wall: 21752.9, 0.00451983/step, 2.17705 hours remaining, 210.960938 MB of memory in use. ENERGY: 8266000 660.6246 1914.0340 1832.1351 113.2046 -213118.0194 18365.2868 0.0000 0.0000 34419.8757 -155812.8587 297.9755 -190232.7344 -155716.3460 299.5371 27.5515 57.0750 563360.4412 -5.4721 -5.5049 PRESSURE: 8267000 145.517 221.8 78.3701 221.799 123.56 -13.1719 78.369 -13.1722 289.765 GPRESSURE: 8267000 148.175 76.3944 -21.603 242.557 160.877 23.7447 90.9568 -68.6623 361.302 PRESSAVG: 8267000 15.843 14.2528 32.7603 14.2527 12.1134 6.49352 32.7603 6.49352 -0.68398 GPRESSAVG: 8267000 15.9225 13.9576 32.3577 13.7429 12.0716 6.52825 33.4526 6.399 -0.881595 TIMING: 8267000 CPU: 21755.5, 0.00257458/step Wall: 21755.5, 0.00257458/step, 1.23937 hours remaining, 210.960938 MB of memory in use. ENERGY: 8267000 638.0320 1866.8999 1871.5582 104.0925 -213160.6704 18522.3849 0.0000 0.0000 34724.2245 -155433.4783 300.6103 -190157.7028 -155343.7935 299.9588 186.2806 223.4514 562058.3211 9.0908 9.0375 PRESSURE: 8268000 -103.834 -47.0542 135.886 -47.0539 -87.7788 -34.5311 135.885 -34.5323 186.671 GPRESSURE: 8268000 -70.9402 -18.9284 19.6285 -77.8904 -93.6585 52.2228 103.832 -3.67762 245.289 PRESSAVG: 8268000 43.1686 -8.14375 -23.8149 -8.14375 -26.7429 6.8727 -23.8149 6.8727 -24.6732 GPRESSAVG: 8268000 42.859 -7.90445 -23.8537 -7.92126 -26.9106 6.99677 -24.1362 6.54306 -24.2577 TIMING: 8268000 CPU: 21758, 0.00256776/step Wall: 21758, 0.00256776/step, 1.23538 hours remaining, 210.960938 MB of memory in use. ENERGY: 8268000 695.5462 1840.4489 1839.9548 98.9540 -213118.6847 18211.8618 0.0000 0.0000 34719.1669 -155712.7522 300.5665 -190431.9191 -155613.2969 299.2869 -1.6473 26.8967 562062.4995 -2.7491 -2.7698 LDB: ============= START OF LOAD BALANCING ============== 21762.1 LDB: ============== END OF LOAD BALANCING =============== 21762.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21762.1 LDB: ============= START OF LOAD BALANCING ============== 21762.3 LDB: Largest compute 5796 load 0.026717 is 22.3% of average load 0.119874 LDB: Average compute 0.001359 is 1.1% of average load 0.119874 LDB: TIME 21762.3 LOAD: AVG 0.119874 MAX 0.161569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 21762.3 LOAD: AVG 0.119874 MAX 0.161569 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 21762.3 LOAD: AVG 0.119874 MAX 0.161569 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21762.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21762.3 PRESSURE: 8269000 -230.405 -90.3255 -28.4833 -90.3248 70.1969 115.416 -28.4837 115.414 -45.4426 GPRESSURE: 8269000 -169.421 -206.968 -114.746 -11.5263 79.2025 93.6587 49.5445 109.25 -13.2333 PRESSAVG: 8269000 13.2121 -16.4387 12.3513 -16.4387 -13.9264 -10.5967 12.3514 -10.5967 8.15411 GPRESSAVG: 8269000 13.1282 -16.2631 12.8573 -16.6132 -14.0996 -10.6737 12.396 -10.529 8.26778 TIMING: 8269000 CPU: 21760.6, 0.00258207/step Wall: 21760.6, 0.00258207/step, 1.24155 hours remaining, 210.835938 MB of memory in use. ENERGY: 8269000 706.6202 1945.8280 1845.3190 113.0375 -212893.8066 18180.1098 0.0000 0.0000 34453.2069 -155649.6852 298.2641 -190102.8922 -155550.9714 299.2098 -68.5502 -34.4841 562482.4892 2.4800 2.4321 PRESSURE: 8270000 -74.3596 268.273 -107.306 268.273 -72.7134 -72.9074 -107.307 -72.9081 -29.6732 GPRESSURE: 8270000 -35.3202 279.506 -64.7423 239.811 -64.554 -115.172 -57.2106 -68.4768 25.7423 PRESSAVG: 8270000 8.87208 0.832009 -32.5038 0.832004 17.303 -20.4801 -32.5038 -20.4801 -10.8314 GPRESSAVG: 8270000 9.17199 0.693084 -32.6529 1.3645 17.2329 -20.7982 -32.3896 -20.1903 -11.064 TIMING: 8270000 CPU: 21763.2, 0.00257921/step Wall: 21763.2, 0.00257921/step, 1.23945 hours remaining, 210.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8270000 632.8285 1900.7398 1854.6753 113.5175 -212721.5238 18003.2281 0.0000 0.0000 34421.4178 -155795.1169 297.9889 -190216.5346 -155701.3727 299.4811 -58.9154 -24.7106 562587.4083 5.1145 5.1136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8270000 WRITING COORDINATES TO RESTART FILE AT STEP 8270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8271000 -62.2516 124.433 52.0717 124.433 -311.111 -99.953 52.0722 -99.9535 99.6359 GPRESSURE: 8271000 -43.3021 70.4986 2.90055 81.0631 -260.088 -100.108 49.0278 -170.585 121.146 PRESSAVG: 8271000 -0.0781313 13.8349 -2.62166 13.8349 -36.2942 7.87265 -2.62166 7.87266 21.7686 GPRESSAVG: 8271000 -0.0456404 13.7821 -2.30277 13.8302 -36.1103 8.30627 -2.71831 7.60065 21.5065 TIMING: 8271000 CPU: 21765.8, 0.00260491/step Wall: 21765.8, 0.00260491/step, 1.25108 hours remaining, 210.835938 MB of memory in use. ENERGY: 8271000 604.5711 1826.6209 1830.1007 106.0823 -212594.6724 17977.8500 0.0000 0.0000 34458.9461 -155790.5015 298.3137 -190249.4476 -155686.4235 299.1643 -91.2422 -60.7481 562716.5768 -4.8679 -4.8831 PRESSURE: 8272000 12.9875 -104.348 -174.377 -104.347 -142.907 -143.114 -174.378 -143.115 -132.123 GPRESSURE: 8272000 45.2236 -71.8696 -156.88 -122.566 -72.2359 -119.513 -169.053 -113.069 -130.013 PRESSAVG: 8272000 -5.52728 8.32137 -20.8877 8.32136 -11.3571 -3.29108 -20.8876 -3.29102 29.7679 GPRESSAVG: 8272000 -5.42827 8.36869 -21.0922 7.86677 -11.5144 -3.43803 -20.9629 -3.32563 29.9727 TIMING: 8272000 CPU: 21768.4, 0.00258032/step Wall: 21768.4, 0.00258032/step, 1.23855 hours remaining, 210.835938 MB of memory in use. ENERGY: 8272000 654.4173 1877.3963 1837.0951 104.5252 -213058.5860 18188.2994 0.0000 0.0000 34465.7559 -155931.0969 298.3727 -190396.8528 -155838.2538 298.5476 -87.3475 -52.3418 562716.7658 4.2945 4.3433 LDB: ============= START OF LOAD BALANCING ============== 21772.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21772.4 LDB: =============== DONE WITH MIGRATION ================ 21772.4 LDB: ============= START OF LOAD BALANCING ============== 21772.7 LDB: Largest compute 5796 load 0.027300 is 22.8% of average load 0.119966 LDB: Average compute 0.001349 is 1.1% of average load 0.119966 LDB: TIME 21772.7 LOAD: AVG 0.119966 MAX 0.165409 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.965 MB LDB: TIME 21772.7 LOAD: AVG 0.119966 MAX 0.165409 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: TIME 21772.7 LOAD: AVG 0.119966 MAX 0.165409 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: ============== END OF LOAD BALANCING =============== 21772.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21772.7 PRESSURE: 8273000 73.3803 37.1408 143.884 37.1404 -146.806 -95.9902 143.884 -95.989 47.8441 GPRESSURE: 8273000 80.2243 55.7985 148.949 32.7232 -64.6526 -48.1351 110.719 -90.7424 53.2947 PRESSAVG: 8273000 33.1898 -3.39195 0.880917 -3.39193 -48.348 -44.4379 0.880911 -44.4379 4.40219 GPRESSAVG: 8273000 32.8804 -3.25 0.639675 -3.4543 -48.1014 -44.9278 0.992826 -44.0313 4.37203 TIMING: 8273000 CPU: 21771, 0.00259312/step Wall: 21771, 0.00259312/step, 1.24398 hours remaining, 210.066406 MB of memory in use. ENERGY: 8273000 655.9026 1918.6687 1812.4880 99.5947 -212876.4018 18159.3795 0.0000 0.0000 34360.3371 -155870.0313 297.4601 -190230.3684 -155769.2212 298.7345 -8.5274 22.9555 561772.3911 -3.5854 -3.6163 PRESSURE: 8274000 24.5771 -62.537 -16.7308 -62.5383 -91.9856 -184.581 -16.7309 -184.583 69.9188 GPRESSURE: 8274000 51.9259 -113.827 -33.3014 -62.3137 -35.5203 -204.129 -45.869 -183.738 91.6611 PRESSAVG: 8274000 -8.38102 -50.1602 16.2229 -50.1601 7.69526 -18.2407 16.2229 -18.2407 -7.84346 GPRESSAVG: 8274000 -8.11802 -50.0033 16.2915 -50.1515 7.75226 -17.6386 16.1486 -18.5064 -8.16704 TIMING: 8274000 CPU: 21773.5, 0.00257522/step Wall: 21773.5, 0.00257522/step, 1.23468 hours remaining, 210.066406 MB of memory in use. ENERGY: 8274000 623.8697 1911.4214 1812.0237 120.7353 -212590.0410 18020.4899 0.0000 0.0000 34649.8354 -155451.6656 299.9663 -190101.5010 -155360.4722 299.7995 0.8368 36.0222 563081.2897 -2.8431 -2.8443 PRESSURE: 8275000 15.2222 -61.0365 67.103 -61.0373 -81.5857 -155.353 67.1036 -155.352 205.083 GPRESSURE: 8275000 37.7523 -84.2972 -40.9483 66.7347 19.8006 -96.0354 9.97052 -196.348 195.457 PRESSAVG: 8275000 -7.79212 6.83258 -25.8177 6.83257 5.21739 -19.2434 -25.8177 -19.2434 11.4849 GPRESSAVG: 8275000 -8.28881 6.89751 -25.63 7.03781 5.42973 -19.8589 -26.0856 -18.8961 11.7638 TIMING: 8275000 CPU: 21776.1, 0.00256568/step Wall: 21776.1, 0.00256568/step, 1.22939 hours remaining, 210.066406 MB of memory in use. ENERGY: 8275000 646.6485 1876.2687 1825.8388 120.4360 -212967.5154 18161.4296 0.0000 0.0000 34827.5399 -155509.3539 301.5047 -190336.8938 -155406.9697 300.2669 46.2397 84.3365 561335.4050 2.9701 2.9682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8275000 WRITING COORDINATES TO RESTART FILE AT STEP 8275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8276000 -354.573 -41.1349 -33.6341 -41.1339 -206.711 -84.0242 -33.6342 -84.0245 -152.747 GPRESSURE: 8276000 -298.304 -35.4393 -9.66173 -76.8772 -170.494 -59.8509 61.9976 28.8046 -148.619 PRESSAVG: 8276000 -3.88514 0.300679 8.80197 0.300724 12.6447 -42.2127 8.80195 -42.2127 -3.79201 GPRESSAVG: 8276000 -3.58016 -0.0399075 8.9603 -0.209825 12.455 -41.8202 8.32056 -42.2583 -3.80745 TIMING: 8276000 CPU: 21778.8, 0.00264915/step Wall: 21778.8, 0.00264915/step, 1.26865 hours remaining, 210.066406 MB of memory in use. ENERGY: 8276000 662.6469 1931.4200 1821.8190 98.0242 -212327.2174 17742.1768 0.0000 0.0000 34693.3736 -155377.7569 300.3432 -190071.1305 -155277.7936 300.2964 -238.0103 -205.8055 561864.3081 1.6559 1.6891 LDB: ============= START OF LOAD BALANCING ============== 21782.8 LDB: ============== END OF LOAD BALANCING =============== 21782.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21782.8 LDB: ============= START OF LOAD BALANCING ============== 21783 LDB: Largest compute 5796 load 0.026263 is 21.9% of average load 0.119834 LDB: Average compute 0.001356 is 1.1% of average load 0.119834 LDB: TIME 21783 LOAD: AVG 0.119834 MAX 0.161877 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 21783 LOAD: AVG 0.119834 MAX 0.161877 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 21783 LOAD: AVG 0.119834 MAX 0.161877 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 21783 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21783.1 PRESSURE: 8277000 142.635 -90.7104 82.9733 -90.7104 -64.7493 -24.6292 82.9729 -24.631 -163.764 GPRESSURE: 8277000 150.921 -27.9569 126.573 -86.524 -73.3459 -19.8383 29.1998 22.9277 -61.5461 PRESSAVG: 8277000 12.8759 -2.41128 26.7854 -2.41135 -11.0244 3.09578 26.7853 3.09576 -6.26225 GPRESSAVG: 8277000 13.1491 -2.48882 26.6687 -1.96041 -11.0583 2.69003 26.7044 2.84919 -6.45398 TIMING: 8277000 CPU: 21781.3, 0.00258891/step Wall: 21781.3, 0.00258891/step, 1.23908 hours remaining, 211.789062 MB of memory in use. ENERGY: 8277000 671.0491 1899.8876 1832.0084 107.7581 -213093.0779 18215.5107 0.0000 0.0000 34797.3814 -155569.4826 301.2436 -190366.8640 -155464.6432 299.9983 -28.6262 5.3431 561894.5501 -1.4703 -1.4544 PRESSURE: 8278000 -148.764 -263.513 -122.315 -263.514 -185.175 59.1489 -122.315 59.1501 -53.7006 GPRESSURE: 8278000 -84.0831 -275.441 -104.032 -303.349 -143.598 105.058 -94.1149 -1.72795 -63.9598 PRESSAVG: 8278000 5.71177 -3.51453 -0.211098 -3.51453 27.7459 34.2454 -0.211093 34.2454 -19.2469 GPRESSAVG: 8278000 5.63776 -3.60368 -0.355171 -3.37695 27.7002 34.5623 0.140054 34.2382 -19.1912 TIMING: 8278000 CPU: 21783.9, 0.00256396/step Wall: 21783.9, 0.00256396/step, 1.22643 hours remaining, 211.992188 MB of memory in use. ENERGY: 8278000 673.3600 1908.0057 1812.7328 112.7854 -212861.0101 18214.9603 0.0000 0.0000 34537.2054 -155601.9605 298.9912 -190139.1658 -155513.0460 299.7156 -129.2132 -97.2137 563048.6105 4.7369 4.7156 PRESSURE: 8279000 -230.868 -120.103 36.6154 -120.102 -1.05378 1.27844 36.616 1.27703 68.6418 GPRESSURE: 8279000 -227.719 -113.328 3.80501 -60.8031 66.7882 -7.30698 -26.3472 11.9058 98.9709 PRESSAVG: 8279000 12.7903 5.95405 1.13719 5.95403 -6.25546 21.3043 1.13716 21.3042 3.61688 GPRESSAVG: 8279000 12.9485 5.7851 1.13852 5.82612 -6.25161 21.3169 1.0202 20.9625 3.38414 TIMING: 8279000 CPU: 21786.5, 0.00255895/step Wall: 21786.5, 0.00255895/step, 1.22332 hours remaining, 211.992188 MB of memory in use. ENERGY: 8279000 631.9919 1889.9734 1827.4286 110.1886 -213291.0241 18191.9143 0.0000 0.0000 34585.5971 -156053.9302 299.4102 -190639.5273 -155954.8462 299.2008 -54.4267 -20.6533 563124.5167 3.3839 3.3603 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8280000 WRITING COORDINATES TO RESTART FILE AT STEP 8280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8280000 -195.374 182.206 149.475 182.205 316.849 21.8755 149.477 21.8752 -259.101 GPRESSURE: 8280000 -136.497 214.143 181.173 133.562 312.728 42.7877 166.891 -8.57691 -209.627 PRESSAVG: 8280000 -9.90106 -30.101 -3.91989 -30.101 -1.56342 4.93769 -3.91986 4.93775 2.40902 GPRESSAVG: 8280000 -10.0166 -29.8695 -4.13681 -30.1254 -1.58297 5.12806 -3.44756 5.21939 2.69438 TIMING: 8280000 CPU: 21789.1, 0.00260485/step Wall: 21789.1, 0.00260485/step, 1.24454 hours remaining, 211.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8280000 636.8009 1889.7136 1821.7769 110.4646 -212800.4944 18145.1433 0.0000 0.0000 34482.3775 -155714.2177 298.5166 -190196.5952 -155631.0426 298.7205 -45.8752 -11.1321 562912.3579 -3.0185 -2.9684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8280000 LDB: ============= START OF LOAD BALANCING ============== 21793.1 LDB: ============== END OF LOAD BALANCING =============== 21793.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21793.1 LDB: ============= START OF LOAD BALANCING ============== 21793.4 LDB: Largest compute 5796 load 0.024386 is 20.3% of average load 0.119911 LDB: Average compute 0.001356 is 1.1% of average load 0.119911 LDB: TIME 21793.4 LOAD: AVG 0.119911 MAX 0.163008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.438 MB LDB: TIME 21793.4 LOAD: AVG 0.119911 MAX 0.163008 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.438 MB LDB: TIME 21793.4 LOAD: AVG 0.119911 MAX 0.163008 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21793.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21793.4 PRESSURE: 8281000 206.115 72.0669 -16.054 72.0671 117.93 -42.061 -16.0531 -42.0612 -3.47848 GPRESSURE: 8281000 226.599 81.0894 -75.5192 35.1982 186.63 -29.7813 -1.65785 -8.96783 26.4359 PRESSAVG: 8281000 12.0174 -12.9127 6.48964 -12.9128 28.9428 -12.413 6.48962 -12.413 -17.1628 GPRESSAVG: 8281000 12.1574 -13.1222 6.44608 -12.7273 29.081 -12.6122 5.99382 -12.3237 -17.5525 TIMING: 8281000 CPU: 21791.7, 0.00257604/step Wall: 21791.7, 0.00257604/step, 1.23006 hours remaining, 210.695312 MB of memory in use. ENERGY: 8281000 635.6362 1858.1766 1836.9379 104.5169 -213058.9197 18355.9412 0.0000 0.0000 34732.0494 -155535.6615 300.6780 -190267.7109 -155439.2931 299.4625 106.8555 146.5551 560426.9671 7.9325 7.8953 PRESSURE: 8282000 -98.9033 -159.695 3.62863 -159.694 -20.2439 199.984 3.62798 199.982 -43.3991 GPRESSURE: 8282000 -53.3071 -123.124 -3.1325 -75.5792 -8.00701 97.3823 73.1401 294.208 -14.0965 PRESSAVG: 8282000 -18.1663 16.0774 5.00258 16.0775 -0.992639 -10.5148 5.00256 -10.5148 20.19 GPRESSAVG: 8282000 -18.1404 16.3889 4.75289 16.1821 -1.00223 -10.4479 5.27664 -10.3969 20.4908 TIMING: 8282000 CPU: 21794.2, 0.0025593/step Wall: 21794.2, 0.0025593/step, 1.22136 hours remaining, 210.898438 MB of memory in use. ENERGY: 8282000 651.5389 1877.2692 1846.9981 97.2429 -212551.4318 18022.8703 0.0000 0.0000 34780.9891 -155274.5232 301.1017 -190055.5123 -155179.3240 300.3695 -54.1821 -25.1369 562408.3398 0.3437 0.4494 PRESSURE: 8283000 -320.336 -87.3351 90.97 -87.3351 -126.401 70.9368 90.9695 70.9362 -197.454 GPRESSURE: 8283000 -233.373 -80.9734 128.825 -51.3918 -145.886 11.2745 89.4841 172.09 -164.096 PRESSAVG: 8283000 -39.166 1.70054 -20.2981 1.70057 21.0217 -0.40257 -20.298 -0.40256 -1.87402 GPRESSAVG: 8283000 -39.0746 1.26222 -20.0174 1.6912 21.167 -0.744882 -20.4931 -0.502964 -1.99938 TIMING: 8283000 CPU: 21796.8, 0.00256464/step Wall: 21796.8, 0.00256464/step, 1.22319 hours remaining, 210.898438 MB of memory in use. ENERGY: 8283000 637.5272 1881.1263 1867.2657 96.0674 -212360.9677 17896.9293 0.0000 0.0000 34718.4055 -155263.6463 300.5599 -189982.0519 -155172.3772 300.8625 -214.7302 -181.1182 563994.0495 -6.6728 -6.6357 PRESSURE: 8284000 -233.37 122.824 -140.422 122.824 -210.465 82.6747 -140.422 82.6751 20.8285 GPRESSURE: 8284000 -254.171 166.213 -140.089 122.578 -118.733 51.9434 -113.971 84.8637 47.8444 PRESSAVG: 8284000 3.44227 16.0098 -25.7225 16.0098 0.508306 -12.4286 -25.7225 -12.4286 13.5623 GPRESSAVG: 8284000 3.34979 16.0667 -25.2292 16.1236 0.411701 -12.1214 -25.8716 -12.891 13.9325 TIMING: 8284000 CPU: 21799.3, 0.00256926/step Wall: 21799.3, 0.00256926/step, 1.22468 hours remaining, 210.898438 MB of memory in use. ENERGY: 8284000 645.2547 1941.2110 1855.5671 101.8017 -212536.3292 17952.7049 0.0000 0.0000 34936.5178 -155103.2721 302.4481 -190039.7899 -155006.0545 300.6023 -141.0021 -108.3530 562822.7355 5.8376 5.8980 LDB: ============= START OF LOAD BALANCING ============== 21803.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21803.4 LDB: =============== DONE WITH MIGRATION ================ 21803.4 LDB: ============= START OF LOAD BALANCING ============== 21803.6 LDB: Largest compute 5796 load 0.024525 is 20.5% of average load 0.119868 LDB: Average compute 0.001364 is 1.1% of average load 0.119868 LDB: TIME 21803.6 LOAD: AVG 0.119868 MAX 0.162267 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 21803.6 LOAD: AVG 0.119868 MAX 0.162267 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 21803.6 LOAD: AVG 0.119868 MAX 0.162267 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21803.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21803.6 PRESSURE: 8285000 13.8821 -117.2 -124.804 -117.2 -52.8363 -153.679 -124.804 -153.68 21.0888 GPRESSURE: 8285000 111.873 -133.114 -82.5379 -110.923 -60.3436 -162.674 -36.5071 -79.5099 23.6124 PRESSAVG: 8285000 -18.6523 -35.2355 -20.1784 -35.2356 -18.3741 -17.0738 -20.1784 -17.0738 19.3038 GPRESSAVG: 8285000 -18.5389 -35.0302 -20.2809 -35.0466 -18.5044 -17.0776 -19.6975 -16.7728 19.1915 TIMING: 8285000 CPU: 21801.9, 0.00258255/step Wall: 21801.9, 0.00258255/step, 1.2303 hours remaining, 210.937500 MB of memory in use. ENERGY: 8285000 625.6989 1893.0839 1850.0049 103.0111 -212802.1680 18224.4324 0.0000 0.0000 34538.4861 -155567.4505 299.0023 -190105.9367 -155474.8743 300.2944 -5.9551 25.0471 562561.4609 -5.9075 -5.9506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8285000 WRITING COORDINATES TO RESTART FILE AT STEP 8285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8286000 -68.9138 -40.9507 77.7947 -40.9503 -255.502 -126.747 77.7946 -126.748 -210.35 GPRESSURE: 8286000 -65.7228 -48.0974 -48.9246 -41.6432 -212.882 -77.5259 130.356 -111.296 -151.061 PRESSAVG: 8286000 -6.00724 -9.89806 -21.4583 -9.89806 0.453135 -10.0197 -21.4583 -10.0197 0.851439 GPRESSAVG: 8286000 -5.95826 -9.76918 -21.4917 -10.3946 0.747543 -10.357 -21.7356 -9.36987 0.580455 TIMING: 8286000 CPU: 21804.5, 0.00258664/step Wall: 21804.5, 0.00258664/step, 1.23153 hours remaining, 211.007812 MB of memory in use. ENERGY: 8286000 624.1524 1906.6465 1876.8919 111.8247 -212511.1191 17925.2051 0.0000 0.0000 34273.9014 -155792.4972 296.7118 -190066.3986 -155698.8261 299.5193 -178.2553 -143.2218 561357.3096 -1.5676 -1.5434 PRESSURE: 8287000 199.242 -113.38 18.9261 -113.38 44.333 80.8432 18.9257 80.8431 224.579 GPRESSURE: 8287000 205.55 -76.6972 35.7032 -76.0126 102.587 172.643 43.4419 82.2377 257.926 PRESSAVG: 8287000 7.97329 17.4686 5.39041 17.4686 26.7408 25.3243 5.39038 25.3243 -29.2795 GPRESSAVG: 8287000 7.80166 17.6206 5.65804 18.0004 26.3272 25.6973 5.54981 24.9388 -28.8038 TIMING: 8287000 CPU: 21807.1, 0.00256635/step Wall: 21807.1, 0.00256634/step, 1.22115 hours remaining, 211.007812 MB of memory in use. ENERGY: 8287000 663.6765 1916.4652 1840.3481 112.5934 -213259.4100 18549.7189 0.0000 0.0000 34551.8497 -155624.7583 299.1180 -190176.6080 -155527.0498 299.6337 156.0512 188.6875 563648.6829 1.8115 1.7750 PRESSURE: 8288000 -58.7315 -109.566 160.886 -109.567 -90.7938 188.622 160.886 188.623 -104.411 GPRESSURE: 8288000 7.81159 -82.3528 201.455 -37.5389 -62.6503 204.449 155.587 254.552 -86.3763 PRESSAVG: 8288000 1.2797 17.7041 -11.5614 17.7041 8.99065 9.6232 -11.5614 9.62323 -6.50748 GPRESSAVG: 8288000 1.12389 17.6887 -11.9758 17.1608 8.86299 9.5765 -11.5501 9.53599 -6.35729 TIMING: 8288000 CPU: 21809.6, 0.0025659/step Wall: 21809.6, 0.0025659/step, 1.22023 hours remaining, 211.007812 MB of memory in use. ENERGY: 8288000 628.2722 1931.1575 1857.2783 105.6889 -212994.8709 17999.1971 0.0000 0.0000 34602.6096 -155870.6672 299.5575 -190473.2769 -155776.2623 299.5612 -84.6453 -47.0717 563401.8663 1.2543 1.2099 LDB: ============= START OF LOAD BALANCING ============== 21813.7 LDB: ============== END OF LOAD BALANCING =============== 21813.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21813.7 LDB: ============= START OF LOAD BALANCING ============== 21813.9 LDB: Largest compute 5796 load 0.024570 is 20.5% of average load 0.119801 LDB: Average compute 0.001356 is 1.1% of average load 0.119801 LDB: TIME 21813.9 LOAD: AVG 0.119801 MAX 0.160876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.988 MB LDB: TIME 21813.9 LOAD: AVG 0.119801 MAX 0.160876 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: TIME 21813.9 LOAD: AVG 0.119801 MAX 0.160876 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21813.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21813.9 PRESSURE: 8289000 274.213 78.9156 73.6681 78.9151 -126.016 29.89 73.6679 29.8895 -108.388 GPRESSURE: 8289000 268.013 138.414 12.3342 68.686 -28.4463 95.2919 62.9263 -8.17374 -97.6036 PRESSAVG: 8289000 51.952 -19.1914 -18.3543 -19.1914 -32.1944 -16.7949 -18.3543 -16.7949 -0.951175 GPRESSAVG: 8289000 52.1226 -19.6355 -17.9869 -18.8011 -31.8786 -17.1229 -18.3494 -16.9867 -1.21567 TIMING: 8289000 CPU: 21812.2, 0.00258202/step Wall: 21812.2, 0.00258202/step, 1.22718 hours remaining, 212.628906 MB of memory in use. ENERGY: 8289000 642.5724 1954.9729 1844.7166 110.2572 -213279.3467 18299.4823 0.0000 0.0000 34823.8634 -155603.4819 301.4729 -190427.3453 -155507.3600 299.1277 13.2696 47.3211 561676.8592 6.2688 6.3427 PRESSURE: 8290000 -159.04 -42.4752 27.857 -42.4741 64.1501 25.1475 27.8569 25.147 -125.446 GPRESSURE: 8290000 -91.9975 -72.733 -0.0159438 -29.9753 89.2959 3.4014 27.9693 -10.6144 -114.614 PRESSAVG: 8290000 7.13043 0.475078 -28.4284 0.475104 -2.84177 12.4807 -28.4284 12.4807 -7.51744 GPRESSAVG: 8290000 7.02523 0.483547 -28.5016 0.555746 -2.82934 12.3596 -28.828 12.4399 -7.34127 TIMING: 8290000 CPU: 21814.8, 0.00256325/step Wall: 21814.8, 0.00256325/step, 1.21754 hours remaining, 212.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8290000 661.6830 1849.6087 1838.7169 102.9934 -212799.9166 18200.8191 0.0000 0.0000 34778.5955 -155367.5000 301.0810 -190146.0955 -155281.8961 300.3812 -73.4451 -39.1052 564278.6665 -1.0763 -1.0485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8290000 WRITING COORDINATES TO RESTART FILE AT STEP 8290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8291000 154.046 -12.9741 -23.9402 -12.9741 -26.7251 1.70275 -23.9406 1.70207 -79.4005 GPRESSURE: 8291000 154.827 -48.0441 49.3637 -122.469 21.0355 -3.32441 10.2142 12.0393 -15.1151 PRESSAVG: 8291000 -3.70801 -4.43093 -47.9292 -4.43093 12.044 -7.82552 -47.9292 -7.82556 -24.436 GPRESSAVG: 8291000 -3.61319 -4.23367 -48.0372 -4.9831 11.9417 -7.45263 -47.9076 -8.14466 -24.7029 TIMING: 8291000 CPU: 21817.4, 0.00261009/step Wall: 21817.4, 0.00261009/step, 1.23907 hours remaining, 212.832031 MB of memory in use. ENERGY: 8291000 664.0321 1871.6389 1853.8080 111.3431 -212636.3444 18158.8006 0.0000 0.0000 34337.2319 -155639.4899 297.2601 -189976.7218 -155545.2727 299.7185 15.9735 53.5824 562306.7881 -5.3667 -5.4581 PRESSURE: 8292000 184.766 -78.0261 41.7427 -78.0268 22.5487 64.21 41.742 64.2098 -71.4801 GPRESSURE: 8292000 253.957 -81.4348 35.265 -101.082 76.3387 22.0299 86.6885 59.4711 -90.2966 PRESSAVG: 8292000 26.8487 9.46238 -8.67702 9.46238 -8.86756 -8.31378 -8.67702 -8.31381 -5.73621 GPRESSAVG: 8292000 26.717 9.88009 -8.60107 9.63716 -8.99545 -8.4589 -8.13923 -8.06292 -5.62561 TIMING: 8292000 CPU: 21820, 0.00255955/step Wall: 21820, 0.00255955/step, 1.21436 hours remaining, 212.832031 MB of memory in use. ENERGY: 8292000 641.4061 1907.0165 1834.2457 99.5770 -212791.6995 18209.7659 0.0000 0.0000 34444.6935 -155654.9948 298.1904 -190099.6882 -155559.4574 299.0584 45.2782 79.9998 561037.1085 4.0816 4.0320 LDB: ============= START OF LOAD BALANCING ============== 21824 LDB: ============== END OF LOAD BALANCING =============== 21824 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21824 LDB: ============= START OF LOAD BALANCING ============== 21824.2 LDB: Largest compute 5796 load 0.023422 is 19.5% of average load 0.119829 LDB: Average compute 0.001359 is 1.1% of average load 0.119829 LDB: TIME 21824.2 LOAD: AVG 0.119829 MAX 0.161706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 21824.2 LOAD: AVG 0.119829 MAX 0.161706 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 21824.2 LOAD: AVG 0.119829 MAX 0.161706 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 21824.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21824.2 PRESSURE: 8293000 -79.8045 -117.081 -176.75 -117.081 18.8301 -195.351 -176.75 -195.351 -264.777 GPRESSURE: 8293000 -52.5068 -144.916 -165.219 10.176 26.5262 -228.383 -159.432 -159.717 -198.5 PRESSAVG: 8293000 52.9315 -17.7348 -6.23296 -17.7348 -32.6236 3.09551 -6.23292 3.09551 -1.5152 GPRESSAVG: 8293000 52.7748 -18.1565 -6.63588 -17.933 -32.5973 3.53955 -6.01706 3.13424 -1.38306 TIMING: 8293000 CPU: 21822.5, 0.00257338/step Wall: 21822.5, 0.00257338/step, 1.22021 hours remaining, 209.554688 MB of memory in use. ENERGY: 8293000 625.1708 1882.0295 1866.6870 111.2385 -212390.7223 17871.2516 0.0000 0.0000 34489.3740 -155544.9709 298.5772 -190034.3449 -155449.5409 299.9608 -108.5839 -74.8269 563317.7434 6.2643 6.2648 PRESSURE: 8294000 -125.913 -59.3604 64.6838 -59.3596 -235.869 103.326 64.6839 103.326 63.67 GPRESSURE: 8294000 -39.5939 -13.041 46.3303 -16.8906 -177.024 162.116 159.553 84.5467 32.3326 PRESSAVG: 8294000 20.6095 20.8686 -10.3317 20.8686 24.9076 -20.0821 -10.3317 -20.0821 -33.8234 GPRESSAVG: 8294000 20.5417 20.7169 -10.4018 21.2056 25.0277 -20.288 -10.2235 -20.1333 -33.6529 TIMING: 8294000 CPU: 21825.1, 0.00258012/step Wall: 21825.1, 0.00258012/step, 1.22269 hours remaining, 209.554688 MB of memory in use. ENERGY: 8294000 609.9071 1844.6342 1827.2251 114.0215 -212931.7958 18080.1739 0.0000 0.0000 34716.7748 -155739.0591 300.5458 -190455.8339 -155645.7777 299.4385 -99.3706 -61.4286 563940.4865 3.8979 3.9722 PRESSURE: 8295000 129.336 142.886 9.79167 142.886 -2.26182 153.533 9.79199 153.532 -122.118 GPRESSURE: 8295000 162.975 86.2513 45.3676 162.643 -1.21269 118.856 -77.8336 154.489 -49.488 PRESSAVG: 8295000 -2.10274 0.527972 24.5094 0.528035 -2.06998 -12.0386 24.5095 -12.0386 21.1926 GPRESSAVG: 8295000 -2.00177 0.483699 25.3026 0.150468 -1.98839 -12.2188 23.7572 -11.8603 21.2803 TIMING: 8295000 CPU: 21827.7, 0.00256151/step Wall: 21827.7, 0.00256151/step, 1.21316 hours remaining, 209.554688 MB of memory in use. ENERGY: 8295000 640.4671 1865.1275 1818.0988 107.7656 -212964.2427 18288.2216 0.0000 0.0000 34640.4128 -155604.1493 299.8847 -190244.5622 -155514.1853 298.8679 1.6520 37.4247 562345.3609 5.6733 5.7634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8295000 WRITING COORDINATES TO RESTART FILE AT STEP 8295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8296000 -100.385 113.346 -114.405 113.346 35.6406 -35.2127 -114.405 -35.2126 -200.175 GPRESSURE: 8296000 -43.5212 122.563 -94.1689 83.716 55.1091 17.6985 -110.262 -89.4957 -179.22 PRESSAVG: 8296000 -1.48859 6.03444 -17.5793 6.03436 0.453911 9.62654 -17.5793 9.62659 -14.761 GPRESSAVG: 8296000 -1.59371 5.76826 -18.3421 6.51489 0.410535 9.87647 -17.3327 9.69197 -14.7177 TIMING: 8296000 CPU: 21830.3, 0.00259824/step Wall: 21830.3, 0.00259824/step, 1.22984 hours remaining, 209.554688 MB of memory in use. ENERGY: 8296000 655.1809 1851.8901 1821.3595 111.0356 -212422.2951 17952.9891 0.0000 0.0000 34486.8491 -155542.9907 298.5553 -190029.8399 -155448.1733 299.6816 -88.3068 -55.8773 563350.2688 -5.2652 -5.3003 LDB: ============= START OF LOAD BALANCING ============== 21834.3 LDB: ============== END OF LOAD BALANCING =============== 21834.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21834.3 LDB: ============= START OF LOAD BALANCING ============== 21834.6 LDB: Largest compute 5796 load 0.024545 is 20.5% of average load 0.119833 LDB: Average compute 0.001357 is 1.1% of average load 0.119833 LDB: TIME 21834.6 LOAD: AVG 0.119833 MAX 0.163863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 21834.6 LOAD: AVG 0.119833 MAX 0.163863 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.168 MB LDB: TIME 21834.6 LOAD: AVG 0.119833 MAX 0.163863 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21834.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21834.6 PRESSURE: 8297000 -75.3254 -97.2623 53.7536 -97.2608 171.362 -15.7579 53.7532 -15.7571 -245.746 GPRESSURE: 8297000 -37.3133 -145.799 78.1438 -100.677 207.348 1.70096 94.4517 -42.5523 -218.024 PRESSAVG: 8297000 2.93378 4.6233 12.9134 4.62331 -1.94933 1.23292 12.9134 1.23293 -18.9492 GPRESSAVG: 8297000 2.9366 4.66389 13.029 4.26236 -1.85451 1.18963 12.6534 0.889038 -19.0774 TIMING: 8297000 CPU: 21832.9, 0.00257881/step Wall: 21832.9, 0.00257881/step, 1.21992 hours remaining, 210.835938 MB of memory in use. ENERGY: 8297000 646.6392 1900.6778 1811.9718 101.9050 -212431.7018 18100.8339 0.0000 0.0000 34431.1820 -155438.4921 298.0734 -189869.6741 -155351.2235 299.4515 -49.9031 -15.9962 561838.4116 -5.9883 -5.9984 PRESSURE: 8298000 -293.075 -35.9081 -58.1459 -35.9075 -105.179 53.8923 -58.1471 53.8927 -229.738 GPRESSURE: 8298000 -211.613 -14.0636 -20.1293 -67.1464 -149.597 64.5764 -148.153 72.1894 -174.25 PRESSAVG: 8298000 13.5524 -20.7614 0.85086 -20.7614 -14.0751 -27.8399 0.850866 -27.8399 11.6123 GPRESSAVG: 8298000 13.5849 -21.176 0.855772 -20.9801 -14.4462 -27.7845 0.553813 -27.7712 11.952 TIMING: 8298000 CPU: 21835.4, 0.00256591/step Wall: 21835.4, 0.00256591/step, 1.2131 hours remaining, 210.906250 MB of memory in use. ENERGY: 8298000 690.2445 1899.3740 1830.9238 104.7551 -212408.5208 17771.9570 0.0000 0.0000 34676.5493 -155434.7170 300.1976 -190111.2663 -155344.3397 299.9832 -209.3308 -178.4866 563778.2215 3.6965 3.6969 PRESSURE: 8299000 -56.63 220.044 78.5249 220.044 15.0883 214.889 78.526 214.888 -166.602 GPRESSURE: 8299000 -39.2678 124.181 49.038 247.03 31.0383 108.469 88.0776 179.639 -108.922 PRESSAVG: 8299000 0.0283187 -11.376 4.5039 -11.376 3.38308 -1.3347 4.50387 -1.33472 -5.75415 GPRESSAVG: 8299000 0.0847051 -11.3173 4.50441 -11.1767 3.43604 -1.96194 4.87293 -1.28491 -5.93956 TIMING: 8299000 CPU: 21838, 0.0025962/step Wall: 21838, 0.0025962/step, 1.22671 hours remaining, 210.906250 MB of memory in use. ENERGY: 8299000 655.4883 1921.5849 1806.6633 115.4781 -212601.7653 17920.7622 0.0000 0.0000 34561.8754 -155619.9130 299.2048 -190181.7885 -155523.5882 299.7258 -69.3812 -39.0506 561617.5172 -0.7809 -0.8063 PRESSURE: 8300000 -103.009 122.068 -56.946 122.069 157.31 -10.7064 -56.9457 -10.7051 -196.267 GPRESSURE: 8300000 -97.2497 84.0413 -75.3794 123.207 236.414 64.4658 -82.5097 -68.9665 -174.225 PRESSAVG: 8300000 -7.10946 26.8976 27.9719 26.8976 22.3901 30.692 27.9719 30.692 12.9772 GPRESSAVG: 8300000 -7.07103 27.205 28.1025 26.7519 22.2352 31.2836 27.9448 30.9778 12.9791 TIMING: 8300000 CPU: 21840.6, 0.00257173/step Wall: 21840.6, 0.00257173/step, 1.21443 hours remaining, 210.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8300000 659.8552 1877.3272 1843.7229 102.1690 -213168.2525 18150.7696 0.0000 0.0000 34628.1324 -155906.2763 299.7784 -190534.4087 -155813.5452 299.0156 -47.3217 -11.6867 561369.4806 9.4193 9.3811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8300000 WRITING COORDINATES TO RESTART FILE AT STEP 8300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21844.6 LDB: ============== END OF LOAD BALANCING =============== 21844.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21844.6 LDB: ============= START OF LOAD BALANCING ============== 21844.9 LDB: Largest compute 5796 load 0.026605 is 22.2% of average load 0.119794 LDB: Average compute 0.001364 is 1.1% of average load 0.119794 LDB: TIME 21844.9 LOAD: AVG 0.119794 MAX 0.162886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 21844.9 LOAD: AVG 0.119794 MAX 0.162886 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.012 MB LDB: TIME 21844.9 LOAD: AVG 0.119794 MAX 0.162886 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.012 MB LDB: ============== END OF LOAD BALANCING =============== 21844.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21844.9 PRESSURE: 8301000 -113.53 116.408 -5.5221 116.409 73.2188 39.5936 -5.5209 39.5933 -93.2611 GPRESSURE: 8301000 -79.6645 175.738 3.89466 -12.7518 66.3264 20.3971 63.4247 85.7715 -12.4663 PRESSAVG: 8301000 30.5871 19.1846 -13.4701 19.1846 11.3549 22.1963 -13.4702 22.1963 -13.4242 GPRESSAVG: 8301000 30.6276 19.051 -13.554 18.9166 11.4255 22.3996 -13.2513 21.7635 -13.3695 TIMING: 8301000 CPU: 21843.2, 0.0025992/step Wall: 21843.2, 0.0025992/step, 1.22668 hours remaining, 211.382812 MB of memory in use. ENERGY: 8301000 626.9995 1944.3032 1838.9760 112.4984 -212764.1259 17955.0844 0.0000 0.0000 34763.3630 -155522.9016 300.9491 -190286.2646 -155425.4516 299.3366 -44.5242 -8.6015 561560.7731 9.5059 9.5612 PRESSURE: 8302000 -86.4725 76.1831 91.4287 76.1828 227.3 -10.7945 91.4283 -10.7942 -137.976 GPRESSURE: 8302000 -66.8222 -72.2716 81.1812 140.011 248.609 101.302 95.2921 -111.812 -102.364 PRESSAVG: 8302000 -9.84861 -7.05132 29.2024 -7.05132 25.158 33.9401 29.2024 33.9401 -19.4913 GPRESSAVG: 8302000 -10.1009 -7.01929 28.8608 -7.01406 25.1028 33.9976 29.4321 33.9967 -19.5902 TIMING: 8302000 CPU: 21845.8, 0.0025695/step Wall: 21845.8, 0.0025695/step, 1.21195 hours remaining, 211.843750 MB of memory in use. ENERGY: 8302000 649.8453 1946.4302 1837.1080 108.6224 -212402.3984 18024.0848 0.0000 0.0000 34557.6885 -155278.6193 299.1686 -189836.3077 -155191.5563 300.1662 0.9505 26.4742 562743.0639 -1.3940 -1.5294 PRESSURE: 8303000 -293.245 -201.634 -194.936 -201.633 55.2236 -22.331 -194.936 -22.3317 -124.443 GPRESSURE: 8303000 -288.799 -161.087 -268.981 -189.472 75.6452 -102.303 -121.046 -45.2095 -43.366 PRESSAVG: 8303000 33.9448 -8.69672 9.32354 -8.69672 -19.9807 51.312 9.32354 51.312 -14.2412 GPRESSAVG: 8303000 34.1197 -8.39428 8.97623 -9.02026 -20.3136 51.3674 9.38759 51.1671 -13.9774 TIMING: 8303000 CPU: 21848.3, 0.00256402/step Wall: 21848.3, 0.00256402/step, 1.20865 hours remaining, 211.843750 MB of memory in use. ENERGY: 8303000 664.0495 1873.4321 1870.8571 116.6425 -212808.5348 18137.1005 0.0000 0.0000 34773.2210 -155373.2322 301.0344 -190146.4532 -155276.9188 300.5561 -120.8216 -85.5066 562129.3155 -0.0924 -0.0571 PRESSURE: 8304000 -308.968 -14.1746 37.6125 -14.1749 -77.3031 -168.243 37.6118 -168.243 25.5017 GPRESSURE: 8304000 -180.593 76.2058 34.0554 -13.401 -54.9495 -121.088 -17.0294 -251.09 -15.8641 PRESSAVG: 8304000 -8.43622 -0.789494 16.7459 -0.789482 19.1655 -5.40758 16.746 -5.40761 -8.3677 GPRESSAVG: 8304000 -8.53497 -1.5516 16.3734 0.07569 19.2339 -5.43244 16.2505 -5.58347 -8.42591 TIMING: 8304000 CPU: 21850.9, 0.00257323/step Wall: 21850.9, 0.00257323/step, 1.21228 hours remaining, 211.843750 MB of memory in use. ENERGY: 8304000 645.9551 1884.3855 1847.5024 95.4244 -212383.8227 17822.3390 0.0000 0.0000 34906.0223 -155182.1940 302.1841 -190088.2163 -155084.1703 301.1153 -120.2566 -83.8023 562026.5428 0.7872 0.7577 LDB: ============= START OF LOAD BALANCING ============== 21854.9 LDB: ============== END OF LOAD BALANCING =============== 21854.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21854.9 LDB: ============= START OF LOAD BALANCING ============== 21855.2 LDB: Largest compute 5796 load 0.024996 is 20.9% of average load 0.119817 LDB: Average compute 0.001361 is 1.1% of average load 0.119817 LDB: TIME 21855.2 LOAD: AVG 0.119817 MAX 0.162586 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 21855.2 LOAD: AVG 0.119817 MAX 0.162586 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: TIME 21855.2 LOAD: AVG 0.119817 MAX 0.162586 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21855.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21855.2 PRESSURE: 8305000 -58.8518 -65.8353 40.7974 -65.8362 -295.226 25.2632 40.7963 25.2627 -284.269 GPRESSURE: 8305000 -12.8241 -68.7646 51.7298 -93.4956 -251.317 38.2685 21.6774 28.4304 -274.378 PRESSAVG: 8305000 -5.55824 -13.2378 29.9109 -13.2378 13.4294 -15.0583 29.9109 -15.0584 -6.05965 GPRESSAVG: 8305000 -5.65503 -13.0473 29.8699 -13.7465 13.3577 -15.2972 30.4305 -15.2145 -5.80056 TIMING: 8305000 CPU: 21853.5, 0.00257892/step Wall: 21853.5, 0.00257892/step, 1.21424 hours remaining, 211.082031 MB of memory in use. ENERGY: 8305000 681.4727 1940.7284 1811.1973 121.3912 -212420.7070 17882.9001 0.0000 0.0000 34514.0894 -155468.9279 298.7911 -189983.0172 -155380.4712 300.4146 -212.7824 -179.5061 563773.6668 0.6038 0.6341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8305000 WRITING COORDINATES TO RESTART FILE AT STEP 8305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8306000 173.225 -65.493 55.9049 -65.4927 271.518 -153.316 55.9039 -153.316 -24.4817 GPRESSURE: 8306000 223.519 -72.4301 88.6209 -42.4579 266.72 -142.014 15.2667 -146.026 35.7372 PRESSAVG: 8306000 -2.61937 31.12 0.428005 31.1199 -13.2666 -31.0754 0.427975 -31.0754 2.62719 GPRESSAVG: 8306000 -2.23577 31.2018 0.588689 31.876 -13.1321 -31.1748 0.102226 -30.966 2.41946 TIMING: 8306000 CPU: 21856.1, 0.00265823/step Wall: 21856.1, 0.00265823/step, 1.25084 hours remaining, 211.082031 MB of memory in use. ENERGY: 8306000 620.1407 1951.5823 1803.5680 105.5297 -212909.5209 18249.6885 0.0000 0.0000 34672.6198 -155506.3918 300.1635 -190179.0117 -155414.9350 300.1159 140.0873 175.3254 561382.1797 -4.4196 -4.3161 PRESSURE: 8307000 -28.6393 91.0394 -108.181 91.0397 -283.987 46.5639 -108.18 46.563 -28.7968 GPRESSURE: 8307000 -0.25478 55.0833 -169.444 33.2368 -219.532 -6.45169 -74.4408 51.1578 -11.9279 PRESSAVG: 8307000 15.5421 9.25351 -10.6395 9.25351 10.9755 -8.84986 -10.6395 -8.84986 -32.8192 GPRESSAVG: 8307000 15.7577 9.12564 -10.5839 8.69668 10.7178 -8.82662 -11.0953 -8.7175 -32.7738 TIMING: 8307000 CPU: 21858.7, 0.0025712/step Wall: 21858.7, 0.0025712/step, 1.20918 hours remaining, 211.339844 MB of memory in use. ENERGY: 8307000 654.3828 1883.4826 1811.4082 107.7089 -212380.2747 17962.5488 0.0000 0.0000 34486.5854 -155474.1579 298.5530 -189960.7433 -155377.6528 299.6220 -113.8075 -77.2381 562700.7173 -2.1005 -2.0994 PRESSURE: 8308000 81.7118 -102.109 117.462 -102.11 101.984 -4.57292 117.462 -4.57233 104.201 GPRESSURE: 8308000 133.346 -85.4845 105.812 -95.943 140.685 39.1384 62.7441 -24.5909 120.213 PRESSAVG: 8308000 9.29903 17.3413 -5.25683 17.3412 -14.4621 21.4988 -5.25685 21.4989 5.10547 GPRESSAVG: 8308000 9.18139 17.054 -5.23861 17.4963 -14.0495 21.8015 -5.14666 21.598 4.81603 TIMING: 8308000 CPU: 21861.3, 0.00257119/step Wall: 21861.3, 0.00257119/step, 1.20846 hours remaining, 211.339844 MB of memory in use. ENERGY: 8308000 617.1885 1925.4708 1832.5106 106.6893 -213386.2450 18304.3626 0.0000 0.0000 34590.0489 -156009.9744 299.4487 -190600.0233 -155913.8476 298.7504 95.9657 131.4150 558950.4433 -0.0192 -0.0174 LDB: ============= START OF LOAD BALANCING ============== 21865.3 LDB: ============== END OF LOAD BALANCING =============== 21865.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21865.3 LDB: ============= START OF LOAD BALANCING ============== 21865.6 LDB: Largest compute 5796 load 0.026065 is 21.8% of average load 0.119806 LDB: Average compute 0.001362 is 1.1% of average load 0.119806 LDB: TIME 21865.6 LOAD: AVG 0.119806 MAX 0.162934 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 21865.6 LOAD: AVG 0.119806 MAX 0.162934 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 21865.6 LOAD: AVG 0.119806 MAX 0.162934 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: ============== END OF LOAD BALANCING =============== 21865.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21865.6 PRESSURE: 8309000 109.492 -195.049 -100.917 -195.049 -5.26956 -69.3333 -100.916 -69.3327 -39.4577 GPRESSURE: 8309000 161.248 -94.5772 -88.1924 -336.305 -3.54623 -48.3391 -21.1531 -21.9438 4.08498 PRESSAVG: 8309000 -16.4082 9.81876 10.698 9.81878 35.9271 36.6568 10.6981 36.6568 -9.88166 GPRESSAVG: 8309000 -16.1055 10.2017 10.8536 9.20839 35.6232 36.665 10.6812 36.1737 -9.90124 TIMING: 8309000 CPU: 21863.9, 0.00258091/step Wall: 21863.9, 0.00258091/step, 1.21231 hours remaining, 210.816406 MB of memory in use. ENERGY: 8309000 644.9338 1827.5877 1815.3701 109.3747 -213089.2111 18255.2776 0.0000 0.0000 34480.8355 -155955.8319 298.5032 -190436.6674 -155861.6367 299.3502 21.5882 53.9288 560861.2487 3.2124 3.2055 PRESSURE: 8310000 -154.389 -188.162 -92.3444 -188.161 -26.7928 -90.3599 -92.3454 -90.3591 -124.605 GPRESSURE: 8310000 -171.668 -230.32 -201.931 -116.505 -30.089 -94.0005 22.7496 -70.8997 -14.3866 PRESSAVG: 8310000 1.91984 -31.9204 6.50705 -31.9204 15.223 -29.9535 6.50702 -29.9535 8.08015 GPRESSAVG: 8310000 1.84243 -31.9577 6.20987 -31.6074 15.3825 -30.5559 6.9888 -29.534 8.1989 TIMING: 8310000 CPU: 21866.4, 0.00257042/step Wall: 21866.4, 0.00257042/step, 1.20667 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8310000 624.3765 1846.6471 1831.5370 99.6009 -212649.7507 17902.7218 0.0000 0.0000 34642.9891 -155701.8784 299.9070 -190344.8675 -155605.4932 298.4510 -101.9291 -72.0479 561456.2958 8.4077 8.4746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8310000 WRITING COORDINATES TO RESTART FILE AT STEP 8310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8311000 -233.518 -103.929 19.1771 -103.928 -133.971 -95.4956 19.1765 -95.4956 -206.712 GPRESSURE: 8311000 -216.949 -98.0836 103.001 -122.284 -76.6727 -136.956 10.1894 -134.883 -177.967 PRESSAVG: 8311000 9.23611 -24.3092 5.45499 -24.3092 -18.1662 -8.01585 5.45498 -8.01584 11.8146 GPRESSAVG: 8311000 9.03315 -24.7203 5.38471 -24.0424 -18.1069 -7.82668 5.16036 -7.77838 11.758 TIMING: 8311000 CPU: 21869.1, 0.00264189/step Wall: 21869.1, 0.00264189/step, 1.23948 hours remaining, 210.816406 MB of memory in use. ENERGY: 8311000 605.2964 1910.4846 1826.6408 112.2775 -212576.6762 17868.4415 0.0000 0.0000 34522.6075 -155730.9279 298.8649 -190253.5354 -155641.2533 299.5009 -191.4004 -157.1962 561767.6269 0.9615 0.8948 PRESSURE: 8312000 -124.418 -124.286 -10.1711 -124.285 173.589 129.523 -10.1722 129.524 88.8131 GPRESSURE: 8312000 -164.653 -156.15 -22.3058 -160.514 227.347 135.575 9.90662 49.0865 173.64 PRESSAVG: 8312000 -38.4363 -2.91323 -13.6232 -2.91321 3.68647 -1.6496 -13.6232 -1.64961 45.5775 GPRESSAVG: 8312000 -38.2487 -2.67958 -13.1031 -3.32054 4.01556 -2.0284 -13.6971 -1.71714 45.3293 TIMING: 8312000 CPU: 21871.6, 0.00256915/step Wall: 21871.6, 0.00256915/step, 1.20464 hours remaining, 210.816406 MB of memory in use. ENERGY: 8312000 642.0165 1870.6476 1818.4041 98.2631 -212927.7350 18081.7772 0.0000 0.0000 34606.0509 -155810.5755 299.5872 -190416.6264 -155714.6627 298.8231 45.9950 78.7780 563020.5887 3.6092 3.6987 LDB: ============= START OF LOAD BALANCING ============== 21875.7 LDB: ============== END OF LOAD BALANCING =============== 21875.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21875.7 LDB: ============= START OF LOAD BALANCING ============== 21875.9 LDB: Largest compute 5796 load 0.026829 is 22.4% of average load 0.119811 LDB: Average compute 0.001363 is 1.1% of average load 0.119811 LDB: TIME 21875.9 LOAD: AVG 0.119811 MAX 0.161494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.121 MB LDB: TIME 21875.9 LOAD: AVG 0.119811 MAX 0.161494 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: TIME 21875.9 LOAD: AVG 0.119811 MAX 0.161494 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21875.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21875.9 PRESSURE: 8313000 244.969 99.4645 52.8924 99.4636 -142.617 119.325 52.8925 119.326 196.74 GPRESSURE: 8313000 257.804 200.711 103.228 51.9184 -86.3048 120.805 71.9873 106.95 226.426 PRESSAVG: 8313000 4.55588 -1.42023 14.844 -1.42022 -32.171 23.3542 14.844 23.3542 38.4717 GPRESSAVG: 8313000 4.61525 -1.53401 15.0649 -1.53326 -32.3503 23.3725 14.464 23.4489 38.4915 TIMING: 8313000 CPU: 21874.2, 0.00257669/step Wall: 21874.2, 0.00257669/step, 1.20747 hours remaining, 210.835938 MB of memory in use. ENERGY: 8313000 627.4809 1946.2976 1813.3501 93.6205 -213036.2236 18268.0546 0.0000 0.0000 34474.5979 -155812.8221 298.4492 -190287.4199 -155723.4682 298.8778 99.6974 132.6418 561353.7740 3.6189 3.5855 PRESSURE: 8314000 230.782 69.652 -17.6721 69.6524 -79.0828 6.86116 -17.6727 6.86125 14.7369 GPRESSURE: 8314000 316.642 143.854 -52.1401 30.0274 -61.3544 -57.5396 -46.5901 18.1576 16.8414 PRESSAVG: 8314000 6.38109 33.2905 -11.5335 33.2905 34.0707 -11.1787 -11.5336 -11.1787 -18.9272 GPRESSAVG: 8314000 6.24988 32.6464 -11.7196 33.4546 34.0382 -11.4661 -10.972 -11.4293 -18.818 TIMING: 8314000 CPU: 21876.8, 0.0025686/step Wall: 21876.8, 0.0025686/step, 1.20296 hours remaining, 210.835938 MB of memory in use. ENERGY: 8314000 655.7812 1935.4373 1839.4731 112.7475 -212354.6964 18099.5022 0.0000 0.0000 34625.5540 -155086.2010 299.7561 -189711.7550 -154987.1935 300.0691 55.4787 90.7097 563598.5002 7.1749 7.1567 PRESSURE: 8315000 -62.7135 130.734 116.373 130.733 -89.4962 -10.2806 116.372 -10.2803 -177.219 GPRESSURE: 8315000 -77.8371 121.972 86.1375 159.479 -15.0623 -46.3984 158.484 4.36581 -132.087 PRESSAVG: 8315000 27.5592 23.7341 -16.2392 23.7341 -16.5976 -6.38184 -16.2392 -6.38185 0.767043 GPRESSAVG: 8315000 27.7633 24.2596 -16.1446 23.4048 -16.4808 -6.15079 -16.3364 -6.32354 0.641095 TIMING: 8315000 CPU: 21879.4, 0.00257074/step Wall: 21879.4, 0.00257074/step, 1.20325 hours remaining, 210.835938 MB of memory in use. ENERGY: 8315000 645.8463 1965.6599 1827.2805 95.6159 -212772.7892 18185.8663 0.0000 0.0000 34789.2102 -155263.3101 301.1729 -190052.5202 -155167.8179 301.0841 -109.8095 -74.9955 563892.4258 3.9096 3.9745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8315000 WRITING COORDINATES TO RESTART FILE AT STEP 8315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8316000 -431.748 125.191 -31.1749 125.19 -135.926 20.9466 -31.1741 20.9465 -231.591 GPRESSURE: 8316000 -382.445 190.282 -0.980479 40.9872 -114.195 -0.822642 -44.0016 68.9594 -213.831 PRESSAVG: 8316000 8.78403 11.4178 5.51858 11.4178 36.1664 -11.6512 5.51857 -11.6511 -36.8912 GPRESSAVG: 8316000 8.74669 11.5079 5.38749 11.1815 35.97 -11.3319 5.26557 -11.9829 -36.4794 TIMING: 8316000 CPU: 21881.9, 0.00258989/step Wall: 21881.9, 0.00258989/step, 1.21149 hours remaining, 210.835938 MB of memory in use. ENERGY: 8316000 652.6157 1934.3122 1810.5130 112.5351 -212729.0446 17951.7991 0.0000 0.0000 34406.7120 -155860.5574 297.8615 -190267.2694 -155770.9447 299.6520 -266.4217 -236.8237 563684.1004 2.6864 2.7458 LDB: ============= START OF LOAD BALANCING ============== 21886 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21886 LDB: =============== DONE WITH MIGRATION ================ 21886 LDB: ============= START OF LOAD BALANCING ============== 21886.2 LDB: Largest compute 5796 load 0.027363 is 22.8% of average load 0.119791 LDB: Average compute 0.001359 is 1.1% of average load 0.119791 LDB: TIME 21886.2 LOAD: AVG 0.119791 MAX 0.161454 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 21886.2 LOAD: AVG 0.119791 MAX 0.161454 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: TIME 21886.2 LOAD: AVG 0.119791 MAX 0.161454 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: ============== END OF LOAD BALANCING =============== 21886.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21886.2 PRESSURE: 8317000 81.9728 -59.7113 58.5142 -59.7108 86.5632 64.4778 58.5145 64.4773 -122.403 GPRESSURE: 8317000 100.613 -104.989 38.7409 -21.1158 145.264 64.1921 29.1571 41.6026 -104.4 PRESSAVG: 8317000 -5.7377 12.6788 11.1651 12.6787 55.0847 18.3499 11.1651 18.3499 -54.4475 GPRESSAVG: 8317000 -5.75738 12.1556 11.3019 13.2002 55.3528 18.5191 11.1094 18.4735 -54.5875 TIMING: 8317000 CPU: 21884.5, 0.00258458/step Wall: 21884.5, 0.00258458/step, 1.20829 hours remaining, 211.089844 MB of memory in use. ENERGY: 8317000 623.9070 1878.8483 1833.3011 122.5408 -213005.5274 18199.1857 0.0000 0.0000 34581.1504 -155766.5940 299.3717 -190347.7444 -155677.7374 299.1239 15.3778 47.1589 563621.7903 -1.7002 -1.6640 PRESSURE: 8318000 -100.226 -158.705 175.98 -158.704 -110.086 13.8034 175.981 13.8044 222.334 GPRESSURE: 8318000 -74.5621 -183.672 138.03 -121.981 -69.8068 70.5494 118.87 20.3649 251.757 PRESSAVG: 8318000 -12.6116 16.3213 3.30895 16.3213 12.1238 -4.89529 3.30894 -4.89531 -17.2147 GPRESSAVG: 8318000 -12.2851 16.8488 3.2095 16.1251 11.9162 -4.80036 3.67811 -4.96224 -17.4001 TIMING: 8318000 CPU: 21887.1, 0.0025771/step Wall: 21887.1, 0.0025771/step, 1.20408 hours remaining, 211.347656 MB of memory in use. ENERGY: 8318000 635.5585 1898.8034 1828.3383 120.6519 -213035.1066 18125.3974 0.0000 0.0000 34830.5455 -155595.8118 301.5307 -190426.3573 -155495.8034 299.1495 4.0077 35.7962 563855.8620 -5.9008 -5.9230 PRESSURE: 8319000 82.3856 -211.216 -29.5142 -211.215 117.285 54.6068 -29.5147 54.6078 92.1152 GPRESSURE: 8319000 127.307 -144.284 -113.233 -207.04 140.06 -54.6101 47.859 157.368 138.112 PRESSAVG: 8319000 -3.2822 2.06072 2.09992 2.06069 -21.3612 7.89774 2.09988 7.8978 35.3879 GPRESSAVG: 8319000 -3.53514 1.16304 2.3529 2.71666 -21.3824 7.76743 2.59248 7.77375 35.5404 TIMING: 8319000 CPU: 21889.7, 0.00257703/step Wall: 21889.7, 0.00257703/step, 1.20333 hours remaining, 211.347656 MB of memory in use. ENERGY: 8319000 633.1702 1937.4239 1806.2832 99.3404 -213007.8597 18360.7417 0.0000 0.0000 34741.2174 -155429.6829 300.7574 -190170.9003 -155333.5517 300.0303 97.2618 135.1596 562141.4321 3.5815 3.5410 PRESSURE: 8320000 -150.811 38.5331 -56.2976 38.5323 -288.004 128.439 -56.2978 128.44 185.643 GPRESSURE: 8320000 -127.235 62.5358 -43.0252 82.7269 -258.418 130.89 -47.3115 128.461 223.751 PRESSAVG: 8320000 17.0081 28.6926 -6.22118 28.6926 -27.7444 6.50709 -6.22117 6.50702 18.8333 GPRESSAVG: 8320000 17.151 28.9346 -6.54722 28.4221 -27.8954 6.71417 -6.71735 6.99185 18.9203 TIMING: 8320000 CPU: 21892.3, 0.0025726/step Wall: 21892.3, 0.0025726/step, 1.20055 hours remaining, 211.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8320000 653.5618 1881.8124 1801.1016 105.3339 -212908.9502 18075.8561 0.0000 0.0000 34701.5408 -155689.7437 300.4139 -190391.2844 -155595.1011 300.1795 -84.3909 -53.9672 563098.9050 2.6990 2.7253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8320000 WRITING COORDINATES TO RESTART FILE AT STEP 8320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21896.7 LDB: ============== END OF LOAD BALANCING =============== 21896.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21896.7 LDB: ============= START OF LOAD BALANCING ============== 21897 LDB: Largest compute 5796 load 0.026811 is 22.4% of average load 0.119876 LDB: Average compute 0.001367 is 1.1% of average load 0.119876 LDB: TIME 21897 LOAD: AVG 0.119876 MAX 0.162189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.859 MB LDB: TIME 21897 LOAD: AVG 0.119876 MAX 0.162189 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: TIME 21897 LOAD: AVG 0.119876 MAX 0.162189 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21897 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21897 PRESSURE: 8321000 -8.59334 -31.7597 -34.4757 -31.7601 -128.456 -44.4101 -34.4758 -44.4102 76.894 GPRESSURE: 8321000 43.5505 -32.9994 -56.712 -26.375 -71.5691 -73.4586 -85.3652 -0.883914 57.9402 PRESSAVG: 8321000 -12.1128 -14.3182 -42.9768 -14.3182 5.93103 -26.4554 -42.9768 -26.4555 10.4031 GPRESSAVG: 8321000 -12.0323 -14.7945 -43.0443 -14.4015 6.14809 -26.4149 -43.0598 -26.8296 10.2158 TIMING: 8321000 CPU: 21895.3, 0.00301187/step Wall: 21895.3, 0.00301187/step, 1.4047 hours remaining, 211.921875 MB of memory in use. ENERGY: 8321000 601.9045 1947.3245 1842.6975 108.5821 -212895.6134 18201.8133 0.0000 0.0000 34410.1846 -155783.1069 297.8916 -190193.2915 -155686.8179 299.4369 -20.0518 9.9739 561956.5391 1.4071 1.4439 PRESSURE: 8322000 -178.554 21.6996 52.155 21.6994 -339.24 44.8141 52.1547 44.8141 -78.045 GPRESSURE: 8322000 -147.329 -1.62629 3.46875 -24.5458 -255.311 44.842 20.7022 13.2469 -102.893 PRESSAVG: 8322000 -6.44098 -25.2287 2.99584 -25.2287 -25.6357 12.8032 2.99578 12.8031 10.9918 GPRESSAVG: 8322000 -6.48283 -25.0972 3.25272 -25.3324 -25.8762 12.2629 2.82852 13.0349 11.0956 TIMING: 8322000 CPU: 21897.8, 0.00257153/step Wall: 21897.8, 0.00257153/step, 1.19862 hours remaining, 211.921875 MB of memory in use. ENERGY: 8322000 630.2365 1850.0156 1798.7247 111.2994 -212435.4273 17792.7518 0.0000 0.0000 34696.1703 -155556.2290 300.3674 -190252.3994 -155457.1387 299.3267 -198.6131 -168.5108 563010.6309 -7.0283 -7.0878 PRESSURE: 8323000 -74.2167 -80.8468 -184.191 -80.8471 -386.818 -98.2538 -184.193 -98.2511 -274.266 GPRESSURE: 8323000 -61.349 -61.8629 -227.091 -57.4137 -280.507 -54.4479 -147.485 -117.069 -299.465 PRESSAVG: 8323000 1.27653 -34.1047 10.6791 -34.1047 18.874 2.91473 10.6791 2.91477 -23.4875 GPRESSAVG: 8323000 1.43997 -34.2555 10.7793 -33.7632 18.7793 3.0728 10.2307 2.91469 -23.6211 TIMING: 8323000 CPU: 21900.4, 0.00257351/step Wall: 21900.4, 0.00257351/step, 1.19883 hours remaining, 211.921875 MB of memory in use. ENERGY: 8323000 636.6779 1909.8126 1805.5948 109.0958 -212675.2715 17712.0590 0.0000 0.0000 34535.2432 -155966.7882 298.9743 -190502.0314 -155865.8124 299.3775 -245.1003 -213.7735 561228.5292 -1.1123 -1.1339 PRESSURE: 8324000 -387.08 -40.6202 16.0061 -40.6192 -390.889 -68.9383 16.0065 -68.9385 -201.347 GPRESSURE: 8324000 -362.596 -47.5478 64.3791 -25.7933 -329.855 -40.2457 -80.0326 -106.521 -167.037 PRESSAVG: 8324000 1.95822 -1.47655 20.9536 -1.47658 35.9277 -21.9679 20.9536 -21.9679 -8.57988 GPRESSAVG: 8324000 1.83047 -1.15944 20.7548 -1.58235 36.2139 -21.6182 21.3416 -22.4513 -8.58559 TIMING: 8324000 CPU: 21903, 0.00257691/step Wall: 21903, 0.00257691/step, 1.1997 hours remaining, 211.921875 MB of memory in use. ENERGY: 8324000 651.7523 1850.6477 1817.9694 119.3754 -212251.2037 17643.8715 0.0000 0.0000 34367.3810 -155800.2064 297.5211 -190167.5874 -155708.3693 298.4607 -326.4387 -286.4960 562264.5425 9.7687 9.8196 LDB: ============= START OF LOAD BALANCING ============== 21907 LDB: ============== END OF LOAD BALANCING =============== 21907 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21907 LDB: ============= START OF LOAD BALANCING ============== 21907.3 LDB: Largest compute 5796 load 0.025191 is 21.0% of average load 0.119797 LDB: Average compute 0.001366 is 1.1% of average load 0.119797 LDB: TIME 21907.3 LOAD: AVG 0.119797 MAX 0.159571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.402 MB LDB: TIME 21907.3 LOAD: AVG 0.119797 MAX 0.159571 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 21907.3 LOAD: AVG 0.119797 MAX 0.159571 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: ============== END OF LOAD BALANCING =============== 21907.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21907.3 PRESSURE: 8325000 4.11973 -31.948 28.3833 -31.9478 -142.293 -27.9748 28.3838 -27.9734 -10.2276 GPRESSURE: 8325000 21.53 -35.1389 22.334 -41.2464 -109.627 -78.7313 46.8214 55.8126 32.7267 PRESSAVG: 8325000 -15.8334 -11.6609 -10.8483 -11.6609 27.4214 -4.26398 -10.8483 -4.26397 -12.2138 GPRESSAVG: 8325000 -16.0243 -11.7229 -10.7099 -11.9181 27.5149 -4.43279 -11.0216 -4.1557 -12.3868 TIMING: 8325000 CPU: 21905.6, 0.00257853/step Wall: 21905.6, 0.00257853/step, 1.19973 hours remaining, 209.925781 MB of memory in use. ENERGY: 8325000 633.9865 1946.8537 1797.0952 98.3746 -213034.6053 18230.8844 0.0000 0.0000 34525.4121 -155801.9987 298.8891 -190327.4108 -155706.0101 298.5401 -49.4669 -18.4568 563345.2260 -0.2086 -0.2988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8325000 WRITING COORDINATES TO RESTART FILE AT STEP 8325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8326000 -158.373 -81.8325 58.9291 -81.8323 107.971 115.407 58.9295 115.406 -136.527 GPRESSURE: 8326000 -104.932 -1.86068 117.381 -233.675 86.5207 92.6179 69.852 59.0113 -66.8008 PRESSAVG: 8326000 9.80822 -18.375 4.02887 -18.375 4.73908 29.6977 4.02891 29.6978 7.41065 GPRESSAVG: 8326000 9.79975 -18.1134 4.46247 -18.4639 5.03571 29.3398 4.00248 30.1249 7.16867 TIMING: 8326000 CPU: 21908.2, 0.00260553/step Wall: 21908.2, 0.00260553/step, 1.21157 hours remaining, 209.925781 MB of memory in use. ENERGY: 8326000 655.0803 1904.2341 1809.8061 102.3269 -213158.4404 18278.6822 0.0000 0.0000 34705.5667 -155702.7441 300.4488 -190408.3107 -155615.1378 299.0556 -62.3098 -28.4042 562847.4910 7.3193 7.3347 PRESSURE: 8327000 -253.571 -26.633 -97.7242 -26.6338 58.6597 94.5069 -97.7239 94.5068 -143.457 GPRESSURE: 8327000 -238.295 -54.768 -142.593 -61.4817 23.2234 28.2995 -44.2415 152.917 -29.3836 PRESSAVG: 8327000 -9.64656 -5.28638 -6.57072 -5.28636 19.0668 -5.3359 -6.5707 -5.3359 -1.01922 GPRESSAVG: 8327000 -9.98204 -5.46979 -6.7022 -5.1123 18.9036 -5.43895 -6.61735 -5.18865 -0.821431 TIMING: 8327000 CPU: 21910.7, 0.00257296/step Wall: 21910.7, 0.00257296/step, 1.19571 hours remaining, 209.925781 MB of memory in use. ENERGY: 8327000 639.0629 1861.8839 1822.3582 104.9706 -212385.8385 17986.0942 0.0000 0.0000 34509.1671 -155462.3016 298.7485 -189971.4687 -155368.1986 299.9529 -112.7892 -81.4851 563514.0298 2.8004 2.7000 PRESSURE: 8328000 111.273 6.05415 92.9258 6.0553 -62.892 -41.2062 92.9264 -41.2061 -89.3561 GPRESSURE: 8328000 122.513 58.4766 59.1665 30.2258 -16.3346 -29.0875 114.107 -70.5849 -43.6348 PRESSAVG: 8328000 -15.8765 23.6444 11.2376 23.6444 54.4027 -13.8675 11.2376 -13.8675 -32.6738 GPRESSAVG: 8328000 -15.7426 23.6421 11.1521 23.8044 54.3406 -13.9143 11.2007 -13.8383 -32.8231 TIMING: 8328000 CPU: 21913.3, 0.0025734/step Wall: 21913.3, 0.0025734/step, 1.1952 hours remaining, 209.925781 MB of memory in use. ENERGY: 8328000 645.8107 1926.3762 1831.0485 92.1902 -213200.3004 18177.0920 0.0000 0.0000 34571.1547 -155956.6281 299.2851 -190527.7828 -155856.4891 299.5173 -13.6585 20.8479 562358.0610 1.9508 1.9250 LDB: ============= START OF LOAD BALANCING ============== 21917.3 LDB: ============== END OF LOAD BALANCING =============== 21917.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21917.3 LDB: ============= START OF LOAD BALANCING ============== 21917.6 LDB: Largest compute 5796 load 0.026520 is 22.1% of average load 0.119795 LDB: Average compute 0.001364 is 1.1% of average load 0.119795 LDB: TIME 21917.6 LOAD: AVG 0.119795 MAX 0.159217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.926 MB LDB: TIME 21917.6 LOAD: AVG 0.119795 MAX 0.159217 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.93 MB LDB: TIME 21917.6 LOAD: AVG 0.119795 MAX 0.159217 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.93 MB LDB: ============== END OF LOAD BALANCING =============== 21917.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21917.6 PRESSURE: 8329000 -207.06 -187.828 -5.01385 -187.828 -285.425 258.804 -5.01242 258.805 -365.814 GPRESSURE: 8329000 -156.409 -142.806 92.5613 -180.818 -230.8 329.721 -61.7827 133.974 -365.832 PRESSAVG: 8329000 -35.1287 -5.64429 -21.4436 -5.6443 7.20355 -11.2852 -21.4436 -11.2853 30.6758 GPRESSAVG: 8329000 -35.4357 -5.27876 -21.2102 -5.85322 7.07897 -11.1522 -21.721 -11.4269 30.9283 TIMING: 8329000 CPU: 21915.9, 0.0025843/step Wall: 21915.9, 0.0025843/step, 1.19955 hours remaining, 209.925781 MB of memory in use. ENERGY: 8329000 636.2109 1898.9526 1834.5905 117.8721 -212730.4386 17672.2091 0.0000 0.0000 34409.7858 -156160.8175 297.8882 -190570.6033 -156060.5824 298.2710 -286.0996 -251.0139 562309.5615 0.9169 0.8572 PRESSURE: 8330000 -248.928 -65.8567 -142.708 -65.8562 -392.341 58.9923 -142.708 58.9912 -84.7933 GPRESSURE: 8330000 -191.33 20.7714 -83.9698 -130.971 -320.774 47.0263 -86.5882 81.5024 -109.32 PRESSAVG: 8330000 -0.614568 -7.0588 -22.659 -7.05882 -2.05341 1.59245 -22.659 1.59245 -2.65853 GPRESSAVG: 8330000 -0.38635 -7.52378 -22.965 -6.48847 -2.04985 2.16353 -22.145 1.73777 -2.98068 TIMING: 8330000 CPU: 21918.5, 0.00257177/step Wall: 21918.5, 0.00257177/step, 1.19302 hours remaining, 209.925781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8330000 672.4675 1943.1112 1835.7161 111.7305 -212865.3049 17900.0743 0.0000 0.0000 34406.7468 -155995.4585 297.8619 -190402.2053 -155905.5319 298.4242 -242.0210 -207.1413 562734.8472 -1.7755 -1.8056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8330000 WRITING COORDINATES TO RESTART FILE AT STEP 8330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8331000 39.9472 -130.818 61.8833 -130.819 -14.7109 -11.4388 61.8833 -11.4385 -65.424 GPRESSURE: 8331000 104.764 -100.069 25.7525 -79.7383 0.505519 41.5509 86.636 -24.9742 -36.6324 PRESSAVG: 8331000 10.2054 8.56161 -8.5566 8.56158 -5.2485 -4.2968 -8.55662 -4.29678 -6.77115 GPRESSAVG: 8331000 10.4061 8.84452 -8.62733 8.0901 -5.15651 -4.82011 -8.79471 -4.20128 -6.64448 TIMING: 8331000 CPU: 21921.2, 0.00270528/step Wall: 21921.2, 0.00270528/step, 1.2542 hours remaining, 209.925781 MB of memory in use. ENERGY: 8331000 655.5845 1918.2640 1822.1970 115.3905 -213294.5751 18262.5938 0.0000 0.0000 34793.4496 -155727.0957 301.2096 -190520.5453 -155632.2040 299.0355 -13.3959 22.8789 561496.0949 -0.6048 -0.4650 PRESSURE: 8332000 -92.7849 86.6017 153.341 86.6023 67.0736 133.953 153.341 133.953 -101.928 GPRESSURE: 8332000 -39.0921 132.506 202.815 1.03701 118.014 30.2634 95.5498 102.366 -109.613 PRESSAVG: 8332000 27.2309 1.38096 -12.2148 1.38098 -4.94079 -11.5811 -12.2147 -11.5811 -19.0488 GPRESSAVG: 8332000 27.439 1.48906 -11.9937 1.64042 -5.18349 -11.7336 -12.2116 -11.4784 -19.2124 TIMING: 8332000 CPU: 21923.8, 0.00257216/step Wall: 21923.8, 0.00257216/step, 1.19177 hours remaining, 209.925781 MB of memory in use. ENERGY: 8332000 641.7817 1985.7438 1825.4935 110.9027 -213220.0849 18186.2338 0.0000 0.0000 34581.3135 -155888.6159 299.3731 -190469.9294 -155789.6699 298.9884 -42.5463 -10.2301 563326.6057 1.0804 1.0144 LDB: ============= START OF LOAD BALANCING ============== 21927.8 LDB: ============== END OF LOAD BALANCING =============== 21927.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21927.8 LDB: ============= START OF LOAD BALANCING ============== 21928 LDB: Largest compute 5796 load 0.025862 is 21.6% of average load 0.119829 LDB: Average compute 0.001364 is 1.1% of average load 0.119829 LDB: TIME 21928 LOAD: AVG 0.119829 MAX 0.158979 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.207 MB LDB: TIME 21928 LOAD: AVG 0.119829 MAX 0.158979 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.207 MB LDB: TIME 21928 LOAD: AVG 0.119829 MAX 0.158979 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21928 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21928 PRESSURE: 8333000 -14.8112 -7.61128 -4.91411 -7.61119 -225.86 -37.7276 -4.91474 -37.7264 -49.0726 GPRESSURE: 8333000 -12.8536 -53.2443 16.7523 -37.2165 -146.059 -30.6627 23.0409 19.8708 -27.7475 PRESSAVG: 8333000 -13.1359 -24.9969 15.8064 -24.9969 -13.998 -7.90767 15.8064 -7.90768 27.2132 GPRESSAVG: 8333000 -13.0301 -25.1045 15.4134 -24.879 -14.0565 -7.73104 16.4498 -8.03159 27.2633 TIMING: 8333000 CPU: 21926.3, 0.002586/step Wall: 21926.3, 0.002586/step, 1.19746 hours remaining, 210.492188 MB of memory in use. ENERGY: 8333000 626.9516 1879.3686 1845.3614 118.3453 -213011.9392 18299.8484 0.0000 0.0000 34483.4316 -155758.6324 298.5257 -190242.0640 -155660.5471 298.6376 -96.5814 -62.2200 564531.6427 0.0264 0.0589 PRESSURE: 8334000 145.805 62.4915 -12.0594 62.4906 -21.5614 173.818 -12.0588 173.818 -28.1313 GPRESSURE: 8334000 116.239 76.9543 -96.6762 -1.40298 39.6088 113.113 -1.66941 169.741 31.3308 PRESSAVG: 8334000 8.00057 -35.5587 12.4301 -35.5587 -1.32139 4.1715 12.4301 4.17148 0.422863 GPRESSAVG: 8334000 7.86212 -35.1908 12.8288 -36.0344 -1.38859 3.93108 12.3149 4.37126 0.566644 TIMING: 8334000 CPU: 21928.9, 0.00257904/step Wall: 21928.9, 0.00257904/step, 1.19352 hours remaining, 210.695312 MB of memory in use. ENERGY: 8334000 613.4009 1857.3818 1827.9290 106.8709 -213296.4587 18378.9189 0.0000 0.0000 34592.8051 -155919.1521 299.4726 -190511.9572 -155820.8736 299.0749 32.0375 62.3930 562274.3925 2.3673 2.3467 PRESSURE: 8335000 -247.625 118.908 19.365 118.906 -59.9181 -223.8 19.3663 -223.799 -45.0267 GPRESSURE: 8335000 -234.602 109.732 7.75808 60.3264 -30.8912 -169.09 54.8606 -194.473 1.76068 PRESSAVG: 8335000 -0.767913 -2.88222 -9.59551 -2.8822 -2.00274 -7.35817 -9.59548 -7.3582 0.835776 GPRESSAVG: 8335000 -0.739379 -2.5624 -9.39419 -2.95495 -1.83065 -6.99217 -9.93308 -7.74633 0.696105 TIMING: 8335000 CPU: 21931.5, 0.00257759/step Wall: 21931.5, 0.00257759/step, 1.19214 hours remaining, 210.695312 MB of memory in use. ENERGY: 8335000 633.2179 1937.7611 1812.0978 101.0516 -212761.6579 18019.3030 0.0000 0.0000 34650.7571 -155607.4694 299.9743 -190258.2264 -155509.0564 298.6482 -117.5233 -87.9108 563711.8711 -0.6450 -0.6246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8335000 WRITING COORDINATES TO RESTART FILE AT STEP 8335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8336000 50.1154 96.0637 -163.449 96.0641 41.5137 -89.8376 -163.449 -89.8375 -5.6104 GPRESSURE: 8336000 135.308 13.4468 -100.752 70.6065 75.7489 -167.029 -106.462 10.5611 -27.7856 PRESSAVG: 8336000 28.1324 17.4331 -10.0957 17.4331 -17.7687 -16.9326 -10.0956 -16.9326 -7.67363 GPRESSAVG: 8336000 27.9394 17.4049 -9.35588 17.1317 -17.5692 -16.9055 -10.0732 -16.7751 -7.67929 TIMING: 8336000 CPU: 21934.1, 0.00265022/step Wall: 21934.1, 0.00265022/step, 1.22499 hours remaining, 210.695312 MB of memory in use. ENERGY: 8336000 601.7769 1888.9393 1836.6832 112.4708 -213079.7506 18187.4493 0.0000 0.0000 34485.7186 -155966.7125 298.5455 -190452.4311 -155871.8532 299.6839 28.6729 61.0905 561702.9393 0.8967 0.8970 LDB: ============= START OF LOAD BALANCING ============== 21938.2 LDB: ============== END OF LOAD BALANCING =============== 21938.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21938.2 LDB: ============= START OF LOAD BALANCING ============== 21938.4 LDB: Largest compute 5796 load 0.026272 is 21.9% of average load 0.119867 LDB: Average compute 0.001364 is 1.1% of average load 0.119867 LDB: TIME 21938.4 LOAD: AVG 0.119867 MAX 0.159297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.074 MB LDB: TIME 21938.4 LOAD: AVG 0.119867 MAX 0.159297 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 21938.4 LOAD: AVG 0.119867 MAX 0.159297 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21938.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21938.4 PRESSURE: 8337000 43.3043 119.049 11.8662 119.048 83.1542 3.30007 11.8646 3.30104 233.315 GPRESSURE: 8337000 77.364 108.617 -93.0596 92.4607 92.6656 -10.9228 52.5108 -45.9741 289.047 PRESSAVG: 8337000 -20.8034 -8.42026 -2.26023 -8.42031 -1.28138 -17.479 -2.2602 -17.479 16.7584 GPRESSAVG: 8337000 -20.6676 -8.6693 -2.3827 -8.50142 -1.35225 -17.2868 -2.17845 -18.0392 16.6343 TIMING: 8337000 CPU: 21936.7, 0.00258178/step Wall: 21936.7, 0.00258178/step, 1.19264 hours remaining, 212.175781 MB of memory in use. ENERGY: 8337000 629.4054 1863.2502 1836.4269 110.9248 -212816.4237 18103.7908 0.0000 0.0000 34554.3619 -155718.2637 299.1398 -190272.6256 -155621.3431 299.4717 119.9245 153.0256 562262.1067 -1.7755 -1.7952 PRESSURE: 8338000 273.613 -133.149 96.4729 -133.148 270.823 -113.834 96.4738 -113.835 -177.705 GPRESSURE: 8338000 269.305 -165.079 45.5109 -121.184 283.25 -136.314 93.5606 -107.936 -96.7237 PRESSAVG: 8338000 -26.4945 9.79778 14.634 9.79776 -0.156881 -21.5224 14.634 -21.5224 36.4383 GPRESSAVG: 8338000 -26.1906 9.69674 14.0493 9.96414 -0.465062 -21.2464 14.8209 -21.0872 36.4639 TIMING: 8338000 CPU: 21939.3, 0.00256891/step Wall: 21939.3, 0.00256891/step, 1.18598 hours remaining, 212.175781 MB of memory in use. ENERGY: 8338000 665.8541 1886.6645 1859.5512 105.1791 -213404.1084 18434.4908 0.0000 0.0000 34450.7604 -156001.6083 298.2429 -190452.3688 -155903.4984 298.7792 122.2438 151.9434 560417.3434 3.2623 3.2694 PRESSURE: 8339000 -174.033 65.7949 217.617 65.7949 -207.304 -48.9422 217.617 -48.9423 -159.43 GPRESSURE: 8339000 -102.826 17.8506 120.802 117.391 -160.953 -155.371 244.917 -120.03 -168.5 PRESSAVG: 8339000 -27.7302 17.2484 -1.93506 17.2483 11.1092 -24.41 -1.93507 -24.41 18.7245 GPRESSAVG: 8339000 -27.823 17.34 -1.6811 17.2006 11.2373 -24.3479 -1.76907 -24.694 18.6996 TIMING: 8339000 CPU: 21941.9, 0.00257391/step Wall: 21941.9, 0.00257391/step, 1.18757 hours remaining, 212.175781 MB of memory in use. ENERGY: 8339000 661.2358 1824.0124 1830.0211 97.2660 -212659.6890 17895.7599 0.0000 0.0000 34471.7497 -155879.6441 298.4246 -190351.3938 -155779.3320 298.3901 -180.2556 -144.0926 563395.3222 0.7012 0.7046 PRESSURE: 8340000 -184.112 -68.6329 68.1997 -68.6347 -210.845 125.032 68.1993 125.033 -295.913 GPRESSURE: 8340000 -184.684 -63.2408 126.175 -88.3961 -149.382 33.4047 -19.424 70.983 -248.531 PRESSAVG: 8340000 25.7781 -19.906 -3.66285 -19.906 8.27693 -54.0062 -3.66283 -54.0061 -29.4768 GPRESSAVG: 8340000 25.8229 -20.2927 -3.63627 -19.2645 8.33172 -54.1631 -3.27093 -53.6695 -29.5966 TIMING: 8340000 CPU: 21944.4, 0.00256678/step Wall: 21944.4, 0.00256678/step, 1.18357 hours remaining, 212.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8340000 662.4985 1844.8018 1836.4324 107.5180 -212791.4079 17779.5637 0.0000 0.0000 34364.0163 -156196.5773 297.4919 -190560.5936 -156096.5752 298.5037 -230.2897 -194.1987 561443.7966 1.5261 1.5193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8340000 WRITING COORDINATES TO RESTART FILE AT STEP 8340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21948.5 LDB: ============== END OF LOAD BALANCING =============== 21948.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21948.5 LDB: ============= START OF LOAD BALANCING ============== 21948.7 LDB: Largest compute 5796 load 0.025304 is 21.1% of average load 0.119800 LDB: Average compute 0.001364 is 1.1% of average load 0.119800 LDB: TIME 21948.8 LOAD: AVG 0.1198 MAX 0.160097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.492 MB LDB: TIME 21948.8 LOAD: AVG 0.1198 MAX 0.160097 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: TIME 21948.8 LOAD: AVG 0.1198 MAX 0.160097 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21948.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21948.8 PRESSURE: 8341000 -422.901 18.4774 137.589 18.4779 169.133 -37.6511 137.588 -37.65 -293.191 GPRESSURE: 8341000 -392.17 -12.9734 173.55 64.7552 193.935 -33.9703 50.7326 25.1394 -241.85 PRESSAVG: 8341000 -0.506734 0.464796 8.59753 0.464836 11.9363 0.734548 8.59752 0.73451 -13.4466 GPRESSAVG: 8341000 -0.464229 0.755999 8.44343 -0.0726749 11.8735 0.570067 8.481 0.87501 -13.314 TIMING: 8341000 CPU: 21947, 0.00261301/step Wall: 21947, 0.00261301/step, 1.20416 hours remaining, 212.105469 MB of memory in use. ENERGY: 8341000 698.4086 1922.7259 1831.0977 108.5885 -213220.5713 18106.9149 0.0000 0.0000 34380.4208 -156172.4148 297.6339 -190552.8356 -156075.5981 298.3682 -182.3195 -146.6949 562290.0828 -0.6723 -0.6349 PRESSURE: 8342000 -11.1243 -85.5721 -101.739 -85.5723 -122.351 -198.824 -101.739 -198.823 110.998 GPRESSURE: 8342000 37.0646 -79.4256 -66.6161 -35.0699 -58.8671 -235.401 -108.998 -165.962 104.31 PRESSAVG: 8342000 -24.6938 -10.8368 2.04553 -10.8368 25.6923 16.2897 2.04554 16.2897 -7.60731 GPRESSAVG: 8342000 -24.3096 -10.7399 1.94998 -10.4711 25.6645 16.2871 2.22724 16.156 -7.89605 TIMING: 8342000 CPU: 21949.6, 0.002571/step Wall: 21949.6, 0.002571/step, 1.18409 hours remaining, 212.175781 MB of memory in use. ENERGY: 8342000 664.7154 1906.6169 1831.4752 104.6563 -213628.2730 18551.6355 0.0000 0.0000 34353.2477 -156215.9259 297.3987 -190569.1736 -156124.6523 298.0229 -7.4925 27.5025 562499.9103 -2.2029 -2.1804 PRESSURE: 8343000 -25.1975 12.8134 107.151 12.8132 -42.2476 -202.895 107.151 -202.894 307.256 GPRESSURE: 8343000 -26.5141 54.6122 104.636 -33.7084 17.9094 -210.27 115.597 -181.43 341.184 PRESSAVG: 8343000 -26.2503 10.6396 -0.297068 10.6395 20.8452 11.0382 -0.297058 11.0381 6.02572 GPRESSAVG: 8343000 -26.8091 10.7141 -0.199588 10.4814 20.7807 10.9881 -0.430166 11.3208 6.48087 TIMING: 8343000 CPU: 21952.2, 0.00256304/step Wall: 21952.2, 0.00256304/step, 1.17971 hours remaining, 212.175781 MB of memory in use. ENERGY: 8343000 642.4403 1843.5579 1838.4307 108.7805 -213005.5437 18253.1627 0.0000 0.0000 34484.7123 -155834.4594 298.5368 -190319.1717 -155736.0709 298.6261 79.9370 110.8597 560859.4367 0.2069 0.1508 PRESSURE: 8344000 -491.718 129.855 33.1458 129.856 -171.563 -4.85493 33.147 -4.85393 -178.163 GPRESSURE: 8344000 -489.125 201.912 -26.257 72.2184 -124.195 -73.4112 83.7233 120.47 -114.325 PRESSAVG: 8344000 -15.1791 1.21809 12.5103 1.21809 4.33658 1.45256 12.5103 1.45253 -3.48829 GPRESSAVG: 8344000 -15.0564 1.43562 12.0763 0.88239 4.42917 1.41965 12.4918 1.46399 -3.6654 TIMING: 8344000 CPU: 21954.7, 0.00255436/step Wall: 21954.7, 0.00255436/step, 1.17501 hours remaining, 212.175781 MB of memory in use. ENERGY: 8344000 653.4185 1902.8635 1827.9792 113.2157 -212792.6724 17946.7559 0.0000 0.0000 34512.1696 -155836.2701 298.7745 -190348.4397 -155739.0939 299.2547 -280.4813 -242.5483 564951.6118 -4.7769 -4.7642 LDB: ============= START OF LOAD BALANCING ============== 21958.8 LDB: ============== END OF LOAD BALANCING =============== 21958.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21958.8 LDB: ============= START OF LOAD BALANCING ============== 21959 LDB: Largest compute 5796 load 0.025172 is 21.0% of average load 0.119839 LDB: Average compute 0.001366 is 1.1% of average load 0.119839 LDB: TIME 21959 LOAD: AVG 0.119839 MAX 0.158883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 21959 LOAD: AVG 0.119839 MAX 0.158883 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 21959 LOAD: AVG 0.119839 MAX 0.158883 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: ============== END OF LOAD BALANCING =============== 21959 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21959 PRESSURE: 8345000 120.85 -74.9293 48.0486 -74.9302 -19.9356 114.215 48.0486 114.215 189.674 GPRESSURE: 8345000 137.738 -105.647 11.9785 -132.898 29.6386 168.597 149.427 187.12 217.194 PRESSAVG: 8345000 19.9362 9.3826 45.927 9.38261 -28.2538 -9.35147 45.927 -9.35148 28.704 GPRESSAVG: 8345000 19.5849 9.3982 46.0642 9.73003 -28.1721 -9.36743 45.802 -9.46249 28.7712 TIMING: 8345000 CPU: 21957.3, 0.00258025/step Wall: 21957.3, 0.00258025/step, 1.1862 hours remaining, 209.863281 MB of memory in use. ENERGY: 8345000 649.3013 1958.6364 1838.6442 113.1945 -213212.7817 18401.1033 0.0000 0.0000 34394.9163 -155856.9856 297.7594 -190251.9020 -155771.8455 298.7721 96.8626 128.1903 561527.1813 6.7955 6.7280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8345000 WRITING COORDINATES TO RESTART FILE AT STEP 8345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8346000 -125.809 40.5319 5.94528 40.5322 -96.2317 66.2888 5.94506 66.2895 -53.2995 GPRESSURE: 8346000 -61.0189 67.2656 -14.7534 26.8576 -79.1987 70.0514 39.9366 34.0958 -38.8158 PRESSAVG: 8346000 7.26818 -0.939819 30.6443 -0.939874 -23.3799 9.46744 30.6443 9.4675 11.4873 GPRESSAVG: 8346000 7.02184 -0.829532 30.8338 -1.02168 -23.4674 9.89239 30.786 9.14134 11.5087 TIMING: 8346000 CPU: 21959.9, 0.00257917/step Wall: 21959.9, 0.00257917/step, 1.18499 hours remaining, 209.863281 MB of memory in use. ENERGY: 8346000 636.4071 1901.9176 1820.0949 101.9673 -212688.2660 18014.6134 0.0000 0.0000 34587.8894 -155625.3762 299.4300 -190213.2657 -155543.3527 299.2844 -91.7801 -59.6778 562043.2259 -1.5415 -1.6456 PRESSURE: 8347000 19.0369 139.296 -144.839 139.296 -235.442 -109.5 -144.84 -109.5 -251.668 GPRESSURE: 8347000 18.6121 184.27 -178.938 105.961 -145.16 -139.516 -107.258 -19.5874 -233.614 PRESSAVG: 8347000 35.7615 20.1142 4.23785 20.1142 -26.3064 13.1176 4.23782 13.1176 -8.37275 GPRESSAVG: 8347000 35.5178 19.9881 4.34144 19.8099 -26.2132 12.8192 4.19025 13.509 -8.31343 TIMING: 8347000 CPU: 21962.5, 0.00255863/step Wall: 21962.5, 0.00255863/step, 1.17484 hours remaining, 210.101562 MB of memory in use. ENERGY: 8347000 697.4870 1876.2855 1834.8676 107.0113 -212275.2996 17849.3087 0.0000 0.0000 34594.3629 -155315.9766 299.4861 -189910.3395 -155214.8790 300.0965 -156.0244 -120.0540 561250.3362 0.3608 0.3304 PRESSURE: 8348000 143.91 164.809 13.7985 164.81 21.5885 -57.8542 13.7988 -57.8552 -158.997 GPRESSURE: 8348000 119.921 129.158 -14.2136 185.387 73.8904 -78.6933 -29.9439 -128.333 -101.051 PRESSAVG: 8348000 -5.38311 7.39511 2.7186 7.39511 6.28611 23.4102 2.71861 23.4102 10.8022 GPRESSAVG: 8348000 -5.12453 7.52115 2.75374 7.60378 6.01467 23.0224 2.5717 23.4416 10.8856 TIMING: 8348000 CPU: 21965, 0.00256313/step Wall: 21965, 0.00256313/step, 1.17619 hours remaining, 210.101562 MB of memory in use. ENERGY: 8348000 657.6848 1936.3299 1802.4897 116.3603 -212999.9345 18164.8691 0.0000 0.0000 34665.1734 -155657.0273 300.0991 -190322.2007 -155563.3840 300.1827 2.1670 30.9199 561280.5929 3.9017 3.9253 LDB: ============= START OF LOAD BALANCING ============== 21969 LDB: ============== END OF LOAD BALANCING =============== 21969 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21969 LDB: ============= START OF LOAD BALANCING ============== 21969.3 LDB: Largest compute 5796 load 0.025445 is 21.2% of average load 0.119788 LDB: Average compute 0.001363 is 1.1% of average load 0.119788 LDB: TIME 21969.3 LOAD: AVG 0.119788 MAX 0.157879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 21969.3 LOAD: AVG 0.119788 MAX 0.157879 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 21969.3 LOAD: AVG 0.119788 MAX 0.157879 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: ============== END OF LOAD BALANCING =============== 21969.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21969.3 PRESSURE: 8349000 83.5311 90.2085 -67.3202 90.2081 -254.261 -19.1444 -67.3194 -19.1443 -98.202 GPRESSURE: 8349000 97.152 85.1968 -19.0233 51.443 -216.45 12.329 27.0735 -59.977 -35.2696 PRESSAVG: 8349000 -4.76639 -4.98364 -16.8158 -4.98365 -12.9523 -4.80709 -16.8158 -4.80711 36.2801 GPRESSAVG: 8349000 -4.93021 -4.87603 -16.9055 -4.63221 -12.7074 -4.86334 -16.8796 -4.62634 36.3044 TIMING: 8349000 CPU: 21967.6, 0.00257527/step Wall: 21967.6, 0.00257527/step, 1.18105 hours remaining, 210.894531 MB of memory in use. ENERGY: 8349000 632.7226 1910.2688 1823.5064 126.9145 -212445.9221 18020.6250 0.0000 0.0000 34261.1481 -155670.7367 296.6014 -189931.8848 -155573.4979 299.3840 -89.6441 -51.5224 563164.8192 6.1871 6.2223 PRESSURE: 8350000 -43.4969 78.4788 37.8388 78.4796 82.8836 -23.1455 37.8383 -23.1436 -4.28339 GPRESSURE: 8350000 -61.4744 93.06 54.012 28.7641 146.064 -82.3786 1.50251 56.7594 47.0319 PRESSAVG: 8350000 -16.4514 -17.7007 6.2488 -17.7007 7.6815 3.5487 6.24881 3.54868 18.6759 GPRESSAVG: 8350000 -16.2811 -17.8699 6.31121 -18.0391 7.61547 3.24064 6.67422 3.83914 18.6412 TIMING: 8350000 CPU: 21970.2, 0.00256696/step Wall: 21970.2, 0.00256696/step, 1.17652 hours remaining, 210.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8350000 642.3256 1889.9591 1801.1329 113.2657 -212897.0009 18107.8789 0.0000 0.0000 34538.8976 -155803.5410 299.0059 -190342.4386 -155718.3397 299.0972 11.7011 43.8739 563902.2317 3.3020 3.3252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8350000 WRITING COORDINATES TO RESTART FILE AT STEP 8350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8351000 125.737 41.6968 6.54068 41.6961 -190.591 -8.20691 6.54103 -8.20725 -15.089 GPRESSURE: 8351000 152.638 53.7591 54.2576 82.229 -155.093 18.8246 -25.527 -50.4307 8.27801 PRESSAVG: 8351000 0.509473 -5.333 22.2829 -5.33296 -20.0126 0.888702 22.2829 0.888668 7.07628 GPRESSAVG: 8351000 0.426298 -5.43651 22.0329 -5.38714 -20.0373 0.998227 21.8771 0.745033 7.19436 TIMING: 8351000 CPU: 21972.8, 0.00263564/step Wall: 21972.8, 0.00263564/step, 1.20727 hours remaining, 210.894531 MB of memory in use. ENERGY: 8351000 685.9539 1868.4403 1813.4493 107.0493 -213343.2600 18416.0333 0.0000 0.0000 34558.9893 -155893.3445 299.1798 -190452.3338 -155800.7253 298.7700 -26.6476 1.9409 562604.6660 -4.1423 -4.1389 PRESSURE: 8352000 35.4228 -16.135 15.0049 -16.1352 139.141 -39.9929 15.0043 -39.9923 -253.096 GPRESSURE: 8352000 68.3381 6.03942 -73.1854 -72.4899 135.731 -98.9614 48.6739 13.9523 -178.386 PRESSAVG: 8352000 32.9187 -11.2632 -8.79276 -11.2632 -31.5951 0.504832 -8.79277 0.504878 -11.9035 GPRESSAVG: 8352000 33.0151 -11.0914 -9.30441 -11.648 -31.6026 0.947224 -8.55442 0.48235 -12.0295 TIMING: 8352000 CPU: 21975.4, 0.00256104/step Wall: 21975.4, 0.00256104/step, 1.17239 hours remaining, 210.894531 MB of memory in use. ENERGY: 8352000 636.9893 1924.5947 1821.3443 106.4503 -212953.7377 18324.1994 0.0000 0.0000 34458.5416 -155681.6181 298.3102 -190140.1597 -155590.2891 299.5244 -26.1774 8.5613 564065.2690 -3.5266 -3.5390 LDB: ============= START OF LOAD BALANCING ============== 21979.4 LDB: ============== END OF LOAD BALANCING =============== 21979.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21979.4 LDB: ============= START OF LOAD BALANCING ============== 21979.6 LDB: Largest compute 5796 load 0.024627 is 20.6% of average load 0.119786 LDB: Average compute 0.001364 is 1.1% of average load 0.119786 LDB: TIME 21979.6 LOAD: AVG 0.119786 MAX 0.160232 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.922 MB LDB: TIME 21979.6 LOAD: AVG 0.119786 MAX 0.160232 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.922 MB LDB: TIME 21979.6 LOAD: AVG 0.119786 MAX 0.160232 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21979.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21979.6 PRESSURE: 8353000 -298.915 4.10555 -45.6797 4.10591 291.263 43.1186 -45.6783 43.118 -74.4194 GPRESSURE: 8353000 -268.545 -53.6366 -19.2639 100.567 292.994 125.113 -68.8814 11.9309 -24.6504 PRESSAVG: 8353000 -2.31437 -46.0107 -0.368385 -46.0107 1.64613 -10.1049 -0.368399 -10.1048 -8.61458 GPRESSAVG: 8353000 -2.37496 -46.2515 -0.0799154 -45.8599 1.61041 -10.1682 -1.14757 -9.97721 -8.42353 TIMING: 8353000 CPU: 21977.9, 0.00258221/step Wall: 21977.9, 0.00258221/step, 1.18136 hours remaining, 209.410156 MB of memory in use. ENERGY: 8353000 609.3656 1918.8898 1823.4534 92.5196 -212883.8783 17954.8830 0.0000 0.0000 34675.7402 -155809.0266 300.1905 -190484.7668 -155717.7591 299.2500 -27.3572 -0.0672 561728.2893 -3.0943 -3.0627 PRESSURE: 8354000 -177.164 57.6955 -44.1433 57.6964 33.8485 66.5789 -44.1434 66.5779 93.8759 GPRESSURE: 8354000 -124.902 65.6593 16.9351 63.8818 62.3484 27.5769 -168.407 66.9318 119.02 PRESSAVG: 8354000 -15.1134 -15.6322 -10.3412 -15.6321 32.0088 20.7612 -10.3412 20.7612 0.325396 GPRESSAVG: 8354000 -14.8549 -15.7219 -9.97493 -15.6941 32.0764 20.7265 -10.0457 20.0649 0.237796 TIMING: 8354000 CPU: 21980.5, 0.00255649/step Wall: 21980.5, 0.00255649/step, 1.16889 hours remaining, 209.445312 MB of memory in use. ENERGY: 8354000 636.1543 1855.4780 1850.9791 92.7798 -212667.9194 18160.3920 0.0000 0.0000 34308.4640 -155763.6722 297.0110 -190072.1362 -155666.6653 298.6706 -16.4799 18.8224 561011.3849 5.7403 5.8198 PRESSURE: 8355000 -36.1874 37.5861 -85.2354 37.5845 150.293 -86.4697 -85.2357 -86.4702 200.75 GPRESSURE: 8355000 21.4034 -10.5541 -98.4712 56.1749 145.656 -157.639 55.2491 -75.8043 254.2 PRESSAVG: 8355000 3.58905 -13.9235 49.7363 -13.9236 -4.99038 -0.343182 49.7363 -0.343181 19.4234 GPRESSAVG: 8355000 3.45728 -13.002 49.4581 -14.2363 -5.20875 -0.395518 50.1807 -0.362141 19.6796 TIMING: 8355000 CPU: 21983.1, 0.00256092/step Wall: 21983.1, 0.00256092/step, 1.1702 hours remaining, 209.445312 MB of memory in use. ENERGY: 8355000 570.4756 1859.9764 1868.8557 107.5612 -212761.0393 18157.8927 0.0000 0.0000 34401.9510 -155794.3269 297.8203 -190196.2779 -155705.6315 299.3931 104.9518 140.4199 561789.8279 6.0074 5.9760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8355000 WRITING COORDINATES TO RESTART FILE AT STEP 8355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8356000 -14.7248 -4.17628 8.11511 -4.1767 115.561 49.9393 8.11445 49.9405 99.0083 GPRESSURE: 8356000 -4.81081 -26.5956 12.5805 -13.1648 143.925 84.1855 21.0999 17.8139 152.642 PRESSAVG: 8356000 24.4321 17.9112 -4.37704 17.9113 24.5649 2.9233 -4.37699 2.92328 -28.5173 GPRESSAVG: 8356000 24.5689 17.2774 -4.23517 18.5792 24.6961 2.97306 -4.46348 3.10774 -28.6963 TIMING: 8356000 CPU: 21985.8, 0.00274665/step Wall: 21985.8, 0.00274665/step, 1.2543 hours remaining, 209.445312 MB of memory in use. ENERGY: 8356000 649.3530 1907.0393 1821.6545 101.7459 -213938.0480 18542.6223 0.0000 0.0000 34606.7137 -156308.9193 299.5930 -190915.6330 -156213.9475 297.8135 66.6150 97.2518 561289.3408 6.8266 6.8562 LDB: ============= START OF LOAD BALANCING ============== 21989.8 LDB: ============== END OF LOAD BALANCING =============== 21989.8 LDB: =============== DONE WITH MIGRATION ================ 21989.8 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21990.1 LDB: Largest compute 5796 load 0.025948 is 21.7% of average load 0.119721 LDB: Average compute 0.001370 is 1.1% of average load 0.119721 LDB: TIME 21990.1 LOAD: AVG 0.119721 MAX 0.158731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 21990.1 LOAD: AVG 0.119721 MAX 0.158731 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.152 MB LDB: TIME 21990.1 LOAD: AVG 0.119721 MAX 0.158731 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21990.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21990.1 PRESSURE: 8357000 -23.25 34.8402 126.275 34.8407 -5.08221 93.0063 126.274 93.0061 13.3175 GPRESSURE: 8357000 55.3627 63.8196 168.496 66.877 -21.73 106.407 55.3517 51.934 39.9434 PRESSAVG: 8357000 -12.6774 19.5328 6.22605 19.5329 18.1478 19.1169 6.22603 19.1169 -2.52265 GPRESSAVG: 8357000 -12.7254 19.6266 5.58729 19.0118 18.0187 19.1198 6.83435 19.4612 -2.19624 TIMING: 8357000 CPU: 21988.4, 0.00257467/step Wall: 21988.4, 0.00257467/step, 1.17505 hours remaining, 210.613281 MB of memory in use. ENERGY: 8357000 630.8825 1895.1279 1828.0396 115.5850 -213161.7547 18286.4327 0.0000 0.0000 34521.5798 -155884.1072 298.8560 -190405.6870 -155790.8006 297.9220 -5.0049 24.5254 562657.9311 0.9826 1.0323 PRESSURE: 8358000 143.524 -117.682 0.0631781 -117.681 152.781 139.917 0.0630166 139.917 228.117 GPRESSURE: 8358000 139.946 -78.888 65.0826 -83.8927 195.525 131.954 -55.2592 112.791 293.86 PRESSAVG: 8358000 17.3664 7.32688 -20.541 7.32686 6.35338 -5.48958 -20.541 -5.48961 -12.5153 GPRESSAVG: 8358000 17.2377 7.33773 -20.0218 7.6017 6.68954 -5.21127 -20.8137 -5.81341 -12.47 TIMING: 8358000 CPU: 21990.9, 0.00255753/step Wall: 21990.9, 0.00255753/step, 1.16652 hours remaining, 210.613281 MB of memory in use. ENERGY: 8358000 623.4633 1924.2966 1840.9650 111.1830 -213556.3018 18527.2732 0.0000 0.0000 34438.3539 -156090.7668 298.1355 -190529.1207 -155998.1549 298.5624 174.8075 209.7770 560223.9057 3.7348 3.8191 PRESSURE: 8359000 102.183 -54.8676 -196.555 -54.8676 154.058 196.616 -196.555 196.618 -24.8025 GPRESSURE: 8359000 97.5917 -48.3115 -179.435 -1.17552 172.103 218.46 -209.802 230.408 57.0262 PRESSAVG: 8359000 -17.5509 -24.3345 -14.4665 -24.3345 26.2067 25.7002 -14.4665 25.7002 -1.23292 GPRESSAVG: 8359000 -17.4439 -24.4354 -14.4229 -24.4901 26.0129 25.225 -14.2462 25.551 -1.00753 TIMING: 8359000 CPU: 21993.5, 0.00255936/step Wall: 21993.5, 0.00255936/step, 1.16664 hours remaining, 210.613281 MB of memory in use. ENERGY: 8359000 672.6571 1893.8057 1821.7169 114.8513 -213548.8337 18480.4564 0.0000 0.0000 34417.2538 -156148.0925 297.9528 -190565.3463 -156056.6516 297.8486 77.1462 108.9069 561422.4760 2.4743 2.5205 PRESSURE: 8360000 -433.14 -45.8511 92.1953 -45.8512 -401.371 154.48 92.1953 154.479 -81.4397 GPRESSURE: 8360000 -406.84 -39.551 65.3529 -100.152 -351.861 101.682 104.553 125.458 -53.3461 PRESSAVG: 8360000 7.10911 -8.56858 -14.491 -8.56859 -2.83209 4.23105 -14.491 4.23103 15.9574 GPRESSAVG: 8360000 7.4347 -9.11472 -14.7323 -8.42968 -2.63391 4.53196 -14.4204 4.63332 15.5748 TIMING: 8360000 CPU: 21996.1, 0.0025638/step Wall: 21996.1, 0.0025638/step, 1.16795 hours remaining, 210.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8360000 650.2045 1895.3768 1820.6549 94.8857 -212658.4471 17691.9149 0.0000 0.0000 34457.5463 -156047.8641 298.3016 -190505.4103 -155954.5599 298.1396 -305.3170 -270.6824 563365.8959 6.7448 6.7919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8360000 WRITING COORDINATES TO RESTART FILE AT STEP 8360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22000.1 LDB: ============== END OF LOAD BALANCING =============== 22000.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22000.1 LDB: ============= START OF LOAD BALANCING ============== 22000.4 LDB: Largest compute 5829 load 0.023267 is 19.4% of average load 0.119956 LDB: Average compute 0.001366 is 1.1% of average load 0.119956 LDB: TIME 22000.4 LOAD: AVG 0.119956 MAX 0.162734 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 22000.4 LOAD: AVG 0.119956 MAX 0.162734 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 22000.4 LOAD: AVG 0.119956 MAX 0.162734 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: ============== END OF LOAD BALANCING =============== 22000.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22000.4 PRESSURE: 8361000 -248.263 37.6952 11.937 37.6945 -230.975 -29.655 11.9377 -29.6543 60.2501 GPRESSURE: 8361000 -215.921 -7.74859 -24.2286 67.2902 -222.466 -98.2138 4.54343 -6.39571 110.532 PRESSAVG: 8361000 -21.7641 -7.76632 -9.01269 -7.76635 -17.0745 9.64333 -9.01269 9.64328 39.326 GPRESSAVG: 8361000 -21.9032 -7.43963 -8.74486 -7.47976 -16.9623 9.82731 -9.52781 9.12682 39.2046 TIMING: 8361000 CPU: 21998.6, 0.00259213/step Wall: 21998.6, 0.00259213/step, 1.18014 hours remaining, 211.347656 MB of memory in use. ENERGY: 8361000 644.0596 1858.9953 1818.3627 114.0773 -212915.6322 17913.1360 0.0000 0.0000 34395.5800 -156171.4211 297.7652 -190567.0011 -156075.2486 298.0496 -139.6626 -109.2851 561633.8738 0.1625 0.1130 PRESSURE: 8362000 76.7344 -25.2178 -51.2166 -25.2189 -227.904 -116.116 -51.2158 -116.115 153.268 GPRESSURE: 8362000 69.8931 8.67567 -72.4538 29.8932 -166.705 -49.3033 81.0171 -141.233 198.571 PRESSAVG: 8362000 21.1825 3.14967 17.7127 3.14972 -29.6511 -22.8255 17.7127 -22.8255 -8.92558 GPRESSAVG: 8362000 21.1262 2.95853 17.8312 3.15698 -29.5101 -22.7707 17.5619 -22.4903 -9.1717 TIMING: 8362000 CPU: 22001.2, 0.00256027/step Wall: 22001.2, 0.00256027/step, 1.16492 hours remaining, 211.550781 MB of memory in use. ENERGY: 8362000 623.3086 1903.1785 1819.1272 116.6047 -212818.1414 18172.9020 0.0000 0.0000 34360.8079 -155822.2125 297.4642 -190183.0204 -155736.6316 298.1576 0.6994 33.9196 561586.2962 -5.7981 -5.8519 PRESSURE: 8363000 -6.55714 64.6981 -82.9537 64.6978 59.7837 -19.4872 -82.9534 -19.4866 4.11669 GPRESSURE: 8363000 22.2116 108.785 -39.1401 74.9243 107.128 13.8067 -132.535 0.581777 29.9377 PRESSAVG: 8363000 1.53615 14.8886 -26.5755 14.8886 14.3986 -14.0462 -26.5755 -14.0462 -24.9941 GPRESSAVG: 8363000 1.15771 14.5588 -26.8444 14.7672 14.5382 -14.1858 -26.5967 -13.9026 -24.7931 TIMING: 8363000 CPU: 22003.8, 0.00255412/step Wall: 22003.8, 0.00255412/step, 1.16141 hours remaining, 211.550781 MB of memory in use. ENERGY: 8363000 701.2581 1908.6781 1836.4756 99.7325 -212546.7291 18174.8369 0.0000 0.0000 34472.5696 -155353.1782 298.4317 -189825.7479 -155257.7288 299.7925 19.1144 53.0925 562187.7764 -3.0198 -3.0324 PRESSURE: 8364000 -41.5646 209.733 -143.401 209.732 143.55 -27.5979 -143.403 -27.5979 313.129 GPRESSURE: 8364000 29.8454 261.514 -121.998 133.594 152.041 -35.7862 -162.712 24.0961 323.968 PRESSAVG: 8364000 14.3914 15.7886 -21.9 15.7886 5.68062 13.7807 -21.9 13.7808 0.536369 GPRESSAVG: 8364000 14.8533 16.4415 -21.8931 15.3386 5.53013 14.1538 -21.833 13.8285 0.23642 TIMING: 8364000 CPU: 22006.3, 0.00255087/step Wall: 22006.3, 0.00255087/step, 1.15923 hours remaining, 211.550781 MB of memory in use. ENERGY: 8364000 618.7188 1896.7397 1817.3313 104.0934 -212946.5801 18287.8252 0.0000 0.0000 34591.3339 -155630.5377 299.4598 -190221.8716 -155541.3777 300.4987 138.3714 168.6183 561960.8734 6.8694 6.8733 LDB: ============= START OF LOAD BALANCING ============== 22010.3 LDB: ============== END OF LOAD BALANCING =============== 22010.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22010.3 LDB: ============= START OF LOAD BALANCING ============== 22010.6 LDB: Largest compute 5796 load 0.024181 is 20.2% of average load 0.119866 LDB: Average compute 0.001365 is 1.1% of average load 0.119866 LDB: TIME 22010.6 LOAD: AVG 0.119866 MAX 0.161426 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.02 MB LDB: TIME 22010.6 LOAD: AVG 0.119866 MAX 0.161426 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: TIME 22010.6 LOAD: AVG 0.119866 MAX 0.161426 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22010.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22010.6 PRESSURE: 8365000 -24.1871 -84.2555 -49.7999 -84.256 36.3932 -49.379 -49.8011 -49.3783 10.5419 GPRESSURE: 8365000 20.6845 -43.7313 -64.8854 -120.276 37.4457 -108.485 -85.6261 -27.1481 66.7007 PRESSAVG: 8365000 20.3853 3.65613 10.3458 3.65612 -9.10284 -10.7082 10.3458 -10.7082 -2.06131 GPRESSAVG: 8365000 19.9983 3.33281 10.1031 3.96438 -9.18636 -11.0951 10.5779 -10.5917 -1.60679 TIMING: 8365000 CPU: 22008.9, 0.0025812/step Wall: 22008.9, 0.0025812/step, 1.1723 hours remaining, 211.019531 MB of memory in use. ENERGY: 8365000 637.7528 1888.4909 1828.5773 102.9497 -212784.5569 18139.8812 0.0000 0.0000 34350.8349 -155836.0702 297.3778 -190186.9051 -155741.9948 299.3548 7.5827 41.6103 562127.5468 3.0737 3.0684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8365000 WRITING COORDINATES TO RESTART FILE AT STEP 8365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8366000 -143.746 -6.50218 107.593 -6.50148 -397.76 24.9434 107.593 24.9438 -197.165 GPRESSURE: 8366000 -175.366 -34.6919 52.5749 69.509 -283.215 37.5897 99.6726 37.404 -171.499 PRESSAVG: 8366000 1.26704 17.4282 17.8675 17.4282 2.74327 19.5328 17.8675 19.5327 0.0968513 GPRESSAVG: 8366000 1.8882 17.3945 17.8793 17.2664 2.70836 19.7384 18.2349 19.4252 -0.593574 TIMING: 8366000 CPU: 22011.5, 0.00263338/step Wall: 22011.5, 0.00263338/step, 1.19526 hours remaining, 211.218750 MB of memory in use. ENERGY: 8366000 610.5049 1877.5281 1837.9757 102.2900 -212490.8599 17857.6141 0.0000 0.0000 34615.0604 -155589.8868 299.6652 -190204.9472 -155497.5987 299.4885 -246.2236 -210.0266 564605.7519 1.3691 1.3343 PRESSURE: 8367000 -138.145 -112.169 150.264 -112.17 167.935 81.7194 150.265 81.7198 -116.078 GPRESSURE: 8367000 -156.863 -127.19 152.341 -69.9827 214.711 -4.67521 175.495 123.572 -46.4333 PRESSAVG: 8367000 -4.75577 -23.4446 23.7179 -23.4446 4.07001 22.5271 23.7179 22.5271 -24.58 GPRESSAVG: 8367000 -5.41323 -23.3943 23.8687 -23.4348 3.99661 22.3249 23.5547 22.7189 -23.8479 TIMING: 8367000 CPU: 22014.1, 0.0025754/step Wall: 22014.1, 0.0025754/step, 1.16823 hours remaining, 211.218750 MB of memory in use. ENERGY: 8367000 648.2447 1924.0668 1800.7566 106.9752 -212580.6755 17986.2617 0.0000 0.0000 34568.8394 -155545.5310 299.2651 -190114.3704 -155449.9295 299.8060 -28.7625 3.8048 561973.2745 -8.4219 -8.4215 PRESSURE: 8368000 -150.206 -35.651 -67.8178 -35.6499 42.8799 -65.0064 -67.8173 -65.0057 80.0314 GPRESSURE: 8368000 -65.5235 -3.25629 -80.5426 -67.3427 59.5114 -9.51502 6.46705 -97.1696 80.5354 PRESSAVG: 8368000 -26.0473 9.73157 -2.92305 9.7316 28.4749 -16.9893 -2.923 -16.9893 3.71408 GPRESSAVG: 8368000 -25.8724 9.25834 -3.00356 10.045 28.3345 -16.565 -2.73131 -17.361 3.46055 TIMING: 8368000 CPU: 22016.7, 0.0025629/step Wall: 22016.7, 0.0025629/step, 1.16185 hours remaining, 211.218750 MB of memory in use. ENERGY: 8368000 680.5442 1949.9420 1820.1114 101.4306 -212927.7294 18176.8802 0.0000 0.0000 34678.7247 -155520.0965 300.2164 -190198.8211 -155420.7099 299.7057 -9.0984 24.8411 563175.3081 2.0472 1.9742 LDB: ============= START OF LOAD BALANCING ============== 22020.7 LDB: ============== END OF LOAD BALANCING =============== 22020.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22020.7 LDB: ============= START OF LOAD BALANCING ============== 22020.9 LDB: Largest compute 5796 load 0.024159 is 20.2% of average load 0.119756 LDB: Average compute 0.001354 is 1.1% of average load 0.119756 LDB: TIME 22020.9 LOAD: AVG 0.119756 MAX 0.167277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.926 MB LDB: TIME 22020.9 LOAD: AVG 0.119756 MAX 0.167277 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: TIME 22020.9 LOAD: AVG 0.119756 MAX 0.167277 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22020.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22021 PRESSURE: 8369000 -1.8455 -79.8141 105.407 -79.8148 -101.727 -96.5609 105.407 -96.5604 -219.828 GPRESSURE: 8369000 62.8005 -83.7109 81.7145 -96.2826 -78.7276 -72.9707 116.06 -74.8947 -204.431 PRESSAVG: 8369000 31.7588 -11.9053 0.355295 -11.9053 0.34444 22.2114 0.355275 22.2114 -19.6383 GPRESSAVG: 8369000 31.7188 -11.4781 0.740822 -11.8817 0.416863 22.046 -0.17922 22.3616 -19.7512 TIMING: 8369000 CPU: 22019.2, 0.00257555/step Wall: 22019.2, 0.00257555/step, 1.16687 hours remaining, 210.437500 MB of memory in use. ENERGY: 8369000 685.9583 1889.3191 1841.9781 101.9456 -212247.4137 17840.6625 0.0000 0.0000 34614.8746 -155272.6753 299.6636 -189887.5500 -155176.1956 300.0594 -107.8002 -73.4526 562657.4154 4.1550 4.1282 PRESSURE: 8370000 -188.085 216.341 -68.2524 216.342 68.8937 -106.437 -68.2528 -106.437 -332.958 GPRESSURE: 8370000 -143.486 144.15 -64.7995 291.21 9.99501 -188.355 -83.5089 -54.5406 -223.108 PRESSAVG: 8370000 -36.426 10.6455 27.4497 10.6455 20.3832 -11.3251 27.4496 -11.3251 20.8574 GPRESSAVG: 8370000 -36.5577 10.6511 27.4248 10.4917 20.3637 -11.4405 27.8456 -11.4407 21.1505 TIMING: 8370000 CPU: 22021.8, 0.00256611/step Wall: 22021.8, 0.00256611/step, 1.16188 hours remaining, 210.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8370000 650.9616 1875.4243 1844.8063 106.2363 -212138.5657 17717.5811 0.0000 0.0000 34640.7067 -155302.8494 299.8873 -189943.5561 -155215.9065 300.1767 -150.7165 -118.8666 563575.9984 1.6049 1.6522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8370000 WRITING COORDINATES TO RESTART FILE AT STEP 8370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8371000 223.589 -131.748 35.7583 -131.748 171.314 63.9189 35.7579 63.9181 291.171 GPRESSURE: 8371000 260.132 -153.505 -10.4276 -177.244 217.413 54.9174 179.303 77.319 299.155 PRESSAVG: 8371000 20.2342 -7.08486 43.11 -7.08489 -2.52668 -3.27165 43.11 -3.27162 -8.04675 GPRESSAVG: 8371000 20.043 -6.94996 42.7314 -7.28322 -2.51457 -2.978 43.2285 -3.27123 -8.16197 TIMING: 8371000 CPU: 22024.4, 0.0026001/step Wall: 22024.4, 0.0026001/step, 1.17655 hours remaining, 210.437500 MB of memory in use. ENERGY: 8371000 614.7878 1894.3159 1812.2730 109.6323 -213382.6085 18499.0617 0.0000 0.0000 34830.8096 -155621.7282 301.5330 -190452.5377 -155535.6246 299.9540 228.6914 258.8999 561177.4561 3.2202 3.1222 PRESSURE: 8372000 170.329 -53.2253 91.9834 -53.2245 164.63 -41.0957 91.9825 -41.0965 -248.123 GPRESSURE: 8372000 215.6 -43.4656 165.896 -42.142 210.112 -116.453 56.5126 6.88531 -237.172 PRESSAVG: 8372000 -30.3287 18.3765 -16.0612 18.3765 42.3636 7.67956 -16.0612 7.67956 9.19234 GPRESSAVG: 8372000 -30.0604 18.3387 -15.9628 18.4509 42.1996 7.39257 -16.137 7.84435 9.02406 TIMING: 8372000 CPU: 22027, 0.00257365/step Wall: 22027, 0.00257365/step, 1.16386 hours remaining, 210.437500 MB of memory in use. ENERGY: 8372000 673.8292 1892.5446 1866.2684 105.4528 -213165.4148 18319.5607 0.0000 0.0000 34561.8426 -155745.9164 299.2045 -190307.7590 -155662.6720 299.2426 28.9454 62.8466 562962.5213 7.0757 7.0544 LDB: ============= START OF LOAD BALANCING ============== 22031 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22031 LDB: =============== DONE WITH MIGRATION ================ 22031 LDB: ============= START OF LOAD BALANCING ============== 22031.3 LDB: Largest compute 5796 load 0.026159 is 21.8% of average load 0.119769 LDB: Average compute 0.001361 is 1.1% of average load 0.119769 LDB: TIME 22031.3 LOAD: AVG 0.119769 MAX 0.16432 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.926 MB LDB: TIME 22031.3 LOAD: AVG 0.119769 MAX 0.16432 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: TIME 22031.3 LOAD: AVG 0.119769 MAX 0.16432 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22031.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22031.3 PRESSURE: 8373000 43.4237 -60.3661 -42.5462 -60.3655 77.745 -79.0997 -42.5454 -79.1 -116.216 GPRESSURE: 8373000 48.3915 -4.97114 51.1336 -86.7422 182.332 -120.528 -108.465 -161.312 -138.255 PRESSAVG: 8373000 -22.1664 10.011 -0.992607 10.011 -9.76624 -40.019 -0.992625 -40.0191 25.3589 GPRESSAVG: 8373000 -22.024 10.2228 -0.593929 10.2845 -9.89724 -40.161 -1.03185 -40.1551 25.3447 TIMING: 8373000 CPU: 22029.6, 0.00258562/step Wall: 22029.6, 0.00258562/step, 1.16856 hours remaining, 211.207031 MB of memory in use. ENERGY: 8373000 682.3397 1904.9428 1806.1306 99.5682 -212943.4582 18265.3640 0.0000 0.0000 34595.9987 -155589.1143 299.5002 -190185.1129 -155497.4956 299.6004 1.6510 30.8230 563048.2317 -2.1912 -2.1922 PRESSURE: 8374000 -186.099 129.59 6.67206 129.591 -31.1911 100.231 6.673 100.23 89.9642 GPRESSURE: 8374000 -166.954 30.1497 -13.9393 146.706 -5.40165 105.907 8.21416 91.1369 145.868 PRESSAVG: 8374000 20.4303 3.4168 10.0664 3.41677 -23.5976 -6.51444 10.0665 -6.51449 3.68877 GPRESSAVG: 8374000 20.3372 3.43239 9.98934 2.94633 -23.5536 -6.22619 10.379 -6.67514 3.62428 TIMING: 8374000 CPU: 22032.1, 0.00257285/step Wall: 22032.1, 0.00257285/step, 1.16207 hours remaining, 211.207031 MB of memory in use. ENERGY: 8374000 650.5258 1881.9136 1828.9758 103.6813 -212838.0129 18048.7855 0.0000 0.0000 34536.9417 -155787.1893 298.9890 -190324.1310 -155691.9947 299.6031 -42.4418 -8.8292 561979.3210 0.1738 0.1360 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8375000 WRITING COORDINATES TO RESTART FILE AT STEP 8375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8375000 18.2122 106.794 -5.03473 106.794 12.9571 -19.9187 -5.03384 -19.9187 108.46 GPRESSURE: 8375000 72.2768 17.4477 -49.1976 90.3907 45.8338 23.5641 -0.239749 -1.25318 105.109 PRESSAVG: 8375000 5.81313 -2.07584 23.7787 -2.07584 1.38629 -13.2915 23.7787 -13.2915 -15.6898 GPRESSAVG: 8375000 5.45385 -2.47239 23.3865 -1.60657 1.58989 -13.7463 23.1998 -13.3212 -15.5485 TIMING: 8375000 CPU: 22034.7, 0.00258319/step Wall: 22034.7, 0.00258319/step, 1.16602 hours remaining, 211.207031 MB of memory in use. ENERGY: 8375000 667.9699 1921.3772 1822.3510 106.7966 -212857.7801 18192.0043 0.0000 0.0000 34574.5919 -155572.6892 299.3149 -190147.2811 -155470.2188 299.6872 46.5429 74.4064 561631.5454 -2.8301 -2.8349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8375000 WRITING VELOCITIES TO RESTART FILE AT STEP 8375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8376000 -71.7383 19.5933 194.097 19.5933 -106.816 133.906 194.098 133.906 -345.6 GPRESSURE: 8376000 -33.6098 -3.76509 97.485 -33.806 -68.1578 90.5234 240.499 72.0289 -319.367 PRESSAVG: 8376000 1.48647 -0.935383 -0.918084 -0.935364 12.864 7.78683 -0.918065 7.78683 8.7802 GPRESSAVG: 8376000 1.62638 -0.801509 -0.76998 -1.33634 12.8453 7.96425 -0.889113 7.5667 8.42432 TIMING: 8376000 CPU: 22037.3, 0.00257716/step Wall: 22037.3, 0.00257716/step, 1.16259 hours remaining, 211.207031 MB of memory in use. ENERGY: 8376000 665.1979 1875.5907 1803.9643 111.2368 -212783.2908 18008.0777 0.0000 0.0000 34394.5063 -155924.7171 297.7559 -190319.2234 -155828.1773 299.0174 -174.7181 -140.3781 562740.5560 7.7102 7.6320 LDB: ============= START OF LOAD BALANCING ============== 22041.3 LDB: ============== END OF LOAD BALANCING =============== 22041.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22041.3 LDB: ============= START OF LOAD BALANCING ============== 22041.6 LDB: Largest compute 5796 load 0.025154 is 21.0% of average load 0.119840 LDB: Average compute 0.001364 is 1.1% of average load 0.119840 LDB: TIME 22041.6 LOAD: AVG 0.11984 MAX 0.1637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 22041.6 LOAD: AVG 0.11984 MAX 0.1637 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 22041.6 LOAD: AVG 0.11984 MAX 0.1637 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22041.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22041.6 PRESSURE: 8377000 -165.443 -44.2682 -145.522 -44.2677 -90.1232 -51.0847 -145.522 -51.0819 -74.1129 GPRESSURE: 8377000 -116.346 -43.9017 -178.498 -53.3583 -27.9722 -41.2325 -131.692 -5.85241 -75.011 PRESSAVG: 8377000 -28.1017 10.1532 -13.2734 10.1533 21.9685 -18.0174 -13.2733 -18.0174 22.9773 GPRESSAVG: 8377000 -28.2245 10.068 -12.9256 10.5862 22.3039 -17.6441 -13.3486 -17.8714 22.7546 TIMING: 8377000 CPU: 22039.9, 0.0025725/step Wall: 22039.9, 0.0025725/step, 1.15977 hours remaining, 211.417969 MB of memory in use. ENERGY: 8377000 658.9177 1889.4891 1835.9375 108.6782 -213179.6976 18133.7764 0.0000 0.0000 34574.1087 -155978.7899 299.3107 -190552.8986 -155884.7028 298.8274 -109.8929 -73.1096 561511.8873 5.6147 5.6114 PRESSURE: 8378000 -64.8641 -44.4292 -16.6573 -44.4296 144.61 88.8011 -16.6569 88.8001 -199.286 GPRESSURE: 8378000 -28.4107 -29.7011 -41.7287 -108.252 208.343 -1.83097 -29.2419 140.392 -201.438 PRESSAVG: 8378000 -10.3227 -19.9266 -0.258946 -19.9266 -10.4868 33.2495 -0.258938 33.2495 12.2211 GPRESSAVG: 8378000 -10.197 -19.9578 -0.207454 -19.9936 -10.6565 33.1203 -0.404515 33.6638 12.436 TIMING: 8378000 CPU: 22042.4, 0.00256705/step Wall: 22042.4, 0.00256705/step, 1.1566 hours remaining, 211.621094 MB of memory in use. ENERGY: 8378000 631.0333 1899.8894 1833.5379 106.2516 -212727.7391 18047.5361 0.0000 0.0000 34573.1663 -155636.3245 299.3026 -190209.4908 -155543.2402 299.1120 -39.8466 -7.1686 560872.3092 -2.8628 -2.8058 PRESSURE: 8379000 8.25907 194.418 9.43339 194.417 -13.0268 162.373 9.43289 162.374 142.449 GPRESSURE: 8379000 85.8012 149.555 4.23974 155.147 8.87568 114.677 -33.0675 122.403 142.654 PRESSAVG: 8379000 -13.7146 2.06457 25.1071 2.06461 24.2092 -3.3703 25.1071 -3.37029 -3.20349 GPRESSAVG: 8379000 -13.5718 2.2861 24.5945 1.98605 24.2623 -3.25687 25.7743 -3.7927 -3.21514 TIMING: 8379000 CPU: 22045, 0.00255852/step Wall: 22045, 0.00255852/step, 1.15204 hours remaining, 211.621094 MB of memory in use. ENERGY: 8379000 636.4278 1837.9003 1854.2162 112.0761 -213284.0793 18406.8549 0.0000 0.0000 34368.0932 -156068.5108 297.5272 -190436.6040 -155968.1428 299.0704 45.8938 79.1104 562746.3004 2.4304 2.4918 PRESSURE: 8380000 -303.526 159.529 58.8102 159.529 -34.0473 -66.8652 58.809 -66.8647 -155.991 GPRESSURE: 8380000 -284.308 203.955 133.873 151.827 -6.98908 10.2956 -25.095 -53.3466 -114.259 PRESSAVG: 8380000 -11.5794 10.1886 14.3471 10.1885 -11.9577 0.685919 14.3471 0.685878 33.5251 GPRESSAVG: 8380000 -11.6869 10.1447 14.8762 10.3393 -12.0454 0.943045 14.1425 0.542242 33.4612 TIMING: 8380000 CPU: 22047.6, 0.00256527/step Wall: 22047.6, 0.00256527/step, 1.15437 hours remaining, 211.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8380000 672.7005 1816.9097 1817.6988 101.7453 -213185.1908 17859.2542 0.0000 0.0000 34630.1946 -156286.6878 299.7963 -190916.8823 -156192.4211 297.7514 -164.5214 -135.1853 560626.6897 3.3294 3.2430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8380000 WRITING COORDINATES TO RESTART FILE AT STEP 8380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22051.7 LDB: ============== END OF LOAD BALANCING =============== 22051.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22051.7 LDB: ============= START OF LOAD BALANCING ============== 22052 LDB: Largest compute 5796 load 0.025782 is 21.5% of average load 0.119826 LDB: Average compute 0.001360 is 1.1% of average load 0.119826 LDB: TIME 22052 LOAD: AVG 0.119826 MAX 0.160915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 22052 LOAD: AVG 0.119826 MAX 0.160915 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: TIME 22052 LOAD: AVG 0.119826 MAX 0.160915 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: ============== END OF LOAD BALANCING =============== 22052 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22052 PRESSURE: 8381000 -105.841 180.309 16.9654 180.309 -254.561 -72.6185 16.9651 -72.6191 -344.928 GPRESSURE: 8381000 -73.0922 235.418 27.8429 151.489 -209.658 -193.283 11.4419 -27.7386 -327.083 PRESSAVG: 8381000 -9.01881 9.63481 -9.07331 9.6348 24.0277 1.5768 -9.07329 1.57681 -12.8319 GPRESSAVG: 8381000 -8.75208 9.39722 -9.49049 10.215 24.0154 0.955452 -9.47076 1.96127 -12.9789 TIMING: 8381000 CPU: 22050.3, 0.00272915/step Wall: 22050.3, 0.00272915/step, 1.22736 hours remaining, 210.578125 MB of memory in use. ENERGY: 8381000 653.3347 1896.0495 1799.1055 108.0019 -212744.9444 17923.1923 0.0000 0.0000 34568.8206 -155796.4400 299.2649 -190365.2605 -155691.0825 297.6834 -235.1100 -203.2777 562944.1673 0.7257 0.7615 PRESSURE: 8382000 48.3144 -72.6932 11.0674 -72.6932 -246.879 -80.3716 11.0674 -80.3733 122.002 GPRESSURE: 8382000 41.0315 -54.587 -37.464 -112.69 -155.79 38.0588 52.3654 -59.168 143.989 PRESSAVG: 8382000 -11.4996 16.7288 -0.976384 16.7288 -5.64062 -5.02343 -0.976409 -5.02345 11.4743 GPRESSAVG: 8382000 -11.4598 16.3679 -0.966301 16.8045 -5.51838 -4.51688 -0.797717 -4.93759 11.3793 TIMING: 8382000 CPU: 22052.9, 0.00256791/step Wall: 22052.9, 0.00256791/step, 1.15413 hours remaining, 210.578125 MB of memory in use. ENERGY: 8382000 636.9765 1908.9533 1859.9838 95.0638 -212587.0204 17862.3704 0.0000 0.0000 34420.7836 -155802.8890 297.9834 -190223.6726 -155714.8706 298.6986 -25.5208 9.7433 561213.8324 -1.8886 -1.8663 PRESSURE: 8383000 -109.15 28.0291 155.684 28.0304 -29.2241 26.7813 155.684 26.781 -218.947 GPRESSURE: 8383000 -66.3518 -18.5299 85.88 40.0387 -53.8614 0.509403 99.4495 -31.457 -141.167 PRESSAVG: 8383000 22.6008 -36.8909 4.50618 -36.8909 -32.3471 -13.6033 4.5062 -13.6033 11.331 GPRESSAVG: 8383000 22.7638 -36.3221 4.50328 -37.299 -32.6282 -13.8614 4.50146 -13.6005 11.6194 TIMING: 8383000 CPU: 22055.4, 0.00257233/step Wall: 22055.4, 0.00257233/step, 1.15541 hours remaining, 210.578125 MB of memory in use. ENERGY: 8383000 628.3102 1894.6924 1837.8769 126.3122 -212795.6571 18138.2184 0.0000 0.0000 34458.7411 -155711.5059 298.3120 -190170.2470 -155617.0901 298.8392 -119.1071 -87.1267 563159.3064 0.5283 0.5850 PRESSURE: 8384000 -105.994 -15.5139 -18.4717 -15.512 91.9232 111.134 -18.4708 111.135 -169.085 GPRESSURE: 8384000 -26.5157 -4.53248 -2.91212 17.4285 133.263 131.436 -54.4369 143.035 -187.231 PRESSAVG: 8384000 -18.1228 10.8538 -4.37373 10.8538 0.365879 33.0556 -4.37376 33.0556 31.192 GPRESSAVG: 8384000 -18.3281 11.0911 -3.73829 10.2953 0.639389 33.4288 -4.7139 32.705 31.2368 TIMING: 8384000 CPU: 22058, 0.00257622/step Wall: 22058, 0.00257622/step, 1.15644 hours remaining, 210.578125 MB of memory in use. ENERGY: 8384000 664.5028 1854.4877 1836.1910 113.3091 -213019.4041 18376.0230 0.0000 0.0000 34652.5899 -155522.3006 299.9901 -190174.8904 -155426.8118 299.3558 -61.0519 -26.8279 564156.1888 4.4783 4.5160 LDB: ============= START OF LOAD BALANCING ============== 22062 LDB: ============== END OF LOAD BALANCING =============== 22062 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22062 LDB: ============= START OF LOAD BALANCING ============== 22062.3 LDB: Largest compute 5796 load 0.026514 is 22.1% of average load 0.119859 LDB: Average compute 0.001358 is 1.1% of average load 0.119859 LDB: TIME 22062.3 LOAD: AVG 0.119859 MAX 0.166883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 22062.3 LOAD: AVG 0.119859 MAX 0.166883 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 22062.3 LOAD: AVG 0.119859 MAX 0.166883 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 22062.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22062.3 PRESSURE: 8385000 4.41405 -142.382 80.947 -142.382 26.3206 -77.5485 80.9486 -77.5484 167.585 GPRESSURE: 8385000 31.4413 -169.929 96.467 -64.6631 113.659 -82.4098 67.1367 -21.6045 157.105 PRESSAVG: 8385000 -9.33926 -3.22394 -14.2486 -3.22395 23.9424 0.894508 -14.2487 0.894603 -13.9314 GPRESSAVG: 8385000 -9.32337 -3.8213 -15.0987 -2.41847 23.6897 0.566842 -14.0267 1.19011 -13.9314 TIMING: 8385000 CPU: 22060.6, 0.00258727/step Wall: 22060.6, 0.00258727/step, 1.16068 hours remaining, 211.089844 MB of memory in use. ENERGY: 8385000 652.8850 1899.1165 1860.3531 107.4349 -212780.1254 18233.7384 0.0000 0.0000 34544.5822 -155482.0152 299.0551 -190026.5974 -155386.8787 299.7352 66.1066 100.7350 561298.0527 0.2239 0.1450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8385000 WRITING COORDINATES TO RESTART FILE AT STEP 8385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8386000 -46.976 -4.31383 169.301 -4.31291 9.74148 -178.059 169.302 -178.058 106.622 GPRESSURE: 8386000 8.80153 -7.74063 143.028 31.6802 7.51736 -225.484 58.059 -131.662 144.694 PRESSAVG: 8386000 -15.4729 42.4345 -12.4019 42.4345 28.1786 21.2039 -12.4019 21.2039 1.82836 GPRESSAVG: 8386000 -15.3265 42.4078 -12.2848 42.231 28.1017 21.7139 -12.4099 21.305 1.81438 TIMING: 8386000 CPU: 22063.2, 0.00264054/step Wall: 22063.2, 0.00264054/step, 1.18384 hours remaining, 211.347656 MB of memory in use. ENERGY: 8386000 637.5413 1911.0603 1858.2276 106.9516 -212810.4228 18241.4773 0.0000 0.0000 34487.2092 -155567.9555 298.5584 -190055.1646 -155476.1962 299.7270 23.1292 53.6708 562373.8294 4.8447 4.8632 PRESSURE: 8387000 90.0227 43.6988 -58.4732 43.6988 -65.069 -1.11178 -58.473 -1.11078 106.114 GPRESSURE: 8387000 77.4226 42.2304 -33.5879 90.1416 11.2423 -15.8425 -4.5818 -181.08 146.752 PRESSAVG: 8387000 13.5877 -3.15991 -6.01066 -3.15991 -20.9376 -18.8779 -6.01064 -18.8779 29.2062 GPRESSAVG: 8387000 13.6 -2.82216 -6.10164 -3.59448 -21.1145 -19.2251 -5.43938 -18.6271 29.2708 TIMING: 8387000 CPU: 22065.8, 0.00257111/step Wall: 22065.8, 0.00257111/step, 1.152 hours remaining, 211.347656 MB of memory in use. ENERGY: 8387000 663.5507 1803.3228 1848.7608 107.3164 -212781.0825 18158.0164 0.0000 0.0000 34302.3115 -155897.8039 296.9577 -190200.1154 -155797.6851 299.2187 43.6891 78.4724 560328.0529 7.2854 7.2521 PRESSURE: 8388000 115.565 192.827 33.3219 192.827 47.0341 87.8953 33.3231 87.8951 52.4929 GPRESSURE: 8388000 164.357 244.728 66.7497 179.024 89.1315 155.676 53.0466 43.3649 56.0479 PRESSAVG: 8388000 20.8594 10.7857 -4.92814 10.7856 -16.7243 10.923 -4.92813 10.923 -5.16919 GPRESSAVG: 8388000 20.904 10.8996 -4.85377 10.876 -16.8588 11.3737 -5.07314 10.5615 -5.19059 TIMING: 8388000 CPU: 22068.4, 0.00256972/step Wall: 22068.4, 0.00256972/step, 1.15066 hours remaining, 211.347656 MB of memory in use. ENERGY: 8388000 656.2149 1857.4647 1822.1865 117.8546 -213376.0085 18331.1214 0.0000 0.0000 34707.1680 -155883.9983 300.4626 -190591.1663 -155797.2332 298.6113 71.6972 103.1788 560851.0852 -0.3447 -0.3818 LDB: ============= START OF LOAD BALANCING ============== 22072.4 LDB: ============== END OF LOAD BALANCING =============== 22072.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22072.4 LDB: ============= START OF LOAD BALANCING ============== 22072.7 LDB: Largest compute 5796 load 0.026453 is 22.1% of average load 0.119865 LDB: Average compute 0.001362 is 1.1% of average load 0.119865 LDB: TIME 22072.7 LOAD: AVG 0.119865 MAX 0.163066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.629 MB LDB: TIME 22072.7 LOAD: AVG 0.119865 MAX 0.163066 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.832 MB LDB: TIME 22072.7 LOAD: AVG 0.119865 MAX 0.163066 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22072.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22072.7 PRESSURE: 8389000 -195.496 -54.1726 45.2838 -54.1732 -69.0045 29.0468 45.2832 29.0469 36.1436 GPRESSURE: 8389000 -168.463 -28.7021 59.716 -170.469 -41.3218 18.4424 38.9584 133.575 85.7477 PRESSAVG: 8389000 -4.10589 15.6613 7.278 15.6613 27.9192 15.9992 7.27796 15.9992 -9.08414 GPRESSAVG: 8389000 -4.20812 15.5028 6.989 15.7302 28.2904 15.6452 7.51016 16.5764 -9.33654 TIMING: 8389000 CPU: 22071, 0.0025832/step Wall: 22071, 0.0025832/step, 1.15598 hours remaining, 209.351562 MB of memory in use. ENERGY: 8389000 621.1298 1885.5980 1847.6821 90.9579 -213126.4167 18179.5497 0.0000 0.0000 34749.0182 -155752.4809 300.8249 -190501.4991 -155649.6696 299.0112 -76.1188 -41.3455 563532.5611 4.9097 4.9152 PRESSURE: 8390000 -69.9582 -123.073 -44.2723 -123.073 -246.02 173.669 -44.2721 173.67 191.047 GPRESSURE: 8390000 -62.5162 -78.4635 0.894501 -168.039 -182.136 132.617 -126.596 214.405 221.308 PRESSAVG: 8390000 -17.5171 4.62847 15.7827 4.62849 1.23943 -2.69816 15.7827 -2.69813 2.14428 GPRESSAVG: 8390000 -17.6368 4.92324 15.7653 4.63381 1.02388 -2.77999 15.6235 -2.76925 2.35979 TIMING: 8390000 CPU: 22073.5, 0.00257893/step Wall: 22073.5, 0.00257893/step, 1.15335 hours remaining, 209.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8390000 634.7115 1870.1832 1820.9875 109.4841 -212672.8710 18193.5349 0.0000 0.0000 34488.6587 -155555.3110 298.5710 -190043.9698 -155459.5306 299.1497 -41.6434 -7.7812 564744.3091 -4.7111 -4.7510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8390000 WRITING COORDINATES TO RESTART FILE AT STEP 8390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8391000 109.743 -25.8742 -47.5268 -25.8734 112.48 -231.449 -47.5279 -231.45 -403.712 GPRESSURE: 8391000 106.973 45.8663 -96.8254 -88.593 171.907 -289.563 -66.6446 -155.392 -340.105 PRESSAVG: 8391000 11.9337 31.9342 0.794387 31.9342 -9.06522 -17.4801 0.794414 -17.4801 -4.72945 GPRESSAVG: 8391000 11.7879 31.5634 0.855786 32.088 -8.92807 -17.1878 0.635227 -17.2834 -4.71446 TIMING: 8391000 CPU: 22076.1, 0.00260185/step Wall: 22076.1, 0.00260185/step, 1.16288 hours remaining, 209.351562 MB of memory in use. ENERGY: 8391000 652.9841 1823.5853 1803.7478 110.8442 -212719.6187 18118.3072 0.0000 0.0000 34304.6252 -155905.5249 296.9778 -190210.1501 -155808.0160 298.8597 -60.4964 -20.4083 563346.4469 -0.6203 -0.6182 PRESSURE: 8392000 -149.848 -207.603 9.16858 -207.604 -272.659 -46.7507 9.16878 -46.7492 -371.164 GPRESSURE: 8392000 -141.598 -148.398 69.1912 -290.797 -237.289 -96.782 -14.2688 42.9101 -310.547 PRESSAVG: 8392000 15.7764 0.756205 -39.602 0.756227 -2.00439 -38.6727 -39.602 -38.6726 1.32424 GPRESSAVG: 8392000 15.7326 0.1613 -39.5641 1.17207 -1.98544 -38.9368 -39.4643 -38.8258 1.03013 TIMING: 8392000 CPU: 22078.7, 0.00257295/step Wall: 22078.7, 0.00257295/step, 1.14925 hours remaining, 209.351562 MB of memory in use. ENERGY: 8392000 658.4336 1871.6368 1832.4757 102.1565 -212844.9742 18042.4205 0.0000 0.0000 34330.1164 -156007.7347 297.1985 -190337.8511 -155912.9040 298.4767 -264.5568 -229.8112 563414.4382 5.0321 4.9258 LDB: ============= START OF LOAD BALANCING ============== 22082.7 LDB: ============== END OF LOAD BALANCING =============== 22082.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22082.7 LDB: ============= START OF LOAD BALANCING ============== 22083 LDB: Largest compute 5796 load 0.026356 is 22.0% of average load 0.119772 LDB: Average compute 0.001358 is 1.1% of average load 0.119772 LDB: TIME 22083 LOAD: AVG 0.119772 MAX 0.166619 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.148 MB LDB: TIME 22083 LOAD: AVG 0.119772 MAX 0.166619 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 22083 LOAD: AVG 0.119772 MAX 0.166619 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: ============== END OF LOAD BALANCING =============== 22083 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22083 PRESSURE: 8393000 47.3693 124.862 -92.1778 124.861 343.824 -32.6044 -92.1765 -32.6037 114.43 GPRESSURE: 8393000 141.831 122.297 -115.019 159.356 337.302 -17.0426 -55.3504 -67.0744 131.277 PRESSAVG: 8393000 -9.71457 -9.32938 -1.65786 -9.3294 8.61033 9.19903 -1.65784 9.19899 -12.5782 GPRESSAVG: 8393000 -9.1557 -8.76273 -2.18997 -9.66136 8.23217 9.20904 -1.48925 9.32502 -12.6967 TIMING: 8393000 CPU: 22081.3, 0.00258172/step Wall: 22081.3, 0.00258172/step, 1.15245 hours remaining, 210.578125 MB of memory in use. ENERGY: 8393000 641.7254 1836.9194 1835.5379 107.7494 -213188.1193 18389.5041 0.0000 0.0000 34556.0457 -155820.6374 299.1543 -190376.6832 -155721.4575 298.5488 168.5409 203.4700 561385.4313 -4.5608 -4.5401 PRESSURE: 8394000 228.156 85.69 -155.386 85.689 -178.155 101.775 -155.387 101.775 -28.5736 GPRESSURE: 8394000 238.431 97.263 -109.238 49.4193 -155.024 94.6982 -139.092 120.42 43.0659 PRESSAVG: 8394000 -25.9848 -16.7467 -15.9842 -16.7467 -17.1713 5.55916 -15.9842 5.55921 24.6865 GPRESSAVG: 8394000 -26.4168 -16.7377 -15.4773 -16.4868 -17.1493 5.47481 -16.5764 5.38217 24.6901 TIMING: 8394000 CPU: 22083.9, 0.00257204/step Wall: 22083.9, 0.00257204/step, 1.14741 hours remaining, 210.781250 MB of memory in use. ENERGY: 8394000 656.0338 1899.1401 1795.9642 104.2398 -213014.8775 18065.1552 0.0000 0.0000 34751.0083 -155743.3360 300.8421 -190494.3443 -155653.7677 299.0726 7.1427 42.1577 561455.5725 -6.1566 -6.2920 PRESSURE: 8395000 -38.2874 -145.529 86.4682 -145.531 -179.716 45.3305 86.4681 45.3317 -115.784 GPRESSURE: 8395000 10.1664 -244.632 55.8807 -115.058 -185.117 61.0425 32.5398 53.8232 -57.2422 PRESSAVG: 8395000 10.8104 2.17984 8.59747 2.17983 -14.0325 -14.0475 8.59747 -14.0476 8.87357 GPRESSAVG: 8395000 11.0876 2.23632 8.71701 2.11163 -13.8662 -14.332 8.5814 -14.1153 8.69059 TIMING: 8395000 CPU: 22086.4, 0.00257536/step Wall: 22086.4, 0.00257536/step, 1.14818 hours remaining, 210.781250 MB of memory in use. ENERGY: 8395000 655.7524 1886.5529 1837.8430 110.5831 -213423.9652 18173.0946 0.0000 0.0000 34449.5989 -156310.5403 298.2328 -190760.1393 -156214.3096 298.3805 -111.2624 -77.3975 560467.8385 1.8838 1.9707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8395000 WRITING COORDINATES TO RESTART FILE AT STEP 8395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8396000 -357.724 4.26157 -96.8599 4.26119 166.933 -14.2681 -96.8601 -14.2679 9.10138 GPRESSURE: 8396000 -303.594 -9.55633 -58.7005 27.2821 184.221 23.881 -84.6269 -82.3567 46.518 PRESSAVG: 8396000 4.20001 -17.9042 -24.5672 -17.9042 -6.64964 -12.6635 -24.5672 -12.6635 19.0492 GPRESSAVG: 8396000 4.0772 -18.2905 -24.347 -17.5693 -6.60457 -12.6883 -24.73 -12.5953 19.2598 TIMING: 8396000 CPU: 22089.1, 0.00261986/step Wall: 22089.1, 0.00261986/step, 1.16729 hours remaining, 210.781250 MB of memory in use. ENERGY: 8396000 636.3862 1878.2729 1820.0784 96.2933 -213418.8236 18324.1540 0.0000 0.0000 34250.9805 -156412.6582 296.5134 -190663.6388 -156322.4607 297.5837 -60.5632 -24.2850 562593.7577 5.5332 5.5775 LDB: ============= START OF LOAD BALANCING ============== 22093.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22093.1 LDB: =============== DONE WITH MIGRATION ================ 22093.1 LDB: ============= START OF LOAD BALANCING ============== 22093.3 LDB: Largest compute 5796 load 0.026299 is 21.9% of average load 0.119856 LDB: Average compute 0.001360 is 1.1% of average load 0.119856 LDB: TIME 22093.4 LOAD: AVG 0.119856 MAX 0.162359 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.484 MB LDB: TIME 22093.4 LOAD: AVG 0.119856 MAX 0.162359 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: TIME 22093.4 LOAD: AVG 0.119856 MAX 0.162359 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22093.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22093.4 PRESSURE: 8397000 39.7487 -304.122 61.6915 -304.123 -66.8631 -77.9765 61.6905 -77.9757 250.32 GPRESSURE: 8397000 70.3282 -274.64 15.4336 -306.633 -75.7908 -29.2585 26.842 -108.145 304.626 PRESSAVG: 8397000 -26.708 -11.7869 16.7322 -11.7869 18.197 -9.22332 16.7323 -9.22335 14.4447 GPRESSAVG: 8397000 -26.7838 -11.7416 16.2647 -11.6745 17.9423 -9.13986 17.0261 -9.2947 14.4884 TIMING: 8397000 CPU: 22091.7, 0.00259092/step Wall: 22091.7, 0.00259092/step, 1.15368 hours remaining, 212.046875 MB of memory in use. ENERGY: 8397000 637.6793 1873.7970 1844.7906 110.4800 -213376.8840 18162.7699 0.0000 0.0000 34462.1755 -156285.1916 298.3417 -190747.3671 -156185.5855 297.5124 74.4018 99.7211 559240.5607 1.9779 1.8823 PRESSURE: 8398000 -69.4325 -10.5158 -88.4171 -10.5157 107.381 64.4454 -88.4188 64.4461 196.801 GPRESSURE: 8398000 -63.6349 10.6777 -98.2123 43.4145 125.392 14.3791 -76.9592 62.9164 267.346 PRESSAVG: 8398000 14.8397 7.87134 -37.9509 7.87133 -16.9791 25.3741 -37.9509 25.3742 14.4729 GPRESSAVG: 8398000 14.8524 7.70277 -38.1214 7.89135 -16.7319 25.4273 -38.315 25.3043 14.1881 TIMING: 8398000 CPU: 22094.2, 0.00257707/step Wall: 22094.2, 0.00257707/step, 1.14679 hours remaining, 212.250000 MB of memory in use. ENERGY: 8398000 636.9213 1865.8615 1821.1930 106.6563 -213269.8338 18381.7491 0.0000 0.0000 34624.6369 -155832.8157 299.7481 -190457.4526 -155735.5806 298.2666 78.2499 109.7008 561866.1166 4.1112 4.1029 PRESSURE: 8399000 -254.252 115.679 95.7494 115.679 -194.563 109.97 95.7488 109.97 -265.964 GPRESSURE: 8399000 -234.998 68.502 144.186 156.01 -131.347 153.438 75.7852 127.81 -240.065 PRESSAVG: 8399000 5.51316 19.3483 14.601 19.3483 -9.95211 -23.7515 14.6009 -23.7514 -5.11939 GPRESSAVG: 8399000 5.80963 19.8528 14.8444 19.0177 -10.1298 -23.8659 14.5575 -23.7816 -5.11604 TIMING: 8399000 CPU: 22096.8, 0.00257559/step Wall: 22096.8, 0.00257559/step, 1.14542 hours remaining, 212.250000 MB of memory in use. ENERGY: 8399000 653.4069 1899.6008 1851.5025 109.0926 -212706.9359 17715.0766 0.0000 0.0000 34817.2558 -155661.0007 301.4157 -190478.2565 -155569.2611 299.1281 -238.2598 -202.1365 563089.6496 -3.1861 -3.1454 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8400000 WRITING COORDINATES TO RESTART FILE AT STEP 8400000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8400000 -36.7198 -38.5369 135.632 -38.5372 111.979 -31.059 135.631 -31.0577 174.237 GPRESSURE: 8400000 78.3045 -79.1606 155.833 -54.65 77.4579 -56.7438 65.1537 -51.7467 192.957 PRESSAVG: 8400000 24.6296 13.1532 -10.3364 13.1532 -4.80203 28.8128 -10.3364 28.8128 -19.6203 GPRESSAVG: 8400000 24.5541 13.0297 -10.3458 13.3556 -4.70144 28.9337 -9.95109 28.6171 -19.983 TIMING: 8400000 CPU: 22099.4, 0.00260377/step Wall: 22099.4, 0.00260377/step, 1.15723 hours remaining, 212.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8400000 653.8363 1850.2549 1832.4898 118.3618 -213181.0663 18314.8464 0.0000 0.0000 34781.5106 -155629.7664 301.1062 -190411.2771 -155535.6716 300.0131 83.1656 116.2399 560293.3125 0.0691 -0.0435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400000 WRITING VELOCITIES TO RESTART FILE AT STEP 8400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22103.4 LDB: ============== END OF LOAD BALANCING =============== 22103.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22103.4 LDB: ============= START OF LOAD BALANCING ============== 22103.7 LDB: Largest compute 5796 load 0.026310 is 22.0% of average load 0.119779 LDB: Average compute 0.001362 is 1.1% of average load 0.119779 LDB: TIME 22103.7 LOAD: AVG 0.119779 MAX 0.163692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.887 MB LDB: TIME 22103.7 LOAD: AVG 0.119779 MAX 0.163692 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 22103.7 LOAD: AVG 0.119779 MAX 0.163692 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22103.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22103.7 PRESSURE: 8401000 -92.79 -8.13697 62.1353 -8.13806 136.495 -98.8462 62.1355 -98.8456 135.581 GPRESSURE: 8401000 -98.9212 42.4791 57.8755 -106.784 131.351 -25.6281 94.6144 -97.1239 238.883 PRESSAVG: 8401000 -37.5498 0.251447 7.25649 0.251453 2.67809 42.2959 7.2565 42.2959 33.4191 GPRESSAVG: 8401000 -37.819 -0.243137 7.5384 0.584783 2.8075 42.2843 7.43009 42.4947 33.4348 TIMING: 8401000 CPU: 22102, 0.00259454/step Wall: 22102, 0.00259454/step, 1.15241 hours remaining, 209.863281 MB of memory in use. ENERGY: 8401000 649.6985 1990.9169 1810.2369 105.4475 -212974.8359 18105.8332 0.0000 0.0000 34584.4667 -155728.2362 299.4004 -190312.7029 -155638.8033 300.2358 59.7620 90.4377 559911.1350 -0.4842 -0.5255 PRESSURE: 8402000 67.9487 -34.3365 -159.12 -34.3382 -268.517 24.8081 -159.119 24.8092 28.8043 GPRESSURE: 8402000 101.425 -19.2176 -117.969 -73.3771 -243.278 -13.8044 -172.126 -3.13081 68.0315 PRESSAVG: 8402000 4.8822 -8.86419 15.2629 -8.86422 -4.21934 -22.1556 15.2629 -22.1555 6.39112 GPRESSAVG: 8402000 4.78471 -8.297 15.0453 -9.48198 -4.32985 -21.9777 15.614 -22.1987 6.97107 TIMING: 8402000 CPU: 22104.6, 0.00257203/step Wall: 22104.6, 0.00257203/step, 1.1417 hours remaining, 209.863281 MB of memory in use. ENERGY: 8402000 623.5959 1928.6667 1830.8378 101.7270 -212633.5371 18011.5460 0.0000 0.0000 34727.8639 -155409.2998 300.6418 -190137.1637 -155308.5573 299.9008 -57.2547 -24.6073 562003.0115 2.3513 2.4753 PRESSURE: 8403000 -217.924 82.2355 56.3491 82.236 70.7461 -35.9993 56.3498 -36.0004 19.7249 GPRESSURE: 8403000 -202.221 119.873 78.3865 83.3498 90.7186 -87.5281 4.32047 12.78 70.1651 PRESSAVG: 8403000 -12.5289 8.20007 5.27217 8.20011 5.56197 13.6066 5.27217 13.6066 4.08636 GPRESSAVG: 8403000 -12.2056 7.67912 5.19635 8.55163 5.4594 13.1905 5.31016 14.096 3.91685 TIMING: 8403000 CPU: 22107.1, 0.00256714/step Wall: 22107.1, 0.00256714/step, 1.13881 hours remaining, 209.863281 MB of memory in use. ENERGY: 8403000 632.0355 1900.7036 1822.6819 113.9330 -212778.4547 18053.2999 0.0000 0.0000 34608.7327 -155647.0682 299.6105 -190255.8009 -155560.7264 299.3913 -42.4844 -13.7791 561443.8133 -0.9602 -0.9431 PRESSURE: 8404000 42.9548 136.338 63.4642 136.337 -103.88 -83.6417 63.4636 -83.6429 114.053 GPRESSURE: 8404000 104.892 113.188 82.9479 77.9543 -69.1165 -10.8298 69.9476 -59.6159 120.293 PRESSAVG: 8404000 6.5922 18.1676 -5.06965 18.1675 13.8568 13.4703 -5.06964 13.4703 0.298146 GPRESSAVG: 8404000 6.74332 17.8092 -5.30995 18.5432 14.1636 13.8236 -4.97229 13.3874 0.085577 TIMING: 8404000 CPU: 22109.7, 0.00257138/step Wall: 22109.7, 0.00257138/step, 1.13998 hours remaining, 209.863281 MB of memory in use. ENERGY: 8404000 656.6419 1883.3847 1833.6914 109.3163 -213160.5917 18382.2539 0.0000 0.0000 34627.2247 -155668.0788 299.7705 -190295.3036 -155574.4651 299.9210 17.7092 52.0228 564279.3848 6.9157 6.9975 LDB: ============= START OF LOAD BALANCING ============== 22113.7 LDB: ============== END OF LOAD BALANCING =============== 22113.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22113.7 LDB: ============= START OF LOAD BALANCING ============== 22114 LDB: Largest compute 5796 load 0.024176 is 20.2% of average load 0.119834 LDB: Average compute 0.001365 is 1.1% of average load 0.119834 LDB: TIME 22114 LOAD: AVG 0.119834 MAX 0.158781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 22114 LOAD: AVG 0.119834 MAX 0.158781 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: TIME 22114 LOAD: AVG 0.119834 MAX 0.158781 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: ============== END OF LOAD BALANCING =============== 22114 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22114 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8405000 WRITING COORDINATES TO RESTART FILE AT STEP 8405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8405000 141.615 -17.7414 84.0105 -17.7409 -287.758 94.3321 84.0097 94.332 306.773 GPRESSURE: 8405000 134.287 -7.43061 100.531 26.4965 -224.183 87.8182 45.2221 -11.0729 349.865 PRESSAVG: 8405000 12.3685 -30.9183 -6.58362 -30.9183 -8.79398 0.197317 -6.58364 0.19733 12.5013 GPRESSAVG: 8405000 12.1937 -30.5186 -6.09199 -31.3911 -8.7157 0.190488 -6.78728 -0.0290923 12.5113 TIMING: 8405000 CPU: 22112.3, 0.00259856/step Wall: 22112.3, 0.00259856/step, 1.15131 hours remaining, 211.292969 MB of memory in use. ENERGY: 8405000 624.8050 1869.6732 1811.6773 108.6525 -212514.2135 18013.8102 0.0000 0.0000 34426.1845 -155659.4108 298.0301 -190085.5954 -155564.1695 299.2882 53.5434 86.6565 562093.8992 5.3586 5.3298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8405000 PRESSURE: 8406000 -115.188 32.0974 -216.468 32.097 -342.765 236.383 -216.468 236.385 -171.052 GPRESSURE: 8406000 -81.1946 -14.6405 -215.152 -13.8345 -313.122 135.995 -216.52 184.051 -131.429 PRESSAVG: 8406000 3.21161 33.8418 16.5734 33.8419 0.422007 38.9821 16.5734 38.9821 -13.2032 GPRESSAVG: 8406000 3.12823 34.1006 16.0434 33.5952 0.332179 39.2817 16.8555 38.6572 -13.1436 TIMING: 8406000 CPU: 22114.9, 0.00256827/step Wall: 22114.9, 0.00256827/step, 1.13717 hours remaining, 211.292969 MB of memory in use. ENERGY: 8406000 687.3505 1922.1132 1819.5530 116.5913 -212579.7691 17992.2245 0.0000 0.0000 34511.0302 -155530.9064 298.7646 -190041.9365 -155435.7638 299.2555 -209.6681 -175.2486 563184.9302 -3.1899 -3.2277 PRESSURE: 8407000 80.9993 72.5288 -59.7547 72.5292 -139.383 -169.152 -59.7548 -169.151 20.6744 GPRESSURE: 8407000 73.4113 -21.7867 -64.4395 108.14 -87.0351 -159.066 -34.7596 -226.099 84.3923 PRESSAVG: 8407000 -13.878 13.7188 26.5301 13.7188 3.51371 -8.97911 26.5302 -8.97909 25.571 GPRESSAVG: 8407000 -13.8695 13.585 27.0312 14.158 3.82009 -8.72183 26.1707 -9.03962 25.3363 TIMING: 8407000 CPU: 22117.4, 0.00256208/step Wall: 22117.4, 0.00256208/step, 1.13372 hours remaining, 211.292969 MB of memory in use. ENERGY: 8407000 635.9053 1956.2482 1816.8475 133.3027 -212989.1717 18282.5097 0.0000 0.0000 34536.9146 -155627.4437 298.9887 -190164.3584 -155537.5769 300.0252 -12.5697 23.5895 562282.3875 5.0689 5.0956 PRESSURE: 8408000 -166.224 -121.486 141.904 -121.487 -157.724 121.328 141.904 121.329 181.66 GPRESSURE: 8408000 -82.6851 -61.6459 117.075 -148.888 -158.79 83.5402 153.576 155.815 193.424 PRESSAVG: 8408000 -3.16729 -19.2979 -21.2103 -19.2979 -16.6475 0.630654 -21.2103 0.630717 16.0813 GPRESSAVG: 8408000 -3.4793 -19.7599 -20.9992 -19.2395 -16.5678 0.13509 -21.0544 0.624405 16.2313 TIMING: 8408000 CPU: 22120, 0.00257392/step Wall: 22120, 0.00257392/step, 1.13825 hours remaining, 211.292969 MB of memory in use. ENERGY: 8408000 652.6060 1886.9627 1845.8824 114.8020 -213316.7879 18388.4999 0.0000 0.0000 34531.7680 -155896.2669 298.9442 -190428.0349 -155802.7329 298.8341 -47.4294 -16.0170 561839.2994 -1.2445 -1.2719 LDB: ============= START OF LOAD BALANCING ============== 22124 LDB: ============== END OF LOAD BALANCING =============== 22124 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22124 LDB: ============= START OF LOAD BALANCING ============== 22124.3 LDB: Largest compute 5796 load 0.025298 is 21.1% of average load 0.119890 LDB: Average compute 0.001363 is 1.1% of average load 0.119890 LDB: TIME 22124.3 LOAD: AVG 0.11989 MAX 0.159227 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 22124.3 LOAD: AVG 0.11989 MAX 0.159227 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: TIME 22124.3 LOAD: AVG 0.11989 MAX 0.159227 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: ============== END OF LOAD BALANCING =============== 22124.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22124.3 PRESSURE: 8409000 -12.1306 -67.7005 -135.967 -67.6993 -261.521 -6.3603 -135.967 -6.35973 76.4443 GPRESSURE: 8409000 -29.701 35.6621 -176.528 -125.009 -159.237 -4.3817 -147.831 -17.772 96.0106 PRESSAVG: 8409000 26.8793 5.14738 -1.35358 5.14737 -16.0305 20.7732 -1.35361 20.7732 -3.45601 GPRESSAVG: 8409000 26.8363 5.30287 -2.14955 5.00044 -16.2277 20.9495 -1.1201 21.1322 -3.04674 TIMING: 8409000 CPU: 22122.6, 0.0025846/step Wall: 22122.6, 0.0025846/step, 1.14225 hours remaining, 210.765625 MB of memory in use. ENERGY: 8409000 671.5407 1952.1426 1833.4296 100.6671 -213279.6330 18193.7038 0.0000 0.0000 34622.6017 -155905.5475 299.7305 -190528.1492 -155805.5994 298.6680 -65.7357 -30.9759 559802.3406 2.4643 2.5206 PRESSURE: 8410000 8.69111 -63.0005 82.4428 -63.0001 -171.676 -14.8486 82.4424 -14.8494 -142.5 GPRESSURE: 8410000 27.5406 -51.1279 120.259 -65.4674 -141.485 -38.0189 23.529 -57.9017 -91.058 PRESSAVG: 8410000 16.1223 12.643 44.3872 12.6431 -7.95764 -6.24082 44.3872 -6.24082 -5.06727 GPRESSAVG: 8410000 16.3144 12.6785 44.6865 12.6495 -7.85923 -6.47592 44.2991 -6.19416 -5.14095 TIMING: 8410000 CPU: 22125.2, 0.00256317/step Wall: 22125.2, 0.00256317/step, 1.13207 hours remaining, 210.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8410000 652.9305 1817.8989 1840.6689 110.3052 -212869.9065 18006.3257 0.0000 0.0000 34559.2389 -155882.5385 299.1820 -190441.7774 -155792.7898 298.5864 -101.8283 -68.3340 560482.0122 1.0325 1.1047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8410000 WRITING COORDINATES TO RESTART FILE AT STEP 8410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8411000 -393.221 98.7577 -36.9625 98.7582 -214.167 41.5693 -36.9624 41.5708 -142.71 GPRESSURE: 8411000 -364.662 125.006 -45.5046 -28.3409 -184.723 -31.4186 -102.034 50.1763 -93.7851 PRESSAVG: 8411000 -15.699 -5.46887 -5.39296 -5.46883 29.9603 10.8419 -5.39296 10.8419 -9.1496 GPRESSAVG: 8411000 -15.5168 -5.21484 -5.38809 -5.92496 29.8738 10.765 -5.27362 10.54 -9.10363 TIMING: 8411000 CPU: 22127.8, 0.00265174/step Wall: 22127.8, 0.00265174/step, 1.17045 hours remaining, 210.765625 MB of memory in use. ENERGY: 8411000 642.1414 1899.3026 1819.4694 119.2414 -212824.4973 17824.0171 0.0000 0.0000 34608.2095 -155912.1159 299.6059 -190520.3254 -155810.8466 299.3630 -250.0326 -214.3902 562294.4390 1.7039 1.7511 PRESSURE: 8412000 51.2084 150.447 -14.6179 150.444 -103.712 32.4773 -14.6169 32.4763 108.024 GPRESSURE: 8412000 54.6652 94.4955 15.9137 111.041 -36.9028 96.0842 -44.9574 38.8614 139.181 PRESSAVG: 8412000 -16.7192 -0.0254256 41.5251 -0.0254075 5.05435 -10.0671 41.5251 -10.0671 44.6848 GPRESSAVG: 8412000 -16.8317 -0.486238 41.3242 0.724815 5.08901 -9.94555 41.5161 -10.0836 44.6316 TIMING: 8412000 CPU: 22130.4, 0.00258482/step Wall: 22130.4, 0.00258482/step, 1.14019 hours remaining, 210.765625 MB of memory in use. ENERGY: 8412000 605.8519 1959.7323 1813.0012 102.6822 -212719.0799 18041.6209 0.0000 0.0000 34600.6014 -155595.5901 299.5401 -190196.1914 -155502.9873 298.7266 18.5068 52.3146 562339.9270 11.0066 10.9629 LDB: ============= START OF LOAD BALANCING ============== 22134.4 LDB: ============== END OF LOAD BALANCING =============== 22134.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22134.4 LDB: ============= START OF LOAD BALANCING ============== 22134.7 LDB: Largest compute 5796 load 0.027111 is 22.6% of average load 0.119900 LDB: Average compute 0.001358 is 1.1% of average load 0.119900 LDB: TIME 22134.7 LOAD: AVG 0.1199 MAX 0.163765 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.848 MB LDB: TIME 22134.7 LOAD: AVG 0.1199 MAX 0.163765 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.051 MB LDB: TIME 22134.7 LOAD: AVG 0.1199 MAX 0.163765 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.051 MB LDB: ============== END OF LOAD BALANCING =============== 22134.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22134.7 PRESSURE: 8413000 -342.369 -85.1151 105.259 -85.1149 -14.6512 -128.708 105.259 -128.708 -154.704 GPRESSURE: 8413000 -270.712 -102.991 103.187 -114.053 -56.1491 -248.141 115.02 -125.475 -77.3916 PRESSAVG: 8413000 -7.87649 -18.2047 15.1794 -18.2047 0.231049 -0.133593 15.1794 -0.133618 -0.126298 GPRESSAVG: 8413000 -8.02825 -18.2269 15.0894 -18.5462 0.202448 -0.0453752 15.3517 -0.096134 -0.0160698 TIMING: 8413000 CPU: 22133, 0.00260081/step Wall: 22133, 0.00260081/step, 1.14653 hours remaining, 210.578125 MB of memory in use. ENERGY: 8413000 624.7487 1894.7764 1817.8475 106.3634 -212735.8829 17968.5780 0.0000 0.0000 34523.4201 -155800.1488 298.8719 -190323.5688 -155708.2768 299.4751 -170.5750 -134.7508 562939.6989 -2.5906 -2.6140 PRESSURE: 8414000 -276.812 178.275 -66.288 178.276 109.828 -24.2722 -66.2884 -24.2727 57.4717 GPRESSURE: 8414000 -254.501 217.606 -45.6207 210.645 105.069 8.60582 -119.189 -1.47066 142.225 PRESSAVG: 8414000 12.949 -15.448 -3.70649 -15.448 -30.2255 6.06156 -3.7065 6.06157 16.921 GPRESSAVG: 8414000 12.887 -15.5739 -3.68913 -15.6227 -29.9845 5.74679 -3.81635 6.15659 16.9444 TIMING: 8414000 CPU: 22135.6, 0.00258751/step Wall: 22135.6, 0.00258751/step, 1.13994 hours remaining, 210.781250 MB of memory in use. ENERGY: 8414000 647.2547 1846.0889 1828.9414 112.9161 -212896.6663 18165.8693 0.0000 0.0000 34721.3378 -155574.2581 300.5853 -190295.5959 -155474.1598 299.7264 -36.5041 -2.4023 561650.3080 -0.1185 -0.0510 PRESSURE: 8415000 -74.5367 -37.5151 91.2993 -37.5169 1.70543 68.9632 91.2989 68.9641 -210.206 GPRESSURE: 8415000 -59.6988 -13.1874 17.3239 -60.0061 -15.0038 76.7087 154.511 63.9595 -105.721 PRESSAVG: 8415000 12.9882 -5.99316 -35.7494 -5.99316 -16.4844 14.5212 -35.7494 14.5212 14.603 GPRESSAVG: 8415000 13.186 -5.85804 -35.6734 -5.67776 -16.9783 14.719 -35.8799 14.242 14.7058 TIMING: 8415000 CPU: 22138.2, 0.00258015/step Wall: 22138.2, 0.00258015/step, 1.13598 hours remaining, 210.781250 MB of memory in use. ENERGY: 8415000 697.7514 1853.7661 1860.3816 124.6789 -212719.1842 18128.5056 0.0000 0.0000 34497.0016 -155557.0990 298.6432 -190054.1006 -155465.8954 299.9163 -94.3457 -60.1413 561622.6895 3.7023 3.6378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8415000 WRITING COORDINATES TO RESTART FILE AT STEP 8415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8416000 -87.3926 -119.279 44.9135 -119.28 37.2398 -9.48658 44.9148 -9.48716 -63.2176 GPRESSURE: 8416000 -31.3305 -142.505 0.998387 -72.8778 34.1873 5.00702 40.6629 37.521 -23.263 PRESSAVG: 8416000 22.9683 17.0936 -2.05014 17.0936 -36.9873 -4.96247 -2.05013 -4.96252 12.7104 GPRESSAVG: 8416000 22.724 16.7631 -1.71488 17.2066 -36.5931 -5.05497 -1.87514 -4.68487 12.4332 TIMING: 8416000 CPU: 22141, 0.00283454/step Wall: 22141, 0.00283454/step, 1.2472 hours remaining, 210.781250 MB of memory in use. ENERGY: 8416000 643.1609 1910.9465 1868.3941 115.3130 -212830.4579 18253.1979 0.0000 0.0000 34628.1533 -155411.2922 299.7786 -190039.4455 -155317.1716 300.4173 -37.7902 -6.8021 562862.4724 -0.4362 -0.4786 LDB: ============= START OF LOAD BALANCING ============== 22145 LDB: ============== END OF LOAD BALANCING =============== 22145 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22145 LDB: ============= START OF LOAD BALANCING ============== 22145.3 LDB: Largest compute 5796 load 0.026396 is 22.0% of average load 0.119885 LDB: Average compute 0.001356 is 1.1% of average load 0.119885 LDB: TIME 22145.3 LOAD: AVG 0.119885 MAX 0.165233 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 22145.3 LOAD: AVG 0.119885 MAX 0.165233 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 22145.3 LOAD: AVG 0.119885 MAX 0.165233 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22145.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22145.3 PRESSURE: 8417000 -370.772 -2.6549 129.202 -2.65495 -338.325 6.52558 129.203 6.526 36.2902 GPRESSURE: 8417000 -395.068 -17.8953 88.0288 123.324 -300.748 120.101 115.274 -22.8711 113.336 PRESSAVG: 8417000 -15.9732 -20.8356 5.31363 -20.8357 29.144 27.5464 5.31361 27.5464 -19.366 GPRESSAVG: 8417000 -15.8926 -20.7799 5.06489 -20.7341 29.0018 28.0717 5.2237 27.3725 -19.6015 TIMING: 8417000 CPU: 22143.6, 0.002587/step Wall: 22143.6, 0.002587/step, 1.13756 hours remaining, 210.066406 MB of memory in use. ENERGY: 8417000 640.8582 1885.3047 1807.4411 103.9645 -212454.6412 17905.4506 0.0000 0.0000 34563.2814 -155548.3407 299.2170 -190111.6221 -155461.6742 300.3901 -224.2688 -194.1603 565434.6286 -2.0651 -2.1641 PRESSURE: 8418000 -186.727 71.3025 12.0735 71.3022 15.204 68.8345 12.0738 68.8345 -110.514 GPRESSURE: 8418000 -136.771 15.4652 44.7478 54.1495 41.7033 171.631 -115.487 -26.7709 -86.4414 PRESSAVG: 8418000 -16.4475 2.11664 23.3078 2.11661 -3.34424 -0.922946 23.3079 -0.922951 25.2865 GPRESSAVG: 8418000 -16.4191 2.07539 23.226 2.32861 -3.45092 -1.05232 23.4289 -0.896496 25.5343 TIMING: 8418000 CPU: 22146.2, 0.00257143/step Wall: 22146.2, 0.00257143/step, 1.13 hours remaining, 210.066406 MB of memory in use. ENERGY: 8418000 659.5575 1961.7327 1846.6717 111.8740 -212792.6513 17997.5901 0.0000 0.0000 34632.6192 -155582.6062 299.8172 -190215.2254 -155485.3991 300.0214 -94.0122 -60.5031 563001.8270 1.8316 1.8881 PRESSURE: 8419000 -64.2848 102.209 78.9946 102.21 64.7896 127.924 78.9957 127.926 47.9586 GPRESSURE: 8419000 -37.9665 118.158 15.3271 92.8574 133.464 69.0702 111.059 183.873 60.1015 PRESSAVG: 8419000 -6.34811 10.7497 22.5857 10.7497 -19.566 27.2839 22.5857 27.2839 18.3642 GPRESSAVG: 8419000 -6.52287 11.1605 22.508 10.3156 -19.4897 27.4844 22.5876 27.2606 18.6566 TIMING: 8419000 CPU: 22148.7, 0.00256998/step Wall: 22148.7, 0.00256998/step, 1.12865 hours remaining, 210.066406 MB of memory in use. ENERGY: 8419000 641.1887 1872.5358 1839.4855 113.5169 -213187.0816 18350.2197 0.0000 0.0000 34740.9317 -155629.2032 300.7549 -190370.1350 -155534.4509 300.0683 16.1545 51.8662 562882.5558 -2.5166 -2.4520 PRESSURE: 8420000 196.689 -10.3612 -159.94 -10.3626 -14.5485 -31.5781 -159.939 -31.5805 -126.038 GPRESSURE: 8420000 221.801 -2.46342 -58.2564 -23.8324 14.3324 -42.9591 -232.157 -43.7775 -73.619 PRESSAVG: 8420000 41.4354 5.64126 25.7575 5.64125 -33.5393 -17.9939 25.7575 -17.9939 -3.61247 GPRESSAVG: 8420000 41.3325 5.68994 26.1908 6.12175 -33.4889 -18.24 25.5254 -17.6625 -3.4697 TIMING: 8420000 CPU: 22151.3, 0.00256193/step Wall: 22151.3, 0.00256193/step, 1.1244 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8420000 652.3849 1872.3399 1829.6013 102.7477 -212772.5322 18038.1802 0.0000 0.0000 34689.0214 -155588.2569 300.3055 -190277.2782 -155494.4124 299.4672 18.7009 54.1716 561997.4812 1.4279 1.4580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8420000 WRITING COORDINATES TO RESTART FILE AT STEP 8420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22155.3 LDB: ============== END OF LOAD BALANCING =============== 22155.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22155.3 LDB: ============= START OF LOAD BALANCING ============== 22155.6 LDB: Largest compute 5796 load 0.024877 is 20.8% of average load 0.119818 LDB: Average compute 0.001360 is 1.1% of average load 0.119818 LDB: TIME 22155.6 LOAD: AVG 0.119818 MAX 0.163728 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 22155.6 LOAD: AVG 0.119818 MAX 0.163728 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 22155.6 LOAD: AVG 0.119818 MAX 0.163728 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: ============== END OF LOAD BALANCING =============== 22155.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22155.6 PRESSURE: 8421000 -177.572 91.6141 -2.83729 91.6136 183.427 43.7883 -2.83709 43.7884 200.869 GPRESSURE: 8421000 -135.84 46.3021 69.3048 91.2947 224.666 -2.82539 -43.7554 116.317 225.427 PRESSAVG: 8421000 38.6188 -14.3392 -11.2956 -14.3392 10.9986 -26.3427 -11.2956 -26.3428 -41.6966 GPRESSAVG: 8421000 38.5195 -14.84 -11.6951 -14.0628 10.7091 -26.1955 -11.0788 -26.337 -41.3765 TIMING: 8421000 CPU: 22153.9, 0.00260175/step Wall: 22153.9, 0.00260175/step, 1.14116 hours remaining, 210.066406 MB of memory in use. ENERGY: 8421000 650.3801 1849.0823 1852.0522 119.7542 -213126.0580 18408.1068 0.0000 0.0000 34564.4431 -155682.2393 299.2270 -190246.6824 -155588.5926 299.4068 68.9079 104.7506 562339.1442 2.6403 2.6174 PRESSURE: 8422000 -77.5173 23.109 56.9748 23.1095 348.616 129.938 56.9756 129.938 163.46 GPRESSURE: 8422000 -48.1174 90.6021 45.1797 -15.4942 371.529 108.741 79.8645 88.7817 205.262 PRESSAVG: 8422000 2.86647 5.99072 21.2573 5.99074 24.0292 8.71094 21.2574 8.71093 -23.3862 GPRESSAVG: 8422000 2.88971 6.44411 21.0981 5.88609 24.2025 8.72363 21.5089 8.28739 -23.5767 TIMING: 8422000 CPU: 22156.5, 0.00257062/step Wall: 22156.5, 0.00257062/step, 1.12679 hours remaining, 210.066406 MB of memory in use. ENERGY: 8422000 607.7685 1940.4855 1849.1652 104.5137 -212866.4082 18407.4429 0.0000 0.0000 34649.8013 -155307.2310 299.9660 -189957.0323 -155214.2113 300.0173 144.8529 176.2247 563928.3831 1.1698 1.1718 PRESSURE: 8423000 -369.069 62.1915 -38.4346 62.1916 -148.099 -68.7924 -38.4346 -68.7927 -134.015 GPRESSURE: 8423000 -306.257 26.2795 -6.19347 74.2604 -158.548 -103.852 -28.3505 -14.3968 -92.0208 PRESSAVG: 8423000 -5.30056 -6.03085 16.26 -6.0308 -13.7489 -8.18936 16.2601 -8.18939 14.8704 GPRESSAVG: 8423000 -4.94434 -5.96938 16.5835 -6.4024 -13.9891 -8.26015 15.9785 -8.27819 14.4502 TIMING: 8423000 CPU: 22159, 0.00256734/step Wall: 22159, 0.00256734/step, 1.12464 hours remaining, 210.066406 MB of memory in use. ENERGY: 8423000 656.6556 1905.2124 1862.3999 115.9206 -212835.2025 18014.8505 0.0000 0.0000 34390.1023 -155890.0613 297.7178 -190280.1636 -155795.5468 299.4327 -217.0613 -185.6084 563166.8910 -1.3930 -1.4944 PRESSURE: 8424000 2.60212 109.07 131.276 109.07 -88.0254 71.4938 131.275 71.4923 57.6554 GPRESSURE: 8424000 5.84393 128.24 141.637 129.631 -45.5573 151.794 44.1281 60.0311 106.068 PRESSAVG: 8424000 21.9 20.1885 -21.0584 20.1885 19.0219 -2.34826 -21.0584 -2.34831 -33.8649 GPRESSAVG: 8424000 21.7756 19.8295 -20.5653 20.3696 19.0241 -2.24012 -20.9415 -1.91956 -33.7044 TIMING: 8424000 CPU: 22161.6, 0.00257225/step Wall: 22161.6, 0.00257225/step, 1.12607 hours remaining, 210.066406 MB of memory in use. ENERGY: 8424000 696.9157 1866.3164 1833.6913 100.2735 -213267.7676 18273.9752 0.0000 0.0000 34267.3657 -156229.2298 296.6552 -190496.5955 -156146.1345 299.0253 -9.2559 22.1183 560072.8709 2.3523 2.3651 LDB: ============= START OF LOAD BALANCING ============== 22165.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22165.6 LDB: =============== DONE WITH MIGRATION ================ 22165.6 LDB: ============= START OF LOAD BALANCING ============== 22165.9 LDB: Largest compute 5796 load 0.025880 is 21.6% of average load 0.119721 LDB: Average compute 0.001355 is 1.1% of average load 0.119721 LDB: TIME 22165.9 LOAD: AVG 0.119721 MAX 0.16645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 22165.9 LOAD: AVG 0.119721 MAX 0.16645 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: TIME 22165.9 LOAD: AVG 0.119721 MAX 0.16645 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: ============== END OF LOAD BALANCING =============== 22165.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22165.9 PRESSURE: 8425000 -229.764 35.6539 40.0966 35.653 -305.603 -187.215 40.0963 -187.214 -178.831 GPRESSURE: 8425000 -159.6 66.9962 56.8749 -4.46924 -305.161 -223.287 105.338 -137.176 -157.957 PRESSAVG: 8425000 -33.4026 0.235408 20.2887 0.235459 9.37185 -39.8013 20.2887 -39.8013 35.8041 GPRESSAVG: 8425000 -33.407 0.0656824 20.1097 0.226393 9.17816 -39.9057 19.9805 -39.5926 36.0675 TIMING: 8425000 CPU: 22164.2, 0.00259265/step Wall: 22164.2, 0.00259265/step, 1.13428 hours remaining, 212.046875 MB of memory in use. ENERGY: 8425000 620.4559 1873.7305 1828.7685 111.7207 -212652.8929 17829.8930 0.0000 0.0000 34446.8194 -155941.5049 298.2088 -190388.3243 -155838.0072 298.3312 -238.0662 -207.5729 561905.2143 3.9245 3.9462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8425000 WRITING COORDINATES TO RESTART FILE AT STEP 8425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8426000 -187.383 -57.8084 130.011 -57.8083 114.038 9.54676 130.011 9.54757 -35.2833 GPRESSURE: 8426000 -172.384 -90.0642 117.958 -28.8336 150.34 -86.8479 116.948 -1.9667 -1.19308 PRESSAVG: 8426000 -4.13543 -9.84328 -2.55506 -9.84328 -14.4997 -21.5875 -2.55505 -21.5875 15.958 GPRESSAVG: 8426000 -3.99714 -9.58323 -2.42089 -9.912 -14.334 -21.8913 -2.4344 -21.4681 15.734 TIMING: 8426000 CPU: 22166.8, 0.00263078/step Wall: 22166.8, 0.00263078/step, 1.15024 hours remaining, 212.171875 MB of memory in use. ENERGY: 8426000 618.7125 1915.8243 1818.4288 105.4746 -213390.4825 18271.3136 0.0000 0.0000 34533.7536 -156126.9751 298.9614 -190660.7286 -156029.4303 298.4710 -36.2094 -7.7457 562086.9347 -0.8924 -0.8657 PRESSURE: 8427000 -325.911 13.8397 -19.9183 13.8411 -144.295 -215.594 -19.9184 -215.597 -120.361 GPRESSURE: 8427000 -250.352 61.5268 23.5317 8.2272 -144.004 -81.8136 -108.617 -234.722 -101.012 PRESSAVG: 8427000 -10.6769 -18.9882 7.81751 -18.9882 10.9934 19.7374 7.81757 19.7375 -10.0899 GPRESSAVG: 8427000 -10.6495 -18.2684 7.86917 -19.3788 10.9433 20.0884 7.66806 19.7317 -9.94126 TIMING: 8427000 CPU: 22169.4, 0.0025799/step Wall: 22169.4, 0.0025799/step, 1.12727 hours remaining, 212.171875 MB of memory in use. ENERGY: 8427000 638.0923 1876.0811 1844.6738 101.4745 -212929.5170 17931.4012 0.0000 0.0000 34579.7205 -155958.0738 299.3593 -190537.7942 -155863.5553 298.4877 -196.8557 -165.1224 562205.7394 -3.2578 -3.2158 PRESSURE: 8428000 149.367 -60.9285 -8.54314 -60.9276 -88.6554 36.4026 -8.54366 36.4042 -97.244 GPRESSURE: 8428000 162.266 -6.44542 -99.6455 20.1548 -0.941916 40.1405 92.7458 58.0268 -95.2737 PRESSAVG: 8428000 4.43211 -18.3915 14.4647 -18.3915 23.8537 6.99938 14.4647 6.99934 -11.8253 GPRESSAVG: 8428000 4.33379 -18.872 14.1302 -18.0895 23.8844 7.42351 14.3659 6.62171 -11.9269 TIMING: 8428000 CPU: 22172, 0.00257517/step Wall: 22172, 0.00257517/step, 1.12449 hours remaining, 212.171875 MB of memory in use. ENERGY: 8428000 621.6403 1833.6763 1878.2306 109.7755 -213145.8721 18127.3036 0.0000 0.0000 34577.8041 -155997.4418 299.3427 -190575.2459 -155904.4881 298.7838 -12.1774 22.0167 562019.8957 5.4869 5.4304 LDB: ============= START OF LOAD BALANCING ============== 22176 LDB: ============== END OF LOAD BALANCING =============== 22176 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22176 LDB: ============= START OF LOAD BALANCING ============== 22176.3 LDB: Largest compute 5796 load 0.026844 is 22.4% of average load 0.119847 LDB: Average compute 0.001359 is 1.1% of average load 0.119847 LDB: TIME 22176.3 LOAD: AVG 0.119847 MAX 0.163286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.055 MB LDB: TIME 22176.3 LOAD: AVG 0.119847 MAX 0.163286 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: TIME 22176.3 LOAD: AVG 0.119847 MAX 0.163286 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: ============== END OF LOAD BALANCING =============== 22176.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22176.3 PRESSURE: 8429000 88.3433 -38.6828 105.289 -38.6831 -123.194 87.3763 105.288 87.3778 -167.82 GPRESSURE: 8429000 115.798 -69.3419 102.439 41.0112 -82.6834 -53.057 84.6575 200.999 -137.683 PRESSAVG: 8429000 0.267282 -24.387 20.2109 -24.387 6.3836 20.7968 20.2109 20.7968 -7.32476 GPRESSAVG: 8429000 0.341785 -24.9366 20.2934 -24.3152 6.42676 20.3347 20.3004 20.564 -7.32026 TIMING: 8429000 CPU: 22174.6, 0.00258456/step Wall: 22174.6, 0.00258456/step, 1.12787 hours remaining, 211.398438 MB of memory in use. ENERGY: 8429000 649.1091 1925.1042 1841.9138 104.4648 -212833.6650 18024.9103 0.0000 0.0000 34504.2542 -155783.9085 298.7060 -190288.1628 -155687.4846 298.6028 -67.5569 -34.8561 562667.5468 -0.2246 -0.1839 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8430000 WRITING COORDINATES TO RESTART FILE AT STEP 8430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8430000 16.3794 190.221 -36.2051 190.221 -97.6652 -75.7031 -36.2056 -75.703 -167.866 GPRESSURE: 8430000 56.2251 239.324 31.1319 167.127 -90.3187 -91.7672 -69.3696 -69.4523 -112.992 PRESSAVG: 8430000 -10.9288 10.5049 4.20597 10.5049 37.4921 16.7644 4.20595 16.7644 -25.2808 GPRESSAVG: 8430000 -10.8263 10.8761 4.26738 10.9173 37.6364 16.6366 3.89826 17.0692 -25.4187 TIMING: 8430000 CPU: 22177.2, 0.00262193/step Wall: 22177.2, 0.00262193/step, 1.14345 hours remaining, 211.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8430000 639.2103 1824.0637 1854.9363 111.3177 -212867.1951 18008.3701 0.0000 0.0000 34648.0245 -155781.2725 299.9506 -190429.2970 -155692.4563 299.1342 -83.0506 -49.0286 561995.1950 0.4275 0.4638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8430000 WRITING VELOCITIES TO RESTART FILE AT STEP 8430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8431000 64.7843 -17.6268 -57.146 -17.6281 80.8415 149.052 -57.146 149.053 73.7416 GPRESSURE: 8431000 78.7444 -5.9474 -87.3532 2.75048 130.762 196.165 -66.3585 97.7707 100.308 PRESSAVG: 8431000 -8.19769 -29.0987 -7.02141 -29.0987 19.008 10.184 -7.02139 10.184 -2.9542 GPRESSAVG: 8431000 -8.06843 -29.197 -7.35895 -29.8154 18.9738 10.3358 -6.87337 10.1276 -2.62876 TIMING: 8431000 CPU: 22179.8, 0.00258255/step Wall: 22179.8, 0.00258255/step, 1.12556 hours remaining, 211.597656 MB of memory in use. ENERGY: 8431000 623.7453 1910.5777 1857.6489 110.1037 -213389.0867 18438.9215 0.0000 0.0000 34658.1103 -155789.9792 300.0379 -190448.0896 -155694.3282 298.9264 73.1225 103.2716 561454.1863 2.6187 2.7589 PRESSURE: 8432000 92.7459 -3.23955 -59.4175 -3.24036 -157.616 199.391 -59.4176 199.392 -20.1174 GPRESSURE: 8432000 143.39 39.0146 -34.1879 -38.7004 -85.9235 114.058 -83.1357 220.557 -37.3068 PRESSAVG: 8432000 1.51034 15.3893 -25.6797 15.3892 -11.452 -4.71592 -25.6797 -4.71596 13.8223 GPRESSAVG: 8432000 1.63799 15.7472 -25.8014 15.4757 -11.3967 -4.6779 -25.8419 -4.96565 13.6426 TIMING: 8432000 CPU: 22182.4, 0.00258264/step Wall: 22182.4, 0.00258264/step, 1.12488 hours remaining, 211.597656 MB of memory in use. ENERGY: 8432000 624.2794 1878.6309 1853.0053 115.8397 -212858.2876 18014.1919 0.0000 0.0000 34546.8394 -155825.5011 299.0746 -190372.3405 -155734.6624 298.8945 -28.3291 6.7200 561868.9343 1.2935 1.2946 LDB: ============= START OF LOAD BALANCING ============== 22186.4 LDB: ============== END OF LOAD BALANCING =============== 22186.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22186.4 LDB: ============= START OF LOAD BALANCING ============== 22186.6 LDB: Largest compute 5796 load 0.026253 is 21.9% of average load 0.119798 LDB: Average compute 0.001366 is 1.1% of average load 0.119798 LDB: TIME 22186.6 LOAD: AVG 0.119798 MAX 0.164185 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 22186.6 LOAD: AVG 0.119798 MAX 0.164185 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: TIME 22186.6 LOAD: AVG 0.119798 MAX 0.164185 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22186.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22186.7 PRESSURE: 8433000 -109.799 -61.7036 -83.1071 -61.7047 178.775 130.109 -83.1063 130.109 -168.301 GPRESSURE: 8433000 -84.8328 2.25488 -54.573 -21.2636 210.226 89.4078 -61.7109 164.442 -129.519 PRESSAVG: 8433000 0.240344 -18.1767 -22.0839 -18.1768 1.86415 5.87516 -22.0839 5.87518 -16.9972 GPRESSAVG: 8433000 0.267241 -17.5884 -21.9839 -18.3683 1.71219 5.46721 -22.0404 6.38696 -16.7431 TIMING: 8433000 CPU: 22185, 0.00259586/step Wall: 22185, 0.00259586/step, 1.12992 hours remaining, 209.863281 MB of memory in use. ENERGY: 8433000 648.0438 1891.4518 1842.4840 117.8692 -212984.6347 18208.3876 0.0000 0.0000 34773.9384 -155502.4599 301.0407 -190276.3983 -155409.5467 299.4381 -33.1084 -1.3753 562429.9595 -4.9643 -4.9212 PRESSURE: 8434000 -135.364 23.6364 -8.56652 23.6364 -300.881 58.5412 -8.56608 58.5407 -215.926 GPRESSURE: 8434000 -66.3597 -4.94979 36.6701 -37.3828 -307.871 29.2043 20.8885 99.5819 -167.03 PRESSAVG: 8434000 -28.5868 8.70639 -19.3153 8.70636 14.1852 2.97421 -19.3153 2.97422 25.9547 GPRESSAVG: 8434000 -28.3324 8.12578 -18.9017 8.75118 14.1673 3.29157 -19.1083 2.59588 25.7348 TIMING: 8434000 CPU: 22187.5, 0.00258813/step Wall: 22187.5, 0.00258813/step, 1.12584 hours remaining, 209.863281 MB of memory in use. ENERGY: 8434000 628.1283 1854.0388 1810.3344 94.9251 -212001.6495 17695.4837 0.0000 0.0000 34521.2334 -155397.5058 298.8530 -189918.7392 -155303.0259 300.0864 -217.3904 -180.4203 565371.5344 3.8510 3.8565 PRESSURE: 8435000 -139.891 -83.8358 120.226 -83.8361 -110.338 61.1118 120.225 61.1127 122.486 GPRESSURE: 8435000 -28.0554 -77.5563 96.6254 -97.6328 -123.53 64.1627 176.549 -31.9491 134.799 PRESSAVG: 8435000 -21.4233 -26.9634 17.158 -26.9635 12.0563 -1.88365 17.158 -1.88367 12.7423 GPRESSAVG: 8435000 -21.5164 -27.2647 16.9193 -26.8553 12.1777 -2.27695 17.2132 -1.81545 12.721 TIMING: 8435000 CPU: 22190.1, 0.00259361/step Wall: 22190.1, 0.00259361/step, 1.1275 hours remaining, 209.863281 MB of memory in use. ENERGY: 8435000 630.2714 1871.0495 1835.0069 101.4424 -212644.7821 17991.2891 0.0000 0.0000 34749.4107 -155466.3120 300.8283 -190215.7227 -155364.7295 299.6783 -42.5813 -5.5953 562879.7573 1.1251 1.1274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8435000 WRITING COORDINATES TO RESTART FILE AT STEP 8435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8436000 1.8306 -46.0765 -116.635 -46.0773 107.498 -211.665 -116.634 -211.665 43.2973 GPRESSURE: 8436000 38.6074 27.6704 -86.1879 -8.45853 130.111 -271.749 -154.349 -144.826 81.4293 PRESSAVG: 8436000 5.9067 40.6794 10.7599 40.6793 -29.6156 14.6962 10.7599 14.6963 4.67963 GPRESSAVG: 8436000 5.85381 40.8874 10.7034 40.9822 -29.569 14.7394 10.2378 14.9382 4.46608 TIMING: 8436000 CPU: 22192.7, 0.00260705/step Wall: 22192.7, 0.00260705/step, 1.13262 hours remaining, 209.863281 MB of memory in use. ENERGY: 8436000 628.0380 1935.5028 1817.5932 115.7637 -212946.7534 18232.5845 0.0000 0.0000 34622.2602 -155595.0109 299.7276 -190217.2711 -155501.7126 299.5128 50.8755 83.3827 562118.1828 -6.3431 -6.4164 LDB: ============= START OF LOAD BALANCING ============== 22196.8 LDB: ============== END OF LOAD BALANCING =============== 22196.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22196.8 LDB: ============= START OF LOAD BALANCING ============== 22197 LDB: Largest compute 5796 load 0.026634 is 22.2% of average load 0.119743 LDB: Average compute 0.001366 is 1.1% of average load 0.119743 LDB: TIME 22197 LOAD: AVG 0.119743 MAX 0.16692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.406 MB LDB: TIME 22197 LOAD: AVG 0.119743 MAX 0.16692 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: TIME 22197 LOAD: AVG 0.119743 MAX 0.16692 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: ============== END OF LOAD BALANCING =============== 22197 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22197 PRESSURE: 8437000 -46.3199 -110.776 16.4063 -110.776 -119.717 124.35 16.4058 124.349 185.586 GPRESSURE: 8437000 -17.4326 -149.005 60.0214 -116.415 -93.0851 173.355 -40.8289 109.122 235.907 PRESSAVG: 8437000 4.31417 3.12585 -27.3901 3.12584 -5.8239 -13.2847 -27.39 -13.2847 -3.69105 GPRESSAVG: 8437000 4.35779 2.81339 -27.4358 3.67859 -5.98506 -12.9735 -27.4831 -13.4642 -3.59517 TIMING: 8437000 CPU: 22195.3, 0.00260137/step Wall: 22195.3, 0.00260137/step, 1.12943 hours remaining, 210.835938 MB of memory in use. ENERGY: 8437000 645.4534 1910.2360 1849.4302 87.4227 -212737.1334 18139.3401 0.0000 0.0000 34470.5482 -155634.7028 298.4142 -190105.2510 -155534.9885 299.9284 6.5164 41.7965 562908.1197 -1.7336 -1.7408 PRESSURE: 8438000 -186.707 15.3087 140.481 15.3093 5.6103 106.818 140.48 106.817 66.9165 GPRESSURE: 8438000 -167.454 17.2999 164.552 -32.0373 101.767 80.4198 61.4269 82.3133 48.3587 PRESSAVG: 8438000 -74.361 23.1933 -14.4172 23.1934 75.8144 1.98741 -14.4172 1.98742 -4.46519 GPRESSAVG: 8438000 -74.0177 23.5181 -14.5543 22.2663 75.547 1.9092 -13.9865 2.10443 -4.39338 TIMING: 8438000 CPU: 22197.9, 0.00258724/step Wall: 22197.9, 0.00258724/step, 1.12257 hours remaining, 211.039062 MB of memory in use. ENERGY: 8438000 686.0000 1987.0752 1847.6828 106.7376 -212787.0651 18024.3702 0.0000 0.0000 34542.6938 -155592.5054 299.0388 -190135.1993 -155507.9431 300.1304 -38.0600 -5.7761 561577.8507 -1.0039 -0.9547 PRESSURE: 8439000 166.875 -94.5813 -2.96562 -94.5802 198.319 46.4603 -2.96471 46.4611 76.5246 GPRESSURE: 8439000 224.766 -141.203 -9.17201 -117.07 241.052 35.9539 2.51295 39.5213 71.9182 PRESSAVG: 8439000 -5.77742 -6.53954 7.02681 -6.53956 -20.1643 8.37556 7.0268 8.37557 21.915 GPRESSAVG: 8439000 -5.87711 -6.63697 6.94094 -6.46646 -20.0538 8.14643 6.99427 8.58745 21.8002 TIMING: 8439000 CPU: 22200.5, 0.00259167/step Wall: 22200.5, 0.00259167/step, 1.12378 hours remaining, 211.039062 MB of memory in use. ENERGY: 8439000 694.3307 1910.5405 1826.6946 115.2254 -213472.4511 18516.4301 0.0000 0.0000 34687.5225 -155721.7073 300.2925 -190409.2298 -155624.4926 299.3444 147.2396 179.2452 560098.2647 -1.3423 -1.3769 PRESSURE: 8440000 85.9141 37.8209 -74.6999 37.8208 -80.4234 45.6231 -74.7004 45.6239 -289.724 GPRESSURE: 8440000 100.041 65.5778 -41.128 -10.5372 -39.5172 71.3504 -51.9847 102.082 -250.286 PRESSAVG: 8440000 -13.1116 -0.495229 1.8451 -0.495231 14.285 -8.47532 1.84508 -8.47535 0.0906059 GPRESSAVG: 8440000 -13.328 -0.547073 1.80139 -0.518079 14.3474 -8.02227 1.65364 -8.47841 0.0248448 TIMING: 8440000 CPU: 22203.1, 0.00258456/step Wall: 22203.1, 0.00258456/step, 1.11998 hours remaining, 211.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8440000 635.9751 1917.3998 1848.9096 119.1550 -212382.9428 17928.2966 0.0000 0.0000 34504.0621 -155429.1445 298.7043 -189933.2066 -155334.0137 299.6100 -94.7444 -63.2539 562774.2534 0.4213 0.3481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8440000 WRITING COORDINATES TO RESTART FILE AT STEP 8440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22207.2 LDB: ============== END OF LOAD BALANCING =============== 22207.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22207.2 LDB: ============= START OF LOAD BALANCING ============== 22207.5 LDB: Largest compute 5796 load 0.025842 is 21.6% of average load 0.119852 LDB: Average compute 0.001357 is 1.1% of average load 0.119852 LDB: TIME 22207.5 LOAD: AVG 0.119852 MAX 0.168096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 22207.5 LOAD: AVG 0.119852 MAX 0.168096 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 22207.5 LOAD: AVG 0.119852 MAX 0.168096 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 22207.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22207.5 PRESSURE: 8441000 141.711 -314.828 119.043 -314.828 35.8051 68.0143 119.043 68.0139 230.372 GPRESSURE: 8441000 115.448 -354.613 127.425 -238.495 70.4102 124.986 162.769 -65.0488 297.95 PRESSAVG: 8441000 26.2316 -23.5475 12.6376 -23.5475 -11.7198 15.9599 12.6376 15.96 2.48556 GPRESSAVG: 8441000 26.2149 -23.8529 13.0932 -23.1172 -11.5671 16.3831 12.3513 15.4619 2.59569 TIMING: 8441000 CPU: 22205.8, 0.00267071/step Wall: 22205.8, 0.00267071/step, 1.15656 hours remaining, 210.507812 MB of memory in use. ENERGY: 8441000 641.5729 1881.2175 1828.5767 110.4092 -212850.0374 18269.4077 0.0000 0.0000 34667.6223 -155451.2312 300.1203 -190118.8535 -155362.2726 299.8348 135.9629 161.2694 561605.7183 5.6658 5.7478 PRESSURE: 8442000 -194.154 80.5951 -78.3944 80.5953 91.5762 50.7182 -78.3951 50.719 -142.739 GPRESSURE: 8442000 -201.735 -10.8201 -178.709 91.2587 132.663 123.974 -20.1107 -66.0272 -72.8173 PRESSAVG: 8442000 0.998383 -11.2944 10.7643 -11.2944 25.4509 -3.95716 10.7643 -3.95712 -20.9934 GPRESSAVG: 8442000 1.1708 -11.5673 10.349 -11.4366 25.522 -4.08075 11.2379 -4.1894 -21.1495 TIMING: 8442000 CPU: 22208.4, 0.00257915/step Wall: 22208.4, 0.00257915/step, 1.1162 hours remaining, 210.710938 MB of memory in use. ENERGY: 8442000 632.0128 1874.1331 1822.6875 106.0944 -212621.8170 17945.6117 0.0000 0.0000 34688.8299 -155552.4476 300.3039 -190241.2775 -155459.9938 299.5703 -81.7724 -47.2964 562496.5103 1.8186 1.8478 PRESSURE: 8443000 -191.846 22.6988 -81.3332 22.6988 64.6488 109.353 -81.3326 109.353 25.6628 GPRESSURE: 8443000 -106.229 -1.57897 -99.161 89.4807 97.1542 84.5359 -24.2764 104.418 10.0905 PRESSAVG: 8443000 32.5551 9.84733 -21.3216 9.84729 -30.7975 -9.42879 -21.3216 -9.42875 18.3627 GPRESSAVG: 8443000 32.7163 10.0094 -21.0522 10.0512 -30.8094 -9.86746 -21.4074 -9.38226 18.2999 TIMING: 8443000 CPU: 22210.9, 0.00257831/step Wall: 22210.9, 0.00257831/step, 1.11512 hours remaining, 210.710938 MB of memory in use. ENERGY: 8443000 688.7757 1916.6644 1827.7645 103.2277 -213111.1040 18213.2581 0.0000 0.0000 34587.4659 -155773.9477 299.4264 -190361.4136 -155688.2227 299.3103 -33.8448 0.3384 561410.9750 6.7067 6.7356 PRESSURE: 8444000 41.0339 -24.2981 143.101 -24.2982 267.897 97.7633 143.102 97.7624 27.01 GPRESSURE: 8444000 111.716 41.0419 111.848 -15.3282 215.488 86.6381 104.252 137.624 114.956 PRESSAVG: 8444000 -24.6914 -6.26935 13.8793 -6.26937 -20.1446 21.2298 13.8793 21.2297 58.1499 GPRESSAVG: 8444000 -24.668 -5.78873 13.8329 -6.76534 -20.4313 21.6927 13.947 21.2512 58.3431 TIMING: 8444000 CPU: 22213.5, 0.00257491/step Wall: 22213.5, 0.00257491/step, 1.11293 hours remaining, 210.710938 MB of memory in use. ENERGY: 8444000 617.1270 1869.8048 1856.9203 103.1968 -213285.9266 18347.5090 0.0000 0.0000 34636.6861 -155854.6827 299.8525 -190491.3688 -155759.2696 298.6741 111.9802 147.3866 561699.7378 4.4380 4.4146 LDB: ============= START OF LOAD BALANCING ============== 22217.5 LDB: ============== END OF LOAD BALANCING =============== 22217.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22217.5 LDB: ============= START OF LOAD BALANCING ============== 22217.8 LDB: Largest compute 5796 load 0.024549 is 20.5% of average load 0.119808 LDB: Average compute 0.001358 is 1.1% of average load 0.119808 LDB: TIME 22217.8 LOAD: AVG 0.119808 MAX 0.167935 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.465 MB LDB: TIME 22217.8 LOAD: AVG 0.119808 MAX 0.167935 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 22217.8 LOAD: AVG 0.119808 MAX 0.167935 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22217.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22217.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8445000 WRITING COORDINATES TO RESTART FILE AT STEP 8445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8445000 -167.722 -31.8311 16.8801 -31.8306 -22.2348 -46.9218 16.8793 -46.9207 -137.518 GPRESSURE: 8445000 -118.325 10.9859 -72.9015 -58.9158 -27.3884 -34.2871 4.92887 -8.80712 -90.1063 PRESSAVG: 8445000 6.0779 2.03295 18.0799 2.03296 -12.6789 -15.2107 18.0799 -15.2107 14.7206 GPRESSAVG: 8445000 6.00956 1.91128 17.5296 2.3923 -12.4216 -15.1308 18.2172 -15.3106 14.4018 TIMING: 8445000 CPU: 22216.1, 0.00262423/step Wall: 22216.1, 0.00262423/step, 1.13352 hours remaining, 209.414062 MB of memory in use. ENERGY: 8445000 630.1499 1922.4434 1828.3418 111.7684 -212590.8942 17890.3570 0.0000 0.0000 34330.1224 -155877.7114 297.1985 -190207.8338 -155784.5608 298.8039 -109.1582 -78.6066 561792.6475 2.7065 2.6632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8445000 WRITING VELOCITIES TO RESTART FILE AT STEP 8445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8446000 -242.583 19.8885 -17.9164 19.89 -122.16 -133.515 -17.9159 -133.516 -122.439 GPRESSURE: 8446000 -213.504 46.0556 -105.537 -1.08608 -45.0658 -129.444 53.9932 -107.712 -136.93 PRESSAVG: 8446000 65.0802 -2.35317 7.30457 -2.35318 -29.5298 -0.525097 7.30453 -0.52509 -33.7747 GPRESSAVG: 8446000 64.973 -2.1967 8.00161 -2.66163 -29.5111 -0.564232 7.1233 -0.438365 -33.7293 TIMING: 8446000 CPU: 22218.7, 0.00258198/step Wall: 22218.7, 0.00258198/step, 1.11456 hours remaining, 209.414062 MB of memory in use. ENERGY: 8446000 641.1436 1891.5827 1808.6048 105.9843 -212856.2522 17907.4025 0.0000 0.0000 34585.9474 -155915.5869 299.4132 -190501.5344 -155820.5831 298.9896 -162.3940 -131.8334 560676.0222 0.5919 0.5775 PRESSURE: 8447000 -106.918 -29.672 -20.3617 -29.671 64.721 74.1998 -20.3621 74.1987 86.9538 GPRESSURE: 8447000 -92.9436 -4.25759 -4.01054 -41.8526 98.6603 96.8716 -9.5227 43.8073 137.701 PRESSAVG: 8447000 0.508762 6.33396 15.2657 6.33396 4.26521 -33.631 15.2657 -33.631 -4.46876 GPRESSAVG: 8447000 0.392137 5.88014 14.8351 6.84327 4.07189 -33.7073 15.5187 -33.478 -4.22412 TIMING: 8447000 CPU: 22221.3, 0.00257532/step Wall: 22221.3, 0.00257532/step, 1.11097 hours remaining, 209.449219 MB of memory in use. ENERGY: 8447000 648.9628 1893.0952 1815.5831 118.9479 -212586.4966 17987.2763 0.0000 0.0000 34591.9428 -155530.6885 299.4651 -190122.6313 -155441.5139 299.6072 14.9190 47.8058 561114.1487 0.1017 0.0800 PRESSURE: 8448000 144.417 22.3421 -28.1293 22.3417 29.0945 -108.76 -28.1293 -108.761 -225.425 GPRESSURE: 8448000 200.779 -78.93 -57.1979 71.3307 26.9388 -147.246 33.1384 -110.215 -183.183 PRESSAVG: 8448000 -22.3147 6.16997 5.42235 6.16997 -16.078 3.0266 5.42235 3.02658 19.4754 GPRESSAVG: 8448000 -22.2301 6.44968 5.32535 5.76375 -16.0775 2.93714 5.23395 3.10764 19.8057 TIMING: 8448000 CPU: 22223.9, 0.00256795/step Wall: 22223.9, 0.00256795/step, 1.10707 hours remaining, 209.589844 MB of memory in use. ENERGY: 8448000 660.3559 1831.4052 1856.3963 104.7990 -213128.6339 18087.6733 0.0000 0.0000 34691.9858 -155896.0185 300.3312 -190588.0043 -155797.2761 299.1668 -17.3045 14.8447 559987.6727 -6.3058 -6.1673 LDB: ============= START OF LOAD BALANCING ============== 22227.9 LDB: ============== END OF LOAD BALANCING =============== 22227.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22227.9 LDB: ============= START OF LOAD BALANCING ============== 22228.1 LDB: Largest compute 5796 load 0.022617 is 18.9% of average load 0.119861 LDB: Average compute 0.001358 is 1.1% of average load 0.119861 LDB: TIME 22228.1 LOAD: AVG 0.119861 MAX 0.169978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 22228.1 LOAD: AVG 0.119861 MAX 0.169978 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 22228.1 LOAD: AVG 0.119861 MAX 0.169978 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: ============== END OF LOAD BALANCING =============== 22228.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22228.2 PRESSURE: 8449000 -133.685 56.6982 -33.8407 56.7002 -235.451 -176.363 -33.8414 -176.365 -216.096 GPRESSURE: 8449000 -88.6107 28.3074 -93.5836 45.1018 -251.117 -125.435 -14.8389 -155.186 -156.565 PRESSAVG: 8449000 -19.3416 2.23314 -4.84391 2.23315 24.6761 -28.1577 -4.84391 -28.1578 2.19615 GPRESSAVG: 8449000 -19.1097 2.28836 -4.67331 2.29845 24.5036 -28.4255 -5.06174 -28.3479 2.05698 TIMING: 8449000 CPU: 22226.4, 0.00257437/step Wall: 22226.4, 0.00257437/step, 1.10913 hours remaining, 210.066406 MB of memory in use. ENERGY: 8449000 655.5982 1908.5186 1858.8924 108.3180 -212562.6679 17750.6051 0.0000 0.0000 34617.4321 -155663.3036 299.6858 -190280.7357 -155564.9695 299.4867 -195.0773 -165.4309 561145.1084 2.5102 2.4836 PRESSURE: 8450000 5.18725 -95.6435 32.5752 -95.6433 -104.193 -110.994 32.5758 -110.995 -131.186 GPRESSURE: 8450000 7.85233 -90.0614 42.3429 -62.4871 -84.5199 -134.781 -25.1183 -18.0745 -65.9788 PRESSAVG: 8450000 -9.23275 26.4714 14.915 26.4713 -12.3856 -16.0539 14.915 -16.0539 0.343 GPRESSAVG: 8450000 -9.58187 26.388 14.7111 26.1166 -12.2692 -15.6509 14.8767 -15.791 0.335178 TIMING: 8450000 CPU: 22229, 0.00256847/step Wall: 22229, 0.00256847/step, 1.10587 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8450000 608.7603 1903.4254 1834.7286 106.5449 -212173.4881 17766.0921 0.0000 0.0000 34259.5781 -155694.3586 296.5878 -189953.9367 -155599.7847 299.0261 -76.7308 -47.5488 562720.4990 -7.0918 -7.1720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8450000 WRITING COORDINATES TO RESTART FILE AT STEP 8450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8451000 -45.8185 -42.0965 1.34236 -42.096 -184.432 2.26594 1.34271 2.26687 -307.374 GPRESSURE: 8451000 -30.7881 -24.4997 -43.1214 -30.2897 -132.131 -73.5457 33.1211 72.4523 -275.336 PRESSAVG: 8451000 -20.855 8.30689 16.7031 8.30686 27.7947 -27.6354 16.7031 -27.6354 -8.18033 GPRESSAVG: 8451000 -20.6308 8.33231 17.0392 8.75394 27.6942 -27.2298 16.8143 -28.0369 -8.28084 TIMING: 8451000 CPU: 22231.6, 0.00258426/step Wall: 22231.6, 0.00258426/step, 1.11195 hours remaining, 210.066406 MB of memory in use. ENERGY: 8451000 624.4386 1881.1683 1839.5572 111.1121 -212897.2009 17909.0240 0.0000 0.0000 34510.7359 -156021.1647 298.7621 -190531.9007 -155931.1497 298.8931 -179.2084 -146.0849 562368.8811 -0.4136 -0.4058 PRESSURE: 8452000 -251.841 88.9929 -32.5951 88.9931 211.712 -115.311 -32.5957 -115.311 -20.1419 GPRESSURE: 8452000 -219.799 45.3718 -62.6629 95.8911 241.545 -104.766 13.2347 -89.1631 16.2758 PRESSAVG: 8452000 1.26681 24.3339 7.15341 24.3339 2.49644 -12.3282 7.15343 -12.3282 8.25838 GPRESSAVG: 8452000 1.06172 23.9831 6.80821 24.6852 2.42297 -12.7127 7.31681 -11.8756 8.31473 TIMING: 8452000 CPU: 22234.2, 0.00256987/step Wall: 22234.2, 0.00256987/step, 1.10504 hours remaining, 210.066406 MB of memory in use. ENERGY: 8452000 630.1571 1911.4059 1848.4816 104.9263 -213296.7267 18273.7828 0.0000 0.0000 34524.9566 -156003.0165 298.8852 -190527.9730 -155912.9456 298.4882 -20.0903 12.6739 561920.5668 4.0072 3.9331 LDB: ============= START OF LOAD BALANCING ============== 22238.2 LDB: ============== END OF LOAD BALANCING =============== 22238.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22238.2 LDB: ============= START OF LOAD BALANCING ============== 22238.4 LDB: Largest compute 5796 load 0.022756 is 19.0% of average load 0.119767 LDB: Average compute 0.001361 is 1.1% of average load 0.119767 LDB: TIME 22238.4 LOAD: AVG 0.119767 MAX 0.164989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.02 MB LDB: TIME 22238.4 LOAD: AVG 0.119767 MAX 0.164989 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: TIME 22238.4 LOAD: AVG 0.119767 MAX 0.164989 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22238.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22238.4 PRESSURE: 8453000 -25.0419 -27.0058 104.979 -27.0065 99.5905 0.824284 104.979 0.82497 -47.0046 GPRESSURE: 8453000 -21.8509 -67.6722 193.962 -71.5238 191.355 -3.28953 -9.3862 -24.5734 -33.7717 PRESSAVG: 8453000 22.9826 14.9739 -14.3872 14.9738 24.4031 -10.3514 -14.3872 -10.3514 -43.9271 GPRESSAVG: 8453000 23.192 15.504 -13.9302 14.448 24.653 -10.3328 -14.4915 -10.5879 -44.2478 TIMING: 8453000 CPU: 22236.7, 0.00257393/step Wall: 22236.7, 0.00257393/step, 1.10607 hours remaining, 211.019531 MB of memory in use. ENERGY: 8453000 639.8038 1860.5725 1841.9633 108.2931 -213241.7259 18294.9781 0.0000 0.0000 34420.3487 -156075.7663 297.9796 -190496.1150 -155973.1017 298.1847 9.1813 45.2440 561421.2329 1.1529 1.1991 PRESSURE: 8454000 23.6826 -97.3755 -15.8535 -97.3736 104.928 -53.6869 -15.8537 -53.6863 78.9798 GPRESSURE: 8454000 87.3309 -72.0581 -85.5719 -162.203 155.206 -5.89458 27.2895 56.7031 63.5657 PRESSAVG: 8454000 28.1666 28.7361 -4.92256 28.7361 19.5122 2.85147 -4.92256 2.85148 -42.8937 GPRESSAVG: 8454000 27.9474 28.8059 -5.45315 28.8233 19.6007 3.05603 -5.07273 3.01295 -42.7898 TIMING: 8454000 CPU: 22239.3, 0.00256607/step Wall: 22239.3, 0.00256607/step, 1.10198 hours remaining, 211.222656 MB of memory in use. ENERGY: 8454000 642.1390 1933.2999 1803.6634 100.2791 -213482.9547 18396.6139 0.0000 0.0000 34392.2151 -156214.7443 297.7360 -190606.9594 -156133.3950 297.8767 69.1968 102.0341 560036.8422 1.5950 1.5861 PRESSURE: 8455000 141.781 -121.296 88.4051 -121.297 -92.8866 30.292 88.4055 30.2927 -148.161 GPRESSURE: 8455000 149.432 -73.5357 125.396 -130.379 -78.1782 80.576 19.4264 51.8472 -67.1469 PRESSAVG: 8455000 -11.0126 -8.08208 -15.5392 -8.08204 -1.12311 23.1958 -15.5392 23.1957 -3.64361 GPRESSAVG: 8455000 -10.9262 -8.29639 -14.9742 -7.84232 -1.26713 23.4158 -15.6365 22.5891 -3.57215 TIMING: 8455000 CPU: 22241.9, 0.00256947/step Wall: 22241.9, 0.00256947/step, 1.10273 hours remaining, 211.222656 MB of memory in use. ENERGY: 8455000 632.2916 1912.9033 1838.7275 121.7556 -213061.0645 18139.7656 0.0000 0.0000 34738.5431 -155677.0778 300.7342 -190415.6209 -155580.7394 298.4987 -33.0887 1.3688 562244.6796 -5.2598 -5.2552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8455000 WRITING COORDINATES TO RESTART FILE AT STEP 8455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8456000 -150.714 5.88554 -196.615 5.88547 191.502 20.9374 -196.614 20.9362 -245.838 GPRESSURE: 8456000 -131.018 -8.07944 -238.715 -79.1434 201.822 -35.533 -136.135 93.4145 -187.313 PRESSAVG: 8456000 20.1316 -34.6309 -8.66651 -34.6309 5.72762 9.88545 -8.66651 9.88547 -10.6179 GPRESSAVG: 8456000 19.8072 -34.458 -8.87922 -34.4804 5.68119 9.60229 -8.22965 10.5777 -10.5097 TIMING: 8456000 CPU: 22245.7, 0.00387915/step Wall: 22245.7, 0.00387915/step, 1.66372 hours remaining, 211.222656 MB of memory in use. ENERGY: 8456000 624.5400 1925.2414 1845.3035 116.5600 -212899.1140 18122.8369 0.0000 0.0000 34698.9931 -155565.6392 300.3918 -190264.6323 -155474.9973 299.3044 -68.3502 -38.8361 563181.7552 5.0804 4.9929 LDB: ============= START OF LOAD BALANCING ============== 22249.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22249.8 LDB: =============== DONE WITH MIGRATION ================ 22249.8 LDB: ============= START OF LOAD BALANCING ============== 22250 LDB: Largest compute 5796 load 0.021842 is 18.2% of average load 0.119909 LDB: Average compute 0.001357 is 1.1% of average load 0.119909 LDB: TIME 22250 LOAD: AVG 0.119909 MAX 0.168906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 22250 LOAD: AVG 0.119909 MAX 0.168906 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: TIME 22250 LOAD: AVG 0.119909 MAX 0.168906 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: ============== END OF LOAD BALANCING =============== 22250 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22250 PRESSURE: 8457000 -83.6576 -99.1597 -80.3949 -99.159 -152.355 8.12775 -80.3941 8.12822 82.0296 GPRESSURE: 8457000 -44.1691 -24.4015 -98.7789 -169.733 -117.747 26.2878 -52.1146 28.9583 104.659 PRESSAVG: 8457000 10.8563 22.4433 1.43121 22.4434 -28.805 -7.24211 1.43124 -7.24209 3.6931 GPRESSAVG: 8457000 11.0098 22.3867 0.870801 21.9889 -29.3081 -7.35157 1.6974 -7.42548 3.85886 TIMING: 8457000 CPU: 22248.3, 0.00257841/step Wall: 22248.3, 0.00257841/step, 1.10513 hours remaining, 211.261719 MB of memory in use. ENERGY: 8457000 640.5852 1900.1920 1856.4245 105.1312 -212702.5887 17920.9867 0.0000 0.0000 34693.6367 -155585.6325 300.3455 -190279.2692 -155492.5265 299.8149 -51.3277 -19.0857 560727.2764 -4.7519 -4.8131 PRESSURE: 8458000 -91.4247 226.12 15.4006 226.119 -76.4979 -97.9558 15.3998 -97.9572 -60.8198 GPRESSURE: 8458000 -66.5972 229.986 -25.3781 236.327 22.5263 -107.543 -8.7542 -61.8989 -72.7309 PRESSAVG: 8458000 11.4491 17.8496 -10.5023 17.8496 -25.4711 -13.8407 -10.5023 -13.8407 26.6059 GPRESSAVG: 8458000 11.3967 17.8417 -10.3794 18.1464 -25.293 -14.124 -10.5849 -13.6954 26.2801 TIMING: 8458000 CPU: 22250.9, 0.00256291/step Wall: 22250.9, 0.00256291/step, 1.09778 hours remaining, 211.261719 MB of memory in use. ENERGY: 8458000 624.4454 1855.4722 1832.3384 91.8461 -212902.6494 18104.0188 0.0000 0.0000 34624.8228 -155769.7056 299.7498 -190394.5284 -155671.8330 298.9905 -76.2475 -38.9339 562268.9437 4.1946 4.1279 PRESSURE: 8459000 -10.8434 -14.2736 -56.8543 -14.2738 67.8403 -41.7347 -56.8536 -41.7339 -158.221 GPRESSURE: 8459000 69.3708 -57.5287 -30.992 2.3698 92.7491 -9.1515 -70.6144 -38.4616 -161.919 PRESSAVG: 8459000 37.9883 27.7398 -27.1012 27.7397 -7.32181 1.28901 -27.1012 1.28898 -24.132 GPRESSAVG: 8459000 37.9293 27.5649 -26.9833 28.4374 -7.51783 1.64592 -26.9705 0.949044 -24.0154 TIMING: 8459000 CPU: 22253.5, 0.00256286/step Wall: 22253.5, 0.00256286/step, 1.09705 hours remaining, 211.261719 MB of memory in use. ENERGY: 8459000 653.7170 1825.2785 1816.2303 99.4800 -213710.9442 18439.1420 0.0000 0.0000 34675.2593 -156201.8372 300.1864 -190877.0965 -156110.1521 298.3441 -33.7413 0.0669 561218.7474 2.1782 2.1320 PRESSURE: 8460000 -227.642 -137.924 143.547 -137.924 -145.355 -7.35571 143.546 -7.35541 74.2741 GPRESSURE: 8460000 -180.019 -127.672 146.931 -167.489 -104.527 80.5494 119.617 -142.774 84.8286 PRESSAVG: 8460000 11.815 -19.2566 8.15685 -19.2566 12.0861 -21.5127 8.1568 -21.5127 -36.6835 GPRESSAVG: 8460000 11.8786 -19.0255 8.20854 -20.1624 12.343 -21.671 7.74109 -21.5619 -36.8818 TIMING: 8460000 CPU: 22256, 0.00256354/step Wall: 22256, 0.00256354/step, 1.09663 hours remaining, 211.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8460000 669.6271 1902.8240 1828.6542 103.9317 -212798.7280 18068.3792 0.0000 0.0000 34438.9180 -155786.3938 298.1404 -190225.3118 -155696.6879 298.3364 -99.5743 -66.5726 561791.0171 -4.2608 -4.2201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8460000 WRITING COORDINATES TO RESTART FILE AT STEP 8460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22260.1 LDB: ============== END OF LOAD BALANCING =============== 22260.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22260.1 LDB: ============= START OF LOAD BALANCING ============== 22260.4 LDB: Largest compute 5796 load 0.021608 is 18.0% of average load 0.119903 LDB: Average compute 0.001357 is 1.1% of average load 0.119903 LDB: TIME 22260.4 LOAD: AVG 0.119903 MAX 0.165749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 22260.4 LOAD: AVG 0.119903 MAX 0.165749 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 22260.4 LOAD: AVG 0.119903 MAX 0.165749 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: ============== END OF LOAD BALANCING =============== 22260.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22260.4 PRESSURE: 8461000 21.3185 130.123 -131.425 130.125 -75.417 -159.436 -131.425 -159.437 -13.4444 GPRESSURE: 8461000 64.9722 142.898 -150.525 100.148 -70.0622 -140.942 -223.244 -131.035 25.9421 PRESSAVG: 8461000 10.6889 -16.6917 0.373733 -16.6917 -5.57643 -5.03935 0.373721 -5.03934 -9.66774 GPRESSAVG: 8461000 10.6101 -16.6559 0.334339 -17.1074 -5.39574 -4.807 0.718822 -4.90873 -9.6131 TIMING: 8461000 CPU: 22258.7, 0.00264008/step Wall: 22258.7, 0.00264008/step, 1.12863 hours remaining, 210.992188 MB of memory in use. ENERGY: 8461000 643.1581 1879.3702 1824.9344 116.2426 -213091.4294 18365.5368 0.0000 0.0000 34676.8222 -155585.3651 300.1999 -190262.1873 -155495.6999 299.1910 -22.5143 6.9507 563292.2654 -1.5184 -1.4662 PRESSURE: 8462000 -126.865 115.783 197.036 115.783 -131.61 -171.319 197.036 -171.318 5.5657 GPRESSURE: 8462000 -132.211 49.4058 147.119 102.206 -78.9772 -209.653 166.564 -129.641 48.0346 PRESSAVG: 8462000 -2.33103 24.4042 6.08573 24.4042 -13.0063 1.51472 6.08573 1.5147 24.8061 GPRESSAVG: 8462000 -2.59882 24.2746 5.76012 24.8206 -12.9146 1.31826 5.94075 1.88075 24.8474 TIMING: 8462000 CPU: 22261.2, 0.00256214/step Wall: 22261.2, 0.00256214/step, 1.0946 hours remaining, 210.992188 MB of memory in use. ENERGY: 8462000 678.9952 1917.9244 1814.2230 104.6624 -213060.3328 18253.2675 0.0000 0.0000 34593.6111 -155697.6492 299.4795 -190291.2603 -155610.3728 299.6288 -84.3033 -54.3846 562599.9762 3.1562 3.1113 PRESSURE: 8463000 -32.3013 -12.3699 -136.497 -12.3708 -231.934 105.664 -136.497 105.664 161.612 GPRESSURE: 8463000 -3.25173 -94.9414 -115.578 112.416 -166.608 113.712 -91.9924 80.7901 172.757 PRESSAVG: 8463000 -20.992 -2.39641 10.6088 -2.39643 -22.3592 -12.6624 10.6088 -12.6624 23.5891 GPRESSAVG: 8463000 -20.8866 -1.90125 10.6748 -2.04195 -22.4273 -12.4882 10.6765 -13.0967 23.4385 TIMING: 8463000 CPU: 22263.8, 0.00255861/step Wall: 22263.8, 0.00255861/step, 1.09238 hours remaining, 210.992188 MB of memory in use. ENERGY: 8463000 597.4935 1939.4707 1813.3788 111.4601 -212976.3009 18082.5065 0.0000 0.0000 34544.3102 -155887.6811 299.0527 -190431.9913 -155795.6418 298.8935 -34.2079 0.9658 563879.8068 -6.5874 -6.6252 PRESSURE: 8464000 -175.927 -70.3308 18.4048 -70.3309 155.285 55.1961 18.4034 55.1966 -25.7935 GPRESSURE: 8464000 -84.924 -94.8796 -0.918352 -112.187 141.556 101.351 -21.1562 -57.4403 4.63437 PRESSAVG: 8464000 -15.2425 -0.942309 14.1667 -0.942273 -0.781513 17.7267 14.1667 17.7267 15.4349 GPRESSAVG: 8464000 -15.2949 -1.33422 14.2987 -0.915069 -0.614571 17.5229 14.3033 17.5962 15.6156 TIMING: 8464000 CPU: 22266.3, 0.00256359/step Wall: 22266.3, 0.00256359/step, 1.0938 hours remaining, 210.992188 MB of memory in use. ENERGY: 8464000 681.3344 1908.6927 1838.3369 112.8501 -213299.2926 18237.6835 0.0000 0.0000 34592.8544 -155927.5407 299.4730 -190520.3951 -155840.0833 298.5685 -15.4786 20.4220 561539.9240 -0.1964 -0.0979 LDB: ============= START OF LOAD BALANCING ============== 22270.4 LDB: ============== END OF LOAD BALANCING =============== 22270.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22270.4 LDB: ============= START OF LOAD BALANCING ============== 22270.6 LDB: Largest compute 5796 load 0.022927 is 19.1% of average load 0.119757 LDB: Average compute 0.001364 is 1.1% of average load 0.119757 LDB: TIME 22270.6 LOAD: AVG 0.119757 MAX 0.165255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.898 MB LDB: TIME 22270.6 LOAD: AVG 0.119757 MAX 0.165255 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: TIME 22270.6 LOAD: AVG 0.119757 MAX 0.165255 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22270.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22270.6 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8465000 WRITING COORDINATES TO RESTART FILE AT STEP 8465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8465000 -3.23838 94.5097 100.866 94.5103 73.3639 17.1116 100.867 17.1098 -55.7256 GPRESSURE: 8465000 21.9545 52.7188 -15.9425 110.723 93.8207 -1.3815 147.367 20.9892 -7.87279 PRESSAVG: 8465000 -31.6134 -13.5796 9.1212 -13.5795 -11.7459 -1.68586 9.12122 -1.68581 32.9328 GPRESSAVG: 8465000 -31.1376 -13.3049 8.60121 -13.5221 -12.0013 -1.57047 9.3002 -1.78873 32.7663 TIMING: 8465000 CPU: 22268.9, 0.00259339/step Wall: 22268.9, 0.00259339/step, 1.10579 hours remaining, 211.914062 MB of memory in use. ENERGY: 8465000 619.3648 1859.3694 1837.0435 112.1734 -213396.6880 18310.0470 0.0000 0.0000 34679.4786 -155979.2113 300.2229 -190658.6900 -155883.2943 298.7371 4.8000 35.9675 562890.1365 -3.4755 -3.4575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8465000 WRITING VELOCITIES TO RESTART FILE AT STEP 8465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8466000 -39.1638 23.18 93.3772 23.1809 199.769 -110.179 93.3788 -110.178 21.5659 GPRESSURE: 8466000 -66.3112 -32.5276 87.4363 44.4269 283.344 -89.2474 87.5228 -69.8065 56.4822 PRESSAVG: 8466000 -10.9505 18.8638 9.27337 18.8638 4.21893 -22.0355 9.27342 -22.0355 11.8187 GPRESSAVG: 8466000 -11.1167 18.4926 9.67453 18.6015 4.4279 -22.1567 8.9773 -22.0678 11.7699 TIMING: 8466000 CPU: 22271.5, 0.00257266/step Wall: 22271.5, 0.00257266/step, 1.09624 hours remaining, 211.914062 MB of memory in use. ENERGY: 8466000 624.0584 1860.8289 1826.2059 110.4955 -213178.4373 18273.7470 0.0000 0.0000 34561.2259 -155921.8757 299.1992 -190483.1017 -155821.5293 298.4452 60.7236 91.1715 562412.3104 1.6957 1.6937 PRESSURE: 8467000 195.394 46.0438 -97.0162 46.0443 -174.015 -28.3313 -97.0149 -28.3314 -156.965 GPRESSURE: 8467000 195.755 132.557 -19.0764 -2.83565 -114.275 41.7016 -112.867 -30.9346 -107.391 PRESSAVG: 8467000 -73.0543 -9.90211 -0.0598237 -9.90211 0.0932128 -6.21002 -0.0598121 -6.21001 51.1738 GPRESSAVG: 8467000 -72.8251 -9.28966 0.111722 -10.2603 0.00249869 -6.0451 0.107645 -5.91771 51.3536 TIMING: 8467000 CPU: 22274.1, 0.00256445/step Wall: 22274.1, 0.00256445/step, 1.09203 hours remaining, 211.914062 MB of memory in use. ENERGY: 8467000 628.0268 1888.1069 1818.5812 110.3205 -213312.7254 18177.1026 0.0000 0.0000 34676.1539 -156014.4336 300.1941 -190690.5875 -155912.7784 298.8113 -45.1954 -8.6371 561919.6100 -7.2624 -7.1563 PRESSURE: 8468000 -71.4038 -161.234 -5.27306 -161.234 -62.9361 39.5813 -5.27323 39.5823 -24.1255 GPRESSURE: 8468000 36.809 -166.803 25.411 -142.417 -94.0916 -16.9818 38.204 46.5812 -6.52216 PRESSAVG: 8468000 -17.8479 -0.716812 2.94812 -0.71679 22.1696 -12.6933 2.94808 -12.6933 7.93903 GPRESSAVG: 8468000 -17.8385 -1.26896 2.9173 -0.229895 22.3938 -12.6825 3.09147 -12.8566 7.93388 TIMING: 8468000 CPU: 22276.6, 0.00257069/step Wall: 22276.6, 0.00257069/step, 1.09397 hours remaining, 211.914062 MB of memory in use. ENERGY: 8468000 625.2363 1890.1992 1821.9722 113.7477 -212639.2176 18048.5063 0.0000 0.0000 34570.9723 -155568.5836 299.2836 -190139.5559 -155479.6748 299.2388 -52.8218 -21.2683 561391.6720 4.0869 4.1631 LDB: ============= START OF LOAD BALANCING ============== 22280.7 LDB: ============== END OF LOAD BALANCING =============== 22280.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22280.7 LDB: ============= START OF LOAD BALANCING ============== 22280.9 LDB: Largest compute 5796 load 0.022082 is 18.4% of average load 0.119846 LDB: Average compute 0.001364 is 1.1% of average load 0.119846 LDB: TIME 22280.9 LOAD: AVG 0.119846 MAX 0.167817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.719 MB LDB: TIME 22280.9 LOAD: AVG 0.119846 MAX 0.167817 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.719 MB LDB: TIME 22280.9 LOAD: AVG 0.119846 MAX 0.167817 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.719 MB LDB: ============== END OF LOAD BALANCING =============== 22280.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22280.9 PRESSURE: 8469000 -296.002 42.4998 -56.8874 42.5006 -278.25 -44.5281 -56.8876 -44.5279 -34.0886 GPRESSURE: 8469000 -269.185 30.3569 11.4128 88.0895 -229.341 12.7653 -84.0785 -135.534 -16.7697 PRESSAVG: 8469000 -0.391009 -10.3891 -5.4376 -10.3891 9.80418 -27.9243 -5.43763 -27.9243 -19.1959 GPRESSAVG: 8469000 -0.0359144 -9.7066 -5.76376 -10.7088 9.48048 -28.2066 -5.74695 -27.2234 -19.1715 TIMING: 8469000 CPU: 22279.2, 0.00257605/step Wall: 22279.2, 0.00257605/step, 1.09554 hours remaining, 212.746094 MB of memory in use. ENERGY: 8469000 638.6927 1902.7556 1826.4764 104.1943 -213082.6113 18056.5670 0.0000 0.0000 34756.3784 -155797.5468 300.8886 -190553.9252 -155707.4922 299.3619 -202.7800 -171.7653 561299.3650 -3.2609 -3.2423 PRESSURE: 8470000 -9.41714 -2.07761 -43.6732 -2.07824 15.5283 31.5151 -43.673 31.5159 57.9706 GPRESSURE: 8470000 32.2877 53.1979 -140.018 -20.9232 89.966 108.784 59.02 12.6665 33.6983 PRESSAVG: 8470000 -3.26752 19.5287 0.161819 19.5287 -36.977 0.0229047 0.16184 0.0229094 18.5795 GPRESSAVG: 8470000 -3.63538 18.9071 0.280603 19.6309 -36.6355 0.303338 0.333885 -0.207315 18.6122 TIMING: 8470000 CPU: 22281.8, 0.00256415/step Wall: 22281.8, 0.00256415/step, 1.08976 hours remaining, 212.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8470000 623.9769 1931.6113 1834.7771 103.7045 -213006.7145 17992.5858 0.0000 0.0000 34489.4597 -156030.5992 298.5779 -190520.0589 -155944.5307 298.8902 21.3606 51.9840 560002.5378 -7.2217 -7.2196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8470000 WRITING COORDINATES TO RESTART FILE AT STEP 8470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8471000 306.11 26.6426 2.76515 26.6432 201.948 89.8328 2.76541 89.831 -32.5856 GPRESSURE: 8471000 337.692 17.0846 -21.2606 24.3571 210.194 73.2337 -61.4146 185.628 30.9959 PRESSAVG: 8471000 30.5231 4.2357 7.78521 4.23569 16.0109 -12.7126 7.78522 -12.7126 -51.7851 GPRESSAVG: 8471000 30.644 4.05227 8.11408 4.14463 15.959 -13.2696 7.96943 -12.819 -51.792 TIMING: 8471000 CPU: 22284.4, 0.00265339/step Wall: 22284.4, 0.00265339/step, 1.12696 hours remaining, 212.871094 MB of memory in use. ENERGY: 8471000 628.2174 1880.0157 1836.0794 113.3468 -213160.1705 18376.6357 0.0000 0.0000 34663.3153 -155662.5603 300.0830 -190325.8756 -155564.1003 299.5106 158.4909 192.9608 560054.9645 -1.7504 -1.7296 PRESSURE: 8472000 122.224 134.779 56.9822 134.779 -94.1518 -124.658 56.9825 -124.658 328.536 GPRESSURE: 8472000 193.967 96.5176 88.0792 143.781 -62.0048 -118.948 98.0466 -112.902 330.816 PRESSAVG: 8472000 19.1798 -6.68479 19.4547 -6.68481 4.87866 -46.7795 19.4547 -46.7795 -5.64026 GPRESSAVG: 8472000 19.4118 -6.81111 19.4724 -6.68835 4.86547 -46.2722 19.545 -46.8748 -5.62723 TIMING: 8472000 CPU: 22287, 0.00256893/step Wall: 22287, 0.00256893/step, 1.09037 hours remaining, 212.871094 MB of memory in use. ENERGY: 8472000 690.8353 1877.9530 1817.9840 101.5815 -213185.6779 18426.5469 0.0000 0.0000 34667.1524 -155603.6249 300.1162 -190270.7773 -155508.3375 299.7469 118.8694 154.2594 559431.0193 6.1394 6.2167 LDB: ============= START OF LOAD BALANCING ============== 22291 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22291 LDB: =============== DONE WITH MIGRATION ================ 22291 LDB: ============= START OF LOAD BALANCING ============== 22291.3 LDB: Largest compute 5796 load 0.023023 is 19.2% of average load 0.119917 LDB: Average compute 0.001361 is 1.1% of average load 0.119917 LDB: TIME 22291.3 LOAD: AVG 0.119917 MAX 0.168595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.66 MB LDB: TIME 22291.3 LOAD: AVG 0.119917 MAX 0.168595 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: TIME 22291.3 LOAD: AVG 0.119917 MAX 0.168595 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22291.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22291.3 PRESSURE: 8473000 -8.25861 62.688 46.2773 62.6888 -253.625 -162.137 46.2766 -162.138 156.437 GPRESSURE: 8473000 19.0612 41.8371 26.8337 20.5862 -216.255 -65.6807 48.9121 -183.329 199.441 PRESSAVG: 8473000 -41.1871 -0.106774 -17.5251 -0.106783 13.3331 16.7917 -17.5251 16.7916 9.97528 GPRESSAVG: 8473000 -41.4645 -0.211117 -17.6633 0.318733 13.3266 16.8677 -17.8436 16.8878 10.4154 TIMING: 8473000 CPU: 22289.6, 0.00260511/step Wall: 22289.6, 0.00260511/step, 1.105 hours remaining, 210.429688 MB of memory in use. ENERGY: 8473000 618.4992 1838.9961 1843.8603 109.3571 -212846.7125 18078.8002 0.0000 0.0000 34351.6283 -156005.5713 297.3847 -190357.1995 -155910.2469 299.3175 -35.1490 0.7491 561062.3317 -5.9596 -5.9075 PRESSURE: 8474000 -264.269 40.4555 76.2222 40.4572 73.7183 132.69 76.2211 132.691 -121.62 GPRESSURE: 8474000 -242.343 41.8249 7.75142 22.2636 111.781 119.372 58.5467 192.152 -93.2959 PRESSAVG: 8474000 21.6385 21.1205 2.35587 21.1205 23.3045 -15.2926 2.35583 -15.2926 -39.4125 GPRESSAVG: 8474000 21.9321 20.8787 2.31928 20.9019 23.3273 -15.3701 1.86514 -15.1337 -39.642 TIMING: 8474000 CPU: 22292.2, 0.002563/step Wall: 22292.2, 0.002563/step, 1.08643 hours remaining, 210.500000 MB of memory in use. ENERGY: 8474000 638.6198 1834.3485 1846.9195 102.1087 -212641.1973 17997.1132 0.0000 0.0000 34509.1255 -155712.9620 298.7482 -190222.0876 -155619.5030 299.0564 -104.0567 -74.6194 563841.8995 1.8435 1.8724 PRESSURE: 8475000 -65.4106 28.4874 -169.149 28.4864 -127.552 54.8102 -169.148 54.8103 -119.393 GPRESSURE: 8475000 -38.4379 -2.57008 -234.182 101.298 -102.993 62.027 -74.4735 23.1415 -63.4213 PRESSAVG: 8475000 0.192391 17.7568 -8.33734 17.7568 -11.4152 34.547 -8.33736 34.547 10.5798 GPRESSAVG: 8475000 0.022648 18.3554 -8.41838 17.7328 -11.1153 34.9204 -7.94953 33.966 10.3992 TIMING: 8475000 CPU: 22294.7, 0.00257014/step Wall: 22294.7, 0.00257014/step, 1.08874 hours remaining, 210.500000 MB of memory in use. ENERGY: 8475000 635.3582 1944.5582 1809.9684 98.3650 -212706.9681 18064.0144 0.0000 0.0000 34622.2235 -155532.4803 299.7272 -190154.7038 -155437.2198 299.3998 -104.1185 -68.2840 562970.9879 -0.2143 -0.2311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8475000 WRITING COORDINATES TO RESTART FILE AT STEP 8475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8476000 -125.08 -58.087 -227.88 -58.0866 -216.879 181.704 -227.88 181.703 126.481 GPRESSURE: 8476000 -86.5518 -88.4844 -217.579 -108.87 -128.52 123.057 -184.236 148.636 102.98 PRESSAVG: 8476000 40.3347 -4.99315 -18.9353 -4.99316 -9.74208 42.2052 -18.9353 42.2051 -13.6909 GPRESSAVG: 8476000 40.7079 -4.69551 -19.0505 -5.36369 -9.98411 41.8962 -18.9466 41.9534 -13.946 TIMING: 8476000 CPU: 22297.3, 0.00259049/step Wall: 22297.3, 0.00259049/step, 1.09664 hours remaining, 210.500000 MB of memory in use. ENERGY: 8476000 636.4721 1838.1042 1828.0981 114.8253 -212837.0845 18117.4649 0.0000 0.0000 34435.7857 -155866.3342 298.1132 -190302.1198 -155774.4309 298.9730 -71.8262 -37.3639 562000.2589 5.6339 5.5926 LDB: ============= START OF LOAD BALANCING ============== 22301.4 LDB: ============== END OF LOAD BALANCING =============== 22301.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22301.4 LDB: ============= START OF LOAD BALANCING ============== 22301.6 LDB: Largest compute 5796 load 0.022513 is 18.8% of average load 0.119795 LDB: Average compute 0.001368 is 1.1% of average load 0.119795 LDB: TIME 22301.6 LOAD: AVG 0.119795 MAX 0.162684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.922 MB LDB: TIME 22301.6 LOAD: AVG 0.119795 MAX 0.162684 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: TIME 22301.6 LOAD: AVG 0.119795 MAX 0.162684 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22301.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22301.6 PRESSURE: 8477000 -58.3232 -21.4053 -17.3214 -21.4052 -64.3681 -69.8625 -17.3203 -69.8612 105.708 GPRESSURE: 8477000 -30.8876 -58.6041 -52.6299 -9.28734 -31.2645 -74.0259 -53.4075 -42.3328 149.779 PRESSAVG: 8477000 28.8106 15.7554 1.84789 15.7553 -24.6237 39.624 1.84792 39.624 -6.53243 GPRESSAVG: 8477000 28.5132 15.3648 1.69179 15.9595 -24.7024 39.4995 1.66104 40.4144 -6.47969 TIMING: 8477000 CPU: 22299.9, 0.00258282/step Wall: 22299.9, 0.00258282/step, 1.09267 hours remaining, 210.375000 MB of memory in use. ENERGY: 8477000 621.9576 1876.0960 1842.8449 110.8070 -212970.4787 18281.9949 0.0000 0.0000 34524.4561 -155712.3223 298.8809 -190236.7784 -155625.8596 298.4753 -5.6613 29.2091 563358.5460 -0.7818 -0.8896 PRESSURE: 8478000 -49.8443 -103.384 25.1148 -103.384 112.08 38.1334 25.1152 38.1331 -96.9969 GPRESSURE: 8478000 -76.8859 -208.767 37.9022 -71.1153 162.518 16.4023 -28.0726 57.5934 -40.8096 PRESSAVG: 8478000 4.9843 19.7133 -13.2397 19.7133 5.05658 0.406664 -13.2397 0.406648 -9.79504 GPRESSAVG: 8478000 4.98399 19.0343 -13.1045 19.8197 4.93156 0.232383 -13.2347 -0.138851 -9.73971 TIMING: 8478000 CPU: 22302.5, 0.0025754/step Wall: 22302.5, 0.0025754/step, 1.08882 hours remaining, 210.578125 MB of memory in use. ENERGY: 8478000 657.4209 1891.8713 1864.4693 108.6029 -213022.7570 18062.6292 0.0000 0.0000 34768.0813 -155669.6819 300.9900 -190437.7633 -155579.1330 299.3579 -11.5872 14.9408 562550.8302 0.0819 0.0586 PRESSURE: 8479000 53.6268 -108.911 59.1495 -108.91 -235.96 53.4019 59.1493 53.4024 -115.868 GPRESSURE: 8479000 75.1605 -151.631 -55.4116 -80.0581 -191.554 95.0231 210.861 57.7728 -85.1331 PRESSAVG: 8479000 27.221 40.0593 -29.3487 40.0593 -8.86922 9.91978 -29.3486 9.9198 -21.7631 GPRESSAVG: 8479000 26.9229 40.6457 -29.5214 40.0896 -8.8697 10.2333 -29.4815 9.95058 -21.3765 TIMING: 8479000 CPU: 22305.1, 0.00257544/step Wall: 22305.1, 0.00257544/step, 1.08812 hours remaining, 210.578125 MB of memory in use. ENERGY: 8479000 673.3162 1908.5796 1839.6270 108.7997 -213089.1299 18300.5961 0.0000 0.0000 34611.9554 -155646.2558 299.6384 -190258.2112 -155554.7798 299.6890 -99.4003 -67.1755 563791.0462 -1.1371 -1.1078 PRESSURE: 8480000 1.67506 -154.76 -144.561 -154.759 -39.8799 -51.4383 -144.561 -51.4394 -103.963 GPRESSURE: 8480000 55.107 -170.732 -103.825 -169.189 -50.0007 10.2372 -139.832 -50.6143 -53.4261 PRESSAVG: 8480000 27.1918 -9.91531 2.0101 -9.9153 4.17306 28.7568 2.01008 28.7568 -27.0183 GPRESSAVG: 8480000 27.1032 -9.78209 2.00727 -10.1836 4.71972 28.9594 2.38892 28.7521 -27.0589 TIMING: 8480000 CPU: 22307.6, 0.0025751/step Wall: 22307.6, 0.0025751/step, 1.08726 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8480000 637.4363 1880.1745 1828.7022 117.3515 -212625.3560 18109.6304 0.0000 0.0000 34457.5251 -155594.5360 298.3014 -190052.0611 -155499.0694 299.3983 -47.3892 -16.1066 563911.2948 1.4488 1.5880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8480000 WRITING COORDINATES TO RESTART FILE AT STEP 8480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22311.7 LDB: ============== END OF LOAD BALANCING =============== 22311.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22311.7 LDB: ============= START OF LOAD BALANCING ============== 22311.9 LDB: Largest compute 5796 load 0.022649 is 18.9% of average load 0.119817 LDB: Average compute 0.001358 is 1.1% of average load 0.119817 LDB: TIME 22312 LOAD: AVG 0.119817 MAX 0.167722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.281 MB LDB: TIME 22312 LOAD: AVG 0.119817 MAX 0.167722 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: TIME 22312 LOAD: AVG 0.119817 MAX 0.167722 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: ============== END OF LOAD BALANCING =============== 22312 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22312 PRESSURE: 8481000 140.191 -8.62605 -251.18 -8.62596 148.728 30.0076 -251.18 30.0097 128.416 GPRESSURE: 8481000 183.234 -72.5575 -304.001 19.5995 132.905 -25.4402 -215.374 110.218 188.61 PRESSAVG: 8481000 -15.6524 14.3332 4.456 14.3332 21.0709 7.36145 4.45603 7.36145 22.8341 GPRESSAVG: 8481000 -15.2438 14.5325 4.27669 14.3185 21.0069 7.2342 4.47609 7.62512 22.4007 TIMING: 8481000 CPU: 22310.3, 0.00261551/step Wall: 22310.3, 0.00261551/step, 1.1036 hours remaining, 210.562500 MB of memory in use. ENERGY: 8481000 662.0910 1899.0737 1841.6315 110.7974 -212879.6435 18326.6824 0.0000 0.0000 34555.7243 -155483.6433 299.1516 -190039.3676 -155389.2627 299.8756 139.1116 168.2494 561009.6174 9.4175 9.3879 PRESSURE: 8482000 -179.442 47.6112 -41.4494 47.6109 39.055 25.0519 -41.4494 25.0502 -5.47837 GPRESSURE: 8482000 -189.499 125.288 47.974 -23.8768 86.3866 43.3452 -74.5182 25.5563 65.0323 PRESSAVG: 8482000 6.40916 32.7573 -8.51596 32.7574 19.299 8.62514 -8.51595 8.62516 -7.17532 GPRESSAVG: 8482000 6.40894 32.7857 -8.24378 32.7112 19.2421 8.0816 -8.93773 9.35718 -7.19112 TIMING: 8482000 CPU: 22312.8, 0.00257243/step Wall: 22312.8, 0.00257243/step, 1.08471 hours remaining, 210.632812 MB of memory in use. ENERGY: 8482000 660.8001 1799.2079 1823.6979 109.5192 -212668.6809 17992.2513 0.0000 0.0000 34829.7583 -155453.4462 301.5239 -190283.2045 -155355.2702 299.9572 -48.6219 -12.6933 561494.2256 6.1776 6.1533 PRESSURE: 8483000 -2.71463 11.263 69.6891 11.2622 -28.9871 -75.0222 69.6895 -75.0219 -233.524 GPRESSURE: 8483000 -6.51941 89.9797 -2.02034 9.02022 -21.6693 -54.9835 53.1846 -37.8797 -138.059 PRESSAVG: 8483000 2.14071 -0.894267 0.835846 -0.894288 10.9568 10.9271 0.835854 10.9271 -21.4966 GPRESSAVG: 8483000 1.85264 -1.24264 0.735181 -0.36639 10.9546 11.0723 1.32037 10.6136 -21.2792 TIMING: 8483000 CPU: 22315.4, 0.00257696/step Wall: 22315.4, 0.00257696/step, 1.0859 hours remaining, 210.632812 MB of memory in use. ENERGY: 8483000 686.7297 1872.9215 1841.2774 103.9746 -212950.9600 18229.4778 0.0000 0.0000 34754.9895 -155461.5896 300.8766 -190216.5790 -155363.7344 299.5989 -88.4087 -55.4160 562360.9363 -2.7997 -2.8240 PRESSURE: 8484000 -204.196 -80.4419 -95.9129 -80.4424 -144.855 -65.7928 -95.9127 -65.7934 132.458 GPRESSURE: 8484000 -141.288 -122.773 -81.6654 -34.4302 -74.857 -84.6352 -58.1739 -57.4074 96.2085 PRESSAVG: 8484000 8.19564 -3.21711 -7.74501 -3.21712 -18.7673 6.24043 -7.745 6.2404 15.6298 GPRESSAVG: 8484000 8.36956 -2.97509 -7.45293 -3.17679 -18.6774 6.28899 -7.7426 6.40415 15.6287 TIMING: 8484000 CPU: 22318, 0.00257385/step Wall: 22318, 0.00257385/step, 1.08388 hours remaining, 210.632812 MB of memory in use. ENERGY: 8484000 666.1868 1916.4781 1849.7155 105.7194 -212561.4315 18047.3564 0.0000 0.0000 34610.4507 -155365.5246 299.6253 -189975.9753 -155269.2642 299.9153 -72.1976 -39.9788 563830.3847 1.6861 1.7736 LDB: ============= START OF LOAD BALANCING ============== 22322 LDB: ============== END OF LOAD BALANCING =============== 22322 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22322 LDB: ============= START OF LOAD BALANCING ============== 22322.3 LDB: Largest compute 5796 load 0.023870 is 19.9% of average load 0.119835 LDB: Average compute 0.001350 is 1.1% of average load 0.119835 LDB: TIME 22322.3 LOAD: AVG 0.119835 MAX 0.167992 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 22322.3 LOAD: AVG 0.119835 MAX 0.167992 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: TIME 22322.3 LOAD: AVG 0.119835 MAX 0.167992 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22322.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22322.3 PRESSURE: 8485000 129.38 15.1034 -110.344 15.1035 -6.64472 -36.4068 -110.345 -36.4082 198.025 GPRESSURE: 8485000 113.879 -56.9221 -92.1235 142.801 36.5515 -34.1374 -117.495 9.26585 279.564 PRESSAVG: 8485000 -11.8037 -37.8275 -6.95065 -37.8275 21.9542 9.03304 -6.95064 9.03305 -2.27195 GPRESSAVG: 8485000 -11.8457 -37.6863 -6.87907 -38.1508 22.0429 9.2051 -6.80137 9.08398 -2.57528 TIMING: 8485000 CPU: 22320.6, 0.0025901/step Wall: 22320.6, 0.0025901/step, 1.09 hours remaining, 211.144531 MB of memory in use. ENERGY: 8485000 635.9339 1857.6534 1841.2674 102.7809 -212758.8793 18240.9274 0.0000 0.0000 34617.2074 -155463.1091 299.6838 -190080.3165 -155372.0383 299.8199 106.9202 143.3313 561024.2844 2.6262 2.5407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8485000 WRITING COORDINATES TO RESTART FILE AT STEP 8485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8486000 -64.8339 71.9324 -97.9132 71.9328 257.914 -2.05304 -97.9134 -2.05405 21.3801 GPRESSURE: 8486000 -9.22017 -92.1676 -113.603 165.874 277.074 1.43893 -18.9691 -65.9748 52.5545 PRESSAVG: 8486000 0.543773 7.19468 3.48091 7.19469 54.152 7.13724 3.48091 7.13724 -41.3518 GPRESSAVG: 8486000 0.738813 6.93571 3.07884 7.63737 53.817 6.7096 3.43977 7.0815 -41.433 TIMING: 8486000 CPU: 22323.2, 0.00266237/step Wall: 22323.2, 0.00266237/step, 1.11967 hours remaining, 211.347656 MB of memory in use. ENERGY: 8486000 635.0307 1884.1734 1847.1733 115.3228 -212633.6218 18184.3694 0.0000 0.0000 34836.5207 -155131.0314 301.5824 -189967.5521 -155037.0966 300.7608 71.4867 106.8029 561657.4606 4.4480 4.3743 PRESSURE: 8487000 -10.5355 149.273 45.4699 149.273 -91.8051 -42.2594 45.4717 -42.259 -183.458 GPRESSURE: 8487000 34.6859 122.549 73.6051 178.008 -23.5637 -19.2034 6.72568 -50.8955 -198.669 PRESSAVG: 8487000 1.42786 -2.56336 2.47495 -2.56336 21.1995 -6.90973 2.47494 -6.90971 -26.4513 GPRESSAVG: 8487000 1.07663 -2.13932 2.34514 -2.58411 21.4376 -6.72356 2.69484 -7.06486 -26.2031 TIMING: 8487000 CPU: 22325.8, 0.00256373/step Wall: 22325.8, 0.00256373/step, 1.07748 hours remaining, 211.347656 MB of memory in use. ENERGY: 8487000 654.7355 1944.2445 1821.6508 112.7456 -212641.2691 18125.9491 0.0000 0.0000 34543.3375 -155438.6061 299.0443 -189981.9437 -155346.3711 300.4507 -95.2661 -62.5156 562301.2830 -1.2746 -1.2296 PRESSURE: 8488000 228.265 63.301 67.2264 63.3012 368.704 44.6313 67.2257 44.6299 376.197 GPRESSURE: 8488000 211.599 24.9817 132.737 165.308 427.632 39.1244 2.29107 78.8967 435.541 PRESSAVG: 8488000 -17.5099 8.52142 -6.8307 8.52136 -9.73198 5.56507 -6.83068 5.56505 20.8433 GPRESSAVG: 8488000 -17.3367 8.33347 -6.53133 8.53975 -9.8574 5.2333 -6.90637 5.77801 20.9481 TIMING: 8488000 CPU: 22328.4, 0.00256577/step Wall: 22328.4, 0.00256577/step, 1.07762 hours remaining, 211.347656 MB of memory in use. ENERGY: 8488000 621.3342 1911.8956 1817.2944 115.0765 -213329.2562 18576.2739 0.0000 0.0000 34665.4518 -155621.9298 300.1015 -190287.3816 -155528.9609 299.5314 324.3890 358.2573 561912.0891 -2.1329 -2.0820 LDB: ============= START OF LOAD BALANCING ============== 22332.4 LDB: ============== END OF LOAD BALANCING =============== 22332.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22332.4 LDB: ============= START OF LOAD BALANCING ============== 22332.6 LDB: Largest compute 5796 load 0.022958 is 19.2% of average load 0.119864 LDB: Average compute 0.001360 is 1.1% of average load 0.119864 LDB: TIME 22332.6 LOAD: AVG 0.119864 MAX 0.168105 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.914 MB LDB: TIME 22332.6 LOAD: AVG 0.119864 MAX 0.168105 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.934 MB LDB: TIME 22332.6 LOAD: AVG 0.119864 MAX 0.168105 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22332.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22332.7 PRESSURE: 8489000 -208.96 -37.61 166.393 -37.6099 -60.273 46.0649 166.394 46.0658 -111.131 GPRESSURE: 8489000 -146.618 -105.116 110.337 -74.296 -70.5765 117.529 178.738 34.6902 -55.9351 PRESSAVG: 8489000 -23.89 -35.2902 3.13425 -35.2902 -15.6807 -37.6323 3.13425 -37.6323 27.7873 GPRESSAVG: 8489000 -23.7541 -35.4455 2.94202 -35.8728 -15.6348 -37.309 3.22496 -38.0517 27.7495 TIMING: 8489000 CPU: 22330.9, 0.00258329/step Wall: 22330.9, 0.00258329/step, 1.08427 hours remaining, 211.640625 MB of memory in use. ENERGY: 8489000 644.3310 1867.2038 1845.6298 112.3861 -212411.5482 17921.7759 0.0000 0.0000 34647.3126 -155372.9090 299.9444 -190020.2216 -155277.3150 300.1979 -126.7879 -91.0432 562523.1987 -3.9278 -3.8798 PRESSURE: 8490000 217.162 -24.6706 -3.70385 -24.671 32.1377 -71.1666 -3.70448 -71.1655 3.79808 GPRESSURE: 8490000 136.298 -22.3562 -6.04498 -101.631 90.4648 -31.528 -37.6294 -84.1372 102.343 PRESSAVG: 8490000 0.0725764 -0.985037 -15.305 -0.985039 -18.4792 25.7906 -15.3051 25.7906 13.9067 GPRESSAVG: 8490000 -0.142149 -0.334733 -15.0986 -0.971695 -18.5083 25.2335 -15.2944 26.5743 14.1234 TIMING: 8490000 CPU: 22333.5, 0.00256864/step Wall: 22333.5, 0.00256864/step, 1.0774 hours remaining, 211.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8490000 631.4535 1925.6957 1827.4857 100.6868 -212756.1402 18215.0772 0.0000 0.0000 34638.6376 -155417.1036 299.8693 -190055.7412 -155319.9725 300.0052 84.3658 109.7017 561477.1407 -1.5000 -1.5090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8490000 WRITING COORDINATES TO RESTART FILE AT STEP 8490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8491000 -47.8145 -18.9383 20.6597 -18.9373 -225.335 63.6555 20.6598 63.6544 62.3867 GPRESSURE: 8491000 -5.50184 -19.8465 4.09422 17.8307 -146.987 42.6156 74.7272 51.9291 49.4164 PRESSAVG: 8491000 23.2228 14.975 -8.85636 14.975 -9.31495 6.67443 -8.85638 6.67442 -5.36245 GPRESSAVG: 8491000 23.0199 14.5195 -9.17326 15.0653 -9.10351 6.86826 -8.46486 6.32344 -5.35949 TIMING: 8491000 CPU: 22336.1, 0.00258403/step Wall: 22336.1, 0.00258403/step, 1.08314 hours remaining, 211.710938 MB of memory in use. ENERGY: 8491000 664.8511 1904.2662 1821.0818 108.7260 -212674.3751 17961.0032 0.0000 0.0000 34785.0589 -155429.3879 301.1369 -190214.4468 -155330.3467 299.7626 -70.2544 -34.3575 559740.2837 2.8485 2.8523 PRESSURE: 8492000 272.847 -29.3438 -51.0562 -29.3448 88.7079 85.5458 -51.0559 85.5448 98.5637 GPRESSURE: 8492000 277.6 9.09362 -31.7253 -83.9167 153.932 -24.3037 -30.0392 180.353 129.567 PRESSAVG: 8492000 6.93466 8.96778 -8.94806 8.9678 -26.0795 30.9209 -8.94804 30.9209 18.3345 GPRESSAVG: 8492000 7.06793 9.50533 -9.01461 8.54682 -26.0028 30.9624 -8.90709 30.937 18.1953 TIMING: 8492000 CPU: 22338.7, 0.00256425/step Wall: 22338.7, 0.00256425/step, 1.07414 hours remaining, 211.710938 MB of memory in use. ENERGY: 8492000 603.5205 1849.0605 1830.1834 112.9614 -213015.2510 18307.2119 0.0000 0.0000 34532.1750 -155780.1383 298.9477 -190312.3133 -155685.2861 299.7558 153.3730 187.0329 561753.6490 -0.2701 -0.2465 LDB: ============= START OF LOAD BALANCING ============== 22342.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22342.7 LDB: =============== DONE WITH MIGRATION ================ 22342.7 LDB: ============= START OF LOAD BALANCING ============== 22342.9 LDB: Largest compute 5829 load 0.023618 is 19.7% of average load 0.119877 LDB: Average compute 0.001355 is 1.1% of average load 0.119877 LDB: TIME 22342.9 LOAD: AVG 0.119877 MAX 0.169918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.855 MB LDB: TIME 22342.9 LOAD: AVG 0.119877 MAX 0.169918 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 22342.9 LOAD: AVG 0.119877 MAX 0.169918 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22342.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22343 PRESSURE: 8493000 -25.1449 66.7766 -24.1183 66.7752 185.43 19.4243 -24.1184 19.4237 231.62 GPRESSURE: 8493000 -40.1672 17.3287 35.7157 90.0437 251.605 -83.1135 -104.766 44.0564 270.841 PRESSAVG: 8493000 9.14414 -16.4833 -2.71784 -16.4833 1.81736 1.00271 -2.71783 1.00272 3.68288 GPRESSAVG: 8493000 9.0948 -16.9697 -2.60171 -15.9135 1.83008 0.558556 -3.88222 0.540915 3.58367 TIMING: 8493000 CPU: 22341.2, 0.0025788/step Wall: 22341.2, 0.0025788/step, 1.07951 hours remaining, 211.949219 MB of memory in use. ENERGY: 8493000 643.8656 1877.0392 1841.7614 106.7150 -213304.0291 18497.4126 0.0000 0.0000 34787.8891 -155549.3462 301.1614 -190337.2352 -155457.1025 298.7490 130.6351 160.7599 563071.2088 4.8815 4.8362 PRESSURE: 8494000 113.478 -9.12645 0.052359 -9.12648 -31.8498 -53.3477 0.0526214 -53.3465 215.766 GPRESSURE: 8494000 175.386 32.142 -57.7946 -84.528 22.6379 -36.7262 -34.9645 -115.122 177.678 PRESSAVG: 8494000 -17.7655 1.66402 4.19003 1.66402 19.7425 25.6197 4.19005 25.6197 14.5049 GPRESSAVG: 8494000 -17.7284 1.85684 3.95196 1.62514 19.631 25.8307 4.67506 25.8445 14.6505 TIMING: 8494000 CPU: 22343.8, 0.00256784/step Wall: 22343.8, 0.00256784/step, 1.07421 hours remaining, 212.152344 MB of memory in use. ENERGY: 8494000 674.1893 1846.3993 1837.4774 112.1194 -213089.4347 18385.8436 0.0000 0.0000 34674.4280 -155558.9777 300.1792 -190233.4057 -155476.2128 299.2581 99.1314 125.2339 561748.7649 5.4940 5.5177 PRESSURE: 8495000 -59.6055 -132.731 33.7506 -132.73 -108.423 55.7932 33.7503 55.793 118.061 GPRESSURE: 8495000 14.5503 -160.745 52.2 -160.531 -95.0794 79.5006 33.9344 16.5588 139.868 PRESSAVG: 8495000 15.4743 -2.90042 -24.3416 -2.90037 -25.7022 -17.2646 -24.3416 -17.2646 13.1358 GPRESSAVG: 8495000 15.4266 -3.14551 -23.8072 -2.73328 -25.5571 -17.3627 -24.4649 -17.1719 13.0238 TIMING: 8495000 CPU: 22346.4, 0.00257241/step Wall: 22346.4, 0.00257241/step, 1.07541 hours remaining, 212.152344 MB of memory in use. ENERGY: 8495000 595.4126 1920.3416 1848.7970 117.4858 -212995.4285 18127.0267 0.0000 0.0000 34359.6021 -156026.7627 297.4537 -190386.3648 -155930.1461 298.9297 -16.6560 19.7797 562087.3016 0.9693 0.9644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8495000 WRITING COORDINATES TO RESTART FILE AT STEP 8495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8496000 -27.5475 -29.4947 111.277 -29.4946 -77.2153 99.4179 111.277 99.4171 -11.8295 GPRESSURE: 8496000 29.0277 -37.1875 141.894 62.3429 -23.329 102.347 45.385 122.947 -33.5453 PRESSAVG: 8496000 -12.3214 -19.3324 47.1925 -19.3324 -1.88607 -17.5406 47.1925 -17.5406 14.6217 GPRESSAVG: 8496000 -12.5378 -19.617 46.544 -18.9898 -1.98533 -17.465 47.4764 -17.6558 14.9449 TIMING: 8496000 CPU: 22349, 0.00258424/step Wall: 22349, 0.00258424/step, 1.07964 hours remaining, 212.152344 MB of memory in use. ENERGY: 8496000 639.3113 1870.3104 1839.2146 102.0287 -213380.7637 18249.2802 0.0000 0.0000 34446.0200 -156234.5985 298.2018 -190680.6186 -156135.0107 298.1201 -38.8641 -9.2822 562816.7488 0.1381 0.1406 LDB: ============= START OF LOAD BALANCING ============== 22353 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22353 LDB: =============== DONE WITH MIGRATION ================ 22353 LDB: ============= START OF LOAD BALANCING ============== 22353.2 LDB: Largest compute 5829 load 0.021436 is 17.9% of average load 0.119857 LDB: Average compute 0.001353 is 1.1% of average load 0.119857 LDB: TIME 22353.2 LOAD: AVG 0.119857 MAX 0.170784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.324 MB LDB: TIME 22353.2 LOAD: AVG 0.119857 MAX 0.170784 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.328 MB LDB: TIME 22353.2 LOAD: AVG 0.119857 MAX 0.170784 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.328 MB LDB: ============== END OF LOAD BALANCING =============== 22353.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22353.3 PRESSURE: 8497000 123.028 -13.6837 156.956 -13.6833 -164.995 107.116 156.957 107.116 151.738 GPRESSURE: 8497000 196.777 -24.7358 201.87 39.3379 -142.183 83.5944 205.055 192.999 157.273 PRESSAVG: 8497000 5.65475 1.11709 57.9525 1.11706 -18.4349 -17.3545 57.9525 -17.3545 0.747287 GPRESSAVG: 8497000 5.73374 1.75166 58.6073 0.486321 -18.2821 -17.6175 57.9685 -17.1786 0.517827 TIMING: 8497000 CPU: 22351.5, 0.0025772/step Wall: 22351.5, 0.0025772/step, 1.07598 hours remaining, 210.605469 MB of memory in use. ENERGY: 8497000 620.8526 1852.0970 1832.4210 108.7547 -213184.1802 18116.8860 0.0000 0.0000 34249.5898 -156403.5791 296.5013 -190653.1689 -156313.2974 297.2567 36.5904 70.6222 560698.1334 -4.0110 -4.0102 PRESSURE: 8498000 19.5812 126.386 175.423 126.387 -339.68 163.466 175.423 163.466 -406.157 GPRESSURE: 8498000 -7.49074 118.701 199.99 177.502 -353.638 173.198 123.969 169.381 -275.944 PRESSAVG: 8498000 19.6116 17.0742 21.0692 17.0742 -31.1631 3.88337 21.0692 3.88334 8.94784 GPRESSAVG: 8498000 19.6221 16.5228 20.5518 17.5378 -31.2688 3.97179 21.4728 3.7064 9.11498 TIMING: 8498000 CPU: 22354.1, 0.00256429/step Wall: 22354.1, 0.00256429/step, 1.06988 hours remaining, 210.675781 MB of memory in use. ENERGY: 8498000 636.1897 1932.3678 1824.2422 100.1814 -213009.2180 18002.1735 0.0000 0.0000 34551.7522 -155962.3112 299.1172 -190514.0634 -155871.8050 297.7035 -242.0854 -212.3576 561870.8487 -0.8679 -0.8439 PRESSURE: 8499000 -178.004 77.7704 -91.4214 77.7712 -204.279 21.294 -91.4215 21.295 -345.628 GPRESSURE: 8499000 -184.688 82.7977 -76.1898 100.605 -194.643 -7.99314 -65.9816 23.2774 -250.526 PRESSAVG: 8499000 -22.5477 1.59923 -4.42555 1.59923 -14.4934 20.9524 -4.4255 20.9524 19.6387 GPRESSAVG: 8499000 -22.4929 1.92052 -3.97016 1.21109 -14.6834 20.9353 -4.59148 20.7277 19.7653 TIMING: 8499000 CPU: 22356.7, 0.00256946/step Wall: 22356.7, 0.00256946/step, 1.07132 hours remaining, 210.675781 MB of memory in use. ENERGY: 8499000 645.1602 1863.4905 1835.5663 109.3046 -212698.7182 17795.3244 0.0000 0.0000 34459.8931 -155989.9791 298.3219 -190449.8722 -155896.6157 298.9772 -242.6369 -209.9524 562741.6140 -5.8008 -5.8037 PRESSURE: 8500000 -144.217 11.8577 23.4536 11.8581 -341.162 8.46805 23.4544 8.46812 -238.672 GPRESSURE: 8500000 -102.322 37.0622 -15.2636 30.6644 -339.403 -12.1271 -7.90021 -43.6957 -199.054 PRESSAVG: 8500000 31.2342 11.1649 10.1204 11.1649 -20.2288 -20.7893 10.1204 -20.7894 -10.5167 GPRESSAVG: 8500000 31.2264 10.7987 9.55775 10.8721 -20.3034 -20.6026 10.4217 -20.7652 -10.6013 TIMING: 8500000 CPU: 22359.2, 0.00256448/step Wall: 22359.2, 0.00256448/step, 1.06853 hours remaining, 210.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8500000 653.4658 1873.1797 1849.3060 96.8111 -212581.8539 17845.6422 0.0000 0.0000 34552.4765 -155710.9725 299.1234 -190263.4491 -155611.1463 299.1872 -241.3505 -213.5934 563666.0514 0.1629 0.1072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8500000 WRITING COORDINATES TO RESTART FILE AT STEP 8500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22363.3 LDB: ============== END OF LOAD BALANCING =============== 22363.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22363.3 LDB: ============= START OF LOAD BALANCING ============== 22363.6 LDB: Largest compute 5829 load 0.021923 is 18.3% of average load 0.119819 LDB: Average compute 0.001364 is 1.1% of average load 0.119819 LDB: TIME 22363.6 LOAD: AVG 0.119819 MAX 0.169552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.836 MB LDB: TIME 22363.6 LOAD: AVG 0.119819 MAX 0.169552 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.84 MB LDB: TIME 22363.6 LOAD: AVG 0.119819 MAX 0.169552 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.84 MB LDB: ============== END OF LOAD BALANCING =============== 22363.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22363.6 PRESSURE: 8501000 222.501 -226.432 -46.6281 -226.434 -153.031 133.526 -46.6266 133.527 45.0921 GPRESSURE: 8501000 165.786 -275.897 -10.2515 -136.368 -134.503 138.239 -45.0563 135.612 177.154 PRESSAVG: 8501000 22.9961 -28.3765 -4.42245 -28.3765 1.33444 -32.1721 -4.42244 -32.1721 -11.8255 GPRESSAVG: 8501000 22.6793 -28.4542 -4.25524 -28.1374 1.95248 -32.3049 -4.2578 -32.1046 -12.1351 TIMING: 8501000 CPU: 22361.9, 0.00263879/step Wall: 22361.9, 0.00263879/step, 1.09876 hours remaining, 210.921875 MB of memory in use. ENERGY: 8501000 655.3491 1877.1412 1826.1290 106.5665 -213048.2311 18339.6850 0.0000 0.0000 34513.9344 -155729.4260 298.7898 -190243.3604 -155638.9373 299.2264 38.1872 69.4793 562269.3621 4.1683 4.1656 PRESSURE: 8502000 -154.679 87.3812 -85.4323 87.3814 -92.191 124.527 -85.432 124.527 -99.816 GPRESSURE: 8502000 -106.902 -16.6817 -37.2365 81.3251 -111.733 93.1799 -71.7536 129.284 -31.3092 PRESSAVG: 8502000 27.0043 5.96724 -8.12398 5.96724 1.85911 9.44254 -8.12395 9.44248 -14.6182 GPRESSAVG: 8502000 27.1577 6.24604 -7.87854 5.85742 1.42057 9.44585 -8.49196 9.5294 -14.7036 TIMING: 8502000 CPU: 22364.5, 0.00259694/step Wall: 22364.5, 0.00259694/step, 1.08062 hours remaining, 210.921875 MB of memory in use. ENERGY: 8502000 651.6233 1856.9907 1819.6855 112.8819 -212847.6533 17966.7229 0.0000 0.0000 34627.4601 -155812.2888 299.7726 -190439.7489 -155717.2464 299.2997 -115.5621 -83.3148 563521.4361 4.7484 4.6249 PRESSURE: 8503000 292.6 154.028 -72.2919 154.028 153.574 -123.088 -72.2927 -123.087 268.927 GPRESSURE: 8503000 351.165 84.5079 -21.9219 120.881 114.37 -24.1565 -189.039 -117.723 352.656 PRESSAVG: 8503000 11.9401 -7.72558 4.94808 -7.72555 -0.686657 16.2047 4.94813 16.2047 1.63283 GPRESSAVG: 8503000 11.9282 -7.72824 4.7871 -7.76423 -0.959891 16.5666 5.03385 15.6296 1.60679 TIMING: 8503000 CPU: 22367, 0.00257161/step Wall: 22367, 0.00257161/step, 1.06936 hours remaining, 210.921875 MB of memory in use. ENERGY: 8503000 619.0010 1856.1691 1835.9343 111.1928 -213333.9319 18430.4295 0.0000 0.0000 34613.9893 -155867.2158 299.6560 -190481.2052 -155785.1364 299.2405 238.3671 272.7301 559458.5153 4.2954 4.1917 PRESSURE: 8504000 9.28393 52.9893 -87.5811 52.9905 -126.172 -87.9998 -87.5807 -87.9997 -148.43 GPRESSURE: 8504000 32.5598 68.4769 -108.489 111.463 -114.659 -54.1927 -120.401 -86.4603 -91.2553 PRESSAVG: 8504000 -2.16619 -6.42622 6.55159 -6.42625 26.5402 7.46379 6.55159 7.46383 -6.17586 GPRESSAVG: 8504000 -1.95659 -6.17615 6.59802 -6.52586 26.4505 6.85234 6.75212 7.7576 -6.44451 TIMING: 8504000 CPU: 22369.6, 0.00256763/step Wall: 22369.6, 0.00256763/step, 1.06699 hours remaining, 210.921875 MB of memory in use. ENERGY: 8504000 628.1270 1862.3284 1843.2531 103.6171 -213058.3489 18045.6433 0.0000 0.0000 34450.4022 -156124.9778 298.2398 -190575.3800 -156027.6453 298.7746 -88.4393 -57.7849 561840.1685 6.0661 6.0165 LDB: ============= START OF LOAD BALANCING ============== 22373.6 LDB: ============== END OF LOAD BALANCING =============== 22373.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22373.6 LDB: ============= START OF LOAD BALANCING ============== 22373.9 LDB: Largest compute 5830 load 0.021822 is 18.2% of average load 0.119761 LDB: Average compute 0.001361 is 1.1% of average load 0.119761 LDB: TIME 22373.9 LOAD: AVG 0.119761 MAX 0.169783 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 22373.9 LOAD: AVG 0.119761 MAX 0.169783 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: TIME 22373.9 LOAD: AVG 0.119761 MAX 0.169783 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: ============== END OF LOAD BALANCING =============== 22373.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22373.9 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8505000 WRITING COORDINATES TO RESTART FILE AT STEP 8505000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8505000 40.0497 -17.678 -145.17 -17.6777 -18.0323 -102.275 -145.17 -102.276 37.2798 GPRESSURE: 8505000 28.005 -10.2422 -18.2092 -55.3273 124.409 -60.4873 -189.934 -145.008 6.99535 PRESSAVG: 8505000 -18.3896 2.94971 7.46796 2.9497 -5.22832 10.1825 7.46797 10.1824 33.3242 GPRESSAVG: 8505000 -18.7055 2.7396 7.60059 2.94792 -5.12317 10.4306 7.66311 10.2925 33.5387 TIMING: 8505000 CPU: 22372.2, 0.00259058/step Wall: 22372.2, 0.00259058/step, 1.07581 hours remaining, 209.351562 MB of memory in use. ENERGY: 8505000 656.3705 1824.2508 1862.9518 108.7731 -213238.5911 18281.8811 0.0000 0.0000 34527.9431 -155976.4206 298.9111 -190504.3637 -155880.5263 298.3546 19.7657 53.1363 562695.2027 3.2354 3.2367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8505000 WRITING VELOCITIES TO RESTART FILE AT STEP 8505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8506000 -169.254 -42.0479 -46.626 -42.048 -45.772 39.6122 -46.6255 39.6135 -44.6274 GPRESSURE: 8506000 -108.882 -60.2184 -57.4813 43.427 -14.2356 -53.2508 -75.9356 93.2981 -24.3445 PRESSAVG: 8506000 -8.91688 -8.56824 -29.281 -8.56825 -6.73244 -22.4089 -29.281 -22.4089 20.9475 GPRESSAVG: 8506000 -8.77459 -8.45187 -29.3035 -8.53374 -6.88 -22.4543 -29.6541 -22.6177 20.8343 TIMING: 8506000 CPU: 22374.8, 0.00257173/step Wall: 22374.8, 0.00257173/step, 1.06727 hours remaining, 209.351562 MB of memory in use. ENERGY: 8506000 668.7118 1900.5045 1854.8947 100.5648 -212969.7011 18174.4463 0.0000 0.0000 34311.0649 -155959.5142 297.0335 -190270.5791 -155869.3721 298.4627 -86.5510 -49.1540 561615.3669 1.7661 1.7266 PRESSURE: 8507000 184.989 -45.9002 158.906 -45.9007 128.717 -133.387 158.907 -133.388 -96.1971 GPRESSURE: 8507000 253.54 -51.5404 198.253 -58.8419 156.729 -198.756 126.851 -142.094 -86.0718 PRESSAVG: 8507000 19.8263 -11.37 33.6861 -11.37 17.2772 -24.8149 33.6861 -24.815 -10.2422 GPRESSAVG: 8507000 19.9608 -11.447 33.6905 -11.4219 17.3898 -25.0982 33.9741 -24.379 -10.1442 TIMING: 8507000 CPU: 22377.3, 0.00256871/step Wall: 22377.3, 0.00256871/step, 1.0653 hours remaining, 209.351562 MB of memory in use. ENERGY: 8507000 660.8354 1915.5271 1844.7136 104.9249 -213302.2860 18496.8937 0.0000 0.0000 34387.6393 -155891.7521 297.6964 -190279.3914 -155794.3169 298.7177 72.5029 108.0655 563480.2026 8.9538 9.0688 PRESSURE: 8508000 289.232 -100.413 45.6683 -100.414 16.7419 145.2 45.6677 145.2 140.801 GPRESSURE: 8508000 322.252 -35.4575 102.475 -155.306 20.641 271.163 76.9653 56.0245 195.026 PRESSAVG: 8508000 -7.39614 5.63855 25.4233 5.63856 11.5273 0.22761 25.4233 0.227575 -1.27607 GPRESSAVG: 8508000 -7.40656 5.5008 25.8819 5.75578 11.684 0.477383 25.236 -0.346434 -1.3515 TIMING: 8508000 CPU: 22379.9, 0.00256368/step Wall: 22379.9, 0.00256368/step, 1.0625 hours remaining, 209.351562 MB of memory in use. ENERGY: 8508000 652.6704 1895.0959 1849.0765 102.5171 -213645.2211 18694.3849 0.0000 0.0000 34456.0997 -155995.3767 298.2891 -190451.4764 -155899.9454 298.6184 148.9251 179.3064 564049.1860 0.9517 0.9753 LDB: ============= START OF LOAD BALANCING ============== 22383.9 LDB: ============== END OF LOAD BALANCING =============== 22383.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22383.9 LDB: ============= START OF LOAD BALANCING ============== 22384.2 LDB: Largest compute 5829 load 0.022467 is 18.8% of average load 0.119814 LDB: Average compute 0.001357 is 1.1% of average load 0.119814 LDB: TIME 22384.2 LOAD: AVG 0.119814 MAX 0.172343 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.148 MB LDB: TIME 22384.2 LOAD: AVG 0.119814 MAX 0.172343 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 22384.2 LOAD: AVG 0.119814 MAX 0.172343 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: ============== END OF LOAD BALANCING =============== 22384.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22384.2 PRESSURE: 8509000 127.068 113.458 -262.442 113.458 -0.801121 -66.5401 -262.443 -66.5391 -11.1363 GPRESSURE: 8509000 168.693 65.9448 -286.658 155.749 16.7864 -42.955 -257.583 -62.7427 30.1946 PRESSAVG: 8509000 6.41198 -2.16243 -12.6118 -2.16241 5.51826 17.188 -12.6118 17.188 -1.80142 GPRESSAVG: 8509000 6.3816 -1.9262 -12.5532 -2.03711 5.37599 17.3159 -12.7838 17.2223 -1.72369 TIMING: 8509000 CPU: 22382.5, 0.00258175/step Wall: 22382.5, 0.00258175/step, 1.06927 hours remaining, 210.066406 MB of memory in use. ENERGY: 8509000 600.9245 1867.9202 1845.2921 119.6802 -213051.8159 18277.7997 0.0000 0.0000 34555.8147 -155784.3845 299.1523 -190340.1992 -155684.4514 298.9002 38.3767 71.8912 562136.3031 3.3763 3.3446 PRESSURE: 8510000 -65.5242 15.5627 -180.177 15.5622 138.376 -17.2516 -180.177 -17.2527 19.6736 GPRESSURE: 8510000 -5.87121 -48.2208 -237.543 51.6821 191.57 -54.0696 -102.927 41.8534 -5.25425 PRESSAVG: 8510000 -26.9617 -18.7813 -1.06016 -18.7812 -5.90353 -22.4969 -1.06015 -22.4969 21.477 GPRESSAVG: 8510000 -26.9365 -18.7875 -1.53903 -18.7538 -6.01367 -22.4013 -0.715394 -22.1697 21.5397 TIMING: 8510000 CPU: 22385.1, 0.00256336/step Wall: 22385.1, 0.00256336/step, 1.06095 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8510000 626.3314 1898.8993 1843.9286 106.0530 -213202.2710 18246.0929 0.0000 0.0000 34581.0447 -155899.9212 299.3708 -190480.9659 -155801.2592 299.4601 30.8419 60.1483 561166.1472 -3.7961 -3.8035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8510000 WRITING COORDINATES TO RESTART FILE AT STEP 8510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8511000 -62.6182 102.533 -141.62 102.533 -217.153 -41.1823 -141.62 -41.1813 -378.107 GPRESSURE: 8511000 -49.0091 88.22 -152.379 118.139 -127.386 -0.78244 -102.633 37.3386 -381.483 PRESSAVG: 8511000 -3.33437 45.2251 -0.882597 45.2252 7.20519 -13.8757 -0.882581 -13.8757 0.85598 GPRESSAVG: 8511000 -3.21878 45.5997 -0.869442 45.0759 7.39873 -13.8983 -0.764811 -13.831 0.532378 TIMING: 8511000 CPU: 22387.6, 0.0025846/step Wall: 22387.6, 0.0025846/step, 1.06902 hours remaining, 210.066406 MB of memory in use. ENERGY: 8511000 639.7289 1922.0212 1858.8720 114.3626 -212790.4900 18001.5433 0.0000 0.0000 34449.6397 -155804.3223 298.2332 -190253.9619 -155709.4706 298.8171 -219.2928 -185.9593 564142.5247 1.5756 1.5708 PRESSURE: 8512000 92.8256 132.307 96.0068 132.307 13.3637 23.6144 96.0071 23.6132 28.1918 GPRESSURE: 8512000 119.306 132.88 70.8899 68.5627 49.2687 79.8659 113.158 -10.3114 65.8025 PRESSAVG: 8512000 -17.2026 3.17533 -3.73101 3.17535 -4.27015 -9.11445 -3.73104 -9.11443 18.2557 GPRESSAVG: 8512000 -17.4799 3.24336 -3.43723 3.00099 -4.25969 -8.95776 -3.91029 -9.03322 18.3325 TIMING: 8512000 CPU: 22390.2, 0.00257479/step Wall: 22390.2, 0.00257479/step, 1.06425 hours remaining, 210.066406 MB of memory in use. ENERGY: 8512000 630.8575 1849.1175 1816.3125 92.6437 -213451.7904 18424.5995 0.0000 0.0000 34443.8828 -156194.3770 298.1833 -190638.2598 -156097.9663 297.8153 44.7937 78.1258 562924.7228 -1.0724 -1.1357 LDB: ============= START OF LOAD BALANCING ============== 22394.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22394.2 LDB: =============== DONE WITH MIGRATION ================ 22394.2 LDB: ============= START OF LOAD BALANCING ============== 22394.5 LDB: Largest compute 5796 load 0.022531 is 18.8% of average load 0.119780 LDB: Average compute 0.001349 is 1.1% of average load 0.119780 LDB: TIME 22394.5 LOAD: AVG 0.11978 MAX 0.172775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 22394.5 LOAD: AVG 0.11978 MAX 0.172775 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 22394.5 LOAD: AVG 0.11978 MAX 0.172775 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: ============== END OF LOAD BALANCING =============== 22394.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22394.5 PRESSURE: 8513000 41.3307 -90.201 -41.6416 -90.2018 37.2866 160.515 -41.6423 160.515 -10.8725 GPRESSURE: 8513000 51.328 -48.9518 -51.0877 -90.7009 6.60025 99.1058 -51.2691 145.635 98.4283 PRESSAVG: 8513000 31.0269 -16.3823 -10.1425 -16.3823 -2.41491 -13.2594 -10.1425 -13.2594 4.86728 GPRESSAVG: 8513000 31.0365 -16.1094 -10.3893 -16.4677 -2.72229 -13.1969 -9.77388 -13.4629 5.01558 TIMING: 8513000 CPU: 22392.8, 0.00259263/step Wall: 22392.8, 0.00259263/step, 1.0709 hours remaining, 210.101562 MB of memory in use. ENERGY: 8513000 647.6972 1872.5539 1819.5854 107.1978 -213165.6967 18409.0923 0.0000 0.0000 34620.7670 -155688.8031 299.7146 -190309.5701 -155588.8520 298.7677 22.5816 52.1188 563601.0534 11.1598 11.1099 PRESSURE: 8514000 52.0792 89.7333 34.5469 89.7342 31.1715 101.057 34.5473 101.055 10.9129 GPRESSURE: 8514000 147.791 101.407 28.3701 162.728 -3.75219 38.7004 -10.6021 31.9967 45.4388 PRESSAVG: 8514000 -37.1918 -10.2635 -6.76268 -10.2636 21.1958 2.34187 -6.76269 2.34187 19.9099 GPRESSAVG: 8514000 -37.2126 -10.9056 -6.49875 -9.59022 21.0502 1.9331 -7.46187 2.42842 20.1689 TIMING: 8514000 CPU: 22395.4, 0.00258014/step Wall: 22395.4, 0.00258014/step, 1.06503 hours remaining, 210.101562 MB of memory in use. ENERGY: 8514000 653.9198 1890.3236 1833.9248 104.7385 -212637.3424 18198.0005 0.0000 0.0000 34512.4855 -155443.9497 298.7772 -189956.4352 -155351.1550 299.4916 31.3879 63.1591 562730.1789 1.3046 1.3355 WRITING VELOCITIES TO RESTART FILE AT STEP 8515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8515000 -49.4902 -60.1534 -179.573 -60.1543 162.672 -140.172 -179.573 -140.174 128.884 GPRESSURE: 8515000 57.1812 -40.2828 -150.409 -106.595 191.375 -149.139 -216.297 -105.12 96.2924 PRESSAVG: 8515000 -19.9632 -18.6853 4.00537 -18.6853 -16.8356 -29.13 4.00531 -29.13 39.7492 GPRESSAVG: 8515000 -20.0345 -18.9137 3.38411 -18.9441 -16.4578 -29.0911 4.45771 -28.7932 39.6068 TIMING: 8515000 CPU: 22398, 0.00258168/step Wall: 22398, 0.00258168/step, 1.06494 hours remaining, 210.101562 MB of memory in use. ENERGY: 8515000 646.8765 1888.8500 1848.9556 111.2521 -212805.0710 18209.9923 0.0000 0.0000 34643.3301 -155455.8144 299.9100 -190099.1445 -155365.1659 300.1680 80.6885 114.9496 561931.1422 0.9835 1.0381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8515000 WRITING COORDINATES TO RESTART FILE AT STEP 8515000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8516000 255.316 43.5909 25.0491 43.5914 9.55563 -77.9823 25.0475 -77.9821 144.063 GPRESSURE: 8516000 291.985 154.014 53.717 8.427 50.348 -92.8333 120.967 -100.671 174.576 PRESSAVG: 8516000 0.95935 -6.4825 -38.0657 -6.48251 16.6556 -19.4701 -38.0657 -19.4701 -0.0503758 GPRESSAVG: 8516000 0.922279 -6.43989 -37.6988 -6.489 16.9521 -19.7637 -38.3471 -19.4812 -0.27209 TIMING: 8516000 CPU: 22400.6, 0.00263253/step Wall: 22400.6, 0.00263253/step, 1.08519 hours remaining, 210.101562 MB of memory in use. ENERGY: 8516000 610.6423 1911.6216 1834.7636 114.0753 -212657.8574 18441.9440 0.0000 0.0000 34317.9503 -155426.8603 297.0931 -189744.8107 -155332.2118 299.6678 136.3113 172.3030 562947.1199 5.8549 5.8674 LDB: ============= START OF LOAD BALANCING ============== 22404.6 LDB: ============== END OF LOAD BALANCING =============== 22404.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22404.6 LDB: ============= START OF LOAD BALANCING ============== 22404.9 LDB: Largest compute 5830 load 0.023130 is 19.3% of average load 0.119807 LDB: Average compute 0.001357 is 1.1% of average load 0.119807 LDB: TIME 22404.9 LOAD: AVG 0.119807 MAX 0.168653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 22404.9 LOAD: AVG 0.119807 MAX 0.168653 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 22404.9 LOAD: AVG 0.119807 MAX 0.168653 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 22404.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22404.9 PRESSURE: 8517000 28.1338 160.196 106.066 160.196 35.1584 -46.3636 106.066 -46.3644 90.7244 GPRESSURE: 8517000 91.0253 222.021 123.515 67.6731 54.7668 -24.8815 77.8644 -172.932 97.8375 PRESSAVG: 8517000 15.5423 -14.0697 -1.89171 -14.0697 -30.8209 -15.3867 -1.89172 -15.3867 23.4669 GPRESSAVG: 8517000 15.3136 -14.2199 -2.15223 -14.1543 -30.8417 -15.2245 -1.94676 -15.3141 23.5037 TIMING: 8517000 CPU: 22403.2, 0.00258308/step Wall: 22403.2, 0.00258308/step, 1.06409 hours remaining, 210.703125 MB of memory in use. ENERGY: 8517000 659.9382 1899.8664 1812.7758 101.8607 -213023.9204 18262.2816 0.0000 0.0000 34761.4701 -155525.7275 300.9327 -190287.1976 -155431.3484 299.4092 51.3388 81.2099 561887.7157 2.7295 2.6585 PRESSURE: 8518000 -119.127 -39.4915 -46.7116 -39.4914 91.2629 -112.557 -46.7133 -112.556 -169.075 GPRESSURE: 8518000 -61.138 -130.527 -125.121 3.72822 121.892 -82.393 1.93841 -114.716 -175.498 PRESSAVG: 8518000 4.77684 -11.8108 -0.256624 -11.8108 -20.9286 -3.34715 -0.25664 -3.34708 10.0525 GPRESSAVG: 8518000 5.04493 -11.7013 0.302358 -11.9896 -20.9298 -3.43037 -0.505145 -3.29427 9.95717 TIMING: 8518000 CPU: 22405.8, 0.00257562/step Wall: 22405.8, 0.00257562/step, 1.0603 hours remaining, 210.906250 MB of memory in use. ENERGY: 8518000 630.4156 1976.3544 1813.7559 98.7383 -212696.0574 18113.9156 0.0000 0.0000 34395.7584 -155667.1193 297.7667 -190062.8777 -155566.5317 299.3616 -65.6463 -38.2478 563382.5757 -2.0331 -1.9759 PRESSURE: 8519000 19.1417 49.0897 -48.7805 49.0896 243.335 64.6613 -48.7813 64.6629 101.328 GPRESSURE: 8519000 32.5865 103.735 -77.7322 72.5352 319.986 36.316 8.98096 60.6632 120.617 PRESSAVG: 8519000 -24.9674 21.8742 -14.5186 21.8742 41.9911 -35.741 -14.5186 -35.741 -18.7494 GPRESSAVG: 8519000 -25.1717 22.2375 -14.3648 21.6168 41.7938 -35.4776 -14.3718 -35.7887 -18.4407 TIMING: 8519000 CPU: 22408.3, 0.00257508/step Wall: 22408.3, 0.00257508/step, 1.05936 hours remaining, 210.906250 MB of memory in use. ENERGY: 8519000 603.6920 1880.5832 1822.5302 105.1113 -213107.3976 18237.2442 0.0000 0.0000 34898.6301 -155559.6067 302.1201 -190458.2368 -155463.9817 299.0675 121.2682 157.7299 561997.6196 -0.5752 -0.6062 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8520000 WRITING COORDINATES TO RESTART FILE AT STEP 8520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8520000 -70.2509 -46.627 -72.017 -46.6271 -170.939 76.2077 -72.0155 76.2066 -85.8733 GPRESSURE: 8520000 -24.6434 -0.0446432 -19.6413 -47.1747 -147.905 -21.8334 -135.742 27.3622 -55.7051 PRESSAVG: 8520000 -29.7516 28.9506 -35.2835 28.9506 23.1748 0.78363 -35.2835 0.783607 -5.10839 GPRESSAVG: 8520000 -29.7392 29.104 -34.936 28.6933 23.1136 1.21079 -35.4667 0.184594 -5.35714 TIMING: 8520000 CPU: 22410.9, 0.00258401/step Wall: 22410.9, 0.00258401/step, 1.06232 hours remaining, 210.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8520000 621.6425 1939.2050 1803.5472 109.0774 -212437.7994 17826.7167 0.0000 0.0000 34510.9337 -155626.6769 298.7638 -190137.6106 -155530.5079 299.5252 -109.0212 -76.0846 561203.9361 -3.8951 -3.9942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8520000 WRITING VELOCITIES TO RESTART FILE AT STEP 8520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22414.9 LDB: ============== END OF LOAD BALANCING =============== 22415 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22415 LDB: ============= START OF LOAD BALANCING ============== 22415.2 LDB: Largest compute 5796 load 0.023436 is 19.6% of average load 0.119740 LDB: Average compute 0.001353 is 1.1% of average load 0.119740 LDB: TIME 22415.2 LOAD: AVG 0.11974 MAX 0.16987 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.59 MB LDB: TIME 22415.2 LOAD: AVG 0.11974 MAX 0.16987 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: TIME 22415.2 LOAD: AVG 0.11974 MAX 0.16987 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22415.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22415.2 PRESSURE: 8521000 -234.377 11.3227 -24.0382 11.3232 -245.882 129.698 -24.038 129.698 31.7544 GPRESSURE: 8521000 -173.133 88.4206 -64.9647 -116.934 -260.103 135.647 -1.46401 78.4894 82.8296 PRESSAVG: 8521000 -0.808532 38.6712 -33.4353 38.6712 -6.37353 1.30195 -33.4353 1.30196 13.8765 GPRESSAVG: 8521000 -0.703563 38.3321 -34.1964 38.8789 -6.62528 1.2819 -33.375 1.37147 13.6632 TIMING: 8521000 CPU: 22413.5, 0.00259432/step Wall: 22413.5, 0.00259432/step, 1.06583 hours remaining, 210.066406 MB of memory in use. ENERGY: 8521000 630.4849 1883.1483 1835.5605 107.6675 -212573.0188 17863.5159 0.0000 0.0000 34759.4403 -155493.2015 300.9151 -190252.6418 -155393.5643 300.2924 -149.5017 -116.8019 563500.3973 2.2315 2.1114 PRESSURE: 8522000 -9.75472 -137.827 -33.2165 -137.827 -250.429 -199.329 -33.2168 -199.328 -26.5868 GPRESSURE: 8522000 32.6368 -31.8794 39.5848 -180.12 -252.427 -103.181 -84.2589 -210.581 23.836 PRESSAVG: 8522000 -3.66664 24.1146 10.2271 24.1146 -16.6731 -35.2093 10.2271 -35.2093 9.53518 GPRESSAVG: 8522000 -3.79914 23.6283 9.87139 24.1271 -16.614 -35.3026 10.447 -34.9286 9.75593 TIMING: 8522000 CPU: 22416.1, 0.00256191/step Wall: 22416.1, 0.00256191/step, 1.05181 hours remaining, 210.066406 MB of memory in use. ENERGY: 8522000 643.0094 1881.3502 1854.6028 106.4719 -213170.5678 18161.5629 0.0000 0.0000 34608.1097 -155915.4610 299.6051 -190523.5707 -155818.3429 299.3797 -95.5903 -65.3180 562323.5172 -3.6015 -3.5524 PRESSURE: 8523000 -145.214 60.4295 -80.4162 60.4295 -108.545 11.3245 -80.4167 11.3244 43.1884 GPRESSURE: 8523000 -88.2439 142.493 -23.5974 15.1084 -76.3553 -36.216 -94.7374 46.8839 51.1139 PRESSAVG: 8523000 -32.0691 14.6387 17.0171 14.6387 20.0045 20.7467 17.0171 20.7467 11.9185 GPRESSAVG: 8523000 -31.912 15.021 16.7603 14.6905 19.8414 20.3165 17.0045 21.0853 11.8389 TIMING: 8523000 CPU: 22418.6, 0.00255917/step Wall: 22418.6, 0.00255917/step, 1.04997 hours remaining, 210.066406 MB of memory in use. ENERGY: 8523000 622.7932 1872.8497 1841.7463 111.1650 -212903.4890 18165.3954 0.0000 0.0000 34657.5193 -155632.0201 300.0328 -190289.5394 -155540.1809 299.0643 -70.1901 -37.8284 561923.5080 -0.0487 -0.0772 PRESSURE: 8524000 -122.444 -45.6314 -51.7589 -45.6313 423.718 71.1289 -51.7586 71.1276 212.381 GPRESSURE: 8524000 -105.238 -49.4561 -74.9888 35.5138 449.518 79.7095 -31.6341 85.7557 277.792 PRESSAVG: 8524000 -9.60137 -33.0198 6.58431 -33.0198 30.6953 10.5213 6.58433 10.5212 -8.09623 GPRESSAVG: 8524000 -9.68012 -33.2354 7.02189 -32.934 30.6239 10.8871 6.47922 10.4722 -7.9816 TIMING: 8524000 CPU: 22421.2, 0.00255664/step Wall: 22421.2, 0.00255664/step, 1.04822 hours remaining, 210.066406 MB of memory in use. ENERGY: 8524000 617.0316 1892.0968 1828.3904 112.6135 -213224.9517 18407.9776 0.0000 0.0000 34706.1608 -155660.6810 300.4539 -190366.8418 -155567.7723 299.3276 171.2181 207.3574 560924.0145 4.3326 4.3207 LDB: ============= START OF LOAD BALANCING ============== 22425.2 LDB: ============== END OF LOAD BALANCING =============== 22425.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22425.2 LDB: ============= START OF LOAD BALANCING ============== 22425.5 LDB: Largest compute 5796 load 0.024181 is 20.2% of average load 0.119883 LDB: Average compute 0.001362 is 1.1% of average load 0.119883 LDB: TIME 22425.5 LOAD: AVG 0.119883 MAX 0.164975 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 22425.5 LOAD: AVG 0.119883 MAX 0.164975 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 22425.5 LOAD: AVG 0.119883 MAX 0.164975 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: ============== END OF LOAD BALANCING =============== 22425.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22425.5 PRESSURE: 8525000 -443.195 -20.4709 -10.4217 -20.4707 -17.6584 -150.049 -10.422 -150.049 -253.639 GPRESSURE: 8525000 -375.763 -37.5656 -29.9147 12.519 -20.3067 -152.998 -9.48787 -65.8407 -223.578 PRESSAVG: 8525000 14.9624 -11.9646 -1.98003 -11.9646 14.176 -8.18135 -1.98001 -8.18131 -28.6378 GPRESSAVG: 8525000 14.8787 -11.6349 -1.92581 -12.3367 14.3134 -8.61628 -1.58126 -8.25111 -28.8335 TIMING: 8525000 CPU: 22423.8, 0.00257607/step Wall: 22423.8, 0.00257607/step, 1.05547 hours remaining, 211.277344 MB of memory in use. ENERGY: 8525000 667.7967 1914.6404 1852.5818 109.4590 -212785.2671 17849.7750 0.0000 0.0000 34606.5738 -155784.4404 299.5918 -190391.0142 -155685.4062 299.7323 -238.1641 -206.5491 561630.4122 0.1669 0.1195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8525000 WRITING COORDINATES TO RESTART FILE AT STEP 8525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8526000 162.164 -47.8754 63.6917 -47.8765 -8.64033 123.255 63.6917 123.255 71.7851 GPRESSURE: 8526000 212.245 -42.116 127.569 29.0857 -14.102 179.201 4.78029 71.7095 117.926 PRESSAVG: 8526000 42.1889 -8.36206 10.3827 -8.36209 -10.2927 6.71926 10.3827 6.71926 -25.8177 GPRESSAVG: 8526000 41.9213 -8.21985 9.93016 -8.45655 -10.3723 6.45053 10.2482 7.04935 -25.5609 TIMING: 8526000 CPU: 22426.4, 0.00258994/step Wall: 22426.4, 0.00258994/step, 1.06044 hours remaining, 211.605469 MB of memory in use. ENERGY: 8526000 635.8633 1943.5784 1843.0528 102.1964 -213319.3856 18440.6352 0.0000 0.0000 34577.5617 -155776.4978 299.3406 -190354.0594 -155679.1551 298.9930 75.1028 105.3565 562352.5693 2.0262 1.9960 PRESSURE: 8527000 -91.851 -33.8302 -118.664 -33.8295 -237.547 65.284 -118.664 65.2842 -167.037 GPRESSURE: 8527000 -109.301 25.585 -127.491 -5.54432 -203.108 52.2481 -56.2237 31.8729 -99.3743 PRESSAVG: 8527000 20.9379 -6.02444 1.23037 -6.02446 -23.4404 1.87558 1.23035 1.87558 8.06519 GPRESSAVG: 8527000 20.7574 -6.09483 1.40377 -5.92975 -23.1523 2.05617 0.927194 1.95315 8.15977 TIMING: 8527000 CPU: 22428.9, 0.00257383/step Wall: 22428.9, 0.00257383/step, 1.05313 hours remaining, 211.605469 MB of memory in use. ENERGY: 8527000 655.7523 1928.4837 1808.1456 103.1686 -212869.8674 17988.9935 0.0000 0.0000 34595.5515 -155789.7722 299.4963 -190385.3237 -155686.4405 299.4775 -165.4782 -137.2610 562606.7479 1.8542 1.9216 PRESSURE: 8528000 165.308 19.7033 -42.0877 19.7043 210.736 46.0405 -42.087 46.0407 3.41681 GPRESSURE: 8528000 205.9 -19.1871 -77.3874 -14.4232 209.484 59.2547 -13.425 1.7153 49.7785 PRESSAVG: 8528000 -2.01038 -5.63123 3.90953 -5.63121 27.8848 -22.1816 3.90956 -22.1816 -18.9678 GPRESSAVG: 8528000 -1.8642 -5.78088 3.93856 -5.49361 27.6555 -22.323 4.07298 -22.5063 -18.7827 TIMING: 8528000 CPU: 22431.5, 0.00257423/step Wall: 22431.5, 0.00257423/step, 1.05257 hours remaining, 211.605469 MB of memory in use. ENERGY: 8528000 631.1489 1892.2553 1803.2088 103.8629 -213278.1153 18435.0945 0.0000 0.0000 34627.7480 -155784.7969 299.7751 -190412.5449 -155684.4327 298.8014 126.4871 155.0541 562168.0483 2.3022 2.3362 LDB: ============= START OF LOAD BALANCING ============== 22435.5 LDB: ============== END OF LOAD BALANCING =============== 22435.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22435.5 LDB: ============= START OF LOAD BALANCING ============== 22435.8 LDB: Largest compute 5796 load 0.022895 is 19.1% of average load 0.119756 LDB: Average compute 0.001353 is 1.1% of average load 0.119756 LDB: TIME 22435.8 LOAD: AVG 0.119756 MAX 0.167409 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 22435.8 LOAD: AVG 0.119756 MAX 0.167409 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 22435.8 LOAD: AVG 0.119756 MAX 0.167409 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: ============== END OF LOAD BALANCING =============== 22435.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22435.8 PRESSURE: 8529000 -119.351 111.543 116.157 111.544 -130.625 -38.0939 116.156 -38.0945 -250.402 GPRESSURE: 8529000 -84.6731 23.2148 107.023 119.221 -117.627 26.2633 62.5055 -108.593 -200.582 PRESSAVG: 8529000 11.6902 28.5044 1.548 28.5044 15.2024 11.4649 1.54798 11.4648 -17.1581 GPRESSAVG: 8529000 11.5461 28.3537 1.67432 28.4133 15.3822 11.8357 1.2011 11.3128 -17.0098 TIMING: 8529000 CPU: 22434.1, 0.0025776/step Wall: 22434.1, 0.0025776/step, 1.05324 hours remaining, 211.089844 MB of memory in use. ENERGY: 8529000 660.8900 1928.8752 1815.2927 107.5432 -213008.4236 18082.0764 0.0000 0.0000 34653.0902 -155760.6559 299.9945 -190413.7461 -155666.2751 299.4399 -166.7923 -134.2941 562637.6297 3.2448 3.3062 PRESSURE: 8530000 -101.939 37.6471 102.198 37.6465 -237.129 144.596 102.199 144.595 -405.348 GPRESSURE: 8530000 -54.7999 11.509 67.4465 26.2636 -197.149 125.763 64.9109 141.165 -410.317 PRESSAVG: 8530000 17.4501 -22.151 22.654 -22.1509 -12.1384 41.5682 22.6539 41.5682 0.756355 GPRESSAVG: 8530000 17.4914 -22.0551 22.6692 -22.0825 -12.0705 41.3848 22.8531 41.5367 0.698866 TIMING: 8530000 CPU: 22436.7, 0.00257756/step Wall: 22436.7, 0.00257756/step, 1.0525 hours remaining, 211.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8530000 650.6480 1870.5061 1819.1989 105.9509 -212694.6340 17895.1851 0.0000 0.0000 34303.4224 -156049.7226 296.9674 -190353.1451 -155958.3264 298.5331 -248.1385 -220.7554 562989.1054 2.0227 2.0399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8530000 WRITING COORDINATES TO RESTART FILE AT STEP 8530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8531000 -123.526 3.1967 112.82 3.19605 -223.653 -0.857434 112.821 -0.858016 -109.64 GPRESSURE: 8531000 -84.6611 38.8733 184.912 -61.0808 -171.444 -67.5149 133.766 45.1822 -109.862 PRESSAVG: 8531000 10.3364 -13.7896 24.1245 -13.7896 -2.52697 10.4565 24.1245 10.4564 -17.1567 GPRESSAVG: 8531000 10.4173 -13.8372 24.0249 -13.7197 -2.64967 10.2767 24.0352 10.8757 -16.9765 TIMING: 8531000 CPU: 22439.3, 0.00263831/step Wall: 22439.3, 0.00263831/step, 1.07658 hours remaining, 211.347656 MB of memory in use. ENERGY: 8531000 628.7542 1874.4325 1837.2769 110.9877 -212826.7576 18065.0254 0.0000 0.0000 34424.1464 -155886.1345 298.0125 -190310.2809 -155792.9688 298.5006 -152.2731 -121.9893 563488.8964 -3.1158 -3.0696 PRESSURE: 8532000 -125.845 -240.101 -77.8649 -240.101 -367.167 -145.001 -77.8652 -145.002 -346.713 GPRESSURE: 8532000 -95.9014 -251.403 -76.3893 -193.25 -331.879 -147.996 -76.8197 -165.861 -326.203 PRESSAVG: 8532000 4.41005 1.84601 12.9032 1.84602 -5.85199 -42.6118 12.9032 -42.6118 -0.547381 GPRESSAVG: 8532000 4.04921 1.85732 12.5555 1.83007 -5.83595 -42.4219 12.6206 -43.058 -0.298998 TIMING: 8532000 CPU: 22441.9, 0.00255927/step Wall: 22441.9, 0.00255927/step, 1.04361 hours remaining, 211.347656 MB of memory in use. ENERGY: 8532000 655.1945 1873.6476 1843.5013 115.3424 -212627.5146 17966.9823 0.0000 0.0000 34499.4135 -155673.4330 298.6641 -190172.8465 -155575.8439 299.1298 -279.9084 -251.3277 565140.1840 -0.6631 -0.6952 LDB: ============= START OF LOAD BALANCING ============== 22445.9 LDB: ============== END OF LOAD BALANCING =============== 22445.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22445.9 LDB: ============= START OF LOAD BALANCING ============== 22446.1 LDB: Largest compute 5796 load 0.022183 is 18.5% of average load 0.119810 LDB: Average compute 0.001354 is 1.1% of average load 0.119810 LDB: TIME 22446.1 LOAD: AVG 0.11981 MAX 0.171078 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 22446.1 LOAD: AVG 0.11981 MAX 0.171078 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 22446.1 LOAD: AVG 0.11981 MAX 0.171078 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: ============== END OF LOAD BALANCING =============== 22446.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22446.1 PRESSURE: 8533000 60.9006 -33.9056 -49.4802 -33.9061 -72.9409 67.6973 -49.4807 67.6952 -59.8928 GPRESSURE: 8533000 47.5968 -79.6894 -9.63895 -24.0754 10.7898 -50.8182 -3.92194 111.748 -35.0629 PRESSAVG: 8533000 -11.5565 -9.62464 6.24719 -9.62465 10.196 -31.3353 6.24717 -31.3352 12.7136 GPRESSAVG: 8533000 -11.3885 -9.68454 6.65927 -9.88272 10.5575 -31.5602 6.69853 -30.5445 12.3914 TIMING: 8533000 CPU: 22444.4, 0.0025814/step Wall: 22444.4, 0.0025814/step, 1.05192 hours remaining, 210.835938 MB of memory in use. ENERGY: 8533000 639.1422 1880.0736 1807.4637 106.6389 -212745.8398 18189.7036 0.0000 0.0000 34742.2652 -155380.5526 300.7665 -190122.8178 -155291.2589 299.5439 -23.9777 7.7746 563267.3392 3.7844 3.8535 PRESSURE: 8534000 155.738 145.578 -29.5619 145.58 206.224 -128.197 -29.5623 -128.196 291.274 GPRESSURE: 8534000 168.337 274.6 -73.944 13.6113 280.154 -25.6765 -78.302 -166.095 304.243 PRESSAVG: 8534000 -0.51837 -21.4259 -18.6021 -21.4259 18.096 6.57865 -18.6021 6.57865 -7.93189 GPRESSAVG: 8534000 -0.720919 -21.2107 -18.502 -20.9953 18.2593 6.89465 -18.9392 6.06005 -7.90061 TIMING: 8534000 CPU: 22447, 0.00256705/step Wall: 22447, 0.00256705/step, 1.04536 hours remaining, 211.039062 MB of memory in use. ENERGY: 8534000 641.7683 1883.2449 1845.1375 105.3782 -213409.0144 18505.9431 0.0000 0.0000 34783.7258 -155643.8167 301.1254 -190427.5424 -155554.5347 299.7628 217.7455 250.9112 562076.6247 3.2153 3.2126 PRESSURE: 8535000 -121.785 -4.73186 -26.3715 -4.73239 6.63929 118.608 -26.372 118.608 -221.88 GPRESSURE: 8535000 -149.023 -7.64315 3.87379 -52.6874 81.8436 104.392 -63.6255 114.746 -175.48 PRESSAVG: 8535000 -30.8425 -43.4909 5.1053 -43.4908 38.4084 -38.3711 5.10529 -38.3711 9.80757 GPRESSAVG: 8535000 -30.6938 -43.4601 5.0695 -43.6394 38.3234 -38.5449 5.06391 -38.2831 9.9106 TIMING: 8535000 CPU: 22449.6, 0.00257201/step Wall: 22449.6, 0.00257201/step, 1.04667 hours remaining, 211.039062 MB of memory in use. ENERGY: 8535000 628.2253 1892.1646 1839.4648 103.8420 -212992.0773 18097.7058 0.0000 0.0000 34638.3264 -155792.3484 299.8667 -190430.6749 -155695.9334 298.6636 -112.3421 -80.8863 562318.5718 5.7911 5.8467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8535000 WRITING COORDINATES TO RESTART FILE AT STEP 8535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8536000 -33.052 12.8263 -69.0677 12.8263 97.9809 72.6358 -69.0671 72.6372 -44.4333 GPRESSURE: 8536000 21.6249 36.4791 -55.4739 26.2837 65.4453 95.385 -51.8357 157.827 25.7109 PRESSAVG: 8536000 -17.9243 -8.91085 -1.29461 -8.9108 5.4957 -46.5599 -1.29463 -46.5599 18.3153 GPRESSAVG: 8536000 -17.8671 -9.1164 -1.53474 -9.04702 5.26566 -46.0187 -1.18823 -47.2051 18.4929 TIMING: 8536000 CPU: 22452.2, 0.00259736/step Wall: 22452.2, 0.00259736/step, 1.05626 hours remaining, 211.039062 MB of memory in use. ENERGY: 8536000 619.1165 1865.2049 1848.0615 107.0546 -212875.5469 18111.1640 0.0000 0.0000 34443.9580 -155880.9873 298.1840 -190324.9453 -155789.5287 298.7046 6.8319 37.5937 562448.9187 1.9622 1.9638 LDB: ============= START OF LOAD BALANCING ============== 22456.2 LDB: ============== END OF LOAD BALANCING =============== 22456.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22456.2 LDB: ============= START OF LOAD BALANCING ============== 22456.5 LDB: Largest compute 5796 load 0.024220 is 20.2% of average load 0.119868 LDB: Average compute 0.001356 is 1.1% of average load 0.119868 LDB: TIME 22456.5 LOAD: AVG 0.119868 MAX 0.164946 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 22456.5 LOAD: AVG 0.119868 MAX 0.164946 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: TIME 22456.5 LOAD: AVG 0.119868 MAX 0.164946 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22456.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22456.5 PRESSURE: 8537000 -155.152 -17.9654 44.1164 -17.9634 -102.163 12.4267 44.1156 12.427 -159.592 GPRESSURE: 8537000 -142.148 -62.0637 -32.5078 5.29988 -37.3203 -64.8755 115.089 44.7324 -142.271 PRESSAVG: 8537000 -8.06718 -35.0588 -0.794602 -35.0588 54.7407 -24.2344 -0.794586 -24.2344 -51.6759 GPRESSAVG: 8537000 -8.13795 -35.0546 -0.85598 -35.1532 55.0354 -24.7033 -0.741858 -23.3713 -51.8099 TIMING: 8537000 CPU: 22454.8, 0.00258153/step Wall: 22454.8, 0.00258153/step, 1.0491 hours remaining, 209.554688 MB of memory in use. ENERGY: 8537000 663.2925 1859.3552 1835.4040 106.1608 -212713.8658 17900.7426 0.0000 0.0000 34632.2503 -155716.6603 299.8141 -190348.9106 -155617.0167 298.8654 -138.9693 -107.2463 561472.5814 -1.6674 -1.6375 PRESSURE: 8538000 34.4472 -61.938 -229.339 -61.9375 172.517 94.0806 -229.34 94.0808 89.7572 GPRESSURE: 8538000 57.7838 -85.3276 -124.111 -98.079 161.612 144.764 -237.921 1.05958 175.78 PRESSAVG: 8538000 -2.59418 -25.6283 -6.91826 -25.6283 -0.923121 -0.492964 -6.91824 -0.492941 7.52097 GPRESSAVG: 8538000 -2.50584 -25.8425 -6.4555 -25.4319 -0.993021 -0.292092 -7.26418 -1.07596 7.49173 TIMING: 8538000 CPU: 22457.3, 0.00257255/step Wall: 22457.3, 0.00257255/step, 1.04474 hours remaining, 209.554688 MB of memory in use. ENERGY: 8538000 638.9089 1921.0062 1832.9209 112.6865 -213022.3190 18335.0957 0.0000 0.0000 34528.5282 -155653.1725 298.9161 -190181.7007 -155559.4896 299.5760 98.9073 131.7251 562074.0265 1.3346 1.3310 PRESSURE: 8539000 -257.36 -61.278 66.6203 -61.2796 36.7031 36.4301 66.6205 36.4313 95.675 GPRESSURE: 8539000 -204.631 -42.6149 -43.2193 -42.238 55.2452 36.4237 62.4905 86.7338 112.284 PRESSAVG: 8539000 14.0457 23.9689 -28.8769 23.9689 6.41867 21.1338 -28.8769 21.1338 -7.30243 GPRESSAVG: 8539000 13.7453 24.2161 -29.4135 23.8076 6.67121 21.2635 -28.6449 21.4617 -7.23324 TIMING: 8539000 CPU: 22459.9, 0.00257056/step Wall: 22459.9, 0.00257056/step, 1.04322 hours remaining, 209.554688 MB of memory in use. ENERGY: 8539000 636.3398 1859.7816 1875.8463 91.6332 -213268.1485 18249.5623 0.0000 0.0000 34669.2854 -155885.6998 300.1347 -190554.9853 -155797.5073 299.3243 -41.6608 -12.3670 561898.2982 4.3873 4.3944 PRESSURE: 8540000 131.247 29.553 -22.8477 29.5527 161.872 41.3152 -22.8464 41.315 -188.993 GPRESSURE: 8540000 140.239 23.6578 -33.8219 60.1986 216.838 148.171 -20.8807 22.4646 -162.712 PRESSAVG: 8540000 -8.00317 23.9942 12.7979 23.9942 9.62417 27.3567 12.7979 27.3567 -0.331078 GPRESSAVG: 8540000 -7.54173 24.2507 12.8294 24.2786 9.50589 27.3716 12.6316 27.2051 -0.70452 TIMING: 8540000 CPU: 22462.5, 0.00257642/step Wall: 22462.5, 0.00257642/step, 1.04488 hours remaining, 209.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8540000 674.6457 1891.4899 1814.5659 108.9858 -213043.2052 18172.5915 0.0000 0.0000 34421.7687 -155959.1576 297.9919 -190380.9263 -155865.8035 298.4535 34.7089 64.7882 561029.2904 0.4300 0.4199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8540000 WRITING COORDINATES TO RESTART FILE AT STEP 8540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22466.5 LDB: ============== END OF LOAD BALANCING =============== 22466.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22466.5 LDB: ============= START OF LOAD BALANCING ============== 22466.8 LDB: Largest compute 5796 load 0.022718 is 19.0% of average load 0.119808 LDB: Average compute 0.001355 is 1.1% of average load 0.119808 LDB: TIME 22466.8 LOAD: AVG 0.119808 MAX 0.167942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.859 MB LDB: TIME 22466.8 LOAD: AVG 0.119808 MAX 0.167942 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: TIME 22466.8 LOAD: AVG 0.119808 MAX 0.167942 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: ============== END OF LOAD BALANCING =============== 22466.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22466.8 PRESSURE: 8541000 -238.616 87.4336 48.8976 87.434 -241.946 44.4437 48.8989 44.4421 -260.265 GPRESSURE: 8541000 -184.384 60.9969 86.2084 24.9385 -231.14 11.5321 13.8165 112.223 -216.851 PRESSAVG: 8541000 30.8577 31.3274 -6.05452 31.3274 -35.1648 10.4926 -6.0545 10.4926 -5.97462 GPRESSAVG: 8541000 31.165 31.1027 -6.04227 31.0098 -35.2987 10.1315 -5.73525 10.6544 -6.00615 TIMING: 8541000 CPU: 22465.1, 0.00260008/step Wall: 22465.1, 0.00260008/step, 1.05375 hours remaining, 210.578125 MB of memory in use. ENERGY: 8541000 632.1959 1825.1535 1831.8806 121.9660 -212752.8160 17909.4098 0.0000 0.0000 34507.3857 -155924.8244 298.7331 -190432.2101 -155827.4064 298.5113 -246.9424 -210.7918 563366.4561 -3.4272 -3.3799 PRESSURE: 8542000 108.526 -25.6091 -36.9516 -25.6085 -34.6563 19.9371 -36.951 19.9371 116.315 GPRESSURE: 8542000 183.571 -24.969 -10.9109 -32.6112 -15.9745 13.2782 -55.0838 -14.3242 123.796 PRESSAVG: 8542000 39.4346 9.12363 1.87824 9.12367 -6.41666 11.0846 1.87824 11.0847 -27.6399 GPRESSAVG: 8542000 39.0821 9.05472 1.90418 9.3258 -6.4442 11.5286 1.23738 10.935 -27.3445 TIMING: 8542000 CPU: 22467.7, 0.00257615/step Wall: 22467.7, 0.00257615/step, 1.04334 hours remaining, 210.578125 MB of memory in use. ENERGY: 8542000 626.2700 1813.4373 1871.3316 112.0381 -213132.5886 18188.3941 0.0000 0.0000 34656.5770 -155864.5404 300.0246 -190521.1174 -155765.1484 298.8058 63.3950 97.1308 562028.9708 1.7927 1.7645 PRESSURE: 8543000 -139.528 -129.75 5.92911 -129.751 78.3295 -37.0163 5.92873 -37.0152 -129.757 GPRESSURE: 8543000 1.16698 -79.1802 19.9784 -167.919 13.6063 -35.7777 -5.5369 0.0368641 -106.429 PRESSAVG: 8543000 18.573 12.3115 0.0316898 12.3115 0.192112 -9.34264 0.0316998 -9.34266 -22.053 GPRESSAVG: 8543000 18.9279 11.9786 0.871702 12.431 -0.0382829 -9.58047 0.184924 -9.54533 -22.0912 TIMING: 8543000 CPU: 22470.2, 0.00256972/step Wall: 22470.2, 0.00256972/step, 1.04002 hours remaining, 210.578125 MB of memory in use. ENERGY: 8543000 636.0606 1957.1437 1839.5552 114.0452 -213293.1016 18190.7986 0.0000 0.0000 34594.7048 -155960.7936 299.4890 -190555.4984 -155860.3863 298.7596 -63.6518 -30.5519 562548.7214 -1.0960 -1.0672 PRESSURE: 8544000 212.161 55.5076 68.6852 55.5066 59.9017 45.0379 68.6856 45.0383 -111.722 GPRESSURE: 8544000 222.05 -12.3657 149.722 47.758 110.206 -45.351 -47.5874 -33.6841 -60.8009 PRESSAVG: 8544000 36.4354 16.0599 15.0638 16.06 -2.3915 0.0381566 15.0638 0.0381603 -13.4673 GPRESSAVG: 8544000 36.4698 16.3432 14.9459 15.9219 -2.17843 0.194456 14.701 0.0719141 -13.689 TIMING: 8544000 CPU: 22472.8, 0.0025614/step Wall: 22472.8, 0.0025614/step, 1.03594 hours remaining, 210.578125 MB of memory in use. ENERGY: 8544000 653.8303 1853.3031 1849.6329 108.2350 -212966.6719 18241.7766 0.0000 0.0000 34574.1654 -155685.7286 299.3112 -190259.8939 -155585.9561 298.6027 53.4467 90.4850 562154.9680 6.8589 6.8675 LDB: ============= START OF LOAD BALANCING ============== 22476.8 LDB: ============== END OF LOAD BALANCING =============== 22476.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22476.8 LDB: ============= START OF LOAD BALANCING ============== 22477.1 LDB: Largest compute 5797 load 0.021508 is 18.0% of average load 0.119789 LDB: Average compute 0.001352 is 1.1% of average load 0.119789 LDB: TIME 22477.1 LOAD: AVG 0.119789 MAX 0.171919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 22477.1 LOAD: AVG 0.119789 MAX 0.171919 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 22477.1 LOAD: AVG 0.119789 MAX 0.171919 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: ============== END OF LOAD BALANCING =============== 22477.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22477.1 PRESSURE: 8545000 -61.8713 2.5222 2.09359 2.52153 -67.8795 -82.7933 2.09528 -82.7943 -182.108 GPRESSURE: 8545000 -22.1829 -50.2132 -17.3117 -3.90923 -60.6545 -110.982 86.5546 -1.15193 -127.402 PRESSAVG: 8545000 -32.199 -7.25793 18.2489 -7.25793 17.3917 -17.7008 18.2489 -17.7008 2.05735 GPRESSAVG: 8545000 -32.1117 -7.20159 17.6253 -7.27101 17.3231 -17.7946 18.5956 -17.7284 2.17832 TIMING: 8545000 CPU: 22475.4, 0.00257808/step Wall: 22475.4, 0.00257808/step, 1.04197 hours remaining, 210.835938 MB of memory in use. ENERGY: 8545000 650.8978 1888.1777 1848.1328 107.4558 -212818.7593 17898.5022 0.0000 0.0000 34848.9174 -155576.6757 301.6898 -190425.5931 -155474.5623 299.5850 -103.9531 -70.0799 560797.4326 -4.2500 -4.2034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8545000 WRITING COORDINATES TO RESTART FILE AT STEP 8545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8546000 138.109 50.0514 67.491 50.0507 -312.392 -120.861 67.4923 -120.86 -4.45361 GPRESSURE: 8546000 112.927 -25.4847 59.421 -11.6531 -259.3 -174.37 -8.36501 -146.298 69.9164 PRESSAVG: 8546000 23.0157 -15.0737 -12.8704 -15.0737 -20.7003 7.14526 -12.8704 7.14526 22.5193 GPRESSAVG: 8546000 22.4704 -15.1843 -12.8158 -14.9367 -20.406 7.15802 -12.6925 7.02567 22.8947 TIMING: 8546000 CPU: 22478, 0.00264301/step Wall: 22478, 0.00264301/step, 1.06748 hours remaining, 210.835938 MB of memory in use. ENERGY: 8546000 696.6956 1874.1197 1832.2888 98.2708 -213088.7428 18130.0668 0.0000 0.0000 34681.1316 -155776.1695 300.2372 -190457.3011 -155680.8135 299.1029 -59.5791 -25.4855 561817.2424 8.2783 8.3197 PRESSURE: 8547000 194.807 57.7246 39.3877 57.7254 163.091 -82.011 39.3882 -82.0094 21.688 GPRESSURE: 8547000 174.66 8.76827 -118.235 48.8784 250.548 -84.1536 96.2239 -69.0535 63.8946 PRESSAVG: 8547000 1.18816 24.199 -0.951447 24.1991 -9.57731 10.4838 -0.951449 10.4839 6.79854 GPRESSAVG: 8547000 1.4422 24.1568 -0.442244 24.181 -10.0126 10.3987 -0.9624 10.6977 6.83943 TIMING: 8547000 CPU: 22480.6, 0.00256813/step Wall: 22480.6, 0.00256813/step, 1.03653 hours remaining, 210.835938 MB of memory in use. ENERGY: 8547000 636.8550 1894.0711 1814.9052 107.2629 -213254.6650 18370.9261 0.0000 0.0000 34489.4447 -155941.2001 298.5778 -190430.6448 -155848.3738 299.3210 126.5288 163.0342 560424.7085 -0.5302 -0.5770 PRESSURE: 8548000 358.51 18.0375 -155.852 18.0379 224.178 -64.2341 -155.853 -64.2331 -65.3398 GPRESSURE: 8548000 348.152 20.2488 -218.89 -0.969315 279.225 66.9333 -138.469 -133.453 -7.89759 PRESSAVG: 8548000 45.099 -16.1709 -4.7569 -16.1708 2.46022 -25.7253 -4.7569 -25.7252 -33.4905 GPRESSAVG: 8548000 45.1804 -16.2805 -4.97753 -16.6286 2.56933 -25.9131 -4.65723 -25.4709 -33.8812 TIMING: 8548000 CPU: 22483.1, 0.00256196/step Wall: 22483.1, 0.00256196/step, 1.03332 hours remaining, 210.835938 MB of memory in use. ENERGY: 8548000 644.6064 1893.6757 1802.3779 121.4890 -213216.8172 18326.3129 0.0000 0.0000 34635.1354 -155793.2199 299.8390 -190428.3552 -155690.8101 298.7842 172.4496 206.4931 559753.2605 4.6896 4.6229 LDB: ============= START OF LOAD BALANCING ============== 22487.2 LDB: ============== END OF LOAD BALANCING =============== 22487.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22487.2 LDB: ============= START OF LOAD BALANCING ============== 22487.4 LDB: Largest compute 5829 load 0.021982 is 18.3% of average load 0.119851 LDB: Average compute 0.001354 is 1.1% of average load 0.119851 LDB: TIME 22487.4 LOAD: AVG 0.119851 MAX 0.171919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 22487.4 LOAD: AVG 0.119851 MAX 0.171919 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 22487.4 LOAD: AVG 0.119851 MAX 0.171919 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22487.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22487.4 PRESSURE: 8549000 381.694 -61.0228 60.5389 -61.024 182.45 -32.2807 60.5388 -32.2792 396.181 GPRESSURE: 8549000 428.109 -62.9936 24.7914 -71.4807 219.697 -24.8371 25.0247 22.6434 407.74 PRESSAVG: 8549000 13.0199 25.5419 16.418 25.5419 -2.8266 28.2523 16.4181 28.2523 -15.3934 GPRESSAVG: 8549000 12.8423 25.7344 16.3373 25.9082 -2.63717 28.4765 16.2364 28.2313 -15.4361 TIMING: 8549000 CPU: 22485.7, 0.0025804/step Wall: 22485.7, 0.0025804/step, 1.04004 hours remaining, 210.066406 MB of memory in use. ENERGY: 8549000 651.8689 1949.0520 1847.0567 100.7791 -213810.6094 18644.6173 0.0000 0.0000 34613.7191 -156003.5165 299.6536 -190617.2356 -155903.6261 299.2224 320.1085 351.8486 559936.5885 -1.7334 -1.7437 PRESSURE: 8550000 -135.305 52.1952 -32.176 52.1964 -187.064 -15.9532 -32.1776 -15.9527 -242.476 GPRESSURE: 8550000 -127.747 102.725 -79.9808 78.2669 -90.6051 -35.1658 -49.8217 -81.3741 -244.731 PRESSAVG: 8550000 25.4163 25.0502 4.56922 25.0501 16.9202 10.2768 4.56918 10.2768 -32.5041 GPRESSAVG: 8550000 25.3928 24.4376 4.87815 25.1866 16.9931 10.5935 4.68733 9.85848 -32.4573 TIMING: 8550000 CPU: 22488.3, 0.00256311/step Wall: 22488.3, 0.00256311/step, 1.03237 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8550000 611.2824 1917.8632 1829.5975 96.6914 -212733.9522 17948.4455 0.0000 0.0000 34595.3367 -155734.7355 299.4945 -190330.0722 -155644.2773 299.3607 -188.2820 -154.3613 563685.8789 3.2775 3.3095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8550000 WRITING COORDINATES TO RESTART FILE AT STEP 8550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8551000 -70.0424 -22.4728 -19.6125 -22.4724 35.1164 -76.4888 -19.612 -76.488 110.118 GPRESSURE: 8551000 -70.4047 -84.6849 -58.3692 84.8177 90.6273 -91.7372 4.44373 -98.4877 150.021 PRESSAVG: 8551000 3.74274 3.06347 -17.5338 3.06346 -21.154 23.8457 -17.5338 23.8457 16.9468 GPRESSAVG: 8551000 3.63423 3.68227 -18.1735 2.98802 -21.1377 24.0547 -17.4916 23.9933 17.1321 TIMING: 8551000 CPU: 22490.9, 0.00258574/step Wall: 22490.9, 0.00258574/step, 1.04076 hours remaining, 210.066406 MB of memory in use. ENERGY: 8551000 625.7279 1879.0171 1836.4309 99.7386 -213153.0836 18328.5391 0.0000 0.0000 34426.1741 -155957.4559 298.0300 -190383.6301 -155863.1674 298.2914 25.0641 56.7480 561682.3856 -0.1548 -0.1238 PRESSURE: 8552000 177.064 -53.5276 107.484 -53.5273 -32.7006 -87.7302 107.484 -87.7293 -203.649 GPRESSURE: 8552000 224.993 -2.7721 213.266 -57.9645 -32.8201 -97.3095 81.8123 -127.113 -158.958 PRESSAVG: 8552000 19.3541 -7.32123 35.7063 -7.32125 -15.8162 -20.2587 35.7063 -20.2587 19.1457 GPRESSAVG: 8552000 19.2032 -7.30828 36.5836 -7.17061 -15.5957 -21.0804 35.8046 -19.8629 19.0622 TIMING: 8552000 CPU: 22493.4, 0.0025605/step Wall: 22493.4, 0.0025605/step, 1.02989 hours remaining, 210.066406 MB of memory in use. ENERGY: 8552000 642.3725 1865.5900 1878.5342 102.0651 -213292.9782 18376.4020 0.0000 0.0000 34485.3900 -155942.6244 298.5427 -190428.0144 -155842.9672 298.4726 -19.7619 11.0714 562345.6988 7.5612 7.5565 LDB: ============= START OF LOAD BALANCING ============== 22497.4 LDB: ============== END OF LOAD BALANCING =============== 22497.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22497.4 LDB: ============= START OF LOAD BALANCING ============== 22497.7 LDB: Largest compute 5796 load 0.021745 is 18.1% of average load 0.119912 LDB: Average compute 0.001347 is 1.1% of average load 0.119912 LDB: TIME 22497.7 LOAD: AVG 0.119912 MAX 0.171704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 22497.7 LOAD: AVG 0.119912 MAX 0.171704 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22497.7 LOAD: AVG 0.119912 MAX 0.171704 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 22497.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22497.7 PRESSURE: 8553000 91.7442 50.9445 166.36 50.9447 -72.8298 -29.7738 166.36 -29.7741 91.0405 GPRESSURE: 8553000 186.891 79.4 97.628 -62.2576 -22.1597 -114.6 124.383 -33.2375 47.9522 PRESSAVG: 8553000 -13.1753 1.49214 -1.36037 1.49216 24.0453 -20.9852 -1.36035 -20.9852 -2.92696 GPRESSAVG: 8553000 -13.1325 1.23998 -1.97444 1.41684 23.8822 -20.4479 -1.25381 -21.5739 -2.75902 TIMING: 8553000 CPU: 22496, 0.00257859/step Wall: 22496, 0.00257859/step, 1.03645 hours remaining, 211.089844 MB of memory in use. ENERGY: 8553000 637.0245 1849.3058 1859.1019 97.8267 -213429.0954 18382.0481 0.0000 0.0000 34465.5743 -156138.2140 298.3711 -190603.7883 -156047.5387 298.3044 36.6516 70.8945 562717.7604 2.6477 2.6636 PRESSURE: 8554000 234.568 -71.179 -58.0017 -71.1787 244.177 -33.0322 -58.0005 -33.0328 154.229 GPRESSURE: 8554000 259.3 -112.366 0.47918 -9.8849 287.851 -51.6132 -80.1124 -49.1468 193.986 PRESSAVG: 8554000 14.3386 -13.5264 5.07642 -13.5264 -12.3749 -24.1237 5.07644 -24.1237 -0.71487 GPRESSAVG: 8554000 14.098 -13.3401 5.11925 -13.8003 -11.5327 -24.3071 5.20289 -23.6998 -0.709552 TIMING: 8554000 CPU: 22498.6, 0.00256263/step Wall: 22498.6, 0.00256263/step, 1.02932 hours remaining, 211.292969 MB of memory in use. ENERGY: 8554000 605.2993 1891.8137 1835.7097 103.5909 -213197.7249 18341.4596 0.0000 0.0000 34516.1848 -155903.6668 298.8093 -190419.8516 -155816.7764 298.0720 210.9913 247.0457 561153.7515 0.4163 0.6186 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8555000 WRITING COORDINATES TO RESTART FILE AT STEP 8555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8555000 69.3886 45.4438 -141.517 45.4444 -176.759 -100.211 -141.518 -100.211 45.726 GPRESSURE: 8555000 49.1229 71.9365 -148.22 -38.5871 -97.3052 -79.0149 -51.2505 -45.9582 85.0851 PRESSAVG: 8555000 5.37261 -21.0515 22.0121 -21.0515 -45.1417 -23.1112 22.0121 -23.1112 36.5127 GPRESSAVG: 8555000 5.85264 -21.4727 22.4456 -20.5788 -45.568 -23.4018 21.6985 -23.1356 36.3386 TIMING: 8555000 CPU: 22501.1, 0.00258123/step Wall: 22501.1, 0.00258123/step, 1.03608 hours remaining, 211.292969 MB of memory in use. ENERGY: 8555000 654.7033 1838.8072 1853.6663 110.0911 -213105.8629 18104.4826 0.0000 0.0000 34770.5126 -155773.5997 301.0110 -190544.1124 -155674.0784 298.6719 -20.5480 12.3009 561298.2981 -1.0855 -1.1256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8555000 WRITING VELOCITIES TO RESTART FILE AT STEP 8555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8556000 -74.0149 29.3836 34.6669 29.3828 37.9503 -58.7301 34.6671 -58.7276 71.2746 GPRESSURE: 8556000 -62.0001 64.3989 9.60324 52.5015 98.9463 -116.795 43.1185 8.94397 84.4413 PRESSAVG: 8556000 18.9615 5.11458 -19.1769 5.11456 20.6123 -2.43385 -19.1769 -2.43385 -34.2243 GPRESSAVG: 8556000 18.8594 5.60295 -19.2556 4.36537 20.7818 -2.21912 -19.4728 -2.81796 -34.2173 TIMING: 8556000 CPU: 22503.7, 0.0025709/step Wall: 22503.7, 0.0025709/step, 1.03122 hours remaining, 211.292969 MB of memory in use. ENERGY: 8556000 641.9596 1879.8198 1845.3692 113.2100 -213046.9590 18178.6479 0.0000 0.0000 34357.4698 -156030.4827 297.4353 -190387.9524 -155932.0863 298.8209 11.7367 40.4625 562343.0114 1.7832 1.8079 LDB: ============= START OF LOAD BALANCING ============== 22507.7 LDB: ============== END OF LOAD BALANCING =============== 22507.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22507.7 LDB: ============= START OF LOAD BALANCING ============== 22508 LDB: Largest compute 5796 load 0.023238 is 19.4% of average load 0.119890 LDB: Average compute 0.001353 is 1.1% of average load 0.119890 LDB: TIME 22508 LOAD: AVG 0.11989 MAX 0.170416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 22508 LOAD: AVG 0.11989 MAX 0.170416 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: TIME 22508 LOAD: AVG 0.11989 MAX 0.170416 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: ============== END OF LOAD BALANCING =============== 22508 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22508 PRESSURE: 8557000 -244.967 -60.136 -59.7934 -60.1364 139.169 73.3636 -59.7931 73.3632 -111.332 GPRESSURE: 8557000 -201.525 -34.9472 -115.047 -23.722 181.772 39.3769 -102.254 103.999 -86.4431 PRESSAVG: 8557000 -5.77334 21.7861 25.452 21.7861 16.5531 18.7437 25.4519 18.7437 -15.16 GPRESSAVG: 8557000 -5.42459 21.9325 25.0327 22.5586 16.4433 18.6075 25.48 19.0761 -14.9735 TIMING: 8557000 CPU: 22506.3, 0.00258395/step Wall: 22506.3, 0.00258395/step, 1.03573 hours remaining, 210.578125 MB of memory in use. ENERGY: 8557000 629.5661 1868.4113 1823.0742 106.3892 -212876.8645 18201.4971 0.0000 0.0000 34491.4975 -155756.4290 298.5955 -190247.9265 -155665.9359 298.6450 -72.3766 -35.3987 561687.9477 -1.4601 -1.3183 PRESSURE: 8558000 -95.2383 -10.9218 72.4047 -10.9221 -36.714 -42.4946 72.4044 -42.4931 16.3227 GPRESSURE: 8558000 -76.44 -13.4028 16.3957 -19.6158 -6.4948 -26.0975 158.991 42.5162 68.5403 PRESSAVG: 8558000 25.4013 -18.0099 24.5793 -18.0099 0.546554 4.87329 24.5793 4.87332 -12.8341 GPRESSAVG: 8558000 25.3537 -18.4121 24.7817 -18.1243 0.644789 4.75578 24.8037 5.03036 -12.7899 TIMING: 8558000 CPU: 22508.9, 0.00256874/step Wall: 22508.9, 0.00256874/step, 1.02892 hours remaining, 210.578125 MB of memory in use. ENERGY: 8558000 637.1773 1903.2030 1859.4654 110.5489 -212758.5109 18132.3562 0.0000 0.0000 34593.7105 -155522.0497 299.4804 -190115.7603 -155430.6886 299.1524 -38.5432 -4.7982 562989.6668 4.3712 4.4029 PRESSURE: 8559000 6.67206 24.2025 -114.376 24.2019 -217.054 234.861 -114.377 234.863 9.65261 GPRESSURE: 8559000 56.3617 23.4439 -29.6015 8.69149 -160.803 242.056 -141.631 193.61 -1.75683 PRESSAVG: 8559000 -14.2556 20.5537 -11.83 20.5536 25.4069 -14.9543 -11.83 -14.9542 -12.41 GPRESSAVG: 8559000 -14.4655 20.7934 -11.893 20.3367 25.5421 -14.6924 -11.966 -15.4391 -12.3155 TIMING: 8559000 CPU: 22511.4, 0.00256672/step Wall: 22511.4, 0.00256672/step, 1.0274 hours remaining, 210.578125 MB of memory in use. ENERGY: 8559000 668.0360 1906.8189 1829.3677 99.1526 -212588.5604 18075.6768 0.0000 0.0000 34711.1890 -155298.3196 300.4974 -190009.5085 -155207.4764 300.0082 -66.9099 -35.3994 564181.7304 -0.4196 -0.4129 PRESSURE: 8560000 68.4645 29.738 -117.191 29.7387 -86.2368 -87.0786 -117.191 -87.0783 104.405 GPRESSURE: 8560000 75.0083 73.42 -60.9434 60.7574 -41.5466 -43.7172 -35.9417 -130.765 149.353 PRESSAVG: 8560000 -17.8594 34.7977 -8.4876 34.7977 -1.79091 -53.8853 -8.48757 -53.8853 35.4822 GPRESSAVG: 8560000 -17.6616 35.0128 -7.72987 34.7648 -1.81087 -54.0193 -8.7881 -53.7971 35.2614 TIMING: 8560000 CPU: 22514, 0.00259451/step Wall: 22514, 0.00259451/step, 1.0378 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8560000 606.8269 1918.6767 1822.2892 113.2978 -212589.8595 18094.2341 0.0000 0.0000 34533.3729 -155501.1619 298.9581 -190034.5347 -155414.9492 299.6608 28.8776 60.9382 561453.6774 5.2773 5.2630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8560000 WRITING COORDINATES TO RESTART FILE AT STEP 8560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22518.2 LDB: ============== END OF LOAD BALANCING =============== 22518.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22518.2 LDB: ============= START OF LOAD BALANCING ============== 22518.5 LDB: Largest compute 5796 load 0.023865 is 19.9% of average load 0.119734 LDB: Average compute 0.001353 is 1.1% of average load 0.119734 LDB: TIME 22518.5 LOAD: AVG 0.119734 MAX 0.168685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 22518.5 LOAD: AVG 0.119734 MAX 0.168685 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 22518.5 LOAD: AVG 0.119734 MAX 0.168685 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: ============== END OF LOAD BALANCING =============== 22518.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22518.5 PRESSURE: 8561000 -2.24137 55.9586 27.3469 55.9583 -80.2039 -96.326 27.3473 -96.3249 220.407 GPRESSURE: 8561000 37.2097 132.721 118.212 66.8447 -16.2905 -99.4232 -28.9094 -43.2166 229.288 PRESSAVG: 8561000 2.55467 41.4779 19.3712 41.4779 -12.8896 -38.3807 19.3713 -38.3807 12.8849 GPRESSAVG: 8561000 2.63764 41.0813 18.8773 41.2577 -12.8465 -38.1495 18.9257 -38.253 12.8378 TIMING: 8561000 CPU: 22516.8, 0.0027739/step Wall: 22516.8, 0.0027739/step, 1.10879 hours remaining, 210.566406 MB of memory in use. ENERGY: 8561000 599.8587 1882.5932 1836.9556 98.5151 -212754.6592 18154.8114 0.0000 0.0000 34483.6556 -155698.2695 298.5277 -190181.9251 -155611.9278 299.7684 45.9873 83.4024 561913.1582 0.8500 0.8763 PRESSURE: 8562000 -126.882 25.1669 23.5576 25.1659 -206.238 -32.1306 23.5578 -32.1309 86.2737 GPRESSURE: 8562000 -125.837 -45.3909 -15.3643 2.79513 -138.722 -57.7633 73.14 34.9619 99.1765 PRESSAVG: 8562000 -10.534 -6.25856 -15.8652 -6.25856 8.73694 -21.7356 -15.8652 -21.7357 11.6507 GPRESSAVG: 8562000 -10.3238 -6.30093 -16.4877 -5.70596 8.89022 -21.964 -14.9017 -21.6654 11.3836 TIMING: 8562000 CPU: 22519.4, 0.00256996/step Wall: 22519.4, 0.00256996/step, 1.02656 hours remaining, 210.566406 MB of memory in use. ENERGY: 8562000 624.3959 1908.8741 1803.7387 115.1762 -212660.9611 17916.2862 0.0000 0.0000 34407.9691 -155884.5209 297.8724 -190292.4899 -155793.8140 299.4149 -82.2821 -55.1274 561375.7499 3.2846 3.3167 PRESSURE: 8563000 -74.8768 16.6941 -35.5167 16.6952 -190.826 -46.4354 -35.5154 -46.4364 -31.7075 GPRESSURE: 8563000 6.17698 -12.408 -15.3344 14.0146 -202.427 -46.6827 -13.1816 -7.45416 6.41096 PRESSAVG: 8563000 1.5616 -5.00294 -5.60743 -5.00297 12.2271 3.41498 -5.60738 3.41498 -10.3324 GPRESSAVG: 8563000 1.5903 -5.00422 -5.63906 -5.20346 11.9271 3.51464 -5.91133 3.74438 -10.1505 TIMING: 8563000 CPU: 22522, 0.00257267/step Wall: 22522, 0.00257267/step, 1.02692 hours remaining, 210.566406 MB of memory in use. ENERGY: 8563000 620.8009 1910.1875 1812.6300 98.6364 -213000.0715 18223.5179 0.0000 0.0000 34568.9288 -155765.3700 299.2659 -190334.2988 -155670.0937 298.3449 -99.1369 -63.2798 561357.6952 1.1521 1.1223 PRESSURE: 8564000 146.058 -120.654 4.95772 -120.653 -329.359 -187.088 4.95761 -187.087 -135.849 GPRESSURE: 8564000 187.779 -196.142 36.4304 -59.3252 -338.01 -142.637 0.252186 -142.326 -63.5089 PRESSAVG: 8564000 -7.62456 -26.2399 -17.0785 -26.2399 -20.1213 19.3796 -17.0784 19.3796 30.7499 GPRESSAVG: 8564000 -7.63568 -26.0138 -17.0002 -26.2642 -19.8976 19.6532 -17.2439 19.3073 30.3817 TIMING: 8564000 CPU: 22524.5, 0.00257203/step Wall: 22524.5, 0.00257203/step, 1.02595 hours remaining, 210.566406 MB of memory in use. ENERGY: 8564000 618.2085 1836.9278 1828.3338 99.5149 -212564.8760 17997.4336 0.0000 0.0000 34588.2826 -155596.1748 299.4334 -190184.4574 -155496.2451 299.5431 -106.3835 -71.2465 562724.9053 1.0013 0.9495 LDB: ============= START OF LOAD BALANCING ============== 22528.5 LDB: ============== END OF LOAD BALANCING =============== 22528.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22528.5 LDB: ============= START OF LOAD BALANCING ============== 22528.8 LDB: Largest compute 5796 load 0.022633 is 18.9% of average load 0.119917 LDB: Average compute 0.001354 is 1.1% of average load 0.119917 LDB: TIME 22528.8 LOAD: AVG 0.119917 MAX 0.172216 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.336 MB LDB: TIME 22528.8 LOAD: AVG 0.119917 MAX 0.172216 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 22528.8 LOAD: AVG 0.119917 MAX 0.172216 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22528.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22528.8 PRESSURE: 8565000 -57.0583 -73.3302 220.664 -73.3308 -107.898 -140.149 220.663 -140.15 -33.9373 GPRESSURE: 8565000 -5.28313 -114.386 162.575 -167.409 -68.8301 -149.618 235.62 -65.2058 -19.6315 PRESSAVG: 8565000 3.84924 -11.7746 -9.01919 -11.7746 -0.918816 -0.307136 -9.01921 -0.307168 -11.8634 GPRESSAVG: 8565000 3.97096 -12.3045 -8.41351 -11.2999 -1.00918 -0.157468 -9.28101 -0.354945 -11.7616 TIMING: 8565000 CPU: 22527.1, 0.00258358/step Wall: 22527.1, 0.00258358/step, 1.02984 hours remaining, 210.433594 MB of memory in use. ENERGY: 8565000 642.2621 1895.6274 1857.7472 104.6020 -212746.2597 18029.6892 0.0000 0.0000 34582.8036 -155633.5282 299.3860 -190216.3318 -155538.2999 299.8348 -66.2977 -31.2482 562050.2504 -2.9777 -2.9333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8565000 WRITING COORDINATES TO RESTART FILE AT STEP 8565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8566000 -26.0556 51.2688 -34.3914 51.2682 124.333 -44.663 -34.3916 -44.6621 94.147 GPRESSURE: 8566000 19.9603 150.638 -30.5604 96.2215 121.556 -13.3041 -97.5239 -22.1965 150.735 PRESSAVG: 8566000 -29.5804 -6.76734 -24.8519 -6.76735 2.88596 13.567 -24.8519 13.5671 22.4134 GPRESSAVG: 8566000 -29.654 -6.22476 -25.6554 -7.13223 2.64565 13.1364 -24.4041 13.5196 22.8676 TIMING: 8566000 CPU: 22529.7, 0.0025802/step Wall: 22529.7, 0.0025802/step, 1.02778 hours remaining, 210.691406 MB of memory in use. ENERGY: 8566000 648.1628 1882.4533 1821.5806 111.8538 -213063.6102 18230.2826 0.0000 0.0000 34732.5773 -155636.6999 300.6826 -190369.2772 -155539.5238 299.7091 64.1415 97.4170 560303.4133 -1.4270 -1.3803 PRESSURE: 8567000 105.445 -40.8951 166.46 -40.8941 335.264 16.426 166.46 16.4279 -93.1313 GPRESSURE: 8567000 184.521 32.4077 89.4837 -94.026 322.105 -50.7728 206.779 44.4754 -73.8895 PRESSAVG: 8567000 17.52 -11.7596 -11.8913 -11.7595 -29.3848 25.6757 -11.8913 25.6757 17.6631 GPRESSAVG: 8567000 17.6599 -11.9239 -11.5688 -11.4639 -28.8585 25.8135 -12.2911 25.7632 16.9688 TIMING: 8567000 CPU: 22532.3, 0.00256902/step Wall: 22532.3, 0.00256902/step, 1.02261 hours remaining, 210.691406 MB of memory in use. ENERGY: 8567000 625.8337 1922.5374 1817.6188 107.7214 -213197.7190 18243.5028 0.0000 0.0000 34599.8775 -155880.6274 299.5338 -190480.5049 -155785.9750 299.5243 115.8591 144.2454 560180.8347 1.9327 1.9234 PRESSURE: 8568000 -241.438 -159.357 -97.9343 -159.358 62.0395 19.1699 -97.9334 19.17 -191.31 GPRESSURE: 8568000 -224.372 -167.231 -98.7207 -114.916 78.9734 20.7589 -85.2485 -24.1627 -134.655 PRESSAVG: 8568000 -15.0287 2.68493 1.51079 2.68493 18.5223 35.2814 1.51084 35.2813 15.4471 GPRESSAVG: 8568000 -15.0086 2.02465 1.91128 2.19356 18.0292 35.1633 1.66628 35.3404 15.6485 TIMING: 8568000 CPU: 22534.8, 0.00256515/step Wall: 22534.8, 0.00256515/step, 1.02036 hours remaining, 210.691406 MB of memory in use. ENERGY: 8568000 647.1143 1875.8627 1831.3426 117.2932 -212766.3670 17958.5424 0.0000 0.0000 34487.7550 -155848.4567 298.5631 -190336.2117 -155750.6419 298.9917 -123.5696 -93.3512 561530.6069 6.3136 6.2230 LDB: ============= START OF LOAD BALANCING ============== 22538.8 LDB: ============== END OF LOAD BALANCING =============== 22538.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22538.8 LDB: ============= START OF LOAD BALANCING ============== 22539.1 LDB: Largest compute 5796 load 0.023087 is 19.3% of average load 0.119777 LDB: Average compute 0.001357 is 1.1% of average load 0.119777 LDB: TIME 22539.1 LOAD: AVG 0.119777 MAX 0.16746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.922 MB LDB: TIME 22539.1 LOAD: AVG 0.119777 MAX 0.16746 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.922 MB LDB: TIME 22539.1 LOAD: AVG 0.119777 MAX 0.16746 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22539.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22539.1 PRESSURE: 8569000 230.135 123.606 -83.5009 123.606 -74.2326 89.6194 -83.5018 89.6203 -147.003 GPRESSURE: 8569000 240.827 75.322 -35.5304 103.454 -22.6534 20.8758 -90.0392 102.86 -114.753 PRESSAVG: 8569000 38.185 -47.0763 -11.8839 -47.0763 -16.2152 12.1127 -11.8839 12.1127 -25.9212 GPRESSAVG: 8569000 38.2912 -46.6972 -12.4365 -46.5492 -15.9105 12.1661 -11.6275 12.083 -25.9945 TIMING: 8569000 CPU: 22537.4, 0.00258832/step Wall: 22537.4, 0.00258832/step, 1.02886 hours remaining, 211.714844 MB of memory in use. ENERGY: 8569000 647.1781 1892.6399 1833.2336 105.4127 -212884.4246 18180.4485 0.0000 0.0000 34306.0413 -155919.4706 296.9900 -190225.5118 -155825.5614 298.7679 2.9665 34.4732 563482.5710 -1.3171 -1.2046 PRESSURE: 8570000 -257.407 97.5028 -51.9016 97.5034 104.008 38.6002 -51.9018 38.6003 86.4886 GPRESSURE: 8570000 -260.833 95.7856 -158.336 64.1058 135.895 49.3118 4.23672 64.7891 144.388 PRESSAVG: 8570000 0.552575 -4.29228 9.044 -4.2923 7.33896 8.53317 9.04401 8.53325 8.27191 GPRESSAVG: 8570000 0.220962 -3.47216 8.88869 -4.77801 7.55379 8.76651 8.94756 8.27186 8.31164 TIMING: 8570000 CPU: 22540, 0.00257071/step Wall: 22540, 0.00257071/step, 1.02114 hours remaining, 211.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8570000 634.2338 1908.8131 1825.8875 102.5523 -212666.9162 18138.0763 0.0000 0.0000 34494.4913 -155562.8618 298.6215 -190057.3531 -155472.5373 299.0296 -22.3034 6.4831 561960.8909 5.3878 5.3621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8570000 WRITING COORDINATES TO RESTART FILE AT STEP 8570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8571000 -140.419 -54.5145 -127.674 -54.5145 -64.4425 -16.314 -127.674 -16.3152 -128.687 GPRESSURE: 8571000 -79.2619 -5.36757 -189.07 -30.8532 -46.4093 -98.0052 -88.7422 -22.8269 -111.535 PRESSAVG: 8571000 -23.2106 19.4665 -35.1319 19.4665 -39.9228 19.0213 -35.1318 19.0213 57.3132 GPRESSAVG: 8571000 -23.2776 18.7359 -35.029 20.143 -40.1077 18.5401 -35.5174 19.399 57.1659 TIMING: 8571000 CPU: 22542.6, 0.00258395/step Wall: 22542.6, 0.00258395/step, 1.02568 hours remaining, 211.917969 MB of memory in use. ENERGY: 8571000 642.1033 1913.3253 1838.6337 111.1687 -212574.3220 17924.0504 0.0000 0.0000 34567.7451 -155577.2954 299.2556 -190145.0405 -155478.7525 299.5900 -111.1827 -79.0686 563777.9920 -1.9401 -2.0731 PRESSURE: 8572000 -155.419 -57.608 -82.7211 -57.6075 61.4292 -5.43906 -82.7215 -5.43979 14.0542 GPRESSURE: 8572000 -81.3729 -21.0715 -107.527 -4.0932 68.0629 -58.0952 -83.7179 42.0649 33.702 PRESSAVG: 8572000 -18.7474 -34.3566 -4.78654 -34.3566 21.2351 22.0915 -4.78654 22.0915 6.41049 GPRESSAVG: 8572000 -18.706 -34.3446 -4.78977 -34.5883 21.1447 22.2725 -4.74034 22.2127 6.46012 TIMING: 8572000 CPU: 22545.1, 0.00257128/step Wall: 22545.1, 0.00257128/step, 1.01994 hours remaining, 211.917969 MB of memory in use. ENERGY: 8572000 615.3066 1869.6243 1816.5693 111.5804 -212835.8657 18157.8429 0.0000 0.0000 34651.3043 -155613.6378 299.9790 -190264.9422 -155514.2202 299.6798 -26.6451 6.7973 564110.5047 2.9661 2.9663 LDB: ============= START OF LOAD BALANCING ============== 22549.2 LDB: ============== END OF LOAD BALANCING =============== 22549.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22549.2 LDB: ============= START OF LOAD BALANCING ============== 22549.4 LDB: Largest compute 5796 load 0.023729 is 19.8% of average load 0.119842 LDB: Average compute 0.001352 is 1.1% of average load 0.119842 LDB: TIME 22549.4 LOAD: AVG 0.119842 MAX 0.171469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.488 MB LDB: TIME 22549.4 LOAD: AVG 0.119842 MAX 0.171469 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: TIME 22549.4 LOAD: AVG 0.119842 MAX 0.171469 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22549.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22549.4 PRESSURE: 8573000 177.962 -31.1673 -15.6412 -31.1669 -71.4907 -52.895 -15.6407 -52.8939 -9.88713 GPRESSURE: 8573000 158.761 -17.1585 -36.7328 39.0249 -12.7621 -25.1071 -37.245 -116.73 52.7559 PRESSAVG: 8573000 -6.28459 -35.6645 31.3902 -35.6645 3.31697 13.3102 31.3902 13.3102 -5.24057 GPRESSAVG: 8573000 -6.33627 -35.448 31.2213 -35.579 3.15725 13.4695 31.1719 13.0178 -5.15036 TIMING: 8573000 CPU: 22547.7, 0.0025791/step Wall: 22547.7, 0.0025791/step, 1.02233 hours remaining, 210.621094 MB of memory in use. ENERGY: 8573000 669.6825 1875.9915 1818.1231 117.5292 -213212.2911 18401.8059 0.0000 0.0000 34542.6079 -155786.5511 299.0380 -190329.1590 -155700.4462 299.9243 32.1947 66.2517 561535.4117 -2.7361 -2.7765 PRESSURE: 8574000 -24.8619 -26.4564 73.6526 -26.4579 123.875 -40.9987 73.6526 -40.9988 1.22336 GPRESSURE: 8574000 -13.9019 25.3953 92.439 19.0214 152.598 28.8595 15.5713 -44.3049 54.846 PRESSAVG: 8574000 3.32923 9.13409 13.3177 9.13409 -23.7598 26.1126 13.3177 26.1127 29.9491 GPRESSAVG: 8574000 3.47871 9.27874 13.562 9.26497 -23.5312 25.5975 13.5846 26.0622 29.6196 TIMING: 8574000 CPU: 22550.3, 0.00256034/step Wall: 22550.3, 0.00256034/step, 1.01418 hours remaining, 210.726562 MB of memory in use. ENERGY: 8574000 650.3819 1888.6789 1852.0451 98.2805 -213180.5207 18342.8609 0.0000 0.0000 34653.5477 -155694.7256 299.9984 -190348.2733 -155604.1050 299.4629 33.4120 64.5141 562134.9407 3.1729 3.1890 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8575000 WRITING COORDINATES TO RESTART FILE AT STEP 8575000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8575000 210.638 -11.6134 -15.8403 -11.6142 269.518 -95.4771 -15.8399 -95.4759 138.335 GPRESSURE: 8575000 251.137 14.1254 27.2475 -122.322 279.983 -165.902 16.9813 -30.5658 184.325 PRESSAVG: 8575000 32.3807 0.101036 -7.543 0.101035 -35.6317 -14.1954 -7.543 -14.1954 11.2671 GPRESSAVG: 8575000 32.3228 -0.0387187 -7.67513 -0.425475 -35.8569 -13.956 -6.99612 -14.1288 11.5707 TIMING: 8575000 CPU: 22552.9, 0.00267558/step Wall: 22552.9, 0.00267558/step, 1.05908 hours remaining, 210.796875 MB of memory in use. ENERGY: 8575000 631.5081 1922.7672 1818.7432 107.5728 -213210.6200 18306.5071 0.0000 0.0000 34755.3843 -155668.1373 300.8800 -190423.5216 -155572.0521 299.0657 206.1638 238.4814 559379.5653 2.6720 2.6789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8575000 WRITING VELOCITIES TO RESTART FILE AT STEP 8575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8576000 -240.34 -90.1575 -3.15333 -90.1567 -64.1982 -2.7557 -3.15393 -2.75499 -102.218 GPRESSURE: 8576000 -203.764 -105.703 46.0183 -142.118 -55.3866 -5.67115 -3.23418 -55.502 -59.7716 PRESSAVG: 8576000 31.3046 -15.9945 35.5671 -15.9945 -37.6367 0.305358 35.567 0.305349 14.2825 GPRESSAVG: 8576000 31.497 -15.9068 35.7732 -15.4428 -37.9638 -0.202347 35.576 0.187311 14.3353 TIMING: 8576000 CPU: 22555.5, 0.00258178/step Wall: 22555.5, 0.00258178/step, 1.02124 hours remaining, 210.796875 MB of memory in use. ENERGY: 8576000 621.8644 1951.6133 1815.3318 102.1309 -212544.4450 17853.0949 0.0000 0.0000 34280.2646 -155920.1451 296.7669 -190200.4097 -155821.9209 299.2988 -135.5851 -106.3073 561906.4295 2.6501 2.6228 LDB: ============= START OF LOAD BALANCING ============== 22559.5 LDB: ============== END OF LOAD BALANCING =============== 22559.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22559.6 LDB: ============= START OF LOAD BALANCING ============== 22559.8 LDB: Largest compute 5829 load 0.022712 is 19.0% of average load 0.119840 LDB: Average compute 0.001358 is 1.1% of average load 0.119840 LDB: TIME 22559.8 LOAD: AVG 0.11984 MAX 0.171017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.203 MB LDB: TIME 22559.8 LOAD: AVG 0.11984 MAX 0.171017 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 22559.8 LOAD: AVG 0.11984 MAX 0.171017 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22559.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22559.8 PRESSURE: 8577000 -225.34 84.7198 27.2694 84.7189 294.473 72.8868 27.2699 72.8873 -5.88759 GPRESSURE: 8577000 -205.252 3.74737 15.0075 123.297 296.422 15.296 -1.27169 90.4255 68.4336 PRESSAVG: 8577000 -12.9949 -31.9413 25.8351 -31.9412 32.0558 -12.0631 25.8351 -12.0631 -1.16909 GPRESSAVG: 8577000 -12.9078 -32.6077 25.477 -31.9515 32.4119 -11.3455 25.3537 -12.0048 -1.58965 TIMING: 8577000 CPU: 22558.1, 0.00257697/step Wall: 22558.1, 0.00257697/step, 1.01862 hours remaining, 211.203125 MB of memory in use. ENERGY: 8577000 620.3240 1922.9110 1852.2160 99.4256 -212905.6250 18136.7420 0.0000 0.0000 34592.4254 -155681.5810 299.4693 -190274.0064 -155592.1749 298.2835 21.0818 53.2012 563434.6717 5.9640 5.9715 PRESSURE: 8578000 40.3614 197.815 161.134 197.814 -69.6754 13.6841 161.133 13.6849 49.7251 GPRESSURE: 8578000 77.8478 183.957 201.514 128.564 -104.919 -64.6557 90.4295 61.1792 147.97 PRESSAVG: 8578000 14.454 -7.77122 -5.77437 -7.77119 -11.1998 32.4979 -5.77438 32.4979 -3.92132 GPRESSAVG: 8578000 14.5861 -7.67492 -5.84589 -7.92874 -11.6532 32.0361 -5.32789 32.3266 -3.42789 TIMING: 8578000 CPU: 22560.7, 0.0025694/step Wall: 22560.7, 0.0025694/step, 1.01491 hours remaining, 211.203125 MB of memory in use. ENERGY: 8578000 654.0427 1852.3349 1830.9401 109.0748 -213199.6123 18412.1305 0.0000 0.0000 34876.0089 -155465.0804 301.9243 -190341.0893 -155367.3016 299.5853 6.8037 40.2998 563033.9633 -0.2224 -0.1650 PRESSURE: 8579000 -376.183 -97.375 -60.0491 -97.3749 -215.775 -152.114 -60.0486 -152.115 -394.282 GPRESSURE: 8579000 -347.493 -141.829 4.57832 -11.5119 -212.665 -158.406 -60.395 -200.242 -316.135 PRESSAVG: 8579000 38.8472 -10.2534 6.33014 -10.2534 -22.2217 7.39683 6.33013 7.39682 -18.9686 GPRESSAVG: 8579000 38.8142 -10.5017 6.26337 -9.63047 -21.894 7.52396 6.09504 7.33699 -19.1786 TIMING: 8579000 CPU: 22563.2, 0.0025721/step Wall: 22563.2, 0.0025721/step, 1.01527 hours remaining, 211.203125 MB of memory in use. ENERGY: 8579000 628.7050 1924.8765 1811.2227 102.7719 -212107.5988 17559.6088 0.0000 0.0000 34490.5327 -155589.8812 298.5872 -190080.4139 -155496.5646 299.8526 -328.7468 -292.0975 563063.7549 -0.7811 -0.7528 PRESSURE: 8580000 -65.6621 -94.3677 65.2759 -94.3688 280.946 -35.858 65.276 -35.859 301.046 GPRESSURE: 8580000 -44.8046 -119.512 88.8857 -104.666 324.984 -11.7746 54.8071 -73.306 362.225 PRESSAVG: 8580000 -41.6251 -4.18944 -12.5257 -4.18944 -2.32104 -45.4881 -12.5257 -45.4882 41.5549 GPRESSAVG: 8580000 -41.4674 -4.0288 -12.7332 -4.96728 -2.50954 -45.98 -12.1793 -44.933 41.4632 TIMING: 8580000 CPU: 22565.8, 0.00257084/step Wall: 22565.8, 0.00257084/step, 1.01405 hours remaining, 211.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8580000 653.0967 1924.0803 1842.2859 104.7324 -213025.2938 18443.6128 0.0000 0.0000 34640.1126 -155417.3731 299.8821 -190057.4858 -155327.5041 299.3373 172.1100 214.1349 560414.3688 -0.7971 -0.8379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8580000 WRITING COORDINATES TO RESTART FILE AT STEP 8580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22569.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22569.9 LDB: =============== DONE WITH MIGRATION ================ 22569.9 LDB: ============= START OF LOAD BALANCING ============== 22570.2 LDB: Largest compute 5796 load 0.022554 is 18.8% of average load 0.119748 LDB: Average compute 0.001361 is 1.1% of average load 0.119748 LDB: TIME 22570.2 LOAD: AVG 0.119748 MAX 0.168405 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.434 MB LDB: TIME 22570.2 LOAD: AVG 0.119748 MAX 0.168405 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: TIME 22570.2 LOAD: AVG 0.119748 MAX 0.168405 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22570.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22570.2 PRESSURE: 8581000 -153.588 20.1337 -34.702 20.1332 56.3821 -232.868 -34.7018 -232.867 -229.885 GPRESSURE: 8581000 -139.001 26.1617 26.8095 23.4166 88.436 -148.879 -28.3151 -243.251 -179.815 PRESSAVG: 8581000 0.762717 -13.3771 -10.9355 -13.3771 -0.162625 -11.7425 -10.9355 -11.7425 -4.91355 GPRESSAVG: 8581000 0.503467 -14.0905 -11.3328 -13.0051 0.00512173 -11.748 -11.597 -12.2898 -5.10775 TIMING: 8581000 CPU: 22568.5, 0.00264974/step Wall: 22568.5, 0.00264974/step, 1.04444 hours remaining, 211.203125 MB of memory in use. ENERGY: 8581000 631.7990 1869.7940 1820.2062 116.9832 -212698.2613 17960.5233 0.0000 0.0000 34836.5635 -155462.3921 301.5828 -190298.9556 -155362.8758 300.2240 -109.0306 -76.7931 563455.6648 -1.4378 -1.5331 PRESSURE: 8582000 -32.7509 34.07 -31.9833 34.0704 -5.61802 -53.9098 -31.9832 -53.9098 -64.0893 GPRESSURE: 8582000 16.9818 58.1302 -78.1309 79.329 -13.5114 -62.1144 -21.9618 -33.4369 -25.68 PRESSAVG: 8582000 -6.32026 -6.38013 -16.263 -6.38014 20.4482 -21.0458 -16.2629 -21.0459 -21.2105 GPRESSAVG: 8582000 -6.55145 -5.96737 -15.9989 -6.54577 20.2583 -21.2143 -16.1525 -21.061 -20.8985 TIMING: 8582000 CPU: 22571, 0.00257006/step Wall: 22571, 0.00257006/step, 1.01232 hours remaining, 211.203125 MB of memory in use. ENERGY: 8582000 619.4534 1848.9517 1821.6594 106.8715 -212947.1549 18218.3040 0.0000 0.0000 34737.2170 -155594.6979 300.7228 -190331.9150 -155500.2587 299.6860 -34.1528 -7.4032 562387.0385 -2.3609 -2.3972 PRESSURE: 8583000 -209.26 -123.08 10.7858 -123.079 99.4842 105.23 10.7873 105.229 -317.13 GPRESSURE: 8583000 -168.783 -114.234 -16.3828 -90.4371 123.411 72.9283 27.4407 140.091 -268.016 PRESSAVG: 8583000 14.1762 36.7372 6.66808 36.7372 5.84795 -13.4332 6.66805 -13.4332 -16.627 GPRESSAVG: 8583000 14.3193 36.7599 7.15795 36.5509 5.78648 -12.9638 6.33528 -13.6059 -16.486 TIMING: 8583000 CPU: 22573.6, 0.00256864/step Wall: 22573.6, 0.00256864/step, 1.01104 hours remaining, 211.203125 MB of memory in use. ENERGY: 8583000 666.6481 1919.6858 1806.7358 109.2010 -213039.2546 18104.6257 0.0000 0.0000 34437.2635 -155995.0946 298.1260 -190432.3582 -155904.9357 298.8160 -142.3019 -104.4628 563181.9197 1.1324 1.2066 PRESSURE: 8584000 -57.7768 70.9011 -11.6517 70.9007 -98.8216 -28.7576 -11.6515 -28.7563 -85.3253 GPRESSURE: 8584000 -53.8422 56.0746 -14.3073 64.1802 -17.0159 2.39211 -97.2017 -116.341 -68.6961 PRESSAVG: 8584000 -26.2611 7.11228 -16.4086 7.11227 3.16545 -29.1421 -16.4087 -29.1421 13.1555 GPRESSAVG: 8584000 -26.0206 7.4619 -17.0134 7.35297 3.36291 -29.6202 -16.5245 -28.9879 12.8031 TIMING: 8584000 CPU: 22576.2, 0.00256311/step Wall: 22576.2, 0.00256311/step, 1.00816 hours remaining, 211.203125 MB of memory in use. ENERGY: 8584000 637.7325 1939.8127 1831.4497 96.6871 -213107.1944 18131.1350 0.0000 0.0000 34526.4033 -155943.9741 298.8977 -190470.3774 -155847.1313 298.0468 -80.6413 -46.5181 563417.6016 -3.3134 -3.2848 LDB: ============= START OF LOAD BALANCING ============== 22580.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22580.2 LDB: =============== DONE WITH MIGRATION ================ 22580.2 LDB: ============= START OF LOAD BALANCING ============== 22580.5 LDB: Largest compute 5796 load 0.022535 is 18.8% of average load 0.119807 LDB: Average compute 0.001367 is 1.1% of average load 0.119807 LDB: TIME 22580.5 LOAD: AVG 0.119807 MAX 0.171083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.164 MB LDB: TIME 22580.5 LOAD: AVG 0.119807 MAX 0.171083 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: TIME 22580.5 LOAD: AVG 0.119807 MAX 0.171083 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22580.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22580.5 PRESSURE: 8585000 -278.959 -5.76979 104.873 -5.76897 -120.544 -110.372 104.874 -110.371 -398.338 GPRESSURE: 8585000 -290.568 -15.8683 131.388 -31.1609 -64.9676 -85.0059 138.358 -99.5318 -339.811 PRESSAVG: 8585000 45.6013 19.6338 0.562358 19.6339 -37.1161 1.67333 0.562321 1.67336 -0.552601 GPRESSAVG: 8585000 45.6429 19.4441 0.646105 19.578 -36.9019 1.9883 0.625258 1.0027 -0.428301 TIMING: 8585000 CPU: 22578.8, 0.00257949/step Wall: 22578.8, 0.00257949/step, 1.01388 hours remaining, 210.000000 MB of memory in use. ENERGY: 8585000 681.2588 1946.7966 1826.0374 105.7104 -212678.0912 17854.2905 0.0000 0.0000 34615.4073 -155648.5903 299.6682 -190263.9975 -155548.5964 298.9727 -265.9471 -231.7821 562610.0718 2.6442 2.7709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8585000 WRITING COORDINATES TO RESTART FILE AT STEP 8585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8586000 -117.331 17.0171 -65.8764 17.0176 207.647 -117.697 -65.8769 -117.697 -10.9172 GPRESSURE: 8586000 -140.958 5.03274 -40.5282 41.545 260.769 -163.015 -159.954 -87.5604 46.4939 PRESSAVG: 8586000 -10.6423 11.9896 -29.9681 11.9896 20.3579 -13.9823 -29.9681 -13.9823 -20.4133 GPRESSAVG: 8586000 -10.815 12.0962 -29.7186 11.7775 20.2641 -13.9687 -30.2731 -13.4942 -20.1195 TIMING: 8586000 CPU: 22581.3, 0.00257602/step Wall: 22581.3, 0.00257602/step, 1.0118 hours remaining, 210.000000 MB of memory in use. ENERGY: 8586000 643.4460 1945.8902 1830.6552 97.4861 -213074.0917 18209.9618 0.0000 0.0000 34564.4929 -155782.1595 299.2275 -190346.6524 -155687.2508 299.4844 26.4663 55.4349 561547.0072 -3.5659 -3.5568 PRESSURE: 8587000 -198.823 -149.937 -95.389 -149.937 -203.781 54.9289 -95.3885 54.9295 -109.955 GPRESSURE: 8587000 -125.684 -110.841 -96.4529 -141.396 -170.181 115.954 -98.479 -42.0391 -112.519 PRESSAVG: 8587000 -21.4392 -4.8 6.69335 -4.79997 35.1271 -3.8161 6.69334 -3.81608 -0.840388 GPRESSAVG: 8587000 -20.9755 -4.49468 6.65894 -4.81736 34.8829 -3.74794 7.05422 -4.25586 -0.895616 TIMING: 8587000 CPU: 22583.9, 0.00256026/step Wall: 22583.9, 0.00256026/step, 1.0049 hours remaining, 210.000000 MB of memory in use. ENERGY: 8587000 624.2423 1939.7082 1840.8659 99.7686 -212581.3926 17680.4628 0.0000 0.0000 34560.1497 -155836.1951 299.1899 -190396.3448 -155739.0753 299.2180 -170.8532 -136.1278 560377.3569 4.2825 4.3373 PRESSURE: 8588000 38.4753 -211.156 110.007 -211.155 -76.2793 -77.2895 110.005 -77.2893 12.7403 GPRESSURE: 8588000 86.7926 -241.501 6.79151 -40.1703 -47.8582 -15.8974 142.776 -100.482 30.7335 PRESSAVG: 8588000 -3.14659 13.2199 -2.16722 13.2199 1.53462 -1.65567 -2.16725 -1.65566 4.7449 GPRESSAVG: 8588000 -3.16701 13.0092 -2.50061 13.0444 1.67851 -1.885 -2.04416 -1.28163 4.3429 TIMING: 8588000 CPU: 22586.5, 0.00256507/step Wall: 22586.5, 0.00256507/step, 1.00608 hours remaining, 210.000000 MB of memory in use. ENERGY: 8588000 655.4731 1859.6064 1818.9239 99.1253 -212719.8255 18099.0905 0.0000 0.0000 34514.3568 -155673.2494 298.7934 -190187.6063 -155574.6380 298.6574 -8.3545 23.2226 561546.2940 1.0443 0.9515 LDB: ============= START OF LOAD BALANCING ============== 22590.5 LDB: ============== END OF LOAD BALANCING =============== 22590.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22590.5 LDB: ============= START OF LOAD BALANCING ============== 22590.7 LDB: Largest compute 5796 load 0.022373 is 18.7% of average load 0.119840 LDB: Average compute 0.001353 is 1.1% of average load 0.119840 LDB: TIME 22590.7 LOAD: AVG 0.11984 MAX 0.170806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210 MB LDB: TIME 22590.7 LOAD: AVG 0.11984 MAX 0.170806 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: TIME 22590.7 LOAD: AVG 0.11984 MAX 0.170806 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22590.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22590.7 PRESSURE: 8589000 -175.644 -142.467 -35.0017 -142.467 -180.805 1.06474 -35.0017 1.06586 177.546 GPRESSURE: 8589000 -101.354 -49.7725 -68.8165 -141.711 -120.455 40.7225 -29.0183 -103.707 150.13 PRESSAVG: 8589000 9.4492 -9.64424 4.37782 -9.64416 -8.51584 32.8628 4.37784 32.8628 -6.03201 GPRESSAVG: 8589000 9.09673 -9.40114 4.91086 -9.14249 -8.60385 32.8615 4.41035 32.8698 -5.79484 TIMING: 8589000 CPU: 22589, 0.00257821/step Wall: 22589, 0.00257821/step, 1.01051 hours remaining, 210.769531 MB of memory in use. ENERGY: 8589000 623.9884 1900.3956 1800.0994 105.4916 -213078.4966 18287.5888 0.0000 0.0000 34737.9107 -155623.0220 300.7288 -190360.9327 -155529.5878 299.7697 -59.6341 -23.8929 563038.8652 -1.6995 -1.7673 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8590000 WRITING COORDINATES TO RESTART FILE AT STEP 8590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8590000 219.593 -137.399 -109.15 -137.398 -242.171 -104.618 -109.151 -104.617 -220.87 GPRESSURE: 8590000 204.049 -223.716 -199.716 -133.598 -172.466 -78.2469 -46.4997 -70.1718 -174.382 PRESSAVG: 8590000 -46.512 -24.512 -7.2588 -24.512 25.1704 -3.03837 -7.25879 -3.03833 30.3116 GPRESSAVG: 8590000 -46.2496 -25.2139 -7.42851 -24.5827 25.2555 -2.78969 -7.63576 -3.01972 30.19 TIMING: 8590000 CPU: 22591.8, 0.00279028/step Wall: 22591.8, 0.00279028/step, 1.09286 hours remaining, 210.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8590000 641.1305 1899.2145 1803.3913 105.7983 -212897.3758 18140.2118 0.0000 0.0000 34806.8010 -155500.8284 301.3252 -190307.6294 -155402.6614 299.5859 -81.1491 -47.5997 562350.1782 2.9900 3.0653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8590000 PRESSURE: 8591000 -272.649 3.47773 11.2189 3.47764 33.9533 110.782 11.219 110.781 63.7959 GPRESSURE: 8591000 -190.162 141.853 29.1382 -16.0799 35.1319 87.664 -26.5588 30.1347 78.3454 PRESSAVG: 8591000 29.9592 -9.6152 -5.06076 -9.6152 -2.3879 -6.98103 -5.06075 -6.98104 -18.8603 GPRESSAVG: 8591000 29.8253 -9.45921 -5.1247 -9.29032 -2.22254 -7.68544 -4.84143 -6.66607 -18.9631 TIMING: 8591000 CPU: 22594.4, 0.00256177/step Wall: 22594.4, 0.00256177/step, 1.00265 hours remaining, 210.769531 MB of memory in use. ENERGY: 8591000 646.8050 1866.1650 1826.0449 102.3808 -212968.9142 18253.0542 0.0000 0.0000 34794.0163 -155480.4480 301.2145 -190274.4642 -155388.3465 299.8348 -58.3000 -25.5617 563914.3521 2.9037 2.8799 PRESSURE: 8592000 -70.3117 -21.9683 30.7129 -21.9693 67.4583 -50.3267 30.7131 -50.3267 -115.331 GPRESSURE: 8592000 -3.34246 26.9961 10.2584 -76.7679 69.1915 0.81434 27.1454 -75.0206 -86.4465 PRESSAVG: 8592000 7.45364 -3.29928 -2.75324 -3.29926 -46.9706 -41.3277 -2.75319 -41.3277 31.3661 GPRESSAVG: 8592000 7.28346 -3.24719 -2.71237 -3.11299 -47.0595 -40.794 -2.94156 -41.879 31.5192 TIMING: 8592000 CPU: 22597, 0.0025677/step Wall: 22597, 0.0025677/step, 1.00426 hours remaining, 210.769531 MB of memory in use. ENERGY: 8592000 625.3292 1884.8060 1818.0640 105.2794 -212931.3169 18187.8719 0.0000 0.0000 34576.7364 -155733.2299 299.3335 -190309.9663 -155642.6164 299.5731 -39.3947 -6.8658 563083.8132 -2.7169 -2.7523 LDB: ============= START OF LOAD BALANCING ============== 22601 LDB: ============== END OF LOAD BALANCING =============== 22601 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22601 LDB: ============= START OF LOAD BALANCING ============== 22601.2 LDB: Largest compute 5796 load 0.022089 is 18.4% of average load 0.119849 LDB: Average compute 0.001355 is 1.1% of average load 0.119849 LDB: TIME 22601.2 LOAD: AVG 0.119849 MAX 0.170754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.703 MB LDB: TIME 22601.2 LOAD: AVG 0.119849 MAX 0.170754 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: TIME 22601.2 LOAD: AVG 0.119849 MAX 0.170754 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22601.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22601.2 PRESSURE: 8593000 -197.91 108.425 105.202 108.425 98.4415 -50.9908 105.201 -50.9908 162.03 GPRESSURE: 8593000 -110.519 48.0925 122.457 33.4678 108.121 -0.803388 98.8121 -47.7462 168.979 PRESSAVG: 8593000 -18.3451 -10.5088 -18.2732 -10.5088 10.155 -13.2196 -18.2732 -13.2196 5.46303 GPRESSAVG: 8593000 -18.2141 -10.4078 -18.1563 -10.297 10.2518 -13.2839 -18.373 -13.3216 5.47984 TIMING: 8593000 CPU: 22599.5, 0.00258423/step Wall: 22599.5, 0.00258423/step, 1.01 hours remaining, 211.144531 MB of memory in use. ENERGY: 8593000 620.3650 1895.8357 1854.4401 110.0909 -212922.2063 18258.9759 0.0000 0.0000 34509.6197 -155672.8789 298.7524 -190182.4987 -155585.2260 299.3127 20.8539 55.5270 562512.8043 -0.9090 -0.8275 PRESSURE: 8594000 -92.6876 -73.1829 45.5811 -73.1832 -60.25 -65.9608 45.5808 -65.9605 -49.4001 GPRESSURE: 8594000 -81.7585 12.4144 -7.8639 -126.961 18.8432 -129.366 28.0999 -23.3236 -24.094 PRESSAVG: 8594000 -9.00858 -25.0765 18.7015 -25.0766 9.37942 -20.9138 18.7016 -20.9138 -2.84107 GPRESSAVG: 8594000 -9.16507 -25.1568 18.5942 -25.4922 9.60958 -21.122 18.7931 -20.2584 -2.7552 TIMING: 8594000 CPU: 22602.1, 0.00256496/step Wall: 22602.1, 0.00256496/step, 1.00176 hours remaining, 211.347656 MB of memory in use. ENERGY: 8594000 661.7088 1916.8399 1806.5829 104.2641 -213093.9720 18329.4297 0.0000 0.0000 34614.1819 -155660.9646 299.6576 -190275.1465 -155571.8090 299.6369 -67.4459 -29.0031 562750.9483 -0.8234 -0.7702 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8595000 WRITING COORDINATES TO RESTART FILE AT STEP 8595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8595000 -154.912 -196.34 45.6653 -196.34 15.8786 -42.8141 45.6652 -42.814 -43.0064 GPRESSURE: 8595000 -100.487 -66.848 59.6929 -218.032 35.3651 -70.5959 49.3939 21.7753 3.16789 PRESSAVG: 8595000 -11.9493 -19.4041 13.254 -19.4041 -50.2365 4.69275 13.254 4.69274 37.2948 GPRESSAVG: 8595000 -11.9571 -19.0186 13.4502 -18.9834 -50.3141 4.44925 13.2872 4.37288 37.2662 TIMING: 8595000 CPU: 22604.7, 0.00258698/step Wall: 22604.7, 0.00258698/step, 1.00964 hours remaining, 211.347656 MB of memory in use. ENERGY: 8595000 617.3593 1935.3011 1828.3300 112.3932 -212853.0281 17981.0405 0.0000 0.0000 34619.2679 -155759.3361 299.7017 -190378.6040 -155667.2109 299.0924 -60.6799 -20.6512 562832.2198 -8.2970 -8.3350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8595000 PRESSURE: 8596000 54.4125 21.2704 70.7941 21.2717 -171.835 105.159 70.7945 105.16 -39.1655 GPRESSURE: 8596000 76.7312 35.2973 130.462 76.1881 -136.536 119.774 72.088 103.836 1.61453 PRESSAVG: 8596000 8.32638 11.8621 2.84298 11.8621 -20.6969 20.5213 2.843 20.5213 7.62519 GPRESSAVG: 8596000 8.56714 11.9395 2.71247 11.6531 -20.7777 20.8771 2.71439 20.5183 7.5958 TIMING: 8596000 CPU: 22607.2, 0.00256262/step Wall: 22607.2, 0.00256262/step, 0.99942 hours remaining, 211.347656 MB of memory in use. ENERGY: 8596000 647.9911 1865.3756 1852.6290 98.6715 -213226.5361 18342.5216 0.0000 0.0000 34603.8067 -155815.5407 299.5678 -190419.3475 -155719.9013 299.0196 -52.1961 -19.3968 560702.1734 -1.5818 -1.5383 LDB: ============= START OF LOAD BALANCING ============== 22611.3 LDB: ============== END OF LOAD BALANCING =============== 22611.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22611.3 LDB: ============= START OF LOAD BALANCING ============== 22611.5 LDB: Largest compute 5796 load 0.022133 is 18.5% of average load 0.119780 LDB: Average compute 0.001360 is 1.1% of average load 0.119780 LDB: TIME 22611.5 LOAD: AVG 0.11978 MAX 0.165353 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.477 MB LDB: TIME 22611.5 LOAD: AVG 0.11978 MAX 0.165353 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.477 MB LDB: TIME 22611.5 LOAD: AVG 0.11978 MAX 0.165353 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22611.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22611.5 PRESSURE: 8597000 35.69 48.3536 75.7476 48.3536 163.287 -56.2163 75.7482 -56.2144 206.201 GPRESSURE: 8597000 104.507 106.14 60.5281 -11.9475 163.505 -2.37589 64.2776 -91.8019 234.542 PRESSAVG: 8597000 14.7395 -6.33058 15.5011 -6.33055 1.72998 25.8357 15.5011 25.8357 -2.11542 GPRESSAVG: 8597000 14.75 -6.19926 15.696 -6.3788 1.88324 25.6619 15.5199 26.1181 -2.4929 TIMING: 8597000 CPU: 22609.8, 0.00258064/step Wall: 22609.8, 0.00258064/step, 1.00573 hours remaining, 210.617188 MB of memory in use. ENERGY: 8597000 668.4263 1909.2232 1848.1523 102.1607 -213150.6926 18432.8042 0.0000 0.0000 34645.3441 -155544.5819 299.9274 -190189.9260 -155451.7142 299.1760 135.0594 167.5180 561675.5178 4.7847 4.7135 PRESSURE: 8598000 -29.4132 -65.7764 161.917 -65.7762 -85.3819 195.628 161.917 195.628 -27.5255 GPRESSURE: 8598000 41.1651 -35.9316 206.273 -53.9581 -57.9231 232.855 137.644 180.689 -41.0818 PRESSAVG: 8598000 -2.74332 -8.59141 11.6282 -8.59143 -27.7809 18.7962 11.6281 18.7962 13.7035 GPRESSAVG: 8598000 -2.76492 -8.58032 11.681 -8.45577 -27.905 18.865 11.7467 18.7377 13.8096 TIMING: 8598000 CPU: 22612.4, 0.00256223/step Wall: 22612.4, 0.00256223/step, 0.997845 hours remaining, 210.617188 MB of memory in use. ENERGY: 8598000 657.8040 1942.6038 1829.4208 107.5010 -212676.5292 18046.9057 0.0000 0.0000 34712.4516 -155379.8423 300.5084 -190092.2939 -155288.7301 300.1495 -47.4402 -19.2799 562543.9315 -5.6069 -5.6201 PRESSURE: 8599000 137.639 87.4007 -25.1914 87.4028 62.5809 -33.0098 -25.1917 -33.0103 146.024 GPRESSURE: 8599000 202.725 71.6753 -7.58345 133.375 92.0829 -36.5775 54.6361 73.7305 158.642 PRESSAVG: 8599000 29.6357 -9.0835 8.7431 -9.08347 -26.3907 21.8163 8.74312 21.8163 -10.5086 GPRESSAVG: 8599000 29.6382 -9.11934 8.62848 -9.10495 -26.5234 21.6199 8.87187 21.394 -10.2203 TIMING: 8599000 CPU: 22615, 0.00257074/step Wall: 22615, 0.00257074/step, 1.00045 hours remaining, 210.617188 MB of memory in use. ENERGY: 8599000 613.7481 1894.7801 1822.8506 108.2429 -213100.9307 18263.8584 0.0000 0.0000 34484.9295 -155912.5210 298.5387 -190397.4506 -155807.8651 299.7616 115.4147 151.1497 562024.7758 -2.4212 -2.3685 PRESSURE: 8600000 181.164 29.9829 -112.381 29.9818 -138.302 -68.2885 -112.382 -68.2879 -102.736 GPRESSURE: 8600000 209.745 43.3317 -88.1247 -12.9644 -93.6732 -100.434 -35.0083 -15.9748 -63.5103 PRESSAVG: 8600000 7.48724 -6.62227 -26.1655 -6.62223 23.1844 21.1231 -26.1654 21.123 -28.1465 GPRESSAVG: 8600000 7.47569 -6.56705 -26.2508 -6.50168 23.265 20.9649 -26.2523 21.2883 -28.3245 TIMING: 8600000 CPU: 22617.5, 0.00255832/step Wall: 22617.5, 0.00255832/step, 0.994901 hours remaining, 210.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8600000 657.5801 1850.3542 1854.8509 103.2332 -212844.6558 18121.6632 0.0000 0.0000 34484.5066 -155772.4677 298.5350 -190256.9742 -155673.9442 299.0867 -19.9576 17.5205 561721.7373 0.8417 0.8054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8600000 WRITING COORDINATES TO RESTART FILE AT STEP 8600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22621.6 LDB: ============== END OF LOAD BALANCING =============== 22621.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22621.6 LDB: ============= START OF LOAD BALANCING ============== 22621.8 LDB: Largest compute 5830 load 0.021624 is 18.0% of average load 0.119803 LDB: Average compute 0.001355 is 1.1% of average load 0.119803 LDB: TIME 22621.8 LOAD: AVG 0.119803 MAX 0.173219 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.398 MB LDB: TIME 22621.8 LOAD: AVG 0.119803 MAX 0.173219 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: TIME 22621.8 LOAD: AVG 0.119803 MAX 0.173219 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: ============== END OF LOAD BALANCING =============== 22621.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22621.8 PRESSURE: 8601000 -452.215 60.5417 119.01 60.5414 -167.999 11.8224 119.011 11.8211 -209.004 GPRESSURE: 8601000 -411.169 13.2001 139.844 123.861 -114.517 -38.0116 27.3783 4.56105 -207.422 PRESSAVG: 8601000 -10.9366 -0.481533 45.6912 -0.481554 -15.4687 -14.5054 45.6912 -14.5054 10.0944 GPRESSAVG: 8601000 -10.8902 -0.515674 45.9452 -0.394832 -15.1973 -14.1082 45.4857 -14.7677 9.95304 TIMING: 8601000 CPU: 22620.1, 0.00260067/step Wall: 22620.1, 0.00260067/step, 1.01065 hours remaining, 210.375000 MB of memory in use. ENERGY: 8601000 626.9737 1846.4140 1813.8758 105.8544 -212262.3380 17721.8420 0.0000 0.0000 34419.1146 -155728.2634 297.9689 -190147.3780 -155627.2926 298.8995 -276.4062 -244.3690 564891.6606 -5.4370 -5.3781 PRESSURE: 8602000 -36.398 -199.749 53.268 -199.749 163.721 65.8145 53.268 65.8135 -127.015 GPRESSURE: 8602000 6.77584 -225.856 81.3014 -143.404 199.812 -2.44469 31.2743 108.73 -104.806 PRESSAVG: 8602000 1.43047 3.4013 18.2062 3.40129 -10.6862 -0.5972 18.2062 -0.597198 3.50751 GPRESSAVG: 8602000 1.47134 3.30579 17.6697 3.72703 -10.8173 -0.863893 18.3291 -0.620505 3.60356 TIMING: 8602000 CPU: 22622.7, 0.00256491/step Wall: 22622.7, 0.00256491/step, 0.99604 hours remaining, 210.375000 MB of memory in use. ENERGY: 8602000 643.6219 1911.2531 1832.6316 100.9413 -212580.9555 18185.2451 0.0000 0.0000 34585.6207 -155321.6419 299.4104 -189907.2625 -155231.9194 299.6105 0.1028 33.9274 562858.3748 -1.9161 -1.9141 PRESSURE: 8603000 -34.3634 -234.065 -70.1107 -234.064 147.713 -113.07 -70.1108 -113.071 95.2033 GPRESSURE: 8603000 25.2008 -281.641 -125.29 -262.24 189.675 6.73618 -123.383 -94.7024 82.5983 PRESSAVG: 8603000 14.3346 2.88817 -19.2112 2.88816 12.3226 -8.85493 -19.2112 -8.85495 -41.4477 GPRESSAVG: 8603000 14.8167 2.58351 -19.0329 3.01551 12.0239 -8.19059 -19.0001 -8.58976 -41.3884 TIMING: 8603000 CPU: 22625.3, 0.00256296/step Wall: 22625.3, 0.00256296/step, 0.99457 hours remaining, 210.375000 MB of memory in use. ENERGY: 8603000 612.1602 1890.8543 1831.8268 108.2230 -212953.4030 18360.8066 0.0000 0.0000 34458.1389 -155691.3934 298.3068 -190149.5322 -155597.7683 300.0137 69.5178 99.1579 562156.8334 -4.9302 -4.8493 PRESSURE: 8604000 -98.9397 11.509 -37.5598 11.5087 150.344 3.29541 -37.5595 3.29573 45.5021 GPRESSURE: 8604000 -51.3439 17.6964 -40.7488 2.53749 193.974 36.5718 -24.4392 20.4867 68.4998 PRESSAVG: 8604000 0.276499 12.5956 -33.6591 12.5956 0.847009 -1.67684 -33.6591 -1.67682 -8.15365 GPRESSAVG: 8604000 0.192894 12.8967 -33.5413 12.6213 1.09119 -1.91 -33.9338 -1.43235 -8.0977 TIMING: 8604000 CPU: 22627.8, 0.00256037/step Wall: 22627.8, 0.00256037/step, 0.992854 hours remaining, 210.375000 MB of memory in use. ENERGY: 8604000 650.9958 1900.5780 1829.8086 111.1805 -213341.0692 18398.0676 0.0000 0.0000 34752.0864 -155698.3523 300.8515 -190450.4387 -155610.4370 299.4286 32.3021 70.3768 563132.7305 -2.3434 -2.2712 LDB: ============= START OF LOAD BALANCING ============== 22631.8 LDB: ============== END OF LOAD BALANCING =============== 22631.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22631.8 LDB: ============= START OF LOAD BALANCING ============== 22632.1 LDB: Largest compute 5796 load 0.021992 is 18.3% of average load 0.119868 LDB: Average compute 0.001357 is 1.1% of average load 0.119868 LDB: TIME 22632.1 LOAD: AVG 0.119868 MAX 0.166698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 22632.1 LOAD: AVG 0.119868 MAX 0.166698 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: TIME 22632.1 LOAD: AVG 0.119868 MAX 0.166698 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: ============== END OF LOAD BALANCING =============== 22632.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22632.1 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8605000 WRITING COORDINATES TO RESTART FILE AT STEP 8605000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8605000 -48.2025 112.71 59.5843 112.711 -358.801 -37.5944 59.5827 -37.5938 9.88295 GPRESSURE: 8605000 -15.8032 122.543 50.7704 101.76 -307.733 -33.847 19.3528 -15.0499 19.6578 PRESSAVG: 8605000 -10.8037 6.85401 -15.7902 6.85399 3.66751 -5.81096 -15.7902 -5.81095 -0.594443 GPRESSAVG: 8605000 -10.7028 6.95059 -15.8369 6.46943 3.66817 -5.18228 -15.4671 -6.52431 -0.5672 TIMING: 8605000 CPU: 22630.5, 0.00267157/step Wall: 22630.5, 0.00267157/step, 1.03523 hours remaining, 212.046875 MB of memory in use. ENERGY: 8605000 651.2931 1893.1089 1809.2621 103.4445 -212779.9224 17918.0369 0.0000 0.0000 34550.2652 -155854.5117 299.1043 -190404.7769 -155756.6781 298.9791 -132.3736 -101.2929 562565.6166 -2.5769 -2.5340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8605000 WRITING VELOCITIES TO RESTART FILE AT STEP 8605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8606000 314.31 -3.47845 33.7933 -3.47804 -371.348 108.976 33.7933 108.977 248.704 GPRESSURE: 8606000 312.956 28.1309 47.01 49.4732 -298.221 113.114 45.6727 73.4054 277.068 PRESSAVG: 8606000 -10.4964 -4.93278 -20.0333 -4.93273 -5.7947 8.59619 -20.0333 8.59618 12.0588 GPRESSAVG: 8606000 -10.4918 -5.20147 -20.2394 -4.00227 -5.67897 8.38609 -19.9919 8.95048 12.2159 TIMING: 8606000 CPU: 22633.1, 0.00257847/step Wall: 22633.1, 0.00257847/step, 0.998441 hours remaining, 212.046875 MB of memory in use. ENERGY: 8606000 643.7845 1949.8674 1836.7801 126.6677 -213178.0711 18281.1457 0.0000 0.0000 34587.4603 -155752.3653 299.4263 -190339.8256 -155666.0501 298.6444 63.8884 97.2679 561852.5323 -1.4108 -1.3183 PRESSURE: 8607000 139.036 -72.3419 -105.622 -72.3417 -147.258 152.018 -105.621 152.017 84.343 GPRESSURE: 8607000 193.847 -46.4402 -25.0196 -106.332 -122.301 185.978 -199.28 124.586 102.51 PRESSAVG: 8607000 30.353 9.98905 0.97733 9.98906 -5.46106 8.6724 0.977292 8.67237 -28.1741 GPRESSAVG: 8607000 30.1019 10.1939 1.22462 9.31742 -5.22094 8.61143 0.73936 8.46474 -28.2252 TIMING: 8607000 CPU: 22635.6, 0.00256927/step Wall: 22635.6, 0.00256927/step, 0.994164 hours remaining, 212.046875 MB of memory in use. ENERGY: 8607000 657.5261 1924.3733 1843.4970 108.7507 -213026.4645 18154.0215 0.0000 0.0000 34561.2460 -155777.0500 299.1994 -190338.2960 -155673.1272 298.6736 25.3738 58.0184 560716.2413 -1.0941 -1.1147 PRESSURE: 8608000 146.429 170.33 -146.547 170.331 92.7346 -311.8 -146.547 -311.799 -177.433 GPRESSURE: 8608000 134.332 141.43 -131.738 195.148 123.023 -284.467 -154.286 -317.503 -105.132 PRESSAVG: 8608000 24.2346 -20.6385 0.785115 -20.6385 15.3247 -5.80526 0.785104 -5.80526 -38.0929 GPRESSAVG: 8608000 24.2008 -20.8444 0.787153 -20.6419 15.1872 -5.91685 0.683928 -5.60156 -38.2701 TIMING: 8608000 CPU: 22638.2, 0.00257507/step Wall: 22638.2, 0.00257507/step, 0.995694 hours remaining, 212.046875 MB of memory in use. ENERGY: 8608000 639.0493 1902.3888 1846.5025 106.1001 -212914.6815 18183.5360 0.0000 0.0000 34439.5105 -155797.5941 298.1455 -190237.1047 -155710.2243 299.3600 20.5771 50.7409 561480.1976 0.4888 0.3726 LDB: ============= START OF LOAD BALANCING ============== 22642.2 LDB: ============== END OF LOAD BALANCING =============== 22642.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22642.2 LDB: ============= START OF LOAD BALANCING ============== 22642.5 LDB: Largest compute 5796 load 0.021638 is 18.1% of average load 0.119807 LDB: Average compute 0.001356 is 1.1% of average load 0.119807 LDB: TIME 22642.5 LOAD: AVG 0.119807 MAX 0.171122 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.148 MB LDB: TIME 22642.5 LOAD: AVG 0.119807 MAX 0.171122 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: TIME 22642.5 LOAD: AVG 0.119807 MAX 0.171122 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22642.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22642.5 PRESSURE: 8609000 -68.705 18.8113 168.836 18.8119 297.492 164.764 168.837 164.764 189.478 GPRESSURE: 8609000 -16.0423 -10.7408 72.7737 72.4027 313.526 165.12 213.309 144.648 210.089 PRESSAVG: 8609000 10.7787 14.4504 -10.0563 14.4504 -24.2666 -11.2428 -10.0563 -11.2428 6.18864 GPRESSAVG: 8609000 10.7265 14.3778 -10.2582 14.6357 -24.413 -10.9879 -9.96173 -11.4581 6.33482 TIMING: 8609000 CPU: 22640.8, 0.00257571/step Wall: 22640.8, 0.00257571/step, 0.995226 hours remaining, 209.386719 MB of memory in use. ENERGY: 8609000 624.0731 1889.5242 1845.0422 98.4701 -213060.9988 18282.0757 0.0000 0.0000 34524.8964 -155796.9170 298.8847 -190321.8134 -155702.1157 299.2607 139.4216 169.1909 560330.5056 -2.4331 -2.4506 PRESSURE: 8610000 -1.21898 69.0801 49.4031 69.0819 106.365 -38.4547 49.4028 -38.4537 97.4116 GPRESSURE: 8610000 82.2058 98.3465 26.9825 21.3256 166.955 -87.2415 85.6042 -12.0354 52.7173 PRESSAVG: 8610000 10.677 7.51601 8.66875 7.516 -30.2355 17.897 8.66877 17.897 15.3877 GPRESSAVG: 8610000 10.6624 7.86205 8.97071 7.28461 -29.9578 17.4158 8.39089 17.989 15.2552 TIMING: 8610000 CPU: 22643.3, 0.00256223/step Wall: 22643.3, 0.00256223/step, 0.989305 hours remaining, 209.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8610000 624.3131 1894.3751 1845.5237 111.5393 -213085.9790 18193.2695 0.0000 0.0000 34557.8893 -155859.0690 299.1703 -190416.9583 -155768.2125 298.8845 67.5193 100.6261 560791.9948 -1.3903 -1.3467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8610000 WRITING COORDINATES TO RESTART FILE AT STEP 8610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8611000 -161.105 -151.992 105.354 -151.994 -87.1392 -138.406 105.354 -138.407 -256.005 GPRESSURE: 8611000 -174.927 -35.7458 93.6719 -201.467 -37.5682 -104.908 106.463 -91.6486 -186.374 PRESSAVG: 8611000 -30.25 4.00088 5.49355 4.00087 0.611548 27.6502 5.49357 27.6502 45.6165 GPRESSAVG: 8611000 -30.4871 3.8719 4.96589 4.52092 0.513217 28.0337 5.81869 27.5061 45.8456 TIMING: 8611000 CPU: 22645.9, 0.00258011/step Wall: 22645.9, 0.00258011/step, 0.995492 hours remaining, 209.386719 MB of memory in use. ENERGY: 8611000 627.2720 1897.2635 1841.3226 115.0007 -212605.6369 17895.0058 0.0000 0.0000 34459.4550 -155770.3173 298.3181 -190229.7723 -155681.8657 298.4977 -168.0831 -132.9562 562613.3333 5.3260 5.2906 PRESSURE: 8612000 -3.74258 62.8183 -36.5414 62.818 64.2306 211.585 -36.5406 211.584 75.9575 GPRESSURE: 8612000 61.1119 101.073 -67.7713 -21.784 133.221 187.832 98.2185 210.778 41.6644 PRESSAVG: 8612000 13.3295 7.40071 9.62598 7.40068 -27.8517 43.5626 9.62599 43.5625 24.6839 GPRESSAVG: 8612000 13.8382 7.28413 9.7162 7.51933 -27.7421 43.547 9.73545 43.209 24.3254 TIMING: 8612000 CPU: 22648.5, 0.00256272/step Wall: 22648.5, 0.00256272/step, 0.98807 hours remaining, 209.386719 MB of memory in use. ENERGY: 8612000 675.6731 1850.4957 1815.5695 102.0704 -212825.0609 18130.3524 0.0000 0.0000 34445.4256 -155805.4743 298.1967 -190250.8999 -155715.1603 298.8604 45.4819 78.6659 560620.8242 3.3873 3.4738 LDB: ============= START OF LOAD BALANCING ============== 22652.5 LDB: ============== END OF LOAD BALANCING =============== 22652.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22652.5 LDB: ============= START OF LOAD BALANCING ============== 22652.8 LDB: Largest compute 5796 load 0.021679 is 18.1% of average load 0.119867 LDB: Average compute 0.001347 is 1.1% of average load 0.119867 LDB: TIME 22652.8 LOAD: AVG 0.119867 MAX 0.170028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 22652.8 LOAD: AVG 0.119867 MAX 0.170028 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 22652.8 LOAD: AVG 0.119867 MAX 0.170028 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22652.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22652.8 PRESSURE: 8613000 30.6345 118.731 -76.4446 118.732 -56.0028 38.2246 -76.444 38.2237 -173.331 GPRESSURE: 8613000 30.6675 192.568 -58.8887 70.0658 38.3258 84.7679 8.64444 39.3288 -162.604 PRESSAVG: 8613000 34.7314 4.6687 -31.4723 4.66868 -0.0487703 -12.3737 -31.4723 -12.3737 -35.6223 GPRESSAVG: 8613000 34.3335 4.76832 -31.0856 4.58939 -0.113599 -12.3723 -31.7175 -12.3967 -35.4325 TIMING: 8613000 CPU: 22651.1, 0.00258155/step Wall: 22651.1, 0.00258155/step, 0.994612 hours remaining, 209.351562 MB of memory in use. ENERGY: 8613000 675.3344 1853.3040 1821.5049 105.7260 -212990.7337 18347.7918 0.0000 0.0000 34633.8122 -155553.2604 299.8276 -190187.0727 -155461.3620 299.7389 -66.2332 -31.2037 563702.5259 -0.3132 -0.4042 PRESSURE: 8614000 56.0244 47.8038 63.9694 47.804 -214.907 -214.974 63.9704 -214.974 12.9357 GPRESSURE: 8614000 74.2705 74.0887 245.212 53.9974 -173.916 -255.955 19.6319 -138.522 47.8697 PRESSAVG: 8614000 24.5826 6.83552 -11.1909 6.83552 -19.5257 18.4374 -11.1909 18.4375 -22.7776 GPRESSAVG: 8614000 24.5572 6.62009 -11.2627 6.85211 -19.4294 18.4619 -11.3062 18.2965 -22.6802 TIMING: 8614000 CPU: 22653.6, 0.00257497/step Wall: 22653.6, 0.00257497/step, 0.991362 hours remaining, 209.351562 MB of memory in use. ENERGY: 8614000 648.6362 1927.0593 1826.8379 116.8499 -212404.7708 17959.5576 0.0000 0.0000 34449.5749 -155476.2550 298.2326 -189925.8299 -155385.1820 299.0999 -48.6490 -17.2585 563034.5030 -5.9069 -5.8508 PRESSURE: 8615000 73.9946 -59.8871 -83.0453 -59.8879 251.926 13.2915 -83.0452 13.2928 -162.128 GPRESSURE: 8615000 100.71 -98.3373 -119.119 -15.4835 316.821 -1.85378 -85.9001 48.3647 -169.822 PRESSAVG: 8615000 8.49826 15.5439 21.9168 15.5439 15.104 -2.7823 21.9168 -2.78233 -34.8083 GPRESSAVG: 8615000 8.3108 16.2788 21.5638 15.0101 15.3076 -3.06485 21.7921 -2.45386 -34.8801 TIMING: 8615000 CPU: 22656.2, 0.00257748/step Wall: 22656.2, 0.00257748/step, 0.991614 hours remaining, 209.351562 MB of memory in use. ENERGY: 8615000 624.0026 1946.4704 1825.9233 105.9348 -213125.1008 18308.9256 0.0000 0.0000 34622.5346 -155691.3094 299.7299 -190313.8441 -155597.6310 299.0735 54.5977 82.5698 562444.6489 -3.7353 -3.7539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8615000 WRITING COORDINATES TO RESTART FILE AT STEP 8615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8616000 -97.9262 114.033 32.8418 114.032 -311.456 148.82 32.8413 148.819 49.5386 GPRESSURE: 8616000 -55.952 63.7188 8.75838 3.30423 -243.535 155.899 108.006 42.621 41.7083 PRESSAVG: 8616000 -20.2083 -6.81878 -11.5115 -6.81875 13.3817 8.71475 -11.5115 8.71478 10.1141 GPRESSAVG: 8616000 -20.1035 -7.1425 -11.6579 -6.55862 13.2565 9.0639 -11.3206 8.12658 9.92315 TIMING: 8616000 CPU: 22658.8, 0.00257845/step Wall: 22658.8, 0.00257845/step, 0.991271 hours remaining, 209.351562 MB of memory in use. ENERGY: 8616000 617.7986 1892.2552 1827.7841 113.3959 -212256.3030 17870.1359 0.0000 0.0000 34575.2672 -155359.6660 299.3207 -189934.9333 -155257.0825 299.5597 -119.9480 -85.9261 563129.7558 1.0958 1.0254 LDB: ============= START OF LOAD BALANCING ============== 22662.8 LDB: ============== END OF LOAD BALANCING =============== 22662.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22662.8 LDB: ============= START OF LOAD BALANCING ============== 22663.1 LDB: Largest compute 5796 load 0.022408 is 18.7% of average load 0.119794 LDB: Average compute 0.001351 is 1.1% of average load 0.119794 LDB: TIME 22663.1 LOAD: AVG 0.119794 MAX 0.166348 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 22663.1 LOAD: AVG 0.119794 MAX 0.166348 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 22663.1 LOAD: AVG 0.119794 MAX 0.166348 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22663.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22663.1 PRESSURE: 8617000 231.834 116.833 -40.6427 116.834 -101.692 -19.4448 -40.643 -19.4443 95.0512 GPRESSURE: 8617000 242.576 91.2618 -46.4707 101.966 -41.3259 -16.1302 -71.4814 -1.61914 125.955 PRESSAVG: 8617000 -27.5437 -5.33927 -2.83918 -5.33922 13.4414 3.18866 -2.83918 3.18865 30.9218 GPRESSAVG: 8617000 -27.4628 -5.57365 -2.17081 -5.34301 13.3623 3.35784 -3.41211 3.39169 30.7738 TIMING: 8617000 CPU: 22661.4, 0.00257608/step Wall: 22661.4, 0.00257608/step, 0.989645 hours remaining, 211.914062 MB of memory in use. ENERGY: 8617000 610.5850 1842.6293 1853.6435 107.4577 -212923.8588 18224.7162 0.0000 0.0000 34700.8195 -155584.0078 300.4077 -190284.8272 -155486.1819 300.0961 75.0643 109.0682 561883.5619 5.6065 5.5577 PRESSURE: 8618000 -230.312 -54.5583 -149.22 -54.559 -140.978 -150.851 -149.22 -150.85 66.7312 GPRESSURE: 8618000 -232.835 -46.4545 -129.152 10.6653 -121.378 -157.085 -166.859 -157.574 134.003 PRESSAVG: 8618000 5.39344 -0.882798 -27.9569 -0.882841 11.5738 -8.91126 -27.9569 -8.91121 -7.43801 GPRESSAVG: 8618000 5.41336 -1.11484 -28.642 -0.733536 11.6015 -8.83806 -27.6595 -9.06597 -7.38163 TIMING: 8618000 CPU: 22663.9, 0.00256138/step Wall: 22663.9, 0.00256138/step, 0.983286 hours remaining, 212.117188 MB of memory in use. ENERGY: 8618000 647.3107 1901.2305 1854.8397 104.3590 -212240.0034 17896.5447 0.0000 0.0000 34654.3578 -155181.3610 300.0054 -189835.7188 -155087.2085 300.3792 -101.5196 -73.4030 563892.0923 3.1764 3.2111 PRESSURE: 8619000 -32.8039 -0.0447285 -100.898 -0.0458504 -210.422 0.801629 -100.898 0.800579 112.249 GPRESSURE: 8619000 -49.5381 12.2694 -94.3193 -27.144 -126.766 9.64569 -91.712 -64.3788 150.556 PRESSAVG: 8619000 -36.8712 3.64641 -14.4585 3.64642 10.8913 -4.44717 -14.4585 -4.44718 33.2923 GPRESSAVG: 8619000 -36.6516 4.2272 -14.3434 3.38108 10.4833 -4.60822 -14.3559 -4.0815 33.5656 TIMING: 8619000 CPU: 22666.5, 0.00256414/step Wall: 22666.5, 0.00256414/step, 0.983633 hours remaining, 212.117188 MB of memory in use. ENERGY: 8619000 649.1165 1863.6463 1819.0541 104.1780 -212346.4165 18042.6010 0.0000 0.0000 34554.8850 -155312.9356 299.1443 -189867.8206 -155219.5268 300.4945 -43.6589 -8.5828 562618.8782 2.4375 2.4658 PRESSURE: 8620000 -59.5203 -16.0828 131.27 -16.0831 -47.6765 191.292 131.271 191.293 -83.7731 GPRESSURE: 8620000 -90.3236 -30.3882 81.5987 56.1036 18.6602 191.781 157.085 186.01 -21.8518 PRESSAVG: 8620000 23.6194 -9.58988 3.33437 -9.58994 -34.5044 12.8422 3.33436 12.8421 6.95876 GPRESSAVG: 8620000 23.1033 -9.77957 3.50592 -9.14505 -34.0234 12.9283 3.04809 12.4247 6.91575 TIMING: 8620000 CPU: 22669.1, 0.00256678/step Wall: 22669.1, 0.00256678/step, 0.983933 hours remaining, 212.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8620000 623.6683 1916.5200 1836.0004 113.8692 -212421.0386 17937.7698 0.0000 0.0000 34659.2208 -155333.9902 300.0475 -189993.2109 -155246.1605 299.9474 -63.6566 -31.1717 564362.8596 -1.3087 -1.3348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8620000 WRITING COORDINATES TO RESTART FILE AT STEP 8620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22673.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22673.1 LDB: =============== DONE WITH MIGRATION ================ 22673.2 LDB: ============= START OF LOAD BALANCING ============== 22673.4 LDB: Largest compute 5796 load 0.022324 is 18.6% of average load 0.119812 LDB: Average compute 0.001353 is 1.1% of average load 0.119812 LDB: TIME 22673.4 LOAD: AVG 0.119812 MAX 0.169012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.656 MB LDB: TIME 22673.4 LOAD: AVG 0.119812 MAX 0.169012 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.656 MB LDB: TIME 22673.4 LOAD: AVG 0.119812 MAX 0.169012 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.656 MB LDB: ============== END OF LOAD BALANCING =============== 22673.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22673.4 PRESSURE: 8621000 -166.582 31.062 -61.4085 31.0624 -77.7575 -31.0209 -61.4091 -31.0198 92.442 GPRESSURE: 8621000 -108.203 25.9467 -81.6739 98.2146 -44.9279 -30.1409 -3.65342 13.8076 107.849 PRESSAVG: 8621000 5.68107 19.5903 5.61519 19.5904 -17.2556 43.6868 5.61517 43.6868 15.3319 GPRESSAVG: 8621000 5.81937 19.6374 5.66574 19.4046 -17.3134 43.4663 5.97328 44.1058 15.0371 TIMING: 8621000 CPU: 22671.7, 0.00264272/step Wall: 22671.7, 0.00264272/step, 1.01231 hours remaining, 210.613281 MB of memory in use. ENERGY: 8621000 636.8983 1843.0789 1832.1986 114.0659 -212241.7337 17903.7109 0.0000 0.0000 34808.8859 -155102.8952 301.3432 -189911.7811 -155001.3945 299.9129 -50.6325 -15.0940 561458.0995 1.2525 1.1810 PRESSURE: 8622000 62.658 -124.641 -2.41704 -124.642 247.727 -71.997 -2.41799 -71.9971 266.947 GPRESSURE: 8622000 63.9744 -105.818 -4.90641 -106.024 300.027 -215.543 48.7893 -41.7003 321.851 PRESSAVG: 8622000 16.3863 8.38902 -32.0751 8.38903 -19.7201 4.5905 -32.0751 4.59048 4.74178 GPRESSAVG: 8622000 16.6591 7.83603 -32.0148 9.04649 -19.8702 4.49232 -32.47 4.14564 4.92966 TIMING: 8622000 CPU: 22674.3, 0.00256553/step Wall: 22674.3, 0.00256553/step, 0.982027 hours remaining, 210.613281 MB of memory in use. ENERGY: 8622000 625.9325 1900.7993 1851.8467 109.7276 -213060.6009 18349.5222 0.0000 0.0000 34782.0820 -155440.6905 301.1112 -190222.7725 -155348.7648 300.6199 192.4441 228.6175 561951.9887 0.4693 0.5729 PRESSURE: 8623000 0.554892 2.21698 36.6889 2.21741 -126.619 -74.8327 36.6895 -74.8335 249.217 GPRESSURE: 8623000 0.984334 -56.4215 49.6851 92.9603 -45.825 -55.7606 9.91099 -70.1717 258.008 PRESSAVG: 8623000 -28.7879 -15.1671 7.24598 -15.1671 19.8868 -15.518 7.24597 -15.518 -5.95059 GPRESSAVG: 8623000 -29.0043 -15.4562 7.10188 -14.8464 20.0582 -15.4436 7.07365 -15.4915 -5.89706 TIMING: 8623000 CPU: 22676.8, 0.00256616/step Wall: 22676.8, 0.00256616/step, 0.981558 hours remaining, 210.613281 MB of memory in use. ENERGY: 8623000 623.4870 1914.9524 1874.0872 103.4737 -213116.7742 18322.3166 0.0000 0.0000 34603.1649 -155675.2925 299.5623 -190278.4574 -155577.9799 299.8633 41.0508 71.0557 562480.1779 -4.9506 -4.9477 PRESSURE: 8624000 -79.9933 119.845 -6.49806 119.844 86.0897 88.9629 -6.49783 88.9609 -199.344 GPRESSURE: 8624000 -44.2614 109.996 57.3809 115.964 88.4908 127.227 28.5278 30.8569 -138.108 PRESSAVG: 8624000 8.81166 -15.5468 5.27776 -15.5468 -0.982652 -4.99919 5.27778 -4.99916 -18.4846 GPRESSAVG: 8624000 8.93644 -15.0096 5.13623 -16.3212 -0.955371 -4.66087 5.29954 -5.11784 -18.5878 TIMING: 8624000 CPU: 22679.4, 0.00257978/step Wall: 22679.4, 0.00257978/step, 0.98605 hours remaining, 210.613281 MB of memory in use. ENERGY: 8624000 648.3023 1907.0714 1841.9209 111.3475 -212739.3525 18043.8691 0.0000 0.0000 34692.8236 -155494.0178 300.3384 -190186.8414 -155398.1487 299.0626 -64.4157 -31.2928 563425.7673 -3.5519 -3.5356 LDB: ============= START OF LOAD BALANCING ============== 22683.4 LDB: ============== END OF LOAD BALANCING =============== 22683.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22683.4 LDB: ============= START OF LOAD BALANCING ============== 22683.7 LDB: Largest compute 5796 load 0.022085 is 18.4% of average load 0.119877 LDB: Average compute 0.001353 is 1.1% of average load 0.119877 LDB: TIME 22683.7 LOAD: AVG 0.119877 MAX 0.166893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 22683.7 LOAD: AVG 0.119877 MAX 0.166893 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 22683.7 LOAD: AVG 0.119877 MAX 0.166893 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22683.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22683.7 PRESSURE: 8625000 -91.435 -124.052 -57.1433 -124.052 101.481 -42.5432 -57.1426 -42.5433 -12.7329 GPRESSURE: 8625000 -106.116 -231.549 3.61067 36.7398 160.772 -87.2723 -111.462 -25.6033 42.0675 PRESSAVG: 8625000 -8.25224 -1.76592 -27.5231 -1.76594 3.83023 -17.7975 -27.5232 -17.7975 12.9761 GPRESSAVG: 8625000 -8.49355 -2.06041 -27.2775 -1.63105 3.88312 -17.9954 -27.8733 -17.9591 13.2549 TIMING: 8625000 CPU: 22682, 0.00258389/step Wall: 22682, 0.00258389/step, 0.986901 hours remaining, 209.863281 MB of memory in use. ENERGY: 8625000 617.9556 1888.3817 1814.5694 100.2935 -213014.1214 18229.1735 0.0000 0.0000 34608.9470 -155754.8006 299.6123 -190363.7476 -155661.4204 299.4877 -0.8956 32.2412 562799.2912 2.8514 2.8815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8625000 WRITING COORDINATES TO RESTART FILE AT STEP 8625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8626000 -540.725 -69.0667 220.439 -69.066 -118.196 -164.257 220.438 -164.257 -19.0941 GPRESSURE: 8626000 -493.186 -61.3214 275.168 -89.5335 -51.7267 -95.0376 101.474 -152.123 -40.9817 PRESSAVG: 8626000 11.4496 4.95652 20.5363 4.95653 24.2794 -22.3679 20.5363 -22.3679 -15.0796 GPRESSAVG: 8626000 11.5083 5.446 20.6132 4.78519 24.3875 -22.3337 20.8 -22.3711 -15.2915 TIMING: 8626000 CPU: 22684.6, 0.00261533/step Wall: 22684.6, 0.00261533/step, 0.998185 hours remaining, 209.988281 MB of memory in use. ENERGY: 8626000 659.8435 1895.9279 1833.2355 112.3887 -212672.3365 17763.8673 0.0000 0.0000 34597.9729 -155809.1006 299.5173 -190407.0735 -155711.0204 299.2175 -226.0051 -195.2982 561124.6076 6.8831 6.8681 PRESSURE: 8627000 75.3168 116.49 16.3829 116.489 -21.91 -18.1158 16.381 -18.1172 -51.4988 GPRESSURE: 8627000 101.137 129.129 -30.9283 54.8569 -10.6 -51.5728 32.9101 11.0414 8.83976 PRESSAVG: 8627000 -6.44276 16.1094 2.6939 16.1094 -9.60369 -37.0949 2.69393 -37.0949 17.3275 GPRESSAVG: 8627000 -6.24247 15.9227 2.9906 16.439 -9.57243 -37.0465 2.71964 -37.1773 17.1737 TIMING: 8627000 CPU: 22687.2, 0.0025762/step Wall: 22687.2, 0.0025762/step, 0.982533 hours remaining, 209.988281 MB of memory in use. ENERGY: 8627000 607.1323 1937.2757 1824.5354 101.6511 -213105.2761 18291.6779 0.0000 0.0000 34601.1602 -155741.8436 299.5449 -190343.0037 -155646.5224 299.2300 0.6360 33.1257 562477.9165 0.4270 0.4529 PRESSURE: 8628000 64.8209 95.9864 84.6202 95.9859 22.1454 53.69 84.621 53.6912 49.3807 GPRESSURE: 8628000 107.132 166.826 156.491 32.943 40.423 -11.985 14.1788 49.1278 100.656 PRESSAVG: 8628000 -19.9861 5.3094 13.0838 5.30938 22.0737 4.55984 13.0839 4.5598 5.23729 GPRESSAVG: 8628000 -19.7662 5.43475 12.7385 5.09075 22.1093 4.26506 13.191 4.85461 5.37242 TIMING: 8628000 CPU: 22689.8, 0.0025775/step Wall: 22689.8, 0.0025775/step, 0.982315 hours remaining, 209.988281 MB of memory in use. ENERGY: 8628000 621.8833 1963.1775 1802.5626 108.6024 -212597.9682 18206.1054 0.0000 0.0000 34597.7467 -155297.8903 299.5154 -189895.6369 -155209.4871 299.7155 45.4490 82.7370 562799.1407 2.4416 2.5719 LDB: ============= START OF LOAD BALANCING ============== 22693.8 LDB: ============== END OF LOAD BALANCING =============== 22693.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22693.8 LDB: ============= START OF LOAD BALANCING ============== 22694.1 LDB: Largest compute 5796 load 0.024271 is 20.3% of average load 0.119780 LDB: Average compute 0.001359 is 1.1% of average load 0.119780 LDB: TIME 22694.1 LOAD: AVG 0.11978 MAX 0.1673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.887 MB LDB: TIME 22694.1 LOAD: AVG 0.11978 MAX 0.1673 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: TIME 22694.1 LOAD: AVG 0.11978 MAX 0.1673 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22694.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22694.1 PRESSURE: 8629000 124.704 -27.6414 -187.922 -27.6415 -279.957 15.8526 -187.921 15.8525 -105.377 GPRESSURE: 8629000 147.73 -29.6308 -47.5102 -24.8693 -202.947 -91.2235 -236.977 90.32 -106.417 PRESSAVG: 8629000 2.42714 -9.91338 25.6916 -9.91333 -3.4492 14.2937 25.6916 14.2937 6.81895 GPRESSAVG: 8629000 2.46857 -10.4722 26.2147 -9.63868 -3.47172 13.932 25.461 14.5464 6.88358 TIMING: 8629000 CPU: 22692.4, 0.00259108/step Wall: 22692.4, 0.00259108/step, 0.986768 hours remaining, 209.660156 MB of memory in use. ENERGY: 8629000 648.4567 1907.1889 1856.8359 111.8642 -212433.4844 17873.5979 0.0000 0.0000 34545.4768 -155490.0641 299.0628 -190035.5409 -155388.6654 300.7868 -86.8767 -53.8783 561766.2526 1.9323 1.9601 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8630000 WRITING COORDINATES TO RESTART FILE AT STEP 8630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8630000 -250.953 -56.1148 -23.6937 -56.1144 3.31418 -6.90501 -23.6933 -6.90483 19.5289 GPRESSURE: 8630000 -204.952 -55.5434 43.2597 -129.115 16.9922 -57.9788 -44.7451 -11.4895 58.3679 PRESSAVG: 8630000 -33.0701 -18.378 -36.0247 -18.378 23.8857 2.01208 -36.0247 2.0121 -1.93655 GPRESSAVG: 8630000 -33.0511 -18.1837 -36.448 -18.6909 24.1136 2.33277 -36.1961 1.66763 -1.98247 TIMING: 8630000 CPU: 22695, 0.00259363/step Wall: 22695, 0.00259363/step, 0.987021 hours remaining, 209.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8630000 652.4665 1904.8934 1829.1797 115.4446 -213031.6441 18226.4519 0.0000 0.0000 34608.9510 -155694.2569 299.6123 -190303.2079 -155610.5724 299.3980 -76.0367 -43.1973 562800.3745 -3.7070 -3.6400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8630000 PRESSURE: 8631000 -46.2037 1.58607 63.3793 1.58701 -153.855 -28.9739 63.3796 -28.9747 28.0044 GPRESSURE: 8631000 -40.0552 30.8074 43.9483 40.8244 -94.7979 27.7593 88.4445 -49.0213 51.1722 PRESSAVG: 8631000 15.5862 30.218 -25.3211 30.218 8.06149 -9.69739 -25.3211 -9.69739 -24.459 GPRESSAVG: 8631000 15.6811 30.0261 -25.1496 30.3353 7.86954 -9.09934 -25.1116 -10.2224 -24.5027 TIMING: 8631000 CPU: 22697.5, 0.00257978/step Wall: 22697.5, 0.00257978/step, 0.981031 hours remaining, 209.660156 MB of memory in use. ENERGY: 8631000 615.8188 1887.5272 1817.9589 107.3917 -212504.6777 17884.6555 0.0000 0.0000 34564.9589 -155626.3668 299.2315 -190191.3257 -155529.6763 299.3433 -57.3514 -27.8937 561814.2189 -0.2704 -0.3173 PRESSURE: 8632000 -183.282 -31.0161 -101.556 -31.0161 -61.3741 71.013 -101.556 71.0127 -61.5407 GPRESSURE: 8632000 -103.518 6.58764 -109.482 -45.8751 -61.668 65.7915 -110.403 80.31 -49.9504 PRESSAVG: 8632000 -31.4379 -20.6861 -14.0408 -20.6861 35.1482 -21.2477 -14.0408 -21.2477 -1.6417 GPRESSAVG: 8632000 -31.1342 -20.3784 -14.3366 -20.778 35.1674 -21.3581 -13.8211 -20.968 -1.86234 TIMING: 8632000 CPU: 22700.1, 0.00257401/step Wall: 22700.1, 0.00257401/step, 0.978124 hours remaining, 209.660156 MB of memory in use. ENERGY: 8632000 646.8123 1910.8936 1842.0470 108.7471 -212647.5803 17913.4311 0.0000 0.0000 34566.3512 -155659.2980 299.2436 -190225.6492 -155567.3257 299.3503 -102.0657 -71.7121 561739.9194 0.6895 0.7236 LDB: ============= START OF LOAD BALANCING ============== 22704.1 LDB: ============== END OF LOAD BALANCING =============== 22704.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22704.1 LDB: ============= START OF LOAD BALANCING ============== 22704.4 LDB: Largest compute 5796 load 0.023224 is 19.4% of average load 0.119891 LDB: Average compute 0.001361 is 1.1% of average load 0.119891 LDB: TIME 22704.4 LOAD: AVG 0.119891 MAX 0.167638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.078 MB LDB: TIME 22704.4 LOAD: AVG 0.119891 MAX 0.167638 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: TIME 22704.4 LOAD: AVG 0.119891 MAX 0.167638 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22704.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22704.4 PRESSURE: 8633000 -88.8769 7.88325 -134.784 7.88198 -402.167 -18.3162 -134.783 -18.3148 -123.017 GPRESSURE: 8633000 -28.195 -44.8921 -65.2664 64.8991 -320.147 -47.7427 -124.305 -72.8084 -160.475 PRESSAVG: 8633000 37.2268 -8.67859 27.3365 -8.67856 -19.5147 0.0200166 27.3365 0.0200242 -9.56461 GPRESSAVG: 8633000 37.1493 -8.54763 27.2444 -8.71379 -19.3729 -0.791633 27.134 0.575471 -9.64686 TIMING: 8633000 CPU: 22702.7, 0.00258728/step Wall: 22702.7, 0.00258728/step, 0.982446 hours remaining, 211.843750 MB of memory in use. ENERGY: 8633000 657.6179 1890.9353 1813.2076 106.7115 -212257.0559 17665.2196 0.0000 0.0000 34855.9001 -155267.4638 301.7502 -190123.3639 -155170.7906 300.2768 -204.6871 -169.6055 562039.3468 2.7158 2.7098 PRESSURE: 8634000 7.29318 15.4417 61.6629 15.442 389.572 -127.844 61.6642 -127.844 85.9341 GPRESSURE: 8634000 130.4 73.2024 141.877 36.3178 416.852 -228.482 -68.6255 -98.8264 36.0377 PRESSAVG: 8634000 15.271 21.2255 -6.25875 21.2255 -2.44097 12.6997 -6.25873 12.6996 -12.3413 GPRESSAVG: 8634000 15.4769 21.3067 -6.45734 21.0859 -2.65959 12.6388 -6.15644 12.3017 -12.1942 TIMING: 8634000 CPU: 22705.3, 0.00256757/step Wall: 22705.3, 0.00256757/step, 0.97425 hours remaining, 212.046875 MB of memory in use. ENERGY: 8634000 626.6159 1845.3330 1817.1215 112.4088 -212338.4171 18132.6844 0.0000 0.0000 34669.8962 -155134.3573 300.1400 -189804.2535 -155042.7680 301.1024 160.9332 194.4299 561796.6713 0.1629 0.2077 PRESSURE: 8635000 -131.308 -156.093 -26.8331 -156.093 -311.595 -79.6224 -26.8315 -79.6223 115.382 GPRESSURE: 8635000 -130.416 -163.663 -35.2199 -166.834 -211.905 -149.425 -71.9923 -97.7247 103.939 PRESSAVG: 8635000 -20.4143 34.7729 26.6777 34.7729 -8.72844 -1.29038 26.6777 -1.29037 8.10073 GPRESSAVG: 8635000 -20.4794 34.8463 27.4396 34.85 -8.56303 -1.15749 26.2235 -1.22158 7.92645 TIMING: 8635000 CPU: 22707.8, 0.00256713/step Wall: 22707.8, 0.00256713/step, 0.97337 hours remaining, 212.046875 MB of memory in use. ENERGY: 8635000 624.1933 1909.3809 1830.5246 111.4397 -212509.8157 17761.4898 0.0000 0.0000 34622.7569 -155650.0306 299.7319 -190272.7875 -155546.6004 299.6608 -109.1734 -79.4606 562466.3863 -7.0140 -7.0387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8635000 WRITING COORDINATES TO RESTART FILE AT STEP 8635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8636000 -88.0161 -140.87 -121.034 -140.869 85.6083 59.8646 -121.035 59.8644 -264.617 GPRESSURE: 8636000 -75.1511 -134.212 -114.687 -134.588 124.309 74.2728 -187.383 35.7369 -210.754 PRESSAVG: 8636000 2.33583 -3.2462 16.2007 -3.24619 6.49413 11.2287 16.2006 11.2287 -17.4479 GPRESSAVG: 8636000 2.25644 -3.56552 15.95 -2.90909 6.55039 11.6412 16.2329 11.1566 -17.3776 TIMING: 8636000 CPU: 22710.5, 0.00263339/step Wall: 22710.5, 0.00263339/step, 0.997761 hours remaining, 212.046875 MB of memory in use. ENERGY: 8636000 629.9772 1912.4580 1810.1377 98.7452 -212634.3568 18064.8493 0.0000 0.0000 34724.7185 -155393.4709 300.6146 -190118.1893 -155295.3404 299.2942 -89.0081 -53.8652 564594.5933 -2.8726 -2.8569 LDB: ============= START OF LOAD BALANCING ============== 22714.5 LDB: ============== END OF LOAD BALANCING =============== 22714.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22714.5 LDB: ============= START OF LOAD BALANCING ============== 22714.8 LDB: Largest compute 5796 load 0.023876 is 19.9% of average load 0.119802 LDB: Average compute 0.001357 is 1.1% of average load 0.119802 LDB: TIME 22714.8 LOAD: AVG 0.119802 MAX 0.170728 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.148 MB LDB: TIME 22714.8 LOAD: AVG 0.119802 MAX 0.170728 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 22714.8 LOAD: AVG 0.119802 MAX 0.170728 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22714.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22714.8 PRESSURE: 8637000 -106.386 21.2215 -23.5114 21.221 -125.375 -119.663 -23.5106 -119.663 -52.0225 GPRESSURE: 8637000 -139.06 8.11338 -26.1587 -18.1296 -41.3223 -116.514 -61.3936 -33.0071 -15.1527 PRESSAVG: 8637000 -6.7856 -18.1368 -0.0892578 -18.1368 16.3326 25.3492 -0.0892721 25.3492 4.64813 GPRESSAVG: 8637000 -6.65537 -18.3238 -0.209252 -17.9176 16.0756 25.0852 -0.268032 25.3808 4.51079 TIMING: 8637000 CPU: 22713.1, 0.00259078/step Wall: 22713.1, 0.00259078/step, 0.980899 hours remaining, 211.535156 MB of memory in use. ENERGY: 8637000 641.0608 1910.1657 1814.6903 115.7991 -212796.5401 18133.7556 0.0000 0.0000 34568.1953 -155612.8733 299.2595 -190181.0686 -155520.6808 299.7149 -94.5945 -65.1783 563581.3189 4.7317 4.6437 PRESSURE: 8638000 -169.326 77.2026 -7.31288 77.202 -208.767 18.8839 -7.31261 18.8836 -229.063 GPRESSURE: 8638000 -171.734 45.0686 -18.8305 123.657 -134.548 12.2445 53.0861 96.2679 -192.549 PRESSAVG: 8638000 14.8095 12.7832 -24.4456 12.7832 0.0178958 -19.3721 -24.4456 -19.3721 -11.6644 GPRESSAVG: 8638000 14.8312 13.0127 -24.491 12.8557 -0.0247984 -18.8153 -24.2277 -19.7262 -11.6443 TIMING: 8638000 CPU: 22715.6, 0.00257726/step Wall: 22715.6, 0.00257725/step, 0.975061 hours remaining, 211.535156 MB of memory in use. ENERGY: 8638000 617.7752 1860.2543 1838.2796 109.2680 -212720.4976 17901.8109 0.0000 0.0000 34643.3305 -155749.7791 299.9100 -190393.1096 -155649.6530 299.5080 -202.3857 -166.2772 561803.1968 1.0543 1.0540 PRESSURE: 8639000 48.3085 86.5159 221.387 86.5163 -89.426 -5.52078 221.387 -5.52024 68.7612 GPRESSURE: 8639000 110.855 85.0391 223.46 59.0974 -61.4299 2.15071 223.074 -75.6503 89.0871 PRESSAVG: 8639000 8.20664 11.9822 24.8791 11.9823 0.820676 30.5151 24.8791 30.5151 8.24114 GPRESSAVG: 8639000 7.98577 12.1228 25.2711 11.8093 0.834311 30.4704 24.8063 30.7375 8.19636 TIMING: 8639000 CPU: 22718.2, 0.00258129/step Wall: 22718.2, 0.00258129/step, 0.97587 hours remaining, 211.535156 MB of memory in use. ENERGY: 8639000 645.8720 1935.7399 1836.3111 103.7980 -212815.6250 18208.9652 0.0000 0.0000 34576.1778 -155508.7610 299.3286 -190084.9388 -155412.5312 299.5003 9.2146 46.1707 563811.8993 5.7562 5.6721 PRESSURE: 8640000 80.8642 -190.106 -29.7669 -190.106 44.5658 58.3101 -29.7678 58.3104 -209.177 GPRESSURE: 8640000 91.8181 -218.482 -7.15328 -212.117 95.619 7.75872 -42.4392 104.386 -171.754 PRESSAVG: 8640000 2.32443 -8.39858 7.54217 -8.39863 -4.99991 12.7675 7.54219 12.7675 13.1276 GPRESSAVG: 8640000 2.40824 -8.56825 7.47184 -8.38803 -5.07016 12.1789 7.54032 12.9455 13.0007 TIMING: 8640000 CPU: 22720.8, 0.00257918/step Wall: 22720.8, 0.00257918/step, 0.974357 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8640000 637.9151 1900.9928 1802.1280 87.7477 -212503.6500 18042.0447 0.0000 0.0000 34608.6746 -155424.1470 299.6100 -190032.8216 -155327.5462 299.6304 -27.9157 5.2277 561821.0520 3.4841 3.4463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8640000 WRITING COORDINATES TO RESTART FILE AT STEP 8640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22724.9 LDB: ============== END OF LOAD BALANCING =============== 22724.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22724.9 LDB: ============= START OF LOAD BALANCING ============== 22725.1 LDB: Largest compute 5796 load 0.024031 is 20.1% of average load 0.119818 LDB: Average compute 0.001361 is 1.1% of average load 0.119818 LDB: TIME 22725.1 LOAD: AVG 0.119818 MAX 0.164768 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.984 MB LDB: TIME 22725.1 LOAD: AVG 0.119818 MAX 0.164768 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.984 MB LDB: TIME 22725.1 LOAD: AVG 0.119818 MAX 0.164768 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22725.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22725.1 PRESSURE: 8641000 -166.003 -16.6904 -55.2193 -16.6888 84.2429 -125.709 -55.2181 -125.709 -167.035 GPRESSURE: 8641000 -183.409 -40.7142 -67.737 -12.9973 109.372 -86.545 -36.3527 -83.9783 -80.8615 PRESSAVG: 8641000 22.0973 -17.9607 3.71769 -17.9607 12.9234 -6.50928 3.71768 -6.50927 -37.219 GPRESSAVG: 8641000 22.1306 -18.2056 3.24754 -17.9314 13.0284 -6.6433 4.25721 -6.13066 -37.4204 TIMING: 8641000 CPU: 22723.4, 0.00261317/step Wall: 22723.4, 0.00261317/step, 0.986473 hours remaining, 209.984375 MB of memory in use. ENERGY: 8641000 678.9098 1904.1012 1804.1597 106.0534 -212565.2902 17958.8671 0.0000 0.0000 34419.7157 -155693.4834 297.9741 -190113.1991 -155604.8341 299.4390 -82.9317 -51.6330 562289.2706 -0.7328 -0.7538 PRESSURE: 8642000 -251.317 -72.81 50.182 -72.8111 -215.342 148.215 50.1827 148.215 -268.586 GPRESSURE: 8642000 -204.717 -82.5685 86.6841 -41.6332 -232.193 177.728 80.7931 116.261 -206.386 PRESSAVG: 8642000 -11.8689 -3.60197 25.6282 -3.60194 -15.2431 17.5594 25.6282 17.5594 1.62547 GPRESSAVG: 8642000 -12.1658 -3.31229 26.1437 -3.94641 -15.2116 18.1448 25.1273 17.0281 2.1164 TIMING: 8642000 CPU: 22726, 0.00257218/step Wall: 22726, 0.00257218/step, 0.970283 hours remaining, 210.019531 MB of memory in use. ENERGY: 8642000 642.6367 1865.0555 1808.7832 100.1626 -212604.7367 17828.0127 0.0000 0.0000 34687.6842 -155672.4019 300.2939 -190360.0861 -155581.9240 298.9398 -245.0816 -214.4319 561692.0648 -8.4955 -8.4203 PRESSURE: 8643000 -64.4298 157.853 33.9622 157.855 -399.893 -35.8042 33.9616 -35.8032 -259.272 GPRESSURE: 8643000 -116.072 172.52 30.3027 30.0146 -356.149 25.2435 -11.0434 -79.2741 -154.138 PRESSAVG: 8643000 -12.6617 10.9356 -3.27328 10.9356 -20.7208 -5.56854 -3.27332 -5.56851 50.5216 GPRESSAVG: 8643000 -12.9659 10.8078 -3.86083 11.3289 -20.4585 -5.94624 -3.09161 -5.67119 50.4955 TIMING: 8643000 CPU: 22728.5, 0.00256771/step Wall: 22728.5, 0.00256771/step, 0.967884 hours remaining, 210.101562 MB of memory in use. ENERGY: 8643000 674.8353 1914.6080 1843.4552 111.6823 -212942.1357 18026.8358 0.0000 0.0000 34617.4803 -155753.2387 299.6862 -190370.7191 -155656.8987 299.5584 -241.1984 -208.7864 563830.1780 5.7130 5.6904 PRESSURE: 8644000 105.717 -142.482 12.6049 -142.482 70.4364 -45.1591 12.6043 -45.1584 112.069 GPRESSURE: 8644000 165.823 -86.2445 -39.0073 -179.282 77.447 19.0822 -22.2801 -70.5967 147.056 PRESSAVG: 8644000 11.3768 -4.00903 -11.4001 -4.00903 -16.2512 14.2721 -11.4002 14.2721 8.49869 GPRESSAVG: 8644000 11.8407 -4.091 -10.9062 -4.6374 -16.3692 14.466 -11.6198 14.0825 8.40535 TIMING: 8644000 CPU: 22731.1, 0.00256431/step Wall: 22731.1, 0.00256431/step, 0.965891 hours remaining, 210.101562 MB of memory in use. ENERGY: 8644000 679.5338 1933.0883 1844.3776 110.6959 -213660.6197 18666.0327 0.0000 0.0000 34485.7755 -155941.1159 298.5460 -190426.8914 -155850.5223 299.1172 96.0740 130.1087 563186.5464 1.2081 1.2923 LDB: ============= START OF LOAD BALANCING ============== 22735.1 LDB: ============== END OF LOAD BALANCING =============== 22735.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22735.1 LDB: ============= START OF LOAD BALANCING ============== 22735.4 LDB: Largest compute 5796 load 0.022673 is 18.9% of average load 0.119912 LDB: Average compute 0.001359 is 1.1% of average load 0.119912 LDB: TIME 22735.4 LOAD: AVG 0.119912 MAX 0.175109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 22735.4 LOAD: AVG 0.119912 MAX 0.175109 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: TIME 22735.4 LOAD: AVG 0.119912 MAX 0.175109 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22735.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22735.4 PRESSURE: 8645000 -139.136 0.658686 -86.5835 0.657166 -143.484 8.81126 -86.5841 8.81173 84.2859 GPRESSURE: 8645000 -107.318 -16.0101 -74.0167 38.4101 -74.3735 2.74066 -174.013 -0.2597 77.7895 PRESSAVG: 8645000 -19.1861 23.6906 -7.18786 23.6906 12.8999 15.989 -7.18785 15.989 6.94349 GPRESSAVG: 8645000 -19.3993 23.5585 -7.15377 23.8696 13.1071 15.838 -7.00445 16.2081 6.83607 TIMING: 8645000 CPU: 22733.7, 0.00258516/step Wall: 22733.7, 0.00258516/step, 0.973024 hours remaining, 209.863281 MB of memory in use. ENERGY: 8645000 631.6852 1936.5514 1833.5610 105.9599 -212804.6958 17956.6054 0.0000 0.0000 34585.7112 -155754.6218 299.4112 -190340.3329 -155657.1372 299.0961 -66.1115 -34.6339 561226.9730 0.2191 0.1813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8645000 WRITING COORDINATES TO RESTART FILE AT STEP 8645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8646000 171.167 54.0364 -22.3689 54.0358 148.555 80.8931 -22.3684 80.8942 153.865 GPRESSURE: 8646000 233.78 25.1994 -49.2125 0.602564 128.68 -8.65671 110.051 48.3991 203.133 PRESSAVG: 8646000 -23.3078 20.8378 -4.47773 20.8378 -13.155 19.1437 -4.47771 19.1437 31.2844 GPRESSAVG: 8646000 -23.23 20.9432 -4.54526 20.4076 -13.2055 19.029 -4.51061 19.5647 31.1698 TIMING: 8646000 CPU: 22736.5, 0.00282217/step Wall: 22736.5, 0.00282217/step, 1.06145 hours remaining, 209.863281 MB of memory in use. ENERGY: 8646000 618.8011 1978.1385 1820.2558 103.6859 -213590.7562 18483.6360 0.0000 0.0000 34727.0517 -155859.1872 300.6348 -190586.2389 -155757.4882 299.0792 157.8621 188.5309 560512.0933 -1.7261 -1.7552 PRESSURE: 8647000 -78.3396 139.813 35.6455 139.814 77.3614 -93.8236 35.6446 -93.8231 255.108 GPRESSURE: 8647000 -22.0475 161.385 36.0175 118.61 137.203 -154.585 -51.3694 -46.9555 224.489 PRESSAVG: 8647000 3.65543 -2.79632 16.0257 -2.79632 -14.0091 7.83957 16.0257 7.83962 4.6054 GPRESSAVG: 8647000 3.76744 -3.20247 15.9501 -2.14032 -14.0406 8.04423 15.6728 7.59004 4.7566 TIMING: 8647000 CPU: 22739.1, 0.00256177/step Wall: 22739.1, 0.00256177/step, 0.962797 hours remaining, 209.863281 MB of memory in use. ENERGY: 8647000 641.0852 1904.9332 1861.7177 109.9711 -213183.3635 18404.7694 0.0000 0.0000 34149.7115 -156111.1753 295.6367 -190260.8868 -156021.6831 298.3481 84.7101 113.2147 562083.0586 -1.9161 -1.8388 PRESSURE: 8648000 287.907 29.4648 -14.5625 29.4648 77.2892 271.751 -14.5626 271.75 124.65 GPRESSURE: 8648000 313.796 61.5464 2.77491 13.7312 65.9323 323.457 -40.0743 262.192 209.979 PRESSAVG: 8648000 11.4229 -1.68033 -10.4406 -1.68036 9.23928 -2.33302 -10.4406 -2.333 0.380844 GPRESSAVG: 8648000 11.3529 -1.70917 -10.2354 -2.0876 9.14458 -2.51466 -10.4373 -2.30564 0.369006 TIMING: 8648000 CPU: 22741.7, 0.00257126/step Wall: 22741.7, 0.00257126/step, 0.965651 hours remaining, 209.863281 MB of memory in use. ENERGY: 8648000 667.9054 1851.1942 1848.4280 100.8995 -213464.9692 18487.2903 0.0000 0.0000 34117.0915 -156392.1604 295.3543 -190509.2519 -156297.8234 297.6540 163.2819 196.5689 560089.6031 7.0143 6.9555 LDB: ============= START OF LOAD BALANCING ============== 22745.7 LDB: ============== END OF LOAD BALANCING =============== 22745.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22745.7 LDB: ============= START OF LOAD BALANCING ============== 22745.9 LDB: Largest compute 5796 load 0.023723 is 19.8% of average load 0.119854 LDB: Average compute 0.001363 is 1.1% of average load 0.119854 LDB: TIME 22745.9 LOAD: AVG 0.119854 MAX 0.169112 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 22745.9 LOAD: AVG 0.119854 MAX 0.169112 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 22745.9 LOAD: AVG 0.119854 MAX 0.169112 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: ============== END OF LOAD BALANCING =============== 22745.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22745.9 PRESSURE: 8649000 -168.726 66.2406 -144.665 66.2396 -74.9016 -165.866 -144.666 -165.868 60.038 GPRESSURE: 8649000 -125.443 93.4915 -150.231 47.7312 24.2611 -177.58 -149.173 -159.813 23.0058 PRESSAVG: 8649000 11.8931 4.95883 17.572 4.95884 -6.17765 15.5112 17.5721 15.5111 -13.7746 GPRESSAVG: 8649000 11.6975 5.01754 17.4955 4.72613 -6.17868 15.887 18.1616 15.4733 -13.6976 TIMING: 8649000 CPU: 22744.2, 0.00258294/step Wall: 22744.2, 0.00258294/step, 0.969321 hours remaining, 210.066406 MB of memory in use. ENERGY: 8649000 684.4910 1886.2666 1838.5361 112.3897 -213423.2317 18319.7245 0.0000 0.0000 34627.7885 -155954.0354 299.7754 -190581.8239 -155859.8612 298.2852 -61.1965 -26.0587 562746.7307 -2.6864 -2.7263 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8650000 WRITING COORDINATES TO RESTART FILE AT STEP 8650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8650000 -155.269 135.562 65.8824 135.562 -75.0729 -97.9716 65.8827 -97.972 223.634 GPRESSURE: 8650000 -101.547 135.166 34.8032 106.732 -46.4747 -1.36079 45.9309 -154.025 243.914 PRESSAVG: 8650000 -38.1716 10.7442 -0.176022 10.7442 14.0338 25.4875 -0.176004 25.4874 23.02 GPRESSAVG: 8650000 -38.2358 10.8821 -0.228082 10.7554 14.2617 25.3862 -0.413355 25.7559 22.8475 TIMING: 8650000 CPU: 22746.9, 0.00271232/step Wall: 22746.9, 0.00271232/step, 1.01712 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8650000 645.6165 1935.2653 1820.7303 116.0512 -213346.9277 18256.1996 0.0000 0.0000 34781.1880 -155791.8768 301.1034 -190573.0648 -155695.4545 298.8530 -2.2358 31.9641 561306.2084 -0.3726 -0.3755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8650000 PRESSURE: 8651000 -206.738 92.6126 87.7312 92.6109 -18.4968 154.365 87.7303 154.365 -137.242 GPRESSURE: 8651000 -222.838 53.6592 3.68867 117.248 13.6737 162.504 112.734 147.634 -61.2421 PRESSAVG: 8651000 -20.2538 -0.88638 -6.47145 -0.886378 -12.386 20.5945 -6.47143 20.5945 31.2596 GPRESSAVG: 8651000 -20.281 -0.897858 -6.39515 -0.605616 -12.0983 20.4205 -6.37475 20.5297 30.9666 TIMING: 8651000 CPU: 22749.5, 0.00256531/step Wall: 22749.5, 0.0025653/step, 0.961277 hours remaining, 210.066406 MB of memory in use. ENERGY: 8651000 680.1512 1881.7563 1850.9533 104.9469 -212784.1461 18148.7460 0.0000 0.0000 34584.0213 -155533.5711 299.3965 -190117.5924 -155436.1756 299.2123 -120.8255 -90.1356 564387.0331 -0.4601 -0.4709 PRESSURE: 8652000 -284.044 21.2042 38.3972 21.206 -155.056 58.0148 38.396 58.0142 -321.788 GPRESSURE: 8652000 -255.569 93.2655 -4.21949 12.5343 -52.3659 24.9405 26.4444 108.87 -349.717 PRESSAVG: 8652000 -6.52323 -6.53126 -5.11981 -6.5312 7.23788 3.41696 -5.11986 3.41696 1.68968 GPRESSAVG: 8652000 -6.7231 -6.50254 -5.384 -6.31613 6.7736 3.50667 -5.43316 2.98996 2.17214 TIMING: 8652000 CPU: 22752.1, 0.00256815/step Wall: 22752.1, 0.00256815/step, 0.96163 hours remaining, 210.066406 MB of memory in use. ENERGY: 8652000 644.7877 1868.1953 1817.1345 103.4573 -212560.3569 17950.7044 0.0000 0.0000 34548.3528 -155627.7249 299.0877 -190176.0777 -155527.6458 299.6221 -253.6293 -219.2174 563855.0582 0.8014 0.7409 LDB: ============= START OF LOAD BALANCING ============== 22756.1 LDB: ============== END OF LOAD BALANCING =============== 22756.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22756.1 LDB: ============= START OF LOAD BALANCING ============== 22756.4 LDB: Largest compute 5796 load 0.023746 is 19.8% of average load 0.119906 LDB: Average compute 0.001358 is 1.1% of average load 0.119906 LDB: TIME 22756.4 LOAD: AVG 0.119906 MAX 0.168855 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 22756.4 LOAD: AVG 0.119906 MAX 0.168855 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 22756.4 LOAD: AVG 0.119906 MAX 0.168855 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22756.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22756.4 PRESSURE: 8653000 -43.2285 -11.1346 -44.8112 -11.1345 142.409 8.51686 -44.8124 8.51778 -170.819 GPRESSURE: 8653000 -0.734345 -51.2261 -19.9488 12.5425 192.756 -68.4413 -47.9269 84.6295 -181.442 PRESSAVG: 8653000 -16.4106 -14.8185 16.2671 -14.8185 10.2131 -15.292 16.2671 -15.2919 23.7145 GPRESSAVG: 8653000 -16.7751 -14.7753 16.7529 -15.0905 10.508 -15.5511 16.3063 -15.1425 23.6684 TIMING: 8653000 CPU: 22754.7, 0.00258426/step Wall: 22754.7, 0.00258426/step, 0.966943 hours remaining, 210.578125 MB of memory in use. ENERGY: 8653000 630.9281 1883.5975 1818.9315 111.9213 -213151.5967 18168.2660 0.0000 0.0000 34437.6649 -156100.2873 298.1295 -190537.9522 -156010.4820 298.9674 -23.8794 3.5264 562005.3289 5.8390 5.8004 PRESSURE: 8654000 -56.6001 7.14441 -64.3476 7.14345 39.5626 -3.11492 -64.3478 -3.11335 56.9046 GPRESSURE: 8654000 -44.1002 24.9167 -42.4999 8.47122 101.26 5.22646 14.8338 49.6704 60.3929 PRESSAVG: 8654000 -7.22966 32.1253 13.169 32.1253 -16.7218 -1.46224 13.169 -1.46223 12.23 GPRESSAVG: 8654000 -6.79222 32.0834 13.1643 32.4963 -16.6774 -0.883033 13.0282 -1.67955 11.7988 TIMING: 8654000 CPU: 22757.2, 0.0025635/step Wall: 22757.2, 0.0025635/step, 0.958466 hours remaining, 210.578125 MB of memory in use. ENERGY: 8654000 665.8625 1906.3898 1817.3661 115.2829 -213283.3928 18318.7913 0.0000 0.0000 34470.9124 -155988.7878 298.4173 -190459.7002 -155900.4360 298.6053 13.2890 39.1842 561500.9698 -3.9071 -3.8903 PRESSURE: 8655000 -55.3521 -164.956 126.322 -164.957 89.1847 -138.795 126.323 -138.795 344.212 GPRESSURE: 8655000 -37.5507 -137.381 -0.927011 -232.448 121.006 -123.906 188 -65.0405 379.336 PRESSAVG: 8655000 -11.1425 16.4172 -19.1706 16.4172 10.5016 -7.12735 -19.1706 -7.12733 5.583 GPRESSAVG: 8655000 -11.1862 16.4883 -19.0924 16.1188 10.3125 -7.44701 -19.2539 -6.92283 5.69168 TIMING: 8655000 CPU: 22759.8, 0.00256812/step Wall: 22759.8, 0.00256812/step, 0.95948 hours remaining, 210.578125 MB of memory in use. ENERGY: 8655000 628.8744 1908.1143 1833.8695 119.8937 -213155.9965 18316.6998 0.0000 0.0000 34513.0252 -155835.5196 298.7819 -190348.5448 -155740.2857 298.7789 126.0148 154.2638 562021.7762 1.6474 1.6060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8655000 WRITING COORDINATES TO RESTART FILE AT STEP 8655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8656000 -199.753 -31.2701 -145.768 -31.2707 -24.4261 3.65699 -145.768 3.65683 -143.337 GPRESSURE: 8656000 -137.831 40.6414 -78.4671 -127.451 43.9472 5.03816 -98.9141 43.6589 -163.138 PRESSAVG: 8656000 27.0127 -17.278 10.883 -17.278 -34.2843 -0.601628 10.883 -0.601618 7.01424 GPRESSAVG: 8656000 27.0355 -17.5044 10.7017 -17.548 -33.9064 -0.409432 11.1942 -0.799515 6.93324 TIMING: 8656000 CPU: 22762.4, 0.00260061/step Wall: 22762.4, 0.00260061/step, 0.970896 hours remaining, 210.578125 MB of memory in use. ENERGY: 8656000 646.6801 1837.5677 1846.0221 113.6817 -212479.5043 17860.6228 0.0000 0.0000 34446.2370 -155728.6929 298.2037 -190174.9299 -155634.3364 299.2858 -122.5054 -85.6739 562591.0631 -0.0858 0.0208 LDB: ============= START OF LOAD BALANCING ============== 22766.4 LDB: ============== END OF LOAD BALANCING =============== 22766.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22766.4 LDB: ============= START OF LOAD BALANCING ============== 22766.7 LDB: Largest compute 5796 load 0.023402 is 19.5% of average load 0.119760 LDB: Average compute 0.001357 is 1.1% of average load 0.119760 LDB: TIME 22766.7 LOAD: AVG 0.11976 MAX 0.17067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 22766.7 LOAD: AVG 0.11976 MAX 0.17067 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 22766.7 LOAD: AVG 0.11976 MAX 0.17067 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22766.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22766.7 PRESSURE: 8657000 93.2691 112.364 150.089 112.363 -2.67486 25.3782 150.09 25.3783 -78.9229 GPRESSURE: 8657000 128.896 109.063 188.451 104.006 36.0983 107.665 87.5458 -44.6319 -52.3598 PRESSAVG: 8657000 29.4315 14.9228 12.96 14.9228 -16.1381 21.2362 12.9601 21.2362 -23.4107 GPRESSAVG: 8657000 29.466 15.291 12.7345 15.1526 -16.0105 21.3929 12.8082 20.6971 -23.1633 TIMING: 8657000 CPU: 22765, 0.00257985/step Wall: 22765, 0.00257985/step, 0.962428 hours remaining, 209.589844 MB of memory in use. ENERGY: 8657000 639.3282 1879.2817 1857.5484 122.8891 -212449.8710 18125.4854 0.0000 0.0000 34486.6897 -155338.6484 298.5539 -189825.3382 -155248.7828 299.6698 3.8905 37.5448 563141.6526 -3.3724 -3.2359 PRESSURE: 8658000 -99.6546 -6.06183 278.336 -6.06089 -79.7362 112.202 278.336 112.202 -241.425 GPRESSURE: 8658000 -39.1069 -71.295 248.141 -20.2479 -100.304 82.9341 186.424 111.781 -193.024 PRESSAVG: 8658000 -1.8186 4.96099 15.894 4.96098 40.7886 -9.03515 15.894 -9.03518 -19.872 GPRESSAVG: 8658000 -1.81523 4.78415 15.5356 5.43888 40.8955 -9.12896 16.1341 -8.80363 -19.8459 TIMING: 8658000 CPU: 22767.6, 0.00257234/step Wall: 22767.6, 0.00257234/step, 0.95891 hours remaining, 209.589844 MB of memory in use. ENERGY: 8658000 674.4785 1824.0173 1830.5014 105.7052 -212519.2024 17999.2525 0.0000 0.0000 34589.3473 -155495.9001 299.4426 -190085.2475 -155404.1253 299.9685 -140.2721 -110.8117 564148.8135 6.3660 6.4115 PRESSURE: 8659000 -173.153 -107.496 3.796 -107.497 -128.528 -1.29372 3.79655 -1.29424 5.37094 GPRESSURE: 8659000 -136.85 -91.973 70.8222 -145.268 -145.095 -96.5975 -89.7269 -17.2951 82.6227 PRESSAVG: 8659000 11.2725 -17.61 24.4799 -17.61 -7.31587 25.2375 24.4799 25.2375 -9.29021 GPRESSAVG: 8659000 11.3926 -17.3669 24.8216 -18.4145 -7.49612 24.6322 24.3905 25.679 -9.24586 TIMING: 8659000 CPU: 22770.1, 0.00258413/step Wall: 22770.1, 0.00258413/step, 0.962589 hours remaining, 209.589844 MB of memory in use. ENERGY: 8659000 619.0766 1869.3722 1843.2373 115.3857 -212538.7355 18070.3352 0.0000 0.0000 34495.7195 -155525.6091 298.6321 -190021.3286 -155434.1598 299.9738 -98.7698 -66.4410 563748.4866 -1.7779 -1.7831 PRESSURE: 8660000 -52.3542 -41.5246 -140.872 -41.5248 15.8881 117.113 -140.872 117.113 133.978 GPRESSURE: 8660000 -47.0337 -40.939 -114.7 8.14107 82.0102 127.837 -113.33 5.69886 159.619 PRESSAVG: 8660000 -0.571905 -1.12418 -13.5706 -1.12419 -25.12 -8.0567 -13.5706 -8.05669 17.3371 GPRESSAVG: 8660000 -0.563439 -1.63596 -13.6414 -0.617712 -24.9539 -7.95187 -13.704 -7.86143 17.2945 TIMING: 8660000 CPU: 22772.7, 0.00258799/step Wall: 22772.7, 0.00258799/step, 0.963306 hours remaining, 209.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8660000 621.6548 1858.1860 1848.6808 110.3658 -212792.0549 18126.6114 0.0000 0.0000 34501.0432 -155725.5129 298.6782 -190226.5561 -155630.7499 299.7128 32.5038 64.8653 561181.5166 -2.7850 -2.7409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8660000 WRITING COORDINATES TO RESTART FILE AT STEP 8660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22776.8 LDB: ============== END OF LOAD BALANCING =============== 22776.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22776.8 LDB: ============= START OF LOAD BALANCING ============== 22777 LDB: Largest compute 5796 load 0.024180 is 20.2% of average load 0.119813 LDB: Average compute 0.001356 is 1.1% of average load 0.119813 LDB: TIME 22777 LOAD: AVG 0.119813 MAX 0.167732 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 22777 LOAD: AVG 0.119813 MAX 0.167732 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 22777 LOAD: AVG 0.119813 MAX 0.167732 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: ============== END OF LOAD BALANCING =============== 22777 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22777 PRESSURE: 8661000 17.7002 -87.1362 -151.172 -87.1368 -4.66991 -163.221 -151.172 -163.221 -15.8396 GPRESSURE: 8661000 70.9134 -172.45 -176.446 -85.0118 23.7813 -64.1519 -205.591 -150.101 -1.77952 PRESSAVG: 8661000 -33.9263 12.3644 -8.63403 12.3644 29.0774 39.4088 -8.63406 39.4088 6.0422 GPRESSAVG: 8661000 -33.9886 12.3897 -8.98112 12.3532 29.1529 39.3494 -8.60121 39.1571 6.06747 TIMING: 8661000 CPU: 22775.3, 0.00261303/step Wall: 22775.3, 0.00261303/step, 0.971901 hours remaining, 211.859375 MB of memory in use. ENERGY: 8661000 650.4352 1874.4591 1856.8996 102.0156 -212910.0616 18288.8923 0.0000 0.0000 34576.3405 -155561.0193 299.3300 -190137.3598 -155468.7278 298.8921 -0.9364 30.9718 562809.5256 0.3978 0.4106 PRESSURE: 8662000 -87.0685 -139.667 -31.7092 -139.667 -345.727 15.8959 -31.708 15.8969 -296.162 GPRESSURE: 8662000 -64.3004 -193.659 6.72108 -114.612 -232.478 -45.4324 -35.2286 12.7649 -331.428 PRESSAVG: 8662000 -14.1752 19.5069 17.406 19.5069 -10.4902 15.341 17.406 15.3411 21.4092 GPRESSAVG: 8662000 -14.1404 19.2651 17.8508 19.4342 -10.5154 14.9883 17.5241 15.3279 21.3044 TIMING: 8662000 CPU: 22777.9, 0.00257475/step Wall: 22777.9, 0.00257475/step, 0.956948 hours remaining, 211.859375 MB of memory in use. ENERGY: 8662000 659.9390 1955.4553 1813.7453 107.4708 -212793.3345 17945.4839 0.0000 0.0000 34316.4341 -155994.8061 297.0800 -190311.2402 -155908.2416 298.7193 -242.9857 -209.4024 562140.9643 -1.0854 -1.1171 PRESSURE: 8663000 -26.7832 4.78331 200.879 4.78342 239.286 133.401 200.88 133.404 -32.9944 GPRESSURE: 8663000 -16.971 -6.23263 192.996 -30.0784 321.329 176.363 175.14 107.731 -8.11252 PRESSAVG: 8663000 0.190217 21.5689 18.5251 21.5689 -3.03232 5.9996 18.5251 5.9996 12.5051 GPRESSAVG: 8663000 0.0679064 21.7411 18.4849 21.7492 -3.03719 5.85625 18.0322 5.87135 12.6792 TIMING: 8663000 CPU: 22780.5, 0.00258111/step Wall: 22780.5, 0.00258111/step, 0.958597 hours remaining, 211.859375 MB of memory in use. ENERGY: 8663000 653.6189 1878.2215 1826.9394 96.2617 -212956.9653 18205.2248 0.0000 0.0000 34462.2300 -155834.4689 298.3422 -190296.6989 -155755.8362 298.5982 59.8362 98.7487 559948.3863 3.2210 3.2366 PRESSURE: 8664000 58.8397 -14.9739 97.4669 -14.9734 -10.4057 -113.616 97.4679 -113.616 49.1162 GPRESSURE: 8664000 82.4817 77.3167 71.3357 -116.066 -24.4386 -99.4219 73.3409 -156.161 125.003 PRESSAVG: 8664000 -48.811 -4.44896 0.944056 -4.44897 23.8031 -17.6172 0.94405 -17.6173 43.4089 GPRESSAVG: 8664000 -48.9541 -4.33589 0.863249 -4.71259 23.9332 -17.3388 1.02009 -17.5075 43.2989 TIMING: 8664000 CPU: 22783.1, 0.00257689/step Wall: 22783.1, 0.00257689/step, 0.956313 hours remaining, 211.859375 MB of memory in use. ENERGY: 8664000 685.8646 1926.9142 1825.7618 113.0386 -212799.5898 18119.0218 0.0000 0.0000 34535.8890 -155593.0998 298.9798 -190128.9888 -155505.6809 299.5000 32.5167 61.0155 561612.6335 6.1337 6.0927 LDB: ============= START OF LOAD BALANCING ============== 22787.1 LDB: ============== END OF LOAD BALANCING =============== 22787.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22787.1 LDB: ============= START OF LOAD BALANCING ============== 22787.4 LDB: Largest compute 5796 load 0.023304 is 19.4% of average load 0.119926 LDB: Average compute 0.001357 is 1.1% of average load 0.119926 LDB: TIME 22787.4 LOAD: AVG 0.119926 MAX 0.169413 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.121 MB LDB: TIME 22787.4 LOAD: AVG 0.119926 MAX 0.169413 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: TIME 22787.4 LOAD: AVG 0.119926 MAX 0.169413 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22787.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22787.4 PRESSURE: 8665000 -55.9042 -20.1947 90.0314 -20.1948 357.729 -73.9903 90.0303 -73.9908 16.4325 GPRESSURE: 8665000 1.0854 75.1664 79.4619 -28.7107 427.065 -23.9971 91.1659 -51.3776 -12.4386 PRESSAVG: 8665000 -18.3447 -10.7701 -10.789 -10.7701 25.5367 -16.3923 -10.789 -16.3923 12.3904 GPRESSAVG: 8665000 -18.2887 -11.2733 -11.024 -10.1209 25.469 -16.3268 -10.5588 -16.3026 12.6037 TIMING: 8665000 CPU: 22785.7, 0.00258791/step Wall: 22785.7, 0.00258791/step, 0.959684 hours remaining, 210.835938 MB of memory in use. ENERGY: 8665000 657.2621 1910.0007 1825.5517 112.1120 -213390.4875 18484.0789 0.0000 0.0000 34739.1625 -155662.3197 300.7396 -190401.4821 -155561.0376 299.6457 106.0857 138.5705 561322.1594 6.5275 6.5946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8665000 WRITING COORDINATES TO RESTART FILE AT STEP 8665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8666000 -68.1877 71.242 32.4174 71.2429 -126.335 147.773 32.4168 147.774 175.737 GPRESSURE: 8666000 -24.9223 -23.0149 -37.1776 119.031 -5.6719 204.128 -5.61745 34.2689 110.393 PRESSAVG: 8666000 -5.54603 8.59956 -8.40333 8.59958 38.1892 30.9753 -8.40329 30.9753 -21.4111 GPRESSAVG: 8666000 -5.64909 9.01903 -8.68042 8.28443 38.3101 31.156 -8.43295 30.8406 -21.312 TIMING: 8666000 CPU: 22788.3, 0.00264015/step Wall: 22788.3, 0.00264015/step, 0.978323 hours remaining, 210.835938 MB of memory in use. ENERGY: 8666000 634.9713 1858.9207 1837.2345 104.4742 -213042.9647 18140.0518 0.0000 0.0000 34562.7666 -155904.5458 299.2125 -190467.3124 -155808.8285 299.4135 -6.2618 26.5995 561794.4706 3.7440 3.7830 PRESSURE: 8667000 -178.992 -24.8346 66.0386 -24.8347 -201.585 26.8831 66.0379 26.8819 -161.882 GPRESSURE: 8667000 -145.637 -54.6029 106.797 6.111 -172.703 7.72518 64.5433 -35.1284 -115.752 PRESSAVG: 8667000 7.94554 -31.2387 11.9025 -31.2387 -21.9232 30.8896 11.9024 30.8897 12.7706 GPRESSAVG: 8667000 8.3032 -31.272 12.1064 -31.238 -22.1523 31.1258 11.5387 30.4433 12.7111 TIMING: 8667000 CPU: 22790.9, 0.0025627/step Wall: 22790.9, 0.0025627/step, 0.94891 hours remaining, 210.835938 MB of memory in use. ENERGY: 8667000 665.3203 1905.5757 1830.4937 107.9828 -212600.2453 17939.9784 0.0000 0.0000 34639.3169 -155511.5775 299.8752 -190150.8943 -155423.3795 299.3034 -180.8195 -144.6973 561938.9640 -0.4023 -0.3793 PRESSURE: 8668000 -4.61076 -130.049 45.566 -130.049 -5.51126 -3.4358 45.5658 -3.43467 12.465 GPRESSURE: 8668000 1.56065 -84.6869 80.9392 -92.8365 88.7298 -28.0897 88.2697 -72.5114 17.3098 PRESSAVG: 8668000 7.80256 8.0251 17.2215 8.0251 27.4642 -1.2258 17.2214 -1.22581 -5.9693 GPRESSAVG: 8668000 7.744 7.64112 17.2047 8.13858 27.8416 -1.47546 17.2077 -0.500018 -6.19806 TIMING: 8668000 CPU: 22793.4, 0.00256704/step Wall: 22793.4, 0.00256704/step, 0.949803 hours remaining, 210.835938 MB of memory in use. ENERGY: 8668000 626.5646 1906.0994 1833.3437 117.6841 -212888.0872 18184.7089 0.0000 0.0000 34609.1521 -155610.5345 299.6141 -190219.6866 -155514.6496 299.8922 0.7810 35.8668 561856.4454 9.7658 9.7958 LDB: ============= START OF LOAD BALANCING ============== 22797.4 LDB: ============== END OF LOAD BALANCING =============== 22797.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22797.4 LDB: ============= START OF LOAD BALANCING ============== 22797.7 LDB: Largest compute 5796 load 0.022783 is 19.0% of average load 0.119844 LDB: Average compute 0.001351 is 1.1% of average load 0.119844 LDB: TIME 22797.7 LOAD: AVG 0.119844 MAX 0.170279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 22797.7 LOAD: AVG 0.119844 MAX 0.170279 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: TIME 22797.7 LOAD: AVG 0.119844 MAX 0.170279 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: ============== END OF LOAD BALANCING =============== 22797.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22797.7 PRESSURE: 8669000 -107.693 65.2609 -70.2478 65.2616 33.483 8.64079 -70.2471 8.64122 -144.294 GPRESSURE: 8669000 -92.5708 -24.5316 -125.896 130.06 78.8933 37.2344 -72.9187 -11.9885 -100.84 PRESSAVG: 8669000 -18.8685 -3.09428 4.43791 -3.09431 17.9784 10.1608 4.43791 10.1608 -10.5943 GPRESSAVG: 8669000 -18.7972 -3.38135 3.98413 -3.09262 17.7239 10.2063 4.90359 10.0836 -10.3092 TIMING: 8669000 CPU: 22796, 0.00258595/step Wall: 22796, 0.00258595/step, 0.956083 hours remaining, 211.347656 MB of memory in use. ENERGY: 8669000 655.3270 1915.5323 1858.5009 104.6696 -212733.5306 18087.8794 0.0000 0.0000 34543.7020 -155567.9194 299.0475 -190111.6214 -155475.2083 299.6238 -72.8344 -38.1724 563088.7266 -3.8281 -3.7942 PRESSURE: 8670000 240.533 31.3363 -24.7593 31.3348 22.5308 92.471 -24.7597 92.4703 21.2012 GPRESSURE: 8670000 304.011 54.7854 -4.2085 56.1327 65.3153 169.004 -20.4754 67.7514 2.38112 PRESSAVG: 8670000 -2.62424 39.4072 12.0519 39.4072 33.1248 -13.9565 12.0519 -13.9565 5.05273 GPRESSAVG: 8670000 -2.76506 40.1373 12.3858 39.1064 33.3263 -14.1743 12.0073 -14.1347 5.12929 TIMING: 8670000 CPU: 22798.6, 0.0025809/step Wall: 22798.6, 0.0025809/step, 0.953498 hours remaining, 211.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8670000 647.3476 1916.1990 1820.2084 102.8358 -212848.7138 18213.2603 0.0000 0.0000 34594.7082 -155554.1544 299.4890 -190148.8626 -155456.2984 299.8771 94.7551 123.9025 561655.0086 11.8511 11.8968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8670000 WRITING COORDINATES TO RESTART FILE AT STEP 8670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8671000 97.3882 -63.4757 -42.1136 -63.4753 17.6206 77.6293 -42.1139 77.6285 -136.037 GPRESSURE: 8671000 159.861 -134.611 21.1171 -83.1384 77.0479 68.793 -92.587 101.277 -158.981 PRESSAVG: 8671000 8.96768 14.3914 -22.0793 14.3914 -4.94474 -2.50797 -22.0793 -2.50793 15.3259 GPRESSAVG: 8671000 8.86548 13.9967 -22.2082 14.6597 -5.01251 -2.85785 -22.3265 -2.03133 15.2827 TIMING: 8671000 CPU: 22801.2, 0.00261858/step Wall: 22801.2, 0.00261858/step, 0.966693 hours remaining, 211.347656 MB of memory in use. ENERGY: 8671000 640.6114 1888.5132 1838.6142 117.2310 -213080.0239 18346.7655 0.0000 0.0000 34724.4957 -155523.7929 300.6126 -190248.2887 -155426.7954 300.1112 -7.0094 25.9758 562665.5137 6.4496 6.3786 PRESSURE: 8672000 -110.801 -100.817 -51.8271 -100.818 18.7188 -163.075 -51.8273 -163.075 77.7639 GPRESSURE: 8672000 -68.6183 -143.382 -36.9896 -76.6253 47.7111 -149.452 -57.7749 -107.21 107.568 PRESSAVG: 8672000 -22.2982 25.9993 -18.9798 25.9993 2.64637 9.20823 -18.9799 9.20826 27.2759 GPRESSAVG: 8672000 -22.605 26.1148 -19.1997 25.9504 2.83869 9.16306 -19.2963 9.40348 27.3683 TIMING: 8672000 CPU: 22803.8, 0.00256855/step Wall: 22803.8, 0.00256855/step, 0.947508 hours remaining, 211.347656 MB of memory in use. ENERGY: 8672000 595.8817 1900.5686 1843.7588 115.7697 -212617.7498 17975.2269 0.0000 0.0000 34744.9143 -155441.6298 300.7894 -190186.5441 -155342.8010 299.5740 -4.7729 28.8869 560929.8410 2.5414 2.5340 LDB: ============= START OF LOAD BALANCING ============== 22807.8 LDB: ============== END OF LOAD BALANCING =============== 22807.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22807.8 LDB: ============= START OF LOAD BALANCING ============== 22808.1 LDB: Largest compute 5796 load 0.021851 is 18.2% of average load 0.119747 LDB: Average compute 0.001357 is 1.1% of average load 0.119747 LDB: TIME 22808.1 LOAD: AVG 0.119747 MAX 0.17145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 22808.1 LOAD: AVG 0.119747 MAX 0.17145 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 22808.1 LOAD: AVG 0.119747 MAX 0.17145 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 22808.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22808.1 PRESSURE: 8673000 -247.031 -142.937 -76.3525 -142.937 28.6457 -90.1616 -76.352 -90.1607 49.374 GPRESSURE: 8673000 -206.937 -161.032 -96.0995 -195.423 78.5039 -67.8665 -46.5314 -21.6557 57.5559 PRESSAVG: 8673000 -13.2602 17.4016 -30.9351 17.4016 17.4369 -16.4606 -30.9351 -16.4606 3.67127 GPRESSAVG: 8673000 -13.1958 17.2151 -30.7802 17.7901 17.2655 -15.9911 -31.1533 -16.8629 3.78193 TIMING: 8673000 CPU: 22806.4, 0.00258216/step Wall: 22806.4, 0.00258216/step, 0.951815 hours remaining, 210.066406 MB of memory in use. ENERGY: 8673000 656.6440 1875.3831 1833.7152 103.4393 -212704.1941 17961.7703 0.0000 0.0000 34812.8592 -155460.3831 301.3776 -190273.2423 -155363.4981 299.9304 -56.3372 -23.6258 561131.3986 2.6160 2.6172 PRESSURE: 8674000 -55.9563 33.0453 -144.821 33.045 0.721461 124.631 -144.821 124.632 197.993 GPRESSURE: 8674000 -6.76938 52.2619 -103.017 93.4124 -0.968246 124.008 -49.8506 101.759 244.918 PRESSAVG: 8674000 -19.7953 -3.70026 -2.4053 -3.70024 21.2645 -0.497239 -2.40526 -0.497268 1.02534 GPRESSAVG: 8674000 -19.6559 -3.57489 -1.77204 -4.04164 21.1921 -1.03042 -2.02101 -0.579656 1.01002 TIMING: 8674000 CPU: 22808.9, 0.00258019/step Wall: 22808.9, 0.00258019/step, 0.95037 hours remaining, 210.066406 MB of memory in use. ENERGY: 8674000 654.3710 1873.9567 1866.9277 115.0506 -212606.3973 17999.1052 0.0000 0.0000 34382.2870 -155714.6991 297.6501 -190096.9861 -155620.3092 299.6940 47.5859 79.0603 562916.7455 0.8315 0.8487 PRESSURE: 8675000 188.348 104.538 -210.244 104.538 153.204 24.5306 -210.244 24.5306 183.059 GPRESSURE: 8675000 201.107 31.753 -236.36 119.37 141.023 62.1326 -189.504 33.1267 267.503 PRESSAVG: 8675000 -28.1814 25.9513 0.809669 25.9513 -14.7146 -0.788805 0.809683 -0.788829 27.4713 GPRESSAVG: 8675000 -28.4684 26.0615 0.239487 25.333 -14.5726 -0.433147 0.897274 -0.752376 27.4882 TIMING: 8675000 CPU: 22811.5, 0.00257537/step Wall: 22811.5, 0.00257537/step, 0.947881 hours remaining, 210.066406 MB of memory in use. ENERGY: 8675000 609.1732 1888.8980 1834.0895 115.3868 -213043.2735 18397.0142 0.0000 0.0000 34467.3052 -155731.4064 298.3861 -190198.7117 -155641.7439 299.1025 174.8704 203.2109 562684.5332 -5.1416 -5.1843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8675000 WRITING COORDINATES TO RESTART FILE AT STEP 8675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8676000 -103.503 107.683 64.7867 107.683 -81.8586 -113.093 64.7861 -113.095 -213.657 GPRESSURE: 8676000 -87.0652 100.93 30.6693 88.7606 -29.4542 -45.5107 62.39 -153.213 -184.675 PRESSAVG: 8676000 -39.879 -8.51297 -16.394 -8.51299 34.2084 -5.20725 -16.394 -5.20727 3.81595 GPRESSAVG: 8676000 -39.5723 -8.32283 -16.2976 -8.09546 33.9753 -5.01772 -16.4604 -5.51007 3.79234 TIMING: 8676000 CPU: 22814.1, 0.00259897/step Wall: 22814.1, 0.00259897/step, 0.955845 hours remaining, 210.066406 MB of memory in use. ENERGY: 8676000 662.1100 1906.2218 1842.7649 109.1974 -212766.4184 18057.5735 0.0000 0.0000 34537.3761 -155651.1747 298.9927 -190188.5508 -155554.5157 299.5171 -133.0059 -100.3980 563173.9238 -0.6182 -0.6015 LDB: ============= START OF LOAD BALANCING ============== 22818.1 LDB: ============== END OF LOAD BALANCING =============== 22818.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22818.1 LDB: ============= START OF LOAD BALANCING ============== 22818.4 LDB: Largest compute 5796 load 0.024266 is 20.3% of average load 0.119828 LDB: Average compute 0.001354 is 1.1% of average load 0.119828 LDB: TIME 22818.4 LOAD: AVG 0.119828 MAX 0.168644 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 22818.4 LOAD: AVG 0.119828 MAX 0.168644 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22818.4 LOAD: AVG 0.119828 MAX 0.168644 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 22818.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22818.4 PRESSURE: 8677000 -1.193 108.922 -41.1887 108.922 238.759 -58.8291 -41.1888 -58.828 -77.8125 GPRESSURE: 8677000 65.0186 99.4986 -70.7317 43.3894 208.578 -34.2348 -55.7071 -126.996 -11.683 PRESSAVG: 8677000 -4.77446 23.7485 2.46888 23.7485 26.8896 6.65974 2.46893 6.65976 -2.86386 GPRESSAVG: 8677000 -4.54711 23.7325 2.52998 23.6726 26.9013 5.51079 2.50725 7.04227 -2.89998 TIMING: 8677000 CPU: 22816.7, 0.0025867/step Wall: 22816.7, 0.0025867/step, 0.950614 hours remaining, 212.628906 MB of memory in use. ENERGY: 8677000 619.2630 1901.0203 1849.4072 99.4765 -212574.9422 18017.0429 0.0000 0.0000 34430.6724 -155658.0600 298.0690 -190088.7324 -155574.3447 299.0584 53.2511 87.3045 561849.3424 6.4171 6.4847 PRESSURE: 8678000 5.34256 96.1294 -20.6162 96.1301 23.8031 23.9185 -20.6155 23.919 70.7944 GPRESSURE: 8678000 0.148815 118.344 -45.0227 96.7981 113.985 -52.3944 23.0189 50.7248 83.2664 PRESSAVG: 8678000 -16.4567 13.7738 -10.4444 13.7738 -1.36754 -27.5301 -10.4444 -27.5301 14.7169 GPRESSAVG: 8678000 -16.7069 13.7607 -10.6805 13.6139 -0.94205 -26.8533 -10.7618 -27.6781 14.5443 TIMING: 8678000 CPU: 22819.3, 0.00257549/step Wall: 22819.3, 0.00257549/step, 0.945778 hours remaining, 212.699219 MB of memory in use. ENERGY: 8678000 638.3728 1911.4538 1830.6381 97.6275 -212624.9518 18050.6116 0.0000 0.0000 34418.9511 -155677.2970 297.9675 -190096.2480 -155576.3595 299.0397 33.3134 65.8002 560625.4445 -1.0358 -1.0349 PRESSURE: 8679000 -172.437 51.59 -53.8899 51.5891 90.5568 203.859 -53.8908 203.859 34.3683 GPRESSURE: 8679000 -122.112 17.6732 -95.4725 122.019 120.56 234.633 -14.5677 115.75 61.4939 PRESSAVG: 8679000 -17.5879 2.52388 -7.32787 2.52388 27.1424 -51.8298 -7.32784 -51.8298 -5.61868 GPRESSAVG: 8679000 -17.5478 1.857 -7.18738 3.02104 26.8447 -51.8224 -7.20501 -52.1265 -5.19449 TIMING: 8679000 CPU: 22821.8, 0.0025685/step Wall: 22821.8, 0.0025685/step, 0.942498 hours remaining, 212.699219 MB of memory in use. ENERGY: 8679000 655.5336 1902.5874 1833.7003 106.4797 -213086.2661 18266.6786 0.0000 0.0000 34505.9421 -155815.3444 298.7206 -190321.2865 -155718.1013 299.0662 -15.8373 19.9804 561915.5693 1.3119 1.3675 PRESSURE: 8680000 -225.167 37.7028 102.27 37.7025 -344.584 218.29 102.269 218.292 -192.605 GPRESSURE: 8680000 -198.011 72.8691 68.4948 15.2407 -279.817 232.867 120.944 157.051 -179.317 PRESSAVG: 8680000 8.15648 39.1314 3.28526 39.1314 6.58598 -10.43 3.28526 -10.43 15.8141 GPRESSAVG: 8680000 8.10885 39.3825 2.85148 38.6084 6.43164 -10.9545 3.38373 -10.4531 15.8484 TIMING: 8680000 CPU: 22824.4, 0.00257792/step Wall: 22824.4, 0.00257792/step, 0.945239 hours remaining, 212.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8680000 650.3407 1855.9867 1820.1149 108.3953 -212640.6442 17826.7576 0.0000 0.0000 34443.5473 -155935.5017 298.1804 -190379.0490 -155847.5532 299.2411 -254.1185 -219.0485 562055.0980 10.1855 10.1296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8680000 WRITING COORDINATES TO RESTART FILE AT STEP 8680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22828.5 LDB: ============== END OF LOAD BALANCING =============== 22828.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22828.5 LDB: ============= START OF LOAD BALANCING ============== 22828.8 LDB: Largest compute 5796 load 0.024389 is 20.4% of average load 0.119802 LDB: Average compute 0.001353 is 1.1% of average load 0.119802 LDB: TIME 22828.8 LOAD: AVG 0.119802 MAX 0.173768 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.434 MB LDB: TIME 22828.8 LOAD: AVG 0.119802 MAX 0.173768 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: TIME 22828.8 LOAD: AVG 0.119802 MAX 0.173768 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: ============== END OF LOAD BALANCING =============== 22828.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22828.8 PRESSURE: 8681000 -177.738 118.89 -95.432 118.89 121.686 -111.724 -95.4329 -111.723 -175.616 GPRESSURE: 8681000 -139.372 96.2594 -187.625 117.333 155.865 -75.4073 39.4512 -84.3236 -149.009 PRESSAVG: 8681000 13.5203 30.2379 7.25853 30.2379 14.9891 6.45966 7.25854 6.45966 -38.0173 GPRESSAVG: 8681000 13.5868 30.3701 7.28592 30.4848 15.0281 6.6526 7.04599 7.03857 -38.2453 TIMING: 8681000 CPU: 22827.1, 0.00268345/step Wall: 22827.1, 0.00268345/step, 0.983185 hours remaining, 210.601562 MB of memory in use. ENERGY: 8681000 668.5261 1877.9206 1822.9381 120.7344 -212649.6033 18016.4624 0.0000 0.0000 34674.2091 -155468.8127 300.1773 -190143.0218 -155375.9533 299.1313 -77.2227 -44.1722 563174.7392 -3.1693 -3.2101 PRESSURE: 8682000 -168.053 34.0042 26.3362 34.0045 -138.506 7.77524 26.336 7.77606 122.063 GPRESSURE: 8682000 -213.847 -138.534 7.34131 116.33 -51.5288 40.9806 116.774 -8.19922 172.29 PRESSAVG: 8682000 -1.87467 -4.16168 -12.042 -4.16166 -6.06868 -17.0883 -12.042 -17.0883 12.4094 GPRESSAVG: 8682000 -1.70583 -3.88202 -11.8158 -4.1072 -6.04087 -17.5422 -11.7317 -17.1087 12.5505 TIMING: 8682000 CPU: 22829.7, 0.00258232/step Wall: 22829.7, 0.00258232/step, 0.945416 hours remaining, 210.613281 MB of memory in use. ENERGY: 8682000 608.1977 1899.1580 1849.2476 98.1829 -212133.8526 17779.0756 0.0000 0.0000 34592.7395 -155307.2513 299.4720 -189899.9908 -155207.2381 300.0061 -61.4985 -31.0287 562780.5789 1.4887 1.6013 PRESSURE: 8683000 185.209 72.6926 100.49 72.6929 40.3576 -52.4793 100.49 -52.4805 84.0864 GPRESSURE: 8683000 209.805 64.5062 142.132 19.8019 53.7711 -103.484 12.5662 -51.2142 144.621 PRESSAVG: 8683000 1.75998 -44.2827 4.11334 -44.2827 -5.31765 -4.58833 4.11335 -4.58837 -0.141757 GPRESSAVG: 8683000 1.95934 -44.24 4.40465 -44.4069 -5.50746 -3.87999 4.03588 -4.78644 -0.232917 TIMING: 8683000 CPU: 22832.3, 0.00258352/step Wall: 22832.3, 0.00258352/step, 0.945139 hours remaining, 210.613281 MB of memory in use. ENERGY: 8683000 624.8235 1882.1253 1817.5166 110.9772 -212803.4952 18337.6410 0.0000 0.0000 34512.9449 -155517.4668 298.7812 -190030.4117 -155420.4405 299.7876 103.2175 136.0656 563537.7483 -1.2331 -1.2603 PRESSURE: 8684000 -329.801 -92.5961 -81.972 -92.596 -89.5429 -10.4547 -81.9713 -10.4562 -201.495 GPRESSURE: 8684000 -274.907 -101.635 -77.9392 -122.909 -122.263 -13.8106 -105.612 -23.4106 -134.355 PRESSAVG: 8684000 19.4292 28.2238 21.0819 28.2239 -1.14146 -9.81338 21.0819 -9.81336 -1.26361 GPRESSAVG: 8684000 19.3457 28.1174 20.341 28.2689 -1.08516 -10.0829 20.9863 -10.1946 -1.15655 TIMING: 8684000 CPU: 22834.9, 0.00258522/step Wall: 22834.9, 0.00258522/step, 0.94504 hours remaining, 210.613281 MB of memory in use. ENERGY: 8684000 635.6957 1887.5784 1823.4986 105.4653 -212533.7526 17829.2581 0.0000 0.0000 34644.1198 -155608.1368 299.9168 -190252.2566 -155512.5111 299.6030 -206.9461 -177.1751 563263.9767 5.6747 5.7013 LDB: ============= START OF LOAD BALANCING ============== 22838.9 LDB: ============== END OF LOAD BALANCING =============== 22838.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22838.9 LDB: ============= START OF LOAD BALANCING ============== 22839.1 LDB: Largest compute 5796 load 0.024287 is 20.3% of average load 0.119809 LDB: Average compute 0.001355 is 1.1% of average load 0.119809 LDB: TIME 22839.1 LOAD: AVG 0.119809 MAX 0.168345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.379 MB LDB: TIME 22839.1 LOAD: AVG 0.119809 MAX 0.168345 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: TIME 22839.1 LOAD: AVG 0.119809 MAX 0.168345 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: ============== END OF LOAD BALANCING =============== 22839.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22839.2 PRESSURE: 8685000 177.241 -55.0809 -9.26607 -55.0804 60.1839 -160.962 -9.26538 -160.963 257.189 GPRESSURE: 8685000 215.454 -96.0758 119.303 -92.5245 121.243 -164.972 -66.4718 -203.029 263.487 PRESSAVG: 8685000 -18.2457 24.2843 -9.41862 24.2843 25.4518 -32.9344 -9.4186 -32.9344 -3.748 GPRESSAVG: 8685000 -18.3826 23.8322 -8.85996 24.4259 25.5715 -33.0267 -9.56422 -32.9768 -3.73034 TIMING: 8685000 CPU: 22837.5, 0.00259568/step Wall: 22837.5, 0.00259568/step, 0.948146 hours remaining, 211.140625 MB of memory in use. ENERGY: 8685000 630.5710 1904.9379 1818.1745 122.1357 -213561.5100 18442.9520 0.0000 0.0000 34484.8957 -156157.8432 298.5384 -190642.7389 -156060.3478 299.0164 164.8714 200.0614 562029.7053 1.1527 1.1528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8685000 WRITING COORDINATES TO RESTART FILE AT STEP 8685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8686000 323.288 -52.3755 229.569 -52.3753 208.896 -72.5449 229.569 -72.5443 296.347 GPRESSURE: 8686000 295.159 -36.3614 164.214 -96.9839 290.84 -30.0217 173.367 14.6775 348.801 PRESSAVG: 8686000 -12.8393 -15.383 -0.0462418 -15.383 44.2794 -20.9787 -0.0462304 -20.9788 -20.3697 GPRESSAVG: 8686000 -12.55 -14.9457 -0.338068 -15.4475 44.3286 -20.9904 0.169586 -20.5169 -20.6258 TIMING: 8686000 CPU: 22841.1, 0.00366843/step Wall: 22841.1, 0.00366843/step, 1.33898 hours remaining, 211.410156 MB of memory in use. ENERGY: 8686000 639.4150 1915.6382 1826.2185 109.4233 -213283.1104 18619.2635 0.0000 0.0000 34696.2086 -155476.9434 300.3677 -190173.1520 -155383.4631 298.9821 276.1770 311.5998 561610.9340 3.6901 3.7176 PRESSURE: 8687000 86.0039 194.486 -51.044 194.485 -194.707 17.3755 -51.0457 17.3763 -98.3462 GPRESSURE: 8687000 107.022 197.646 -100.746 139.357 -174.313 -36.4349 -68.4404 -37.0389 -39.1662 PRESSAVG: 8687000 -25.2807 -1.92653 4.79063 -1.92651 -18.4227 -7.1079 4.79059 -7.10791 29.0826 GPRESSAVG: 8687000 -25.4248 -2.05638 4.68504 -2.10872 -18.3486 -7.27327 4.60785 -7.10538 29.2113 TIMING: 8687000 CPU: 22843.7, 0.00256852/step Wall: 22843.7, 0.00256852/step, 0.936796 hours remaining, 211.410156 MB of memory in use. ENERGY: 8687000 611.7931 1959.3942 1820.4007 106.3960 -212669.8323 17948.9467 0.0000 0.0000 34461.1872 -155761.7144 298.3331 -190222.9016 -155671.3084 299.8409 -69.0164 -35.4860 563150.0544 -4.8736 -4.8540 PRESSURE: 8688000 174.82 -94.6289 156.767 -94.63 -165.573 9.12924 156.768 9.1297 -38.9221 GPRESSURE: 8688000 228.459 -35.3457 143.457 -61.4804 -111.846 -9.06106 138.744 17.5551 -57.0061 PRESSAVG: 8688000 25.1215 18.1941 18.661 18.1941 -26.713 20.1754 18.661 20.1754 -4.43978 GPRESSAVG: 8688000 25.1019 17.851 18.6925 18.7664 -26.7086 20.5076 18.9049 20.0737 -4.41331 TIMING: 8688000 CPU: 22846.3, 0.00257108/step Wall: 22846.3, 0.00257108/step, 0.937017 hours remaining, 211.410156 MB of memory in use. ENERGY: 8688000 660.8821 1859.3371 1829.5138 106.7664 -212527.7428 18124.0777 0.0000 0.0000 34615.0933 -155332.0725 299.6655 -189947.1658 -155233.1008 299.3245 -9.8918 19.8689 563183.8029 -2.0104 -2.0067 LDB: ============= START OF LOAD BALANCING ============== 22850.3 LDB: ============== END OF LOAD BALANCING =============== 22850.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22850.3 LDB: ============= START OF LOAD BALANCING ============== 22850.5 LDB: Largest compute 5796 load 0.024588 is 20.5% of average load 0.119788 LDB: Average compute 0.001352 is 1.1% of average load 0.119788 LDB: TIME 22850.6 LOAD: AVG 0.119788 MAX 0.16881 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 22850.6 LOAD: AVG 0.119788 MAX 0.16881 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 22850.6 LOAD: AVG 0.119788 MAX 0.16881 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22850.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22850.6 PRESSURE: 8689000 -124.049 -14.5151 13.5517 -14.5141 -62.4626 16.2818 13.5516 16.2822 -295.12 GPRESSURE: 8689000 -108.636 48.489 27.1896 -22.8076 -81.2681 23.8223 -16.5689 -9.20262 -199.46 PRESSAVG: 8689000 -0.692247 13.631 29.7691 13.631 -14.1254 44.3608 29.7691 44.3608 9.19941 GPRESSAVG: 8689000 -0.77434 13.4349 30.3413 13.9666 -14.4027 44.394 29.2037 44.2334 9.46037 TIMING: 8689000 CPU: 22848.9, 0.00259052/step Wall: 22848.9, 0.00259052/step, 0.94338 hours remaining, 210.437500 MB of memory in use. ENERGY: 8689000 658.7022 1920.2974 1832.0845 117.1808 -212686.2156 17972.5813 0.0000 0.0000 34840.9755 -155344.3939 301.6210 -190185.3694 -155251.0291 299.9598 -160.5438 -129.7883 561599.0696 -1.8727 -1.9056 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8690000 WRITING COORDINATES TO RESTART FILE AT STEP 8690000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8690000 292.671 -105.083 -334.776 -105.083 -89.801 187.599 -334.776 187.598 51.6506 GPRESSURE: 8690000 294.104 -124.574 -245.259 -70.1735 -77.6214 146.848 -306.454 153.023 137.134 PRESSAVG: 8690000 -5.26447 11.0324 3.91096 11.0325 -19.6586 -0.509566 3.91097 -0.509533 38.8715 GPRESSAVG: 8690000 -5.45188 11.1989 3.86882 10.5935 -19.3837 -0.33982 4.35432 -0.474817 38.7355 TIMING: 8690000 CPU: 22851.4, 0.00258433/step Wall: 22851.4, 0.00258433/step, 0.940409 hours remaining, 210.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8690000 598.3335 1882.2943 1839.3744 115.5558 -212979.9394 18345.4933 0.0000 0.0000 34737.7400 -155461.1482 300.7273 -190198.8882 -155364.0561 300.0633 84.8401 117.8721 562999.3183 4.6495 4.6333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8690000 WRITING VELOCITIES TO RESTART FILE AT STEP 8690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8691000 -45.2065 38.2256 -55.8955 38.2261 -87.435 21.092 -55.8969 21.0912 -236.039 GPRESSURE: 8691000 -14.8025 52.0085 -32.0559 -11.2588 -37.9678 3.22502 -92.4254 55.28 -211.231 PRESSAVG: 8691000 -25.2595 -5.65973 -18.5516 -5.65973 -10.5267 -2.36281 -18.5517 -2.3628 39.4967 GPRESSAVG: 8691000 -25.1404 -5.57942 -18.7982 -5.7441 -10.7124 -2.47825 -19.1771 -2.46055 39.7734 TIMING: 8691000 CPU: 22854, 0.00257651/step Wall: 22854, 0.00257651/step, 0.936847 hours remaining, 210.640625 MB of memory in use. ENERGY: 8691000 627.2464 1888.9836 1859.5544 108.1748 -212302.5274 17920.8581 0.0000 0.0000 34719.4704 -155178.2397 300.5691 -189897.7102 -155082.8260 300.4346 -122.8936 -88.0005 563945.0657 1.2368 1.3069 PRESSURE: 8692000 -366.821 -99.1017 124.7 -99.1019 -152.292 -19.1069 124.701 -19.1083 -178.093 GPRESSURE: 8692000 -383.345 -117.452 148.369 -94.1739 -114.031 22.8037 84.3332 -20.791 -99.6287 PRESSAVG: 8692000 9.53153 13.4866 3.73076 13.4866 -2.16927 26.3693 3.73079 26.3692 -6.63593 GPRESSAVG: 8692000 9.68662 13.2895 3.47463 13.359 -2.1349 26.3794 4.01212 26.6283 -6.84089 TIMING: 8692000 CPU: 22856.6, 0.00257718/step Wall: 22856.6, 0.00257718/step, 0.936375 hours remaining, 210.640625 MB of memory in use. ENERGY: 8692000 615.6123 1852.9659 1864.8187 118.2776 -212476.3096 17816.1823 0.0000 0.0000 34688.0412 -155520.4116 300.2970 -190208.4528 -155424.5369 300.1696 -232.4019 -199.0017 563708.8376 0.2421 0.2369 LDB: ============= START OF LOAD BALANCING ============== 22860.6 LDB: ============== END OF LOAD BALANCING =============== 22860.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22860.6 LDB: ============= START OF LOAD BALANCING ============== 22860.9 LDB: Largest compute 5796 load 0.024507 is 20.4% of average load 0.119847 LDB: Average compute 0.001347 is 1.1% of average load 0.119847 LDB: TIME 22860.9 LOAD: AVG 0.119847 MAX 0.169226 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.438 MB LDB: TIME 22860.9 LOAD: AVG 0.119847 MAX 0.169226 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 22860.9 LOAD: AVG 0.119847 MAX 0.169226 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22860.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22860.9 PRESSURE: 8693000 193.676 -17.7785 89.1693 -17.778 132.329 -2.9763 89.1691 -2.97517 112.423 GPRESSURE: 8693000 220.377 48.6496 57.9975 -66.3001 130.521 -34.373 98.508 -5.14081 180.48 PRESSAVG: 8693000 -1.43866 -5.08313 7.81058 -5.08316 -11.3315 11.2931 7.81057 11.2931 8.71936 GPRESSAVG: 8693000 -1.62615 -5.16426 7.83417 -5.06903 -11.4375 11.1543 8.02929 11.1593 8.93053 TIMING: 8693000 CPU: 22859.2, 0.00258699/step Wall: 22859.2, 0.00258699/step, 0.93922 hours remaining, 211.347656 MB of memory in use. ENERGY: 8693000 682.3024 1943.6190 1815.8947 116.8916 -212769.6161 18483.9194 0.0000 0.0000 34421.6380 -155305.3510 297.9908 -189726.9890 -155211.9102 300.1676 146.1430 177.1260 562565.1503 -1.3503 -1.3777 PRESSURE: 8694000 -91.51 -49.1888 75.1383 -49.1883 133.498 94.5552 75.14 94.5547 269.995 GPRESSURE: 8694000 -101.753 -36.5494 116.795 30.1653 174.198 97.8599 34.6882 79.2345 331.969 PRESSAVG: 8694000 -21.3936 -11.9099 -3.08481 -11.9099 26.9984 8.05597 -3.08475 8.05593 -0.673135 GPRESSAVG: 8694000 -21.2844 -11.851 -2.89464 -11.7474 26.7629 9.10464 -3.19737 7.82813 -1.00316 TIMING: 8694000 CPU: 22861.8, 0.00257975/step Wall: 22861.8, 0.00257975/step, 0.935876 hours remaining, 211.347656 MB of memory in use. ENERGY: 8694000 668.9525 1926.3739 1853.9284 108.6348 -213119.2527 18477.1049 0.0000 0.0000 34757.5207 -155326.7375 300.8985 -190084.2582 -155234.6119 300.6609 103.9944 134.8047 562485.0164 1.6439 1.4918 PRESSURE: 8695000 110.288 -122.132 -127.744 -122.132 -27.297 -5.67076 -127.744 -5.67271 -11.0319 GPRESSURE: 8695000 120.528 -155.562 -125.866 -138.463 3.44078 61.5452 -145.317 -71.1025 47.1926 PRESSAVG: 8695000 16.2052 13.4477 -30.7022 13.4476 -18.7585 -15.0462 -30.7022 -15.0462 13.6616 GPRESSAVG: 8695000 16.1095 13.1703 -30.6656 13.5291 -18.8521 -15.6411 -30.167 -14.7323 13.6755 TIMING: 8695000 CPU: 22864.3, 0.00258011/step Wall: 22864.3, 0.00258011/step, 0.935291 hours remaining, 211.347656 MB of memory in use. ENERGY: 8695000 625.2752 1871.3084 1838.9702 100.7648 -213257.3869 18351.4593 0.0000 0.0000 34706.0452 -155763.5638 300.4529 -190469.6090 -155667.2765 299.3439 23.9864 57.0538 562676.7364 3.7028 3.6443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8695000 WRITING COORDINATES TO RESTART FILE AT STEP 8695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8696000 -275.688 203.388 -59.5621 203.387 -89.2254 -136.982 -59.5613 -136.983 -162.753 GPRESSURE: 8696000 -275.337 174.194 -72.0103 155.949 -12.8531 -69.717 -94.0858 -166.011 -135.305 PRESSAVG: 8696000 -8.71089 -4.02165 -20.2121 -4.02167 -24.0717 -28.8297 -20.2121 -28.8298 40.3226 GPRESSAVG: 8696000 -8.75778 -4.03153 -20.6845 -4.18641 -23.8703 -28.8212 -20.1277 -28.7939 40.3483 TIMING: 8696000 CPU: 22867, 0.00265217/step Wall: 22867, 0.00265217/step, 0.960673 hours remaining, 211.347656 MB of memory in use. ENERGY: 8696000 643.8074 1907.1571 1842.9776 120.6743 -212536.2101 17798.8532 0.0000 0.0000 34396.9239 -155825.8166 297.7768 -190222.7405 -155742.6598 298.4679 -175.8890 -141.1650 562786.3058 2.5133 2.5734 LDB: ============= START OF LOAD BALANCING ============== 22871 LDB: ============== END OF LOAD BALANCING =============== 22871 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22871 LDB: ============= START OF LOAD BALANCING ============== 22871.3 LDB: Largest compute 5796 load 0.023685 is 19.8% of average load 0.119835 LDB: Average compute 0.001351 is 1.1% of average load 0.119835 LDB: TIME 22871.3 LOAD: AVG 0.119835 MAX 0.169369 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 22871.3 LOAD: AVG 0.119835 MAX 0.169369 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: TIME 22871.3 LOAD: AVG 0.119835 MAX 0.169369 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22871.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22871.3 PRESSURE: 8697000 -192.494 -69.491 126.218 -69.4906 52.7529 47.1447 126.217 47.1451 185.904 GPRESSURE: 8697000 -158.378 -93.5276 151.944 -16.3381 95.083 61.7732 62.6054 -27.8962 213.316 PRESSAVG: 8697000 -15.8064 0.494375 11.5186 0.49435 -7.01346 -8.80908 11.5186 -8.8091 29.4124 GPRESSAVG: 8697000 -15.7136 1.08211 11.9684 0.0168464 -7.08965 -8.74614 11.1256 -8.60321 29.3765 TIMING: 8697000 CPU: 22869.6, 0.00258518/step Wall: 22869.6, 0.00258518/step, 0.935691 hours remaining, 209.660156 MB of memory in use. ENERGY: 8697000 674.2130 1869.2976 1846.6055 112.9873 -212609.1557 18115.4735 0.0000 0.0000 34744.9513 -155245.6274 300.7897 -189990.5788 -155159.4220 300.0071 15.3877 50.0071 561723.5970 2.1975 2.1911 PRESSURE: 8698000 -61.6553 59.544 -60.1055 59.5455 1.96094 154.558 -60.1061 154.559 -23.6381 GPRESSURE: 8698000 -83.8689 -0.189665 -41.623 62.7302 94.7014 165.147 -108.531 88.5222 3.65696 PRESSAVG: 8698000 -18.3234 -28.4186 4.18564 -28.4186 9.4734 2.91072 4.18566 2.91077 14.7327 GPRESSAVG: 8698000 -18.5294 -28.1205 4.3715 -28.0373 9.61631 2.86394 4.09734 2.48345 14.8763 TIMING: 8698000 CPU: 22872.2, 0.00257811/step Wall: 22872.2, 0.00257811/step, 0.932417 hours remaining, 209.660156 MB of memory in use. ENERGY: 8698000 644.1885 1956.2726 1842.6752 101.5477 -212202.1013 17827.4920 0.0000 0.0000 34478.9711 -155350.9543 298.4871 -189829.9254 -155258.3151 300.3243 -27.7775 4.8298 561358.8509 1.9609 1.9877 PRESSURE: 8699000 -142.016 -169.931 135.893 -169.931 -159.16 120.658 135.895 120.659 -135.909 GPRESSURE: 8699000 -87.2591 -152.265 85.871 -136.832 -123.384 239.741 103.179 181.166 -114.775 PRESSAVG: 8699000 7.05977 3.74052 -38.5313 3.74051 4.4412 -20.8155 -38.5313 -20.8155 -23.5289 GPRESSAVG: 8699000 7.37035 3.68434 -38.7046 3.75669 4.19138 -21.146 -38.0193 -20.1579 -23.3057 TIMING: 8699000 CPU: 22874.7, 0.00257723/step Wall: 22874.7, 0.00257723/step, 0.931381 hours remaining, 209.660156 MB of memory in use. ENERGY: 8699000 647.1522 1907.7427 1831.4215 108.2338 -212517.8494 17977.2750 0.0000 0.0000 34482.9876 -155563.0366 298.5219 -190046.0242 -155473.4352 300.4877 -145.6951 -108.4728 562112.4899 -4.0093 -3.9147 PRESSURE: 8700000 -104.985 -79.5556 144.133 -79.5546 -100.213 108.129 144.132 108.13 14.434 GPRESSURE: 8700000 -77.2133 -67.6771 157.006 -56.3415 -9.95269 88.6629 164.677 130.146 -10.5075 PRESSAVG: 8700000 14.4235 -6.74446 4.51789 -6.74441 21.709 16.644 4.51788 16.644 -35.2292 GPRESSAVG: 8700000 14.5752 -6.95545 4.02385 -6.90826 21.7687 17.1563 4.58384 16.0876 -35.0235 TIMING: 8700000 CPU: 22877.3, 0.00258301/step Wall: 22877.3, 0.00258301/step, 0.932752 hours remaining, 209.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8700000 625.3744 1893.0395 1838.7392 110.3462 -212681.9881 18131.2894 0.0000 0.0000 34335.1041 -155748.0953 297.2416 -190083.1994 -155651.9203 299.2476 -63.5879 -32.5578 562688.6170 0.3011 0.4402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8700000 WRITING COORDINATES TO RESTART FILE AT STEP 8700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22881.4 LDB: ============== END OF LOAD BALANCING =============== 22881.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22881.4 LDB: ============= START OF LOAD BALANCING ============== 22881.7 LDB: Largest compute 5796 load 0.023902 is 20.0% of average load 0.119789 LDB: Average compute 0.001351 is 1.1% of average load 0.119789 LDB: TIME 22881.7 LOAD: AVG 0.119789 MAX 0.166691 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.434 MB LDB: TIME 22881.7 LOAD: AVG 0.119789 MAX 0.166691 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 22881.7 LOAD: AVG 0.119789 MAX 0.166691 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22881.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22881.7 PRESSURE: 8701000 39.9494 19.9054 69.2836 19.9047 145.773 25.6924 69.2838 25.6917 -102.448 GPRESSURE: 8701000 111.781 36.9405 6.14463 42.2733 173.999 69.653 102.49 71.4103 -101.186 PRESSAVG: 8701000 3.84114 -12.8097 -15.5904 -12.8097 17.7807 10.6544 -15.5903 10.6544 -13.6824 GPRESSAVG: 8701000 4.27681 -12.938 -15.3313 -12.4506 17.919 10.3252 -15.8312 10.7807 -13.9089 TIMING: 8701000 CPU: 22880, 0.00265783/step Wall: 22880, 0.00265783/step, 0.959033 hours remaining, 211.917969 MB of memory in use. ENERGY: 8701000 680.6180 1923.0921 1877.1478 111.8526 -212895.6996 18278.3917 0.0000 0.0000 34490.7961 -155533.8013 298.5895 -190024.5974 -155439.8504 299.1113 27.7581 61.5315 561910.0119 2.6465 2.7623 PRESSURE: 8702000 258.597 -120.796 -34.2287 -120.796 -198.076 144.338 -34.228 144.336 263.376 GPRESSURE: 8702000 249.523 -188.505 -101.236 -85.2984 -105.439 184.888 -32.2494 140.364 279.532 PRESSAVG: 8702000 29.5055 -2.67827 -7.02857 -2.67828 -22.6636 33.1282 -7.02859 33.1281 6.57334 GPRESSAVG: 8702000 29.3555 -2.8061 -7.17199 -2.40954 -22.7073 33.5496 -7.0985 32.5182 6.81309 TIMING: 8702000 CPU: 22882.5, 0.00257501/step Wall: 22882.5, 0.00257501/step, 0.928435 hours remaining, 212.246094 MB of memory in use. ENERGY: 8702000 636.9066 1950.7132 1834.3166 95.5303 -213119.5874 18284.1857 0.0000 0.0000 34606.5947 -155711.3403 299.5919 -190317.9350 -155617.6455 299.5794 107.9658 141.2052 560334.7440 4.4717 4.4871 PRESSURE: 8703000 -75.21 -44.4035 100.665 -44.4036 14.3307 -48.6838 100.666 -48.6828 -187.561 GPRESSURE: 8703000 -55.9153 24.4423 153.626 -112.444 37.3964 -72.0088 -44.7089 -26.0143 -118.188 PRESSAVG: 8703000 -31.0978 -9.96922 -0.183734 -9.96923 -26.9432 31.223 -0.183738 31.223 33.2838 GPRESSAVG: 8703000 -30.8918 -9.8059 -0.162573 -10.4582 -27.1377 31.264 -0.18606 31.7479 32.6917 TIMING: 8703000 CPU: 22885.1, 0.00257424/step Wall: 22885.1, 0.00257424/step, 0.92744 hours remaining, 212.246094 MB of memory in use. ENERGY: 8703000 656.8621 1912.0269 1817.8335 105.2197 -212558.4411 17891.4335 0.0000 0.0000 34988.7953 -155186.2702 302.9007 -190175.0655 -155082.1371 299.9867 -82.8133 -45.5689 561897.0472 -8.2524 -8.4459 PRESSURE: 8704000 13.0764 124.112 66.3488 124.114 -200.141 11.6602 66.3491 11.6582 -135.907 GPRESSURE: 8704000 53.4081 143.469 31.5606 157.069 -180.998 -9.43264 87.0145 16.8926 -85.1364 PRESSAVG: 8704000 9.32079 4.40271 4.82981 4.40275 9.7677 19.2428 4.82983 19.2428 10.7454 GPRESSAVG: 8704000 8.94587 4.23931 4.62213 5.04515 10.2171 18.8121 5.08011 19.3568 10.7232 TIMING: 8704000 CPU: 22887.7, 0.0025735/step Wall: 22887.7, 0.0025735/step, 0.926459 hours remaining, 212.246094 MB of memory in use. ENERGY: 8704000 623.8237 1870.9144 1828.0472 114.8634 -212981.2481 17970.4607 0.0000 0.0000 34881.0793 -155692.0595 301.9682 -190573.1388 -155597.6171 300.0298 -107.6575 -70.9089 561466.9678 9.9446 9.9620 LDB: ============= START OF LOAD BALANCING ============== 22891.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22891.7 LDB: =============== DONE WITH MIGRATION ================ 22891.7 LDB: ============= START OF LOAD BALANCING ============== 22892 LDB: Largest compute 5796 load 0.023506 is 19.6% of average load 0.119803 LDB: Average compute 0.001352 is 1.1% of average load 0.119803 LDB: TIME 22892 LOAD: AVG 0.119803 MAX 0.171552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 22892 LOAD: AVG 0.119803 MAX 0.171552 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: TIME 22892 LOAD: AVG 0.119803 MAX 0.171552 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: ============== END OF LOAD BALANCING =============== 22892 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22892 PRESSURE: 8705000 45.691 -143.617 48.3513 -143.616 26.6168 -5.90278 48.352 -5.90279 -131.742 GPRESSURE: 8705000 16.0163 -147.583 87.9428 -146.727 97.7074 -21.5889 79.7282 -51.2523 -65.7673 PRESSAVG: 8705000 32.8314 -5.81378 5.53392 -5.81378 -34.3241 -6.81247 5.53388 -6.81243 -3.61816 GPRESSAVG: 8705000 32.832 -5.62014 5.75557 -5.99412 -34.3889 -6.36978 5.3616 -7.15635 -3.35758 TIMING: 8705000 CPU: 22890.3, 0.00258858/step Wall: 22890.3, 0.00258858/step, 0.931171 hours remaining, 211.347656 MB of memory in use. ENERGY: 8705000 629.7935 1910.6003 1851.4005 98.7463 -212876.9161 18144.2259 0.0000 0.0000 34733.7137 -155508.4357 300.6924 -190242.1495 -155412.4438 299.7650 -19.8113 15.9855 562598.7446 -1.7036 -1.6382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8705000 WRITING COORDINATES TO RESTART FILE AT STEP 8705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8706000 -95.3646 104.514 15.404 104.513 0.50063 63.333 15.4047 63.3313 -31.1116 GPRESSURE: 8706000 -22.8965 61.3617 136.25 60.9793 68.7864 71.9826 4.30799 17.8781 -63.6919 PRESSAVG: 8706000 -3.9772 -6.87908 -8.68565 -6.87911 -5.29608 -22.6453 -8.68565 -22.6453 -13.4288 GPRESSAVG: 8706000 -3.91813 -6.84875 -8.70732 -7.04514 -5.39244 -22.8668 -8.97219 -22.561 -13.4988 TIMING: 8706000 CPU: 22892.9, 0.00259745/step Wall: 22892.9, 0.00259745/step, 0.933639 hours remaining, 211.546875 MB of memory in use. ENERGY: 8706000 646.9435 1867.9911 1824.9425 116.6248 -212842.6665 18054.8759 0.0000 0.0000 34638.2103 -155693.0784 299.8656 -190331.2887 -155601.9179 298.7635 -41.9918 -5.9340 561524.1428 -7.5674 -7.6031 PRESSURE: 8707000 4.16815 84.9825 -86.5129 84.9824 -13.5264 -36.4102 -86.5135 -36.41 -23.874 GPRESSURE: 8707000 39.3073 46.7603 7.64266 43.7359 -6.97271 -42.5434 -252.9 25.7821 32.3663 PRESSAVG: 8707000 22.1261 -14.4082 -12.1887 -14.4082 -9.99813 15.6932 -12.1888 15.6932 -17.5819 GPRESSAVG: 8707000 22.2012 -14.3923 -12.0838 -14.3834 -10.0286 15.3894 -11.925 15.897 -17.766 TIMING: 8707000 CPU: 22895.5, 0.0025834/step Wall: 22895.5, 0.0025834/step, 0.927869 hours remaining, 211.546875 MB of memory in use. ENERGY: 8707000 689.3608 1900.0631 1849.6434 112.5159 -213070.3273 18232.1386 0.0000 0.0000 34712.7342 -155573.8713 300.5108 -190286.6055 -155482.2357 299.9994 -11.0774 21.5669 562185.2457 -1.8180 -1.8645 PRESSURE: 8708000 -332.951 24.8578 -62.6896 24.8568 -209.418 154.859 -62.6903 154.859 -4.9692 GPRESSURE: 8708000 -344.089 6.38069 -62.2928 -42.0446 -92.1533 153.345 -61.0962 168.536 -4.01951 PRESSAVG: 8708000 15.329 -4.9918 6.91713 -4.99179 -10.8556 20.5591 6.91714 20.5591 6.49008 GPRESSAVG: 8708000 15.1805 -4.58584 7.07193 -5.21522 -10.7402 20.4659 6.78097 20.5693 6.54644 TIMING: 8708000 CPU: 22898, 0.00256656/step Wall: 22898, 0.00256656/step, 0.921109 hours remaining, 211.546875 MB of memory in use. ENERGY: 8708000 617.0438 1831.9519 1863.4172 111.3408 -212483.9700 17878.0138 0.0000 0.0000 34634.2797 -155547.9228 299.8316 -190182.2025 -155452.3437 299.3991 -182.4461 -146.7538 561670.7734 3.6545 3.6622 LDB: ============= START OF LOAD BALANCING ============== 22902.1 LDB: ============== END OF LOAD BALANCING =============== 22902.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22902.1 LDB: ============= START OF LOAD BALANCING ============== 22902.3 LDB: Largest compute 5796 load 0.023400 is 19.5% of average load 0.119888 LDB: Average compute 0.001351 is 1.1% of average load 0.119888 LDB: TIME 22902.3 LOAD: AVG 0.119888 MAX 0.168485 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 22902.3 LOAD: AVG 0.119888 MAX 0.168485 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 22902.3 LOAD: AVG 0.119888 MAX 0.168485 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 22902.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22902.3 PRESSURE: 8709000 -73.3745 -8.55521 -132.729 -8.55482 -68.6485 -23.4241 -132.729 -23.4221 -125.267 GPRESSURE: 8709000 -118.393 -84.1855 -155.87 -25.6681 3.40403 -80.498 -132.004 15.9434 -50.6628 PRESSAVG: 8709000 23.283 -24.5265 -32.5734 -24.5265 -18.5731 -11.707 -32.5734 -11.707 4.01476 GPRESSAVG: 8709000 23.1371 -24.7373 -32.6529 -24.4301 -18.4633 -11.4749 -32.3124 -11.8051 3.93031 TIMING: 8709000 CPU: 22900.6, 0.00258868/step Wall: 22900.6, 0.00258868/step, 0.928331 hours remaining, 209.863281 MB of memory in use. ENERGY: 8709000 635.2762 1897.1147 1876.3629 107.0561 -212401.2246 17948.7764 0.0000 0.0000 34379.6479 -155556.9904 297.6273 -189936.6383 -155462.6964 300.2417 -89.0967 -55.2174 563536.7467 2.9082 2.8680 PRESSURE: 8710000 94.031 -29.2672 28.4921 -29.2676 -17.6783 97.8701 28.4935 97.8703 151.35 GPRESSURE: 8710000 216.359 25.0932 22.1436 12.4697 -25.4582 112.032 4.68788 118.027 142.368 PRESSAVG: 8710000 -15.3459 5.26565 -4.82979 5.26566 18.7101 5.18219 -4.82981 5.18217 -8.74489 GPRESSAVG: 8710000 -14.8227 5.31451 -4.94179 5.20748 18.3531 4.94314 -5.07343 4.92138 -8.83919 TIMING: 8710000 CPU: 22903.2, 0.00257976/step Wall: 22903.2, 0.00257976/step, 0.924414 hours remaining, 210.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8710000 705.3733 1822.8629 1837.9628 108.4401 -213082.4302 18301.1151 0.0000 0.0000 34669.9643 -155636.7117 300.1405 -190306.6761 -155538.2622 299.3805 75.9008 111.0897 561201.2444 -1.7935 -1.7696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8710000 WRITING COORDINATES TO RESTART FILE AT STEP 8710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8711000 -20.8839 -60.6563 42.7677 -60.6565 78.0604 131.008 42.7674 131.009 -111.809 GPRESSURE: 8711000 36.3416 -6.00364 29.1707 14.0495 70.049 103.574 33.2429 82.147 -79.984 PRESSAVG: 8711000 -4.05832 -12.1438 -6.39869 -12.1438 9.90407 -1.72138 -6.39873 -1.72137 -8.35587 GPRESSAVG: 8711000 -4.15087 -12.2946 -6.08399 -11.9493 9.90952 -1.70384 -6.60062 -1.72278 -8.38927 TIMING: 8711000 CPU: 22905.9, 0.00264962/step Wall: 22905.9, 0.00264962/step, 0.948712 hours remaining, 210.175781 MB of memory in use. ENERGY: 8711000 644.1195 1861.0020 1849.4023 113.9357 -212734.0296 18189.5976 0.0000 0.0000 34590.8258 -155485.1468 299.4554 -190075.9726 -155380.0983 299.0110 -18.2108 8.8022 563871.2113 -0.8367 -0.8769 PRESSURE: 8712000 -484.465 66.8337 -72.435 66.8346 -124.981 77.7738 -72.4354 77.7755 -234.848 GPRESSURE: 8712000 -406.723 152.008 -59.4518 59.459 -125.366 64.9714 -81.1641 123.019 -210.625 PRESSAVG: 8712000 10.2142 16.4636 8.09531 16.4635 -39.2105 23.0658 8.09533 23.0658 22.211 GPRESSAVG: 8712000 9.96422 16.7322 8.474 16.3435 -38.7578 22.9148 8.05918 23.435 22.1077 TIMING: 8712000 CPU: 22908.4, 0.00257385/step Wall: 22908.4, 0.00257385/step, 0.920867 hours remaining, 210.175781 MB of memory in use. ENERGY: 8712000 654.2549 1834.9373 1846.8424 114.8648 -212607.6229 17779.7712 0.0000 0.0000 34473.3670 -155903.5854 298.4386 -190376.9524 -155800.6000 299.5703 -281.4314 -247.5712 561628.5358 -2.2617 -2.2286 LDB: ============= START OF LOAD BALANCING ============== 22912.4 LDB: ============== END OF LOAD BALANCING =============== 22912.4 LDB: =============== DONE WITH MIGRATION ================ 22912.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22912.7 LDB: Largest compute 5796 load 0.024076 is 20.1% of average load 0.119893 LDB: Average compute 0.001345 is 1.1% of average load 0.119893 LDB: TIME 22912.7 LOAD: AVG 0.119893 MAX 0.173147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.887 MB LDB: TIME 22912.7 LOAD: AVG 0.119893 MAX 0.173147 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: TIME 22912.7 LOAD: AVG 0.119893 MAX 0.173147 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22912.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22912.7 PRESSURE: 8713000 65.7098 -39.011 21.9387 -39.0103 64.8594 98.0033 21.9389 98.0023 146.472 GPRESSURE: 8713000 37.3323 11.5825 44.8699 -45.5118 145.148 58.772 42.7875 134.186 194.984 PRESSAVG: 8713000 -27.1462 -15.3237 5.93008 -15.3237 4.42632 12.3423 5.93008 12.3422 27.7217 GPRESSAVG: 8713000 -26.9804 -15.6508 5.64752 -15.2774 4.17089 12.4716 5.87978 12.4353 27.7061 TIMING: 8713000 CPU: 22911, 0.00258721/step Wall: 22911, 0.00258721/step, 0.924929 hours remaining, 211.144531 MB of memory in use. ENERGY: 8713000 660.6966 1874.8674 1844.8519 111.2221 -213126.8765 18531.7698 0.0000 0.0000 34401.1507 -155702.3181 297.8134 -190103.4687 -155607.9854 299.1975 92.3470 125.8211 564505.0963 1.6672 1.6322 PRESSURE: 8714000 -68.9584 49.1753 93.0541 49.1754 38.575 -63.7227 93.0553 -63.7245 -84.2749 GPRESSURE: 8714000 -6.54959 48.1819 145.253 55.992 30.3831 -133.422 143.438 -12.3078 -36.5521 PRESSAVG: 8714000 -23.3824 -26.4113 -42.3609 -26.4113 -36.3457 -27.359 -42.3609 -27.359 42.0327 GPRESSAVG: 8714000 -23.0903 -25.8728 -42.048 -26.5645 -36.4638 -27.2836 -42.6147 -27.4424 42.0021 TIMING: 8714000 CPU: 22913.6, 0.00257573/step Wall: 22913.6, 0.00257573/step, 0.920109 hours remaining, 211.144531 MB of memory in use. ENERGY: 8714000 632.0763 1879.3334 1862.3916 112.4940 -213073.6211 18114.5926 0.0000 0.0000 34499.9991 -155972.7341 298.6691 -190472.7332 -155883.4993 298.7498 -38.2194 -4.2395 562157.2029 -5.8985 -5.8507 PRESSURE: 8715000 187.698 121.381 -45.7252 121.381 -155.363 50.5047 -45.7253 50.5047 -227.33 GPRESSURE: 8715000 105.568 154.396 -57.8544 75.3371 -85.7488 85.7004 55.5872 59.0362 -92.4932 PRESSAVG: 8715000 -6.06703 31.5153 -10.6344 31.5152 25.1817 6.19487 -10.6344 6.19485 -2.03503 GPRESSAVG: 8715000 -6.21934 31.0883 -10.8826 31.6408 25.0637 6.3231 -10.5842 6.07968 -1.88838 TIMING: 8715000 CPU: 22916.2, 0.00257719/step Wall: 22916.2, 0.00257719/step, 0.919915 hours remaining, 211.144531 MB of memory in use. ENERGY: 8715000 665.8858 1929.2483 1852.0532 110.2139 -212957.8237 18120.0160 0.0000 0.0000 34430.9269 -155849.4797 298.0712 -190280.4066 -155757.8330 298.5040 -64.9985 -24.2248 563269.3917 5.6932 5.6520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8715000 WRITING COORDINATES TO RESTART FILE AT STEP 8715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8716000 -314.317 -51.9415 -53.5904 -51.9422 -130.276 139.84 -53.5921 139.841 -169.923 GPRESSURE: 8716000 -263.467 -108.374 46.1652 19.065 -108.143 137.896 -33.4704 96.7995 -141.578 PRESSAVG: 8716000 -6.20348 -7.97536 -30.5247 -7.97537 -3.12304 -11.9503 -30.5247 -11.9503 5.17501 GPRESSAVG: 8716000 -6.39217 -7.91438 -30.8608 -8.21269 -2.72684 -12.1298 -30.8595 -11.9271 4.94587 TIMING: 8716000 CPU: 22918.8, 0.00261625/step Wall: 22918.8, 0.00261625/step, 0.933131 hours remaining, 211.199219 MB of memory in use. ENERGY: 8716000 667.6151 1874.4107 1821.1208 103.0842 -213135.3882 18135.8320 0.0000 0.0000 34456.1055 -156077.2199 298.2892 -190533.3254 -155981.1664 298.8401 -204.8385 -171.0628 562444.9041 -1.3838 -1.3910 LDB: ============= START OF LOAD BALANCING ============== 22922.8 LDB: ============== END OF LOAD BALANCING =============== 22922.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22922.8 LDB: ============= START OF LOAD BALANCING ============== 22923.1 LDB: Largest compute 5796 load 0.022794 is 19.0% of average load 0.119831 LDB: Average compute 0.001349 is 1.1% of average load 0.119831 LDB: TIME 22923.1 LOAD: AVG 0.119831 MAX 0.171815 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 22923.1 LOAD: AVG 0.119831 MAX 0.171815 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 22923.1 LOAD: AVG 0.119831 MAX 0.171815 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 22923.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22923.1 PRESSURE: 8717000 22.0189 -157.311 202.682 -157.311 93.6482 -23.4754 202.684 -23.4743 9.92556 GPRESSURE: 8717000 37.2152 -133.052 172.683 -173.625 143.007 9.82267 204.584 14.9262 38.5043 PRESSAVG: 8717000 12.703 -3.42752 -15.4634 -3.42752 -28.7714 0.00349657 -15.4634 0.00348395 4.42139 GPRESSAVG: 8717000 12.8183 -3.39774 -15.1246 -3.02159 -28.7406 -0.258709 -15.4691 0.30342 4.58192 TIMING: 8717000 CPU: 22921.4, 0.00259186/step Wall: 22921.4, 0.00259186/step, 0.923708 hours remaining, 211.906250 MB of memory in use. ENERGY: 8717000 607.5320 1884.0049 1853.8092 109.7667 -213270.4593 18224.3355 0.0000 0.0000 34347.5790 -156243.4321 297.3496 -190591.0110 -156146.0594 298.4081 41.8642 72.9087 561347.3033 -3.8823 -3.7801 PRESSURE: 8718000 324.954 38.3744 -240.287 38.3737 65.5528 -106.971 -240.286 -106.971 201.063 GPRESSURE: 8718000 290.855 52.1936 -211.406 99.9357 84.9223 -37.727 -286.631 -159.768 312.109 PRESSAVG: 8718000 16.1759 8.47591 9.70102 8.47588 9.78254 -14.7056 9.70104 -14.7056 -17.8994 GPRESSAVG: 8718000 16.3467 8.38116 9.71586 8.62385 9.57642 -14.5323 9.78541 -15.218 -17.892 TIMING: 8718000 CPU: 22924, 0.00258245/step Wall: 22924, 0.00258245/step, 0.919639 hours remaining, 212.105469 MB of memory in use. ENERGY: 8718000 642.8429 1913.0931 1820.0373 120.7765 -213334.6653 18457.2950 0.0000 0.0000 34537.2307 -155843.3897 298.9915 -190380.6204 -155748.5456 298.2932 197.1900 229.2954 561628.8119 2.6864 2.6770 PRESSURE: 8719000 40.4075 81.4383 304.52 81.4382 25.1931 -98.5479 304.52 -98.5477 177.632 GPRESSURE: 8719000 62.6216 54.781 235.718 92.8791 121.028 -168.76 409.302 -84.7822 160.654 PRESSAVG: 8719000 6.42155 27.4078 -6.55742 27.4078 -24.9504 -17.1483 -6.55741 -17.1484 7.82293 GPRESSAVG: 8719000 6.30416 27.5617 -6.6688 27.2076 -25.0482 -17.2382 -6.28104 -17.2887 8.07658 TIMING: 8719000 CPU: 22926.5, 0.00257305/step Wall: 22926.5, 0.00257305/step, 0.915576 hours remaining, 212.105469 MB of memory in use. ENERGY: 8719000 664.7329 1878.5194 1874.0390 111.7772 -213452.5162 18439.6740 0.0000 0.0000 34466.7643 -156017.0093 298.3814 -190483.7737 -155924.7376 298.3171 81.0777 114.7680 561459.7615 -3.5686 -3.5558 PRESSURE: 8720000 16.9223 33.844 -106.009 33.8448 310.647 -69.9648 -106.01 -69.9654 152.863 GPRESSURE: 8720000 17.2962 39.1014 -89.2962 -40.686 356.19 -3.70609 -76.676 -91.8755 213.702 PRESSAVG: 8720000 -0.209031 -16.6493 -0.718728 -16.6493 -4.9342 4.63189 -0.718735 4.63193 37.4587 GPRESSAVG: 8720000 -0.0997395 -16.885 -0.512382 -16.6339 -4.86745 4.25677 -1.02278 4.67015 37.2485 TIMING: 8720000 CPU: 22929.1, 0.00258473/step Wall: 22929.1, 0.00258473/step, 0.919016 hours remaining, 212.105469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8720000 663.4978 1897.4017 1818.2604 112.7657 -213368.9934 18318.6231 0.0000 0.0000 34294.2576 -156264.1871 296.8880 -190558.4447 -156170.0860 297.9241 160.1440 195.7294 561079.6707 10.7718 10.7604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8720000 WRITING COORDINATES TO RESTART FILE AT STEP 8720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22933.2 LDB: ============== END OF LOAD BALANCING =============== 22933.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22933.2 LDB: ============= START OF LOAD BALANCING ============== 22933.4 LDB: Largest compute 5796 load 0.023150 is 19.3% of average load 0.119802 LDB: Average compute 0.001349 is 1.1% of average load 0.119802 LDB: TIME 22933.4 LOAD: AVG 0.119802 MAX 0.170002 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.41 MB LDB: TIME 22933.4 LOAD: AVG 0.119802 MAX 0.170002 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: TIME 22933.4 LOAD: AVG 0.119802 MAX 0.170002 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22933.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22933.4 PRESSURE: 8721000 291.153 -79.3031 -8.26917 -79.304 29.0021 -47.2804 -8.26891 -47.2804 373.302 GPRESSURE: 8721000 311.913 -33.5874 15.3672 -116.507 70.5176 33.4645 38.0177 -114.571 417.17 PRESSAVG: 8721000 -26.2863 -16.528 -28.5057 -16.528 2.39063 5.84153 -28.5057 5.84153 11.1865 GPRESSAVG: 8721000 -26.1524 -16.7494 -28.4205 -16.5702 2.62027 6.18315 -28.1401 5.89198 10.9562 TIMING: 8721000 CPU: 22931.7, 0.00261076/step Wall: 22931.7, 0.00261076/step, 0.927547 hours remaining, 211.347656 MB of memory in use. ENERGY: 8721000 619.0735 1892.7206 1846.1004 121.9179 -213727.3506 18579.2996 0.0000 0.0000 34728.6903 -155939.5482 300.6489 -190668.2385 -155849.3215 298.4053 231.1525 266.5336 559943.8350 -4.2364 -4.1920 PRESSURE: 8722000 -136.393 32.312 -78.71 32.3126 -204.413 106.421 -78.7105 106.422 -255.784 GPRESSURE: 8722000 -92.3446 86.6674 -66.3115 11.756 -209.176 182.244 -52.2252 98.5986 -197.978 PRESSAVG: 8722000 -34.5423 3.97112 -6.49559 3.97111 10.9897 5.7661 -6.49557 5.76604 7.40229 GPRESSAVG: 8722000 -34.4565 4.12986 -6.41305 4.20183 10.793 5.22977 -7.10337 5.98911 7.66656 TIMING: 8722000 CPU: 22934.3, 0.00258015/step Wall: 22934.3, 0.00258015/step, 0.915955 hours remaining, 211.347656 MB of memory in use. ENERGY: 8722000 597.1699 1877.7238 1836.0646 110.3357 -212621.6242 17825.8916 0.0000 0.0000 34462.5163 -155911.9224 298.3447 -190374.4387 -155818.0549 298.8117 -198.8635 -166.4995 563925.0765 -5.3835 -5.3323 PRESSURE: 8723000 18.2663 -122.077 202.647 -122.077 -80.5187 279.926 202.647 279.925 19.6424 GPRESSURE: 8723000 33.7848 -125.178 187.704 -146.246 -45.4146 226.805 194.539 278.706 57.4312 PRESSAVG: 8723000 43.3589 11.677 -11.6251 11.677 -11.5705 22.1159 -11.625 22.1159 5.88428 GPRESSAVG: 8723000 43.6083 12.0182 -11.5614 11.5565 -11.3846 22.6327 -11.4013 21.5935 5.45592 TIMING: 8723000 CPU: 22936.9, 0.00257404/step Wall: 22936.9, 0.00257404/step, 0.913068 hours remaining, 211.347656 MB of memory in use. ENERGY: 8723000 668.6427 1936.4501 1857.2993 105.8127 -213201.8053 18248.6198 0.0000 0.0000 34488.9022 -155896.0785 298.5731 -190384.9807 -155803.5680 298.8290 -14.2033 15.2671 560200.2267 12.5576 12.5599 PRESSURE: 8724000 -215.851 -0.439397 -85.702 -0.439381 -117.602 -20.8771 -85.7015 -20.8767 -159.742 GPRESSURE: 8724000 -191.008 33.3073 -73.0589 -7.29821 -97.6919 15.3818 -66.9681 -43.2699 -106.376 PRESSAVG: 8724000 27.6444 24.4609 9.86085 24.461 -29.1154 -25.5095 9.86088 -25.5095 8.19257 GPRESSAVG: 8724000 27.1847 24.5922 9.50123 24.3775 -29.1234 -25.2435 9.87899 -25.5576 8.50791 TIMING: 8724000 CPU: 22939.4, 0.00256793/step Wall: 22939.4, 0.00256793/step, 0.910189 hours remaining, 211.347656 MB of memory in use. ENERGY: 8724000 636.4682 1924.7302 1833.8536 97.9280 -212880.6579 18040.5043 0.0000 0.0000 34439.7980 -155907.3757 298.1480 -190347.1736 -155807.4931 299.0869 -164.3983 -131.6920 562588.4516 2.2405 2.1897 LDB: ============= START OF LOAD BALANCING ============== 22943.5 LDB: ============== END OF LOAD BALANCING =============== 22943.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22943.5 LDB: ============= START OF LOAD BALANCING ============== 22943.7 LDB: Largest compute 5796 load 0.022427 is 18.7% of average load 0.119797 LDB: Average compute 0.001353 is 1.1% of average load 0.119797 LDB: TIME 22943.7 LOAD: AVG 0.119797 MAX 0.170337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.898 MB LDB: TIME 22943.7 LOAD: AVG 0.119797 MAX 0.170337 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: TIME 22943.7 LOAD: AVG 0.119797 MAX 0.170337 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22943.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22943.7 PRESSURE: 8725000 292.598 42.8424 -0.0986537 42.8424 173.918 129.794 -0.0993177 129.793 55.0771 GPRESSURE: 8725000 299.706 30.1823 79.13 74.4854 187.368 155.758 57.438 190.322 127.268 PRESSAVG: 8725000 6.94261 10.2381 17.1956 10.2381 -7.61771 -31.3162 17.1956 -31.3162 10.8334 GPRESSAVG: 8725000 7.35504 10.3152 17.4537 10.3941 -7.71192 -31.5643 17.2771 -31.1432 10.9286 TIMING: 8725000 CPU: 22942, 0.00258238/step Wall: 22942, 0.00258238/step, 0.914592 hours remaining, 210.375000 MB of memory in use. ENERGY: 8725000 637.5019 1946.6203 1838.0802 107.5217 -213117.1947 18428.6003 0.0000 0.0000 34082.1614 -156076.7090 295.0519 -190158.8704 -155989.0225 298.6736 173.8646 204.7807 560980.7517 3.3861 3.5239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8725000 WRITING COORDINATES TO RESTART FILE AT STEP 8725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8726000 -218.061 -9.53554 -288.93 -9.53495 -23.997 -2.74438 -288.93 -2.74459 -183.418 GPRESSURE: 8726000 -170.113 9.23543 -245.286 -24.7591 -8.4797 74.7071 -325.503 -80.3007 -144.139 PRESSAVG: 8726000 -0.556534 40.9391 -1.95382 40.9391 4.60854 -16.5277 -1.95381 -16.5277 -9.37813 GPRESSAVG: 8726000 -0.818224 40.6558 -2.26787 41.0142 4.88928 -16.2056 -1.71811 -16.6024 -9.52949 TIMING: 8726000 CPU: 22944.8, 0.00275059/step Wall: 22944.8, 0.00275059/step, 0.973405 hours remaining, 210.617188 MB of memory in use. ENERGY: 8726000 670.7931 1914.0984 1844.3317 105.4824 -212904.3404 18053.3064 0.0000 0.0000 34297.1526 -156019.1758 296.9131 -190316.3284 -155922.2329 298.6385 -141.8253 -107.5770 561784.8902 -1.7754 -1.8195 PRESSURE: 8727000 -253.579 -137.37 22.8456 -137.371 113.932 -89.8065 22.8457 -89.8084 68.1287 GPRESSURE: 8727000 -180.495 -103.356 70.7372 -63.3661 124.613 -176.856 -105.665 -52.139 91.8837 PRESSAVG: 8727000 -8.99668 9.83682 7.81989 9.83683 5.50811 23.9012 7.81988 23.9012 13.9783 GPRESSAVG: 8727000 -8.76654 9.82658 8.1412 9.77692 5.29541 23.3686 7.09081 24.3989 14.1053 TIMING: 8727000 CPU: 22947.4, 0.00257679/step Wall: 22947.4, 0.00257679/step, 0.91118 hours remaining, 210.617188 MB of memory in use. ENERGY: 8727000 649.2580 1866.5591 1857.9137 110.2698 -213067.2146 18148.8643 0.0000 0.0000 34585.0745 -155849.2753 299.4056 -190434.3498 -155756.0204 298.8817 -23.8394 12.0004 560368.1573 3.4966 3.5447 PRESSURE: 8728000 -148.44 135.194 115.777 135.195 -57.2591 94.2789 115.776 94.2791 -32.5551 GPRESSURE: 8728000 -131.563 147.732 132.064 103.849 -46.9697 90.9777 90.5401 112.111 37.1253 PRESSAVG: 8728000 15.9085 4.02976 11.8274 4.02978 -21.0717 -17.2691 11.8274 -17.2691 34.2429 GPRESSAVG: 8728000 16.062 4.45923 11.4669 3.79934 -21.2083 -17.0713 12.2257 -17.5437 34.2956 TIMING: 8728000 CPU: 22949.9, 0.00256867/step Wall: 22949.9, 0.00256867/step, 0.907596 hours remaining, 210.617188 MB of memory in use. ENERGY: 8728000 670.4734 1855.2088 1840.7969 114.6803 -212657.1354 18159.5014 0.0000 0.0000 34479.1036 -155537.3711 298.4882 -190016.4747 -155436.4238 298.9115 -79.4181 -47.1356 562921.8806 9.6932 9.7164 LDB: ============= START OF LOAD BALANCING ============== 22953.9 LDB: ============== END OF LOAD BALANCING =============== 22953.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22953.9 LDB: ============= START OF LOAD BALANCING ============== 22954.2 LDB: Largest compute 5796 load 0.023580 is 19.7% of average load 0.119859 LDB: Average compute 0.001348 is 1.1% of average load 0.119859 LDB: TIME 22954.2 LOAD: AVG 0.119859 MAX 0.169076 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.07 MB LDB: TIME 22954.2 LOAD: AVG 0.119859 MAX 0.169076 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: TIME 22954.2 LOAD: AVG 0.119859 MAX 0.169076 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: ============== END OF LOAD BALANCING =============== 22954.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22954.2 PRESSURE: 8729000 -214.653 43.0138 163.943 43.0134 -258.324 -12.1591 163.943 -12.1588 -286.893 GPRESSURE: 8729000 -209.465 -28.5261 139.789 56.759 -212.785 -11.7488 121.902 -59.6307 -225.589 PRESSAVG: 8729000 13.34 23.4204 18.2266 23.4204 -9.76546 -1.62464 18.2266 -1.6246 21.0658 GPRESSAVG: 8729000 13.2464 23.1332 18.4367 24.0717 -9.71591 -1.48304 18.003 -1.58629 21.249 TIMING: 8729000 CPU: 22952.5, 0.00257881/step Wall: 22952.5, 0.00257881/step, 0.910463 hours remaining, 209.660156 MB of memory in use. ENERGY: 8729000 664.6086 1905.8101 1850.3340 117.2264 -212172.5612 17588.8394 0.0000 0.0000 34819.6297 -155226.1129 301.4362 -190045.7426 -155124.0086 300.2373 -253.2903 -215.9462 562496.7651 8.2134 8.2598 PRESSURE: 8730000 -93.8747 -33.4471 9.38198 -33.4474 241.446 -56.7387 9.38252 -56.7391 80.9143 GPRESSURE: 8730000 -45.4413 20.8846 71.6608 -41.945 256.115 -86.3949 -65.4106 -17.3183 127.597 PRESSAVG: 8730000 -8.02071 13.9178 5.7135 13.9178 -4.52174 1.49186 5.71349 1.49188 3.37749 GPRESSAVG: 8730000 -8.05748 13.9635 5.49776 13.4309 -4.40093 1.70591 6.47538 1.63323 3.48659 TIMING: 8730000 CPU: 22955.1, 0.00257533/step Wall: 22955.1, 0.00257533/step, 0.90852 hours remaining, 209.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8730000 679.1613 1948.6281 1836.0936 107.8699 -212768.2850 18098.0160 0.0000 0.0000 34793.1232 -155305.3928 301.2067 -190098.5160 -155222.8525 300.4784 76.1619 112.7570 560945.9265 -3.0550 -2.9906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8730000 WRITING COORDINATES TO RESTART FILE AT STEP 8730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8731000 -207.477 -85.727 11.8011 -85.7292 -164.416 75.5859 11.8 75.5858 -128.648 GPRESSURE: 8731000 -229.734 -100.311 2.11204 -33.3215 -97.8517 86.7175 -1.37315 -83.2144 -85.5742 PRESSAVG: 8731000 -9.6057 -35.042 15.8015 -35.042 -5.10717 15.7305 15.8015 15.7305 35.9369 GPRESSAVG: 8731000 -9.58838 -34.9629 15.6109 -34.7752 -5.49578 15.8189 16.2419 15.563 36.0532 TIMING: 8731000 CPU: 22957.9, 0.002833/step Wall: 22957.9, 0.002833/step, 0.998631 hours remaining, 209.660156 MB of memory in use. ENERGY: 8731000 656.2186 1921.9166 1841.5991 109.1860 -212795.5889 17920.7115 0.0000 0.0000 34936.5447 -155409.4125 302.4484 -190345.9571 -155315.3427 300.8932 -166.8470 -137.7198 562291.6000 7.0747 6.9897 PRESSURE: 8732000 -14.3271 -41.6325 137.766 -41.6321 121.853 -47.9665 137.765 -47.9638 83.5485 GPRESSURE: 8732000 49.4379 -28.5028 -29.0878 -2.99873 137.581 -107.631 179.614 -97.8823 107.586 PRESSAVG: 8732000 0.354342 37.1689 25.6733 37.1689 -10.9761 25.4475 25.6733 25.4475 10.3723 GPRESSAVG: 8732000 0.76854 37.0775 26.0354 36.9337 -11.1858 25.2516 24.774 25.8258 10.1805 TIMING: 8732000 CPU: 22960.5, 0.0025813/step Wall: 22960.5, 0.0025813/step, 0.909191 hours remaining, 209.660156 MB of memory in use. ENERGY: 8732000 650.6861 1930.5944 1849.5662 108.9803 -212614.7338 18113.0706 0.0000 0.0000 34692.2403 -155269.5958 300.3334 -189961.8361 -155172.8909 300.2363 63.6913 98.2015 561722.5562 -0.0832 -0.0789 LDB: ============= START OF LOAD BALANCING ============== 22964.5 LDB: ============== END OF LOAD BALANCING =============== 22964.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22964.5 LDB: ============= START OF LOAD BALANCING ============== 22964.8 LDB: Largest compute 5796 load 0.021695 is 18.1% of average load 0.119780 LDB: Average compute 0.001342 is 1.1% of average load 0.119780 LDB: TIME 22964.8 LOAD: AVG 0.11978 MAX 0.175114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.363 MB LDB: TIME 22964.8 LOAD: AVG 0.11978 MAX 0.175114 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: TIME 22964.8 LOAD: AVG 0.11978 MAX 0.175114 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22964.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22964.8 PRESSURE: 8733000 79.7093 -32.5978 -90.4221 -32.5973 219.367 -12.3791 -90.4216 -12.3787 -146.687 GPRESSURE: 8733000 151.359 -83.0457 -98.3963 31.5871 228.824 -39.029 -46.5464 16.1477 -125.633 PRESSAVG: 8733000 -30.9712 -2.02127 34.9319 -2.02129 23.2304 -24.6096 34.9319 -24.6096 -1.58261 GPRESSAVG: 8733000 -31.186 -2.38022 34.8628 -1.80604 23.2735 -24.5923 34.9102 -24.8244 -1.41913 TIMING: 8733000 CPU: 22963.1, 0.00258523/step Wall: 22963.1, 0.00258523/step, 0.909857 hours remaining, 211.253906 MB of memory in use. ENERGY: 8733000 625.5918 1906.7684 1828.6741 112.6080 -212543.4708 18023.2245 0.0000 0.0000 34700.4386 -155346.1654 300.4044 -190046.6040 -155251.9820 300.5629 50.7966 84.8499 562048.7044 -3.1078 -3.1106 PRESSURE: 8734000 -136.266 140.986 -108.426 140.986 38.7872 -134.875 -108.426 -134.876 223.059 GPRESSURE: 8734000 -93.8616 217.217 -123.512 62.2474 70.2964 -147.171 -111.471 -132.63 223.201 PRESSAVG: 8734000 -27.9797 27.4773 -10.8656 27.4773 29.337 31.7863 -10.8656 31.7863 0.893192 GPRESSAVG: 8734000 -27.8731 27.9032 -10.5306 27.2341 29.3066 31.6873 -10.7872 31.9675 0.773653 TIMING: 8734000 CPU: 22965.7, 0.00260176/step Wall: 22965.7, 0.00260176/step, 0.914952 hours remaining, 211.457031 MB of memory in use. ENERGY: 8734000 603.3258 1883.0442 1850.2696 115.7773 -212631.0075 18038.8096 0.0000 0.0000 34612.8211 -155526.9599 299.6459 -190139.7810 -155433.9882 300.0306 41.8600 66.5453 562773.5384 0.7502 0.7357 PRESSURE: 8735000 -102.835 -58.1647 -54.6564 -58.1648 62.7029 155.185 -54.656 155.186 34.7642 GPRESSURE: 8735000 -43.7927 -133.277 -36.2146 -12.2623 87.2804 116.943 -78.5743 125.843 55.1395 PRESSAVG: 8735000 11.4122 -15.442 -1.25857 -15.442 23.5191 3.6852 -1.25861 3.68511 -22.0385 GPRESSAVG: 8735000 11.5268 -15.3441 -0.995091 -15.5601 23.3998 4.05481 -1.76179 3.81208 -22.073 TIMING: 8735000 CPU: 22968.3, 0.00257818/step Wall: 22968.3, 0.00257818/step, 0.905944 hours remaining, 211.457031 MB of memory in use. ENERGY: 8735000 658.2513 1895.8308 1831.3964 108.9093 -212463.4418 17892.4448 0.0000 0.0000 34746.3050 -155330.3042 300.8014 -190076.6092 -155240.2824 299.9093 -1.7893 32.8757 561633.6839 4.2976 4.2846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8735000 WRITING COORDINATES TO RESTART FILE AT STEP 8735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8736000 -186.167 118.776 -118.271 118.775 75.859 3.38662 -118.27 3.38782 -162.696 GPRESSURE: 8736000 -159.546 132.865 -112.672 122.353 90.9933 -34.6229 -95.7808 105.118 -106.663 PRESSAVG: 8736000 13.3526 -33.8861 -2.19593 -33.886 12.5841 8.31193 -2.19597 8.3119 -15.4189 GPRESSAVG: 8736000 13.2631 -34.1349 -1.84197 -33.6769 12.7038 8.26658 -2.19211 8.35478 -15.5726 TIMING: 8736000 CPU: 22970.9, 0.00259873/step Wall: 22970.9, 0.00259873/step, 0.912445 hours remaining, 211.457031 MB of memory in use. ENERGY: 8736000 642.6181 1936.6590 1812.5535 118.1422 -212397.2725 18046.9418 0.0000 0.0000 34635.7537 -155204.6043 299.8444 -189840.3580 -155100.2043 300.9708 -91.0012 -58.4053 562893.6115 3.5059 3.4648 LDB: ============= START OF LOAD BALANCING ============== 22974.9 LDB: ============== END OF LOAD BALANCING =============== 22974.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22974.9 LDB: ============= START OF LOAD BALANCING ============== 22975.1 LDB: Largest compute 5796 load 0.023627 is 19.7% of average load 0.119846 LDB: Average compute 0.001354 is 1.1% of average load 0.119846 LDB: TIME 22975.1 LOAD: AVG 0.119846 MAX 0.16655 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 22975.1 LOAD: AVG 0.119846 MAX 0.16655 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: TIME 22975.1 LOAD: AVG 0.119846 MAX 0.16655 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: ============== END OF LOAD BALANCING =============== 22975.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22975.1 PRESSURE: 8737000 239.959 -62.6494 -197.012 -62.6505 -170.687 131.096 -197.012 131.097 165.606 GPRESSURE: 8737000 252.345 -54.5621 -113.218 -122.894 -93.7072 79.3863 -259.226 44.9549 168.911 PRESSAVG: 8737000 -30.4649 -2.8337 20.4649 -2.83369 5.77524 10.0805 20.4649 10.0805 14.4203 GPRESSAVG: 8737000 -30.0701 -2.97433 19.9684 -2.87005 5.6496 9.86037 20.8331 10.1413 14.2516 TIMING: 8737000 CPU: 22973.4, 0.00259225/step Wall: 22973.4, 0.00259225/step, 0.909448 hours remaining, 210.578125 MB of memory in use. ENERGY: 8737000 629.4996 1906.4308 1849.7734 111.6710 -212485.5440 18038.2367 0.0000 0.0000 34801.7354 -155148.1971 301.2813 -189949.9325 -155055.1666 300.8600 78.2923 109.1827 562042.7836 -3.4231 -3.3896 PRESSURE: 8738000 -26.7054 26.5673 17.2595 26.567 -134.154 117.284 17.2587 117.284 -96.2099 GPRESSURE: 8738000 -22.8573 49.951 -1.83007 -7.60375 -52.7519 203.917 -53.2477 97.5628 -83.4247 PRESSAVG: 8738000 27.6954 -24.675 34.8025 -24.675 -49.1039 3.80584 34.8025 3.80583 11.1532 GPRESSAVG: 8738000 27.4688 -25.0764 35.1416 -24.5205 -49.1315 3.98884 34.6464 3.52845 11.5869 TIMING: 8738000 CPU: 22976, 0.00257033/step Wall: 22976, 0.00257033/step, 0.901044 hours remaining, 210.777344 MB of memory in use. ENERGY: 8738000 650.2377 1870.8124 1852.9945 104.3507 -212578.7466 17935.9033 0.0000 0.0000 34614.7503 -155549.6977 299.6626 -190164.4480 -155455.3981 300.3318 -85.6897 -53.0113 563312.0325 -3.4184 -3.3586 PRESSURE: 8739000 -19.2923 26.2182 26.6902 26.2185 -374.056 -72.0299 26.6909 -72.0301 -134.184 GPRESSURE: 8739000 -71.2692 -71.4918 82.2174 38.0962 -321.227 -128.788 56.6787 -101.593 -31.0083 PRESSAVG: 8739000 2.33717 -4.54469 -15.766 -4.54467 11.1078 13.5909 -15.766 13.5909 8.30905 GPRESSAVG: 8739000 2.27627 -4.30713 -15.9528 -4.7149 11.4109 13.7755 -15.7096 13.4789 8.20752 TIMING: 8739000 CPU: 22978.6, 0.00256658/step Wall: 22978.6, 0.00256658/step, 0.899016 hours remaining, 210.777344 MB of memory in use. ENERGY: 8739000 660.0859 1841.1695 1860.8033 105.6433 -212899.1692 17985.8018 0.0000 0.0000 34486.1734 -155959.4920 298.5495 -190445.6654 -155859.7987 299.1837 -175.8443 -141.1682 561926.7817 7.2513 7.2982 PRESSURE: 8740000 0.577019 29.0372 -42.4529 29.0377 48.1278 466.703 -42.4541 466.703 -66.737 GPRESSURE: 8740000 -6.28422 54.8974 35.5561 43.5234 79.5602 487.037 -98.699 376.254 3.03808 PRESSAVG: 8740000 -0.366325 24.3541 -13.6937 24.354 3.50104 41.631 -13.6937 41.631 2.5458 GPRESSAVG: 8740000 -0.272401 24.6377 -13.2806 24.652 3.56636 41.5845 -14.0437 42.0085 2.35177 TIMING: 8740000 CPU: 22981.2, 0.00256862/step Wall: 22981.2, 0.00256862/step, 0.899017 hours remaining, 210.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8740000 613.2796 1876.7306 1863.6907 92.4925 -213019.6733 18138.2793 0.0000 0.0000 34496.3257 -155938.8750 298.6373 -190435.2007 -155848.4661 298.2869 -6.0107 25.4380 562798.9502 1.8935 1.8819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8740000 WRITING COORDINATES TO RESTART FILE AT STEP 8740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22985.3 LDB: ============== END OF LOAD BALANCING =============== 22985.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22985.3 LDB: ============= START OF LOAD BALANCING ============== 22985.5 LDB: Largest compute 5796 load 0.022981 is 19.2% of average load 0.119852 LDB: Average compute 0.001348 is 1.1% of average load 0.119852 LDB: TIME 22985.5 LOAD: AVG 0.119852 MAX 0.168269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 22985.5 LOAD: AVG 0.119852 MAX 0.168269 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 22985.5 LOAD: AVG 0.119852 MAX 0.168269 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: ============== END OF LOAD BALANCING =============== 22985.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22985.5 PRESSURE: 8741000 -74.5538 52.4055 -169.225 52.4055 118.493 -128.659 -169.226 -128.658 -7.32782 GPRESSURE: 8741000 -66.0769 -47.59 -122.978 -40.0873 177.44 -144.95 -244.146 -202.321 27.4657 PRESSAVG: 8741000 -0.0915094 0.930143 -10.1814 0.930131 -28.3627 32.7793 -10.1814 32.7793 12.861 GPRESSAVG: 8741000 0.223494 0.663855 -10.6369 0.622235 -28.4638 32.5521 -9.75962 32.4931 12.6317 TIMING: 8741000 CPU: 22983.8, 0.00267279/step Wall: 22983.8, 0.00267279/step, 0.934733 hours remaining, 210.578125 MB of memory in use. ENERGY: 8741000 626.4242 1879.2061 1854.5756 114.3134 -213150.5166 18291.3811 0.0000 0.0000 34212.5392 -156172.0771 296.1806 -190384.6163 -156080.6424 297.9268 12.2037 46.2764 562755.6070 -5.1978 -5.2029 PRESSURE: 8742000 -147.275 -126.83 143.1 -126.829 38.0507 -53.1715 143.099 -53.1695 37.122 GPRESSURE: 8742000 -81.2484 -92.1747 113.837 -131.247 68.0867 -86.1953 152.165 -27.4067 38.814 PRESSAVG: 8742000 -11.6456 -2.67259 14.3592 -2.67261 -7.3329 -1.82718 14.3592 -1.8272 13.474 GPRESSAVG: 8742000 -11.7197 -2.50102 14.1542 -2.79829 -7.43605 -1.73357 14.3626 -2.20907 13.8291 TIMING: 8742000 CPU: 22986.4, 0.00256672/step Wall: 22986.4, 0.00256672/step, 0.896925 hours remaining, 210.781250 MB of memory in use. ENERGY: 8742000 624.0492 1893.8889 1860.2241 101.1139 -213284.0244 18264.4096 0.0000 0.0000 34392.7467 -156147.5919 297.7407 -190540.3386 -156049.4802 298.1415 -24.0340 8.5508 563001.4692 -1.8348 -1.7756 PRESSURE: 8743000 -75.1311 -30.467 -106.948 -30.4671 -145.413 -93.905 -106.948 -93.9051 31.6541 GPRESSURE: 8743000 -45.6944 -55.381 -87.3054 12.3529 -94.4105 -31.0498 -113.378 -238.81 49.1601 PRESSAVG: 8743000 3.95931 11.174 14.5153 11.174 9.09471 -4.16179 14.5153 -4.16184 -4.27321 GPRESSAVG: 8743000 4.04566 10.9949 14.4117 11.2453 9.0352 -3.95928 14.6788 -3.98667 -4.39865 TIMING: 8743000 CPU: 22989, 0.00256838/step Wall: 22989, 0.00256838/step, 0.896791 hours remaining, 210.781250 MB of memory in use. ENERGY: 8743000 648.5257 1916.7778 1850.7183 109.8040 -213119.1372 18100.2591 0.0000 0.0000 34541.9472 -155951.1052 299.0323 -190493.0524 -155857.4466 297.7586 -62.9634 -30.3150 561060.5033 2.9269 2.8941 PRESSURE: 8744000 66.4101 -181.205 164.845 -181.204 -1.80969 -47.0417 164.844 -47.0428 366.909 GPRESSURE: 8744000 146.299 -109.07 175.118 -259.46 60.9988 -27.4462 67.6989 -68.2583 309.633 PRESSAVG: 8744000 -31.6703 12.1702 -22.6039 12.1702 -12.4483 11.4958 -22.6039 11.4958 32.026 GPRESSAVG: 8744000 -31.6733 12.3888 -22.0741 12.262 -12.2261 11.0471 -23.181 12.0656 31.7177 TIMING: 8744000 CPU: 22991.5, 0.00257296/step Wall: 22991.5, 0.00257296/step, 0.897676 hours remaining, 210.781250 MB of memory in use. ENERGY: 8744000 609.3793 1930.3490 1858.6098 111.9710 -213703.4767 18480.5411 0.0000 0.0000 34606.5302 -156106.0963 299.5914 -190712.6264 -156017.7355 298.1779 143.8364 172.3103 561307.0579 -4.0309 -4.0605 LDB: ============= START OF LOAD BALANCING ============== 22995.6 LDB: ============== END OF LOAD BALANCING =============== 22995.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22995.6 LDB: ============= START OF LOAD BALANCING ============== 22995.8 LDB: Largest compute 5796 load 0.021715 is 18.1% of average load 0.119870 LDB: Average compute 0.001353 is 1.1% of average load 0.119870 LDB: TIME 22995.8 LOAD: AVG 0.11987 MAX 0.17095 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 22995.8 LOAD: AVG 0.11987 MAX 0.17095 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 22995.8 LOAD: AVG 0.11987 MAX 0.17095 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22995.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22995.8 PRESSURE: 8745000 -178.097 -74.6579 -91.1596 -74.6586 -138.282 59.134 -91.1607 59.1344 -167.576 GPRESSURE: 8745000 -159.576 5.8962 -100.436 -142.568 -98.1017 179.545 -62.0338 2.85145 -142.602 PRESSAVG: 8745000 15.0599 -10.7536 -8.82424 -10.7536 23.6675 -2.74438 -8.82427 -2.74436 -33.2628 GPRESSAVG: 8745000 14.8522 -11.0815 -9.01106 -10.8554 23.6221 -2.69542 -8.54791 -2.69424 -33.0062 TIMING: 8745000 CPU: 22994.1, 0.00258371/step Wall: 22994.1, 0.00258371/step, 0.900711 hours remaining, 210.871094 MB of memory in use. ENERGY: 8745000 671.9489 1895.2235 1843.4352 116.8267 -212828.6509 17953.7394 0.0000 0.0000 34536.9808 -155810.4965 298.9893 -190347.4773 -155712.4711 298.7294 -161.3183 -133.4267 561247.4602 1.8215 1.8227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8745000 WRITING COORDINATES TO RESTART FILE AT STEP 8745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8746000 -310.412 68.1069 107.233 68.1074 -104.398 105.802 107.233 105.803 -63.8514 GPRESSURE: 8746000 -303.917 24.9152 92.5929 0.425733 -103.227 124.306 62.1611 162.577 26.5279 PRESSAVG: 8746000 11.2806 5.0162 12.1816 5.01618 -17.8552 2.59484 12.1817 2.59482 18.1509 GPRESSAVG: 8746000 11.0441 4.90134 12.4588 5.12519 -17.9009 2.49119 12.1017 2.50488 18.3836 TIMING: 8746000 CPU: 22996.7, 0.00262532/step Wall: 22996.7, 0.00262532/step, 0.914487 hours remaining, 211.074219 MB of memory in use. ENERGY: 8746000 603.8122 1891.1221 1834.6162 106.8645 -213086.0185 18031.8346 0.0000 0.0000 34428.8803 -156188.8887 298.0535 -190617.7690 -156087.2101 298.7793 -159.5539 -126.8721 560500.6637 3.8588 3.8422 PRESSURE: 8747000 -108.127 -237.302 -181.492 -237.302 -103.798 79.6903 -181.494 79.6897 -77.9466 GPRESSURE: 8747000 -69.9993 -263.413 -181.068 -188.333 -39.0713 12.5067 -132.861 90.574 -88.9821 PRESSAVG: 8747000 -18.9557 22.4103 14.0039 22.4103 21.016 6.10374 14.0039 6.10373 -1.32213 GPRESSAVG: 8747000 -18.5101 22.7086 13.6928 22.4067 21.0214 6.13079 14.1734 6.31146 -1.53071 TIMING: 8747000 CPU: 22999.3, 0.00257311/step Wall: 22999.3, 0.00257311/step, 0.895584 hours remaining, 211.074219 MB of memory in use. ENERGY: 8747000 645.5586 1897.4356 1858.3095 120.0343 -213095.1522 18130.6317 0.0000 0.0000 34471.7515 -155971.4310 298.4246 -190443.1825 -155870.1701 298.3684 -96.6240 -66.0176 563099.4158 0.2461 0.3269 PRESSURE: 8748000 92.4006 196.437 -38.7307 196.437 109.575 -154.136 -38.7319 -154.137 51.8068 GPRESSURE: 8748000 111.211 160.372 -104.876 237.203 188.595 -162.673 19.1882 -116.567 49.8533 PRESSAVG: 8748000 -0.789118 18.147 -8.32416 18.147 -0.442179 5.4904 -8.32413 5.49041 7.16769 GPRESSAVG: 8748000 -0.84292 18.0811 -8.25759 18.4628 -0.363202 5.21707 -8.03619 5.90113 6.95217 TIMING: 8748000 CPU: 23001.9, 0.00257845/step Wall: 23001.9, 0.00257845/step, 0.896726 hours remaining, 211.074219 MB of memory in use. ENERGY: 8748000 592.3264 1861.6853 1854.4314 113.9006 -213059.3174 18161.0593 0.0000 0.0000 34518.5845 -155957.3300 298.8300 -190475.9146 -155865.0457 298.7486 84.5940 116.5531 560365.9266 1.9788 1.9154 LDB: ============= START OF LOAD BALANCING ============== 23005.9 LDB: ============== END OF LOAD BALANCING =============== 23005.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23005.9 LDB: ============= START OF LOAD BALANCING ============== 23006.2 LDB: Largest compute 5796 load 0.022463 is 18.7% of average load 0.119823 LDB: Average compute 0.001350 is 1.1% of average load 0.119823 LDB: TIME 23006.2 LOAD: AVG 0.119823 MAX 0.17254 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 23006.2 LOAD: AVG 0.119823 MAX 0.17254 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: TIME 23006.2 LOAD: AVG 0.119823 MAX 0.17254 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: ============== END OF LOAD BALANCING =============== 23006.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23006.2 PRESSURE: 8749000 -114.876 117.404 -102.1 117.405 56.5632 -0.106965 -102.099 -0.106909 -263.106 GPRESSURE: 8749000 -31.4711 129.623 -42.738 77.1029 8.34301 113.223 -200.694 -31.6304 -205.114 PRESSAVG: 8749000 -4.32534 19.6278 -10.5697 19.6278 16.3754 -33.7326 -10.5697 -33.7326 2.94724 GPRESSAVG: 8749000 -4.59204 19.4045 -10.6385 19.7196 16.2129 -33.6593 -11.2029 -33.8292 3.07525 TIMING: 8749000 CPU: 23004.5, 0.00258685/step Wall: 23004.5, 0.00258685/step, 0.898929 hours remaining, 211.597656 MB of memory in use. ENERGY: 8749000 685.0841 1902.1296 1850.1899 109.0692 -212981.5290 18175.3478 0.0000 0.0000 34524.8152 -155734.8930 298.8840 -190259.7083 -155639.0616 298.9922 -107.1394 -76.0807 562970.9518 4.9991 4.8987 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8750000 WRITING COORDINATES TO RESTART FILE AT STEP 8750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8750000 -73.5324 84.1559 211.521 84.1556 34.4809 -44.9329 211.52 -44.9315 -197.751 GPRESSURE: 8750000 5.5088 45.5534 152.204 134.947 69.6144 -48.2633 241.991 -113.996 -193.121 PRESSAVG: 8750000 -5.72836 32.4965 -8.03839 32.4964 1.70145 0.581092 -8.03834 0.581113 17.6859 GPRESSAVG: 8750000 -5.59 32.484 -7.90456 32.082 1.78202 1.24624 -7.5674 -0.362013 17.7925 TIMING: 8750000 CPU: 23007.1, 0.00259382/step Wall: 23007.1, 0.00259382/step, 0.900633 hours remaining, 211.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8750000 659.9089 1883.7396 1852.6696 105.5442 -212858.3966 17999.6289 0.0000 0.0000 34424.1213 -155932.7841 298.0123 -190356.9054 -155840.6558 298.6894 -78.9341 -39.3327 560277.0195 4.5530 4.6615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8750000 PRESSURE: 8751000 -36.9383 53.0188 153.172 53.0169 -76.3859 -17.9958 153.172 -17.9961 96.2101 GPRESSURE: 8751000 -44.8892 27.3961 172.549 82.6811 8.1156 -19.1298 167.052 0.794606 118.358 PRESSAVG: 8751000 -15.2682 34.3141 1.84824 34.3141 -12.8158 11.1104 1.84827 11.1104 9.98748 GPRESSAVG: 8751000 -15.3085 33.982 1.83244 34.3044 -12.7831 10.4873 2.00238 11.6821 10.1403 TIMING: 8751000 CPU: 23009.7, 0.00257471/step Wall: 23009.7, 0.00257471/step, 0.893282 hours remaining, 211.597656 MB of memory in use. ENERGY: 8751000 628.1391 1886.6979 1835.2604 113.2999 -213612.8771 18368.6213 0.0000 0.0000 34832.0945 -155948.7640 301.5441 -190780.8585 -155854.7846 298.6331 -5.7047 27.1949 562311.7245 -6.0322 -5.9838 PRESSURE: 8752000 443.072 -96.6427 -69.2301 -96.6418 132.473 -25.7627 -69.2312 -25.7603 -37.4739 GPRESSURE: 8752000 432.822 -6.55266 -146.482 -19.4449 175.336 -100.765 -3.73183 55.709 39.3958 PRESSAVG: 8752000 -17.4094 -3.88053 45.655 -3.8805 21.9365 -11.1527 45.655 -11.1527 -3.74026 GPRESSAVG: 8752000 -17.4594 -3.17974 45.3169 -3.94734 22.1065 -10.872 45.5714 -11.2706 -3.64936 TIMING: 8752000 CPU: 23012.2, 0.00256841/step Wall: 23012.2, 0.00256841/step, 0.890381 hours remaining, 211.597656 MB of memory in use. ENERGY: 8752000 610.2729 1911.9656 1814.3848 106.2412 -213012.3090 18377.8394 0.0000 0.0000 34574.8741 -155616.7310 299.3173 -190191.6051 -155522.0581 299.1108 179.3571 215.8510 561657.3739 0.2623 0.3326 LDB: ============= START OF LOAD BALANCING ============== 23016.2 LDB: ============== END OF LOAD BALANCING =============== 23016.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23016.2 LDB: ============= START OF LOAD BALANCING ============== 23016.5 LDB: Largest compute 5796 load 0.023107 is 19.3% of average load 0.119834 LDB: Average compute 0.001354 is 1.1% of average load 0.119834 LDB: TIME 23016.5 LOAD: AVG 0.119834 MAX 0.165705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.594 MB LDB: TIME 23016.5 LOAD: AVG 0.119834 MAX 0.165705 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: TIME 23016.5 LOAD: AVG 0.119834 MAX 0.165705 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23016.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23016.5 PRESSURE: 8753000 -57.0948 -171.663 -23.7117 -171.664 75.3913 53.7906 -23.7122 53.7914 -209.718 GPRESSURE: 8753000 -58.5195 -207.595 -96.2926 -128.545 146.479 109.241 69.2987 34.1441 -197.309 PRESSAVG: 8753000 -7.41035 -19.1403 17.0362 -19.1402 -10.3242 27.7835 17.0362 27.7836 10.6659 GPRESSAVG: 8753000 -7.22306 -19.7573 17.3377 -19.0016 -10.4437 27.8302 17.2601 27.7137 10.737 TIMING: 8753000 CPU: 23014.8, 0.00257781/step Wall: 23014.8, 0.00257781/step, 0.892926 hours remaining, 211.339844 MB of memory in use. ENERGY: 8753000 660.5823 1895.3106 1853.8620 97.3731 -212533.8292 18021.5819 0.0000 0.0000 34507.9157 -155497.2036 298.7377 -190005.1193 -155403.4883 299.4673 -63.8071 -36.4497 561879.1866 -2.3562 -2.3099 PRESSURE: 8754000 -391.078 6.62652 41.4815 6.62777 -217.461 -124.471 41.4811 -124.472 -147.929 GPRESSURE: 8754000 -354.464 26.8806 33.7041 -11.7276 -195.164 -104.15 12.8562 -144.899 -118.444 PRESSAVG: 8754000 2.66323 7.48362 16.6687 7.48363 -3.32199 12.5915 16.6687 12.5915 17.6377 GPRESSAVG: 8754000 2.99493 7.66455 16.5005 7.25654 -3.16279 12.1266 16.6538 12.9747 17.2404 TIMING: 8754000 CPU: 23017.4, 0.00256962/step Wall: 23017.4, 0.00256962/step, 0.889373 hours remaining, 211.339844 MB of memory in use. ENERGY: 8754000 649.7770 1897.6049 1880.4145 107.8034 -212600.4845 17792.1341 0.0000 0.0000 34515.4899 -155757.2608 298.8032 -190272.7507 -155661.4392 299.6329 -252.1563 -222.6907 561968.5039 5.6597 5.6908 PRESSURE: 8755000 5.95564 -43.5147 42.7014 -43.5148 29.053 -78.3814 42.7034 -78.3801 -247.032 GPRESSURE: 8755000 40.6376 -32.4995 -18.5285 -4.76671 49.7173 -109.375 8.59488 32.4169 -205.723 PRESSAVG: 8755000 -29.656 6.79704 17.7985 6.79699 -21.9667 -15.2078 17.7985 -15.2078 46.8835 GPRESSAVG: 8755000 -29.9872 6.22434 17.6293 7.51235 -21.9636 -14.9707 18.3203 -15.2595 47.1952 TIMING: 8755000 CPU: 23019.9, 0.00256998/step Wall: 23019.9, 0.00256998/step, 0.888784 hours remaining, 211.339844 MB of memory in use. ENERGY: 8755000 646.3013 1885.3057 1845.1204 104.1787 -212781.8656 17890.6376 0.0000 0.0000 34564.2102 -155846.1117 299.2250 -190410.3219 -155754.6862 298.7124 -70.6743 -38.4560 560710.6474 -1.5797 -1.5852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8755000 WRITING COORDINATES TO RESTART FILE AT STEP 8755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8756000 -9.38539 33.3808 -136.686 33.38 -215.351 87.6572 -136.686 87.656 113.555 GPRESSURE: 8756000 -9.87543 -14.8923 -153.91 62.0582 -199.522 68.872 -104.004 167.119 186.394 PRESSAVG: 8756000 -12.0744 -7.38509 -18.2357 -7.38508 -22.3834 -17.3414 -18.2357 -17.3414 47.358 GPRESSAVG: 8756000 -11.9599 -7.51752 -18.0883 -7.48967 -22.569 -17.2372 -18.6759 -17.3386 47.2471 TIMING: 8756000 CPU: 23022.6, 0.00265595/step Wall: 23022.6, 0.00265595/step, 0.917778 hours remaining, 211.339844 MB of memory in use. ENERGY: 8756000 632.8114 1890.1237 1868.2211 112.5997 -212959.8729 18019.7661 0.0000 0.0000 34725.5046 -155710.8463 300.6214 -190436.3509 -155610.5636 299.2744 -37.0603 -7.6677 561642.5642 4.3001 4.2394 LDB: ============= START OF LOAD BALANCING ============== 23026.6 LDB: ============== END OF LOAD BALANCING =============== 23026.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23026.6 LDB: ============= START OF LOAD BALANCING ============== 23026.9 LDB: Largest compute 5796 load 0.023500 is 19.6% of average load 0.119708 LDB: Average compute 0.001350 is 1.1% of average load 0.119708 LDB: TIME 23026.9 LOAD: AVG 0.119708 MAX 0.167726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.887 MB LDB: TIME 23026.9 LOAD: AVG 0.119708 MAX 0.167726 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: TIME 23026.9 LOAD: AVG 0.119708 MAX 0.167726 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23026.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23026.9 PRESSURE: 8757000 24.4697 20.1334 -32.827 20.1332 -5.22586 -101.591 -32.8269 -101.59 110.47 GPRESSURE: 8757000 54.5234 -28.3333 -24.9337 79.4136 41.7386 -119.832 -38.1111 -121.947 141.182 PRESSAVG: 8757000 -11.4162 -12.4455 3.21096 -12.4456 -1.47971 14.6755 3.21097 14.6755 28.0895 GPRESSAVG: 8757000 -11.2789 -12.1803 3.437 -12.9904 -1.88041 14.3106 3.29261 14.4205 28.2637 TIMING: 8757000 CPU: 23025.2, 0.00258343/step Wall: 23025.2, 0.00258343/step, 0.892002 hours remaining, 211.523438 MB of memory in use. ENERGY: 8757000 632.8149 1894.1612 1846.1573 102.4302 -212843.2350 18384.8877 0.0000 0.0000 34764.1535 -155218.6302 300.9559 -189982.7837 -155120.0058 300.6126 43.2381 79.1479 563311.2659 5.0645 5.0348 PRESSURE: 8758000 -36.357 100.167 -31.7809 100.167 146.827 10.2022 -31.7807 10.2021 199.757 GPRESSURE: 8758000 2.31053 26.0481 -78.139 205.91 193.102 -90.186 -41.6213 109.973 217.186 PRESSAVG: 8758000 -3.42802 -14.3375 -10.2803 -14.3375 -1.69892 11.8586 -10.2804 11.8586 0.00181052 GPRESSAVG: 8758000 -3.30162 -14.3628 -10.5468 -13.8873 -1.39679 11.9282 -10.1633 12.2417 -0.291112 TIMING: 8758000 CPU: 23027.8, 0.00257611/step Wall: 23027.8, 0.00257611/step, 0.888759 hours remaining, 211.523438 MB of memory in use. ENERGY: 8758000 619.2090 1887.1317 1845.1669 97.0002 -212913.5762 18195.2286 0.0000 0.0000 34745.1136 -155524.7261 300.7911 -190269.8397 -155430.4312 299.5550 103.4092 137.5326 562056.2396 -1.7084 -1.6632 PRESSURE: 8759000 -70.8412 -29.8359 -131.719 -29.8361 -328.817 -67.1937 -131.719 -67.1945 267.389 GPRESSURE: 8759000 -49.9282 -82.53 -101.957 78.9746 -251.726 -108.218 -127.709 53.3599 286.185 PRESSAVG: 8759000 18.1431 7.02427 1.31661 7.02428 -18.8105 -11.117 1.31661 -11.117 1.01851 GPRESSAVG: 8759000 17.7248 6.90806 1.8035 6.57366 -18.4916 -11.2987 0.760705 -11.0317 1.12487 TIMING: 8759000 CPU: 23030.3, 0.00258041/step Wall: 23030.3, 0.00258041/step, 0.889524 hours remaining, 211.523438 MB of memory in use. ENERGY: 8759000 649.8647 1883.7698 1817.9791 109.3561 -212858.5394 18080.3765 0.0000 0.0000 34665.1484 -155652.0450 300.0989 -190317.1934 -155563.4767 299.2410 -44.0897 -5.1564 561807.0851 0.1170 0.1194 PRESSURE: 8760000 -49.2763 18.3435 -10.2302 18.3427 -4.72483 41.8442 -10.2306 41.8447 -147.472 GPRESSURE: 8760000 -34.9417 -37.5901 -18.03 45.2598 59.327 89.2182 76.4158 11.3127 -129.567 PRESSAVG: 8760000 21.9377 -18.5712 -8.68651 -18.5712 -13.8383 -11.5961 -8.68651 -11.5961 2.9312 GPRESSAVG: 8760000 21.908 -18.3505 -9.30977 -18.6474 -13.8781 -11.436 -8.282 -11.7743 3.05344 TIMING: 8760000 CPU: 23032.9, 0.00257206/step Wall: 23032.9, 0.00257206/step, 0.885931 hours remaining, 211.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8760000 657.3301 1811.9605 1839.8181 117.4370 -212463.5529 17941.1041 0.0000 0.0000 34487.8879 -155608.0152 298.5643 -190095.9031 -155507.9748 299.3900 -67.1576 -35.0606 563124.0125 3.6769 3.6944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8760000 WRITING COORDINATES TO RESTART FILE AT STEP 8760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23037 LDB: ============== END OF LOAD BALANCING =============== 23037 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23037 LDB: ============= START OF LOAD BALANCING ============== 23037.2 LDB: Largest compute 5796 load 0.022823 is 19.1% of average load 0.119782 LDB: Average compute 0.001350 is 1.1% of average load 0.119782 LDB: TIME 23037.2 LOAD: AVG 0.119782 MAX 0.16869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.039 MB LDB: TIME 23037.2 LOAD: AVG 0.119782 MAX 0.16869 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 23037.2 LOAD: AVG 0.119782 MAX 0.16869 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23037.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23037.2 PRESSURE: 8761000 76.7463 65.9006 -56.1911 65.8999 -40.576 14.0452 -56.1916 14.0463 -351.803 GPRESSURE: 8761000 92.5736 150.245 -10.4341 -14.8693 25.5344 34.5722 -45.7552 24.9647 -337.465 PRESSAVG: 8761000 26.1207 13.0882 -22.3053 13.0882 23.7477 30.2184 -22.3053 30.2184 -38.2105 GPRESSAVG: 8761000 26.1074 13.152 -21.4591 13.0511 23.7328 29.9131 -22.1058 30.531 -37.8386 TIMING: 8761000 CPU: 23035.5, 0.00262171/step Wall: 23035.5, 0.00262171/step, 0.902304 hours remaining, 210.550781 MB of memory in use. ENERGY: 8761000 659.9987 1864.0053 1838.5237 114.5394 -212818.7176 18157.3516 0.0000 0.0000 34449.3739 -155734.9251 298.2309 -190184.2990 -155643.1375 298.9384 -105.2108 -73.1190 563543.5811 3.8860 4.0005 PRESSURE: 8762000 100.804 129.32 -106.607 129.32 -45.0652 -92.6084 -106.607 -92.6081 -6.43662 GPRESSURE: 8762000 196.467 121.498 -88.0404 171.929 -70.8338 -89.0025 -136.171 -16.2243 20.9122 PRESSAVG: 8762000 35.8872 -2.24096 -1.20633 -2.24093 -46.9192 20.4002 -1.20632 20.4002 14.4979 GPRESSAVG: 8762000 36.0856 -2.10697 -1.46171 -2.08013 -46.8614 20.4467 -1.44395 20.0414 14.3332 TIMING: 8762000 CPU: 23038.1, 0.00256684/step Wall: 23038.1, 0.00256684/step, 0.882707 hours remaining, 210.753906 MB of memory in use. ENERGY: 8762000 604.2754 1883.4100 1826.4540 107.5656 -212898.8305 18197.5026 0.0000 0.0000 34687.2302 -155592.3927 300.2900 -190279.6229 -155504.7260 299.0864 16.4339 48.8485 562611.1302 1.1553 1.1858 PRESSURE: 8763000 27.2312 -19.9694 82.3606 -19.9684 -243.167 48.8744 82.3602 48.8734 -263.501 GPRESSURE: 8763000 42.0426 -4.84116 34.7827 9.15009 -179.302 22.6148 136.11 54.9948 -245.16 PRESSAVG: 8763000 50.8885 7.16585 10.9107 7.16584 -35.9782 17.1819 10.9108 17.1819 -22.1766 GPRESSAVG: 8763000 50.8394 6.97237 10.8187 6.96767 -35.7645 17.6307 11.418 17.2618 -22.2097 TIMING: 8763000 CPU: 23040.7, 0.00258624/step Wall: 23040.7, 0.00258624/step, 0.88866 hours remaining, 210.753906 MB of memory in use. ENERGY: 8763000 628.3164 1871.1059 1831.3848 122.5236 -212974.4764 18025.4933 0.0000 0.0000 34662.3589 -155833.2934 300.0747 -190495.6524 -155745.0821 299.1534 -159.8122 -127.4731 563421.3607 -2.4221 -2.3783 PRESSURE: 8764000 126.005 153.539 -6.44254 153.539 -14.8597 291.304 -6.4422 291.304 -169.878 GPRESSURE: 8764000 205.372 202.516 8.35742 69.5539 -3.81498 331.429 2.18389 245.336 -169.257 PRESSAVG: 8764000 52.0432 -6.5217 5.69726 -6.52171 -2.96481 -17.6302 5.69726 -17.6302 -36.0143 GPRESSAVG: 8764000 52.0851 -6.54092 5.72748 -6.73958 -3.14978 -17.951 5.34401 -17.0302 -35.9084 TIMING: 8764000 CPU: 23043.2, 0.00256677/step Wall: 23043.2, 0.00256677/step, 0.881258 hours remaining, 210.753906 MB of memory in use. ENERGY: 8764000 669.1032 1912.7711 1835.8391 100.1376 -213014.8259 18142.4489 0.0000 0.0000 34498.9993 -155855.5267 298.6605 -190354.5260 -155761.8247 298.8132 -19.5778 10.7665 562562.5408 4.3547 4.3423 LDB: ============= START OF LOAD BALANCING ============== 23047.3 LDB: ============== END OF LOAD BALANCING =============== 23047.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23047.3 LDB: ============= START OF LOAD BALANCING ============== 23047.5 LDB: Largest compute 5796 load 0.023342 is 19.5% of average load 0.119796 LDB: Average compute 0.001358 is 1.1% of average load 0.119796 LDB: TIME 23047.5 LOAD: AVG 0.119796 MAX 0.1655 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.969 MB LDB: TIME 23047.5 LOAD: AVG 0.119796 MAX 0.1655 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 23047.5 LOAD: AVG 0.119796 MAX 0.1655 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 23047.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23047.5 PRESSURE: 8765000 -8.4677 40.2373 -124.968 40.2374 -185.674 252.709 -124.966 252.708 -65.4341 GPRESSURE: 8765000 6.61342 63.4809 -142.81 31.7236 -138.017 302.093 -98.5595 224.79 -30.3207 PRESSAVG: 8765000 -3.5315 -4.66947 6.00215 -4.66945 -4.48577 9.75958 6.00212 9.75962 6.89234 GPRESSAVG: 8765000 -3.30028 -5.04 6.00664 -3.98439 -4.35638 9.83824 5.58771 9.68153 6.53746 TIMING: 8765000 CPU: 23045.8, 0.00259362/step Wall: 23045.8, 0.00259362/step, 0.889754 hours remaining, 210.765625 MB of memory in use. ENERGY: 8765000 656.6198 1930.3928 1848.0674 98.0571 -213081.1058 18093.8675 0.0000 0.0000 34338.2843 -156115.8168 297.2692 -190454.1011 -156025.5207 298.7543 -86.5251 -53.9080 561500.2114 -0.3750 -0.3731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8765000 WRITING COORDINATES TO RESTART FILE AT STEP 8765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8766000 -36.0859 -23.656 95.38 -23.6548 -289.839 -162.009 95.3792 -162.009 -207.823 GPRESSURE: 8766000 19.8649 15.6528 70.2108 -76.0396 -256.702 -207.522 153.672 -98.1427 -206.969 PRESSAVG: 8766000 14.6107 7.83334 23.9943 7.83334 -0.420065 25.7511 23.9943 25.7511 -15.5095 GPRESSAVG: 8766000 14.5029 8.54895 24.0281 6.83641 -0.495272 25.6424 24.3399 25.7115 -15.3801 TIMING: 8766000 CPU: 23048.4, 0.00259399/step Wall: 23048.4, 0.00259399/step, 0.889161 hours remaining, 210.765625 MB of memory in use. ENERGY: 8766000 665.6822 1888.1206 1803.9571 111.2129 -212764.0099 17907.1353 0.0000 0.0000 34602.0732 -155785.8286 299.5528 -190387.9018 -155692.6185 298.6979 -177.9163 -147.9356 563572.9996 -0.4396 -0.4575 PRESSURE: 8767000 -36.6554 -122.204 8.24715 -122.205 -73.9659 59.8613 8.2456 59.8609 -77.3721 GPRESSURE: 8767000 -7.048 -172.695 73.0674 -107.729 -22.1487 -27.9576 57.1871 67.1357 -54.9089 PRESSAVG: 8767000 24.0943 7.98103 9.24144 7.98109 -11.3604 -10.8641 9.24144 -10.8642 1.82646 GPRESSAVG: 8767000 23.6774 8.11434 9.71336 8.15459 -11.3263 -10.6104 9.57937 -11.4171 2.07504 TIMING: 8767000 CPU: 23051, 0.00256856/step Wall: 23051, 0.00256856/step, 0.879732 hours remaining, 210.765625 MB of memory in use. ENERGY: 8767000 635.2816 1896.6280 1811.9925 93.3237 -213063.4353 18042.5504 0.0000 0.0000 34643.9360 -155939.7230 299.9152 -190583.6590 -155843.5971 298.6242 -62.6645 -28.0352 560953.3993 4.8535 4.8087 PRESSURE: 8768000 -197.987 24.323 156.392 24.3225 102.327 192.976 156.39 192.976 -156.786 GPRESSURE: 8768000 -200.074 27.8976 140.288 13.4353 115.409 243.785 95.93 102.55 -74.8545 PRESSAVG: 8768000 0.504051 -6.85674 -13.1335 -6.85674 24.4877 -7.14695 -13.1335 -7.14697 -23.3769 GPRESSAVG: 8768000 0.405856 -7.23219 -13.4183 -6.31918 24.5263 -7.48199 -13.3501 -6.72561 -23.3276 TIMING: 8768000 CPU: 23053.6, 0.00256896/step Wall: 23053.6, 0.00256896/step, 0.879156 hours remaining, 210.765625 MB of memory in use. ENERGY: 8768000 639.9072 1824.9688 1850.5324 126.2004 -212958.2437 18184.3008 0.0000 0.0000 34719.5327 -155612.8014 300.5697 -190332.3341 -155515.7384 299.1943 -84.1488 -53.1735 562839.7587 0.5383 0.5348 LDB: ============= START OF LOAD BALANCING ============== 23057.6 LDB: ============== END OF LOAD BALANCING =============== 23057.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23057.6 LDB: ============= START OF LOAD BALANCING ============== 23057.8 LDB: Largest compute 5796 load 0.023697 is 19.8% of average load 0.119746 LDB: Average compute 0.001353 is 1.1% of average load 0.119746 LDB: TIME 23057.9 LOAD: AVG 0.119746 MAX 0.16655 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.074 MB LDB: TIME 23057.9 LOAD: AVG 0.119746 MAX 0.16655 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.168 MB LDB: TIME 23057.9 LOAD: AVG 0.119746 MAX 0.16655 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.168 MB LDB: ============== END OF LOAD BALANCING =============== 23057.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23057.9 PRESSURE: 8769000 -4.98764 -12.8757 10.5784 -12.8759 91.9348 -43.2598 10.5782 -43.2572 130.794 GPRESSURE: 8769000 66.6297 74.495 36.2745 -6.56335 64.8168 -7.15936 -10.656 -2.15856 188.526 PRESSAVG: 8769000 -46.9142 -0.761694 9.02723 -0.76168 49.9221 6.20864 9.02722 6.20862 -4.02803 GPRESSAVG: 8769000 -46.8274 -0.778451 8.97681 -1.08558 49.866 6.48437 9.16046 6.75364 -4.26416 TIMING: 8769000 CPU: 23056.2, 0.00258236/step Wall: 23056.2, 0.00258236/step, 0.883023 hours remaining, 210.304688 MB of memory in use. ENERGY: 8769000 667.7049 1901.2735 1814.8378 109.5488 -213122.8512 18443.4838 0.0000 0.0000 34635.6335 -155550.3689 299.8433 -190186.0024 -155461.5019 299.6787 72.5804 106.6575 561070.6888 -0.3400 -0.4085 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8770000 WRITING COORDINATES TO RESTART FILE AT STEP 8770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8770000 -114.643 108.963 -4.56261 108.964 -316.332 -6.48753 -4.56207 -6.48675 -112.23 GPRESSURE: 8770000 -129.218 57.0232 -92.5153 87.5039 -302.68 36.0053 27.4605 -27.9652 -23.3454 PRESSAVG: 8770000 -4.51731 24.8324 -46.0816 24.8324 0.770705 5.5774 -46.0816 5.57743 3.7518 GPRESSAVG: 8770000 -4.70695 24.8114 -45.7166 24.8713 1.00897 5.55395 -46.5828 5.48858 3.68585 TIMING: 8770000 CPU: 23058.8, 0.00264112/step Wall: 23058.8, 0.00264112/step, 0.902382 hours remaining, 210.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8770000 632.9951 1924.8882 1811.4667 101.6530 -212232.4020 17761.5664 0.0000 0.0000 34505.4561 -155494.3765 298.7164 -189999.8326 -155397.2575 299.3418 -181.0684 -151.7477 562463.4691 0.0017 -0.0040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8770000 PRESSURE: 8771000 95.0586 -45.9043 143.385 -45.9036 -51.9913 58.332 143.385 58.3301 -238.575 GPRESSURE: 8771000 76.6216 -113.133 109.167 -20.7807 0.43889 -29.8177 214.501 112.049 -182.828 PRESSAVG: 8771000 5.04236 -3.33782 25.2887 -3.33783 9.64011 -3.34179 25.2887 -3.3418 -21.7429 GPRESSAVG: 8771000 5.15365 -3.19482 25.1233 -3.77993 9.71497 -2.86032 25.2892 -3.19649 -21.8477 TIMING: 8771000 CPU: 23061.4, 0.00257699/step Wall: 23061.4, 0.00257699/step, 0.879754 hours remaining, 210.632812 MB of memory in use. ENERGY: 8771000 618.5148 1936.8960 1839.4216 105.1421 -212525.2509 17907.4232 0.0000 0.0000 34576.2604 -155541.5928 299.3293 -190117.8532 -155449.0956 299.9028 -65.1692 -35.2558 561624.6194 -2.3535 -2.3264 PRESSURE: 8772000 173.133 -189.18 42.4057 -189.18 163.944 57.9234 42.4057 57.9233 137.868 GPRESSURE: 8772000 119.023 -165.702 76.5325 -83.297 233.942 32.6288 49.8453 158.186 228.957 PRESSAVG: 8772000 -11.6595 -8.52453 -12.2002 -8.52455 -14.6902 6.50379 -12.2002 6.50378 21.8883 GPRESSAVG: 8772000 -11.5243 -8.52575 -12.2488 -8.29415 -15.0991 6.33761 -12.061 6.28805 21.9091 TIMING: 8772000 CPU: 23063.9, 0.00257802/step Wall: 23063.9, 0.00257802/step, 0.879391 hours remaining, 210.632812 MB of memory in use. ENERGY: 8772000 631.3658 1852.1650 1839.6265 115.7158 -212961.5267 18395.6151 0.0000 0.0000 34662.2966 -155464.7419 300.0742 -190127.0385 -155367.8307 299.3187 158.3149 193.9739 563054.4755 -1.4871 -1.5714 LDB: ============= START OF LOAD BALANCING ============== 23068 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23068 LDB: =============== DONE WITH MIGRATION ================ 23068 LDB: ============= START OF LOAD BALANCING ============== 23068.2 LDB: Largest compute 5796 load 0.023227 is 19.4% of average load 0.119885 LDB: Average compute 0.001360 is 1.1% of average load 0.119885 LDB: TIME 23068.2 LOAD: AVG 0.119885 MAX 0.167398 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.305 MB LDB: TIME 23068.2 LOAD: AVG 0.119885 MAX 0.167398 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: TIME 23068.2 LOAD: AVG 0.119885 MAX 0.167398 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23068.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23068.2 PRESSURE: 8773000 -37.9839 8.54325 -89.5862 8.5442 -71.6939 23.6018 -89.5868 23.6001 -29.3461 GPRESSURE: 8773000 24.1556 109.349 -155.172 85.2761 -71.6627 -34.7705 -30.9608 0.716905 -2.52494 PRESSAVG: 8773000 -19.1127 -26.2177 -9.51106 -26.2177 6.70392 11.6422 -9.51102 11.6422 22.5547 GPRESSAVG: 8773000 -19.2261 -26.1305 -9.58571 -26.1156 7.08238 11.5255 -9.30378 11.9844 22.2982 TIMING: 8773000 CPU: 23066.5, 0.00258739/step Wall: 23066.5, 0.00258739/step, 0.881867 hours remaining, 211.332031 MB of memory in use. ENERGY: 8773000 629.9451 1878.9628 1837.6980 108.9925 -212957.7702 18090.9368 0.0000 0.0000 34455.6485 -155955.5865 298.2852 -190411.2350 -155867.1796 299.1063 -46.3413 -16.6773 560850.7244 3.3820 3.3848 PRESSURE: 8774000 1.80179 -45.7411 29.5076 -45.7421 66.6004 4.79025 29.5092 4.78903 -60.8555 GPRESSURE: 8774000 33.8801 -103.083 23.8528 -70.3465 118.054 43.4309 -15.5267 -36.4194 -46.3208 PRESSAVG: 8774000 -10.0866 -1.81332 -16.3282 -1.81335 -3.08005 14.0874 -16.3282 14.0874 10.7614 GPRESSAVG: 8774000 -9.92849 -1.9492 -16.3249 -1.81653 -3.59961 14.6543 -16.3009 13.2354 10.9929 TIMING: 8774000 CPU: 23069.1, 0.00256965/step Wall: 23069.1, 0.00256965/step, 0.875108 hours remaining, 211.402344 MB of memory in use. ENERGY: 8774000 597.1739 1888.8207 1835.9689 112.5976 -213111.7386 18245.4098 0.0000 0.0000 34448.6390 -155983.1288 298.2245 -190431.7678 -155891.3772 298.6412 2.5156 35.2044 562109.5267 -0.8018 -0.8451 PRESSURE: 8775000 -211.52 105.482 -68.3836 105.481 -358.019 102.661 -68.3831 102.661 11.3878 GPRESSURE: 8775000 -153.957 97.3953 -12.4508 65.4327 -314.513 116.197 -160.503 135.431 -18.14 PRESSAVG: 8775000 -4.84634 5.88566 -25.0314 5.88569 -15.6193 17.8181 -25.0314 17.8181 14.9517 GPRESSAVG: 8775000 -5.06855 5.53603 -24.7513 5.98827 -15.5019 17.277 -25.5439 18.3197 14.7661 TIMING: 8775000 CPU: 23071.7, 0.00256145/step Wall: 23071.7, 0.00256145/step, 0.871606 hours remaining, 211.402344 MB of memory in use. ENERGY: 8775000 665.9636 1917.4870 1827.5575 107.1770 -212920.0366 18118.8503 0.0000 0.0000 34612.8360 -155670.1652 299.6460 -190283.0012 -155568.0013 298.5644 -186.0503 -162.2032 562398.0458 -1.8380 -1.9348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8775000 WRITING COORDINATES TO RESTART FILE AT STEP 8775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8776000 136.564 -3.60209 22.6732 -3.60335 -110.257 166.274 22.6733 166.271 45.3686 GPRESSURE: 8776000 110.421 -102.655 -69.6743 -17.0155 -20.5602 174.999 22.9334 139.893 92.6467 PRESSAVG: 8776000 4.35023 -7.0953 0.140173 -7.09534 16.6097 -11.269 0.140152 -11.2691 -30.5364 GPRESSAVG: 8776000 4.52766 -6.92154 -0.408659 -7.15097 16.6696 -10.9172 0.691282 -11.3727 -30.6573 TIMING: 8776000 CPU: 23074.3, 0.00261524/step Wall: 23074.3, 0.00261524/step, 0.88918 hours remaining, 211.402344 MB of memory in use. ENERGY: 8776000 645.1301 1857.0667 1843.5765 110.5152 -212654.6849 18308.3542 0.0000 0.0000 34526.1676 -155363.8747 298.8957 -189890.0423 -155264.5567 299.6647 23.8919 60.8359 562420.7246 -3.1922 -3.1534 LDB: ============= START OF LOAD BALANCING ============== 23078.3 LDB: ============== END OF LOAD BALANCING =============== 23078.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23078.3 LDB: ============= START OF LOAD BALANCING ============== 23078.6 LDB: Largest compute 5796 load 0.023875 is 19.9% of average load 0.119742 LDB: Average compute 0.001361 is 1.1% of average load 0.119742 LDB: TIME 23078.6 LOAD: AVG 0.119742 MAX 0.162906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.434 MB LDB: TIME 23078.6 LOAD: AVG 0.119742 MAX 0.162906 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 23078.6 LOAD: AVG 0.119742 MAX 0.162906 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23078.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23078.6 PRESSURE: 8777000 -146.405 100.472 -14.7712 100.472 -43.426 -0.22767 -14.771 -0.227619 -247.927 GPRESSURE: 8777000 -110.057 136.167 -70.3608 57.8879 -29.933 -20.1738 86.5695 -23.4622 -206.479 PRESSAVG: 8777000 -0.511491 -5.63269 18.7346 -5.63266 -4.2289 -8.39144 18.7345 -8.39144 -19.8882 GPRESSAVG: 8777000 -0.404577 -5.69578 18.6719 -5.83902 -4.35198 -8.37073 19.0333 -8.64928 -19.5904 TIMING: 8777000 CPU: 23076.9, 0.0025821/step Wall: 23076.9, 0.0025821/step, 0.877195 hours remaining, 210.375000 MB of memory in use. ENERGY: 8777000 630.1745 1890.5658 1824.9037 103.2782 -212767.1263 17982.3462 0.0000 0.0000 34520.1653 -155815.6926 298.8437 -190335.8580 -155715.1310 299.5281 -145.9194 -115.4898 562489.7299 -8.2095 -8.1157 PRESSURE: 8778000 23.2102 -150.588 190.921 -150.588 31.5247 267.037 190.92 267.037 128.772 GPRESSURE: 8778000 108.497 -189.6 154.293 -164.201 65.2207 267.855 225.843 240.444 102.702 PRESSAVG: 8778000 24.1212 1.40302 9.23916 1.403 -8.51389 1.97044 9.23919 1.97042 -13.4306 GPRESSAVG: 8778000 24.1164 1.40418 9.031 1.675 -8.36425 1.95843 8.92345 1.99136 -13.8279 TIMING: 8778000 CPU: 23079.4, 0.00256671/step Wall: 23079.4, 0.00256671/step, 0.871256 hours remaining, 210.375000 MB of memory in use. ENERGY: 8778000 657.5696 1903.6522 1832.6648 107.0988 -213055.7841 18221.8266 0.0000 0.0000 34511.2270 -155821.7451 298.7663 -190332.9720 -155732.1721 298.9225 61.1689 92.1397 561342.3337 0.7256 0.6414 PRESSURE: 8779000 -214.509 -153.459 18.0439 -153.458 -142.918 104.751 18.0433 104.752 -221.783 GPRESSURE: 8779000 -219.741 -179.15 72.2843 -102.847 -41.3816 159.785 -53.9941 28.7882 -218.883 PRESSAVG: 8779000 16.1204 0.526767 -11.9329 0.526783 -13.9883 -15.9614 -11.933 -15.9614 5.71654 GPRESSAVG: 8779000 16.0898 0.444541 -11.7449 0.650683 -14.2193 -15.868 -12.0486 -16.0778 5.79376 TIMING: 8779000 CPU: 23082, 0.00256693/step Wall: 23082, 0.00256693/step, 0.870616 hours remaining, 210.375000 MB of memory in use. ENERGY: 8779000 682.2104 1847.3213 1838.1810 112.8528 -212905.1083 17915.9471 0.0000 0.0000 34648.1937 -155860.4019 299.9521 -190508.5956 -155759.9293 299.3130 -193.0702 -160.0020 561372.3143 2.6162 2.5548 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8780000 WRITING COORDINATES TO RESTART FILE AT STEP 8780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8780000 319.041 -13.9214 25.4973 -13.9206 -122.259 213.967 25.4969 213.966 328.067 GPRESSURE: 8780000 387.984 3.20424 7.74899 -21.2812 -123.402 291.61 63.0896 138.922 359.279 PRESSAVG: 8780000 8.93173 -0.62407 -14.3799 -0.624064 -18.9486 16.6513 -14.3799 16.6513 20.5691 GPRESSAVG: 8780000 8.61119 -0.893676 -14.4035 -0.726722 -18.7443 16.6959 -14.0603 16.5731 20.7359 TIMING: 8780000 CPU: 23084.7, 0.00271915/step Wall: 23084.7, 0.00271915/step, 0.921491 hours remaining, 210.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8780000 605.3017 1877.8629 1854.7218 110.8246 -213373.2134 18588.8183 0.0000 0.0000 34680.6979 -155654.9863 300.2335 -190335.6841 -155556.8991 299.3251 174.9497 207.9537 562532.2419 3.5174 3.5343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8780000 WRITING VELOCITIES TO RESTART FILE AT STEP 8780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23088.7 LDB: ============== END OF LOAD BALANCING =============== 23088.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23088.8 LDB: ============= START OF LOAD BALANCING ============== 23089 LDB: Largest compute 5796 load 0.022906 is 19.1% of average load 0.119847 LDB: Average compute 0.001365 is 1.1% of average load 0.119847 LDB: TIME 23089 LOAD: AVG 0.119847 MAX 0.163775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 23089 LOAD: AVG 0.119847 MAX 0.163775 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 23089 LOAD: AVG 0.119847 MAX 0.163775 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23089 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23089 PRESSURE: 8781000 255.672 15.0376 -59.0476 15.0383 -33.4325 -109.715 -59.0465 -109.715 -122.873 GPRESSURE: 8781000 267.402 -16.3943 -86.2 12.0402 -8.0752 -152.522 -44.729 -127.367 -58.076 PRESSAVG: 8781000 1.55878 27.9397 -43.0037 27.9398 -3.08597 -25.4578 -43.0037 -25.4578 -7.04341 GPRESSAVG: 8781000 1.49239 27.927 -42.958 28.1657 -3.24819 -26.155 -43.4628 -25.121 -6.76891 TIMING: 8781000 CPU: 23087.3, 0.00259151/step Wall: 23087.3, 0.00259151/step, 0.877515 hours remaining, 210.066406 MB of memory in use. ENERGY: 8781000 654.3485 1854.4741 1816.9663 108.5714 -213340.9037 18441.0372 0.0000 0.0000 34575.6077 -155889.8985 299.3237 -190465.5062 -155794.4952 298.7116 33.1219 67.0836 563537.9314 -2.8569 -2.8416 PRESSURE: 8782000 -294.308 33.4196 -9.87077 33.4197 -159.147 -31.7343 -9.87103 -31.7328 -179.631 GPRESSURE: 8782000 -264.965 -3.97579 -103.958 77.3168 -148.286 -99.9374 -93.4353 -35.7223 -122.432 PRESSAVG: 8782000 -16.0101 -7.06271 -11.44 -7.06273 7.49673 10.1498 -11.44 10.1498 -11.5333 GPRESSAVG: 8782000 -15.2578 -6.89296 -11.119 -7.54215 7.41697 10.0705 -11.3402 10.0068 -11.6869 TIMING: 8782000 CPU: 23089.9, 0.00256644/step Wall: 23089.9, 0.00256644/step, 0.868312 hours remaining, 210.066406 MB of memory in use. ENERGY: 8782000 667.4727 1865.0184 1841.7948 105.7226 -212907.8211 18052.2241 0.0000 0.0000 34438.5483 -155937.0402 298.1372 -190375.5885 -155847.7516 298.5951 -211.0285 -178.5610 563060.7096 -6.6822 -6.5093 PRESSURE: 8783000 155.547 -99.9322 -28.3267 -99.932 -179.72 -52.0776 -28.3272 -52.0773 103.248 GPRESSURE: 8783000 163.932 -142.637 83.6904 -151.188 -141.056 -37.0549 -63.3605 -70.6867 150.878 PRESSAVG: 8783000 -18.4574 -9.04347 5.88115 -9.04347 10.0352 -1.34532 5.88114 -1.34527 19.301 GPRESSAVG: 8783000 -18.6558 -9.32301 5.88957 -9.26005 10.3276 -1.04139 5.84072 -1.48061 19.17 TIMING: 8783000 CPU: 23092.4, 0.00257106/step Wall: 23092.4, 0.00257106/step, 0.86916 hours remaining, 210.066406 MB of memory in use. ENERGY: 8783000 681.8539 1885.8986 1834.9739 105.9524 -212963.3057 18249.5843 0.0000 0.0000 34301.9194 -155903.1233 296.9544 -190205.0426 -155804.9221 298.5020 26.3584 57.9182 562640.1865 3.6263 3.6139 PRESSURE: 8784000 -73.0898 -122.589 -68.0062 -122.589 -149.604 -208.862 -68.007 -208.861 -126.534 GPRESSURE: 8784000 6.80894 -99.2996 -99.3287 -112.379 -120.702 -239.336 -58.215 -133.604 -149.782 PRESSAVG: 8784000 16.3978 -15.6751 20.6753 -15.6751 -17.8545 20.285 20.6753 20.285 2.44536 GPRESSAVG: 8784000 16.1482 -15.3326 20.1997 -15.662 -18.1574 20.3965 20.778 19.9711 2.81742 TIMING: 8784000 CPU: 23095, 0.0025797/step Wall: 23095, 0.0025797/step, 0.871364 hours remaining, 210.066406 MB of memory in use. ENERGY: 8784000 638.2409 1867.0028 1839.2986 108.0848 -212784.8053 17953.8105 0.0000 0.0000 34429.7132 -155948.6544 298.0607 -190378.3676 -155855.3365 298.2375 -116.4095 -87.8919 561415.3645 0.3296 0.2694 LDB: ============= START OF LOAD BALANCING ============== 23099 LDB: ============== END OF LOAD BALANCING =============== 23099 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23099 LDB: ============= START OF LOAD BALANCING ============== 23099.3 LDB: Largest compute 5796 load 0.025722 is 21.5% of average load 0.119833 LDB: Average compute 0.001363 is 1.1% of average load 0.119833 LDB: TIME 23099.3 LOAD: AVG 0.119833 MAX 0.16606 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 23099.3 LOAD: AVG 0.119833 MAX 0.16606 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 23099.3 LOAD: AVG 0.119833 MAX 0.16606 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23099.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23099.3 PRESSURE: 8785000 -187.299 61.5342 -24.1893 61.5348 100.322 -24.7636 -24.189 -24.7644 56.2919 GPRESSURE: 8785000 -191.571 64.6876 -42.0933 14.6742 173.224 -9.21997 5.46257 -102.435 86.6563 PRESSAVG: 8785000 34.2971 13.6625 36.0751 13.6625 -5.62688 2.40424 36.0751 2.40421 -3.24498 GPRESSAVG: 8785000 34.5432 13.6171 36.324 13.9782 -5.63933 2.60927 36.1561 2.32333 -3.56605 TIMING: 8785000 CPU: 23097.6, 0.00258948/step Wall: 23097.6, 0.00258948/step, 0.873949 hours remaining, 211.859375 MB of memory in use. ENERGY: 8785000 655.8494 1942.3365 1806.5120 103.3547 -213010.9502 18269.1696 0.0000 0.0000 34380.6211 -155853.1069 297.6357 -190233.7280 -155753.9806 298.3370 -10.2281 22.7697 562615.7971 8.4751 8.4459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8785000 WRITING COORDINATES TO RESTART FILE AT STEP 8785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8786000 -96.7281 -220.684 185.513 -220.685 -510.702 193.341 185.514 193.341 -189.953 GPRESSURE: 8786000 -112.993 -201.036 89.3361 -228.493 -435.222 212.48 159.822 195.366 -148.496 PRESSAVG: 8786000 8.35225 10.7931 -14.7157 10.7931 9.96959 31.3108 -14.7157 31.3108 -12.2442 GPRESSAVG: 8786000 8.49469 10.5923 -14.4501 10.9417 9.65207 31.1765 -14.8105 31.4977 -12.0088 TIMING: 8786000 CPU: 23100.2, 0.00261801/step Wall: 23100.2, 0.00261801/step, 0.882852 hours remaining, 212.187500 MB of memory in use. ENERGY: 8786000 655.1826 1950.9462 1834.8029 105.4689 -212640.8714 17838.0796 0.0000 0.0000 34529.9479 -155726.4432 298.9284 -190256.3911 -155632.6661 298.5052 -265.7942 -232.2367 563339.9320 2.0259 2.0460 PRESSURE: 8787000 31.7324 -6.5753 -61.0055 -6.57494 101.716 45.9488 -61.0059 45.9501 236.127 GPRESSURE: 8787000 102.431 5.22763 -59.3148 25.5828 97.0868 32.1493 -49.2241 0.679414 266.353 PRESSAVG: 8787000 30.5648 2.28726 0.352831 2.28724 -25.4592 7.89383 0.352884 7.89383 -14.4528 GPRESSAVG: 8787000 30.6578 2.31428 0.77772 2.34856 -25.4145 7.86009 0.273669 7.64294 -14.3089 TIMING: 8787000 CPU: 23102.8, 0.00256687/step Wall: 23102.8, 0.00256687/step, 0.864891 hours remaining, 212.187500 MB of memory in use. ENERGY: 8787000 602.0953 1872.9513 1851.4306 115.8695 -212938.1769 18233.7752 0.0000 0.0000 34582.2256 -155679.8295 299.3810 -190262.0551 -155591.7481 299.5019 123.1918 155.2903 561499.5555 -3.1157 -3.0219 PRESSURE: 8788000 -142.79 86.2663 188.627 86.2658 -254.892 250.761 188.627 250.761 -162.212 GPRESSURE: 8788000 -167.949 77.7221 172.614 26.5504 -180.906 197.767 161.312 289.802 -111.526 PRESSAVG: 8788000 -21.6425 20.6617 -9.67935 20.6617 27.2768 -10.6873 -9.67939 -10.6873 8.99676 GPRESSAVG: 8788000 -21.5622 20.573 -10.3557 20.7113 27.3941 -10.5086 -9.28664 -10.5892 9.03584 TIMING: 8788000 CPU: 23105.4, 0.00257253/step Wall: 23105.4, 0.00257253/step, 0.866085 hours remaining, 212.187500 MB of memory in use. ENERGY: 8788000 664.8632 1932.3221 1842.3063 99.0799 -212433.1909 17847.1270 0.0000 0.0000 34561.1244 -155486.3680 299.1983 -190047.4924 -155389.2110 299.2825 -186.6313 -153.4603 563315.0755 4.8770 4.9559 LDB: ============= START OF LOAD BALANCING ============== 23109.4 LDB: ============== END OF LOAD BALANCING =============== 23109.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23109.4 LDB: ============= START OF LOAD BALANCING ============== 23109.7 LDB: Largest compute 5796 load 0.024735 is 20.6% of average load 0.119820 LDB: Average compute 0.001359 is 1.1% of average load 0.119820 LDB: TIME 23109.7 LOAD: AVG 0.11982 MAX 0.165342 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 23109.7 LOAD: AVG 0.11982 MAX 0.165342 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 23109.7 LOAD: AVG 0.11982 MAX 0.165342 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: ============== END OF LOAD BALANCING =============== 23109.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23109.7 PRESSURE: 8789000 -77.6413 -123.082 196.411 -123.083 -123.66 3.91481 196.411 3.91493 -206.987 GPRESSURE: 8789000 -80.7569 -176.393 146.83 -61.5874 -62.9444 -8.13829 152.349 -42.4374 -171.629 PRESSAVG: 8789000 9.4807 -6.28847 10.4252 -6.28845 13.8763 0.918814 10.4253 0.918851 -19.1861 GPRESSAVG: 8789000 9.3693 -6.50619 10.3485 -6.39781 14.1126 0.525553 10.1038 1.37685 -19.4006 TIMING: 8789000 CPU: 23108, 0.00259095/step Wall: 23108, 0.00259095/step, 0.871566 hours remaining, 211.144531 MB of memory in use. ENERGY: 8789000 661.8162 1890.1795 1835.6913 100.2781 -212679.3115 17995.1848 0.0000 0.0000 34723.1909 -155472.9707 300.6013 -190196.1616 -155379.6946 299.8415 -136.0963 -105.1102 563055.8454 1.3903 1.3604 PRESSURE: 8790000 -81.2819 -12.5217 -150.975 -12.5229 5.39241 53.0909 -150.974 53.0896 -418.15 GPRESSURE: 8790000 3.27369 -40.4394 -111.045 45.8548 -13.9448 -11.0781 -209.595 -10.7498 -372.363 PRESSAVG: 8790000 -1.77376 -20.058 -4.10185 -20.058 -14.7542 -6.26312 -4.1018 -6.2631 -3.39125 GPRESSAVG: 8790000 -1.65006 -20.1416 -4.3054 -20.1222 -15.0607 -6.23355 -4.01036 -6.61822 -3.10817 TIMING: 8790000 CPU: 23110.5, 0.0025851/step Wall: 23110.5, 0.0025851/step, 0.868881 hours remaining, 211.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8790000 653.6579 1777.7776 1836.8259 106.6216 -212529.6524 17815.9525 0.0000 0.0000 34713.1285 -155625.6886 300.5142 -190338.8170 -155532.0734 299.7005 -164.6798 -127.6781 560665.1052 -6.6398 -6.6063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8790000 WRITING COORDINATES TO RESTART FILE AT STEP 8790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8791000 -163.008 34.7791 130.986 34.7791 -96.12 94.4271 130.987 94.427 -152.369 GPRESSURE: 8791000 -119.906 59.0828 168.49 -49.8639 -114.968 129.122 195.159 174.35 -74.3096 PRESSAVG: 8791000 -0.903025 -10.1055 32.2654 -10.1055 -8.51136 23.5571 32.2654 23.5571 0.707107 GPRESSAVG: 8791000 -0.933673 -9.63066 32.5081 -10.2744 -8.33632 24.1339 32.3085 23.6028 0.483889 TIMING: 8791000 CPU: 23113.2, 0.00265701/step Wall: 23113.2, 0.00265701/step, 0.892312 hours remaining, 211.339844 MB of memory in use. ENERGY: 8791000 643.3963 1895.6355 1834.5894 108.4515 -212475.5929 18011.5248 0.0000 0.0000 34323.8386 -155658.1568 297.1441 -189981.9954 -155572.0224 299.0321 -137.1658 -103.0613 564430.6890 -2.9024 -2.9287 PRESSURE: 8792000 -29.8234 67.3828 -77.3471 67.3826 282.966 -64.7935 -77.3464 -64.793 75.2328 GPRESSURE: 8792000 12.6364 73.6567 -128.861 32.1461 301.124 -24.7834 -108.791 -15.6587 106.667 PRESSAVG: 8792000 -15.1485 11.2353 9.27834 11.2353 7.37201 -13.0535 9.27835 -13.0535 5.65833 GPRESSAVG: 8792000 -15.2314 10.9543 9.25998 11.3184 7.64001 -12.909 9.51595 -13.0633 5.53955 TIMING: 8792000 CPU: 23115.8, 0.00257753/step Wall: 23115.8, 0.00257753/step, 0.864904 hours remaining, 211.339844 MB of memory in use. ENERGY: 8792000 668.1086 1930.4889 1831.7769 98.9685 -212913.2468 18225.3810 0.0000 0.0000 34436.3160 -155722.2070 298.1178 -190158.5229 -155623.6105 299.0664 109.4584 140.1425 561555.8406 -0.7060 -0.6840 LDB: ============= START OF LOAD BALANCING ============== 23119.8 LDB: ============== END OF LOAD BALANCING =============== 23119.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23119.8 LDB: ============= START OF LOAD BALANCING ============== 23120.1 LDB: Largest compute 5796 load 0.024653 is 20.6% of average load 0.119765 LDB: Average compute 0.001355 is 1.1% of average load 0.119765 LDB: TIME 23120.1 LOAD: AVG 0.119765 MAX 0.169165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.352 MB LDB: TIME 23120.1 LOAD: AVG 0.119765 MAX 0.169165 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: TIME 23120.1 LOAD: AVG 0.119765 MAX 0.169165 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23120.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23120.1 PRESSURE: 8793000 56.6708 62.4279 -113.823 62.4281 95.6985 -46.4499 -113.823 -46.4484 -129.791 GPRESSURE: 8793000 101.936 146.569 -80.7301 -42.2131 141.809 48.1934 -60.6551 -22.3807 -115.227 PRESSAVG: 8793000 21.223 -3.34722 13.2777 -3.34724 -14.3798 8.02469 13.2777 8.02468 21.3532 GPRESSAVG: 8793000 21.2153 -3.04283 13.1924 -3.52186 -14.444 7.56395 13.1249 8.47769 21.2249 TIMING: 8793000 CPU: 23118.4, 0.00259431/step Wall: 23118.4, 0.00259431/step, 0.869814 hours remaining, 210.636719 MB of memory in use. ENERGY: 8793000 642.7171 1928.7873 1831.8161 98.3920 -213189.1231 18264.6022 0.0000 0.0000 34662.4745 -155760.3338 300.0757 -190422.8084 -155658.2298 299.0524 7.5261 42.8392 562331.6494 9.3988 9.3321 PRESSURE: 8794000 -115.978 89.9009 -153.15 89.902 -166.674 47.1769 -153.148 47.1772 -204.594 GPRESSURE: 8794000 -50.0775 21.8803 -51.2517 123.06 -176.661 86.9235 -195.53 65.3219 -158.596 PRESSAVG: 8794000 1.56958 35.9697 3.65836 35.9697 14.408 -0.908454 3.6584 -0.908436 -9.57539 GPRESSAVG: 8794000 1.41341 35.4939 3.52315 36.2805 14.421 -0.51627 3.8673 -1.01795 -9.48904 TIMING: 8794000 CPU: 23121, 0.00258546/step Wall: 23121, 0.00258546/step, 0.86613 hours remaining, 210.839844 MB of memory in use. ENERGY: 8794000 670.9989 1912.3207 1844.4907 119.3713 -212975.8912 17987.2448 0.0000 0.0000 34297.6524 -156143.8124 296.9174 -190441.4648 -156051.0912 298.5829 -162.4152 -128.4448 560569.6986 2.1341 2.1151 PRESSURE: 8795000 -203.245 85.4981 -148.147 85.4995 40.7812 -26.1948 -148.148 -26.193 -260.172 GPRESSURE: 8795000 -226.874 37.3031 -130.959 140.223 70.1125 -19.4246 -176.915 -32.7021 -181.827 PRESSAVG: 8795000 -15.8995 9.15296 -7.31569 9.15298 -9.21198 -21.0128 -7.3157 -21.0128 20.739 GPRESSAVG: 8795000 -16.0683 9.15361 -6.86626 9.02082 -9.49294 -21.1607 -7.57645 -21.1734 21.0354 TIMING: 8795000 CPU: 23123.5, 0.00257294/step Wall: 23123.5, 0.00257294/step, 0.861219 hours remaining, 210.839844 MB of memory in use. ENERGY: 8795000 680.3146 1986.4967 1839.5952 107.5387 -212715.7264 17929.3242 0.0000 0.0000 34526.2612 -155646.1957 298.8965 -190172.4569 -155555.7530 298.8115 -140.8787 -112.8629 561904.4503 -1.4575 -1.5086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8795000 WRITING COORDINATES TO RESTART FILE AT STEP 8795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8796000 22.3283 -109.268 58.9171 -109.268 145.453 155.268 58.9176 155.268 -462.197 GPRESSURE: 8796000 57.8226 -19.2704 72.6014 -201.856 125.953 203.426 -52.3947 151.211 -381.665 PRESSAVG: 8796000 15.0275 -9.57993 5.16797 -9.57994 12.0175 1.06462 5.16798 1.06463 -15.9925 GPRESSAVG: 8796000 15.3683 -9.09466 4.77858 -10.0524 12.0243 0.633203 5.21562 0.913294 -16.0186 TIMING: 8796000 CPU: 23126.1, 0.00259008/step Wall: 23126.1, 0.00259008/step, 0.866237 hours remaining, 210.839844 MB of memory in use. ENERGY: 8796000 690.7484 1868.0732 1847.5408 113.1926 -212835.3849 18116.4344 0.0000 0.0000 34514.8027 -155684.5928 298.7973 -190199.3955 -155591.2022 298.9384 -98.1389 -65.9629 562850.9669 3.6842 3.7913 LDB: ============= START OF LOAD BALANCING ============== 23130.1 LDB: ============== END OF LOAD BALANCING =============== 23130.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23130.1 LDB: ============= START OF LOAD BALANCING ============== 23130.4 LDB: Largest compute 5796 load 0.023018 is 19.2% of average load 0.119752 LDB: Average compute 0.001362 is 1.1% of average load 0.119752 LDB: TIME 23130.4 LOAD: AVG 0.119752 MAX 0.167961 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 23130.4 LOAD: AVG 0.119752 MAX 0.167961 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: TIME 23130.4 LOAD: AVG 0.119752 MAX 0.167961 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23130.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23130.4 PRESSURE: 8797000 -329.869 -137.746 30.8233 -137.747 -152.711 96.336 30.8226 96.3361 -169.59 GPRESSURE: 8797000 -358.979 -98.1349 16.0553 -153.495 -91.5809 121.943 24.6558 41.1292 -103.332 PRESSAVG: 8797000 28.8362 -18.6469 -11.823 -18.6469 -33.6364 -3.2147 -11.8231 -3.21469 9.86277 GPRESSAVG: 8797000 29.0854 -18.6984 -11.6553 -18.566 -33.4928 -2.91098 -11.6115 -3.38976 9.83457 TIMING: 8797000 CPU: 23128.7, 0.00258816/step Wall: 23128.7, 0.00258816/step, 0.864876 hours remaining, 211.335938 MB of memory in use. ENERGY: 8797000 674.6365 1888.1450 1869.9911 117.3200 -212567.7938 17971.3210 0.0000 0.0000 34488.9175 -155557.4628 298.5732 -190046.3803 -155461.5701 299.0922 -217.3902 -184.6305 563415.3879 1.6875 1.8090 PRESSURE: 8798000 -348.875 85.6636 108.393 85.662 -303.764 -30.3557 108.393 -30.3574 -262.411 GPRESSURE: 8798000 -307.85 29.8988 127.954 206.462 -233.385 -20.9187 139.907 -25.2355 -278.26 PRESSAVG: 8798000 37.5539 -4.87261 -11.5221 -4.87258 4.18837 -15.8232 -11.5221 -15.8231 -28.6752 GPRESSAVG: 8798000 37.1003 -4.91236 -11.566 -4.4131 4.34749 -15.9437 -11.5619 -15.6001 -28.5759 TIMING: 8798000 CPU: 23131.3, 0.00256534/step Wall: 23131.3, 0.00256534/step, 0.856539 hours remaining, 211.335938 MB of memory in use. ENERGY: 8798000 675.0141 1875.2749 1860.3596 110.2876 -212245.7592 17599.6099 0.0000 0.0000 34618.7562 -155506.4569 299.6972 -190125.2131 -155408.3717 299.2533 -305.0166 -273.1648 562410.2372 4.3557 4.2906 PRESSURE: 8799000 75.9315 -85.588 118.194 -85.5889 257.791 -69.3022 118.195 -69.3036 -111.057 GPRESSURE: 8799000 112.803 -39.2267 192.932 -103.723 317.47 -67.6832 44.0418 25.211 -105.25 PRESSAVG: 8799000 -8.92031 19.65 2.62554 19.65 -19.2284 4.49874 2.62556 4.49872 27.9508 GPRESSAVG: 8799000 -8.8506 19.7648 2.7503 19.3394 -19.459 4.82928 2.6765 4.48752 27.9628 TIMING: 8799000 CPU: 23133.8, 0.00256851/step Wall: 23133.8, 0.00256851/step, 0.856882 hours remaining, 211.585938 MB of memory in use. ENERGY: 8799000 643.8496 1959.7685 1849.6753 108.9156 -213226.1278 18406.7561 0.0000 0.0000 34484.6175 -155772.5452 298.5360 -190257.1627 -155675.1485 298.8865 74.2219 108.3410 561341.8800 -0.0660 -0.1156 PRESSURE: 8800000 -56.9227 -148.831 -76.3493 -148.831 102.135 -124.099 -76.3508 -124.099 -27.8434 GPRESSURE: 8800000 -33.5864 -166.329 -63.4709 -124.787 128.847 -159.142 -56.5596 -134.256 21.8324 PRESSAVG: 8800000 -2.98089 3.80927 -9.57685 3.80925 -5.66192 -5.24388 -9.57684 -5.24383 1.92111 GPRESSAVG: 8800000 -3.11929 3.27389 -9.37483 4.21625 -5.61019 -4.89247 -9.6173 -4.87314 2.01509 TIMING: 8800000 CPU: 23136.4, 0.00257321/step Wall: 23136.4, 0.00257321/step, 0.857738 hours remaining, 211.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8800000 630.9043 1877.2215 1840.5218 118.0823 -212322.7556 18095.1284 0.0000 0.0000 34242.8792 -155518.0180 296.4432 -189760.8972 -155424.2358 299.4716 5.7898 39.0310 564060.5871 -2.2406 -2.2381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8800000 WRITING COORDINATES TO RESTART FILE AT STEP 8800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23140.5 LDB: ============== END OF LOAD BALANCING =============== 23140.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23140.5 LDB: ============= START OF LOAD BALANCING ============== 23140.8 LDB: Largest compute 5796 load 0.024136 is 20.1% of average load 0.119834 LDB: Average compute 0.001362 is 1.1% of average load 0.119834 LDB: TIME 23140.8 LOAD: AVG 0.119834 MAX 0.164959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.617 MB LDB: TIME 23140.8 LOAD: AVG 0.119834 MAX 0.164959 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.762 MB LDB: TIME 23140.8 LOAD: AVG 0.119834 MAX 0.164959 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23140.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23140.8 PRESSURE: 8801000 -125.244 -21.2417 79.9946 -21.2411 -62.9857 71.9229 79.9948 71.9228 -141.679 GPRESSURE: 8801000 -87.5361 21.1868 171.468 37.5817 -29.5226 56.8836 69.7999 63.0817 -114.996 PRESSAVG: 8801000 30.4265 -35.4426 -8.27365 -35.4426 1.67181 18.7531 -8.27367 18.7531 -25.6784 GPRESSAVG: 8801000 30.4683 -35.123 -8.47152 -35.8981 1.47495 18.2232 -8.30884 18.5723 -25.7143 TIMING: 8801000 CPU: 23139.1, 0.00264654/step Wall: 23139.1, 0.00264654/step, 0.881445 hours remaining, 210.835938 MB of memory in use. ENERGY: 8801000 658.3680 1891.6009 1822.0285 112.8928 -212429.2036 17956.3775 0.0000 0.0000 34633.6267 -155354.3093 299.8260 -189987.9359 -155260.1860 300.3766 -109.9699 -77.3517 562081.1248 2.1399 2.0763 PRESSURE: 8802000 -242.31 62.1825 132.322 62.1835 -22.3103 -29.0709 132.322 -29.0706 -87.2658 GPRESSURE: 8802000 -217.964 116.018 71.9682 79.2668 37.2827 -29.6693 89.6896 44.9578 -57.8117 PRESSAVG: 8802000 -24.3582 17.1682 -13.1411 17.1682 13.9092 5.34209 -13.1411 5.34208 9.42022 GPRESSAVG: 8802000 -24.4088 17.1175 -13.1203 17.5615 13.9856 5.3698 -13.0781 5.30898 9.2183 TIMING: 8802000 CPU: 23141.6, 0.00257513/step Wall: 23141.6, 0.00257513/step, 0.856945 hours remaining, 210.835938 MB of memory in use. ENERGY: 8802000 661.4301 1919.2630 1851.1721 102.7857 -212645.8542 18014.0404 0.0000 0.0000 34587.1209 -155510.0420 299.4234 -190097.1630 -155421.5174 300.1197 -117.2954 -79.4977 562428.0958 -0.3429 -0.4016 PRESSURE: 8803000 59.616 -42.4374 68.3618 -42.4377 -15.3148 78.0845 68.362 78.0848 19.3552 GPRESSURE: 8803000 133.96 -16.0002 102.661 -130.698 -30.5951 102.113 59.785 75.9343 63.0206 PRESSAVG: 8803000 38.4559 -5.17651 11.6736 -5.17653 -22.073 20.7672 11.6737 20.7672 -9.06125 GPRESSAVG: 8803000 38.6618 -5.59224 11.6756 -5.07931 -22.1363 20.9496 11.647 20.6386 -9.19275 TIMING: 8803000 CPU: 23144.2, 0.00257579/step Wall: 23144.2, 0.00257579/step, 0.856451 hours remaining, 210.835938 MB of memory in use. ENERGY: 8803000 605.1621 1878.2536 1869.3541 112.0784 -213156.4895 18226.5430 0.0000 0.0000 34648.0028 -155817.0956 299.9504 -190465.0983 -155722.3913 299.3854 21.2188 55.4617 562526.5296 2.4406 2.4442 PRESSURE: 8804000 127.794 -71.8967 147.081 -71.8978 225.486 -56.5575 147.081 -56.5568 -54.8331 GPRESSURE: 8804000 168.432 -16.1216 138.089 -83.6918 243.876 -77.6487 125.752 -68.0535 -4.47303 PRESSAVG: 8804000 0.625614 -10.6263 23.2911 -10.6263 1.94834 -27.6626 23.2911 -27.6626 1.26596 GPRESSAVG: 8804000 0.45074 -10.5064 23.0549 -10.9332 2.26894 -27.7031 23.4682 -27.8153 1.26099 TIMING: 8804000 CPU: 23146.8, 0.00257556/step Wall: 23146.8, 0.00257556/step, 0.855659 hours remaining, 210.835938 MB of memory in use. ENERGY: 8804000 617.7418 1910.7037 1840.6650 96.1374 -213271.7838 18511.4914 0.0000 0.0000 34539.6194 -155755.4252 299.0121 -190295.0446 -155658.2654 298.5499 99.4824 135.9452 562641.1388 1.2800 1.3269 LDB: ============= START OF LOAD BALANCING ============== 23150.8 LDB: ============== END OF LOAD BALANCING =============== 23150.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23150.8 LDB: ============= START OF LOAD BALANCING ============== 23151.1 LDB: Largest compute 5796 load 0.023543 is 19.7% of average load 0.119767 LDB: Average compute 0.001366 is 1.1% of average load 0.119767 LDB: TIME 23151.1 LOAD: AVG 0.119767 MAX 0.165213 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 23151.1 LOAD: AVG 0.119767 MAX 0.165213 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.145 MB LDB: TIME 23151.1 LOAD: AVG 0.119767 MAX 0.165213 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.145 MB LDB: ============== END OF LOAD BALANCING =============== 23151.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23151.1 PRESSURE: 8805000 71.4471 35.2841 -88.7942 35.2855 8.79437 75.9889 -88.7939 75.9889 19.0227 GPRESSURE: 8805000 91.1926 100.842 -45.0564 29.8774 36.6201 42.2919 13.1533 -6.96404 69.8095 PRESSAVG: 8805000 14.7003 6.44537 8.89594 6.44542 -37.7915 -1.26089 8.89594 -1.26086 11.0667 GPRESSAVG: 8805000 14.8622 6.85875 8.79023 6.29497 -38.1754 -1.27248 9.17887 -1.27691 11.4003 TIMING: 8805000 CPU: 23149.4, 0.00259331/step Wall: 23149.4, 0.00259331/step, 0.860836 hours remaining, 211.347656 MB of memory in use. ENERGY: 8805000 646.5123 1891.6071 1862.5648 104.1370 -212892.9003 18096.6399 0.0000 0.0000 34596.7701 -155694.6690 299.5069 -190291.4391 -155599.9477 299.2575 33.0880 65.8741 561104.2556 -4.0082 -3.9710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8805000 WRITING COORDINATES TO RESTART FILE AT STEP 8805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8806000 181.703 -20.9513 -32.5129 -20.9526 -79.7589 -23.1611 -32.5136 -23.1604 61.0724 GPRESSURE: 8806000 175.126 -84.5913 -73.9639 -11.4722 -0.722121 -19.2435 74.0482 -30.832 89.1903 PRESSAVG: 8806000 34.0273 -32.1472 -25.0601 -32.1472 -0.362147 -5.64717 -25.0601 -5.64717 -50.9212 GPRESSAVG: 8806000 33.9449 -32.6553 -24.781 -32.3331 -0.0436413 -5.68639 -25.0705 -5.68726 -51.0329 TIMING: 8806000 CPU: 23152, 0.00263588/step Wall: 23152, 0.00263588/step, 0.874232 hours remaining, 211.472656 MB of memory in use. ENERGY: 8806000 637.6646 1897.1557 1835.9708 99.5704 -212935.4853 18119.7703 0.0000 0.0000 34453.3868 -155891.9668 298.2656 -190345.3535 -155797.6027 298.8702 54.3390 87.8649 561404.3965 -5.7520 -5.7106 PRESSURE: 8807000 -80.3581 73.6806 39.7994 73.6801 -77.7928 -113.663 39.7988 -113.664 -163.797 GPRESSURE: 8807000 -32.0079 107.187 85.1116 38.4321 -57.2587 -95.3273 17.4622 -98.6919 -131.6 PRESSAVG: 8807000 23.4011 -4.38448 16.8408 -4.3845 1.8245 9.35347 16.8408 9.35349 -10.0534 GPRESSAVG: 8807000 23.6546 -4.134 16.9851 -4.48887 1.82578 9.41622 16.0115 9.94545 -10.1891 TIMING: 8807000 CPU: 23154.6, 0.00257639/step Wall: 23154.6, 0.00257639/step, 0.853787 hours remaining, 211.472656 MB of memory in use. ENERGY: 8807000 635.0608 1844.9201 1851.7540 102.3441 -212985.4624 17967.4653 0.0000 0.0000 34462.3351 -156121.5830 298.3431 -190583.9181 -156025.2557 297.9209 -107.3161 -73.6222 560455.6623 5.0574 5.0971 PRESSURE: 8808000 44.3617 -61.7846 6.59456 -61.7854 -130.175 -14.9231 6.59477 -14.9232 -3.26817 GPRESSURE: 8808000 7.01316 -91.9495 -21.3952 -21.8224 -112.314 -87.8093 -10.2422 82.4341 105.09 PRESSAVG: 8808000 -14.6026 -0.753358 9.28611 -0.753321 11.1247 29.6899 9.28609 29.6898 -2.65709 GPRESSAVG: 8808000 -14.4442 -0.745002 9.05471 -0.477223 11.1328 29.7702 9.82689 29.5076 -2.58208 TIMING: 8808000 CPU: 23157.2, 0.00256444/step Wall: 23157.2, 0.00256444/step, 0.849113 hours remaining, 211.472656 MB of memory in use. ENERGY: 8808000 675.3583 1926.9362 1870.5813 116.6190 -213346.1890 18355.9794 0.0000 0.0000 34450.1334 -155950.5814 298.2375 -190400.7148 -155856.0731 298.1878 -29.6937 -0.0701 560323.5678 -2.0450 -1.9645 LDB: ============= START OF LOAD BALANCING ============== 23161.2 LDB: ============== END OF LOAD BALANCING =============== 23161.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23161.2 LDB: ============= START OF LOAD BALANCING ============== 23161.4 LDB: Largest compute 5796 load 0.024165 is 20.1% of average load 0.119949 LDB: Average compute 0.001363 is 1.1% of average load 0.119949 LDB: TIME 23161.5 LOAD: AVG 0.119949 MAX 0.164129 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 23161.5 LOAD: AVG 0.119949 MAX 0.164129 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: TIME 23161.5 LOAD: AVG 0.119949 MAX 0.164129 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23161.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23161.5 PRESSURE: 8809000 -258.732 63.9289 -34.3388 63.9278 -178.401 -54.3536 -34.3387 -54.3533 -213.549 GPRESSURE: 8809000 -241.714 72.8925 -52.1512 26.557 -147.123 -8.77998 39.8019 -59.3833 -170.998 PRESSAVG: 8809000 -34.1748 6.22327 9.77882 6.22328 16.0759 21.8457 9.7788 21.8456 25.2694 GPRESSAVG: 8809000 -34.2029 6.09889 9.85137 6.45297 15.7445 21.8639 9.87087 21.8446 25.4395 TIMING: 8809000 CPU: 23159.8, 0.00258819/step Wall: 23159.8, 0.00258819/step, 0.856259 hours remaining, 211.347656 MB of memory in use. ENERGY: 8809000 643.6033 1890.6037 1839.8227 114.8414 -212460.3409 17723.5877 0.0000 0.0000 34352.6111 -155895.2710 297.3932 -190247.8821 -155806.8102 298.4586 -216.8942 -186.6119 562277.4666 2.3902 2.3270 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8810000 WRITING COORDINATES TO RESTART FILE AT STEP 8810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8810000 -434.775 93.8363 -58.7033 93.8364 -262.997 -36.5813 -58.702 -36.5805 -220.258 GPRESSURE: 8810000 -364.988 175.069 -98.6564 102.532 -245.314 -7.84582 30.6911 -35.4303 -200.411 PRESSAVG: 8810000 3.06524 -7.3628 -13.273 -7.36277 12.5685 -22.1707 -13.273 -22.1706 -5.7235 GPRESSAVG: 8810000 3.09844 -7.09093 -12.9333 -7.58231 12.6047 -21.8021 -13.8517 -22.595 -5.67707 TIMING: 8810000 CPU: 23162.3, 0.0025874/step Wall: 23162.3, 0.0025874/step, 0.855278 hours remaining, 211.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8810000 665.2730 1875.9069 1864.5538 110.6261 -212597.2065 17855.6367 0.0000 0.0000 34374.3531 -155850.8568 297.5814 -190225.2099 -155757.2232 298.4179 -306.0100 -270.2378 564169.6564 3.3034 3.3420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8810000 PRESSURE: 8811000 -108.015 -51.8043 -142.382 -51.8056 108.06 45.6552 -142.38 45.6555 119.825 GPRESSURE: 8811000 -138.966 -69.3617 -141.974 -45.6352 186.018 122.727 -130.523 -17.7057 159.038 PRESSAVG: 8811000 34.0617 -4.29459 -8.41983 -4.29462 -8.51382 28.824 -8.4198 28.8239 -16.1085 GPRESSAVG: 8811000 34.2387 -4.62143 -8.95401 -4.28631 -8.67834 28.3732 -8.42113 29.4597 -16.0362 TIMING: 8811000 CPU: 23164.9, 0.00257146/step Wall: 23164.9, 0.00257146/step, 0.849296 hours remaining, 211.347656 MB of memory in use. ENERGY: 8811000 624.7183 1859.1430 1848.1631 94.6234 -213207.5511 18305.4450 0.0000 0.0000 34527.5932 -155947.8651 298.9080 -190475.4583 -155856.0757 298.8853 39.9568 68.6964 561180.1436 3.1465 3.1747 PRESSURE: 8812000 -179.324 22.3533 -107.171 22.3531 153.828 54.1002 -107.17 54.099 69.8939 GPRESSURE: 8812000 -117.842 52.3606 -140.703 9.59413 165.769 116.431 -67.3803 87.4637 96.4263 PRESSAVG: 8812000 -33.8006 -22.9755 -26.8971 -22.9755 15.1195 1.61165 -26.8971 1.61161 15.576 GPRESSAVG: 8812000 -33.977 -23.1271 -26.9661 -22.7058 15.364 1.66286 -26.9022 1.50375 15.305 TIMING: 8812000 CPU: 23167.5, 0.00256149/step Wall: 23167.5, 0.00256149/step, 0.845292 hours remaining, 211.347656 MB of memory in use. ENERGY: 8812000 647.7555 1845.3384 1838.4475 100.5133 -213034.5803 18209.9221 0.0000 0.0000 34750.2034 -155642.4002 300.8352 -190392.6035 -155559.2909 299.7570 14.7994 48.1178 562336.6302 -1.0351 -1.1027 LDB: ============= START OF LOAD BALANCING ============== 23171.5 LDB: ============== END OF LOAD BALANCING =============== 23171.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23171.5 LDB: ============= START OF LOAD BALANCING ============== 23171.8 LDB: Largest compute 5796 load 0.023746 is 19.8% of average load 0.119783 LDB: Average compute 0.001354 is 1.1% of average load 0.119783 LDB: TIME 23171.8 LOAD: AVG 0.119783 MAX 0.162869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 23171.8 LOAD: AVG 0.119783 MAX 0.162869 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 23171.8 LOAD: AVG 0.119783 MAX 0.162869 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 23171.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23171.8 PRESSURE: 8813000 38.8214 6.36842 3.91788 6.36837 -230.022 -56.4774 3.91859 -56.4763 122.301 GPRESSURE: 8813000 81.9635 -4.4272 44.3224 -88.0369 -179.21 -88.176 22.4115 -42.2774 117.353 PRESSAVG: 8813000 8.99488 13.8607 -20.3006 13.8607 -21.9811 37.0955 -20.3005 37.0955 2.16398 GPRESSAVG: 8813000 9.08577 14.0294 -19.8727 13.4098 -22.2412 36.9657 -20.3124 37.1495 2.27592 TIMING: 8813000 CPU: 23170, 0.00257273/step Wall: 23170, 0.00257273/step, 0.848285 hours remaining, 210.191406 MB of memory in use. ENERGY: 8813000 581.6824 1871.6213 1874.0646 103.5031 -212680.4621 18000.5700 0.0000 0.0000 34564.9281 -155684.0926 299.2312 -190249.0207 -155579.4598 299.4449 -22.9665 6.7021 562084.0000 -3.6074 -3.6265 PRESSURE: 8814000 -6.45743 -28.0043 88.4414 -28.0046 -12.053 -99.7681 88.4415 -99.7677 -72.9049 GPRESSURE: 8814000 34.4412 62.7258 3.33553 -100.953 3.97196 -112.503 143.514 -105.377 -35.1537 PRESSAVG: 8814000 0.902534 -0.176404 27.5801 -0.176385 -21.6541 6.05102 27.5802 6.05103 26.2824 GPRESSAVG: 8814000 0.777708 -0.800133 26.9789 0.105054 -21.3983 6.40433 27.5417 5.65836 26.4888 TIMING: 8814000 CPU: 23172.6, 0.00255773/step Wall: 23172.6, 0.00255773/step, 0.842631 hours remaining, 210.191406 MB of memory in use. ENERGY: 8814000 672.1266 1911.3077 1817.1621 116.8631 -212823.4415 18099.2081 0.0000 0.0000 34490.5557 -155716.2182 298.5874 -190206.7739 -155626.3080 299.3555 -30.4718 1.0865 562790.1125 1.8436 1.9561 PRESSURE: 8815000 -78.7874 -14.716 -77.3179 -14.7144 -25.3214 -60.0061 -77.3174 -60.0048 18.3983 GPRESSURE: 8815000 -36.7322 -50.509 3.44937 -56.2226 -1.59187 -54.2732 -59.2313 -68.2323 63.2974 PRESSAVG: 8815000 7.07213 -31.0238 5.29652 -31.0239 9.19764 -18.2839 5.29657 -18.2839 -18.081 GPRESSAVG: 8815000 7.17193 -30.7812 5.67849 -31.0472 9.06113 -17.8055 5.47527 -17.9723 -18.1459 TIMING: 8815000 CPU: 23175.2, 0.00256899/step Wall: 23175.2, 0.00256899/step, 0.845627 hours remaining, 210.191406 MB of memory in use. ENERGY: 8815000 626.9809 1915.9418 1835.3802 103.2440 -213097.8474 18238.6884 0.0000 0.0000 34705.8190 -155671.7931 300.4509 -190377.6121 -155582.5940 299.3890 -28.5702 8.3244 559971.9673 -0.6037 -0.6376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8815000 WRITING COORDINATES TO RESTART FILE AT STEP 8815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8816000 18.8425 25.2084 -23.7768 25.2089 -13.3238 209.273 -23.7777 209.273 -191.042 GPRESSURE: 8816000 40.3053 41.7892 -6.46152 16.0687 -4.24706 233.995 -67.8154 174.065 -114.427 PRESSAVG: 8816000 -13.6479 -18.0915 -12.5678 -18.0915 1.06568 -15.5569 -12.5678 -15.557 29.8709 GPRESSAVG: 8816000 -13.7972 -18.1163 -12.6352 -18.1964 1.23236 -15.6178 -12.7402 -15.5688 29.8405 TIMING: 8816000 CPU: 23177.8, 0.0026289/step Wall: 23177.8, 0.0026289/step, 0.864616 hours remaining, 210.191406 MB of memory in use. ENERGY: 8816000 645.4567 1861.3865 1839.8749 105.6183 -212798.4744 18143.3616 0.0000 0.0000 34635.8342 -155566.9421 299.8451 -190202.7763 -155465.4404 300.1845 -61.8409 -26.1230 564313.8576 5.7629 5.7585 LDB: ============= START OF LOAD BALANCING ============== 23181.8 LDB: ============== END OF LOAD BALANCING =============== 23181.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23181.8 LDB: ============= START OF LOAD BALANCING ============== 23182.1 LDB: Largest compute 5796 load 0.023886 is 19.9% of average load 0.119853 LDB: Average compute 0.001354 is 1.1% of average load 0.119853 LDB: TIME 23182.1 LOAD: AVG 0.119853 MAX 0.16757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 23182.1 LOAD: AVG 0.119853 MAX 0.16757 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 23182.1 LOAD: AVG 0.119853 MAX 0.16757 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23182.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23182.1 PRESSURE: 8817000 -68.0396 -12.3433 89.9352 -12.3446 -36.2728 -43.0546 89.9343 -43.0537 -40.3213 GPRESSURE: 8817000 -62.2649 -17.7131 186.288 21.437 -4.59004 21.8374 188.613 -128.926 18.3777 PRESSAVG: 8817000 -31.3181 45.6201 -8.09218 45.6201 1.38622 -6.09612 -8.09222 -6.0961 38.7898 GPRESSAVG: 8817000 -31.2604 45.3018 -8.07424 45.7501 1.29531 -6.18342 -8.3828 -6.11557 38.9431 TIMING: 8817000 CPU: 23180.4, 0.00258179/step Wall: 23180.4, 0.00258179/step, 0.848404 hours remaining, 210.578125 MB of memory in use. ENERGY: 8817000 601.4874 1920.8718 1841.2727 104.4885 -212737.2937 18144.1164 0.0000 0.0000 34613.7972 -155511.2598 299.6543 -190125.0570 -155422.2538 300.1692 -48.2112 -16.1591 562664.7273 2.9526 2.9926 PRESSURE: 8818000 -143.69 -56.2546 -76.1227 -56.2544 -91.2721 -50.9447 -76.1224 -50.9463 -134.353 GPRESSURE: 8818000 -101.062 -60.9403 -38.3979 -101.374 -43.1862 -55.3904 -67.207 -18.3467 -123.919 PRESSAVG: 8818000 -11.7194 13.2767 27.7351 13.2767 55.942 -1.03992 27.7351 -1.03992 -26.5836 GPRESSAVG: 8818000 -11.6207 13.3624 27.7782 13.1985 56.0905 -1.46559 27.9585 -1.2845 -26.6675 TIMING: 8818000 CPU: 23183, 0.00256638/step Wall: 23183, 0.00256638/step, 0.842627 hours remaining, 210.578125 MB of memory in use. ENERGY: 8818000 656.6663 1866.9920 1845.4494 102.8979 -212772.8876 17989.1452 0.0000 0.0000 34554.1953 -155757.5415 299.1383 -190311.7368 -155663.6901 298.8862 -123.1051 -89.3890 562608.4810 5.8797 5.9341 PRESSURE: 8819000 36.6487 122.076 50.3515 122.075 2.40395 -66.5616 50.3512 -66.5625 103.517 GPRESSURE: 8819000 26.5727 167.439 107.446 174.492 61.3631 -39.1156 78.3557 11.0111 146.708 PRESSAVG: 8819000 -19.1832 21.0121 -3.2994 21.0121 -29.901 7.01831 -3.29934 7.01833 32.3463 GPRESSAVG: 8819000 -19.1249 21.1151 -3.03742 20.8402 -30.0509 7.63006 -3.09929 6.9539 32.5134 TIMING: 8819000 CPU: 23185.5, 0.00256634/step Wall: 23185.5, 0.00256634/step, 0.841902 hours remaining, 210.578125 MB of memory in use. ENERGY: 8819000 615.5757 1835.7522 1857.9930 108.7629 -212882.0193 18110.4010 0.0000 0.0000 34792.1578 -155561.3767 301.1984 -190353.5345 -155462.4763 299.4775 47.5232 78.2146 562565.4899 -5.5793 -5.5542 PRESSURE: 8820000 3.32964 -133.837 -40.3803 -133.836 -143.027 1.11097 -40.3792 1.11036 -23.019 GPRESSURE: 8820000 15.914 -72.2369 19.4864 -169.065 -118.9 -6.1341 -106.005 46.4159 16.4028 PRESSAVG: 8820000 15.8191 -18.4754 18.4088 -18.4755 -19.2937 -13.603 18.4088 -13.603 0.565636 GPRESSAVG: 8820000 15.6091 -18.6418 17.7817 -18.4855 -19.2114 -14.0283 18.6607 -13.2041 0.660024 TIMING: 8820000 CPU: 23188.1, 0.00259154/step Wall: 23188.1, 0.00259154/step, 0.849449 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8820000 608.6505 1891.4632 1837.7942 118.9897 -213152.1118 18281.2709 0.0000 0.0000 34265.8618 -156148.0816 296.6422 -190413.9433 -156060.7042 298.7191 -54.2389 -28.8612 563137.0415 -0.9696 -0.9808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8820000 WRITING COORDINATES TO RESTART FILE AT STEP 8820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23192.6 LDB: ============== END OF LOAD BALANCING =============== 23192.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23192.6 LDB: ============= START OF LOAD BALANCING ============== 23192.8 LDB: Largest compute 5796 load 0.024237 is 20.2% of average load 0.119855 LDB: Average compute 0.001350 is 1.1% of average load 0.119855 LDB: TIME 23192.8 LOAD: AVG 0.119855 MAX 0.16308 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.727 MB LDB: TIME 23192.8 LOAD: AVG 0.119855 MAX 0.16308 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.934 MB LDB: TIME 23192.8 LOAD: AVG 0.119855 MAX 0.16308 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.934 MB LDB: ============== END OF LOAD BALANCING =============== 23192.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23192.8 PRESSURE: 8821000 63.5196 -50.4782 -142.438 -50.479 86.6713 133.734 -142.437 133.734 -140.291 GPRESSURE: 8821000 150.837 -158.448 -87.897 6.26115 84.7459 79.4052 -194.098 130.02 -123.221 PRESSAVG: 8821000 -8.72138 -29.15 -0.586974 -29.15 5.27601 9.68601 -0.586975 9.686 1.59561 GPRESSAVG: 8821000 -8.5586 -29.3794 -0.227548 -29.4389 5.2146 9.43104 -0.592311 9.49425 1.37277 TIMING: 8821000 CPU: 23191.1, 0.00301561/step Wall: 23191.1, 0.00301561/step, 0.987611 hours remaining, 212.167969 MB of memory in use. ENERGY: 8821000 643.5187 1905.2351 1831.0218 101.2886 -213425.4381 18325.3536 0.0000 0.0000 34526.3376 -156092.6826 298.8972 -190619.0203 -155996.6544 298.6262 3.2999 37.4542 560935.5039 -0.6166 -0.6571 PRESSURE: 8822000 -128.236 7.5073 -43.8979 7.50755 17.3008 153.76 -43.8984 153.758 51.1516 GPRESSURE: 8822000 -88.3383 -6.29471 -115.463 60.2624 22.0933 178.102 -105.755 239.163 103.763 PRESSAVG: 8822000 -8.41816 -7.71346 -24.456 -7.71348 22.6437 -18.0298 -24.456 -18.0298 13.2305 GPRESSAVG: 8822000 -8.41104 -7.54305 -24.9538 -7.67145 22.751 -17.9451 -24.6045 -18.1852 13.096 TIMING: 8822000 CPU: 23193.7, 0.00256409/step Wall: 23193.7, 0.00256409/step, 0.839027 hours remaining, 212.371094 MB of memory in use. ENERGY: 8822000 657.7574 1894.7578 1845.8409 110.5509 -213224.4386 18257.3822 0.0000 0.0000 34409.7462 -156048.4031 297.8878 -190458.1493 -155957.9273 298.4169 -19.9277 12.5058 563197.6489 9.1520 9.1453 PRESSURE: 8823000 -113.123 -80.1109 82.0057 -80.1114 -167.072 143.84 82.0059 143.84 18.5842 GPRESSURE: 8823000 -140.504 -106.895 16.5081 -63.8772 -80.8009 137.659 74.7076 124.639 50.8593 PRESSAVG: 8823000 -3.19537 -27.3384 15.19 -27.3385 19.6162 12.0189 15.19 12.0189 -9.23132 GPRESSAVG: 8823000 -3.05508 -27.1921 15.5205 -27.2806 19.6144 11.8003 15.0961 12.0118 -9.35731 TIMING: 8823000 CPU: 23196.3, 0.0025684/step Wall: 23196.3, 0.0025684/step, 0.839723 hours remaining, 212.371094 MB of memory in use. ENERGY: 8823000 636.6816 1841.1940 1835.0519 96.9762 -213120.7371 18126.9892 0.0000 0.0000 34740.3910 -155843.4532 300.7502 -190583.8442 -155744.5240 298.4904 -87.2038 -56.8152 562509.8664 2.3965 2.4007 PRESSURE: 8824000 191.198 -132.965 111.932 -132.964 187.715 111.347 111.931 111.347 34.9169 GPRESSURE: 8824000 181.554 -201.461 131.23 -125.765 206.886 104.321 131.831 137.132 124.917 PRESSAVG: 8824000 -35.6805 13.7544 5.84777 13.7545 34.2019 6.7268 5.84778 6.72681 19.0442 GPRESSAVG: 8824000 -35.8117 13.4015 5.63779 14.2334 34.0372 6.58189 6.24666 6.45021 19.1994 TIMING: 8824000 CPU: 23198.8, 0.0025655/step Wall: 23198.8, 0.0025655/step, 0.838065 hours remaining, 212.371094 MB of memory in use. ENERGY: 8824000 622.0397 1892.7747 1856.9125 100.0194 -213390.2069 18552.1649 0.0000 0.0000 34598.6765 -155767.6192 299.5234 -190366.2957 -155667.8043 299.2689 137.9435 171.1188 561382.1019 5.8552 5.8083 LDB: ============= START OF LOAD BALANCING ============== 23202.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23202.8 LDB: =============== DONE WITH MIGRATION ================ 23202.8 LDB: ============= START OF LOAD BALANCING ============== 23203.1 LDB: Largest compute 5796 load 0.023463 is 19.6% of average load 0.119837 LDB: Average compute 0.001350 is 1.1% of average load 0.119837 LDB: TIME 23203.1 LOAD: AVG 0.119837 MAX 0.166272 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.66 MB LDB: TIME 23203.1 LOAD: AVG 0.119837 MAX 0.166272 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: TIME 23203.1 LOAD: AVG 0.119837 MAX 0.166272 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: ============== END OF LOAD BALANCING =============== 23203.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23203.1 PRESSURE: 8825000 -244.46 -56.3749 -30.7578 -56.374 -224.551 131.06 -30.7573 131.061 -53.3808 GPRESSURE: 8825000 -197.908 -55.4112 -53.4164 -26.1973 -157.325 143.49 -4.39187 93.1205 -66.1426 PRESSAVG: 8825000 0.456308 1.5199 19.9816 1.5199 -14.7576 -15.3105 19.9816 -15.3106 29.1615 GPRESSAVG: 8825000 0.404255 1.60925 19.8078 1.36286 -14.5562 -15.2459 19.8429 -15.3731 29.1912 TIMING: 8825000 CPU: 23201.4, 0.00258371/step Wall: 23201.4, 0.00258371/step, 0.843293 hours remaining, 209.660156 MB of memory in use. ENERGY: 8825000 642.5454 1841.7380 1835.2111 114.2915 -212898.2397 17990.1680 0.0000 0.0000 34493.3886 -155980.8970 298.6119 -190474.2856 -155889.1685 299.2856 -174.1308 -140.4586 560685.9015 4.9534 5.0131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8825000 WRITING COORDINATES TO RESTART FILE AT STEP 8825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8826000 279.029 -27.1078 -31.6369 -27.1072 158.123 123.537 -31.6376 123.538 -74.1595 GPRESSURE: 8826000 250.742 0.0180428 18.5654 11.4567 191.351 192.664 -54.1631 79.0024 9.66788 PRESSAVG: 8826000 -19.8697 -0.813807 2.61057 -0.813753 -6.38199 14.9876 2.61059 14.9876 13.369 GPRESSAVG: 8826000 -20.011 -0.208349 3.0944 -1.2196 -6.42597 14.9483 2.51943 14.9782 13.2953 TIMING: 8826000 CPU: 23204, 0.00258531/step Wall: 23204, 0.00258531/step, 0.843099 hours remaining, 209.660156 MB of memory in use. ENERGY: 8826000 685.7688 1945.9905 1805.5798 110.0742 -213497.9650 18597.5762 0.0000 0.0000 34684.1625 -155668.8129 300.2635 -190352.9754 -155575.8575 299.3324 120.9974 150.5870 561680.1189 -4.2942 -4.3805 PRESSURE: 8827000 -36.043 -14.6073 149.254 -14.6074 -54.545 17.4138 149.254 17.4143 -82.7412 GPRESSURE: 8827000 24.7825 50.5255 46.77 -30.2768 -68.4894 7.94297 174.596 -54.6504 -31.8514 PRESSAVG: 8827000 -5.92351 -14.8312 6.2518 -14.8312 43.0671 7.25912 6.25182 7.25912 -8.94026 GPRESSAVG: 8827000 -5.71007 -14.7732 6.00652 -14.5472 42.9902 6.82849 6.89433 7.49159 -9.08986 TIMING: 8827000 CPU: 23206.6, 0.00256325/step Wall: 23206.6, 0.00256325/step, 0.835193 hours remaining, 209.660156 MB of memory in use. ENERGY: 8827000 644.0623 1867.4953 1855.6741 105.5084 -212653.6664 17892.5296 0.0000 0.0000 34743.7927 -155544.6040 300.7797 -190288.3968 -155453.8148 299.4079 -57.7764 -25.1861 560954.4882 9.4011 9.3968 PRESSURE: 8828000 111.24 -36.4854 48.0813 -36.4852 114.728 -24.3379 48.0814 -24.3377 345.083 GPRESSURE: 8828000 123.499 -30.1134 55.7973 -30.6846 112.216 -15.4125 51.483 -102.572 436.516 PRESSAVG: 8828000 20.5291 1.29618 35.8932 1.2962 -21.7088 3.19807 35.8932 3.19808 -3.99713 GPRESSAVG: 8828000 20.2532 0.720909 35.4615 1.48917 -21.8869 3.47922 35.7431 3.16881 -3.60467 TIMING: 8828000 CPU: 23209.1, 0.00256843/step Wall: 23209.1, 0.00256843/step, 0.836166 hours remaining, 209.660156 MB of memory in use. ENERGY: 8828000 601.9168 1913.5885 1841.7390 95.4561 -213045.5534 18341.5730 0.0000 0.0000 34500.0632 -155751.2169 298.6697 -190251.2801 -155660.7932 299.8258 190.3502 224.0769 560985.6978 -1.7256 -1.7461 LDB: ============= START OF LOAD BALANCING ============== 23213.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23213.1 LDB: =============== DONE WITH MIGRATION ================ 23213.1 LDB: ============= START OF LOAD BALANCING ============== 23213.4 LDB: Largest compute 5796 load 0.023942 is 20.0% of average load 0.119799 LDB: Average compute 0.001351 is 1.1% of average load 0.119799 LDB: TIME 23213.4 LOAD: AVG 0.119799 MAX 0.171248 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.66 MB LDB: TIME 23213.4 LOAD: AVG 0.119799 MAX 0.171248 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: TIME 23213.4 LOAD: AVG 0.119799 MAX 0.171248 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: ============== END OF LOAD BALANCING =============== 23213.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23213.4 PRESSURE: 8829000 -93.2805 103.762 -69.6231 103.761 -77.2744 74.8441 -69.6242 74.843 -145.447 GPRESSURE: 8829000 -30.6652 86.4441 -5.94058 149.993 -51.4678 95.5764 -62.664 119.3 -135.761 PRESSAVG: 8829000 8.29574 10.0182 -16.5891 10.0182 12.8399 23.8883 -16.5891 23.8883 -15.4016 GPRESSAVG: 8829000 8.36216 10.3534 -16.5402 9.82507 12.8796 24.1793 -16.4698 24.1246 -15.4097 TIMING: 8829000 CPU: 23211.7, 0.00258852/step Wall: 23211.7, 0.00258852/step, 0.841989 hours remaining, 210.171875 MB of memory in use. ENERGY: 8829000 621.1337 1903.0008 1844.3292 97.8991 -212896.9649 18045.8478 0.0000 0.0000 34492.7258 -155892.0286 298.6062 -190384.7543 -155794.0181 299.0466 -105.3339 -72.6314 562625.9640 1.9113 1.9440 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8830000 WRITING COORDINATES TO RESTART FILE AT STEP 8830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8830000 -48.5785 -163.357 -121.521 -163.358 -21.1839 -64.6453 -121.521 -64.6448 -75.2241 GPRESSURE: 8830000 -58.8366 -256.121 -101.567 -16.8527 26.2186 -99.9062 -171.725 -45.4451 -26.792 PRESSAVG: 8830000 32.2689 -10.5844 -4.72199 -10.5844 -10.6851 14.8961 -4.72198 14.8961 -28.1776 GPRESSAVG: 8830000 31.9113 -11.1807 -4.43692 -10.3992 -10.6885 14.9215 -4.98732 14.7739 -28.0289 TIMING: 8830000 CPU: 23214.3, 0.00263802/step Wall: 23214.3, 0.00263802/step, 0.857355 hours remaining, 210.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8830000 645.8463 1905.9876 1832.9129 113.2285 -212520.8532 17935.0896 0.0000 0.0000 34542.9421 -155544.8461 299.0409 -190087.7883 -155450.5515 299.5120 -48.3288 -19.8033 561870.5696 -2.1980 -2.2687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8830000 PRESSURE: 8831000 -84.1468 84.472 -62.766 84.4714 -152.136 146.131 -62.7655 146.131 265.074 GPRESSURE: 8831000 -63.5124 3.89521 -43.074 194.103 -86.4084 117.287 -52.1372 98.4905 278.281 PRESSAVG: 8831000 0.834439 -17.1097 5.65263 -17.1097 -8.56343 8.27108 5.6526 8.27112 12.3515 GPRESSAVG: 8831000 0.845773 -16.8699 5.98368 -17.3359 -8.78272 8.17561 5.69554 8.32388 12.3955 TIMING: 8831000 CPU: 23216.9, 0.00257526/step Wall: 23216.9, 0.00257526/step, 0.836244 hours remaining, 210.171875 MB of memory in use. ENERGY: 8831000 627.5680 1849.5785 1825.5692 104.4374 -212663.3673 18225.7277 0.0000 0.0000 34634.0427 -155396.4439 299.8296 -190030.4866 -155303.2536 300.1793 9.5973 42.7868 564033.0510 1.5408 1.4862 PRESSURE: 8832000 -127.191 8.49602 -53.8848 8.49564 -110.814 122.81 -53.8861 122.81 -145.376 GPRESSURE: 8832000 -50.7978 24.56 -4.60527 -33.6208 -93.73 133.34 -40.8466 137.616 -137.466 PRESSAVG: 8832000 30.5921 -9.7597 -4.32396 -9.75974 -30.7491 -25.2738 -4.32396 -25.2738 9.3457 GPRESSAVG: 8832000 30.6214 -9.48322 -5.01574 -10.2193 -30.5288 -25.2887 -4.04363 -25.1314 9.07539 TIMING: 8832000 CPU: 23219.5, 0.00256241/step Wall: 23219.5, 0.00256241/step, 0.83136 hours remaining, 210.171875 MB of memory in use. ENERGY: 8832000 688.2400 1883.5896 1834.9678 111.2908 -212971.0637 18163.1582 0.0000 0.0000 34577.1942 -155712.6231 299.3374 -190289.8173 -155621.0236 299.4186 -127.7939 -93.9980 561719.2847 3.0629 3.0560 LDB: ============= START OF LOAD BALANCING ============== 23223.5 LDB: ============== END OF LOAD BALANCING =============== 23223.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23223.5 LDB: ============= START OF LOAD BALANCING ============== 23223.8 LDB: Largest compute 5796 load 0.024531 is 20.5% of average load 0.119757 LDB: Average compute 0.001355 is 1.1% of average load 0.119757 LDB: TIME 23223.8 LOAD: AVG 0.119757 MAX 0.169604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.172 MB LDB: TIME 23223.8 LOAD: AVG 0.119757 MAX 0.169604 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 23223.8 LOAD: AVG 0.119757 MAX 0.169604 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: ============== END OF LOAD BALANCING =============== 23223.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23223.8 PRESSURE: 8833000 162.784 -25.2685 118.753 -25.2688 -222.556 43.2348 118.753 43.2352 -78.5467 GPRESSURE: 8833000 265.301 -86.9491 153.669 -0.287756 -256.586 74.9892 96.315 6.01046 -53.2965 PRESSAVG: 8833000 -5.36285 12.6828 9.48123 12.6828 -6.97195 23.6215 9.48123 23.6215 12.472 GPRESSAVG: 8833000 -5.16947 12.4785 9.4981 12.8919 -7.22058 24.1237 9.4043 23.3841 12.3404 TIMING: 8833000 CPU: 23222.1, 0.00258173/step Wall: 23222.1, 0.00258173/step, 0.836911 hours remaining, 211.406250 MB of memory in use. ENERGY: 8833000 628.9044 1887.3293 1837.1412 110.9956 -212772.9365 18155.8774 0.0000 0.0000 34644.6656 -155508.0229 299.9215 -190152.6886 -155413.7940 299.4905 -46.1062 -14.8607 562670.5832 0.0457 -0.0165 PRESSURE: 8834000 -74.6764 31.6862 57.1339 31.6872 -16.9514 -67.1788 57.1343 -67.1793 78.805 GPRESSURE: 8834000 -32.2672 -13.7612 6.09419 29.7557 62.9745 -73.7559 31.5019 -66.0014 46.9125 PRESSAVG: 8834000 -34.5208 -5.00146 -4.74888 -5.00142 9.19307 5.04292 -4.74889 5.04292 13.4232 GPRESSAVG: 8834000 -34.8254 -4.67314 -4.31519 -5.25594 8.88583 4.79628 -4.91604 5.28146 13.7327 TIMING: 8834000 CPU: 23224.6, 0.00256431/step Wall: 23224.6, 0.00256431/step, 0.83055 hours remaining, 211.406250 MB of memory in use. ENERGY: 8834000 624.1455 1906.0043 1823.0249 118.3161 -212379.1341 18152.0752 0.0000 0.0000 34666.8198 -155088.7483 300.1133 -189755.5681 -154996.2502 300.6620 -4.2743 25.8733 563625.9336 -3.9682 -4.0690 PRESSURE: 8835000 65.2113 27.5302 -0.841246 27.5296 -72.8646 40.971 -0.841038 40.9702 -180.571 GPRESSURE: 8835000 122.264 -20.4049 5.23366 46.2739 -87.3326 94.3899 81.1724 75.4259 -131.286 PRESSAVG: 8835000 5.99832 -23.6999 20.4819 -23.6999 -0.50549 -9.76663 20.4819 -9.76667 9.56295 GPRESSAVG: 8835000 5.86001 -23.5409 20.3778 -23.5212 -0.298064 -9.44684 20.4837 -9.75773 9.34953 TIMING: 8835000 CPU: 23227.2, 0.00257371/step Wall: 23227.2, 0.00257371/step, 0.832882 hours remaining, 211.406250 MB of memory in use. ENERGY: 8835000 619.7965 1895.3452 1873.7202 103.2645 -212800.5012 18149.5486 0.0000 0.0000 34728.6529 -155430.1735 300.6486 -190158.8264 -155341.7436 300.3667 -62.7414 -32.1182 564078.7312 5.0186 4.9705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8835000 WRITING COORDINATES TO RESTART FILE AT STEP 8835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8836000 3.71468 -7.3769 -7.86933 -7.37753 -213.598 -65.3637 -7.86963 -65.3639 -228.123 GPRESSURE: 8836000 15.6959 -67.4917 -23.0682 36.673 -214.8 -198.428 -17.3849 -14.794 -143.605 PRESSAVG: 8836000 -40.1647 -2.39398 15.0081 -2.39398 9.69792 29.9237 15.0081 29.9237 31.4127 GPRESSAVG: 8836000 -39.8011 -2.65 15.2759 -2.0433 9.40492 29.6968 15.0498 30.1127 31.4009 TIMING: 8836000 CPU: 23229.9, 0.00268974/step Wall: 23229.9, 0.00268974/step, 0.869684 hours remaining, 211.406250 MB of memory in use. ENERGY: 8836000 630.0995 1933.3069 1830.2902 121.3661 -212572.3791 17990.1928 0.0000 0.0000 34899.2258 -155167.8978 302.1253 -190067.1236 -155079.8388 300.0825 -146.0021 -114.2364 563982.1584 0.3153 0.3349 LDB: ============= START OF LOAD BALANCING ============== 23233.9 LDB: ============== END OF LOAD BALANCING =============== 23233.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23233.9 LDB: ============= START OF LOAD BALANCING ============== 23234.2 LDB: Largest compute 5796 load 0.023266 is 19.4% of average load 0.119808 LDB: Average compute 0.001349 is 1.1% of average load 0.119808 LDB: TIME 23234.2 LOAD: AVG 0.119808 MAX 0.167905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.867 MB LDB: TIME 23234.2 LOAD: AVG 0.119808 MAX 0.167905 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: TIME 23234.2 LOAD: AVG 0.119808 MAX 0.167905 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23234.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23234.2 PRESSURE: 8837000 -2.67578 -40.2015 -273.76 -40.2021 -38.5377 -209.001 -273.759 -209.002 -158.313 GPRESSURE: 8837000 19.5721 -25.9253 -265.399 -0.036695 0.265955 -207.197 -239.138 -130.628 -123.27 PRESSAVG: 8837000 -40.8007 14.0418 31.1679 14.0418 21.4991 -24.2022 31.168 -24.2021 4.07089 GPRESSAVG: 8837000 -40.7138 13.4786 30.9296 14.0364 21.5033 -24.4077 30.8709 -24.4619 4.02591 TIMING: 8837000 CPU: 23232.5, 0.00257694/step Wall: 23232.5, 0.00257694/step, 0.832493 hours remaining, 210.378906 MB of memory in use. ENERGY: 8837000 652.8593 1886.6921 1844.2460 102.6755 -212590.3219 17975.2659 0.0000 0.0000 34710.0076 -155418.5754 300.4872 -190128.5830 -155326.6846 300.4366 -66.5089 -34.4774 562024.4151 -5.0769 -5.0615 PRESSURE: 8838000 -42.0425 -10.6394 -77.2271 -10.641 72.376 194.963 -77.2266 194.962 -176.223 GPRESSURE: 8838000 78.0535 6.55257 -57.8562 -2.82848 45.6331 187.579 -41.564 192.982 -164.373 PRESSAVG: 8838000 -10.9966 15.0748 -9.76096 15.0749 3.49053 5.46017 -9.76098 5.46019 4.64601 GPRESSAVG: 8838000 -10.8422 15.3647 -9.7098 15.0593 3.46922 5.80878 -9.35623 5.2421 4.44927 TIMING: 8838000 CPU: 23235, 0.00257086/step Wall: 23235, 0.00257086/step, 0.829816 hours remaining, 210.378906 MB of memory in use. ENERGY: 8838000 669.5108 1961.1656 1841.4450 108.5724 -212375.3997 18119.1873 0.0000 0.0000 34640.3785 -155035.1400 299.8844 -189675.5186 -154941.1301 300.6260 -48.6300 -13.5621 563415.1981 -0.9534 -0.9746 PRESSURE: 8839000 34.1527 -97.1814 -67.3697 -97.1808 191.119 1.05678 -67.371 1.05536 154.952 GPRESSURE: 8839000 67.6238 -69.9061 -109.086 -22.8199 225.525 -26.4799 -67.8665 -6.61286 189.583 PRESSAVG: 8839000 -31.5576 -32.6395 -9.28164 -32.6395 13.4445 4.80594 -9.28159 4.80594 27.038 GPRESSAVG: 8839000 -31.8709 -32.4223 -9.2352 -32.9769 13.4808 4.56907 -9.32235 4.79803 27.4268 TIMING: 8839000 CPU: 23237.6, 0.00256215/step Wall: 23237.6, 0.00256215/step, 0.826294 hours remaining, 210.378906 MB of memory in use. ENERGY: 8839000 643.9948 1920.6806 1843.8814 111.5850 -213003.0087 18190.8155 0.0000 0.0000 34974.1901 -155317.8613 302.7743 -190292.0514 -155224.8406 301.5318 126.7410 160.9105 560600.5877 2.9750 3.0122 PRESSURE: 8840000 193.007 54.5794 139.959 54.579 -32.9733 -2.85521 139.958 -2.85489 177.927 GPRESSURE: 8840000 206.823 34.8911 96.6553 55.154 -5.86773 74.221 118.231 -11.2511 226.101 PRESSAVG: 8840000 -19.0045 -5.80026 -3.95463 -5.80027 5.75201 3.20722 -3.95463 3.20722 3.63511 GPRESSAVG: 8840000 -19.1043 -5.84988 -4.07316 -5.68485 5.69371 3.40997 -4.07588 3.15916 3.47224 TIMING: 8840000 CPU: 23240.2, 0.00256976/step Wall: 23240.2, 0.00256976/step, 0.828032 hours remaining, 210.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8840000 688.0251 1955.4010 1843.2821 104.2156 -212676.9431 18193.4433 0.0000 0.0000 34768.3401 -155124.2358 300.9922 -189892.5760 -155029.2446 300.8959 112.6537 142.3521 562146.1614 -3.2058 -3.3128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8840000 WRITING COORDINATES TO RESTART FILE AT STEP 8840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23244.2 LDB: ============== END OF LOAD BALANCING =============== 23244.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23244.2 LDB: ============= START OF LOAD BALANCING ============== 23244.5 LDB: Largest compute 5796 load 0.023643 is 19.7% of average load 0.119748 LDB: Average compute 0.001349 is 1.1% of average load 0.119748 LDB: TIME 23244.5 LOAD: AVG 0.119748 MAX 0.170092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.309 MB LDB: TIME 23244.5 LOAD: AVG 0.119748 MAX 0.170092 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: TIME 23244.5 LOAD: AVG 0.119748 MAX 0.170092 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: ============== END OF LOAD BALANCING =============== 23244.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23244.5 PRESSURE: 8841000 170.138 -55.9063 66.2997 -55.9056 -244.899 -75.7898 66.3001 -75.789 11.5774 GPRESSURE: 8841000 188.703 -13.0267 82.643 -99 -217.191 -52.2205 99.6889 -8.50128 59.0839 PRESSAVG: 8841000 -10.753 4.05231 1.4109 4.05233 -13.2077 -24.9882 1.41088 -24.9882 12.9355 GPRESSAVG: 8841000 -10.6234 3.66129 1.78033 4.37738 -13.4983 -24.7325 1.21652 -25.1075 12.9905 TIMING: 8841000 CPU: 23242.8, 0.00260701/step Wall: 23242.8, 0.00260701/step, 0.839313 hours remaining, 210.054688 MB of memory in use. ENERGY: 8841000 620.1113 1898.3423 1850.1874 126.7344 -212457.2132 17940.8228 0.0000 0.0000 34638.6778 -155382.3372 299.8697 -190021.0150 -155284.3083 300.2183 -21.0614 10.1988 561970.6481 -3.6751 -3.7104 PRESSURE: 8842000 -98.072 -76.5563 67.8722 -76.5565 359.171 134.954 67.872 134.955 68.6289 GPRESSURE: 8842000 -6.00824 -96.974 -85.0518 -47.3436 324.725 112.491 182.322 46.6766 105.687 PRESSAVG: 8842000 -62.8718 -4.94473 25.2061 -4.94472 22.5061 -8.68577 25.2061 -8.68574 27.5004 GPRESSAVG: 8842000 -62.6537 -4.88579 24.9401 -5.02773 22.6142 -9.34294 25.5255 -8.34999 27.2768 TIMING: 8842000 CPU: 23245.4, 0.00256747/step Wall: 23245.4, 0.00256747/step, 0.825868 hours remaining, 210.054688 MB of memory in use. ENERGY: 8842000 627.8280 1978.5381 1834.2462 97.9280 -212937.4852 18350.4869 0.0000 0.0000 34617.0461 -155431.4119 299.6824 -190048.4580 -155335.5762 300.2605 109.9092 141.4678 562209.2923 -4.2884 -4.2542 PRESSURE: 8843000 -133.948 29.0069 146.403 29.005 -19.0214 85.8556 146.403 85.8548 -353.613 GPRESSURE: 8843000 -157.451 86.8308 100.344 20.123 41.7422 132.349 96.0643 26.2251 -296.68 PRESSAVG: 8843000 1.1216 16.7739 5.57969 16.7739 -19.4126 20.2422 5.57966 20.2422 4.21706 GPRESSAVG: 8843000 1.11209 17.1519 5.40425 16.5713 -19.2446 20.3884 5.42443 19.1831 4.17217 TIMING: 8843000 CPU: 23247.9, 0.00256464/step Wall: 23247.9, 0.00256464/step, 0.824248 hours remaining, 210.054688 MB of memory in use. ENERGY: 8843000 637.0757 1883.1007 1842.9851 110.8866 -212829.0152 17940.3627 0.0000 0.0000 34842.3597 -155572.2447 301.6330 -190414.6044 -155475.9711 299.9093 -168.8608 -137.4630 562929.4304 -4.6913 -4.6534 PRESSURE: 8844000 72.6315 -118.075 -10.6925 -118.075 -156.896 -48.5154 -10.6927 -48.5152 137.848 GPRESSURE: 8844000 122.389 -152.928 -34.7606 -151.901 -100.205 -20.1046 32.917 0.586451 115.683 PRESSAVG: 8844000 21.3037 -6.7281 7.62557 -6.72812 -2.55557 28.6613 7.62556 28.6612 -22.5824 GPRESSAVG: 8844000 21.2566 -6.96001 7.8545 -6.37276 -2.78046 28.7245 7.37053 29.0265 -22.3738 TIMING: 8844000 CPU: 23250.5, 0.00256785/step Wall: 23250.5, 0.00256785/step, 0.824567 hours remaining, 210.054688 MB of memory in use. ENERGY: 8844000 629.6128 1854.3666 1864.0868 104.1789 -212951.9191 18194.2767 0.0000 0.0000 34539.9093 -155765.4881 299.0146 -190305.3974 -155670.9128 299.2631 17.8609 45.9559 563044.1908 -1.2781 -1.2992 LDB: ============= START OF LOAD BALANCING ============== 23254.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23254.5 LDB: =============== DONE WITH MIGRATION ================ 23254.5 LDB: ============= START OF LOAD BALANCING ============== 23254.8 LDB: Largest compute 5796 load 0.023575 is 19.7% of average load 0.119898 LDB: Average compute 0.001348 is 1.1% of average load 0.119898 LDB: TIME 23254.8 LOAD: AVG 0.119898 MAX 0.165063 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.355 MB LDB: TIME 23254.8 LOAD: AVG 0.119898 MAX 0.165063 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: TIME 23254.8 LOAD: AVG 0.119898 MAX 0.165063 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23254.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23254.8 PRESSURE: 8845000 -60.2644 41.7325 -75.392 41.7321 -62.9903 44.8638 -75.3924 44.8635 -16.5888 GPRESSURE: 8845000 -54.8094 -28.5867 -79.9386 77.9992 -27.1818 39.373 -57.7931 -8.93379 44.9644 PRESSAVG: 8845000 -42.5546 11.8512 12.7195 11.8511 10.0133 -1.56671 12.7195 -1.5667 51.055 GPRESSAVG: 8845000 -42.5018 12.534 12.6421 11.5373 10.1237 -1.91483 12.8794 -1.22325 50.9372 TIMING: 8845000 CPU: 23253.1, 0.00258368/step Wall: 23253.1, 0.00258368/step, 0.828931 hours remaining, 211.410156 MB of memory in use. ENERGY: 8845000 625.8996 1836.5886 1840.3606 110.0357 -212658.7324 18191.2482 0.0000 0.0000 34585.1293 -155469.4706 299.4061 -190054.5999 -155374.5784 299.0218 -46.6145 -12.3423 564369.4834 6.1712 6.1863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8845000 WRITING COORDINATES TO RESTART FILE AT STEP 8845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8846000 -54.2968 31.5463 3.4249 31.5477 57.6948 20.3525 3.42527 20.3515 57.5603 GPRESSURE: 8846000 26.7264 -24.7917 -43.2069 86.9185 65.7818 36.2996 -29.5312 -58.4515 54.5879 PRESSAVG: 8846000 -18.7579 -13.9408 8.93041 -13.9408 25.6682 -4.45728 8.93045 -4.45728 -8.81671 GPRESSAVG: 8846000 -18.5638 -14.0041 8.72006 -13.633 25.8005 -4.08171 9.12541 -4.57458 -9.20118 TIMING: 8846000 CPU: 23255.7, 0.0026424/step Wall: 23255.7, 0.0026424/step, 0.847036 hours remaining, 211.480469 MB of memory in use. ENERGY: 8846000 631.4693 1872.9426 1844.4410 113.1844 -212520.4800 17982.2156 0.0000 0.0000 34547.4393 -155528.7878 299.0798 -190076.2271 -155430.9235 299.7061 20.3194 49.0320 560961.7769 -0.6355 -0.6548 PRESSURE: 8847000 69.2948 75.6695 37.7576 75.6694 -187.4 45.451 37.7564 45.4508 80.6392 GPRESSURE: 8847000 41.1261 35.9865 69.2361 156.623 -105.476 18.1344 17.1777 75.7108 128.833 PRESSAVG: 8847000 3.26696 -5.41931 6.56188 -5.41929 4.43312 -1.90955 6.56185 -1.90949 2.78402 GPRESSAVG: 8847000 3.20922 -5.47074 6.38802 -5.85184 4.32071 -2.1035 6.74472 -1.65336 2.68245 TIMING: 8847000 CPU: 23258.3, 0.0025645/step Wall: 23258.3, 0.0025645/step, 0.821351 hours remaining, 211.480469 MB of memory in use. ENERGY: 8847000 594.3414 1887.5056 1823.2678 107.6998 -212691.5967 18165.7906 0.0000 0.0000 34358.0697 -155754.9217 297.4404 -190112.9915 -155658.9932 299.6061 -12.4885 21.4944 563789.9738 3.4947 3.4041 PRESSURE: 8848000 230.615 -114.778 -15.8348 -114.778 -31.6584 122.751 -15.8348 122.749 -140.874 GPRESSURE: 8848000 258.298 -76.4848 -35.9971 -161.066 3.63896 145.653 -52.5459 98.1086 -113.607 PRESSAVG: 8848000 -17.1757 -7.0983 -5.23879 -7.09831 -7.7457 3.62114 -5.23877 3.62115 15.826 GPRESSAVG: 8848000 -17.3204 -7.37824 -5.15905 -6.59236 -7.71253 4.01697 -5.47671 2.83301 15.7759 TIMING: 8848000 CPU: 23260.8, 0.00255874/step Wall: 23260.8, 0.00255874/step, 0.818796 hours remaining, 211.480469 MB of memory in use. ENERGY: 8848000 623.2076 1830.0390 1862.1714 105.3851 -213268.4685 18358.9710 0.0000 0.0000 34748.0041 -155740.6903 300.8161 -190488.6944 -155644.2189 298.8583 19.3610 49.4435 562547.0895 -3.0318 -3.0857 LDB: ============= START OF LOAD BALANCING ============== 23264.9 LDB: ============== END OF LOAD BALANCING =============== 23264.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23264.9 LDB: ============= START OF LOAD BALANCING ============== 23265.1 LDB: Largest compute 5796 load 0.023070 is 19.3% of average load 0.119792 LDB: Average compute 0.001356 is 1.1% of average load 0.119792 LDB: TIME 23265.1 LOAD: AVG 0.119792 MAX 0.162381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 23265.1 LOAD: AVG 0.119792 MAX 0.162381 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 23265.1 LOAD: AVG 0.119792 MAX 0.162381 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23265.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23265.1 PRESSURE: 8849000 98.0043 220.434 -63.3701 220.434 -152.894 -183.381 -63.3708 -183.382 7.14049 GPRESSURE: 8849000 109.994 294.488 -73.9087 223.345 -96.0467 -223.686 -24.1813 -160.436 34.0768 PRESSAVG: 8849000 11.5088 -0.918393 20.8826 -0.91838 -8.3116 6.45644 20.8826 6.45643 7.68501 GPRESSAVG: 8849000 11.3201 -0.870391 20.6968 -0.880424 -8.35843 6.57964 21.1177 7.01355 7.75292 TIMING: 8849000 CPU: 23263.4, 0.00257655/step Wall: 23263.4, 0.00257655/step, 0.823779 hours remaining, 211.917969 MB of memory in use. ENERGY: 8849000 648.9270 1916.8923 1842.8763 106.2834 -212967.1750 18329.1457 0.0000 0.0000 34521.8748 -155601.1754 298.8585 -190123.0502 -155511.9994 299.4780 -15.9163 16.0081 562328.5491 3.6274 3.5715 PRESSURE: 8850000 -5.6103 -41.2119 52.1452 -41.2128 -67.687 -155.84 52.1454 -155.839 446.378 GPRESSURE: 8850000 81.3423 -110.917 22.353 52.9318 -64.0896 -109.44 -30.5362 -134.365 454.112 PRESSAVG: 8850000 28.9636 12.9345 -25.4281 12.9345 -22.4508 -2.07772 -25.4281 -2.07773 -6.4145 GPRESSAVG: 8850000 29.1015 13.0328 -25.3287 13.0652 -22.3825 -2.31133 -25.0429 -2.08339 -6.55723 TIMING: 8850000 CPU: 23266, 0.00256552/step Wall: 23266, 0.00256552/step, 0.819541 hours remaining, 212.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8850000 637.1415 1844.6575 1842.6393 100.3853 -213054.2329 18592.8761 0.0000 0.0000 34566.2294 -155470.3038 299.2425 -190036.5331 -155371.0907 299.8952 124.3602 157.1217 564273.6117 0.0328 0.0539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8850000 WRITING COORDINATES TO RESTART FILE AT STEP 8850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8851000 278.584 62.8554 33.0789 62.8556 253.135 -115.435 33.0792 -115.435 185.107 GPRESSURE: 8851000 294.945 93.0117 35.26 12.1093 269.39 -145.389 54.4669 -167.76 247.684 PRESSAVG: 8851000 -15.4012 -21.1158 6.88778 -21.1158 51.004 16.9785 6.88779 16.9785 -5.67089 GPRESSAVG: 8851000 -15.1656 -21.1316 7.10851 -21.3348 50.5794 17.3082 6.22509 16.5935 -5.52293 TIMING: 8851000 CPU: 23268.6, 0.00261223/step Wall: 23268.6, 0.00261223/step, 0.833736 hours remaining, 212.117188 MB of memory in use. ENERGY: 8851000 641.2061 1871.4830 1831.3217 106.1533 -213374.9317 18680.9105 0.0000 0.0000 34779.1048 -155464.7522 301.0854 -190243.8571 -155375.2811 299.7215 238.9418 270.6729 561391.8368 9.9773 9.9636 PRESSURE: 8852000 6.317 -22.3772 176.607 -22.3783 -74.1142 -127.675 176.607 -127.675 204.139 GPRESSURE: 8852000 64.4145 -20.9205 172.583 -138.951 -32.6723 -78.027 219.07 -119.754 210.293 PRESSAVG: 8852000 -14.5401 -6.02372 14.1929 -6.02372 33.9316 4.58138 14.1929 4.58138 -14.583 GPRESSAVG: 8852000 -14.603 -5.84509 14.1092 -6.16793 34.1675 4.65235 14.5968 4.67115 -14.6622 TIMING: 8852000 CPU: 23271.2, 0.00257001/step Wall: 23271.2, 0.00257001/step, 0.819548 hours remaining, 212.117188 MB of memory in use. ENERGY: 8852000 640.5999 1937.5545 1853.8167 119.0446 -213317.7365 18301.7442 0.0000 0.0000 34551.5049 -155913.4717 299.1150 -190464.9766 -155824.3240 299.8864 45.4472 80.6783 562353.3296 1.6029 1.6341 LDB: ============= START OF LOAD BALANCING ============== 23275.2 LDB: ============== END OF LOAD BALANCING =============== 23275.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23275.2 LDB: ============= START OF LOAD BALANCING ============== 23275.4 LDB: Largest compute 5796 load 0.022542 is 18.8% of average load 0.119849 LDB: Average compute 0.001352 is 1.1% of average load 0.119849 LDB: TIME 23275.4 LOAD: AVG 0.119849 MAX 0.168699 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.121 MB LDB: TIME 23275.4 LOAD: AVG 0.119849 MAX 0.168699 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 23275.4 LOAD: AVG 0.119849 MAX 0.168699 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: ============== END OF LOAD BALANCING =============== 23275.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23275.4 PRESSURE: 8853000 64.5056 137.41 28.6157 137.409 85.7548 223.859 28.6156 223.859 -11.1289 GPRESSURE: 8853000 39.3067 94.503 8.30283 123.09 148.833 189.495 -37.3991 240.975 42.9161 PRESSAVG: 8853000 2.95699 15.8793 -19.4713 15.8794 25.1879 -11.4584 -19.4713 -11.4584 -20.8534 GPRESSAVG: 8853000 2.88149 16.1231 -19.5737 15.6593 25.0633 -11.6359 -19.6209 -11.3813 -20.6372 TIMING: 8853000 CPU: 23273.7, 0.0025812/step Wall: 23273.7, 0.0025812/step, 0.8224 hours remaining, 210.101562 MB of memory in use. ENERGY: 8853000 658.3355 1878.8749 1851.1348 109.1705 -212750.5495 18137.5358 0.0000 0.0000 34528.1272 -155587.3709 298.9126 -190115.4981 -155496.7585 299.4549 46.3772 77.0186 561211.2095 2.4305 2.4359 PRESSURE: 8854000 -165.111 88.1807 2.78437 88.1816 -256.472 -64.2311 2.78381 -64.2307 -175.988 GPRESSURE: 8854000 -116.63 82.0574 45.842 136.239 -217.269 -115.207 -40.0936 -54.0781 -158.174 PRESSAVG: 8854000 -5.39913 10.7187 -4.03103 10.7187 1.96442 -15.7409 -4.03106 -15.741 -14.9032 GPRESSAVG: 8854000 -5.2125 10.6092 -3.98653 10.7193 1.71237 -15.8773 -4.08068 -15.7155 -14.9898 TIMING: 8854000 CPU: 23276.3, 0.00256506/step Wall: 23276.3, 0.00256506/step, 0.816546 hours remaining, 210.304688 MB of memory in use. ENERGY: 8854000 610.0341 1910.0697 1839.8160 109.9478 -212467.7417 17784.5402 0.0000 0.0000 34640.0283 -155573.3056 299.8814 -190213.3339 -155483.7824 299.7605 -199.1902 -164.0246 563820.1003 -6.1126 -6.1633 PRESSURE: 8855000 68.0154 36.8391 115.082 36.8396 -41.1346 171.166 115.082 171.165 268.509 GPRESSURE: 8855000 77.8929 31.7311 125.098 59.1988 4.74597 256.809 178.228 142.484 305.783 PRESSAVG: 8855000 12.1611 18.6472 -1.17991 18.6471 -41.8341 -21.016 -1.1799 -21.016 32.8577 GPRESSAVG: 8855000 12.0373 18.341 -1.56705 19.1366 -41.8165 -21.2012 -0.797137 -21.0735 32.947 TIMING: 8855000 CPU: 23278.9, 0.00257256/step Wall: 23278.9, 0.00257256/step, 0.818218 hours remaining, 210.304688 MB of memory in use. ENERGY: 8855000 631.5842 1878.4913 1857.3628 116.6617 -213039.9944 18189.3487 0.0000 0.0000 34490.0689 -155876.4768 298.5832 -190366.5457 -155777.5089 299.7697 98.4632 129.4739 561721.3130 1.0615 1.0559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8855000 WRITING COORDINATES TO RESTART FILE AT STEP 8855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8856000 129.354 136.723 -80.9825 136.725 156.442 -43.142 -80.9822 -43.1417 12.8075 GPRESSURE: 8856000 153.76 197.065 7.60679 28.4243 135.999 -24.5368 -109.874 -11.8753 95.7902 PRESSAVG: 8856000 -40.8789 13.121 36.1086 13.121 -5.69952 12.3607 36.1086 12.3607 59.1357 GPRESSAVG: 8856000 -40.8188 13.249 36.5546 12.913 -5.57365 12.1858 35.4936 12.4475 59.0702 TIMING: 8856000 CPU: 23281.5, 0.0025943/step Wall: 23281.5, 0.0025943/step, 0.824412 hours remaining, 210.304688 MB of memory in use. ENERGY: 8856000 630.6956 1889.7514 1838.6463 100.7822 -213192.5049 18392.4330 0.0000 0.0000 34790.4996 -155549.6969 301.1840 -190340.1965 -155455.1894 299.2072 99.5345 128.5165 562727.8905 4.1857 4.2259 LDB: ============= START OF LOAD BALANCING ============== 23285.5 LDB: ============== END OF LOAD BALANCING =============== 23285.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23285.5 LDB: ============= START OF LOAD BALANCING ============== 23285.8 LDB: Largest compute 5796 load 0.023153 is 19.3% of average load 0.119824 LDB: Average compute 0.001347 is 1.1% of average load 0.119824 LDB: TIME 23285.8 LOAD: AVG 0.119824 MAX 0.170485 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 23285.8 LOAD: AVG 0.119824 MAX 0.170485 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.75 MB LDB: TIME 23285.8 LOAD: AVG 0.119824 MAX 0.170485 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23285.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23285.8 PRESSURE: 8857000 -150.129 74.3978 -33.2924 74.3976 -54.3302 19.782 -33.2926 19.7831 74.6766 GPRESSURE: 8857000 -34.2753 36.5331 -10.8753 160.09 -88.2252 -15.6806 -106.68 -4.47145 97.441 PRESSAVG: 8857000 -2.00301 6.43914 -20.0368 6.4391 4.8745 15.6569 -20.0368 15.657 -13.3379 GPRESSAVG: 8857000 -2.20655 6.04712 -20.0369 6.81037 5.08606 15.5864 -19.9922 15.9196 -13.2162 TIMING: 8857000 CPU: 23284.1, 0.00258564/step Wall: 23284.1, 0.00258564/step, 0.82094 hours remaining, 210.570312 MB of memory in use. ENERGY: 8857000 615.3058 1908.3728 1843.7171 100.9445 -212597.2207 17896.5405 0.0000 0.0000 34431.4720 -155800.8680 298.0759 -190232.3400 -155699.6784 299.2665 -43.2609 -8.3532 560593.3756 -3.4888 -3.4456 PRESSURE: 8858000 61.8662 202.486 186.558 202.486 -70.5878 34.3568 186.558 34.3573 -184.57 GPRESSURE: 8858000 131.62 276.383 132.009 112.459 -53.1772 100.941 204.364 -8.53213 -165.393 PRESSAVG: 8858000 -8.30131 -26.3855 13.3863 -26.3855 -15.7084 11.6963 13.3863 11.6963 9.85757 GPRESSAVG: 8858000 -8.3347 -25.629 13.1162 -27.1973 -15.3984 11.5739 13.5092 11.5884 9.80008 TIMING: 8858000 CPU: 23286.6, 0.00257389/step Wall: 23286.6, 0.00257389/step, 0.816494 hours remaining, 210.570312 MB of memory in use. ENERGY: 8858000 663.7381 1844.6407 1798.1201 103.8067 -212986.7277 18132.6274 0.0000 0.0000 34464.5514 -155979.2433 298.3623 -190443.7947 -155882.6456 299.2212 -64.4307 -28.9833 562488.4470 -4.7174 -4.6443 PRESSURE: 8859000 -56.9466 -50.147 9.08488 -50.1477 -636.718 56.6752 9.08535 56.6756 -126.317 GPRESSURE: 8859000 -15.9276 5.5337 -27.6234 -99.4879 -610.948 -17.4106 80.2337 67.8006 -89.9082 PRESSAVG: 8859000 18.0411 -28.6004 32.724 -28.6004 -14.8509 11.714 32.7241 11.714 9.29078 GPRESSAVG: 8859000 17.8475 -28.774 33.0076 -28.1091 -15.1004 11.7937 32.4604 11.4288 9.76064 TIMING: 8859000 CPU: 23289.2, 0.00257051/step Wall: 23289.2, 0.00257051/step, 0.814709 hours remaining, 210.570312 MB of memory in use. ENERGY: 8859000 649.3279 1915.5220 1833.6326 96.8066 -212933.1372 17793.0540 0.0000 0.0000 34643.4932 -156001.3008 299.9114 -190644.7940 -155908.1614 298.4441 -273.3274 -238.9280 562175.9075 4.1603 4.1693 PRESSURE: 8860000 -91.6124 73.9727 -34.035 73.9728 -342.031 -22.1621 -34.0342 -22.1617 35.035 GPRESSURE: 8860000 -57.6838 57.1225 -22.1526 83.4025 -294.106 -111.93 -65.9203 0.28594 41.7252 PRESSAVG: 8860000 52.6718 13.9195 -26.8009 13.9195 -26.8233 1.85024 -26.8009 1.85024 -8.50083 GPRESSAVG: 8860000 52.9142 13.4233 -26.8847 14.2689 -27.1525 1.84147 -26.8679 2.02238 -8.57051 TIMING: 8860000 CPU: 23291.8, 0.00256865/step Wall: 23291.8, 0.00256865/step, 0.813405 hours remaining, 210.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8860000 642.5115 1904.7459 1850.5387 124.0445 -212548.4761 17925.2812 0.0000 0.0000 34602.8621 -155498.4923 299.5596 -190101.3544 -155401.8929 299.2541 -132.8695 -103.3550 561574.6830 5.7826 5.7304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8860000 WRITING COORDINATES TO RESTART FILE AT STEP 8860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23295.9 LDB: ============== END OF LOAD BALANCING =============== 23295.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23295.9 LDB: ============= START OF LOAD BALANCING ============== 23296.1 LDB: Largest compute 5796 load 0.023164 is 19.3% of average load 0.119826 LDB: Average compute 0.001352 is 1.1% of average load 0.119826 LDB: TIME 23296.1 LOAD: AVG 0.119826 MAX 0.167629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 23296.1 LOAD: AVG 0.119826 MAX 0.167629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 23296.1 LOAD: AVG 0.119826 MAX 0.167629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23296.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23296.1 PRESSURE: 8861000 -287.845 28.2736 -88.4983 28.2731 -181.26 -62.6848 -88.4972 -62.6847 -289.084 GPRESSURE: 8861000 -231.756 -3.05932 -57.5661 2.72587 -160.68 -113.454 -155.096 12.6521 -252.57 PRESSAVG: 8861000 -11.2698 37.1685 -7.32299 37.1685 25.4017 19.7766 -7.32296 19.7766 -9.03515 GPRESSAVG: 8861000 -11.3987 37.0499 -7.05348 37.1416 25.3998 19.9178 -7.202 19.189 -9.08301 TIMING: 8861000 CPU: 23294.4, 0.00264785/step Wall: 23294.4, 0.00264785/step, 0.837749 hours remaining, 210.089844 MB of memory in use. ENERGY: 8861000 662.0171 1891.8697 1803.8713 115.7213 -212388.5004 17767.9328 0.0000 0.0000 34322.7533 -155824.3348 297.1347 -190147.0881 -155729.8082 299.0186 -252.7298 -215.0019 562340.3702 1.6989 1.6393 PRESSURE: 8862000 -51.8964 -23.58 57.7852 -23.5809 -55.5972 72.987 57.7846 72.9869 12.0529 GPRESSURE: 8862000 -37.138 4.27028 37.1395 85.9928 10.4292 98.4151 76.8495 126.661 29.6531 PRESSAVG: 8862000 20.6853 -14.7943 -5.87025 -14.7943 7.23631 7.76288 -5.87029 7.76293 -15.3595 GPRESSAVG: 8862000 20.9383 -14.3717 -5.8 -15.0684 7.4232 7.99173 -5.94455 8.06994 -15.6484 TIMING: 8862000 CPU: 23297, 0.00256867/step Wall: 23297, 0.00256867/step, 0.811986 hours remaining, 210.089844 MB of memory in use. ENERGY: 8862000 651.3563 1880.8667 1820.2782 101.1753 -212821.3919 18108.8682 0.0000 0.0000 34594.9964 -155663.8508 299.4915 -190258.8472 -155569.3118 298.9083 -31.8136 0.9814 563619.0531 4.1874 4.2377 PRESSURE: 8863000 -136.248 -48.792 9.3976 -48.793 -70.3258 -86.1692 9.39689 -86.1684 -50.5398 GPRESSURE: 8863000 -59.361 -133.706 -44.9938 -19.5212 -24.706 -59.7511 49.9581 -89.745 -67.0788 PRESSAVG: 8863000 9.16953 44.7666 -14.218 44.7666 -22.1853 8.47245 -14.218 8.47247 5.89168 GPRESSAVG: 8863000 8.92423 44.9899 -14.6287 44.344 -21.9266 8.69073 -13.535 8.373 6.22148 TIMING: 8863000 CPU: 23299.6, 0.00257256/step Wall: 23299.6, 0.00257256/step, 0.812501 hours remaining, 210.089844 MB of memory in use. ENERGY: 8863000 642.1609 1802.1178 1857.5930 107.0518 -212946.8448 18161.7285 0.0000 0.0000 34665.1530 -155711.0399 300.0989 -190376.1929 -155608.5527 298.9677 -85.7044 -50.3820 562678.5374 -2.3747 -2.2603 PRESSURE: 8864000 -23.1497 18.1499 123.804 18.1511 -123.869 -212.644 123.803 -212.645 -138.456 GPRESSURE: 8864000 3.67971 -24.8869 98.8706 -41.6185 -73.1773 -167.58 144.925 -153.493 -115.699 PRESSAVG: 8864000 1.48432 -7.54286 -13.2387 -7.54285 30.1098 1.79674 -13.2387 1.79675 -11.9559 GPRESSAVG: 8864000 1.56711 -7.81751 -13.1182 -7.07437 29.8941 1.37464 -13.4501 1.99897 -11.9722 TIMING: 8864000 CPU: 23302.1, 0.00256654/step Wall: 23302.1, 0.00256654/step, 0.809886 hours remaining, 210.089844 MB of memory in use. ENERGY: 8864000 650.3790 1844.6273 1828.2999 105.0947 -212653.9671 18102.2982 0.0000 0.0000 34657.2078 -155466.0602 300.0301 -190123.2680 -155366.3633 300.2599 -95.1584 -61.7321 562876.7642 6.5461 6.4963 LDB: ============= START OF LOAD BALANCING ============== 23306.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23306.1 LDB: =============== DONE WITH MIGRATION ================ 23306.1 LDB: ============= START OF LOAD BALANCING ============== 23306.4 LDB: Largest compute 5796 load 0.024518 is 20.5% of average load 0.119875 LDB: Average compute 0.001347 is 1.1% of average load 0.119875 LDB: TIME 23306.4 LOAD: AVG 0.119875 MAX 0.172243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 23306.4 LOAD: AVG 0.119875 MAX 0.172243 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 23306.4 LOAD: AVG 0.119875 MAX 0.172243 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23306.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23306.4 PRESSURE: 8865000 236.524 -0.0949773 -54.4936 -0.0944605 58.8787 100.571 -54.4929 100.571 -110.335 GPRESSURE: 8865000 237.665 -46.5622 -0.0374409 22.1695 96.5726 107.699 -127.738 55.3081 -57.8502 PRESSAVG: 8865000 -29.2681 6.2613 27.1817 6.26133 55.8224 -11.4131 27.1817 -11.4131 -24.7512 GPRESSAVG: 8865000 -29.0435 6.03157 27.102 6.21848 55.6917 -11.6389 27.2012 -11.8054 -24.7288 TIMING: 8865000 CPU: 23304.7, 0.00259067/step Wall: 23304.7, 0.00259067/step, 0.816779 hours remaining, 211.406250 MB of memory in use. ENERGY: 8865000 608.6788 1875.0410 1824.6167 106.3167 -212949.8113 18147.7542 0.0000 0.0000 34731.2369 -155656.1670 300.6710 -190387.4039 -155562.0865 299.7715 61.6895 92.1291 561693.3964 0.6010 0.6398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8865000 WRITING COORDINATES TO RESTART FILE AT STEP 8865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8866000 102.106 -141.523 -50.6858 -141.522 9.74341 -31.0453 -50.6867 -31.0458 37.9134 GPRESSURE: 8866000 103.294 -78.5594 43.3084 -77.8892 108.649 19.1525 -46.675 -156.671 33.6242 PRESSAVG: 8866000 -17.8581 37.7776 -15.5915 37.7776 35.1372 1.38768 -15.5915 1.38772 -3.37162 GPRESSAVG: 8866000 -17.8067 37.7499 -15.6957 37.7641 35.4284 1.41161 -15.4854 1.46194 -3.59612 TIMING: 8866000 CPU: 23307.3, 0.00261368/step Wall: 23307.3, 0.00261368/step, 0.823308 hours remaining, 211.406250 MB of memory in use. ENERGY: 8866000 635.2570 1889.3385 1843.1326 101.5533 -212676.7414 18072.0181 0.0000 0.0000 34192.8316 -155942.6103 296.0100 -190135.4419 -155845.5941 299.1020 49.9210 81.8557 561364.3133 4.6358 4.6752 PRESSURE: 8867000 40.65 -21.6902 -1.49208 -21.6908 -53.2649 8.02991 -1.49194 8.03074 -177.374 GPRESSURE: 8867000 20.8743 1.70026 25.0661 -61.5759 -22.5312 39.5445 -53.3336 -9.6619 -78.888 PRESSAVG: 8867000 1.87603 -15.896 10.8199 -15.8959 19.2059 1.04694 10.8199 1.04695 -21.2251 GPRESSAVG: 8867000 1.70922 -15.5623 11.2465 -15.9461 19.2976 1.30902 10.7532 0.758985 -21.1319 TIMING: 8867000 CPU: 23309.9, 0.00257679/step Wall: 23309.9, 0.00257679/step, 0.810973 hours remaining, 211.406250 MB of memory in use. ENERGY: 8867000 683.3450 1832.8544 1849.8697 105.4426 -212939.1311 18218.5329 0.0000 0.0000 34622.7458 -155626.3407 299.7318 -190249.0864 -155532.9422 298.9031 -63.3296 -26.8483 562949.2096 -0.0477 -0.0417 PRESSURE: 8868000 87.4922 20.7268 76.3531 20.7291 174.063 -63.1012 76.3522 -63.1015 -0.217006 GPRESSURE: 8868000 87.4242 -44.1321 -26.8118 41.3498 153.573 143.569 109.964 -220.115 119.356 PRESSAVG: 8868000 5.62305 -6.46488 -12.2662 -6.46485 10.7702 5.49425 -12.2661 5.49424 -8.60096 GPRESSAVG: 8868000 5.69186 -6.72675 -12.2078 -6.83264 10.7711 5.87164 -12.5004 5.39867 -8.66419 TIMING: 8868000 CPU: 23312.5, 0.002569/step Wall: 23312.5, 0.002569/step, 0.807808 hours remaining, 211.406250 MB of memory in use. ENERGY: 8868000 616.2729 1857.1175 1844.7277 104.7562 -213795.9576 18720.0920 0.0000 0.0000 34362.4716 -156290.5197 297.4786 -190652.9913 -156194.0749 298.8879 87.1127 120.1178 562682.7619 2.5974 2.5996 LDB: ============= START OF LOAD BALANCING ============== 23316.5 LDB: ============== END OF LOAD BALANCING =============== 23316.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23316.5 LDB: ============= START OF LOAD BALANCING ============== 23316.8 LDB: Largest compute 5796 load 0.023122 is 19.3% of average load 0.119857 LDB: Average compute 0.001351 is 1.1% of average load 0.119857 LDB: TIME 23316.8 LOAD: AVG 0.119857 MAX 0.169719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 23316.8 LOAD: AVG 0.119857 MAX 0.169719 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: TIME 23316.8 LOAD: AVG 0.119857 MAX 0.169719 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23316.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23316.8 PRESSURE: 8869000 67.0353 19.4396 -91.0188 19.4389 61.4968 -68.5196 -91.0192 -68.5185 95.3563 GPRESSURE: 8869000 133.055 -57.6986 -131.196 86.0619 92.4849 -1.70425 -72.8529 -24.847 104.412 PRESSAVG: 8869000 8.08122 -11.8536 -5.95989 -11.8537 -9.25432 -15.7608 -5.9599 -15.7608 -2.93069 GPRESSAVG: 8869000 8.04292 -11.8103 -6.1745 -11.6811 -9.38778 -16.5554 -5.69163 -15.2975 -2.8484 TIMING: 8869000 CPU: 23315.1, 0.00257743/step Wall: 23315.1, 0.00257743/step, 0.809742 hours remaining, 211.601562 MB of memory in use. ENERGY: 8869000 631.8578 1900.9370 1875.7680 111.1976 -213838.1442 18428.8945 0.0000 0.0000 34617.5336 -156271.9557 299.6866 -190889.4893 -156183.7599 297.6208 74.6295 109.9841 559293.8161 -1.3679 -1.3978 PRESSURE: 8870000 88.2404 33.2513 93.9478 33.2511 -90.9438 185.793 93.9487 185.792 -42.6636 GPRESSURE: 8870000 148.234 -9.257 178.868 49.0329 -61.5035 109.903 66.7586 244.963 -29.9184 PRESSAVG: 8870000 20.0141 0.0489307 0.588289 0.0489306 -41.863 -2.66402 0.588307 -2.66404 5.91917 GPRESSAVG: 8870000 20.2908 0.138812 0.608019 0.230407 -41.9176 -2.43389 0.328165 -3.05377 5.68309 TIMING: 8870000 CPU: 23317.6, 0.00257406/step Wall: 23317.6, 0.00257406/step, 0.80797 hours remaining, 211.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8870000 644.0932 1915.3672 1872.2446 106.3554 -213110.0491 18201.4868 0.0000 0.0000 34340.3209 -156030.1810 297.2868 -190370.5019 -155936.7849 298.0561 -15.1223 18.9375 562816.5328 -5.3099 -5.3146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8870000 WRITING COORDINATES TO RESTART FILE AT STEP 8870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8871000 -302.71 151.631 79.7044 151.63 -350.355 17.0229 79.705 17.0237 146.113 GPRESSURE: 8871000 -290.058 91.369 95.7566 187.978 -328.186 -17.1593 155.997 26.8692 214.422 PRESSAVG: 8871000 -5.1294 -12.5002 -36.7078 -12.5002 -40.8931 -30.622 -36.7077 -30.622 76.1446 GPRESSAVG: 8871000 -5.57806 -12.4099 -36.7061 -12.6134 -40.6519 -30.5381 -36.4709 -30.432 76.2632 TIMING: 8871000 CPU: 23320.2, 0.0025923/step Wall: 23320.2, 0.0025923/step, 0.812975 hours remaining, 212.062500 MB of memory in use. ENERGY: 8871000 651.2762 1904.3064 1846.2499 126.1987 -212661.3389 17972.5122 0.0000 0.0000 34206.8315 -155953.9639 296.1312 -190160.7955 -155857.6153 298.5827 -168.9838 -134.6073 562206.3744 10.0407 10.0111 PRESSURE: 8872000 -222.898 25.8911 -9.74444 25.8911 -73.5209 31.7466 -9.74577 31.7457 -92.6298 GPRESSURE: 8872000 -152.66 -4.07672 -40.221 23.8416 -87.8991 34.8794 14.9873 75.373 -41.8811 PRESSAVG: 8872000 9.53936 2.30709 -9.59905 2.30709 9.1339 -6.11693 -9.59901 -6.11694 -19.1266 GPRESSAVG: 8872000 9.96393 2.25933 -9.4514 2.17135 8.69634 -6.11687 -9.44453 -6.25288 -19.1734 TIMING: 8872000 CPU: 23322.8, 0.00256712/step Wall: 23322.8, 0.00256712/step, 0.804365 hours remaining, 212.062500 MB of memory in use. ENERGY: 8872000 635.9711 1883.7887 1861.0957 102.2529 -213046.5621 18172.4268 0.0000 0.0000 34474.2272 -155916.7997 298.4460 -190391.0269 -155822.7909 298.7827 -129.6830 -94.1467 562245.4903 -0.1511 -0.1710 LDB: ============= START OF LOAD BALANCING ============== 23326.8 LDB: ============== END OF LOAD BALANCING =============== 23326.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23326.8 LDB: ============= START OF LOAD BALANCING ============== 23327.1 LDB: Largest compute 5796 load 0.024085 is 20.1% of average load 0.119843 LDB: Average compute 0.001358 is 1.1% of average load 0.119843 LDB: TIME 23327.1 LOAD: AVG 0.119843 MAX 0.165943 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 23327.1 LOAD: AVG 0.119843 MAX 0.165943 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 23327.1 LOAD: AVG 0.119843 MAX 0.165943 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 23327.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23327.1 PRESSURE: 8873000 -107.972 23.1634 -64.1187 23.164 168.096 -19.9033 -64.1193 -19.9024 -63.4249 GPRESSURE: 8873000 -32.8077 -77.0161 0.950901 172.14 174.808 -3.56868 -3.17496 -68.6478 -49.8893 PRESSAVG: 8873000 -23.6844 18.3965 -14.4375 18.3965 16.8663 -22.7364 -14.4375 -22.7364 -9.891 GPRESSAVG: 8873000 -23.6665 18.3179 -14.7004 18.4113 16.8703 -22.7256 -14.3614 -22.4199 -10.0982 TIMING: 8873000 CPU: 23325.4, 0.0025773/step Wall: 23325.4, 0.0025773/step, 0.806839 hours remaining, 210.066406 MB of memory in use. ENERGY: 8873000 634.8513 1897.3960 1835.6164 106.3953 -212988.8509 18207.2307 0.0000 0.0000 34580.1648 -155727.1963 299.3631 -190307.3612 -155633.8235 298.9101 -1.1002 30.7036 562685.0654 -5.5697 -5.6315 PRESSURE: 8874000 -114.636 165.317 162.787 165.317 -185.443 -69.1629 162.787 -69.163 -361.579 GPRESSURE: 8874000 -62.9388 109.453 196.995 175.736 -178.202 -66.2688 221.901 -112.199 -323.134 PRESSAVG: 8874000 32.1234 7.12548 0.279931 7.12548 -1.72682 20.142 0.279936 20.1421 -28.499 GPRESSAVG: 8874000 32.0158 6.86278 0.345641 7.31865 -1.62387 19.8639 0.368386 19.9343 -28.2462 TIMING: 8874000 CPU: 23327.9, 0.00256439/step Wall: 23327.9, 0.00256439/step, 0.802083 hours remaining, 210.101562 MB of memory in use. ENERGY: 8874000 666.4349 1916.6073 1852.0651 104.6562 -212504.6466 17873.2179 0.0000 0.0000 34675.8950 -155415.7703 300.1919 -190091.6653 -155318.6998 299.3133 -220.5528 -188.0913 564093.8261 0.6325 0.7153 PRESSURE: 8875000 -68.7803 189.952 85.7554 189.952 -32.0709 74.7528 85.755 74.7534 -134.765 GPRESSURE: 8875000 -11.6572 226.585 117.258 201.393 -16.6427 100.591 32.2336 36.9374 -99.1368 PRESSAVG: 8875000 38.5578 14.1154 9.70714 14.1154 -20.0882 2.40023 9.70716 2.40019 -27.4513 GPRESSAVG: 8875000 38.6883 14.0217 10.0451 14.0499 -19.904 2.77906 9.67487 1.95965 -27.7381 TIMING: 8875000 CPU: 23330.5, 0.0025686/step Wall: 23330.5, 0.0025686/step, 0.802686 hours remaining, 210.101562 MB of memory in use. ENERGY: 8875000 649.1148 1853.8963 1870.8778 113.4119 -212730.1031 17966.5059 0.0000 0.0000 34700.5809 -155575.7153 300.4056 -190276.2962 -155487.4146 300.0427 -78.5389 -42.4789 562165.6092 -2.9939 -2.9846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8875000 WRITING COORDINATES TO RESTART FILE AT STEP 8875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8876000 100.004 -100.924 45.5454 -100.924 40.8622 -47.9595 45.5461 -47.9601 210.578 GPRESSURE: 8876000 150.001 -139.351 49.7141 -96.838 66.2133 -20.4756 -48.3428 -108.48 218.018 PRESSAVG: 8876000 49.8654 4.09775 -1.32153 4.09776 -26.2144 -7.70966 -1.32153 -7.70965 -6.66004 GPRESSAVG: 8876000 49.6714 3.97988 -1.7191 4.37827 -26.1577 -8.10893 -1.40224 -7.33275 -6.44158 TIMING: 8876000 CPU: 23333.7, 0.00318209/step Wall: 23333.7, 0.00318209/step, 0.993519 hours remaining, 210.101562 MB of memory in use. ENERGY: 8876000 647.9760 1851.4571 1843.6886 91.6524 -213071.1399 18389.8138 0.0000 0.0000 34613.6939 -155632.8581 299.6534 -190246.5520 -155542.4387 300.1942 117.1481 144.7438 562032.7559 5.6636 5.6907 LDB: ============= START OF LOAD BALANCING ============== 23337.7 LDB: ============== END OF LOAD BALANCING =============== 23337.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23337.7 LDB: ============= START OF LOAD BALANCING ============== 23338 LDB: Largest compute 5796 load 0.024891 is 20.8% of average load 0.119813 LDB: Average compute 0.001356 is 1.1% of average load 0.119813 LDB: TIME 23338 LOAD: AVG 0.119813 MAX 0.169537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.117 MB LDB: TIME 23338 LOAD: AVG 0.119813 MAX 0.169537 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.211 MB LDB: TIME 23338 LOAD: AVG 0.119813 MAX 0.169537 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.211 MB LDB: ============== END OF LOAD BALANCING =============== 23338 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23338 PRESSURE: 8877000 117.33 55.1378 15.7954 55.138 -87.9485 62.7298 15.7953 62.7306 -38.5071 GPRESSURE: 8877000 128.965 8.74402 102.59 64.2092 -63.189 93.4209 116.264 37.5621 33.4442 PRESSAVG: 8877000 10.7892 20.9037 7.28502 20.9037 20.9372 -6.11173 7.28506 -6.11167 -10.9322 GPRESSAVG: 8877000 10.8556 20.8263 7.99009 20.5513 21.0298 -6.188 6.88982 -6.22136 -10.9654 TIMING: 8877000 CPU: 23336.3, 0.00257992/step Wall: 23336.3, 0.00257992/step, 0.804791 hours remaining, 210.578125 MB of memory in use. ENERGY: 8877000 615.8997 1908.8477 1852.5492 108.8066 -212937.9329 18282.7684 0.0000 0.0000 34417.5390 -155751.5223 297.9553 -190169.0613 -155660.8851 299.4194 -3.0420 33.0734 563108.1926 6.9314 6.9733 PRESSURE: 8878000 -38.2714 49.8488 20.5943 49.8492 -122.005 -19.9327 20.5957 -19.9326 56.6912 GPRESSURE: 8878000 -41.693 53.5899 28.8271 69.7979 -37.4902 11.3268 -13.7848 -78.4178 75.7241 PRESSAVG: 8878000 -10.1423 8.5801 -15.5157 8.58014 -8.78183 -21.2755 -15.5156 -21.2756 8.30969 GPRESSAVG: 8878000 -10.0878 8.46842 -16.0347 8.63872 -9.0019 -21.0118 -15.3402 -21.0799 8.60812 TIMING: 8878000 CPU: 23338.8, 0.00256566/step Wall: 23338.8, 0.00256566/step, 0.79963 hours remaining, 210.578125 MB of memory in use. ENERGY: 8878000 666.4591 1891.0347 1837.7755 101.1444 -212820.4955 18122.7804 0.0000 0.0000 34768.1452 -155433.1562 300.9905 -190201.3014 -155342.2127 300.0276 -34.5282 -1.1530 562376.2479 -3.5381 -3.4938 PRESSURE: 8879000 -204.97 -91.4888 22.3449 -91.4895 -171.396 98.5948 22.3451 98.5941 -368.723 GPRESSURE: 8879000 -137.656 -39.7077 -26.4722 -124.599 -125.889 46.2482 59.0822 181.462 -380.746 PRESSAVG: 8879000 -19.4365 -7.2946 -9.15744 -7.29462 -1.4679 -3.92556 -9.15745 -3.92557 10.0285 GPRESSAVG: 8879000 -19.6823 -6.9229 -9.25 -7.44878 -1.15908 -3.72786 -9.32288 -4.52557 9.9474 TIMING: 8879000 CPU: 23341.4, 0.00256836/step Wall: 23341.4, 0.00256836/step, 0.799759 hours remaining, 210.578125 MB of memory in use. ENERGY: 8879000 670.4792 1876.3666 1858.4459 110.8138 -212647.5306 17833.1460 0.0000 0.0000 34542.9057 -155755.3733 299.0406 -190298.2790 -155652.1265 299.6725 -248.3632 -214.7638 561871.2265 -3.6253 -3.6313 PRESSURE: 8880000 -55.0458 118.52 154.382 118.52 -74.5855 -79.4046 154.383 -79.4051 -142.635 GPRESSURE: 8880000 31.2765 27.5993 214.9 69.568 -66.6254 -83.7183 117.442 -74.2124 -143.393 PRESSAVG: 8880000 -20.2789 -4.13273 6.02911 -4.13272 21.0261 -11.1345 6.02908 -11.1345 20.8181 GPRESSAVG: 8880000 -20.0229 -4.26396 5.90879 -3.87092 20.6871 -11.2504 6.49962 -10.7785 20.9249 TIMING: 8880000 CPU: 23344, 0.00256157/step Wall: 23344, 0.00256157/step, 0.796932 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8880000 636.2514 1908.8374 1840.3811 106.3044 -213018.9398 18079.0445 0.0000 0.0000 34653.1616 -155794.9594 299.9951 -190448.1211 -155696.4821 299.0889 -90.7553 -59.5805 562066.8137 7.1884 7.1964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8880000 WRITING COORDINATES TO RESTART FILE AT STEP 8880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23348 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23348 LDB: =============== DONE WITH MIGRATION ================ 23348 LDB: ============= START OF LOAD BALANCING ============== 23348.3 LDB: Largest compute 5796 load 0.023987 is 20.0% of average load 0.119827 LDB: Average compute 0.001350 is 1.1% of average load 0.119827 LDB: TIME 23348.3 LOAD: AVG 0.119827 MAX 0.17232 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.539 MB LDB: TIME 23348.3 LOAD: AVG 0.119827 MAX 0.17232 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 23348.3 LOAD: AVG 0.119827 MAX 0.17232 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: ============== END OF LOAD BALANCING =============== 23348.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23348.3 PRESSURE: 8881000 -317.597 -5.48951 -41.2634 -5.4884 248.186 -28.809 -41.2637 -28.8093 -119.842 GPRESSURE: 8881000 -323.791 61.8341 -14.2401 71.1095 244.031 60.2428 -125.929 12.041 -20.0844 PRESSAVG: 8881000 48.7775 1.48675 21.6293 1.48674 -39.1292 -14.5853 21.6293 -14.5853 -13.5397 GPRESSAVG: 8881000 48.5087 1.36342 21.8631 1.51861 -38.8473 -14.5116 21.6191 -14.5426 -13.4826 TIMING: 8881000 CPU: 23346.6, 0.00260866/step Wall: 23346.6, 0.00260866/step, 0.810858 hours remaining, 212.558594 MB of memory in use. ENERGY: 8881000 692.3149 1905.9010 1833.9409 108.0350 -212632.9917 18098.8805 0.0000 0.0000 34321.7209 -155672.1986 297.1258 -189993.9195 -155570.1854 299.1064 -63.0844 -33.2815 563249.9472 -1.2971 -1.2737 PRESSURE: 8882000 -367.35 33.0085 79.1622 33.0102 -70.888 -174.934 79.1617 -174.934 19.0062 GPRESSURE: 8882000 -321.1 -15.2267 193.164 -3.50014 -53.5071 -214.387 60.4236 -32.0079 52.0179 PRESSAVG: 8882000 -14.808 27.6903 -8.87095 27.6903 2.1012 -10.474 -8.87095 -10.474 -6.88522 GPRESSAVG: 8882000 -14.8112 27.7243 -8.8151 27.7334 2.21049 -10.7934 -8.68569 -10.2561 -6.72853 TIMING: 8882000 CPU: 23349.1, 0.00256497/step Wall: 23349.1, 0.00256496/step, 0.796564 hours remaining, 212.558594 MB of memory in use. ENERGY: 8882000 620.7846 1845.6221 1868.7217 106.9167 -213118.3945 18122.3673 0.0000 0.0000 34660.6333 -155893.3487 300.0598 -190553.9821 -155794.9231 299.1572 -139.7440 -107.5298 563290.6581 -6.5307 -6.4431 PRESSURE: 8883000 -0.710484 -6.56886 29.8933 -6.56924 -139.162 -132.343 29.8942 -132.341 -83.9721 GPRESSURE: 8883000 10.2238 -74.1723 49.3136 -18.6083 -83.8977 -93.4483 61.3828 -145.556 -60.3692 PRESSAVG: 8883000 -16.7882 -22.8026 30.9545 -22.8026 46.8977 33.7756 30.9545 33.7756 3.22294 GPRESSAVG: 8883000 -16.6353 -22.3107 30.8336 -23.3323 46.7888 34.2283 31.0916 33.7945 3.30925 TIMING: 8883000 CPU: 23351.7, 0.00256367/step Wall: 23351.7, 0.00256367/step, 0.79545 hours remaining, 212.558594 MB of memory in use. ENERGY: 8883000 663.6792 1877.5620 1852.7833 117.8145 -213072.2942 18272.2462 0.0000 0.0000 34687.4912 -155600.7179 300.2923 -190288.2091 -155502.1217 298.9748 -74.6150 -44.6810 562634.3239 11.1108 11.1543 PRESSURE: 8884000 67.4799 -63.7203 138.009 -63.7207 -134.497 -8.22056 138.01 -8.21974 123.489 GPRESSURE: 8884000 77.5921 -69.4376 151.507 10.8889 -78.2131 4.54866 149.126 17.8683 166.382 PRESSAVG: 8884000 39.2615 12.1182 -7.98655 12.1182 -17.4116 15.7336 -7.98654 15.7335 -18.0192 GPRESSAVG: 8884000 39.2124 11.2266 -7.81012 12.5328 -17.461 15.4131 -7.88804 15.6709 -18.0834 TIMING: 8884000 CPU: 23354.3, 0.00257063/step Wall: 23354.3, 0.00257063/step, 0.796895 hours remaining, 212.558594 MB of memory in use. ENERGY: 8884000 655.5383 1893.2201 1825.2022 99.5342 -213243.9664 18331.3139 0.0000 0.0000 34663.3928 -155775.7650 300.0837 -190439.1578 -155681.8104 299.2654 18.8241 55.2535 561808.0684 1.2769 1.2227 LDB: ============= START OF LOAD BALANCING ============== 23358.3 LDB: ============== END OF LOAD BALANCING =============== 23358.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23358.3 LDB: ============= START OF LOAD BALANCING ============== 23358.5 LDB: Largest compute 5796 load 0.023718 is 19.8% of average load 0.119845 LDB: Average compute 0.001352 is 1.1% of average load 0.119845 LDB: TIME 23358.5 LOAD: AVG 0.119845 MAX 0.165748 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 23358.5 LOAD: AVG 0.119845 MAX 0.165748 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: TIME 23358.5 LOAD: AVG 0.119845 MAX 0.165748 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23358.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23358.6 PRESSURE: 8885000 -2.44973 -36.7416 65.5887 -36.7413 -226.068 -10.8633 65.5883 -10.8631 -106.845 GPRESSURE: 8885000 15.4013 51.7442 53.6046 -13.2404 -195.982 21.0449 68.8844 8.8672 -54.7079 PRESSAVG: 8885000 -10.5779 -34.7186 2.88193 -34.7187 -8.08377 2.64133 2.88191 2.64134 23.0712 GPRESSAVG: 8885000 -10.4895 -34.2006 3.45646 -34.6763 -8.20537 2.76329 2.26506 2.89128 22.8137 TIMING: 8885000 CPU: 23356.8, 0.00258756/step Wall: 23356.8, 0.00258756/step, 0.801425 hours remaining, 210.941406 MB of memory in use. ENERGY: 8885000 636.7067 1899.1522 1826.0848 118.5854 -212616.6830 17864.8491 0.0000 0.0000 34504.4057 -155766.8991 298.7073 -190271.3048 -155661.9693 298.7078 -111.7877 -78.4296 562343.3381 1.4698 1.3729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8885000 WRITING COORDINATES TO RESTART FILE AT STEP 8885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8886000 42.002 -107.878 -52.0555 -107.878 75.0527 -103.647 -52.0557 -103.647 -63.9823 GPRESSURE: 8886000 50.5009 -43.8084 -47.17 -164.887 82.8947 -160.332 -46.9965 -137.169 19.4595 PRESSAVG: 8886000 -27.8689 -7.23975 -0.245069 -7.23972 68.1508 -24.957 -0.245063 -24.957 -33.1513 GPRESSAVG: 8886000 -28.1677 -7.80667 -1.02616 -7.20633 68.5729 -24.8947 0.151922 -25.2217 -33.3207 TIMING: 8886000 CPU: 23359.4, 0.00258496/step Wall: 23359.4, 0.00258496/step, 0.7999 hours remaining, 210.996094 MB of memory in use. ENERGY: 8886000 632.5578 1864.6162 1833.4688 118.8516 -213124.1853 18274.2261 0.0000 0.0000 34636.5461 -155763.9187 299.8512 -190400.4649 -155669.7334 299.5330 17.6908 50.9517 562217.4950 2.3769 2.3615 PRESSURE: 8887000 -152.759 -22.1024 37.3043 -22.1028 -324.861 13.2533 37.304 13.253 33.8088 GPRESSURE: 8887000 -183.855 -81.4429 -6.60403 -51.4215 -216.054 55.3673 45.3238 29.094 52.8667 PRESSAVG: 8887000 27.3502 10.7592 -12.1855 10.7592 25.7192 -30.2904 -12.1856 -30.2904 -31.9618 GPRESSAVG: 8887000 27.5099 11.013 -11.7174 10.7066 25.5128 -30.5442 -12.3069 -30.2605 -31.8061 TIMING: 8887000 CPU: 23362, 0.00257287/step Wall: 23362, 0.00257287/step, 0.795444 hours remaining, 210.996094 MB of memory in use. ENERGY: 8887000 663.5788 1931.9086 1810.1592 106.6995 -213209.0481 18213.5139 0.0000 0.0000 34831.0964 -155652.0917 301.5355 -190483.1881 -155555.5549 298.8345 -147.9372 -115.6807 561734.0457 7.0359 7.0722 PRESSURE: 8888000 56.2802 147.457 -82.9929 147.458 213.615 -134.722 -82.9933 -134.723 -105.518 GPRESSURE: 8888000 73.9124 111.631 -177.708 91.1095 270.177 -77.0543 5.22202 -153.973 -80.9376 PRESSAVG: 8888000 -20.4637 -11.2747 -12.912 -11.2747 -39.0473 -11.1739 -12.9121 -11.1739 49.9512 GPRESSAVG: 8888000 -20.5997 -11.2824 -13.1683 -11.5436 -38.868 -11.0849 -12.6232 -11.4004 49.8168 TIMING: 8888000 CPU: 23364.6, 0.00257208/step Wall: 23364.6, 0.00257208/step, 0.794486 hours remaining, 210.996094 MB of memory in use. ENERGY: 8888000 624.0855 1877.5301 1830.7331 107.4838 -212803.7757 18250.2147 0.0000 0.0000 34381.1977 -155732.5308 297.6407 -190113.7285 -155636.1804 299.5791 54.7925 87.7171 563717.3015 -3.1866 -3.2170 LDB: ============= START OF LOAD BALANCING ============== 23368.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23368.6 LDB: =============== DONE WITH MIGRATION ================ 23368.6 LDB: ============= START OF LOAD BALANCING ============== 23368.9 LDB: Largest compute 5796 load 0.024381 is 20.4% of average load 0.119765 LDB: Average compute 0.001352 is 1.1% of average load 0.119765 LDB: TIME 23368.9 LOAD: AVG 0.119765 MAX 0.170322 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.512 MB LDB: TIME 23368.9 LOAD: AVG 0.119765 MAX 0.170322 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 23368.9 LOAD: AVG 0.119765 MAX 0.170322 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: ============== END OF LOAD BALANCING =============== 23368.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23368.9 PRESSURE: 8889000 100.884 -24.949 -63.7313 -24.9496 -18.7763 11.0304 -63.7317 11.0306 -80.7096 GPRESSURE: 8889000 132.485 69.743 -38.0602 -0.00502255 58.8683 -1.26164 -105.413 -54.2527 -91.4012 PRESSAVG: 8889000 -28.9239 12.6126 3.52263 12.6126 26.736 -6.26996 3.52263 -6.26995 6.23478 GPRESSAVG: 8889000 -28.9341 12.6812 3.69976 12.5632 26.6839 -6.2591 3.14621 -6.468 6.18136 TIMING: 8889000 CPU: 23367.2, 0.00258383/step Wall: 23367.2, 0.00258383/step, 0.797399 hours remaining, 210.734375 MB of memory in use. ENERGY: 8889000 630.3355 1890.9388 1855.7892 92.1875 -212971.6393 18376.6774 0.0000 0.0000 34695.2547 -155430.4562 300.3595 -190125.7109 -155335.3410 299.5756 0.4661 33.3173 563903.2044 1.3490 1.3104 PRESSURE: 8890000 -132.141 -126.772 -134.912 -126.773 -230.373 -31.0958 -134.911 -31.0979 -164.673 GPRESSURE: 8890000 -84.8405 -198.454 -114.7 -81.8227 -231.46 -49.5777 -76.2592 -127.443 -121.045 PRESSAVG: 8890000 -28.063 3.5637 -2.92847 3.56369 7.20384 7.58201 -2.92847 7.582 39.3338 GPRESSAVG: 8890000 -28.1868 3.38249 -3.17785 4.07428 7.27792 7.31371 -2.55554 7.77501 39.3194 TIMING: 8890000 CPU: 23369.7, 0.00256095/step Wall: 23369.7, 0.00256095/step, 0.789625 hours remaining, 210.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8890000 629.9754 1920.6466 1851.3377 107.0677 -212209.4455 17810.2609 0.0000 0.0000 34523.0640 -155367.0933 298.8688 -189890.1573 -155267.2199 299.2440 -175.7288 -145.7817 563355.4667 6.1582 6.1368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8890000 WRITING COORDINATES TO RESTART FILE AT STEP 8890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8891000 74.9995 77.2347 -69.1085 77.2349 298.645 4.5661 -69.1085 4.5652 -0.400958 GPRESSURE: 8891000 81.2419 48.0562 -142.415 47.7372 317.8 -57.9905 -4.12901 71.6762 74.1696 PRESSAVG: 8891000 -3.67057 -15.7798 -21.6721 -15.7798 1.71684 10.1339 -21.6721 10.1339 0.167375 GPRESSAVG: 8891000 -3.81291 -15.5718 -20.9292 -15.8049 1.73709 10.5245 -22.4077 10.4098 0.121079 TIMING: 8891000 CPU: 23372.4, 0.00264375/step Wall: 23372.4, 0.00264375/step, 0.814422 hours remaining, 210.992188 MB of memory in use. ENERGY: 8891000 627.7395 1894.1871 1853.4138 115.9587 -213235.6552 18360.4591 0.0000 0.0000 34652.0149 -155731.8821 299.9852 -190383.8970 -155638.3586 299.4939 124.4147 157.7371 562194.0916 -0.5955 -0.6516 PRESSURE: 8892000 -5.20984 138.221 32.912 138.22 -14.9487 -59.0473 32.9116 -59.0464 -192.464 GPRESSURE: 8892000 40.8769 118.312 7.70057 87.7002 31.3852 -130.492 -4.74844 -84.3712 -181.048 PRESSAVG: 8892000 9.97758 -29.5427 -1.58171 -29.5426 39.0198 30.8122 -1.5817 30.8122 -45.5073 GPRESSAVG: 8892000 10.3782 -29.8619 -2.0012 -29.6566 38.742 30.931 -1.4339 30.549 -45.5364 TIMING: 8892000 CPU: 23374.9, 0.00256267/step Wall: 23374.9, 0.00256267/step, 0.788732 hours remaining, 210.992188 MB of memory in use. ENERGY: 8892000 632.7556 1920.2914 1842.1943 100.0964 -213129.3693 18250.9438 0.0000 0.0000 34246.6768 -156136.4110 296.4761 -190383.0879 -156040.9492 298.8817 -70.8742 -36.2620 562217.4534 1.1634 1.1946 LDB: ============= START OF LOAD BALANCING ============== 23378.9 LDB: ============== END OF LOAD BALANCING =============== 23378.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23378.9 LDB: ============= START OF LOAD BALANCING ============== 23379.2 LDB: Largest compute 5796 load 0.023562 is 19.7% of average load 0.119875 LDB: Average compute 0.001354 is 1.1% of average load 0.119875 LDB: TIME 23379.2 LOAD: AVG 0.119875 MAX 0.169495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.84 MB LDB: TIME 23379.2 LOAD: AVG 0.119875 MAX 0.169495 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.918 MB LDB: TIME 23379.2 LOAD: AVG 0.119875 MAX 0.169495 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.918 MB LDB: ============== END OF LOAD BALANCING =============== 23379.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23379.2 PRESSURE: 8893000 -241.912 22.399 -89.5706 22.3975 -103.759 83.1949 -89.5698 83.1948 -77.5547 GPRESSURE: 8893000 -214.78 69.069 -87.3467 -56.3378 -35.2767 -82.5846 -73.5395 124.883 -78.2578 PRESSAVG: 8893000 19.8219 23.6513 1.57372 23.6513 37.8623 -12.378 1.57374 -12.378 -38.7283 GPRESSAVG: 8893000 19.7382 23.9856 1.83929 23.387 38.1186 -12.9533 1.71013 -12.0728 -38.8838 TIMING: 8893000 CPU: 23377.5, 0.00257327/step Wall: 23377.5, 0.00257327/step, 0.791282 hours remaining, 210.613281 MB of memory in use. ENERGY: 8893000 643.4941 1861.7473 1826.2579 102.8821 -213236.4411 18078.4599 0.0000 0.0000 34556.9404 -156166.6595 299.1621 -190723.5999 -156068.8034 297.9422 -141.0752 -109.4381 561492.4434 6.3186 6.3243 PRESSURE: 8894000 -31.9177 -15.3948 -15.0132 -15.3939 -234.954 86.8125 -15.0146 86.8137 111.652 GPRESSURE: 8894000 -34.0509 -65.5737 -95.8414 -23.2755 -167.019 6.57993 69.1454 210.015 136.714 PRESSAVG: 8894000 -18.5846 27.5139 -28.2863 27.5139 38.3119 4.80301 -28.2863 4.80301 -8.40584 GPRESSAVG: 8894000 -18.7923 27.1047 -28.1438 27.5791 38.1792 5.0416 -28.2543 5.21057 -8.02098 TIMING: 8894000 CPU: 23380.1, 0.00256477/step Wall: 23380.1, 0.00256477/step, 0.787955 hours remaining, 210.613281 MB of memory in use. ENERGY: 8894000 626.6353 1855.9422 1814.0874 100.0370 -212638.4404 18138.0872 0.0000 0.0000 34427.7637 -155675.8875 298.0438 -190103.6512 -155574.4300 298.6420 -51.7398 -21.4518 563872.3208 3.7738 3.7886 PRESSURE: 8895000 149.416 -192.884 -196.299 -192.885 53.2695 132.604 -196.3 132.605 -97.8447 GPRESSURE: 8895000 166.925 -214.834 -97.3087 -217.206 115.583 53.9623 -194.157 111.356 -76.8207 PRESSAVG: 8895000 7.47173 -10.8396 -18.9467 -10.8396 20.0727 30.4402 -18.9467 30.4402 -15.879 GPRESSAVG: 8895000 7.44274 -11.1044 -19.0653 -10.9647 20.1727 30.6731 -18.7384 29.6215 -16.1043 TIMING: 8895000 CPU: 23382.6, 0.00256811/step Wall: 23382.6, 0.00256811/step, 0.788268 hours remaining, 210.613281 MB of memory in use. ENERGY: 8895000 642.3573 1934.2253 1837.5574 98.8293 -213194.5794 18210.0854 0.0000 0.0000 34739.8408 -155731.6837 300.7455 -190471.5246 -155641.4607 298.9236 34.9469 68.5623 561146.7418 3.8885 3.8370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8895000 WRITING COORDINATES TO RESTART FILE AT STEP 8895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8896000 9.78339 -36.1658 -47.5356 -36.1659 249.924 98.9054 -47.535 98.9063 102.253 GPRESSURE: 8896000 14.9584 9.39484 -9.90495 -89.4639 302.983 125.655 -80.661 79.4338 149.007 PRESSAVG: 8896000 -58.4861 -28.0924 -3.27605 -28.0924 75.6004 18.9517 -3.27607 18.9517 -19.4426 GPRESSAVG: 8896000 -58.4602 -27.7856 -3.05307 -28.4582 75.4718 18.8768 -3.37214 19.4037 -19.2326 TIMING: 8896000 CPU: 23385.2, 0.00260416/step Wall: 23385.2, 0.00260416/step, 0.79861 hours remaining, 210.613281 MB of memory in use. ENERGY: 8896000 619.6447 1907.1069 1806.1966 112.3878 -212535.4874 18331.6826 0.0000 0.0000 34436.2556 -155322.2132 298.1173 -189758.4688 -155227.5622 299.7962 120.6535 155.6495 564560.5705 -0.7761 -0.7403 LDB: ============= START OF LOAD BALANCING ============== 23389.3 LDB: ============== END OF LOAD BALANCING =============== 23389.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23389.3 LDB: ============= START OF LOAD BALANCING ============== 23389.5 LDB: Largest compute 5796 load 0.023012 is 19.2% of average load 0.119759 LDB: Average compute 0.001356 is 1.1% of average load 0.119759 LDB: TIME 23389.5 LOAD: AVG 0.119759 MAX 0.169952 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.973 MB LDB: TIME 23389.5 LOAD: AVG 0.119759 MAX 0.169952 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 23389.5 LOAD: AVG 0.119759 MAX 0.169952 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23389.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23389.5 PRESSURE: 8897000 -43.1287 72.5717 -29.2861 72.5709 64.6158 -32.7146 -29.2875 -32.7153 -85.8538 GPRESSURE: 8897000 -19.1164 34.8429 2.08189 119.126 77.584 -84.4991 -168.944 -24.4088 -11.1302 PRESSAVG: 8897000 -6.23703 -22.8832 -25.7931 -22.8832 -15.3185 2.67856 -25.7931 2.67851 24.107 GPRESSAVG: 8897000 -6.22883 -23.1976 -26.6384 -22.655 -15.7126 2.29835 -25.4992 2.81298 24.2968 TIMING: 8897000 CPU: 23387.8, 0.00258468/step Wall: 23387.8, 0.00258468/step, 0.791918 hours remaining, 209.554688 MB of memory in use. ENERGY: 8897000 639.9407 1842.5446 1846.6514 118.5266 -212655.1446 18046.7503 0.0000 0.0000 34521.9578 -155638.7730 298.8592 -190160.7309 -155539.8552 300.0731 -21.4556 15.7792 562735.9450 0.8505 0.7851 PRESSURE: 8898000 -414.961 -55.2838 99.4021 -55.2836 -173.994 24.0459 99.4027 24.0454 -347.922 GPRESSURE: 8898000 -394.678 -9.76541 142.251 34.1791 -117.586 -58.2375 -6.68084 60.8805 -333.504 PRESSAVG: 8898000 -10.0688 2.13201 -5.09834 2.13201 25.428 -2.93947 -5.09833 -2.9395 -21.0062 GPRESSAVG: 8898000 -9.68381 2.13111 -4.48872 2.10663 25.4282 -2.32651 -5.57384 -3.18853 -21.3689 TIMING: 8898000 CPU: 23390.4, 0.00256177/step Wall: 23390.4, 0.00256177/step, 0.784185 hours remaining, 209.589844 MB of memory in use. ENERGY: 8898000 666.5296 1853.4314 1832.2648 104.6336 -212310.8585 17541.7529 0.0000 0.0000 34716.0880 -155596.1582 300.5398 -190312.2463 -155495.9674 299.6501 -312.2923 -281.9228 562336.3902 -1.8823 -1.8748 PRESSURE: 8899000 -300.129 -110.643 -134.909 -110.642 -15.0562 55.9975 -134.909 55.9979 -83.7605 GPRESSURE: 8899000 -295.425 -17.2594 -47.5752 -129.598 14.4517 -30.9496 -178.885 103.96 -17.8069 PRESSAVG: 8899000 -20.7578 -19.5461 33.1349 -19.5461 -0.228324 16.9742 33.1348 16.9743 18.6195 GPRESSAVG: 8899000 -20.9024 -19.4415 32.8588 -19.3603 -0.190228 16.2511 33.5458 17.3226 18.8175 TIMING: 8899000 CPU: 23393, 0.00256978/step Wall: 23393, 0.00256978/step, 0.785923 hours remaining, 209.589844 MB of memory in use. ENERGY: 8899000 660.9108 1876.9616 1836.6135 105.9541 -213115.5439 18273.0115 0.0000 0.0000 34709.5211 -155652.5714 300.4830 -190362.0925 -155561.3976 299.3254 -132.9820 -99.5933 562095.0158 -0.7889 -0.7584 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8900000 WRITING COORDINATES TO RESTART FILE AT STEP 8900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8900000 -221.559 -27.3693 -63.9875 -27.3688 -14.5755 7.50157 -63.9874 7.4999 -26.0414 GPRESSURE: 8900000 -235.145 28.1359 -15.4572 -65.1942 78.1456 -59.8152 -92.5021 -8.76523 -14.7029 PRESSAVG: 8900000 8.92858 -2.77967 -3.21261 -2.77962 -30.2683 -12.1943 -3.2126 -12.1943 3.10955 GPRESSAVG: 8900000 8.99499 -2.55923 -2.76344 -2.89031 -30.0066 -11.8262 -3.57115 -12.2927 2.87001 TIMING: 8900000 CPU: 23395.5, 0.00258128/step Wall: 23395.5, 0.00258128/step, 0.788724 hours remaining, 209.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8900000 621.6365 1833.7670 1826.8506 114.1757 -212650.0427 17946.2775 0.0000 0.0000 34671.3082 -155636.0273 300.1522 -190307.3355 -155542.9816 299.2689 -87.3920 -57.2339 561213.1121 -6.0767 -6.0472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900000 WRITING VELOCITIES TO RESTART FILE AT STEP 8900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23399.6 LDB: ============== END OF LOAD BALANCING =============== 23399.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23399.6 LDB: ============= START OF LOAD BALANCING ============== 23399.8 LDB: Largest compute 5796 load 0.023949 is 20.0% of average load 0.119821 LDB: Average compute 0.001350 is 1.1% of average load 0.119821 LDB: TIME 23399.8 LOAD: AVG 0.119821 MAX 0.174392 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 23399.8 LOAD: AVG 0.119821 MAX 0.174392 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: TIME 23399.8 LOAD: AVG 0.119821 MAX 0.174392 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: ============== END OF LOAD BALANCING =============== 23399.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23399.8 PRESSURE: 8901000 -167.542 26.4352 185.018 26.4356 41.8902 19.9141 185.018 19.9139 -12.0136 GPRESSURE: 8901000 -112.876 70.1197 237.139 -26.9781 37.0068 -56.1063 15.3963 64.758 28.4037 PRESSAVG: 8901000 3.61357 -26.839 -19.378 -26.839 -5.19154 3.93701 -19.3781 3.93702 25.0954 GPRESSAVG: 8901000 3.29627 -27.1301 -19.547 -26.7405 -5.29951 3.7075 -19.0954 3.9642 25.2914 TIMING: 8901000 CPU: 23398.1, 0.00259721/step Wall: 23398.1, 0.00259721/step, 0.792871 hours remaining, 209.898438 MB of memory in use. ENERGY: 8901000 642.7792 1873.2939 1824.7835 94.7070 -212855.7595 18118.7479 0.0000 0.0000 34281.9480 -156019.5001 296.7815 -190301.4481 -155923.4516 299.0258 -45.8886 -15.8218 563268.4293 7.8391 7.7627 PRESSURE: 8902000 36.5292 -67.4602 -119.876 -67.4607 -66.8219 14.4232 -119.878 14.4239 -11.7504 GPRESSURE: 8902000 98.0277 -110.648 -79.1154 63.9159 -70.6959 95.4299 -114.211 -64.7759 31.1876 PRESSAVG: 8902000 30.0795 6.14254 -12.808 6.14255 -40.9184 8.3302 -12.8081 8.33019 7.90856 GPRESSAVG: 8902000 30.144 6.04992 -13.1085 6.39016 -41.0574 8.41214 -12.5322 8.26394 7.90317 TIMING: 8902000 CPU: 23400.7, 0.00257794/step Wall: 23400.7, 0.00257794/step, 0.786272 hours remaining, 210.101562 MB of memory in use. ENERGY: 8902000 607.2749 1918.8404 1841.4166 112.1874 -213105.1983 18206.2322 0.0000 0.0000 34562.2989 -155856.9479 299.2085 -190419.2468 -155760.8865 298.5726 -14.0144 19.5065 560905.1790 -0.9768 -1.0034 PRESSURE: 8903000 79.5895 100.333 -0.58407 100.333 -143.313 6.71118 -0.585324 6.71204 -278.898 GPRESSURE: 8903000 119.76 131.672 -42.4667 26.9275 -113.413 108.262 43.4303 -84.3122 -247.46 PRESSAVG: 8903000 -19.9318 -1.81366 -30.9412 -1.81364 -29.3552 -34.6589 -30.9412 -34.6589 44.3775 GPRESSAVG: 8903000 -19.9693 -1.25856 -30.4718 -2.62724 -29.2749 -34.9575 -31.2577 -34.5967 44.3268 TIMING: 8903000 CPU: 23403.3, 0.0025776/step Wall: 23403.3, 0.0025776/step, 0.785452 hours remaining, 210.101562 MB of memory in use. ENERGY: 8903000 621.8079 1918.8355 1845.1713 105.7441 -212832.2924 17830.5654 0.0000 0.0000 34592.3861 -155917.7821 299.4689 -190510.1682 -155832.4258 298.8193 -114.2072 -80.3713 560843.0817 -1.6365 -1.6392 PRESSURE: 8904000 85.6151 34.2768 114.009 34.276 165.709 20.299 114.009 20.2983 133.038 GPRESSURE: 8904000 100.813 -36.6052 140.996 153.323 196.409 3.55692 60.1616 51.4039 185.235 PRESSAVG: 8904000 -30.3047 -4.54015 28.3798 -4.54014 28.5135 -10.1304 28.3797 -10.1305 -16.1776 GPRESSAVG: 8904000 -30.1343 -4.8275 27.9195 -3.90971 28.3771 -9.6264 28.5816 -10.1939 -16.3618 TIMING: 8904000 CPU: 23405.9, 0.00258025/step Wall: 23405.9, 0.00258025/step, 0.785543 hours remaining, 210.101562 MB of memory in use. ENERGY: 8904000 605.2059 1917.0119 1824.0153 111.1529 -212778.8004 18218.3263 0.0000 0.0000 34305.5113 -155797.5767 296.9854 -190103.0880 -155702.0468 299.1688 128.1206 160.8190 561143.5764 -5.9896 -6.0397 LDB: ============= START OF LOAD BALANCING ============== 23409.9 LDB: ============== END OF LOAD BALANCING =============== 23409.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23409.9 LDB: ============= START OF LOAD BALANCING ============== 23410.2 LDB: Largest compute 5796 load 0.024332 is 20.3% of average load 0.119895 LDB: Average compute 0.001357 is 1.1% of average load 0.119895 LDB: TIME 23410.2 LOAD: AVG 0.119895 MAX 0.172501 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 23410.2 LOAD: AVG 0.119895 MAX 0.172501 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 23410.2 LOAD: AVG 0.119895 MAX 0.172501 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 23410.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23410.2 PRESSURE: 8905000 -20.1467 -22.3271 7.26365 -22.3281 47.2784 50.9466 7.26361 50.9461 -182.99 GPRESSURE: 8905000 6.09066 -116.377 -11.1249 18.8294 88.1335 -16.7775 28.1153 136.287 -155.068 PRESSAVG: 8905000 26.3945 24.0656 32.5847 24.0655 -39.498 -15.0602 32.5847 -15.0602 -7.42935 GPRESSAVG: 8905000 26.137 23.6839 32.8489 24.0445 -39.5148 -15.2082 32.529 -14.504 -7.04271 TIMING: 8905000 CPU: 23408.5, 0.0025877/step Wall: 23408.5, 0.0025877/step, 0.787093 hours remaining, 210.578125 MB of memory in use. ENERGY: 8905000 637.3651 1942.8693 1826.8205 118.0657 -212940.9082 18135.4528 0.0000 0.0000 34696.5588 -155583.7760 300.3708 -190280.3348 -155488.0738 299.3993 -51.9528 -20.2812 561920.0929 -6.8443 -6.8068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8905000 WRITING COORDINATES TO RESTART FILE AT STEP 8905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8906000 89.3326 -98.3203 -13.1379 -98.3204 -61.7873 223.714 -13.1384 223.715 -125.841 GPRESSURE: 8906000 166.35 -82.3798 -68.7218 -68.8401 -86.1006 201.431 53.8061 213.268 -82.6389 PRESSAVG: 8906000 -10.9193 -14.4826 -2.86954 -14.4826 19.8212 -0.863809 -2.86958 -0.863821 10.1447 GPRESSAVG: 8906000 -10.8632 -14.3474 -3.01265 -14.3368 19.7877 -1.26933 -2.87658 -1.21575 10.0616 TIMING: 8906000 CPU: 23411.1, 0.00265573/step Wall: 23411.1, 0.00265573/step, 0.807047 hours remaining, 210.703125 MB of memory in use. ENERGY: 8906000 648.2008 1929.4940 1855.7155 112.2036 -213038.6516 18188.0995 0.0000 0.0000 34846.7407 -155458.1974 301.6709 -190304.9381 -155366.5847 299.4799 -32.7653 -0.7967 562016.9180 6.3489 6.3287 PRESSURE: 8907000 84.376 -87.3381 32.168 -87.3375 79.7092 -97.9356 32.168 -97.9353 -276.767 GPRESSURE: 8907000 134.9 -109.826 -71.802 -16.7932 60.9492 -170.693 16.0066 -7.17244 -207.215 PRESSAVG: 8907000 -11.1958 -14.3537 2.32239 -14.3537 26.4339 -11.6413 2.32241 -11.6413 2.92835 GPRESSAVG: 8907000 -11.16 -14.3197 2.31392 -14.4621 26.398 -11.8841 2.14634 -11.5026 2.9974 TIMING: 8907000 CPU: 23413.7, 0.00257423/step Wall: 23413.7, 0.00257423/step, 0.781564 hours remaining, 210.703125 MB of memory in use. ENERGY: 8907000 650.8469 1935.3907 1840.3318 113.5581 -212974.1042 18281.7859 0.0000 0.0000 34499.3846 -155652.8063 298.6638 -190152.1908 -155556.2641 299.7957 -37.5607 -3.7887 563932.6605 6.0555 6.0785 PRESSURE: 8908000 -224.975 52.5171 33.9293 52.5168 -179.821 -71.0097 33.9289 -71.0082 -112.522 GPRESSURE: 8908000 -109.091 39.6016 75.6481 40.9959 -192.217 -35.4336 -52.7565 -21.7271 -104.316 PRESSAVG: 8908000 -27.2335 2.85136 25.8769 2.85139 12.9318 -30.9 25.8769 -30.9 0.6335 GPRESSAVG: 8908000 -27.472 3.13973 25.7187 2.5322 13.2667 -30.5035 25.9458 -31.1209 0.504982 TIMING: 8908000 CPU: 23416.3, 0.00257317/step Wall: 23416.3, 0.00257317/step, 0.780528 hours remaining, 210.703125 MB of memory in use. ENERGY: 8908000 637.3167 1916.3515 1846.9490 102.5290 -212683.9891 17792.8550 0.0000 0.0000 34357.3071 -156030.6807 297.4338 -190387.9878 -155936.3270 298.3624 -172.4393 -135.2082 560995.6101 -4.5561 -4.5668 LDB: ============= START OF LOAD BALANCING ============== 23420.3 LDB: ============== END OF LOAD BALANCING =============== 23420.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23420.3 LDB: ============= START OF LOAD BALANCING ============== 23420.5 LDB: Largest compute 5796 load 0.023849 is 19.9% of average load 0.119739 LDB: Average compute 0.001355 is 1.1% of average load 0.119739 LDB: TIME 23420.5 LOAD: AVG 0.119739 MAX 0.172674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 23420.5 LOAD: AVG 0.119739 MAX 0.172674 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 23420.5 LOAD: AVG 0.119739 MAX 0.172674 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 23420.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23420.6 PRESSURE: 8909000 19.851 58.0758 -102.924 58.0764 139.933 93.3416 -102.925 93.3435 27.3471 GPRESSURE: 8909000 67.296 108.825 -112.899 48.6447 99.8645 71.5569 -49.091 88.503 112.821 PRESSAVG: 8909000 21.1689 13.1269 -44.5059 13.127 7.21582 6.00087 -44.5059 6.00085 -25.4172 GPRESSAVG: 8909000 21.447 12.7432 -44.5542 13.7729 7.05332 6.19808 -44.3983 5.70519 -25.4243 TIMING: 8909000 CPU: 23418.8, 0.00257993/step Wall: 23418.8, 0.00257993/step, 0.781863 hours remaining, 210.578125 MB of memory in use. ENERGY: 8909000 659.7381 1832.7239 1831.0927 104.4538 -212899.1196 18198.2016 0.0000 0.0000 34348.3487 -155924.5609 297.3563 -190272.9095 -155837.1614 297.9954 62.3769 93.3273 560437.5653 0.9892 1.0254 PRESSURE: 8910000 -99.0141 -138.834 123.995 -138.835 -293.53 34.8644 123.996 34.8639 83.9457 GPRESSURE: 8910000 -115.448 -120.912 38.4928 -101.815 -227.196 23.6061 164.383 45.9393 130.532 PRESSAVG: 8910000 -0.367184 -4.45255 -10.2203 -4.45257 21.9351 -10.0057 -10.2203 -10.0057 -4.71539 GPRESSAVG: 8910000 -0.290558 -4.29165 -10.5322 -4.67729 21.9659 -9.73442 -9.89122 -9.80793 -4.7873 TIMING: 8910000 CPU: 23421.4, 0.00256847/step Wall: 23421.4, 0.00256847/step, 0.777675 hours remaining, 210.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8910000 624.5280 1867.1147 1834.9738 108.5310 -213013.9519 18024.0385 0.0000 0.0000 34518.2308 -156036.5352 298.8270 -190554.7660 -155942.6060 298.4397 -102.8661 -70.7039 562220.2977 5.6175 5.6293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8910000 WRITING COORDINATES TO RESTART FILE AT STEP 8910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8911000 -203.406 -67.6041 61.7638 -67.6027 57.688 148.058 61.7636 148.056 88.3881 GPRESSURE: 8911000 -125.76 -39.8806 107.724 -81.3291 89.3505 116.427 26.7534 193.274 87.7311 PRESSAVG: 8911000 -8.29238 -10.3965 8.07709 -10.3965 5.30117 6.03485 8.07712 6.03484 -0.471526 GPRESSAVG: 8911000 -8.32143 -10.392 8.3379 -10.133 5.0706 5.88108 7.7323 6.07294 -0.191345 TIMING: 8911000 CPU: 23424, 0.00261472/step Wall: 23424, 0.00261472/step, 0.790953 hours remaining, 210.613281 MB of memory in use. ENERGY: 8911000 649.0173 1885.5170 1815.8167 103.4562 -213139.7035 18124.4294 0.0000 0.0000 34756.9200 -155804.5468 300.8933 -190561.4669 -155707.6562 298.4947 -19.1101 17.1071 561580.2578 -1.1542 -1.1474 PRESSURE: 8912000 -13.8169 -91.1238 -112.864 -91.1241 37.2288 30.1682 -112.863 30.1664 -257.212 GPRESSURE: 8912000 24.9044 -26.6844 -88.0821 -58.7955 56.4636 35.2223 -126.028 64.388 -219.792 PRESSAVG: 8912000 35.0708 5.34456 1.18651 5.34456 -6.73333 44.4479 1.18653 44.4479 -28.4629 GPRESSAVG: 8912000 35.1188 5.36681 1.68349 5.0375 -6.78142 44.591 1.53182 44.4914 -28.6014 TIMING: 8912000 CPU: 23426.6, 0.00257386/step Wall: 23426.6, 0.00257386/step, 0.777876 hours remaining, 210.613281 MB of memory in use. ENERGY: 8912000 633.6051 1859.8248 1838.4946 106.0460 -212586.0846 17833.8426 0.0000 0.0000 34540.1659 -155774.1056 299.0169 -190314.2715 -155673.9002 299.4933 -77.9333 -46.1413 562842.0998 -0.0418 -0.0880 LDB: ============= START OF LOAD BALANCING ============== 23430.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23430.6 LDB: =============== DONE WITH MIGRATION ================ 23430.6 LDB: ============= START OF LOAD BALANCING ============== 23430.9 LDB: Largest compute 5796 load 0.023149 is 19.3% of average load 0.119833 LDB: Average compute 0.001355 is 1.1% of average load 0.119833 LDB: TIME 23430.9 LOAD: AVG 0.119833 MAX 0.169598 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 23430.9 LOAD: AVG 0.119833 MAX 0.169598 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 23430.9 LOAD: AVG 0.119833 MAX 0.169598 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23430.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23430.9 PRESSURE: 8913000 -185.825 -30.4836 -48.2368 -30.4846 -171.25 -22.7912 -48.2371 -22.7915 -63.4984 GPRESSURE: 8913000 -112.023 -51.2324 4.77939 2.52437 -148.01 -27.8182 -14.7428 -24.2633 -62.1738 PRESSAVG: 8913000 9.99264 1.89365 -21.8784 1.89364 7.48456 6.4547 -21.8785 6.4547 -4.90422 GPRESSAVG: 8913000 10.2816 1.73372 -22.2071 2.04992 7.51344 6.32759 -22.2037 6.26554 -5.15541 TIMING: 8913000 CPU: 23429.2, 0.00258375/step Wall: 23429.2, 0.00258375/step, 0.780149 hours remaining, 209.921875 MB of memory in use. ENERGY: 8913000 663.4530 1909.7801 1844.7770 108.1345 -212430.9325 17816.2255 0.0000 0.0000 34467.0612 -155621.5011 298.3840 -190088.5624 -155521.4134 299.0809 -140.1909 -107.4023 562075.8525 4.1910 4.2132 PRESSURE: 8914000 -5.19326 -36.2098 6.95987 -36.2103 -145.106 43.9116 6.96024 43.913 238.426 GPRESSURE: 8914000 -42.1032 -50.0247 19.3935 -46.771 -36.043 47.2858 -53.9094 12.9481 264.561 PRESSAVG: 8914000 -8.1213 23.6486 -2.28075 23.6486 8.55822 1.80956 -2.28076 1.80955 10.6044 GPRESSAVG: 8914000 -8.77818 23.8243 -2.28125 23.4611 8.7974 2.03305 -1.87536 1.49141 10.8542 TIMING: 8914000 CPU: 23431.7, 0.00256648/step Wall: 23431.7, 0.00256648/step, 0.774222 hours remaining, 209.921875 MB of memory in use. ENERGY: 8914000 620.9803 1895.6318 1817.8782 111.5786 -213149.3625 18378.8456 0.0000 0.0000 34300.6185 -156023.8295 296.9431 -190324.4480 -155929.2922 299.0987 29.3757 62.1382 561989.8752 3.6804 3.6245 PRESSURE: 8915000 -52.7343 17.5374 -3.79088 17.5383 -223.593 -32.4105 -3.79035 -32.4088 -125.498 GPRESSURE: 8915000 -77.1478 4.76779 81.9286 -5.85181 -190.483 -80.154 14.602 -6.78902 -36.7816 PRESSAVG: 8915000 -2.16233 19.5699 11.7458 19.5699 14.035 -6.44219 11.7458 -6.44221 -1.9844 GPRESSAVG: 8915000 -2.19685 19.5463 11.7292 19.7058 13.5529 -6.35707 11.5566 -6.47258 -1.79884 TIMING: 8915000 CPU: 23434.3, 0.00256891/step Wall: 23434.3, 0.00256891/step, 0.774241 hours remaining, 209.921875 MB of memory in use. ENERGY: 8915000 656.2894 1904.9710 1821.1798 102.2336 -212488.8466 17960.6053 0.0000 0.0000 34283.8915 -155759.6760 296.7983 -190043.5675 -155664.9748 298.6159 -133.9418 -101.4707 562654.9525 3.2961 3.1857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8915000 WRITING COORDINATES TO RESTART FILE AT STEP 8915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8916000 126.626 29.3756 66.2483 29.3753 -13.2907 91.2891 66.2476 91.289 -12.7879 GPRESSURE: 8916000 163.774 44.411 129.722 137.13 25.5629 100.368 5.39451 50.6987 4.69066 PRESSAVG: 8916000 -14.5648 19.0291 -11.5693 19.0291 41.1219 -13.6675 -11.5693 -13.6675 -20.0898 GPRESSAVG: 8916000 -14.5909 18.7341 -11.5115 19.1019 41.3913 -14.1419 -11.5355 -13.5226 -20.3226 TIMING: 8916000 CPU: 23437.2, 0.00283271/step Wall: 23437.2, 0.00283271/step, 0.85296 hours remaining, 209.921875 MB of memory in use. ENERGY: 8916000 577.9728 1867.8401 1848.1009 102.4683 -212998.2439 18150.6905 0.0000 0.0000 34601.0358 -155850.1354 299.5438 -190451.1713 -155748.9382 298.8327 33.5159 64.6757 561043.0425 2.1558 2.1593 LDB: ============= START OF LOAD BALANCING ============== 23441.2 LDB: ============== END OF LOAD BALANCING =============== 23441.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23441.2 LDB: ============= START OF LOAD BALANCING ============== 23441.4 LDB: Largest compute 5796 load 0.023619 is 19.7% of average load 0.119839 LDB: Average compute 0.001357 is 1.1% of average load 0.119839 LDB: TIME 23441.4 LOAD: AVG 0.119839 MAX 0.16955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.363 MB LDB: TIME 23441.4 LOAD: AVG 0.119839 MAX 0.16955 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.562 MB LDB: TIME 23441.4 LOAD: AVG 0.119839 MAX 0.16955 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23441.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23441.4 PRESSURE: 8917000 -7.69433 117.133 -243.725 117.132 -108.606 -83.2224 -243.725 -83.2226 -103.248 GPRESSURE: 8917000 21.0989 82.7218 -226.049 109.112 -62.363 -72.2987 -224.984 -44.9731 -73.9035 PRESSAVG: 8917000 25.6705 -2.50374 -18.3129 -2.5037 5.93241 5.69514 -18.3129 5.69509 -28.8202 GPRESSAVG: 8917000 25.6842 -2.2192 -18.4108 -2.67771 5.90691 6.09027 -18.458 5.46865 -28.767 TIMING: 8917000 CPU: 23439.7, 0.00258301/step Wall: 23439.7, 0.00258301/step, 0.777055 hours remaining, 210.214844 MB of memory in use. ENERGY: 8917000 672.7121 1837.3493 1846.5566 97.2900 -213519.5368 18507.3847 0.0000 0.0000 34505.5015 -156052.7426 298.7168 -190558.2441 -155962.8144 298.6414 -73.1826 -38.3892 561831.0720 0.9276 0.9414 PRESSURE: 8918000 -4.72898 -65.4545 227.155 -65.4545 -124.861 30.4216 227.155 30.4229 -187.619 GPRESSURE: 8918000 18.2671 -40.884 276.419 -38.645 -100.149 12.975 111.619 -0.649478 -115.827 PRESSAVG: 8918000 5.66461 5.37498 50.1288 5.37495 -13.2992 -19.9504 50.1288 -19.9504 4.28552 GPRESSAVG: 8918000 5.84956 5.36616 50.1201 5.86403 -13.4167 -20.0405 50.3949 -19.8494 4.20448 TIMING: 8918000 CPU: 23442.3, 0.00256912/step Wall: 23442.3, 0.00256912/step, 0.772162 hours remaining, 210.214844 MB of memory in use. ENERGY: 8918000 656.5108 1871.9740 1814.8518 117.2193 -212936.1429 18096.5515 0.0000 0.0000 34259.0796 -156119.9559 296.5835 -190379.0355 -156029.6153 298.5072 -105.7366 -65.9029 561379.5646 -1.1164 -1.1209 PRESSURE: 8919000 -26.146 42.5754 -135.593 42.5755 -50.2932 74.7805 -135.593 74.7805 -97.5571 GPRESSURE: 8919000 48.2244 87.549 -167.506 39.9366 -68.8675 36.5407 -127.38 75.0017 -50.5707 PRESSAVG: 8919000 -16.0825 -21.9657 38.6922 -21.9657 7.07348 3.59645 38.6922 3.59644 26.7314 GPRESSAVG: 8919000 -16.0631 -22.0599 38.7307 -22.1416 7.13458 3.28572 38.3413 3.98339 26.9384 TIMING: 8919000 CPU: 23444.9, 0.00256725/step Wall: 23444.9, 0.00256725/step, 0.770888 hours remaining, 210.214844 MB of memory in use. ENERGY: 8919000 652.9754 1889.3355 1831.6701 111.4134 -213155.9428 18273.3238 0.0000 0.0000 34539.6455 -155857.5791 299.0124 -190397.2246 -155760.8287 298.8440 -57.9988 -23.7379 563454.7394 5.9075 6.0033 PRESSURE: 8920000 187.065 10.0402 10.3791 10.0393 49.0118 198.48 10.3786 198.482 7.19026 GPRESSURE: 8920000 204.007 -45.7114 48.8352 3.76469 60.6061 252.57 -1.94709 96.0722 79.6173 PRESSAVG: 8920000 20.5413 -8.88211 6.48102 -8.88214 -7.41683 23.1969 6.48101 23.197 10.4647 GPRESSAVG: 8920000 20.3757 -8.86486 6.17837 -9.00142 -7.50313 23.1788 6.75017 23.0318 10.9266 TIMING: 8920000 CPU: 23447.4, 0.00256982/step Wall: 23447.4, 0.00256982/step, 0.770945 hours remaining, 210.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8920000 666.0460 1838.8342 1845.1134 108.6183 -213080.7536 18405.4629 0.0000 0.0000 34414.5481 -155802.1307 297.9294 -190216.6788 -155712.6796 298.4487 81.0890 114.7433 563183.3502 7.8631 7.9330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8920000 WRITING COORDINATES TO RESTART FILE AT STEP 8920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23451.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23451.5 LDB: =============== DONE WITH MIGRATION ================ 23451.5 LDB: ============= START OF LOAD BALANCING ============== 23451.8 LDB: Largest compute 5796 load 0.024125 is 20.1% of average load 0.119832 LDB: Average compute 0.001354 is 1.1% of average load 0.119832 LDB: TIME 23451.8 LOAD: AVG 0.119832 MAX 0.164958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.625 MB LDB: TIME 23451.8 LOAD: AVG 0.119832 MAX 0.164958 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.625 MB LDB: TIME 23451.8 LOAD: AVG 0.119832 MAX 0.164958 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23451.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23451.8 PRESSURE: 8921000 150.258 -121.583 -129.931 -121.583 -130.747 -2.53787 -129.931 -2.53842 3.32655 GPRESSURE: 8921000 197.818 -174.555 -92.2113 -73.6677 -160.236 16.6009 -70.6317 21.9763 80.694 PRESSAVG: 8921000 22.064 -22.8333 13.4288 -22.8333 9.04527 -1.38886 13.4288 -1.38885 -32.4331 GPRESSAVG: 8921000 22.2787 -22.4696 13.7437 -22.8195 9.34742 -1.08409 13.2511 -1.25435 -32.67 TIMING: 8921000 CPU: 23450.1, 0.00263405/step Wall: 23450.1, 0.00263405/step, 0.789483 hours remaining, 210.054688 MB of memory in use. ENERGY: 8921000 634.0695 1938.0721 1855.9419 113.5739 -212766.5095 18083.2879 0.0000 0.0000 34416.0645 -155725.4997 297.9425 -190141.5642 -155633.4504 299.0563 7.6126 39.4254 561928.9398 -0.4413 -0.3480 PRESSURE: 8922000 -191.867 82.8022 171.816 82.802 -316.15 6.5157 171.817 6.51553 -50.1053 GPRESSURE: 8922000 -192.669 18.7342 201.288 183.906 -226.265 -49.1793 162.545 23.9652 -30.0604 PRESSAVG: 8922000 -66.8803 0.425682 -6.31386 0.425703 14.6148 -26.6864 -6.31387 -26.6864 60.2782 GPRESSAVG: 8922000 -66.8343 0.288412 -6.60685 0.394439 14.3007 -26.812 -6.13914 -26.5844 60.3809 TIMING: 8922000 CPU: 23452.6, 0.00256943/step Wall: 23452.6, 0.00256943/step, 0.7694 hours remaining, 210.054688 MB of memory in use. ENERGY: 8922000 660.8901 1922.2472 1856.3751 100.2485 -212747.5479 17920.8908 0.0000 0.0000 34589.4810 -155697.4151 299.4438 -190286.8961 -155602.6769 299.5485 -186.0408 -149.6649 561612.6517 2.6709 2.6158 PRESSURE: 8923000 -132.282 156.999 -133.037 156.999 -140.448 73.9391 -133.036 73.9396 -264.357 GPRESSURE: 8923000 -146.711 206.827 -100.846 87.8447 -105.271 41.0258 -134.596 111.987 -186.879 PRESSAVG: 8923000 7.49063 -4.00725 -15.0575 -4.00726 -11.8642 1.80255 -15.0575 1.80259 7.5623 GPRESSAVG: 8923000 7.25371 -3.98507 -14.6735 -3.98279 -11.8684 1.6539 -15.4515 1.68659 7.45161 TIMING: 8923000 CPU: 23455.2, 0.00257079/step Wall: 23455.2, 0.00257079/step, 0.769094 hours remaining, 210.054688 MB of memory in use. ENERGY: 8923000 608.1026 1907.2731 1836.6959 120.6470 -212522.2094 17824.8711 0.0000 0.0000 34446.6308 -155777.9889 298.2071 -190224.6197 -155687.4577 299.4602 -179.0289 -146.2871 563312.1617 1.0629 0.9456 PRESSURE: 8924000 312.469 98.8958 209.179 98.8941 -8.93659 -40.264 209.179 -40.2655 -138.105 GPRESSURE: 8924000 355.384 102.581 168.092 116.589 32.6242 11.109 173.217 -36.1263 -125.611 PRESSAVG: 8924000 45.4924 22.9447 -6.65471 22.9447 -25.0142 -2.2296 -6.65474 -2.22958 -10.7524 GPRESSAVG: 8924000 45.6329 22.904 -6.80098 22.8526 -24.995 -2.37361 -6.73149 -2.05779 -10.8803 TIMING: 8924000 CPU: 23457.8, 0.00256483/step Wall: 23457.8, 0.00256483/step, 0.7666 hours remaining, 210.054688 MB of memory in use. ENERGY: 8924000 644.2464 1876.0349 1855.2788 112.8619 -212838.5158 18106.0558 0.0000 0.0000 34544.6054 -155699.4327 299.0553 -190244.0381 -155607.4570 299.3935 55.1425 87.4658 560276.7987 3.2420 3.2525 LDB: ============= START OF LOAD BALANCING ============== 23461.8 LDB: ============== END OF LOAD BALANCING =============== 23461.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23461.8 LDB: ============= START OF LOAD BALANCING ============== 23462.1 LDB: Largest compute 5796 load 0.024141 is 20.2% of average load 0.119733 LDB: Average compute 0.001355 is 1.1% of average load 0.119733 LDB: TIME 23462.1 LOAD: AVG 0.119733 MAX 0.165426 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.055 MB LDB: TIME 23462.1 LOAD: AVG 0.119733 MAX 0.165426 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.055 MB LDB: TIME 23462.1 LOAD: AVG 0.119733 MAX 0.165426 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23462.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23462.1 PRESSURE: 8925000 -59.4999 116.591 122.055 116.591 -123.29 2.32579 122.056 2.32632 99.8082 GPRESSURE: 8925000 -25.1458 203.762 134.942 -14.05 -106.279 73.903 201.494 -133.099 145.89 PRESSAVG: 8925000 -1.86723 42.1991 -7.89354 42.199 -33.1897 3.55659 -7.89356 3.55653 28.091 GPRESSAVG: 8925000 -2.02813 42.124 -7.67848 42.4924 -33.2702 3.84665 -7.76896 3.30236 28.2225 TIMING: 8925000 CPU: 23460.4, 0.00258219/step Wall: 23460.4, 0.00258219/step, 0.771069 hours remaining, 210.566406 MB of memory in use. ENERGY: 8925000 624.0474 1912.3356 1858.1385 110.2232 -212958.7394 18251.8024 0.0000 0.0000 34612.8390 -155589.3533 299.6460 -190202.1923 -155497.2868 299.5867 -27.6606 4.8219 561262.4386 -2.3220 -2.3586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8925000 WRITING COORDINATES TO RESTART FILE AT STEP 8925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8926000 25.2155 -68.4136 -41.1567 -68.4128 66.1424 -54.0745 -41.1566 -54.0738 166.786 GPRESSURE: 8926000 45.3738 -70.1515 -12.8034 -66.6309 59.5952 -67.9519 51.8473 -2.15681 254.036 PRESSAVG: 8926000 -2.15005 -2.96632 21.5517 -2.9663 -15.4214 21.8131 21.5517 21.8131 31.061 GPRESSAVG: 8926000 -2.18928 -2.71844 21.4494 -3.39829 -15.4661 21.6462 21.5198 21.776 31.1365 TIMING: 8926000 CPU: 23463, 0.00259013/step Wall: 23463, 0.00259013/step, 0.772721 hours remaining, 210.769531 MB of memory in use. ENERGY: 8926000 648.0042 1926.7919 1832.9037 114.3697 -213054.5760 18446.1654 0.0000 0.0000 34749.4478 -155336.8933 300.8286 -190086.3411 -155245.8215 300.3117 86.0479 119.6683 562953.7438 4.4965 4.4937 PRESSURE: 8927000 196.524 49.59 -59.3185 49.5901 351.558 -21.6043 -59.3173 -21.604 -36.4885 GPRESSURE: 8927000 223.771 62.3988 -157.639 4.39782 359.093 36.9842 -75.5577 -59.4192 17.6217 PRESSAVG: 8927000 -41.7566 -17.154 -38.4133 -17.154 26.7574 4.63962 -38.4133 4.63962 9.11868 GPRESSAVG: 8927000 -41.9493 -17.5624 -38.8382 -16.7862 26.6387 4.52794 -38.1336 4.74302 9.35013 TIMING: 8927000 CPU: 23465.5, 0.00256336/step Wall: 23465.5, 0.00256336/step, 0.764023 hours remaining, 210.769531 MB of memory in use. ENERGY: 8927000 642.1469 1897.5223 1856.2926 110.4592 -212926.3855 18310.2994 0.0000 0.0000 34643.0204 -155466.6446 299.9073 -190109.6651 -155369.6363 299.6372 170.5314 200.1619 563075.5115 -1.9602 -1.9868 PRESSURE: 8928000 -297.501 53.6779 -133.167 53.6769 -127.694 164.145 -133.166 164.144 -445.742 GPRESSURE: 8928000 -275.909 127.194 -206.718 -3.37185 -139.654 193.736 -153.395 176.059 -362.116 PRESSAVG: 8928000 -7.7084 10.0966 -10.7621 10.0966 17.9754 -31.1466 -10.7621 -31.1466 -10.1886 GPRESSAVG: 8928000 -7.49504 10.0722 -10.872 9.96472 17.9203 -31.1448 -11.1156 -31.1619 -10.1383 TIMING: 8928000 CPU: 23468.1, 0.00256482/step Wall: 23468.1, 0.00256482/step, 0.763748 hours remaining, 210.769531 MB of memory in use. ENERGY: 8928000 652.9167 1910.5928 1835.3544 110.9441 -212618.4553 17866.5676 0.0000 0.0000 34469.3129 -155772.7669 298.4035 -190242.0798 -155685.0685 298.8571 -290.3125 -259.2264 563120.3566 0.0261 0.0957 LDB: ============= START OF LOAD BALANCING ============== 23472.1 LDB: ============== END OF LOAD BALANCING =============== 23472.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23472.1 LDB: ============= START OF LOAD BALANCING ============== 23472.4 LDB: Largest compute 5796 load 0.025333 is 21.1% of average load 0.119818 LDB: Average compute 0.001358 is 1.1% of average load 0.119818 LDB: TIME 23472.4 LOAD: AVG 0.119818 MAX 0.165139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 23472.4 LOAD: AVG 0.119818 MAX 0.165139 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: TIME 23472.4 LOAD: AVG 0.119818 MAX 0.165139 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23472.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23472.4 PRESSURE: 8929000 -68.3912 -39.9703 86.4832 -39.9699 -106.091 119.597 86.4829 119.597 -139.385 GPRESSURE: 8929000 1.14397 -20.1429 101.02 -77.7152 -122.941 177.42 81.0344 118.628 -82.5765 PRESSAVG: 8929000 7.81071 -24.3707 3.97384 -24.3708 27.1614 -2.77745 3.97381 -2.77751 -26.7567 GPRESSAVG: 8929000 7.90396 -23.6939 4.11377 -24.5735 27.2955 -2.4174 3.68113 -3.13479 -27.0635 TIMING: 8929000 CPU: 23470.7, 0.00258558/step Wall: 23470.7, 0.00258558/step, 0.769212 hours remaining, 210.632812 MB of memory in use. ENERGY: 8929000 644.3043 1830.6872 1849.2892 111.0341 -212382.0489 17929.7563 0.0000 0.0000 34486.9275 -155530.0504 298.5560 -190016.9779 -155423.8543 299.4107 -104.6223 -68.1246 561607.7094 2.7385 2.7120 PRESSURE: 8930000 -86.3487 2.28462 -46.0452 2.28426 -16.144 -130.41 -46.046 -130.411 201.538 GPRESSURE: 8930000 -16.0351 110.859 -107.952 -14.7795 -26.6759 -179.029 -41.0812 -37.3965 232.935 PRESSAVG: 8930000 -37.8407 -13.0582 -21.6275 -13.0582 9.05967 3.53796 -21.6275 3.53797 8.07148 GPRESSAVG: 8930000 -37.7631 -13.5626 -21.9992 -13.1988 9.11497 3.51615 -21.1845 3.96076 8.26883 TIMING: 8930000 CPU: 23473.2, 0.00256804/step Wall: 23473.2, 0.00256804/step, 0.763279 hours remaining, 210.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8930000 659.1579 1937.8288 1868.0055 114.1658 -213254.1038 18436.3084 0.0000 0.0000 34605.0704 -155633.5669 299.5788 -190238.6373 -155541.3775 299.4438 33.0150 63.4079 563870.2700 -6.9032 -6.7931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8930000 WRITING COORDINATES TO RESTART FILE AT STEP 8930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8931000 92.6861 -17.2489 108.662 -17.2495 118.98 19.6101 108.662 19.6101 89.1134 GPRESSURE: 8931000 158.018 27.9857 183.117 -85.8972 152.902 42.7553 77.8978 -22.0454 85.5415 PRESSAVG: 8931000 -4.58622 -19.7698 7.06549 -19.7698 4.0487 -27.4767 7.06543 -27.4767 -5.91203 GPRESSAVG: 8931000 -4.81888 -19.8954 7.97389 -19.9308 3.99005 -28.2661 6.80805 -27.5221 -5.9313 TIMING: 8931000 CPU: 23475.8, 0.00259648/step Wall: 23475.8, 0.00259648/step, 0.77101 hours remaining, 210.835938 MB of memory in use. ENERGY: 8931000 656.7783 1952.7470 1830.0961 103.2437 -213282.6280 18517.6377 0.0000 0.0000 34450.9765 -155771.1487 298.2448 -190222.1253 -155690.2211 298.9723 100.2599 132.1538 562243.2674 -2.1498 -2.2534 PRESSURE: 8932000 143.007 70.7248 88.7039 70.7256 168.879 -107.788 88.7038 -107.789 61.1171 GPRESSURE: 8932000 179.863 11.0526 148.943 108.578 137.554 -69.2248 42.2057 -165.047 147.804 PRESSAVG: 8932000 33.5623 -8.59624 -12.1731 -8.59628 -41.591 21.7374 -12.1731 21.7374 1.51771 GPRESSAVG: 8932000 33.648 -8.11454 -12.6131 -8.66571 -41.8584 21.9009 -12.2572 21.5668 1.71614 TIMING: 8932000 CPU: 23478.4, 0.00256976/step Wall: 23478.4, 0.00256976/step, 0.762363 hours remaining, 210.835938 MB of memory in use. ENERGY: 8932000 648.9271 1928.7836 1840.3497 108.2936 -213228.6387 18445.2423 0.0000 0.0000 34640.6827 -155616.3597 299.8871 -190257.0424 -155525.5138 298.7437 124.3343 155.0736 562460.3092 -2.1703 -2.1648 LDB: ============= START OF LOAD BALANCING ============== 23482.4 LDB: ============== END OF LOAD BALANCING =============== 23482.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23482.4 LDB: ============= START OF LOAD BALANCING ============== 23482.7 LDB: Largest compute 5796 load 0.025827 is 21.6% of average load 0.119760 LDB: Average compute 0.001354 is 1.1% of average load 0.119760 LDB: TIME 23482.7 LOAD: AVG 0.11976 MAX 0.16936 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 23482.7 LOAD: AVG 0.11976 MAX 0.16936 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 23482.7 LOAD: AVG 0.11976 MAX 0.16936 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23482.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23482.7 PRESSURE: 8933000 -144.563 55.2543 53.5289 55.255 -261.148 102.841 53.5281 102.842 -182.801 GPRESSURE: 8933000 -133.454 35.7956 59.4472 38.6504 -245.979 128.066 42.524 58.0114 -109.277 PRESSAVG: 8933000 -29.0906 -19.7987 3.07833 -19.7987 4.3248 4.7381 3.07831 4.73809 14.3376 GPRESSAVG: 8933000 -29.3462 -19.9538 3.05223 -19.1628 4.7791 5.3023 3.04759 4.82426 14.2943 TIMING: 8933000 CPU: 23481, 0.00258595/step Wall: 23481, 0.00258595/step, 0.766447 hours remaining, 209.660156 MB of memory in use. ENERGY: 8933000 662.3440 1837.9995 1839.3445 116.7871 -212587.8131 17904.2904 0.0000 0.0000 34492.8017 -155734.2459 298.6068 -190227.0476 -155643.6821 299.5866 -196.1709 -162.9035 563627.6103 -3.4761 -3.4243 PRESSURE: 8934000 178.142 -82.7382 -72.4335 -82.7367 -4.39509 38.5033 -72.4331 38.5023 -35.5608 GPRESSURE: 8934000 240.374 -83.3408 -39.152 -74.6091 22.3943 53.2689 -112.525 78.5499 -30.0404 PRESSAVG: 8934000 -37.8106 -11.4079 11.4533 -11.4079 32.0545 9.99745 11.4533 9.99739 10.2559 GPRESSAVG: 8934000 -37.6964 -11.4252 11.4248 -11.2967 31.9736 10.0991 11.5537 9.42866 9.98921 TIMING: 8934000 CPU: 23483.6, 0.00257879/step Wall: 23483.6, 0.00257879/step, 0.763609 hours remaining, 209.863281 MB of memory in use. ENERGY: 8934000 630.4511 1900.4819 1869.0218 117.0227 -213090.0777 18173.6027 0.0000 0.0000 34371.2580 -156028.2395 297.5546 -190399.4974 -155936.1062 298.6112 46.0621 77.5761 560864.0196 1.5000 1.4221 PRESSURE: 8935000 30.1743 -92.0578 43.6379 -92.0571 -6.8232 192.407 43.6392 192.408 108.63 GPRESSURE: 8935000 57.8153 -98.2548 52.791 -80.3414 27.1038 173.4 1.25416 256.179 129.066 PRESSAVG: 8935000 -10.7006 -15.7722 4.75813 -15.7721 -14.3189 18.2227 4.75816 18.2227 25.2595 GPRESSAVG: 8935000 -10.7106 -15.4522 4.88271 -16.5568 -14.2688 17.7191 4.84524 18.6599 25.4315 TIMING: 8935000 CPU: 23486.1, 0.00258037/step Wall: 23486.1, 0.00258037/step, 0.763359 hours remaining, 209.863281 MB of memory in use. ENERGY: 8935000 636.5530 1898.8528 1855.3972 111.0805 -212905.1705 18191.9126 0.0000 0.0000 34587.8939 -155623.4805 299.4301 -190211.3744 -155529.6107 298.7588 43.9936 71.3284 560954.9322 0.0800 0.1507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8935000 WRITING COORDINATES TO RESTART FILE AT STEP 8935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8936000 -185.465 -118.122 -15.9169 -118.122 -71.8761 98.9676 -15.9168 98.9681 -26.9381 GPRESSURE: 8936000 -161.706 -71.5918 75.24 -152.1 -29.5698 28.2724 -112.823 164.42 3.94715 PRESSAVG: 8936000 -21.5796 -22.9991 18.2931 -22.9991 18.2448 -1.52978 18.2931 -1.52981 7.52767 GPRESSAVG: 8936000 -21.5782 -23.1962 18.2023 -22.7361 17.9934 -1.25702 18.1966 -1.48254 7.78283 TIMING: 8936000 CPU: 23488.8, 0.00269172/step Wall: 23488.8, 0.00269172/step, 0.795552 hours remaining, 209.988281 MB of memory in use. ENERGY: 8936000 642.6150 1946.0555 1884.9717 125.1615 -212294.6030 17873.4495 0.0000 0.0000 34533.2267 -155289.1231 298.9568 -189822.3498 -155190.8185 299.9101 -94.7597 -62.4430 563750.0128 1.3976 1.3994 LDB: ============= START OF LOAD BALANCING ============== 23492.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23492.9 LDB: =============== DONE WITH MIGRATION ================ 23492.9 LDB: ============= START OF LOAD BALANCING ============== 23493.1 LDB: Largest compute 5796 load 0.025805 is 21.5% of average load 0.119795 LDB: Average compute 0.001355 is 1.1% of average load 0.119795 LDB: TIME 23493.1 LOAD: AVG 0.119795 MAX 0.167181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.887 MB LDB: TIME 23493.1 LOAD: AVG 0.119795 MAX 0.167181 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: TIME 23493.1 LOAD: AVG 0.119795 MAX 0.167181 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23493.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23493.1 PRESSURE: 8937000 -45.8473 25.6871 -69.0664 25.6866 67.2767 -175.045 -69.067 -175.044 -81.2977 GPRESSURE: 8937000 28.3622 55.8587 -108.284 -5.00929 57.3807 -110.297 -5.75522 -309.135 -41.2059 PRESSAVG: 8937000 -71.7818 34.7167 -2.59044 34.7167 36.2203 5.04745 -2.59042 5.04747 40.6362 GPRESSAVG: 8937000 -71.8919 34.4894 -2.73309 34.4849 36.4588 5.45343 -2.33059 4.82671 40.5761 TIMING: 8937000 CPU: 23491.4, 0.00258001/step Wall: 23491.4, 0.00258001/step, 0.761821 hours remaining, 211.406250 MB of memory in use. ENERGY: 8937000 664.1784 1884.7282 1825.8084 109.1213 -212689.9825 18142.1696 0.0000 0.0000 34652.9423 -155411.0343 299.9932 -190063.9765 -155313.1184 300.0591 -19.9561 14.8457 561730.9090 1.6916 1.7143 PRESSURE: 8938000 -116.055 -83.9854 112.806 -83.9846 -152.508 -150.864 112.807 -150.863 -144.853 GPRESSURE: 8938000 -50.4768 -30.5145 104.73 -126.401 -123.907 -143.951 103.53 -137.515 -135.294 PRESSAVG: 8938000 17.9608 -4.82266 -14.8759 -4.82268 -9.07314 -26.3489 -14.8758 -26.349 -18.5786 GPRESSAVG: 8938000 18.33 -4.86117 -14.9836 -4.92594 -9.12484 -26.9267 -14.8305 -25.8506 -18.9647 TIMING: 8938000 CPU: 23494, 0.0025657/step Wall: 23494, 0.0025657/step, 0.756883 hours remaining, 211.406250 MB of memory in use. ENERGY: 8938000 650.2647 1916.2734 1849.2256 116.1208 -212818.8723 18127.3816 0.0000 0.0000 34695.1085 -155464.4977 300.3582 -190159.6062 -155369.6976 299.7668 -137.8057 -103.2260 563170.2186 -3.2303 -3.2532 PRESSURE: 8939000 -46.7105 -3.52431 -60.7356 -3.52577 -171.853 27.7796 -60.7357 27.7812 73.0555 GPRESSURE: 8939000 -27.2665 -0.462853 -45.831 -12.7381 -170.197 -2.79891 61.3218 11.3466 155.228 PRESSAVG: 8939000 -16.0552 -2.75628 -6.73507 -2.75627 -13.0215 23.9064 -6.73509 23.9063 16.5503 GPRESSAVG: 8939000 -16.0233 -2.401 -6.4396 -2.45697 -13.0263 23.8606 -7.0826 24.0853 16.6391 TIMING: 8939000 CPU: 23496.5, 0.00255592/step Wall: 23496.5, 0.00255592/step, 0.753286 hours remaining, 211.406250 MB of memory in use. ENERGY: 8939000 636.2155 1896.1916 1842.5487 118.3319 -212729.2228 18107.1352 0.0000 0.0000 34596.6064 -155532.1936 299.5055 -190128.8000 -155440.5485 299.4919 -48.5027 -14.0785 563447.0325 -4.1755 -4.1368 PRESSURE: 8940000 -120.589 3.89276 117.237 3.89249 -16.0228 -18.6554 117.237 -18.6571 27.9063 GPRESSURE: 8940000 -76.8807 -19.4181 98.5837 145.263 -1.91765 7.14231 128.055 -79.0533 69.2881 PRESSAVG: 8940000 16.7547 5.90407 23.6885 5.90406 -13.3462 14.298 23.6885 14.298 -5.33813 GPRESSAVG: 8940000 16.4498 5.8346 23.6347 5.9902 -13.2718 14.0774 23.7306 14.0419 -5.22595 TIMING: 8940000 CPU: 23499.1, 0.00257197/step Wall: 23499.1, 0.00257197/step, 0.757301 hours remaining, 211.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8940000 642.6123 1917.2869 1823.0126 97.1577 -213352.8588 18071.8259 0.0000 0.0000 34474.0795 -156326.8839 298.4448 -190800.9634 -156228.8463 298.9516 -36.2350 -3.1701 560128.3886 -0.6432 -0.6826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8940000 WRITING COORDINATES TO RESTART FILE AT STEP 8940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23503.2 LDB: ============== END OF LOAD BALANCING =============== 23503.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23503.2 LDB: ============= START OF LOAD BALANCING ============== 23503.4 LDB: Largest compute 5796 load 0.025340 is 21.1% of average load 0.119881 LDB: Average compute 0.001352 is 1.1% of average load 0.119881 LDB: TIME 23503.4 LOAD: AVG 0.119881 MAX 0.164013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.234 MB LDB: TIME 23503.4 LOAD: AVG 0.119881 MAX 0.164013 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.254 MB LDB: TIME 23503.4 LOAD: AVG 0.119881 MAX 0.164013 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23503.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23503.4 PRESSURE: 8941000 -171.652 -14.7696 -32.5472 -14.7702 291.749 -62.1005 -32.5468 -62.0997 -116.998 GPRESSURE: 8941000 -90.7651 57.45 43.503 -23.4625 293.954 -75.9956 59.6309 -18.5455 -111.013 PRESSAVG: 8941000 -2.08363 -8.31294 10.0022 -8.31296 45.49 26.722 10.0022 26.722 -49.2192 GPRESSAVG: 8941000 -1.82405 -8.4075 9.98693 -7.99129 45.3511 26.8985 9.98801 27.1359 -49.19 TIMING: 8941000 CPU: 23501.7, 0.00260589/step Wall: 23501.7, 0.00260589/step, 0.766566 hours remaining, 211.347656 MB of memory in use. ENERGY: 8941000 630.8533 1907.2197 1805.9848 99.3369 -213578.2070 18255.6616 0.0000 0.0000 34399.8570 -156479.2937 297.8022 -190879.1506 -156383.9432 297.5412 1.0328 30.7254 561200.3010 -1.9376 -1.8876 PRESSURE: 8942000 -150.992 48.5975 27.4979 48.597 -80.3107 42.5965 27.497 42.5976 -13.4679 GPRESSURE: 8942000 -93.359 50.4878 -21.4161 34.2546 -73.1464 46.5201 79.613 -0.433418 21.9299 PRESSAVG: 8942000 -1.19906 14.0768 20.0273 14.0768 18.6283 0.198986 20.0273 0.199014 -5.63194 GPRESSAVG: 8942000 -1.4721 14.1257 20.2952 13.9653 18.835 0.487675 20.0767 -0.125524 -5.61257 TIMING: 8942000 CPU: 23504.3, 0.00256715/step Wall: 23504.3, 0.00256714/step, 0.754455 hours remaining, 211.550781 MB of memory in use. ENERGY: 8942000 649.1646 1928.2179 1841.4556 109.6187 -213304.5769 18126.4433 0.0000 0.0000 34451.1204 -156198.5565 298.2460 -190649.6769 -156109.3803 297.7001 -81.5904 -48.1918 560862.3088 3.9324 3.9168 PRESSURE: 8943000 -65.7521 -39.7953 82.9987 -39.7952 73.0645 102.154 82.9991 102.154 -106.203 GPRESSURE: 8943000 3.35225 5.07618 121.54 -48.7861 104.415 94.5045 26.5591 109.735 -105.115 PRESSAVG: 8943000 15.5351 -23.3604 -3.53704 -23.3604 -11.0084 -8.01693 -3.53707 -8.01691 -11.2756 GPRESSAVG: 8943000 15.6339 -23.536 -3.84027 -23.2261 -11.033 -8.24453 -3.72498 -7.81326 -11.4635 TIMING: 8943000 CPU: 23506.9, 0.00256948/step Wall: 23506.9, 0.00256948/step, 0.754427 hours remaining, 211.550781 MB of memory in use. ENERGY: 8943000 623.2046 1927.7387 1836.4740 99.5856 -213026.5145 18037.6047 0.0000 0.0000 34344.3477 -156157.5592 297.3217 -190501.9069 -156064.9012 297.7778 -32.9635 0.8841 561547.3868 -2.2496 -2.2876 PRESSURE: 8944000 -222.918 -13.4245 38.927 -13.4251 -244.537 -78.5353 38.9268 -78.5345 -219.804 GPRESSURE: 8944000 -238.872 -43.1479 -4.77455 -0.535716 -162.385 -72.4438 42.8116 -87.95 -193.131 PRESSAVG: 8944000 13.3172 -14.9953 8.30676 -14.9953 16.0823 -31.9608 8.30675 -31.9608 -5.48369 GPRESSAVG: 8944000 13.2401 -14.4943 8.08671 -15.0586 15.968 -32.1496 8.65589 -32.0525 -5.30034 TIMING: 8944000 CPU: 23509.4, 0.00256799/step Wall: 23509.4, 0.00256799/step, 0.753276 hours remaining, 211.550781 MB of memory in use. ENERGY: 8944000 651.1169 1923.8848 1859.2287 101.1383 -213083.3447 17937.5971 0.0000 0.0000 34622.1948 -155988.1841 299.7270 -190610.3789 -155890.2848 298.7635 -229.0865 -198.1291 563436.0269 7.9719 7.9693 LDB: ============= START OF LOAD BALANCING ============== 23513.4 LDB: ============== END OF LOAD BALANCING =============== 23513.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23513.4 LDB: ============= START OF LOAD BALANCING ============== 23513.7 LDB: Largest compute 5796 load 0.024349 is 20.3% of average load 0.119788 LDB: Average compute 0.001361 is 1.1% of average load 0.119788 LDB: TIME 23513.7 LOAD: AVG 0.119788 MAX 0.167853 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 23513.7 LOAD: AVG 0.119788 MAX 0.167853 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: TIME 23513.7 LOAD: AVG 0.119788 MAX 0.167853 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23513.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23513.7 PRESSURE: 8945000 -82.9175 14.9421 107.601 14.9415 -57.7089 72.5482 107.601 72.547 166.561 GPRESSURE: 8945000 -113.334 22.2098 61.5445 19.0472 12.1866 42.6433 195.284 33.3742 228.091 PRESSAVG: 8945000 15.6184 17.7313 13.4016 17.7313 -4.92874 8.88802 13.4016 8.88803 -14.0649 GPRESSAVG: 8945000 15.4004 17.7039 13.3549 17.5033 -4.53802 9.35525 13.5992 8.97303 -14.1019 TIMING: 8945000 CPU: 23512, 0.00258167/step Wall: 23512, 0.00258167/step, 0.756574 hours remaining, 211.347656 MB of memory in use. ENERGY: 8945000 656.5675 1865.4303 1850.9400 100.7981 -213020.0699 18132.9279 0.0000 0.0000 34479.9099 -155933.4962 298.4952 -190413.4061 -155835.5678 298.6125 8.6448 42.3146 563123.6856 -1.1251 -1.0798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8945000 WRITING COORDINATES TO RESTART FILE AT STEP 8945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8946000 141.122 54.9348 -42.0792 54.9337 -224.711 -25.7688 -42.0791 -25.769 -45.0792 GPRESSURE: 8946000 216.114 9.67504 -38.4743 17.4872 -188.461 -46.1703 -76.7075 26.3394 -55.5868 PRESSAVG: 8946000 41.1828 25.0569 -18.1759 25.0569 10.6369 -27.7941 -18.1759 -27.7941 -29.486 GPRESSAVG: 8946000 41.5283 24.6522 -17.8509 25.3557 10.5415 -27.9332 -18.4131 -27.7156 -29.8007 TIMING: 8946000 CPU: 23514.6, 0.00257863/step Wall: 23514.6, 0.00257863/step, 0.754966 hours remaining, 211.550781 MB of memory in use. ENERGY: 8946000 667.8595 1846.5460 1856.3399 106.2876 -213376.6528 18360.6786 0.0000 0.0000 34657.7938 -155881.1474 300.0352 -190538.9412 -155782.0503 298.7616 -42.8893 -9.3113 562949.4537 7.4446 7.4231 PRESSURE: 8947000 467.446 21.5439 72.8363 21.5435 -348.626 -0.607294 72.836 -0.607681 16.174 GPRESSURE: 8947000 461.389 47.7915 66.5838 36.6754 -347.818 -32.4849 34.1195 10.0199 108.137 PRESSAVG: 8947000 -20.6719 6.76054 32.8845 6.76058 22.842 0.104739 32.8845 0.104752 5.47186 GPRESSAVG: 8947000 -20.6646 7.12181 32.6404 7.27938 22.8195 -0.253498 33.0647 0.063889 5.45245 TIMING: 8947000 CPU: 23517.1, 0.00256985/step Wall: 23517.1, 0.00256985/step, 0.75168 hours remaining, 211.550781 MB of memory in use. ENERGY: 8947000 644.6807 1869.1981 1839.6960 109.4719 -213184.1644 18239.4756 0.0000 0.0000 34631.0456 -155850.5966 299.8036 -190481.6422 -155748.5894 298.8391 44.9982 73.9024 560399.7921 2.5473 2.5358 PRESSURE: 8948000 -133.618 -13.8146 80.4449 -13.8139 139.206 -43.865 80.4445 -43.8666 -14.2653 GPRESSURE: 8948000 -40.8094 -104.827 123.132 -36.5429 121.196 -37.2306 49.7194 -32.002 10.2723 PRESSAVG: 8948000 16.0853 -12.1135 -13.5454 -12.1135 0.396684 3.39152 -13.5454 3.39148 1.12195 GPRESSAVG: 8948000 16.3465 -12.325 -13.2201 -12.9971 0.192212 3.18703 -14.262 3.28093 1.05307 TIMING: 8948000 CPU: 23519.7, 0.00256737/step Wall: 23519.7, 0.00256737/step, 0.750241 hours remaining, 211.550781 MB of memory in use. ENERGY: 8948000 635.7791 1860.6127 1859.3975 108.2020 -212827.0928 18146.3803 0.0000 0.0000 34677.2389 -155539.4823 300.2035 -190216.7212 -155449.5066 299.4384 -2.8924 30.2195 562889.4272 5.8680 5.8639 LDB: ============= START OF LOAD BALANCING ============== 23523.7 LDB: ============== END OF LOAD BALANCING =============== 23523.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23523.7 LDB: ============= START OF LOAD BALANCING ============== 23524 LDB: Largest compute 5796 load 0.023684 is 19.8% of average load 0.119834 LDB: Average compute 0.001359 is 1.1% of average load 0.119834 LDB: TIME 23524 LOAD: AVG 0.119834 MAX 0.171071 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 23524 LOAD: AVG 0.119834 MAX 0.171071 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 23524 LOAD: AVG 0.119834 MAX 0.171071 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23524 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23524 PRESSURE: 8949000 -228.547 24.7069 -119.116 24.7057 -11.9691 -77.1602 -119.116 -77.1594 -221.694 GPRESSURE: 8949000 -186.305 7.89801 -21.5241 20.0228 3.79055 -121.927 -204.176 -64.357 -181.126 PRESSAVG: 8949000 -7.45846 -5.19642 -9.22667 -5.19644 4.31727 22.4462 -9.22671 22.4462 0.742718 GPRESSAVG: 8949000 -7.32415 -4.87357 -9.57389 -4.7939 4.41402 22.5658 -8.77004 22.3305 0.638754 TIMING: 8949000 CPU: 23522.3, 0.00257589/step Wall: 23522.3, 0.00257589/step, 0.752017 hours remaining, 211.347656 MB of memory in use. ENERGY: 8949000 620.0000 1815.4738 1839.8103 112.4323 -212671.8167 17855.4991 0.0000 0.0000 34650.8524 -155777.7489 299.9751 -190428.6013 -155674.8191 299.1583 -154.0699 -121.2135 562981.6162 -0.7995 -0.7571 PRESSURE: 8950000 70.1729 63.6605 -40.4686 63.6602 86.5453 -4.92122 -40.4683 -4.92038 39.7816 GPRESSURE: 8950000 69.2896 138.019 -69.0881 32.5883 116.548 37.9144 -26.2647 23.4588 108.404 PRESSAVG: 8950000 -16.0978 31.4439 -18.9644 31.4439 18.4341 1.92528 -18.9644 1.92525 2.30776 GPRESSAVG: 8950000 -16.0517 31.0116 -18.4389 31.4672 18.7402 1.92292 -19.2427 2.25888 1.98158 TIMING: 8950000 CPU: 23524.9, 0.00256172/step Wall: 23524.9, 0.00256172/step, 0.747168 hours remaining, 211.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8950000 629.2744 1875.9263 1855.2658 103.1177 -212839.2066 18264.4910 0.0000 0.0000 34416.3012 -155694.8302 297.9446 -190111.1314 -155597.4702 299.1143 65.4999 98.0802 563793.0953 1.5480 1.5567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8950000 WRITING COORDINATES TO RESTART FILE AT STEP 8950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8951000 -157.029 229.242 -89.4172 229.243 -325.213 181.659 -89.4152 181.659 -86.3604 GPRESSURE: 8951000 -58.1617 194.296 -100.282 209.538 -318.511 123.495 -61.15 166.925 -94.8957 PRESSAVG: 8951000 -1.38254 -12.6485 4.54355 -12.6486 2.20074 3.56572 4.54357 3.56573 12.5966 GPRESSAVG: 8951000 -1.3438 -12.4919 4.33833 -13.0647 2.09832 2.90353 5.05506 3.40073 12.7591 TIMING: 8951000 CPU: 23527.6, 0.00270004/step Wall: 23527.6, 0.00270004/step, 0.786761 hours remaining, 211.347656 MB of memory in use. ENERGY: 8951000 634.6192 1838.0487 1853.7562 111.8115 -212314.1741 17856.5478 0.0000 0.0000 34387.8819 -155631.5088 297.6985 -190019.3907 -155536.6401 299.1607 -189.5343 -157.1894 563229.3606 4.4716 4.5045 PRESSURE: 8952000 12.0005 70.9625 145.351 70.9635 -60.3356 139.794 145.351 139.794 2.35194 GPRESSURE: 8952000 61.7776 94.4968 102.095 34.4358 3.73203 83.5077 177.638 196.96 -7.05338 PRESSAVG: 8952000 6.28532 21.5925 27.1768 21.5925 -2.01123 5.23293 27.1767 5.23293 14.1248 GPRESSAVG: 8952000 6.28536 21.3334 27.3542 22.2177 -2.1335 5.74385 26.6059 5.15119 14.2881 TIMING: 8952000 CPU: 23530.1, 0.00256842/step Wall: 23530.1, 0.00256842/step, 0.747694 hours remaining, 211.347656 MB of memory in use. ENERGY: 8952000 632.1269 1947.6722 1837.0641 113.1556 -212821.3137 18063.6174 0.0000 0.0000 34588.8032 -155638.8744 299.4379 -190227.6776 -155552.1339 299.1041 -15.3277 19.4854 563519.1324 6.1330 6.1467 LDB: ============= START OF LOAD BALANCING ============== 23534.1 LDB: ============== END OF LOAD BALANCING =============== 23534.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23534.1 LDB: ============= START OF LOAD BALANCING ============== 23534.4 LDB: Largest compute 5796 load 0.023158 is 19.3% of average load 0.119888 LDB: Average compute 0.001356 is 1.1% of average load 0.119888 LDB: TIME 23534.4 LOAD: AVG 0.119888 MAX 0.16769 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 23534.4 LOAD: AVG 0.119888 MAX 0.16769 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 23534.4 LOAD: AVG 0.119888 MAX 0.16769 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: ============== END OF LOAD BALANCING =============== 23534.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23534.4 PRESSURE: 8953000 -212.049 51.3332 -49.9542 51.333 -165.462 28.3058 -49.9549 28.3051 -246.243 GPRESSURE: 8953000 -191.379 -13.6325 -5.95856 111.145 -121.697 7.8004 -53.8824 58.3917 -205.172 PRESSAVG: 8953000 24.8514 8.41053 7.25396 8.41055 22.3588 0.306477 7.25398 0.306484 -42.3489 GPRESSAVG: 8953000 24.6324 8.28665 7.2188 7.76169 22.5931 0.612171 7.60059 0.0156982 -42.2452 TIMING: 8953000 CPU: 23532.7, 0.00258585/step Wall: 23532.7, 0.00258585/step, 0.752051 hours remaining, 209.386719 MB of memory in use. ENERGY: 8953000 638.7538 1845.3060 1832.5747 94.4545 -212481.4408 17870.3516 0.0000 0.0000 34529.2722 -155670.7279 298.9226 -190200.0001 -155576.9553 298.8688 -207.9180 -172.7493 564738.0932 1.6204 1.6601 PRESSURE: 8954000 -3.072 -120.155 56.0744 -120.156 228.167 63.837 56.0746 63.8355 56.4473 GPRESSURE: 8954000 2.08284 -86.0684 35.7129 -195.681 279.667 4.22417 -14.3887 51.2518 81.9649 PRESSAVG: 8954000 -4.5948 -28.0682 -14.1153 -28.0682 19.0127 23.2327 -14.1153 23.2326 -3.01531 GPRESSAVG: 8954000 -4.72954 -28.068 -14.1776 -28.1384 19.4128 23.276 -13.7529 23.2938 -3.16416 TIMING: 8954000 CPU: 23535.3, 0.00256701/step Wall: 23535.3, 0.00256701/step, 0.745859 hours remaining, 209.386719 MB of memory in use. ENERGY: 8954000 649.8768 1855.7601 1828.1897 103.2362 -213144.7508 18284.5859 0.0000 0.0000 34665.4369 -155757.6651 300.1014 -190423.1020 -155658.1228 298.4017 93.8475 121.2381 561490.0464 3.8009 3.8397 PRESSURE: 8955000 41.3868 -11.4988 10.4929 -11.4977 94.3035 101.22 10.4926 101.22 6.61386 GPRESSURE: 8955000 71.0807 5.76004 -52.0451 67.5873 166.924 53.0419 91.235 111.455 -0.0718061 PRESSAVG: 8955000 -18.0838 -0.298805 19.6025 -0.298763 16.0483 -13.8164 19.6025 -13.8164 -20.3372 GPRESSAVG: 8955000 -17.8741 -0.474833 19.337 0.184882 15.8274 -14.1634 19.5033 -13.7633 -20.3928 TIMING: 8955000 CPU: 23537.9, 0.00257795/step Wall: 23537.9, 0.00257795/step, 0.74832 hours remaining, 209.386719 MB of memory in use. ENERGY: 8955000 672.8224 1914.9556 1835.6501 98.8097 -213084.7464 18417.1100 0.0000 0.0000 34601.6256 -155543.7730 299.5489 -190145.3986 -155453.3264 299.4135 47.4347 79.3111 562548.3857 -7.4576 -7.4798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8955000 WRITING COORDINATES TO RESTART FILE AT STEP 8955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8956000 -119.478 11.3431 -92.2035 11.3434 -396.323 93.4685 -92.2032 93.4683 -112.932 GPRESSURE: 8956000 -100.045 -40.3118 -81.0166 53.5671 -350.751 15.7452 -73.4515 158.802 -78.8356 PRESSAVG: 8956000 -0.265494 -15.4296 2.41108 -15.4295 7.34496 -6.71651 2.41109 -6.71652 12.1263 GPRESSAVG: 8956000 -0.20102 -14.7309 2.34256 -16.0851 7.41075 -6.33544 2.1888 -6.9967 12.1097 TIMING: 8956000 CPU: 23540.4, 0.00258741/step Wall: 23540.4, 0.00258741/step, 0.750348 hours remaining, 209.386719 MB of memory in use. ENERGY: 8956000 656.1919 1893.5010 1830.2424 109.6524 -212639.9199 17938.8227 0.0000 0.0000 34773.5219 -155437.9877 301.0371 -190211.5096 -155345.9482 299.5033 -209.5775 -176.5440 561744.1441 6.4019 6.4398 LDB: ============= START OF LOAD BALANCING ============== 23544.5 LDB: ============== END OF LOAD BALANCING =============== 23544.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23544.5 LDB: ============= START OF LOAD BALANCING ============== 23544.7 LDB: Largest compute 5796 load 0.024271 is 20.3% of average load 0.119750 LDB: Average compute 0.001356 is 1.1% of average load 0.119750 LDB: TIME 23544.7 LOAD: AVG 0.11975 MAX 0.167392 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 23544.7 LOAD: AVG 0.11975 MAX 0.167392 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: TIME 23544.7 LOAD: AVG 0.11975 MAX 0.167392 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: ============== END OF LOAD BALANCING =============== 23544.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23544.7 PRESSURE: 8957000 -56.5142 -94.4111 11.977 -94.411 143.737 -1.87106 11.9775 -1.8732 -57.5525 GPRESSURE: 8957000 -33.8636 6.13565 27.1655 -223.64 181.683 10.7746 77.4003 26.6621 -23.6166 PRESSAVG: 8957000 23.4278 -13.1749 3.77739 -13.1749 -27.1252 -8.55996 3.7774 -8.55993 14.2181 GPRESSAVG: 8957000 23.448 -13.3743 4.02027 -13.0897 -27.0773 -8.93969 3.50958 -8.67291 14.136 TIMING: 8957000 CPU: 23543, 0.00258621/step Wall: 23543, 0.00258621/step, 0.749282 hours remaining, 210.964844 MB of memory in use. ENERGY: 8957000 640.5934 1863.6351 1865.7669 108.8886 -212641.1681 18257.3177 0.0000 0.0000 34675.1628 -155229.8036 300.1855 -189904.9664 -155133.6147 299.7811 9.8901 41.4010 563438.5259 3.5069 3.5023 PRESSURE: 8958000 -211.309 -21.1229 -138.702 -21.1235 -207.973 -29.117 -138.701 -29.1181 -11.6777 GPRESSURE: 8958000 -112.145 34.5098 -83.9664 -85.0577 -197.654 10.6138 -168.862 -38.2149 -11.2264 PRESSAVG: 8958000 -3.60866 18.6868 -3.5753 18.6868 12.6921 16.7087 -3.5753 16.7087 -4.62846 GPRESSAVG: 8958000 -3.53469 18.615 -3.57237 19.0225 12.676 16.5981 -3.44709 16.8855 -4.50607 TIMING: 8958000 CPU: 23545.6, 0.0025631/step Wall: 23545.6, 0.0025631/step, 0.741876 hours remaining, 210.964844 MB of memory in use. ENERGY: 8958000 649.5491 1853.4041 1847.6760 108.6719 -212470.7314 17908.1075 0.0000 0.0000 34568.5854 -155534.7375 299.2629 -190103.3229 -155436.2532 299.7974 -143.6532 -107.0086 563472.9551 1.4850 1.5451 PRESSURE: 8959000 -169.251 -177.17 -57.9752 -177.171 -5.85205 -59.1967 -57.975 -59.1979 71.5345 GPRESSURE: 8959000 -169.714 -136.071 31.5183 -242.941 44.7444 -55.4735 -141.245 -121.318 119.673 PRESSAVG: 8959000 -12.6282 -10.2823 -14.131 -10.2822 31.64 3.97115 -14.131 3.97115 -4.61178 GPRESSAVG: 8959000 -12.8438 -10.7388 -14.5447 -10.2739 31.9464 3.98332 -14.2581 4.2938 -4.68874 TIMING: 8959000 CPU: 23548.2, 0.00256897/step Wall: 23548.2, 0.00256897/step, 0.742861 hours remaining, 210.964844 MB of memory in use. ENERGY: 8959000 657.4026 1851.3243 1830.3829 119.0335 -212827.2661 18179.9100 0.0000 0.0000 34884.6741 -155304.5386 301.9993 -190189.2127 -155201.1871 299.6875 -34.5230 -1.7658 563828.8993 4.8000 4.8046 PRESSURE: 8960000 78.7409 -44.7421 -6.66254 -44.7425 -1.32694 -62.2886 -6.66248 -62.29 -277.555 GPRESSURE: 8960000 81.5564 -48.2474 -31.0866 50.1514 70.3812 19.4111 -9.24729 -113.839 -242.656 PRESSAVG: 8960000 -17.3628 -14.498 17.8907 -14.498 -6.13253 -12.1164 17.8908 -12.1164 20.3643 GPRESSAVG: 8960000 -17.3594 -14.0846 18.2327 -14.6061 -6.42861 -12.2915 17.8314 -12.5332 20.4761 TIMING: 8960000 CPU: 23550.7, 0.00256614/step Wall: 23550.7, 0.00256614/step, 0.741328 hours remaining, 210.964844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8960000 633.1360 1825.2199 1828.8477 107.6538 -212624.2986 18100.1550 0.0000 0.0000 34629.1225 -155500.1637 299.7870 -190129.2863 -155399.1623 300.4297 -66.7137 -30.2394 563826.0865 -1.0437 -1.1040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8960000 WRITING COORDINATES TO RESTART FILE AT STEP 8960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23554.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23554.8 LDB: =============== DONE WITH MIGRATION ================ 23554.8 LDB: ============= START OF LOAD BALANCING ============== 23555 LDB: Largest compute 5796 load 0.024327 is 20.3% of average load 0.119834 LDB: Average compute 0.001359 is 1.1% of average load 0.119834 LDB: TIME 23555 LOAD: AVG 0.119834 MAX 0.164275 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 23555 LOAD: AVG 0.119834 MAX 0.164275 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.039 MB LDB: TIME 23555 LOAD: AVG 0.119834 MAX 0.164275 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.039 MB LDB: ============== END OF LOAD BALANCING =============== 23555 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23555 PRESSURE: 8961000 -40.6877 -54.7911 -5.13702 -54.7893 70.6058 111.692 -5.13715 111.691 -13.0478 GPRESSURE: 8961000 -8.96526 -33.4334 30.0854 -56.9371 89.1525 183.908 1.65383 156.334 34.3052 PRESSAVG: 8961000 -5.92508 -7.1141 13.9807 -7.11414 25.7068 8.92978 13.9806 8.92981 -27.027 GPRESSAVG: 8961000 -5.81209 -7.18343 13.7157 -6.73633 25.5963 8.9616 14.2632 9.37286 -27.0005 TIMING: 8961000 CPU: 23553.3, 0.00259375/step Wall: 23553.3, 0.00259375/step, 0.748584 hours remaining, 211.347656 MB of memory in use. ENERGY: 8961000 658.7885 1889.4754 1827.6424 106.6342 -212836.8641 18314.7215 0.0000 0.0000 34518.8890 -155520.7131 298.8327 -190039.6021 -155421.4578 299.3391 5.6234 38.1641 564176.2500 -2.4151 -2.4054 PRESSURE: 8962000 -180.272 266.601 -30.5868 266.601 8.32228 -127.733 -30.5871 -127.733 -191.112 GPRESSURE: 8962000 -105.878 273.88 -43.996 276.419 15.4812 -127.493 -27.3987 -71.2232 -171.646 PRESSAVG: 8962000 2.42764 24.4739 -19.3369 24.4739 -6.37891 24.9172 -19.3369 24.9172 10.4796 GPRESSAVG: 8962000 2.38838 24.8151 -18.9198 23.7929 -6.23346 25.237 -19.7749 24.7318 10.3707 TIMING: 8962000 CPU: 23555.9, 0.00256728/step Wall: 23555.9, 0.00256728/step, 0.740232 hours remaining, 211.417969 MB of memory in use. ENERGY: 8962000 630.8278 1874.2022 1836.1136 111.0987 -212279.9246 17742.4216 0.0000 0.0000 34658.2320 -155427.0286 300.0390 -190085.2606 -155328.6080 299.6578 -121.0208 -87.3474 561579.7243 2.1761 2.1752 PRESSURE: 8963000 123.414 -30.4581 119.945 -30.4579 4.8633 86.8618 119.944 86.8606 -162.269 GPRESSURE: 8963000 150.175 21.4455 54.0529 -127.969 -7.69213 40.0154 186.913 91.3033 -73.3249 PRESSAVG: 8963000 -36.256 -25.2816 7.97543 -25.2816 32.2767 11.2198 7.97543 11.2198 2.57827 GPRESSAVG: 8963000 -36.4961 -25.5288 7.57908 -25.1037 32.3732 11.2727 8.29726 11.6634 2.57537 TIMING: 8963000 CPU: 23558.4, 0.00256272/step Wall: 23558.4, 0.00256272/step, 0.738206 hours remaining, 211.417969 MB of memory in use. ENERGY: 8963000 630.7339 1898.9700 1837.3837 117.7246 -212843.1948 18294.5502 0.0000 0.0000 34543.4822 -155520.3501 299.0456 -190063.8323 -155424.9527 299.7315 -11.3308 23.0526 564042.4064 -0.4670 -0.5158 PRESSURE: 8964000 18.7612 200.162 -58.9794 200.162 -185.429 56.8418 -58.9791 56.8413 77.1998 GPRESSURE: 8964000 -28.6936 140.854 -99.6933 144.249 -117.716 46.5418 6.27547 -34.7204 151.22 PRESSAVG: 8964000 19.0089 18.2392 -0.608417 18.2392 -14.5146 -9.34044 -0.608411 -9.34048 -13.548 GPRESSAVG: 8964000 19.0266 18.0212 -0.686449 18.6237 -14.5266 -9.53248 -0.566782 -9.88614 -13.4953 TIMING: 8964000 CPU: 23561, 0.00255348/step Wall: 23561, 0.00255348/step, 0.734834 hours remaining, 211.417969 MB of memory in use. ENERGY: 8964000 626.9030 1867.6947 1852.0588 106.6013 -212840.0414 18244.9171 0.0000 0.0000 34505.8231 -155636.0433 298.7196 -190141.8665 -155543.8685 299.4460 -29.8226 1.6032 563012.0367 -3.0179 -2.9984 LDB: ============= START OF LOAD BALANCING ============== 23565 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23565 LDB: =============== DONE WITH MIGRATION ================ 23565 LDB: ============= START OF LOAD BALANCING ============== 23565.3 LDB: Largest compute 5796 load 0.024089 is 20.1% of average load 0.119860 LDB: Average compute 0.001360 is 1.1% of average load 0.119860 LDB: TIME 23565.3 LOAD: AVG 0.11986 MAX 0.164637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.562 MB LDB: TIME 23565.3 LOAD: AVG 0.11986 MAX 0.164637 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 23565.3 LOAD: AVG 0.11986 MAX 0.164637 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: ============== END OF LOAD BALANCING =============== 23565.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23565.3 PRESSURE: 8965000 -9.01907 -315.833 -114.542 -315.832 -171.639 -142.358 -114.543 -142.359 -309.463 GPRESSURE: 8965000 15.7759 -245.504 -124.588 -327.245 -107.884 -155.726 -108.784 -162.461 -302.74 PRESSAVG: 8965000 18.9961 -4.71017 2.57705 -4.71015 -0.447792 8.07525 2.57704 8.07523 -9.37209 GPRESSAVG: 8965000 19.2459 -4.8539 2.60535 -4.5642 -0.402576 8.198 2.74968 8.37522 -9.51847 TIMING: 8965000 CPU: 23563.6, 0.0025696/step Wall: 23563.6, 0.0025696/step, 0.738761 hours remaining, 210.621094 MB of memory in use. ENERGY: 8965000 618.1647 1848.3949 1831.5658 107.7497 -212781.2818 18000.1489 0.0000 0.0000 34522.9520 -155852.3058 298.8678 -190375.2578 -155763.5187 299.2509 -163.3737 -131.6160 563041.8165 3.0587 3.1083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8965000 WRITING COORDINATES TO RESTART FILE AT STEP 8965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8966000 -112.58 -28.2551 16.8321 -28.2549 56.7839 35.1216 16.8318 35.1222 -76.3617 GPRESSURE: 8966000 -5.35362 -6.39727 87.8227 9.60368 54.6419 42.9711 -14.3682 4.77282 -81.186 PRESSAVG: 8966000 16.6796 -17.9697 -15.0512 -17.9697 -15.957 8.69702 -15.0512 8.69703 -10.0823 GPRESSAVG: 8966000 16.6261 -18.0688 -15.0017 -18.3935 -16.24 8.2507 -15.0211 9.18473 -9.8845 TIMING: 8966000 CPU: 23566.2, 0.00265208/step Wall: 23566.2, 0.00265208/step, 0.761735 hours remaining, 210.816406 MB of memory in use. ENERGY: 8966000 632.2025 1932.7633 1840.0106 109.7226 -212947.9537 18167.2976 0.0000 0.0000 34599.9667 -155665.9904 299.5346 -190265.9571 -155573.9909 299.3900 -44.0527 -10.6326 561641.6124 -3.1199 -3.1662 PRESSURE: 8967000 131.335 -59.0165 68.0089 -59.0173 38.4224 -58.8566 68.0087 -58.855 -280.276 GPRESSURE: 8967000 128.91 -52.4738 29.8756 -26.4235 79.0368 -76.0933 30.5546 -40.6864 -219.415 PRESSAVG: 8967000 34.4605 17.7722 -17.7012 17.7722 -19.3928 3.28976 -17.7012 3.28978 -23.3546 GPRESSAVG: 8967000 34.2746 17.9767 -17.8229 18.0455 -19.0421 3.5418 -17.7881 3.29067 -23.3036 TIMING: 8967000 CPU: 23568.8, 0.00255676/step Wall: 23568.8, 0.00255676/step, 0.733649 hours remaining, 210.816406 MB of memory in use. ENERGY: 8967000 633.1304 1878.1432 1872.5567 112.7700 -212825.7622 18181.9829 0.0000 0.0000 34389.4759 -155757.7030 297.7123 -190147.1789 -155669.6423 299.3465 -36.8397 -3.8228 563139.7092 -2.7623 -2.6903 PRESSURE: 8968000 -416.226 55.5034 -104.129 55.5031 -132.171 -83.3908 -104.127 -83.3905 -68.9421 GPRESSURE: 8968000 -345.659 79.7762 -180.224 118.283 -144.829 -83.8831 -113.493 -122.974 -23.6221 PRESSAVG: 8968000 -22.259 28.6031 2.98299 28.6031 29.8913 9.53265 2.983 9.53262 -18.9739 GPRESSAVG: 8968000 -21.9048 28.4614 2.70123 28.0301 29.6601 9.6589 3.05165 8.84692 -19.0373 TIMING: 8968000 CPU: 23571.3, 0.00256639/step Wall: 23571.3, 0.00256639/step, 0.7357 hours remaining, 210.816406 MB of memory in use. ENERGY: 8968000 666.0902 1934.9457 1814.7455 106.3563 -213052.0673 18057.4872 0.0000 0.0000 34618.0180 -155854.4245 299.6908 -190472.4425 -155757.4221 298.7675 -205.7797 -171.3699 562346.5604 -3.7805 -3.7607 LDB: ============= START OF LOAD BALANCING ============== 23575.4 LDB: ============== END OF LOAD BALANCING =============== 23575.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23575.4 LDB: ============= START OF LOAD BALANCING ============== 23575.6 LDB: Largest compute 5796 load 0.022883 is 19.1% of average load 0.119844 LDB: Average compute 0.001355 is 1.1% of average load 0.119844 LDB: TIME 23575.6 LOAD: AVG 0.119844 MAX 0.166786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.773 MB LDB: TIME 23575.6 LOAD: AVG 0.119844 MAX 0.166786 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.977 MB LDB: TIME 23575.6 LOAD: AVG 0.119844 MAX 0.166786 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.977 MB LDB: ============== END OF LOAD BALANCING =============== 23575.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23575.6 PRESSURE: 8969000 -168.807 80.8766 -140.219 80.8781 -352.67 -56.4199 -140.219 -56.4192 -103.736 GPRESSURE: 8969000 -125.636 102.424 -145.589 122.849 -331.678 14.5256 -191.285 -16.4421 -67.4951 PRESSAVG: 8969000 -0.689057 -4.68315 -24.9455 -4.68314 -17.7268 15.7233 -24.9455 15.7234 24.0237 GPRESSAVG: 8969000 -1.01903 -4.87146 -24.1033 -4.40545 -17.5548 15.8034 -25.5611 15.7033 24.1449 TIMING: 8969000 CPU: 23573.9, 0.00258087/step Wall: 23573.9, 0.00258087/step, 0.739132 hours remaining, 211.136719 MB of memory in use. ENERGY: 8969000 646.2155 1852.2881 1865.4149 119.7245 -212525.8490 17876.4705 0.0000 0.0000 34394.1763 -155771.5592 297.7530 -190165.7355 -155676.2033 299.2057 -208.4045 -174.9362 563665.2502 1.8693 1.8570 PRESSURE: 8970000 -18.0236 -17.8179 -45.3054 -17.8167 -7.40501 -169.765 -45.3047 -169.765 -107.681 GPRESSURE: 8970000 35.7066 -49.6844 -26.9436 -0.0215019 65.5505 -111.528 -69.4564 -133.595 -149.13 PRESSAVG: 8970000 -26.3897 22.0127 23.4937 22.0127 65.0732 4.65675 23.4936 4.65678 -39.3226 GPRESSAVG: 8970000 -26.5173 21.76 23.9543 22.1944 65.0914 4.42978 23.6282 4.83458 -39.3394 TIMING: 8970000 CPU: 23576.5, 0.00256458/step Wall: 23576.5, 0.00256458/step, 0.733755 hours remaining, 211.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8970000 631.4161 1939.6034 1853.0201 106.8125 -212470.4830 18019.9036 0.0000 0.0000 34292.3361 -155627.3913 296.8714 -189919.7274 -155532.2517 299.2568 -44.3699 -15.9576 562759.3835 -0.2130 -0.2551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8970000 WRITING COORDINATES TO RESTART FILE AT STEP 8970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8971000 123.559 43.1306 -92.2726 43.131 16.4608 -98.4188 -92.2723 -98.4184 -315.437 GPRESSURE: 8971000 109.456 -46.7078 -10.5021 57.9103 81.7348 -134.069 -59.0495 -65.9872 -271.443 PRESSAVG: 8971000 -26.4617 1.41848 12.1738 1.41848 35.6978 6.98438 12.1738 6.9844 -24.4855 GPRESSAVG: 8971000 -26.3792 1.25432 11.4876 1.21427 35.6049 6.86523 12.7431 6.82222 -24.4624 TIMING: 8971000 CPU: 23579.1, 0.00258163/step Wall: 23579.1, 0.00258163/step, 0.737916 hours remaining, 211.136719 MB of memory in use. ENERGY: 8971000 680.1027 1869.7769 1847.1586 116.1595 -212846.1651 18097.4103 0.0000 0.0000 34520.2607 -155715.2963 298.8445 -190235.5570 -155617.6268 298.6563 -58.4725 -26.7507 562494.1803 -5.0831 -5.0789 PRESSURE: 8972000 -19.3157 125.946 -72.4241 125.946 -51.5506 53.5766 -72.4235 53.5753 198.274 GPRESSURE: 8972000 57.2355 157.814 -3.46955 116.856 55.4505 40.0197 -115.077 -2.57569 117.826 PRESSAVG: 8972000 -33.4049 4.38922 0.933769 4.38923 33.6812 5.11774 0.93376 5.11773 4.98877 GPRESSAVG: 8972000 -33.1677 4.83684 1.09913 3.96419 33.3985 4.77422 0.978614 5.05961 4.94434 TIMING: 8972000 CPU: 23581.6, 0.00257098/step Wall: 23581.6, 0.00257098/step, 0.734157 hours remaining, 211.136719 MB of memory in use. ENERGY: 8972000 624.6131 1925.5379 1842.6443 107.1833 -213191.2160 18110.9664 0.0000 0.0000 34863.2335 -155717.0375 301.8137 -190580.2709 -155623.8526 299.6540 42.4692 76.8373 559399.7319 1.7550 1.7250 LDB: ============= START OF LOAD BALANCING ============== 23585.7 LDB: ============== END OF LOAD BALANCING =============== 23585.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23585.7 LDB: ============= START OF LOAD BALANCING ============== 23585.9 LDB: Largest compute 5796 load 0.024472 is 20.4% of average load 0.119835 LDB: Average compute 0.001357 is 1.1% of average load 0.119835 LDB: TIME 23585.9 LOAD: AVG 0.119835 MAX 0.168929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.414 MB LDB: TIME 23585.9 LOAD: AVG 0.119835 MAX 0.168929 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: TIME 23585.9 LOAD: AVG 0.119835 MAX 0.168929 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: ============== END OF LOAD BALANCING =============== 23585.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23585.9 PRESSURE: 8973000 -83.8118 -71.7811 -37.1284 -71.7799 -105.046 47.7548 -37.1297 47.755 -434.222 GPRESSURE: 8973000 -86.7716 -119.363 -159.473 84.6372 -123.777 87.4188 58.5723 21.9052 -327.305 PRESSAVG: 8973000 31.9078 3.34567 -23.369 3.34562 -22.3277 -10.0454 -23.369 -10.0453 -5.3516 GPRESSAVG: 8973000 31.8451 3.1051 -23.7123 3.78859 -22.4153 -9.74411 -23.4797 -9.92987 -5.14322 TIMING: 8973000 CPU: 23584.2, 0.00258793/step Wall: 23584.2, 0.00258793/step, 0.738279 hours remaining, 211.859375 MB of memory in use. ENERGY: 8973000 655.9436 1808.2033 1841.7016 97.8946 -212531.0607 17887.5810 0.0000 0.0000 34451.4201 -155788.3166 298.2486 -190239.7366 -155696.4850 299.3947 -207.6931 -179.2844 562343.1265 1.4095 1.4289 PRESSURE: 8974000 -284.184 63.2979 183.888 63.2987 -72.1844 22.3349 183.888 22.3343 -177.253 GPRESSURE: 8974000 -195.545 104.228 127.312 62.4511 -81.0676 -23.6594 191.799 27.6441 -153.19 PRESSAVG: 8974000 -6.97802 -6.48135 51.7875 -6.48137 -6.0306 -25.1688 51.7875 -25.1687 11.484 GPRESSAVG: 8974000 -7.02802 -6.27422 52.2686 -6.68044 -6.28778 -25.7554 51.4385 -24.7327 11.5481 TIMING: 8974000 CPU: 23586.8, 0.0025722/step Wall: 23586.8, 0.0025722/step, 0.733076 hours remaining, 212.320312 MB of memory in use. ENERGY: 8974000 662.2298 1922.4408 1805.1145 104.0278 -212803.1853 17834.5637 0.0000 0.0000 34848.3271 -155626.4815 301.6846 -190474.8087 -155521.5579 299.3830 -177.8740 -143.2676 560592.3882 -0.5082 -0.5892 PRESSURE: 8975000 -49.4302 -217.773 -29.3558 -217.772 57.6768 80.8008 -29.3541 80.7992 365.322 GPRESSURE: 8975000 -27.1298 -202.684 -41.1456 -207.748 96.8225 88.9278 -19.6581 53.0373 403.033 PRESSAVG: 8975000 12.1771 33.6887 7.44428 33.6887 -3.00805 10.3564 7.4443 10.3564 7.56036 GPRESSAVG: 8975000 12.3393 33.7019 7.45808 33.8424 -3.03845 10.902 7.33198 10.1989 7.29509 TIMING: 8975000 CPU: 23589.4, 0.00257762/step Wall: 23589.4, 0.00257762/step, 0.733904 hours remaining, 212.320312 MB of memory in use. ENERGY: 8975000 675.2544 1927.4967 1848.8970 103.2361 -212809.2971 18426.7526 0.0000 0.0000 34262.6920 -155564.9682 296.6148 -189827.6602 -155469.0669 299.6047 124.5228 157.5751 563190.1774 5.5765 5.5320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8975000 WRITING COORDINATES TO RESTART FILE AT STEP 8975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8976000 -91.0433 42.3779 38.3225 42.3778 181.005 -32.7617 38.3231 -32.761 -72.6468 GPRESSURE: 8976000 -12.6338 0.256116 -27.1926 -0.77287 174.127 -116.432 61.0955 8.12551 -57.2355 PRESSAVG: 8976000 25.1766 0.40983 -2.87849 0.409848 -45.0448 -23.838 -2.87847 -23.838 18.9355 GPRESSAVG: 8976000 24.7569 0.00426672 -2.61294 0.613826 -44.7438 -24.0561 -3.04219 -23.7688 18.9875 TIMING: 8976000 CPU: 23592, 0.0025858/step Wall: 23592, 0.0025858/step, 0.735517 hours remaining, 212.320312 MB of memory in use. ENERGY: 8976000 676.8839 1914.4187 1835.4393 113.5567 -213326.8156 18529.1634 0.0000 0.0000 34480.3645 -155776.9892 298.4992 -190257.3536 -155680.3271 298.7201 5.7717 34.7527 563017.4504 -0.3109 -0.3332 LDB: ============= START OF LOAD BALANCING ============== 23596 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23596 LDB: =============== DONE WITH MIGRATION ================ 23596 LDB: ============= START OF LOAD BALANCING ============== 23596.3 LDB: Largest compute 5796 load 0.023817 is 19.9% of average load 0.119864 LDB: Average compute 0.001360 is 1.1% of average load 0.119864 LDB: TIME 23596.3 LOAD: AVG 0.119864 MAX 0.166787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 23596.3 LOAD: AVG 0.119864 MAX 0.166787 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: TIME 23596.3 LOAD: AVG 0.119864 MAX 0.166787 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: ============== END OF LOAD BALANCING =============== 23596.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23596.3 PRESSURE: 8977000 -4.85551 -9.36044 -46.7583 -9.35985 -111.884 -129.561 -46.7597 -129.561 7.81706 GPRESSURE: 8977000 6.64373 -74.107 -41.01 -27.435 -81.9822 -187.474 -95.0472 -82.0781 58.5718 PRESSAVG: 8977000 7.0697 -4.88773 -36.6792 -4.8877 -29.375 -20.1291 -36.6792 -20.1291 3.1018 GPRESSAVG: 8977000 7.01669 -4.73853 -37.0416 -5.1276 -29.3016 -20.0615 -36.9476 -20.1844 3.14187 TIMING: 8977000 CPU: 23594.6, 0.00258432/step Wall: 23594.6, 0.00258432/step, 0.734378 hours remaining, 209.863281 MB of memory in use. ENERGY: 8977000 633.6708 1905.0607 1844.0462 104.5155 -212196.0578 18030.8502 0.0000 0.0000 34515.6877 -155162.2266 298.8050 -189677.9144 -155069.1739 299.4510 -36.3076 -5.5889 562506.9945 -6.4012 -6.3810 PRESSURE: 8978000 -139.055 100.995 33.4279 100.995 -73.6955 38.7919 33.4277 38.7927 -183.87 GPRESSURE: 8978000 -51.6649 14.7242 -45.635 166.029 -15.0081 77.7237 57.4439 -2.51223 -218.975 PRESSAVG: 8978000 16.109 -5.05888 1.53818 -5.05887 7.95246 1.06445 1.53825 1.06445 -13.753 GPRESSAVG: 8978000 16.4278 -4.69788 1.67322 -4.92735 7.78297 0.723808 1.95843 1.63507 -13.7147 TIMING: 8978000 CPU: 23597.1, 0.00256871/step Wall: 23597.1, 0.00256871/step, 0.729229 hours remaining, 209.863281 MB of memory in use. ENERGY: 8978000 650.2791 1890.0215 1878.1931 109.8732 -212467.1786 17801.4841 0.0000 0.0000 34502.3561 -155634.9715 298.6895 -190137.3276 -155541.0763 300.1898 -132.2068 -95.2159 560859.6945 3.4362 3.4987 PRESSURE: 8979000 -92.1185 15.9036 -62.0305 15.9039 -158.112 -288.101 -62.0303 -288.1 235.565 GPRESSURE: 8979000 -81.8233 20.685 -93.7347 98.0559 -109.109 -302.464 -52.3371 -255.469 283.805 PRESSAVG: 8979000 12.7504 31.2688 21.9455 31.2687 -9.7051 24.0857 21.9455 24.0857 1.96103 GPRESSAVG: 8979000 12.4995 31.4788 21.9546 31.2083 -9.61045 24.3585 21.6891 23.4805 1.88532 TIMING: 8979000 CPU: 23599.7, 0.00256394/step Wall: 23599.7, 0.00256394/step, 0.727161 hours remaining, 209.863281 MB of memory in use. ENERGY: 8979000 606.2076 1817.3877 1869.6663 99.7269 -213092.2614 18210.8222 0.0000 0.0000 34781.9783 -155706.4723 301.1103 -190488.4506 -155614.7495 299.5448 -4.8885 30.9576 561804.8871 1.6688 1.5915 PRESSURE: 8980000 -73.5941 164.809 -158.958 164.809 97.7696 61.0232 -158.958 61.0225 -9.85235 GPRESSURE: 8980000 -49.2511 194.413 -65.087 142.719 75.8097 20.145 -94.571 70.2532 86.3034 PRESSAVG: 8980000 -14.3287 9.88035 -11.9276 9.88038 21.2136 -20.3581 -11.9276 -20.3581 28.8218 GPRESSAVG: 8980000 -14.3375 9.89026 -12.2169 9.98178 21.1335 -20.3594 -11.1728 -20.2074 28.7748 TIMING: 8980000 CPU: 23602.3, 0.00256833/step Wall: 23602.3, 0.00256833/step, 0.727695 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8980000 614.3396 1878.9991 1869.5349 107.6846 -213019.8803 18166.4029 0.0000 0.0000 34527.4306 -155855.4885 298.9066 -190382.9191 -155759.1877 299.2489 4.7744 37.6207 560605.7187 11.9022 11.8569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8980000 WRITING COORDINATES TO RESTART FILE AT STEP 8980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23606.5 LDB: ============== END OF LOAD BALANCING =============== 23606.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23606.5 LDB: ============= START OF LOAD BALANCING ============== 23606.8 LDB: Largest compute 5796 load 0.023367 is 19.5% of average load 0.119831 LDB: Average compute 0.001355 is 1.1% of average load 0.119831 LDB: TIME 23606.8 LOAD: AVG 0.119831 MAX 0.1677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.148 MB LDB: TIME 23606.8 LOAD: AVG 0.119831 MAX 0.1677 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: TIME 23606.8 LOAD: AVG 0.119831 MAX 0.1677 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: ============== END OF LOAD BALANCING =============== 23606.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23606.8 PRESSURE: 8981000 -120.682 -24.7667 77.956 -24.7664 167.721 97.1762 77.9557 97.1774 -10.6558 GPRESSURE: 8981000 -75.0736 7.3596 46.4804 10.2723 160.84 126.158 111.052 142.816 51.2041 PRESSAVG: 8981000 -27.4354 -4.322 -17.9608 -4.322 31.233 -1.8896 -17.9608 -1.88961 8.67496 GPRESSAVG: 8981000 -27.7113 -4.69167 -18.2499 -4.1985 31.4463 -2.08337 -17.9693 -1.88423 8.7112 TIMING: 8981000 CPU: 23605.1, 0.00279786/step Wall: 23605.1, 0.00279786/step, 0.791951 hours remaining, 210.578125 MB of memory in use. ENERGY: 8981000 630.1332 1923.0681 1875.2784 114.7045 -212886.0134 17924.7293 0.0000 0.0000 34530.5132 -155887.5866 298.9333 -190418.0998 -155793.2488 298.5917 12.1277 45.6569 559231.8297 4.1575 4.1487 PRESSURE: 8982000 131.932 -11.9055 -15.4191 -11.9047 74.7048 68.8913 -15.4196 68.8929 -56.5582 GPRESSURE: 8982000 129.896 14.7355 -23.2419 71.0661 116.766 -14.1402 -59.6705 122.458 5.45858 PRESSAVG: 8982000 -20.2612 -0.12554 -17.191 -0.12556 5.18903 -22.7138 -17.191 -22.7138 13.1681 GPRESSAVG: 8982000 -20.1255 -0.370582 -16.9514 -0.404323 4.99839 -22.8279 -17.2149 -22.9605 13.0125 TIMING: 8982000 CPU: 23607.6, 0.00256014/step Wall: 23607.6, 0.00256014/step, 0.723949 hours remaining, 210.621094 MB of memory in use. ENERGY: 8982000 634.5885 1868.1610 1825.9045 99.9361 -213466.7674 18521.8276 0.0000 0.0000 34533.2001 -155983.1497 298.9566 -190516.3498 -155882.0989 298.8096 50.0263 84.0402 562497.8909 -0.6347 -0.7049 PRESSURE: 8983000 28.994 -130.314 135.653 -130.316 294.302 -74.3666 135.654 -74.3656 -59.4051 GPRESSURE: 8983000 70.4754 -153.282 216.203 -92.5897 341.116 -78.1947 147.382 -23.6084 -42.9227 PRESSAVG: 8983000 5.65098 -17.0621 21.077 -17.0621 -21.5604 47.2531 21.077 47.2531 5.98466 GPRESSAVG: 8983000 5.41959 -16.7504 21.283 -17.0003 -21.4123 47.0789 20.5865 47.3129 6.03935 TIMING: 8983000 CPU: 23610.2, 0.00256486/step Wall: 23610.2, 0.00256486/step, 0.724574 hours remaining, 210.621094 MB of memory in use. ENERGY: 8983000 623.5860 1867.3546 1854.8791 102.0073 -212966.9061 18199.9943 0.0000 0.0000 34360.0701 -155959.0147 297.4578 -190319.0847 -155871.2129 298.5348 87.9637 122.8894 561300.8767 -3.3083 -3.3178 PRESSURE: 8984000 131.22 149.117 -57.5817 149.116 10.9682 -70.3238 -57.5815 -70.3241 48.7405 GPRESSURE: 8984000 193.318 128.749 -30.3883 167.001 54.3807 -123.001 -59.9861 -64.1347 31.9398 PRESSAVG: 8984000 -4.46386 -22.2687 -0.26138 -22.2687 -26.6082 -9.87648 -0.261397 -9.87645 25.4833 GPRESSAVG: 8984000 -4.28459 -22.352 -0.39428 -22.6691 -26.7213 -9.3428 -0.0110584 -10.1511 25.5642 TIMING: 8984000 CPU: 23612.7, 0.00256361/step Wall: 23612.7, 0.00256361/step, 0.723509 hours remaining, 210.621094 MB of memory in use. ENERGY: 8984000 625.7483 1880.3974 1822.1389 102.8540 -213023.9692 18292.6867 0.0000 0.0000 34384.9600 -155915.1839 297.6732 -190300.1439 -155816.7145 298.6561 63.6429 93.2130 562796.8036 -1.8629 -1.8139 LDB: ============= START OF LOAD BALANCING ============== 23616.8 LDB: ============== END OF LOAD BALANCING =============== 23616.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23616.8 LDB: ============= START OF LOAD BALANCING ============== 23617 LDB: Largest compute 5796 load 0.022514 is 18.8% of average load 0.119831 LDB: Average compute 0.001363 is 1.1% of average load 0.119831 LDB: TIME 23617 LOAD: AVG 0.119831 MAX 0.165417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.914 MB LDB: TIME 23617 LOAD: AVG 0.119831 MAX 0.165417 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: TIME 23617 LOAD: AVG 0.119831 MAX 0.165417 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: ============== END OF LOAD BALANCING =============== 23617 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23617 PRESSURE: 8985000 116.242 -119.414 167.514 -119.415 -134.707 -132.797 167.514 -132.798 -68.3292 GPRESSURE: 8985000 149.19 -90.8277 122.871 -217.14 -82.9752 -217.263 147.434 -67.4773 -47.5927 PRESSAVG: 8985000 -24.9064 0.958703 -37.3767 0.958703 -19.3321 19.5468 -37.3768 19.5469 32.4483 GPRESSAVG: 8985000 -24.7992 1.06075 -37.6553 1.44157 -19.2761 19.1627 -37.3043 19.513 32.3257 TIMING: 8985000 CPU: 23615.3, 0.00257352/step Wall: 23615.3, 0.00257352/step, 0.725589 hours remaining, 211.980469 MB of memory in use. ENERGY: 8985000 650.4855 1882.9195 1808.9684 103.5627 -213029.9076 18025.3100 0.0000 0.0000 34638.4436 -155920.2180 299.8677 -190558.6616 -155822.9200 298.7705 -28.9315 6.2075 560858.1555 -3.9301 -3.9165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8985000 WRITING COORDINATES TO RESTART FILE AT STEP 8985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8986000 -92.5714 82.6749 173.841 82.6761 35.2871 -29.2816 173.842 -29.2834 245.386 GPRESSURE: 8986000 -58.4784 21.2923 98.8005 112.321 122.938 -98.3922 251.084 8.27609 225.54 PRESSAVG: 8986000 -52.9505 -10.0709 -21.9518 -10.071 12.7731 22.5773 -21.9518 22.5773 28.6717 GPRESSAVG: 8986000 -53.1098 -10.305 -21.807 -9.86009 12.8252 22.552 -22.2549 23.0132 28.6346 TIMING: 8986000 CPU: 23617.9, 0.00258417/step Wall: 23617.9, 0.00258417/step, 0.727875 hours remaining, 212.015625 MB of memory in use. ENERGY: 8986000 627.0199 1821.1214 1866.6996 119.4040 -213197.4423 18414.3505 0.0000 0.0000 34495.8332 -155853.0137 298.6331 -190348.8469 -155761.3224 298.4069 62.7006 96.6667 563141.3769 -3.8352 -3.8833 PRESSURE: 8987000 191.399 -6.44618 -43.2174 -6.44583 36.2389 -47.8224 -43.2172 -47.8214 -111.108 GPRESSURE: 8987000 190.045 3.75626 -15.9276 65.4317 90.3756 -109.361 -83.201 54.4332 -63.4651 PRESSAVG: 8987000 0.172751 8.01841 5.45993 8.01836 -27.137 -25.2336 5.45994 -25.2336 29.3612 GPRESSAVG: 8987000 0.0272096 7.82684 5.97489 7.90056 -27.1713 -24.9604 5.73659 -25.1801 29.6971 TIMING: 8987000 CPU: 23620.5, 0.00256241/step Wall: 23620.5, 0.00256241/step, 0.721034 hours remaining, 212.015625 MB of memory in use. ENERGY: 8987000 631.6803 1914.8432 1827.3080 108.5128 -213242.9993 18322.1382 0.0000 0.0000 34703.2425 -155735.2743 300.4286 -190438.5168 -155633.9477 299.3382 38.8433 72.3185 561962.1996 0.7990 0.8510 PRESSURE: 8988000 37.046 31.0799 -80.7031 31.0792 266.656 12.271 -80.7022 12.2724 130.465 GPRESSURE: 8988000 28.5382 65.5975 -119.268 96.636 324.55 48.3164 -89.2212 -8.80235 168.686 PRESSAVG: 8988000 -36.4281 3.44518 0.567133 3.44517 -4.50289 -48.6617 0.567133 -48.6617 55.0233 GPRESSAVG: 8988000 -36.5695 4.05323 0.382952 2.54088 -4.34643 -48.3909 0.876318 -49.1286 55.0049 TIMING: 8988000 CPU: 23623, 0.00256295/step Wall: 23623, 0.00256295/step, 0.720474 hours remaining, 212.015625 MB of memory in use. ENERGY: 8988000 631.4287 1873.4377 1882.2928 120.3749 -213286.1276 18486.4356 0.0000 0.0000 34522.1856 -155769.9724 298.8612 -190292.1580 -155682.3404 299.2301 144.7222 173.9246 561740.9177 4.6974 4.6963 LDB: ============= START OF LOAD BALANCING ============== 23627 LDB: ============== END OF LOAD BALANCING =============== 23627 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23627 LDB: ============= START OF LOAD BALANCING ============== 23627.3 LDB: Largest compute 5796 load 0.024282 is 20.3% of average load 0.119864 LDB: Average compute 0.001360 is 1.1% of average load 0.119864 LDB: TIME 23627.3 LOAD: AVG 0.119864 MAX 0.166006 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 23627.3 LOAD: AVG 0.119864 MAX 0.166006 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: TIME 23627.3 LOAD: AVG 0.119864 MAX 0.166006 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23627.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23627.3 PRESSURE: 8989000 -57.3689 11.659 -36.9762 11.6585 -193.76 46.3627 -36.9765 46.363 -98.5033 GPRESSURE: 8989000 11.4637 -53.6577 -83.1121 13.239 -172.034 109.71 -55.419 -34.9887 -78.7184 PRESSAVG: 8989000 12.8573 28.1761 10.7592 28.1761 -3.34646 -40.7743 10.7592 -40.7742 -1.58519 GPRESSAVG: 8989000 13.0766 27.5384 10.5706 29.1726 -3.30058 -40.8067 10.8831 -40.9548 -1.96713 TIMING: 8989000 CPU: 23625.6, 0.00257778/step Wall: 23625.6, 0.00257778/step, 0.723926 hours remaining, 209.351562 MB of memory in use. ENERGY: 8989000 680.9498 1855.9481 1841.7110 121.7060 -212722.8748 18004.8065 0.0000 0.0000 34450.4746 -155767.2787 298.2404 -190217.7534 -155669.7844 298.7289 -116.5440 -79.7628 561561.2241 2.6419 2.6030 PRESSURE: 8990000 -40.7481 -122.884 -228.587 -122.885 -210.696 -7.69475 -228.586 -7.69493 9.04572 GPRESSURE: 8990000 -63.0042 -160.465 -235.551 -118.135 -133.856 54.1982 -192.59 -59.3528 41.1075 PRESSAVG: 8990000 18.2595 -19.9274 1.55345 -19.9273 -43.4701 -18.1237 1.55343 -18.1237 4.70053 GPRESSAVG: 8990000 17.8432 -19.5271 1.94545 -19.7527 -43.4712 -17.8745 1.03783 -17.874 4.85907 TIMING: 8990000 CPU: 23628.2, 0.00256728/step Wall: 23628.2, 0.00256728/step, 0.720266 hours remaining, 209.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8990000 616.3085 1964.7661 1861.0615 111.7092 -213243.9662 18077.1603 0.0000 0.0000 34515.5101 -156097.4505 298.8034 -190612.9606 -155994.4268 298.6658 -80.7995 -51.9176 561593.4846 -6.8367 -6.9230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8990000 WRITING COORDINATES TO RESTART FILE AT STEP 8990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8991000 20.1693 176.111 -37.904 176.112 -82.1007 21.1601 -37.9043 21.1591 -293.061 GPRESSURE: 8991000 41.1012 186.432 22.2634 211.445 -55.6082 35.5985 -125.682 13.3773 -240.924 PRESSAVG: 8991000 -8.16681 29.143 4.42101 29.1431 -25.3543 -15.3634 4.42101 -15.3634 17.0461 GPRESSAVG: 8991000 -7.84008 28.9083 4.50435 29.0396 -25.384 -15.7227 4.33226 -15.3531 16.9696 TIMING: 8991000 CPU: 23630.7, 0.00258037/step Wall: 23630.7, 0.00258037/step, 0.723222 hours remaining, 209.351562 MB of memory in use. ENERGY: 8991000 702.9083 1921.8179 1853.4253 99.6743 -212626.6456 18087.6442 0.0000 0.0000 34388.6753 -155572.5002 297.7054 -189961.1755 -155473.9591 299.3159 -118.3308 -85.1437 563409.8133 -5.4917 -5.4182 PRESSURE: 8992000 65.3805 97.929 68.4923 97.928 -101.391 70.7318 68.4933 70.731 8.91785 GPRESSURE: 8992000 132.873 129.145 90.1393 113.76 -115.936 129.085 -3.74488 57.95 52.4791 PRESSAVG: 8992000 -5.03965 8.73034 3.89909 8.73037 -11.6439 27.3622 3.8991 27.3622 21.0576 GPRESSAVG: 8992000 -5.19411 8.82616 3.32676 8.58922 -11.5409 27.9699 4.23451 27.0489 21.1377 TIMING: 8992000 CPU: 23633.3, 0.00256239/step Wall: 23633.3, 0.00256239/step, 0.71747 hours remaining, 209.351562 MB of memory in use. ENERGY: 8992000 662.4707 1916.7006 1826.6472 113.6414 -212811.0337 18117.7584 0.0000 0.0000 34444.3850 -155729.4305 298.1877 -190173.8154 -155634.7166 299.5453 -9.0308 23.1385 561063.0843 1.4580 1.4676 LDB: ============= START OF LOAD BALANCING ============== 23637.3 LDB: ============== END OF LOAD BALANCING =============== 23637.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23637.3 LDB: ============= START OF LOAD BALANCING ============== 23637.6 LDB: Largest compute 5796 load 0.024209 is 20.2% of average load 0.119806 LDB: Average compute 0.001358 is 1.1% of average load 0.119806 LDB: TIME 23637.6 LOAD: AVG 0.119806 MAX 0.162729 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.406 MB LDB: TIME 23637.6 LOAD: AVG 0.119806 MAX 0.162729 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: TIME 23637.6 LOAD: AVG 0.119806 MAX 0.162729 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: ============== END OF LOAD BALANCING =============== 23637.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23637.6 PRESSURE: 8993000 170.288 57.8547 -158.27 57.8558 -83.8488 -29.1809 -158.271 -29.1815 -182.563 GPRESSURE: 8993000 195.192 -7.00753 -168.655 58.808 -13.3724 -49.9622 -147.896 -94.4814 -173.436 PRESSAVG: 8993000 29.9891 -19.4903 -5.94909 -19.4902 -34.6137 0.245639 -5.94911 0.245673 -4.32843 GPRESSAVG: 8993000 30.1528 -19.6523 -5.85723 -19.4053 -34.6065 -0.792791 -5.34423 0.694193 -4.38293 TIMING: 8993000 CPU: 23635.9, 0.00257902/step Wall: 23635.9, 0.00257902/step, 0.72141 hours remaining, 210.066406 MB of memory in use. ENERGY: 8993000 633.9181 1870.5133 1837.3750 111.4236 -212872.3542 18006.9452 0.0000 0.0000 34478.7768 -155933.4022 298.4854 -190412.1791 -155840.4135 299.0999 -32.0412 2.7946 562356.2044 -2.9843 -2.9456 PRESSURE: 8994000 -17.0949 -2.86542 -115.381 -2.86605 156.4 -4.88994 -115.381 -4.89048 136.87 GPRESSURE: 8994000 -17.7124 -3.24405 -151.056 -28.7971 155.559 40.914 -48.214 -84.9374 226.905 PRESSAVG: 8994000 39.4925 2.18629 8.08166 2.18632 -10.3116 27.8187 8.08162 27.8187 -24.6431 GPRESSAVG: 8994000 39.6286 2.11068 8.00237 2.04957 -10.5809 28.4185 7.69013 27.5682 -24.5589 TIMING: 8994000 CPU: 23638.5, 0.00256587/step Wall: 23638.5, 0.00256587/step, 0.717018 hours remaining, 210.269531 MB of memory in use. ENERGY: 8994000 645.2336 1839.5952 1836.1807 106.2271 -213515.9105 18397.0553 0.0000 0.0000 34624.6770 -156066.9416 299.7485 -190691.6186 -155974.1260 298.6311 92.0585 121.5841 560275.8453 1.5126 1.4962 PRESSURE: 8995000 106.784 27.9594 -18.2508 27.9583 193.452 -26.59 -18.2514 -26.5903 158.034 GPRESSURE: 8995000 170.442 39.8367 -26.2095 39.6817 206.402 -71.9215 -54.4444 35.2403 179.779 PRESSAVG: 8995000 -4.67104 6.90106 6.25043 6.90109 12.4712 13.8667 6.25042 13.8668 -2.25562 GPRESSAVG: 8995000 -4.76796 7.09281 6.74357 7.284 12.6357 13.5721 6.02747 13.8349 -2.28062 TIMING: 8995000 CPU: 23641, 0.00259126/step Wall: 23641, 0.00259126/step, 0.723394 hours remaining, 210.269531 MB of memory in use. ENERGY: 8995000 616.6996 1844.4453 1838.6374 101.4877 -212853.4483 18319.9222 0.0000 0.0000 34527.2274 -155605.0288 298.9049 -190132.2562 -155513.3088 298.9362 152.7566 185.5407 562745.3640 1.8482 1.8624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8995000 WRITING COORDINATES TO RESTART FILE AT STEP 8995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8996000 -87.0567 -24.0363 35.5113 -24.0357 -349.39 -82.8377 35.511 -82.8374 -14.9772 GPRESSURE: 8996000 -24.8664 15.6445 -64.6886 19.8432 -321.9 -130.171 28.6448 -59.712 -12.7099 PRESSAVG: 8996000 20.341 6.01709 2.8117 6.01707 3.16439 -7.81034 2.81167 -7.81032 -6.89953 GPRESSAVG: 8996000 20.7365 6.00752 2.54217 5.71496 3.11971 -7.87668 2.84514 -7.52513 -6.73731 TIMING: 8996000 CPU: 23643.7, 0.00266812/step Wall: 23643.7, 0.00266812/step, 0.74411 hours remaining, 210.269531 MB of memory in use. ENERGY: 8996000 649.7127 1871.1590 1834.3177 102.4378 -212762.7665 18025.1938 0.0000 0.0000 34549.3496 -155730.5960 299.0964 -190279.9456 -155631.2311 298.8938 -150.4747 -119.8253 562641.3507 5.5353 5.7063 LDB: ============= START OF LOAD BALANCING ============== 23647.7 LDB: ============== END OF LOAD BALANCING =============== 23647.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23647.7 LDB: ============= START OF LOAD BALANCING ============== 23648 LDB: Largest compute 5796 load 0.023194 is 19.4% of average load 0.119787 LDB: Average compute 0.001354 is 1.1% of average load 0.119787 LDB: TIME 23648 LOAD: AVG 0.119787 MAX 0.164198 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 23648 LOAD: AVG 0.119787 MAX 0.164198 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 23648 LOAD: AVG 0.119787 MAX 0.164198 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23648 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23648 PRESSURE: 8997000 88.6757 38.4777 -49.0106 38.4782 106.746 -13.9602 -49.0107 -13.9619 99.6068 GPRESSURE: 8997000 129.964 72.5149 -111.894 63.2506 123.262 -82.7271 -65.3667 55.9434 145.367 PRESSAVG: 8997000 30.0848 17.9574 -7.89679 17.9573 -3.4821 2.35786 -7.89681 2.35788 -21.0953 GPRESSAVG: 8997000 29.9382 17.9332 -8.0098 18.2264 -3.20606 2.36365 -7.91815 2.2713 -21.0579 TIMING: 8997000 CPU: 23646.3, 0.00258/step Wall: 23646.3, 0.00258/step, 0.718815 hours remaining, 211.144531 MB of memory in use. ENERGY: 8997000 646.3306 1906.2869 1849.5047 104.6817 -213146.7302 18389.4810 0.0000 0.0000 34716.3308 -155534.1145 300.5419 -190250.4453 -155435.4244 299.2187 98.3428 132.8643 562986.8065 1.8358 1.8914 PRESSURE: 8998000 159.96 -82.5485 69.9638 -82.55 -54.8444 -35.1041 69.9643 -35.1054 -20.421 GPRESSURE: 8998000 158.679 -119.991 68.7694 -148.717 -55.7149 -20.7681 2.16903 -64.6956 78.6449 PRESSAVG: 8998000 20.6714 -15.8449 31.7805 -15.8449 12.159 11.6419 31.7805 11.6419 -15.5856 GPRESSAVG: 8998000 20.8543 -15.4782 31.742 -16.0681 12.1345 11.8299 32.1996 11.2818 -15.877 TIMING: 8998000 CPU: 23648.9, 0.00257028/step Wall: 23648.9, 0.00257028/step, 0.715393 hours remaining, 211.347656 MB of memory in use. ENERGY: 8998000 637.7048 1958.0219 1814.4073 112.7008 -213171.6969 18363.8447 0.0000 0.0000 34414.9827 -155870.0347 297.9331 -190285.0174 -155770.1757 300.3823 28.2315 60.5362 560679.6814 5.7483 5.7039 PRESSURE: 8999000 31.6502 31.6876 -28.0217 31.6883 87.7013 -31.085 -28.0223 -31.0846 311.953 GPRESSURE: 8999000 72.7469 26.2697 -57.0691 24.6261 123.698 2.12107 37.0613 34.9342 328.808 PRESSAVG: 8999000 -23.286 15.3086 19.0562 15.3086 -7.79403 -20.8695 19.0562 -20.8695 15.1322 GPRESSAVG: 8999000 -23.6134 15.179 19.1476 15.532 -7.83711 -20.957 18.6888 -21.1029 15.3683 TIMING: 8999000 CPU: 23651.4, 0.00256719/step Wall: 23651.4, 0.00256719/step, 0.71382 hours remaining, 211.347656 MB of memory in use. ENERGY: 8999000 623.5007 1871.5940 1841.2189 100.9448 -213206.3175 18496.4317 0.0000 0.0000 34513.7861 -155758.8414 298.7885 -190272.6274 -155665.4994 298.5403 143.7682 175.0844 562497.6173 -5.3159 -5.3607 PRESSURE: 9000000 -16.0645 6.37131 -72.0638 6.37134 -36.71 58.0579 -72.0645 58.059 -75.991 GPRESSURE: 9000000 -15.061 -37.7849 -119.573 -60.5242 -19.0083 61.5609 36.5582 108.245 17.58 PRESSAVG: 9000000 -18.7029 52.2665 -24.0058 52.2665 11.7444 -9.09353 -24.0058 -9.09351 -4.2828 GPRESSAVG: 9000000 -18.6203 52.3555 -24.2109 51.7652 11.6477 -9.05067 -23.7817 -8.78933 -4.53153 TIMING: 9000000 CPU: 23654, 0.00257151/step Wall: 23654, 0.00257151/step, 0.714309 hours remaining, 211.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000000 596.8003 1899.3884 1838.8248 121.4710 -212895.2021 18039.9743 0.0000 0.0000 34623.1730 -155775.5702 299.7355 -190398.7432 -155678.6082 299.8077 -42.9218 -5.4964 562768.0278 -3.7471 -3.8347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9000000 WRITING COORDINATES TO RESTART FILE AT STEP 9000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23658 LDB: ============== END OF LOAD BALANCING =============== 23658 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23658 LDB: ============= START OF LOAD BALANCING ============== 23658.3 LDB: Largest compute 5796 load 0.022586 is 18.9% of average load 0.119788 LDB: Average compute 0.001357 is 1.1% of average load 0.119788 LDB: TIME 23658.3 LOAD: AVG 0.119788 MAX 0.165564 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.273 MB LDB: TIME 23658.3 LOAD: AVG 0.119788 MAX 0.165564 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 23658.3 LOAD: AVG 0.119788 MAX 0.165564 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: ============== END OF LOAD BALANCING =============== 23658.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23658.3 PRESSURE: 9001000 -69.7119 114.003 64.7663 114.003 -224.76 100.553 64.7659 100.552 -184.06 GPRESSURE: 9001000 -93.7448 107.595 54.6028 158.184 -145.97 85.0783 -27.4709 72.495 -128.846 PRESSAVG: 9001000 -62.516 25.8392 -4.23797 25.8392 42.1038 13.9941 -4.23797 13.9941 21.5106 GPRESSAVG: 9001000 -62.7326 25.6026 -4.29078 26.4352 42.0561 13.813 -4.69561 13.5906 21.687 TIMING: 9001000 CPU: 23656.6, 0.00259948/step Wall: 23656.6, 0.00259948/step, 0.721355 hours remaining, 211.148438 MB of memory in use. ENERGY: 9001000 659.4768 1898.1838 1851.5245 110.8585 -212892.8296 18031.7825 0.0000 0.0000 34506.3005 -155834.7029 298.7237 -190341.0034 -155734.5351 298.8335 -159.5107 -122.8535 564259.3812 0.3661 0.3368 PRESSURE: 9002000 -101.256 74.0586 100.793 74.0587 46.0338 -98.3274 100.792 -98.3273 234.251 GPRESSURE: 9002000 -34.0056 28.6215 55.594 84.793 64.6501 -70.3846 121.928 -173.986 240.253 PRESSAVG: 9002000 1.90611 -3.6664 6.41557 -3.6664 13.8136 -9.78928 6.41555 -9.78927 -10.1384 GPRESSAVG: 9002000 1.93838 -3.32138 6.33803 -3.85886 13.7949 -9.77556 6.64771 -9.59422 -10.085 TIMING: 9002000 CPU: 23659.2, 0.00255623/step Wall: 23659.2, 0.00255623/step, 0.708643 hours remaining, 211.148438 MB of memory in use. ENERGY: 9002000 656.4937 1933.1717 1848.8048 109.5648 -212936.2334 18168.9841 0.0000 0.0000 34469.5263 -155749.6880 298.4053 -190219.2143 -155659.4117 299.0761 59.6764 90.2990 562489.5279 1.8604 1.8828 PRESSURE: 9003000 133.767 -16.3622 -58.8299 -16.3611 76.3896 17.901 -58.8299 17.9033 137.106 GPRESSURE: 9003000 163.06 -41.8678 -19.1382 -6.45632 79.2639 10.5212 -13.0667 -18.3393 203.149 PRESSAVG: 9003000 -5.85398 19.8501 -10.7356 19.85 3.56627 -14.6242 -10.7356 -14.6242 7.92421 GPRESSAVG: 9003000 -5.76737 19.786 -10.5186 19.7648 3.64122 -14.6982 -10.7022 -14.438 7.84218 TIMING: 9003000 CPU: 23661.7, 0.00256673/step Wall: 23661.7, 0.00256673/step, 0.710841 hours remaining, 211.148438 MB of memory in use. ENERGY: 9003000 608.7153 1913.3209 1868.9045 101.6058 -213121.0713 18210.8069 0.0000 0.0000 34614.3829 -155803.3351 299.6594 -190417.7180 -155712.4334 299.0809 115.7540 148.4909 561779.4433 1.8788 1.9053 PRESSURE: 9004000 70.9847 146.289 35.9388 146.289 74.3409 -189.455 35.9392 -189.456 136.606 GPRESSURE: 9004000 161.039 167.67 52.4685 164.831 142.784 -138.436 24.3718 -214.389 94.811 PRESSAVG: 9004000 -1.15075 8.3246 17.195 8.32458 -22.5121 4.34137 17.195 4.34138 30.5039 GPRESSAVG: 9004000 -1.00769 8.21521 17.2232 8.77293 -22.3569 4.0224 17.1304 4.30729 30.1442 TIMING: 9004000 CPU: 23664.3, 0.00255936/step Wall: 23664.3, 0.00255936/step, 0.708091 hours remaining, 211.148438 MB of memory in use. ENERGY: 9004000 636.1343 1934.3075 1866.0881 102.7945 -212867.4212 18279.2115 0.0000 0.0000 34489.5715 -155559.3138 298.5789 -190048.8853 -155462.7024 299.7880 93.9773 132.8781 562497.5948 2.2804 2.2599 LDB: ============= START OF LOAD BALANCING ============== 23668.3 LDB: ============== END OF LOAD BALANCING =============== 23668.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23668.3 LDB: ============= START OF LOAD BALANCING ============== 23668.6 LDB: Largest compute 5796 load 0.023564 is 19.7% of average load 0.119748 LDB: Average compute 0.001353 is 1.1% of average load 0.119748 LDB: TIME 23668.6 LOAD: AVG 0.119748 MAX 0.162416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 23668.6 LOAD: AVG 0.119748 MAX 0.162416 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: TIME 23668.6 LOAD: AVG 0.119748 MAX 0.162416 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: ============== END OF LOAD BALANCING =============== 23668.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23668.6 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9005000 WRITING COORDINATES TO RESTART FILE AT STEP 9005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9005000 -159.438 78.1904 -4.31286 78.1899 93.7875 -117.783 -4.31313 -117.782 -121.858 GPRESSURE: 9005000 -136.843 124.195 -147.437 15.7068 130.894 -167.927 47.1612 -42.9742 -90.1184 PRESSAVG: 9005000 -46.5673 -5.39551 -32.7308 -5.39551 49.0227 -15.4868 -32.7308 -15.4868 -14.7917 GPRESSAVG: 9005000 -46.7389 -5.59023 -32.8351 -5.28726 49.0062 -14.6282 -32.9051 -15.9184 -14.7 TIMING: 9005000 CPU: 23666.9, 0.00259028/step Wall: 23666.9, 0.00259028/step, 0.715926 hours remaining, 210.945312 MB of memory in use. ENERGY: 9005000 657.8267 1831.5383 1828.8851 114.5205 -212390.1026 17899.9083 0.0000 0.0000 34243.6141 -155813.8096 296.4496 -190057.4237 -155723.4219 299.1586 -62.5030 -32.0225 563628.0669 -4.1121 -4.1442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9005000 PRESSURE: 9006000 11.8862 -6.6181 -67.2021 -6.61719 12.1871 116.161 -67.2015 116.162 -154.476 GPRESSURE: 9006000 23.3478 26.7752 -132.389 -38.7934 83.5654 120.091 -77.6271 11.5558 -143.224 PRESSAVG: 9006000 -23.2676 3.90493 -13.4678 3.9049 18.4624 -2.65471 -13.4678 -2.65466 13.172 GPRESSAVG: 9006000 -22.6053 4.2568 -13.7875 3.67621 18.0589 -3.08533 -13.495 -2.1692 13.0319 TIMING: 9006000 CPU: 23669.5, 0.00257318/step Wall: 23669.5, 0.00257318/step, 0.710483 hours remaining, 211.015625 MB of memory in use. ENERGY: 9006000 632.0695 1862.5682 1873.7769 116.3432 -213231.3054 18125.0565 0.0000 0.0000 34414.4644 -156207.0266 297.9287 -190621.4910 -156111.1636 298.6528 -43.4675 -12.1036 561841.2228 2.7889 2.8285 PRESSURE: 9007000 123.209 152.806 128.422 152.805 -38.6364 138.468 128.422 138.468 88.0151 GPRESSURE: 9007000 94.5127 111.303 162.233 236.06 39.6221 232.963 63.343 196.452 133.062 PRESSAVG: 9007000 29.6233 18.1422 -0.722897 18.1422 -6.37055 -10.4671 -0.7229 -10.4671 -21.6235 GPRESSAVG: 9007000 29.2622 17.9956 -0.763789 18.1219 -6.14895 -10.154 -0.449199 -10.4837 -21.7271 TIMING: 9007000 CPU: 23672, 0.00256488/step Wall: 23672, 0.00256488/step, 0.707478 hours remaining, 211.015625 MB of memory in use. ENERGY: 9007000 644.8529 1854.5709 1855.3686 106.6677 -213009.4609 18142.4092 0.0000 0.0000 34296.3494 -156109.2421 296.9061 -190405.5915 -156018.9162 297.9159 57.5291 89.0657 561077.7912 0.5431 0.4620 PRESSURE: 9008000 -20.2601 -123.164 -26.6103 -123.164 64.2923 -237.486 -26.6102 -237.485 -259.892 GPRESSURE: 9008000 -0.680627 -94.9723 63.7226 -144.537 96.4516 -265.59 -80.6631 -220.163 -217.388 PRESSAVG: 9008000 -8.08959 -13.7669 -27.0759 -13.7669 -3.27664 -14.5291 -27.0759 -14.5291 5.32744 GPRESSAVG: 9008000 -7.81352 -13.4757 -26.9241 -14.0403 -3.22889 -14.7631 -27.6618 -14.3354 5.15211 TIMING: 9008000 CPU: 23674.6, 0.00256043/step Wall: 23674.6, 0.00256043/step, 0.70554 hours remaining, 211.015625 MB of memory in use. ENERGY: 9008000 653.9833 1834.0436 1858.8001 108.0306 -213024.3035 18107.3769 0.0000 0.0000 34672.8466 -155789.2224 300.1655 -190462.0690 -155698.3517 298.6870 -71.9533 -40.5389 562644.1947 -2.0129 -1.9634 LDB: ============= START OF LOAD BALANCING ============== 23678.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23678.6 LDB: =============== DONE WITH MIGRATION ================ 23678.6 LDB: ============= START OF LOAD BALANCING ============== 23678.9 LDB: Largest compute 5796 load 0.022961 is 19.2% of average load 0.119809 LDB: Average compute 0.001358 is 1.1% of average load 0.119809 LDB: TIME 23678.9 LOAD: AVG 0.119809 MAX 0.16422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.637 MB LDB: TIME 23678.9 LOAD: AVG 0.119809 MAX 0.16422 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: TIME 23678.9 LOAD: AVG 0.119809 MAX 0.16422 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23678.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23678.9 PRESSURE: 9009000 165.881 109.434 32.5795 109.433 -23.4677 298.309 32.58 298.309 -114.13 GPRESSURE: 9009000 217.241 54.6628 159.832 159.111 -9.54575 253.388 9.16422 282.222 -80.1801 PRESSAVG: 9009000 54.1033 -18.2455 -20.6587 -18.2455 15.244 8.49091 -20.6587 8.49084 -71.2413 GPRESSAVG: 9009000 53.9558 -18.7966 -20.5112 -18.2937 15.0328 8.47951 -20.4678 8.51081 -70.9863 TIMING: 9009000 CPU: 23677.1, 0.00256897/step Wall: 23677.1, 0.00256897/step, 0.707181 hours remaining, 210.031250 MB of memory in use. ENERGY: 9009000 642.4879 1872.4356 1831.8113 103.4762 -212880.0422 18231.1190 0.0000 0.0000 34465.5733 -155733.1391 298.3711 -190198.7124 -155641.6459 299.0702 9.4277 42.5051 562416.4674 -0.6314 -0.6659 PRESSURE: 9010000 38.6467 -66.9876 142.119 -66.9875 388.972 -182.876 142.119 -182.876 157.449 GPRESSURE: 9010000 105.361 -129.313 196.592 -85.3264 393.328 -182.483 109.412 -192.206 186.244 PRESSAVG: 9010000 24.9667 -18.6455 2.59816 -18.6455 2.92207 45.7993 2.59819 45.7994 1.24895 GPRESSAVG: 9010000 24.9231 -18.167 2.41959 -18.617 3.26092 45.4834 2.62359 46.0313 1.02593 TIMING: 9010000 CPU: 23679.7, 0.00256468/step Wall: 23679.7, 0.00256468/step, 0.705286 hours remaining, 210.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9010000 641.5812 1886.5554 1817.8105 112.2140 -213324.6130 18503.1114 0.0000 0.0000 34632.2381 -155731.1024 299.8139 -190363.3405 -155643.2671 299.5918 195.0227 228.3109 561950.1817 9.7126 9.7367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9010000 WRITING COORDINATES TO RESTART FILE AT STEP 9010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9011000 112.176 -71.5946 -199.723 -71.5947 44.0929 -6.85881 -199.724 -6.86042 -197.497 GPRESSURE: 9011000 90.6114 6.84639 -289.349 -62.7365 120.6 -78.3937 -166.563 -28.6473 -146.226 PRESSAVG: 9011000 2.32405 -1.93011 -10.5724 -1.93007 15.3351 1.24328 -10.5724 1.24326 3.94623 GPRESSAVG: 9011000 2.3543 -2.03503 -10.75 -1.83973 15.1304 1.69786 -10.2778 1.31357 4.08649 TIMING: 9011000 CPU: 23682.6, 0.00290106/step Wall: 23682.6, 0.00290106/step, 0.796986 hours remaining, 210.031250 MB of memory in use. ENERGY: 9011000 628.5017 1838.1488 1853.7472 112.8205 -213092.3116 18152.3570 0.0000 0.0000 34534.9087 -155971.8276 298.9714 -190506.7363 -155876.5185 298.9948 -13.7429 21.6618 561833.1575 7.2018 7.1904 PRESSURE: 9012000 -26.1798 -86.9256 -106.26 -86.9248 -49.3054 -35.4259 -106.259 -35.4253 295.433 GPRESSURE: 9012000 13.8011 -113.282 -162.912 -88.2469 -32.9421 43.6551 -82.9032 -63.3689 335.265 PRESSAVG: 9012000 32.0098 26.7481 -11.19 26.7481 -21.2027 -24.1779 -11.19 -24.1779 -17.2977 GPRESSAVG: 9012000 32.2336 26.5575 -10.7745 26.8631 -21.3289 -23.7387 -11.386 -24.535 -17.3761 TIMING: 9012000 CPU: 23685.2, 0.00256017/step Wall: 23685.2, 0.00256017/step, 0.702624 hours remaining, 210.031250 MB of memory in use. ENERGY: 9012000 654.7656 1856.8816 1819.4953 102.2904 -213101.2820 18399.7131 0.0000 0.0000 34542.7436 -155725.3923 299.0392 -190268.1360 -155636.2524 299.0680 73.3159 105.3746 560295.6385 -2.1636 -2.1571 LDB: ============= START OF LOAD BALANCING ============== 23689.2 LDB: ============== END OF LOAD BALANCING =============== 23689.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23689.2 LDB: ============= START OF LOAD BALANCING ============== 23689.5 LDB: Largest compute 5796 load 0.023325 is 19.5% of average load 0.119858 LDB: Average compute 0.001356 is 1.1% of average load 0.119858 LDB: TIME 23689.5 LOAD: AVG 0.119858 MAX 0.167422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 23689.5 LOAD: AVG 0.119858 MAX 0.167422 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: TIME 23689.5 LOAD: AVG 0.119858 MAX 0.167422 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23689.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23689.5 PRESSURE: 9013000 96.6173 40.0368 -47.0116 40.0369 -84.7524 17.9772 -47.0112 17.978 58.0146 GPRESSURE: 9013000 144.262 -2.83164 8.30969 114.81 -69.9915 -14.7267 -56.3313 40.2679 96.0391 PRESSAVG: 9013000 18.1207 -9.65533 -7.18537 -9.65531 15.1796 -36.924 -7.1854 -36.924 -16.9882 GPRESSAVG: 9013000 17.8096 -9.20321 -7.25504 -9.98444 15.4535 -37.7114 -7.0847 -36.5769 -17.0576 TIMING: 9013000 CPU: 23687.7, 0.0025755/step Wall: 23687.7, 0.0025755/step, 0.706117 hours remaining, 211.347656 MB of memory in use. ENERGY: 9013000 641.1398 1841.5432 1844.8758 102.1477 -213042.4895 18283.6853 0.0000 0.0000 34589.2471 -155739.8506 299.4418 -190329.0977 -155647.7853 299.3130 23.2931 56.7697 562404.8381 5.4374 5.4018 PRESSURE: 9014000 -100.248 -8.61865 -181.384 -8.6192 -318.416 155.565 -181.384 155.563 -96.6688 GPRESSURE: 9014000 -137.272 21.0563 -228.304 8.31677 -236.187 191.115 -179.531 196.572 -48.3509 PRESSAVG: 9014000 -17.5892 23.2647 -2.29519 23.2647 31.4047 6.73596 -2.29525 6.73596 -13.1933 GPRESSAVG: 9014000 -17.373 22.7537 -2.05463 23.6568 31.3956 6.43005 -2.51629 6.86239 -13.5323 TIMING: 9014000 CPU: 23690.3, 0.0025715/step Wall: 23690.3, 0.0025715/step, 0.704304 hours remaining, 211.347656 MB of memory in use. ENERGY: 9014000 656.3358 1942.4856 1836.8189 106.5742 -212516.5333 17795.5049 0.0000 0.0000 34538.7457 -155640.0682 299.0046 -190178.8138 -155548.7811 299.2613 -171.7777 -140.6034 561816.7025 0.2074 0.1634 PRESSURE: 9015000 78.7357 -24.3534 57.6305 -24.3533 -94.4647 -8.96317 57.631 -8.96293 123.044 GPRESSURE: 9015000 46.8974 6.94255 75.1577 -20.9196 15.2339 72.689 102.293 -47.4584 152.449 PRESSAVG: 9015000 10.5019 16.7429 15.3942 16.7428 43.3174 24.4781 15.3942 24.4782 -35.3645 GPRESSAVG: 9015000 10.3854 16.8428 14.9569 16.5468 43.3677 25.0386 15.9002 24.6024 -35.1717 TIMING: 9015000 CPU: 23692.9, 0.00257183/step Wall: 23692.9, 0.00257183/step, 0.703681 hours remaining, 211.347656 MB of memory in use. ENERGY: 9015000 625.2464 1950.4214 1805.9660 101.4803 -212902.2214 18139.6054 0.0000 0.0000 34564.1189 -155715.3831 299.2242 -190279.5020 -155621.4293 299.2485 35.7718 71.5269 562401.3601 6.1516 6.1938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9015000 WRITING COORDINATES TO RESTART FILE AT STEP 9015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9016000 131.317 57.131 64.5991 57.1316 -61.961 -24.6929 64.5999 -24.6912 -182.733 GPRESSURE: 9016000 163.436 118.424 87.6902 -37.9688 -62.1317 -29.6927 2.78313 -55.8443 -123.759 PRESSAVG: 9016000 -30.2635 -12.7396 -15.3255 -12.7396 23.7233 -27.2453 -15.3255 -27.2453 9.29057 GPRESSAVG: 9016000 -30.2399 -12.7482 -15.1699 -12.8068 23.7159 -27.4005 -15.4434 -27.5667 9.2026 TIMING: 9016000 CPU: 23695.5, 0.00258086/step Wall: 23695.5, 0.00258086/step, 0.705436 hours remaining, 211.347656 MB of memory in use. ENERGY: 9016000 645.0648 1905.3384 1836.3669 104.5315 -213130.9504 18056.1488 0.0000 0.0000 34562.8175 -156020.6824 299.2130 -190583.5000 -155930.7613 299.0138 -37.7925 -7.4849 561532.8118 0.9168 0.8929 LDB: ============= START OF LOAD BALANCING ============== 23699.5 LDB: ============== END OF LOAD BALANCING =============== 23699.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23699.5 LDB: ============= START OF LOAD BALANCING ============== 23699.8 LDB: Largest compute 5796 load 0.022317 is 18.6% of average load 0.119814 LDB: Average compute 0.001356 is 1.1% of average load 0.119814 LDB: TIME 23699.8 LOAD: AVG 0.119814 MAX 0.170155 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.793 MB LDB: TIME 23699.8 LOAD: AVG 0.119814 MAX 0.170155 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: TIME 23699.8 LOAD: AVG 0.119814 MAX 0.170155 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23699.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23699.8 PRESSURE: 9017000 181.142 32.3558 8.76626 32.3539 212.289 25.3252 8.7652 25.3242 18.031 GPRESSURE: 9017000 253.474 103.768 41.5133 25.9398 204.21 69.7642 -3.50233 -15.743 64.6015 PRESSAVG: 9017000 -16.3248 33.2013 16.4701 33.2013 29.995 -4.44315 16.4702 -4.44318 -11.0413 GPRESSAVG: 9017000 -16.3357 33.3083 16.3434 32.8681 30.063 -4.29613 16.7503 -4.51167 -11.2028 TIMING: 9017000 CPU: 23698, 0.00257677/step Wall: 23698, 0.00257677/step, 0.703601 hours remaining, 209.863281 MB of memory in use. ENERGY: 9017000 628.7881 1885.2861 1816.8459 115.0858 -212912.7223 18152.6831 0.0000 0.0000 34821.7010 -155492.3322 301.4541 -190314.0333 -155391.5228 298.5234 137.1541 174.0953 559405.1034 0.8763 0.8415 PRESSURE: 9018000 -204.61 -113.879 75.777 -113.88 -64.7307 -49.6574 75.777 -49.6577 127.276 GPRESSURE: 9018000 -189.677 -131.554 25.7711 -48.3131 -7.4523 -84.6141 34.5445 -5.78088 160.964 PRESSAVG: 9018000 -20.7341 38.1608 22.647 38.1608 -33.2977 7.14332 22.6469 7.14327 43.4964 GPRESSAVG: 9018000 -20.8979 38.1299 23.0014 38.4499 -33.4301 7.02813 22.424 7.54463 43.6112 TIMING: 9018000 CPU: 23700.6, 0.00256035/step Wall: 23700.6, 0.00256035/step, 0.698405 hours remaining, 209.863281 MB of memory in use. ENERGY: 9018000 672.0792 1877.7181 1844.7115 117.6690 -213144.0934 18237.8429 0.0000 0.0000 34581.1668 -155812.9060 299.3718 -190394.0728 -155716.6982 299.4958 -47.3547 -12.0550 561939.6358 -3.5118 -3.5723 PRESSURE: 9019000 -221.772 23.6041 153.269 23.6048 -19.2025 9.39441 153.268 9.39419 12.0396 GPRESSURE: 9019000 -158.868 -21.9525 146.735 35.5373 -19.1884 25.2092 185.857 -4.74441 52.6746 PRESSAVG: 9019000 16.189 20.1893 -1.48622 20.1893 -24.9787 11.3275 -1.48625 11.3274 13.6255 GPRESSAVG: 9019000 15.9923 20.3386 -1.33428 19.6188 -24.7763 11.3159 -1.64008 10.9502 13.5942 TIMING: 9019000 CPU: 23703.2, 0.0025617/step Wall: 23703.2, 0.0025617/step, 0.698064 hours remaining, 209.863281 MB of memory in use. ENERGY: 9019000 632.4750 1909.1890 1834.6535 107.1170 -212628.3902 17937.7163 0.0000 0.0000 34803.7419 -155403.4975 301.2987 -190207.2394 -155306.9056 299.7037 -76.3118 -41.7940 562475.3626 1.6119 1.6034 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9020000 WRITING COORDINATES TO RESTART FILE AT STEP 9020000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9020000 -37.2496 -87.8409 -55.0837 -87.8397 60.3591 -4.55996 -55.0844 -4.55951 -91.3856 GPRESSURE: 9020000 -9.4006 -57.2654 -41.0452 -30.4435 114.669 -38.6382 -22.9704 37.2304 -59.8749 PRESSAVG: 9020000 -9.24178 1.03771 9.38645 1.03767 -2.9456 -11.2082 9.38641 -11.2081 12.3725 GPRESSAVG: 9020000 -8.94652 1.23762 9.12229 1.0284 -2.93808 -11.107 9.67673 -11.0569 12.0563 TIMING: 9020000 CPU: 23705.7, 0.00257868/step Wall: 23705.7, 0.00257868/step, 0.701975 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9020000 635.9811 1883.5896 1819.5734 116.1142 -212563.3726 18182.3480 0.0000 0.0000 34670.2833 -155255.4831 300.1433 -189925.7665 -155151.9962 300.2426 -22.7587 15.1313 563786.8174 0.0617 0.0572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9020000 WRITING VELOCITIES TO RESTART FILE AT STEP 9020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23709.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23709.8 LDB: =============== DONE WITH MIGRATION ================ 23709.8 LDB: ============= START OF LOAD BALANCING ============== 23710 LDB: Largest compute 5830 load 0.021394 is 17.9% of average load 0.119770 LDB: Average compute 0.001356 is 1.1% of average load 0.119770 LDB: TIME 23710 LOAD: AVG 0.11977 MAX 0.166629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.406 MB LDB: TIME 23710 LOAD: AVG 0.11977 MAX 0.166629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: TIME 23710 LOAD: AVG 0.11977 MAX 0.166629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: ============== END OF LOAD BALANCING =============== 23710 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23710 PRESSURE: 9021000 -212.761 35.1639 -134.856 35.1631 268.027 -134.164 -134.857 -134.164 -17.903 GPRESSURE: 9021000 -138.512 24.4462 -108.374 101.989 280.47 -53.6546 -123.363 -135.255 -16.891 PRESSAVG: 9021000 -8.68772 -10.9209 -4.50846 -10.9209 -12.1175 47.2825 -4.50845 47.2825 13.0173 GPRESSAVG: 9021000 -8.63343 -10.8289 -4.50143 -11.4179 -12.1924 47.3071 -4.78274 46.9307 13.0083 TIMING: 9021000 CPU: 23708.3, 0.00258285/step Wall: 23708.3, 0.00258285/step, 0.702391 hours remaining, 210.636719 MB of memory in use. ENERGY: 9021000 610.8079 1938.9697 1820.6837 110.9739 -212683.7884 18194.9774 0.0000 0.0000 34522.8187 -155484.5572 298.8667 -190007.3758 -155388.6518 300.5737 12.4542 41.6889 563132.8857 -2.5960 -2.6058 PRESSURE: 9022000 107.02 -3.52547 47.6713 -3.52417 -50.5615 -113.402 47.6714 -113.4 -216.852 GPRESSURE: 9022000 135.712 -27.9359 113.465 -17.1579 -10.2701 -155.461 65.9649 -106.617 -187.172 PRESSAVG: 9022000 -4.11299 -30.2638 13.3688 -30.2638 44.2248 -14.8713 13.3687 -14.8713 -39.1948 GPRESSAVG: 9022000 -4.41895 -30.3746 13.762 -29.9466 44.052 -15.284 13.0898 -14.6453 -38.8868 TIMING: 9022000 CPU: 23710.9, 0.00255805/step Wall: 23710.9, 0.00255805/step, 0.694937 hours remaining, 210.636719 MB of memory in use. ENERGY: 9022000 639.0876 1880.3662 1856.7791 114.8373 -212755.0726 18220.3829 0.0000 0.0000 34491.1998 -155552.4196 298.5930 -190043.6195 -155450.8271 299.5963 -53.4643 -20.5766 562970.3582 0.3057 0.2487 PRESSURE: 9023000 71.1381 -72.0311 54.9626 -72.0318 -67.6018 -195.906 54.9636 -195.905 -280.522 GPRESSURE: 9023000 43.5871 -92.7208 109.382 -87.4967 -3.51752 -170.262 61.2371 -234.428 -227.849 PRESSAVG: 9023000 30.7644 -13.3325 10.3688 -13.3325 -13.8949 -10.2205 10.3688 -10.2205 3.72415 GPRESSAVG: 9023000 31.0054 -13.1948 10.2487 -12.8157 -13.9453 -9.64381 10.69 -10.2349 3.38467 TIMING: 9023000 CPU: 23713.4, 0.00255135/step Wall: 23713.4, 0.00255135/step, 0.692409 hours remaining, 210.636719 MB of memory in use. ENERGY: 9023000 616.7984 1885.0945 1822.4318 104.6233 -212617.9851 17940.8420 0.0000 0.0000 34635.0734 -155613.1217 299.8385 -190248.1951 -155518.0513 299.3802 -92.3286 -62.5930 562415.0456 6.8645 6.8149 PRESSURE: 9024000 -254.361 25.254 89.3467 25.2544 80.6941 7.20451 89.3456 7.20375 4.94056 GPRESSURE: 9024000 -151.455 -83.4794 135.627 121.982 87.9811 37.6076 34.6377 50.9295 -17.5478 PRESSAVG: 9024000 -14.271 8.65641 -7.66516 8.6564 -19.8979 -2.18479 -7.66515 -2.18476 28.3783 GPRESSAVG: 9024000 -14.491 8.65762 -7.76587 8.37753 -19.8251 -2.10969 -7.96086 -2.53742 28.2833 TIMING: 9024000 CPU: 23716, 0.00257897/step Wall: 23716, 0.00257897/step, 0.699188 hours remaining, 210.636719 MB of memory in use. ENERGY: 9024000 631.5633 1887.7440 1870.2909 117.4829 -213075.2477 18178.9162 0.0000 0.0000 34654.5576 -155734.6928 300.0072 -190389.2504 -155629.3423 298.8408 -56.2421 -27.0071 563834.9787 -1.9302 -2.0109 LDB: ============= START OF LOAD BALANCING ============== 23720 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23720 LDB: =============== DONE WITH MIGRATION ================ 23720 LDB: ============= START OF LOAD BALANCING ============== 23720.3 LDB: Largest compute 5796 load 0.021290 is 17.8% of average load 0.119810 LDB: Average compute 0.001360 is 1.1% of average load 0.119810 LDB: TIME 23720.3 LOAD: AVG 0.11981 MAX 0.164251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 23720.3 LOAD: AVG 0.11981 MAX 0.164251 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.199 MB LDB: TIME 23720.3 LOAD: AVG 0.11981 MAX 0.164251 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.199 MB LDB: ============== END OF LOAD BALANCING =============== 23720.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23720.3 PRESSURE: 9025000 152.658 1.58662 10.0938 1.58701 -34.8751 -185.033 10.0942 -185.031 -40.0511 GPRESSURE: 9025000 130.351 58.8082 55.9988 -101.16 16.757 -179.93 -30.525 -182.368 37.873 PRESSAVG: 9025000 7.13697 14.4799 -22.046 14.4799 -2.9962 -28.5125 -22.046 -28.5125 -0.0826259 GPRESSAVG: 9025000 6.8255 14.2916 -22.0634 15.3284 -3.05645 -28.3033 -22.0461 -28.4876 0.280336 TIMING: 9025000 CPU: 23718.6, 0.00256789/step Wall: 23718.6, 0.00256789/step, 0.695469 hours remaining, 210.804688 MB of memory in use. ENERGY: 9025000 643.6451 1863.4152 1857.0146 115.4053 -213294.2947 18333.7455 0.0000 0.0000 34704.7588 -155776.3103 300.4418 -190481.0691 -155686.8058 299.5945 25.9108 61.6602 561114.3224 1.3527 1.3498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9025000 WRITING COORDINATES TO RESTART FILE AT STEP 9025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9026000 -188.898 -71.7871 -10.0265 -71.7877 -16.705 117.463 -10.0271 117.461 142.423 GPRESSURE: 9026000 -166.214 -147.818 21.8023 -82.9934 11.9401 8.5711 -29.0619 165.631 186.045 PRESSAVG: 9026000 15.0133 -13.1905 -12.9015 -13.1905 -4.56019 -33.5467 -12.9015 -33.5467 15.7744 GPRESSAVG: 9026000 15.0558 -13.3036 -12.9776 -13.7371 -4.59423 -33.8379 -12.7555 -33.1599 15.6599 TIMING: 9026000 CPU: 23722.7, 0.00412009/step Wall: 23722.7, 0.00412009/step, 1.11471 hours remaining, 210.980469 MB of memory in use. ENERGY: 9026000 646.9082 1894.5445 1841.7095 102.7881 -212880.3804 18101.3586 0.0000 0.0000 34639.7581 -155653.3133 299.8790 -190293.0715 -155569.4100 299.5439 -21.0598 10.5906 561241.8106 8.7425 8.7072 PRESSURE: 9027000 -127.846 221.723 114.584 221.723 108.928 -3.9696 114.584 -3.96847 99.2649 GPRESSURE: 9027000 -105.624 261.569 9.67273 267.866 167.6 88.0482 42.9957 4.14789 116.922 PRESSAVG: 9027000 -24.7744 20.6237 8.28041 20.6237 23.1104 -31.9432 8.28039 -31.9432 -3.35427 GPRESSAVG: 9027000 -24.6806 20.8661 8.39341 20.3638 23.2608 -31.8323 8.55637 -32.4311 -3.6073 TIMING: 9027000 CPU: 23725.3, 0.00255934/step Wall: 23725.3, 0.00255934/step, 0.691731 hours remaining, 210.980469 MB of memory in use. ENERGY: 9027000 640.0365 1886.7689 1849.6725 108.5870 -212681.4406 18306.3553 0.0000 0.0000 34541.2095 -155348.8109 299.0259 -189890.0204 -155258.8591 300.1293 26.7823 59.6326 563601.5972 -1.6728 -1.6757 PRESSURE: 9028000 83.7491 73.1317 -116.515 73.1312 -18.4179 25.5894 -116.515 25.5876 197.189 GPRESSURE: 9028000 77.903 -48.586 -180.328 145.363 117.419 5.50061 -173.946 -10.4053 174.987 PRESSAVG: 9028000 -8.6015 -21.131 -7.42785 -21.131 17.6634 -11.5856 -7.42785 -11.5856 14.8919 GPRESSAVG: 9028000 -8.54882 -21.0735 -7.44205 -21.0855 17.3906 -11.6838 -7.70385 -11.4736 15.1442 TIMING: 9028000 CPU: 23727.8, 0.00255884/step Wall: 23727.8, 0.00255884/step, 0.690886 hours remaining, 210.980469 MB of memory in use. ENERGY: 9028000 652.7389 1878.5717 1807.9814 102.9009 -213159.9354 18451.8816 0.0000 0.0000 34715.1842 -155550.6767 300.5320 -190265.8610 -155453.2236 299.9027 87.5067 123.4363 562846.9766 7.9846 7.9953 LDB: ============= START OF LOAD BALANCING ============== 23731.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23731.8 LDB: =============== DONE WITH MIGRATION ================ 23731.8 LDB: ============= START OF LOAD BALANCING ============== 23732.1 LDB: Largest compute 5796 load 0.022538 is 18.8% of average load 0.119862 LDB: Average compute 0.001362 is 1.1% of average load 0.119862 LDB: TIME 23732.1 LOAD: AVG 0.119862 MAX 0.163246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.188 MB LDB: TIME 23732.1 LOAD: AVG 0.119862 MAX 0.163246 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: TIME 23732.1 LOAD: AVG 0.119862 MAX 0.163246 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: ============== END OF LOAD BALANCING =============== 23732.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23732.1 PRESSURE: 9029000 284.302 -23.7735 132.117 -23.7739 -14.7169 47.851 132.118 47.8506 -159.861 GPRESSURE: 9029000 302.814 -37.9645 80.9292 45.6908 18.6342 50.1669 227.519 112.929 -98.166 PRESSAVG: 9029000 22.72 16.275 -6.01354 16.275 -2.28055 -15.7349 -6.01355 -15.7349 -19.5425 GPRESSAVG: 9029000 22.7137 16.5665 -6.30495 16.0651 -2.22258 -15.6601 -5.93327 -15.8934 -19.6073 TIMING: 9029000 CPU: 23730.4, 0.00257405/step Wall: 23730.4, 0.00257405/step, 0.694277 hours remaining, 211.089844 MB of memory in use. ENERGY: 9029000 634.4642 1914.2125 1842.0578 106.9954 -213057.4109 18347.8345 0.0000 0.0000 34847.3971 -155364.4494 301.6766 -190211.8465 -155259.2688 299.3925 36.5748 74.4274 563700.4383 0.2990 0.2946 PRESSURE: 9030000 146.255 25.2402 -1.67024 25.2396 -125.837 73.9896 -1.67038 73.9889 -255.738 GPRESSURE: 9030000 129.659 -5.09895 -25.8646 43.5276 -48.4115 76.7341 9.60285 -0.211355 -227.591 PRESSAVG: 9030000 29.5493 -12.8456 18.3146 -12.8456 -6.34468 7.72264 18.3146 7.72266 -26.6745 GPRESSAVG: 9030000 29.4816 -13.4171 18.5941 -12.3019 -6.32247 8.09738 18.0567 7.90163 -27.0236 TIMING: 9030000 CPU: 23733, 0.00256791/step Wall: 23733, 0.00256791/step, 0.691908 hours remaining, 211.089844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9030000 613.4565 1894.6072 1859.1593 98.7391 -212476.3512 17896.1979 0.0000 0.0000 34373.2862 -155740.9049 297.5722 -190114.1911 -155645.6587 299.2681 -78.4400 -48.7810 561754.4041 -1.1566 -1.2882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9030000 WRITING COORDINATES TO RESTART FILE AT STEP 9030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9031000 70.3724 -6.26531 -25.5639 -6.26454 -177.977 -6.2769 -25.5635 -6.27651 137.648 GPRESSURE: 9031000 127.314 -17.2958 -33.5182 81.6205 -166.506 80.8472 -99.5405 -111.771 165.879 PRESSAVG: 9031000 10.9447 2.08245 3.47637 2.08244 -33.2423 -14.4478 3.47638 -14.4477 20.6989 GPRESSAVG: 9031000 10.7206 2.27578 3.75411 2.03881 -33.2755 -14.6273 3.37035 -14.4694 20.7716 TIMING: 9031000 CPU: 23735.5, 0.00258143/step Wall: 23735.5, 0.00258143/step, 0.694835 hours remaining, 211.089844 MB of memory in use. ENERGY: 9031000 641.4219 1908.8553 1825.9702 96.3074 -213017.9892 18145.2957 0.0000 0.0000 34605.5564 -155794.5822 299.5830 -190400.1386 -155692.9811 299.2237 10.0146 42.2286 562307.4036 -0.5329 -0.5944 PRESSURE: 9032000 -149.387 -282.152 -81.4867 -282.152 -132.048 -26.0682 -81.4875 -26.0687 -241.253 GPRESSURE: 9032000 -38.4805 -249.465 -71.2794 -212.57 -91.63 -47.9658 -28.0916 53.3379 -281.605 PRESSAVG: 9032000 27.6298 -9.00881 13.2974 -9.00883 -17.4378 -9.38234 13.2974 -9.38232 -11.5297 GPRESSAVG: 9032000 27.5583 -8.62524 13.0025 -9.29863 -17.5876 -9.41915 13.2953 -8.94625 -11.5418 TIMING: 9032000 CPU: 23738.1, 0.00256732/step Wall: 23738.1, 0.00256732/step, 0.690323 hours remaining, 211.089844 MB of memory in use. ENERGY: 9032000 637.4994 1915.2783 1840.1118 96.9892 -212750.6127 18020.4353 0.0000 0.0000 34579.2303 -155661.0684 299.3551 -190240.2988 -155563.1473 298.8812 -174.2294 -137.2386 563688.8659 -0.4459 -0.5237 LDB: ============= START OF LOAD BALANCING ============== 23742.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23742.1 LDB: =============== DONE WITH MIGRATION ================ 23742.1 LDB: ============= START OF LOAD BALANCING ============== 23742.4 LDB: Largest compute 5830 load 0.022588 is 18.9% of average load 0.119824 LDB: Average compute 0.001366 is 1.1% of average load 0.119824 LDB: TIME 23742.4 LOAD: AVG 0.119824 MAX 0.164541 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 23742.4 LOAD: AVG 0.119824 MAX 0.164541 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 23742.4 LOAD: AVG 0.119824 MAX 0.164541 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23742.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23742.4 PRESSURE: 9033000 125.915 134.343 216.855 134.343 78.4789 0.770341 216.855 0.769997 -31.7515 GPRESSURE: 9033000 192.882 142.486 250.575 99.4731 60.9714 24.8273 148.638 -2.61451 11.3741 PRESSAVG: 9033000 0.950241 4.10197 -7.05875 4.10199 2.66742 -10.2976 -7.05874 -10.2976 -2.85633 GPRESSAVG: 9033000 0.937736 4.00837 -6.40506 4.29535 2.85727 -10.238 -7.11648 -10.5727 -2.91211 TIMING: 9033000 CPU: 23740.7, 0.00257318/step Wall: 23740.7, 0.00257318/step, 0.691184 hours remaining, 211.605469 MB of memory in use. ENERGY: 9033000 651.6442 1837.9591 1841.4641 111.4206 -212854.9634 18423.7419 0.0000 0.0000 34399.0270 -155589.7065 297.7950 -189988.7335 -155499.9487 299.3098 57.5474 88.4091 563278.4273 0.2538 0.2943 PRESSURE: 9034000 31.6169 -67.0097 60.2754 -67.0096 -175.617 -148.331 60.2749 -148.331 202.806 GPRESSURE: 9034000 98.8929 -95.8465 8.94759 6.02635 -121.204 -118.214 -18.5613 -141.497 192.832 PRESSAVG: 9034000 24.5078 35.3862 4.81709 35.3862 21.3084 -0.249396 4.81708 -0.249423 -43.1288 GPRESSAVG: 9034000 24.7998 35.346 4.7003 35.0731 21.2062 -0.288661 4.93821 -0.124046 -43.043 TIMING: 9034000 CPU: 23743.2, 0.00255947/step Wall: 23743.2, 0.00255947/step, 0.686792 hours remaining, 211.675781 MB of memory in use. ENERGY: 9034000 670.3596 1903.3955 1858.4934 111.7048 -212946.8897 18091.9932 0.0000 0.0000 34509.5773 -155801.3659 298.7521 -190310.9433 -155702.2995 299.1342 19.6019 56.8403 560335.5354 0.8958 0.9877 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9035000 WRITING COORDINATES TO RESTART FILE AT STEP 9035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9035000 119.285 60.0209 -101.152 60.0211 -214.369 -87.5033 -101.151 -87.5037 60.0132 GPRESSURE: 9035000 163.127 69.5099 -79.2289 101.845 -224.232 -87.3911 -90.9476 -200.107 136.845 PRESSAVG: 9035000 27.2527 3.75011 -28.8583 3.75011 -35.5841 1.59859 -28.8583 1.59861 10.6335 GPRESSAVG: 9035000 27.2628 3.73466 -28.8724 3.7844 -35.6779 1.54852 -29.2818 2.02639 10.5139 TIMING: 9035000 CPU: 23745.8, 0.00257138/step Wall: 23745.8, 0.00257138/step, 0.689272 hours remaining, 211.675781 MB of memory in use. ENERGY: 9035000 657.2972 1872.5618 1827.6192 104.5314 -212955.6035 18248.8747 0.0000 0.0000 34693.7790 -155550.9402 300.3467 -190244.7192 -155455.7561 299.1373 -11.6904 25.2467 563197.2695 0.7674 0.6996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9035000 PRESSURE: 9036000 -53.2611 -41.7903 -23.0397 -41.7912 -29.0302 174.088 -23.0385 174.087 -49.9457 GPRESSURE: 9036000 -12.2181 -33.6387 -75.7387 19.6165 10.3179 138.318 4.00539 173.071 -31.5365 PRESSAVG: 9036000 -1.11643 10.1676 6.70998 10.1675 -7.01851 -7.50958 6.70998 -7.50959 -6.95348 GPRESSAVG: 9036000 -1.37183 10.2645 6.50872 10.326 -6.86057 -7.78651 7.00242 -7.41901 -6.61445 TIMING: 9036000 CPU: 23748.4, 0.00256506/step Wall: 23748.4, 0.00256506/step, 0.686866 hours remaining, 211.675781 MB of memory in use. ENERGY: 9036000 639.7911 1914.1735 1846.0744 114.6768 -212774.7479 18197.7229 0.0000 0.0000 34638.7093 -155423.5998 299.8700 -190062.3090 -155320.8146 300.2615 -44.0790 -11.1456 561729.3940 -5.0295 -4.9490 LDB: ============= START OF LOAD BALANCING ============== 23752.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23752.4 LDB: =============== DONE WITH MIGRATION ================ 23752.4 LDB: ============= START OF LOAD BALANCING ============== 23752.7 LDB: Largest compute 5830 load 0.023228 is 19.4% of average load 0.119922 LDB: Average compute 0.001361 is 1.1% of average load 0.119922 LDB: TIME 23752.7 LOAD: AVG 0.119922 MAX 0.166285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.031 MB LDB: TIME 23752.7 LOAD: AVG 0.119922 MAX 0.166285 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: TIME 23752.7 LOAD: AVG 0.119922 MAX 0.166285 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23752.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23752.7 PRESSURE: 9037000 109.745 51.7531 157.704 51.7529 -26.8627 -34.8295 157.704 -34.8292 -102.813 GPRESSURE: 9037000 147.633 -51.9871 234.724 85.1008 -24.6892 -98.0728 127.231 56.2207 -38.2953 PRESSAVG: 9037000 -48.7054 33.2515 7.33777 33.2514 19.3685 6.777 7.33776 6.77697 37.3615 GPRESSAVG: 9037000 -48.7514 32.5618 7.35301 33.5973 19.5075 6.97862 6.93676 6.26186 37.0362 TIMING: 9037000 CPU: 23751, 0.00257274/step Wall: 23751, 0.00257274/step, 0.688209 hours remaining, 210.886719 MB of memory in use. ENERGY: 9037000 661.8386 1938.1922 1819.6452 108.9220 -212870.2584 18308.8562 0.0000 0.0000 34585.0715 -155447.7328 299.4056 -190032.8043 -155354.5018 300.2531 -6.6434 28.2162 562135.9667 2.6749 2.5974 PRESSURE: 9038000 -34.8119 -73.7325 38.5787 -73.7332 24.2396 -47.9233 38.5794 -47.9227 -64.9294 GPRESSURE: 9038000 28.7376 -1.00865 -24.1297 -83.9848 58.2445 -46.1055 46.865 -25.7052 -64.7106 PRESSAVG: 9038000 -53.9201 -17.1672 24.4635 -17.1672 65.1319 -15.5708 24.4635 -15.5708 -19.7471 GPRESSAVG: 9038000 -53.7027 -16.6177 24.6244 -17.1225 65.1337 -15.0833 24.5395 -16.0138 -19.7541 TIMING: 9038000 CPU: 23753.5, 0.00255661/step Wall: 23753.5, 0.00255661/step, 0.683182 hours remaining, 211.125000 MB of memory in use. ENERGY: 9038000 640.7189 1932.9181 1842.4620 111.5745 -212768.2686 18115.3129 0.0000 0.0000 34620.2081 -155505.0741 299.7098 -190125.2822 -155407.6584 299.8480 -25.1672 7.4238 562436.7746 -2.8451 -2.7744 PRESSURE: 9039000 -46.7329 25.9529 14.1361 25.9523 206.215 -175.398 14.1372 -175.398 -123.75 GPRESSURE: 9039000 22.0339 20.3679 42.3049 -39.8494 193.085 -143.231 4.37515 -219.616 -94.7816 PRESSAVG: 9039000 0.870631 12.4625 -10.1761 12.4625 -3.80449 21.6446 -10.176 21.6446 3.22019 GPRESSAVG: 9039000 0.78873 12.749 -10.7596 12.2385 -3.9203 21.6054 -10.0583 21.9299 3.24218 TIMING: 9039000 CPU: 23756.1, 0.00255441/step Wall: 23756.1, 0.00255441/step, 0.681886 hours remaining, 211.125000 MB of memory in use. ENERGY: 9039000 657.6465 1900.5340 1869.6315 98.6633 -212904.2896 18156.1926 0.0000 0.0000 34752.2180 -155469.4036 300.8526 -190221.6216 -155369.8555 300.3635 11.9108 40.1124 561985.2721 0.0954 0.0369 PRESSURE: 9040000 110.39 -19.2474 -8.69891 -19.2471 -3.8168 74.2657 -8.69879 74.2648 -287.064 GPRESSURE: 9040000 143.461 36.8396 -89.5534 -192.667 0.58084 57.0435 74.0957 61.735 -225.953 PRESSAVG: 9040000 20.6119 -23.0694 -14.3793 -23.0694 -9.78955 16.6515 -14.3793 16.6515 -25.21 GPRESSAVG: 9040000 20.3639 -23.4922 -14.4752 -23.762 -9.63479 16.7958 -14.0337 16.336 -25.2326 TIMING: 9040000 CPU: 23758.6, 0.00255789/step Wall: 23758.6, 0.00255789/step, 0.682105 hours remaining, 211.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9040000 640.0795 1909.7071 1837.3201 115.1140 -213062.7899 18144.7669 0.0000 0.0000 34781.0116 -155634.7907 301.1019 -190415.8022 -155542.9991 300.0613 -60.1637 -27.3037 562604.2278 -4.7959 -4.8345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9040000 WRITING COORDINATES TO RESTART FILE AT STEP 9040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23762.7 LDB: ============== END OF LOAD BALANCING =============== 23762.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23762.7 LDB: ============= START OF LOAD BALANCING ============== 23763 LDB: Largest compute 5796 load 0.023323 is 19.5% of average load 0.119768 LDB: Average compute 0.001363 is 1.1% of average load 0.119768 LDB: TIME 23763 LOAD: AVG 0.119768 MAX 0.165852 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 23763 LOAD: AVG 0.119768 MAX 0.165852 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 23763 LOAD: AVG 0.119768 MAX 0.165852 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: ============== END OF LOAD BALANCING =============== 23763 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23763 PRESSURE: 9041000 -1.25162 86.0703 -85.1584 86.071 66.1183 161.603 -85.1572 161.603 -213.397 GPRESSURE: 9041000 62.8024 18.4264 -131.207 2.3368 10.0966 127.739 -35.8158 259.802 -121.564 PRESSAVG: 9041000 3.86728 -8.03869 -36.455 -8.03868 -13.2182 -7.97519 -36.4549 -7.97516 14.9184 GPRESSAVG: 9041000 3.76348 -7.82358 -36.1678 -7.92216 -13.3329 -8.19414 -36.7322 -7.70695 15.0229 TIMING: 9041000 CPU: 23761.3, 0.0026608/step Wall: 23761.3, 0.0026608/step, 0.708808 hours remaining, 210.578125 MB of memory in use. ENERGY: 9041000 631.3558 1930.6208 1846.2081 112.2789 -212646.6577 18072.8280 0.0000 0.0000 34554.3363 -155499.0299 299.1395 -190053.3661 -155403.4621 299.6570 -49.5102 -16.2217 561779.0350 1.8558 1.8178 PRESSURE: 9042000 20.2165 -238.055 -68.8953 -238.054 38.0266 17.2482 -68.8954 17.2476 -355.165 GPRESSURE: 9042000 42.4224 -245.186 15.2398 -230.569 89.4754 40.6433 -89.9344 -74.9312 -337.741 PRESSAVG: 9042000 13.106 -12.6842 -45.003 -12.6843 12.6618 -3.15262 -45.0029 -3.15267 -27.8293 GPRESSAVG: 9042000 13.2335 -13.1827 -44.4619 -12.0973 12.6783 -2.8373 -45.2366 -3.26477 -27.9289 TIMING: 9042000 CPU: 23763.9, 0.00256682/step Wall: 23763.9, 0.00256682/step, 0.68306 hours remaining, 210.781250 MB of memory in use. ENERGY: 9042000 630.0625 1913.0179 1821.8143 110.6116 -212562.4194 17913.2984 0.0000 0.0000 34524.8209 -155648.7938 298.8840 -190173.6147 -155547.7072 299.5419 -98.9739 -68.6144 562858.8800 -0.6872 -0.6724 PRESSURE: 9043000 6.51414 142.927 -23.7249 142.928 -34.1708 -13.2969 -23.7246 -13.2974 -53.6017 GPRESSURE: 9043000 32.8791 72.6414 -61.5551 211.815 -16.3931 -2.56618 -29.9708 40.0895 -1.81963 PRESSAVG: 9043000 32.2221 18.4535 -10.4846 18.4535 -11.5987 0.394007 -10.4846 0.394031 -4.98376 GPRESSAVG: 9043000 32.3127 19.173 -11.2017 18.0437 -11.5124 0.212688 -9.98853 0.529216 -5.09724 TIMING: 9043000 CPU: 23766.4, 0.00255768/step Wall: 23766.4, 0.00255768/step, 0.679915 hours remaining, 210.781250 MB of memory in use. ENERGY: 9043000 624.8758 1846.4708 1833.0712 112.8452 -212525.1159 17998.2370 0.0000 0.0000 34516.3072 -155593.3087 298.8103 -190109.6160 -155496.3732 299.5471 -27.0861 4.8888 560572.7481 5.2132 5.2344 PRESSURE: 9044000 -46.431 -19.3382 206.13 -19.3383 83.5655 -138.261 206.131 -138.262 52.0283 GPRESSURE: 9044000 -14.4783 30.8514 192.724 33.1722 91.9512 -133.277 283.321 -122.822 105.179 PRESSAVG: 9044000 -5.93684 2.41235 4.35482 2.41233 14.0507 -11.1562 4.35483 -11.1562 4.39103 GPRESSAVG: 9044000 -6.15236 2.08146 4.73847 2.29437 13.8857 -11.3409 4.07979 -11.0818 4.36988 TIMING: 9044000 CPU: 23769, 0.00255804/step Wall: 23769, 0.00255804/step, 0.679301 hours remaining, 210.781250 MB of memory in use. ENERGY: 9044000 628.0815 1920.1446 1853.3522 108.8923 -213077.3654 18252.6245 0.0000 0.0000 34787.4150 -155526.8553 301.1573 -190314.2703 -155428.8196 299.1923 29.7209 60.8839 561349.2957 4.1683 4.0344 LDB: ============= START OF LOAD BALANCING ============== 23773 LDB: ============== END OF LOAD BALANCING =============== 23773 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23773 LDB: ============= START OF LOAD BALANCING ============== 23773.3 LDB: Largest compute 5830 load 0.023583 is 19.7% of average load 0.119829 LDB: Average compute 0.001365 is 1.1% of average load 0.119829 LDB: TIME 23773.3 LOAD: AVG 0.119829 MAX 0.166867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 23773.3 LOAD: AVG 0.119829 MAX 0.166867 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 23773.3 LOAD: AVG 0.119829 MAX 0.166867 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 23773.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23773.3 PRESSURE: 9045000 70.6107 84.7235 27.9313 84.7234 269.24 124.685 27.9322 124.685 225.094 GPRESSURE: 9045000 150.902 81.8354 21.4289 67.4077 292.568 147.696 2.20409 169.429 236.504 PRESSAVG: 9045000 -18.6277 15.8324 4.23821 15.8324 -12.059 17.0009 4.23819 17.0009 13.7009 GPRESSAVG: 9045000 -18.7802 16.0128 3.81416 16.194 -12.0512 17.638 4.06619 16.9502 13.8933 TIMING: 9045000 CPU: 23771.5, 0.00257612/step Wall: 23771.5, 0.00257612/step, 0.683387 hours remaining, 210.835938 MB of memory in use. ENERGY: 9045000 610.4817 1887.2911 1849.2427 110.0294 -212896.7437 18427.6264 0.0000 0.0000 34558.0719 -155454.0005 299.1719 -190012.0724 -155358.6009 299.8918 188.3147 226.6577 563693.7620 -5.6619 -5.6460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9045000 WRITING COORDINATES TO RESTART FILE AT STEP 9045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9046000 -51.0721 56.767 -5.33174 56.7674 -115.203 134.493 -5.33283 134.493 38.4352 GPRESSURE: 9046000 40.9187 111.385 7.44297 -11.2477 -117.699 93.9984 24.0278 99.4446 46.4979 PRESSAVG: 9046000 7.0949 13.0237 7.67282 13.0237 -1.00548 14.4939 7.67283 14.4939 0.579164 GPRESSAVG: 9046000 7.19848 12.9847 7.87892 13.3249 -1.32357 13.7082 7.89638 14.7735 0.747697 TIMING: 9046000 CPU: 23774.2, 0.00263231/step Wall: 23774.2, 0.00263231/step, 0.697562 hours remaining, 210.835938 MB of memory in use. ENERGY: 9046000 623.2369 1915.3951 1845.6670 102.2222 -212546.5279 18036.3855 0.0000 0.0000 34648.1653 -155375.4559 299.9518 -190023.6212 -155283.7983 299.5290 -42.6134 -10.0943 562544.2363 2.2229 2.2075 PRESSURE: 9047000 11.357 79.5971 -35.1076 79.5972 5.89619 54.2762 -35.1086 54.2764 -111.611 GPRESSURE: 9047000 32.0432 60.1072 4.49329 100.617 49.5097 97.3033 -49.1346 110.437 -58.9555 PRESSAVG: 9047000 28.392 -5.27303 16.6745 -5.273 1.70666 13.3682 16.6745 13.3681 -28.7514 GPRESSAVG: 9047000 28.6648 -5.55497 16.3375 -5.25681 1.64989 13.6017 16.7002 12.98 -28.9224 TIMING: 9047000 CPU: 23776.7, 0.00256483/step Wall: 23776.7, 0.00256483/step, 0.678968 hours remaining, 210.835938 MB of memory in use. ENERGY: 9047000 611.4980 1874.9703 1837.6024 104.0541 -212534.3327 18046.0137 0.0000 0.0000 34516.2651 -155543.9290 298.8100 -190060.1941 -155455.5196 300.1405 -31.4527 7.5324 562674.9888 0.4491 0.4641 PRESSURE: 9048000 54.3423 24.4669 141.474 24.4663 276.4 42.3125 141.474 42.313 135.018 GPRESSURE: 9048000 125.792 60.0343 178.02 -96.147 258.324 -13.1227 98.7661 21.0538 184.827 PRESSAVG: 9048000 -4.40579 -24.2483 21.5195 -24.2484 45.0998 -11.3226 21.5195 -11.3225 -28.5266 GPRESSAVG: 9048000 -4.405 -24.2002 21.2677 -24.3262 45.403 -11.2488 21.4964 -11.8074 -28.5314 TIMING: 9048000 CPU: 23779.3, 0.00255788/step Wall: 23779.3, 0.00255788/step, 0.676418 hours remaining, 210.835938 MB of memory in use. ENERGY: 9048000 612.3426 1869.2475 1808.3105 111.1453 -213187.3663 18362.2778 0.0000 0.0000 34318.7682 -156105.2744 297.1002 -190424.0426 -156005.5208 298.5831 155.2535 189.6476 560091.4515 4.0558 4.1555 LDB: ============= START OF LOAD BALANCING ============== 23783.3 LDB: ============== END OF LOAD BALANCING =============== 23783.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23783.3 LDB: ============= START OF LOAD BALANCING ============== 23783.6 LDB: Largest compute 5796 load 0.023753 is 19.8% of average load 0.119721 LDB: Average compute 0.001368 is 1.1% of average load 0.119721 LDB: TIME 23783.6 LOAD: AVG 0.119721 MAX 0.162402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 23783.6 LOAD: AVG 0.119721 MAX 0.162402 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: TIME 23783.6 LOAD: AVG 0.119721 MAX 0.162402 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23783.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23783.6 PRESSURE: 9049000 199.744 63.1496 -3.18249 63.1504 217.381 82.2596 -3.18374 82.2577 93.6742 GPRESSURE: 9049000 255.389 126.363 51.1557 144.973 153.503 229.035 -16.6678 -32.5001 198.581 PRESSAVG: 9049000 -3.77325 33.4288 11.8949 33.4288 -1.60843 -9.68925 11.8949 -9.68925 10.2357 GPRESSAVG: 9049000 -3.81104 33.6245 12.4377 34.0229 -1.61236 -9.87299 11.3422 -9.2516 10.3341 TIMING: 9049000 CPU: 23781.9, 0.00257073/step Wall: 23781.9, 0.00257073/step, 0.6791 hours remaining, 212.890625 MB of memory in use. ENERGY: 9049000 641.1884 1894.7368 1853.1778 102.9287 -213168.0912 18474.0498 0.0000 0.0000 34448.3960 -155753.6138 298.2224 -190202.0098 -155662.2877 298.7109 170.2662 202.4911 563299.0900 1.6180 1.6369 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9050000 WRITING COORDINATES TO RESTART FILE AT STEP 9050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9050000 65.9731 -41.5275 -89.0246 -41.5285 60.2715 -16.2225 -89.024 -16.2209 197.52 GPRESSURE: 9050000 120.608 3.89373 -56.4087 -69.052 67.8741 -6.54728 -71.1806 -102.638 233.663 PRESSAVG: 9050000 -15.8389 0.748182 -14.0174 0.748157 -0.442326 -28.9023 -14.0174 -28.9022 6.50222 GPRESSAVG: 9050000 -15.5533 0.667012 -14.2703 0.316512 -0.735214 -28.7202 -13.9656 -28.8004 6.41622 TIMING: 9050000 CPU: 23784.4, 0.00256817/step Wall: 23784.4, 0.00256817/step, 0.677712 hours remaining, 213.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9050000 620.5548 1924.0905 1816.0431 111.9387 -213241.4198 18381.9628 0.0000 0.0000 34623.9832 -155762.8468 299.7425 -190386.8299 -155671.2398 299.1974 107.9215 140.7152 562005.1758 -3.2597 -3.2908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9050000 WRITING VELOCITIES TO RESTART FILE AT STEP 9050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9051000 153.258 8.94784 123.019 8.94744 159.718 126.013 123.019 126.013 176.082 GPRESSURE: 9051000 155.337 167.265 109.658 -57.6825 230.731 4.97633 140.245 176.102 189.768 PRESSAVG: 9051000 -19.2026 7.04493 -4.64076 7.04495 1.8194 -9.03877 -4.64075 -9.03877 15.3336 GPRESSAVG: 9051000 -19.4995 6.98303 -4.6738 6.98024 2.24073 -9.07642 -4.61489 -9.02243 15.4011 TIMING: 9051000 CPU: 23787, 0.00256014/step Wall: 23787, 0.00256014/step, 0.674882 hours remaining, 213.093750 MB of memory in use. ENERGY: 9051000 655.7855 1933.3562 1845.9460 105.6228 -213351.0367 18445.7668 0.0000 0.0000 34647.6338 -155716.9256 299.9472 -190364.5594 -155623.0678 299.1674 163.0191 191.9454 561356.8953 -0.6832 -0.6192 PRESSURE: 9052000 0.800774 36.1236 -79.6352 36.1232 -70.2876 132.393 -79.6342 132.393 197.206 GPRESSURE: 9052000 92.9275 -67.7937 -155.045 62.8823 -98.2707 92.8831 -9.83947 132.356 228.51 PRESSAVG: 9052000 4.81015 -10.7488 10.971 -10.7488 -27.5105 -14.6766 10.971 -14.6766 4.26953 GPRESSAVG: 9052000 5.02282 -10.9867 11.2051 -10.8125 -27.8338 -14.9743 11.1695 -15.1553 4.33495 TIMING: 9052000 CPU: 23789.6, 0.00256052/step Wall: 23789.6, 0.00256052/step, 0.674269 hours remaining, 213.093750 MB of memory in use. ENERGY: 9052000 639.8792 1885.6070 1809.2383 112.6582 -212997.0109 18203.6446 0.0000 0.0000 34607.1633 -155738.8203 299.5969 -190345.9836 -155643.6914 299.3279 42.5729 74.3890 561933.0882 -6.1436 -6.1587 LDB: ============= START OF LOAD BALANCING ============== 23793.6 LDB: ============== END OF LOAD BALANCING =============== 23793.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23793.6 LDB: ============= START OF LOAD BALANCING ============== 23793.8 LDB: Largest compute 5796 load 0.023462 is 19.6% of average load 0.119877 LDB: Average compute 0.001364 is 1.1% of average load 0.119877 LDB: TIME 23793.8 LOAD: AVG 0.119877 MAX 0.162734 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 23793.8 LOAD: AVG 0.119877 MAX 0.162734 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 23793.8 LOAD: AVG 0.119877 MAX 0.162734 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23793.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23793.8 PRESSURE: 9053000 117.855 179.215 82.8978 179.215 -128.663 177.952 82.8979 177.952 70.9402 GPRESSURE: 9053000 152.468 242.178 68.9244 113.224 -86.8393 255.281 88.7037 89.7776 87.4702 PRESSAVG: 9053000 -10.895 2.06946 30.9412 2.06945 16.9184 25.0575 30.9412 25.0574 -4.69661 GPRESSAVG: 9053000 -10.9542 2.11461 30.6888 1.84262 16.7966 25.193 30.9585 25.6582 -4.63042 TIMING: 9053000 CPU: 23792.1, 0.00257647/step Wall: 23792.1, 0.00257647/step, 0.677754 hours remaining, 210.066406 MB of memory in use. ENERGY: 9053000 656.3553 1829.8192 1835.9152 104.3679 -213401.3566 18389.7552 0.0000 0.0000 34601.9703 -155983.1735 299.5519 -190585.1438 -155888.8686 297.8696 20.0442 51.0331 563119.2515 0.4423 0.4040 PRESSURE: 9054000 -308.568 43.1184 -84.0316 43.1181 -124.491 -261.957 -84.0319 -261.956 -115.055 GPRESSURE: 9054000 -257.246 -3.66327 -121.959 105.051 -85.874 -213.941 -7.24985 -277.925 -119.365 PRESSAVG: 9054000 2.41188 -11.3262 49.0139 -11.3262 -9.01729 -29.762 49.0139 -29.762 35.1891 GPRESSAVG: 9054000 2.35985 -11.7884 48.6091 -10.8688 -8.92619 -29.9083 48.927 -30.1498 35.1987 TIMING: 9054000 CPU: 23794.7, 0.00256672/step Wall: 23794.7, 0.00256672/step, 0.674477 hours remaining, 210.066406 MB of memory in use. ENERGY: 9054000 640.1177 1900.7377 1857.3557 113.1159 -213098.9763 18205.0086 0.0000 0.0000 34558.5141 -155824.1267 299.1757 -190382.6408 -155732.3206 299.0704 -182.7046 -154.1618 562909.2714 9.5279 9.5441 PRESSURE: 9055000 -96.6221 -113.859 -163.604 -113.86 -238.878 102.83 -163.605 102.831 -12.3982 GPRESSURE: 9055000 -74.5891 -78.2276 -82.2762 -189.068 -200.047 201.571 -143.94 9.71783 26.3436 PRESSAVG: 9055000 6.62392 -9.3775 -7.28591 -9.37748 -20.4891 -10.2035 -7.28591 -10.2036 -5.77884 GPRESSAVG: 9055000 6.71257 -9.19119 -6.8206 -9.78569 -20.4115 -10.3792 -7.35311 -10.0538 -5.62554 TIMING: 9055000 CPU: 23797.3, 0.00256035/step Wall: 23797.3, 0.00256035/step, 0.672091 hours remaining, 210.066406 MB of memory in use. ENERGY: 9055000 631.6882 1895.6169 1840.5020 113.4533 -213507.7361 18239.3512 0.0000 0.0000 34403.9510 -156383.1735 297.8376 -190787.1245 -156289.7395 298.4988 -115.9662 -82.7641 561507.3432 -6.5480 -6.4415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9055000 WRITING COORDINATES TO RESTART FILE AT STEP 9055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9056000 -147.587 -41.5014 20.8398 -41.5018 -83.6537 -310.863 20.8401 -310.863 -302.49 GPRESSURE: 9056000 -138.18 -49.6815 17.8555 -79.1945 -49.6256 -314.685 19.8048 -294.951 -244.187 PRESSAVG: 9056000 -1.68783 -31.0606 -24.4244 -31.0606 -18.7269 -18.7737 -24.4244 -18.7737 0.329075 GPRESSAVG: 9056000 -1.79926 -30.8106 -24.5361 -31.0785 -18.5378 -18.7407 -24.3391 -18.5593 0.168444 TIMING: 9056000 CPU: 23799.9, 0.0026824/step Wall: 23799.9, 0.0026824/step, 0.703385 hours remaining, 210.066406 MB of memory in use. ENERGY: 9056000 589.2369 1898.1319 1850.2238 104.7948 -212882.9521 17963.1969 0.0000 0.0000 34379.1152 -156098.2527 297.6226 -190477.3679 -156004.6954 296.9876 -177.9104 -143.9974 562273.5290 -6.6952 -6.7229 LDB: ============= START OF LOAD BALANCING ============== 23804 LDB: ============== END OF LOAD BALANCING =============== 23804 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23804 LDB: ============= START OF LOAD BALANCING ============== 23804.2 LDB: Largest compute 5796 load 0.024116 is 20.1% of average load 0.119818 LDB: Average compute 0.001364 is 1.1% of average load 0.119818 LDB: TIME 23804.2 LOAD: AVG 0.119818 MAX 0.165133 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 23804.2 LOAD: AVG 0.119818 MAX 0.165133 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 23804.2 LOAD: AVG 0.119818 MAX 0.165133 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23804.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23804.2 PRESSURE: 9057000 -212.089 22.5038 -67.2448 22.5025 -38.1526 -69.9457 -67.2433 -69.9464 -216.876 GPRESSURE: 9057000 -157.763 15.976 65.0712 59.5449 -46.643 -45.2073 -27.6724 -181.184 -166.1 PRESSAVG: 9057000 16.6556 -1.42896 -12.9992 -1.42901 4.3297 -37.7805 -12.9992 -37.7805 -12.3877 GPRESSAVG: 9057000 16.7434 -1.15469 -12.8792 -1.40983 4.43588 -37.6362 -13.2392 -38.1481 -12.2632 TIMING: 9057000 CPU: 23802.5, 0.00258054/step Wall: 23802.5, 0.00258054/step, 0.675959 hours remaining, 210.613281 MB of memory in use. ENERGY: 9057000 641.0337 1923.9711 1838.5693 113.2831 -212834.9915 18010.5404 0.0000 0.0000 34741.7992 -155565.7947 300.7624 -190307.5940 -155478.4694 298.8873 -155.7060 -123.5021 562524.1069 2.8659 2.9720 PRESSURE: 9058000 30.8938 -38.5436 37.5115 -38.5448 459.68 -121.9 37.5103 -121.899 95.9945 GPRESSURE: 9058000 75.5794 -114.288 32.9505 -22.8391 476.777 -134.113 115.732 -48.2057 127.438 PRESSAVG: 9058000 -15.1269 -44.0159 -5.98501 -44.0159 -50.0151 -13.281 -5.98499 -13.2809 61.5775 GPRESSAVG: 9058000 -15.0484 -44.6658 -5.95625 -43.4666 -49.8969 -13.4252 -6.41842 -12.826 61.3731 TIMING: 9058000 CPU: 23805.1, 0.00255804/step Wall: 23805.1, 0.00255804/step, 0.669354 hours remaining, 210.816406 MB of memory in use. ENERGY: 9058000 627.0041 1913.3398 1836.7984 118.3055 -213112.3109 18303.2685 0.0000 0.0000 34691.5771 -155622.0177 300.3276 -190313.5948 -155527.3085 299.5084 195.5227 226.5982 561768.3074 -1.1882 -1.1907 PRESSURE: 9059000 78.6285 78.4387 -135.135 78.4391 103.643 -153.114 -135.136 -153.114 78.4544 GPRESSURE: 9059000 116.178 92.8561 -67.1417 125.499 164.148 -106.981 -202.534 -126.564 79.8536 PRESSAVG: 9059000 13.52 4.1509 4.66453 4.15086 34.974 -20.6428 4.66455 -20.6427 -40.3402 GPRESSAVG: 9059000 13.7313 4.08375 4.60874 4.07553 34.6838 -20.4026 4.5507 -20.7079 -40.3759 TIMING: 9059000 CPU: 23807.6, 0.00256077/step Wall: 23807.6, 0.00256077/step, 0.669356 hours remaining, 210.816406 MB of memory in use. ENERGY: 9059000 644.3121 1865.8961 1805.8131 109.8766 -212707.9572 18189.7355 0.0000 0.0000 34516.9461 -155575.3778 298.8159 -190092.3239 -155481.4265 299.7472 86.9086 120.0600 561557.7195 2.7179 2.6798 PRESSURE: 9060000 -274.388 -83.9956 -11.0925 -83.9962 79.0344 26.3572 -11.0931 26.3564 -6.91315 GPRESSURE: 9060000 -226.18 -69.5428 45.5089 -27.4245 81.282 -69.1958 -68.775 45.9336 43.5978 PRESSAVG: 9060000 -3.79497 11.6082 17.5289 11.6081 -1.17697 -0.0593534 17.5289 -0.0593386 -17.0055 GPRESSAVG: 9060000 -3.98371 11.6714 17.8942 11.0424 -1.16727 -0.407761 17.4661 -0.617555 -16.8359 TIMING: 9060000 CPU: 23810.2, 0.00255999/step Wall: 23810.2, 0.00255999/step, 0.668442 hours remaining, 210.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9060000 616.4111 1905.3458 1845.0650 93.7148 -212739.1122 18111.3398 0.0000 0.0000 34794.0091 -155373.2265 301.2144 -190167.2356 -155271.6432 300.0486 -67.4221 -33.7668 562438.5098 -7.3258 -7.3290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9060000 WRITING COORDINATES TO RESTART FILE AT STEP 9060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23814.2 LDB: ============== END OF LOAD BALANCING =============== 23814.2 LDB: =============== DONE WITH MIGRATION ================ 23814.2 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23814.5 LDB: Largest compute 5796 load 0.022752 is 19.0% of average load 0.119855 LDB: Average compute 0.001361 is 1.1% of average load 0.119855 LDB: TIME 23814.5 LOAD: AVG 0.119855 MAX 0.162604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 23814.5 LOAD: AVG 0.119855 MAX 0.162604 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 23814.5 LOAD: AVG 0.119855 MAX 0.162604 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23814.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23814.5 PRESSURE: 9061000 -336.989 -93.5683 -164.088 -93.5673 -135.469 22.7124 -164.088 22.7122 -347.282 GPRESSURE: 9061000 -290.773 -143.447 -205.261 -62.3014 -133.128 32.4271 -52.9812 81.5662 -311.227 PRESSAVG: 9061000 26.2056 14.0154 3.86738 14.0155 -13.5281 35.2549 3.86741 35.2549 -14.8077 GPRESSAVG: 9061000 26.1699 14.343 3.79899 14.0704 -13.3712 35.5522 4.18379 35.6934 -14.8419 TIMING: 9061000 CPU: 23812.8, 0.00258411/step Wall: 23812.8, 0.00258411/step, 0.674021 hours remaining, 211.144531 MB of memory in use. ENERGY: 9061000 660.6605 1915.3959 1814.4980 94.7245 -212616.0191 17990.6212 0.0000 0.0000 34560.9575 -155579.1616 299.1969 -190140.1191 -155480.0024 299.9389 -273.2467 -245.0428 564741.9904 -0.7101 -0.6811 PRESSURE: 9062000 178.796 -80.0211 38.1084 -80.0214 87.3854 -90.2617 38.1079 -90.2615 4.21346 GPRESSURE: 9062000 186.26 -35.9599 -38.0283 -124.108 93.0309 -4.77103 41.5834 -65.1171 80.6904 PRESSAVG: 9062000 15.5133 -1.75354 25.1874 -1.75351 -8.27003 3.56086 25.1874 3.5609 -5.32227 GPRESSAVG: 9062000 15.4525 -2.08692 25.1363 -1.71496 -8.28477 3.42213 25.3269 3.76429 -5.43512 TIMING: 9062000 CPU: 23815.3, 0.00255809/step Wall: 23815.3, 0.00255809/step, 0.666526 hours remaining, 211.347656 MB of memory in use. ENERGY: 9062000 606.4464 1862.7641 1830.9391 85.1104 -213165.8424 18333.4122 0.0000 0.0000 34534.4532 -155912.7169 298.9674 -190447.1700 -155815.7001 299.1494 90.1315 119.9937 560662.6432 0.6403 0.5775 PRESSURE: 9063000 -100.664 -79.8709 -108.38 -79.872 -180.035 38.5373 -108.379 38.537 0.361424 GPRESSURE: 9063000 -11.6511 -56.7302 -181.1 -145.793 -146.331 56.835 -111.221 -6.90761 -33.7109 PRESSAVG: 9063000 11.3858 10.5233 15.2146 10.5234 -1.96453 11.9098 15.2145 11.9098 3.47007 GPRESSAVG: 9063000 11.6525 10.7175 15.1361 10.7583 -1.77255 11.9263 15.0976 11.7123 3.31023 TIMING: 9063000 CPU: 23817.9, 0.00255854/step Wall: 23817.9, 0.00255854/step, 0.665932 hours remaining, 211.347656 MB of memory in use. ENERGY: 9063000 656.3093 1829.7129 1830.5728 112.8969 -213100.3636 18070.3765 0.0000 0.0000 34441.1893 -156159.3060 298.1600 -190600.4953 -156065.3584 298.0107 -93.4456 -63.8978 561593.6607 4.2971 4.3967 PRESSURE: 9064000 -222.016 165.899 58.8678 165.9 -301.69 99.5502 58.8666 99.5514 -106.119 GPRESSURE: 9064000 -220.12 143.431 0.0446362 192.418 -245.612 115.247 63.9812 36.6914 -62.7792 PRESSAVG: 9064000 -30.4882 -14.1982 -14.697 -14.1982 9.17997 -44.8705 -14.697 -44.8705 13.9292 GPRESSAVG: 9064000 -30.7353 -14.1091 -14.5648 -14.4555 9.0196 -45.0992 -14.489 -44.8692 14.2701 TIMING: 9064000 CPU: 23820.5, 0.0025596/step Wall: 23820.5, 0.0025596/step, 0.665497 hours remaining, 211.347656 MB of memory in use. ENERGY: 9064000 664.7238 1901.2682 1852.6148 102.9633 -213100.7519 17876.5242 0.0000 0.0000 34792.2819 -155910.3757 301.1995 -190702.6576 -155815.1681 298.5602 -209.9415 -176.1702 559832.7855 -2.4597 -2.4819 LDB: ============= START OF LOAD BALANCING ============== 23824.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23824.5 LDB: =============== DONE WITH MIGRATION ================ 23824.5 LDB: ============= START OF LOAD BALANCING ============== 23824.7 LDB: Largest compute 5830 load 0.023054 is 19.2% of average load 0.119820 LDB: Average compute 0.001362 is 1.1% of average load 0.119820 LDB: TIME 23824.7 LOAD: AVG 0.11982 MAX 0.162721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 23824.7 LOAD: AVG 0.11982 MAX 0.162721 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 23824.7 LOAD: AVG 0.11982 MAX 0.162721 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23824.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23824.8 PRESSURE: 9065000 -196.33 -34.334 126.83 -34.3339 4.98391 13.0608 126.829 13.0589 85.0387 GPRESSURE: 9065000 -158.374 -20.9867 92.2291 -83.9946 40.3869 -4.51864 181.643 41.6806 103.543 PRESSAVG: 9065000 -13.3748 -8.41567 -12.4401 -8.41565 39.0966 13.98 -12.4401 13.98 11.6796 GPRESSAVG: 9065000 -13.3283 -8.61719 -12.4975 -8.27849 39.1896 14.0394 -13.0159 13.9627 11.3847 TIMING: 9065000 CPU: 23823, 0.00256709/step Wall: 23823, 0.00256709/step, 0.666731 hours remaining, 210.125000 MB of memory in use. ENERGY: 9065000 637.4677 1928.1547 1847.6816 110.1416 -212974.0799 18047.3359 0.0000 0.0000 34831.3767 -155571.9217 301.5379 -190403.2984 -155483.4084 299.3365 -35.4357 -4.8148 561474.2796 12.4671 12.4153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9065000 WRITING COORDINATES TO RESTART FILE AT STEP 9065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9066000 71.675 -99.8488 101.865 -99.8494 200.037 -11.4695 101.865 -11.4686 36.8078 GPRESSURE: 9066000 46.9095 -43.3918 72.8925 -9.5912 270.171 -41.8198 128.488 -13.266 99.5991 PRESSAVG: 9066000 2.57386 29.5503 39.5962 29.5503 7.37655 16.8806 39.5963 16.8806 -16.6972 GPRESSAVG: 9066000 2.6787 29.5274 39.6585 29.6597 7.12351 16.9706 39.667 16.9955 -16.6275 TIMING: 9066000 CPU: 23825.6, 0.00257358/step Wall: 23825.6, 0.00257358/step, 0.667701 hours remaining, 210.125000 MB of memory in use. ENERGY: 9066000 627.1742 1871.2011 1836.8381 112.1963 -213528.6557 18370.6232 0.0000 0.0000 34737.5954 -155973.0273 300.7260 -190710.6227 -155877.0806 298.6083 102.8401 138.8933 561001.5302 -2.2489 -2.2751 PRESSURE: 9067000 65.3542 -161.949 73.8244 -161.95 80.9581 -24.5694 73.8254 -24.5709 -293.421 GPRESSURE: 9067000 105.625 -157.952 -18.978 -175.656 111.493 -82.8804 142.481 59.4919 -273.619 PRESSAVG: 9067000 5.47268 0.561837 -12.7586 0.561876 2.53825 -9.09962 -12.7586 -9.09953 14.5752 GPRESSAVG: 9067000 5.20322 0.908392 -13.1477 0.230496 2.62107 -9.17635 -12.5878 -9.34455 14.6118 TIMING: 9067000 CPU: 23828.2, 0.00255804/step Wall: 23828.2, 0.00255804/step, 0.662958 hours remaining, 210.125000 MB of memory in use. ENERGY: 9067000 655.0614 1823.4828 1842.0435 108.1029 -212481.9411 17997.9779 0.0000 0.0000 34479.4471 -155575.8254 298.4912 -190055.2725 -155479.9813 299.5484 -49.0363 -18.8335 563655.7198 7.5287 7.4787 PRESSURE: 9068000 244.803 -159.627 20.1357 -159.627 -46.3393 -24.9221 20.1355 -24.9237 142.589 GPRESSURE: 9068000 241.996 -187.71 -0.0558639 -53.7318 26.3365 -27.6246 28.7053 -47.2467 175.889 PRESSAVG: 9068000 25.802 19.2853 24.0201 19.2853 -9.45405 3.63779 24.02 3.63776 -30.9667 GPRESSAVG: 9068000 25.779 18.9587 24.5576 19.6793 -9.16945 3.84847 23.8696 3.56896 -31.0478 TIMING: 9068000 CPU: 23830.7, 0.00256007/step Wall: 23830.7, 0.00256007/step, 0.662774 hours remaining, 210.125000 MB of memory in use. ENERGY: 9068000 649.6092 1856.8944 1843.5873 107.5211 -213205.5443 18209.6247 0.0000 0.0000 34713.1842 -155825.1233 300.5147 -190538.3075 -155733.4523 299.3564 113.6842 148.0737 560424.9543 -4.8729 -4.8127 LDB: ============= START OF LOAD BALANCING ============== 23834.7 LDB: ============== END OF LOAD BALANCING =============== 23834.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23834.7 LDB: ============= START OF LOAD BALANCING ============== 23835 LDB: Largest compute 5796 load 0.024414 is 20.4% of average load 0.119832 LDB: Average compute 0.001364 is 1.1% of average load 0.119832 LDB: TIME 23835 LOAD: AVG 0.119832 MAX 0.161031 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 23835 LOAD: AVG 0.119832 MAX 0.161031 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: TIME 23835 LOAD: AVG 0.119832 MAX 0.161031 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: ============== END OF LOAD BALANCING =============== 23835 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23835 PRESSURE: 9069000 79.5419 -111.145 48.2966 -111.145 229.199 201.204 48.2969 201.202 -89.7714 GPRESSURE: 9069000 87.2278 -112.87 71.3063 -80.8927 231.962 172.316 53.0624 187.433 -2.14464 PRESSAVG: 9069000 39.2522 -25.3868 -6.82627 -25.3868 -7.31506 -16.02 -6.82626 -16.02 -20.7047 GPRESSAVG: 9069000 39.4088 -25.3309 -7.29088 -25.5328 -7.57058 -16.2877 -6.51174 -15.6651 -20.7354 TIMING: 9069000 CPU: 23833.3, 0.0025662/step Wall: 23833.3, 0.0025662/step, 0.663647 hours remaining, 210.769531 MB of memory in use. ENERGY: 9069000 641.6226 1944.3857 1852.5377 101.3802 -213045.4638 18114.8929 0.0000 0.0000 34646.8976 -155743.7471 299.9409 -190390.6448 -155649.5664 299.3564 72.9897 105.6818 561645.7075 3.7441 3.7009 PRESSURE: 9070000 -36.0931 82.9914 105.787 82.9908 -265.252 215.652 105.787 215.653 9.72987 GPRESSURE: 9070000 12.9139 138.068 116.51 12.9719 -238.471 160.46 102.775 233.901 32.8772 PRESSAVG: 9070000 32.2143 -1.55358 18.52 -1.55361 -59.4435 14.733 18.52 14.733 28.6761 GPRESSAVG: 9070000 32.2958 -1.43623 18.793 -1.63137 -59.2994 14.2257 18.5206 15.1774 28.6476 TIMING: 9070000 CPU: 23835.8, 0.00255707/step Wall: 23835.8, 0.00255707/step, 0.660576 hours remaining, 210.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9070000 653.3332 1917.7947 1814.9874 103.5141 -212649.5249 17995.7868 0.0000 0.0000 34593.5719 -155570.5368 299.4792 -190164.1087 -155470.3681 300.1627 -97.2051 -64.2265 562036.0441 0.4823 0.5480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9070000 WRITING COORDINATES TO RESTART FILE AT STEP 9070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9071000 -31.1125 -83.9193 -59.0514 -83.9197 46.9922 -187.562 -59.0514 -187.561 -138.657 GPRESSURE: 9071000 -33.9691 -39.5463 42.8933 -78.7181 95.2172 -96.488 -87.0132 -235.549 -90.1028 PRESSAVG: 9071000 19.9388 -13.1058 38.2693 -13.1058 -30.0414 28.7587 38.2693 28.7587 15.2368 GPRESSAVG: 9071000 19.825 -13.3357 38.3114 -12.9635 -29.9493 29.5761 38.2501 28.5686 15.3967 TIMING: 9071000 CPU: 23838.5, 0.00264696/step Wall: 23838.5, 0.00264696/step, 0.683064 hours remaining, 210.824219 MB of memory in use. ENERGY: 9071000 635.1603 1869.3702 1853.4552 111.0000 -213109.4737 18198.8990 0.0000 0.0000 34621.9214 -155819.6675 299.7246 -190441.5889 -155720.0678 299.2830 -40.9257 -9.6182 562746.5988 1.7114 1.7575 PRESSURE: 9072000 -338.758 197.2 57.3297 197.2 -211.33 -14.1338 57.3313 -14.1333 51.414 GPRESSURE: 9072000 -255.562 148.06 105.917 238.08 -168.965 16.0253 -26.0587 10.7906 17.6113 PRESSAVG: 9072000 -13.7011 -9.8687 -5.41003 -9.86863 5.95666 -13.7019 -5.41004 -13.7019 23.5035 GPRESSAVG: 9072000 -13.7899 -9.86642 -5.62858 -9.62693 6.1001 -13.79 -5.47013 -13.7353 23.8338 TIMING: 9072000 CPU: 23841.1, 0.00255934/step Wall: 23841.1, 0.00255934/step, 0.65974 hours remaining, 210.824219 MB of memory in use. ENERGY: 9072000 661.5139 1877.0710 1846.8157 106.6405 -212429.0836 17658.9651 0.0000 0.0000 34508.4596 -155769.6178 298.7424 -190278.0775 -155675.7648 299.2077 -166.2245 -135.6383 561391.5442 5.2530 5.3813 LDB: ============= START OF LOAD BALANCING ============== 23845.1 LDB: ============== END OF LOAD BALANCING =============== 23845.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23845.1 LDB: ============= START OF LOAD BALANCING ============== 23845.3 LDB: Largest compute 5796 load 0.022847 is 19.1% of average load 0.119789 LDB: Average compute 0.001361 is 1.1% of average load 0.119789 LDB: TIME 23845.3 LOAD: AVG 0.119789 MAX 0.16017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.727 MB LDB: TIME 23845.3 LOAD: AVG 0.119789 MAX 0.16017 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.797 MB LDB: TIME 23845.3 LOAD: AVG 0.119789 MAX 0.16017 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23845.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23845.3 PRESSURE: 9073000 24.8451 73.6783 -172.469 73.6785 112.118 64.6206 -172.469 64.6221 24.1844 GPRESSURE: 9073000 56.4069 94.9001 -207.628 84.0985 125.428 126.119 -136.032 51.8433 83.8425 PRESSAVG: 9073000 21.142 -17.9329 -16.7402 -17.9329 -7.64096 -11.81 -16.7401 -11.81 2.39048 GPRESSAVG: 9073000 21.1254 -18.1113 -16.4668 -17.9696 -7.58362 -11.7464 -16.9162 -11.8777 2.28114 TIMING: 9073000 CPU: 23843.6, 0.00256922/step Wall: 23843.6, 0.00256922/step, 0.661575 hours remaining, 210.566406 MB of memory in use. ENERGY: 9073000 656.9237 1868.1493 1824.1927 111.4172 -212811.7618 18347.4635 0.0000 0.0000 34516.3833 -155487.2321 298.8110 -190003.6154 -155392.8043 298.8998 53.7158 88.5591 563710.9297 5.2972 5.2743 PRESSURE: 9074000 108.519 -68.4486 -55.2217 -68.4488 -53.4992 79.0457 -55.221 79.0469 -123.544 GPRESSURE: 9074000 109.02 -120.04 -111.689 -43.2075 3.30199 127.679 -58.0566 80.8526 -72.7302 PRESSAVG: 9074000 27.3841 -1.95469 -22.1544 -1.9547 -27.1398 32.8876 -22.1543 32.8876 12.5418 GPRESSAVG: 9074000 27.3445 -1.68714 -22.2617 -1.99178 -27.146 32.5452 -22.0356 32.9277 12.6381 TIMING: 9074000 CPU: 23846.2, 0.00254838/step Wall: 23846.2, 0.00254838/step, 0.655499 hours remaining, 210.566406 MB of memory in use. ENERGY: 9074000 609.0542 1896.3151 1846.2237 98.9249 -212663.9014 18194.6204 0.0000 0.0000 34440.5800 -155578.1830 298.1547 -190018.7630 -155484.3466 299.5269 -22.8412 13.1971 562928.4073 4.2620 4.2789 PRESSURE: 9075000 9.04092 -26.0298 -106.883 -26.0306 -55.6872 -28.0192 -106.882 -28.0213 85.7738 GPRESSURE: 9075000 21.2345 -43.8097 -62.2703 16.7354 -0.907654 -37.9103 -96.4241 46.7484 118.961 PRESSAVG: 9075000 -8.82125 -24.2881 -15.5269 -24.2881 -12.7782 -5.16371 -15.5269 -5.16373 21.5373 GPRESSAVG: 9075000 -8.70864 -24.672 -15.8509 -24.1424 -12.9259 -4.78119 -15.588 -5.36199 21.3184 TIMING: 9075000 CPU: 23848.7, 0.00255637/step Wall: 23848.7, 0.00255637/step, 0.656844 hours remaining, 210.566406 MB of memory in use. ENERGY: 9075000 625.2067 1844.5426 1850.2617 101.2852 -212964.4467 18189.0376 0.0000 0.0000 34579.5283 -155774.5846 299.3576 -190354.1129 -155678.7448 298.8215 13.0425 46.4294 562864.4110 -0.0207 -0.1054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9075000 WRITING COORDINATES TO RESTART FILE AT STEP 9075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9076000 92.5367 56.7045 -62.3183 56.7045 -203.154 -9.30587 -62.3185 -9.30558 -46.2225 GPRESSURE: 9076000 135.942 81.608 -15.3515 39.578 -180.632 -6.69654 -105.527 -101.291 -20.1304 PRESSAVG: 9076000 23.3506 -4.79725 18.104 -4.79728 -12.4861 18.0015 18.104 18.0015 -15.8389 GPRESSAVG: 9076000 23.0012 -4.71792 18.1813 -4.66365 -12.3756 17.8476 17.6602 17.4143 -15.631 TIMING: 9076000 CPU: 23851.4, 0.00262676/step Wall: 23851.4, 0.00262676/step, 0.674202 hours remaining, 210.566406 MB of memory in use. ENERGY: 9076000 642.1354 1852.0525 1829.0758 116.9529 -213309.5568 18330.9063 0.0000 0.0000 34526.5865 -156011.8474 298.8993 -190538.4339 -155916.3087 298.6637 -52.2800 -21.6068 563657.1741 -1.6581 -1.6684 LDB: ============= START OF LOAD BALANCING ============== 23855.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23855.4 LDB: =============== DONE WITH MIGRATION ================ 23855.4 LDB: ============= START OF LOAD BALANCING ============== 23855.6 LDB: Largest compute 5796 load 0.023503 is 19.6% of average load 0.119804 LDB: Average compute 0.001364 is 1.1% of average load 0.119804 LDB: TIME 23855.6 LOAD: AVG 0.119804 MAX 0.160537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.105 MB LDB: TIME 23855.6 LOAD: AVG 0.119804 MAX 0.160537 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.18 MB LDB: TIME 23855.6 LOAD: AVG 0.119804 MAX 0.160537 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23855.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23855.6 PRESSURE: 9077000 -223.657 -116.294 -146.995 -116.295 -85.4112 -5.50566 -146.995 -5.50524 -91.5819 GPRESSURE: 9077000 -162.175 -110.762 -179.531 -171.803 -69.0635 11 -162.302 -23.2204 -73.3285 PRESSAVG: 9077000 -14.4358 -11.2858 19.0022 -11.2858 9.28235 -29.7922 19.0022 -29.7922 2.63567 GPRESSAVG: 9077000 -14.1921 -11.0784 18.6444 -11.7266 9.06035 -29.7448 18.9334 -29.365 2.38642 TIMING: 9077000 CPU: 23853.9, 0.00257139/step Wall: 23853.9, 0.00257139/step, 0.659277 hours remaining, 211.648438 MB of memory in use. ENERGY: 9077000 620.9868 1934.9984 1833.4225 113.6877 -212804.0676 18036.6985 0.0000 0.0000 34216.7419 -156047.5318 296.2170 -190264.2737 -155959.2525 297.6634 -133.5499 -101.5222 562341.1513 -0.8393 -0.9151 PRESSURE: 9078000 -12.3828 -25.6387 -62.3482 -25.6395 -226.855 -82.945 -62.3494 -82.9449 29.1693 GPRESSURE: 9078000 9.23053 56.9319 -138.552 -30.7291 -218.739 -104.121 -9.44692 -152.985 110.562 PRESSAVG: 9078000 -11.5785 12.4419 35.4551 12.4419 -12.5169 2.49086 35.4551 2.49085 10.7297 GPRESSAVG: 9078000 -11.726 12.4568 35.8009 12.722 -12.5576 2.3279 35.8585 2.72011 10.7408 TIMING: 9078000 CPU: 23856.5, 0.00255959/step Wall: 23856.5, 0.00255959/step, 0.655539 hours remaining, 211.648438 MB of memory in use. ENERGY: 9078000 646.5817 1807.7243 1803.7979 114.3999 -213073.2452 18186.8674 0.0000 0.0000 34379.6770 -156134.1971 297.6275 -190513.8741 -156043.2529 297.9607 -70.0228 -32.9820 561824.7175 -4.4552 -4.5143 PRESSURE: 9079000 1.46444 17.2675 -93.5775 17.2682 27.7732 97.4318 -93.5769 97.4316 166.613 GPRESSURE: 9079000 83.5025 -11.0185 -134.089 18.0867 21.6482 195.23 20.247 74.3952 188.402 PRESSAVG: 9079000 -22.3346 -13.8933 20.3868 -13.8933 27.9799 7.5611 20.3868 7.56107 -0.0296385 GPRESSAVG: 9079000 -22.6277 -13.961 20.6658 -14.2555 28.1809 7.57286 20.0762 7.18787 0.019625 TIMING: 9079000 CPU: 23859, 0.00256148/step Wall: 23859, 0.00256148/step, 0.655312 hours remaining, 211.648438 MB of memory in use. ENERGY: 9079000 615.4572 1937.9765 1868.1659 110.1828 -213099.8053 18413.1025 0.0000 0.0000 34600.0877 -155554.8328 299.5356 -190154.9204 -155457.3320 298.8724 65.2835 97.8508 564708.7956 1.8719 1.8576 PRESSURE: 9080000 -136.875 -130.038 59.601 -130.037 -97.7956 80.0548 59.6014 80.0556 -80.3538 GPRESSURE: 9080000 -69.9555 -124.607 95.0221 -230.124 -114.641 49.049 28.6323 40.6136 -39.2207 PRESSAVG: 9080000 -17.175 -24.0612 -12.1965 -24.0612 -5.67871 21.8458 -12.1965 21.8458 27.6789 GPRESSAVG: 9080000 -17.4354 -23.8141 -12.2304 -24.4634 -5.66396 21.848 -11.9106 21.8896 27.7933 TIMING: 9080000 CPU: 23861.6, 0.00257131/step Wall: 23861.6, 0.00257131/step, 0.657113 hours remaining, 211.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9080000 651.9835 1892.4076 1825.6179 110.5184 -212741.8944 18038.9609 0.0000 0.0000 34692.3183 -155530.0879 300.3341 -190222.4062 -155430.7068 300.1555 -105.0081 -74.6058 563476.1104 1.6084 1.5646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9080000 WRITING COORDINATES TO RESTART FILE AT STEP 9080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23865.7 LDB: ============== END OF LOAD BALANCING =============== 23865.7 LDB: =============== DONE WITH MIGRATION ================ 23865.7 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23865.9 LDB: Largest compute 5796 load 0.022094 is 18.4% of average load 0.119764 LDB: Average compute 0.001359 is 1.1% of average load 0.119764 LDB: TIME 23865.9 LOAD: AVG 0.119764 MAX 0.161964 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.172 MB LDB: TIME 23865.9 LOAD: AVG 0.119764 MAX 0.161964 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 23865.9 LOAD: AVG 0.119764 MAX 0.161964 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: ============== END OF LOAD BALANCING =============== 23865.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23865.9 PRESSURE: 9081000 -112.066 175.824 -12.4914 175.824 27.6675 -57.4313 -12.4913 -57.4309 -199.866 GPRESSURE: 9081000 -96.2349 248.713 36.0179 88.1816 106.986 -40.9851 -8.23158 -87.2691 -194.279 PRESSAVG: 9081000 5.63849 -12.2468 -19.4309 -12.2468 -5.38378 0.406118 -19.4309 0.406099 9.40028 GPRESSAVG: 9081000 5.93019 -12.7497 -19.4278 -12.3069 -5.46478 0.633206 -19.6346 0.324256 9.20479 TIMING: 9081000 CPU: 23864.2, 0.00258888/step Wall: 23864.2, 0.00258888/step, 0.660884 hours remaining, 209.718750 MB of memory in use. ENERGY: 9081000 617.6661 1882.4739 1825.1605 105.3315 -212580.8339 17864.0080 0.0000 0.0000 34627.5789 -155658.6151 299.7736 -190286.1939 -155557.1868 299.1731 -94.7548 -61.1762 563487.2865 3.2183 3.2234 PRESSURE: 9082000 -150.085 116.734 199.888 116.734 -204.778 -206.216 199.889 -206.217 95.1446 GPRESSURE: 9082000 -63.7665 156.043 168.393 118.24 -173.366 -227.166 135.287 -227.237 79.6248 PRESSAVG: 9082000 -10.8592 2.93768 0.653023 2.93765 -48.8704 -11.6514 0.653026 -11.6514 58.3654 GPRESSAVG: 9082000 -10.7938 3.02075 0.754601 2.7765 -49.1431 -12.1291 0.949744 -11.6362 58.4193 TIMING: 9082000 CPU: 23866.8, 0.00256224/step Wall: 23866.8, 0.00256224/step, 0.653372 hours remaining, 209.718750 MB of memory in use. ENERGY: 9082000 644.3311 1890.5970 1856.7592 109.7183 -212866.9375 18043.3075 0.0000 0.0000 34648.6472 -155673.5771 299.9560 -190322.2244 -155583.5927 298.8154 -86.5727 -52.5024 562018.9055 -0.4548 -0.5059 PRESSURE: 9083000 221.794 68.3174 -97.5343 68.3171 98.0432 -3.47518 -97.5349 -3.47391 175.214 GPRESSURE: 9083000 229.623 18.6874 -148.688 45.8829 141.255 -127.659 -62.8708 48.332 237.305 PRESSAVG: 9083000 -8.4592 -43.7887 15.4399 -43.7887 27.3006 -46.2482 15.4399 -46.2482 -27.9468 GPRESSAVG: 9083000 -8.54836 -44.0532 15.2123 -43.3372 27.2895 -46.428 15.7339 -46.3453 -27.9593 TIMING: 9083000 CPU: 23869.3, 0.00255805/step Wall: 23869.3, 0.00255805/step, 0.651592 hours remaining, 209.718750 MB of memory in use. ENERGY: 9083000 614.2111 1848.1584 1851.1635 109.8117 -213331.8474 18415.5320 0.0000 0.0000 34404.8085 -156088.1622 297.8451 -190492.9708 -155996.3805 298.5523 165.0169 202.7278 560651.3064 -3.0351 -3.0727 PRESSURE: 9084000 -278.814 -8.03851 -129.697 -8.03882 -19.794 58.5798 -129.696 58.5799 96.2544 GPRESSURE: 9084000 -221.588 -15.5464 -95.3063 70.1406 82.6746 115.416 -150.6 48.0931 44.4903 PRESSAVG: 9084000 24.8892 -32.6158 15.2882 -32.6159 -3.11831 -6.54748 15.2882 -6.54747 -39.6199 GPRESSAVG: 9084000 25.0322 -32.9197 15.3498 -32.4297 -2.94068 -6.70208 15.1183 -6.31184 -39.8839 TIMING: 9084000 CPU: 23871.9, 0.00255512/step Wall: 23871.9, 0.00255512/step, 0.650137 hours remaining, 209.718750 MB of memory in use. ENERGY: 9084000 651.0980 1905.9352 1829.2433 105.2727 -213053.8393 18217.5987 0.0000 0.0000 34327.5071 -156017.1843 297.1759 -190344.6914 -155928.3910 298.0808 -67.4513 -31.4742 562215.5547 -5.9497 -5.9308 LDB: ============= START OF LOAD BALANCING ============== 23875.9 LDB: ============== END OF LOAD BALANCING =============== 23875.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23875.9 LDB: ============= START OF LOAD BALANCING ============== 23876.2 LDB: Largest compute 5796 load 0.022740 is 19.0% of average load 0.119817 LDB: Average compute 0.001365 is 1.1% of average load 0.119817 LDB: TIME 23876.2 LOAD: AVG 0.119817 MAX 0.164397 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.23 MB LDB: TIME 23876.2 LOAD: AVG 0.119817 MAX 0.164397 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: TIME 23876.2 LOAD: AVG 0.119817 MAX 0.164397 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23876.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23876.2 PRESSURE: 9085000 -173.793 -7.48008 -51.39 -7.48106 -44.0512 -130.05 -51.3907 -130.049 123.199 GPRESSURE: 9085000 -160.681 22.5334 -14.3061 77.8043 18.1602 -155.151 -42.7778 -79.6857 138.586 PRESSAVG: 9085000 1.62057 -26.1566 7.33336 -26.1566 -4.10316 -29.6143 7.33336 -29.6143 12.5621 GPRESSAVG: 9085000 1.29338 -26.0924 7.03074 -26.4791 -4.22534 -29.571 7.14377 -29.9236 12.9264 TIMING: 9085000 CPU: 23874.5, 0.00257019/step Wall: 23874.5, 0.00257019/step, 0.653256 hours remaining, 210.386719 MB of memory in use. ENERGY: 9085000 637.9210 1873.7358 1831.0417 125.4858 -212878.0029 17967.0748 0.0000 0.0000 34524.0521 -155918.6917 298.8774 -190442.7437 -155821.3403 298.5693 -31.5484 -1.3116 561077.8187 3.3598 3.3315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9085000 WRITING COORDINATES TO RESTART FILE AT STEP 9085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9086000 211.965 -50.0683 34.0068 -50.0677 -235.795 -78.1818 34.0078 -78.1812 -25.0966 GPRESSURE: 9086000 218.927 -120.758 135.646 -32.2926 -179.608 -69.6005 -56.2654 -7.64013 19.3987 PRESSAVG: 9086000 -30.6489 -6.68047 8.29909 -6.68049 -9.61473 1.00832 8.29907 1.00834 33.0203 GPRESSAVG: 9086000 -30.636 -6.84529 8.26072 -6.42194 -9.75149 0.677283 8.33763 1.17158 32.9109 TIMING: 9086000 CPU: 23877.1, 0.00265825/step Wall: 23877.1, 0.00265825/step, 0.6749 hours remaining, 210.386719 MB of memory in use. ENERGY: 9086000 619.1045 1873.8059 1850.6144 115.5052 -213239.7532 18092.7536 0.0000 0.0000 34635.5825 -156052.3870 299.8429 -190687.9696 -155962.6034 298.5096 -16.3087 19.5726 560811.1678 -2.4145 -2.4922 PRESSURE: 9087000 16.8167 -6.86207 79.9738 -6.86267 -64.7537 -0.840089 79.9743 -0.840873 46.0177 GPRESSURE: 9087000 77.5856 27.9295 49.4712 -51.2913 -75.766 -47.0165 46.6052 -19.4799 98.1827 PRESSAVG: 9087000 -10.6107 -5.91624 4.377 -5.91625 -8.70753 0.964159 4.37702 0.964107 25.4176 GPRESSAVG: 9087000 -10.544 -5.9172 4.63725 -6.17599 -8.73411 1.02223 4.19168 0.875874 25.3018 TIMING: 9087000 CPU: 23879.7, 0.00255897/step Wall: 23879.7, 0.00255897/step, 0.648982 hours remaining, 210.703125 MB of memory in use. ENERGY: 9087000 637.1242 1889.2482 1841.0343 121.3675 -212325.4257 18016.8456 0.0000 0.0000 34457.0115 -155362.7945 298.2970 -189819.8060 -155273.6385 299.3460 -0.6398 33.3341 561728.0621 2.0331 2.0079 PRESSURE: 9088000 141.614 -107.513 196.616 -107.513 199.668 -5.23004 196.615 -5.23029 -34.9274 GPRESSURE: 9088000 193.637 -123.29 187.512 -78.3498 239.526 13.9972 116.773 -46.1149 -18.2834 PRESSAVG: 9088000 23.1548 14.4605 -46.7635 14.4605 -35.0901 -28.2243 -46.7634 -28.2243 8.74919 GPRESSAVG: 9088000 23.1373 14.5801 -46.9024 14.5231 -35.0931 -27.6318 -46.5325 -28.4217 8.92069 TIMING: 9088000 CPU: 23882.2, 0.00256098/step Wall: 23882.2, 0.00256098/step, 0.648783 hours remaining, 210.703125 MB of memory in use. ENERGY: 9088000 635.5196 1945.0258 1818.1007 110.7076 -213027.0668 18301.6933 0.0000 0.0000 34523.4469 -155692.5729 298.8721 -190216.0199 -155590.4399 299.8372 102.1182 138.2932 561907.2338 -1.0620 -1.0117 LDB: ============= START OF LOAD BALANCING ============== 23886.3 LDB: ============== END OF LOAD BALANCING =============== 23886.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23886.3 LDB: ============= START OF LOAD BALANCING ============== 23886.5 LDB: Largest compute 5796 load 0.023554 is 19.7% of average load 0.119866 LDB: Average compute 0.001364 is 1.1% of average load 0.119866 LDB: TIME 23886.5 LOAD: AVG 0.119866 MAX 0.163828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.551 MB LDB: TIME 23886.5 LOAD: AVG 0.119866 MAX 0.163828 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: TIME 23886.5 LOAD: AVG 0.119866 MAX 0.163828 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23886.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23886.5 PRESSURE: 9089000 -343.139 44.5762 -22.742 44.5766 -188.719 34.836 -22.7413 34.8372 211.584 GPRESSURE: 9089000 -309.532 72.2559 -47.7776 24.5567 -146.982 73.8406 43.6049 2.46123 239.906 PRESSAVG: 9089000 7.3639 31.1882 5.32874 31.1882 0.0551478 -7.00405 5.3287 -7.00408 -12.5199 GPRESSAVG: 9089000 7.34349 31.3661 5.56076 31.0206 0.138355 -7.16708 5.26858 -6.93803 -12.6496 TIMING: 9089000 CPU: 23884.8, 0.00257227/step Wall: 23884.8, 0.00257227/step, 0.650928 hours remaining, 210.835938 MB of memory in use. ENERGY: 9089000 644.6714 1843.6121 1825.6582 112.0751 -212484.1648 17843.0306 0.0000 0.0000 34564.5032 -155650.6143 299.2276 -190215.1175 -155559.7848 299.7716 -106.7578 -72.2026 560782.6544 -1.7003 -1.7226 PRESSURE: 9090000 -461.394 37.4375 -116.861 37.4381 -39.2321 -23.3754 -116.86 -23.3765 17.7933 GPRESSURE: 9090000 -460.622 39.7403 -81.0736 -22.2079 2.92398 -76.1269 -121.034 3.07639 80.0799 PRESSAVG: 9090000 16.6909 8.96877 -13.433 8.96875 -2.2115 -35.6137 -13.433 -35.6137 -8.93971 GPRESSAVG: 9090000 16.7078 8.78098 -13.5175 8.60566 -2.27498 -35.352 -13.4758 -35.9322 -9.00255 TIMING: 9090000 CPU: 23887.4, 0.00255798/step Wall: 23887.4, 0.00255798/step, 0.646599 hours remaining, 210.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9090000 639.0531 1879.9664 1813.2643 94.7512 -212819.0176 18030.1115 0.0000 0.0000 34655.5743 -155706.2968 300.0160 -190361.8711 -155615.6533 299.0388 -160.9441 -125.8729 562236.9817 1.8466 1.8101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9090000 WRITING COORDINATES TO RESTART FILE AT STEP 9090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9091000 -139.135 -131.648 -39.5426 -131.647 48.6781 -211.106 -39.542 -211.104 -162.347 GPRESSURE: 9091000 -54.9257 14.2251 -36.2387 -254.948 92.0997 -125.59 -158.233 -138.48 -173.401 PRESSAVG: 9091000 -12.3224 -9.094 -1.87488 -9.094 37.062 -2.15601 -1.87489 -2.15605 -26.0214 GPRESSAVG: 9091000 -12.7066 -8.64183 -1.83833 -9.02188 37.361 -2.57451 -1.73468 -1.53732 -26.0348 TIMING: 9091000 CPU: 23890, 0.00259804/step Wall: 23890, 0.00259804/step, 0.656006 hours remaining, 210.835938 MB of memory in use. ENERGY: 9091000 636.8392 1883.5859 1833.4917 108.4397 -212702.5200 18039.6596 0.0000 0.0000 34516.8737 -155683.6303 298.8152 -190200.5039 -155593.5505 299.3300 -84.2679 -45.4089 562365.3918 -0.4273 -0.4601 PRESSURE: 9092000 -222.236 41.1315 139.566 41.1316 -212.295 -30.644 139.566 -30.643 -161.637 GPRESSURE: 9092000 -138.871 25.83 61.565 88.1426 -180.27 -69.8591 152.695 8.21789 -180.413 PRESSAVG: 9092000 -10.1821 -29.905 -2.373 -29.9051 -43.779 7.74834 -2.37301 7.74831 57.3402 GPRESSAVG: 9092000 -10.1918 -30.4474 -2.62761 -29.2736 -43.8953 7.98989 -2.02775 7.73774 57.3184 TIMING: 9092000 CPU: 23892.5, 0.0025552/step Wall: 23892.5, 0.0025552/step, 0.644478 hours remaining, 210.835938 MB of memory in use. ENERGY: 9092000 651.5553 1884.7627 1818.5912 110.3522 -212854.4580 17972.8864 0.0000 0.0000 34409.7517 -156006.5584 297.8879 -190416.3101 -155910.4586 298.7697 -198.7223 -166.5180 563052.5759 1.1264 1.0771 LDB: ============= START OF LOAD BALANCING ============== 23896.5 LDB: ============== END OF LOAD BALANCING =============== 23896.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23896.5 LDB: ============= START OF LOAD BALANCING ============== 23896.8 LDB: Largest compute 5796 load 0.022806 is 19.0% of average load 0.119877 LDB: Average compute 0.001362 is 1.1% of average load 0.119877 LDB: TIME 23896.8 LOAD: AVG 0.119877 MAX 0.162409 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.648 MB LDB: TIME 23896.8 LOAD: AVG 0.119877 MAX 0.162409 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: TIME 23896.8 LOAD: AVG 0.119877 MAX 0.162409 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: ============== END OF LOAD BALANCING =============== 23896.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23896.8 PRESSURE: 9093000 -273.69 -94.7533 34.464 -94.7537 175.134 101.946 34.4657 101.946 -184.501 GPRESSURE: 9093000 -244.12 -181.917 -38.3487 -113.356 196.319 202.312 107.633 69.1247 -141.846 PRESSAVG: 9093000 43.8171 36.9014 16.603 36.9014 -27.5523 -2.17177 16.603 -2.1718 -29.9155 GPRESSAVG: 9093000 43.6282 36.9067 16.9253 37.0402 -27.6412 -1.96209 16.6534 -2.40628 -29.8454 TIMING: 9093000 CPU: 23895.1, 0.00256848/step Wall: 23895.1, 0.00256848/step, 0.647114 hours remaining, 210.339844 MB of memory in use. ENERGY: 9093000 667.1690 1854.8842 1819.7899 109.7814 -213126.7146 18224.7787 0.0000 0.0000 34302.6048 -156147.7065 296.9603 -190450.3113 -156044.9961 298.2436 -94.3523 -63.2155 563669.9115 -4.5502 -4.6195 PRESSURE: 9094000 313.38 -42.7454 -109.659 -42.7456 57.4254 -43.1925 -109.658 -43.1924 114.046 GPRESSURE: 9094000 386.978 -38.2866 -70.3317 -136.45 45.7956 -11.736 -83.4909 -48.7705 156.453 PRESSAVG: 9094000 -10.0587 11.6209 20.0692 11.6209 -7.46216 -19.2107 20.0692 -19.2107 9.31533 GPRESSAVG: 9094000 -9.9789 11.9826 20.1108 11.3894 -7.26221 -19.378 20.0455 -19.0943 9.35365 TIMING: 9094000 CPU: 23897.6, 0.00255214/step Wall: 23897.6, 0.00255214/step, 0.642289 hours remaining, 210.375000 MB of memory in use. ENERGY: 9094000 660.9438 1873.6526 1820.1702 107.2338 -213624.4010 18713.5200 0.0000 0.0000 34346.4548 -156102.4258 297.3399 -190448.8806 -156013.2660 298.0891 161.6172 196.4087 562887.2338 -2.7352 -2.6292 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9095000 WRITING COORDINATES TO RESTART FILE AT STEP 9095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9095000 45.9724 94.8621 55.5866 94.8609 -145.388 -142.902 55.5869 -142.901 -108.446 GPRESSURE: 9095000 131.612 139.726 59.505 141.54 -108.495 -199.23 29.9684 -98.6189 -134.967 PRESSAVG: 9095000 34.4554 -0.969495 12.8932 -0.96946 -30.1112 -18.3506 12.8932 -18.3506 5.1881 GPRESSAVG: 9095000 34.8321 -1.23766 12.5898 -1.31555 -29.9742 -18.4854 13.0106 -18.2173 4.81289 TIMING: 9095000 CPU: 23900.2, 0.00257257/step Wall: 23900.2, 0.00257257/step, 0.646716 hours remaining, 210.500000 MB of memory in use. ENERGY: 9095000 624.7174 1850.5113 1830.8911 101.1364 -213061.6305 18153.0657 0.0000 0.0000 34485.9154 -156015.3931 298.5472 -190501.3085 -155923.3206 298.1298 -69.2872 -37.2833 562841.3339 3.1775 3.2236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9095000 PRESSURE: 9096000 -24.8594 -23.4295 -4.79512 -23.4284 -93.292 -76.187 -4.79513 -76.1854 260.299 GPRESSURE: 9096000 21.0263 25.9776 98.177 -64.2828 -35.4414 -101.446 -80.082 -100.285 255.347 PRESSAVG: 9096000 4.3679 6.92795 43.2902 6.92799 -16.1704 21.7513 43.2903 21.7514 12.8646 GPRESSAVG: 9096000 4.26712 7.37041 43.6018 7.04488 -16.4383 22.2601 43.3857 21.4023 13.1438 TIMING: 9096000 CPU: 23902.8, 0.00255441/step Wall: 23902.8, 0.00255441/step, 0.641441 hours remaining, 210.500000 MB of memory in use. ENERGY: 9096000 637.1315 1898.1817 1816.3532 100.8650 -213242.0692 18262.1756 0.0000 0.0000 34742.1774 -155785.1848 300.7657 -190527.3622 -155699.1092 299.0106 47.3825 80.3105 561481.4701 0.3540 0.3242 LDB: ============= START OF LOAD BALANCING ============== 23906.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23906.8 LDB: =============== DONE WITH MIGRATION ================ 23906.8 LDB: ============= START OF LOAD BALANCING ============== 23907 LDB: Largest compute 5796 load 0.023198 is 19.4% of average load 0.119822 LDB: Average compute 0.001359 is 1.1% of average load 0.119822 LDB: TIME 23907 LOAD: AVG 0.119822 MAX 0.162723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.523 MB LDB: TIME 23907 LOAD: AVG 0.119822 MAX 0.162723 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 23907 LOAD: AVG 0.119822 MAX 0.162723 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 23907 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23907 PRESSURE: 9097000 -20.6219 -69.779 -89.1317 -69.7796 -100.89 144.396 -89.1322 144.394 -38.8992 GPRESSURE: 9097000 8.74135 -83.1185 -94.173 4.82345 -54.8132 48.5104 -87.5643 86.7159 -9.01161 PRESSAVG: 9097000 16.4226 -15.1224 20.6588 -15.1224 -19.2967 5.67036 20.6588 5.67037 9.2959 GPRESSAVG: 9097000 16.2997 -15.3531 20.1231 -14.8201 -18.7141 5.1502 20.8941 5.50991 9.24461 TIMING: 9097000 CPU: 23905.3, 0.00256843/step Wall: 23905.3, 0.00256843/step, 0.644249 hours remaining, 210.171875 MB of memory in use. ENERGY: 9097000 649.9331 1858.1798 1827.7086 99.2654 -213101.7925 18306.1266 0.0000 0.0000 34710.0573 -155650.5217 300.4876 -190360.5790 -155555.2083 299.3001 -53.4703 -18.3612 561888.0856 2.1406 2.2767 PRESSURE: 9098000 -12.3189 -41.8752 -64.3015 -41.8757 -113.364 -81.0592 -64.3011 -81.0579 189.714 GPRESSURE: 9098000 70.9903 -18.4323 -36.1301 -51.6293 -95.1479 11.7164 -79.72 -75.5397 182.171 PRESSAVG: 9098000 -5.80092 -2.45568 0.223417 -2.45568 -6.87774 -0.458259 0.223435 -0.458318 1.18303 GPRESSAVG: 9098000 -5.78719 -2.49119 0.706298 -2.95259 -7.07415 -0.235333 0.0719789 -0.389666 1.32723 TIMING: 9098000 CPU: 23907.9, 0.00255801/step Wall: 23907.9, 0.00255801/step, 0.640924 hours remaining, 210.171875 MB of memory in use. ENERGY: 9098000 621.0412 1862.8061 1796.3205 100.1638 -213077.7650 18242.2224 0.0000 0.0000 34480.6808 -155974.5301 298.5019 -190455.2109 -155873.7638 298.7731 21.3437 52.6711 562639.7968 -3.8319 -3.8447 PRESSURE: 9099000 -98.7312 61.8157 22.5192 61.8152 -12.0914 -32.4576 22.519 -32.4569 -34.3518 GPRESSURE: 9099000 -46.3486 -18.8055 6.92772 137.197 14.231 4.01762 58.9089 -68.9658 -14.9185 PRESSAVG: 9099000 -4.68454 -0.0390919 -2.38347 -0.0391254 -34.2493 28.0088 -2.38345 28.0088 39.5602 GPRESSAVG: 9099000 -4.87785 -0.121978 -2.53217 -0.231194 -34.0641 28.3015 -2.46949 28.3762 39.2756 TIMING: 9099000 CPU: 23910.5, 0.00256405/step Wall: 23910.5, 0.00256405/step, 0.641725 hours remaining, 210.171875 MB of memory in use. ENERGY: 9099000 705.6610 1872.8887 1808.8114 104.4215 -212944.4027 18230.8682 0.0000 0.0000 34605.5279 -155616.2241 299.5827 -190221.7520 -155520.1148 299.0791 -48.3915 -15.6787 563817.2443 0.2088 0.1112 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9100000 WRITING COORDINATES TO RESTART FILE AT STEP 9100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9100000 124.67 -178.694 -89.0023 -178.693 68.4681 -139.768 -89.0025 -139.768 268.777 GPRESSURE: 9100000 178.413 -142.272 -93.3774 -196.424 86.4327 -206.953 -89.2983 -94.223 293.339 PRESSAVG: 9100000 12.2929 0.481305 -5.41379 0.481316 -10.0399 -23.4854 -5.4138 -23.4854 -3.1054 GPRESSAVG: 9100000 12.2687 0.455403 -5.66751 0.98035 -10.2351 -23.4354 -5.17179 -23.9947 -3.03539 TIMING: 9100000 CPU: 23913.1, 0.0026115/step Wall: 23913.1, 0.0026115/step, 0.652875 hours remaining, 210.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9100000 627.5865 1876.0315 1821.8433 108.7288 -213279.7077 18473.3802 0.0000 0.0000 34404.0257 -155968.1116 297.8383 -190372.1374 -155880.3343 298.9982 153.9718 186.0616 560692.7094 -0.2841 -0.3339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100000 WRITING VELOCITIES TO RESTART FILE AT STEP 9100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23917.1 LDB: ============== END OF LOAD BALANCING =============== 23917.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23917.1 LDB: ============= START OF LOAD BALANCING ============== 23917.4 LDB: Largest compute 5796 load 0.024122 is 20.1% of average load 0.119800 LDB: Average compute 0.001364 is 1.1% of average load 0.119800 LDB: TIME 23917.4 LOAD: AVG 0.1198 MAX 0.161292 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.59 MB LDB: TIME 23917.4 LOAD: AVG 0.1198 MAX 0.161292 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: TIME 23917.4 LOAD: AVG 0.1198 MAX 0.161292 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: ============== END OF LOAD BALANCING =============== 23917.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23917.4 PRESSURE: 9101000 -185.807 -24.1094 -54.4452 -24.1092 -508.664 -6.10728 -54.4455 -6.10741 -88.9015 GPRESSURE: 9101000 -148.024 17.2458 -13.7524 -41.9336 -469.226 30.777 -83.9629 -48.6059 -63.9213 PRESSAVG: 9101000 -14.0828 -10.212 14.5362 -10.212 -27.7654 -4.86952 14.5362 -4.86956 37.006 GPRESSAVG: 9101000 -14.0339 -9.91395 14.7981 -10.5757 -27.8725 -5.0189 13.9607 -4.42003 37.1881 TIMING: 9101000 CPU: 23915.6, 0.00258216/step Wall: 23915.6, 0.00258216/step, 0.644822 hours remaining, 210.871094 MB of memory in use. ENERGY: 9101000 680.8999 1863.7384 1833.3264 101.5393 -212735.8016 18058.2750 0.0000 0.0000 34382.0556 -155815.9670 297.6481 -190198.0226 -155723.1412 298.8208 -261.1242 -227.0573 564476.2521 -1.6140 -1.5728 PRESSURE: 9102000 -165.338 -150.106 -42.5826 -150.104 275.699 133.319 -42.5824 133.319 -193.323 GPRESSURE: 9102000 -97.665 -207.284 -48.8707 -78.9981 251.54 88.5504 -5.55673 185.515 -144.904 PRESSAVG: 9102000 12.9694 4.37005 21.3954 4.37005 6.40363 -14.3757 21.3954 -14.3757 -17.649 GPRESSAVG: 9102000 13.007 4.12679 21.3361 4.35354 6.46688 -14.9273 21.7389 -14.3305 -17.7914 TIMING: 9102000 CPU: 23918.2, 0.00255413/step Wall: 23918.2, 0.00255413/step, 0.637114 hours remaining, 211.074219 MB of memory in use. ENERGY: 9102000 617.4838 1855.8972 1845.6469 106.5816 -212641.6208 18089.8037 0.0000 0.0000 34555.6762 -155570.5314 299.1511 -190126.2076 -155470.0683 299.0973 -27.6542 2.9903 562923.1124 0.5747 0.5608 PRESSURE: 9103000 250.031 10.4846 -3.3044 10.4857 -263.268 -63.9344 -3.30377 -63.9345 -161.586 GPRESSURE: 9103000 272.398 -57.3097 -11.0652 7.39555 -227.705 -50.0579 -6.46552 -15.0644 -116.359 PRESSAVG: 9103000 2.49007 -17.0023 -6.77471 -17.0023 -17.1381 -29.0527 -6.77471 -29.0527 18.9 GPRESSAVG: 9103000 2.63105 -17.373 -6.68348 -16.7617 -16.9553 -28.6691 -6.59173 -29.4673 18.9032 TIMING: 9103000 CPU: 23920.8, 0.00256249/step Wall: 23920.8, 0.00256249/step, 0.638488 hours remaining, 211.074219 MB of memory in use. ENERGY: 9103000 615.9888 1879.6476 1829.8925 113.5907 -212727.4381 18139.2483 0.0000 0.0000 34675.9269 -155473.1434 300.1922 -190149.0703 -155384.0253 300.6173 -58.2742 -23.8888 562833.4051 1.4173 1.5263 PRESSURE: 9104000 -55.8087 104.699 55.1488 104.699 9.28865 -1.37257 55.1498 -1.37185 -21.5879 GPRESSURE: 9104000 32.4468 101.685 53.6774 65.9436 40.5694 73.4275 2.82637 -85.1117 -31.5853 PRESSAVG: 9104000 5.31414 -7.43048 6.67912 -7.4305 2.00546 0.913124 6.67909 0.913135 10.8143 GPRESSAVG: 9104000 5.04135 -6.87817 6.75836 -7.95516 2.23321 0.69601 6.1572 1.38524 10.8429 TIMING: 9104000 CPU: 23923.3, 0.00256614/step Wall: 23923.3, 0.00256614/step, 0.638684 hours remaining, 211.074219 MB of memory in use. ENERGY: 9104000 623.3675 1848.6318 1828.3810 95.7515 -212710.0324 18048.6932 0.0000 0.0000 34668.3103 -155596.8970 300.1262 -190265.2074 -155507.7263 299.7020 -22.7026 13.8103 562269.8660 6.0446 6.0391 LDB: ============= START OF LOAD BALANCING ============== 23927.3 LDB: ============== END OF LOAD BALANCING =============== 23927.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23927.4 LDB: ============= START OF LOAD BALANCING ============== 23927.6 LDB: Largest compute 5796 load 0.023699 is 19.8% of average load 0.119815 LDB: Average compute 0.001361 is 1.1% of average load 0.119815 LDB: TIME 23927.6 LOAD: AVG 0.119815 MAX 0.163574 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.676 MB LDB: TIME 23927.6 LOAD: AVG 0.119815 MAX 0.163574 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.746 MB LDB: TIME 23927.6 LOAD: AVG 0.119815 MAX 0.163574 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23927.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23927.6 PRESSURE: 9105000 -114.704 -46.8303 -137.134 -46.8316 -101.949 154.004 -137.135 154.003 73.4722 GPRESSURE: 9105000 -84.6661 1.30047 -151.624 -36.0299 -88.3365 125.354 -53.3783 208.885 136.487 PRESSAVG: 9105000 -9.03055 14.4704 23.7921 14.4704 -29.1278 2.79192 23.7922 2.79191 41.7559 GPRESSAVG: 9105000 -8.96858 14.3473 23.5366 14.8884 -29.2622 2.66465 24.1094 2.68605 41.7399 TIMING: 9105000 CPU: 23925.9, 0.00257768/step Wall: 23925.9, 0.00257768/step, 0.640841 hours remaining, 211.003906 MB of memory in use. ENERGY: 9105000 600.8475 1896.3506 1802.9849 104.2213 -212949.9091 18090.3975 0.0000 0.0000 34360.2942 -156094.8130 297.4597 -190455.1073 -156003.6724 298.7725 -47.7270 -12.1720 562206.7246 1.1992 1.1697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9105000 WRITING COORDINATES TO RESTART FILE AT STEP 9105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9106000 197.241 13.0219 -74.6829 13.0221 -205.925 165.91 -74.6836 165.91 -102.651 GPRESSURE: 9106000 278.416 -30.741 -36.117 46.0223 -237.391 169.475 -17.4645 165 -55.8224 PRESSAVG: 9106000 13.1215 -11.7113 6.72716 -11.7114 26.7243 -6.55933 6.72718 -6.55937 -60.4815 GPRESSAVG: 9106000 12.8709 -12.0318 6.89323 -11.9572 26.8347 -6.2167 6.80743 -6.55882 -60.3265 TIMING: 9106000 CPU: 23928.5, 0.0026145/step Wall: 23928.5, 0.0026145/step, 0.649266 hours remaining, 211.003906 MB of memory in use. ENERGY: 9106000 631.1222 1828.1421 1830.3991 94.0931 -213032.1778 18077.3462 0.0000 0.0000 34392.7684 -156178.3066 297.7408 -190571.0750 -156085.9843 297.5152 -37.1119 -4.9327 560696.6543 -6.8785 -6.8736 PRESSURE: 9107000 -38.1091 -12.68 28.7075 -12.6789 20.4201 145.954 28.7073 145.954 -95.0166 GPRESSURE: 9107000 18.0012 -41.2754 -24.2859 -36.4221 50.4065 197.772 10.7485 82.7432 -69.8722 PRESSAVG: 9107000 17.2809 -9.19091 20.7713 -9.1909 1.10493 12.6097 20.7713 12.6096 -26.4132 GPRESSAVG: 9107000 17.6094 -9.05916 20.1413 -8.95354 0.987587 12.8585 20.8086 12.4455 -26.7185 TIMING: 9107000 CPU: 23931.1, 0.00255359/step Wall: 23931.1, 0.00255359/step, 0.633432 hours remaining, 211.261719 MB of memory in use. ENERGY: 9107000 638.4534 1873.8899 1784.4864 107.4863 -213453.5128 18321.0817 0.0000 0.0000 34542.6873 -156185.4279 299.0387 -190728.1152 -156097.2488 298.1922 -37.5685 -0.4882 562070.1805 -2.6758 -2.7072 PRESSURE: 9108000 -188.958 40.6639 -36.6229 40.6652 106.392 94.5357 -36.6229 94.5368 21.8657 GPRESSURE: 9108000 -205.265 -0.918867 -54.0758 51.0806 199.546 9.67459 -6.87849 94.9745 47.9635 PRESSAVG: 9108000 37.2178 -20.9609 -1.39315 -20.9608 10.4964 7.15348 -1.39316 7.15347 -30.9795 GPRESSAVG: 9108000 37.0486 -21.0134 -1.24238 -21.1599 10.6997 7.00987 -1.47673 7.36778 -30.8835 TIMING: 9108000 CPU: 23933.6, 0.00256091/step Wall: 23933.6, 0.00256091/step, 0.634536 hours remaining, 211.261719 MB of memory in use. ENERGY: 9108000 624.2778 1872.8874 1833.6836 111.8684 -213361.7018 18185.0317 0.0000 0.0000 34580.3666 -156153.5862 299.3649 -190733.9529 -156058.9904 298.2295 -20.2333 14.0816 560908.6927 5.5782 5.6216 LDB: ============= START OF LOAD BALANCING ============== 23937.7 LDB: ============== END OF LOAD BALANCING =============== 23937.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23937.7 LDB: ============= START OF LOAD BALANCING ============== 23937.9 LDB: Largest compute 5796 load 0.023911 is 20.0% of average load 0.119748 LDB: Average compute 0.001361 is 1.1% of average load 0.119748 LDB: TIME 23937.9 LOAD: AVG 0.119748 MAX 0.162047 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.453 MB LDB: TIME 23937.9 LOAD: AVG 0.119748 MAX 0.162047 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.711 MB LDB: TIME 23937.9 LOAD: AVG 0.119748 MAX 0.162047 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23937.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23937.9 PRESSURE: 9109000 -361.225 -225.178 -154.733 -225.18 18.6693 -6.9375 -154.732 -6.93643 -96.9962 GPRESSURE: 9109000 -320.116 -271.501 -63.2968 -157.129 48.7933 -9.67004 -164.071 -26.396 -64.7846 PRESSAVG: 9109000 23.6599 -12.8003 5.99196 -12.8003 -35.5659 26.7562 5.99197 26.7563 13.8868 GPRESSAVG: 9109000 23.6039 -12.8969 6.14331 -12.3078 -35.8008 26.3434 5.88889 26.8053 14.1675 TIMING: 9109000 CPU: 23936.2, 0.00257742/step Wall: 23936.2, 0.00257742/step, 0.637912 hours remaining, 210.414062 MB of memory in use. ENERGY: 9109000 647.3524 1904.6746 1876.4795 107.3659 -212781.3181 17886.4002 0.0000 0.0000 34600.8537 -155758.1918 299.5422 -190359.0454 -155659.1419 298.4708 -146.5172 -112.0358 559953.7896 0.6603 0.6569 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9110000 WRITING COORDINATES TO RESTART FILE AT STEP 9110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9110000 -303.299 -93.6409 -68.4236 -93.6407 -31.4795 56.3809 -68.4244 56.3808 -106.051 GPRESSURE: 9110000 -220.342 -18.994 -1.10418 -96.1857 -79.3261 17.027 -78.198 1.07897 -49.6518 PRESSAVG: 9110000 -28.8337 -34.1116 -4.42537 -34.1116 3.17917 -6.73349 -4.42536 -6.73346 15.7505 GPRESSAVG: 9110000 -28.7727 -33.7984 -4.53196 -34.5358 3.17306 -6.2949 -4.67919 -7.02961 15.6907 TIMING: 9110000 CPU: 23939, 0.00282048/step Wall: 23939, 0.00282048/step, 0.697284 hours remaining, 210.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9110000 634.1095 1861.5426 1843.9181 103.9315 -212612.3693 17805.3904 0.0000 0.0000 34614.6794 -155748.7977 299.6619 -190363.4771 -155652.0684 299.2353 -146.9432 -116.4399 563240.2351 -3.3014 -3.3030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9110000 PRESSURE: 9111000 -348.289 42.0578 -65.8405 42.0573 -220.109 100.537 -65.8405 100.536 -267.527 GPRESSURE: 9111000 -382.179 -47.8898 -21.3602 24.8464 -126.244 127.153 13.637 63.7962 -221.976 PRESSAVG: 9111000 4.99576 -29.2112 -20.6535 -29.2113 -3.44764 8.65448 -20.6535 8.65445 -4.20059 GPRESSAVG: 9111000 4.90112 -29.361 -20.5636 -29.1119 -3.48641 8.75943 -20.176 8.52578 -3.80608 TIMING: 9111000 CPU: 23941.6, 0.00257237/step Wall: 23941.6, 0.00257237/step, 0.635233 hours remaining, 210.464844 MB of memory in use. ENERGY: 9111000 641.0308 1835.9144 1852.7089 118.9281 -212372.7912 17689.5072 0.0000 0.0000 34497.7422 -155736.9596 298.6496 -190234.7018 -155640.1677 299.2471 -278.6418 -243.4663 563268.4969 -0.8842 -0.7971 PRESSURE: 9112000 -11.9805 200.213 57.476 200.214 -4.23175 118.536 57.477 118.536 204.896 GPRESSURE: 9112000 -6.20152 156.605 19.8338 169.537 76.1379 130.989 79.7791 98.2719 207.668 PRESSAVG: 9112000 25.2775 -11.573 15.7785 -11.573 -10.0197 20.8417 15.7785 20.8417 -7.68215 GPRESSAVG: 9112000 25.2833 -11.8081 15.6116 -12.0109 -10.0373 20.9127 16.1326 21.304 -8.06702 TIMING: 9112000 CPU: 23944.2, 0.00256284/step Wall: 23944.2, 0.00256284/step, 0.632166 hours remaining, 210.464844 MB of memory in use. ENERGY: 9112000 641.8441 1888.1621 1810.4918 105.3313 -212812.1842 18113.0213 0.0000 0.0000 34430.1815 -155823.1521 298.0647 -190253.3336 -155735.0811 299.6238 62.8945 92.5348 561960.7282 2.5252 2.3930 LDB: ============= START OF LOAD BALANCING ============== 23948.2 LDB: ============== END OF LOAD BALANCING =============== 23948.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23948.2 LDB: ============= START OF LOAD BALANCING ============== 23948.4 LDB: Largest compute 5796 load 0.024150 is 20.1% of average load 0.119866 LDB: Average compute 0.001361 is 1.1% of average load 0.119866 LDB: TIME 23948.5 LOAD: AVG 0.119866 MAX 0.162712 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.777 MB LDB: TIME 23948.5 LOAD: AVG 0.119866 MAX 0.162712 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.977 MB LDB: TIME 23948.5 LOAD: AVG 0.119866 MAX 0.162712 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23948.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23948.5 PRESSURE: 9113000 -114.099 -121.004 -36.4033 -121.004 52.8863 12.1806 -36.4045 12.1796 -93.9717 GPRESSURE: 9113000 -113.791 -1.67322 12.1495 -170.572 -13.8304 23.9012 -48.6937 44.0524 73.4449 PRESSAVG: 9113000 -39.5421 3.65466 -0.454443 3.6547 10.7908 19.2822 -0.454471 19.2822 22.6183 GPRESSAVG: 9113000 -39.5968 3.84947 -0.0579059 3.93471 10.6962 19.1571 -0.985998 19.1474 22.7841 TIMING: 9113000 CPU: 23946.7, 0.00257349/step Wall: 23946.7, 0.00257349/step, 0.63408 hours remaining, 210.375000 MB of memory in use. ENERGY: 9113000 621.0821 1926.1528 1827.3507 112.4369 -212799.8055 18180.8379 0.0000 0.0000 34377.0739 -155754.8712 297.6050 -190131.9451 -155661.9766 298.8511 -51.7283 -18.0590 563329.3263 -2.0443 -2.0388 PRESSURE: 9114000 -314.016 -59.5943 38.6872 -59.5952 -103.806 -78.8516 38.6868 -78.8526 -229.21 GPRESSURE: 9114000 -337.45 -74.7546 37.5387 7.27437 -2.68826 30.0429 15.7669 -34.0221 -204.76 PRESSAVG: 9114000 -9.74795 -4.46505 -19.6974 -4.46508 58.7403 8.06245 -19.6974 8.06246 -42.0526 GPRESSAVG: 9114000 -9.51236 -4.66065 -19.5555 -4.38834 58.5868 8.14443 -19.7022 8.18035 -42.1415 TIMING: 9114000 CPU: 23949.3, 0.00256313/step Wall: 23949.3, 0.00256313/step, 0.630815 hours remaining, 210.578125 MB of memory in use. ENERGY: 9114000 615.0947 1904.9101 1845.9292 112.6833 -212579.5182 17788.9916 0.0000 0.0000 34464.1533 -155847.7559 298.3588 -190311.9092 -155758.0012 298.6166 -215.6772 -181.6330 563052.0095 2.3133 2.3110 PRESSURE: 9115000 -3.35807 -60.0868 87.8042 -60.0849 128.722 -111.477 87.8036 -111.477 -281.439 GPRESSURE: 9115000 69.1165 -58.9954 65.7307 -75.1105 157.564 -41.6448 81.6136 -77.4132 -284.267 PRESSAVG: 9115000 -20.8559 -9.23802 11.758 -9.23799 11.4213 -4.99148 11.758 -4.9915 7.7745 GPRESSAVG: 9115000 -20.8557 -9.54187 11.5968 -9.13728 11.6463 -5.29823 11.763 -5.14885 7.74013 TIMING: 9115000 CPU: 23951.9, 0.00255777/step Wall: 23951.9, 0.00255777/step, 0.628784 hours remaining, 210.578125 MB of memory in use. ENERGY: 9115000 636.9179 1829.6902 1834.5082 116.7348 -212982.1345 18153.2752 0.0000 0.0000 34662.6764 -155748.3319 300.0775 -190411.0083 -155653.3316 298.8822 -52.0251 -19.1954 562551.2579 -0.5534 -0.4898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9115000 WRITING COORDINATES TO RESTART FILE AT STEP 9115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9116000 141.674 -99.5945 -200.694 -99.5937 199.339 -100.636 -200.694 -100.635 -138.699 GPRESSURE: 9116000 165.682 -45.879 -172.643 -71.3056 225.936 -23.0938 -220.975 -143.146 -92.2655 PRESSAVG: 9116000 16.5995 -13.2913 -3.76389 -13.2913 15.3896 3.55854 -3.76386 3.55862 -12.8896 GPRESSAVG: 9116000 16.442 -13.2262 -3.62038 -13.0665 15.4853 3.8122 -3.971 3.75418 -12.674 TIMING: 9116000 CPU: 23954.5, 0.00265047/step Wall: 23954.5, 0.00265047/step, 0.650837 hours remaining, 210.578125 MB of memory in use. ENERGY: 9116000 646.5583 1893.5754 1805.2293 106.0351 -213429.5295 18350.7219 0.0000 0.0000 34809.1744 -155818.2350 301.3457 -190627.4094 -155716.2142 299.1584 67.4380 99.7841 560496.9750 6.3665 6.4178 LDB: ============= START OF LOAD BALANCING ============== 23958.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23958.5 LDB: =============== DONE WITH MIGRATION ================ 23958.5 LDB: ============= START OF LOAD BALANCING ============== 23958.8 LDB: Largest compute 5796 load 0.023862 is 19.9% of average load 0.119737 LDB: Average compute 0.001360 is 1.1% of average load 0.119737 LDB: TIME 23958.8 LOAD: AVG 0.119737 MAX 0.161285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.074 MB LDB: TIME 23958.8 LOAD: AVG 0.119737 MAX 0.161285 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 23958.8 LOAD: AVG 0.119737 MAX 0.161285 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23958.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23958.8 PRESSURE: 9117000 80.6796 36.162 34.644 36.1622 -79.6634 -199.465 34.645 -199.464 -152.266 GPRESSURE: 9117000 93.9575 -8.80228 77.7905 0.70027 -79.0378 -237.555 -22.809 -148.915 -73.0499 PRESSAVG: 9117000 9.79751 -0.526915 -0.534675 -0.526905 23.995 12.1127 -0.534639 12.1127 -35.6077 GPRESSAVG: 9117000 9.75709 -0.504362 -0.519339 -0.950621 24.0073 12.0259 -0.728375 11.7977 -35.5548 TIMING: 9117000 CPU: 23957.1, 0.00257198/step Wall: 23957.1, 0.00257198/step, 0.630849 hours remaining, 211.335938 MB of memory in use. ENERGY: 9117000 645.2053 1892.9166 1835.7477 103.5515 -213075.5618 18183.7614 0.0000 0.0000 34516.3446 -155898.0347 298.8106 -190414.3793 -155815.6122 299.1060 -50.4165 -19.3767 564194.3700 -0.6051 -0.5968 PRESSURE: 9118000 89.776 -92.2187 -94.4039 -92.2179 -138.777 -70.632 -94.4043 -70.6304 -101.735 GPRESSURE: 9118000 99.885 -67.5373 -111.808 -151.896 -62.573 -64.0812 -45.6515 -90.8857 -95.4887 PRESSAVG: 9118000 -4.64749 -34.473 6.80811 -34.473 12.8887 -35.1158 6.80812 -35.1158 -17.1556 GPRESSAVG: 9118000 -4.68228 -34.5706 6.42497 -34.0224 12.7929 -35.2089 7.46703 -34.8646 -17.2698 TIMING: 9118000 CPU: 23959.6, 0.0025624/step Wall: 23959.6, 0.0025624/step, 0.627787 hours remaining, 211.335938 MB of memory in use. ENERGY: 9118000 654.5328 1955.5952 1857.2671 110.8131 -213258.9420 18266.5845 0.0000 0.0000 34599.4103 -155814.7390 299.5298 -190414.1493 -155723.1875 299.2513 -50.2452 -19.3922 562701.3821 -2.9715 -3.0531 PRESSURE: 9119000 -314.177 21.9046 56.1237 21.9036 -149.944 68.7977 56.1237 68.7982 -280.569 GPRESSURE: 9119000 -233.83 -44.2977 67.211 37.1758 -122.135 70.2143 99.5107 56.0472 -286.833 PRESSAVG: 9119000 -11.2461 11.2094 0.767486 11.2094 20.5578 -22.7882 0.767478 -22.7882 -12.7616 GPRESSAVG: 9119000 -11.2063 11.4219 0.458645 10.9948 20.548 -22.5898 0.204395 -22.8063 -12.5304 TIMING: 9119000 CPU: 23962.2, 0.00256406/step Wall: 23962.2, 0.00256406/step, 0.627483 hours remaining, 211.335938 MB of memory in use. ENERGY: 9119000 644.8594 1867.6910 1837.8918 99.1837 -212662.7873 18045.3526 0.0000 0.0000 34190.9672 -155976.8416 295.9938 -190167.8088 -155888.5444 299.3179 -248.2301 -214.2658 563543.0382 -1.1500 -1.0629 PRESSURE: 9120000 9.81058 9.97525 213.516 9.97448 -66.465 -109.747 213.517 -109.747 -110.37 GPRESSURE: 9120000 46.5916 -62.0748 157.472 84.243 1.92391 -79.569 283.798 -124.29 -114.574 PRESSAVG: 9120000 30.9342 2.0693 -24.6289 2.06932 -0.706426 -12.2227 -24.6289 -12.2227 -44.3754 GPRESSAVG: 9120000 30.5508 2.15557 -24.4685 2.21409 -0.483942 -12.3368 -24.3276 -12.1375 -44.5224 TIMING: 9120000 CPU: 23964.8, 0.00256317/step Wall: 23964.8, 0.00256317/step, 0.626553 hours remaining, 211.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9120000 612.6694 1876.1606 1833.7006 113.1353 -213263.3476 18281.3959 0.0000 0.0000 34474.1761 -156072.1098 298.4456 -190546.2859 -155976.3831 298.2293 -55.6748 -22.0196 562498.3100 -4.7158 -4.8185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9120000 WRITING COORDINATES TO RESTART FILE AT STEP 9120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23970.8 LDB: ============== END OF LOAD BALANCING =============== 23970.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23970.8 LDB: ============= START OF LOAD BALANCING ============== 23971.1 LDB: Largest compute 5796 load 0.020668 is 17.3% of average load 0.119784 LDB: Average compute 0.001358 is 1.1% of average load 0.119784 LDB: TIME 23971.1 LOAD: AVG 0.119784 MAX 0.161629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 23971.1 LOAD: AVG 0.119784 MAX 0.161629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 23971.1 LOAD: AVG 0.119784 MAX 0.161629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: ============== END OF LOAD BALANCING =============== 23971.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23971.1 PRESSURE: 9121000 -159.163 -76.5896 -30.2671 -76.5911 73.1313 17.723 -30.267 17.7228 -39.9437 GPRESSURE: 9121000 -114.064 -64.8626 15.8548 -103.467 92.2887 7.06826 -24.868 66.2843 -14.9754 PRESSAVG: 9121000 -12.8731 -38.5263 -10.917 -38.5263 5.44462 -4.86502 -10.9169 -4.86503 4.45062 GPRESSAVG: 9121000 -12.921 -38.6615 -10.7196 -38.5505 5.47157 -4.92779 -10.8626 -4.82282 4.14529 TIMING: 9121000 CPU: 23969.4, 0.00461328/step Wall: 23969.4, 0.00461328/step, 1.12641 hours remaining, 211.003906 MB of memory in use. ENERGY: 9121000 652.7107 1820.1557 1826.1010 98.4980 -213195.5070 18289.9673 0.0000 0.0000 34544.3716 -155963.7028 299.0533 -190508.0743 -155878.6927 297.6840 -41.9918 -12.2503 562695.0190 -0.9926 -1.1014 PRESSURE: 9122000 -224.82 -68.8717 -52.0784 -68.8721 119.003 13.4153 -52.0786 13.4155 -40.0918 GPRESSURE: 9122000 -194.843 -57.2308 -114.387 -82.4358 152.924 -56.6015 -69.8739 28.416 -2.9495 PRESSAVG: 9122000 -79.7477 19.5024 -29.7121 19.5024 7.39962 -8.97291 -29.7121 -8.97292 60.2706 GPRESSAVG: 9122000 -79.7717 19.3218 -29.4051 19.5088 7.17787 -8.79645 -30.2756 -9.22285 60.4152 TIMING: 9122000 CPU: 23972, 0.00257039/step Wall: 23972, 0.00257039/step, 0.62689 hours remaining, 211.207031 MB of memory in use. ENERGY: 9122000 641.7235 1885.0194 1840.3454 109.2413 -212897.2161 18189.3062 0.0000 0.0000 34441.0022 -155790.5781 298.1584 -190231.5803 -155697.2363 299.4796 -48.6363 -14.9562 561470.5227 -4.0258 -4.0596 PRESSURE: 9123000 231.498 25.1088 40.3218 25.1088 215.804 -149.652 40.322 -149.651 -314.849 GPRESSURE: 9123000 221.494 13.7525 44.8393 117.901 197.767 -96.3805 -41.3556 -143.48 -183.224 PRESSAVG: 9123000 -42.0071 -7.23814 8.83821 -7.23814 13.8765 -22.121 8.8382 -22.121 22.3697 GPRESSAVG: 9123000 -41.8021 -6.83841 8.62148 -7.471 13.8283 -22.6628 9.37212 -21.8558 22.2451 TIMING: 9123000 CPU: 23974.5, 0.00255972/step Wall: 23974.5, 0.00255972/step, 0.623576 hours remaining, 211.207031 MB of memory in use. ENERGY: 9123000 608.7310 1962.9289 1854.8537 104.1640 -212861.2742 18268.4213 0.0000 0.0000 34494.7990 -155567.3763 298.6241 -190062.1752 -155469.1376 299.6533 44.1508 78.6790 562978.5752 -1.9203 -1.9096 PRESSURE: 9124000 -98.3682 37.2408 3.01963 37.241 38.9086 21.24 3.02006 21.2407 -374.782 GPRESSURE: 9124000 -15.9769 63.5394 60.852 73.8051 46.4753 58.9441 2.5204 31.1125 -362.294 PRESSAVG: 9124000 0.932258 15.8454 4.6312 15.8454 31.8611 8.09248 4.63121 8.09248 -34.5124 GPRESSAVG: 9124000 0.76926 15.8034 4.46998 15.8786 31.9841 8.53832 4.89861 8.05364 -34.4913 TIMING: 9124000 CPU: 23977.1, 0.00256543/step Wall: 23977.1, 0.00256543/step, 0.624255 hours remaining, 211.207031 MB of memory in use. ENERGY: 9124000 638.2278 1905.1406 1817.3780 107.3866 -212881.3730 18022.4395 0.0000 0.0000 34581.4649 -155809.3356 299.3744 -190390.8005 -155703.6833 299.7581 -144.7471 -110.5986 562344.7793 -0.5730 -0.5793 LDB: ============= START OF LOAD BALANCING ============== 23981.1 LDB: ============== END OF LOAD BALANCING =============== 23981.1 LDB: =============== DONE WITH MIGRATION ================ 23981.1 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23981.4 LDB: Largest compute 5796 load 0.022182 is 18.5% of average load 0.119875 LDB: Average compute 0.001364 is 1.1% of average load 0.119875 LDB: TIME 23981.4 LOAD: AVG 0.119875 MAX 0.164062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.523 MB LDB: TIME 23981.4 LOAD: AVG 0.119875 MAX 0.164062 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: TIME 23981.4 LOAD: AVG 0.119875 MAX 0.164062 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: ============== END OF LOAD BALANCING =============== 23981.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23981.4 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9125000 WRITING COORDINATES TO RESTART FILE AT STEP 9125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9125000 268.597 -130.638 155.052 -130.638 -0.872395 -3.00781 155.051 -3.00821 110.796 GPRESSURE: 9125000 310.36 -123.213 116.329 -59.9097 51.2121 -13.7913 171.981 -35.8943 136.759 PRESSAVG: 9125000 24.1827 -16.353 14.7727 -16.353 -3.30019 8.52144 14.7727 8.52145 -1.55129 GPRESSAVG: 9125000 24.0937 -16.0208 14.5674 -16.5798 -3.27639 8.49689 14.4829 8.4487 -1.54593 TIMING: 9125000 CPU: 23979.7, 0.00259567/step Wall: 23979.7, 0.00259567/step, 0.630892 hours remaining, 210.781250 MB of memory in use. ENERGY: 9125000 607.1198 1869.9480 1829.1236 105.0991 -213157.0588 18412.1414 0.0000 0.0000 34569.2782 -155764.3486 299.2689 -190333.6268 -155660.8726 299.4391 126.1734 166.1105 561960.5901 6.4437 6.4238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9125000 PRESSURE: 9126000 -196.327 -69.1815 -49.4035 -69.1809 -131.636 38.5691 -49.4035 38.5687 -159.173 GPRESSURE: 9126000 -201.113 -141.631 -134.008 40.9818 -5.30319 35.7267 -25.6293 87.0352 -176.992 PRESSAVG: 9126000 8.79266 -31.1784 -11.275 -31.1783 32.5881 31.6446 -11.275 31.6446 -24.9517 GPRESSAVG: 9126000 8.91411 -31.5951 -10.8904 -31.3979 32.5063 31.7058 -11.5573 31.8259 -24.8304 TIMING: 9126000 CPU: 23982.2, 0.002557/step Wall: 23982.2, 0.002557/step, 0.620782 hours remaining, 210.781250 MB of memory in use. ENERGY: 9126000 650.1231 1870.6367 1831.2150 114.0290 -213072.6392 18055.4249 0.0000 0.0000 34701.3096 -155849.9008 300.4119 -190551.2105 -155755.8914 299.1638 -162.3788 -127.8030 560883.9032 5.4763 5.5300 PRESSURE: 9127000 -206.212 108.084 -33.3243 108.085 -172.646 -182.101 -33.3235 -182.101 -181.11 GPRESSURE: 9127000 -188.071 128.926 -45.3339 79.9915 -125.969 -193.076 -5.78987 -226.243 -155.115 PRESSAVG: 9127000 -3.07738 -31.6685 10.2104 -31.6685 11.0441 5.99757 10.2104 5.99754 4.15095 GPRESSAVG: 9127000 -3.08089 -31.368 9.96566 -31.5912 11.1379 5.92592 10.2035 5.65915 3.98184 TIMING: 9127000 CPU: 23984.8, 0.00256479/step Wall: 23984.8, 0.00256479/step, 0.621962 hours remaining, 210.781250 MB of memory in use. ENERGY: 9127000 677.5902 1903.8839 1811.4387 108.0038 -212534.0533 17687.6091 0.0000 0.0000 34606.0136 -155739.5140 299.5869 -190345.5276 -155646.4396 298.9416 -186.6561 -156.3848 560900.9516 4.0392 4.0130 PRESSURE: 9128000 -65.0291 135.348 50.8069 135.349 69.8688 26.8957 50.807 26.8961 115.199 GPRESSURE: 9128000 -15.5137 210.522 17.7029 82.7584 51.807 52.9948 -0.245816 10.6484 195.844 PRESSAVG: 9128000 7.20236 -9.09736 11.9202 -9.09734 -34.3298 -1.69213 11.9202 -1.69215 36.731 GPRESSAVG: 9128000 7.35291 -9.30911 12.0387 -9.23088 -34.2806 -2.26081 12.0215 -1.44596 36.9554 TIMING: 9128000 CPU: 23987.4, 0.00256616/step Wall: 23987.4, 0.00256616/step, 0.621582 hours remaining, 210.781250 MB of memory in use. ENERGY: 9128000 642.0338 1906.4512 1800.1007 114.8344 -212828.3490 18261.8502 0.0000 0.0000 34658.9915 -155444.0872 300.0456 -190103.0788 -155354.4828 299.9458 40.0128 77.3791 562042.8619 3.2012 3.3426 LDB: ============= START OF LOAD BALANCING ============== 23991.4 LDB: ============== END OF LOAD BALANCING =============== 23991.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23991.4 LDB: ============= START OF LOAD BALANCING ============== 23991.6 LDB: Largest compute 5796 load 0.022725 is 19.0% of average load 0.119905 LDB: Average compute 0.001362 is 1.1% of average load 0.119905 LDB: TIME 23991.6 LOAD: AVG 0.119905 MAX 0.163484 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 23991.6 LOAD: AVG 0.119905 MAX 0.163484 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 23991.6 LOAD: AVG 0.119905 MAX 0.163484 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23991.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23991.7 PRESSURE: 9129000 -14.5122 181.298 78.6933 181.298 -213.25 19.5939 78.6939 19.5945 -92.5231 GPRESSURE: 9129000 -11.6151 107.609 73.8917 105.286 -147.042 88.321 32.7525 -10.9801 -57.81 PRESSAVG: 9129000 -36.2857 24.211 27.6613 24.211 -15.9582 -15.3957 27.6613 -15.3957 42.4665 GPRESSAVG: 9129000 -35.9787 24.3273 27.4743 24.1112 -15.9217 -15.377 27.8959 -15.437 42.285 TIMING: 9129000 CPU: 23989.9, 0.00257087/step Wall: 23989.9, 0.00257087/step, 0.622007 hours remaining, 210.578125 MB of memory in use. ENERGY: 9129000 622.1949 1884.0151 1851.1675 106.1049 -212168.6056 17890.3146 0.0000 0.0000 34561.9793 -155252.8293 299.2057 -189814.8086 -155150.5020 300.1345 -106.7618 -72.1558 563278.4512 -3.2591 -3.2051 PRESSURE: 9130000 -202.841 -102.447 -14.5613 -102.447 20.6672 264.434 -14.5608 264.435 239.098 GPRESSURE: 9130000 -124.96 -116.855 -45.7351 -95.5128 -1.49271 250.497 -21.3044 288.276 270.806 PRESSAVG: 9130000 -28.1806 -2.44823 21.6947 -2.44825 38.7723 21.0366 21.6947 21.0366 -18.0252 GPRESSAVG: 9130000 -28.4742 -2.43582 22.2281 -2.3179 38.6903 21.2191 21.5605 21.0194 -17.8589 TIMING: 9130000 CPU: 23992.5, 0.00255838/step Wall: 23992.5, 0.00255838/step, 0.618275 hours remaining, 210.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9130000 666.8481 1967.7634 1818.7523 101.1746 -212871.6241 18073.6655 0.0000 0.0000 34512.8410 -155730.5792 298.7803 -190243.4202 -155634.2004 299.9852 18.9746 48.1177 561203.6801 -2.4778 -2.5476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9130000 WRITING COORDINATES TO RESTART FILE AT STEP 9130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9131000 -70.341 -52.6853 45.5859 -52.6865 -210.394 5.526 45.5867 5.52461 -163.726 GPRESSURE: 9131000 -10.1006 -11.7683 71.5172 -69.6048 -245.242 30.3261 -52.9967 23.9651 -91.7838 PRESSAVG: 9131000 4.89827 -1.61422 5.85824 -1.61422 -47.6341 6.46479 5.85822 6.46482 34.8303 GPRESSAVG: 9131000 5.1371 -2.06335 5.29892 -1.58207 -47.4785 6.15945 6.54831 5.99988 34.6312 TIMING: 9131000 CPU: 23995.1, 0.00262446/step Wall: 23995.1, 0.00262446/step, 0.633516 hours remaining, 210.781250 MB of memory in use. ENERGY: 9131000 653.3195 1891.2959 1839.2488 105.4023 -212695.1502 18064.4048 0.0000 0.0000 34389.6434 -155751.8354 297.7138 -190141.4788 -155650.6764 299.6177 -148.1536 -115.7088 562139.7514 -2.6352 -2.5701 PRESSURE: 9132000 19.8916 102.158 29.1884 102.157 -37.3407 56.7527 29.1897 56.7539 -6.80484 GPRESSURE: 9132000 119.277 124.259 19.8475 105.268 -50.697 60.7242 76.5366 43.4926 11.8457 PRESSAVG: 9132000 17.1442 6.22731 8.92202 6.22733 -25.0517 2.43929 8.92202 2.43926 -0.790584 GPRESSAVG: 9132000 17.0055 6.06304 9.56202 6.6131 -24.9031 2.64182 8.47014 2.80578 -0.668873 TIMING: 9132000 CPU: 23997.7, 0.00256665/step Wall: 23997.7, 0.00256665/step, 0.618849 hours remaining, 210.781250 MB of memory in use. ENERGY: 9132000 630.7303 1883.8597 1814.1157 100.6733 -212904.7724 18337.3910 0.0000 0.0000 34605.7468 -155532.2556 299.5846 -190138.0024 -155449.0580 299.2421 -8.0846 26.8086 561598.7425 -2.8994 -2.8555 LDB: ============= START OF LOAD BALANCING ============== 24001.7 LDB: ============== END OF LOAD BALANCING =============== 24001.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24001.7 LDB: ============= START OF LOAD BALANCING ============== 24002 LDB: Largest compute 5796 load 0.023691 is 19.8% of average load 0.119813 LDB: Average compute 0.001362 is 1.1% of average load 0.119813 LDB: TIME 24002 LOAD: AVG 0.119813 MAX 0.165777 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 24002 LOAD: AVG 0.119813 MAX 0.165777 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 24002 LOAD: AVG 0.119813 MAX 0.165777 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: ============== END OF LOAD BALANCING =============== 24002 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24002 PRESSURE: 9133000 -188.58 19.0031 23.1169 19.0041 -69.5089 73.0132 23.1173 73.0127 -64.3987 GPRESSURE: 9133000 -144.01 48.4389 20.3342 -81.8381 -58.8494 114.861 -68.631 -46.0553 -31.9539 PRESSAVG: 9133000 -8.52293 -11.7895 -36.4791 -11.7896 -23.0247 5.56465 -36.4791 5.56464 17.0194 GPRESSAVG: 9133000 -8.54701 -11.364 -36.4933 -12.2122 -22.9192 5.59064 -36.4884 5.92351 17.0688 TIMING: 9133000 CPU: 24000.3, 0.00258109/step Wall: 24000.3, 0.00258109/step, 0.621613 hours remaining, 211.089844 MB of memory in use. ENERGY: 9133000 623.7016 1896.0329 1854.6009 99.4119 -213339.9288 18251.6003 0.0000 0.0000 34475.1214 -156139.4598 298.4538 -190614.5813 -156043.1795 298.7373 -107.4960 -78.2711 562126.9327 -4.8427 -4.7991 PRESSURE: 9134000 232.747 20.6738 167.139 20.6726 150.248 -16.5692 167.14 -16.5695 54.0655 GPRESSURE: 9134000 258.004 27.2138 199.341 -34.5565 213.066 -47.9817 103.162 22.1067 61.8014 PRESSAVG: 9134000 4.08507 -25.1711 -2.09375 -25.1712 21.8442 18.152 -2.09376 18.152 12.0855 GPRESSAVG: 9134000 4.06456 -25.0602 -2.28851 -25.3286 21.672 17.8231 -1.1361 17.9729 11.8824 TIMING: 9134000 CPU: 24002.8, 0.00256235/step Wall: 24002.8, 0.00256235/step, 0.616387 hours remaining, 211.089844 MB of memory in use. ENERGY: 9134000 651.9836 1889.2804 1831.1795 96.7679 -213920.6667 18643.0952 0.0000 0.0000 34743.4779 -156064.8823 300.7770 -190808.3601 -155972.6583 298.2591 145.6866 177.6240 561167.3719 12.6716 12.5396 PRESSURE: 9135000 -264.253 -2.59518 -13.5116 -2.59526 -174.971 -65.2577 -13.5113 -65.2585 -4.26864 GPRESSURE: 9135000 -212.442 77.2618 -78.181 59.2007 -122.193 -21.7039 29.7219 -70.9517 -2.13634 PRESSAVG: 9135000 -7.92911 7.6062 18.4365 7.60622 11.7244 19.7428 18.4365 19.7428 6.13868 GPRESSAVG: 9135000 -8.31495 7.47623 18.4821 7.7677 11.7343 19.9279 18.1319 19.4685 6.14538 TIMING: 9135000 CPU: 24005.4, 0.00256816/step Wall: 24005.4, 0.00256816/step, 0.617071 hours remaining, 211.089844 MB of memory in use. ENERGY: 9135000 647.4143 1929.3186 1837.0556 109.9046 -212420.8146 17896.0380 0.0000 0.0000 34268.6263 -155732.4572 296.6661 -190001.0835 -155644.9916 298.6906 -147.8306 -112.2569 561746.5986 3.3113 3.1882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9135000 WRITING COORDINATES TO RESTART FILE AT STEP 9135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9136000 -285.964 -130.355 -79.4693 -130.354 -47.0541 -18.9072 -79.4688 -18.9074 -181.918 GPRESSURE: 9136000 -269.185 -178.249 6.07047 -69.7585 -21.406 -151.507 -111.919 40.3889 -119.373 PRESSAVG: 9136000 -22.2656 -32.8186 14.9571 -32.8186 29.4214 12.8469 14.9571 12.8469 -4.46442 GPRESSAVG: 9136000 -22.0929 -32.921 15.0975 -32.4435 28.9257 12.6353 14.9544 12.7106 -4.45437 TIMING: 9136000 CPU: 24008, 0.00259683/step Wall: 24008, 0.00259683/step, 0.62324 hours remaining, 211.089844 MB of memory in use. ENERGY: 9136000 646.0744 1922.6130 1834.6879 109.8020 -212965.5966 18131.2493 0.0000 0.0000 34602.7698 -155718.4002 299.5588 -190321.1700 -155619.4898 299.0038 -171.6457 -136.6548 563163.2592 0.8971 0.7928 LDB: ============= START OF LOAD BALANCING ============== 24012 LDB: ============== END OF LOAD BALANCING =============== 24012 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24012 LDB: ============= START OF LOAD BALANCING ============== 24012.3 LDB: Largest compute 5796 load 0.023977 is 20.0% of average load 0.119887 LDB: Average compute 0.001363 is 1.1% of average load 0.119887 LDB: TIME 24012.3 LOAD: AVG 0.119887 MAX 0.163767 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24012.3 LOAD: AVG 0.119887 MAX 0.163767 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 24012.3 LOAD: AVG 0.119887 MAX 0.163767 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24012.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24012.3 PRESSURE: 9137000 296.434 -5.83602 -163.397 -5.83556 -279.064 50.5389 -163.397 50.5392 -84.3008 GPRESSURE: 9137000 286.348 -81.7216 -88.8627 -19.8805 -180.124 11.9798 -222.622 -51.6881 -64.3906 PRESSAVG: 9137000 -9.68033 -14.9571 -21.8212 -14.9571 -5.4098 5.82553 -21.8212 5.82553 26.5935 GPRESSAVG: 9137000 -9.63001 -15.0566 -21.7173 -15.5538 -5.15839 5.89729 -21.7705 5.20162 26.4117 TIMING: 9137000 CPU: 24010.6, 0.0025906/step Wall: 24010.6, 0.0025906/step, 0.621024 hours remaining, 210.578125 MB of memory in use. ENERGY: 9137000 665.2405 1838.2811 1817.6335 105.2183 -213142.3378 18242.6296 0.0000 0.0000 34696.3800 -155776.9548 300.3692 -190473.3348 -155673.5795 299.5950 -22.3104 13.9445 562841.4702 3.8345 3.8744 PRESSURE: 9138000 211.727 -95.5324 12.3063 -95.5326 -77.0057 52.2461 12.3051 52.2448 -194.484 GPRESSURE: 9138000 201.04 -71.7245 -59.7671 -113.537 -47.5874 -17.943 87.767 81.4788 -105.506 PRESSAVG: 9138000 5.49988 -3.93603 -20.6909 -3.93609 -12.3697 -0.121271 -20.6909 -0.121273 10.7535 GPRESSAVG: 9138000 5.60743 -3.76933 -21.1582 -3.59384 -12.3953 -0.0860856 -20.5407 0.332176 10.9224 TIMING: 9138000 CPU: 24013.2, 0.00256935/step Wall: 24013.2, 0.00256935/step, 0.615216 hours remaining, 210.578125 MB of memory in use. ENERGY: 9138000 612.4307 1855.0824 1839.2520 116.6901 -213002.7381 18319.0388 0.0000 0.0000 34311.9729 -155948.2711 297.0414 -190260.2440 -155858.6584 298.7346 -19.9209 15.9820 563711.4708 1.2946 1.3782 PRESSURE: 9139000 71.0831 -40.3227 -101.505 -40.3225 36.6737 -38.8866 -101.505 -38.8866 -187.767 GPRESSURE: 9139000 89.0874 -40.853 -191.114 79.7478 52.5225 -47.7279 -72.9998 -79.8568 -115.251 PRESSAVG: 9139000 19.7557 26.5798 4.96414 26.5798 -50.0967 -1.31189 4.9641 -1.31189 26.9464 GPRESSAVG: 9139000 19.7648 26.5288 5.17753 26.2453 -50.0131 -1.61384 4.81802 -0.98926 26.8723 TIMING: 9139000 CPU: 24015.7, 0.00256869/step Wall: 24015.7, 0.00256869/step, 0.614345 hours remaining, 210.578125 MB of memory in use. ENERGY: 9139000 667.6467 1862.5927 1841.3093 118.5743 -213247.0158 18317.6420 0.0000 0.0000 34364.3981 -156074.8528 297.4952 -190439.2508 -155984.3909 298.7955 -26.6700 8.7862 560716.8129 -1.1316 -1.1253 PRESSURE: 9140000 -297.342 51.1963 27.758 51.1961 -157.956 -220.737 27.7568 -220.738 -185.991 GPRESSURE: 9140000 -255.204 27.2643 -24.4362 80.7173 -160.303 -174.861 36.2142 -210.34 -136.273 PRESSAVG: 9140000 17.2629 16.6132 3.63991 16.6131 -20.1641 -15.5118 3.63991 -15.5118 21.9392 GPRESSAVG: 9140000 17.218 16.4685 3.75872 16.2273 -20.1236 -15.1196 3.60129 -15.4195 22.2449 TIMING: 9140000 CPU: 24018.3, 0.00257895/step Wall: 24018.3, 0.00257895/step, 0.616083 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9140000 630.6026 1908.8261 1834.4502 109.9250 -212513.4476 17756.8856 0.0000 0.0000 34453.4712 -155819.2869 298.2663 -190272.7581 -155727.3431 298.7963 -213.7629 -183.9266 561613.6551 6.3460 6.4464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9140000 WRITING COORDINATES TO RESTART FILE AT STEP 9140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24022.3 LDB: ============== END OF LOAD BALANCING =============== 24022.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24022.3 LDB: ============= START OF LOAD BALANCING ============== 24022.6 LDB: Largest compute 5796 load 0.024833 is 20.7% of average load 0.119847 LDB: Average compute 0.001360 is 1.1% of average load 0.119847 LDB: TIME 24022.6 LOAD: AVG 0.119847 MAX 0.160883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.051 MB LDB: TIME 24022.6 LOAD: AVG 0.119847 MAX 0.160883 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: TIME 24022.6 LOAD: AVG 0.119847 MAX 0.160883 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: ============== END OF LOAD BALANCING =============== 24022.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24022.6 PRESSURE: 9141000 -168.91 94.5618 6.25015 94.5609 211.723 13.9545 6.25014 13.9537 14.8215 GPRESSURE: 9141000 -119.935 62.2143 -12.6874 186.265 232.528 -18.896 -5.30123 24.1394 34.3231 PRESSAVG: 9141000 -36.2634 16.835 -12.3518 16.835 -4.23765 18.9819 -12.3518 18.9819 26.5915 GPRESSAVG: 9141000 -36.2341 16.5483 -12.5692 17.3445 -4.30697 19.2838 -12.2231 18.4937 26.5492 TIMING: 9141000 CPU: 24020.9, 0.00259435/step Wall: 24020.9, 0.00259435/step, 0.619041 hours remaining, 210.835938 MB of memory in use. ENERGY: 9141000 599.2632 1928.4188 1814.8686 107.4295 -213117.6861 18086.9746 0.0000 0.0000 34734.6357 -155846.0957 300.7004 -190580.7313 -155747.3628 298.7532 19.2118 48.9719 562019.4036 -4.6365 -4.6639 PRESSURE: 9142000 158.668 -74.5661 -185.629 -74.5672 56.8145 22.03 -185.629 22.031 237.61 GPRESSURE: 9142000 220.387 -104.84 -137.371 -89.4014 75.1449 2.05643 -197.088 4.39302 259.395 PRESSAVG: 9142000 48.6703 9.03076 -17.5554 9.03076 -33.8087 -9.07575 -17.5554 -9.07575 -12.74 GPRESSAVG: 9142000 48.8095 9.05052 -17.2305 8.96003 -33.6951 -9.12889 -17.5295 -8.98764 -13.0343 TIMING: 9142000 CPU: 24023.5, 0.00256264/step Wall: 24023.5, 0.00256264/step, 0.610762 hours remaining, 210.906250 MB of memory in use. ENERGY: 9142000 705.4347 1811.6790 1857.8713 111.3242 -213578.7939 18576.2536 0.0000 0.0000 34845.6472 -155670.5838 301.6614 -190516.2310 -155578.7646 299.2691 151.0306 184.9756 561487.5927 0.7072 0.6934 PRESSURE: 9143000 -224.684 3.68747 -19.2795 3.6872 -145.437 -51.9535 -19.2786 -51.9549 -2.69136 GPRESSURE: 9143000 -171.297 114.34 -76.2585 -126.156 -163.266 27.4526 -15.4438 -88.5362 54.7737 PRESSAVG: 9143000 18.6688 28.3933 -16.016 28.3933 -4.45822 9.13809 -16.0161 9.13806 -10.9822 GPRESSAVG: 9143000 18.6053 28.6549 -16.787 28.4997 -4.4578 8.68632 -16.0738 8.98797 -10.9678 TIMING: 9143000 CPU: 24026, 0.00256104/step Wall: 24026, 0.00256104/step, 0.609671 hours remaining, 210.906250 MB of memory in use. ENERGY: 9143000 633.2758 1868.1973 1828.2632 104.0177 -212522.6513 17926.0263 0.0000 0.0000 34589.7623 -155573.1087 299.4462 -190162.8710 -155477.4021 299.3481 -124.2709 -93.2632 562145.2909 1.0761 1.0599 PRESSURE: 9144000 167.227 -102.412 1.85147 -102.411 86.964 188.889 1.85084 188.89 22.5791 GPRESSURE: 9144000 221.259 -24.8026 28.0111 -155.758 162.413 248.335 35.5829 121.337 3.30501 PRESSAVG: 9144000 -8.47246 -1.91251 23.9573 -1.91255 6.46505 20.6509 23.9573 20.6509 -1.7095 GPRESSAVG: 9144000 -8.5756 -2.32942 24.503 -2.07363 6.52726 20.6293 23.8229 20.7541 -1.60931 TIMING: 9144000 CPU: 24028.6, 0.00256734/step Wall: 24028.6, 0.00256734/step, 0.610456 hours remaining, 210.906250 MB of memory in use. ENERGY: 9144000 607.5028 1901.0082 1847.5634 113.3689 -212691.6991 18165.3466 0.0000 0.0000 34578.0116 -155478.8976 299.3445 -190056.9092 -155380.8893 299.9245 92.2568 128.9923 561769.9900 -1.2390 -1.2192 LDB: ============= START OF LOAD BALANCING ============== 24032.6 LDB: ============== END OF LOAD BALANCING =============== 24032.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24032.6 LDB: ============= START OF LOAD BALANCING ============== 24032.9 LDB: Largest compute 5796 load 0.024544 is 20.5% of average load 0.119741 LDB: Average compute 0.001367 is 1.1% of average load 0.119741 LDB: TIME 24032.9 LOAD: AVG 0.119741 MAX 0.162338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.402 MB LDB: TIME 24032.9 LOAD: AVG 0.119741 MAX 0.162338 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 24032.9 LOAD: AVG 0.119741 MAX 0.162338 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 24032.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24032.9 PRESSURE: 9145000 -185.249 11.1074 -59.5386 11.1077 -69.8101 -19.7213 -59.5385 -19.7215 38.7193 GPRESSURE: 9145000 -196.709 78.4909 -83.279 -31.3884 -14.3551 -11.1171 -76.0851 -11.4883 77.5215 PRESSAVG: 9145000 29.7812 -19.5709 -10.4392 -19.5709 23.5196 5.35327 -10.4392 5.35329 -52.3592 GPRESSAVG: 9145000 29.7482 -19.1065 -10.2452 -19.2022 23.3759 5.54908 -10.1109 5.57873 -52.2341 TIMING: 9145000 CPU: 24031.2, 0.00258266/step Wall: 24031.2, 0.00258266/step, 0.613381 hours remaining, 212.093750 MB of memory in use. ENERGY: 9145000 658.8386 1896.4435 1842.0499 113.2314 -212748.3522 18113.9849 0.0000 0.0000 34406.9603 -155716.8435 297.8637 -190123.8038 -155623.9759 299.5546 -72.1133 -44.5143 564892.2362 0.3139 0.2967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9145000 WRITING COORDINATES TO RESTART FILE AT STEP 9145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9146000 48.3684 74.9721 6.80965 74.9722 213.4 124.234 6.80974 124.234 -229.901 GPRESSURE: 9146000 55.674 29.3842 -75.6736 175.59 243.2 58.6529 75.0871 149.004 -162.664 PRESSAVG: 9146000 -14.8864 36.0488 6.3759 36.0488 12.836 5.12012 6.37595 5.12012 8.29832 GPRESSAVG: 9146000 -14.5848 35.7244 6.38352 35.9113 12.7494 4.86789 6.05573 5.22834 8.15703 TIMING: 9146000 CPU: 24033.8, 0.00262497/step Wall: 24033.8, 0.00262497/step, 0.622702 hours remaining, 212.093750 MB of memory in use. ENERGY: 9146000 598.4823 1888.6138 1850.9750 101.7701 -213175.4467 18320.3751 0.0000 0.0000 34688.4749 -155726.7554 300.3008 -190415.2303 -155631.8718 299.4686 10.6224 45.4033 562837.5919 2.0827 2.1072 PRESSURE: 9147000 -39.5024 24.8648 32.076 24.8645 -39.0399 -167.733 32.0769 -167.732 -59.9098 GPRESSURE: 9147000 19.438 -49.0444 3.41794 25.1014 -52.99 -112.763 45.3879 -242.295 -5.89496 PRESSAVG: 9147000 -27.2214 18.7099 33.3358 18.7099 34.0921 -11.35 33.3358 -11.35 -4.69303 GPRESSAVG: 9147000 -27.3201 19.2586 33.1171 18.3593 34.327 -11.2674 33.5896 -11.4718 -5.04153 TIMING: 9147000 CPU: 24036.4, 0.00256687/step Wall: 24036.4, 0.00256687/step, 0.608207 hours remaining, 212.093750 MB of memory in use. ENERGY: 9147000 631.7736 1882.9126 1818.8235 101.6544 -212780.7532 18024.0734 0.0000 0.0000 34375.7366 -155945.7790 297.5934 -190321.5156 -155854.1457 298.2357 -46.1507 -13.1490 563314.9462 0.7259 0.6551 PRESSURE: 9148000 -3.85662 -24.6314 142.405 -24.632 -196.086 -19.3929 142.404 -19.3921 -101.515 GPRESSURE: 9148000 37.21 -31.2545 142.831 -59.461 -147.824 -11.3486 190.375 -55.7062 -86.4912 PRESSAVG: 9148000 21.9934 6.79087 17.2029 6.79089 -13.3815 9.66276 17.2029 9.66271 -7.58754 GPRESSAVG: 9148000 21.8004 6.81526 16.9865 6.70452 -13.5367 9.56374 16.9195 9.66314 -7.0836 TIMING: 9148000 CPU: 24038.9, 0.00257278/step Wall: 24038.9, 0.00257278/step, 0.608892 hours remaining, 212.093750 MB of memory in use. ENERGY: 9148000 674.3678 1831.9522 1814.3425 96.1374 -212785.8537 17948.6874 0.0000 0.0000 34529.2963 -155891.0701 298.9228 -190420.3664 -155796.2382 298.5706 -100.4857 -65.7017 561475.7195 0.3414 0.3934 LDB: ============= START OF LOAD BALANCING ============== 24043 LDB: ============== END OF LOAD BALANCING =============== 24043 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24043 LDB: ============= START OF LOAD BALANCING ============== 24043.2 LDB: Largest compute 5796 load 0.023831 is 19.9% of average load 0.119815 LDB: Average compute 0.001358 is 1.1% of average load 0.119815 LDB: TIME 24043.2 LOAD: AVG 0.119815 MAX 0.164114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.742 MB LDB: TIME 24043.2 LOAD: AVG 0.119815 MAX 0.164114 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: TIME 24043.2 LOAD: AVG 0.119815 MAX 0.164114 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: ============== END OF LOAD BALANCING =============== 24043.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24043.2 PRESSURE: 9149000 -45.8449 69.4997 -86.3492 69.4996 -105.443 -135.849 -86.3485 -135.85 -72.32 GPRESSURE: 9149000 41.2292 84.4778 -10.7738 91.4056 -74.5523 -172.075 -109.938 -6.91574 -94.2827 PRESSAVG: 9149000 13.5044 -22.7188 -41.3016 -22.7188 -16.2321 26.0489 -41.3016 26.0489 6.44979 GPRESSAVG: 9149000 13.6313 -23.3263 -41.5183 -22.2861 -16.2184 26.2539 -41.1035 26.6792 6.30348 TIMING: 9149000 CPU: 24041.5, 0.00258844/step Wall: 24041.5, 0.00258844/step, 0.611879 hours remaining, 209.835938 MB of memory in use. ENERGY: 9149000 647.8729 1848.4560 1807.6010 114.3759 -212729.6613 18144.2373 0.0000 0.0000 34605.9340 -155561.1843 299.5862 -190167.1183 -155475.0369 299.3162 -74.5359 -42.5353 563327.2610 1.2407 1.2388 PRESSURE: 9150000 209.968 -187.408 -41.3885 -187.408 60.2165 -25.3605 -41.3891 -25.3594 -219.642 GPRESSURE: 9150000 233.202 -241.693 -70.3776 -143.727 62.8898 -3.45524 15.8242 -79.3309 -134.1 PRESSAVG: 9150000 2.5789 -2.40298 -1.37568 -2.40295 -15.3498 -9.6236 -1.37567 -9.62357 11.9611 GPRESSAVG: 9150000 2.58326 -2.22811 -0.75298 -2.25792 -15.2322 -9.78329 -1.41693 -9.58471 11.828 TIMING: 9150000 CPU: 24044.1, 0.00257721/step Wall: 24044.1, 0.00257721/step, 0.608508 hours remaining, 209.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9150000 647.8986 1901.5814 1837.7164 101.3706 -212959.3763 18378.9887 0.0000 0.0000 34529.4426 -155562.3780 298.9240 -190091.8206 -155465.5723 300.1503 16.8475 53.9972 563841.3628 -0.2699 -0.2736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9150000 WRITING COORDINATES TO RESTART FILE AT STEP 9150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9151000 -245.583 -78.9849 -19.9029 -78.9848 -133.539 144.662 -19.9035 144.662 83.2867 GPRESSURE: 9151000 -176.372 3.40648 50.2867 -109.797 -85.1631 98.6672 12.6489 166.531 70.2782 PRESSAVG: 9151000 0.559177 1.81671 -2.85406 1.8167 27.8258 -1.3919 -2.85402 -1.39189 -22.0217 GPRESSAVG: 9151000 0.611132 2.08054 -3.04002 1.43689 27.7949 -1.56718 -2.69329 -1.36531 -21.9121 TIMING: 9151000 CPU: 24046.7, 0.00261906/step Wall: 24046.7, 0.00261906/step, 0.617662 hours remaining, 209.835938 MB of memory in use. ENERGY: 9151000 636.7971 1848.3888 1843.8810 104.5746 -212690.7869 18111.9684 0.0000 0.0000 34443.1931 -155701.9840 298.1774 -190145.1771 -155601.7439 299.1817 -98.6118 -63.7522 563631.1765 2.1211 2.1646 PRESSURE: 9152000 140.099 -60.6533 -59.309 -60.6532 -226.148 -2.82542 -59.3089 -2.82674 -206.217 GPRESSURE: 9152000 121.98 9.60123 -30.8574 -77.8566 -180.859 -64.0324 -91.7071 23.8621 -143.016 PRESSAVG: 9152000 -8.63734 -8.53228 -17.4789 -8.53231 12.6322 -8.17768 -17.479 -8.17773 -34.5741 GPRESSAVG: 9152000 -8.31495 -8.54505 -17.5631 -8.51554 12.6521 -8.32575 -17.7546 -8.28609 -34.7919 TIMING: 9152000 CPU: 24049.3, 0.00256259/step Wall: 24049.3, 0.00256259/step, 0.603632 hours remaining, 209.835938 MB of memory in use. ENERGY: 9152000 614.1706 1856.8551 1860.3897 99.4876 -212542.0215 17965.2008 0.0000 0.0000 34605.1910 -155540.7267 299.5798 -190145.9177 -155447.7381 299.2243 -97.4219 -67.2983 563742.7423 -10.1931 -10.1516 LDB: ============= START OF LOAD BALANCING ============== 24053.3 LDB: ============== END OF LOAD BALANCING =============== 24053.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24053.3 LDB: ============= START OF LOAD BALANCING ============== 24053.6 LDB: Largest compute 5796 load 0.025870 is 21.6% of average load 0.119784 LDB: Average compute 0.001359 is 1.1% of average load 0.119784 LDB: TIME 24053.6 LOAD: AVG 0.119784 MAX 0.159863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.863 MB LDB: TIME 24053.6 LOAD: AVG 0.119784 MAX 0.159863 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 24053.6 LOAD: AVG 0.119784 MAX 0.159863 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: ============== END OF LOAD BALANCING =============== 24053.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24053.6 PRESSURE: 9153000 5.85939 -201.622 -91.1431 -201.621 319.102 -83.2331 -91.1428 -83.2339 -133.988 GPRESSURE: 9153000 10.71 -162.596 -41.1531 -193.955 339.573 -75.5888 -145.004 -173.669 -75.616 PRESSAVG: 9153000 8.59273 30.2238 12.4059 30.2238 -27.1767 30.4596 12.4059 30.4596 9.0433 GPRESSAVG: 9153000 8.33956 30.1157 12.218 30.3575 -27.3256 31.1056 12.6951 30.3104 9.3318 TIMING: 9153000 CPU: 24051.9, 0.00257065/step Wall: 24051.9, 0.00257065/step, 0.604818 hours remaining, 210.621094 MB of memory in use. ENERGY: 9153000 615.3081 1891.2298 1842.1479 113.9078 -212854.2325 18127.9060 0.0000 0.0000 34685.6992 -155578.0336 300.2768 -190263.7327 -155482.9615 299.4940 63.6578 91.5558 561912.7135 -3.1802 -3.2181 PRESSURE: 9154000 -88.8494 -182.078 -16.3649 -182.078 -112.268 142.322 -16.365 142.324 -11.0588 GPRESSURE: 9154000 -83.4879 -236.957 11.1169 -117.482 -73.8309 177.475 -52.169 63.1365 39.4351 PRESSAVG: 9154000 16.7112 12.9585 4.33905 12.9585 -14.6202 -22.7088 4.339 -22.7088 -10.4917 GPRESSAVG: 9154000 16.3262 13.3078 4.39808 13.1406 -14.4473 -23.2042 3.91284 -22.662 -10.544 TIMING: 9154000 CPU: 24054.4, 0.00255037/step Wall: 24054.4, 0.00255037/step, 0.599337 hours remaining, 210.824219 MB of memory in use. ENERGY: 9154000 635.1205 1888.1600 1843.5994 117.4138 -212708.7034 18146.1294 0.0000 0.0000 34394.3104 -155683.9698 297.7542 -190078.2802 -155593.0938 299.1854 -70.7253 -39.2946 564306.3319 -2.8002 -2.8884 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9155000 WRITING COORDINATES TO RESTART FILE AT STEP 9155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9155000 -36.2236 -47.5135 43.1573 -47.5135 -46.5029 47.1307 43.1565 47.1301 -58.2115 GPRESSURE: 9155000 13.1043 -54.0274 12.9464 -79.4411 5.95288 53.0028 -7.96213 64.7795 -59.1745 PRESSAVG: 9155000 -32.4679 -44.4942 16.3903 -44.4941 -0.242856 -12.637 16.3903 -12.637 40.4673 GPRESSAVG: 9155000 -32.3496 -44.8336 16.7517 -44.2973 -0.154332 -12.625 16.6601 -12.7418 40.2439 TIMING: 9155000 CPU: 24057, 0.00257255/step Wall: 24057, 0.00257255/step, 0.603835 hours remaining, 210.824219 MB of memory in use. ENERGY: 9155000 658.0446 1941.3831 1826.9408 107.9181 -212779.4797 18068.7565 0.0000 0.0000 34618.1158 -155558.3209 299.6917 -190176.4367 -155467.5666 299.3241 -46.9794 -13.3724 562500.1567 2.5855 2.5800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9155000 WRITING VELOCITIES TO RESTART FILE AT STEP 9155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9156000 -85.8618 -59.5857 -137.256 -59.5858 339.161 67.5616 -137.256 67.5615 38.395 GPRESSURE: 9156000 -39.4693 -77.1568 -5.42796 -119.568 349.431 25.7893 -254.232 80.1455 81.8418 PRESSAVG: 9156000 -21.8148 -22.0848 -2.84303 -22.0848 -1.12661 -8.68657 -2.84301 -8.68654 12.7158 GPRESSAVG: 9156000 -21.6592 -21.6561 -3.11284 -22.2225 -1.15498 -8.37489 -2.62805 -8.94761 12.7101 TIMING: 9156000 CPU: 24059.6, 0.00257572/step Wall: 24059.6, 0.00257572/step, 0.603863 hours remaining, 210.824219 MB of memory in use. ENERGY: 9156000 675.8262 1904.9723 1842.9271 113.8391 -213226.3014 18419.6093 0.0000 0.0000 34727.7840 -155541.3433 300.6411 -190269.1273 -155447.4531 300.0300 97.2312 130.6011 562270.2346 -3.4086 -3.3680 LDB: ============= START OF LOAD BALANCING ============== 24063.6 LDB: ============== END OF LOAD BALANCING =============== 24063.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24063.6 LDB: ============= START OF LOAD BALANCING ============== 24063.8 LDB: Largest compute 5796 load 0.025843 is 21.6% of average load 0.119858 LDB: Average compute 0.001362 is 1.1% of average load 0.119858 LDB: TIME 24063.8 LOAD: AVG 0.119858 MAX 0.164238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.98 MB LDB: TIME 24063.8 LOAD: AVG 0.119858 MAX 0.164238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.184 MB LDB: TIME 24063.8 LOAD: AVG 0.119858 MAX 0.164238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.184 MB LDB: ============== END OF LOAD BALANCING =============== 24063.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24063.8 PRESSURE: 9157000 -24.0372 -14.5252 67.4637 -14.5251 -149.364 0.832395 67.464 0.833157 -243.291 GPRESSURE: 9157000 41.4903 -2.87483 49.3121 -48.0181 -114.479 -51.1756 35.0037 112.748 -244.671 PRESSAVG: 9157000 -4.73429 -18.1423 2.0623 -18.1423 -2.6054 -2.89451 2.06235 -2.89445 10.4693 GPRESSAVG: 9157000 -4.67206 -18.4756 1.81134 -18.1411 -2.75267 -3.4319 2.03887 -3.03563 10.7641 TIMING: 9157000 CPU: 24062.1, 0.00258154/step Wall: 24062.1, 0.00258154/step, 0.60451 hours remaining, 211.277344 MB of memory in use. ENERGY: 9157000 615.1516 1890.8012 1834.2248 115.6175 -213156.9635 18117.2500 0.0000 0.0000 34821.8511 -155762.0672 301.4554 -190583.9183 -155668.8585 299.1689 -138.8972 -105.8867 561980.0984 1.0432 1.1131 PRESSURE: 9158000 -145.249 50.6282 -66.272 50.6286 2.77901 -61.494 -66.2714 -61.4933 -122.728 GPRESSURE: 9158000 -107.314 93.4155 -46.0833 83.4775 76.5294 -112.012 -54.1287 -63.4749 -131.145 PRESSAVG: 9158000 -9.08834 30.3361 -7.17658 30.3361 1.16046 6.06745 -7.1766 6.06739 -13.9366 GPRESSAVG: 9158000 -8.96984 30.7076 -6.88722 30.1689 1.17906 6.27793 -7.50827 5.96424 -14.3259 TIMING: 9158000 CPU: 24064.7, 0.00256584/step Wall: 24064.7, 0.00256584/step, 0.600122 hours remaining, 211.480469 MB of memory in use. ENERGY: 9158000 636.8962 1882.3850 1828.0256 106.3826 -212759.2754 18164.8163 0.0000 0.0000 34724.1674 -155416.6024 300.6098 -190140.7698 -155324.7328 299.7459 -88.3994 -53.9767 563923.1434 -7.2882 -7.3722 PRESSURE: 9159000 -54.7689 -64.3558 140.052 -64.3566 204.245 -100.388 140.052 -100.386 18.0429 GPRESSURE: 9159000 -38.8291 -86.9011 106.502 -49.8699 141.988 -74.9453 155.741 -108.839 158.808 PRESSAVG: 9159000 -13.8957 -14.3507 -26.9261 -14.3507 1.19793 -2.06082 -26.9261 -2.06079 13.3724 GPRESSAVG: 9159000 -13.9186 -14.8003 -26.6301 -14.3233 1.06201 -2.01064 -26.8881 -1.73648 13.6631 TIMING: 9159000 CPU: 24067.3, 0.00256944/step Wall: 24067.3, 0.00256944/step, 0.60025 hours remaining, 211.480469 MB of memory in use. ENERGY: 9159000 631.9983 1883.3748 1840.1291 113.7256 -212853.0812 18321.6969 0.0000 0.0000 34640.6487 -155421.5078 299.8868 -190062.1565 -155321.5795 299.9346 55.8397 87.3224 562757.3113 0.2249 0.2688 PRESSURE: 9160000 -20.2393 -13.7661 27.6576 -13.7655 -30.0432 -30.7156 27.6579 -30.7154 -153.415 GPRESSURE: 9160000 53.2484 -90.4205 -0.9723 17.3726 -6.98076 -8.59333 95.3792 -48.0852 -152.187 PRESSAVG: 9160000 -13.4203 30.5055 -33.5981 30.5055 -21.6537 -9.64694 -33.5981 -9.64689 51.0362 GPRESSAVG: 9160000 -13.496 30.6953 -33.5639 30.3408 -21.535 -10.227 -33.8004 -9.26648 50.8346 TIMING: 9160000 CPU: 24069.8, 0.00256449/step Wall: 24069.8, 0.00256449/step, 0.598381 hours remaining, 211.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9160000 653.0950 1849.9383 1811.2807 107.6037 -212798.2831 18112.8297 0.0000 0.0000 34789.2563 -155474.2793 301.1733 -190263.5356 -155374.4941 300.1322 -67.8992 -35.3064 562787.2094 5.3207 5.2679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9160000 WRITING COORDINATES TO RESTART FILE AT STEP 9160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24074.1 LDB: ============== END OF LOAD BALANCING =============== 24074.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24074.1 LDB: ============= START OF LOAD BALANCING ============== 24074.4 LDB: Largest compute 5796 load 0.025458 is 21.3% of average load 0.119785 LDB: Average compute 0.001369 is 1.1% of average load 0.119785 LDB: TIME 24074.4 LOAD: AVG 0.119785 MAX 0.158885 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 24074.4 LOAD: AVG 0.119785 MAX 0.158885 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 24074.4 LOAD: AVG 0.119785 MAX 0.158885 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24074.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24074.4 PRESSURE: 9161000 -197.186 57.2527 -22.0043 57.2535 -372.545 -143.122 -22.0037 -143.122 -103.752 GPRESSURE: 9161000 -196.628 51.076 -31.7024 -7.97003 -275.303 -134.841 -55.7395 -133.734 -105.27 PRESSAVG: 9161000 18.7026 -2.81579 8.30369 -2.81577 19.6399 -22.8862 8.30369 -22.8862 -41.9811 GPRESSAVG: 9161000 18.5532 -2.84387 7.82463 -2.4775 19.6922 -22.5947 8.80702 -23.1222 -41.97 TIMING: 9161000 CPU: 24072.7, 0.00285247/step Wall: 24072.7, 0.00285247/step, 0.664784 hours remaining, 210.066406 MB of memory in use. ENERGY: 9161000 639.9714 1872.5307 1822.7843 98.1082 -212189.4630 17759.4864 0.0000 0.0000 34625.5333 -155371.0487 299.7559 -189996.5820 -155278.1458 300.2949 -224.4942 -192.4007 564251.8600 -1.2129 -1.2416 PRESSURE: 9162000 -127.029 99.3073 -24.1293 99.3057 -133.833 -53.4667 -24.1287 -53.4669 -115.099 GPRESSURE: 9162000 -50.6946 115.136 -40.9734 107.894 -172.598 -125.832 -16.4489 -46.7274 -55.5112 PRESSAVG: 9162000 -0.0228155 39.3334 -38.8061 39.3334 -10.6243 -13.7382 -38.8061 -13.7382 11.6163 GPRESSAVG: 9162000 0.361729 39.9741 -38.4135 38.8932 -10.843 -13.6213 -38.7517 -14.0677 11.4883 TIMING: 9162000 CPU: 24075.2, 0.00256/step Wall: 24075.2, 0.00256/step, 0.595912 hours remaining, 210.066406 MB of memory in use. ENERGY: 9162000 607.9175 1928.4203 1848.6535 110.1084 -212653.4573 17833.9713 0.0000 0.0000 34581.0768 -155743.3096 299.3710 -190324.3864 -155654.8987 299.5351 -125.3199 -92.9347 561355.1051 0.3231 0.3357 PRESSURE: 9163000 368.176 173.395 82.7521 173.395 -125.475 -51.5489 82.7522 -51.5492 -131.379 GPRESSURE: 9163000 403.06 92.5441 37.8812 136.359 -154.52 -44.9233 99.918 -102.367 -32.1109 PRESSAVG: 9163000 6.59633 23.5882 -17.7775 23.5883 -17.8752 10.4207 -17.7775 10.4207 4.07143 GPRESSAVG: 9163000 6.2386 23.2646 -17.9928 23.5941 -17.6339 10.5012 -17.9478 10.3328 4.32461 TIMING: 9163000 CPU: 24077.8, 0.00255434/step Wall: 24077.8, 0.00255434/step, 0.593885 hours remaining, 210.066406 MB of memory in use. ENERGY: 9163000 602.0710 1901.7152 1826.4483 105.8317 -212894.1187 18109.3840 0.0000 0.0000 34520.7078 -155827.9607 298.8484 -190348.6684 -155734.1850 298.9073 37.1076 72.1433 561548.3918 -2.4025 -2.3569 PRESSURE: 9164000 -4.16666 -17.6073 83.6986 -17.6075 -262.111 83.4484 83.6997 83.4498 56.7143 GPRESSURE: 9164000 9.71594 -38.0936 23.8283 -11.4166 -179.759 -33.2911 97.4738 176.993 72.1291 PRESSAVG: 9164000 18.1035 -16.857 -0.190854 -16.857 -42.2647 17.9509 -0.190813 17.951 23.122 GPRESSAVG: 9164000 17.9903 -16.7583 0.153858 -16.4709 -42.3825 17.6051 -0.12482 18.6185 23.2587 TIMING: 9164000 CPU: 24080.4, 0.00255669/step Wall: 24080.4, 0.00255669/step, 0.593721 hours remaining, 210.066406 MB of memory in use. ENERGY: 9164000 632.8278 1868.0605 1817.2059 114.9976 -212848.8411 18016.2808 0.0000 0.0000 34416.6087 -155982.8598 297.9472 -190399.4686 -155889.6554 298.7787 -69.8545 -32.6381 562380.7342 -0.3464 -0.3778 LDB: ============= START OF LOAD BALANCING ============== 24084.4 LDB: ============== END OF LOAD BALANCING =============== 24084.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24084.4 LDB: ============= START OF LOAD BALANCING ============== 24084.6 LDB: Largest compute 5796 load 0.025812 is 21.5% of average load 0.119847 LDB: Average compute 0.001372 is 1.1% of average load 0.119847 LDB: TIME 24084.6 LOAD: AVG 0.119847 MAX 0.158817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 24084.6 LOAD: AVG 0.119847 MAX 0.158817 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 24084.6 LOAD: AVG 0.119847 MAX 0.158817 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24084.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24084.6 PRESSURE: 9165000 -216.19 66.7821 3.26087 66.7811 -48.8894 -7.44503 3.26173 -7.44537 12.2772 GPRESSURE: 9165000 -135.865 -16.0743 33.5319 50.3537 -73.8721 -5.3034 -3.78411 4.5809 55.3109 PRESSAVG: 9165000 -12.2966 -12.3858 -2.96012 -12.3858 28.5852 7.36198 -2.96017 7.36197 -37.2034 GPRESSAVG: 9165000 -12.1199 -12.8018 -3.02345 -12.7266 28.6335 7.60209 -3.04878 6.95241 -37.4913 TIMING: 9165000 CPU: 24082.9, 0.00257743/step Wall: 24082.9, 0.00257743/step, 0.597821 hours remaining, 211.019531 MB of memory in use. ENERGY: 9165000 611.4400 1870.1289 1826.8514 102.1760 -212796.1909 17953.6221 0.0000 0.0000 34536.1515 -155895.8209 298.9821 -190431.9725 -155802.3198 298.4302 -84.2673 -51.4752 562746.7524 -6.9716 -6.9926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9165000 WRITING COORDINATES TO RESTART FILE AT STEP 9165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9166000 -46.0305 20.9037 -33.2906 20.9026 239.733 -182.437 -33.2909 -182.435 7.30313 GPRESSURE: 9166000 39.4182 24.8256 -22.1592 63.6991 249.054 -144.576 -52.888 -216.787 18.8251 PRESSAVG: 9166000 -23.5544 -7.29546 -3.14307 -7.29543 15.4439 1.99043 -3.14303 1.9904 11.823 GPRESSAVG: 9166000 -23.5956 -6.9015 -3.00629 -7.44425 15.2412 1.83936 -3.28514 1.92825 12.1317 TIMING: 9166000 CPU: 24085.6, 0.00262654/step Wall: 24085.6, 0.00262654/step, 0.608483 hours remaining, 211.343750 MB of memory in use. ENERGY: 9166000 623.8010 1906.2645 1830.5703 109.6097 -213159.6356 18345.1271 0.0000 0.0000 34449.6498 -155894.6132 298.2333 -190344.2630 -155801.0345 298.6210 67.0018 102.4323 564454.0837 1.2375 1.2591 PRESSURE: 9167000 -76.6843 -56.3988 -80.9346 -56.3987 -357.14 -77.4959 -80.9346 -77.4949 -340.418 GPRESSURE: 9167000 -38.2155 -58.3828 -84.3813 -78.8534 -338.559 -49.7146 -59.377 -94.1103 -305.476 PRESSAVG: 9167000 23.2727 -8.264 -7.09901 -8.26399 31.2919 -23.5124 -7.09901 -23.5124 -54.2233 GPRESSAVG: 9167000 23.4744 -8.65236 -6.84493 -7.89245 31.2703 -23.5745 -7.31196 -23.482 -54.3883 TIMING: 9167000 CPU: 24088.1, 0.00255441/step Wall: 24088.1, 0.00255441/step, 0.591063 hours remaining, 211.343750 MB of memory in use. ENERGY: 9167000 661.6655 1962.3241 1831.2254 107.3370 -212556.9802 17739.9611 0.0000 0.0000 34493.6789 -155760.7882 298.6144 -190254.4671 -155671.2266 299.0670 -258.0805 -227.4169 562506.0960 0.1138 0.1188 PRESSURE: 9168000 -52.6443 0.58444 29.1738 0.584979 -174.228 72.435 29.1741 72.4354 32.9196 GPRESSURE: 9168000 33.4979 -59.0012 -3.11095 -98.8363 -181.384 89.3777 99.0335 26.3531 43.7581 PRESSAVG: 9168000 7.64004 -10.3865 -25.5627 -10.3865 -30.0781 9.50414 -25.5627 9.50415 11.1404 GPRESSAVG: 9168000 7.72166 -9.98925 -25.601 -10.9004 -29.9691 9.5894 -25.4944 9.275 11.024 TIMING: 9168000 CPU: 24090.7, 0.00256771/step Wall: 24090.7, 0.00256771/step, 0.593426 hours remaining, 211.343750 MB of memory in use. ENERGY: 9168000 621.9793 1892.2975 1824.6210 106.0635 -213318.7750 18318.2033 0.0000 0.0000 34639.4742 -155916.1363 299.8766 -190555.6105 -155818.3952 299.1545 -64.6510 -34.7094 563522.8942 -3.7659 -3.7412 LDB: ============= START OF LOAD BALANCING ============== 24094.7 LDB: ============== END OF LOAD BALANCING =============== 24094.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24094.7 LDB: ============= START OF LOAD BALANCING ============== 24095 LDB: Largest compute 5796 load 0.026358 is 22.0% of average load 0.119830 LDB: Average compute 0.001370 is 1.1% of average load 0.119830 LDB: TIME 24095 LOAD: AVG 0.11983 MAX 0.161361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 24095 LOAD: AVG 0.11983 MAX 0.161361 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 24095 LOAD: AVG 0.11983 MAX 0.161361 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: ============== END OF LOAD BALANCING =============== 24095 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24095 PRESSURE: 9169000 -123.89 42.567 -59.1442 42.5671 -86.3543 -202.344 -59.1442 -202.343 -146.443 GPRESSURE: 9169000 -68.8868 -36.4115 -81.4855 53.1038 -102.454 -303.667 -78.6547 -145.742 -81.3132 PRESSAVG: 9169000 -1.81172 -4.31747 -0.362608 -4.31749 11.7932 -15.0344 -0.362608 -15.0345 4.19102 GPRESSAVG: 9169000 -1.99278 -4.32895 0.0578833 -4.1181 11.8821 -15.2305 -0.777289 -14.4521 4.36936 TIMING: 9169000 CPU: 24093.3, 0.00257965/step Wall: 24093.3, 0.00257965/step, 0.595469 hours remaining, 211.859375 MB of memory in use. ENERGY: 9169000 607.0381 1884.4568 1803.3720 103.6426 -212525.1521 17830.6025 0.0000 0.0000 34765.5475 -155530.4925 300.9680 -190296.0401 -155443.6203 299.1268 -118.8958 -84.2181 563887.8038 4.7242 4.7529 PRESSURE: 9170000 -2.9986 -28.7962 131.763 -28.7962 -27.7422 81.1453 131.762 81.146 5.99253 GPRESSURE: 9170000 46.3754 49.2574 33.505 -47.117 4.48747 174.493 91.0812 52.8952 40.2773 PRESSAVG: 9170000 18.8709 -26.0734 3.28074 -26.0734 -35.1864 -11.4426 3.28069 -11.4427 16.6278 GPRESSAVG: 9170000 18.9951 -26.1989 2.54439 -26.047 -35.317 -10.7776 3.84625 -12.2871 16.8466 TIMING: 9170000 CPU: 24095.8, 0.00256162/step Wall: 24095.8, 0.00256162/step, 0.590596 hours remaining, 211.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9170000 638.4839 1860.3644 1828.2205 102.0332 -213442.8207 18514.8816 0.0000 0.0000 34495.5231 -156003.3139 298.6304 -190498.8370 -155905.0585 299.1067 -8.2494 30.3800 562604.4573 0.1041 0.1749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9170000 WRITING COORDINATES TO RESTART FILE AT STEP 9170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9171000 254.623 -53.278 30.4661 -53.2787 194.812 -42.4547 30.4662 -42.4543 102.621 GPRESSURE: 9171000 246.618 -72.3552 103.027 -78.9103 240.576 -56.4639 43.7142 -57.8125 157.325 PRESSAVG: 9171000 -3.6876 -2.60885 25.3021 -2.60885 15.9342 -5.42275 25.3021 -5.42276 -11.3809 GPRESSAVG: 9171000 -3.67677 -3.14331 25.6599 -2.31362 16.0225 -5.81492 25.1522 -5.00871 -11.4826 TIMING: 9171000 CPU: 24098.5, 0.00263882/step Wall: 24098.5, 0.00263882/step, 0.607661 hours remaining, 211.929688 MB of memory in use. ENERGY: 9171000 638.4343 1866.8278 1851.8762 109.9949 -213652.2131 18494.3873 0.0000 0.0000 34665.7447 -156024.9479 300.1040 -190690.6926 -155935.5657 298.3445 184.0187 214.8398 560748.9754 0.2886 0.2877 PRESSURE: 9172000 -298.71 -117.522 51.6571 -117.521 -143.923 21.7009 51.6568 21.6999 -15.5505 GPRESSURE: 9172000 -211.09 -97.3007 -18.9152 -103.243 -148.849 42.6656 68.1834 61.3045 6.69406 PRESSAVG: 9172000 -29.6681 -17.3797 -6.02635 -17.3798 -9.00017 32.4795 -6.02636 32.4796 38.0739 GPRESSAVG: 9172000 -29.8883 -16.6511 -6.05306 -17.8574 -8.59525 32.673 -6.03365 32.6178 37.7934 TIMING: 9172000 CPU: 24101, 0.00256015/step Wall: 24101, 0.00256015/step, 0.588834 hours remaining, 211.929688 MB of memory in use. ENERGY: 9172000 645.6939 1923.8907 1835.3385 105.9437 -212977.3965 17999.2509 0.0000 0.0000 34441.4379 -156025.8408 298.1622 -190467.2787 -155933.5279 298.6924 -152.7279 -117.7484 563115.7233 -0.1981 -0.2301 LDB: ============= START OF LOAD BALANCING ============== 24105 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24105 LDB: =============== DONE WITH MIGRATION ================ 24105 LDB: ============= START OF LOAD BALANCING ============== 24105.3 LDB: Largest compute 5796 load 0.023810 is 19.9% of average load 0.119860 LDB: Average compute 0.001362 is 1.1% of average load 0.119860 LDB: TIME 24105.3 LOAD: AVG 0.11986 MAX 0.161406 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 24105.3 LOAD: AVG 0.11986 MAX 0.161406 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: TIME 24105.3 LOAD: AVG 0.11986 MAX 0.161406 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: ============== END OF LOAD BALANCING =============== 24105.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24105.3 PRESSURE: 9173000 -220.861 37.7248 81.5298 37.7249 -3.2105 26.7985 81.5307 26.7987 -277.709 GPRESSURE: 9173000 -153.878 -49.0019 85.2814 61.0125 15.9028 -4.90458 38.2237 21.985 -261.096 PRESSAVG: 9173000 4.77747 -27.2193 1.8286 -27.2193 -14.9092 46.2013 1.82858 46.2013 -2.27387 GPRESSAVG: 9173000 5.02755 -27.3988 1.37631 -26.8655 -14.9058 46.192 1.87083 46.196 -2.30958 TIMING: 9173000 CPU: 24103.6, 0.00257104/step Wall: 24103.6, 0.00257104/step, 0.590624 hours remaining, 210.066406 MB of memory in use. ENERGY: 9173000 641.9587 1899.8376 1829.0168 112.5356 -212831.9591 17820.1991 0.0000 0.0000 34502.1176 -156026.2938 298.6875 -190528.4113 -155936.0407 298.3668 -167.2600 -133.0236 560554.3398 -4.1352 -4.0626 PRESSURE: 9174000 -26.5614 -153.836 35.7945 -153.837 262.257 167.625 35.7948 167.625 124.128 GPRESSURE: 9174000 4.73043 -146.69 12.5713 -30.0015 274.357 144.285 57.5915 166.48 182.188 PRESSAVG: 9174000 -11.7428 4.77815 23.0623 4.77817 51.5185 -6.42899 23.0624 -6.42901 -24.8203 GPRESSAVG: 9174000 -11.6274 5.02229 23.206 4.82352 51.1017 -6.70198 23.1599 -6.28754 -24.5981 TIMING: 9174000 CPU: 24106.2, 0.00255923/step Wall: 24106.2, 0.00255923/step, 0.587202 hours remaining, 210.269531 MB of memory in use. ENERGY: 9174000 645.9909 1915.4121 1834.4162 101.5311 -213349.1707 18444.8041 0.0000 0.0000 34582.2699 -155824.7464 299.3814 -190407.0163 -155735.0655 298.4556 119.9413 153.7584 561650.5026 4.9851 4.9587 PRESSURE: 9175000 -194.623 203.848 125.988 203.848 23.0835 313.522 125.988 313.521 -152.212 GPRESSURE: 9175000 -165.317 286.966 199.309 147.939 15.3952 308.403 91.8673 256.188 -70.2513 PRESSAVG: 9175000 27.1249 -5.70924 -0.733132 -5.70923 -1.85883 20.6844 -0.733134 20.6843 -3.97084 GPRESSAVG: 9175000 27.1436 -5.92779 -0.360366 -5.70209 -1.7426 20.5333 -0.801275 20.3079 -4.13988 TIMING: 9175000 CPU: 24108.7, 0.00256605/step Wall: 24108.7, 0.00256605/step, 0.588053 hours remaining, 210.269531 MB of memory in use. ENERGY: 9175000 698.9681 1935.5379 1814.9251 123.8973 -212955.8192 18086.5630 0.0000 0.0000 34495.2177 -155800.7102 298.6278 -190295.9279 -155709.6699 298.7233 -107.9170 -73.3911 562192.8379 7.0984 7.0870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9175000 WRITING COORDINATES TO RESTART FILE AT STEP 9175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9176000 -39.8763 61.8674 71.6596 61.8675 -137.394 60.5696 71.6599 60.5692 -57.5283 GPRESSURE: 9176000 -32.7392 36.458 95.0822 46.349 -87.2177 -7.89219 35.238 126.209 -19.2184 PRESSAVG: 9176000 -8.51424 -1.38089 8.40988 -1.38093 13.4136 -0.763976 8.40987 -0.764006 -14.174 GPRESSAVG: 9176000 -8.48884 -1.31955 8.36656 -1.38299 13.5677 -0.705461 7.9967 -0.746626 -14.1525 TIMING: 9176000 CPU: 24111.3, 0.00261731/step Wall: 24111.3, 0.00261731/step, 0.599074 hours remaining, 210.269531 MB of memory in use. ENERGY: 9176000 631.6579 1887.5728 1830.7174 96.0373 -212406.1200 17891.0921 0.0000 0.0000 34587.5819 -155481.4605 299.4274 -190069.0424 -155392.0711 298.8859 -78.2661 -46.3918 562862.4935 -3.0916 -3.0246 LDB: ============= START OF LOAD BALANCING ============== 24115.4 LDB: ============== END OF LOAD BALANCING =============== 24115.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24115.4 LDB: ============= START OF LOAD BALANCING ============== 24115.6 LDB: Largest compute 5796 load 0.024968 is 20.8% of average load 0.119861 LDB: Average compute 0.001365 is 1.1% of average load 0.119861 LDB: TIME 24115.6 LOAD: AVG 0.119861 MAX 0.161026 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 24115.6 LOAD: AVG 0.119861 MAX 0.161026 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: TIME 24115.6 LOAD: AVG 0.119861 MAX 0.161026 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: ============== END OF LOAD BALANCING =============== 24115.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24115.6 PRESSURE: 9177000 -268.427 177.939 -29.5038 177.939 53.6699 56.9524 -29.5037 56.952 -377.143 GPRESSURE: 9177000 -184.997 146.292 -27.9403 152.794 -1.62441 49.5728 76.0516 41.9744 -305.103 PRESSAVG: 9177000 -26.0646 -6.09617 -28.4246 -6.09618 21.8228 -7.72048 -28.4246 -7.72048 -5.88681 GPRESSAVG: 9177000 -26.1057 -6.04984 -28.7333 -6.44378 21.7973 -7.52329 -27.9109 -7.87907 -5.59565 TIMING: 9177000 CPU: 24113.9, 0.00257863/step Wall: 24113.9, 0.00257863/step, 0.589505 hours remaining, 211.859375 MB of memory in use. ENERGY: 9177000 620.2336 1917.5245 1833.2114 116.9631 -212328.6610 17736.8282 0.0000 0.0000 34570.8343 -155533.0659 299.2824 -190103.9001 -155437.4258 299.8978 -197.3001 -163.9083 561653.7947 -3.3762 -3.3014 PRESSURE: 9178000 -33.8201 -111.688 67.6137 -111.688 -215.511 -18.8716 67.6113 -18.8712 100.637 GPRESSURE: 9178000 -28.0114 -185.984 80.1406 -16.8424 -139.208 7.5969 6.10256 -7.54639 129.906 PRESSAVG: 9178000 -15.7591 4.67466 -3.60833 4.67465 38.0376 -32.9823 -3.6083 -32.9824 -18.2475 GPRESSAVG: 9178000 -15.9474 4.76702 -3.29784 5.21439 38.1406 -33.3 -3.73917 -32.6959 -18.3168 TIMING: 9178000 CPU: 24116.5, 0.00255906/step Wall: 24116.5, 0.00255906/step, 0.58432 hours remaining, 211.859375 MB of memory in use. ENERGY: 9178000 628.1566 1896.8500 1851.5650 110.9978 -213001.6365 18136.6489 0.0000 0.0000 34835.1296 -155542.2885 301.5704 -190377.4181 -155450.9454 299.6234 -49.5646 -12.4378 562543.8780 1.3437 1.2921 PRESSURE: 9179000 207.08 2.62753 4.82329 2.62734 5.36627 -118.464 4.82363 -118.464 -51.5247 GPRESSURE: 9179000 213.809 -6.03489 23.0764 20.6421 55.2323 -175.97 -70.0287 -87.1429 -3.36274 PRESSAVG: 9179000 31.5562 9.32397 -1.86073 9.32396 -12.5473 -12.192 -1.86078 -12.1919 -16.5557 GPRESSAVG: 9179000 31.5707 9.5325 -2.10009 8.58951 -12.5826 -12.2516 -2.06359 -12.0449 -16.8652 TIMING: 9179000 CPU: 24119, 0.0025625/step Wall: 24119, 0.0025625/step, 0.584393 hours remaining, 211.859375 MB of memory in use. ENERGY: 9179000 636.0287 1932.3769 1832.6312 107.1030 -213361.7935 18367.9638 0.0000 0.0000 34652.6736 -155833.0163 299.9909 -190485.6900 -155737.6488 299.3180 53.6406 88.5594 561161.1701 0.8177 0.7076 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9180000 WRITING COORDINATES TO RESTART FILE AT STEP 9180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9180000 139.64 161.008 -180.029 161.008 125.155 -45.7391 -180.03 -45.7382 -208.868 GPRESSURE: 9180000 152.857 111.859 -75.7542 199.947 192.804 79.2987 -232.927 -99.0525 -194.007 PRESSAVG: 9180000 -0.219185 -10.2647 -20.7084 -10.2647 4.06162 -4.40487 -20.7084 -4.40489 -6.70544 GPRESSAVG: 9180000 -0.185324 -10.4665 -20.7211 -9.89402 4.26957 -3.6542 -20.3985 -4.81229 -7.00275 TIMING: 9180000 CPU: 24121.6, 0.00259054/step Wall: 24121.6, 0.00259054/step, 0.590067 hours remaining, 211.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9180000 655.0173 1848.1734 1834.7331 104.8355 -212703.3212 18355.1547 0.0000 0.0000 34751.4185 -155153.9888 300.8457 -189905.4073 -155054.9803 299.5026 18.6420 50.5516 564196.9766 -0.9543 -0.9728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9180000 LDB: ============= START OF LOAD BALANCING ============== 24125.7 LDB: ============== END OF LOAD BALANCING =============== 24125.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24125.7 LDB: ============= START OF LOAD BALANCING ============== 24125.9 LDB: Largest compute 5796 load 0.025374 is 21.2% of average load 0.119721 LDB: Average compute 0.001362 is 1.1% of average load 0.119721 LDB: TIME 24125.9 LOAD: AVG 0.119721 MAX 0.162918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.309 MB LDB: TIME 24125.9 LOAD: AVG 0.119721 MAX 0.162918 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: TIME 24125.9 LOAD: AVG 0.119721 MAX 0.162918 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: ============== END OF LOAD BALANCING =============== 24125.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24125.9 PRESSURE: 9181000 39.8377 87.2547 139.817 87.2553 -98.2845 64.2603 139.817 64.2594 -118.602 GPRESSURE: 9181000 72.314 88.0511 50.62 30.2941 -87.1517 92.6861 145.379 31.0966 -57.4687 PRESSAVG: 9181000 -0.844757 3.52268 -16.3142 3.52267 3.70008 18.1529 -16.3142 18.1529 16.393 GPRESSAVG: 9181000 -0.621956 3.64884 -16.4966 3.58692 3.21759 17.234 -16.2626 18.7172 16.7411 TIMING: 9181000 CPU: 24124.2, 0.00258647/step Wall: 24124.2, 0.00258647/step, 0.588423 hours remaining, 211.851562 MB of memory in use. ENERGY: 9181000 653.7914 1889.4165 1853.0132 122.1873 -212491.0941 17959.8090 0.0000 0.0000 34844.2735 -155168.6031 301.6496 -190012.8766 -155077.8896 300.5307 -59.0162 -24.1021 562653.5800 6.4161 6.4456 PRESSURE: 9182000 -341.672 79.8025 -15.8134 79.8023 229.527 -39.7464 -15.8147 -39.7451 -171.834 GPRESSURE: 9182000 -290.662 33.2253 13.6504 126.048 243.775 30.741 -45.5208 -109.931 -111.015 PRESSAVG: 9182000 42.4078 0.166118 -12.2894 0.166147 -11.9416 -1.07768 -12.2894 -1.07765 -27.8596 GPRESSAVG: 9182000 42.4678 0.0620398 -12.1481 -0.0581632 -11.6433 -0.695548 -12.166 -1.24215 -28.0157 TIMING: 9182000 CPU: 24126.8, 0.00256783/step Wall: 24126.8, 0.00256783/step, 0.583468 hours remaining, 212.109375 MB of memory in use. ENERGY: 9182000 665.5358 1899.9770 1835.6059 105.2195 -212474.2965 17869.2138 0.0000 0.0000 34718.6026 -155380.1419 300.5616 -190098.7446 -155285.1543 300.3843 -94.6598 -52.6341 563323.0119 0.8688 0.9362 PRESSURE: 9183000 123.305 157.284 -178.567 157.285 106.066 100.854 -178.567 100.854 174.643 GPRESSURE: 9183000 202.724 109.952 -232.833 118.828 130.399 173.42 -89.9852 108.405 170.966 PRESSAVG: 9183000 -1.85004 -5.26664 -0.731018 -5.26662 43.1714 19.4819 -0.731057 19.4819 -13.1402 GPRESSAVG: 9183000 -1.73089 -5.36311 -0.436184 -5.06723 43.2823 19.3684 -1.1191 19.6383 -13.2147 TIMING: 9183000 CPU: 24129.3, 0.00256398/step Wall: 24129.3, 0.00256398/step, 0.581881 hours remaining, 212.109375 MB of memory in use. ENERGY: 9183000 646.4630 1907.9691 1822.5940 110.7218 -213232.3865 18385.2225 0.0000 0.0000 34550.2903 -155809.1257 299.1045 -190359.4160 -155719.2822 299.6323 134.6716 168.0300 561237.5243 9.3937 9.4456 PRESSURE: 9184000 77.2563 41.6613 15.7744 41.6615 273.418 -25.7169 15.7745 -25.7173 148.555 GPRESSURE: 9184000 121.395 -41.6318 38.8842 63.2315 341.357 -61.5498 29.5648 47.1831 156.664 PRESSAVG: 9184000 6.93419 2.0602 10.8438 2.06021 -28.4908 11.7437 10.8438 11.7437 32.2084 GPRESSAVG: 9184000 7.17441 2.3956 11.0403 2.2824 -28.7239 11.6945 10.9389 11.7463 32.2284 TIMING: 9184000 CPU: 24131.9, 0.00256883/step Wall: 24131.9, 0.00256883/step, 0.582268 hours remaining, 212.109375 MB of memory in use. ENERGY: 9184000 633.4532 1849.7459 1834.8916 98.3526 -213316.2958 18413.7122 0.0000 0.0000 34617.4962 -155868.6441 299.6863 -190486.1403 -155777.7834 299.1946 166.4100 206.4723 560512.5150 3.5506 3.5596 LDB: ============= START OF LOAD BALANCING ============== 24135.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24135.9 LDB: =============== DONE WITH MIGRATION ================ 24135.9 LDB: ============= START OF LOAD BALANCING ============== 24136.2 LDB: Largest compute 5796 load 0.024451 is 20.4% of average load 0.119843 LDB: Average compute 0.001364 is 1.1% of average load 0.119843 LDB: TIME 24136.2 LOAD: AVG 0.119843 MAX 0.163554 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 24136.2 LOAD: AVG 0.119843 MAX 0.163554 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: TIME 24136.2 LOAD: AVG 0.119843 MAX 0.163554 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24136.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24136.2 PRESSURE: 9185000 -118.137 65.1835 24.5255 65.183 -81.8323 -34.3645 24.5255 -34.3649 -242.553 GPRESSURE: 9185000 -87.8096 78.1003 25.3951 30.2635 5.13741 -12.8 -6.24829 29.6336 -262.929 PRESSAVG: 9185000 -13.6885 10.5895 6.85998 10.5895 18.8031 14.1417 6.85999 14.1416 -11.9799 GPRESSAVG: 9185000 -14.2053 10.5952 6.76782 10.337 18.9196 14.2577 6.66017 13.6905 -11.9002 TIMING: 9185000 CPU: 24134.5, 0.00258134/step Wall: 24134.5, 0.00258134/step, 0.584386 hours remaining, 209.863281 MB of memory in use. ENERGY: 9185000 626.1631 1895.1750 1835.2871 114.9723 -212852.4553 17990.4149 0.0000 0.0000 34564.7970 -155825.6459 299.2301 -190390.4429 -155734.4836 299.2960 -147.5074 -115.2005 562993.8555 -2.2884 -2.3953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9185000 WRITING COORDINATES TO RESTART FILE AT STEP 9185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9186000 169.541 -18.3133 -68.6622 -18.3123 109.755 -127.261 -68.6629 -127.261 -150.143 GPRESSURE: 9186000 201.637 115.915 -33.9014 -107.107 125.322 -132.516 -15.3924 -122.447 -94.4951 PRESSAVG: 9186000 38.4145 2.48513 -16.4016 2.48511 -19.7831 -6.23951 -16.4016 -6.23952 -15.9932 GPRESSAVG: 9186000 38.6548 2.2731 -16.529 2.60663 -19.5802 -6.1936 -15.908 -5.81243 -16.2273 TIMING: 9186000 CPU: 24137.1, 0.00258273/step Wall: 24137.1, 0.00258273/step, 0.583984 hours remaining, 209.863281 MB of memory in use. ENERGY: 9186000 651.5581 1943.6042 1834.3914 96.6311 -212910.8901 17986.3517 0.0000 0.0000 34445.1959 -155953.1576 298.1947 -190398.3535 -155861.4933 298.5696 43.0509 77.4878 559926.7060 0.8794 0.9491 PRESSURE: 9187000 -114.258 89.6319 59.2445 89.6317 -126.786 12.3601 59.2446 12.3594 7.37765 GPRESSURE: 9187000 -57.7165 77.4496 89.8711 97.256 -74.5198 27.8866 80.1142 -3.21307 2.30752 PRESSAVG: 9187000 -10.9485 3.70071 -25.4712 3.70069 2.55672 34.1602 -25.4712 34.1602 18.5435 GPRESSAVG: 9187000 -10.8228 3.67618 -24.9192 3.50264 2.43873 34.3492 -25.9706 34.1333 18.5679 TIMING: 9187000 CPU: 24139.6, 0.00256205/step Wall: 24139.6, 0.00256205/step, 0.578596 hours remaining, 209.863281 MB of memory in use. ENERGY: 9187000 624.3754 1829.2132 1836.4626 103.2732 -213294.7003 18213.4671 0.0000 0.0000 34607.0652 -156080.8435 299.5960 -190687.9087 -155981.2837 298.3633 -77.8888 -43.3096 562621.5179 3.3839 3.3946 PRESSURE: 9188000 -86.4682 -57.4895 -109.625 -57.4902 131.603 152.226 -109.626 152.226 -23.5106 GPRESSURE: 9188000 -70.2255 5.59389 -67.7458 -92.7526 186.923 185.375 -99.7496 100.544 -1.66548 PRESSAVG: 9188000 19.6356 30.0674 -14.6603 30.0673 -11.8758 -6.07387 -14.6603 -6.0739 -15.0081 GPRESSAVG: 9188000 19.6927 29.9288 -15.2458 29.6483 -11.7861 -6.79863 -14.3651 -5.56678 -15.0179 TIMING: 9188000 CPU: 24142.2, 0.00256657/step Wall: 24142.2, 0.00256657/step, 0.578905 hours remaining, 209.863281 MB of memory in use. ENERGY: 9188000 649.2036 1818.2853 1866.2386 124.1373 -213124.0635 18189.7924 0.0000 0.0000 34522.8685 -155953.5378 298.8671 -190476.4063 -155864.0395 297.7749 7.2080 38.3439 562051.3756 -2.4161 -2.3704 LDB: ============= START OF LOAD BALANCING ============== 24146.2 LDB: ============== END OF LOAD BALANCING =============== 24146.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24146.2 LDB: ============= START OF LOAD BALANCING ============== 24146.5 LDB: Largest compute 5796 load 0.024590 is 20.5% of average load 0.119811 LDB: Average compute 0.001370 is 1.1% of average load 0.119811 LDB: TIME 24146.5 LOAD: AVG 0.119811 MAX 0.162492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 24146.5 LOAD: AVG 0.119811 MAX 0.162492 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: TIME 24146.5 LOAD: AVG 0.119811 MAX 0.162492 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: ============== END OF LOAD BALANCING =============== 24146.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24146.5 PRESSURE: 9189000 149.833 27.9429 150.274 27.9416 -53.1505 -10.5709 150.274 -10.5711 172.973 GPRESSURE: 9189000 168.769 12.8191 177.999 20.8553 -35.8803 21.8932 66.3411 36.2918 235.71 PRESSAVG: 9189000 -15.5946 -19.061 -22.6687 -19.0609 -9.42604 5.13818 -22.6687 5.13819 20.6749 GPRESSAVG: 9189000 -15.9071 -19.1223 -22.638 -18.6269 -9.23839 5.30562 -22.4699 4.79057 20.8264 TIMING: 9189000 CPU: 24144.8, 0.00258706/step Wall: 24144.8, 0.00258706/step, 0.582807 hours remaining, 209.351562 MB of memory in use. ENERGY: 9189000 587.5867 1899.6553 1836.2780 98.1198 -212854.9061 18174.3053 0.0000 0.0000 34480.6347 -155778.3262 298.5015 -190258.9609 -155684.9829 298.7388 89.8851 122.8662 561223.9593 -1.4486 -1.4397 PRESSURE: 9190000 -145.644 25.1187 -140.697 25.1198 159.512 102.568 -140.697 102.57 19.7836 GPRESSURE: 9190000 -120.296 -20.2394 -135.981 -3.91057 183.857 83.4843 -96.6792 143.363 58.2409 PRESSAVG: 9190000 23.7689 -9.46642 -24.4435 -9.46646 -28.976 18.6483 -24.4434 18.6484 -5.47213 GPRESSAVG: 9190000 23.9172 -9.46781 -24.5746 -9.79583 -28.8535 19.1857 -24.3973 18.7447 -5.63258 TIMING: 9190000 CPU: 24147.4, 0.00258442/step Wall: 24147.4, 0.00258442/step, 0.581495 hours remaining, 209.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9190000 643.4652 1901.6416 1838.1315 110.8112 -212851.5136 18086.5762 0.0000 0.0000 34713.5829 -155557.3049 300.5182 -190270.8879 -155460.5513 298.9802 11.2173 40.6004 560919.0582 -3.5598 -3.5230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9190000 WRITING COORDINATES TO RESTART FILE AT STEP 9190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9191000 -77.0357 67.1581 -184.846 67.1585 245.817 -185.986 -184.846 -185.984 78.4662 GPRESSURE: 9191000 -90.5478 109.397 -211.893 98.1638 321.101 -155.891 -211.09 -124.065 108.53 PRESSAVG: 9191000 -19.5557 4.01917 -33.1498 4.01915 -1.53952 -8.4017 -33.1498 -8.40168 26.7167 GPRESSAVG: 9191000 -19.3869 3.69271 -33.2293 4.3534 -1.79831 -8.80416 -33.3361 -8.30717 26.8553 TIMING: 9191000 CPU: 24150, 0.00263582/step Wall: 24150, 0.00263582/step, 0.592327 hours remaining, 209.351562 MB of memory in use. ENERGY: 9191000 632.6999 1905.0469 1837.1017 101.8625 -213089.8742 18191.6838 0.0000 0.0000 34859.3094 -155562.1700 301.7797 -190421.4794 -155456.8352 299.3625 82.4158 113.0276 561030.0367 1.8738 1.8900 PRESSURE: 9192000 -15.527 -103.046 -179.134 -103.046 208.866 73.2243 -179.134 73.2237 -145.78 GPRESSURE: 9192000 42.8537 -79.1677 -224.06 -65.7794 229.543 80.0872 -186.505 118.502 -118.741 PRESSAVG: 9192000 -12.1689 16.8906 2.59163 16.8906 -17.5801 12.0401 2.59161 12.0401 33.4613 GPRESSAVG: 9192000 -12.0869 17.4199 2.56839 16.5523 -17.4681 11.9934 2.45462 12.3429 33.4667 TIMING: 9192000 CPU: 24152.6, 0.00258077/step Wall: 24152.6, 0.00258077/step, 0.57924 hours remaining, 209.351562 MB of memory in use. ENERGY: 9192000 607.0249 1867.2259 1857.1985 111.1755 -212659.2468 18114.0912 0.0000 0.0000 34501.6802 -155600.8506 298.6837 -190102.5308 -155509.2282 299.5808 15.8530 51.2186 562014.0235 1.2374 1.3039 LDB: ============= START OF LOAD BALANCING ============== 24156.6 LDB: ============== END OF LOAD BALANCING =============== 24156.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24156.6 LDB: ============= START OF LOAD BALANCING ============== 24156.9 LDB: Largest compute 5796 load 0.025236 is 21.1% of average load 0.119798 LDB: Average compute 0.001365 is 1.1% of average load 0.119798 LDB: TIME 24156.9 LOAD: AVG 0.119798 MAX 0.165242 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 24156.9 LOAD: AVG 0.119798 MAX 0.165242 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 24156.9 LOAD: AVG 0.119798 MAX 0.165242 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24156.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24156.9 PRESSURE: 9193000 48.1769 -28.6179 103.221 -28.6184 -129.177 -43.1493 103.221 -43.149 -224.761 GPRESSURE: 9193000 38.2386 -50.7846 110.136 -47.8027 -114.359 -30.8006 105.03 -56.8451 -125.417 PRESSAVG: 9193000 11.9798 -1.14138 10.8331 -1.14133 15.0067 21.1596 10.8331 21.1596 -31.684 GPRESSAVG: 9193000 12.052 -1.06228 11.1366 -1.16733 15.1158 21.0807 10.5748 21.1227 -32.0384 TIMING: 9193000 CPU: 24155.2, 0.00259298/step Wall: 24155.2, 0.00259298/step, 0.581259 hours remaining, 209.863281 MB of memory in use. ENERGY: 9193000 645.5560 1885.4992 1833.6078 108.9319 -212610.2648 18040.8205 0.0000 0.0000 34596.6260 -155499.2235 299.5056 -190095.8495 -155406.5578 300.2278 -101.9203 -67.1790 562257.8067 -1.5658 -1.6235 PRESSURE: 9194000 -66.9173 78.6104 170.867 78.6107 -51.8981 -55.3834 170.866 -55.3827 -72.7239 GPRESSURE: 9194000 -62.0905 136.449 147.265 -44.7277 -4.48565 -34.251 93.2749 -92.0128 -39.3207 PRESSAVG: 9194000 -30.4265 2.20001 33.198 2.20002 -9.73835 7.78409 33.198 7.78412 17.5919 GPRESSAVG: 9194000 -30.5623 2.21182 32.6291 2.2448 -9.70533 8.35717 33.676 7.57976 17.7869 TIMING: 9194000 CPU: 24157.8, 0.00257142/step Wall: 24157.8, 0.00257142/step, 0.575712 hours remaining, 210.066406 MB of memory in use. ENERGY: 9194000 650.9476 1845.3901 1828.7934 105.9435 -212386.2881 17872.3941 0.0000 0.0000 34649.8964 -155432.9230 299.9668 -190082.8194 -155335.2747 299.7796 -63.8464 -35.2989 562083.6767 -7.5243 -7.4936 PRESSURE: 9195000 -122.448 92.7338 45.605 92.734 -104.565 -158.67 45.6045 -158.672 -372.995 GPRESSURE: 9195000 -29.3556 111.419 -0.826876 89.6457 -90.7799 -97.8707 103.269 -110.007 -373.603 PRESSAVG: 9195000 13.3027 -6.80145 31.2014 -6.80149 22.4853 4.67989 31.2014 4.67987 -23.7412 GPRESSAVG: 9195000 13.3369 -6.55216 31.5587 -6.83067 22.5168 4.45328 30.6835 4.56446 -23.7048 TIMING: 9195000 CPU: 24160.3, 0.00257061/step Wall: 24160.3, 0.00257061/step, 0.574817 hours remaining, 210.066406 MB of memory in use. ENERGY: 9195000 676.8508 1899.2799 1850.8001 101.1588 -213210.6947 18019.4010 0.0000 0.0000 34602.3617 -156060.8422 299.5553 -190663.2040 -155958.1929 298.8093 -200.0025 -164.5795 561439.4155 4.0156 4.0496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9195000 WRITING COORDINATES TO RESTART FILE AT STEP 9195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9196000 47.8969 -73.064 -13.4351 -73.064 3.86653 63.0769 -13.4349 63.0777 243.88 GPRESSURE: 9196000 -6.03406 -101 -27.6978 -4.63447 91.4686 54.8041 -24.699 47.4755 303.983 PRESSAVG: 9196000 -6.01084 -8.19426 10.5863 -8.19425 20.0064 20.9334 10.5863 20.9333 -7.2092 GPRESSAVG: 9196000 -5.80493 -8.60661 10.4492 -8.02724 19.8282 21.1651 10.9349 21.2767 -7.23552 TIMING: 9196000 CPU: 24162.9, 0.00260084/step Wall: 24162.9, 0.00260084/step, 0.580855 hours remaining, 210.066406 MB of memory in use. ENERGY: 9196000 632.1880 1878.5980 1833.5844 110.9706 -213712.9114 18451.8137 0.0000 0.0000 34497.5805 -156308.1762 298.6482 -190805.7567 -156207.6557 298.1431 98.5479 129.8060 562776.0960 2.2621 2.2626 LDB: ============= START OF LOAD BALANCING ============== 24167 LDB: ============== END OF LOAD BALANCING =============== 24167 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24167 LDB: ============= START OF LOAD BALANCING ============== 24167.2 LDB: Largest compute 5796 load 0.025760 is 21.5% of average load 0.119831 LDB: Average compute 0.001366 is 1.1% of average load 0.119831 LDB: TIME 24167.2 LOAD: AVG 0.119831 MAX 0.163327 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 24167.2 LOAD: AVG 0.119831 MAX 0.163327 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: TIME 24167.2 LOAD: AVG 0.119831 MAX 0.163327 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24167.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24167.2 PRESSURE: 9197000 -209.56 -41.3696 -9.63266 -41.3689 19.2027 -108.753 -9.63276 -108.753 -196.555 GPRESSURE: 9197000 -180.381 -63.6177 97.8283 -95.1539 55.0144 -178.632 -40.1245 -113.35 -161.56 PRESSAVG: 9197000 11.0708 -52.4849 62.7281 -52.4848 -4.80552 -16.0061 62.7281 -16.0061 12.9766 GPRESSAVG: 9197000 11.2693 -52.0043 62.7821 -52.4302 -4.83611 -15.8855 62.668 -16.3973 13.2901 TIMING: 9197000 CPU: 24165.5, 0.00257522/step Wall: 24165.5, 0.00257522/step, 0.574417 hours remaining, 209.898438 MB of memory in use. ENERGY: 9197000 630.6470 1882.8352 1811.0310 104.4991 -212890.2561 18162.0777 0.0000 0.0000 34304.6885 -155994.4776 296.9783 -190299.1661 -155903.1013 297.8458 -128.9706 -95.6422 563457.4055 6.4139 6.5744 PRESSURE: 9198000 -122.044 117.639 -24.5576 117.639 -59.3607 -59.4384 -24.557 -59.4383 48.0324 GPRESSURE: 9198000 -52.9258 123.929 -62.0896 131.77 -68.3052 -94.9899 -38.6143 -32.6457 81.6699 PRESSAVG: 9198000 -3.05812 9.0081 18.1154 9.0081 -8.36143 12.7963 18.1154 12.7963 31.9818 GPRESSAVG: 9198000 -3.26032 8.92058 17.8069 8.6414 -7.96917 12.6519 18.5113 13.0808 31.9497 TIMING: 9198000 CPU: 24168.1, 0.00256982/step Wall: 24168.1, 0.00256982/step, 0.572498 hours remaining, 209.898438 MB of memory in use. ENERGY: 9198000 645.0470 1840.6912 1835.9577 110.8493 -213007.0959 18248.0218 0.0000 0.0000 34598.3579 -155728.1710 299.5206 -190326.5289 -155639.3115 299.2164 -44.4573 -13.1871 563360.2796 6.8541 6.9067 PRESSURE: 9199000 -145.841 -78.2921 90.7187 -78.2922 -171.352 12.2081 90.7194 12.208 -101.47 GPRESSURE: 9199000 -91.7477 -141.614 101.746 -77.7738 -171.538 22.0246 123.669 -47.5172 -60.298 PRESSAVG: 9199000 31.8792 -36.7301 6.24402 -36.7302 -23.4939 -12.4152 6.24402 -12.4152 3.99441 GPRESSAVG: 9199000 31.7522 -36.6625 6.83831 -36.2461 -23.764 -12.0633 5.67815 -12.5817 4.22662 TIMING: 9199000 CPU: 24170.6, 0.00257034/step Wall: 24170.6, 0.00257034/step, 0.5719 hours remaining, 209.898438 MB of memory in use. ENERGY: 9199000 682.8138 1863.4642 1762.1491 104.3672 -212761.8944 18033.5060 0.0000 0.0000 34639.1772 -155676.4169 299.8740 -190315.5942 -155584.6222 299.1845 -139.5545 -107.8613 563265.7082 4.1266 4.0716 PRESSURE: 9200000 -183.188 45.5728 -0.738366 45.5737 86.7455 6.60143 -0.738078 6.59978 -31.6926 GPRESSURE: 9200000 -144.297 146.902 -23.3271 -27.1309 106.418 -81.5762 39.6213 33.7798 9.97871 PRESSAVG: 9200000 0.673982 -27.4786 23.4475 -27.4787 31.5789 46.4874 23.4475 46.4874 -40.6702 GPRESSAVG: 9200000 0.709937 -27.8055 23.2038 -27.4609 31.6187 46.5063 23.141 46.3557 -40.826 TIMING: 9200000 CPU: 24173.2, 0.00256698/step Wall: 24173.2, 0.00256698/step, 0.570441 hours remaining, 209.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9200000 635.9889 1853.8421 1809.5849 104.9168 -213071.6759 18198.2913 0.0000 0.0000 34958.7876 -155510.2642 302.6409 -190469.0518 -155408.2079 299.3105 -42.7116 -9.3000 562831.7738 -2.8058 -2.8324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9200000 WRITING COORDINATES TO RESTART FILE AT STEP 9200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24177.3 LDB: ============== END OF LOAD BALANCING =============== 24177.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24177.3 LDB: ============= START OF LOAD BALANCING ============== 24177.5 LDB: Largest compute 5796 load 0.025802 is 21.5% of average load 0.119859 LDB: Average compute 0.001363 is 1.1% of average load 0.119859 LDB: TIME 24177.5 LOAD: AVG 0.119859 MAX 0.166344 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 24177.5 LOAD: AVG 0.119859 MAX 0.166344 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 24177.5 LOAD: AVG 0.119859 MAX 0.166344 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24177.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24177.5 PRESSURE: 9201000 228.535 33.2533 -30.4612 33.2522 -63.077 1.76975 -30.4618 1.76978 -93.337 GPRESSURE: 9201000 296.576 55.6383 -37.8527 -5.92924 -24.0392 71.7405 -8.75934 -54.2268 -95.1082 PRESSAVG: 9201000 5.30065 -14.6333 4.92239 -14.6333 11.0546 5.11515 4.92241 5.11511 -10.1261 GPRESSAVG: 9201000 5.39516 -14.7054 5.10371 -14.4976 10.8562 4.99702 5.38264 5.23198 -10.1933 TIMING: 9201000 CPU: 24175.8, 0.00260078/step Wall: 24175.8, 0.00260078/step, 0.57723 hours remaining, 211.914062 MB of memory in use. ENERGY: 9201000 636.9559 1941.6044 1849.9206 113.3390 -212995.7359 18233.1166 0.0000 0.0000 34607.5632 -155613.2362 299.6003 -190220.7994 -155524.2897 299.2736 24.0403 59.1428 561899.8952 2.0764 2.0193 PRESSURE: 9202000 -200.501 142.01 131.703 142.01 -26.0334 -79.5844 131.702 -79.5844 -135.319 GPRESSURE: 9202000 -158.535 148.187 73.7137 159.345 -9.87291 -125.898 113.037 -36.7448 -91.7449 PRESSAVG: 9202000 -6.50091 23.0545 0.25298 23.0545 5.82612 1.21943 0.252977 1.21938 -13.536 GPRESSAVG: 9202000 -6.68064 23.435 0.45774 22.7085 5.91738 1.09728 0.0617365 1.44341 -13.4207 TIMING: 9202000 CPU: 24178.4, 0.00257504/step Wall: 24178.4, 0.00257504/step, 0.570801 hours remaining, 212.117188 MB of memory in use. ENERGY: 9202000 628.4353 1869.8297 1837.8841 97.6775 -213082.6627 18060.2738 0.0000 0.0000 34538.2294 -156050.3330 299.0001 -190588.5624 -155958.5198 298.7081 -120.6178 -86.7175 563539.9733 -4.7369 -4.7280 PRESSURE: 9203000 -70.726 94.3235 179.431 94.3229 87.0579 79.9956 179.431 79.9963 -268.685 GPRESSURE: 9203000 -54.2635 101.864 187.966 10.1616 102.526 56.4583 123.329 118.093 -202.22 PRESSAVG: 9203000 -6.00912 5.24409 -1.49337 5.24413 32.4376 -1.26542 -1.49338 -1.26547 -12.0805 GPRESSAVG: 9203000 -5.8326 5.54904 -1.57006 5.11769 32.4347 -1.23068 -1.71492 -1.46707 -12.2262 TIMING: 9203000 CPU: 24181, 0.00257345/step Wall: 24181, 0.00257345/step, 0.569733 hours remaining, 212.117188 MB of memory in use. ENERGY: 9203000 633.7390 1901.7712 1834.7764 103.2307 -212614.0316 17841.5481 0.0000 0.0000 34344.2445 -155954.7218 297.3208 -190298.9663 -155859.8647 298.3688 -84.1178 -51.3194 561701.6932 4.7827 4.7920 PRESSURE: 9204000 87.1448 -19.5549 -53.9206 -19.5554 180.449 -104.846 -53.9207 -104.846 72.6088 GPRESSURE: 9204000 94.2919 -5.19992 8.39891 -45.9786 205.907 -59.3459 -82.1875 -109.062 133.166 PRESSAVG: 9204000 -3.82096 7.45867 -1.14171 7.45866 9.64209 19.8619 -1.14174 19.8619 1.45559 GPRESSAVG: 9204000 -3.88801 6.94371 -1.39858 8.10126 9.66697 19.9469 -0.961545 20.1981 1.31887 TIMING: 9204000 CPU: 24183.6, 0.002585/step Wall: 24183.6, 0.002585/step, 0.571572 hours remaining, 212.117188 MB of memory in use. ENERGY: 9204000 635.3201 1826.8181 1808.1477 110.9071 -213336.9695 18419.1137 0.0000 0.0000 34501.7834 -156034.8794 298.6846 -190536.6628 -155939.4190 298.8082 113.4007 144.4549 560872.4019 2.4256 2.3659 LDB: ============= START OF LOAD BALANCING ============== 24187.6 LDB: ============== END OF LOAD BALANCING =============== 24187.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24187.6 LDB: ============= START OF LOAD BALANCING ============== 24187.8 LDB: Largest compute 5796 load 0.025920 is 21.6% of average load 0.119757 LDB: Average compute 0.001356 is 1.1% of average load 0.119757 LDB: TIME 24187.8 LOAD: AVG 0.119757 MAX 0.164102 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.102 MB LDB: TIME 24187.8 LOAD: AVG 0.119757 MAX 0.164102 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.102 MB LDB: TIME 24187.8 LOAD: AVG 0.119757 MAX 0.164102 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.102 MB LDB: ============== END OF LOAD BALANCING =============== 24187.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24187.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9205000 WRITING COORDINATES TO RESTART FILE AT STEP 9205000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9205000 -56.2392 64.599 -160.873 64.5995 -45.5771 -62.353 -160.873 -62.3533 35.2255 GPRESSURE: 9205000 14.5564 -5.87099 -159.568 121.514 -30.3782 -114.467 -59.7091 74.4079 53.7288 PRESSAVG: 9205000 50.6653 -33.0858 -4.057 -33.0858 -53.2616 -1.71546 -4.05703 -1.71543 10.7254 GPRESSAVG: 9205000 50.6521 -33.0964 -3.9573 -33.0689 -53.5533 -2.10167 -4.3088 -1.74845 10.9513 TIMING: 9205000 CPU: 24186.2, 0.00268036/step Wall: 24186.2, 0.00268036/step, 0.591913 hours remaining, 210.101562 MB of memory in use. ENERGY: 9205000 641.6711 1898.4558 1821.4114 110.3495 -212930.3718 18146.8545 0.0000 0.0000 34569.9021 -155741.7274 299.2743 -190311.6295 -155650.1172 298.9249 -22.1969 12.6356 561321.3955 2.7097 2.6834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9205000 WRITING VELOCITIES TO RESTART FILE AT STEP 9205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9206000 286.647 104.014 14.9096 104.013 -68.7719 79.4063 14.9086 79.4061 -28.9299 GPRESSURE: 9206000 278.007 105.896 -24.8702 164.203 -26.0514 173.526 135.47 106.867 47.5319 PRESSAVG: 9206000 37.3944 16.2503 25.3349 16.2502 -9.7653 26.8551 25.3349 26.8551 -15.6496 GPRESSAVG: 9206000 37.4794 16.1863 25.1581 15.8151 -9.72718 27.1252 25.6692 26.6337 -15.8415 TIMING: 9206000 CPU: 24188.8, 0.00258022/step Wall: 24188.8, 0.00258022/step, 0.569082 hours remaining, 210.101562 MB of memory in use. ENERGY: 9206000 651.5188 1896.4867 1845.2298 123.8893 -213366.2487 18496.3655 0.0000 0.0000 34350.7494 -156002.0092 297.3771 -190352.7586 -155907.9001 298.8238 62.9816 99.8292 560823.8813 3.9932 3.9702 PRESSURE: 9207000 220.235 -70.5148 -235.931 -70.5145 167.122 129.204 -235.932 129.204 150.314 GPRESSURE: 9207000 249.805 -79.0987 -278.213 -75.2833 199.93 5.16019 -251.399 172.402 190.043 PRESSAVG: 9207000 9.14135 14.5564 -18.3918 14.5564 -7.67316 15.5781 -18.3918 15.5781 2.53523 GPRESSAVG: 9207000 9.11572 14.5486 -18.3455 14.6928 -7.63741 15.8898 -18.6468 15.2184 2.47545 TIMING: 9207000 CPU: 24191.4, 0.00257431/step Wall: 24191.4, 0.00257431/step, 0.567064 hours remaining, 210.101562 MB of memory in use. ENERGY: 9207000 629.5354 1876.1418 1867.5171 100.1244 -213229.8433 18369.7496 0.0000 0.0000 34790.6466 -155596.1285 301.1853 -190386.7751 -155502.9024 299.0339 179.2235 213.2596 560433.4750 1.3345 1.3179 PRESSURE: 9208000 201.389 59.9026 -72.2474 59.9021 257.49 -1.52459 -72.2486 -1.52468 -57.8823 GPRESSURE: 9208000 200.013 52.8313 -80.0938 48.3068 285.451 8.35758 -80.7903 -35.1652 9.84427 PRESSAVG: 9208000 -48.1018 -1.11435 -2.23105 -1.11433 55.3701 0.658983 -2.23105 0.658974 -6.5115 GPRESSAVG: 9208000 -48.2292 -0.822363 -2.41386 -1.2094 55.5175 0.020302 -2.22312 1.00323 -6.45328 TIMING: 9208000 CPU: 24194, 0.00257205/step Wall: 24194, 0.00257205/step, 0.565852 hours remaining, 210.101562 MB of memory in use. ENERGY: 9208000 631.4143 1905.6486 1839.9399 99.8436 -212711.4761 18193.3962 0.0000 0.0000 34632.6989 -155408.5345 299.8179 -190041.2334 -155311.8199 299.6763 133.6655 165.1028 561083.9992 0.2523 0.2783 LDB: ============= START OF LOAD BALANCING ============== 24198 LDB: ============== END OF LOAD BALANCING =============== 24198 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24198 LDB: ============= START OF LOAD BALANCING ============== 24198.2 LDB: Largest compute 5796 load 0.023038 is 19.2% of average load 0.119865 LDB: Average compute 0.001367 is 1.1% of average load 0.119865 LDB: TIME 24198.2 LOAD: AVG 0.119865 MAX 0.164525 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.555 MB LDB: TIME 24198.2 LOAD: AVG 0.119865 MAX 0.164525 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: TIME 24198.2 LOAD: AVG 0.119865 MAX 0.164525 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24198.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24198.2 PRESSURE: 9209000 -100.894 111.11 117.754 111.11 -197.717 -13.7576 117.754 -13.757 106.751 GPRESSURE: 9209000 -54.5897 33.5979 132.515 105.35 -131.357 -1.29884 22.264 72.9757 78.0358 PRESSAVG: 9209000 -24.9704 -29.2295 11.7772 -29.2295 -10.7997 23.9878 11.7773 23.9877 41.1035 GPRESSAVG: 9209000 -25.1238 -29.4469 11.8549 -28.9563 -10.6822 24.6543 12.3922 23.9998 41.1417 TIMING: 9209000 CPU: 24196.5, 0.0025763/step Wall: 24196.5, 0.0025763/step, 0.566069 hours remaining, 210.578125 MB of memory in use. ENERGY: 9209000 648.7321 1894.5030 1818.8652 106.2462 -212752.2016 18177.9432 0.0000 0.0000 34765.6956 -155340.2163 300.9693 -190105.9119 -155248.5470 300.2056 -63.9535 -35.9703 562965.8334 1.7778 1.7786 PRESSURE: 9210000 122.656 64.8469 -97.4547 64.8464 -183.801 -170.144 -97.4555 -170.142 -39.42 GPRESSURE: 9210000 194.637 53.0937 -67.2705 101.541 -168.259 -202.14 -96.1675 -111.716 -35.3376 PRESSAVG: 9210000 -28.1899 2.69058 12.9713 2.6906 22.5664 6.0611 12.9713 6.06111 34.2445 GPRESSAVG: 9210000 -27.7012 3.34881 13.5009 2.42698 22.4636 6.05995 12.8701 5.61352 33.7813 TIMING: 9210000 CPU: 24199.1, 0.00256697/step Wall: 24199.1, 0.00256697/step, 0.563308 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9210000 645.8816 1904.6596 1818.5304 117.3051 -212957.4261 18151.9111 0.0000 0.0000 34547.5559 -155771.5824 299.0808 -190319.1383 -155676.8446 299.6576 -33.5215 -2.9864 562427.2785 9.5403 9.5146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9210000 WRITING COORDINATES TO RESTART FILE AT STEP 9210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9211000 -56.4456 96.8031 -24.2945 96.8028 -199.807 93.6938 -24.2945 93.6939 36.7065 GPRESSURE: 9211000 -89.5304 61.3828 -9.48675 42.1853 -70.8957 29.5373 -1.11234 63.3202 32.227 PRESSAVG: 9211000 36.7616 29.0375 -8.49312 29.0375 -25.6759 6.5963 -8.49312 6.59633 -14.4326 GPRESSAVG: 9211000 36.2761 28.9356 -8.76014 29.1275 -25.5467 6.29263 -8.44798 7.12961 -14.3752 TIMING: 9211000 CPU: 24201.7, 0.00259073/step Wall: 24201.7, 0.00259073/step, 0.567802 hours remaining, 210.703125 MB of memory in use. ENERGY: 9211000 624.8538 1878.2033 1846.9692 105.8253 -212890.9451 18044.3135 0.0000 0.0000 34515.5572 -155875.2229 298.8038 -190390.7801 -155774.4026 298.6919 -73.1822 -42.7330 563016.3303 -1.1156 -1.2152 PRESSURE: 9212000 -124.826 -50.1375 -109.223 -50.1369 -116.258 -10.0122 -109.223 -10.0121 -135.684 GPRESSURE: 9212000 -112.502 4.14663 -96.9088 -11.2822 -56.1523 48.0465 -171.031 -46.0002 -101.513 PRESSAVG: 9212000 5.33827 11.6901 5.20447 11.69 3.84569 -2.26955 5.20449 -2.26958 -17.9686 GPRESSAVG: 9212000 5.6857 11.3548 5.92127 11.9612 3.75904 -1.85457 4.88237 -2.74512 -18.0438 TIMING: 9212000 CPU: 24204.3, 0.00255987/step Wall: 24204.3, 0.00255987/step, 0.560326 hours remaining, 210.703125 MB of memory in use. ENERGY: 9212000 691.0152 1878.7876 1836.4989 98.6762 -212727.8159 17927.5270 0.0000 0.0000 34477.5357 -155817.7752 298.4747 -190295.3109 -155730.6388 299.2585 -125.5895 -90.0557 561309.1899 -2.9282 -2.8664 LDB: ============= START OF LOAD BALANCING ============== 24208.3 LDB: ============== END OF LOAD BALANCING =============== 24208.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24208.3 LDB: ============= START OF LOAD BALANCING ============== 24208.5 LDB: Largest compute 5796 load 0.025965 is 21.7% of average load 0.119794 LDB: Average compute 0.001366 is 1.1% of average load 0.119794 LDB: TIME 24208.5 LOAD: AVG 0.119794 MAX 0.16282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 24208.5 LOAD: AVG 0.119794 MAX 0.16282 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 24208.5 LOAD: AVG 0.119794 MAX 0.16282 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24208.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24208.5 PRESSURE: 9213000 122.695 -23.1041 273.611 -23.104 -2.18774 -13.5629 273.611 -13.5632 65.7041 GPRESSURE: 9213000 132.16 77.6014 268.854 -68.5166 21.6999 -11.4754 192.749 -62.9258 131.658 PRESSAVG: 9213000 34.4423 11.6898 -9.42857 11.6898 -28.5534 4.81961 -9.42858 4.81962 -15.9529 GPRESSAVG: 9213000 34.4336 12.0614 -9.85242 11.5554 -28.6733 4.78433 -9.33768 4.97647 -15.8713 TIMING: 9213000 CPU: 24206.8, 0.0025852/step Wall: 24206.8, 0.0025852/step, 0.565154 hours remaining, 210.578125 MB of memory in use. ENERGY: 9213000 661.5641 1882.5519 1852.3392 115.5969 -212979.4135 18371.7441 0.0000 0.0000 34689.9227 -155405.6946 300.3133 -190095.6173 -155303.5404 299.1294 62.0706 95.1726 564348.5380 -3.3547 -3.3703 PRESSURE: 9214000 -156.424 30.6682 141.46 30.6694 -64.7315 -47.0172 141.46 -47.0172 -153.092 GPRESSURE: 9214000 -90.8326 -1.19201 135.365 -61.1698 -64.1574 -50.5499 139.265 -128.024 -114.095 PRESSAVG: 9214000 -40.97 10.6656 11.5065 10.6656 8.46997 18.8002 11.5065 18.8002 23.6136 GPRESSAVG: 9214000 -41.0395 10.2926 11.545 10.6671 8.41958 18.5271 11.7646 18.5393 23.6686 TIMING: 9214000 CPU: 24209.4, 0.00257139/step Wall: 24209.4, 0.00257139/step, 0.561421 hours remaining, 210.777344 MB of memory in use. ENERGY: 9214000 632.2992 1915.3029 1807.8847 89.8468 -212677.2192 17992.3135 0.0000 0.0000 34596.6725 -155642.8996 299.5061 -190239.5721 -155546.5128 299.0252 -124.7491 -89.6948 563283.5034 -2.9622 -2.9838 PRESSURE: 9215000 -310.642 -7.44722 -189.167 -7.44709 -231.315 -114.825 -189.167 -114.827 -502.538 GPRESSURE: 9215000 -311.061 -48.3978 -226.633 7.71946 -195.11 -79.1256 -126.861 -182.14 -448.955 PRESSAVG: 9215000 -15.9194 -52.1835 -13.031 -52.1836 32.5232 -14.4045 -13.0311 -14.4045 5.1121 GPRESSAVG: 9215000 -15.7434 -51.8524 -12.9008 -52.8503 32.1144 -14.4375 -13.1111 -14.4579 5.23616 TIMING: 9215000 CPU: 24212, 0.00257855/step Wall: 24212, 0.00257855/step, 0.562266 hours remaining, 210.777344 MB of memory in use. ENERGY: 9215000 683.5234 1839.6447 1842.4869 101.9499 -212452.1246 17800.8346 0.0000 0.0000 34458.8568 -155724.8282 298.3130 -190183.6850 -155618.3379 299.0345 -348.1650 -318.3752 565834.1046 7.2386 7.2024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9215000 WRITING COORDINATES TO RESTART FILE AT STEP 9215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9216000 151.073 61.9287 -22.1352 61.9288 45.213 -220.695 -22.1346 -220.695 26.9585 GPRESSURE: 9216000 233.697 119.64 -15.5109 -27.2527 74.6417 -201.427 -45.1491 -120.969 3.29688 PRESSAVG: 9216000 31.9945 0.626492 -14.1648 0.626541 -2.24583 -39.8237 -14.1648 -39.8237 -17.4323 GPRESSAVG: 9216000 31.9095 0.25791 -14.3952 0.830856 -1.87469 -39.7154 -14.2724 -39.6465 -17.5068 TIMING: 9216000 CPU: 24214.6, 0.00259966/step Wall: 24214.6, 0.00259966/step, 0.566148 hours remaining, 210.777344 MB of memory in use. ENERGY: 9216000 652.3427 1876.3563 1845.9270 102.0788 -213219.9366 18504.6886 0.0000 0.0000 34384.0375 -155854.5057 297.6653 -190238.5432 -155763.2182 299.0165 74.4147 103.8786 562561.8955 4.1055 4.1760 LDB: ============= START OF LOAD BALANCING ============== 24218.6 LDB: ============== END OF LOAD BALANCING =============== 24218.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24218.6 LDB: ============= START OF LOAD BALANCING ============== 24218.9 LDB: Largest compute 5796 load 0.024883 is 20.8% of average load 0.119781 LDB: Average compute 0.001361 is 1.1% of average load 0.119781 LDB: TIME 24218.9 LOAD: AVG 0.119781 MAX 0.164112 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.484 MB LDB: TIME 24218.9 LOAD: AVG 0.119781 MAX 0.164112 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.484 MB LDB: TIME 24218.9 LOAD: AVG 0.119781 MAX 0.164112 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24218.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24218.9 PRESSURE: 9217000 -94.1726 133.062 -45.6902 133.062 -28.8459 -72.3849 -45.6909 -72.3854 0.586882 GPRESSURE: 9217000 -35.6495 44.3036 -43.5871 164.943 -53.2235 -32.492 -83.4583 -3.34732 68.4642 PRESSAVG: 9217000 32.4617 7.74451 -20.9876 7.74449 -34.7006 10.8618 -20.9875 10.8618 -0.360589 GPRESSAVG: 9217000 32.4809 7.92002 -20.8542 7.34462 -34.846 10.8326 -20.6243 10.8823 -0.120782 TIMING: 9217000 CPU: 24217.2, 0.00258575/step Wall: 24217.2, 0.00258575/step, 0.562401 hours remaining, 209.484375 MB of memory in use. ENERGY: 9217000 644.9645 1900.1151 1853.5783 110.8705 -213054.6511 18143.0036 0.0000 0.0000 34415.7433 -155986.3757 297.9397 -190402.1190 -155897.4450 298.2661 -40.8105 -6.8029 562528.1627 -0.8665 -0.8286 PRESSURE: 9218000 -46.6783 -46.914 -103.141 -46.9134 -65.0284 17.1026 -103.141 17.1016 24.0668 GPRESSURE: 9218000 0.915318 -111.167 -101.167 25.0501 -22.8797 60.0628 -64.3435 -55.1476 31.7964 PRESSAVG: 9218000 -10.3261 25.1932 -7.76543 25.1931 -15.2085 11.2004 -7.76544 11.2004 35.7578 GPRESSAVG: 9218000 -10.2129 25.4656 -7.88351 25.2643 -14.9628 11.1898 -7.82672 11.0454 35.6157 TIMING: 9218000 CPU: 24219.7, 0.00256664/step Wall: 24219.7, 0.00256664/step, 0.557531 hours remaining, 209.484375 MB of memory in use. ENERGY: 9218000 604.4565 1914.7507 1821.2577 110.9050 -212966.3960 18212.0866 0.0000 0.0000 34612.3681 -155690.5714 299.6419 -190302.9395 -155594.8521 299.1202 -29.2133 3.2773 563149.7075 3.4077 3.4800 PRESSURE: 9219000 -20.4808 -96.7485 -44.9859 -96.7481 -169.184 -19.8424 -44.9867 -19.843 -67.3393 GPRESSURE: 9219000 -8.26207 -159.999 -145.759 -99.7255 -178.056 9.01819 -0.0331108 19.916 29.329 PRESSAVG: 9219000 -1.88676 -34.977 -6.87741 -34.977 -17.5392 -2.58691 -6.87741 -2.58695 28.4935 GPRESSAVG: 9219000 -1.82486 -35.2568 -7.06658 -34.9925 -17.7645 -2.53591 -6.84841 -2.21364 28.7163 TIMING: 9219000 CPU: 24222.3, 0.00257242/step Wall: 24222.3, 0.00257242/step, 0.558072 hours remaining, 209.484375 MB of memory in use. ENERGY: 9219000 615.1846 1905.4264 1831.1156 116.7889 -212222.4424 17781.9837 0.0000 0.0000 34697.8556 -155274.0875 300.3820 -189971.9432 -155182.7364 300.3197 -85.6680 -52.3295 562297.9645 3.0225 3.0423 PRESSURE: 9220000 -44.7569 -65.7778 162.988 -65.7781 15.9793 -79.4321 162.989 -79.4318 147.373 GPRESSURE: 9220000 -6.96352 -63.5274 213.794 -58.23 82.9588 -7.1858 163.07 -84.4305 136.675 PRESSAVG: 9220000 9.11308 7.60636 -14.6167 7.60639 -15.9349 14.858 -14.6167 14.8579 7.64032 GPRESSAVG: 9220000 9.32169 7.64597 -14.5515 7.62791 -15.8687 14.7873 -14.3254 14.8325 7.34084 TIMING: 9220000 CPU: 24224.9, 0.00257524/step Wall: 24224.9, 0.00257524/step, 0.557968 hours remaining, 209.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9220000 624.0204 1943.9610 1825.9211 117.1648 -212615.9142 18070.2438 0.0000 0.0000 34536.7871 -155497.8159 298.9876 -190034.6030 -155407.7278 300.1762 39.5318 70.8900 561903.1511 0.2728 0.2646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9220000 WRITING COORDINATES TO RESTART FILE AT STEP 9220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24229 LDB: ============== END OF LOAD BALANCING =============== 24229 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24229 LDB: ============= START OF LOAD BALANCING ============== 24229.2 LDB: Largest compute 5796 load 0.025438 is 21.2% of average load 0.119807 LDB: Average compute 0.001367 is 1.1% of average load 0.119807 LDB: TIME 24229.3 LOAD: AVG 0.119807 MAX 0.165623 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.789 MB LDB: TIME 24229.3 LOAD: AVG 0.119807 MAX 0.165623 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: TIME 24229.3 LOAD: AVG 0.119807 MAX 0.165623 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: ============== END OF LOAD BALANCING =============== 24229.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24229.3 PRESSURE: 9221000 43.6164 -64.0265 35.7063 -64.0273 -118.497 -12.0911 35.7047 -12.0909 -3.10132 GPRESSURE: 9221000 66.665 -86.7656 -2.88529 -99.166 -86.0908 -1.0745 3.49471 42.5104 39.8161 PRESSAVG: 9221000 10.5157 -39.2808 -8.26531 -39.2807 9.64999 -10.0503 -8.2653 -10.0503 -8.00594 GPRESSAVG: 9221000 10.3102 -39.015 -8.17075 -39.2242 9.76478 -9.91268 -8.34481 -10.1399 -8.01516 TIMING: 9221000 CPU: 24227.6, 0.00267338/step Wall: 24227.6, 0.00267338/step, 0.578489 hours remaining, 211.089844 MB of memory in use. ENERGY: 9221000 672.2167 1917.9544 1838.2632 113.1990 -213155.7927 18251.8161 0.0000 0.0000 34718.5728 -155643.7706 300.5614 -190362.3434 -155548.6978 299.7929 -25.9941 6.7967 562446.8779 4.0532 4.0199 PRESSURE: 9222000 -180.793 -73.7655 90.7308 -73.7655 -111.5 30.8475 90.7299 30.8469 -382.893 GPRESSURE: 9222000 -168.589 -99.9529 -13.8372 -70.0752 -84.279 84.1255 152.267 51.6821 -315.684 PRESSAVG: 9222000 33.5842 -5.52589 32.9967 -5.52586 10.7898 31.3256 32.9967 31.3255 -17.2395 GPRESSAVG: 9222000 33.5102 -5.57541 33.2831 -6.17132 10.9013 31.1637 33.1616 31.056 -17.3292 TIMING: 9222000 CPU: 24230.1, 0.00257189/step Wall: 24230.1, 0.00257189/step, 0.555814 hours remaining, 211.292969 MB of memory in use. ENERGY: 9222000 623.0614 1869.5869 1814.3814 105.1220 -211908.7973 17573.2354 0.0000 0.0000 34604.3410 -155319.0692 299.5724 -189923.4102 -155221.7040 299.8584 -225.0619 -189.5175 562982.5628 9.0449 9.0274 PRESSURE: 9223000 -4.2755 219.48 -35.2671 219.481 71.9952 133.465 -35.2671 133.465 -45.2053 GPRESSURE: 9223000 36.1756 266.746 -99.6593 208.02 148.707 174.445 15.4872 65.3831 -64.4634 PRESSAVG: 9223000 -1.8607 32.9958 7.1984 32.9958 33.6192 -1.74028 7.1984 -1.74028 -38.1433 GPRESSAVG: 9223000 -1.86304 32.3408 7.08896 33.6507 33.4158 -1.88271 7.76727 -1.27182 -38.0811 TIMING: 9223000 CPU: 24232.7, 0.00257032/step Wall: 24232.7, 0.00257032/step, 0.55476 hours remaining, 211.292969 MB of memory in use. ENERGY: 9223000 623.1315 1872.8909 1849.9497 101.8095 -212192.9808 18014.2119 0.0000 0.0000 34593.0777 -155137.9095 299.4749 -189730.9872 -155049.8816 300.5700 7.5048 40.1399 561600.6023 -2.1283 -2.1761 PRESSURE: 9224000 -117.03 -77.3701 -28.4499 -77.3679 -137.514 97.0776 -28.45 97.0774 -458.867 GPRESSURE: 9224000 -92.4092 -82.5244 -42.5809 -56.4439 -121.553 130.701 -126.006 113.356 -400.214 PRESSAVG: 9224000 21.3782 20.2995 -55.7141 20.2995 10.6147 -5.17863 -55.7141 -5.17862 -9.83809 GPRESSAVG: 9224000 21.3816 20.6328 -56.034 20.0287 10.5707 -5.05637 -55.974 -5.12501 -9.53847 TIMING: 9224000 CPU: 24235.3, 0.00256734/step Wall: 24235.3, 0.00256734/step, 0.553405 hours remaining, 211.292969 MB of memory in use. ENERGY: 9224000 625.5941 1832.3695 1853.1945 110.8205 -211750.8850 17581.0837 0.0000 0.0000 34603.8698 -155143.9529 299.5684 -189747.8227 -155048.0932 300.5820 -237.8034 -204.7254 564772.2542 7.3849 7.4713 LDB: ============= START OF LOAD BALANCING ============== 24239.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24239.3 LDB: =============== DONE WITH MIGRATION ================ 24239.3 LDB: ============= START OF LOAD BALANCING ============== 24239.5 LDB: Largest compute 5796 load 0.024873 is 20.8% of average load 0.119747 LDB: Average compute 0.001366 is 1.1% of average load 0.119747 LDB: TIME 24239.6 LOAD: AVG 0.119747 MAX 0.164344 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.379 MB LDB: TIME 24239.6 LOAD: AVG 0.119747 MAX 0.164344 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.582 MB LDB: TIME 24239.6 LOAD: AVG 0.119747 MAX 0.164344 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24239.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24239.6 PRESSURE: 9225000 -43.9058 -64.8758 137.67 -64.8758 -204.188 43.5407 137.67 43.5413 -10.0168 GPRESSURE: 9225000 -48.9167 -179.803 47.6552 -55.4588 -121.686 14.5293 182.799 78.6258 10.4761 PRESSAVG: 9225000 -44.0099 9.47717 0.299561 9.47716 27.0518 -19.3756 0.299547 -19.3755 9.31388 GPRESSAVG: 9225000 -43.9465 9.36601 0.426612 9.80144 27.1482 -19.2915 0.223267 -19.8644 9.35631 TIMING: 9225000 CPU: 24237.8, 0.00257957/step Wall: 24237.8, 0.00257957/step, 0.555324 hours remaining, 210.835938 MB of memory in use. ENERGY: 9225000 632.5889 1916.9437 1820.5331 118.6813 -212597.5073 18061.1602 0.0000 0.0000 34616.1136 -155431.4865 299.6744 -190047.6001 -155334.3453 300.2835 -86.0367 -53.3756 563776.9076 -2.5481 -2.4807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9225000 WRITING COORDINATES TO RESTART FILE AT STEP 9225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9226000 325.682 39.9853 -42.0813 39.9851 101.558 -68.785 -42.0833 -68.7858 106.557 GPRESSURE: 9226000 369.567 -1.92071 8.75298 2.66193 69.8577 -56.9015 -45.3777 33.291 195.197 PRESSAVG: 9226000 5.49382 11.647 -12.6734 11.647 19.9326 2.05097 -12.6733 2.05096 -13.1825 GPRESSAVG: 9226000 5.82706 11.5719 -12.3117 11.3928 19.9097 1.88356 -12.36 2.18773 -13.2384 TIMING: 9226000 CPU: 24240.5, 0.00263551/step Wall: 24240.5, 0.00263551/step, 0.566636 hours remaining, 211.039062 MB of memory in use. ENERGY: 9226000 646.5732 1849.6160 1852.3937 109.3743 -212840.3228 18320.1024 0.0000 0.0000 34723.1934 -155339.0698 300.6014 -190062.2631 -155242.1046 299.9916 177.9320 211.5407 561712.0439 4.0813 4.1661 PRESSURE: 9227000 -160.151 159.37 -73.7019 159.371 -117.531 -77.1335 -73.7026 -77.1343 114.944 GPRESSURE: 9227000 -109.611 86.0455 -45.2239 129.658 -39.0729 -118.218 -59.5515 -137.616 86.8554 PRESSAVG: 9227000 -6.56537 6.87893 -15.3943 6.87891 4.39256 -13.2187 -15.3944 -13.2187 20.6657 GPRESSAVG: 9227000 -6.43508 7.10167 -15.8879 6.71424 4.53645 -12.7442 -15.155 -13.511 20.3866 TIMING: 9227000 CPU: 24243.1, 0.00257536/step Wall: 24243.1, 0.00257536/step, 0.552987 hours remaining, 211.039062 MB of memory in use. ENERGY: 9227000 624.9590 1917.5290 1836.9150 104.4207 -213161.0291 18186.5248 0.0000 0.0000 34538.5029 -155952.1778 299.0025 -190490.6806 -155853.7881 299.4690 -54.2459 -20.6095 560266.9518 6.1643 6.1627 PRESSURE: 9228000 -53.4668 139.741 53.2569 139.744 100.655 139.001 53.2566 139 211.271 GPRESSURE: 9228000 -17.6166 192.143 44.8142 81.849 154.342 242.323 36.6196 6.19938 220.552 PRESSAVG: 9228000 -30.8123 18.474 6.40621 18.474 9.36161 3.48243 6.4062 3.48242 15.4466 GPRESSAVG: 9228000 -30.9631 18.5512 6.91877 17.8955 9.46743 2.61967 6.18364 3.94715 15.6193 TIMING: 9228000 CPU: 24245.6, 0.00258369/step Wall: 24245.6, 0.00258369/step, 0.554059 hours remaining, 211.039062 MB of memory in use. ENERGY: 9228000 627.5739 1923.4490 1837.0309 118.0329 -213389.7139 18414.8685 0.0000 0.0000 34404.2141 -156064.5446 297.8399 -190468.7587 -155970.3215 298.2292 86.1533 119.0927 561382.0851 -2.0014 -1.9588 LDB: ============= START OF LOAD BALANCING ============== 24249.7 LDB: ============== END OF LOAD BALANCING =============== 24249.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24249.7 LDB: ============= START OF LOAD BALANCING ============== 24249.9 LDB: Largest compute 5796 load 0.025260 is 21.1% of average load 0.119785 LDB: Average compute 0.001371 is 1.1% of average load 0.119785 LDB: TIME 24249.9 LOAD: AVG 0.119785 MAX 0.160771 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.539 MB LDB: TIME 24249.9 LOAD: AVG 0.119785 MAX 0.160771 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.742 MB LDB: TIME 24249.9 LOAD: AVG 0.119785 MAX 0.160771 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24249.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24249.9 PRESSURE: 9229000 -192.983 19.2458 -124.78 19.2458 -8.64444 58.3322 -124.781 58.3324 -119.298 GPRESSURE: 9229000 -161.58 -44.2887 -104.29 120.782 32.4236 49.9881 -175.544 45.3057 -94.4934 PRESSAVG: 9229000 -5.79266 53.9449 -14.4888 53.9449 10.2802 22.4148 -14.4888 22.4148 3.46656 GPRESSAVG: 9229000 -5.822 54.1005 -14.7376 54.1592 10.3889 23.0676 -14.6901 21.7341 3.43406 TIMING: 9229000 CPU: 24248.2, 0.00258644/step Wall: 24248.2, 0.00258644/step, 0.55393 hours remaining, 209.554688 MB of memory in use. ENERGY: 9229000 631.5398 1872.2536 1841.5363 103.3221 -213019.0512 18116.8365 0.0000 0.0000 34491.7216 -155961.8412 298.5975 -190453.5628 -155871.6547 298.8027 -106.9752 -74.5500 561521.2875 2.6514 2.6670 PRESSURE: 9230000 160.812 109.537 -42.7312 109.538 84.2803 -162.118 -42.7307 -162.119 146.494 GPRESSURE: 9230000 183.116 125.635 -90.2613 113.6 134.449 -143.765 42.9136 -162.968 182.189 PRESSAVG: 9230000 -9.24565 4.80204 5.59275 4.80207 -14.8124 28.5134 5.59275 28.5134 5.62567 GPRESSAVG: 9230000 -9.18199 4.47432 5.04346 4.94581 -14.7885 28.1508 5.96643 28.7499 5.61889 TIMING: 9230000 CPU: 24250.8, 0.00257475/step Wall: 24250.8, 0.00257475/step, 0.55071 hours remaining, 209.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9230000 607.2443 1915.2634 1834.8647 102.3166 -213383.8185 18508.4827 0.0000 0.0000 34480.2251 -155935.4217 298.4980 -190415.6468 -155841.9561 299.0111 130.5288 166.5846 560926.9332 -6.1441 -6.1172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9230000 WRITING COORDINATES TO RESTART FILE AT STEP 9230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9231000 121.352 222.346 -48.9155 222.345 192.987 134.494 -48.9153 134.495 -210.742 GPRESSURE: 9231000 118.864 176.951 -30.5879 226.809 213.686 56.6117 -113.478 113.607 -143.391 PRESSAVG: 9231000 0.781275 26.0828 -13.0814 26.0828 7.26402 -13.922 -13.0815 -13.922 -10.1449 GPRESSAVG: 9231000 0.638182 26.312 -12.4961 26.2872 7.10412 -13.97 -13.443 -14.1345 -10.0903 TIMING: 9231000 CPU: 24253.4, 0.00258676/step Wall: 24253.4, 0.00258676/step, 0.55256 hours remaining, 209.589844 MB of memory in use. ENERGY: 9231000 609.8757 1882.5597 1855.6681 104.7536 -212840.5865 18377.2263 0.0000 0.0000 34445.8691 -155564.6339 298.2005 -190010.5030 -155475.2949 299.2125 34.5323 63.0530 564400.7175 -0.6999 -0.7827 PRESSURE: 9232000 -257.59 -98.7521 -129.83 -98.753 112.017 72.1681 -129.829 72.1681 80.5326 GPRESSURE: 9232000 -237.156 -122.365 -147.235 -155.205 123.683 74.0627 -126.935 25.0073 159.824 PRESSAVG: 9232000 21.2843 -12.8894 -1.60785 -12.8894 -15.5965 -0.0800191 -1.60785 -0.0799732 -2.71308 GPRESSAVG: 9232000 21.7013 -13.2516 -1.72875 -12.9515 -15.7553 -0.0372326 -1.18884 -0.108203 -2.84931 TIMING: 9232000 CPU: 24256, 0.00257282/step Wall: 24256, 0.00257282/step, 0.548869 hours remaining, 209.589844 MB of memory in use. ENERGY: 9232000 657.5705 1856.7071 1858.2716 109.5083 -212920.7449 18311.4802 0.0000 0.0000 34671.4690 -155455.7382 300.1536 -190127.2072 -155368.3106 299.4442 -21.6801 15.4506 563725.2487 0.9916 1.0322 LDB: ============= START OF LOAD BALANCING ============== 24260 LDB: ============== END OF LOAD BALANCING =============== 24260 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24260 LDB: ============= START OF LOAD BALANCING ============== 24260.2 LDB: Largest compute 5796 load 0.025855 is 21.6% of average load 0.119792 LDB: Average compute 0.001369 is 1.1% of average load 0.119792 LDB: TIME 24260.2 LOAD: AVG 0.119792 MAX 0.160744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.602 MB LDB: TIME 24260.2 LOAD: AVG 0.119792 MAX 0.160744 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: TIME 24260.2 LOAD: AVG 0.119792 MAX 0.160744 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24260.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24260.3 PRESSURE: 9233000 -84.7135 2.62445 100.291 2.62538 -244.689 55.9513 100.291 55.9505 -112.683 GPRESSURE: 9233000 -95.3533 7.13347 160.543 -0.860927 -185.645 21.0301 59.1364 127.825 -55.4493 PRESSAVG: 9233000 3.23889 -21.5416 6.87887 -21.5415 31.6389 -7.42418 6.8789 -7.42417 -29.9385 GPRESSAVG: 9233000 3.28041 -21.3744 7.30741 -21.6663 31.7933 -7.48008 6.50947 -7.08501 -30.0859 TIMING: 9233000 CPU: 24258.5, 0.00258137/step Wall: 24258.5, 0.00258137/step, 0.549975 hours remaining, 211.476562 MB of memory in use. ENERGY: 9233000 658.2943 1965.5755 1838.0268 114.6980 -212863.8151 18115.5963 0.0000 0.0000 34681.3576 -155490.2665 300.2392 -190171.6241 -155399.0677 299.7158 -147.3616 -112.1494 563018.6616 1.6464 1.6626 PRESSURE: 9234000 -25.287 43.2033 -132.267 43.2039 -51.4871 -73.7693 -132.268 -73.7705 -163.485 GPRESSURE: 9234000 -34.9683 28.8602 -140.472 58.5588 -29.1129 -48.1 -168.261 -96.4629 -64.642 PRESSAVG: 9234000 -3.98894 -3.96271 15.0398 -3.96275 12.9371 -11.6673 15.0398 -11.6674 6.2348 GPRESSAVG: 9234000 -4.05052 -4.29261 14.8771 -3.68041 12.8604 -11.2443 15.3079 -12.0838 6.4246 TIMING: 9234000 CPU: 24261.1, 0.00256707/step Wall: 24261.1, 0.00256707/step, 0.546214 hours remaining, 211.476562 MB of memory in use. ENERGY: 9234000 628.7478 1897.6659 1813.1840 108.9164 -212841.7998 18073.4499 0.0000 0.0000 34823.9863 -155495.8496 301.4739 -190319.8359 -155395.1163 299.6156 -80.0865 -42.9077 561846.0085 5.0610 5.0782 PRESSURE: 9235000 4.05102 43.335 -1.10058 43.335 -85.949 -1.96109 -1.10047 -1.96203 156.886 GPRESSURE: 9235000 59.6484 -16.6484 -90.842 106.924 -81.3963 -18.3539 -62.3117 22.7015 184.358 PRESSAVG: 9235000 10.7337 -0.686903 13.7297 -0.6869 2.11034 3.64687 13.7296 3.64689 -14.9481 GPRESSAVG: 9235000 10.7064 -0.299852 14.2779 -0.849494 2.21196 3.51745 13.7541 3.87428 -14.8816 TIMING: 9235000 CPU: 24263.7, 0.00257567/step Wall: 24263.7, 0.00257567/step, 0.54733 hours remaining, 211.476562 MB of memory in use. ENERGY: 9235000 645.4595 1893.8215 1819.8251 101.7252 -212934.0055 18163.1155 0.0000 0.0000 34699.2572 -155610.8015 300.3941 -190310.0586 -155516.5420 300.3143 24.9960 54.2033 561177.5256 -0.7013 -0.6544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9235000 WRITING COORDINATES TO RESTART FILE AT STEP 9235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9236000 -25.5414 -32.9299 -57.2557 -32.9295 12.3909 -14.4674 -57.2572 -14.4687 -177.838 GPRESSURE: 9236000 -2.83064 -87.2752 -81.0658 16.3772 35.4995 -56.0726 -4.53595 118.062 -134.937 PRESSAVG: 9236000 19.6265 36.3723 21.512 36.3723 39.5155 23.0928 21.512 23.0928 -48.7113 GPRESSAVG: 9236000 19.2275 36.1445 20.9009 36.4238 39.7535 22.6706 21.4168 23.4077 -48.5681 TIMING: 9236000 CPU: 24266.3, 0.00263755/step Wall: 24266.3, 0.00263755/step, 0.559746 hours remaining, 211.476562 MB of memory in use. ENERGY: 9236000 667.8532 1877.7671 1858.5257 108.9187 -212381.6408 17927.1466 0.0000 0.0000 34254.3806 -155687.0490 296.5428 -189941.4297 -155583.7240 299.8500 -63.6629 -34.0892 559965.3232 3.4769 3.4710 LDB: ============= START OF LOAD BALANCING ============== 24270.3 LDB: ============== END OF LOAD BALANCING =============== 24270.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24270.4 LDB: ============= START OF LOAD BALANCING ============== 24270.6 LDB: Largest compute 5796 load 0.026325 is 22.0% of average load 0.119808 LDB: Average compute 0.001363 is 1.1% of average load 0.119808 LDB: TIME 24270.6 LOAD: AVG 0.119808 MAX 0.161162 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 24270.6 LOAD: AVG 0.119808 MAX 0.161162 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 24270.6 LOAD: AVG 0.119808 MAX 0.161162 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 24270.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24270.6 PRESSURE: 9237000 -112.801 31.923 -59.8944 31.9219 -75.2104 -115.458 -59.8949 -115.457 -150.095 GPRESSURE: 9237000 -22.0964 -46.3083 -93.2231 93.811 -63.7069 -161.414 -155.804 -145.759 -166.365 PRESSAVG: 9237000 -41.3578 -6.42242 0.293924 -6.42237 18.2606 -16.5599 0.293953 -16.56 39.8256 GPRESSAVG: 9237000 -41.3338 -6.20315 0.217511 -6.44056 18.135 -16.0443 0.309167 -16.5248 40.0531 TIMING: 9237000 CPU: 24268.9, 0.00258474/step Wall: 24268.9, 0.00258474/step, 0.54782 hours remaining, 210.835938 MB of memory in use. ENERGY: 9237000 649.3641 1863.8203 1843.8052 115.1739 -212782.7213 17993.0008 0.0000 0.0000 34499.8513 -155817.7057 298.6679 -190317.5571 -155724.7248 299.3526 -112.7023 -84.0561 561309.6114 5.5761 5.6181 PRESSURE: 9238000 74.7182 11.4375 -46.9805 11.4393 22.9092 236.546 -46.9795 236.545 -113.275 GPRESSURE: 9238000 59.2941 -9.58473 -33.23 51.9733 83.6668 293.849 -84.7535 113.386 -65.9014 PRESSAVG: 9238000 -18.1452 -29.6103 -8.58802 -29.6103 30.7931 -21.0469 -8.58802 -21.0469 13.5416 GPRESSAVG: 9238000 -18.201 -29.5572 -8.21696 -29.7388 30.943 -20.9991 -8.58962 -21.0365 13.3077 TIMING: 9238000 CPU: 24271.5, 0.00256654/step Wall: 24271.5, 0.00256654/step, 0.543252 hours remaining, 210.835938 MB of memory in use. ENERGY: 9238000 625.2475 1862.4289 1847.4549 117.6460 -213144.6622 18138.9515 0.0000 0.0000 34895.4452 -155657.4882 302.0926 -190552.9334 -155559.5121 299.0832 -5.2160 25.6865 561821.4949 8.7298 8.6832 PRESSURE: 9239000 -160.202 63.4724 11.6112 63.4737 -125.411 -31.1848 11.6111 -31.1848 -45.1102 GPRESSURE: 9239000 -73.5742 66.2495 51.3844 128.41 -113.862 -54.8233 -6.99817 -24.3382 -38.1421 PRESSAVG: 9239000 10.2456 17.5958 -0.862114 17.5958 51.7595 -1.53092 -0.86214 -1.53092 -35.839 GPRESSAVG: 9239000 10.2925 17.6839 -1.26846 17.1645 51.642 -1.77 -0.835605 -1.32517 -35.74 TIMING: 9239000 CPU: 24274, 0.00256629/step Wall: 24274, 0.00256629/step, 0.542485 hours remaining, 210.835938 MB of memory in use. ENERGY: 9239000 670.4101 1870.8389 1835.3271 101.9400 -213243.7797 18187.4745 0.0000 0.0000 34494.9233 -156082.8660 298.6252 -190577.7893 -155986.0049 298.7145 -110.2413 -75.1926 561844.1345 8.7220 8.7315 PRESSURE: 9240000 83.6011 -8.79744 -95.513 -8.79755 -183.907 163.742 -95.5137 163.742 -147.461 GPRESSURE: 9240000 92.2127 5.41689 -24.1991 -63.4898 -106.306 135.733 -89.5794 336.028 -134.304 PRESSAVG: 9240000 27.878 -1.62385 -13.8655 -1.62387 -21.9188 5.98357 -13.8655 5.98358 -12.5051 GPRESSAVG: 9240000 27.7673 -1.79155 -13.435 -1.49444 -21.7642 5.93114 -14.2688 6.21977 -12.5444 TIMING: 9240000 CPU: 24276.6, 0.00256395/step Wall: 24276.6, 0.00256395/step, 0.541279 hours remaining, 210.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9240000 628.5891 1924.3549 1836.2179 116.7611 -212709.9230 18053.1724 0.0000 0.0000 34403.6498 -155747.1779 297.8350 -190150.8277 -155651.7463 298.4466 -82.5889 -49.4658 563494.2392 -2.1819 -2.1804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9240000 WRITING COORDINATES TO RESTART FILE AT STEP 9240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24280.8 LDB: ============== END OF LOAD BALANCING =============== 24280.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24280.8 LDB: ============= START OF LOAD BALANCING ============== 24281.1 LDB: Largest compute 5796 load 0.024141 is 20.2% of average load 0.119772 LDB: Average compute 0.001363 is 1.1% of average load 0.119772 LDB: TIME 24281.1 LOAD: AVG 0.119772 MAX 0.159398 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 24281.1 LOAD: AVG 0.119772 MAX 0.159398 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: TIME 24281.1 LOAD: AVG 0.119772 MAX 0.159398 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: ============== END OF LOAD BALANCING =============== 24281.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24281.1 PRESSURE: 9241000 14.5613 101.17 62.9027 101.17 198.559 307.309 62.9023 307.309 41.1226 GPRESSURE: 9241000 11.1195 140.653 44.2006 9.38641 204.766 194.392 23.5591 339.845 140.304 PRESSAVG: 9241000 12.4915 -0.965733 -3.54076 -0.965744 1.05434 37.951 -3.54071 37.9511 -1.45074 GPRESSAVG: 9241000 12.3501 -0.946252 -3.70537 -0.895383 0.849998 38.1312 -3.11622 37.4657 -1.15221 TIMING: 9241000 CPU: 24279.4, 0.00276763/step Wall: 24279.4, 0.00276763/step, 0.58351 hours remaining, 210.886719 MB of memory in use. ENERGY: 9241000 669.8697 1907.6828 1846.0130 113.8289 -212895.1370 18367.4252 0.0000 0.0000 34283.3585 -155706.9590 296.7937 -189990.3175 -155608.2504 299.5208 84.7476 118.7301 562145.5053 4.0317 4.0160 PRESSURE: 9242000 244.843 -93.5356 3.47919 -93.5361 178.869 -32.4906 3.4791 -32.49 -33.7702 GPRESSURE: 9242000 240.152 -149.743 26.1539 -94.0746 234.645 39.539 24.8229 -83.15 1.25781 PRESSAVG: 9242000 -28.4955 17.4677 -11.2491 17.4676 22.031 -16.5573 -11.2491 -16.5573 3.98804 GPRESSAVG: 9242000 -28.4717 17.3952 -11.5618 17.5645 22.2143 -15.9877 -11.387 -16.9499 3.81209 TIMING: 9242000 CPU: 24281.9, 0.00256714/step Wall: 24281.9, 0.00256714/step, 0.540526 hours remaining, 210.886719 MB of memory in use. ENERGY: 9242000 623.2943 1888.1248 1841.3543 114.2194 -213129.8192 18325.4147 0.0000 0.0000 34657.3617 -155680.0501 300.0314 -190337.4118 -155588.8448 299.2485 129.9808 158.6849 562013.8433 -0.8255 -0.8151 PRESSURE: 9243000 -132.61 -152.958 174.833 -152.959 -11.089 -49.7367 174.832 -49.737 -19.3498 GPRESSURE: 9243000 -75.358 -125.831 134.91 -140.705 3.12776 -92.5651 203.945 -12.4072 12.8769 PRESSAVG: 9243000 -5.50245 -7.10309 11.25 -7.10308 26.0818 -15.371 11.25 -15.371 -30.6309 GPRESSAVG: 9243000 -5.74723 -7.45903 11.3047 -7.05958 25.8632 -16.2436 11.3254 -15.0516 -30.5537 TIMING: 9243000 CPU: 24284.5, 0.00258075/step Wall: 24284.5, 0.00258075/step, 0.542674 hours remaining, 210.886719 MB of memory in use. ENERGY: 9243000 664.5179 1920.5106 1837.4633 119.9897 -212895.6746 18176.8362 0.0000 0.0000 34302.7106 -155873.6462 296.9612 -190176.3568 -155779.7183 298.6825 -54.3496 -19.7844 562245.4997 -3.3505 -3.4793 PRESSURE: 9244000 -163.695 48.979 70.9486 48.9785 -113.077 -70.3549 70.9475 -70.3542 38.9311 GPRESSURE: 9244000 -162.817 101.452 49.4387 -25.481 -72.813 -49.4342 92.5865 -87.0201 93.6552 PRESSAVG: 9244000 8.86712 7.08294 12.6771 7.08296 -24.7392 -56.0995 12.6771 -56.0995 29.7614 GPRESSAVG: 9244000 8.68203 7.25729 12.6472 7.066 -24.5765 -55.8425 12.7539 -55.5841 29.2756 TIMING: 9244000 CPU: 24287.1, 0.00257755/step Wall: 24287.1, 0.00257755/step, 0.541286 hours remaining, 210.886719 MB of memory in use. ENERGY: 9244000 646.6407 1889.1437 1859.4327 103.8013 -212745.5126 18151.5473 0.0000 0.0000 34234.7920 -155860.1549 296.3732 -190094.9469 -155765.4529 298.7642 -79.2803 -47.3250 562779.8750 4.6298 4.4604 LDB: ============= START OF LOAD BALANCING ============== 24291.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24291.1 LDB: =============== DONE WITH MIGRATION ================ 24291.1 LDB: ============= START OF LOAD BALANCING ============== 24291.4 LDB: Largest compute 5796 load 0.025039 is 20.9% of average load 0.119842 LDB: Average compute 0.001365 is 1.1% of average load 0.119842 LDB: TIME 24291.4 LOAD: AVG 0.119842 MAX 0.161722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.793 MB LDB: TIME 24291.4 LOAD: AVG 0.119842 MAX 0.161722 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 24291.4 LOAD: AVG 0.119842 MAX 0.161722 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24291.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24291.4 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9245000 WRITING COORDINATES TO RESTART FILE AT STEP 9245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9245000 81.809 -59.3835 -119.785 -59.383 -47.2601 69.4861 -119.785 69.4872 -263.215 GPRESSURE: 9245000 148.956 -28.8965 -184.955 -91.2594 25.5476 110.401 -132.611 32.9512 -303.01 PRESSAVG: 9245000 0.622602 -1.62217 1.41434 -1.62214 24.4422 29.9657 1.41433 29.9658 -19.5084 GPRESSAVG: 9245000 0.641203 -1.65926 1.18961 -0.944776 24.439 30.5693 1.55825 29.2756 -19.455 TIMING: 9245000 CPU: 24289.7, 0.00261044/step Wall: 24289.7, 0.00261044/step, 0.547468 hours remaining, 210.472656 MB of memory in use. ENERGY: 9245000 643.1504 1921.7046 1822.8805 112.7165 -212691.4250 17963.2246 0.0000 0.0000 34767.4795 -155460.2690 300.9847 -190227.7484 -155360.6541 299.9015 -76.2219 -42.8356 562092.8569 1.8521 1.8750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9245000 PRESSURE: 9246000 14.1954 -199.095 -25.3661 -199.096 -26.0274 -121.402 -25.365 -121.402 -169.207 GPRESSURE: 9246000 22.6044 -181.315 -45.47 -178.772 2.06855 -116.274 93.7784 -132.557 -109.726 PRESSAVG: 9246000 33.2109 -10.9387 13.9208 -10.9387 -4.41744 -13.5626 13.9208 -13.5626 -10.1119 GPRESSAVG: 9246000 33.2342 -11.298 14.326 -11.1639 -4.02145 -13.9587 13.7541 -12.9769 -10.3336 TIMING: 9246000 CPU: 24292.3, 0.00258452/step Wall: 24292.3, 0.00258452/step, 0.541314 hours remaining, 210.714844 MB of memory in use. ENERGY: 9246000 654.5650 1873.6335 1845.0947 98.2402 -212512.3149 18042.4347 0.0000 0.0000 34467.1635 -155531.1833 298.3849 -189998.3467 -155432.5170 300.3269 -60.3464 -28.3508 562166.8190 6.2272 6.2931 PRESSURE: 9247000 70.8634 113.274 -113.93 113.275 140.212 -22.3442 -113.931 -22.3444 28.1127 GPRESSURE: 9247000 88.8352 -6.76693 -156.478 176.822 161.618 -23.3777 -109.137 -68.8541 76.3868 PRESSAVG: 9247000 19.2563 -12.2456 32.6083 -12.2456 -26.934 31.238 32.6084 31.2379 1.22096 GPRESSAVG: 9247000 19.2429 -12.3271 32.2108 -12.1364 -27.1321 30.6911 32.6498 31.0124 1.43339 TIMING: 9247000 CPU: 24294.9, 0.00257614/step Wall: 24294.9, 0.00257614/step, 0.538842 hours remaining, 210.714844 MB of memory in use. ENERGY: 9247000 643.5352 1866.9488 1824.9950 110.9952 -212802.7156 18329.8728 0.0000 0.0000 34472.6598 -155553.7090 298.4325 -190026.3688 -155459.9159 299.7922 79.7295 108.9465 563399.9108 -2.1522 -2.1519 PRESSURE: 9248000 -237.548 30.8274 96.1839 30.8268 -54.5545 -119.051 96.1842 -119.05 40.3722 GPRESSURE: 9248000 -154.286 37.1701 119.004 23.1283 0.411923 -67.1111 51.1802 -124.527 1.2437 PRESSAVG: 9248000 -10.1512 28.5271 -31.5404 28.5271 -18.9911 -23.4866 -31.5404 -23.4866 39.6039 GPRESSAVG: 9248000 -10.1317 28.626 -31.6254 28.5389 -18.7282 -23.1313 -31.4781 -23.8045 39.4691 TIMING: 9248000 CPU: 24297.4, 0.00256499/step Wall: 24297.4, 0.00256499/step, 0.535797 hours remaining, 210.714844 MB of memory in use. ENERGY: 9248000 620.4266 1880.8794 1816.5366 100.1936 -212721.3498 17929.8649 0.0000 0.0000 34725.7212 -155647.7276 300.6232 -190373.4488 -155548.4903 298.8535 -83.9099 -50.8767 560903.4506 3.4872 3.5364 LDB: ============= START OF LOAD BALANCING ============== 24301.5 LDB: ============== END OF LOAD BALANCING =============== 24301.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24301.5 LDB: ============= START OF LOAD BALANCING ============== 24301.7 LDB: Largest compute 5796 load 0.024679 is 20.6% of average load 0.119885 LDB: Average compute 0.001360 is 1.1% of average load 0.119885 LDB: TIME 24301.7 LOAD: AVG 0.119885 MAX 0.164238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.379 MB LDB: TIME 24301.7 LOAD: AVG 0.119885 MAX 0.164238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: TIME 24301.7 LOAD: AVG 0.119885 MAX 0.164238 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: ============== END OF LOAD BALANCING =============== 24301.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24301.7 PRESSURE: 9249000 -14.3112 28.4573 164.275 28.4586 56.3422 -44.6963 164.275 -44.6971 40.195 GPRESSURE: 9249000 44.4227 17.5817 233.569 82.8118 37.3471 9.91405 114.489 -86.6561 83.4624 PRESSAVG: 9249000 -2.83895 -7.58089 -10.8638 -7.58085 16.2794 15.567 -10.8638 15.567 -10.7177 GPRESSAVG: 9249000 -3.06351 -7.52861 -10.3849 -7.75185 16.1142 16.2345 -10.9731 15.5223 -10.4212 TIMING: 9249000 CPU: 24300, 0.00258217/step Wall: 24300, 0.00258217/step, 0.53867 hours remaining, 210.867188 MB of memory in use. ENERGY: 9249000 633.4762 1896.5761 1804.7815 102.6225 -212078.1398 17783.3165 0.0000 0.0000 34483.9965 -155373.3705 298.5306 -189857.3670 -155270.0969 300.1305 27.4086 55.0774 560341.9880 0.9076 0.8765 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9250000 WRITING COORDINATES TO RESTART FILE AT STEP 9250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9250000 -58.5194 -26.9561 86.7566 -26.9556 -255.869 77.8141 86.7564 77.8139 3.93254 GPRESSURE: 9250000 -30.5895 -28.4705 162.484 -78.6945 -184.434 119.587 33.341 2.98794 8.50069 PRESSAVG: 9250000 18.9712 6.02104 3.08466 6.02108 23.1258 6.10951 3.08461 6.10947 -21.907 GPRESSAVG: 9250000 19.0382 5.99696 2.86789 6.35656 23.2867 5.54946 3.09378 6.25178 -22.3258 TIMING: 9250000 CPU: 24302.7, 0.00265936/step Wall: 24302.7, 0.00265936/step, 0.554034 hours remaining, 210.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9250000 641.9131 1910.4263 1826.4133 94.6101 -212761.7328 18052.7062 0.0000 0.0000 34758.4067 -155477.2571 300.9062 -190235.6638 -155377.2946 300.0231 -103.4854 -68.8410 561966.8112 6.7300 6.6664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9250000 PRESSURE: 9251000 131.193 154.58 -35.0768 154.579 -294.443 -87.0081 -35.0767 -87.0092 -234.402 GPRESSURE: 9251000 142.227 158.298 -1.57641 146.368 -237.235 -30.1829 33.3869 -160.4 -202.04 PRESSAVG: 9251000 11.6512 2.35064 2.4705 2.35064 2.23926 11.1235 2.4705 11.1236 7.52468 GPRESSAVG: 9251000 11.4932 2.01495 2.57915 2.3744 2.35865 11.9075 2.55402 11.3672 7.75085 TIMING: 9251000 CPU: 24305.3, 0.00257413/step Wall: 24305.3, 0.00257413/step, 0.535562 hours remaining, 210.867188 MB of memory in use. ENERGY: 9251000 662.6931 1928.7839 1841.8475 99.3469 -212768.5758 17905.8573 0.0000 0.0000 34664.2570 -155665.7900 300.0911 -190330.0471 -155570.6389 299.9375 -132.5507 -99.0159 562946.2918 7.1384 7.2009 PRESSURE: 9252000 66.9087 -2.46004 -141.663 -2.46119 201.63 26.5441 -141.663 26.5433 -53.3802 GPRESSURE: 9252000 92.0857 -13.5323 -76.0366 55.6235 231.59 17.6459 -145.884 38.8923 3.5915 PRESSAVG: 9252000 23.6185 9.07845 -18.9398 9.07845 25.8618 13.7826 -18.9398 13.7826 -51.4027 GPRESSAVG: 9252000 23.8675 9.91943 -18.8847 8.49127 25.7564 13.154 -18.7677 14.0193 -51.2416 TIMING: 9252000 CPU: 24307.8, 0.0025716/step Wall: 24307.8, 0.0025716/step, 0.534321 hours remaining, 210.867188 MB of memory in use. ENERGY: 9252000 612.6572 1899.3507 1844.5347 125.9678 -212651.7739 18106.5746 0.0000 0.0000 34680.4900 -155382.1988 300.2317 -190062.6888 -155290.0183 299.8689 71.7195 109.0889 562126.7911 -0.6408 -0.5392 LDB: ============= START OF LOAD BALANCING ============== 24311.8 LDB: ============== END OF LOAD BALANCING =============== 24311.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24311.8 LDB: ============= START OF LOAD BALANCING ============== 24312.1 LDB: Largest compute 5796 load 0.025750 is 21.5% of average load 0.119839 LDB: Average compute 0.001365 is 1.1% of average load 0.119839 LDB: TIME 24312.1 LOAD: AVG 0.119839 MAX 0.168611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.191 MB LDB: TIME 24312.1 LOAD: AVG 0.119839 MAX 0.168611 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: TIME 24312.1 LOAD: AVG 0.119839 MAX 0.168611 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: ============== END OF LOAD BALANCING =============== 24312.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24312.1 PRESSURE: 9253000 -270.87 108.826 9.40101 108.826 -160.509 32.3357 9.40164 32.3342 -31.3499 GPRESSURE: 9253000 -193.494 45.119 83.3569 141.102 -161.108 -25.8687 43.6567 66.8666 -11.1508 PRESSAVG: 9253000 -4.46637 9.52134 -13.2514 9.52138 -13.7819 17.064 -13.2514 17.0639 27.2447 GPRESSAVG: 9253000 -4.48953 8.96097 -13.3521 10.397 -13.974 17.4548 -13.1218 16.9446 27.2562 TIMING: 9253000 CPU: 24310.4, 0.00259221/step Wall: 24310.4, 0.00259221/step, 0.537883 hours remaining, 212.207031 MB of memory in use. ENERGY: 9253000 685.0574 1947.8067 1825.5428 113.7015 -212476.3535 17850.0427 0.0000 0.0000 34663.2094 -155390.9930 300.0821 -190054.2024 -155297.5868 300.9911 -154.2430 -121.9178 562905.6450 2.9988 2.9309 PRESSURE: 9254000 153.048 -40.7578 29.4194 -40.7586 -37.0193 35.0671 29.4193 35.0664 169.591 GPRESSURE: 9254000 141.409 3.23405 -9.8281 -27.5131 27.8439 10.9888 46.2169 -43.6141 223.146 PRESSAVG: 9254000 1.46741 23.909 12.8911 23.909 16.017 -3.53921 12.8911 -3.53921 -14.8127 GPRESSAVG: 9254000 1.68918 24.0028 13.3668 23.9473 15.8687 -4.30296 12.2308 -3.1228 -14.9246 TIMING: 9254000 CPU: 24313, 0.00257076/step Wall: 24313, 0.00257076/step, 0.532718 hours remaining, 212.410156 MB of memory in use. ENERGY: 9254000 638.2013 1896.0772 1839.5501 96.1386 -212856.8988 18187.4604 0.0000 0.0000 34781.1722 -155418.2989 301.1033 -190199.4711 -155321.9500 300.4651 95.2066 130.7997 560620.9798 0.8906 0.8778 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9255000 WRITING COORDINATES TO RESTART FILE AT STEP 9255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9255000 39.3456 98.5287 -2.8257 98.5302 326.495 -158.472 -2.82501 -158.471 180.519 GPRESSURE: 9255000 49.7422 196.652 -21.6463 103.25 327.648 -69.9575 5.59568 -177.885 256.124 PRESSAVG: 9255000 8.48709 -15.9357 13.7074 -15.9357 -14.2344 19.2418 13.7074 19.2417 5.84017 GPRESSAVG: 9255000 8.58616 -16.0225 13.1549 -16.5347 -14.3047 19.6943 14.1375 18.9998 5.79991 TIMING: 9255000 CPU: 24316, 0.00305709/step Wall: 24316, 0.00305709/step, 0.632648 hours remaining, 212.464844 MB of memory in use. ENERGY: 9255000 648.6893 1896.5099 1843.0888 105.2882 -213774.5311 18649.0770 0.0000 0.0000 34739.9994 -155891.8784 300.7468 -190631.8778 -155798.9371 299.7960 182.1197 211.1712 560560.7236 0.0309 0.0271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9255000 PRESSURE: 9256000 -153.989 -53.7392 -26.1045 -53.7385 -83.3245 -7.18314 -26.1051 -7.18355 9.82426 GPRESSURE: 9256000 -106.457 -2.41477 -6.62228 -137.594 -44.618 -74.7646 -15.7039 -41.9768 19.2845 PRESSAVG: 9256000 45.88 -16.8084 -2.14078 -16.8083 -42.9663 -38.0897 -2.1408 -38.0897 -0.974109 GPRESSAVG: 9256000 45.8106 -16.8054 -2.38238 -16.7775 -42.9458 -37.9639 -1.79163 -38.0398 -0.885187 TIMING: 9256000 CPU: 24318.6, 0.00257951/step Wall: 24318.6, 0.00257951/step, 0.533098 hours remaining, 212.464844 MB of memory in use. ENERGY: 9256000 634.0449 1904.7643 1791.4717 115.9336 -213106.5990 18102.6383 0.0000 0.0000 34658.2550 -155899.4911 300.0392 -190557.7461 -155808.9439 299.0435 -75.8297 -43.9303 560686.2759 0.6465 0.6599 LDB: ============= START OF LOAD BALANCING ============== 24322.6 LDB: ============== END OF LOAD BALANCING =============== 24322.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24322.6 LDB: ============= START OF LOAD BALANCING ============== 24322.9 LDB: Largest compute 5796 load 0.026248 is 21.9% of average load 0.119798 LDB: Average compute 0.001365 is 1.1% of average load 0.119798 LDB: TIME 24322.9 LOAD: AVG 0.119798 MAX 0.165521 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 24322.9 LOAD: AVG 0.119798 MAX 0.165521 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: TIME 24322.9 LOAD: AVG 0.119798 MAX 0.165521 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24322.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24322.9 PRESSURE: 9257000 -100.487 -0.720592 -24.6447 -0.720634 100.056 55.2207 -24.6454 55.2203 23.1198 GPRESSURE: 9257000 -53.2109 -10.0577 -10.8901 -16.3115 77.8998 21.5179 -1.43344 114.478 90.8913 PRESSAVG: 9257000 33.2504 -3.41229 5.62411 -3.41227 -24.8193 -5.29565 5.62409 -5.29567 -0.344467 GPRESSAVG: 9257000 33.5014 -3.61885 5.76955 -2.85964 -24.7504 -5.50508 5.09165 -5.37076 -0.58242 TIMING: 9257000 CPU: 24321.2, 0.00259069/step Wall: 24321.2, 0.00259069/step, 0.534691 hours remaining, 212.457031 MB of memory in use. ENERGY: 9257000 646.6985 1851.3132 1849.9369 107.5212 -212929.5140 18199.8274 0.0000 0.0000 34522.9062 -155751.3106 298.8675 -190274.2168 -155660.5777 299.0985 7.5632 38.5268 562216.8509 2.6956 2.7229 PRESSURE: 9258000 -220.128 -106.296 -25.6881 -106.296 60.1313 -88.0445 -25.6867 -88.0449 -232.268 GPRESSURE: 9258000 -144.164 -79.3931 -61.538 -118.932 45.6371 -69.9344 -26.2645 -45.1911 -186.321 PRESSAVG: 9258000 -2.00692 -24.8195 -27.8245 -24.8195 18.896 5.66006 -27.8245 5.66006 0.541607 GPRESSAVG: 9258000 -2.02721 -24.9048 -28.2124 -24.8868 18.9826 6.01042 -27.2161 5.74023 0.547166 TIMING: 9258000 CPU: 24323.8, 0.00257015/step Wall: 24323.8, 0.00257015/step, 0.529736 hours remaining, 212.457031 MB of memory in use. ENERGY: 9258000 650.1095 1884.9960 1824.7790 103.2426 -212965.2177 18106.7435 0.0000 0.0000 34681.6096 -155713.7375 300.2414 -190395.3472 -155618.3180 299.4191 -130.7548 -94.9495 562556.7962 5.8102 5.8342 PRESSURE: 9259000 -98.044 -38.7198 -83.9746 -38.7196 -177.865 186.162 -83.9746 186.162 -42.1795 GPRESSURE: 9259000 -100.795 -35.7576 -89.8174 -10.6096 -83.588 209.823 -77.3707 147.882 -21.2709 PRESSAVG: 9259000 14.0277 -30.6741 23.5151 -30.6741 13.8722 -11.0163 23.515 -11.0163 -19.6803 GPRESSAVG: 9259000 13.934 -30.9289 24.0217 -30.5852 14.2101 -11.1044 23.2282 -10.8582 -19.6271 TIMING: 9259000 CPU: 24326.3, 0.00256372/step Wall: 24326.3, 0.00256372/step, 0.527698 hours remaining, 212.457031 MB of memory in use. ENERGY: 9259000 662.1404 1882.1243 1811.0400 96.9081 -212648.9823 17938.1563 0.0000 0.0000 34466.0998 -155792.5134 298.3757 -190258.6132 -155692.9565 299.5252 -106.0294 -68.5513 561744.8229 2.7398 2.8390 PRESSURE: 9260000 -272.295 -75.7248 -91.0825 -75.7245 70.0287 -33.5516 -91.0819 -33.552 -225.799 GPRESSURE: 9260000 -180.955 -16.1481 -106.446 -125.747 31.9811 -72.8545 -101.456 -27.2236 -170.87 PRESSAVG: 9260000 -5.83723 -31.2096 9.18808 -31.2096 25.7907 8.49745 9.1881 8.49743 -14.3789 GPRESSAVG: 9260000 -5.82575 -31.0359 9.40829 -31.1998 25.5003 8.6831 9.05562 8.28059 -14.2697 TIMING: 9260000 CPU: 24328.9, 0.00256257/step Wall: 24328.9, 0.00256257/step, 0.52675 hours remaining, 212.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9260000 631.0318 1875.7125 1825.7132 110.9414 -212590.6658 17966.9248 0.0000 0.0000 34708.3557 -155471.9865 300.4729 -190180.3422 -155375.9952 299.4053 -142.6884 -106.6146 562930.5458 1.8582 1.8016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9260000 WRITING COORDINATES TO RESTART FILE AT STEP 9260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24333 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24333 LDB: =============== DONE WITH MIGRATION ================ 24333 LDB: ============= START OF LOAD BALANCING ============== 24333.2 LDB: Largest compute 5796 load 0.026033 is 21.7% of average load 0.119794 LDB: Average compute 0.001362 is 1.1% of average load 0.119794 LDB: TIME 24333.2 LOAD: AVG 0.119794 MAX 0.158942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.48 MB LDB: TIME 24333.2 LOAD: AVG 0.119794 MAX 0.158942 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: TIME 24333.2 LOAD: AVG 0.119794 MAX 0.158942 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: ============== END OF LOAD BALANCING =============== 24333.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24333.2 PRESSURE: 9261000 -145.656 82.4717 -68.5013 82.4714 232.384 -84.7316 -68.5005 -84.7327 -207.12 GPRESSURE: 9261000 -186.934 122.154 -115.676 43.5253 312.326 -35.1498 -129.111 -116.624 -138.045 PRESSAVG: 9261000 -38.4558 23.5817 -1.76425 23.5817 20.8355 -4.85862 -1.76424 -4.85863 15.429 GPRESSAVG: 9261000 -38.4337 23.2041 -1.83782 23.9191 20.8845 -4.44392 -1.8519 -5.38241 15.2673 TIMING: 9261000 CPU: 24331.5, 0.00260157/step Wall: 24331.5, 0.00260157/step, 0.534045 hours remaining, 211.511719 MB of memory in use. ENERGY: 9261000 655.6270 1826.9693 1842.5966 103.3760 -212828.3542 18178.1389 0.0000 0.0000 34825.9920 -155395.6544 301.4913 -190221.6463 -155294.9277 299.7168 -40.1307 -4.2175 561746.4806 -0.7305 -0.7606 PRESSURE: 9262000 -171.703 -128.66 -66.7671 -128.66 -255.039 17.4973 -66.7656 17.4975 -266.478 GPRESSURE: 9262000 -147.564 -160.345 -47.8007 -96.0308 -215.22 -10.993 -110.799 70.1565 -222.041 PRESSAVG: 9262000 20.6387 41.5869 -18.0453 41.587 2.67012 -39.6698 -18.0453 -39.6698 -15.0163 GPRESSAVG: 9262000 20.4586 42.0414 -18.0109 41.2996 2.9847 -39.9294 -17.9661 -39.3933 -15.1688 TIMING: 9262000 CPU: 24334.1, 0.00256982/step Wall: 24334.1, 0.00256982/step, 0.526813 hours remaining, 211.613281 MB of memory in use. ENERGY: 9262000 592.0378 1842.3945 1857.6334 115.4892 -212252.5596 17749.1855 0.0000 0.0000 34521.7445 -155574.0747 298.8574 -190095.8192 -155476.9919 299.1336 -231.0735 -194.9417 562502.6371 2.7642 2.7581 PRESSURE: 9263000 -96.595 -34.6473 -126.314 -34.6472 89.6862 -202.024 -126.313 -202.023 76.0058 GPRESSURE: 9263000 -66.1902 -32.0918 -60.9205 -95.9831 103.966 -134.293 -76.3898 -164.703 131.35 PRESSAVG: 9263000 -15.4453 12.9088 -20.6873 12.9088 8.97596 -15.0664 -20.6873 -15.0664 9.2147 GPRESSAVG: 9263000 -15.4233 13.0374 -21.1957 13.1017 8.76194 -15.61 -20.369 -14.778 9.25226 TIMING: 9263000 CPU: 24336.6, 0.00256442/step Wall: 24336.6, 0.00256442/step, 0.524993 hours remaining, 211.613281 MB of memory in use. ENERGY: 9263000 634.8502 1919.7525 1820.8826 99.0812 -212766.6993 18177.1363 0.0000 0.0000 34503.0427 -155611.9538 298.6955 -190114.9964 -155521.9711 299.8456 23.0324 56.3751 562499.7518 0.9151 0.8636 PRESSURE: 9264000 -300.47 -8.09082 48.4468 -8.0903 -282.358 -115.351 48.4467 -115.353 -48.6464 GPRESSURE: 9264000 -267.854 -91.0388 135.334 39.6009 -222.207 -137.091 18.3412 -62.9257 -45.9595 PRESSAVG: 9264000 7.46023 6.29564 -15.5635 6.29568 14.0002 27.4638 -15.5635 27.4638 -26.9778 GPRESSAVG: 9264000 7.51364 5.63762 -15.3977 6.64153 13.9457 28.1308 -15.7113 27.2881 -27.1473 TIMING: 9264000 CPU: 24339.2, 0.00256697/step Wall: 24339.2, 0.00256697/step, 0.524803 hours remaining, 211.855469 MB of memory in use. ENERGY: 9264000 690.1033 1894.6746 1835.9814 114.0280 -212858.5469 18039.1508 0.0000 0.0000 34481.6179 -155802.9909 298.5100 -190284.6088 -155713.2989 299.1269 -210.4913 -178.6735 562883.7602 -1.8391 -1.8960 LDB: ============= START OF LOAD BALANCING ============== 24343.2 LDB: ============== END OF LOAD BALANCING =============== 24343.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24343.2 LDB: ============= START OF LOAD BALANCING ============== 24343.5 LDB: Largest compute 5829 load 0.023317 is 19.4% of average load 0.119886 LDB: Average compute 0.001355 is 1.1% of average load 0.119886 LDB: TIME 24343.5 LOAD: AVG 0.119886 MAX 0.162768 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.523 MB LDB: TIME 24343.5 LOAD: AVG 0.119886 MAX 0.162768 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: TIME 24343.5 LOAD: AVG 0.119886 MAX 0.162768 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: ============== END OF LOAD BALANCING =============== 24343.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24343.5 PRESSURE: 9265000 3.62444 30.8794 29.225 30.8795 152.202 28.6913 29.2239 28.6883 111.128 GPRESSURE: 9265000 39.0026 52.489 -9.1458 95.1929 191.26 49.9031 38.3123 39.3119 137.919 PRESSAVG: 9265000 5.44285 -6.24742 4.68369 -6.24743 15.7453 20.5829 4.68371 20.5829 -14.2141 GPRESSAVG: 9265000 5.57881 -5.88916 4.71049 -6.50146 15.673 20.6762 4.61445 20.5902 -14.7086 TIMING: 9265000 CPU: 24341.8, 0.00259125/step Wall: 24341.8, 0.00259125/step, 0.529046 hours remaining, 210.550781 MB of memory in use. ENERGY: 9265000 598.5393 1867.5758 1822.0641 104.2878 -213302.3564 18377.5429 0.0000 0.0000 34753.2320 -155779.1146 300.8614 -190532.3466 -155687.0400 299.0109 88.9850 122.7271 561574.2604 2.3247 2.1811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9265000 WRITING COORDINATES TO RESTART FILE AT STEP 9265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9266000 14.0292 -6.66863 84.2278 -6.66878 -17.4686 88.0636 84.2281 88.063 42.5171 GPRESSURE: 9266000 83.1443 -101.217 92.4147 13.6238 9.72827 138.432 38.4342 105.101 48.6624 PRESSAVG: 9266000 6.92317 10.9645 -8.54131 10.9644 12.7319 -16.3235 -8.54129 -16.3235 -20.8559 GPRESSAVG: 9266000 6.66659 10.4303 -8.60573 10.9066 12.8094 -16.3877 -8.37116 -16.0464 -20.6087 TIMING: 9266000 CPU: 24344.5, 0.00264991/step Wall: 24344.5, 0.00264991/step, 0.540288 hours remaining, 210.550781 MB of memory in use. ENERGY: 9266000 631.6818 1837.4229 1809.8077 109.9749 -212978.8551 18254.0173 0.0000 0.0000 34615.6944 -155720.2562 299.6707 -190335.9506 -155615.4982 299.1418 13.0259 47.1783 563583.5306 -0.4003 -0.3776 PRESSURE: 9267000 159.877 34.6459 -6.15429 34.6462 -153.346 105.982 -6.15428 105.983 -29.0329 GPRESSURE: 9267000 206.555 85.2385 -28.1167 -9.73761 -149.439 125.201 6.56417 -2.47495 24.1958 PRESSAVG: 9267000 6.48293 0.930888 -14.7336 0.930817 16.2068 24.4441 -14.7337 24.4441 -27.5039 GPRESSAVG: 9267000 6.7488 1.93044 -15.183 1.07039 16.2004 24.2225 -15.0496 24.0866 -27.562 TIMING: 9267000 CPU: 24347, 0.00257584/step Wall: 24347, 0.00257584/step, 0.524469 hours remaining, 210.550781 MB of memory in use. ENERGY: 9267000 638.8200 1853.2827 1811.3515 102.9392 -213087.0400 18393.3792 0.0000 0.0000 34524.0773 -155763.1902 298.8776 -190287.2675 -155674.3232 298.8827 -7.5005 27.1039 563904.7869 -1.6047 -1.5376 PRESSURE: 9268000 -336.333 16.8241 -100.303 16.8252 -67.2551 -127.69 -100.304 -127.691 6.09917 GPRESSURE: 9268000 -348.849 -26.0624 34.9503 -28.1006 -54.0757 -176.477 -146.629 -99.2221 106.73 PRESSAVG: 9268000 -8.07547 11.8322 14.3362 11.8322 12.0173 44.273 14.3362 44.273 -7.66444 GPRESSAVG: 9268000 -8.17808 11.2962 14.6356 11.3704 12.1804 44.7122 14.9344 44.0813 -7.63923 TIMING: 9268000 CPU: 24349.6, 0.0025788/step Wall: 24349.6, 0.0025788/step, 0.524356 hours remaining, 210.550781 MB of memory in use. ENERGY: 9268000 654.5517 1882.7352 1822.1506 116.9125 -212769.4940 18059.0178 0.0000 0.0000 34726.0805 -155508.0457 300.6263 -190234.1262 -155407.5496 299.1722 -132.4963 -98.7314 562911.5097 -1.2409 -1.2123 LDB: ============= START OF LOAD BALANCING ============== 24353.6 LDB: ============== END OF LOAD BALANCING =============== 24353.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24353.6 LDB: ============= START OF LOAD BALANCING ============== 24353.9 LDB: Largest compute 5829 load 0.025944 is 21.7% of average load 0.119791 LDB: Average compute 0.001365 is 1.1% of average load 0.119791 LDB: TIME 24353.9 LOAD: AVG 0.119791 MAX 0.158775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 24353.9 LOAD: AVG 0.119791 MAX 0.158775 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: TIME 24353.9 LOAD: AVG 0.119791 MAX 0.158775 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: ============== END OF LOAD BALANCING =============== 24353.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24353.9 PRESSURE: 9269000 -109.252 -63.5026 -143.41 -63.5021 -307.534 100.312 -143.409 100.311 -167.949 GPRESSURE: 9269000 -53.6834 -21.6189 -112.6 -78.1682 -222.58 31.2339 -137.824 127.21 -210.199 PRESSAVG: 9269000 -10.0916 6.52998 -7.98819 6.52999 -28.9775 3.52366 -7.98822 3.52369 55.0704 GPRESSAVG: 9269000 -9.89905 6.87921 -8.35511 6.77105 -29.226 3.98072 -8.45045 3.54566 55.136 TIMING: 9269000 CPU: 24352.2, 0.00258117/step Wall: 24352.2, 0.00258117/step, 0.524122 hours remaining, 211.792969 MB of memory in use. ENERGY: 9269000 653.8619 1927.9768 1855.5404 112.3276 -212412.2876 17879.5579 0.0000 0.0000 34458.6175 -155524.4055 298.3109 -189983.0230 -155437.2316 299.5314 -194.9117 -162.1540 563938.9456 5.3338 5.3370 PRESSURE: 9270000 -19.1866 -66.703 9.28577 -66.703 -73.6439 -71.9336 9.28606 -71.9348 35.5828 GPRESSURE: 9270000 5.21901 -16.1166 45.7198 -93.7296 -4.58262 -59.1345 45.6945 -45.7803 50.4131 PRESSAVG: 9270000 1.40919 -17.3749 34.2483 -17.3749 3.8639 -14.8765 34.2482 -14.8764 -9.16496 GPRESSAVG: 9270000 1.43807 -17.8415 34.6754 -17.1608 4.00828 -15.3915 34.5197 -14.2451 -9.12664 TIMING: 9270000 CPU: 24354.8, 0.00256127/step Wall: 24354.8, 0.00256127/step, 0.519368 hours remaining, 211.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9270000 635.3545 1947.1885 1840.5820 122.3230 -213496.0375 18401.0892 0.0000 0.0000 34695.1769 -155854.3234 300.3588 -190549.5003 -155755.0071 299.5860 -19.0826 17.0165 563397.6300 -1.2973 -1.2268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9270000 WRITING COORDINATES TO RESTART FILE AT STEP 9270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9271000 -0.302563 29.8058 -149.68 29.8064 -69.2822 -124.262 -149.681 -124.263 -118.705 GPRESSURE: 9271000 19.7794 94.0302 -223.713 43.1678 -39.2552 -32.199 -116.445 -72.267 -70.674 PRESSAVG: 9271000 20.4453 2.11685 12.1317 2.11681 8.29505 1.22496 12.1316 1.22497 -35.2092 GPRESSAVG: 9271000 20.4509 1.98394 11.5327 2.44626 8.41791 1.04439 11.8582 1.3721 -35.0749 TIMING: 9271000 CPU: 24357.4, 0.00260723/step Wall: 24357.4, 0.00260723/step, 0.527965 hours remaining, 211.792969 MB of memory in use. ENERGY: 9271000 636.3336 1884.9558 1820.0091 112.9708 -212811.3917 18000.8998 0.0000 0.0000 34567.9099 -155788.3127 299.2571 -190356.2226 -155695.1375 299.3814 -62.7632 -30.0499 560940.6879 -2.1563 -2.0687 PRESSURE: 9272000 102.465 -54.7339 75.0578 -54.7341 -14.5738 -45.775 75.058 -45.7758 38.015 GPRESSURE: 9272000 179.173 -81.7321 72.5149 -57.9485 12.903 -7.3451 33.2156 -83.4983 27.9619 PRESSAVG: 9272000 -10.4439 23.9974 -17.4624 23.9973 19.0416 -16.0328 -17.4624 -16.0328 -15.9669 GPRESSAVG: 9272000 -10.4527 24.2313 -17.3511 23.426 19.3204 -15.8461 -17.2339 -16.2897 -15.995 TIMING: 9272000 CPU: 24359.9, 0.0025711/step Wall: 24359.9, 0.0025711/step, 0.519933 hours remaining, 211.792969 MB of memory in use. ENERGY: 9272000 636.6460 1899.3215 1841.9539 106.2771 -212932.3459 18288.6993 0.0000 0.0000 34376.2423 -155783.2058 297.5978 -190159.4481 -155693.6367 298.8458 41.9686 73.3459 564015.5682 -2.4564 -2.3758 LDB: ============= START OF LOAD BALANCING ============== 24364 LDB: ============== END OF LOAD BALANCING =============== 24364 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24364 LDB: ============= START OF LOAD BALANCING ============== 24364.2 LDB: Largest compute 5796 load 0.024760 is 20.7% of average load 0.119866 LDB: Average compute 0.001360 is 1.1% of average load 0.119866 LDB: TIME 24364.2 LOAD: AVG 0.119866 MAX 0.160649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 24364.2 LOAD: AVG 0.119866 MAX 0.160649 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 24364.2 LOAD: AVG 0.119866 MAX 0.160649 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: ============== END OF LOAD BALANCING =============== 24364.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24364.2 PRESSURE: 9273000 -40.114 -19.1113 -68.1375 -19.1114 -53.0806 -42.9312 -68.1369 -42.9307 69.6604 GPRESSURE: 9273000 -25.1054 17.8782 -104.753 -97.7492 -5.2869 -38.5104 -1.70221 -28.0127 101.615 PRESSAVG: 9273000 -18.0149 35.9996 -41.8009 35.9996 -3.12044 39.9268 -41.8009 39.9269 23.3332 GPRESSAVG: 9273000 -18.0482 36.3135 -41.6838 36.109 -3.24696 39.8094 -42.0298 39.6126 23.3713 TIMING: 9273000 CPU: 24362.5, 0.00258053/step Wall: 24362.5, 0.00258053/step, 0.521123 hours remaining, 211.605469 MB of memory in use. ENERGY: 9273000 613.9821 1883.1524 1815.3250 101.6506 -212811.8755 18183.9200 0.0000 0.0000 34487.2816 -155726.5639 298.5590 -190213.8455 -155633.9500 299.2832 -7.8447 23.7408 562309.0884 0.7326 0.6920 PRESSURE: 9274000 92.3108 37.4923 -135.764 37.4923 124.255 -121.85 -135.764 -121.852 -81.7699 GPRESSURE: 9274000 120.345 -22.023 -232.209 50.6514 132.53 -201.642 -39.4809 -61.1132 -34.4331 PRESSAVG: 9274000 -4.26661 17.7962 9.46699 17.7962 20.4319 5.92523 9.46695 5.92524 -20.1356 GPRESSAVG: 9274000 -4.12818 17.514 9.7854 17.7826 20.4848 6.09085 9.58909 6.19328 -19.9785 TIMING: 9274000 CPU: 24365.1, 0.00257297/step Wall: 24365.1, 0.00257297/step, 0.518883 hours remaining, 211.605469 MB of memory in use. ENERGY: 9274000 625.6850 1856.2418 1827.9795 105.2687 -213184.5815 18329.2131 0.0000 0.0000 34485.3738 -155954.8195 298.5425 -190440.1933 -155856.9057 298.9230 44.9321 72.8141 562111.0972 -1.3234 -1.2073 PRESSURE: 9275000 196.511 18.2568 -27.3296 18.2571 -365.4 -2.1924 -27.3285 -2.19136 -171.802 GPRESSURE: 9275000 263.451 94.8313 59.8187 -6.72324 -323.524 16.5764 -33.1482 17.9953 -182.111 PRESSAVG: 9275000 36.4508 -10.2679 -12.6481 -10.2679 -24.15 -10.5327 -12.6481 -10.5328 -17.943 GPRESSAVG: 9275000 36.4523 -10.3228 -12.9168 -10.5621 -24.3423 -10.8214 -12.4588 -10.8601 -17.7607 TIMING: 9275000 CPU: 24367.7, 0.00256884/step Wall: 24367.7, 0.00256884/step, 0.517335 hours remaining, 211.605469 MB of memory in use. ENERGY: 9275000 615.6314 1898.2113 1821.5036 107.7826 -212967.9956 18048.4708 0.0000 0.0000 34559.7670 -155916.6288 299.1866 -190476.3958 -155822.2886 298.3468 -113.5636 -80.7279 563654.9188 -1.8807 -1.8836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9275000 WRITING COORDINATES TO RESTART FILE AT STEP 9275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9276000 179.877 -5.40249 -4.54693 -5.40237 -308.901 -11.7962 -4.54764 -11.7957 -129.64 GPRESSURE: 9276000 148.824 13.3531 -69.1468 -12.2814 -221.296 -33.3758 32.5023 18.1313 -92.0019 PRESSAVG: 9276000 35.1194 6.23305 6.55047 6.2331 -10.9186 8.42711 6.55044 8.42708 -6.53271 GPRESSAVG: 9276000 35.1587 6.48381 6.17916 6.07716 -10.6068 8.70832 6.76106 8.59296 -6.72401 TIMING: 9276000 CPU: 24370.2, 0.00257746/step Wall: 24370.2, 0.00257746/step, 0.518355 hours remaining, 211.605469 MB of memory in use. ENERGY: 9276000 589.4307 1902.8657 1825.2460 108.7059 -212796.6812 17962.9489 0.0000 0.0000 34502.7020 -155904.7820 298.6925 -190407.4840 -155812.4365 298.5913 -86.2211 -54.8247 562660.8831 5.8894 5.9426 LDB: ============= START OF LOAD BALANCING ============== 24374.2 LDB: ============== END OF LOAD BALANCING =============== 24374.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24374.2 LDB: ============= START OF LOAD BALANCING ============== 24374.5 LDB: Largest compute 5829 load 0.022363 is 18.7% of average load 0.119851 LDB: Average compute 0.001354 is 1.1% of average load 0.119851 LDB: TIME 24374.5 LOAD: AVG 0.119851 MAX 0.162753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 24374.5 LOAD: AVG 0.119851 MAX 0.162753 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 24374.5 LOAD: AVG 0.119851 MAX 0.162753 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24374.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24374.5 PRESSURE: 9277000 -93.0048 80.8299 -51.2011 80.8312 6.88593 -46.6963 -51.201 -46.6961 42.3057 GPRESSURE: 9277000 5.15995 123.75 21.0002 78.1568 -17.0984 -4.36138 -77.7584 -103.016 75.338 PRESSAVG: 9277000 -15.729 -11.8843 10.4921 -11.8843 -5.42103 -2.78314 10.4921 -2.78311 23.5824 GPRESSAVG: 9277000 -15.7116 -11.6943 10.9976 -11.5511 -5.21766 -2.63453 9.90832 -3.23467 23.3484 TIMING: 9277000 CPU: 24372.8, 0.00257108/step Wall: 24372.8, 0.00257108/step, 0.516358 hours remaining, 209.863281 MB of memory in use. ENERGY: 9277000 628.5695 1887.0190 1796.9448 110.5568 -212867.8609 18154.0763 0.0000 0.0000 34626.0766 -155664.6180 299.7606 -190290.6946 -155568.5808 298.5672 -14.6044 21.1332 563452.0952 0.8108 0.8064 PRESSURE: 9278000 -14.8477 -7.0998 92.9795 -7.10071 -42.7879 19.4873 92.9789 19.4857 -94.2773 GPRESSURE: 9278000 9.93691 7.30871 22.6699 -28.3208 -71.0924 21.7957 138.337 -47.9138 5.47319 PRESSAVG: 9278000 -27.6506 -5.43079 15.6228 -5.43077 4.15034 -39.6266 15.6228 -39.6265 22.5453 GPRESSAVG: 9278000 -27.6077 -5.66444 15.158 -5.64148 4.36845 -39.4003 16.0568 -39.5391 22.5103 TIMING: 9278000 CPU: 24375.4, 0.00256469/step Wall: 24375.4, 0.00256469/step, 0.514362 hours remaining, 209.863281 MB of memory in use. ENERGY: 9278000 632.5531 1891.1715 1828.1000 113.3820 -213014.8937 18102.6861 0.0000 0.0000 34714.4403 -155732.5607 300.5256 -190447.0010 -155631.2701 299.4748 -50.6376 -18.5608 561102.8737 -0.3183 -0.2430 PRESSURE: 9279000 -141.169 10.2376 104.066 10.2386 -78.1046 70.6873 104.065 70.6876 -421.997 GPRESSURE: 9279000 -93.553 47.7126 37.4721 -29.5015 -15.0458 62.2748 -14.1485 76.2985 -435.595 PRESSAVG: 9279000 8.64128 14.8557 -11.2211 14.8557 27.7464 0.538355 -11.2211 0.538323 -31.6366 GPRESSAVG: 9279000 8.77996 14.9616 -10.8926 15.2104 27.4113 0.122122 -11.5884 1.01664 -31.5432 TIMING: 9279000 CPU: 24377.9, 0.0025667/step Wall: 24377.9, 0.0025667/step, 0.514053 hours remaining, 209.863281 MB of memory in use. ENERGY: 9279000 676.9863 1889.3139 1806.5355 108.0636 -212657.2083 17845.0748 0.0000 0.0000 34490.0547 -155841.1795 298.5831 -190331.2342 -155750.9568 298.8291 -213.7569 -181.3979 562845.4027 1.5837 1.5493 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9280000 WRITING COORDINATES TO RESTART FILE AT STEP 9280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9280000 -176.903 34.4133 64.2014 34.4148 144.855 -36.5072 64.201 -36.5076 93.9383 GPRESSURE: 9280000 -141.439 -53.2186 169.121 93.2211 147.738 11.2556 88.401 -34.6253 152.234 PRESSAVG: 9280000 -21.2645 -33.1956 13.9416 -33.1956 18.9039 -18.2085 13.9416 -18.2084 1.65652 GPRESSAVG: 9280000 -21.6214 -33.2382 14.0581 -33.1965 19.2978 -17.8762 13.8536 -18.4355 1.78411 TIMING: 9280000 CPU: 24380.6, 0.00263489/step Wall: 24380.6, 0.00263489/step, 0.526978 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9280000 650.8979 1912.0727 1831.8192 112.6829 -213133.4166 18253.2714 0.0000 0.0000 34563.3263 -155809.3461 299.2174 -190372.6724 -155717.3396 299.1228 20.6301 52.8443 562984.7189 -0.2347 -0.1798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9280000 LDB: ============= START OF LOAD BALANCING ============== 24384.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24384.6 LDB: =============== DONE WITH MIGRATION ================ 24384.6 LDB: ============= START OF LOAD BALANCING ============== 24384.9 LDB: Largest compute 5796 load 0.024586 is 20.5% of average load 0.119844 LDB: Average compute 0.001357 is 1.1% of average load 0.119844 LDB: TIME 24384.9 LOAD: AVG 0.119844 MAX 0.162907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 24384.9 LOAD: AVG 0.119844 MAX 0.162907 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 24384.9 LOAD: AVG 0.119844 MAX 0.162907 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24384.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24384.9 PRESSURE: 9281000 -209.096 -170.232 -31.5659 -170.231 -338.373 40.0539 -31.5659 40.0549 -217.512 GPRESSURE: 9281000 -184.582 -131.734 -1.04097 -208.844 -313.725 60.3312 -54.024 13.6011 -163.66 PRESSAVG: 9281000 -4.38073 -3.97494 4.45854 -3.97493 -8.19858 -5.10761 4.45854 -5.10758 19.2255 GPRESSAVG: 9281000 -3.94223 -4.15109 4.61793 -4.10332 -8.43159 -5.0319 4.58999 -5.50938 19.1645 TIMING: 9281000 CPU: 24383.2, 0.00258342/step Wall: 24383.2, 0.00258342/step, 0.515967 hours remaining, 212.066406 MB of memory in use. ENERGY: 9281000 657.0761 1864.9936 1835.9252 105.2699 -212337.0560 17644.8265 0.0000 0.0000 34517.3651 -155711.5996 298.8195 -190228.9647 -155609.8112 298.8538 -254.9939 -220.6558 562690.2753 2.2154 2.2636 PRESSURE: 9282000 -107.074 48.4118 7.81261 48.4112 -264.975 -59.5143 7.81226 -59.5139 -220.714 GPRESSURE: 9282000 -138.514 54.5128 5.08472 22.1072 -179.952 -44.4729 -44.6254 -22.7893 -169.242 PRESSAVG: 9282000 -9.33287 27.2906 8.39863 27.2907 -21.2103 12.3253 8.39861 12.3254 25.4448 GPRESSAVG: 9282000 -9.5052 27.4163 8.12796 27.6455 -21.3297 12.6037 8.35948 12.2594 25.6345 TIMING: 9282000 CPU: 24385.7, 0.00256947/step Wall: 24385.7, 0.00256947/step, 0.512467 hours remaining, 212.250000 MB of memory in use. ENERGY: 9282000 662.6156 1923.8193 1809.7009 104.3318 -212589.7846 18061.4642 0.0000 0.0000 34557.4560 -155470.3969 299.1666 -190027.8528 -155375.8109 299.1025 -197.5876 -162.5694 563145.8567 -1.6995 -1.7335 PRESSURE: 9283000 -188.812 31.9489 141.067 31.9494 -213.693 11.6565 141.067 11.6557 -51.3424 GPRESSURE: 9283000 -181.162 71.2515 127.879 41.0183 -191.779 -1.78301 120.828 17.8061 10.5439 PRESSAVG: 9283000 5.60392 -7.43268 10.6795 -7.43267 -12.8063 6.81493 10.6796 6.81494 18.1795 GPRESSAVG: 9283000 5.64029 -7.73451 11.1533 -7.74917 -12.6285 6.86866 10.6061 6.74598 18.0533 TIMING: 9283000 CPU: 24388.3, 0.00256078/step Wall: 24388.3, 0.00256078/step, 0.510022 hours remaining, 212.250000 MB of memory in use. ENERGY: 9283000 677.6294 1886.5614 1834.0422 103.0503 -212437.1796 17781.1535 0.0000 0.0000 34537.8623 -155616.8805 298.9969 -190154.7428 -155532.1031 299.8694 -151.2825 -120.7988 563275.9302 3.6591 3.6883 PRESSURE: 9284000 -298.293 -43.9603 -18.3798 -43.9603 -250.477 172.318 -18.3792 172.317 -572.512 GPRESSURE: 9284000 -282.311 -78.3567 -44.6643 53.9953 -213.769 104.822 -80.1566 190.166 -536.972 PRESSAVG: 9284000 -0.165308 -17.6747 17.2745 -17.6747 12.2181 -7.94437 17.2745 -7.9444 -8.30914 GPRESSAVG: 9284000 -0.501615 -17.4835 16.7895 -17.2089 12.3951 -8.29756 16.9549 -7.82746 -8.37112 TIMING: 9284000 CPU: 24390.8, 0.00255479/step Wall: 24390.8, 0.00255479/step, 0.508119 hours remaining, 212.250000 MB of memory in use. ENERGY: 9284000 658.0048 1881.6867 1812.4793 108.1424 -212364.2188 17657.4342 0.0000 0.0000 34478.1069 -155768.3644 298.4796 -190246.4713 -155672.9737 299.6709 -373.7608 -344.3507 562840.7564 1.2479 1.1741 LDB: ============= START OF LOAD BALANCING ============== 24394.9 LDB: ============== END OF LOAD BALANCING =============== 24394.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24394.9 LDB: ============= START OF LOAD BALANCING ============== 24395.1 LDB: Largest compute 5796 load 0.024354 is 20.3% of average load 0.119811 LDB: Average compute 0.001359 is 1.1% of average load 0.119811 LDB: TIME 24395.1 LOAD: AVG 0.119811 MAX 0.161797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 24395.1 LOAD: AVG 0.119811 MAX 0.161797 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 24395.1 LOAD: AVG 0.119811 MAX 0.161797 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: ============== END OF LOAD BALANCING =============== 24395.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24395.1 PRESSURE: 9285000 -94.086 140.051 37.501 140.052 -110.981 111.246 37.4989 111.244 3.27228 GPRESSURE: 9285000 -33.2573 87.1097 -4.26075 214.435 -89.6006 93.351 88.6755 27.1464 31.0866 PRESSAVG: 9285000 21.2145 -5.98901 -7.56996 -5.98901 -9.33769 2.25889 -7.56998 2.25884 -31.4199 GPRESSAVG: 9285000 21.4829 -6.14361 -7.6015 -6.25822 -9.32794 2.23979 -7.42682 1.6126 -31.6033 TIMING: 9285000 CPU: 24393.4, 0.00257464/step Wall: 24393.4, 0.00257464/step, 0.511353 hours remaining, 210.375000 MB of memory in use. ENERGY: 9285000 657.5025 1891.4533 1846.4383 115.0291 -212543.0512 17980.0773 0.0000 0.0000 34654.0817 -155398.4691 300.0030 -190052.5508 -155299.5725 299.2378 -67.2651 -30.5904 562343.0466 -6.5144 -6.4828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9285000 WRITING COORDINATES TO RESTART FILE AT STEP 9285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9286000 -183.181 180.039 -47.6054 180.042 -67.1937 123.485 -47.6049 123.484 261.303 GPRESSURE: 9286000 -135.663 165.457 -135.955 240.433 -79.0362 93.3914 -116.043 74.8296 319.834 PRESSAVG: 9286000 1.83795 -2.07151 -18.7272 -2.07149 -11.2232 -29.234 -18.7272 -29.2339 34.8087 GPRESSAVG: 9286000 1.96612 -1.83995 -18.5953 -1.92486 -11.5471 -28.5762 -18.8418 -28.8312 35.3402 TIMING: 9286000 CPU: 24396, 0.00259785/step Wall: 24396, 0.00259785/step, 0.51524 hours remaining, 210.578125 MB of memory in use. ENERGY: 9286000 634.3227 1847.0702 1845.5928 107.1941 -212881.1420 18052.6795 0.0000 0.0000 34672.3106 -155721.9719 300.1609 -190394.2826 -155631.8041 299.5969 3.6430 35.0448 560907.9563 8.4745 8.5864 PRESSURE: 9287000 -65.263 -177.151 43.067 -177.151 -343.219 -75.1774 43.0669 -75.1773 -340.63 GPRESSURE: 9287000 -15.4109 -264.632 -16.0379 -152.484 -271.442 -28.9965 41.4061 -79.6964 -357.106 PRESSAVG: 9287000 5.19069 -0.664065 11.9438 -0.664056 -36.3632 -8.70543 11.9438 -8.70541 41.4805 GPRESSAVG: 9287000 5.09838 -0.873349 12.1615 -0.868694 -36.0785 -9.01465 12.3308 -8.71368 41.2105 TIMING: 9287000 CPU: 24398.6, 0.00256045/step Wall: 24398.6, 0.00256045/step, 0.507112 hours remaining, 210.578125 MB of memory in use. ENERGY: 9287000 681.1261 1879.4548 1850.4881 119.1156 -213130.3572 18011.3060 0.0000 0.0000 34626.5759 -155962.2908 299.7649 -190588.8667 -155864.2654 299.3812 -249.7040 -214.6530 562231.8174 3.4360 3.4101 PRESSURE: 9288000 58.3565 35.1742 -17.2686 35.1746 48.2013 90.3899 -17.2685 90.3896 96.6019 GPRESSURE: 9288000 42.9518 -8.24437 -74.7271 70.711 124.429 72.0726 35.4011 225.902 123.92 PRESSAVG: 9288000 30.7259 -5.05051 13.9159 -5.0505 2.02114 17.9874 13.9159 17.9874 -23.9287 GPRESSAVG: 9288000 30.9793 -4.76144 14.0906 -4.83967 2.0666 17.7767 13.5388 18.2552 -24.1526 TIMING: 9288000 CPU: 24401.1, 0.00256299/step Wall: 24401.1, 0.00256299/step, 0.506902 hours remaining, 210.578125 MB of memory in use. ENERGY: 9288000 637.8466 1932.6411 1841.5814 111.4452 -212924.0756 18219.4939 0.0000 0.0000 34430.4667 -155750.6008 298.0672 -190181.0675 -155657.7282 298.6391 67.7199 97.1004 561649.2063 2.9395 2.9644 LDB: ============= START OF LOAD BALANCING ============== 24405.1 LDB: ============== END OF LOAD BALANCING =============== 24405.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24405.2 LDB: ============= START OF LOAD BALANCING ============== 24405.4 LDB: Largest compute 5796 load 0.022373 is 18.7% of average load 0.119919 LDB: Average compute 0.001353 is 1.1% of average load 0.119919 LDB: TIME 24405.4 LOAD: AVG 0.119919 MAX 0.164224 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.656 MB LDB: TIME 24405.4 LOAD: AVG 0.119919 MAX 0.164224 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: TIME 24405.4 LOAD: AVG 0.119919 MAX 0.164224 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: ============== END OF LOAD BALANCING =============== 24405.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24405.4 PRESSURE: 9289000 371.871 96.1933 103.418 96.1938 174.849 -84.7152 103.417 -84.7158 -17.5094 GPRESSURE: 9289000 442.327 123.288 164.309 -41.5384 148.954 -121.689 18.905 -59.8224 39.4838 PRESSAVG: 9289000 -1.48967 5.91538 28.2522 5.91541 -8.54981 -14.1167 28.2523 -14.1167 27.5734 GPRESSAVG: 9289000 -1.77952 5.722 27.8618 6.05021 -8.6572 -14.0078 28.2284 -14.3647 28.0052 TIMING: 9289000 CPU: 24403.7, 0.00257125/step Wall: 24403.7, 0.00257125/step, 0.507823 hours remaining, 210.613281 MB of memory in use. ENERGY: 9289000 606.4735 1831.2559 1864.0649 103.0915 -213064.0532 18503.2815 0.0000 0.0000 34617.3237 -155538.5622 299.6848 -190155.8858 -155439.5235 299.1538 176.4035 210.2549 563177.4038 5.8446 5.8562 PRESSURE: 9290000 126.286 149.148 173.379 149.147 -10.6396 -40.331 173.378 -40.3311 -16.2655 GPRESSURE: 9290000 153.111 163.925 83.9063 170.111 47.6377 -33.9858 141.725 -56.27 7.75855 PRESSAVG: 9290000 7.98097 12.1173 -31.9204 12.1172 -9.93729 -39.01 -31.9204 -39.01 -10.3766 GPRESSAVG: 9290000 7.9698 12.1609 -31.7574 11.8718 -9.69653 -39.1399 -31.612 -38.8343 -10.5727 TIMING: 9290000 CPU: 24406.3, 0.00257416/step Wall: 24406.3, 0.00257416/step, 0.507681 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9290000 610.2579 1888.5111 1825.8164 102.2028 -212593.2166 18195.0230 0.0000 0.0000 34437.7794 -155533.6261 298.1305 -189971.4055 -155455.0143 299.6408 33.1269 69.5025 562907.2304 -4.1110 -4.0998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9290000 WRITING COORDINATES TO RESTART FILE AT STEP 9290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9291000 -54.9833 -97.469 -41.0824 -97.469 -92.6776 -0.905069 -41.0832 -0.904654 -112.65 GPRESSURE: 9291000 -4.33904 -6.23721 -9.32433 -141.513 -86.1837 -17.3972 -131.223 19.2099 -74.0307 PRESSAVG: 9291000 12.1919 0.676533 -4.19272 0.676522 -12.9759 17.3894 -4.19278 17.3894 5.14702 GPRESSAVG: 9291000 12.1804 0.889716 -4.23528 0.589776 -13.1302 17.07 -3.9634 17.1967 5.23496 TIMING: 9291000 CPU: 24408.9, 0.0025884/step Wall: 24408.9, 0.0025884/step, 0.509771 hours remaining, 210.816406 MB of memory in use. ENERGY: 9291000 653.9142 1901.9012 1819.0278 102.3112 -212622.7418 18069.1611 0.0000 0.0000 34636.4644 -155439.9620 299.8505 -190076.4264 -155347.1555 300.2274 -86.7704 -54.8511 563716.8437 1.4543 1.4284 PRESSURE: 9292000 91.5545 26.9558 -235.266 26.9571 -47.0028 -128.052 -235.266 -128.051 64.4505 GPRESSURE: 9292000 79.4005 -22.1116 -269.263 63.0963 2.95069 -151.742 -233.502 -175.341 138.261 PRESSAVG: 9292000 21.3667 -22.9617 -30.4962 -22.9617 -34.4818 3.02198 -30.4963 3.02196 28.276 GPRESSAVG: 9292000 21.438 -23.0002 -30.5216 -22.717 -34.4492 3.61575 -30.7541 2.76778 28.3139 TIMING: 9292000 CPU: 24411.4, 0.00257491/step Wall: 24411.4, 0.00257491/step, 0.506399 hours remaining, 210.816406 MB of memory in use. ENERGY: 9292000 602.4107 1830.5131 1839.6746 105.3590 -213178.5381 18252.6525 0.0000 0.0000 34718.4778 -155829.4503 300.5605 -190547.9282 -155731.8131 299.4197 36.3341 73.5374 561865.5763 5.0536 5.1009 LDB: ============= START OF LOAD BALANCING ============== 24415.5 LDB: ============== END OF LOAD BALANCING =============== 24415.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24415.5 LDB: ============= START OF LOAD BALANCING ============== 24415.7 LDB: Largest compute 5829 load 0.022704 is 18.9% of average load 0.119884 LDB: Average compute 0.001351 is 1.1% of average load 0.119884 LDB: TIME 24415.7 LOAD: AVG 0.119884 MAX 0.165406 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.688 MB LDB: TIME 24415.7 LOAD: AVG 0.119884 MAX 0.165406 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.891 MB LDB: TIME 24415.7 LOAD: AVG 0.119884 MAX 0.165406 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.891 MB LDB: ============== END OF LOAD BALANCING =============== 24415.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24415.7 PRESSURE: 9293000 -77.6643 35.7902 120.008 35.79 326.139 -48.4818 120.009 -48.4806 36.5622 GPRESSURE: 9293000 -65.1443 26.035 10.3313 101.392 364.261 -61.3088 106.303 -34.7634 86.5514 PRESSAVG: 9293000 5.81508 31.3196 -18.069 31.3196 -65.6443 -41.349 -18.069 -41.3491 50.231 GPRESSAVG: 9293000 5.9102 31.1518 -18.1636 31.4666 -65.6977 -41.9103 -18.0395 -40.539 50.2463 TIMING: 9293000 CPU: 24414, 0.00258113/step Wall: 24414, 0.00258113/step, 0.506904 hours remaining, 211.347656 MB of memory in use. ENERGY: 9293000 645.4279 1889.5082 1827.6312 92.3072 -212643.0307 18211.3079 0.0000 0.0000 34493.9798 -155482.8686 298.6170 -189976.8484 -155377.1779 299.2914 95.0123 128.5559 561402.1233 -3.1994 -3.1804 PRESSURE: 9294000 -85.8187 47.9008 21.6144 47.902 -111.238 64.6784 21.6142 64.6786 -180.086 GPRESSURE: 9294000 -22.0597 57.1063 62.0851 -20.5509 -95.0311 153.492 -77.1166 31.8457 -153.812 PRESSAVG: 9294000 6.01501 -9.46815 -4.27185 -9.46814 -3.03055 -0.88189 -4.27184 -0.88188 10.9332 GPRESSAVG: 9294000 5.92337 -9.9255 -4.11303 -8.9583 -3.00138 -0.724534 -4.7175 -1.38061 11.1769 TIMING: 9294000 CPU: 24416.6, 0.00255967/step Wall: 24416.6, 0.00255967/step, 0.50198 hours remaining, 211.605469 MB of memory in use. ENERGY: 9294000 646.2783 1885.8699 1831.4417 103.7062 -212728.0542 18267.7878 0.0000 0.0000 34613.2653 -155379.7049 299.6497 -189992.9702 -155289.2009 299.8516 -125.7140 -90.3008 563567.4380 4.6392 4.6996 PRESSURE: 9295000 19.2142 -84.4068 -2.82359 -84.4073 -14.9854 97.2367 -2.8228 97.2368 267.692 GPRESSURE: 9295000 57.8379 -90.8355 -20.1784 -75.0891 12.8507 155.602 52.8079 93.8394 309.693 PRESSAVG: 9295000 -19.9654 -29.3194 -7.15711 -29.3194 -5.26723 -4.39038 -7.15715 -4.3904 37.4555 GPRESSAVG: 9295000 -19.9026 -29.282 -7.15646 -29.7121 -5.32037 -4.4889 -6.96332 -3.80442 37.3283 TIMING: 9295000 CPU: 24419.1, 0.00256143/step Wall: 24419.1, 0.00256143/step, 0.501613 hours remaining, 211.605469 MB of memory in use. ENERGY: 9295000 622.0821 1894.5713 1843.4951 100.0433 -212864.5348 18325.3131 0.0000 0.0000 34732.3809 -155346.6489 300.6809 -190079.0298 -155247.7837 300.4764 90.6404 126.7939 562647.1302 4.0743 4.0351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9295000 WRITING COORDINATES TO RESTART FILE AT STEP 9295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9296000 -68.3103 -41.4231 11.2822 -41.4234 128.136 29.0665 11.2814 29.0676 157.638 GPRESSURE: 9296000 -38.7393 -49.772 -41.5466 -53.1255 196.468 38.2114 -28.7963 13.698 169.305 PRESSAVG: 9296000 0.562537 -3.23604 16.6187 -3.23607 0.117335 12.8047 16.6187 12.8047 0.278359 GPRESSAVG: 9296000 0.457934 -3.17887 16.5199 -3.33925 0.277921 13.4016 16.7191 12.2035 0.285323 TIMING: 9296000 CPU: 24421.8, 0.00263999/step Wall: 24421.8, 0.00263999/step, 0.516264 hours remaining, 211.730469 MB of memory in use. ENERGY: 9296000 642.3627 1875.8941 1804.4034 98.6258 -212959.5721 18294.2780 0.0000 0.0000 34814.1099 -155429.8983 301.3884 -190244.0082 -155331.5543 300.0451 72.4877 109.0114 561961.8221 0.3194 0.3404 LDB: ============= START OF LOAD BALANCING ============== 24425.8 LDB: ============== END OF LOAD BALANCING =============== 24425.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24425.8 LDB: ============= START OF LOAD BALANCING ============== 24426.1 LDB: Largest compute 5829 load 0.022526 is 18.8% of average load 0.119828 LDB: Average compute 0.001360 is 1.1% of average load 0.119828 LDB: TIME 24426.1 LOAD: AVG 0.119828 MAX 0.164774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.148 MB LDB: TIME 24426.1 LOAD: AVG 0.119828 MAX 0.164774 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: TIME 24426.1 LOAD: AVG 0.119828 MAX 0.164774 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24426.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24426.1 PRESSURE: 9297000 -96.5515 -40.7998 37.4928 -40.7994 65.1368 -49.7353 37.4937 -49.7353 -139.389 GPRESSURE: 9297000 -20.8266 -56.5122 13.4148 -41.9053 76.5667 -45.7067 19.8361 -31.8753 -110.41 PRESSAVG: 9297000 -2.43664 25.3358 -6.32182 25.3358 6.41262 -0.257174 -6.32184 -0.257172 0.0221014 GPRESSAVG: 9297000 -2.00279 25.4794 -6.20369 24.9737 5.96128 -0.980295 -6.66134 0.639254 -0.00211816 TIMING: 9297000 CPU: 24424.4, 0.00258822/step Wall: 24424.4, 0.00258822/step, 0.505421 hours remaining, 211.089844 MB of memory in use. ENERGY: 9297000 639.1718 1894.9931 1838.1167 102.3485 -213262.1794 18070.1280 0.0000 0.0000 35031.3344 -155686.0870 303.2690 -190717.4214 -155590.0219 299.2709 -56.9346 -18.2232 562630.2134 1.3327 1.3188 PRESSURE: 9298000 229.257 36.4827 -149.359 36.4818 98.5433 8.60882 -149.358 8.6111 181.808 GPRESSURE: 9298000 263.593 34.2452 -213.28 -10.3887 124.552 -30.17 -161.727 -26.8182 212.282 PRESSAVG: 9298000 23.7928 -10.0643 16.2114 -10.0643 5.20894 -10.1816 16.2114 -10.1816 -6.20068 GPRESSAVG: 9298000 23.77 -10.3496 16.243 -9.60552 5.27231 -9.79665 16.1699 -10.2696 -6.23825 TIMING: 9298000 CPU: 24426.9, 0.00257015/step Wall: 24426.9, 0.00257015/step, 0.501178 hours remaining, 211.292969 MB of memory in use. ENERGY: 9298000 637.7630 1836.7550 1812.6274 99.9060 -212894.9240 18228.4849 0.0000 0.0000 34795.0868 -155484.3007 301.2237 -190279.3875 -155382.1246 299.6584 169.8697 200.1424 561715.9980 7.6004 7.6014 PRESSURE: 9299000 -210.446 -107.677 75.9079 -107.677 -182.513 1.01144 75.9077 1.00981 -151.364 GPRESSURE: 9299000 -173.338 -121.623 31.0751 -84.3958 -182.98 -33.6059 74.587 -85.1482 -88.2086 PRESSAVG: 9299000 9.32901 12.8114 14.7856 12.8114 -15.0352 -24.2837 14.7855 -24.2837 19.4599 GPRESSAVG: 9299000 9.40502 12.8536 14.6019 12.7406 -15.2072 -24.5065 14.7233 -24.0673 19.3641 TIMING: 9299000 CPU: 24429.5, 0.00257159/step Wall: 24429.5, 0.00257159/step, 0.500746 hours remaining, 211.292969 MB of memory in use. ENERGY: 9299000 614.9142 1861.2452 1831.5677 105.1675 -212805.7729 18044.5073 0.0000 0.0000 34476.9105 -155871.4604 298.4693 -190348.3709 -155776.5127 300.1017 -181.4411 -148.1755 564241.8801 4.5846 4.5206 PRESSURE: 9300000 32.4861 -54.3753 189.593 -54.3764 -75.6663 160.683 189.593 160.681 -4.93759 GPRESSURE: 9300000 83.7981 -92.1552 136.279 11.2566 -114.189 90.3465 136.841 150.613 81.2217 PRESSAVG: 9300000 -12.5855 3.88029 0.00830341 3.88029 23.5014 26.8204 0.00830244 26.8204 1.09622 GPRESSAVG: 9300000 -12.6769 4.28331 0.36084 3.71049 23.7401 27.5736 -0.183578 26.5996 1.25768 TIMING: 9300000 CPU: 24432.1, 0.00257323/step Wall: 24432.1, 0.00257323/step, 0.500351 hours remaining, 211.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9300000 640.4871 1831.2013 1803.8672 103.8977 -212638.0369 18029.9267 0.0000 0.0000 34381.8072 -155846.8498 297.6459 -190228.6570 -155750.7359 299.3662 -16.0393 16.9437 562277.0896 4.0040 4.1070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9300000 WRITING COORDINATES TO RESTART FILE AT STEP 9300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24436.1 LDB: ============== END OF LOAD BALANCING =============== 24436.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24436.1 LDB: ============= START OF LOAD BALANCING ============== 24436.4 LDB: Largest compute 5796 load 0.022441 is 18.7% of average load 0.119959 LDB: Average compute 0.001356 is 1.1% of average load 0.119959 LDB: TIME 24436.4 LOAD: AVG 0.119959 MAX 0.160714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.121 MB LDB: TIME 24436.4 LOAD: AVG 0.119959 MAX 0.160714 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: TIME 24436.4 LOAD: AVG 0.119959 MAX 0.160714 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24436.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24436.4 PRESSURE: 9301000 -24.5264 -183.031 -42.1776 -183.03 -416.125 -63.3856 -42.1775 -63.3842 -34.8129 GPRESSURE: 9301000 -42.0124 -78.8666 -18.3471 -298.305 -313.842 -29.6188 -23.4272 -36.5491 -7.33924 PRESSAVG: 9301000 -6.97718 -28.2668 -11.4591 -28.2669 -3.34341 12.8837 -11.4591 12.8837 -4.86164 GPRESSAVG: 9301000 -6.93611 -28.3183 -11.8056 -28.5576 -3.18725 12.5251 -11.5104 12.9537 -4.73737 TIMING: 9301000 CPU: 24434.7, 0.00262141/step Wall: 24434.7, 0.00262141/step, 0.508991 hours remaining, 210.375000 MB of memory in use. ENERGY: 9301000 617.8786 1860.8843 1833.4158 104.6335 -212968.5289 17998.4959 0.0000 0.0000 34531.8144 -156021.4063 298.9446 -190553.2208 -155936.7880 298.7870 -158.4881 -121.0645 563601.9504 -5.0607 -4.9536 PRESSURE: 9302000 -160.877 104.245 -199.357 104.244 -110.339 -65.7127 -199.357 -65.7135 -279.226 GPRESSURE: 9302000 -127.045 110.922 -174.582 175.062 -51.9 -47.7634 -123.798 -12.7487 -275.46 PRESSAVG: 9302000 -16.0869 9.25128 -31.5589 9.25127 24.7708 6.16572 -31.5589 6.16575 -8.91648 GPRESSAVG: 9302000 -15.9795 9.07021 -31.2725 9.4486 24.9682 5.93335 -31.4428 6.12814 -9.02131 TIMING: 9302000 CPU: 24437.3, 0.00256269/step Wall: 24437.3, 0.00256269/step, 0.496878 hours remaining, 210.632812 MB of memory in use. ENERGY: 9302000 671.1032 1927.5956 1879.6726 97.7464 -212985.1908 18028.5385 0.0000 0.0000 34429.1322 -155951.4024 298.0556 -190380.5345 -155854.1986 298.5026 -183.4807 -151.4683 561707.2618 -0.0775 -0.0109 PRESSURE: 9303000 2.40135 58.6459 -149.112 58.6455 -12.2858 -148.786 -149.112 -148.785 65.2353 GPRESSURE: 9303000 27.3093 114.396 -224.864 105.802 76.0736 -40.0675 -57.1481 -168.067 56.4832 PRESSAVG: 9303000 -29.2491 39.943 -9.13446 39.943 30.0826 -1.46328 -9.13442 -1.46335 14.5513 GPRESSAVG: 9303000 -29.4274 40.2012 -9.98888 39.7759 29.9959 -0.890077 -8.88081 -1.47388 14.5367 TIMING: 9303000 CPU: 24439.8, 0.00256343/step Wall: 24439.8, 0.00256343/step, 0.496308 hours remaining, 210.632812 MB of memory in use. ENERGY: 9303000 612.7389 1902.6609 1851.6257 105.1451 -213474.5133 18416.3902 0.0000 0.0000 34414.4135 -156171.5390 297.9282 -190585.9525 -156075.5037 298.2055 18.4503 53.2887 562963.7208 5.1283 5.0351 PRESSURE: 9304000 -159.606 -39.0573 -121.513 -39.056 -34.1097 -147.195 -121.512 -147.194 -356.407 GPRESSURE: 9304000 -117.207 11.6006 -160.176 -23.6905 4.94824 -141.648 -135.993 -117.912 -325.64 PRESSAVG: 9304000 1.09833 -3.54468 0.42158 -3.54469 30.4868 -15.7391 0.421637 -15.7391 -24.1771 GPRESSAVG: 9304000 1.34671 -3.41773 1.06183 -4.06467 30.2874 -16.0623 0.173909 -15.4767 -24.2418 TIMING: 9304000 CPU: 24442.4, 0.00256044/step Wall: 24442.4, 0.00256044/step, 0.495019 hours remaining, 210.632812 MB of memory in use. ENERGY: 9304000 642.2454 1940.2943 1832.5236 100.2648 -212524.3468 17896.3902 0.0000 0.0000 34376.2107 -155736.4177 297.5975 -190112.6284 -155650.9900 298.3551 -183.3743 -145.9665 563348.4869 2.4693 2.4641 LDB: ============= START OF LOAD BALANCING ============== 24446.4 LDB: ============== END OF LOAD BALANCING =============== 24446.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24446.4 LDB: ============= START OF LOAD BALANCING ============== 24446.7 LDB: Largest compute 5829 load 0.022825 is 19.0% of average load 0.119837 LDB: Average compute 0.001359 is 1.1% of average load 0.119837 LDB: TIME 24446.7 LOAD: AVG 0.119837 MAX 0.163384 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.051 MB LDB: TIME 24446.7 LOAD: AVG 0.119837 MAX 0.163384 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 24446.7 LOAD: AVG 0.119837 MAX 0.163384 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24446.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24446.7 PRESSURE: 9305000 -223.008 -0.613587 120.738 -0.612169 40.6531 110.923 120.738 110.923 -18.0776 GPRESSURE: 9305000 -142.06 19.5714 165.381 60.484 32.3075 57.2958 14.2672 18.8742 1.42467 PRESSAVG: 9305000 9.3336 3.60159 -5.75037 3.60161 -1.14595 -1.19807 -5.75037 -1.19809 -6.40506 GPRESSAVG: 9305000 9.47408 3.48178 -5.89857 4.07137 -1.26228 -1.40124 -5.75805 -1.91936 -6.39537 TIMING: 9305000 CPU: 24445, 0.00257501/step Wall: 24445, 0.00257501/step, 0.497119 hours remaining, 210.050781 MB of memory in use. ENERGY: 9305000 655.3467 1922.3504 1835.1415 107.4535 -212686.8169 18154.4247 0.0000 0.0000 34421.7891 -155590.3110 297.9921 -190012.1001 -155497.5894 299.5019 -66.8108 -36.1094 562193.5186 0.5942 0.6055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9305000 WRITING COORDINATES TO RESTART FILE AT STEP 9305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9306000 145.872 -46.1601 60.9703 -46.1601 160.546 53.5195 60.97 53.5197 -229.903 GPRESSURE: 9306000 193.084 -49.0457 177.317 -91.3752 200.719 111.285 -37.762 -93.5046 -224.863 PRESSAVG: 9306000 56.3025 -5.58936 15.1404 -5.58935 -31.516 5.77287 15.1404 5.77287 -9.39064 GPRESSAVG: 9306000 56.0223 -6.03124 15.5955 -5.89956 -31.2544 5.91378 15.1504 6.21893 -9.4059 TIMING: 9306000 CPU: 24447.5, 0.00257594/step Wall: 24447.5, 0.00257594/step, 0.496583 hours remaining, 210.050781 MB of memory in use. ENERGY: 9306000 653.6327 1842.2045 1809.8957 117.9231 -212776.1140 18236.8993 0.0000 0.0000 34647.3729 -155468.1859 299.9450 -190115.5588 -155375.6992 300.0918 25.5049 56.3135 563054.8390 5.1319 5.1207 PRESSURE: 9307000 -317.938 7.3217 -209.121 7.3208 -173.236 3.25945 -209.122 3.25845 123.386 GPRESSURE: 9307000 -282.559 59.9742 -140.842 -72.7006 -166.962 -36.6687 -270.764 11.7111 187.351 PRESSAVG: 9307000 -12.9199 -2.94095 -10.843 -2.94097 6.0994 4.97604 -10.843 4.97606 0.0747587 GPRESSAVG: 9307000 -12.9452 -2.7965 -11.185 -2.80224 5.9668 4.74999 -11.2722 4.99647 0.28967 TIMING: 9307000 CPU: 24450.1, 0.00256666/step Wall: 24450.1, 0.00256666/step, 0.494083 hours remaining, 210.050781 MB of memory in use. ENERGY: 9307000 636.2236 1909.7556 1809.1553 97.9902 -212351.9648 17933.1536 0.0000 0.0000 34448.2307 -155517.4556 298.2210 -189965.6864 -155420.3722 299.5224 -122.5960 -87.3899 562818.0405 -2.2486 -2.2296 PRESSURE: 9308000 35.9382 -24.9315 63.6396 -24.931 20.4899 -228.109 63.6394 -228.111 26.3762 GPRESSURE: 9308000 67.0548 12.6779 54.9006 -47.9561 33.9188 -230.555 125.855 -314.26 96.1548 PRESSAVG: 9308000 -5.48563 3.15741 -5.48859 3.1574 21.5662 -16.0958 -5.48858 -16.0959 -8.54573 GPRESSAVG: 9308000 -5.13597 2.98544 -5.75583 3.43239 21.6222 -15.9304 -5.10717 -16.2386 -8.73254 TIMING: 9308000 CPU: 24452.7, 0.00258244/step Wall: 24452.7, 0.00258244/step, 0.496402 hours remaining, 210.050781 MB of memory in use. ENERGY: 9308000 636.6340 1842.5620 1834.2201 106.9991 -213405.5111 18475.1921 0.0000 0.0000 34811.1132 -155698.7906 301.3625 -190509.9037 -155605.5793 299.4894 27.6014 65.7095 563136.9685 2.5116 2.5846 LDB: ============= START OF LOAD BALANCING ============== 24456.7 LDB: ============== END OF LOAD BALANCING =============== 24456.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24456.7 LDB: ============= START OF LOAD BALANCING ============== 24457 LDB: Largest compute 5829 load 0.022336 is 18.6% of average load 0.119871 LDB: Average compute 0.001356 is 1.1% of average load 0.119871 LDB: TIME 24457 LOAD: AVG 0.119871 MAX 0.164665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.562 MB LDB: TIME 24457 LOAD: AVG 0.119871 MAX 0.164665 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 24457 LOAD: AVG 0.119871 MAX 0.164665 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24457 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24457 PRESSURE: 9309000 189.884 55.9849 27.4117 55.9854 -268.67 9.42441 27.4128 9.42385 -173.391 GPRESSURE: 9309000 175.11 52.392 -15.6774 42.5803 -203.023 36.8739 24.0568 74.6153 -113.591 PRESSAVG: 9309000 5.66364 30.6905 -13.8474 30.6905 14.8942 -22.4955 -13.8474 -22.4955 -5.25125 GPRESSAVG: 9309000 5.51357 30.6507 -13.4448 30.4624 15.0137 -22.1342 -13.6756 -22.2903 -5.14544 TIMING: 9309000 CPU: 24455.3, 0.00258407/step Wall: 24455.3, 0.00258407/step, 0.495999 hours remaining, 210.800781 MB of memory in use. ENERGY: 9309000 654.6704 1889.2664 1825.3696 109.9147 -212412.0922 18036.4187 0.0000 0.0000 34289.0798 -155607.3727 296.8432 -189896.4525 -155505.5145 299.3630 -84.0587 -47.1678 562996.8642 5.1022 5.1273 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9310000 WRITING COORDINATES TO RESTART FILE AT STEP 9310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9310000 -189.015 75.2908 -131.456 75.2904 -161.301 90.2544 -131.455 90.2537 -251.543 GPRESSURE: 9310000 -191.713 -36.8342 -185.896 118.934 -108.062 39.6692 -105.914 123.679 -192.479 PRESSAVG: 9310000 22.7856 18.07 6.63874 18.07 -5.08761 -25.947 6.63879 -25.9471 -5.28943 GPRESSAVG: 9310000 22.7461 18.0261 6.33765 18.1197 -5.00384 -26.4093 6.83866 -25.6676 -5.29744 TIMING: 9310000 CPU: 24457.9, 0.00265765/step Wall: 24457.9, 0.00265765/step, 0.509383 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9310000 652.2480 1899.4843 1809.7958 107.6887 -212509.5516 17834.8006 0.0000 0.0000 34473.4956 -155732.0385 298.4397 -190205.5341 -155635.2776 299.3346 -200.6198 -164.0847 562640.2583 4.1362 4.1483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9310000 PRESSURE: 9311000 -109.815 -57.1781 -112.236 -57.1772 95.9221 -65.8398 -112.236 -65.84 -5.37039 GPRESSURE: 9311000 -54.8663 -3.70752 -109.077 -56.069 99.0509 -71.7426 -45.5191 -59.3475 32.4326 PRESSAVG: 9311000 5.79231 28.4777 -5.95501 28.4778 1.94772 -28.2445 -5.95497 -28.2445 7.10863 GPRESSAVG: 9311000 6.18331 29.1975 -5.63452 28.2668 1.66494 -27.3877 -6.31871 -29.1393 7.2014 TIMING: 9311000 CPU: 24460.5, 0.00257769/step Wall: 24460.5, 0.00257769/step, 0.493341 hours remaining, 210.816406 MB of memory in use. ENERGY: 9311000 670.1651 1854.8321 1815.3211 111.3268 -212787.6355 18267.6081 0.0000 0.0000 34511.5330 -155556.8493 298.7690 -190068.3824 -155468.8121 299.4306 -6.4211 25.5391 563098.7586 4.9496 5.0166 PRESSURE: 9312000 23.7043 31.4936 -41.7296 31.4936 152.515 21.4034 -41.7297 21.4037 2.79722 GPRESSURE: 9312000 40.9046 74.5186 -0.0637675 28.9126 186.014 93.0386 -69.2213 39.0942 56.4585 PRESSAVG: 9312000 22.6866 11.1668 4.06454 11.1668 23.9797 9.39409 4.06453 9.39408 -26.9896 GPRESSAVG: 9312000 22.6221 10.5527 3.74957 11.5123 23.9813 9.20718 4.01735 10.1199 -26.8282 TIMING: 9312000 CPU: 24463.1, 0.00257737/step Wall: 24463.1, 0.00257737/step, 0.492564 hours remaining, 210.816406 MB of memory in use. ENERGY: 9312000 646.1464 1963.7026 1820.7074 113.0593 -212783.5500 18184.0498 0.0000 0.0000 34685.7579 -155370.1265 300.2773 -190055.8845 -155281.4735 299.7740 59.6721 94.4592 562937.5572 6.5589 6.5917 LDB: ============= START OF LOAD BALANCING ============== 24467.1 LDB: ============== END OF LOAD BALANCING =============== 24467.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24467.1 LDB: ============= START OF LOAD BALANCING ============== 24467.4 LDB: Largest compute 5796 load 0.023408 is 19.5% of average load 0.119859 LDB: Average compute 0.001358 is 1.1% of average load 0.119859 LDB: TIME 24467.4 LOAD: AVG 0.119859 MAX 0.16107 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 24467.4 LOAD: AVG 0.119859 MAX 0.16107 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 24467.4 LOAD: AVG 0.119859 MAX 0.16107 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: ============== END OF LOAD BALANCING =============== 24467.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24467.4 PRESSURE: 9313000 -43.0547 20.2113 11.3696 20.2094 126.205 100.061 11.3695 100.06 -286.557 GPRESSURE: 9313000 -31.5016 83.4423 2.54929 15.0239 91.0739 60.7029 103.069 129.531 -156.869 PRESSAVG: 9313000 -28.5521 30.665 -9.22964 30.665 2.4758 5.16046 -9.22962 5.16042 30.8507 GPRESSAVG: 9313000 -28.3239 30.9057 -9.09229 30.3936 2.39606 5.40998 -9.39885 4.75771 30.6786 TIMING: 9313000 CPU: 24465.7, 0.00257792/step Wall: 24465.7, 0.00257792/step, 0.491953 hours remaining, 210.578125 MB of memory in use. ENERGY: 9313000 667.5094 1828.7924 1852.7482 112.0161 -212668.8341 18051.2385 0.0000 0.0000 34728.6527 -155427.8768 300.6486 -190156.5295 -155324.1178 300.5770 -67.8022 -32.4322 563259.1001 1.5915 1.5836 PRESSURE: 9314000 184.019 212.181 -69.5625 212.182 237.243 -130.502 -69.5609 -130.501 -175.216 GPRESSURE: 9314000 158.102 112.895 -82.5939 177.145 312.325 -113.078 -102.606 -144.928 -115.064 PRESSAVG: 9314000 -11.3723 -21.8048 0.991039 -21.8048 -0.0559583 3.14238 0.990986 3.14236 -1.55716 GPRESSAVG: 9314000 -11.6571 -21.914 0.860718 -21.6523 0.130405 2.7726 1.20998 3.62501 -1.4506 TIMING: 9314000 CPU: 24468.2, 0.00256794/step Wall: 24468.2, 0.00256794/step, 0.489335 hours remaining, 210.578125 MB of memory in use. ENERGY: 9314000 638.8810 1896.3795 1863.9479 119.0694 -212803.3600 18255.0983 0.0000 0.0000 34765.0924 -155264.8915 300.9641 -190029.9839 -155176.9540 300.0973 82.0153 118.4546 562456.2740 -4.3285 -4.3258 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9315000 WRITING COORDINATES TO RESTART FILE AT STEP 9315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9315000 126.39 43.5247 -27.885 43.525 -29.5186 132.053 -27.8857 132.053 -192.807 GPRESSURE: 9315000 181.348 103.342 -22.051 -54.0111 -10.5572 102.072 2.42704 107.845 -146.144 PRESSAVG: 9315000 29.6641 -14.6079 22.3222 -14.6079 -32.3768 7.36671 22.3222 7.36671 -3.82605 GPRESSAVG: 9315000 29.4934 -14.6524 22.4926 -14.6358 -32.4081 7.44525 22.0532 7.19986 -3.63016 TIMING: 9315000 CPU: 24470.9, 0.00262701/step Wall: 24470.9, 0.00262701/step, 0.499862 hours remaining, 210.578125 MB of memory in use. ENERGY: 9315000 655.3948 1905.0101 1810.5364 102.8610 -212675.1443 18003.3373 0.0000 0.0000 34689.6692 -155508.3354 300.3111 -190198.0046 -155417.4147 299.8860 -31.9786 8.2155 561735.9335 -2.1796 -2.1816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9315000 PRESSURE: 9316000 26.6475 -64.4065 17.3202 -64.4056 -281.386 -220.034 17.3204 -220.033 -29.1489 GPRESSURE: 9316000 45.7146 -75.8489 -41.2377 -77.0496 -199.885 -241.608 86.1296 -167.128 -46.3448 PRESSAVG: 9316000 3.01665 17.6151 11.2172 17.6151 -6.11177 5.33856 11.2171 5.33857 12.7233 GPRESSAVG: 9316000 3.09514 17.8993 10.9532 17.5631 -6.17778 5.55791 11.4094 5.07621 12.8062 TIMING: 9316000 CPU: 24473.5, 0.00258899/step Wall: 24473.5, 0.00258899/step, 0.491907 hours remaining, 210.578125 MB of memory in use. ENERGY: 9316000 646.4751 1834.0562 1845.6380 116.0250 -212449.0031 18051.6325 0.0000 0.0000 34211.0651 -155744.1112 296.1678 -189955.1763 -155655.0080 299.1357 -94.6292 -66.8383 563941.3056 3.2094 3.2412 LDB: ============= START OF LOAD BALANCING ============== 24477.5 LDB: ============== END OF LOAD BALANCING =============== 24477.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24477.5 LDB: ============= START OF LOAD BALANCING ============== 24477.7 LDB: Largest compute 5796 load 0.023015 is 19.2% of average load 0.119786 LDB: Average compute 0.001357 is 1.1% of average load 0.119786 LDB: TIME 24477.7 LOAD: AVG 0.119786 MAX 0.163029 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 24477.7 LOAD: AVG 0.119786 MAX 0.163029 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 24477.7 LOAD: AVG 0.119786 MAX 0.163029 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: ============== END OF LOAD BALANCING =============== 24477.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24477.7 PRESSURE: 9317000 -127.86 -66.1677 98.0999 -66.1684 -102.791 59.5126 98.0986 59.5118 -103.302 GPRESSURE: 9317000 -79.642 -109.303 58.4451 -60.1082 -41.1465 47.3655 46.9027 128.887 -121.804 PRESSAVG: 9317000 13.2135 9.56838 -11.4282 9.56838 -21.3033 -8.70415 -11.4282 -8.70417 -5.04642 GPRESSAVG: 9317000 13.2186 9.21895 -11.4191 9.72654 -21.2713 -8.81407 -11.3692 -8.43166 -5.04676 TIMING: 9317000 CPU: 24476, 0.0025951/step Wall: 24476, 0.0025951/step, 0.492347 hours remaining, 211.347656 MB of memory in use. ENERGY: 9317000 670.7232 1909.7230 1835.1741 111.8082 -212642.4949 18106.5299 0.0000 0.0000 34610.3471 -155398.1894 299.6244 -190008.5365 -155307.6457 299.1960 -111.3177 -80.8641 563971.9222 -4.3787 -4.3665 PRESSURE: 9318000 163.122 143.485 7.58126 143.485 15.4213 -3.22558 7.58094 -3.22473 -200.648 GPRESSURE: 9318000 200.903 106.556 36.9354 98.2606 85.2212 -44.9632 -5.61213 70.5045 -202.783 PRESSAVG: 9318000 8.534 6.15811 -12.2818 6.15813 10.455 -3.44787 -12.2818 -3.44793 -25.3183 GPRESSAVG: 9318000 8.82492 6.24122 -12.1544 6.33576 10.4704 -3.90371 -12.5955 -3.08167 -25.2297 TIMING: 9318000 CPU: 24478.6, 0.00257176/step Wall: 24478.6, 0.00257176/step, 0.487206 hours remaining, 211.347656 MB of memory in use. ENERGY: 9318000 638.2784 1936.2891 1830.7577 103.7018 -212719.9899 18010.2305 0.0000 0.0000 34772.5980 -155428.1344 301.0291 -190200.7324 -155339.2629 300.0529 -7.3684 27.7805 561543.2087 -2.1098 -1.9781 PRESSURE: 9319000 -176.552 24.4217 -24.3824 24.4217 179.108 -114.933 -24.3822 -114.934 -103.631 GPRESSURE: 9319000 -120.328 21.9151 -71.4148 80.8117 171.12 -157.69 -15.1269 -76.4593 -50.0585 PRESSAVG: 9319000 -8.19832 -14.0378 -3.53614 -14.0378 -15.6966 5.16701 -3.53617 5.167 27.0562 GPRESSAVG: 9319000 -8.0436 -13.963 -3.39538 -14.0712 -15.6471 5.74808 -3.43119 4.55822 26.8304 TIMING: 9319000 CPU: 24481.2, 0.00256732/step Wall: 24481.2, 0.00256732/step, 0.485651 hours remaining, 211.347656 MB of memory in use. ENERGY: 9319000 644.0017 1869.4130 1819.0874 113.3662 -212690.2271 18037.7019 0.0000 0.0000 34419.3950 -155787.2619 297.9713 -190206.6569 -155699.8615 299.5477 -33.6915 0.2446 562718.3515 1.0538 1.0466 PRESSURE: 9320000 279.34 21.9501 95.9825 21.9506 -149.743 -109.564 95.9833 -109.564 43.9538 GPRESSURE: 9320000 357.634 0.819238 107.767 -18.5286 -136.3 -151.945 28.2594 -83.2286 57.8784 PRESSAVG: 9320000 -35.7245 6.10919 14.2954 6.10918 18.4137 14.0986 14.2954 14.0986 4.99932 GPRESSAVG: 9320000 -35.8419 5.93132 14.0666 6.28335 18.2714 13.7426 14.5406 14.3691 5.08654 TIMING: 9320000 CPU: 24483.7, 0.00255739/step Wall: 24483.7, 0.00255739/step, 0.483062 hours remaining, 211.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9320000 600.2068 1893.7739 1789.0177 92.5511 -213087.3267 18291.6134 0.0000 0.0000 34662.2259 -155757.9378 300.0736 -190420.1637 -155662.9820 298.3701 57.8503 93.0707 563618.9650 -4.1038 -4.1613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9320000 WRITING COORDINATES TO RESTART FILE AT STEP 9320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24487.8 LDB: ============== END OF LOAD BALANCING =============== 24487.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24487.8 LDB: ============= START OF LOAD BALANCING ============== 24488 LDB: Largest compute 5796 load 0.023292 is 19.4% of average load 0.119863 LDB: Average compute 0.001354 is 1.1% of average load 0.119863 LDB: TIME 24488 LOAD: AVG 0.119863 MAX 0.160655 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.984 MB LDB: TIME 24488 LOAD: AVG 0.119863 MAX 0.160655 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: TIME 24488 LOAD: AVG 0.119863 MAX 0.160655 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: ============== END OF LOAD BALANCING =============== 24488 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24488.1 PRESSURE: 9321000 -200.089 141.724 51.7838 141.722 -317.523 158.166 51.7834 158.166 -94.9608 GPRESSURE: 9321000 -178.563 113.29 -28.1049 144.75 -247.191 119.642 51.6054 159.928 -94.8542 PRESSAVG: 9321000 12.3939 -11.9305 15.9989 -11.9305 4.92763 5.32862 15.9989 5.32861 -7.8565 GPRESSAVG: 9321000 11.9407 -11.3873 16.0046 -12.2701 4.93564 5.56755 16.0806 4.84144 -7.81253 TIMING: 9321000 CPU: 24486.3, 0.00259605/step Wall: 24486.3, 0.00259605/step, 0.489644 hours remaining, 210.941406 MB of memory in use. ENERGY: 9321000 668.4338 1848.4078 1821.3396 110.1644 -212413.6123 17792.5037 0.0000 0.0000 34465.8576 -155706.9054 298.3736 -190172.7630 -155612.1091 299.9585 -204.1911 -173.5362 562272.9018 3.1550 3.0213 PRESSURE: 9322000 71.8805 46.8643 100.4 46.865 -55.3933 18.1695 100.401 18.1687 144.231 GPRESSURE: 9322000 99.7733 37.7816 106.286 -36.7403 -9.80653 97.0744 95.0904 37.9892 158.016 PRESSAVG: 9322000 -7.31664 -9.16018 12.2939 -9.16016 24.2387 -10.583 12.2939 -10.5831 -10.9273 GPRESSAVG: 9322000 -7.10537 -9.22623 12.1034 -8.9275 24.0315 -11.0443 12.1566 -9.74673 -11.0901 TIMING: 9322000 CPU: 24488.9, 0.00255911/step Wall: 24488.9, 0.00255911/step, 0.481965 hours remaining, 211.144531 MB of memory in use. ENERGY: 9322000 649.1841 1875.9116 1834.3011 114.5881 -212942.7846 18313.5558 0.0000 0.0000 34563.7016 -155591.5423 299.2206 -190155.2439 -155494.6001 299.3755 53.5727 82.6610 562183.5719 1.9983 1.9454 PRESSURE: 9323000 137.605 46.2726 -247.412 46.2722 207.782 -155.203 -247.412 -155.204 79.0043 GPRESSURE: 9323000 153.461 -11.1232 -266.378 -11.3874 249.644 -126.329 -184.056 -166.906 119.027 PRESSAVG: 9323000 -31.6892 -11.1331 -5.92995 -11.1332 14.5918 -31.8534 -5.92996 -31.8534 23.2505 GPRESSAVG: 9323000 -32.0878 -11.5931 -5.7846 -11.3177 14.6803 -31.3524 -5.9311 -32.2834 23.4054 TIMING: 9323000 CPU: 24491.5, 0.00256922/step Wall: 24491.5, 0.00256922/step, 0.483157 hours remaining, 211.144531 MB of memory in use. ENERGY: 9323000 648.2556 1873.1251 1835.1446 103.0209 -213255.8668 18510.4729 0.0000 0.0000 34772.9288 -155512.9189 301.0319 -190285.8477 -155421.2350 299.9420 141.4639 174.0440 562821.8978 2.0510 1.9993 PRESSURE: 9324000 -68.1032 31.2713 86.227 31.2703 15.1537 94.4302 86.2263 94.4299 194.393 GPRESSURE: 9324000 -18.9896 68.7546 56.4433 -14.2819 22.7076 73.3541 63.5432 91.0718 249.441 PRESSAVG: 9324000 -31.1644 16.9301 -4.31112 16.9301 36.3004 -11.8779 -4.31109 -11.8779 -2.79018 GPRESSAVG: 9324000 -31.1412 17.0701 -4.23333 17.3613 36.3401 -11.7648 -4.59311 -12.0135 -2.80018 TIMING: 9324000 CPU: 24494, 0.00257606/step Wall: 24494, 0.00257606/step, 0.483728 hours remaining, 211.144531 MB of memory in use. ENERGY: 9324000 643.6198 1887.1917 1849.1923 104.2756 -213122.1302 18245.5091 0.0000 0.0000 34682.8315 -155709.5103 300.2519 -190392.3417 -155611.1577 299.5743 47.1479 84.3863 561536.0490 0.7819 0.7996 LDB: ============= START OF LOAD BALANCING ============== 24498.1 LDB: ============== END OF LOAD BALANCING =============== 24498.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24498.1 LDB: ============= START OF LOAD BALANCING ============== 24498.3 LDB: Largest compute 5796 load 0.021667 is 18.1% of average load 0.119852 LDB: Average compute 0.001357 is 1.1% of average load 0.119852 LDB: TIME 24498.3 LOAD: AVG 0.119852 MAX 0.162806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.203 MB LDB: TIME 24498.3 LOAD: AVG 0.119852 MAX 0.162806 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: TIME 24498.3 LOAD: AVG 0.119852 MAX 0.162806 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: ============== END OF LOAD BALANCING =============== 24498.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24498.3 PRESSURE: 9325000 -37.4556 51.6666 -88.1641 51.6673 -124.848 -76.0712 -88.1654 -76.0692 -249.559 GPRESSURE: 9325000 -37.6134 82.3868 -33.8 77.6053 -99.9203 -30.4046 -97.1004 -9.88571 -171.201 PRESSAVG: 9325000 23.2619 21.6235 8.17967 21.6235 -13.4462 2.83093 8.17966 2.83095 -21.461 GPRESSAVG: 9325000 23.1192 21.696 7.9492 21.6649 -13.2236 3.11144 8.90186 2.92871 -21.6263 TIMING: 9325000 CPU: 24496.6, 0.00259395/step Wall: 24496.6, 0.00259395/step, 0.486366 hours remaining, 210.636719 MB of memory in use. ENERGY: 9325000 669.3069 1910.7270 1829.8660 104.4614 -212507.1417 17939.0124 0.0000 0.0000 34667.0388 -155386.7294 300.1152 -190053.7681 -155298.5122 299.7238 -137.2875 -102.9115 564939.6463 -3.8817 -3.9103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9325000 WRITING COORDINATES TO RESTART FILE AT STEP 9325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9326000 268.814 127.647 94.916 127.646 387.506 -58.2365 94.9156 -58.2368 305.832 GPRESSURE: 9326000 263.935 108.273 78.8096 130.387 419.965 19.985 70.2738 -75.5978 363.908 PRESSAVG: 9326000 -1.56965 29.7606 -12.1759 29.7606 -4.37473 13.9939 -12.1759 13.9939 6.99158 GPRESSAVG: 9326000 -1.11653 29.5198 -12.0793 30.1069 -4.66122 13.3406 -13.0205 14.2824 7.13376 TIMING: 9326000 CPU: 24499.3, 0.00263566/step Wall: 24499.3, 0.00263566/step, 0.493455 hours remaining, 210.761719 MB of memory in use. ENERGY: 9326000 622.5314 1930.4424 1854.0925 103.8493 -213713.5307 18784.7453 0.0000 0.0000 34634.1111 -155783.7586 299.8302 -190417.8697 -155685.7437 299.3667 320.7174 349.2691 561412.0745 0.3491 0.4520 PRESSURE: 9327000 -65.4231 106.74 35.9255 106.741 257.176 -7.03228 35.9266 -7.03382 98.4665 GPRESSURE: 9327000 -8.26282 137.222 16.1095 93.1519 321.179 -42.8475 -101.305 57.6223 71.886 PRESSAVG: 9327000 24.6665 35.0658 4.64073 35.0659 23.9897 6.26291 4.64076 6.26292 -26.5125 GPRESSAVG: 9327000 24.3806 34.8471 4.44215 35.0853 24.0492 6.6825 4.95797 5.9667 -26.2024 TIMING: 9327000 CPU: 24501.8, 0.00256745/step Wall: 24501.8, 0.00256745/step, 0.479971 hours remaining, 210.761719 MB of memory in use. ENERGY: 9327000 628.1167 1866.2630 1821.3711 98.9531 -212967.7658 18344.1003 0.0000 0.0000 34635.8815 -155573.0801 299.8455 -190208.9616 -155477.1005 299.3929 96.7400 128.2674 562574.7749 7.3812 7.4091 PRESSURE: 9328000 30.5435 96.536 20.9089 96.5361 -273.186 -105.322 20.9084 -105.323 67.0819 GPRESSURE: 9328000 93.5477 122.851 -104.751 59.3502 -229.106 -42.8362 65.6375 -72.8647 60.4891 PRESSAVG: 9328000 15.7645 -10.4609 3.20061 -10.4609 10.3112 -2.16946 3.2006 -2.16946 -22.9249 GPRESSAVG: 9328000 15.9875 -10.1145 3.29023 -10.6679 10.4036 -2.34509 3.286 -2.03021 -23.1306 TIMING: 9328000 CPU: 24504.4, 0.00256907/step Wall: 24504.4, 0.00256907/step, 0.47956 hours remaining, 210.761719 MB of memory in use. ENERGY: 9328000 660.3172 1893.3412 1825.8959 124.4903 -213247.9043 18281.8839 0.0000 0.0000 34509.7851 -155952.1907 298.7539 -190461.9758 -155858.4627 299.5154 -58.5201 -25.0229 563599.3595 1.0502 1.0868 LDB: ============= START OF LOAD BALANCING ============== 24508.4 LDB: ============== END OF LOAD BALANCING =============== 24508.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24508.4 LDB: ============= START OF LOAD BALANCING ============== 24508.7 LDB: Largest compute 5796 load 0.022697 is 18.9% of average load 0.119875 LDB: Average compute 0.001354 is 1.1% of average load 0.119875 LDB: TIME 24508.7 LOAD: AVG 0.119875 MAX 0.16317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 24508.7 LOAD: AVG 0.119875 MAX 0.16317 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 24508.7 LOAD: AVG 0.119875 MAX 0.16317 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 24508.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24508.7 PRESSURE: 9329000 -23.2402 12.331 -94.6997 12.3319 237.53 -96.8854 -94.6997 -96.8849 -111.208 GPRESSURE: 9329000 14.3094 -29.9018 -128.432 18.3742 248.912 -226.351 -61.3437 -93.8351 -64.0082 PRESSAVG: 9329000 12.2832 -23.8055 -19.1652 -23.8054 14.823 0.302332 -19.1652 0.302321 -19.7497 GPRESSAVG: 9329000 12.1186 -23.6657 -19.4651 -24.3108 15.0761 0.449738 -19.366 -0.195527 -19.6746 TIMING: 9329000 CPU: 24507, 0.00258072/step Wall: 24507, 0.00258072/step, 0.481018 hours remaining, 209.863281 MB of memory in use. ENERGY: 9329000 643.5294 1884.1642 1827.9391 103.8923 -213106.2114 18310.4480 0.0000 0.0000 34791.4917 -155544.7468 301.1926 -190336.2384 -155455.3150 298.7444 34.3606 66.4043 561736.8686 2.4521 2.5067 PRESSURE: 9330000 -93.1957 69.2329 -121.563 69.2328 -66.7407 -15.0069 -121.563 -15.0064 -32.461 GPRESSURE: 9330000 -39.6472 44.8546 -98.1392 50.4564 -17.4082 8.88527 -37.0532 -14.342 -39.1302 PRESSAVG: 9330000 31.2655 -15.5737 -24.9992 -15.5737 4.99497 -14.4538 -24.9992 -14.4538 -35.5895 GPRESSAVG: 9330000 31.5182 -15.3133 -25.1018 -15.2319 5.00195 -14.6068 -25.1639 -13.8167 -35.7117 TIMING: 9330000 CPU: 24509.6, 0.00256658/step Wall: 24509.6, 0.00256658/step, 0.477668 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9330000 658.4285 1876.5248 1815.4961 114.1156 -212539.9265 17925.4732 0.0000 0.0000 34734.5211 -155415.3672 300.6994 -190149.8884 -155315.2860 300.2843 -64.1325 -32.0619 562716.7666 0.2237 0.2695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9330000 WRITING COORDINATES TO RESTART FILE AT STEP 9330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9331000 66.8337 -21.042 101.624 -21.0406 6.70183 2.9264 101.625 2.92477 161.466 GPRESSURE: 9331000 137.629 0.21271 112.805 -2.57714 23.1619 84.4467 16.0345 2.13949 179.311 PRESSAVG: 9331000 -0.409777 31.429 -20.4526 31.429 1.9215 5.40734 -20.4526 5.40736 -4.70517 GPRESSAVG: 9331000 -0.521973 30.8308 -20.2511 31.3756 1.91809 5.5172 -20.6009 4.90548 -4.7997 TIMING: 9331000 CPU: 24512.2, 0.00261442/step Wall: 24512.2, 0.00261442/step, 0.485846 hours remaining, 209.863281 MB of memory in use. ENERGY: 9331000 667.3875 1917.2953 1837.6821 94.7029 -212709.8055 18101.9004 0.0000 0.0000 34734.9068 -155355.9306 300.7028 -190090.8374 -155261.6167 300.0322 78.3337 113.3673 562810.9928 -1.0645 -1.1345 PRESSURE: 9332000 -245.329 107.077 102.226 107.077 99.2437 152.93 102.225 152.93 66.6911 GPRESSURE: 9332000 -201.097 142.492 -7.30016 46.2647 149.662 133.694 174.277 168.163 77.3688 PRESSAVG: 9332000 11.3095 -2.34653 -2.44632 -2.34652 24.2061 16.1975 -2.44628 16.1975 -6.48658 GPRESSAVG: 9332000 11.5695 -2.00444 -2.59375 -2.43626 24.1423 16.1545 -1.94989 16.8854 -6.49033 TIMING: 9332000 CPU: 24514.7, 0.00257744/step Wall: 24514.7, 0.00257744/step, 0.478259 hours remaining, 209.863281 MB of memory in use. ENERGY: 9332000 634.6856 1885.2797 1833.2483 106.8051 -212926.1737 18249.1514 0.0000 0.0000 34655.2219 -155561.7817 300.0129 -190217.0036 -155465.4689 300.4152 -26.4648 8.6446 562500.0730 9.6764 9.7405 LDB: ============= START OF LOAD BALANCING ============== 24518.8 LDB: ============== END OF LOAD BALANCING =============== 24518.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24518.8 LDB: ============= START OF LOAD BALANCING ============== 24519 LDB: Largest compute 5796 load 0.025390 is 21.2% of average load 0.119897 LDB: Average compute 0.001356 is 1.1% of average load 0.119897 LDB: TIME 24519 LOAD: AVG 0.119897 MAX 0.162258 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 24519 LOAD: AVG 0.119897 MAX 0.162258 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 24519 LOAD: AVG 0.119897 MAX 0.162258 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24519 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24519 PRESSURE: 9333000 -214.926 -66.4058 -31.6139 -66.4055 -55.7063 -74.4431 -31.6135 -74.4429 -26.6101 GPRESSURE: 9333000 -187.126 -47.3537 8.01992 -129.269 -15.1006 -130.019 -47.2528 -10.4062 3.14177 PRESSAVG: 9333000 -5.6635 5.83581 10.3838 5.83582 -15.707 -14.834 10.3838 -14.834 7.32978 GPRESSAVG: 9333000 -5.66708 5.70456 10.7549 5.84583 -15.651 -14.9655 9.94479 -15.2031 7.34791 TIMING: 9333000 CPU: 24517.3, 0.00258455/step Wall: 24517.3, 0.00258455/step, 0.47886 hours remaining, 210.375000 MB of memory in use. ENERGY: 9333000 642.2128 1855.0909 1838.5370 104.1369 -213133.1887 18292.5991 0.0000 0.0000 34585.7330 -155814.8790 299.4113 -190400.6120 -155721.2796 298.7949 -99.0806 -66.3615 564491.5856 -4.6803 -4.6567 PRESSURE: 9334000 -126.199 -40.5643 -158.848 -40.5639 -71.0531 -15.8034 -158.848 -15.8042 152.79 GPRESSURE: 9334000 -153.855 -39.6347 -122.927 -71.7331 17.8336 -10.4851 -193.293 -50.9712 186.361 PRESSAVG: 9334000 -19.8129 16.9875 -1.1435 16.9875 0.910254 26.3525 -1.14352 26.3525 18.55 GPRESSAVG: 9334000 -19.9049 16.9221 -1.40889 17.2102 0.974689 25.9358 -1.04821 26.5634 18.7449 TIMING: 9334000 CPU: 24519.9, 0.00256917/step Wall: 24519.9, 0.00256917/step, 0.475296 hours remaining, 210.632812 MB of memory in use. ENERGY: 9334000 610.0123 1867.6561 1823.2596 97.0096 -213233.1688 18338.1770 0.0000 0.0000 34537.1921 -155959.8621 298.9911 -190497.0542 -155868.3604 298.5283 -14.8209 16.7799 563296.6894 -0.1175 -0.0618 PRESSURE: 9335000 -53.3286 30.6463 -63.6207 30.6468 150.563 -92.003 -63.6199 -92.0029 -61.1532 GPRESSURE: 9335000 23.0259 -9.4421 -55.1073 60.6253 184.9 -15.108 -23.5134 -154.501 -77.7243 PRESSAVG: 9335000 4.93602 22.7679 2.71842 22.7679 2.69663 1.50716 2.71842 1.50715 -8.24104 GPRESSAVG: 9335000 4.93704 23.1735 2.70209 22.4694 2.88487 1.90447 2.71495 1.3406 -8.44391 TIMING: 9335000 CPU: 24522.5, 0.00258521/step Wall: 24522.5, 0.00258521/step, 0.477546 hours remaining, 210.632812 MB of memory in use. ENERGY: 9335000 610.5607 1915.3347 1826.6889 112.8979 -212909.6810 18246.9085 0.0000 0.0000 34670.1990 -155527.0913 300.1426 -190197.2903 -155431.3902 299.0701 12.0270 43.4007 562282.0722 -0.2028 -0.2073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9335000 WRITING COORDINATES TO RESTART FILE AT STEP 9335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9336000 136.13 -27.3943 61.2704 -27.3937 140.178 -35.487 61.2689 -35.4862 -41.5839 GPRESSURE: 9336000 174.34 17.2437 6.8635 -90.8371 195.443 -13.928 -7.51814 52.6863 -35.8445 PRESSAVG: 9336000 16.1749 -15.3233 -26.4014 -15.3233 -39.7171 -18.6227 -26.4014 -18.6227 20.1089 GPRESSAVG: 9336000 16.079 -15.1935 -26.5724 -15.0408 -39.5709 -18.6562 -26.5716 -18.813 20.1787 TIMING: 9336000 CPU: 24525.1, 0.00260514/step Wall: 24525.1, 0.00260514/step, 0.480504 hours remaining, 210.632812 MB of memory in use. ENERGY: 9336000 658.5963 1865.0216 1818.8375 104.9262 -213146.6115 18425.8870 0.0000 0.0000 34553.7951 -155719.5479 299.1349 -190273.3429 -155624.0214 299.3572 78.2412 111.3128 562751.7594 -1.1444 -1.1044 LDB: ============= START OF LOAD BALANCING ============== 24529.1 LDB: ============== END OF LOAD BALANCING =============== 24529.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24529.1 LDB: ============= START OF LOAD BALANCING ============== 24529.4 LDB: Largest compute 5796 load 0.026296 is 21.9% of average load 0.119828 LDB: Average compute 0.001359 is 1.1% of average load 0.119828 LDB: TIME 24529.4 LOAD: AVG 0.119828 MAX 0.159938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 24529.4 LOAD: AVG 0.119828 MAX 0.159938 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: TIME 24529.4 LOAD: AVG 0.119828 MAX 0.159938 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24529.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24529.4 PRESSURE: 9337000 -47.5628 147.155 -217.946 147.156 118.622 115.41 -217.947 115.411 -69.9281 GPRESSURE: 9337000 -0.991918 205.109 -222.275 136.432 115.031 161.148 -209.172 31.2024 -8.08169 PRESSAVG: 9337000 17.6299 -18.5726 13.2145 -18.5726 -42.8886 11.1105 13.2146 11.1105 5.95729 GPRESSAVG: 9337000 17.696 -18.2782 13.253 -18.7308 -42.8495 10.9295 13.2044 11.31 6.07215 TIMING: 9337000 CPU: 24527.7, 0.00259683/step Wall: 24527.7, 0.00259683/step, 0.478249 hours remaining, 211.089844 MB of memory in use. ENERGY: 9337000 636.3135 1909.5472 1841.6442 107.7099 -213358.7263 18435.8514 0.0000 0.0000 34533.6082 -155894.0518 298.9601 -190427.6600 -155805.4062 299.2698 0.3769 35.3192 562643.8506 -6.4338 -6.3605 PRESSURE: 9338000 95.9983 -66.7812 74.1373 -66.7816 148.57 -8.80126 74.1373 -8.80083 49.5764 GPRESSURE: 9338000 111.607 -78.128 110.767 -68.8362 170.681 -27.1062 23.3866 -3.5989 93.8605 PRESSAVG: 9338000 14.615 16.2311 18.6817 16.2311 -9.46609 8.20066 18.6817 8.20067 -11.1204 GPRESSAVG: 9338000 14.375 16.0839 18.7409 16.2136 -9.37858 7.96177 18.7812 8.39206 -11.2895 TIMING: 9338000 CPU: 24530.3, 0.00257277/step Wall: 24530.3, 0.00257277/step, 0.473104 hours remaining, 211.089844 MB of memory in use. ENERGY: 9338000 631.1218 1937.1009 1829.5981 111.2712 -212976.1308 18288.5787 0.0000 0.0000 34557.4792 -155620.9809 299.1668 -190178.4601 -155534.1388 299.3005 98.0482 125.3829 562213.6807 -1.9905 -2.0977 PRESSURE: 9339000 -284.738 110.881 80.3915 110.881 -177.92 18.7335 80.3917 18.7317 60.4139 GPRESSURE: 9339000 -271.796 155.168 23.2802 126.427 -126.519 33.1151 143.387 2.98428 98.7807 PRESSAVG: 9339000 -11.903 8.96757 35.0158 8.96759 27.8182 16.3393 35.0158 16.3393 -13.1165 GPRESSAVG: 9339000 -11.9002 8.62681 34.7631 9.05044 27.7646 16.649 34.9037 16.2008 -13.0109 TIMING: 9339000 CPU: 24532.8, 0.00257026/step Wall: 24532.8, 0.00257026/step, 0.471928 hours remaining, 211.089844 MB of memory in use. ENERGY: 9339000 625.0460 1902.6378 1821.8472 105.5802 -212545.6051 17814.1352 0.0000 0.0000 34690.0033 -155586.3555 300.3140 -190276.3588 -155492.9984 299.2259 -134.0814 -99.8449 562611.2246 0.9329 0.9512 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9340000 WRITING COORDINATES TO RESTART FILE AT STEP 9340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9340000 30.8608 -195.856 115.242 -195.856 88.3743 38.1541 115.242 38.1547 -218.079 GPRESSURE: 9340000 71.8219 -165.778 77.0231 -140.409 93.9 5.51701 202.713 67.3432 -153.844 PRESSAVG: 9340000 31.2556 -4.63005 8.06005 -4.63004 -3.15763 -49.2889 8.06001 -49.2889 -11.3317 GPRESSAVG: 9340000 31.143 -4.69315 7.76624 -4.45654 -3.21644 -49.106 8.2075 -49.4196 -11.42 TIMING: 9340000 CPU: 24535.5, 0.00269846/step Wall: 24535.5, 0.00269846/step, 0.494717 hours remaining, 211.089844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9340000 640.5653 1880.1795 1832.4681 112.1059 -212747.0689 18229.3110 0.0000 0.0000 34685.6603 -155366.7787 300.2764 -190052.4390 -155266.5416 299.8166 -32.9479 3.9592 564242.7637 5.5887 5.5022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9340000 WRITING VELOCITIES TO RESTART FILE AT STEP 9340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24539.6 LDB: ============== END OF LOAD BALANCING =============== 24539.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24539.6 LDB: ============= START OF LOAD BALANCING ============== 24539.8 LDB: Largest compute 5796 load 0.023877 is 19.9% of average load 0.119884 LDB: Average compute 0.001353 is 1.1% of average load 0.119884 LDB: TIME 24539.8 LOAD: AVG 0.119884 MAX 0.165394 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24539.8 LOAD: AVG 0.119884 MAX 0.165394 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 24539.8 LOAD: AVG 0.119884 MAX 0.165394 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 24539.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24539.8 PRESSURE: 9341000 47.4566 -16.1605 -56.3546 -16.1627 -166.263 -21.3399 -56.355 -21.3406 -29.7172 GPRESSURE: 9341000 98.2233 14.3011 -77.4015 -44.876 -166.709 -85.1711 -52.9356 -25.8625 13.5811 PRESSAVG: 9341000 -14.3935 37.7775 23.2672 37.7775 30.2584 22.0208 23.2672 22.0208 -13.8695 GPRESSAVG: 9341000 -14.1627 37.9425 23.8467 37.8018 30.4662 22.2835 23.0428 21.7167 -14.0133 TIMING: 9341000 CPU: 24538.1, 0.00259577/step Wall: 24538.1, 0.00259577/step, 0.475171 hours remaining, 209.863281 MB of memory in use. ENERGY: 9341000 625.8611 1815.2422 1820.4514 99.7573 -212592.4125 18152.3152 0.0000 0.0000 34905.8060 -155172.9793 302.1822 -190078.7853 -155076.3390 299.9906 -49.5079 -18.3017 563446.7891 0.6651 0.7634 PRESSURE: 9342000 -146.599 -55.8058 -63.9988 -55.8064 -94.706 -150.915 -63.9987 -150.916 32.291 GPRESSURE: 9342000 -120.115 -120.21 75.2129 -21.2923 -74.9556 -107.533 -66.4339 -142.719 98.0626 PRESSAVG: 9342000 14.9261 -10.8861 25.511 -10.8861 -8.46 -8.16899 25.511 -8.16898 -28.4907 GPRESSAVG: 9342000 14.9941 -10.8059 25.7595 -11.1243 -8.40439 -8.70448 25.6892 -7.62636 -28.7758 TIMING: 9342000 CPU: 24540.7, 0.00256557/step Wall: 24540.7, 0.00256557/step, 0.468929 hours remaining, 209.863281 MB of memory in use. ENERGY: 9342000 624.7527 1821.5505 1824.4454 96.4368 -212834.4777 18069.3267 0.0000 0.0000 34930.5232 -155467.4425 302.3962 -190397.9657 -155370.0457 300.1716 -69.6715 -32.3359 562009.7554 -7.3415 -7.3954 PRESSURE: 9343000 85.4463 183.549 30.3541 183.55 43.8633 25.8659 30.3541 25.8656 162.659 GPRESSURE: 9343000 82.1024 167.082 -51.7028 166.311 77.9293 -66.4644 137.465 51.8832 228.972 PRESSAVG: 9343000 -7.14893 20.9781 -28.5995 20.9781 10.9775 -20.7809 -28.5995 -20.781 6.88198 GPRESSAVG: 9343000 -7.14944 20.7042 -28.6764 21.6817 10.7617 -20.6371 -28.6362 -21.0629 7.06099 TIMING: 9343000 CPU: 24543.3, 0.0025613/step Wall: 24543.3, 0.0025613/step, 0.467438 hours remaining, 209.863281 MB of memory in use. ENERGY: 9343000 644.9552 1852.4778 1844.5704 118.8666 -212810.9630 18236.9341 0.0000 0.0000 34926.0598 -155187.0992 302.3576 -190113.1589 -155092.5879 300.4939 97.3228 129.6679 561769.9364 3.5702 3.5577 PRESSURE: 9344000 -298.527 -116.657 -3.94026 -116.656 -78.3061 -153.716 -3.94058 -153.716 -110.648 GPRESSURE: 9344000 -173.997 -100.172 8.79383 -212.285 -116.421 -239.457 -12.0675 -99.3659 -106.733 PRESSAVG: 9344000 24.9847 20.075 51.7154 20.075 -29.7977 -4.46478 51.7154 -4.46477 8.32359 GPRESSAVG: 9344000 24.9006 20.4277 51.2749 19.354 -29.7814 -4.76779 51.6847 -4.4721 8.23799 TIMING: 9344000 CPU: 24545.8, 0.00256898/step Wall: 24545.8, 0.00256898/step, 0.468125 hours remaining, 209.863281 MB of memory in use. ENERGY: 9344000 668.6030 1842.9882 1852.7574 107.9385 -212439.5214 17951.7683 0.0000 0.0000 34437.6497 -155577.8162 298.1294 -190015.4659 -155484.7431 299.9290 -162.4938 -132.3835 563512.8376 1.1702 1.1191 LDB: ============= START OF LOAD BALANCING ============== 24549.8 LDB: ============== END OF LOAD BALANCING =============== 24549.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24549.8 LDB: ============= START OF LOAD BALANCING ============== 24550.1 LDB: Largest compute 5796 load 0.024959 is 20.8% of average load 0.119848 LDB: Average compute 0.001360 is 1.1% of average load 0.119848 LDB: TIME 24550.1 LOAD: AVG 0.119848 MAX 0.165297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 24550.1 LOAD: AVG 0.119848 MAX 0.165297 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 24550.1 LOAD: AVG 0.119848 MAX 0.165297 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24550.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24550.1 PRESSURE: 9345000 -81.8913 60.6556 17.242 60.6555 107.773 -75.3242 17.2423 -75.3238 -75.2037 GPRESSURE: 9345000 -66.8182 164.639 48.8782 11.303 105.612 -130.451 76.7286 -39.7747 -4.16311 PRESSAVG: 9345000 -20.7476 19.4707 24.2031 19.4707 13.4627 -7.2754 24.2031 -7.27543 -1.41668 GPRESSAVG: 9345000 -20.6935 19.6646 24.6151 19.9181 13.2062 -7.28325 24.0452 -7.34897 -1.49221 TIMING: 9345000 CPU: 24548.4, 0.00259027/step Wall: 24548.4, 0.00259027/step, 0.471285 hours remaining, 209.789062 MB of memory in use. ENERGY: 9345000 652.3373 1880.3671 1805.6293 110.7495 -212903.5998 18214.1957 0.0000 0.0000 34582.3282 -155657.9927 299.3819 -190240.3209 -155563.3711 299.1896 -16.4407 11.5436 562395.3001 -2.9005 -2.9932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9345000 WRITING COORDINATES TO RESTART FILE AT STEP 9345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9346000 290.647 20.0399 44.9572 20.0383 -84.8013 -33.7468 44.9562 -33.7466 46.3083 GPRESSURE: 9346000 333.527 28.3399 -67.4915 -47.7534 -90.1149 -41.4623 104.69 51.3433 123.336 PRESSAVG: 9346000 39.3697 -7.57278 -8.79239 -7.57275 -17.8872 -8.00848 -8.79242 -8.00847 -21.7455 GPRESSAVG: 9346000 39.1904 -7.31257 -8.91759 -7.93163 -17.6974 -7.77088 -8.59099 -8.22611 -21.7525 TIMING: 9346000 CPU: 24551, 0.00260835/step Wall: 24551, 0.00260835/step, 0.47385 hours remaining, 210.027344 MB of memory in use. ENERGY: 9346000 679.5886 1906.6163 1826.4782 106.3342 -213106.1657 18431.2852 0.0000 0.0000 34708.5585 -155447.3046 300.4747 -190155.8631 -155350.7641 299.8195 84.0513 122.2493 563628.7272 -0.0877 -0.0865 PRESSURE: 9347000 128.768 -218.009 82.5796 -218.009 -377.145 -116.355 82.5795 -116.354 -30.4137 GPRESSURE: 9347000 150.309 -221.874 49.2545 -231.566 -294.38 -11.7815 130.084 -63.0491 -36.9786 PRESSAVG: 9347000 36.6671 14.7839 -8.41307 14.7839 -25.8806 19.713 -8.41305 19.713 35.8125 GPRESSAVG: 9347000 36.7032 14.466 -8.66111 15.095 -25.7518 20.1011 -8.53629 19.4601 35.737 TIMING: 9347000 CPU: 24553.6, 0.00257976/step Wall: 24553.6, 0.00257976/step, 0.46794 hours remaining, 210.027344 MB of memory in use. ENERGY: 9347000 646.2039 1955.5942 1838.1612 101.0212 -212755.2041 18038.4495 0.0000 0.0000 34580.0248 -155595.7494 299.3619 -190175.7742 -155497.6811 299.7243 -92.9300 -60.3497 561354.1957 15.5330 15.5628 PRESSURE: 9348000 126.917 -63.5872 -33.3456 -63.5865 285.155 36.0153 -33.3465 36.0143 335.176 GPRESSURE: 9348000 239.436 -95.9501 -69.466 -67.2922 313.143 80.1749 25.7831 3.50922 297.979 PRESSAVG: 9348000 29.2638 -9.49638 11.1554 -9.49633 -8.4714 22.669 11.1554 22.669 -7.06571 GPRESSAVG: 9348000 29.2319 -9.42957 11.4202 -9.71033 -8.54974 22.6073 11.3336 22.7047 -6.95235 TIMING: 9348000 CPU: 24556.2, 0.00258034/step Wall: 24556.2, 0.00258034/step, 0.467329 hours remaining, 210.027344 MB of memory in use. ENERGY: 9348000 653.4008 1881.5699 1845.3828 108.3938 -213459.0227 18659.8751 0.0000 0.0000 34558.6494 -155751.7508 299.1769 -190310.4002 -155657.3715 298.8371 249.0826 283.5192 560255.5023 4.5756 4.5766 LDB: ============= START OF LOAD BALANCING ============== 24560.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24560.2 LDB: =============== DONE WITH MIGRATION ================ 24560.2 LDB: ============= START OF LOAD BALANCING ============== 24560.5 LDB: Largest compute 5796 load 0.023990 is 20.0% of average load 0.119837 LDB: Average compute 0.001362 is 1.1% of average load 0.119837 LDB: TIME 24560.5 LOAD: AVG 0.119837 MAX 0.163853 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.926 MB LDB: TIME 24560.5 LOAD: AVG 0.119837 MAX 0.163853 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: TIME 24560.5 LOAD: AVG 0.119837 MAX 0.163853 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: ============== END OF LOAD BALANCING =============== 24560.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24560.5 PRESSURE: 9349000 -123.81 99.0051 14.4199 99.0043 -405.595 106.985 14.4192 106.985 -310.465 GPRESSURE: 9349000 -86.5246 174.366 -76.3517 114.975 -351.522 125.033 58.6044 27.1219 -309.911 PRESSAVG: 9349000 -30.4902 2.06856 -27.4318 2.06854 22.2258 0.297204 -27.4318 0.297175 -7.91972 GPRESSAVG: 9349000 -30.4543 2.34725 -27.3342 1.72094 22.1767 0.224402 -27.8209 0.24232 -7.78903 TIMING: 9349000 CPU: 24558.8, 0.00258441/step Wall: 24558.8, 0.00258441/step, 0.467348 hours remaining, 210.613281 MB of memory in use. ENERGY: 9349000 666.2272 1948.3015 1843.8158 101.2220 -212789.0121 17960.8923 0.0000 0.0000 34364.9558 -155903.5976 297.5001 -190268.5533 -155815.1424 299.1380 -279.9568 -249.3193 564291.3991 -5.3947 -5.3555 PRESSURE: 9350000 -179.354 -52.2498 168.782 -52.2491 -163.366 -16.7199 168.782 -16.7211 -256.181 GPRESSURE: 9350000 -108.421 -88.2558 145.084 59.4626 -129.102 29.3767 169.801 -2.73918 -258.052 PRESSAVG: 9350000 15.9414 5.16835 -6.0945 5.16835 -9.90661 1.43547 -6.09451 1.43546 -7.83107 GPRESSAVG: 9350000 16.225 5.1493 -5.94934 5.77147 -10.2784 1.34548 -6.19537 1.77436 -7.79554 TIMING: 9350000 CPU: 24561.3, 0.0025713/step Wall: 24561.3, 0.0025713/step, 0.464263 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9350000 673.7272 1959.0139 1829.8849 113.7098 -212993.6327 17993.8443 0.0000 0.0000 34516.5110 -155906.9417 298.8121 -190423.4526 -155817.8648 299.1639 -199.6336 -165.1920 562527.3390 -0.5987 -0.6163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9350000 WRITING COORDINATES TO RESTART FILE AT STEP 9350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9351000 -209.018 -62.3723 30.3648 -62.3707 -210.257 94.1834 30.3652 94.1831 -250.803 GPRESSURE: 9351000 -202.213 -11.8927 12.0164 -66.77 -184.404 26.1985 115 16.2406 -193.905 PRESSAVG: 9351000 49.0899 -4.48266 6.43829 -4.48263 -37.7109 -10.7068 6.43828 -10.7068 -6.26708 GPRESSAVG: 9351000 49.0768 -4.36742 6.40801 -4.7113 -37.349 -10.4295 6.84555 -11.2109 -6.55906 TIMING: 9351000 CPU: 24564.1, 0.00275578/step Wall: 24564.1, 0.00275578/step, 0.496805 hours remaining, 210.941406 MB of memory in use. ENERGY: 9351000 630.5059 1860.4688 1831.6200 101.9504 -212593.1833 17863.1052 0.0000 0.0000 34366.2637 -155939.2693 297.5114 -190305.5330 -155843.8299 298.6555 -223.3592 -193.5074 563365.8216 1.7040 1.7229 PRESSURE: 9352000 -174.991 -114.064 41.1462 -114.064 -76.8472 -28.6069 41.1463 -28.6076 -127.023 GPRESSURE: 9352000 -136.874 -42.9715 -1.57454 -91.1364 -38.6512 -21.422 60.051 10.6395 -101.591 PRESSAVG: 9352000 56.3096 -21.015 -24.7613 -21.015 -29.4234 -12.9118 -24.7613 -12.9118 -14.5888 GPRESSAVG: 9352000 56.3056 -21.1547 -24.5885 -20.6392 -29.4254 -13.1256 -25.1238 -12.5838 -14.4634 TIMING: 9352000 CPU: 24566.7, 0.00258799/step Wall: 24566.7, 0.00258799/step, 0.465838 hours remaining, 210.941406 MB of memory in use. ENERGY: 9352000 686.3576 1931.8519 1830.1802 111.3495 -212779.0631 17967.5864 0.0000 0.0000 34469.2661 -155782.4712 298.4031 -190251.7373 -155688.8977 299.4572 -126.2870 -92.3720 562326.8469 4.0991 4.1389 LDB: ============= START OF LOAD BALANCING ============== 24570.7 LDB: ============== END OF LOAD BALANCING =============== 24570.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24570.7 LDB: ============= START OF LOAD BALANCING ============== 24571 LDB: Largest compute 5796 load 0.024410 is 20.4% of average load 0.119880 LDB: Average compute 0.001359 is 1.1% of average load 0.119880 LDB: TIME 24571 LOAD: AVG 0.11988 MAX 0.165077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 24571 LOAD: AVG 0.11988 MAX 0.165077 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 24571 LOAD: AVG 0.11988 MAX 0.165077 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24571 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24571 PRESSURE: 9353000 -137.44 -49.4375 86.0653 -49.4376 -286.028 -167.253 86.0661 -167.251 -8.71597 GPRESSURE: 9353000 -119.619 -126.094 143.26 19.7484 -226.384 -190.528 49.9398 -155 11.3325 PRESSAVG: 9353000 -24.6414 32.2307 3.48831 32.2307 1.6347 -24.5381 3.48833 -24.5381 27.2655 GPRESSAVG: 9353000 -24.4959 31.889 3.8599 31.7421 1.23964 -24.9776 3.19885 -24.209 27.5607 TIMING: 9353000 CPU: 24569.3, 0.00259203/step Wall: 24569.3, 0.00259203/step, 0.465845 hours remaining, 211.347656 MB of memory in use. ENERGY: 9353000 612.0203 1869.2432 1860.5536 120.3898 -212777.1646 18033.9673 0.0000 0.0000 34704.3764 -155576.6140 300.4385 -190280.9904 -155482.1243 299.5958 -144.0612 -111.5567 563617.1738 1.4196 1.4348 PRESSURE: 9354000 -196.933 -50.88 -25.2099 -50.8806 -136.882 -120.492 -25.2102 -120.491 -239.886 GPRESSURE: 9354000 -149.332 -84.5385 -96.8739 -143.024 -142.223 -158.484 60.0096 -87.3533 -183.481 PRESSAVG: 9354000 -5.04688 -21.8987 36.3501 -21.8987 -13.1053 -5.64523 36.3501 -5.64523 9.46786 GPRESSAVG: 9354000 -5.16565 -21.9733 36.019 -21.727 -12.8276 -5.53878 36.5198 -5.81032 9.204 TIMING: 9354000 CPU: 24571.9, 0.00258177/step Wall: 24571.9, 0.00258177/step, 0.463284 hours remaining, 211.550781 MB of memory in use. ENERGY: 9354000 685.7306 1860.6108 1854.5409 107.8429 -212429.7453 17863.1239 0.0000 0.0000 34529.5337 -155528.3624 298.9248 -190057.8961 -155438.4286 299.5835 -191.2336 -158.3457 561978.0973 -2.8948 -2.9298 WRITING VELOCITIES TO RESTART FILE AT STEP 9355000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9355000 WRITING COORDINATES TO RESTART FILE AT STEP 9355000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9355000 180.361 -115.342 -47.2337 -115.341 -34.403 150.343 -47.2337 150.342 114.615 GPRESSURE: 9355000 306.372 -90.5613 60.4928 -82.3207 -25.556 140.462 -72.3082 62.1 82.7133 PRESSAVG: 9355000 -23.426 -34.5831 17.7585 -34.5831 9.80439 -10.3132 17.7584 -10.3132 16.8038 GPRESSAVG: 9355000 -23.3615 -34.2104 18.1968 -34.7554 9.85247 -10.2456 17.4846 -9.81402 16.672 TIMING: 9355000 CPU: 24574.5, 0.0026471/step Wall: 24574.5, 0.0026471/step, 0.474271 hours remaining, 211.550781 MB of memory in use. ENERGY: 9355000 654.4930 1853.0610 1826.2282 119.1970 -213362.9639 18480.7352 0.0000 0.0000 34751.9857 -155677.2639 300.8506 -190429.2495 -155576.2280 299.7502 86.8576 121.1764 562730.8023 1.0607 1.0543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9355000 PRESSURE: 9356000 -26.6316 34.3476 -104.183 34.3481 -161.436 -226.526 -104.183 -226.526 -3.0133 GPRESSURE: 9356000 -4.21442 106.434 -54.0147 -34.1218 -101.012 -182.955 -192.159 -294.051 27.3392 PRESSAVG: 9356000 -11.138 2.71416 -27.952 2.71411 -8.42639 -28.4324 -27.952 -28.4323 6.43047 GPRESSAVG: 9356000 -11.257 2.77804 -28.6361 2.63094 -8.18857 -28.3901 -27.5106 -28.8509 6.48088 TIMING: 9356000 CPU: 24577.1, 0.0025705/step Wall: 24577.1, 0.00257051/step, 0.459835 hours remaining, 211.550781 MB of memory in use. ENERGY: 9356000 627.3436 1930.5290 1824.2961 115.4017 -212754.6841 17934.1733 0.0000 0.0000 34672.0265 -155650.9139 300.1584 -190322.9404 -155554.7257 299.6841 -63.6936 -25.9625 560719.2317 -4.3780 -4.3216 LDB: ============= START OF LOAD BALANCING ============== 24581.1 LDB: ============== END OF LOAD BALANCING =============== 24581.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24581.1 LDB: ============= START OF LOAD BALANCING ============== 24581.4 LDB: Largest compute 5796 load 0.023884 is 19.9% of average load 0.119852 LDB: Average compute 0.001360 is 1.1% of average load 0.119852 LDB: TIME 24581.4 LOAD: AVG 0.119852 MAX 0.166451 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24581.4 LOAD: AVG 0.119852 MAX 0.166451 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 24581.4 LOAD: AVG 0.119852 MAX 0.166451 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24581.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24581.4 PRESSURE: 9357000 42.4645 -80.0402 38.6267 -80.0403 -219.85 -49.6151 38.6259 -49.6145 -97.2865 GPRESSURE: 9357000 12.9141 -218.596 8.76798 -11.8546 -122.668 -51.4926 -24.9546 -12.9456 -64.1962 PRESSAVG: 9357000 5.0631 21.3825 11.3364 21.3825 35.6587 -33.4752 11.3364 -33.4752 -39.1695 GPRESSAVG: 9357000 5.25717 21.1876 11.4769 22.1187 35.6396 -33.3004 11.2213 -33.6181 -39.0418 TIMING: 9357000 CPU: 24579.7, 0.00259091/step Wall: 24579.7, 0.00259091/step, 0.462765 hours remaining, 209.554688 MB of memory in use. ENERGY: 9357000 635.1107 1880.4106 1822.0146 119.6869 -212563.0540 17824.4047 0.0000 0.0000 34444.5426 -155836.8839 298.1891 -190281.4264 -155736.2979 298.7493 -91.5573 -57.9834 562053.7620 0.5174 0.6183 PRESSURE: 9358000 -122.309 46.6407 -8.35448 46.6407 16.7571 -165.405 -8.35467 -165.405 -253.889 GPRESSURE: 9358000 -77.7828 -3.31139 -71.9686 58.637 77.2982 -255.208 67.7162 -127.317 -250.403 PRESSAVG: 9358000 5.87112 13.7336 9.20361 13.7337 -1.81546 11.9713 9.20362 11.9712 -12.3128 GPRESSAVG: 9358000 6.16062 13.6862 9.39058 13.4268 -1.90963 11.7399 9.14169 11.9238 -12.3211 TIMING: 9358000 CPU: 24582.2, 0.00257405/step Wall: 24582.2, 0.00257405/step, 0.45904 hours remaining, 209.554688 MB of memory in use. ENERGY: 9358000 644.3779 1905.0459 1825.7240 106.8929 -212826.8199 18164.4866 0.0000 0.0000 34584.9269 -155595.3656 299.4044 -190180.2925 -155501.9938 299.1679 -119.8137 -83.6293 561771.2566 -2.7524 -2.6900 PRESSURE: 9359000 -323.145 -54.1076 137.049 -54.1063 -294.464 -151.402 137.049 -151.403 30.6338 GPRESSURE: 9359000 -309.849 -10.0347 57.3423 -94.096 -210.07 -167.39 262.026 -133.162 32.2978 PRESSAVG: 9359000 3.87579 -13.334 0.953493 -13.334 -2.05997 16.7537 0.953471 16.7537 23.7943 GPRESSAVG: 9359000 3.77994 -13.0946 0.579123 -13.4408 -1.8289 17.1853 1.40882 17.1281 23.8072 TIMING: 9359000 CPU: 24584.8, 0.00256751/step Wall: 24584.8, 0.00256751/step, 0.457159 hours remaining, 209.554688 MB of memory in use. ENERGY: 9359000 686.8808 1855.0962 1822.4841 109.2333 -213057.2956 17947.8546 0.0000 0.0000 34738.6078 -155897.1388 300.7348 -190635.7466 -155806.7714 299.3402 -195.6587 -162.5405 561889.7323 8.5367 8.5861 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9360000 WRITING COORDINATES TO RESTART FILE AT STEP 9360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9360000 135.42 74.9553 -26.2697 74.9547 194.157 59.4262 -26.2692 59.4267 125.531 GPRESSURE: 9360000 142.375 61.2739 -22.8371 120.026 205.781 113.79 -21.611 66.9391 213.047 PRESSAVG: 9360000 12.3691 -21.831 -1.56144 -21.831 15.3053 -23.1758 -1.56141 -23.1758 -23.5015 GPRESSAVG: 9360000 12.3943 -21.7079 -1.56197 -21.9822 14.9273 -23.455 -1.59699 -23.3233 -23.1285 TIMING: 9360000 CPU: 24587.4, 0.00261205/step Wall: 24587.4, 0.00261205/step, 0.464365 hours remaining, 209.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9360000 654.7985 1930.5691 1842.0703 116.5901 -213175.5276 18408.3923 0.0000 0.0000 34463.4613 -155759.6461 298.3528 -190223.1074 -155670.9700 298.6638 151.7024 187.0675 560839.3000 1.3910 1.3977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9360000 WRITING VELOCITIES TO RESTART FILE AT STEP 9360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24591.4 LDB: ============== END OF LOAD BALANCING =============== 24591.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24591.4 LDB: ============= START OF LOAD BALANCING ============== 24591.7 LDB: Largest compute 5796 load 0.023163 is 19.3% of average load 0.119787 LDB: Average compute 0.001357 is 1.1% of average load 0.119787 LDB: TIME 24591.7 LOAD: AVG 0.119787 MAX 0.162659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.602 MB LDB: TIME 24591.7 LOAD: AVG 0.119787 MAX 0.162659 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.801 MB LDB: TIME 24591.7 LOAD: AVG 0.119787 MAX 0.162659 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.801 MB LDB: ============== END OF LOAD BALANCING =============== 24591.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24591.7 PRESSURE: 9361000 57.6848 -151.401 -51.8662 -151.402 -172.551 32.0726 -51.8657 32.073 -167.905 GPRESSURE: 9361000 31.7853 -27.1657 -102.268 -167.683 -66.4515 75.8491 34.3919 70.4864 -144.45 PRESSAVG: 9361000 45.852 -3.01511 -15.5533 -3.01509 -15.6357 -6.14917 -15.5533 -6.14917 -19.8833 GPRESSAVG: 9361000 45.9432 -3.00004 -15.4679 -3.24009 -15.5641 -6.19515 -15.4675 -6.0539 -20.1619 TIMING: 9361000 CPU: 24590, 0.00260016/step Wall: 24590, 0.00260016/step, 0.461528 hours remaining, 210.578125 MB of memory in use. ENERGY: 9361000 641.0064 1912.0382 1817.2356 107.8702 -212495.9290 17932.1010 0.0000 0.0000 34459.8356 -155625.8421 298.3214 -190085.6777 -155529.1524 299.1060 -94.2569 -59.7055 561962.8994 3.4444 3.4057 PRESSURE: 9362000 -45.9506 23.5056 32.6759 23.5058 81.1386 -65.9626 32.6759 -65.9627 -81.6985 GPRESSURE: 9362000 39.2606 41.7165 73.0856 23.249 91.243 -12.6472 66.6194 -159.848 -79.2883 PRESSAVG: 9362000 35.4171 8.36585 7.41625 8.36587 -37.4866 19.2238 7.41624 19.2238 -1.51218 GPRESSAVG: 9362000 35.296 8.37092 7.44791 8.50051 -37.5045 19.1611 7.14581 19.4255 -1.19402 TIMING: 9362000 CPU: 24592.6, 0.00257219/step Wall: 24592.6, 0.00257219/step, 0.45585 hours remaining, 210.781250 MB of memory in use. ENERGY: 9362000 639.2674 1907.2039 1815.3328 112.3361 -213067.4157 18350.8282 0.0000 0.0000 34347.9583 -155894.4890 297.3529 -190242.4474 -155796.0954 298.8956 -15.5035 17.0718 562129.8117 -1.1939 -1.1342 PRESSURE: 9363000 273.917 59.8155 -20.859 59.8161 -85.1451 -5.48738 -20.8592 -5.48816 -94.572 GPRESSURE: 9363000 265.427 174.65 74.2843 0.330947 6.46272 -16.0392 -66.9075 41.4226 -72.1705 PRESSAVG: 9363000 46.2557 -20.7716 -6.33716 -20.7716 -33.029 6.63585 -6.33719 6.6359 -2.77461 GPRESSAVG: 9363000 46.0057 -20.9178 -6.08195 -20.6988 -32.8203 6.86926 -5.89815 6.27078 -2.6459 TIMING: 9363000 CPU: 24595.2, 0.00256722/step Wall: 24595.2, 0.00256722/step, 0.454255 hours remaining, 210.781250 MB of memory in use. ENERGY: 9363000 607.4379 1822.6630 1833.5262 112.5498 -213027.9283 18215.8931 0.0000 0.0000 34718.3332 -155717.5251 300.5593 -190435.8583 -155623.0783 298.5075 31.3998 66.5732 561416.8517 3.4840 3.5132 PRESSURE: 9364000 -34.6675 46.152 -124.24 46.1516 -234.758 -98.8548 -124.24 -98.8548 -151.566 GPRESSURE: 9364000 -13.8481 26.8729 -143.634 13.1595 -227.771 -155.639 -115.332 -26.0706 -78.8722 PRESSAVG: 9364000 -10.8762 24.8685 -33.2084 24.8685 15.8765 -20.2889 -33.2084 -20.2888 10.7331 GPRESSAVG: 9364000 -10.9451 25.2389 -33.0838 24.7705 15.9284 -20.9973 -33.8592 -19.8648 10.4661 TIMING: 9364000 CPU: 24597.7, 0.00257449/step Wall: 24597.7, 0.00257449/step, 0.454826 hours remaining, 210.781250 MB of memory in use. ENERGY: 9364000 675.8465 1859.5082 1800.6362 117.2272 -212761.7816 18022.1916 0.0000 0.0000 34735.7333 -155550.6386 300.7099 -190286.3719 -155461.6390 299.0878 -140.3305 -106.8305 562816.3987 5.2445 5.1498 LDB: ============= START OF LOAD BALANCING ============== 24601.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24601.8 LDB: =============== DONE WITH MIGRATION ================ 24601.8 LDB: ============= START OF LOAD BALANCING ============== 24602 LDB: Largest compute 5796 load 0.022679 is 18.9% of average load 0.119803 LDB: Average compute 0.001359 is 1.1% of average load 0.119803 LDB: TIME 24602 LOAD: AVG 0.119803 MAX 0.164617 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.117 MB LDB: TIME 24602 LOAD: AVG 0.119803 MAX 0.164617 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.32 MB LDB: TIME 24602 LOAD: AVG 0.119803 MAX 0.164617 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.32 MB LDB: ============== END OF LOAD BALANCING =============== 24602 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24602 PRESSURE: 9365000 21.6153 -76.9497 86.8912 -76.9499 24.9927 61.9312 86.8908 61.9306 -56.3007 GPRESSURE: 9365000 53.5283 -65.5109 149.484 -81.7778 43.2761 31.5323 122.052 76.1866 -11.9555 PRESSAVG: 9365000 28.2056 -7.15843 -24.2785 -7.15843 5.52915 1.04406 -24.2784 1.04408 -23.7586 GPRESSAVG: 9365000 28.5508 -7.64671 -24.1633 -6.66854 4.90154 1.01692 -24.1965 1.64246 -23.5459 TIMING: 9365000 CPU: 24600.3, 0.00258069/step Wall: 24600.3, 0.00258069/step, 0.455204 hours remaining, 210.894531 MB of memory in use. ENERGY: 9365000 650.1990 1907.5239 1824.2723 98.7485 -213007.7390 18406.2150 0.0000 0.0000 34413.3654 -155707.4149 297.9191 -190120.7804 -155611.6788 299.5232 -3.2309 28.2830 562761.7951 3.3254 3.3021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9365000 WRITING COORDINATES TO RESTART FILE AT STEP 9365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9366000 70.3432 186.58 -19.8664 186.58 -101.358 -149.671 -19.8661 -149.671 -287.422 GPRESSURE: 9366000 81.7803 63.0221 -17.5307 173.191 -55.8128 -169.003 -8.90352 -99.794 -235.321 PRESSAVG: 9366000 -11.7403 0.247832 -28.1273 0.247817 -12.118 1.75165 -28.1273 1.75166 20.1195 GPRESSAVG: 9366000 -11.863 0.332975 -28.3502 -0.448248 -11.8359 2.33521 -27.5791 0.884467 19.8302 TIMING: 9366000 CPU: 24602.9, 0.00258534/step Wall: 24602.9, 0.00258534/step, 0.455306 hours remaining, 210.894531 MB of memory in use. ENERGY: 9366000 635.5480 1865.2849 1850.9423 107.9081 -213179.9103 18108.8283 0.0000 0.0000 34822.0220 -155789.3768 301.4569 -190611.3988 -155699.7847 298.9138 -106.1458 -69.7845 562164.7910 -1.2463 -1.2896 PRESSURE: 9367000 -241.015 -44.2697 -13.1715 -44.2703 -139.135 83.2152 -13.1724 83.2157 -347.968 GPRESSURE: 9367000 -212.333 -66.152 11.6046 -71.7993 -92.9651 66.6311 -20.2703 111.963 -318.829 PRESSAVG: 9367000 10.4703 0.829535 -39.516 0.829508 -26.5184 -19.1877 -39.516 -19.1877 1.94564 GPRESSAVG: 9367000 10.3871 1.14993 -39.2334 0.875858 -26.4383 -19.3059 -39.7455 -19.1961 2.02131 TIMING: 9367000 CPU: 24605.5, 0.00257424/step Wall: 24605.5, 0.00257424/step, 0.452637 hours remaining, 210.894531 MB of memory in use. ENERGY: 9367000 653.4510 1883.4630 1845.5764 99.7247 -212838.5575 17832.5554 0.0000 0.0000 34633.4944 -155890.2926 299.8248 -190523.7869 -155795.4127 298.6005 -242.7060 -208.0425 562658.3426 -4.7008 -4.6766 PRESSURE: 9368000 -265.107 43.7215 48.2775 43.7207 6.65899 -101.093 48.2772 -101.092 -257.522 GPRESSURE: 9368000 -238.641 21.5524 78.6897 85.8333 10.4268 -110.897 53.6545 -24.2378 -191.224 PRESSAVG: 9368000 -0.0904153 -0.605749 -10.0008 -0.605802 -16.9167 4.45469 -10.0008 4.4547 23.0363 GPRESSAVG: 9368000 -0.406461 -0.648682 -10.2157 -0.241983 -16.9011 4.51403 -10.0049 4.38492 23.3615 TIMING: 9368000 CPU: 24608, 0.00256727/step Wall: 24608, 0.00256727/step, 0.450698 hours remaining, 210.894531 MB of memory in use. ENERGY: 9368000 640.3373 1877.1866 1801.7403 110.0579 -212471.9779 17920.0489 0.0000 0.0000 34537.7069 -155584.9002 298.9956 -190122.6071 -155487.9757 299.6653 -171.9898 -139.8127 562886.9375 2.0097 2.0180 LDB: ============= START OF LOAD BALANCING ============== 24612.1 LDB: ============== END OF LOAD BALANCING =============== 24612.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24612.1 LDB: ============= START OF LOAD BALANCING ============== 24612.3 LDB: Largest compute 5796 load 0.022615 is 18.9% of average load 0.119778 LDB: Average compute 0.001354 is 1.1% of average load 0.119778 LDB: TIME 24612.3 LOAD: AVG 0.119778 MAX 0.166163 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.695 MB LDB: TIME 24612.3 LOAD: AVG 0.119778 MAX 0.166163 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: TIME 24612.3 LOAD: AVG 0.119778 MAX 0.166163 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24612.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24612.3 PRESSURE: 9369000 -64.8729 18.9617 -231.295 18.9608 8.05871 -275.523 -231.295 -275.523 -213.58 GPRESSURE: 9369000 -57.461 2.48144 -250.174 24.5676 14.6283 -255.467 -138.766 -307.641 -124.51 PRESSAVG: 9369000 6.98317 14.44 6.56011 14.44 18.7566 -3.57657 6.56011 -3.57657 -19.9495 GPRESSAVG: 9369000 7.13732 14.8115 6.46408 14.0569 18.7117 -3.41789 6.15528 -3.78851 -20.0122 TIMING: 9369000 CPU: 24610.6, 0.00259176/step Wall: 24610.6, 0.00259176/step, 0.454278 hours remaining, 212.121094 MB of memory in use. ENERGY: 9369000 643.3008 1919.9831 1837.9494 113.0649 -213035.5054 18097.3539 0.0000 0.0000 34659.8399 -155764.0133 300.0529 -190423.8533 -155662.1956 299.3388 -90.1313 -55.7808 562462.7876 1.9301 1.9456 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9370000 WRITING COORDINATES TO RESTART FILE AT STEP 9370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9370000 -73.564 102.62 -115.067 102.621 175.303 52.4589 -115.067 52.458 195.541 GPRESSURE: 9370000 -19.8511 27.2593 -71.482 62.1994 157.529 23.7607 -134.857 10.2614 245.506 PRESSAVG: 9370000 -13.695 -28.5931 20.0623 -28.5931 18.0364 2.61415 20.0623 2.61415 -8.13274 GPRESSAVG: 9370000 -13.7213 -29.0112 20.3129 -28.2839 18.087 1.98013 19.7367 3.46249 -8.06646 TIMING: 9370000 CPU: 24613.3, 0.00264602/step Wall: 24613.3, 0.00264602/step, 0.463053 hours remaining, 212.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9370000 634.0234 1837.8813 1783.6740 102.6374 -212812.2233 18237.6206 0.0000 0.0000 34520.9426 -155695.4441 298.8505 -190216.3867 -155590.2868 299.0773 99.0933 127.7277 561707.8370 -1.2638 -1.2336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9370000 PRESSURE: 9371000 -406.681 44.1007 -8.47555 44.1003 -104.523 26.8308 -8.47586 26.8304 -10.5853 GPRESSURE: 9371000 -327.337 92.1888 -20.5822 63.1831 -129.053 49.4068 -13.3885 79.9248 41.1038 PRESSAVG: 9371000 -3.79917 -12.26 45.9294 -12.26 -18.4321 -15.5368 45.9294 -15.5368 27.3615 GPRESSAVG: 9371000 -3.84639 -12.177 45.5606 -12.5655 -18.5102 -14.8297 46.0231 -15.899 27.1146 TIMING: 9371000 CPU: 24615.9, 0.00257467/step Wall: 24615.9, 0.00257467/step, 0.449853 hours remaining, 212.121094 MB of memory in use. ENERGY: 9371000 637.1350 1900.4545 1823.4997 97.6272 -213044.7200 17975.1929 0.0000 0.0000 34643.7971 -155967.0135 299.9140 -190610.8106 -155863.6299 299.3343 -173.9297 -138.4285 561205.8254 1.7101 1.5860 PRESSURE: 9372000 -49.9842 -66.2689 -7.72656 -66.2696 33.6561 -79.0004 -7.72604 -79.0022 -67.3685 GPRESSURE: 9372000 -77.3182 -130.047 45.9519 -76.4769 120.14 -154.37 -67.601 -97.7834 -39.1847 PRESSAVG: 9372000 -27.2273 -21.5922 6.23111 -21.5923 16.8956 -13.2529 6.23111 -13.2528 22.2432 GPRESSAVG: 9372000 -27.457 -21.5807 5.8453 -21.5521 17.0175 -13.4554 6.94973 -13.5353 22.1736 TIMING: 9372000 CPU: 24618.4, 0.00256522/step Wall: 24618.4, 0.00256522/step, 0.447489 hours remaining, 212.121094 MB of memory in use. ENERGY: 9372000 631.2109 1894.6904 1836.6418 121.5924 -213121.9468 18190.9332 0.0000 0.0000 34569.7461 -155877.1319 299.2729 -190446.8780 -155785.4880 298.0684 -27.8989 1.2122 562299.4425 3.9705 3.9113 LDB: ============= START OF LOAD BALANCING ============== 24622.4 LDB: ============== END OF LOAD BALANCING =============== 24622.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24622.4 LDB: ============= START OF LOAD BALANCING ============== 24622.7 LDB: Largest compute 5796 load 0.022018 is 18.4% of average load 0.119847 LDB: Average compute 0.001355 is 1.1% of average load 0.119847 LDB: TIME 24622.7 LOAD: AVG 0.119847 MAX 0.162837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 24622.7 LOAD: AVG 0.119847 MAX 0.162837 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 24622.7 LOAD: AVG 0.119847 MAX 0.162837 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: ============== END OF LOAD BALANCING =============== 24622.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24622.7 PRESSURE: 9373000 -95.7074 -31.4404 93.894 -31.4392 -26.323 109.953 93.8938 109.953 63.3864 GPRESSURE: 9373000 -22.6482 -50.7408 52.6944 -32.537 -12.4931 119.916 84.7694 85.3349 76.6591 PRESSAVG: 9373000 0.553954 0.0726923 5.80946 0.0726895 5.2345 8.14351 5.80946 8.14355 -22.056 GPRESSAVG: 9373000 0.860854 -0.0565686 5.65918 0.177821 5.11294 8.19408 5.6312 7.85864 -22.5676 TIMING: 9373000 CPU: 24621, 0.00257432/step Wall: 24621, 0.00257432/step, 0.448361 hours remaining, 210.886719 MB of memory in use. ENERGY: 9373000 649.0052 1845.4769 1808.1617 100.0673 -212937.3236 18231.1646 0.0000 0.0000 34646.5863 -155656.8615 299.9382 -190303.4478 -155565.1953 298.9182 -19.5480 13.8393 563690.4775 -5.4225 -5.5313 PRESSURE: 9374000 -189.922 -8.70212 -170.773 -8.70204 -155.778 23.2386 -170.773 23.2384 -149.957 GPRESSURE: 9374000 -253.992 -17.9555 -66.5245 -64.0217 -113.779 87.0893 -242.931 12.283 -34.9739 PRESSAVG: 9374000 -14.7661 -50.3179 9.83293 -50.3179 -24.2794 19.5318 9.83291 19.5318 47.1987 GPRESSAVG: 9374000 -14.8081 -50.4706 10.1251 -50.2572 -24.1985 19.2402 10.2302 19.4296 47.3545 TIMING: 9374000 CPU: 24623.6, 0.00256388/step Wall: 24623.6, 0.00256388/step, 0.445831 hours remaining, 210.886719 MB of memory in use. ENERGY: 9374000 656.1741 1822.6426 1838.3052 113.4666 -212807.3385 17928.3968 0.0000 0.0000 34483.0491 -155965.3042 298.5224 -190448.3532 -155877.3104 298.9289 -165.2192 -134.2483 562457.4931 2.7178 2.7827 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9375000 WRITING COORDINATES TO RESTART FILE AT STEP 9375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9375000 -212.766 177.269 -29.1188 177.269 -291.853 86.7792 -29.1181 86.7799 -16.7427 GPRESSURE: 9375000 -217.042 124.42 -49.0002 173.428 -210.158 31.7272 88.3357 53.8324 19.9332 PRESSAVG: 9375000 -5.80328 -17.6622 -4.14457 -17.6622 -12.4232 -8.46135 -4.14453 -8.46131 12.6538 GPRESSAVG: 9375000 -5.74697 -17.752 -4.63682 -17.8529 -12.3715 -8.44601 -4.50433 -8.28958 12.5871 TIMING: 9375000 CPU: 24626.1, 0.0025805/step Wall: 24626.1, 0.0025805/step, 0.448004 hours remaining, 210.941406 MB of memory in use. ENERGY: 9375000 614.3257 1896.9688 1837.9286 111.4742 -212571.6891 17855.1446 0.0000 0.0000 34443.0162 -155812.8311 298.1758 -190255.8473 -155721.7478 298.7452 -173.7871 -135.7554 563556.8989 -1.8576 -1.8438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9375000 PRESSURE: 9376000 7.77581 135.514 9.4784 135.515 37.3075 34.2297 9.47918 34.2303 53.2674 GPRESSURE: 9376000 25.7591 115.442 49.8682 81.7138 97.7334 -10.8933 -65.4424 92.7249 65.9958 PRESSAVG: 9376000 6.52752 19.1618 -29.3943 19.1618 -17.4775 24.503 -29.3943 24.5031 9.16737 GPRESSAVG: 9376000 6.55749 18.9467 -28.928 19.1444 -17.6783 24.3876 -29.4726 24.4985 9.51992 TIMING: 9376000 CPU: 24628.7, 0.00256973/step Wall: 24628.7, 0.00256973/step, 0.445419 hours remaining, 210.941406 MB of memory in use. ENERGY: 9376000 650.6726 1884.5845 1807.9930 102.1015 -212924.5382 18131.2530 0.0000 0.0000 34626.1559 -155721.7776 299.7613 -190347.9336 -155625.7393 299.2218 32.7836 63.1628 561948.2443 -0.5942 -0.5336 LDB: ============= START OF LOAD BALANCING ============== 24632.7 LDB: ============== END OF LOAD BALANCING =============== 24632.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24632.7 LDB: ============= START OF LOAD BALANCING ============== 24633 LDB: Largest compute 5796 load 0.023834 is 19.9% of average load 0.119789 LDB: Average compute 0.001357 is 1.1% of average load 0.119789 LDB: TIME 24633 LOAD: AVG 0.119789 MAX 0.16751 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.281 MB LDB: TIME 24633 LOAD: AVG 0.119789 MAX 0.16751 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: TIME 24633 LOAD: AVG 0.119789 MAX 0.16751 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24633 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24633 PRESSURE: 9377000 217.949 15.2956 -15.3206 15.296 6.63736 -42.1432 -15.3206 -42.1435 98.1925 GPRESSURE: 9377000 296.537 -2.56891 39.2188 -0.225674 -17.7068 -0.578145 -11.4266 -146.152 163.069 PRESSAVG: 9377000 12.9413 14.531 -23.3283 14.531 22.1186 -16.1353 -23.3282 -16.1353 -42.8802 GPRESSAVG: 9377000 12.6823 14.3166 -23.0954 14.8842 22.3481 -16.2815 -23.3866 -16.0311 -42.8406 TIMING: 9377000 CPU: 24631.3, 0.00258476/step Wall: 24631.3, 0.00258476/step, 0.447307 hours remaining, 210.824219 MB of memory in use. ENERGY: 9377000 632.5453 1890.6805 1845.2985 104.1291 -213400.0360 18418.5560 0.0000 0.0000 34548.8311 -155959.9956 299.0919 -190508.8266 -155865.6813 299.0906 107.5928 147.2996 563236.6805 -2.6067 -2.6034 PRESSURE: 9378000 10.3162 -9.37766 75.2416 -9.37672 -36.7252 -2.57552 75.2409 -2.57529 -352.165 GPRESSURE: 9378000 32.76 -29.5924 20.5198 30.4628 33.9143 10.573 62.1303 -55.2624 -346.333 PRESSAVG: 9378000 16.1526 3.63326 -8.84645 3.63324 -13.7027 -16.5383 -8.84645 -16.5383 2.46024 GPRESSAVG: 9378000 16.3238 3.79558 -8.7254 3.3956 -13.686 -16.4627 -8.93708 -16.2255 2.61579 TIMING: 9378000 CPU: 24633.9, 0.00257337/step Wall: 24633.9, 0.00257337/step, 0.444622 hours remaining, 210.824219 MB of memory in use. ENERGY: 9378000 666.5889 1917.8701 1835.4397 107.8272 -213134.0595 18048.8017 0.0000 0.0000 34448.1757 -156109.3562 298.2205 -190557.5319 -156009.6404 298.8352 -126.1912 -93.2197 561006.7398 1.6367 1.7512 PRESSURE: 9379000 -265.023 -11.0766 -59.1329 -11.0769 -224.204 -28.4163 -59.133 -28.4172 -204.081 GPRESSURE: 9379000 -231.651 11.2124 69.2104 -1.9371 -181.853 33.9575 -110.978 -44.7252 -199.525 PRESSAVG: 9379000 -25.9986 0.00502199 -0.254168 0.00497807 -19.0927 5.05749 -0.254154 5.05752 32.3659 GPRESSAVG: 9379000 -26.254 -0.0369927 -0.500546 -0.121318 -19.0062 5.28143 -0.367757 5.06909 32.3824 TIMING: 9379000 CPU: 24636.4, 0.00257525/step Wall: 24636.4, 0.00257525/step, 0.444231 hours remaining, 210.824219 MB of memory in use. ENERGY: 9379000 674.7914 1917.7043 1833.4925 109.3847 -212861.9636 17858.5349 0.0000 0.0000 34680.0010 -155788.0548 300.2274 -190468.0558 -155686.9636 298.7920 -231.1026 -204.3429 561195.8750 -4.2418 -4.2926 PRESSURE: 9380000 -44.4447 -3.11699 -106.005 -3.11726 -81.2995 -32.6716 -106.005 -32.6719 3.73105 GPRESSURE: 9380000 23.121 121.392 -172.957 -15.665 -162.905 31.5994 -100.188 -111.458 109.773 PRESSAVG: 9380000 14.5268 4.31324 17.1612 4.31325 -11.0901 3.99509 17.1612 3.99505 10.4015 GPRESSAVG: 9380000 14.5357 4.82175 16.925 4.35789 -11.0584 4.07731 17.3995 3.95017 10.4641 TIMING: 9380000 CPU: 24639, 0.00256394/step Wall: 24639, 0.00256394/step, 0.441568 hours remaining, 210.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9380000 646.0654 1902.2827 1811.7387 106.3792 -213032.6942 18212.5998 0.0000 0.0000 34730.0348 -155623.5936 300.6606 -190353.6284 -155532.8016 299.3193 -40.6711 -10.0037 562397.7652 4.6127 4.6472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9380000 WRITING COORDINATES TO RESTART FILE AT STEP 9380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24643 LDB: ============== END OF LOAD BALANCING =============== 24643 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24643 LDB: ============= START OF LOAD BALANCING ============== 24643.3 LDB: Largest compute 5796 load 0.022396 is 18.7% of average load 0.119834 LDB: Average compute 0.001356 is 1.1% of average load 0.119834 LDB: TIME 24643.3 LOAD: AVG 0.119834 MAX 0.167248 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.695 MB LDB: TIME 24643.3 LOAD: AVG 0.119834 MAX 0.167248 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.695 MB LDB: TIME 24643.3 LOAD: AVG 0.119834 MAX 0.167248 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24643.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24643.3 PRESSURE: 9381000 -119.92 4.74234 39.7598 4.74233 -228.771 -17.5536 39.7601 -17.5548 -34.6963 GPRESSURE: 9381000 -79.9316 -91.9087 49.04 10.445 -181.645 -86.7119 25.0573 23.1531 -38.896 PRESSAVG: 9381000 8.51304 2.64761 -3.22833 2.64757 -7.35895 6.03518 -3.22833 6.03517 -1.13508 GPRESSAVG: 9381000 8.89175 2.24601 -3.10819 2.42072 -7.30046 6.16184 -3.57047 5.83498 -1.35704 TIMING: 9381000 CPU: 24641.6, 0.00259895/step Wall: 24641.6, 0.00259895/step, 0.446874 hours remaining, 210.578125 MB of memory in use. ENERGY: 9381000 649.2694 1877.2948 1819.5652 102.5137 -212513.2506 18036.8508 0.0000 0.0000 34646.4952 -155381.2614 299.9374 -190027.7566 -155285.2502 300.0348 -127.7955 -100.1576 562969.9901 0.0063 0.0781 PRESSURE: 9382000 352.659 72.6876 102.487 72.6881 173.61 92.3926 102.487 92.3938 -55.6384 GPRESSURE: 9382000 358.841 49.048 88.7925 8.53581 180.592 150.128 2.5327 52.9588 45.5756 PRESSAVG: 9382000 7.08326 0.0899273 -0.75428 0.0899497 0.253094 16.9492 -0.754287 16.9492 -34.2689 GPRESSAVG: 9382000 6.68012 0.0578273 -0.718898 0.169021 0.026841 17.1307 -0.720353 17.1276 -33.8291 TIMING: 9382000 CPU: 24644.2, 0.00256166/step Wall: 24644.2, 0.00256166/step, 0.439751 hours remaining, 210.781250 MB of memory in use. ENERGY: 9382000 634.8350 1854.7971 1833.8473 105.4179 -213365.5745 18418.6097 0.0000 0.0000 34938.1300 -155579.9376 302.4621 -190518.0676 -155485.7500 300.0573 156.8771 195.0026 559625.1054 -8.9775 -9.0407 PRESSURE: 9383000 -64.0248 -209.489 -62.3699 -209.489 -189.135 -90.1481 -62.3707 -90.1494 -146.991 GPRESSURE: 9383000 -88.9797 -135.893 -65.132 -168.043 -148.977 -77.2608 -90.6753 -69.4553 -57.3778 PRESSAVG: 9383000 13.2648 -4.58922 -18.3568 -4.58926 -27.5507 -29.3901 -18.3568 -29.3901 10.9512 GPRESSAVG: 9383000 13.2655 -4.56358 -18.4604 -4.62169 -27.6381 -29.8808 -17.8387 -28.7798 10.8985 TIMING: 9383000 CPU: 24646.7, 0.00255886/step Wall: 24646.7, 0.00255886/step, 0.43856 hours remaining, 210.781250 MB of memory in use. ENERGY: 9383000 629.1122 1909.1175 1848.8157 103.9522 -212665.5939 18057.2156 0.0000 0.0000 34387.5521 -155729.8287 297.6957 -190117.3808 -155633.8396 299.9331 -133.3834 -98.4447 564212.5838 -1.1116 -1.1580 PRESSURE: 9384000 53.2476 128.759 42.8652 128.76 161.287 -111.31 42.8672 -111.31 -255.197 GPRESSURE: 9384000 82.7986 170.195 43.5367 116.8 152.509 -7.0822 12.8374 -85.1713 -187.737 PRESSAVG: 9384000 -44.3681 32.7594 3.38947 32.7594 36.2176 -18.513 3.38949 -18.513 -4.33318 GPRESSAVG: 9384000 -44.2777 33.1612 3.12509 33.0805 36.2568 -18.3094 3.37745 -18.9664 -4.20756 TIMING: 9384000 CPU: 24649.3, 0.00256215/step Wall: 24649.3, 0.00256215/step, 0.438412 hours remaining, 210.781250 MB of memory in use. ENERGY: 9384000 667.6553 1913.4378 1860.4512 105.0304 -212539.3616 17828.4247 0.0000 0.0000 34454.5133 -155709.8490 298.2754 -190164.3623 -155618.1034 299.3814 -13.5542 15.8570 561093.5376 -4.1612 -4.0762 LDB: ============= START OF LOAD BALANCING ============== 24653.3 LDB: ============== END OF LOAD BALANCING =============== 24653.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24653.3 LDB: ============= START OF LOAD BALANCING ============== 24653.6 LDB: Largest compute 5796 load 0.023772 is 19.8% of average load 0.119817 LDB: Average compute 0.001362 is 1.1% of average load 0.119817 LDB: TIME 24653.6 LOAD: AVG 0.119817 MAX 0.1637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 24653.6 LOAD: AVG 0.119817 MAX 0.1637 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 24653.6 LOAD: AVG 0.119817 MAX 0.1637 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: ============== END OF LOAD BALANCING =============== 24653.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24653.6 PRESSURE: 9385000 -28.2809 133.384 93.426 133.384 -160.284 -138.408 93.4256 -138.406 37.5537 GPRESSURE: 9385000 61.3309 85.9023 108.771 123.535 -189.607 -122.359 114.256 -133.707 85.9294 PRESSAVG: 9385000 -12.4769 23.4166 -24.502 23.4165 18.5483 6.37022 -24.502 6.37025 -9.1573 GPRESSAVG: 9385000 -12.334 23.157 -24.2204 23.3721 18.6005 6.11368 -24.7982 6.37008 -9.10006 TIMING: 9385000 CPU: 24651.9, 0.00258442/step Wall: 24651.9, 0.00258442/step, 0.441505 hours remaining, 210.578125 MB of memory in use. ENERGY: 9385000 664.5104 1868.3324 1826.8354 114.9998 -212833.9093 18128.6794 0.0000 0.0000 34501.3472 -155729.2047 298.6808 -190230.5519 -155641.3391 299.6322 -50.3369 -14.1155 561983.6678 -1.0286 -0.9445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9385000 WRITING COORDINATES TO RESTART FILE AT STEP 9385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9386000 271.791 -39.3157 -188.624 -39.3167 155.699 -144.85 -188.623 -144.849 -26.67 GPRESSURE: 9386000 263.815 -17.6338 -223.614 -64.7859 201.722 -125.661 -175.31 -119.375 40.6212 PRESSAVG: 9386000 -17.8089 -26.883 5.71482 -26.883 17.4189 20.5673 5.71482 20.5673 -3.88895 GPRESSAVG: 9386000 -17.9857 -26.9911 6.18213 -26.8332 17.5155 20.4566 5.29975 20.7984 -3.781 TIMING: 9386000 CPU: 24654.5, 0.00264372/step Wall: 24654.5, 0.00264372/step, 0.450901 hours remaining, 210.578125 MB of memory in use. ENERGY: 9386000 645.8838 1887.5436 1818.9818 108.1644 -213157.1969 18361.5294 0.0000 0.0000 34552.6379 -155782.4560 299.1248 -190335.0940 -155692.4637 299.2367 133.6064 168.7194 559138.3002 -1.4263 -1.4171 PRESSURE: 9387000 219.751 71.5277 132.685 71.5287 -288.551 135.324 132.683 135.325 21.8978 GPRESSURE: 9387000 260.559 84.8413 117.034 48.4649 -236.046 136.912 91.2296 124.732 24.6635 PRESSAVG: 9387000 11.9982 -35.2131 17.5048 -35.2131 8.0117 7.1725 17.5048 7.17247 -28.6462 GPRESSAVG: 9387000 11.9454 -35.2006 17.6262 -34.8932 8.10638 7.26771 17.7101 6.857 -28.6685 TIMING: 9387000 CPU: 24657.1, 0.00255944/step Wall: 24657.1, 0.00255944/step, 0.435816 hours remaining, 210.578125 MB of memory in use. ENERGY: 9387000 598.6189 1833.8663 1854.3887 85.6637 -212747.5991 18150.8442 0.0000 0.0000 34491.5311 -155732.6862 298.5958 -190224.2173 -155633.4466 298.9736 -15.6340 16.3921 563165.3246 -2.8788 -2.8723 PRESSURE: 9388000 250.916 -33.3467 185.862 -33.3473 120.642 114.425 185.86 114.426 164.038 GPRESSURE: 9388000 265.145 -114.512 214.968 -48.1349 176.558 72.8511 173.999 84.4499 192.921 PRESSAVG: 9388000 -12.6646 -13.692 -8.14148 -13.692 19.417 16.7712 -8.14148 16.7713 -0.365469 GPRESSAVG: 9388000 -12.5378 -13.8955 -8.2434 -14.1267 19.2453 16.7921 -8.39262 17.0591 -0.0873813 TIMING: 9388000 CPU: 24659.6, 0.00256682/step Wall: 24659.6, 0.00256682/step, 0.436359 hours remaining, 210.578125 MB of memory in use. ENERGY: 9388000 654.0632 1879.9575 1817.6992 110.8181 -213435.4852 18482.3642 0.0000 0.0000 34523.6694 -155966.9136 298.8741 -190490.5830 -155877.2520 298.6128 178.5320 211.5416 560883.5182 2.1290 2.2067 LDB: ============= START OF LOAD BALANCING ============== 24663.7 LDB: ============== END OF LOAD BALANCING =============== 24663.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24663.7 LDB: ============= START OF LOAD BALANCING ============== 24663.9 LDB: Largest compute 5796 load 0.024016 is 20.0% of average load 0.119816 LDB: Average compute 0.001362 is 1.1% of average load 0.119816 LDB: TIME 24663.9 LOAD: AVG 0.119816 MAX 0.16356 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 24663.9 LOAD: AVG 0.119816 MAX 0.16356 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: TIME 24663.9 LOAD: AVG 0.119816 MAX 0.16356 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24663.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24663.9 PRESSURE: 9389000 -142.952 -48.9383 -49.214 -48.9374 -90.4042 -82.0746 -49.213 -82.0753 -409.245 GPRESSURE: 9389000 -58.1793 -27.3701 -149.048 1.89789 -104.026 -95.932 53.2289 -31.191 -388.997 PRESSAVG: 9389000 -13.1747 -17.9351 -8.9935 -17.9352 6.00677 12.7282 -8.99346 12.7282 1.05011 GPRESSAVG: 9389000 -13.4529 -17.6631 -9.46166 -17.9236 6.0294 12.7365 -8.08606 12.2354 1.1047 TIMING: 9389000 CPU: 24662.2, 0.00257575/step Wall: 24662.2, 0.00257575/step, 0.437162 hours remaining, 211.507812 MB of memory in use. ENERGY: 9389000 626.8364 1865.4088 1821.5177 106.8117 -212816.6479 17822.4943 0.0000 0.0000 34396.4676 -156177.1115 297.7729 -190573.5791 -156082.7494 298.2785 -214.2004 -183.7340 562011.6324 -2.0393 -2.1063 PRESSURE: 9390000 0.84584 88.4341 -140.29 88.4343 90.8438 -47.4893 -140.291 -47.4892 134.86 GPRESSURE: 9390000 57.5453 83.7655 -91.3071 91.3865 90.2283 -23.4906 -200.953 -16.2678 172.544 PRESSAVG: 9390000 2.13161 8.28419 -30.392 8.28418 -6.42596 24.5122 -30.392 24.5122 14.3111 GPRESSAVG: 9390000 2.37512 8.11828 -29.9317 8.61686 -6.35548 24.7123 -31.1512 24.7895 14.1379 TIMING: 9390000 CPU: 24664.8, 0.00256805/step Wall: 24664.8, 0.00256805/step, 0.435142 hours remaining, 211.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9390000 631.6176 1889.0085 1837.4330 112.2491 -213738.8965 18415.9350 0.0000 0.0000 34637.1167 -156215.5366 299.8562 -190852.6533 -156129.8072 298.0194 75.5166 106.7725 562543.6274 3.3389 3.3858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9390000 WRITING COORDINATES TO RESTART FILE AT STEP 9390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9391000 -238.672 93.3123 49.5683 93.3113 -52.9484 -27.8182 49.5685 -27.8196 -26.3248 GPRESSURE: 9391000 -216.218 89.9243 89.9469 22.8579 36.6977 -68.8656 -24.5806 -78.3906 -47.7819 PRESSAVG: 9391000 33.8894 -6.78748 -6.9208 -6.78746 11.7094 37.1275 -6.92081 37.1274 -29.0897 GPRESSAVG: 9391000 34.3912 -6.70205 -7.22869 -6.9729 11.7446 37.1282 -6.89437 36.7229 -29.4581 TIMING: 9391000 CPU: 24669, 0.00418027/step Wall: 24669, 0.00418027/step, 0.707162 hours remaining, 211.507812 MB of memory in use. ENERGY: 9391000 649.6910 1880.8646 1826.3745 115.5075 -213154.8125 18052.1239 0.0000 0.0000 34348.2906 -156281.9605 297.3558 -190630.2510 -156187.4873 297.9295 -105.9816 -75.7675 562569.2957 5.5030 5.5592 PRESSURE: 9392000 160.924 3.33343 86.9618 3.33302 -77.9168 -39.8624 86.9627 -39.8628 -289.421 GPRESSURE: 9392000 145.626 -63.0158 53.8701 1.04801 -48.7481 -38.4332 -34.0512 7.92074 -219.699 PRESSAVG: 9392000 45.9496 10.3289 -5.80737 10.3289 -11.9085 32.0812 -5.80736 32.0813 -11.8637 GPRESSAVG: 9392000 45.7569 9.83399 -5.75965 10.3741 -11.9312 32.0202 -5.40606 32.2704 -11.7217 TIMING: 9392000 CPU: 24671.5, 0.0025722/step Wall: 24671.5, 0.0025722/step, 0.434415 hours remaining, 211.507812 MB of memory in use. ENERGY: 9392000 659.5416 1880.2828 1838.0397 108.3819 -213449.7184 18335.6846 0.0000 0.0000 34165.1098 -156462.6779 295.7700 -190627.7878 -156362.0098 297.4697 -68.8045 -40.9405 562482.1850 7.3925 7.3680 LDB: ============= START OF LOAD BALANCING ============== 24675.6 LDB: ============== END OF LOAD BALANCING =============== 24675.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24675.6 LDB: ============= START OF LOAD BALANCING ============== 24675.8 LDB: Largest compute 5796 load 0.024072 is 20.1% of average load 0.119840 LDB: Average compute 0.001358 is 1.1% of average load 0.119840 LDB: TIME 24675.8 LOAD: AVG 0.11984 MAX 0.164561 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 24675.8 LOAD: AVG 0.11984 MAX 0.164561 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 24675.8 LOAD: AVG 0.11984 MAX 0.164561 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: ============== END OF LOAD BALANCING =============== 24675.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24675.8 PRESSURE: 9393000 -378.604 176.585 -94.796 176.585 -276.26 132.446 -94.7968 132.445 174.832 GPRESSURE: 9393000 -306.286 100.906 -66.4707 221.997 -221.966 261.604 -103.929 29.5312 145.043 PRESSAVG: 9393000 47.7807 6.06289 -4.58789 6.06288 19.8842 10.7662 -4.58791 10.7663 -69.6537 GPRESSAVG: 9393000 47.9092 6.17945 -4.26654 5.81773 19.8004 10.9236 -4.78829 10.6406 -69.7561 TIMING: 9393000 CPU: 24674.1, 0.00257435/step Wall: 24674.1, 0.00257435/step, 0.434065 hours remaining, 211.312500 MB of memory in use. ENERGY: 9393000 636.2270 1876.5426 1840.5400 109.7956 -213207.8751 18081.0252 0.0000 0.0000 34533.1003 -156130.6444 298.9557 -190663.7447 -156042.7295 297.9910 -160.0110 -127.7363 562122.6200 -0.6629 -0.6822 PRESSURE: 9394000 -131.642 17.1457 49.8597 17.1459 -61.6634 -19.9704 49.8609 -19.9709 26.119 GPRESSURE: 9394000 -105.789 -26.8436 81.5433 78.1587 6.78663 44.5063 29.4156 -80.5958 28.1977 PRESSAVG: 9394000 20.5916 -15.9936 7.38266 -15.9935 -13.5763 11.7731 7.38268 11.7732 -4.83446 GPRESSAVG: 9394000 20.3614 -15.7381 7.10931 -16.1379 -13.6103 11.6081 7.18814 11.7391 -4.57206 TIMING: 9394000 CPU: 24676.7, 0.0025529/step Wall: 24676.7, 0.0025529/step, 0.429739 hours remaining, 211.312500 MB of memory in use. ENERGY: 9394000 675.3490 1901.5225 1837.0402 108.7834 -213173.1556 18197.3107 0.0000 0.0000 34666.9444 -155786.2054 300.1144 -190453.1498 -155693.8929 298.8553 -55.7288 -23.6015 561649.2621 0.7269 0.7263 PRESSURE: 9395000 -17.3528 22.3122 164.049 22.313 -29.3703 -69.3171 164.048 -69.3164 -113.776 GPRESSURE: 9395000 85.3918 -38.4299 142.611 40.7671 -76.7904 -78.6457 207.221 -89.8095 -69.8076 PRESSAVG: 9395000 -29.3226 -3.60557 -42.7459 -3.60555 47.2677 -0.198662 -42.7459 -0.198627 -5.72191 GPRESSAVG: 9395000 -29.2634 -3.59777 -42.9857 -3.30167 47.5886 -0.0276077 -42.8556 -0.231065 -5.82827 TIMING: 9395000 CPU: 24679.2, 0.00255617/step Wall: 24679.2, 0.00255617/step, 0.429579 hours remaining, 211.312500 MB of memory in use. ENERGY: 9395000 627.7258 1863.2321 1832.5919 100.4981 -213270.1244 18213.2210 0.0000 0.0000 34596.5832 -156036.2724 299.5053 -190632.8556 -155943.9546 299.4238 -53.4996 -20.4020 560337.3682 4.0744 4.1656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9395000 WRITING COORDINATES TO RESTART FILE AT STEP 9395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9396000 -330.839 121.628 -81.419 121.627 22.79 -94.1876 -81.4191 -94.1876 -92.3388 GPRESSURE: 9396000 -286.547 235.859 -136.144 36.8409 43.8376 -62.0205 -108.973 -116.955 -61.3218 PRESSAVG: 9396000 4.47272 -14.7206 -33.7358 -14.7206 31.1171 13.3738 -33.7358 13.3738 -18.5792 GPRESSAVG: 9396000 4.71534 -14.4565 -33.8141 -14.7723 31.2509 13.291 -33.4388 13.0505 -18.7058 TIMING: 9396000 CPU: 24681.8, 0.00257286/step Wall: 24681.8, 0.00257286/step, 0.431668 hours remaining, 211.312500 MB of memory in use. ENERGY: 9396000 648.1915 1865.9659 1850.4940 110.2555 -212541.7719 17840.6704 0.0000 0.0000 34494.2219 -155731.9728 298.6191 -190226.1948 -155627.2559 299.5912 -133.4627 -101.3438 562628.5431 5.6702 5.7535 LDB: ============= START OF LOAD BALANCING ============== 24685.8 LDB: ============== END OF LOAD BALANCING =============== 24685.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24685.8 LDB: ============= START OF LOAD BALANCING ============== 24686.1 LDB: Largest compute 5796 load 0.022966 is 19.2% of average load 0.119836 LDB: Average compute 0.001358 is 1.1% of average load 0.119836 LDB: TIME 24686.1 LOAD: AVG 0.119836 MAX 0.167145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 24686.1 LOAD: AVG 0.119836 MAX 0.167145 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: TIME 24686.1 LOAD: AVG 0.119836 MAX 0.167145 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24686.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24686.1 PRESSURE: 9397000 -137.084 134.989 -129.658 134.988 -486.479 -106.543 -129.657 -106.543 -79.6615 GPRESSURE: 9397000 -81.7515 189.254 -142.123 144.927 -463.781 -107.19 -9.62565 21.5406 -46.7628 PRESSAVG: 9397000 9.63724 -29.9929 -16.6225 -29.9929 -26.7626 1.63147 -16.6224 1.63151 8.39675 GPRESSAVG: 9397000 9.45169 -30.3491 -16.6292 -30.1817 -26.9909 1.3615 -16.2694 2.34222 8.60687 TIMING: 9397000 CPU: 24684.4, 0.00257495/step Wall: 24684.4, 0.00257495/step, 0.431304 hours remaining, 210.507812 MB of memory in use. ENERGY: 9397000 650.3470 1882.5215 1822.9901 109.4047 -212393.1795 17684.9215 0.0000 0.0000 34291.5871 -155951.4077 296.8649 -190242.9948 -155854.6471 298.8534 -234.4083 -197.4318 561164.2060 -2.9095 -2.9774 PRESSURE: 9398000 395.562 -97.5459 -2.13363 -97.548 116.258 13.5691 -2.13281 13.5692 18.3624 GPRESSURE: 9398000 380.243 -9.06201 39.1623 -96.1158 174.138 84.0383 -9.00261 -41.8401 63.1295 PRESSAVG: 9398000 -43.1853 12.8959 -1.22682 12.8959 32.2484 -1.35819 -1.22683 -1.3582 10.0157 GPRESSAVG: 9398000 -43.1549 13.453 -1.15007 13.006 32.3324 -1.21627 -1.42163 -1.6695 9.89632 TIMING: 9398000 CPU: 24686.9, 0.00255832/step Wall: 24686.9, 0.00255832/step, 0.427808 hours remaining, 210.507812 MB of memory in use. ENERGY: 9398000 606.7371 1906.1934 1831.0276 100.5344 -213338.5643 18439.7444 0.0000 0.0000 34768.1250 -155686.2025 300.9903 -190454.3275 -155579.2792 298.9352 176.7274 205.8370 560431.1328 -0.3071 -0.3087 PRESSURE: 9399000 -116.384 -170.496 38.7594 -170.495 20.4963 -25.6999 38.7601 -25.7004 -13.6494 GPRESSURE: 9399000 -33.5792 -184.387 106.152 -218.87 83.7623 12.77 -78.9581 32.8585 -56.1363 PRESSAVG: 9399000 43.5668 12.7707 1.47017 12.7707 -15.6943 -14.1404 1.4702 -14.1404 -23.0905 GPRESSAVG: 9399000 43.655 12.2701 1.73342 12.7941 -15.5759 -13.5353 1.13601 -14.2736 -23.2965 TIMING: 9399000 CPU: 24689.5, 0.00256036/step Wall: 24689.5, 0.00256036/step, 0.427437 hours remaining, 210.507812 MB of memory in use. ENERGY: 9399000 658.3332 1912.9826 1840.0182 100.6055 -212843.6897 18010.7679 0.0000 0.0000 34596.7924 -155724.1900 299.5071 -190320.9824 -155630.6927 299.4155 -36.5123 -1.9844 561160.4325 1.5940 1.5942 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9400000 WRITING COORDINATES TO RESTART FILE AT STEP 9400000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9400000 59.8617 -227.164 33.821 -227.165 -14.8148 126.022 33.8213 126.023 -307.546 GPRESSURE: 9400000 50.2704 -265.417 59.9796 -148.323 10.4364 124.164 44.9035 103.083 -233.042 PRESSAVG: 9400000 -30.7611 -34.8938 -7.08822 -34.8939 24.7117 -14.4629 -7.08825 -14.4629 13.2438 GPRESSAVG: 9400000 -31.0766 -34.8817 -7.4976 -34.7435 24.9482 -14.9769 -6.59577 -14.922 13.4251 TIMING: 9400000 CPU: 24692.1, 0.00265297/step Wall: 24692.1, 0.00265297/step, 0.442162 hours remaining, 210.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9400000 612.7180 1914.1220 1848.7504 110.0573 -212755.6322 18003.7144 0.0000 0.0000 34612.1902 -155654.0799 299.6404 -190266.2701 -155556.8978 299.4805 -87.4998 -57.4451 563310.0005 2.3981 2.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400000 WRITING VELOCITIES TO RESTART FILE AT STEP 9400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24696.4 LDB: ============== END OF LOAD BALANCING =============== 24696.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24696.4 LDB: ============= START OF LOAD BALANCING ============== 24696.6 LDB: Largest compute 5796 load 0.021944 is 18.3% of average load 0.119847 LDB: Average compute 0.001356 is 1.1% of average load 0.119847 LDB: TIME 24696.6 LOAD: AVG 0.119847 MAX 0.172001 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.484 MB LDB: TIME 24696.6 LOAD: AVG 0.119847 MAX 0.172001 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: TIME 24696.6 LOAD: AVG 0.119847 MAX 0.172001 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24696.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24696.6 PRESSURE: 9401000 -223.662 -15.88 -30.8206 -15.8802 -135.259 -131.779 -30.8205 -131.775 -206.984 GPRESSURE: 9401000 -226.194 -44.9145 -39.5109 -39.2536 -123.428 -93.154 -28.7579 -224.491 -106.555 PRESSAVG: 9401000 -15.5904 -7.96817 -11.7144 -7.96815 15.8574 24.0649 -11.7144 24.0648 7.76037 GPRESSAVG: 9401000 -15.4623 -7.6897 -11.491 -7.98935 15.9265 24.004 -11.8672 23.8016 7.58713 TIMING: 9401000 CPU: 24694.9, 0.00279956/step Wall: 24694.9, 0.00279956/step, 0.465815 hours remaining, 211.539062 MB of memory in use. ENERGY: 9401000 631.6501 1852.7659 1820.1020 106.8404 -212688.1909 17996.5511 0.0000 0.0000 34491.7101 -155788.5713 298.5974 -190280.2815 -155692.3330 299.6317 -188.6348 -152.0592 563484.6585 2.6758 2.6838 PRESSURE: 9402000 303.157 -19.9689 -118.643 -19.9694 -61.7439 -34.7206 -118.642 -34.7206 -8.92029 GPRESSURE: 9402000 310.246 -38.4423 -45.1913 97.1309 5.22087 -5.21167 -199.601 -62.0126 23.1193 PRESSAVG: 9402000 -2.7697 1.66499 25.1883 1.66498 16.8176 4.53289 25.1884 4.5329 -7.19226 GPRESSAVG: 9402000 -3.01699 1.37632 25.6568 1.84906 16.9054 4.57242 25.1896 4.57894 -6.97444 TIMING: 9402000 CPU: 24697.5, 0.00257417/step Wall: 24697.5, 0.00257417/step, 0.427597 hours remaining, 211.539062 MB of memory in use. ENERGY: 9402000 637.8763 1868.2563 1822.8584 102.0473 -213112.0581 18323.9406 0.0000 0.0000 34433.7091 -155923.3701 298.0953 -190357.0793 -155832.0698 298.3270 77.4977 112.8619 562702.4342 2.2852 2.3046 PRESSURE: 9403000 207.428 51.9975 17.7492 51.9955 -16.946 126.175 17.7501 126.175 45.5865 GPRESSURE: 9403000 328.394 70.6404 82.4778 -81.3094 -6.97201 73.5749 -3.56566 128.035 17.2492 PRESSAVG: 9403000 -11.5268 -14.3825 -6.47196 -14.3825 -24.5432 -13.2426 -6.47199 -13.2426 12.745 GPRESSAVG: 9403000 -11.2331 -14.2653 -6.41867 -15.1095 -25.1642 -13.9225 -6.42741 -12.6782 12.583 TIMING: 9403000 CPU: 24700.1, 0.00256481/step Wall: 24700.1, 0.00256481/step, 0.425331 hours remaining, 211.539062 MB of memory in use. ENERGY: 9403000 649.8655 1827.7384 1839.5410 110.2860 -213174.9267 18256.8500 0.0000 0.0000 34526.3838 -155964.2619 298.8976 -190490.6458 -155858.4191 298.7792 78.6895 112.8905 561621.5388 -7.7750 -7.9381 PRESSURE: 9404000 38.4659 -23.6519 -76.2689 -23.6521 20.9923 -112.513 -76.269 -112.513 150.276 GPRESSURE: 9404000 42.4478 23.6789 -172.542 -25.0616 103.972 -20.8269 3.95408 -94.6498 161.315 PRESSAVG: 9404000 -16.977 -3.09686 6.17359 -3.09685 11.4921 -30.598 6.17361 -30.5981 19.3966 GPRESSAVG: 9404000 -17.4473 -3.18076 5.74191 -2.64682 11.9788 -30.3159 6.10215 -30.4217 19.4707 TIMING: 9404000 CPU: 24702.6, 0.00256029/step Wall: 24702.6, 0.00256029/step, 0.423869 hours remaining, 211.539062 MB of memory in use. ENERGY: 9404000 623.2130 1908.6905 1842.6582 125.0596 -213164.9353 18260.1163 0.0000 0.0000 34509.4535 -155895.7443 298.7510 -190405.1978 -155801.8757 298.8099 69.9115 102.5783 560997.8147 4.6372 4.6674 LDB: ============= START OF LOAD BALANCING ============== 24706.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24706.7 LDB: =============== DONE WITH MIGRATION ================ 24706.7 LDB: ============= START OF LOAD BALANCING ============== 24706.9 LDB: Largest compute 5796 load 0.022682 is 18.9% of average load 0.119875 LDB: Average compute 0.001361 is 1.1% of average load 0.119875 LDB: TIME 24706.9 LOAD: AVG 0.119875 MAX 0.167937 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.543 MB LDB: TIME 24706.9 LOAD: AVG 0.119875 MAX 0.167937 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.621 MB LDB: TIME 24706.9 LOAD: AVG 0.119875 MAX 0.167937 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24706.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24706.9 PRESSURE: 9405000 188.396 -138.854 51.852 -138.855 -112.398 -62.2509 51.8525 -62.2513 73.0045 GPRESSURE: 9405000 237.09 -99.2594 133.132 -106.034 -98.5113 -72.1027 -84.0466 -145.381 109.204 PRESSAVG: 9405000 4.85967 11.799 2.07893 11.799 -2.17012 -15.7804 2.07893 -15.7804 -20.4182 GPRESSAVG: 9405000 5.07793 11.9829 2.55259 12.0575 -2.53192 -15.672 1.71012 -15.9507 -20.2684 TIMING: 9405000 CPU: 24705.2, 0.00257259/step Wall: 24705.2, 0.00257259/step, 0.425192 hours remaining, 210.578125 MB of memory in use. ENERGY: 9405000 629.2882 1934.2580 1830.0893 105.0876 -213020.9552 18252.7943 0.0000 0.0000 34377.0258 -155892.4120 297.6046 -190269.4378 -155800.1102 298.1401 49.6676 82.5942 562066.0307 -5.9096 -5.9075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9405000 WRITING COORDINATES TO RESTART FILE AT STEP 9405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9406000 86.6391 125.307 -137.117 125.306 -98.482 -44.2769 -137.118 -44.2767 -50.0752 GPRESSURE: 9406000 168.214 47.7038 -130.687 144.246 -109.742 -12.6878 -132.652 -83.6029 -22.0083 PRESSAVG: 9406000 -4.70106 10.9796 18.4451 10.9796 12.8175 -5.24088 18.4451 -5.24095 -0.238152 GPRESSAVG: 9406000 -5.05136 10.8965 17.9939 10.8704 12.7913 -4.91677 18.677 -5.22591 0.0391856 TIMING: 9406000 CPU: 24707.8, 0.00258639/step Wall: 24707.8, 0.00258639/step, 0.426754 hours remaining, 210.578125 MB of memory in use. ENERGY: 9406000 648.7686 1814.3039 1835.5578 94.9882 -212352.3348 17896.5475 0.0000 0.0000 34855.3774 -155206.7914 301.7457 -190062.1688 -155112.3405 300.0289 -20.6394 12.1546 560485.3801 2.6261 2.5931 PRESSURE: 9407000 -44.5362 128.015 52.4499 128.014 -78.1785 -102.477 52.4497 -102.478 213.577 GPRESSURE: 9407000 -50.0703 122.824 101.731 128.973 -14.3911 -108.051 12.4782 -216.971 243.564 PRESSAVG: 9407000 3.57476 11.8482 20.0662 11.8481 36.019 -25.0016 20.0661 -25.0016 -20.9904 GPRESSAVG: 9407000 3.65843 12.0726 20.5093 11.7166 36.0299 -25.1307 20.0715 -25.4108 -21.1481 TIMING: 9407000 CPU: 24710.4, 0.00256577/step Wall: 24710.4, 0.00256577/step, 0.422639 hours remaining, 210.578125 MB of memory in use. ENERGY: 9407000 615.5202 1858.9237 1837.1398 105.3651 -212386.1931 18043.5320 0.0000 0.0000 34787.7499 -155137.9624 301.1602 -189925.7123 -155049.7429 300.7598 30.2873 59.7007 562973.1859 6.2011 6.1801 PRESSURE: 9408000 -51.8982 13.0496 -80.3362 13.0497 -184.77 -70.783 -80.3367 -70.783 -307.703 GPRESSURE: 9408000 6.10567 123.412 -73.7646 -8.03341 -158.227 -65.0339 -79.5977 -46.0155 -276.937 PRESSAVG: 9408000 -22.8134 13.1094 10.6998 13.1094 -1.97915 -34.049 10.6998 -34.049 19.5633 GPRESSAVG: 9408000 -22.8352 12.7879 10.5867 13.7634 -1.78056 -34.3649 11.0314 -33.5065 19.628 TIMING: 9408000 CPU: 24712.9, 0.00256069/step Wall: 24712.9, 0.00256069/step, 0.421092 hours remaining, 210.578125 MB of memory in use. ENERGY: 9408000 645.0462 1890.8780 1822.2087 106.1462 -212437.9187 17986.2434 0.0000 0.0000 34835.8574 -155151.5388 301.5767 -189987.3962 -155053.5081 300.4663 -181.4572 -143.0194 564008.0036 -1.7431 -1.6626 LDB: ============= START OF LOAD BALANCING ============== 24716.9 LDB: ============== END OF LOAD BALANCING =============== 24716.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24716.9 LDB: ============= START OF LOAD BALANCING ============== 24717.2 LDB: Largest compute 5796 load 0.020948 is 17.5% of average load 0.119779 LDB: Average compute 0.001359 is 1.1% of average load 0.119779 LDB: TIME 24717.2 LOAD: AVG 0.119779 MAX 0.169437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 24717.2 LOAD: AVG 0.119779 MAX 0.169437 PROXIES: TOTAL 1093 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 24717.2 LOAD: AVG 0.119779 MAX 0.169437 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: ============== END OF LOAD BALANCING =============== 24717.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24717.2 PRESSURE: 9409000 66.1664 106.664 -240.224 106.664 -210.38 125.787 -240.222 125.789 59.0882 GPRESSURE: 9409000 75.7376 113.935 -277.598 83.6586 -141.508 35.0484 -227.134 143.218 72.9266 PRESSAVG: 9409000 -5.26131 -17.4215 -8.04803 -17.4215 25.2513 2.43117 -8.04804 2.4311 1.04691 GPRESSAVG: 9409000 -5.63409 -17.3596 -8.53031 -17.8821 25.4647 2.5197 -8.11717 2.07245 1.11823 TIMING: 9409000 CPU: 24715.5, 0.00257537/step Wall: 24715.5, 0.00257537/step, 0.422789 hours remaining, 210.578125 MB of memory in use. ENERGY: 9409000 656.9729 1857.2112 1832.5072 88.3567 -212804.1608 18247.9208 0.0000 0.0000 34669.6367 -155451.5554 300.1377 -190121.1920 -155358.7381 300.3542 -28.3751 2.3855 563200.5616 7.0123 6.9830 PRESSURE: 9410000 183.051 45.9351 -35.1206 45.9345 0.65328 21.1212 -35.1209 21.1225 -240.211 GPRESSURE: 9410000 181.054 9.05763 62.8669 12.8532 56.3115 20.1306 -102.453 55.0116 -185.187 PRESSAVG: 9410000 18.1044 28.9578 20.145 28.9578 -10.8843 -12.3963 20.145 -12.3963 -15.8711 GPRESSAVG: 9410000 18.1699 28.8333 20.2818 28.8393 -10.753 -11.8316 20.0546 -12.7769 -16.0834 TIMING: 9410000 CPU: 24718.1, 0.00255853/step Wall: 24718.1, 0.00255853/step, 0.419315 hours remaining, 210.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9410000 634.1564 1877.3002 1818.0205 120.1701 -212692.6385 18201.4781 0.0000 0.0000 34582.7343 -155458.7790 299.3854 -190041.5133 -155359.7898 300.2157 -18.8356 17.3928 562753.0047 -2.8837 -2.8888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9410000 WRITING COORDINATES TO RESTART FILE AT STEP 9410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9411000 -158.756 138.405 104.894 138.406 -72.4966 -80.1445 104.895 -80.1439 -32.3794 GPRESSURE: 9411000 -102.224 108.439 117.408 106.335 -50.4906 -121.48 76.4336 -21.8375 -7.71962 PRESSAVG: 9411000 13.5588 -12.2921 20.4423 -12.2921 11.7449 36.4634 20.4423 36.4634 -13.5971 GPRESSAVG: 9411000 13.3523 -12.5308 20.7753 -12.4626 11.6316 35.6722 20.0128 36.8166 -13.2356 TIMING: 9411000 CPU: 24720.6, 0.00256731/step Wall: 24720.6, 0.00256731/step, 0.420041 hours remaining, 210.781250 MB of memory in use. ENERGY: 9411000 629.4890 1903.4400 1838.5496 114.5883 -212781.1979 18023.2256 0.0000 0.0000 34451.4347 -155820.4707 298.2487 -190271.9053 -155720.5423 299.3065 -87.8773 -53.4780 562371.9105 3.9022 3.9161 PRESSURE: 9412000 70.0763 -167.593 -122.942 -167.592 -90.6541 -79.9774 -122.942 -79.9771 -175.755 GPRESSURE: 9412000 105.014 -188.931 -171.004 -133.098 -95.6213 -109.999 -164.389 -112.766 -111.052 PRESSAVG: 9412000 18.5126 0.513368 37.6947 0.513359 -18.4098 27.1948 37.6947 27.1948 -0.306888 GPRESSAVG: 9412000 18.3761 0.640119 37.7982 0.233643 -18.137 27.8221 37.529 26.9749 -0.434824 TIMING: 9412000 CPU: 24723.2, 0.00255748/step Wall: 24723.2, 0.00255748/step, 0.417721 hours remaining, 210.781250 MB of memory in use. ENERGY: 9412000 657.7703 1870.3753 1852.1299 102.6100 -213010.8032 18033.9978 0.0000 0.0000 34540.4880 -155953.4319 299.0197 -190493.9199 -155857.7714 299.0945 -65.4441 -33.8865 561136.7451 -0.0680 -0.0653 LDB: ============= START OF LOAD BALANCING ============== 24727.2 LDB: ============== END OF LOAD BALANCING =============== 24727.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24727.2 LDB: ============= START OF LOAD BALANCING ============== 24727.5 LDB: Largest compute 5796 load 0.022676 is 18.9% of average load 0.119770 LDB: Average compute 0.001363 is 1.1% of average load 0.119770 LDB: TIME 24727.5 LOAD: AVG 0.11977 MAX 0.16508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 24727.5 LOAD: AVG 0.11977 MAX 0.16508 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 24727.5 LOAD: AVG 0.11977 MAX 0.16508 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24727.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24727.5 PRESSURE: 9413000 133.582 -11.4719 64.4737 -11.4731 0.794721 -64.5855 64.4744 -64.5836 -91.1048 GPRESSURE: 9413000 156.67 35.6103 30.7226 38.3267 4.52786 -93.9923 42.5846 -40.7231 -25.8352 PRESSAVG: 9413000 25.4228 -5.57388 -9.30356 -5.57392 24.9529 -11.8863 -9.30352 -11.8863 -36.7834 GPRESSAVG: 9413000 25.7054 -5.42836 -10.1157 -5.20845 24.8902 -11.8336 -9.28576 -12.2794 -36.8603 TIMING: 9413000 CPU: 24725.7, 0.00256887/step Wall: 24725.7, 0.00256887/step, 0.418869 hours remaining, 210.066406 MB of memory in use. ENERGY: 9413000 611.2719 1862.6791 1835.8192 114.4942 -213137.4330 18363.9443 0.0000 0.0000 34422.1002 -155927.1241 297.9948 -190349.2243 -155822.0456 298.8110 14.4238 45.1209 562905.7542 4.5307 4.5784 PRESSURE: 9414000 -197.804 -50.7321 -9.3704 -50.7314 -41.1272 -78.4607 -9.36903 -78.4607 -284.063 GPRESSURE: 9414000 -168.242 -45.4122 -42.2482 -100.899 -37.9059 -41.4785 26.8231 -130.563 -216.414 PRESSAVG: 9414000 -2.08387 -13.8883 -43.2045 -13.8883 20.4199 4.41251 -43.2045 4.4125 -7.2049 GPRESSAVG: 9414000 -1.92794 -13.9671 -42.8562 -13.8995 20.369 4.52818 -43.5061 4.37484 -6.99124 TIMING: 9414000 CPU: 24728.3, 0.00256075/step Wall: 24728.3, 0.00256075/step, 0.416833 hours remaining, 210.066406 MB of memory in use. ENERGY: 9414000 642.3705 1860.0402 1848.3035 117.0959 -212611.1280 17830.1413 0.0000 0.0000 34545.1221 -155768.0545 299.0598 -190313.1766 -155683.1276 299.2468 -174.3315 -140.8538 562242.5415 3.7104 3.8166 PRESSURE: 9415000 36.9497 96.9468 125.838 96.9481 -51.5144 10.4637 125.837 10.4621 -49.4976 GPRESSURE: 9415000 69.0758 4.86725 157.282 165.086 -47.9454 -42.4514 43.0849 29.3172 8.71906 PRESSAVG: 9415000 -26.0233 13.4022 -8.02172 13.4022 9.86596 5.50053 -8.02172 5.50053 -7.54673 GPRESSAVG: 9415000 -26.1899 12.9228 -7.95636 13.6581 9.84663 5.21704 -7.7622 5.5663 -7.30983 TIMING: 9415000 CPU: 24730.9, 0.00256758/step Wall: 24730.9, 0.00256758/step, 0.417232 hours remaining, 210.066406 MB of memory in use. ENERGY: 9415000 657.5147 1883.5837 1858.5917 111.3795 -212776.2277 18156.8508 0.0000 0.0000 34443.2805 -155665.0270 298.1781 -190108.3075 -155571.8846 298.9267 -21.3541 9.9498 562478.7977 -7.9014 -7.8844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9415000 WRITING COORDINATES TO RESTART FILE AT STEP 9415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9416000 -155.528 -16.1789 -84.7806 -16.1793 321.971 25.2232 -84.78 25.2219 223.765 GPRESSURE: 9416000 -96.8145 -123.622 -36.9319 50.0925 330.925 2.7474 -101.345 26.0652 250.571 PRESSAVG: 9416000 -5.00741 -1.057 -1.70388 -1.05701 31.1753 2.28032 -1.70389 2.28031 -23.3847 GPRESSAVG: 9416000 -4.70733 -0.570088 -1.6439 -1.22127 31.1588 2.70195 -1.84789 2.52445 -23.61 TIMING: 9416000 CPU: 24733.5, 0.00263708/step Wall: 24733.5, 0.00263708/step, 0.427793 hours remaining, 210.066406 MB of memory in use. ENERGY: 9416000 621.5825 1954.2409 1828.7343 101.6034 -213256.4196 18505.0182 0.0000 0.0000 34662.2360 -155583.0044 300.0736 -190245.2403 -155492.1492 299.4600 130.0695 161.5606 562883.4489 0.9278 0.9472 LDB: ============= START OF LOAD BALANCING ============== 24737.5 LDB: ============== END OF LOAD BALANCING =============== 24737.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24737.5 LDB: ============= START OF LOAD BALANCING ============== 24737.8 LDB: Largest compute 5830 load 0.021942 is 18.3% of average load 0.119796 LDB: Average compute 0.001366 is 1.1% of average load 0.119796 LDB: TIME 24737.8 LOAD: AVG 0.119796 MAX 0.168428 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 24737.8 LOAD: AVG 0.119796 MAX 0.168428 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 24737.8 LOAD: AVG 0.119796 MAX 0.168428 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24737.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24737.8 PRESSURE: 9417000 261.861 171.53 -78.5921 171.53 364.277 -101.983 -78.5926 -101.981 85.5231 GPRESSURE: 9417000 272.557 109.563 -131.298 215.179 429.334 -11.5688 -36.4616 -90.4261 109.868 PRESSAVG: 9417000 4.30113 28.3496 7.19931 28.3496 -6.61489 -4.37497 7.19933 -4.37497 8.95451 GPRESSAVG: 9417000 4.50147 28.0834 6.92415 28.3074 -6.79019 -4.8583 7.59833 -4.11456 9.01979 TIMING: 9417000 CPU: 24736.1, 0.00258074/step Wall: 24736.1, 0.00258074/step, 0.417937 hours remaining, 210.378906 MB of memory in use. ENERGY: 9417000 643.2253 1908.2309 1814.5206 104.4685 -213021.4762 18422.7896 0.0000 0.0000 34657.4272 -155470.8142 300.0320 -190128.2413 -155383.4051 299.5367 237.2204 270.5865 560376.9815 2.2136 2.2437 PRESSURE: 9418000 21.1769 -49.7573 172.417 -49.7574 -5.61386 -74.1522 172.417 -74.1505 18.7087 GPRESSURE: 9418000 60.9156 -61.2783 138.765 -37.5747 4.29151 -70.6316 259.877 -83.4277 66.9301 PRESSAVG: 9418000 11.3417 -8.2642 -34.444 -8.26419 -3.82757 33.4092 -34.4439 33.4092 0.342314 GPRESSAVG: 9418000 11.4862 -8.02646 -34.274 -8.58526 -3.8703 33.4843 -34.6463 33.249 0.393754 TIMING: 9418000 CPU: 24738.7, 0.00256065/step Wall: 24738.7, 0.00256065/step, 0.413971 hours remaining, 210.378906 MB of memory in use. ENERGY: 9418000 589.5539 1888.7923 1837.0110 118.8948 -212716.2019 18254.1811 0.0000 0.0000 34768.1407 -155259.6281 300.9905 -190027.7689 -155163.2757 300.0491 11.4239 44.0457 564062.0800 2.6188 2.6699 PRESSURE: 9419000 -104.905 -28.48 -94.9909 -28.4802 -95.8982 15.803 -94.9899 15.8032 -47.2749 GPRESSURE: 9419000 -17.0655 -81.7287 -116.497 26.0542 -137.124 -81.3506 -63.6142 152.653 -8.84929 PRESSAVG: 9419000 -0.653412 -4.37529 -27.3342 -4.37533 18.6127 41.6914 -27.3342 41.6914 -0.955781 GPRESSAVG: 9419000 -0.991121 -4.35358 -27.0329 -4.4622 18.6811 41.4246 -27.907 41.3696 -1.01701 TIMING: 9419000 CPU: 24741.2, 0.00255581/step Wall: 24741.2, 0.00255581/step, 0.412479 hours remaining, 210.378906 MB of memory in use. ENERGY: 9419000 662.6250 1877.1392 1839.9954 118.5585 -212363.3987 18007.1724 0.0000 0.0000 34527.2114 -155330.6968 298.9047 -189857.9083 -155239.6045 300.3564 -82.6926 -54.3463 562689.5433 5.6678 5.5577 PRESSURE: 9420000 -127.86 115.436 100.71 115.436 128.201 -71.0338 100.71 -71.0328 -160.185 GPRESSURE: 9420000 -25.0258 42.2092 73.2831 129.652 76.4504 -52.3353 114.557 -73.5929 -103.88 PRESSAVG: 9420000 -15.1815 -1.93237 -3.12383 -1.93236 23.3193 27.7001 -3.1238 27.7001 -6.11276 GPRESSAVG: 9420000 -15.0114 -2.53609 -3.62674 -1.46918 23.2634 27.7008 -2.77805 28.0321 -6.0873 TIMING: 9420000 CPU: 24743.8, 0.00256/step Wall: 24743.8, 0.00256/step, 0.412444 hours remaining, 210.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9420000 616.4585 1875.3293 1815.5068 100.9433 -212664.0845 18050.3383 0.0000 0.0000 34516.6690 -155688.8394 298.8135 -190205.5084 -155601.9704 299.2996 -53.2817 -17.4851 563946.1136 0.6750 0.7216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9420000 WRITING COORDINATES TO RESTART FILE AT STEP 9420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24747.8 LDB: ============== END OF LOAD BALANCING =============== 24747.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24747.8 LDB: ============= START OF LOAD BALANCING ============== 24748.1 LDB: Largest compute 5830 load 0.022761 is 19.0% of average load 0.119791 LDB: Average compute 0.001365 is 1.1% of average load 0.119791 LDB: TIME 24748.1 LOAD: AVG 0.119791 MAX 0.16723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.062 MB LDB: TIME 24748.1 LOAD: AVG 0.119791 MAX 0.16723 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: TIME 24748.1 LOAD: AVG 0.119791 MAX 0.16723 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24748.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24748.1 PRESSURE: 9421000 -2.55812 -154.563 -56.8943 -154.563 87.93 -180.015 -56.8945 -180.013 41.3724 GPRESSURE: 9421000 -8.91414 -190.473 15.7481 -190.747 198.881 -156.002 -30.7793 -107.069 45.475 PRESSAVG: 9421000 -36.0513 -0.437136 38.1801 -0.437162 -4.44442 -20.9485 38.1801 -20.9485 22.2053 GPRESSAVG: 9421000 -35.968 -0.292749 38.3262 -0.868355 -4.34547 -20.8056 38.2322 -21.2296 22.1924 TIMING: 9421000 CPU: 24746.4, 0.00258894/step Wall: 24746.4, 0.00258894/step, 0.416389 hours remaining, 209.527344 MB of memory in use. ENERGY: 9421000 640.8010 1873.0358 1826.5460 110.6711 -212912.0214 18202.5037 0.0000 0.0000 34758.8491 -155499.6148 300.9100 -190258.4639 -155409.1324 299.3685 42.2481 78.4808 562513.9540 -6.0968 -6.0403 PRESSURE: 9422000 1.24637 -224.366 -156.476 -224.367 -186.404 45.3282 -156.475 45.3279 -163.932 GPRESSURE: 9422000 89.1126 -276.5 -229.775 -187.956 -195.008 114.807 -164.153 106.93 -137.099 PRESSAVG: 9422000 -35.67 -25.1674 -3.83877 -25.1674 12.8448 -6.53638 -3.83879 -6.53634 20.4454 GPRESSAVG: 9422000 -35.3766 -24.8541 -3.60921 -24.9361 12.8619 -6.47637 -3.87119 -6.3443 20.4062 TIMING: 9422000 CPU: 24748.9, 0.00255612/step Wall: 24748.9, 0.00255612/step, 0.4104 hours remaining, 209.562500 MB of memory in use. ENERGY: 9422000 638.0483 1886.6865 1824.8153 108.9323 -213081.7308 18158.6491 0.0000 0.0000 34594.2737 -155870.3255 299.4853 -190464.5992 -155776.4263 299.2101 -116.3634 -80.9981 563321.4011 -0.7933 -0.7028 PRESSURE: 9423000 -8.37023 81.2172 -183.447 81.2158 -71.1368 -3.67069 -183.447 -3.67049 -41.449 GPRESSURE: 9423000 -32.4037 1.74394 -241.93 75.2792 -28.4208 31.042 -125.771 -123.02 44.6023 PRESSAVG: 9423000 -4.074 20.5712 -17.5119 20.5712 -2.65318 13.1333 -17.5119 13.1334 19.4964 GPRESSAVG: 9423000 -4.33518 20.2125 -17.8829 20.6125 -2.37613 12.5314 -17.5247 13.6967 19.1954 TIMING: 9423000 CPU: 24751.5, 0.00255783/step Wall: 24751.5, 0.00255783/step, 0.409963 hours remaining, 209.562500 MB of memory in use. ENERGY: 9423000 616.4744 1878.1047 1856.0255 113.3566 -212877.7926 18208.4407 0.0000 0.0000 34477.5723 -155727.8185 298.4750 -190205.3908 -155642.2010 298.5835 -40.3187 -5.4074 563874.3060 4.2564 4.1614 PRESSURE: 9424000 -202.93 -90.2705 41.5651 -90.2707 -287.65 124.373 41.5649 124.373 -69.2904 GPRESSURE: 9424000 -194.376 -211.735 38.3658 -36.3819 -221.172 168.359 -46.0876 52.3941 -44.4438 PRESSAVG: 9424000 24.3641 39.6421 -45.24 39.6421 -2.21486 -33.1813 -45.24 -33.1813 -21.9086 GPRESSAVG: 9424000 24.303 40.0828 -45.1307 39.4153 -2.17077 -32.5779 -45.5711 -33.7105 -21.8263 TIMING: 9424000 CPU: 24754, 0.00255605/step Wall: 24754, 0.00255605/step, 0.408968 hours remaining, 209.562500 MB of memory in use. ENERGY: 9424000 619.7825 1898.4444 1832.7595 113.5378 -212562.3646 17921.4522 0.0000 0.0000 34512.6498 -155663.7383 298.7787 -190176.3881 -155571.2899 299.1638 -186.6236 -153.3307 562521.1661 0.0802 0.1020 LDB: ============= START OF LOAD BALANCING ============== 24758 LDB: ============== END OF LOAD BALANCING =============== 24758 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24758.1 LDB: ============= START OF LOAD BALANCING ============== 24758.3 LDB: Largest compute 5830 load 0.022969 is 19.2% of average load 0.119782 LDB: Average compute 0.001359 is 1.1% of average load 0.119782 LDB: TIME 24758.3 LOAD: AVG 0.119782 MAX 0.166763 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.039 MB LDB: TIME 24758.3 LOAD: AVG 0.119782 MAX 0.166763 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 24758.3 LOAD: AVG 0.119782 MAX 0.166763 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24758.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24758.3 PRESSURE: 9425000 -135.96 -20.9459 81.481 -20.945 -155.629 -81.2994 81.4805 -81.299 -95.7535 GPRESSURE: 9425000 -78.8762 -15.3351 71.9963 28.3719 -102.684 -107.647 96.9044 -36.2404 -105.295 PRESSAVG: 9425000 -27.8982 0.929872 -4.7655 0.929888 -1.41227 6.5448 -4.76546 6.54481 19.1752 GPRESSAVG: 9425000 -27.7827 0.576527 -4.75212 1.53632 -1.66565 6.24017 -5.14776 6.75634 19.2362 TIMING: 9425000 CPU: 24756.6, 0.00256846/step Wall: 24756.6, 0.00256846/step, 0.41024 hours remaining, 210.550781 MB of memory in use. ENERGY: 9425000 640.4989 1864.5585 1828.3390 101.8666 -213090.3934 18011.7472 0.0000 0.0000 34533.1548 -156110.2284 298.9562 -190643.3832 -156010.4515 298.8719 -129.1143 -95.6185 561961.3646 -3.3784 -3.4041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9425000 WRITING COORDINATES TO RESTART FILE AT STEP 9425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9426000 8.45935 -42.5044 -14.2695 -42.5041 -109.005 -99.0878 -14.2692 -99.089 21.4226 GPRESSURE: 9426000 17.9937 -81.5934 43.7805 -25.37 -16.3841 -84.9381 -52.4817 -79.4121 23.3842 PRESSAVG: 9426000 18.297 16.2999 -27.8357 16.2999 -2.46165 3.38737 -27.8357 3.38734 -3.94714 GPRESSAVG: 9426000 18.2624 16.4451 -27.594 15.8564 -2.41919 3.39708 -27.3779 3.6652 -4.08025 TIMING: 9426000 CPU: 24759.3, 0.0026695/step Wall: 24759.3, 0.0026695/step, 0.425637 hours remaining, 210.550781 MB of memory in use. ENERGY: 9426000 654.0903 1877.5313 1828.7854 107.0466 -213026.3544 18094.0666 0.0000 0.0000 34453.6596 -156011.1746 298.2680 -190464.8341 -155919.3921 298.2814 -26.3744 8.3313 561646.2570 3.9627 3.9210 PRESSURE: 9427000 35.805 73.9156 -166.644 73.9156 -206.329 242.077 -166.643 242.077 177.446 GPRESSURE: 9427000 22.1086 25.7305 7.25746 67.2931 -127.314 216.748 -169.566 274.522 218.289 PRESSAVG: 9427000 -6.10845 4.88676 7.62801 4.88678 12.7842 -1.69604 7.628 -1.69605 6.94576 GPRESSAVG: 9427000 -6.39736 4.91225 7.41012 5.00782 12.6023 -1.77992 7.5258 -1.88963 7.20072 TIMING: 9427000 CPU: 24761.8, 0.00255389/step Wall: 24761.8, 0.00255389/step, 0.406494 hours remaining, 210.808594 MB of memory in use. ENERGY: 9427000 625.1028 1869.6587 1838.5979 117.0510 -213327.1404 18283.7958 0.0000 0.0000 34541.3359 -156051.5983 299.0270 -190592.9343 -155956.2065 298.0348 2.3075 37.6947 561961.8308 4.5405 4.4686 PRESSURE: 9428000 27.8389 56.8193 -73.9888 56.8183 -225.637 198.166 -73.9882 198.166 -98.1616 GPRESSURE: 9428000 42.9338 42.6837 -95.0749 -10.2574 -149.55 76.426 34.9083 259.557 -96.4934 PRESSAVG: 9428000 25.0805 35.0951 -33.0798 35.0951 -24.5784 8.13178 -33.0798 8.1318 -16.4698 GPRESSAVG: 9428000 24.946 34.7829 -33.3526 34.9225 -24.6614 8.02767 -33.1157 8.18996 -16.5734 TIMING: 9428000 CPU: 24764.4, 0.00255526/step Wall: 24764.4, 0.00255526/step, 0.406002 hours remaining, 210.808594 MB of memory in use. ENERGY: 9428000 663.2559 1881.0419 1816.9063 110.6279 -212733.2769 18103.8049 0.0000 0.0000 34564.4217 -155593.2183 299.2269 -190157.6400 -155497.7799 298.6883 -98.6532 -67.7032 563292.5975 -5.3226 -5.4296 LDB: ============= START OF LOAD BALANCING ============== 24768.4 LDB: ============== END OF LOAD BALANCING =============== 24768.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24768.4 LDB: ============= START OF LOAD BALANCING ============== 24768.7 LDB: Largest compute 5830 load 0.022774 is 19.0% of average load 0.119755 LDB: Average compute 0.001369 is 1.1% of average load 0.119755 LDB: TIME 24768.7 LOAD: AVG 0.119755 MAX 0.168115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.391 MB LDB: TIME 24768.7 LOAD: AVG 0.119755 MAX 0.168115 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 24768.7 LOAD: AVG 0.119755 MAX 0.168115 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24768.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24768.7 PRESSURE: 9429000 -95.3553 -98.0067 98.5232 -98.007 36.0066 -39.6732 98.5222 -39.6725 227.662 GPRESSURE: 9429000 -49.1094 -88.6271 79.85 -124.844 90.4317 -33.6875 49.174 19.9574 231.61 PRESSAVG: 9429000 -6.55336 -4.17386 -22.7635 -4.17385 -9.65132 14.2922 -22.7636 14.2921 6.76796 GPRESSAVG: 9429000 -6.83394 -3.70851 -22.5191 -4.22546 -9.44507 14.1975 -23.1145 14.5399 6.83871 TIMING: 9429000 CPU: 24767, 0.0025771/step Wall: 24767, 0.0025771/step, 0.408756 hours remaining, 210.636719 MB of memory in use. ENERGY: 9429000 644.8392 1912.0226 1835.7886 109.8992 -212746.8568 18194.9009 0.0000 0.0000 34687.0817 -155362.3245 300.2887 -190049.4062 -155269.1122 299.6245 56.1043 90.9776 563205.6191 -3.1456 -3.1468 PRESSURE: 9430000 17.9575 -130.549 -27.4884 -130.548 17.7168 139.657 -27.4899 139.657 8.24396 GPRESSURE: 9430000 56.3396 -199.535 12.1006 -158.072 76.7893 140.062 -101.621 158.714 2.26908 PRESSAVG: 9430000 -36.4834 -7.46067 -14.1977 -7.46065 24.4356 -8.35297 -14.1977 -8.35303 16.6232 GPRESSAVG: 9430000 -36.3913 -7.5259 -14.6065 -7.79357 24.3988 -8.26718 -14.3363 -8.49966 16.6739 TIMING: 9430000 CPU: 24769.5, 0.00256142/step Wall: 24769.5, 0.00256142/step, 0.405558 hours remaining, 210.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9430000 655.8231 1907.1042 1793.7750 97.0686 -212779.2792 18254.3658 0.0000 0.0000 34467.0864 -155604.0559 298.3842 -190071.1423 -155512.1465 299.7253 14.6394 45.1327 563475.5730 1.5251 1.5605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9430000 WRITING COORDINATES TO RESTART FILE AT STEP 9430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9431000 -225.738 111.183 120.384 111.183 2.70577 9.47746 120.385 9.47804 -26.0484 GPRESSURE: 9431000 -152.895 127.187 126.402 149.21 63.9597 21.9965 154.168 61.4889 -44.8773 PRESSAVG: 9431000 -2.46887 -8.95204 7.29824 -8.95207 27.763 17.9916 7.29818 17.9915 -7.64132 GPRESSAVG: 9431000 -2.44389 -8.7743 7.46122 -8.88557 27.6573 18.2558 7.32513 17.6887 -7.57087 TIMING: 9431000 CPU: 24772.2, 0.00264923/step Wall: 24772.2, 0.00264923/step, 0.418726 hours remaining, 210.875000 MB of memory in use. ENERGY: 9431000 636.0165 1908.8172 1804.0595 103.1471 -212359.1347 17804.1475 0.0000 0.0000 34536.3176 -155566.6295 298.9836 -190102.9471 -155475.7615 299.6479 -83.0270 -44.6041 560744.9696 5.8843 5.8809 PRESSURE: 9432000 -116.498 -107.436 -178.905 -107.437 0.972813 -34.9792 -178.906 -34.9779 -182.954 GPRESSURE: 9432000 -81.0394 -48.3854 -163.67 -66.9638 -1.46071 -64.8989 -144.87 9.08013 -120.774 PRESSAVG: 9432000 -11.9368 -33.0608 -10.1824 -33.0608 -15.0191 -14.1195 -10.1824 -14.1195 37.6248 GPRESSAVG: 9432000 -11.8483 -32.7363 -10.2842 -32.8088 -15.1074 -14.0604 -10.1905 -13.7447 37.6755 TIMING: 9432000 CPU: 24774.7, 0.00255757/step Wall: 24774.7, 0.00255757/step, 0.403528 hours remaining, 210.875000 MB of memory in use. ENERGY: 9432000 624.6359 1909.6971 1823.0301 113.1013 -212703.8439 18061.0955 0.0000 0.0000 34673.6700 -155498.6141 300.1726 -190172.2840 -155404.4544 299.9270 -99.4931 -67.7581 562418.0533 3.5563 3.5733 LDB: ============= START OF LOAD BALANCING ============== 24778.7 LDB: ============== END OF LOAD BALANCING =============== 24778.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24778.7 LDB: ============= START OF LOAD BALANCING ============== 24779 LDB: Largest compute 5830 load 0.022875 is 19.1% of average load 0.119722 LDB: Average compute 0.001363 is 1.1% of average load 0.119722 LDB: TIME 24779 LOAD: AVG 0.119722 MAX 0.16823 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 24779 LOAD: AVG 0.119722 MAX 0.16823 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: TIME 24779 LOAD: AVG 0.119722 MAX 0.16823 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24779 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24779 PRESSURE: 9433000 -161.41 -74.4829 104.742 -74.4841 71.1284 73.5235 104.741 73.523 -7.87735 GPRESSURE: 9433000 -106.642 2.62843 85.3277 -106.053 96.2913 62.9766 -32.6605 137.366 16.9405 PRESSAVG: 9433000 -17.5099 -18.1262 -24.6362 -18.1262 36.7849 15.4652 -24.6362 15.4652 -4.1959 GPRESSAVG: 9433000 -17.5512 -18.6354 -24.668 -18.0949 36.5265 15.5028 -24.4939 14.6642 -4.05332 TIMING: 9433000 CPU: 24777.3, 0.00257159/step Wall: 24777.3, 0.00257159/step, 0.405025 hours remaining, 211.019531 MB of memory in use. ENERGY: 9433000 643.1799 1878.6791 1824.0089 104.4742 -213061.9285 18052.1984 0.0000 0.0000 34728.9097 -155830.4783 300.6508 -190559.3880 -155739.2632 299.2292 -32.7197 2.1965 560590.3153 5.0264 4.9740 PRESSURE: 9434000 69.7652 99.4306 30.6397 99.4309 4.21704 -6.093 30.6387 -6.09485 -67.6412 GPRESSURE: 9434000 158.762 110.111 97.4289 70.1557 -3.59556 20.3984 -75.7602 41.7242 -46.5173 PRESSAVG: 9434000 13.1707 19.1514 -13.0088 19.1514 30.1288 29.8879 -13.0088 29.8879 -34.598 GPRESSAVG: 9434000 13.0438 19.1084 -12.7799 19.1022 30.1961 29.494 -13.0875 30.278 -34.7468 TIMING: 9434000 CPU: 24779.9, 0.0025557/step Wall: 24779.9, 0.0025557/step, 0.401813 hours remaining, 211.019531 MB of memory in use. ENERGY: 9434000 624.8049 1866.9253 1818.9214 92.6588 -212710.9311 17956.6313 0.0000 0.0000 34642.1040 -155708.8853 299.8994 -190350.9893 -155613.8075 298.8296 2.1137 36.2163 561444.6853 2.9005 2.8310 PRESSURE: 9435000 88.93 15.1743 -14.0666 15.1744 -58.806 -206.746 -14.0678 -206.747 273.442 GPRESSURE: 9435000 90.3664 1.87483 -93.4155 35.2313 -43.9593 -285.372 -1.91806 -158.143 357.182 PRESSAVG: 9435000 35.0257 9.69338 4.63388 9.69339 -5.69666 -33.0594 4.63389 -33.0593 -26.2042 GPRESSAVG: 9435000 35.0418 9.75156 4.36702 10.304 -5.83466 -32.911 4.30398 -33.0573 -26.006 TIMING: 9435000 CPU: 24782.4, 0.00256008/step Wall: 24782.4, 0.00256008/step, 0.40179 hours remaining, 211.019531 MB of memory in use. ENERGY: 9435000 613.1532 1889.9173 1849.1722 111.4558 -213154.0900 18284.0022 0.0000 0.0000 34563.3189 -155843.0703 299.2173 -190406.3893 -155739.5557 299.5221 101.1885 134.5296 563123.8747 1.0416 1.0670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9435000 WRITING COORDINATES TO RESTART FILE AT STEP 9435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9436000 -135.559 38.1947 -82.4328 38.1946 -293.127 147.385 -82.4333 147.386 76.0355 GPRESSURE: 9436000 -55.7243 130.686 -81.699 0.877797 -257.841 92.1622 -76.0283 147.919 72.5559 PRESSAVG: 9436000 -32.9378 -25.2443 -16.5703 -25.2443 9.45257 -1.11627 -16.5704 -1.11623 5.44572 GPRESSAVG: 9436000 -33.0771 -25.2265 -16.5269 -25.6459 9.47906 -1.32292 -16.1503 -0.996957 5.46896 TIMING: 9436000 CPU: 24785, 0.00257888/step Wall: 24785, 0.00257888/step, 0.404025 hours remaining, 211.144531 MB of memory in use. ENERGY: 9436000 617.0407 1903.9609 1814.6420 113.6365 -212660.7866 17954.2302 0.0000 0.0000 34443.5354 -155813.7410 298.1803 -190257.2764 -155720.0080 298.8267 -117.5500 -80.3364 562144.4291 -6.0132 -6.0430 LDB: ============= START OF LOAD BALANCING ============== 24789 LDB: ============== END OF LOAD BALANCING =============== 24789 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24789 LDB: ============= START OF LOAD BALANCING ============== 24789.3 LDB: Largest compute 5830 load 0.021029 is 17.6% of average load 0.119820 LDB: Average compute 0.001363 is 1.1% of average load 0.119820 LDB: TIME 24789.3 LOAD: AVG 0.11982 MAX 0.169259 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24789.3 LOAD: AVG 0.11982 MAX 0.169259 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 24789.3 LOAD: AVG 0.11982 MAX 0.169259 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 24789.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24789.3 PRESSURE: 9437000 -111.288 140.862 120.941 140.864 -26.6221 -145.157 120.941 -145.158 -93.9017 GPRESSURE: 9437000 -42.8594 69.5984 54.493 170.211 19.2551 -202.068 147.059 -145.288 -95.8321 PRESSAVG: 9437000 -8.88693 -1.39719 -44.9599 -1.39719 1.72182 45.0902 -44.9599 45.0902 13.0108 GPRESSAVG: 9437000 -9.0172 -1.36115 -44.7388 -1.49638 1.87198 45.003 -44.8419 44.6775 12.9488 TIMING: 9437000 CPU: 24787.6, 0.0025688/step Wall: 24787.6, 0.0025688/step, 0.401732 hours remaining, 211.406250 MB of memory in use. ENERGY: 9437000 609.0634 1901.3763 1830.4424 113.8907 -212556.4914 17990.7189 0.0000 0.0000 34787.4880 -155323.5119 301.1580 -190110.9998 -155225.5268 299.8791 -77.2708 -39.8121 562427.2988 1.9486 1.9345 PRESSURE: 9438000 -360.264 -110.563 -30.3878 -110.563 -394.26 -30.4318 -30.3869 -30.4315 -367.807 GPRESSURE: 9438000 -344.069 -104.71 -129.958 -31.9682 -340.406 -11.4757 35.0986 -85.3434 -344.524 PRESSAVG: 9438000 8.53387 -21.3965 19.0252 -21.3965 -5.09274 -2.03727 19.0252 -2.03732 -3.84514 GPRESSAVG: 9438000 8.57308 -21.6985 19.2408 -21.4618 -5.26355 -2.16099 18.6457 -1.74512 -3.92869 TIMING: 9438000 CPU: 24790.1, 0.00255126/step Wall: 24790.1, 0.00255126/step, 0.39828 hours remaining, 211.406250 MB of memory in use. ENERGY: 9438000 697.5494 1912.0932 1805.9232 101.3126 -212072.6392 17498.1790 0.0000 0.0000 34516.8384 -155540.7434 298.8149 -190057.5818 -155445.1692 299.9352 -374.1103 -342.9998 562899.3282 -0.1347 -0.2064 PRESSURE: 9439000 92.0315 -70.5692 101.133 -70.5682 -97.254 150.758 101.133 150.757 -147.98 GPRESSURE: 9439000 156.534 -5.57641 158.077 -51.6342 -62.7585 196.251 67.6624 91.9426 -148.605 PRESSAVG: 9439000 21.9928 -16.9327 11.2877 -16.9327 -38.8673 -2.89508 11.2877 -2.89509 3.11249 GPRESSAVG: 9439000 22.2076 -16.8552 11.4587 -17.2425 -39.0942 -2.79863 11.2631 -2.72447 3.27699 TIMING: 9439000 CPU: 24792.7, 0.00255444/step Wall: 24792.7, 0.00255444/step, 0.398068 hours remaining, 211.406250 MB of memory in use. ENERGY: 9439000 646.8332 1894.6051 1834.6436 106.9254 -212886.1528 18202.3721 0.0000 0.0000 34702.0914 -155498.6821 300.4187 -190200.7734 -155401.9180 299.7177 -51.0675 -18.2765 563077.8340 -4.5874 -4.5365 PRESSURE: 9440000 89.1287 -85.7948 -29.6418 -85.7943 36.6663 65.3355 -29.6417 65.334 132.108 GPRESSURE: 9440000 144.615 -132.338 -72.1188 -12.1533 23.9496 14.2039 -34.074 138.277 186.122 PRESSAVG: 9440000 -7.44137 -28.6263 6.84048 -28.6263 3.08282 27.7518 6.84048 27.7518 5.94495 GPRESSAVG: 9440000 -7.56781 -28.3136 6.32374 -28.7919 3.46335 27.5862 7.07263 27.7574 5.98913 TIMING: 9440000 CPU: 24795.2, 0.00256194/step Wall: 24795.2, 0.00256194/step, 0.398524 hours remaining, 211.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9440000 619.1671 1893.8126 1814.2720 115.8312 -212624.9399 18059.8704 0.0000 0.0000 34613.9109 -155508.0756 299.6553 -190121.9864 -155412.8419 300.0870 85.9677 118.2288 561883.2021 0.5288 0.6282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9440000 WRITING COORDINATES TO RESTART FILE AT STEP 9440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24799.3 LDB: ============== END OF LOAD BALANCING =============== 24799.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24799.3 LDB: ============= START OF LOAD BALANCING ============== 24799.5 LDB: Largest compute 5830 load 0.021058 is 17.6% of average load 0.119817 LDB: Average compute 0.001365 is 1.1% of average load 0.119817 LDB: TIME 24799.5 LOAD: AVG 0.119817 MAX 0.169552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 24799.5 LOAD: AVG 0.119817 MAX 0.169552 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 24799.5 LOAD: AVG 0.119817 MAX 0.169552 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24799.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24799.5 PRESSURE: 9441000 -224.529 -175.996 236.501 -175.995 237.552 -15.852 236.5 -15.8514 89.3079 GPRESSURE: 9441000 -199.074 -182.728 142.187 -131.89 291.795 -18.64 214.614 -49.3155 86.6684 PRESSAVG: 9441000 11.7107 -29.8613 12.5155 -29.8613 12.6694 -5.02793 12.5155 -5.02791 -18.4516 GPRESSAVG: 9441000 11.7998 -29.8256 12.9291 -30.0919 12.6408 -4.19003 12.2192 -5.26747 -18.3614 TIMING: 9441000 CPU: 24797.8, 0.00258408/step Wall: 24797.8, 0.00258408/step, 0.401251 hours remaining, 209.863281 MB of memory in use. ENERGY: 9441000 629.9843 1902.0182 1802.7245 112.6033 -212891.5215 18177.2333 0.0000 0.0000 34515.6270 -155751.3308 298.8044 -190266.9578 -155651.1181 299.6965 34.1104 59.7963 562305.1937 1.9762 2.0264 PRESSURE: 9442000 233.638 104.027 -15.2983 104.027 186.48 103.938 -15.2982 103.937 -12.2427 GPRESSURE: 9442000 283.436 66.4522 74.5245 127.339 189.196 117.966 -43.2478 14.714 39.6267 PRESSAVG: 9442000 -11.312 21.397 24.6966 21.3971 13.8055 17.218 24.6966 17.218 2.51039 GPRESSAVG: 9442000 -11.0504 20.9277 24.7575 22.2722 13.8038 16.8692 25.0667 16.847 2.40269 TIMING: 9442000 CPU: 24800.4, 0.0025586/step Wall: 24800.4, 0.0025586/step, 0.396584 hours remaining, 209.863281 MB of memory in use. ENERGY: 9442000 617.9328 1807.4788 1814.0996 112.2784 -213175.3446 18451.1688 0.0000 0.0000 34647.5642 -155724.8220 299.9466 -190372.3862 -155632.8281 299.2308 135.9583 170.7530 562114.6013 1.6680 1.7187 PRESSURE: 9443000 90.7146 83.5514 -27.0291 83.5516 -14.387 -133.113 -27.0296 -133.115 174.019 GPRESSURE: 9443000 103.074 47.6897 -15.1314 178.942 15.3137 -188.492 39.4548 -98.2206 221.826 PRESSAVG: 9443000 -3.96026 -22.4073 -15.03 -22.4073 -15.7766 18.8962 -15.03 18.8962 10.6769 GPRESSAVG: 9443000 -4.01194 -22.2915 -15.1196 -22.9011 -16.0172 18.8094 -15.1924 19.4387 10.7092 TIMING: 9443000 CPU: 24802.9, 0.00256031/step Wall: 24802.9, 0.00256031/step, 0.396136 hours remaining, 209.863281 MB of memory in use. ENERGY: 9443000 625.0348 1881.7238 1829.4792 108.2341 -212893.4009 18251.0812 0.0000 0.0000 34365.7466 -155832.1012 297.5069 -190197.8478 -155734.2728 298.8524 83.4489 113.4044 561192.7974 -3.0200 -3.1066 PRESSURE: 9444000 -127.736 -43.1533 -55.9043 -43.1529 -44.2773 -4.78678 -55.9049 -4.78761 -5.56119 GPRESSURE: 9444000 -43.5964 -86.3588 -0.84044 -10.2172 -30.0304 88.5763 -110.23 -83.1934 -7.71909 PRESSAVG: 9444000 18.7872 -13.6556 -8.59721 -13.6556 -19.3318 5.43014 -8.59719 5.4301 17.6462 GPRESSAVG: 9444000 18.9752 -13.9875 -8.73118 -13.0131 -19.2128 5.64022 -9.46475 5.56896 17.3283 TIMING: 9444000 CPU: 24805.5, 0.00256587/step Wall: 24805.5, 0.00256587/step, 0.396284 hours remaining, 209.863281 MB of memory in use. ENERGY: 9444000 632.1687 1848.2432 1815.8887 109.4359 -212885.3657 17954.2833 0.0000 0.0000 34702.4086 -155822.9373 300.4214 -190525.3459 -155734.6691 299.3887 -59.1914 -27.1153 560646.7470 5.7005 5.6969 LDB: ============= START OF LOAD BALANCING ============== 24809.5 LDB: ============== END OF LOAD BALANCING =============== 24809.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24809.5 LDB: ============= START OF LOAD BALANCING ============== 24809.8 LDB: Largest compute 5830 load 0.021118 is 17.6% of average load 0.119771 LDB: Average compute 0.001371 is 1.1% of average load 0.119771 LDB: TIME 24809.8 LOAD: AVG 0.119771 MAX 0.173062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 24809.8 LOAD: AVG 0.119771 MAX 0.173062 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 24809.8 LOAD: AVG 0.119771 MAX 0.173062 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24809.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24809.8 PRESSURE: 9445000 -114.459 123.346 162.887 123.347 -143.695 -2.73635 162.888 -2.73437 48.2885 GPRESSURE: 9445000 -110.313 100.659 170.918 84.8663 -66.5881 10.5823 199.72 -19.7162 72.3571 PRESSAVG: 9445000 0.00638881 -16.2484 5.84063 -16.2484 -1.22756 10.3807 5.84062 10.3808 17.7268 GPRESSAVG: 9445000 -0.478333 -15.8762 5.98091 -16.7787 -1.13507 10.6916 6.06375 10.0257 17.89 TIMING: 9445000 CPU: 24808.1, 0.00257945/step Wall: 24808.1, 0.00257945/step, 0.397665 hours remaining, 210.433594 MB of memory in use. ENERGY: 9445000 648.3880 1833.4185 1860.7710 113.2463 -212926.2517 18186.9812 0.0000 0.0000 34614.5325 -155668.9142 299.6607 -190283.4467 -155581.4388 299.4530 -69.9553 -34.8479 563150.1247 5.5019 5.4255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9445000 WRITING COORDINATES TO RESTART FILE AT STEP 9445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9446000 32.6669 -23.6676 -47.0066 -23.6669 118.916 -68.7065 -47.0065 -68.707 213.502 GPRESSURE: 9446000 45.9705 -16.1396 -44.4834 53.4282 127.476 -194.109 -24.3253 -83.1657 292.674 PRESSAVG: 9446000 -40.1896 16.2891 30.7707 16.2891 24.7195 -5.85224 30.7707 -5.85224 31.8203 GPRESSAVG: 9446000 -40.0321 16.505 30.953 15.9449 24.716 -6.33 30.5889 -5.90076 31.8066 TIMING: 9446000 CPU: 24810.7, 0.00264966/step Wall: 24810.7, 0.00264966/step, 0.407754 hours remaining, 210.636719 MB of memory in use. ENERGY: 9446000 663.9907 1871.7569 1824.9865 107.0861 -212933.6339 18364.6873 0.0000 0.0000 34691.2458 -155409.8806 300.3248 -190101.1264 -155305.8764 299.7323 121.6951 155.3734 562152.1640 5.4501 5.4968 PRESSURE: 9447000 29.3352 29.1352 41.8138 29.1347 191.395 93.7706 41.8136 93.7693 363.38 GPRESSURE: 9447000 66.7817 38.2248 57.6086 109.534 220.38 95.5767 39.6544 -11.6872 389.718 PRESSAVG: 9447000 -4.43261 9.46151 17.0568 9.46151 -16.0019 -19.3795 17.0568 -19.3794 17.6481 GPRESSAVG: 9447000 -4.36537 9.1123 16.9468 9.57235 -15.7081 -19.2009 16.8435 -18.7603 17.5214 TIMING: 9447000 CPU: 24813.3, 0.00255538/step Wall: 24813.3, 0.00255538/step, 0.392534 hours remaining, 210.691406 MB of memory in use. ENERGY: 9447000 636.2716 1846.3834 1812.7238 104.1847 -213184.8972 18356.6724 0.0000 0.0000 34939.5877 -155489.0736 302.4747 -190428.6613 -155391.3347 299.9201 194.7033 225.6263 562057.3488 -0.9288 -0.8507 PRESSURE: 9448000 24.3985 106.661 13.0311 106.661 -314.241 146.368 13.0319 146.367 -300.408 GPRESSURE: 9448000 10.8308 80.7322 98.4168 89.0977 -266.872 93.3082 -58.4748 146.235 -230.674 PRESSAVG: 9448000 23.5178 -16.0698 -5.43735 -16.0698 -53.0639 9.41447 -5.43736 9.4145 1.1609 GPRESSAVG: 9448000 23.4857 -16.3032 -5.15183 -15.9414 -53.1105 9.60616 -5.37959 8.90668 1.28804 TIMING: 9448000 CPU: 24815.8, 0.00255785/step Wall: 24815.8, 0.00255785/step, 0.392204 hours remaining, 210.867188 MB of memory in use. ENERGY: 9448000 658.2594 1934.1307 1838.9421 108.6429 -212568.9474 17993.5830 0.0000 0.0000 34667.3979 -155367.9914 300.1183 -190035.3893 -155268.2656 299.5467 -196.7500 -162.2385 563994.9221 -9.4617 -9.4456 LDB: ============= START OF LOAD BALANCING ============== 24819.9 LDB: ============== END OF LOAD BALANCING =============== 24819.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24819.9 LDB: ============= START OF LOAD BALANCING ============== 24820.1 LDB: Largest compute 5830 load 0.021620 is 18.1% of average load 0.119778 LDB: Average compute 0.001375 is 1.1% of average load 0.119778 LDB: TIME 24820.1 LOAD: AVG 0.119778 MAX 0.169123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 24820.1 LOAD: AVG 0.119778 MAX 0.169123 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 24820.1 LOAD: AVG 0.119778 MAX 0.169123 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: ============== END OF LOAD BALANCING =============== 24820.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24820.1 PRESSURE: 9449000 159.315 102.503 -192.839 102.503 14.5677 72.2491 -192.839 72.2494 112.66 GPRESSURE: 9449000 168.486 59.6374 -148.571 98.0829 68.9361 -6.75388 -116.455 72.1309 151.5 PRESSAVG: 9449000 1.37514 -23.7716 26.7999 -23.7716 25.5099 17.6709 26.7999 17.6709 -43.1629 GPRESSAVG: 9449000 1.32062 -23.5418 26.3979 -24.1233 25.4582 17.5537 26.9361 17.7412 -43.0438 TIMING: 9449000 CPU: 24818.4, 0.00257746/step Wall: 24818.4, 0.00257746/step, 0.394494 hours remaining, 211.003906 MB of memory in use. ENERGY: 9449000 652.5742 1930.2211 1855.8165 102.2522 -212882.8327 18177.4872 0.0000 0.0000 34816.8262 -155347.6553 301.4119 -190164.4816 -155248.7407 300.6018 95.5143 129.6406 561583.4044 -5.4259 -5.4217 PRESSURE: 9450000 -29.2042 35.7751 -118.017 35.7757 69.7832 -77.4197 -118.016 -77.4198 15.1251 GPRESSURE: 9450000 4.44194 47.6777 -78.7927 7.00358 139.321 -53.3562 -136.276 -24.406 15.1757 PRESSAVG: 9450000 3.02386 -16.0725 -6.98109 -16.0725 -17.2575 25.7146 -6.98109 25.7146 18.7758 GPRESSAVG: 9450000 3.30905 -15.8392 -6.11123 -15.9724 -16.9867 26.2865 -7.5641 25.8548 18.2152 TIMING: 9450000 CPU: 24821, 0.00256175/step Wall: 24821, 0.00256175/step, 0.391378 hours remaining, 211.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9450000 659.5291 1857.7100 1832.0034 109.8459 -212579.1165 18175.8860 0.0000 0.0000 34631.5728 -155312.5692 299.8082 -189944.1420 -155230.3650 300.9136 18.5680 52.9796 563418.9202 1.5140 1.5125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9450000 WRITING COORDINATES TO RESTART FILE AT STEP 9450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9451000 -171.999 19.5137 115.583 19.5139 -220.791 -77.6916 115.582 -77.6908 -65.7142 GPRESSURE: 9451000 -145.599 -56.1012 74.2747 32.2907 -181.498 -86.889 137.825 -42.7732 -45.6791 PRESSAVG: 9451000 -12.1633 -22.0162 18.6216 -22.0162 -4.68209 -4.17239 18.6216 -4.17246 15.4635 GPRESSAVG: 9451000 -12.4052 -22.0004 17.6859 -21.8904 -4.69789 -4.8244 19.2105 -4.81687 15.7471 TIMING: 9451000 CPU: 24823.6, 0.0025879/step Wall: 24823.6, 0.0025879/step, 0.394655 hours remaining, 211.464844 MB of memory in use. ENERGY: 9451000 672.6337 1896.6237 1856.4097 101.6417 -212551.3244 17839.8976 0.0000 0.0000 34523.5118 -155660.6061 298.8727 -190184.1180 -155564.6154 299.2777 -152.8347 -124.2587 562889.9186 -0.4606 -0.4520 PRESSURE: 9452000 -64.6013 132.681 -48.4812 132.681 -68.2276 -19.3271 -48.4809 -19.3273 -126.607 GPRESSURE: 9452000 -40.1504 133.433 44.4601 124.032 -20.0196 91.5459 -41.7529 38.4714 -94.8585 PRESSAVG: 9452000 21.7861 24.6352 12.9142 24.6353 11.1312 24.6131 12.9142 24.6131 -28.2767 GPRESSAVG: 9452000 21.7768 25.1335 13.2684 24.4071 11.0782 24.793 12.7894 24.725 -28.1208 TIMING: 9452000 CPU: 24826.1, 0.00256581/step Wall: 24826.1, 0.00256581/step, 0.390573 hours remaining, 211.464844 MB of memory in use. ENERGY: 9452000 654.0804 1853.8298 1844.4139 117.2153 -212204.5660 17862.1039 0.0000 0.0000 34406.6629 -155466.2597 297.8611 -189872.9227 -155376.4572 299.6271 -86.4788 -51.6762 563667.2236 1.5469 1.5781 LDB: ============= START OF LOAD BALANCING ============== 24830.1 LDB: ============== END OF LOAD BALANCING =============== 24830.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24830.2 LDB: ============= START OF LOAD BALANCING ============== 24830.4 LDB: Largest compute 5830 load 0.021979 is 18.3% of average load 0.119798 LDB: Average compute 0.001369 is 1.1% of average load 0.119798 LDB: TIME 24830.4 LOAD: AVG 0.119798 MAX 0.166737 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.055 MB LDB: TIME 24830.4 LOAD: AVG 0.119798 MAX 0.166737 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.258 MB LDB: TIME 24830.4 LOAD: AVG 0.119798 MAX 0.166737 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24830.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24830.4 PRESSURE: 9453000 -141.926 35.1744 17.6892 35.1753 -13.2115 -5.26987 17.6904 -5.27029 -98.0692 GPRESSURE: 9453000 -117.441 -7.97933 9.88806 58.2914 -38.154 13.0605 44.6281 -1.53359 4.61884 PRESSAVG: 9453000 20.7424 27.6967 20.0649 27.6967 8.15652 -2.63963 20.0649 -2.63961 -31.9766 GPRESSAVG: 9453000 20.8853 27.2091 20.2411 27.7673 7.952 -2.88788 20.2147 -2.88169 -31.76 TIMING: 9453000 CPU: 24828.7, 0.00257253/step Wall: 24828.7, 0.00257253/step, 0.390882 hours remaining, 210.054688 MB of memory in use. ENERGY: 9453000 655.2158 1925.0863 1826.1372 115.8269 -213210.5810 18194.3847 0.0000 0.0000 34747.3929 -155746.5371 300.8109 -190493.9300 -155653.9750 299.9979 -84.4021 -50.3255 562587.8308 -1.0259 -0.9742 PRESSURE: 9454000 52.6578 70.1315 43.8081 70.132 172.128 113.566 43.8082 113.564 -109.126 GPRESSURE: 9454000 79.6559 -63.4717 17.9874 65.2308 200.62 174.632 69.5365 125.936 -66.3529 PRESSAVG: 9454000 13.6924 -5.08226 3.15813 -5.08224 4.47677 -16.9495 3.1581 -16.9495 -9.61384 GPRESSAVG: 9454000 13.5316 -5.35432 2.91974 -4.81244 4.83407 -17.214 2.99184 -16.3943 -10.0519 TIMING: 9454000 CPU: 24831.3, 0.00255351/step Wall: 24831.3, 0.00255351/step, 0.387282 hours remaining, 210.054688 MB of memory in use. ENERGY: 9454000 637.8191 1889.9883 1845.2141 109.6487 -213263.7257 18357.9721 0.0000 0.0000 34636.7937 -155786.2897 299.8534 -190423.0834 -155692.3994 299.0601 38.5533 71.3078 561954.5754 2.8518 2.7713 PRESSURE: 9455000 -96.2754 -78.9238 -77.5756 -78.9237 -31.1022 130.403 -77.5765 130.404 -5.00568 GPRESSURE: 9455000 -85.9471 40.5682 -132.459 -117.556 23.406 95.1357 -51.7326 122.776 34.4408 PRESSAVG: 9455000 7.93926 -1.47942 2.49758 -1.47944 17.678 8.3799 2.49756 8.37988 -8.74414 GPRESSAVG: 9455000 8.17664 -1.15145 2.63455 -1.67871 17.3413 8.74623 2.91948 8.19886 -8.69431 TIMING: 9455000 CPU: 24833.8, 0.00255209/step Wall: 24833.8, 0.00255209/step, 0.386358 hours remaining, 210.054688 MB of memory in use. ENERGY: 9455000 602.1376 1849.2690 1835.2900 114.0328 -212890.5480 18128.3286 0.0000 0.0000 34704.2504 -155657.2395 300.4374 -190361.4899 -155564.8982 299.3100 -44.1277 -9.3668 562716.3023 5.6244 5.6079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9455000 WRITING COORDINATES TO RESTART FILE AT STEP 9455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9456000 -104.188 27.2958 152.222 27.2962 -92.9367 188.821 152.223 188.821 -22.1677 GPRESSURE: 9456000 -80.867 -32.9372 141.504 13.7353 -42.0173 187.439 160.544 253.73 -1.61283 PRESSAVG: 9456000 -81.7387 21.1569 -24.6726 21.157 45.3304 -13.4838 -24.6726 -13.4838 46.3754 GPRESSAVG: 9456000 -81.9693 21.1683 -24.7076 21.1436 45.3368 -13.4617 -24.7927 -13.7327 46.5713 TIMING: 9456000 CPU: 24836.4, 0.00257399/step Wall: 24836.4, 0.00257399/step, 0.388959 hours remaining, 210.054688 MB of memory in use. ENERGY: 9456000 637.5082 1876.8175 1851.9728 103.2804 -212867.0357 18069.7438 0.0000 0.0000 34731.1350 -155596.5780 300.6701 -190327.7129 -155507.9211 299.3052 -73.0974 -41.4990 563084.1432 3.3224 3.3129 LDB: ============= START OF LOAD BALANCING ============== 24840.4 LDB: ============== END OF LOAD BALANCING =============== 24840.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24840.4 LDB: ============= START OF LOAD BALANCING ============== 24840.7 LDB: Largest compute 5830 load 0.021240 is 17.7% of average load 0.119758 LDB: Average compute 0.001368 is 1.1% of average load 0.119758 LDB: TIME 24840.7 LOAD: AVG 0.119758 MAX 0.169629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.055 MB LDB: TIME 24840.7 LOAD: AVG 0.119758 MAX 0.169629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: TIME 24840.7 LOAD: AVG 0.119758 MAX 0.169629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: ============== END OF LOAD BALANCING =============== 24840.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24840.7 PRESSURE: 9457000 -95.8589 -29.8629 1.19863 -29.8641 78.8635 -34.3846 1.19723 -34.3843 5.668 GPRESSURE: 9457000 -21.7222 -71.7387 52.0521 52.8335 58.7944 70.3607 -53.0036 -60.182 55.1898 PRESSAVG: 9457000 10.9005 -16.4648 25.6667 -16.4648 8.73602 -19.6647 25.6667 -19.6647 -11.894 GPRESSAVG: 9457000 11.0309 -16.3161 25.6325 -16.4674 8.66803 -19.618 25.686 -19.7957 -11.9441 TIMING: 9457000 CPU: 24839, 0.00257454/step Wall: 24839, 0.00257454/step, 0.388327 hours remaining, 210.824219 MB of memory in use. ENERGY: 9457000 621.2775 1900.4249 1860.2211 111.4932 -212722.1033 18140.2257 0.0000 0.0000 34487.6754 -155600.7856 298.5625 -190088.4610 -155508.8170 300.0406 -3.7758 30.7540 562444.2222 2.5809 2.5849 PRESSURE: 9458000 -329.311 -18.0733 -115.843 -18.0741 7.31369 -219.849 -115.842 -219.849 -223.008 GPRESSURE: 9458000 -294.083 0.968111 -53.0288 3.29644 28.8641 -312.748 -118.42 -158.566 -178.738 PRESSAVG: 9458000 17.8855 -0.215047 12.1061 -0.215081 10.1368 -22.0756 12.1061 -22.0756 -13.8376 GPRESSAVG: 9458000 18.143 -0.0153187 12.3572 -0.310707 10.0092 -22.241 12.2599 -21.9584 -13.8455 TIMING: 9458000 CPU: 24841.5, 0.00255921/step Wall: 24841.5, 0.00255921/step, 0.385303 hours remaining, 210.824219 MB of memory in use. ENERGY: 9458000 647.3591 1905.8864 1876.8185 109.2490 -212507.3596 17870.0471 0.0000 0.0000 34579.2484 -155518.7512 299.3552 -190097.9996 -155415.9889 299.5539 -181.6685 -147.9857 563500.1424 4.7282 4.7689 PRESSURE: 9459000 -2.7405 67.7586 -109.044 67.7578 -7.67611 26.6267 -109.043 26.6272 12.3651 GPRESSURE: 9459000 9.40753 -19.9369 -30.5376 39.6896 23.797 66.7364 -139.586 -50.1218 69.5696 PRESSAVG: 9459000 -29.5638 -12.1709 -27.8 -12.1709 3.19178 4.24674 -27.7999 4.24673 17.1083 GPRESSAVG: 9459000 -29.5922 -12.6517 -28.2943 -12.2329 3.05598 3.97765 -27.8459 4.45167 17.1078 TIMING: 9459000 CPU: 24844.1, 0.00255507/step Wall: 24844.1, 0.00255507/step, 0.383971 hours remaining, 210.824219 MB of memory in use. ENERGY: 9459000 652.6182 1906.9100 1845.1321 99.7962 -213240.3903 18459.5838 0.0000 0.0000 34440.4705 -155835.8796 298.1538 -190276.3501 -155750.2720 299.2645 0.6495 34.2580 562811.6180 -3.0879 -3.1428 PRESSURE: 9460000 68.2652 -108.02 77.6916 -108.021 129.417 -61.0231 77.6911 -61.0224 245.093 GPRESSURE: 9460000 115.181 -5.78305 32.5087 -77.3459 156.604 -109.32 80.9935 60.5579 270.04 PRESSAVG: 9460000 -31.2999 -13.4975 -0.964704 -13.4975 34.7047 -21.6668 -0.964703 -21.6668 -4.77853 GPRESSAVG: 9460000 -31.3715 -13.0368 -0.881294 -13.3722 34.9156 -21.3875 -1.41037 -21.7459 -4.76481 TIMING: 9460000 CPU: 24846.6, 0.0025556/step Wall: 24846.6, 0.0025556/step, 0.383341 hours remaining, 210.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9460000 641.2614 1812.6129 1828.8887 101.6028 -213205.4578 18338.8325 0.0000 0.0000 34724.4284 -155757.8311 300.6120 -190482.2595 -155657.8063 298.5910 147.5915 180.6084 560119.6997 -0.4579 -0.4069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9460000 WRITING COORDINATES TO RESTART FILE AT STEP 9460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24850.7 LDB: ============== END OF LOAD BALANCING =============== 24850.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24850.7 LDB: ============= START OF LOAD BALANCING ============== 24851 LDB: Largest compute 5830 load 0.022530 is 18.8% of average load 0.119690 LDB: Average compute 0.001366 is 1.1% of average load 0.119690 LDB: TIME 24851 LOAD: AVG 0.11969 MAX 0.17104 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 24851 LOAD: AVG 0.11969 MAX 0.17104 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: TIME 24851 LOAD: AVG 0.11969 MAX 0.17104 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: ============== END OF LOAD BALANCING =============== 24851 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24851 PRESSURE: 9461000 79.3778 103.299 -57.9202 103.299 -179.004 220.482 -57.9218 220.482 -184.262 GPRESSURE: 9461000 86.6936 79.9655 -59.4839 122.224 -101.306 202.937 -111.132 200.908 -177.791 PRESSAVG: 9461000 -3.31904 -6.45884 -13.7204 -6.45884 30.8622 6.74879 -13.7204 6.7488 -29.7728 GPRESSAVG: 9461000 -3.24979 -6.78286 -14.027 -6.20107 30.9348 6.87151 -13.8062 6.48988 -29.879 TIMING: 9461000 CPU: 24849.3, 0.00266426/step Wall: 24849.3, 0.00266426/step, 0.398899 hours remaining, 209.863281 MB of memory in use. ENERGY: 9461000 615.9138 1879.1340 1822.7550 103.4435 -212655.8114 17978.7777 0.0000 0.0000 34495.8090 -155759.9785 298.6329 -190255.7874 -155665.4932 299.4037 -94.6292 -64.1344 562729.1200 -0.7432 -0.7314 PRESSURE: 9462000 -71.7709 -65.0301 58.6632 -65.0299 -179.032 -242.238 58.6627 -242.239 -323.451 GPRESSURE: 9462000 -28.8465 -34.7314 -80.3109 -86.8735 -122.982 -166.212 107.833 -250.125 -315.683 PRESSAVG: 9462000 -23.2425 -5.09849 -17.959 -5.09848 22.7119 -29.8581 -17.9589 -29.8581 11.8444 GPRESSAVG: 9462000 -23.2559 -5.039 -17.5067 -5.32202 22.8625 -30.0919 -17.6391 -29.6781 11.8478 TIMING: 9462000 CPU: 24851.8, 0.00255781/step Wall: 24851.8, 0.00255781/step, 0.38225 hours remaining, 209.968750 MB of memory in use. ENERGY: 9462000 619.0794 1883.9943 1822.7885 100.4887 -213048.8244 18186.9285 0.0000 0.0000 34652.4006 -155783.1443 299.9885 -190435.5449 -155688.8620 299.0891 -191.4181 -155.8374 564988.5830 3.7713 3.8181 PRESSURE: 9463000 41.5355 -153.807 3.03031 -153.808 -158.278 5.41736 3.02872 5.41944 -342.982 GPRESSURE: 9463000 83.3806 -164.201 -43.5307 -229.475 -128.889 18.9557 18.4259 30.8224 -323.323 PRESSAVG: 9463000 14.5196 16.0965 21.4057 16.0965 18.4672 11.3749 21.4057 11.375 -20.9679 GPRESSAVG: 9463000 14.3562 15.7308 21.558 16.0442 18.3566 11.4674 21.5355 11.4181 -20.8465 TIMING: 9463000 CPU: 24854.4, 0.00256151/step Wall: 24854.4, 0.00256151/step, 0.382092 hours remaining, 209.968750 MB of memory in use. ENERGY: 9463000 644.2565 1877.2157 1846.8037 105.8976 -212960.5272 18133.4114 0.0000 0.0000 34347.4512 -156005.4911 297.3485 -190352.9423 -155909.1982 298.4864 -153.2413 -122.9437 563778.9428 4.0063 3.9555 PRESSURE: 9464000 299.311 61.3018 170.151 61.3005 -191.269 55.143 170.152 55.1438 223.207 GPRESSURE: 9464000 295.997 17.6028 158.609 122.014 -96.2386 41.5072 208.299 15.4063 226.993 PRESSAVG: 9464000 1.56991 -9.15993 39.9822 -9.15994 -10.0165 -29.1124 39.9822 -29.1124 -1.40911 GPRESSAVG: 9464000 1.53011 -9.18645 39.7934 -8.97109 -10.0138 -28.772 40.2072 -28.7991 -1.22974 TIMING: 9464000 CPU: 24857, 0.00255991/step Wall: 24857, 0.00255991/step, 0.381143 hours remaining, 209.968750 MB of memory in use. ENERGY: 9464000 623.4137 1879.5513 1826.8690 122.7512 -213414.3696 18287.2963 0.0000 0.0000 34474.7032 -156199.7850 298.4502 -190674.4881 -156097.7214 298.4241 110.4164 142.2504 560295.7262 -3.2852 -3.2378 LDB: ============= START OF LOAD BALANCING ============== 24861 LDB: ============== END OF LOAD BALANCING =============== 24861 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24861 LDB: ============= START OF LOAD BALANCING ============== 24861.2 LDB: Largest compute 5830 load 0.024352 is 20.3% of average load 0.119798 LDB: Average compute 0.001367 is 1.1% of average load 0.119798 LDB: TIME 24861.3 LOAD: AVG 0.119798 MAX 0.167926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.242 MB LDB: TIME 24861.3 LOAD: AVG 0.119798 MAX 0.167926 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.5 MB LDB: TIME 24861.3 LOAD: AVG 0.119798 MAX 0.167926 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24861.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24861.3 PRESSURE: 9465000 -89.9205 178.256 -6.35265 178.257 -49.6595 -275.243 -6.35157 -275.242 -93.611 GPRESSURE: 9465000 -63.6582 304.238 -38.8529 102.258 -71.6895 -257.886 -44.2734 -325.116 9.5969 PRESSAVG: 9465000 2.20509 -0.0833949 -22.2365 -0.0833927 9.51626 -40.2025 -22.2365 -40.2024 -6.72486 GPRESSAVG: 9465000 2.22645 -0.208392 -21.5989 0.109627 9.13437 -40.2688 -22.6898 -40.7259 -6.5126 TIMING: 9465000 CPU: 24859.5, 0.00257404/step Wall: 24859.5, 0.00257404/step, 0.38253 hours remaining, 210.636719 MB of memory in use. ENERGY: 9465000 623.3137 1864.7437 1838.6928 113.4610 -212749.5001 17951.2828 0.0000 0.0000 34544.2898 -155813.7163 299.0526 -190358.0061 -155715.8712 298.4372 -77.7304 -41.9170 560686.0040 1.6655 1.6161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9465000 WRITING COORDINATES TO RESTART FILE AT STEP 9465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9466000 -221.184 -109.613 -43.1398 -109.612 60.9835 72.9383 -43.1398 72.9372 122.527 GPRESSURE: 9466000 -171.277 -69.9151 -53.3764 -142.758 117.751 49.3466 -47.9334 115.818 125.751 PRESSAVG: 9466000 -28.2616 -36.1113 13.7128 -36.1113 22.8111 4.59457 13.7128 4.59453 -10.8762 GPRESSAVG: 9466000 -28.2443 -35.7436 13.5063 -36.206 23.0176 4.78919 14.1083 4.77081 -11.0433 TIMING: 9466000 CPU: 24862.1, 0.00257471/step Wall: 24862.1, 0.00257471/step, 0.381915 hours remaining, 210.636719 MB of memory in use. ENERGY: 9466000 600.1819 1948.4152 1835.0672 97.5361 -213129.1258 18230.4865 0.0000 0.0000 34419.5304 -155997.9084 297.9725 -190417.4389 -155908.1490 298.3971 -12.5580 24.0753 562600.9289 -5.4422 -5.4233 PRESSURE: 9467000 -63.0416 -109.338 116.133 -109.338 180.342 -39.2533 116.133 -39.2527 91.5835 GPRESSURE: 9467000 -47.1147 -139.253 98.8208 -92.6239 220.024 68.1695 150.065 -18.8266 130.759 PRESSAVG: 9467000 -30.3851 27.6172 11.287 27.6172 40.5763 23.0792 11.2869 23.0792 -12.5524 GPRESSAVG: 9467000 -30.183 27.8628 11.1311 27.2484 40.4227 22.7065 11.7672 23.18 -12.6613 TIMING: 9467000 CPU: 24864.7, 0.00256041/step Wall: 24864.7, 0.00256041/step, 0.379083 hours remaining, 210.636719 MB of memory in use. ENERGY: 9467000 643.0579 1862.2866 1837.6758 104.8379 -212811.6340 18223.8165 0.0000 0.0000 34369.1668 -155770.7924 297.5365 -190139.9593 -155674.9992 298.3293 69.6280 101.2228 561552.5216 -0.7871 -0.8072 PRESSURE: 9468000 -24.0182 156.013 -119.108 156.013 -206.984 -11.0617 -119.108 -11.0618 -56.1028 GPRESSURE: 9468000 14.1421 115.06 -198.551 169.897 -169.907 -47.1186 -105.622 1.77016 -29.0408 PRESSAVG: 9468000 -9.23596 -21.7796 -7.46246 -21.7796 -10.7109 23.2689 -7.46248 23.269 5.43651 GPRESSAVG: 9468000 -9.3674 -22.1268 -7.57977 -21.356 -10.5604 22.9416 -7.70527 23.6344 5.37383 TIMING: 9468000 CPU: 24867.2, 0.00256088/step Wall: 24867.2, 0.00256088/step, 0.378441 hours remaining, 210.636719 MB of memory in use. ENERGY: 9468000 690.6141 1863.0245 1875.0308 100.7903 -212718.1009 18122.8269 0.0000 0.0000 34650.3401 -155415.4743 299.9707 -190065.8144 -155317.5386 299.5774 -95.7017 -61.6017 563257.7843 -4.8368 -4.8513 LDB: ============= START OF LOAD BALANCING ============== 24871.3 LDB: ============== END OF LOAD BALANCING =============== 24871.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24871.3 LDB: ============= START OF LOAD BALANCING ============== 24871.5 LDB: Largest compute 5830 load 0.021664 is 18.1% of average load 0.119811 LDB: Average compute 0.001368 is 1.1% of average load 0.119811 LDB: TIME 24871.5 LOAD: AVG 0.119811 MAX 0.167315 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 24871.5 LOAD: AVG 0.119811 MAX 0.167315 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: TIME 24871.5 LOAD: AVG 0.119811 MAX 0.167315 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24871.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24871.5 PRESSURE: 9469000 -25.8445 -20.4917 -58.4351 -20.4913 -4.73297 82.3647 -58.4358 82.3642 49.4061 GPRESSURE: 9469000 58.4093 60.6848 -110.434 -55.8948 39.144 -33.8715 8.51494 120.316 28.3991 PRESSAVG: 9469000 -17.801 -25.8975 -16.7979 -25.8975 6.86115 -23.9971 -16.7979 -23.9972 11.5978 GPRESSAVG: 9469000 -17.6102 -25.7047 -16.8588 -26.0621 6.86198 -23.9686 -16.7135 -24.6605 11.5439 TIMING: 9469000 CPU: 24869.8, 0.00257697/step Wall: 24869.8, 0.00257697/step, 0.380102 hours remaining, 210.578125 MB of memory in use. ENERGY: 9469000 624.5674 1919.2263 1812.2472 114.2764 -212462.9938 17999.0003 0.0000 0.0000 34750.5042 -155243.1720 300.8378 -189993.6762 -155147.5164 300.0797 6.2762 41.9841 560705.1549 0.2193 0.2652 PRESSURE: 9470000 124.043 -120.644 -56.2585 -120.644 -216.114 218.213 -56.2593 218.215 -79.8113 GPRESSURE: 9470000 146.806 -230.832 -127.219 -100.988 -161.353 332.165 -17.8314 224.328 -69.9027 PRESSAVG: 9470000 -42.402 -11.7845 12.3728 -11.7845 60.7303 -27.0337 12.3729 -27.0337 -6.96246 GPRESSAVG: 9470000 -42.3529 -12.0844 12.6546 -11.9058 60.4475 -26.7443 12.0575 -26.7776 -6.92298 TIMING: 9470000 CPU: 24872.4, 0.0025607/step Wall: 24872.4, 0.0025607/step, 0.376992 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9470000 647.0006 1930.4098 1834.9830 124.0106 -212756.0899 18180.4617 0.0000 0.0000 34661.4763 -155377.7479 300.0671 -190039.2242 -155278.2548 300.0833 -57.2941 -28.1499 562910.9650 3.7886 3.7239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9470000 WRITING COORDINATES TO RESTART FILE AT STEP 9470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9471000 149.814 -140.427 -149.696 -140.428 56.4901 -199.632 -149.695 -199.63 41.7961 GPRESSURE: 9471000 125.803 -90.7244 -122.816 -155 39.4903 -259.414 -147.882 -206.375 191.486 PRESSAVG: 9471000 30.0443 -14.2959 -27.293 -14.2959 1.94255 1.57432 -27.293 1.57425 -21.0096 GPRESSAVG: 9471000 29.7205 -13.7167 -27.3088 -14.3865 2.00349 1.69534 -27.0962 1.62517 -20.6774 TIMING: 9471000 CPU: 24875, 0.00257748/step Wall: 24875, 0.00257748/step, 0.378746 hours remaining, 210.578125 MB of memory in use. ENERGY: 9471000 621.8993 1928.7836 1842.3316 112.4854 -212544.9243 18297.9367 0.0000 0.0000 34466.2451 -155275.2426 298.3769 -189741.4877 -155181.4872 300.6451 82.6999 118.9267 564478.7510 3.6591 3.6822 PRESSURE: 9472000 -354.808 142.917 -25.9677 142.917 -219.437 22.3876 -25.9672 22.388 -150.968 GPRESSURE: 9472000 -267.357 161.845 -35.2693 166.637 -179.667 88.4491 68.1964 -53.5871 -167.281 PRESSAVG: 9472000 0.624562 10.3761 -3.18768 10.3761 0.359936 -1.80456 -3.18771 -1.80454 -32.8111 GPRESSAVG: 9472000 0.75006 10.2807 -3.41511 10.1072 0.418503 -2.44706 -3.06882 -1.58366 -33.173 TIMING: 9472000 CPU: 24877.5, 0.00255784/step Wall: 24877.5, 0.00255784/step, 0.37515 hours remaining, 210.578125 MB of memory in use. ENERGY: 9472000 684.6922 1939.6393 1834.1068 107.4135 -212453.8037 17724.5652 0.0000 0.0000 34753.5937 -155409.7931 300.8645 -190163.3868 -155314.9309 300.1828 -241.7377 -204.7685 563372.6905 -10.6089 -10.6681 LDB: ============= START OF LOAD BALANCING ============== 24881.5 LDB: ============== END OF LOAD BALANCING =============== 24881.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24881.5 LDB: ============= START OF LOAD BALANCING ============== 24881.8 LDB: Largest compute 5796 load 0.021093 is 17.6% of average load 0.119757 LDB: Average compute 0.001366 is 1.1% of average load 0.119757 LDB: TIME 24881.8 LOAD: AVG 0.119757 MAX 0.16726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 24881.8 LOAD: AVG 0.119757 MAX 0.16726 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: TIME 24881.8 LOAD: AVG 0.119757 MAX 0.16726 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24881.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24881.8 PRESSURE: 9473000 -141.437 -57.5029 133.654 -57.5026 76.3322 66.7621 133.654 66.7632 -61.4581 GPRESSURE: 9473000 -140.676 -117.976 88.9314 -78.0139 120.302 147.696 180.882 17.3531 -8.68184 PRESSAVG: 9473000 -20.4797 -7.75644 -5.90799 -7.75639 -8.42207 -30.1918 -5.90798 -30.1918 16.2413 GPRESSAVG: 9473000 -20.4997 -7.553 -5.90005 -7.94046 -8.33971 -29.7339 -6.05923 -30.5937 16.0495 TIMING: 9473000 CPU: 24880.1, 0.00257253/step Wall: 24880.1, 0.00257253/step, 0.37659 hours remaining, 210.578125 MB of memory in use. ENERGY: 9473000 629.2392 1924.3355 1852.3497 101.2661 -213200.4219 18204.0953 0.0000 0.0000 34565.4824 -155923.6536 299.2360 -190489.1360 -155827.6459 299.1400 -42.1877 -9.6850 563182.5360 -4.2201 -4.2633 PRESSURE: 9474000 79.9006 20.5005 -106.073 20.5014 346.12 -53.9124 -106.073 -53.9139 -118.285 GPRESSURE: 9474000 88.3321 -7.26149 -101.423 49.2082 377.542 -3.53866 -69.6728 -53.6925 -60.0536 PRESSAVG: 9474000 -23.1225 5.15088 5.9661 5.15087 24.5734 7.88147 5.9661 7.8815 7.5303 GPRESSAVG: 9474000 -23.3317 4.56 5.92605 5.30938 24.6287 8.37777 6.61274 7.91615 7.53638 TIMING: 9474000 CPU: 24882.6, 0.00255736/step Wall: 24882.6, 0.00255736/step, 0.373659 hours remaining, 210.578125 MB of memory in use. ENERGY: 9474000 664.5923 1910.8763 1857.3934 117.3610 -213361.7622 18404.2583 0.0000 0.0000 34644.0799 -155763.2010 299.9165 -190407.2810 -155667.9471 299.1027 102.5783 135.2734 562851.7692 2.9937 2.9444 PRESSURE: 9475000 79.5588 48.0944 -10.9044 48.0947 259.154 19.468 -10.9027 19.4668 25.6493 GPRESSURE: 9475000 137.015 75.657 -30.8747 4.2949 247.824 16.1566 62.5881 41.1494 69.9427 PRESSAVG: 9475000 -19.489 -3.47797 -12.3841 -3.47799 36.6463 7.52699 -12.3841 7.52695 -22.093 GPRESSAVG: 9475000 -19.5533 -3.48465 -12.1445 -3.26566 36.5197 7.44054 -12.9348 7.48469 -21.9943 TIMING: 9475000 CPU: 24885.2, 0.00256448/step Wall: 24885.2, 0.00256448/step, 0.373987 hours remaining, 210.578125 MB of memory in use. ENERGY: 9475000 633.5999 1903.7623 1823.1089 109.3664 -213054.3450 18339.2595 0.0000 0.0000 34520.0984 -155725.1496 298.8431 -190245.2479 -155633.3893 298.9189 121.4540 151.5939 563289.0518 -1.6452 -1.6759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9475000 WRITING COORDINATES TO RESTART FILE AT STEP 9475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9476000 -118.388 33.6856 137.806 33.6855 -230.994 78.0731 137.805 78.073 130.116 GPRESSURE: 9476000 -13.5756 43.39 204.278 39.847 -140.123 93.9824 -6.82244 33.8605 46.5342 PRESSAVG: 9476000 -24.2735 1.81163 1.95774 1.81163 21.9203 -8.35381 1.95776 -8.35379 7.93842 GPRESSAVG: 9476000 -24.1072 1.74824 2.23302 1.29106 21.671 -8.45958 1.54182 -8.16041 7.71172 TIMING: 9476000 CPU: 24887.9, 0.00265741/step Wall: 24887.9, 0.00265741/step, 0.386801 hours remaining, 210.578125 MB of memory in use. ENERGY: 9476000 638.4002 1893.8569 1821.0200 107.0319 -212887.4467 18051.8652 0.0000 0.0000 34565.6596 -155809.6129 299.2376 -190375.2725 -155719.2329 298.6530 -73.0887 -35.7214 563308.5702 1.8617 1.7585 LDB: ============= START OF LOAD BALANCING ============== 24891.9 LDB: ============== END OF LOAD BALANCING =============== 24891.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24891.9 LDB: ============= START OF LOAD BALANCING ============== 24892.1 LDB: Largest compute 5830 load 0.021765 is 18.2% of average load 0.119798 LDB: Average compute 0.001364 is 1.1% of average load 0.119798 LDB: TIME 24892.1 LOAD: AVG 0.119798 MAX 0.167152 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 24892.1 LOAD: AVG 0.119798 MAX 0.167152 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 24892.1 LOAD: AVG 0.119798 MAX 0.167152 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 24892.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24892.2 PRESSURE: 9477000 -224.58 -29.0437 242.088 -29.0442 -130.873 -76.1006 242.086 -76.0998 -190.107 GPRESSURE: 9477000 -140.654 -31.959 222.884 -61.9749 -137.84 -177.987 204.334 38.8405 -164.242 PRESSAVG: 9477000 23.6949 12.4515 49.2093 12.4516 -14.7911 6.43408 49.2093 6.43412 2.59482 GPRESSAVG: 9477000 23.5009 12.6488 49.6997 12.9674 -14.4564 6.09703 48.9666 6.47715 2.5885 TIMING: 9477000 CPU: 24890.4, 0.00256869/step Wall: 24890.4, 0.00256869/step, 0.373174 hours remaining, 210.066406 MB of memory in use. ENERGY: 9477000 631.0306 1835.5874 1843.4611 103.6733 -212683.4291 17920.8308 0.0000 0.0000 34734.5199 -155614.3261 300.6994 -190348.8460 -155521.7174 299.3533 -181.8533 -147.5788 562994.6127 3.8329 3.8776 PRESSURE: 9478000 45.0946 -8.93631 -90.451 -8.93726 -48.3124 74.9203 -90.4509 74.9203 -116.812 GPRESSURE: 9478000 86.7868 -103.474 -78.1328 59.4632 14.527 -37.748 -73.127 101.207 -121.408 PRESSAVG: 9478000 23.5308 19.2725 6.55278 19.2725 -0.209162 8.19776 6.55281 8.19781 -7.5165 GPRESSAVG: 9478000 23.8116 19.1302 6.23936 19.1486 -0.208819 8.62046 6.67375 7.76628 -7.54494 TIMING: 9478000 CPU: 24893, 0.00255212/step Wall: 24893, 0.00255212/step, 0.370057 hours remaining, 210.066406 MB of memory in use. ENERGY: 9478000 621.2909 1876.4161 1837.7228 115.4844 -212967.2354 18000.0346 0.0000 0.0000 34647.5445 -155868.7421 299.9465 -190516.2866 -155773.7425 299.0872 -40.0098 -6.6981 561530.5481 5.2684 5.3526 PRESSURE: 9479000 2.68646 -104.195 95.1677 -104.196 -11.8679 146.191 95.1669 146.19 -124.546 GPRESSURE: 9479000 0.909842 -94.1858 51.3321 -98.3827 -7.83532 206.747 85.7615 109.542 -22.009 PRESSAVG: 9479000 42.551 10.0826 -5.56553 10.0826 -8.40914 2.97008 -5.56554 2.97004 -16.6358 GPRESSAVG: 9479000 42.2404 10.0589 -5.68254 9.75952 -8.18704 3.1828 -5.41368 3.05623 -16.7154 TIMING: 9479000 CPU: 24895.5, 0.00255609/step Wall: 24895.5, 0.00255609/step, 0.369922 hours remaining, 210.066406 MB of memory in use. ENERGY: 9479000 643.1725 1896.4683 1832.0106 114.4911 -213029.6807 18131.1794 0.0000 0.0000 34821.8197 -155590.5393 301.4552 -190412.3590 -155500.4427 299.4014 -44.5758 -9.6448 560784.7198 5.8353 5.7793 PRESSURE: 9480000 -34.2678 -74.7445 -153.569 -74.7435 -125.938 240.855 -153.57 240.855 -325.69 GPRESSURE: 9480000 -28.8309 -51.9302 -160.729 27.4641 -127.756 201.162 -88.7884 255.628 -223.961 PRESSAVG: 9480000 44.3232 27.837 11.1553 27.8369 -25.3748 4.84437 11.1553 4.84439 -24.9397 GPRESSAVG: 9480000 44.7312 27.6842 11.1342 28.1401 -25.4455 4.90334 11.05 4.47825 -24.8978 TIMING: 9480000 CPU: 24898.1, 0.00255673/step Wall: 24898.1, 0.00255673/step, 0.369305 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9480000 621.4636 1898.5842 1833.9042 100.6911 -212974.7729 17994.3033 0.0000 0.0000 34466.5579 -156059.2684 298.3796 -190525.8263 -155968.1829 299.2841 -161.9654 -126.8492 562372.5203 -1.9971 -1.8707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9480000 WRITING COORDINATES TO RESTART FILE AT STEP 9480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24902.1 LDB: ============== END OF LOAD BALANCING =============== 24902.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24902.1 LDB: ============= START OF LOAD BALANCING ============== 24902.4 LDB: Largest compute 5785 load 0.020102 is 16.8% of average load 0.119864 LDB: Average compute 0.001371 is 1.1% of average load 0.119864 LDB: TIME 24902.4 LOAD: AVG 0.119864 MAX 0.169295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24902.4 LOAD: AVG 0.119864 MAX 0.169295 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 24902.4 LOAD: AVG 0.119864 MAX 0.169295 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 24902.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24902.4 PRESSURE: 9481000 196.826 267.689 -109.61 267.688 -162.643 152.526 -109.61 152.527 85.1552 GPRESSURE: 9481000 203.384 305.658 -109.232 252.071 -83.736 96.9222 -63.4742 222.221 91.4558 PRESSAVG: 9481000 -14.6589 25.3695 4.49138 25.3694 -6.99163 38.2584 4.49138 38.2584 21.6633 GPRESSAVG: 9481000 -14.6488 25.272 4.47083 25.8111 -6.8559 37.9403 4.3075 38.5763 21.6786 TIMING: 9481000 CPU: 24900.7, 0.00259487/step Wall: 24900.7, 0.00259487/step, 0.374094 hours remaining, 211.605469 MB of memory in use. ENERGY: 9481000 658.8978 1947.8218 1815.6724 105.8379 -213266.6374 18327.9214 0.0000 0.0000 34598.6608 -155811.8254 299.5233 -190410.4862 -155718.3156 298.6696 39.7794 70.3680 562779.3902 0.0043 0.0580 PRESSURE: 9482000 -244.173 57.8999 111.398 57.8997 223.425 -43.6049 111.397 -43.6038 55.669 GPRESSURE: 9482000 -173.702 115.68 66.799 62.5654 234.579 -140.333 118.686 56.4173 77.5712 PRESSAVG: 9482000 16.7949 11.6766 -8.15308 11.6766 -41.2773 -4.76696 -8.15308 -4.76694 32.8622 GPRESSAVG: 9482000 17.1301 11.8142 -8.46362 11.6168 -41.4275 -4.54439 -7.87235 -4.85876 32.8315 TIMING: 9482000 CPU: 24903.2, 0.00255444/step Wall: 24903.2, 0.00255444/step, 0.367556 hours remaining, 211.703125 MB of memory in use. ENERGY: 9482000 648.5111 1857.1028 1845.4234 109.3081 -213299.1562 18187.1842 0.0000 0.0000 34826.5723 -155825.0543 301.4963 -190651.6267 -155727.9888 299.1252 11.6404 46.1495 560546.2748 2.7933 2.8447 PRESSURE: 9483000 267.232 151.263 45.923 151.263 9.97808 162.253 45.9232 162.25 -32.9848 GPRESSURE: 9483000 317.692 133.231 58.2037 146.341 100.295 129.62 98.2285 160.039 -64.5958 PRESSAVG: 9483000 -17.7119 -20.7488 0.862817 -20.7488 30.5634 -1.1528 0.86279 -1.15281 21.8942 GPRESSAVG: 9483000 -17.8498 -20.7337 1.23301 -20.7843 30.6713 -1.28766 0.768296 -0.929417 21.9146 TIMING: 9483000 CPU: 24905.8, 0.00255262/step Wall: 24905.8, 0.00255262/step, 0.366585 hours remaining, 211.726562 MB of memory in use. ENERGY: 9483000 636.3837 1887.8051 1840.5289 109.4783 -213278.6851 18335.4074 0.0000 0.0000 34800.3590 -155668.7228 301.2694 -190469.0818 -155567.8515 299.2874 81.4086 117.7969 560692.3986 11.5819 11.5787 PRESSURE: 9484000 -163.822 -64.057 -96.621 -64.0575 187.233 -98.6471 -96.6214 -98.6486 206.681 GPRESSURE: 9484000 -125.674 -65.6087 -34.6895 -120.864 210.365 -68.9557 -115.548 -52.3596 238.489 PRESSAVG: 9484000 -32.2692 11.4548 13.1151 11.4548 34.5817 17.3025 13.1151 17.3025 3.35122 GPRESSAVG: 9484000 -32.4479 11.4441 13.0172 11.8078 34.5633 17.4565 13.1149 17.1417 3.37714 TIMING: 9484000 CPU: 24908.4, 0.00256007/step Wall: 24908.4, 0.00256007/step, 0.366944 hours remaining, 211.726562 MB of memory in use. ENERGY: 9484000 700.4291 1882.8298 1852.6961 119.7987 -213185.6427 18452.8685 0.0000 0.0000 34508.6953 -155668.3251 298.7444 -190177.0204 -155574.2971 299.2154 76.6972 107.7268 560953.1045 1.8879 1.8308 LDB: ============= START OF LOAD BALANCING ============== 24912.4 LDB: ============== END OF LOAD BALANCING =============== 24912.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24912.4 LDB: ============= START OF LOAD BALANCING ============== 24912.6 LDB: Largest compute 5785 load 0.021998 is 18.4% of average load 0.119781 LDB: Average compute 0.001368 is 1.1% of average load 0.119781 LDB: TIME 24912.6 LOAD: AVG 0.119781 MAX 0.169248 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.062 MB LDB: TIME 24912.6 LOAD: AVG 0.119781 MAX 0.169248 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.062 MB LDB: TIME 24912.6 LOAD: AVG 0.119781 MAX 0.169248 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24912.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24912.6 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9485000 WRITING COORDINATES TO RESTART FILE AT STEP 9485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9485000 174.029 88.4921 -64.5178 88.4933 -175.698 -22.7145 -64.518 -22.7147 -15.7863 GPRESSURE: 9485000 128.41 156.663 136.811 40.0894 -103.282 -70.9845 -185.817 7.58494 46.3419 PRESSAVG: 9485000 17.3792 -23.8477 -29.3004 -23.8477 5.59546 -36.4059 -29.3005 -36.4059 -15.9522 GPRESSAVG: 9485000 17.3038 -23.9 -28.9634 -23.8558 5.56575 -36.3537 -29.2493 -36.5097 -16.0658 TIMING: 9485000 CPU: 24911.7, 0.00336238/step Wall: 24911.7, 0.00336238/step, 0.481007 hours remaining, 211.078125 MB of memory in use. ENERGY: 9485000 621.1388 1878.5579 1823.7434 102.1364 -212839.6763 18117.1475 0.0000 0.0000 34485.8331 -155811.1193 298.5465 -190296.9524 -155713.9640 299.1451 -5.8183 23.8233 563150.1014 2.3408 2.2679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9485000 PRESSURE: 9486000 105.653 110.029 49.3258 110.028 -242.173 -45.9181 49.3266 -45.9158 -83.5631 GPRESSURE: 9486000 101.84 214.792 -26.8187 93.0482 -134.29 58.2701 40.5941 -79.7619 -91.926 PRESSAVG: 9486000 7.64585 8.80384 23.5012 8.80382 -32.1725 9.72442 23.5012 9.72443 20.6967 GPRESSAVG: 9486000 7.50749 8.81999 22.7573 8.63879 -32.015 9.55085 23.5586 9.97924 20.8385 TIMING: 9486000 CPU: 24914.3, 0.00257459/step Wall: 24914.3, 0.00257459/step, 0.367595 hours remaining, 211.078125 MB of memory in use. ENERGY: 9486000 653.3724 1901.2542 1816.0079 104.4598 -213540.6880 18373.0576 0.0000 0.0000 34676.6132 -156015.9229 300.1981 -190692.5361 -155920.0395 298.7610 -73.3609 -41.4586 563734.5238 -1.2766 -1.2230 PRESSURE: 9487000 72.9945 16.4777 -133.896 16.4785 179.474 -0.656746 -133.896 -0.656169 -51.8912 GPRESSURE: 9487000 106.43 -25.3745 -42.4981 17.8544 212.892 49.3617 -151.504 -95.9448 -14.6473 PRESSAVG: 9487000 51.829 2.80734 -7.95594 2.80731 -30.7169 -20.5026 -7.95593 -20.5026 -4.57811 GPRESSAVG: 9487000 52.008 2.48106 -7.34244 2.83202 -30.9742 -19.8899 -8.14102 -21.0887 -4.64433 TIMING: 9487000 CPU: 24916.9, 0.00255703/step Wall: 24916.9, 0.00255703/step, 0.364376 hours remaining, 211.078125 MB of memory in use. ENERGY: 9487000 629.3400 1898.4430 1834.2408 109.3609 -213100.7743 18320.0249 0.0000 0.0000 34380.3812 -155928.9835 297.6336 -190309.3647 -155838.9611 298.8881 66.8590 101.5580 562162.1435 5.5113 5.4631 PRESSURE: 9488000 -177.699 -17.825 -31.1085 -17.825 -81.4525 44.9541 -31.1095 44.9532 79.3627 GPRESSURE: 9488000 -164.933 17.7767 -63.6355 -56.5042 -45.7431 -18.3956 -61.4046 77.1169 124.984 PRESSAVG: 9488000 5.5605 -15.0613 -1.11572 -15.0613 -21.5394 0.062142 -1.11572 0.0621524 10.1273 GPRESSAVG: 9488000 5.44283 -14.6718 -1.05388 -15.3364 -21.6246 -0.476216 -0.945203 0.180837 10.1672 TIMING: 9488000 CPU: 24919.4, 0.00255671/step Wall: 24919.4, 0.00255671/step, 0.363621 hours remaining, 211.078125 MB of memory in use. ENERGY: 9488000 591.4327 1894.5263 1823.3488 96.5933 -212268.1219 18043.1141 0.0000 0.0000 34434.0967 -155385.0100 298.0986 -189819.1067 -155296.3545 299.7755 -59.9296 -28.5642 564685.2173 -1.9505 -2.0049 LDB: ============= START OF LOAD BALANCING ============== 24923.4 LDB: ============== END OF LOAD BALANCING =============== 24923.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24923.4 LDB: ============= START OF LOAD BALANCING ============== 24923.7 LDB: Largest compute 5785 load 0.021339 is 17.8% of average load 0.119706 LDB: Average compute 0.001368 is 1.1% of average load 0.119706 LDB: TIME 24923.7 LOAD: AVG 0.119706 MAX 0.168331 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 24923.7 LOAD: AVG 0.119706 MAX 0.168331 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: TIME 24923.7 LOAD: AVG 0.119706 MAX 0.168331 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: ============== END OF LOAD BALANCING =============== 24923.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24923.7 PRESSURE: 9489000 70.8605 -58.1398 -190.132 -58.1391 -174.648 29.0223 -190.132 29.0225 -120.353 GPRESSURE: 9489000 137.139 -42.3558 -164.486 -2.16717 -119.933 -2.41475 -261.737 51.6446 -135.714 PRESSAVG: 9489000 8.01558 -5.32362 -23.0243 -5.32357 23.3991 35.1306 -23.0243 35.1306 -6.04738 GPRESSAVG: 9489000 7.93066 -5.08941 -22.9569 -5.08074 23.5797 35.1337 -22.9601 35.2387 -6.2103 TIMING: 9489000 CPU: 24922, 0.00257529/step Wall: 24922, 0.00257529/step, 0.365547 hours remaining, 210.582031 MB of memory in use. ENERGY: 9489000 605.6649 1874.3398 1823.7511 100.2054 -212716.2213 18018.4302 0.0000 0.0000 34761.5343 -155532.2956 300.9333 -190293.8299 -155439.0627 300.2432 -74.7135 -39.5025 561347.4169 8.4558 8.4333 PRESSURE: 9490000 189.089 181.728 201.109 181.728 -136.026 85.7436 201.108 85.7427 -0.387771 GPRESSURE: 9490000 165.057 103.424 152.992 156.643 -63.9368 20.484 177.632 99.4307 61.6095 PRESSAVG: 9490000 9.5629 4.30225 11.0153 4.30224 -18.3437 35.746 11.0153 35.7461 13.698 GPRESSAVG: 9490000 9.58426 3.64032 10.5657 4.04333 -18.5069 35.3872 11.2493 35.5305 13.6846 TIMING: 9490000 CPU: 24924.6, 0.00256473/step Wall: 24924.6, 0.00256473/step, 0.363337 hours remaining, 210.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9490000 665.5640 1864.7141 1815.3744 116.4366 -213011.4066 18068.0755 0.0000 0.0000 34836.2863 -155644.9557 301.5804 -190481.2421 -155541.2745 300.0875 17.5584 54.2432 559166.5294 1.6391 1.5873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9490000 WRITING COORDINATES TO RESTART FILE AT STEP 9490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9491000 -195.851 145.095 89.0002 145.094 -153.189 95.0879 89.001 95.089 22.5374 GPRESSURE: 9491000 -154.003 149.526 43.9728 229.37 -117.977 59.157 118.107 134.885 44.4417 PRESSAVG: 9491000 -22.4668 -3.64154 2.80863 -3.64155 24.3676 3.93798 2.80865 3.93797 2.86003 GPRESSAVG: 9491000 -22.3915 -3.30625 3.18375 -3.62771 24.4398 4.3434 2.70995 4.00007 2.82442 TIMING: 9491000 CPU: 24927.3, 0.00270429/step Wall: 24927.3, 0.00270429/step, 0.382357 hours remaining, 210.785156 MB of memory in use. ENERGY: 9491000 626.6699 1904.4451 1823.7362 122.7220 -212909.5488 18085.0371 0.0000 0.0000 34261.2654 -156085.6731 296.6024 -190346.9385 -155997.1488 299.6720 -108.8343 -75.8462 563211.4589 1.5869 1.6243 PRESSURE: 9492000 -310.364 117.498 29.503 117.497 -137.38 16.3582 29.5032 16.3586 -226.822 GPRESSURE: 9492000 -249.116 52.6047 79.6207 185.54 -142.346 77.5665 18.0411 -88.9251 -184.729 PRESSAVG: 9492000 -34.8532 33.8846 10.4571 33.8846 11.3129 34.7345 10.4571 34.7345 9.21521 GPRESSAVG: 9492000 -34.7864 33.5293 10.7184 33.9013 11.036 34.8055 10.6042 34.627 9.51768 TIMING: 9492000 CPU: 24929.8, 0.00255766/step Wall: 24929.8, 0.00255766/step, 0.360914 hours remaining, 210.785156 MB of memory in use. ENERGY: 9492000 627.4590 1872.6130 1840.5414 97.2759 -212862.6993 17876.2641 0.0000 0.0000 34343.7157 -156204.8302 297.3162 -190548.5459 -156112.6035 297.7141 -224.8552 -192.0640 562641.4637 -4.7750 -4.7443 LDB: ============= START OF LOAD BALANCING ============== 24933.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24933.8 LDB: =============== DONE WITH MIGRATION ================ 24933.8 LDB: ============= START OF LOAD BALANCING ============== 24934.1 LDB: Largest compute 5796 load 0.021086 is 17.6% of average load 0.119769 LDB: Average compute 0.001373 is 1.1% of average load 0.119769 LDB: TIME 24934.1 LOAD: AVG 0.119769 MAX 0.165281 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.812 MB LDB: TIME 24934.1 LOAD: AVG 0.119769 MAX 0.165281 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: TIME 24934.1 LOAD: AVG 0.119769 MAX 0.165281 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: ============== END OF LOAD BALANCING =============== 24934.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24934.1 PRESSURE: 9493000 -162.463 0.1706 106.076 0.171532 -74.6975 125.277 106.075 125.279 106.029 GPRESSURE: 9493000 -108.935 7.28449 82.8176 -36.4994 -40.1955 62.5296 250.321 123.51 119.787 PRESSAVG: 9493000 46.3927 -27.301 23.1618 -27.301 -8.27821 -23.0774 23.1618 -23.0774 -20.3004 GPRESSAVG: 9493000 46.0472 -27.4441 22.9997 -27.568 -7.70319 -23.408 23.0052 -22.6543 -20.5757 TIMING: 9493000 CPU: 24932.4, 0.00256968/step Wall: 24932.4, 0.00256968/step, 0.361897 hours remaining, 211.085938 MB of memory in use. ENERGY: 9493000 651.4965 1904.0086 1827.9623 112.4564 -212573.3241 17935.2929 0.0000 0.0000 34552.5217 -155589.5857 299.1238 -190142.1074 -155489.9811 298.7931 -43.7108 -9.7812 561519.0365 5.9380 5.9227 PRESSURE: 9494000 -155.354 -74.3398 -20.66 -74.3391 -116.742 -89.8312 -20.6594 -89.8312 -108.921 GPRESSURE: 9494000 -70.9392 -101.444 8.44951 -48.1861 -189.464 -49.9215 -23.8601 -133.462 -19.3176 PRESSAVG: 9494000 -17.6563 -4.65769 -10.0569 -4.6577 19.7515 -9.37171 -10.0569 -9.37166 11.7313 GPRESSAVG: 9494000 -17.6274 -4.57134 -9.77412 -4.50952 19.3669 -9.08701 -10.031 -9.47409 12.0187 TIMING: 9494000 CPU: 24934.9, 0.00256263/step Wall: 24934.9, 0.00256263/step, 0.360192 hours remaining, 211.285156 MB of memory in use. ENERGY: 9494000 638.6918 1879.4703 1833.1081 127.6897 -212353.2042 17894.2898 0.0000 0.0000 34459.4156 -155520.5389 298.3178 -189979.9546 -155424.5596 299.1553 -127.0057 -93.2402 563952.0162 4.6088 4.5861 PRESSURE: 9495000 43.7189 137.96 -31.6892 137.96 16.5218 19.4338 -31.6898 19.4339 -157.156 GPRESSURE: 9495000 114.12 151.548 -37.9274 121.974 58.9783 8.40494 -16.2747 -22.7324 -171.387 PRESSAVG: 9495000 26.9843 14.1216 -17.0595 14.1216 -14.5297 6.20692 -17.0594 6.20695 -23.5482 GPRESSAVG: 9495000 26.897 14.3592 -17.3366 13.9745 -14.0714 6.37003 -16.6082 5.67051 -23.9052 TIMING: 9495000 CPU: 24937.5, 0.0025602/step Wall: 24937.5, 0.0025602/step, 0.35914 hours remaining, 211.285156 MB of memory in use. ENERGY: 9495000 637.0102 1891.1088 1818.2889 114.0088 -212798.1806 18416.5391 0.0000 0.0000 34431.8231 -155489.4017 298.0789 -189921.2248 -155400.3270 299.8212 -32.3051 0.5705 565135.6316 -3.6979 -3.6932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9495000 WRITING COORDINATES TO RESTART FILE AT STEP 9495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9496000 213.85 -246.016 -36.815 -246.016 198.651 85.5795 -36.8137 85.5791 48.0621 GPRESSURE: 9496000 225.857 -204.57 9.26769 -230.683 274.962 81.6995 -119.288 42.1716 62.3878 PRESSAVG: 9496000 44.2756 -22.4047 -37.4671 -22.4047 -34.8766 -21.7375 -37.4671 -21.7374 -20.0829 GPRESSAVG: 9496000 43.9201 -22.4053 -37.2816 -22.6151 -34.6187 -21.9977 -37.9338 -21.5871 -19.9933 TIMING: 9496000 CPU: 24940.1, 0.0025774/step Wall: 24940.1, 0.0025774/step, 0.360836 hours remaining, 211.410156 MB of memory in use. ENERGY: 9496000 632.1329 1882.9288 1812.8817 105.9842 -213139.2730 18543.4310 0.0000 0.0000 34620.4428 -155541.4715 299.7118 -190161.9144 -155445.8976 299.4885 153.5211 187.7356 563218.7228 -3.5613 -3.5640 LDB: ============= START OF LOAD BALANCING ============== 24944.1 LDB: ============== END OF LOAD BALANCING =============== 24944.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24944.1 LDB: ============= START OF LOAD BALANCING ============== 24944.4 LDB: Largest compute 5796 load 0.021030 is 17.6% of average load 0.119782 LDB: Average compute 0.001373 is 1.1% of average load 0.119782 LDB: TIME 24944.4 LOAD: AVG 0.119782 MAX 0.164109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.105 MB LDB: TIME 24944.4 LOAD: AVG 0.119782 MAX 0.164109 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.105 MB LDB: TIME 24944.4 LOAD: AVG 0.119782 MAX 0.164109 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.105 MB LDB: ============== END OF LOAD BALANCING =============== 24944.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24944.4 PRESSURE: 9497000 -20.6432 -117.668 -92.5934 -117.668 112.049 44.6178 -92.5927 44.6171 -136.519 GPRESSURE: 9497000 43.6497 -150.295 -80.3908 -52.4093 134.051 83.6395 -84.5374 -68.5944 -132.844 PRESSAVG: 9497000 21.9671 -31.2847 -7.30754 -31.2847 -4.81223 -3.38686 -7.30757 -3.3869 -15.9984 GPRESSAVG: 9497000 22.1961 -31.2979 -7.55014 -30.9677 -5.16138 -3.25061 -6.89042 -3.20904 -15.897 TIMING: 9497000 CPU: 24942.7, 0.00256981/step Wall: 24942.7, 0.00256981/step, 0.35906 hours remaining, 210.394531 MB of memory in use. ENERGY: 9497000 596.5448 1910.9066 1827.6383 121.9481 -212607.9749 18092.4087 0.0000 0.0000 34544.5479 -155513.9805 299.0548 -190058.5284 -155413.3378 300.1498 -15.0378 14.9522 562176.3997 0.3855 0.3792 PRESSURE: 9498000 -1.28061 -76.5287 -48.4468 -76.5283 79.2066 3.87872 -48.4479 3.87935 -64.6997 GPRESSURE: 9498000 -2.26568 -55.4911 -22.7607 -11.2447 97.0367 -65.2321 -77.6952 81.4191 9.80096 PRESSAVG: 9498000 28.0843 -22.7167 -4.96256 -22.7167 -15.2116 12.6419 -4.9626 12.642 2.21496 GPRESSAVG: 9498000 28.3267 -22.7063 -4.43486 -22.3639 -15.1612 12.3898 -5.01172 12.9924 2.13819 TIMING: 9498000 CPU: 24945.2, 0.00255505/step Wall: 24945.2, 0.00255505/step, 0.356288 hours remaining, 210.394531 MB of memory in use. ENERGY: 9498000 657.3660 1863.8946 1848.8670 108.7974 -212702.4151 18238.7198 0.0000 0.0000 34487.4640 -155497.3064 298.5606 -189984.7704 -155408.1101 300.5693 4.4087 34.8573 562914.2646 5.0292 5.1012 PRESSURE: 9499000 -115.646 -61.1743 150.015 -61.1746 -82.0713 -51.2355 150.016 -51.2351 -107.202 GPRESSURE: 9499000 -88.8726 -70.7456 223.655 -74.7699 -79.65 -0.129729 68.4544 -160.554 -41.7743 PRESSAVG: 9499000 7.88737 -10.3145 -23.7676 -10.3144 0.699968 12.193 -23.7676 12.1931 15.6472 GPRESSAVG: 9499000 7.57338 -10.1245 -24.2339 -10.4455 0.860279 12.6739 -23.943 11.9746 15.5126 TIMING: 9499000 CPU: 24947.8, 0.00255062/step Wall: 24947.8, 0.00255062/step, 0.354962 hours remaining, 210.394531 MB of memory in use. ENERGY: 9499000 627.0099 1927.0081 1799.9933 120.6539 -212379.4474 17990.7749 0.0000 0.0000 34504.6217 -155409.3856 298.7092 -189914.0074 -155318.7550 299.8278 -101.6396 -70.0990 564864.1599 8.0782 7.9821 PRESSURE: 9500000 -86.9197 118.833 -92.6837 118.832 -164.641 -38.4792 -92.6837 -38.4809 -35.5236 GPRESSURE: 9500000 -56.9039 150.75 -57.7136 51.0814 -84.8524 -51.5902 -118.489 5.01309 -39.0484 PRESSAVG: 9500000 0.204366 -16.674 -21.005 -16.674 -2.49368 -5.28114 -21.005 -5.28116 9.79702 GPRESSAVG: 9500000 0.338775 -17.2867 -20.6276 -16.3873 -2.74045 -5.66373 -20.9701 -5.29764 9.98268 TIMING: 9500000 CPU: 24950.3, 0.00254678/step Wall: 24950.3, 0.00254678/step, 0.353719 hours remaining, 210.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9500000 670.9644 1912.4144 1830.6437 121.4856 -212305.9353 17971.1642 0.0000 0.0000 34634.0339 -155165.2292 299.8295 -189799.2631 -155068.0523 300.0051 -95.6947 -60.2682 563890.5193 2.5026 2.5270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9500000 WRITING COORDINATES TO RESTART FILE AT STEP 9500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24954.3 LDB: ============== END OF LOAD BALANCING =============== 24954.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24954.3 LDB: ============= START OF LOAD BALANCING ============== 24954.6 LDB: Largest compute 5796 load 0.019727 is 16.5% of average load 0.119772 LDB: Average compute 0.001372 is 1.1% of average load 0.119772 LDB: TIME 24954.6 LOAD: AVG 0.119772 MAX 0.162496 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 24954.6 LOAD: AVG 0.119772 MAX 0.162496 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.711 MB LDB: TIME 24954.6 LOAD: AVG 0.119772 MAX 0.162496 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24954.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24954.6 PRESSURE: 9501000 95.2236 -139.857 -93.8739 -139.857 199.769 -47.2874 -93.874 -47.2874 -39.8049 GPRESSURE: 9501000 141.953 -142.718 -70.3253 -81.8603 187.988 -77.0956 -38.5523 -56.5521 12.8595 PRESSAVG: 9501000 -0.260338 4.28032 -3.41887 4.28028 -17.2905 1.87015 -3.41891 1.87021 11.9596 GPRESSAVG: 9501000 -0.352115 4.77495 -3.12877 3.86469 -16.9797 1.83999 -3.43562 1.82649 11.7439 TIMING: 9501000 CPU: 24952.9, 0.0025809/step Wall: 24952.9, 0.0025809/step, 0.357742 hours remaining, 211.109375 MB of memory in use. ENERGY: 9501000 669.5782 1856.6057 1841.6141 113.9615 -213008.7801 18384.4594 0.0000 0.0000 34840.9835 -155301.5778 301.6211 -190142.5612 -155203.4252 300.7992 85.0627 114.2667 562850.4605 -1.8637 -1.8626 PRESSURE: 9502000 -96.8032 69.54 153.617 69.5399 -147.836 -116.091 153.617 -116.092 -36.4653 GPRESSURE: 9502000 -66.9412 74.6345 2.87823 46.6485 -104.631 -102.014 163.03 -114.806 -23.9073 PRESSAVG: 9502000 2.07833 30.0267 37.066 30.0267 -22.2902 -30.1442 37.0661 -30.1442 19.3018 GPRESSAVG: 9502000 2.11229 30.2452 36.6708 29.8329 -22.1425 -30.0102 37.0205 -30.4267 19.2675 TIMING: 9502000 CPU: 24955.4, 0.00254935/step Wall: 24955.4, 0.00254935/step, 0.35266 hours remaining, 211.109375 MB of memory in use. ENERGY: 9502000 658.1065 1876.5410 1818.0171 108.1639 -212740.8941 18176.1260 0.0000 0.0000 34679.5057 -155424.4338 300.2231 -190103.9395 -155330.7392 300.2478 -93.7016 -65.1599 563494.0974 -0.3034 -0.2542 PRESSURE: 9503000 -131.06 113.311 -113.93 113.311 82.1909 18.1488 -113.929 18.1498 -182.178 GPRESSURE: 9503000 -106 137.413 -119.558 158.75 63.639 -33.2645 49.2421 -16.4669 -92.952 PRESSAVG: 9503000 -31.0409 -21.8012 -4.66349 -21.8012 57.2805 21.929 -4.66353 21.929 -10.8795 GPRESSAVG: 9503000 -31.0609 -21.5315 -4.71296 -21.4793 57.3728 21.7076 -4.22259 21.9104 -11.2321 TIMING: 9503000 CPU: 24958, 0.00254193/step Wall: 24958, 0.00254193/step, 0.350927 hours remaining, 211.109375 MB of memory in use. ENERGY: 9503000 618.7279 1870.2697 1833.1795 95.7330 -212794.0195 17902.2523 0.0000 0.0000 34732.5049 -155741.3522 300.6820 -190473.8571 -155646.2541 300.0576 -77.0156 -45.1045 561689.8660 5.1200 5.0266 PRESSURE: 9504000 -52.716 -74.7668 -30.3232 -74.7673 -294.383 63.0667 -30.3233 63.0659 -69.6183 GPRESSURE: 9504000 -37.9746 -72.8004 -90.1082 -122.62 -235.415 51.3287 -64.9801 38.8064 -61.089 PRESSAVG: 9504000 6.58272 2.16842 -13.1492 2.16846 0.640171 -4.90775 -13.1492 -4.90781 -16.829 GPRESSAVG: 9504000 6.3644 1.60355 -12.7333 2.20578 0.7095 -5.44381 -13.859 -4.41027 -16.5221 TIMING: 9504000 CPU: 24960.5, 0.0025487/step Wall: 24960.5, 0.0025487/step, 0.351154 hours remaining, 211.109375 MB of memory in use. ENERGY: 9504000 645.5270 1883.8765 1798.8111 87.7032 -212618.4401 17933.5399 0.0000 0.0000 34507.8896 -155761.0928 298.7375 -190268.9824 -155665.3258 299.0890 -138.9057 -111.4929 562774.2064 -3.2020 -3.1494 LDB: ============= START OF LOAD BALANCING ============== 24964.5 LDB: ============== END OF LOAD BALANCING =============== 24964.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24964.5 LDB: ============= START OF LOAD BALANCING ============== 24964.8 LDB: Largest compute 5796 load 0.020418 is 17.0% of average load 0.119796 LDB: Average compute 0.001366 is 1.1% of average load 0.119796 LDB: TIME 24964.8 LOAD: AVG 0.119796 MAX 0.164464 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.117 MB LDB: TIME 24964.8 LOAD: AVG 0.119796 MAX 0.164464 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.32 MB LDB: TIME 24964.8 LOAD: AVG 0.119796 MAX 0.164464 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24964.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24964.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9505000 WRITING COORDINATES TO RESTART FILE AT STEP 9505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9505000 311.787 -108.301 -39.232 -108.301 89.1606 46.2227 -39.2319 46.223 -143.184 GPRESSURE: 9505000 315.846 -84.1301 -44.3716 -73.4102 171.207 102.051 28.5913 -77.215 -129.93 PRESSAVG: 9505000 8.66958 16.1294 24.708 16.1294 3.9432 22.6878 24.708 22.6878 -13.2559 GPRESSAVG: 9505000 8.69902 16.2408 24.5525 16.1594 3.77903 22.6422 24.563 22.5374 -13.1449 TIMING: 9505000 CPU: 24963.2, 0.00265527/step Wall: 24963.2, 0.00265527/step, 0.3651 hours remaining, 210.085938 MB of memory in use. ENERGY: 9505000 671.9510 1925.3051 1817.7064 112.5191 -213232.0830 18379.8182 0.0000 0.0000 34516.4307 -155808.3524 298.8114 -190324.7831 -155714.6256 298.7123 85.9212 119.0410 561670.0173 -0.2144 -0.2223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9505000 PRESSURE: 9506000 -15.7667 -1.79564 -21.1549 -1.79459 -6.59851 218.63 -21.1556 218.63 208.97 GPRESSURE: 9506000 79.9009 -88.4453 -1.29611 -45.5193 -12.5112 161.21 -13.8443 168.171 212.483 PRESSAVG: 9506000 -33.437 5.41039 9.19562 5.41042 13.8722 7.88138 9.19562 7.88139 6.72024 GPRESSAVG: 9506000 -33.5495 5.21193 8.89696 4.90775 14.0421 8.0525 9.89565 7.84484 6.96436 TIMING: 9506000 CPU: 24965.7, 0.00255282/step Wall: 24965.7, 0.00255282/step, 0.350304 hours remaining, 210.085938 MB of memory in use. ENERGY: 9506000 608.5365 1877.4825 1858.0247 110.6466 -213147.4707 18242.7462 0.0000 0.0000 34536.7108 -155913.3233 298.9870 -190450.0341 -155813.4747 298.7531 62.2016 93.2908 560694.0795 -4.2815 -4.1810 PRESSURE: 9507000 74.0767 -175.581 -49.1404 -175.579 -181.073 40.6516 -49.1409 40.6513 150.17 GPRESSURE: 9507000 114.293 -178.748 -49.4713 -198.473 -100.043 48.5422 -45.0908 -15.6442 118.526 PRESSAVG: 9507000 18.6221 -0.0411487 33.5859 -0.0411339 -13.166 -11.5517 33.5859 -11.5517 5.97338 GPRESSAVG: 9507000 18.8412 0.649214 34.1918 -0.0328672 -13.3432 -11.4596 33.1276 -11.5299 5.97528 TIMING: 9507000 CPU: 24968.3, 0.00255164/step Wall: 24968.3, 0.00255164/step, 0.349432 hours remaining, 210.171875 MB of memory in use. ENERGY: 9507000 611.3081 1881.5403 1837.7789 103.9777 -213194.5537 18297.4379 0.0000 0.0000 34390.4323 -156072.0785 297.7206 -190462.5108 -155974.8509 298.5310 14.3913 44.2588 562910.3424 3.8098 3.8244 PRESSURE: 9508000 365.857 -35.8122 93.4495 -35.8121 -225.074 -109.138 93.4495 -109.139 -154.053 GPRESSURE: 9508000 332.023 28.7223 101.49 -51.7641 -162.388 -213.796 74.5881 -37.5583 -98.0592 PRESSAVG: 9508000 26.853 -12.4142 -10.1335 -12.4142 -21.8908 -7.72158 -10.1335 -7.72161 -9.41356 GPRESSAVG: 9508000 26.7603 -12.6232 -10.3878 -12.3115 -21.7852 -7.90447 -10.3391 -7.9514 -9.37463 TIMING: 9508000 CPU: 24970.8, 0.0025553/step Wall: 24970.8, 0.0025553/step, 0.349225 hours remaining, 210.171875 MB of memory in use. ENERGY: 9508000 633.2213 1907.7767 1808.0513 109.3760 -213223.1871 18110.7325 0.0000 0.0000 34615.5205 -156038.5088 299.6692 -190654.0293 -155943.3768 299.3057 -4.4233 23.8584 561151.2516 -1.4838 -1.4665 LDB: ============= START OF LOAD BALANCING ============== 24974.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24974.9 LDB: =============== DONE WITH MIGRATION ================ 24974.9 LDB: ============= START OF LOAD BALANCING ============== 24975.1 LDB: Largest compute 5796 load 0.021387 is 17.9% of average load 0.119772 LDB: Average compute 0.001373 is 1.1% of average load 0.119772 LDB: TIME 24975.1 LOAD: AVG 0.119772 MAX 0.162141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 24975.1 LOAD: AVG 0.119772 MAX 0.162141 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.988 MB LDB: TIME 24975.1 LOAD: AVG 0.119772 MAX 0.162141 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.988 MB LDB: ============== END OF LOAD BALANCING =============== 24975.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24975.1 PRESSURE: 9509000 46.8544 31.4603 58.3985 31.46 -254.64 -49.4784 58.3992 -49.4776 43.569 GPRESSURE: 9509000 66.2836 119.924 -130.33 22.1682 -232.818 40.644 159.605 -66.2939 101.669 PRESSAVG: 9509000 -10.8888 23.9381 4.90901 23.9381 -14.8724 -3.53644 4.90904 -3.53648 30.3725 GPRESSAVG: 9509000 -11.0521 23.4314 4.87411 23.9935 -15.1136 -3.03254 5.14656 -3.75474 30.7447 TIMING: 9509000 CPU: 24973.4, 0.00256654/step Wall: 24973.4, 0.00256654/step, 0.350047 hours remaining, 211.347656 MB of memory in use. ENERGY: 9509000 617.1490 1865.9328 1853.0195 107.0711 -213242.6044 18239.2888 0.0000 0.0000 34640.8883 -155919.2549 299.8888 -190560.1432 -155829.1191 298.8181 -54.7389 -21.6217 561573.3401 1.5371 1.5263 PRESSURE: 9510000 -251.944 -110.195 -115.949 -110.194 -172.003 -124.596 -115.949 -124.596 194.908 GPRESSURE: 9510000 -255.594 -198.385 -85.4965 -43.0089 -124.856 -117.377 -67.4493 -148.31 252.628 PRESSAVG: 9510000 -17.6356 -3.0739 -15.0584 -3.07389 -47.1838 19.6226 -15.0584 19.6225 57.8529 GPRESSAVG: 9510000 -17.4098 -2.51498 -14.6922 -3.2949 -47.3817 18.9461 -15.3311 20.0106 57.75 TIMING: 9510000 CPU: 24976, 0.00255206/step Wall: 24976, 0.00255206/step, 0.347363 hours remaining, 211.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9510000 634.5874 1911.3444 1813.1358 116.7133 -213218.8335 18170.3148 0.0000 0.0000 34610.0814 -155962.6564 299.6221 -190572.7378 -155871.4820 298.3400 -76.3467 -42.6073 561455.4399 -2.3221 -2.3472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9510000 WRITING COORDINATES TO RESTART FILE AT STEP 9510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9511000 -375.339 -116.493 12.4552 -116.493 -68.4886 -47.8271 12.455 -47.8261 -47.0075 GPRESSURE: 9511000 -345.133 -134.153 -70.6838 -104.283 -10.8684 35.4348 131.74 -39.9188 -37.6709 PRESSAVG: 9511000 28.9085 -23.7364 -37.6276 -23.7364 -55.2365 -21.1697 -37.6276 -21.1697 39.4669 GPRESSAVG: 9511000 28.4854 -24.1487 -38.169 -23.4077 -54.9498 -21.2974 -37.2023 -21.2653 39.5052 TIMING: 9511000 CPU: 24978.6, 0.00261937/step Wall: 24978.6, 0.00261937/step, 0.355797 hours remaining, 211.417969 MB of memory in use. ENERGY: 9511000 634.1819 1927.7268 1839.4648 104.8337 -212998.8512 18066.9051 0.0000 0.0000 34454.0854 -155971.6535 298.2717 -190425.7388 -155873.8157 298.6544 -163.6118 -131.2241 562476.7768 4.3796 4.3469 PRESSURE: 9512000 -73.3419 63.0505 -125.344 63.0501 -91.3085 -69.0222 -125.344 -69.0219 -124.963 GPRESSURE: 9512000 11.346 1.09055 -34.2044 63.2643 -91.9029 -109.42 -166.696 -13.2291 -112.815 PRESSAVG: 9512000 -23.0448 -6.7747 -4.04469 -6.77467 29.3408 -14.8048 -4.04473 -14.8047 0.942619 GPRESSAVG: 9512000 -22.5797 -6.57035 -3.83213 -6.70682 28.9537 -14.6084 -3.83469 -14.8814 0.880138 TIMING: 9512000 CPU: 24981.1, 0.00255365/step Wall: 24981.1, 0.00255365/step, 0.346162 hours remaining, 211.417969 MB of memory in use. ENERGY: 9512000 617.0175 1918.6983 1844.9399 90.0266 -212761.8747 18105.5087 0.0000 0.0000 34403.8489 -155781.8349 297.8368 -190185.6838 -155689.6110 298.8258 -96.5377 -64.4571 562481.8973 2.4129 2.4180 LDB: ============= START OF LOAD BALANCING ============== 24985.1 LDB: ============== END OF LOAD BALANCING =============== 24985.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24985.2 LDB: ============= START OF LOAD BALANCING ============== 24985.4 LDB: Largest compute 5796 load 0.022344 is 18.6% of average load 0.119827 LDB: Average compute 0.001374 is 1.1% of average load 0.119827 LDB: TIME 24985.4 LOAD: AVG 0.119827 MAX 0.164588 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 24985.4 LOAD: AVG 0.119827 MAX 0.164588 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: TIME 24985.4 LOAD: AVG 0.119827 MAX 0.164588 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24985.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24985.4 PRESSURE: 9513000 -363.519 55.4083 33.7498 55.4087 -50.0394 -151.236 33.7485 -151.236 -302.289 GPRESSURE: 9513000 -338.475 85.454 58.2384 -54.3403 -9.95166 -121.824 122.167 -222.359 -269.881 PRESSAVG: 9513000 9.89218 -7.27902 12.0063 -7.27899 -2.31056 -8.20962 12.0063 -8.20963 -12.8079 GPRESSAVG: 9513000 9.36803 -7.1472 12.4419 -7.57787 -2.07916 -8.20913 11.5973 -8.33112 -12.6531 TIMING: 9513000 CPU: 24983.7, 0.00256529/step Wall: 24983.7, 0.00256529/step, 0.347027 hours remaining, 210.816406 MB of memory in use. ENERGY: 9513000 633.5252 1929.3435 1823.9246 113.3048 -212302.7874 17794.3063 0.0000 0.0000 34402.0843 -155606.2987 297.8215 -190008.3830 -155510.3377 299.6666 -238.6159 -206.1025 562892.9605 -1.7421 -1.7881 PRESSURE: 9514000 -92.3527 145.591 116.485 145.59 -123.294 73.4717 116.485 73.4711 -274.238 GPRESSURE: 9514000 -82.7742 117.379 138.562 9.04918 -71.2494 42.3405 48.1521 60.656 -241.514 PRESSAVG: 9514000 -21.4344 -21.148 -6.10644 -21.148 54.4672 0.520435 -6.10642 0.520411 -23.1636 GPRESSAVG: 9514000 -21.2413 -21.0305 -6.06245 -20.8385 54.5266 0.460227 -6.1915 0.557727 -23.2509 TIMING: 9514000 CPU: 24986.2, 0.00254642/step Wall: 24986.2, 0.00254642/step, 0.343767 hours remaining, 210.816406 MB of memory in use. ENERGY: 9514000 660.0633 1923.1311 1836.6097 105.9135 -213247.6050 18141.8747 0.0000 0.0000 34629.5386 -155950.4741 299.7906 -190580.0128 -155849.7181 299.1933 -163.2951 -131.8458 563358.8331 3.2897 3.3448 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9515000 WRITING COORDINATES TO RESTART FILE AT STEP 9515000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9515000 -171.439 -70.2449 -123.948 -70.2438 -237.31 10.3993 -123.948 10.4006 -300.816 GPRESSURE: 9515000 -181.986 2.08932 -72.9492 -105.329 -139.747 -20.9241 -72.2575 34.9997 -285.945 PRESSAVG: 9515000 11.3515 7.83957 18.6264 7.83963 23.8859 10.4716 18.6264 10.4716 -24.277 GPRESSAVG: 9515000 11.4246 7.57629 18.6402 8.09295 23.8883 10.6765 18.6536 10.8689 -24.2039 TIMING: 9515000 CPU: 24988.8, 0.00256379/step Wall: 24988.8, 0.00256379/step, 0.3454 hours remaining, 210.941406 MB of memory in use. ENERGY: 9515000 648.9805 1891.3807 1842.8182 108.0005 -212737.2978 17925.7292 0.0000 0.0000 34666.6443 -155653.7443 300.1118 -190320.3887 -155559.4859 299.0808 -236.5218 -202.5593 562907.5540 3.6535 3.7030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9515000 WRITING VELOCITIES TO RESTART FILE AT STEP 9515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9516000 -65.4828 45.2141 76.0247 45.2145 -100.5 19.2627 76.0239 19.2628 123.378 GPRESSURE: 9516000 -64.6161 44.4109 123.103 3.84419 -59.2457 -26.813 65.0118 27.7406 182.907 PRESSAVG: 9516000 45.7895 32.516 1.10229 32.516 -27.311 -35.7572 1.10231 -35.7572 -14.8008 GPRESSAVG: 9516000 45.746 32.3993 1.00706 32.2226 -27.2607 -36.2539 1.52541 -35.9186 -14.7071 TIMING: 9516000 CPU: 24991.4, 0.00256384/step Wall: 24991.4, 0.00256384/step, 0.344695 hours remaining, 210.941406 MB of memory in use. ENERGY: 9516000 637.3511 1907.5935 1817.2168 100.3756 -212940.1275 18083.1512 0.0000 0.0000 34705.8400 -155688.5994 300.4511 -190394.4394 -155592.2942 299.4302 -14.2015 19.6817 561936.1054 1.2259 1.2594 LDB: ============= START OF LOAD BALANCING ============== 24995.4 LDB: ============== END OF LOAD BALANCING =============== 24995.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24995.4 LDB: ============= START OF LOAD BALANCING ============== 24995.6 LDB: Largest compute 5796 load 0.024369 is 20.4% of average load 0.119708 LDB: Average compute 0.001373 is 1.1% of average load 0.119708 LDB: TIME 24995.7 LOAD: AVG 0.119708 MAX 0.160302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.305 MB LDB: TIME 24995.7 LOAD: AVG 0.119708 MAX 0.160302 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: TIME 24995.7 LOAD: AVG 0.119708 MAX 0.160302 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24995.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24995.7 PRESSURE: 9517000 -153.243 -81.5026 176.527 -81.5011 147.466 14.6911 176.527 14.6932 -230.724 GPRESSURE: 9517000 -119.453 -109.898 104.093 -92.9347 168.965 62.2649 205.675 -21.0342 -196.445 PRESSAVG: 9517000 -4.01132 -5.49908 20.5433 -5.49912 25.0523 -13.8884 20.5433 -13.8884 -22.9424 GPRESSAVG: 9517000 -4.01989 -5.37098 20.6779 -5.7369 25.015 -13.8314 20.4321 -13.9438 -22.9778 TIMING: 9517000 CPU: 24993.9, 0.00257002/step Wall: 24993.9, 0.00257002/step, 0.344811 hours remaining, 209.851562 MB of memory in use. ENERGY: 9517000 625.5171 1922.3015 1827.6209 95.5544 -212513.8934 17942.7664 0.0000 0.0000 34729.2695 -155370.8636 300.6540 -190100.1331 -155272.2525 300.2055 -78.8336 -48.9776 561358.1166 -0.6338 -0.6609 PRESSURE: 9518000 -115.234 -7.72301 73.9165 -7.72246 -270.944 -70.2321 73.9158 -70.2319 -190.717 GPRESSURE: 9518000 -76.3864 -62.0342 221.624 -37.1628 -208.446 -136.68 62.474 -40.3664 -190.244 PRESSAVG: 9518000 13.2374 -13.8181 10.6702 -13.8181 -4.50023 19.0216 10.6702 19.0216 -2.72198 GPRESSAVG: 9518000 13.2222 -13.3953 10.7017 -13.8385 -4.2788 19.0186 10.7427 19.3398 -2.81793 TIMING: 9518000 CPU: 24996.5, 0.00254673/step Wall: 24996.5, 0.00254673/step, 0.340978 hours remaining, 209.851562 MB of memory in use. ENERGY: 9518000 707.2831 1967.0687 1808.8646 115.1977 -212346.5632 17742.3571 0.0000 0.0000 34458.2502 -155547.5417 298.3077 -190005.7919 -155453.7104 300.1189 -192.2986 -158.3591 561156.9857 2.0051 2.0418 PRESSURE: 9519000 272.598 -23.6821 -95.1109 -23.6827 263.895 63.2275 -95.1103 63.2287 93.8846 GPRESSURE: 9519000 309.05 25.827 -78.8243 -1.23135 290.565 121.576 -89.3906 84.8249 130.932 PRESSAVG: 9519000 29.8249 8.65144 17.9777 8.6515 -34.0151 -5.72507 17.9777 -5.72506 11.3087 GPRESSAVG: 9519000 29.8839 8.78779 17.6064 8.58648 -34.1375 -5.27915 17.8053 -6.52885 11.4958 TIMING: 9519000 CPU: 24999, 0.00255804/step Wall: 24999, 0.00255804/step, 0.341783 hours remaining, 209.851562 MB of memory in use. ENERGY: 9519000 636.4900 1928.4952 1847.3400 107.1809 -213154.5448 18403.8621 0.0000 0.0000 34858.1983 -155372.9783 301.7701 -190231.1766 -155287.5971 300.7175 210.1260 243.5157 559752.0252 2.3729 2.4141 PRESSURE: 9520000 -143.597 17.5823 63.3162 17.5835 -105.086 103.734 63.3158 103.734 -238.257 GPRESSURE: 9520000 -100.647 15.2948 128.999 17.0231 -117.237 23.0764 37.8342 208.154 -162.175 PRESSAVG: 9520000 10.2333 10.0268 0.34088 10.0268 22.9548 25.7534 0.340871 25.7533 -0.351309 GPRESSAVG: 9520000 10.202 9.60785 0.690454 10.4291 23.345 24.9543 0.512179 26.1406 -0.364401 TIMING: 9520000 CPU: 25001.6, 0.00255313/step Wall: 25001.6, 0.00255313/step, 0.340417 hours remaining, 209.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9520000 652.7200 1845.6780 1843.5307 105.1161 -212854.3687 17960.2701 0.0000 0.0000 34528.0722 -155918.9816 298.9122 -190447.0538 -155818.4587 299.7951 -162.3134 -126.6862 561441.9270 10.9456 11.0609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9520000 WRITING COORDINATES TO RESTART FILE AT STEP 9520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25005.7 LDB: ============== END OF LOAD BALANCING =============== 25005.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25005.7 LDB: ============= START OF LOAD BALANCING ============== 25005.9 LDB: Largest compute 5796 load 0.021549 is 18.0% of average load 0.119718 LDB: Average compute 0.001371 is 1.1% of average load 0.119718 LDB: TIME 25006 LOAD: AVG 0.119718 MAX 0.160024 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 25006 LOAD: AVG 0.119718 MAX 0.160024 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 25006 LOAD: AVG 0.119718 MAX 0.160024 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 25006 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25006 PRESSURE: 9521000 -105.051 -80.0201 83.9968 -80.0191 3.73921 -1.94887 83.9977 -1.94747 287.412 GPRESSURE: 9521000 -52.5027 -41.2534 150.816 10.2126 66.8418 6.93549 28.5137 16.7025 268.592 PRESSAVG: 9521000 -25.3207 6.10227 -26.114 6.10227 -12.8015 7.02286 -26.114 7.02284 25.6646 GPRESSAVG: 9521000 -25.1336 6.15014 -26.0619 5.91551 -13.0134 7.84973 -26.5156 6.71802 25.5794 TIMING: 9521000 CPU: 25004.2, 0.0026441/step Wall: 25004.2, 0.0026441/step, 0.351813 hours remaining, 209.863281 MB of memory in use. ENERGY: 9521000 636.6801 1871.2101 1836.3069 108.7972 -213151.2773 18289.7360 0.0000 0.0000 34533.7180 -155874.8291 298.9611 -190408.5470 -155786.1225 298.6536 62.0335 94.3104 562526.9266 -4.1525 -4.1892 PRESSURE: 9522000 213.962 -8.03455 -137.308 -8.03536 -266.65 86.3682 -137.308 86.3704 60.2494 GPRESSURE: 9522000 200.903 -25.527 -219.815 -16.6108 -235.53 85.1318 -110.23 109.188 119.796 PRESSAVG: 9522000 15.5246 17.2703 -1.29522 17.2703 -32.7471 -17.4297 -1.29523 -17.4297 3.42844 GPRESSAVG: 9522000 15.4065 17.7887 -1.80347 17.1881 -32.4955 -17.3612 -0.948814 -17.6656 3.25051 TIMING: 9522000 CPU: 25006.8, 0.00255866/step Wall: 25006.8, 0.00255866/step, 0.339733 hours remaining, 210.066406 MB of memory in use. ENERGY: 9522000 664.8802 1888.0721 1826.7266 107.7630 -213174.7174 18258.9065 0.0000 0.0000 34597.0348 -155831.3341 299.5092 -190428.3689 -155727.8778 298.4697 2.5206 28.3900 561943.8934 -4.5980 -4.6128 PRESSURE: 9523000 94.4415 8.86737 53.1298 8.86751 -115.305 -39.1838 53.1296 -39.1836 -148.937 GPRESSURE: 9523000 151.611 -20.0799 9.27717 -29.3954 -81.9279 -30.5954 94.9454 -77.8479 -147.461 PRESSAVG: 9523000 -9.13895 1.19211 5.46506 1.19212 19.1181 13.7121 5.46506 13.712 -18.389 GPRESSAVG: 9523000 -9.23764 0.635795 5.39376 1.74308 19.0812 13.1235 5.80934 14.1702 -18.1558 TIMING: 9523000 CPU: 25009.4, 0.00255861/step Wall: 25009.4, 0.00255861/step, 0.339016 hours remaining, 210.066406 MB of memory in use. ENERGY: 9523000 648.0765 1891.0639 1849.3037 114.9697 -212924.5310 18023.4293 0.0000 0.0000 34385.2393 -156012.4486 297.6757 -190397.6879 -155909.3631 298.9570 -56.6002 -25.9261 561767.7127 -2.8033 -2.7708 PRESSURE: 9524000 128.463 2.94374 214.502 2.94371 21.3325 -39.253 214.504 -39.2537 -264.717 GPRESSURE: 9524000 191.395 -69.7851 208.931 50.5056 78.3121 31.6361 191.17 41.1366 -274.808 PRESSAVG: 9524000 -2.89801 24.8399 2.06182 24.84 -5.25554 28.329 2.06184 28.329 16.9258 GPRESSAVG: 9524000 -2.86087 24.8977 2.17923 24.9271 -5.3476 28.4488 1.61579 28.5829 16.7018 TIMING: 9524000 CPU: 25011.9, 0.00255673/step Wall: 25011.9, 0.00255673/step, 0.338057 hours remaining, 210.066406 MB of memory in use. ENERGY: 9524000 635.7157 1866.3952 1834.7451 96.9028 -212921.1720 18037.5767 0.0000 0.0000 34620.8695 -155828.9670 299.7155 -190449.8365 -155733.6499 298.1573 -38.3073 -1.7003 561522.0628 2.9241 2.8311 LDB: ============= START OF LOAD BALANCING ============== 25015.9 LDB: ============== END OF LOAD BALANCING =============== 25015.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25015.9 LDB: ============= START OF LOAD BALANCING ============== 25016.2 LDB: Largest compute 5830 load 0.021505 is 18.0% of average load 0.119755 LDB: Average compute 0.001365 is 1.1% of average load 0.119755 LDB: TIME 25016.2 LOAD: AVG 0.119755 MAX 0.16361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 25016.2 LOAD: AVG 0.119755 MAX 0.16361 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 25016.2 LOAD: AVG 0.119755 MAX 0.16361 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: ============== END OF LOAD BALANCING =============== 25016.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25016.2 PRESSURE: 9525000 -213.505 1.09668 58.5935 1.09625 -257.456 28.853 58.5938 28.8531 -187.703 GPRESSURE: 9525000 -215.053 -35.2884 8.99795 -53.6939 -179.041 13.7844 0.940106 -50.7886 -148.828 PRESSAVG: 9525000 16.0936 -7.06035 -5.87643 -7.06034 6.74418 -10.7339 -5.87642 -10.7339 -13.0441 GPRESSAVG: 9525000 15.7424 -6.62631 -6.03423 -7.28851 6.61769 -10.856 -5.86154 -10.9005 -12.7026 TIMING: 9525000 CPU: 25014.5, 0.00257201/step Wall: 25014.5, 0.00257201/step, 0.339363 hours remaining, 210.738281 MB of memory in use. ENERGY: 9525000 675.1348 1914.0221 1855.2779 105.2077 -212927.1576 17777.4407 0.0000 0.0000 34474.1079 -156125.9666 298.4450 -190600.0745 -156032.6141 298.7721 -219.5545 -180.9741 560960.8154 3.2645 3.2192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9525000 WRITING COORDINATES TO RESTART FILE AT STEP 9525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9526000 0.427525 105.797 113.988 105.797 -52.2281 82.5465 113.988 82.547 -171.16 GPRESSURE: 9526000 70.3245 66.1749 115.08 87.2915 0.405069 45.0766 108.371 29.2961 -202.945 PRESSAVG: 9526000 24.8344 37.5156 6.59687 37.5155 -7.81914 8.62837 6.59688 8.62835 -18.7616 GPRESSAVG: 9526000 24.8255 37.1023 6.79176 37.6768 -7.67291 8.55218 6.36386 8.08727 -18.9397 TIMING: 9526000 CPU: 25017.1, 0.00263064/step Wall: 25017.1, 0.00263064/step, 0.346368 hours remaining, 210.941406 MB of memory in use. ENERGY: 9526000 623.9246 1864.9693 1860.0152 106.5828 -213071.8396 18124.5541 0.0000 0.0000 34666.4091 -155825.3845 300.1098 -190491.7936 -155727.5862 298.8071 -74.3203 -44.0717 562325.5326 -0.5821 -0.5957 PRESSURE: 9527000 -76.9923 140.039 -115.213 140.04 -135.946 -54.053 -115.214 -54.0543 -85.596 GPRESSURE: 9527000 -34.0261 216.047 -108.374 10.5343 -104.702 -93.9064 -172.619 -79.4769 -59.8388 PRESSAVG: 9527000 0.926506 33.3307 -9.46156 33.3307 42.9529 -18.6819 -9.46156 -18.6819 -32.9788 GPRESSAVG: 9527000 1.14194 33.2999 -9.3846 33.0258 42.8126 -18.7449 -9.49815 -18.5353 -33.0798 TIMING: 9527000 CPU: 25019.7, 0.00255239/step Wall: 25019.7, 0.00255239/step, 0.335355 hours remaining, 211.011719 MB of memory in use. ENERGY: 9527000 652.6426 1902.9048 1837.5316 104.1942 -213344.8483 18238.4881 0.0000 0.0000 34391.8901 -156217.1968 297.7332 -190609.0870 -156126.8962 298.7029 -99.5114 -66.1891 561738.4080 3.6335 3.6249 PRESSURE: 9528000 -283.151 -13.7077 -60.4948 -13.7075 22.1365 57.9293 -60.4947 57.9306 -192.295 GPRESSURE: 9528000 -274.3 5.30327 41.4135 -13.3971 66.4795 18.286 -134.622 65.9467 -133.474 PRESSAVG: 9528000 9.2903 2.77225 -23.827 2.77223 2.51494 18.5421 -23.827 18.5421 -10.493 GPRESSAVG: 9528000 9.38028 2.94693 -23.7905 3.19568 2.56368 18.7931 -23.5371 18.6906 -10.2913 TIMING: 9528000 CPU: 25022.2, 0.00254843/step Wall: 25022.2, 0.00254843/step, 0.334128 hours remaining, 211.011719 MB of memory in use. ENERGY: 9528000 651.1171 1887.3548 1822.0070 108.4575 -213108.4391 18156.4560 0.0000 0.0000 34598.4775 -155884.5692 299.5217 -190483.0467 -155786.4138 298.8760 -151.1031 -113.7646 562480.9561 0.4374 0.5509 LDB: ============= START OF LOAD BALANCING ============== 25026.2 LDB: ============== END OF LOAD BALANCING =============== 25026.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25026.2 LDB: ============= START OF LOAD BALANCING ============== 25026.5 LDB: Largest compute 5830 load 0.021140 is 17.7% of average load 0.119748 LDB: Average compute 0.001366 is 1.1% of average load 0.119748 LDB: TIME 25026.5 LOAD: AVG 0.119748 MAX 0.165869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 25026.5 LOAD: AVG 0.119748 MAX 0.165869 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 25026.5 LOAD: AVG 0.119748 MAX 0.165869 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25026.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25026.5 PRESSURE: 9529000 -120.743 69.6498 48.1764 69.6497 159.917 8.33586 48.1773 8.3363 -149.608 GPRESSURE: 9529000 -85.4547 34.3619 40.4688 20.1892 221.272 47.9714 32.9047 28.6825 -146.976 PRESSAVG: 9529000 -0.42323 5.12024 4.76739 5.12021 20.328 -19.5275 4.76742 -19.5275 -33.2398 GPRESSAVG: 9529000 -0.441099 5.70791 4.62027 4.76402 20.157 -19.8039 4.26291 -19.0489 -33.181 TIMING: 9529000 CPU: 25024.8, 0.0025665/step Wall: 25024.8, 0.0025665/step, 0.335783 hours remaining, 210.632812 MB of memory in use. ENERGY: 9529000 623.7530 1915.4996 1847.5997 103.7338 -212803.8229 18081.3606 0.0000 0.0000 34565.5164 -155666.3597 299.2363 -190231.8761 -155567.5045 299.0718 -36.8112 -3.7194 561454.5030 -4.4450 -4.4884 PRESSURE: 9530000 -309.815 116.761 184.282 116.76 -113.256 -170.816 184.281 -170.816 139.879 GPRESSURE: 9530000 -269.834 66.9885 181 172.282 -111.052 -103.737 199.651 -143.574 199.734 PRESSAVG: 9530000 4.46955 5.61291 16.6933 5.61288 -3.79122 4.74338 16.6932 4.7434 8.86923 GPRESSAVG: 9530000 4.49521 5.54111 16.5223 5.38258 -3.60422 4.84322 16.7101 4.05139 8.64992 TIMING: 9530000 CPU: 25027.3, 0.00254586/step Wall: 25027.3, 0.00254586/step, 0.332376 hours remaining, 210.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9530000 614.9957 1953.8714 1868.6759 111.0722 -212828.6026 18123.3639 0.0000 0.0000 34415.6611 -155740.9623 297.9390 -190156.6234 -155644.9401 299.4984 -94.3974 -60.3840 563698.3301 3.1825 3.1803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9530000 WRITING COORDINATES TO RESTART FILE AT STEP 9530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9531000 82.013 31.317 87.2995 31.3171 44.3465 -8.184 87.2998 -8.18414 46.6819 GPRESSURE: 9531000 116.784 6.27277 63.6163 -11.7163 65.4023 9.62342 146.299 -13.6619 106.901 PRESSAVG: 9531000 -31.6815 15.972 14.4739 15.972 5.25018 -0.0615373 14.4739 -0.0615359 20.9699 GPRESSAVG: 9531000 -31.5755 16.0974 14.7671 16.1084 5.12986 -0.453159 14.6407 0.628398 21.0565 TIMING: 9531000 CPU: 25029.9, 0.00256619/step Wall: 25029.9, 0.00256619/step, 0.334318 hours remaining, 210.632812 MB of memory in use. ENERGY: 9531000 636.4910 1901.9361 1866.4411 110.5962 -213068.5147 18178.7892 0.0000 0.0000 34783.5019 -155590.7593 301.1234 -190374.2612 -155496.8574 299.3970 57.6805 96.3627 560768.6057 -1.8205 -1.7964 PRESSURE: 9532000 -273.818 76.5627 -105.203 76.562 3.47103 174.402 -105.204 174.403 -339.39 GPRESSURE: 9532000 -163.14 47.8772 -129.492 57.7629 -17.8925 130.602 -85.084 75.2777 -330.038 PRESSAVG: 9532000 -18.0999 11.3196 13.8625 11.3196 0.48108 25.2539 13.8625 25.2539 29.2945 GPRESSAVG: 9532000 -18.026 10.6928 13.5619 11.1843 0.397681 25.7007 13.9136 24.4616 29.2637 TIMING: 9532000 CPU: 25032.4, 0.00254957/step Wall: 25032.4, 0.00254957/step, 0.331445 hours remaining, 210.632812 MB of memory in use. ENERGY: 9532000 634.5773 1912.3673 1813.1947 111.5916 -212893.2447 18055.7528 0.0000 0.0000 34584.5841 -155781.1769 299.4014 -190365.7610 -155687.5641 299.4678 -203.2455 -170.3567 562430.5433 3.8919 3.8785 LDB: ============= START OF LOAD BALANCING ============== 25036.5 LDB: ============== END OF LOAD BALANCING =============== 25036.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25036.5 LDB: ============= START OF LOAD BALANCING ============== 25036.7 LDB: Largest compute 5830 load 0.021538 is 18.0% of average load 0.119753 LDB: Average compute 0.001364 is 1.1% of average load 0.119753 LDB: TIME 25036.7 LOAD: AVG 0.119753 MAX 0.165686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.051 MB LDB: TIME 25036.7 LOAD: AVG 0.119753 MAX 0.165686 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 25036.7 LOAD: AVG 0.119753 MAX 0.165686 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25036.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25036.7 PRESSURE: 9533000 171.53 -24.2783 -32.3633 -24.2794 41.9454 0.138972 -32.3646 0.137454 64.62 GPRESSURE: 9533000 174.332 -26.7959 -98.3482 -13.1255 124.56 66.1043 23.2995 0.174612 77.4726 PRESSAVG: 9533000 0.71248 -3.6982 7.69232 -3.69822 44.4386 -0.342105 7.69234 -0.342102 -24.7075 GPRESSAVG: 9533000 0.509004 -3.39632 7.3591 -3.57622 44.8319 -0.202495 8.05626 0.00537782 -24.751 TIMING: 9533000 CPU: 25035, 0.00256173/step Wall: 25035, 0.00256173/step, 0.332313 hours remaining, 210.566406 MB of memory in use. ENERGY: 9533000 670.4686 1946.0481 1821.1093 112.2518 -213472.5158 18473.4833 0.0000 0.0000 34594.8478 -155854.3069 299.4903 -190449.1546 -155761.4453 299.0846 92.6983 125.4549 561510.3517 6.8145 6.8633 PRESSURE: 9534000 -36.592 -93.7738 33.6973 -93.7741 281.144 60.8124 33.697 60.8125 313.302 GPRESSURE: 9534000 -8.74815 -114.27 64.5422 -34.2497 310.792 32.135 0.441323 -54.0764 363.18 PRESSAVG: 9534000 21.1561 15.0542 -31.2447 15.0542 -7.64619 -16.9734 -31.2447 -16.9734 -5.83025 GPRESSAVG: 9534000 21.113 14.8798 -31.0684 14.9912 -7.80262 -17.1039 -31.6293 -17.0479 -5.53653 TIMING: 9534000 CPU: 25037.6, 0.00254733/step Wall: 25037.6, 0.00254733/step, 0.329738 hours remaining, 210.566406 MB of memory in use. ENERGY: 9534000 636.4567 1928.6728 1845.0459 108.0465 -213611.7413 18681.0825 0.0000 0.0000 34408.1874 -156004.2495 297.8743 -190412.4369 -155919.7321 298.8139 185.9513 221.7414 560797.4588 2.5599 2.5913 PRESSURE: 9535000 -305.199 -38.1726 -24.3715 -38.1748 -274.212 -80.3049 -24.3714 -80.304 -257.777 GPRESSURE: 9535000 -244.498 12.4574 -20.9409 -54.5753 -256.813 -62.5855 -94.3546 -104.466 -251.718 PRESSAVG: 9535000 -2.83977 26.8629 20.4833 26.8629 2.32594 20.8425 20.4833 20.8425 5.97488 GPRESSAVG: 9535000 -2.6725 26.8588 20.6134 27.0132 2.39703 21.007 20.4451 20.6147 5.731 TIMING: 9535000 CPU: 25040.1, 0.00254812/step Wall: 25040.1, 0.00254812/step, 0.329132 hours remaining, 210.566406 MB of memory in use. ENERGY: 9535000 642.5412 1855.6907 1824.5261 94.4550 -212429.2106 17699.0045 0.0000 0.0000 34414.5140 -155898.4791 297.9291 -190312.9931 -155802.1433 298.6983 -279.0625 -251.0099 563733.6156 1.8204 1.8185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9535000 WRITING COORDINATES TO RESTART FILE AT STEP 9535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9536000 -315.447 -10.064 -98.147 -10.0635 -245.733 158.563 -98.1467 158.563 94.0367 GPRESSURE: 9536000 -235.645 110.149 -145.596 -22.9053 -217.075 29.4369 -102.349 254.371 74.6904 PRESSAVG: 9536000 -19.04 35.1927 -6.09195 35.1927 9.65462 13.4903 -6.09194 13.4903 1.57004 GPRESSAVG: 9536000 -19.3289 35.1825 -5.78126 35.2169 9.67947 13.185 -5.99553 13.9311 1.99474 TIMING: 9536000 CPU: 25042.8, 0.0026768/step Wall: 25042.8, 0.0026768/step, 0.34501 hours remaining, 210.566406 MB of memory in use. ENERGY: 9536000 691.0180 1881.9769 1824.3468 102.9644 -212978.3075 18040.2213 0.0000 0.0000 34616.8431 -155820.9369 299.6807 -190437.7801 -155735.8638 298.8397 -155.7145 -126.0097 561296.1950 -2.6051 -2.5516 LDB: ============= START OF LOAD BALANCING ============== 25046.8 LDB: ============== END OF LOAD BALANCING =============== 25046.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25046.8 LDB: ============= START OF LOAD BALANCING ============== 25047.1 LDB: Largest compute 5830 load 0.020406 is 17.0% of average load 0.119785 LDB: Average compute 0.001367 is 1.1% of average load 0.119785 LDB: TIME 25047.1 LOAD: AVG 0.119785 MAX 0.164141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 25047.1 LOAD: AVG 0.119785 MAX 0.164141 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 25047.1 LOAD: AVG 0.119785 MAX 0.164141 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25047.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25047.1 PRESSURE: 9537000 42.7406 150.512 -120.414 150.511 311.38 -9.41134 -120.415 -9.41095 11.8699 GPRESSURE: 9537000 72.0654 158.375 -72.5797 136.109 313.74 -88.8185 -165.059 61.4043 72.0087 PRESSAVG: 9537000 8.06767 20.7183 -28.9219 20.7183 -7.28879 -8.55435 -28.9219 -8.55432 -8.53176 GPRESSAVG: 9537000 8.43496 20.8653 -29.009 20.4856 -7.60416 -8.78162 -28.7597 -8.69724 -8.74947 TIMING: 9537000 CPU: 25045.4, 0.00256722/step Wall: 25045.4, 0.00256722/step, 0.330173 hours remaining, 211.347656 MB of memory in use. ENERGY: 9537000 640.1009 1914.8409 1814.8250 92.1629 -212940.6243 18168.5941 0.0000 0.0000 34622.2258 -155687.8747 299.7273 -190310.1005 -155597.7485 299.2516 121.9967 152.6046 560323.5967 -2.5843 -2.6396 PRESSURE: 9538000 124.935 146.192 -47.0281 146.193 138.077 15.7973 -47.0284 15.7969 131.728 GPRESSURE: 9538000 145.333 36.8637 -140.525 143.062 184.416 16.566 -32.6299 4.26527 163.824 PRESSAVG: 9538000 -19.7269 16.9351 -25.5413 16.9351 -12.9696 -15.8055 -25.5413 -15.8055 25.4342 GPRESSAVG: 9538000 -20.184 17.2149 -25.5038 17.0501 -12.4687 -15.856 -25.8571 -15.7691 25.3212 TIMING: 9538000 CPU: 25047.9, 0.00255721/step Wall: 25047.9, 0.00255721/step, 0.328176 hours remaining, 211.605469 MB of memory in use. ENERGY: 9538000 648.4539 1929.3836 1820.6707 106.2573 -213167.5734 18382.3097 0.0000 0.0000 34471.9849 -155808.5132 298.4266 -190280.4981 -155725.9420 298.7836 131.5798 164.5246 562049.0401 -2.4208 -2.4438 PRESSURE: 9539000 215.786 -42.0728 6.7694 -42.0727 -283.261 -37.8889 6.76952 -37.8894 28.4723 GPRESSURE: 9539000 174.633 -41.2329 50.6046 -45.7103 -229.964 -23.7293 36.7776 -83.5523 118.385 PRESSAVG: 9539000 13.4026 -20.0946 -11.0423 -20.0946 -16.2408 -26.4927 -11.0423 -26.4928 -7.86512 GPRESSAVG: 9539000 13.4147 -20.3516 -10.5746 -20.5377 -16.1333 -26.5925 -11.1114 -26.6148 -8.23961 TIMING: 9539000 CPU: 25050.5, 0.00255133/step Wall: 25050.5, 0.00255133/step, 0.326712 hours remaining, 211.605469 MB of memory in use. ENERGY: 9539000 586.3445 1939.7437 1824.4398 107.5675 -213020.8314 18020.6029 0.0000 0.0000 34618.0900 -155924.0430 299.6915 -190542.1330 -155827.7265 298.5760 -13.0010 21.0179 561932.1309 -3.5678 -3.6527 PRESSURE: 9540000 -153.91 3.23138 79.5868 3.23252 321.047 51.522 79.5873 51.5231 -118.907 GPRESSURE: 9540000 -94.6348 -25.3567 52.317 59.156 340.537 91.4303 96.731 61.9314 -97.7242 PRESSAVG: 9540000 25.1856 -18.637 29.0953 -18.6369 -14.0228 8.31208 29.0952 8.31209 6.30666 GPRESSAVG: 9540000 25.3249 -19.2129 28.9981 -18.0687 -14.2744 8.1293 29.0947 8.15209 6.48167 TIMING: 9540000 CPU: 25053, 0.0025521/step Wall: 25053, 0.0025521/step, 0.326101 hours remaining, 211.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9540000 604.8057 1892.9609 1847.6233 101.6339 -213076.3847 18228.0475 0.0000 0.0000 34601.2711 -155800.0423 299.5459 -190401.3134 -155700.9286 298.9625 16.0764 49.3925 561230.8111 5.8231 5.8441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9540000 WRITING COORDINATES TO RESTART FILE AT STEP 9540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25057.1 LDB: ============== END OF LOAD BALANCING =============== 25057.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25057.1 LDB: ============= START OF LOAD BALANCING ============== 25057.3 LDB: Largest compute 5797 load 0.020908 is 17.4% of average load 0.119836 LDB: Average compute 0.001356 is 1.1% of average load 0.119836 LDB: TIME 25057.3 LOAD: AVG 0.119836 MAX 0.164423 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.215 MB LDB: TIME 25057.3 LOAD: AVG 0.119836 MAX 0.164423 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 25057.3 LOAD: AVG 0.119836 MAX 0.164423 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: ============== END OF LOAD BALANCING =============== 25057.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25057.3 PRESSURE: 9541000 148.213 -17.9281 40.9458 -17.9277 -109.734 -152.804 40.9456 -152.804 53.75 GPRESSURE: 9541000 178.809 -70.572 85.8357 41.6714 -57.3174 -101.495 14.1724 -134.136 73.7625 PRESSAVG: 9541000 -3.99605 4.29146 9.81243 4.29148 -7.11166 34.1137 9.81241 34.1137 5.11493 GPRESSAVG: 9541000 -4.17231 4.90838 9.74611 3.79602 -6.79826 34.054 9.90352 34.0729 5.0019 TIMING: 9541000 CPU: 25055.6, 0.00262028/step Wall: 25055.6, 0.00262028/step, 0.334086 hours remaining, 209.386719 MB of memory in use. ENERGY: 9541000 646.1408 1944.5733 1851.3700 107.0533 -213499.4082 18379.2633 0.0000 0.0000 34552.3449 -156018.6627 299.1223 -190571.0075 -155915.7367 298.8537 30.7429 65.0847 562001.0998 -1.9976 -1.9896 PRESSURE: 9542000 97.6256 128.346 55.926 128.345 149.965 122.742 55.9261 122.743 207.676 GPRESSURE: 9542000 54.749 209.505 48.7892 61.7693 206.099 165.103 65.717 27.3709 286.27 PRESSAVG: 9542000 16.7062 23.5378 -0.242898 23.5378 3.50812 18.3824 -0.242907 18.3823 -12.2321 GPRESSAVG: 9542000 16.6047 23.4299 -0.428488 23.827 3.12527 18.3321 -0.206097 18.0934 -11.8881 TIMING: 9542000 CPU: 25058.2, 0.00254672/step Wall: 25058.2, 0.00254672/step, 0.323999 hours remaining, 209.386719 MB of memory in use. ENERGY: 9542000 645.0749 1871.5485 1831.9395 105.9506 -213443.3846 18438.3011 0.0000 0.0000 34573.4422 -155977.1279 299.3049 -190550.5701 -155878.9439 298.8771 151.7556 182.3727 561714.8921 2.6607 2.6140 PRESSURE: 9543000 34.7941 5.79757 103.557 5.79779 207.373 73.5823 103.558 73.5825 197.452 GPRESSURE: 9543000 90.6899 54.4319 9.01677 -37.3728 200.273 108.169 126.428 45.0367 252.63 PRESSAVG: 9543000 27.9789 9.77477 6.97382 9.77479 -25.3369 7.10209 6.97379 7.10209 -4.13501 GPRESSAVG: 9543000 28.2823 9.55711 7.10006 9.77014 -25.3637 6.83829 6.50586 7.63241 -4.03877 TIMING: 9543000 CPU: 25060.7, 0.0025444/step Wall: 25060.7, 0.0025444/step, 0.322998 hours remaining, 209.386719 MB of memory in use. ENERGY: 9543000 603.0907 1829.9166 1843.0184 106.2530 -213443.2891 18315.7526 0.0000 0.0000 34480.9805 -156264.2773 298.5045 -190745.2578 -156163.2259 298.0802 146.5397 181.1978 559301.9061 -0.4977 -0.3734 PRESSURE: 9544000 37.8405 -40.6559 0.661448 -40.6553 -103.339 37.9892 0.660774 37.9882 -43.6795 GPRESSURE: 9544000 67.3483 4.85573 -1.82111 -99.6335 -62.8158 25.603 5.54953 154.491 -29.568 PRESSAVG: 9544000 11.2664 -15.1786 -0.182599 -15.1786 -0.445443 6.07128 -0.182594 6.07126 2.58174 GPRESSAVG: 9544000 11.0291 -15.4544 0.192811 -14.9012 -0.0226803 6.34037 0.290138 5.59532 2.3031 TIMING: 9544000 CPU: 25063.3, 0.00255288/step Wall: 25063.3, 0.00255288/step, 0.323364 hours remaining, 209.386719 MB of memory in use. ENERGY: 9544000 625.8834 1889.0400 1848.1318 106.0788 -213247.6194 18283.4718 0.0000 0.0000 34235.9729 -156259.0407 296.3834 -190495.0136 -156167.5003 297.9004 -36.3925 -8.3452 562120.8178 4.4676 4.4365 LDB: ============= START OF LOAD BALANCING ============== 25067.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25067.3 LDB: =============== DONE WITH MIGRATION ================ 25067.3 LDB: ============= START OF LOAD BALANCING ============== 25067.6 LDB: Largest compute 5830 load 0.021728 is 18.1% of average load 0.119761 LDB: Average compute 0.001363 is 1.1% of average load 0.119761 LDB: TIME 25067.6 LOAD: AVG 0.119761 MAX 0.162802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 25067.6 LOAD: AVG 0.119761 MAX 0.162802 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 25067.6 LOAD: AVG 0.119761 MAX 0.162802 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25067.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25067.6 PRESSURE: 9545000 -19.626 -19.2709 -250.42 -19.2707 12.9188 -24.7048 -250.421 -24.705 -82.5618 GPRESSURE: 9545000 -14.5737 -63.3605 -164.547 -53.9315 38.7109 29.978 -256.614 -24.4378 -24.2833 PRESSAVG: 9545000 -7.81093 -8.02615 -19.1089 -8.02616 -7.70045 23.2963 -19.1089 23.2963 27.5267 GPRESSAVG: 9545000 -7.93759 -7.68899 -19.4787 -8.57831 -7.65383 22.8814 -19.3586 23.6364 27.6686 TIMING: 9545000 CPU: 25065.8, 0.0025721/step Wall: 25065.8, 0.0025721/step, 0.325084 hours remaining, 211.863281 MB of memory in use. ENERGY: 9545000 646.9991 1884.8390 1849.1557 104.7217 -212927.7081 18188.5245 0.0000 0.0000 34271.3982 -155982.0700 296.6901 -190253.4682 -155891.8111 298.4521 -29.7563 -0.0487 562223.0910 4.0051 4.0257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9545000 WRITING COORDINATES TO RESTART FILE AT STEP 9545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9546000 -219.812 -97.4175 -12.8368 -97.4184 -37.2861 -15.0674 -12.8367 -15.0672 -112.348 GPRESSURE: 9546000 -191.543 -176.487 26.2719 -91.1927 -15.6789 36.9731 -51.5017 -23.2026 -59.9584 PRESSAVG: 9546000 -24.8258 -12.3887 -16.273 -12.3887 42.5193 27.192 -16.273 27.192 -17.4133 GPRESSAVG: 9546000 -24.5005 -12.8392 -16.1437 -11.9295 42.3546 27.6165 -16.6278 27.0278 -17.4168 TIMING: 9546000 CPU: 25068.4, 0.00257583/step Wall: 25068.4, 0.00257583/step, 0.324841 hours remaining, 211.992188 MB of memory in use. ENERGY: 9546000 622.7911 1872.3991 1861.3005 117.8034 -213006.6091 18055.1945 0.0000 0.0000 34434.8096 -156042.3109 298.1048 -190477.1205 -155949.8320 298.1739 -123.1487 -89.0600 563510.3865 0.0934 0.1458 PRESSURE: 9547000 116.776 42.6056 -18.0489 42.6066 310.524 68.3719 -18.0492 68.3709 -212.134 GPRESSURE: 9547000 163.318 80.9293 -52.0163 41.4352 308.419 91.1868 -61.9689 13.7979 -151.366 PRESSAVG: 9547000 12.4001 5.81247 -10.03 5.8125 -8.69682 22.8949 -10.03 22.8949 11.9191 GPRESSAVG: 9547000 12.2292 6.03911 -10.0396 5.70914 -8.56371 22.873 -9.84264 23.2829 11.9112 TIMING: 9547000 CPU: 25071, 0.0025575/step Wall: 25071, 0.0025575/step, 0.321819 hours remaining, 212.003906 MB of memory in use. ENERGY: 9547000 670.8179 1860.7551 1818.9362 112.6005 -212914.9375 18220.3767 0.0000 0.0000 34508.2841 -155723.1669 298.7409 -190231.4510 -155629.1458 299.0044 71.7219 106.7905 560733.9610 5.2075 5.1922 PRESSURE: 9548000 4.18401 -143.959 -72.3717 -143.959 -267.267 284.675 -72.3723 284.674 -244.469 GPRESSURE: 9548000 -16.6594 -81.3729 -113.703 -222.251 -222.743 259.349 56.7768 360.258 -177.521 PRESSAVG: 9548000 -1.10617 -4.65352 -18.0592 -4.65351 25.6296 -26.0068 -18.0592 -26.0068 -32.3628 GPRESSAVG: 9548000 -0.936114 -4.90014 -18.2507 -4.87906 25.5811 -26.2996 -17.9873 -26.4968 -32.5607 TIMING: 9548000 CPU: 25073.5, 0.00255568/step Wall: 25073.5, 0.00255568/step, 0.32088 hours remaining, 212.003906 MB of memory in use. ENERGY: 9548000 686.4279 1894.4829 1832.2465 101.8051 -212828.6752 18004.9825 0.0000 0.0000 34280.6038 -156028.1265 296.7698 -190308.7303 -155935.6976 298.6694 -169.1840 -138.9746 562444.5835 -2.6131 -2.6386 LDB: ============= START OF LOAD BALANCING ============== 25077.6 LDB: ============== END OF LOAD BALANCING =============== 25077.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25077.6 LDB: ============= START OF LOAD BALANCING ============== 25077.8 LDB: Largest compute 5830 load 0.020697 is 17.3% of average load 0.119788 LDB: Average compute 0.001363 is 1.1% of average load 0.119788 LDB: TIME 25077.8 LOAD: AVG 0.119788 MAX 0.163039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.906 MB LDB: TIME 25077.8 LOAD: AVG 0.119788 MAX 0.163039 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.906 MB LDB: TIME 25077.8 LOAD: AVG 0.119788 MAX 0.163039 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25077.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25077.8 PRESSURE: 9549000 367.481 30.0816 126.975 30.0815 111.92 140.427 126.974 140.427 235.15 GPRESSURE: 9549000 405.908 57.609 148.36 88.5812 157.046 109.444 177.16 222.627 251.58 PRESSAVG: 9549000 -5.34004 10.0478 -18.8671 10.0477 -36.9981 7.36655 -18.8671 7.36658 49.6879 GPRESSAVG: 9549000 -5.36904 9.7637 -18.7786 10.32 -36.818 7.43305 -19.0062 7.66379 49.6356 TIMING: 9549000 CPU: 25076.1, 0.00256816/step Wall: 25076.1, 0.00256816/step, 0.321733 hours remaining, 210.578125 MB of memory in use. ENERGY: 9549000 620.3784 1868.0143 1838.5411 114.1440 -213249.3317 18546.1005 0.0000 0.0000 34309.6379 -155952.5155 297.0212 -190262.1535 -155860.4828 298.0344 238.1834 271.5116 562194.2268 2.4499 2.4828 PRESSURE: 9550000 48.2607 -14.4623 72.3561 -14.4624 6.32781 19.1133 72.3558 19.1134 164.19 GPRESSURE: 9550000 101.989 -83.4516 26.7255 43.5432 -49.4168 11.1927 101.848 -57.1466 266.536 PRESSAVG: 9550000 8.19422 13.4283 -6.93372 13.4283 -17.5248 25.4122 -6.93369 25.4121 8.20495 GPRESSAVG: 9550000 8.11527 13.4759 -7.00315 13.6524 -17.2338 25.4513 -6.54037 25.0101 8.32826 TIMING: 9550000 CPU: 25078.7, 0.00255299/step Wall: 25078.7, 0.00255299/step, 0.319124 hours remaining, 210.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9550000 617.8878 1814.8998 1840.3727 111.6906 -213024.2993 18410.9376 0.0000 0.0000 34194.8919 -156033.6190 296.0278 -190228.5109 -155936.1464 297.7340 72.9262 106.3693 562487.8537 -0.3752 -0.2634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9550000 WRITING COORDINATES TO RESTART FILE AT STEP 9550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9551000 -74.9163 -69.8579 -53.0291 -69.8589 -194.894 56.8785 -53.0293 56.8783 -56.7837 GPRESSURE: 9551000 -35.2784 -74.4368 -118.556 -78.1928 -143.37 -12.4101 -43.8345 98.5817 -48.4285 PRESSAVG: 9551000 -42.3139 13.498 -3.75989 13.4981 13.9014 21.7241 -3.75989 21.7241 32.9876 GPRESSAVG: 9551000 -42.4175 13.673 -3.95736 13.1395 13.7639 21.3226 -3.84193 22.2775 32.851 TIMING: 9551000 CPU: 25081.3, 0.00263033/step Wall: 25081.3, 0.00263033/step, 0.328061 hours remaining, 210.781250 MB of memory in use. ENERGY: 9551000 626.6587 1903.1446 1798.4412 95.6573 -212769.0295 18046.7240 0.0000 0.0000 34258.2607 -156040.1431 296.5764 -190298.4038 -155942.8539 298.3390 -108.8646 -75.6923 564147.7866 1.5250 1.3992 PRESSURE: 9552000 -222.487 -59.266 -50.049 -59.2668 -86.401 216.711 -50.0498 216.712 -20.1753 GPRESSURE: 9552000 -169.019 -38.9644 -57.639 -40.6551 -104.447 215.616 -72.9893 213.833 44.2528 PRESSAVG: 9552000 1.18782 -12.908 -5.17903 -12.908 17.1223 34.4143 -5.179 34.4143 -14.2635 GPRESSAVG: 9552000 1.34014 -12.7969 -4.72582 -12.9598 17.2078 34.6348 -5.43319 34.3983 -14.2545 TIMING: 9552000 CPU: 25083.8, 0.0025501/step Wall: 25083.8, 0.0025501/step, 0.317345 hours remaining, 210.781250 MB of memory in use. ENERGY: 9552000 660.3330 1855.9988 1849.4080 105.5990 -212834.6982 18196.4992 0.0000 0.0000 34638.6383 -155528.2220 299.8694 -190166.8603 -155440.9425 299.0113 -109.6878 -76.4045 562819.7027 1.3489 1.4311 LDB: ============= START OF LOAD BALANCING ============== 25087.9 LDB: ============== END OF LOAD BALANCING =============== 25087.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25087.9 LDB: ============= START OF LOAD BALANCING ============== 25088.1 LDB: Largest compute 5830 load 0.019865 is 16.6% of average load 0.119770 LDB: Average compute 0.001365 is 1.1% of average load 0.119770 LDB: TIME 25088.1 LOAD: AVG 0.11977 MAX 0.164106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 25088.1 LOAD: AVG 0.11977 MAX 0.164106 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 25088.1 LOAD: AVG 0.11977 MAX 0.164106 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 25088.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25088.1 PRESSURE: 9553000 -133.828 -98.8005 -112.602 -98.8002 63.0953 -17.0327 -112.602 -17.0326 -61.831 GPRESSURE: 9553000 -107.923 -62.1904 -153.494 -98.9518 140.256 -3.87151 -118.983 -142.179 -60.0679 PRESSAVG: 9553000 -9.72543 -15.4681 5.73517 -15.468 -3.58542 12.3368 5.73516 12.3368 -7.62625 GPRESSAVG: 9553000 -9.51959 -15.2856 5.17512 -15.5716 -3.72999 12.5635 5.85981 12.3262 -7.50111 TIMING: 9553000 CPU: 25086.4, 0.00256569/step Wall: 25086.4, 0.00256569/step, 0.318573 hours remaining, 213.140625 MB of memory in use. ENERGY: 9553000 589.4564 1916.2537 1830.8858 115.4335 -212078.8522 17709.4699 0.0000 0.0000 34647.9725 -155269.3805 299.9502 -189917.3530 -155171.9382 300.0860 -44.1878 -9.2448 561442.1698 -6.9790 -6.9169 PRESSURE: 9554000 -47.5441 53.1807 83.3171 53.1801 -281.392 -75.968 83.317 -75.9696 30.3854 GPRESSURE: 9554000 -42.903 78.5022 182.795 51.0892 -224.585 -80.7009 59.1063 -82.0722 71.3391 PRESSAVG: 9554000 20.7402 12.7326 11.6746 12.7325 -10.7697 -11.6673 11.6745 -11.6674 9.1373 GPRESSAVG: 9554000 20.8606 12.2925 12.2764 13.0851 -10.8127 -11.904 11.4747 -11.7141 8.70701 TIMING: 9554000 CPU: 25089, 0.00254976/step Wall: 25089, 0.00254976/step, 0.315887 hours remaining, 213.285156 MB of memory in use. ENERGY: 9554000 619.5543 1881.1626 1817.5957 118.8060 -212550.9106 18054.5968 0.0000 0.0000 34609.7404 -155449.4549 299.6192 -190059.1953 -155353.7942 299.8124 -99.5169 -65.3829 563917.2643 6.3692 6.2516 PRESSURE: 9555000 -68.1457 62.5805 -80.5693 62.5793 -157.845 -93.9479 -80.5703 -93.9481 -47.1022 GPRESSURE: 9555000 -35.2826 153.591 -32.52 -20.4909 -134.046 -106.63 -55.2037 -10.376 -1.47105 PRESSAVG: 9555000 19.6094 19.7141 -11.9509 19.7141 7.89211 14.1204 -11.9509 14.1204 -20.0293 GPRESSAVG: 9555000 19.4697 19.6481 -11.8871 19.5763 7.93144 14.5119 -11.8353 14.0585 -19.7951 TIMING: 9555000 CPU: 25091.5, 0.00254723/step Wall: 25091.5, 0.00254723/step, 0.314865 hours remaining, 213.285156 MB of memory in use. ENERGY: 9555000 621.8987 1905.9012 1834.7244 106.0319 -212410.9161 18175.2060 0.0000 0.0000 34697.2863 -155069.8675 300.3771 -189767.1539 -154981.0797 300.3992 -91.0311 -56.9332 566049.9871 2.4907 2.5354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9555000 WRITING COORDINATES TO RESTART FILE AT STEP 9555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9556000 17.4411 104.856 171.354 104.856 -37.5914 0.480842 171.355 0.481722 73.333 GPRESSURE: 9556000 64.774 104.476 226.667 28.5427 -11.0946 -128.166 100.043 -26.6046 102.851 PRESSAVG: 9556000 -12.3466 36.011 11.5528 36.011 18.5282 -14.7309 11.5528 -14.7309 -6.44389 GPRESSAVG: 9556000 -12.2969 35.9942 11.3667 36.1358 18.1362 -14.8604 11.5256 -15.2052 -6.34104 TIMING: 9556000 CPU: 25094.1, 0.00264057/step Wall: 25094.1, 0.00264057/step, 0.325671 hours remaining, 213.285156 MB of memory in use. ENERGY: 9556000 671.7653 1869.2846 1834.9783 116.7964 -212737.3633 18069.6281 0.0000 0.0000 34759.3684 -155415.5423 300.9145 -190174.9106 -155322.8651 300.6796 17.7275 52.1769 562067.0632 -0.0874 -0.1672 LDB: ============= START OF LOAD BALANCING ============== 25098.2 LDB: ============== END OF LOAD BALANCING =============== 25098.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25098.2 LDB: ============= START OF LOAD BALANCING ============== 25098.4 LDB: Largest compute 5830 load 0.021549 is 18.0% of average load 0.119858 LDB: Average compute 0.001356 is 1.1% of average load 0.119858 LDB: TIME 25098.4 LOAD: AVG 0.119858 MAX 0.163428 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.793 MB LDB: TIME 25098.4 LOAD: AVG 0.119858 MAX 0.163428 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: TIME 25098.4 LOAD: AVG 0.119858 MAX 0.163428 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: ============== END OF LOAD BALANCING =============== 25098.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25098.4 PRESSURE: 9557000 82.5457 -22.327 158.83 -22.3276 99.356 -94.7056 158.83 -94.7058 -213.226 GPRESSURE: 9557000 84.5676 -98.3546 82.2336 26.414 171.301 -143.193 234.338 -26.3375 -176.136 PRESSAVG: 9557000 21.7243 -9.6549 2.60185 -9.65488 15.7807 -11.6159 2.60183 -11.6159 -25.8379 GPRESSAVG: 9557000 21.9872 -9.64118 2.39692 -9.89604 16.0003 -11.5203 2.55396 -11.5728 -26.0624 TIMING: 9557000 CPU: 25096.7, 0.00256168/step Wall: 25096.7, 0.00256168/step, 0.315229 hours remaining, 211.074219 MB of memory in use. ENERGY: 9557000 591.2114 1882.6609 1845.2343 97.9380 -212494.7566 18033.1736 0.0000 0.0000 34803.4245 -155241.1138 301.2959 -190044.5383 -155141.6643 300.0775 -10.4415 26.5776 562000.0499 3.8891 3.9750 PRESSURE: 9558000 -19.6818 -71.613 -3.92192 -71.6138 5.84311 70.3614 -3.92268 70.3608 163.326 GPRESSURE: 9558000 5.98442 -43.0881 -5.19688 -114.368 61.0476 66.2235 24.0258 23.4671 168.138 PRESSAVG: 9558000 4.12813 -14.6139 10.4422 -14.6139 27.7592 -12.1878 10.4422 -12.1878 -17.6816 GPRESSAVG: 9558000 3.93934 -14.5467 10.9567 -14.2927 27.8576 -11.9514 10.4988 -11.9333 -17.8051 TIMING: 9558000 CPU: 25099.3, 0.00254979/step Wall: 25099.3, 0.00254979/step, 0.313058 hours remaining, 211.277344 MB of memory in use. ENERGY: 9558000 664.5718 1904.6024 1827.9968 114.5430 -212970.5907 18371.4277 0.0000 0.0000 34612.9327 -155474.5164 299.6468 -190087.4491 -155380.2417 300.4723 49.8291 78.3899 563900.5867 4.7352 4.6640 PRESSURE: 9559000 -296.933 114.708 31.3407 114.708 -115.148 100.425 31.3395 100.427 -70.0857 GPRESSURE: 9559000 -259.648 62.2049 -35.8735 180.927 -103.425 98.9772 -15.6633 56.9401 -39.2769 PRESSAVG: 9559000 12.0306 5.47703 -17.2188 5.47704 34.9784 -8.36403 -17.2188 -8.36401 -26.7231 GPRESSAVG: 9559000 11.8064 5.15041 -17.6725 5.40361 35.1887 -8.46387 -17.2277 -9.05907 -26.9306 TIMING: 9559000 CPU: 25101.8, 0.00255016/step Wall: 25101.8, 0.00255016/step, 0.312395 hours remaining, 211.277344 MB of memory in use. ENERGY: 9559000 686.8743 1917.0617 1857.3213 113.3941 -212823.9597 18001.9093 0.0000 0.0000 34522.2194 -155725.1797 298.8615 -190247.3991 -155634.2627 299.6885 -160.7222 -134.1168 562416.3121 6.7620 6.6882 PRESSURE: 9560000 201.581 9.1153 -11.8657 9.11428 3.96548 105.846 -11.8662 105.846 84.2476 GPRESSURE: 9560000 230.283 -93.7596 -16.8304 10.2674 30.4898 132.788 -23.0549 119.356 122.138 PRESSAVG: 9560000 18.0988 12.2303 4.3756 12.2303 -3.33435 25.9184 4.37556 25.9184 -22.4847 GPRESSAVG: 9560000 17.9919 12.1374 4.08311 12.7227 -3.42231 25.8735 4.48506 26.2567 -22.3083 TIMING: 9560000 CPU: 25104.4, 0.00255068/step Wall: 25104.4, 0.00255068/step, 0.311749 hours remaining, 211.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9560000 661.3658 1857.6603 1854.0220 113.9896 -212854.1987 18260.1923 0.0000 0.0000 34418.3655 -155688.6032 297.9624 -190106.9686 -155591.3217 299.6119 96.5980 127.6372 561316.0100 -2.5734 -2.5796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9560000 WRITING COORDINATES TO RESTART FILE AT STEP 9560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25108.4 LDB: ============== END OF LOAD BALANCING =============== 25108.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25108.4 LDB: ============= START OF LOAD BALANCING ============== 25108.6 LDB: Largest compute 5830 load 0.020633 is 17.2% of average load 0.119777 LDB: Average compute 0.001365 is 1.1% of average load 0.119777 LDB: TIME 25108.7 LOAD: AVG 0.119777 MAX 0.161914 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.562 MB LDB: TIME 25108.7 LOAD: AVG 0.119777 MAX 0.161914 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 25108.7 LOAD: AVG 0.119777 MAX 0.161914 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: ============== END OF LOAD BALANCING =============== 25108.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25108.7 PRESSURE: 9561000 -52.5495 30.3875 13.4041 30.3878 51.165 287.115 13.4048 287.116 168.421 GPRESSURE: 9561000 11.3876 7.55607 52.6203 84.0776 56.6521 232.856 27.939 238.429 198.278 PRESSAVG: 9561000 20.4341 2.60237 -25.8959 2.60238 -29.8557 -3.34043 -25.8959 -3.34044 20.8918 GPRESSAVG: 9561000 20.5297 2.78765 -25.8849 2.09697 -29.9702 -3.26041 -25.6416 -3.35598 21.1783 TIMING: 9561000 CPU: 25106.9, 0.00258582/step Wall: 25106.9, 0.00258582/step, 0.315327 hours remaining, 209.078125 MB of memory in use. ENERGY: 9561000 661.8055 1865.2086 1837.6744 115.7000 -213523.9917 18331.4547 0.0000 0.0000 34640.3806 -156071.7679 299.8844 -190712.1485 -155971.6027 298.8482 55.6788 88.7727 560204.8863 3.8234 3.9126 PRESSURE: 9562000 273.765 20.5043 47.6867 20.5056 31.3488 -30.3706 47.6864 -30.3719 11.427 GPRESSURE: 9562000 272.952 13.545 97.4924 -4.89677 118.078 -37.1148 18.6094 -10.7669 22.2055 PRESSAVG: 9562000 -12.8118 -24.3824 13.6671 -24.3824 -15.5944 18.228 13.6671 18.228 29.8476 GPRESSAVG: 9562000 -12.6873 -24.1017 13.5448 -24.4551 -15.5718 17.9025 13.486 18.2545 29.7318 TIMING: 9562000 CPU: 25109.5, 0.00254641/step Wall: 25109.5, 0.00254641/step, 0.309813 hours remaining, 209.078125 MB of memory in use. ENERGY: 9562000 644.9607 1883.6089 1845.4646 106.6014 -213524.9197 18449.2436 0.0000 0.0000 34372.1687 -156222.8719 297.5625 -190595.0406 -156139.6862 297.9767 105.5137 137.7452 561199.5295 0.4805 0.4909 PRESSURE: 9563000 105.39 -120.549 29.9171 -120.548 -226.577 -134.598 29.9176 -134.599 -49.3177 GPRESSURE: 9563000 83.5877 -113.483 55.9004 -145.718 -134.057 -162.466 20.1787 -117.625 -28.2416 PRESSAVG: 9563000 -34.2042 -13.4051 2.18471 -13.4051 8.67053 9.49262 2.1847 9.49258 1.64881 GPRESSAVG: 9563000 -34.0462 -14.1474 2.10728 -12.7301 8.69789 9.51349 2.4978 9.30679 1.60835 TIMING: 9563000 CPU: 25112, 0.00255056/step Wall: 25112, 0.00255056/step, 0.30961 hours remaining, 209.078125 MB of memory in use. ENERGY: 9563000 606.0813 1860.7076 1834.5344 106.2500 -212973.2605 18019.9671 0.0000 0.0000 34536.4346 -156009.2856 298.9846 -190545.7202 -155910.4252 298.3384 -56.8348 -26.2370 562171.6567 -7.9616 -7.9133 PRESSURE: 9564000 41.2118 35.4418 1.31118 35.4426 -24.7908 -51.5658 1.31042 -51.5672 -60.278 GPRESSURE: 9564000 84.3222 79.164 -6.89411 27.164 3.55703 -136.665 4.50536 -18.2526 -42.2618 PRESSAVG: 9564000 -27.9515 -12.4585 -19.3594 -12.4585 15.0695 -18.0799 -19.3595 -18.0799 8.13128 GPRESSAVG: 9564000 -28.0129 -12.0893 -18.8697 -12.8813 15.23 -18.1005 -19.6627 -17.9326 7.86797 TIMING: 9564000 CPU: 25114.6, 0.002555/step Wall: 25114.6, 0.002555/step, 0.309439 hours remaining, 209.078125 MB of memory in use. ENERGY: 9564000 599.0255 1864.3890 1820.3862 106.5609 -212843.2924 18055.7023 0.0000 0.0000 34367.0930 -156030.1354 297.5186 -190397.2284 -155934.6463 298.6044 -14.6190 15.2058 562267.0503 -1.5836 -1.6383 LDB: ============= START OF LOAD BALANCING ============== 25118.6 LDB: ============== END OF LOAD BALANCING =============== 25118.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25118.6 LDB: ============= START OF LOAD BALANCING ============== 25118.9 LDB: Largest compute 5830 load 0.020714 is 17.3% of average load 0.119749 LDB: Average compute 0.001358 is 1.1% of average load 0.119749 LDB: TIME 25118.9 LOAD: AVG 0.119749 MAX 0.163213 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.621 MB LDB: TIME 25118.9 LOAD: AVG 0.119749 MAX 0.163213 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: TIME 25118.9 LOAD: AVG 0.119749 MAX 0.163213 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25118.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25118.9 PRESSURE: 9565000 -255.642 -90.1107 -88.7652 -90.1102 -150.345 -133.795 -88.7666 -133.795 -263.885 GPRESSURE: 9565000 -229.698 -58.1876 -84.293 -26.0963 -101.57 -130.805 -129.689 -106.867 -244.587 PRESSAVG: 9565000 -19.9002 -2.4262 -22.1601 -2.42617 10.0119 -12.6641 -22.1601 -12.664 13.5435 GPRESSAVG: 9565000 -20.028 -2.28052 -22.5807 -2.42795 10.1129 -12.75 -22.1872 -12.4355 13.5356 TIMING: 9565000 CPU: 25117.2, 0.00256279/step Wall: 25117.2, 0.00256279/step, 0.30967 hours remaining, 211.292969 MB of memory in use. ENERGY: 9565000 674.1503 1887.0985 1838.1513 110.6361 -212835.9820 17986.2407 0.0000 0.0000 34372.8683 -155966.8367 297.5686 -190339.7050 -155866.4277 298.4313 -223.2905 -191.9516 561712.8799 1.2184 1.2068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9565000 WRITING COORDINATES TO RESTART FILE AT STEP 9565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9566000 -278.928 -15.1466 -95.8726 -15.1466 -107.014 -17.4591 -95.8724 -17.4595 -108.312 GPRESSURE: 9566000 -234.83 -63.01 -69.3158 -26.6978 -61.5633 -2.08211 -154.001 -2.34028 -91.0891 PRESSAVG: 9566000 -16.1539 -19.4354 -16.7554 -19.4354 -24.9529 4.8628 -16.7554 4.86276 2.81629 GPRESSAVG: 9566000 -16.1463 -19.0872 -16.749 -19.8321 -24.9252 5.15503 -16.6053 4.41666 2.98044 TIMING: 9566000 CPU: 25119.8, 0.00265529/step Wall: 25119.8, 0.00265529/step, 0.32011 hours remaining, 211.292969 MB of memory in use. ENERGY: 9566000 694.2801 1872.2994 1823.6658 122.6816 -212977.5336 18049.7438 0.0000 0.0000 34354.7823 -156060.0808 297.4120 -190414.8630 -155976.9927 298.9699 -164.7513 -129.1607 563089.6538 -12.7635 -12.6970 PRESSURE: 9567000 68.6244 -14.5367 -116.514 -14.5359 113.069 85.0742 -116.513 85.0731 43.7255 GPRESSURE: 9567000 128.879 30.6074 -164.488 33.97 141.973 106.474 -110.486 93.6689 47.3384 PRESSAVG: 9567000 -10.9889 4.52705 -5.1455 4.52704 33.4223 39.5487 -5.14549 39.5487 -11.2427 GPRESSAVG: 9567000 -10.9804 3.90542 -4.7882 4.9669 33.3845 39.2464 -4.92471 39.9365 -11.3067 TIMING: 9567000 CPU: 25122.4, 0.00255694/step Wall: 25122.4, 0.00255694/step, 0.307543 hours remaining, 211.292969 MB of memory in use. ENERGY: 9567000 634.8822 1886.5920 1815.4228 118.7359 -213215.5481 18129.3214 0.0000 0.0000 34765.9549 -155864.6390 300.9715 -190630.5939 -155766.4641 298.4401 75.1396 106.0634 559694.3269 3.7302 3.6991 PRESSURE: 9568000 78.3588 -128.048 -105.662 -128.048 -53.8298 101.753 -105.661 101.754 -218.805 GPRESSURE: 9568000 100.14 -70.3121 -114.306 -193.002 -45.2584 85.499 -46.8455 119.753 -158.34 PRESSAVG: 9568000 25.5712 21.8516 -1.80128 21.8516 2.9871 27.2089 -1.80124 27.2089 2.75421 GPRESSAVG: 9568000 25.6341 22.0433 -2.08197 21.6498 2.86419 27.5079 -1.69114 27.0737 2.78344 TIMING: 9568000 CPU: 25124.9, 0.00255352/step Wall: 25124.9, 0.00255352/step, 0.306423 hours remaining, 211.292969 MB of memory in use. ENERGY: 9568000 634.5318 1880.4814 1828.7379 96.7033 -213128.3860 18160.1619 0.0000 0.0000 34584.3769 -155943.3928 299.3996 -190527.7697 -155842.9520 299.2631 -64.7585 -34.4860 561994.2096 10.4375 10.4273 LDB: ============= START OF LOAD BALANCING ============== 25128.9 LDB: ============== END OF LOAD BALANCING =============== 25128.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25128.9 LDB: ============= START OF LOAD BALANCING ============== 25129.2 LDB: Largest compute 5830 load 0.021929 is 18.3% of average load 0.119792 LDB: Average compute 0.001364 is 1.1% of average load 0.119792 LDB: TIME 25129.2 LOAD: AVG 0.119792 MAX 0.16286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.012 MB LDB: TIME 25129.2 LOAD: AVG 0.119792 MAX 0.16286 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: TIME 25129.2 LOAD: AVG 0.119792 MAX 0.16286 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25129.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25129.2 PRESSURE: 9569000 121.519 31.6908 -55.9567 31.6899 119.545 28.9354 -55.9579 28.9338 -112.299 GPRESSURE: 9569000 124.518 40.5951 -63.7497 121.406 205.671 3.18211 -64.5679 -65.0229 -102.623 PRESSAVG: 9569000 -33.7715 -15.1507 11.5599 -15.1507 10.1861 22.8527 11.5599 22.8527 16.0584 GPRESSAVG: 9569000 -33.5611 -14.9659 11.8519 -15.2009 10.2687 22.596 11.5665 23.0806 15.8687 TIMING: 9569000 CPU: 25127.5, 0.00256218/step Wall: 25127.5, 0.00256218/step, 0.30675 hours remaining, 211.398438 MB of memory in use. ENERGY: 9569000 673.9110 1897.7206 1824.0371 94.0040 -213094.9758 18070.5276 0.0000 0.0000 34368.5520 -156166.2235 297.5312 -190534.7755 -156071.8166 298.5899 42.9218 75.8554 561925.1326 -2.5090 -2.4745 PRESSURE: 9570000 -230.995 -98.9575 -146.897 -98.9572 -134.552 -185.017 -146.897 -185.017 38.3924 GPRESSURE: 9570000 -168.831 -122.255 -84.4409 -81.6932 -99.2957 -130.208 -145.284 -285.66 41.5408 PRESSAVG: 9570000 -0.940015 27.1364 -40.2632 27.1364 33.5672 -35.1831 -40.2632 -35.1831 -24.0344 GPRESSAVG: 9570000 -0.763723 26.9982 -40.5071 27.2199 33.4424 -35.2872 -40.7173 -35.41 -24.2329 TIMING: 9570000 CPU: 25130, 0.00255188/step Wall: 25130, 0.00255188/step, 0.304808 hours remaining, 211.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9570000 670.5512 1914.0237 1829.4832 102.3999 -213051.9151 18039.6120 0.0000 0.0000 34410.6277 -156085.2173 297.8954 -190495.8450 -155994.9941 298.4174 -109.0515 -75.5287 561953.4309 2.8643 2.8153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9570000 WRITING COORDINATES TO RESTART FILE AT STEP 9570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9571000 -195.74 -3.57328 -6.46592 -3.57442 -157.101 -30.6472 -6.46581 -30.6478 -167.511 GPRESSURE: 9571000 -204.005 0.59888 -31.4142 83.6335 -120.954 44.6131 95.273 -15.3548 -89.384 PRESSAVG: 9571000 7.0499 -3.38299 -7.06362 -3.38298 15.7384 -15.8902 -7.06361 -15.8902 -7.34428 GPRESSAVG: 9571000 6.59993 -2.96091 -7.16845 -3.50417 15.7474 -15.9259 -6.34191 -15.9834 -7.0438 TIMING: 9571000 CPU: 25132.6, 0.00260605/step Wall: 25132.6, 0.00260605/step, 0.310555 hours remaining, 211.722656 MB of memory in use. ENERGY: 9571000 649.5130 1872.5794 1824.9697 110.3277 -213321.2525 18115.7306 0.0000 0.0000 34583.9701 -156164.1620 299.3961 -190748.1321 -156059.0265 297.9941 -173.4508 -138.1141 560216.2015 5.1480 5.1012 PRESSURE: 9572000 159.556 -28.9283 -69.154 -28.9288 -82.7489 11.8142 -69.1535 11.8148 193.094 GPRESSURE: 9572000 184.73 -55.6878 -146.555 9.03093 -98.5668 47.5972 1.97721 -40.466 276.565 PRESSAVG: 9572000 14.0036 -12.5659 7.50718 -12.5658 22.0748 -29.9752 7.5072 -29.9752 -30.0003 GPRESSAVG: 9572000 14.1415 -13.2244 7.45142 -11.9163 22.0095 -29.4201 7.46089 -30.2259 -30.0995 TIMING: 9572000 CPU: 25135.2, 0.00254977/step Wall: 25135.2, 0.00254977/step, 0.303139 hours remaining, 211.722656 MB of memory in use. ENERGY: 9572000 628.8443 1912.3504 1824.8779 102.0287 -213233.2689 18454.4294 0.0000 0.0000 34503.6694 -155807.0689 298.7009 -190310.7383 -155716.0302 298.4480 89.9671 120.9094 562143.4852 2.0261 2.0172 LDB: ============= START OF LOAD BALANCING ============== 25139.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25139.2 LDB: =============== DONE WITH MIGRATION ================ 25139.2 LDB: ============= START OF LOAD BALANCING ============== 25139.5 LDB: Largest compute 5797 load 0.020380 is 17.0% of average load 0.119818 LDB: Average compute 0.001361 is 1.1% of average load 0.119818 LDB: TIME 25139.5 LOAD: AVG 0.119818 MAX 0.16242 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.348 MB LDB: TIME 25139.5 LOAD: AVG 0.119818 MAX 0.16242 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: TIME 25139.5 LOAD: AVG 0.119818 MAX 0.16242 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25139.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25139.5 PRESSURE: 9573000 -155.667 -79.0703 -71.9964 -79.0713 -128.237 -15.5397 -71.995 -15.5407 -88.946 GPRESSURE: 9573000 -131.425 -35.7296 -139.594 -18.3266 -90.8869 -11.3868 -51.291 -62.6578 -59.91 PRESSAVG: 9573000 -0.694243 -6.98666 3.23191 -6.98668 2.33201 13.2901 3.23192 13.29 -0.783861 GPRESSAVG: 9573000 -0.464082 -7.08586 3.37462 -7.37966 2.19145 13.2194 3.04321 13.9438 -0.744465 TIMING: 9573000 CPU: 25137.8, 0.002563/step Wall: 25137.8, 0.002563/step, 0.304001 hours remaining, 209.351562 MB of memory in use. ENERGY: 9573000 658.2633 1884.3751 1836.0386 98.6734 -212946.1672 17872.6824 0.0000 0.0000 34851.8939 -155744.2405 301.7155 -190596.1344 -155652.1709 299.5537 -124.2832 -94.0741 560209.4708 0.2846 0.3276 PRESSURE: 9574000 -51.9103 -201.298 -39.6755 -201.296 112.385 39.9723 -39.6741 39.9733 -304.334 GPRESSURE: 9574000 -51.3557 -237.177 -37.6219 -172.303 138.901 121.718 -65.3892 -62.2918 -226.818 PRESSAVG: 9574000 16.4307 12.739 -10.0454 12.739 24.7056 19.5777 -10.0454 19.5777 -42.2492 GPRESSAVG: 9574000 15.8593 12.9725 -10.1929 12.871 24.9424 19.523 -9.9339 19.4163 -41.8481 TIMING: 9574000 CPU: 25140.3, 0.00254844/step Wall: 25140.3, 0.00254844/step, 0.301565 hours remaining, 209.351562 MB of memory in use. ENERGY: 9574000 624.3229 1864.0252 1841.7438 126.9174 -212830.4564 18160.5903 0.0000 0.0000 34725.2784 -155487.5783 300.6194 -190212.8567 -155386.1010 299.7056 -81.2866 -46.4243 562469.5848 -0.3710 -0.3488 PRESSURE: 9575000 96.5965 8.14205 54.5341 8.14235 -21.8951 -57.2971 54.5342 -57.2988 -40.2937 GPRESSURE: 9575000 142.279 9.56381 82.2781 14.5655 34.1956 -10.1224 -31.182 -76.0192 -48.2038 PRESSAVG: 9575000 44.6001 -23.1373 -27.4191 -23.1373 -9.3271 -1.60357 -27.4191 -1.60354 -28.6126 GPRESSAVG: 9575000 44.9675 -22.4899 -27.4497 -24.0168 -9.31957 -1.70377 -27.6101 -1.42372 -28.8175 TIMING: 9575000 CPU: 25142.9, 0.00255042/step Wall: 25142.9, 0.00255042/step, 0.301091 hours remaining, 209.351562 MB of memory in use. ENERGY: 9575000 654.4957 1878.1864 1838.5617 99.9271 -212576.5689 18113.3125 0.0000 0.0000 34749.1766 -155242.9090 300.8263 -189992.0856 -155149.6967 300.1203 11.4693 42.7570 561337.8324 2.2201 2.2768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9575000 WRITING COORDINATES TO RESTART FILE AT STEP 9575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9576000 151.838 185.156 -162.985 185.158 251.079 122.271 -162.986 122.27 104.399 GPRESSURE: 9576000 217.858 234.263 -204.994 148.59 251.402 175.236 -158.968 136.529 114.463 PRESSAVG: 9576000 -19.0377 -11.3302 -8.55278 -11.3302 5.13988 2.25961 -8.55275 2.25959 15.3759 GPRESSAVG: 9576000 -19.2758 -11.4946 -8.34996 -11.2208 5.24913 2.30295 -8.78078 2.26521 15.4878 TIMING: 9576000 CPU: 25145.4, 0.00256962/step Wall: 25145.4, 0.00256962/step, 0.302644 hours remaining, 209.351562 MB of memory in use. ENERGY: 9576000 603.7428 1883.8940 1824.6803 92.9393 -212977.0774 18352.8178 0.0000 0.0000 34730.8759 -155488.1273 300.6679 -190219.0032 -155392.4117 300.7611 169.1053 194.5744 562383.3898 0.4927 0.4871 LDB: ============= START OF LOAD BALANCING ============== 25149.4 LDB: ============== END OF LOAD BALANCING =============== 25149.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25149.4 LDB: ============= START OF LOAD BALANCING ============== 25149.7 LDB: Largest compute 5830 load 0.022523 is 18.8% of average load 0.119766 LDB: Average compute 0.001361 is 1.1% of average load 0.119766 LDB: TIME 25149.7 LOAD: AVG 0.119766 MAX 0.161171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.406 MB LDB: TIME 25149.7 LOAD: AVG 0.119766 MAX 0.161171 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 25149.7 LOAD: AVG 0.119766 MAX 0.161171 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: ============== END OF LOAD BALANCING =============== 25149.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25149.7 PRESSURE: 9577000 -181.11 -90.5341 -107.733 -90.5341 163.679 -67.3554 -107.734 -67.3543 -70.5319 GPRESSURE: 9577000 -128.834 -144.423 -127.919 -97.5653 188.906 -44.6811 -134.466 -93.0986 -59.5271 PRESSAVG: 9577000 -43.6814 -30.6995 -14.5974 -30.6994 16.2091 -9.91776 -14.5974 -9.91776 23.8634 GPRESSAVG: 9577000 -43.5296 -31.1124 -14.5788 -30.2883 16.2044 -9.59399 -14.5284 -9.92422 23.8601 TIMING: 9577000 CPU: 25148, 0.00256788/step Wall: 25148, 0.00256788/step, 0.301726 hours remaining, 210.835938 MB of memory in use. ENERGY: 9577000 664.2541 1915.8401 1800.7581 94.9634 -212491.6945 18019.1571 0.0000 0.0000 34822.1575 -155174.5643 301.4581 -189996.7218 -155080.6248 300.0371 -29.3209 0.1816 563075.4244 -1.2029 -1.1550 PRESSURE: 9578000 -171.277 283.71 48.1377 283.712 -460.579 -59.1379 48.137 -59.1363 115.188 GPRESSURE: 9578000 -181.612 223.931 42.3112 343.309 -419.668 -95.7891 39.6287 -133.188 190.069 PRESSAVG: 9578000 -20.2685 -29.692 -9.72418 -29.692 6.75044 7.19272 -9.7242 7.19278 16.9351 GPRESSAVG: 9578000 -20.4435 -29.8068 -9.92808 -29.5841 6.72456 6.78786 -9.95337 6.9421 17.2944 TIMING: 9578000 CPU: 25150.5, 0.00255203/step Wall: 25150.5, 0.00255203/step, 0.299155 hours remaining, 210.906250 MB of memory in use. ENERGY: 9578000 649.9335 1865.8672 1837.9741 103.5203 -212410.3208 17980.3779 0.0000 0.0000 34448.9627 -155523.6851 298.2273 -189972.6478 -155434.8593 299.7395 -172.2227 -137.0705 563234.0180 1.1390 1.1918 PRESSURE: 9579000 -288.787 -148.522 24.5099 -148.522 64.8836 -32.5996 24.5093 -32.6021 -342.972 GPRESSURE: 9579000 -264.766 -136.968 117.974 -158.284 80.0918 -29.4811 -76.0211 -38.6208 -266.152 PRESSAVG: 9579000 6.70635 -3.50548 -12.2565 -3.50548 15.6677 15.3507 -12.2565 15.3508 -7.31 GPRESSAVG: 9579000 6.97417 -3.06803 -11.9725 -3.92823 15.9653 15.5863 -12.0865 15.513 -7.5239 TIMING: 9579000 CPU: 25153.1, 0.00254901/step Wall: 25153.1, 0.00254901/step, 0.298093 hours remaining, 210.906250 MB of memory in use. ENERGY: 9579000 628.0385 1818.4924 1807.1828 98.5827 -212871.8110 18060.0403 0.0000 0.0000 34532.2017 -155927.2726 298.9479 -190459.4744 -155831.9997 299.6135 -188.9584 -150.2754 562646.6621 5.0214 5.1385 WRITING VELOCITIES TO RESTART FILE AT STEP 9580000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9580000 WRITING COORDINATES TO RESTART FILE AT STEP 9580000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9580000 -281.714 -54.9059 -50.5169 -54.9058 117.603 66.4656 -50.5159 66.4663 -171.031 GPRESSURE: 9580000 -200.546 -72.3697 -10.1397 -84.2028 128.959 27.8717 28.5186 111.137 -166.244 PRESSAVG: 9580000 -13.8101 35.7014 -5.2359 35.7015 15.7411 -11.8413 -5.23588 -11.8413 3.80969 GPRESSAVG: 9580000 -13.9211 35.3131 -5.15356 35.9371 15.644 -12.05 -5.27497 -11.7727 3.96623 TIMING: 9580000 CPU: 25156.6, 0.00351091/step Wall: 25156.6, 0.00351091/step, 0.409606 hours remaining, 210.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9580000 617.6713 1918.0034 1859.2792 113.5465 -212648.6293 17955.6492 0.0000 0.0000 34514.6661 -155669.8135 298.7961 -190184.4797 -155577.2640 298.7672 -111.7137 -79.2768 563715.3020 1.9136 1.8963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9580000 LDB: ============= START OF LOAD BALANCING ============== 25160.6 LDB: ============== END OF LOAD BALANCING =============== 25160.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25160.6 LDB: ============= START OF LOAD BALANCING ============== 25160.9 LDB: Largest compute 5830 load 0.021902 is 18.3% of average load 0.119716 LDB: Average compute 0.001365 is 1.1% of average load 0.119716 LDB: TIME 25160.9 LOAD: AVG 0.119716 MAX 0.160424 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 25160.9 LOAD: AVG 0.119716 MAX 0.160424 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: TIME 25160.9 LOAD: AVG 0.119716 MAX 0.160424 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25160.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25160.9 PRESSURE: 9581000 -17.1631 -187.101 -12.6139 -187.1 -112.51 -41.5191 -12.6147 -41.519 68.9899 GPRESSURE: 9581000 51.3762 -190.257 24.9909 -26.843 -72.4103 10.1782 14.412 -49.3684 51.46 PRESSAVG: 9581000 -12.5756 11.1262 23.4097 11.1262 -19.876 4.35779 23.4097 4.35778 37.682 GPRESSAVG: 9581000 -12.6228 11.4073 23.5873 11.0825 -19.5191 4.54095 23.2401 4.16717 37.3604 TIMING: 9581000 CPU: 25159.2, 0.00256897/step Wall: 25159.2, 0.00256897/step, 0.299 hours remaining, 211.089844 MB of memory in use. ENERGY: 9581000 649.5187 1897.0554 1843.1409 113.0525 -212656.5050 18128.7482 0.0000 0.0000 34805.6318 -155219.3575 301.3150 -190024.9893 -155120.2749 299.9079 -20.2277 10.1420 562796.0782 1.7435 1.7395 PRESSURE: 9582000 -211.628 173.256 111.863 173.257 -286.491 -107.268 111.862 -107.267 -232.828 GPRESSURE: 9582000 -145.747 221.104 187.723 59.3153 -304.544 -109.076 109.291 -115.721 -179.214 PRESSAVG: 9582000 -4.63848 8.55806 11.7463 8.55803 0.465907 -13.7244 11.7463 -13.7244 9.12227 GPRESSAVG: 9582000 -4.6242 8.11793 11.3166 8.38822 0.440455 -13.9057 12.2382 -13.4184 9.13406 TIMING: 9582000 CPU: 25161.7, 0.00254874/step Wall: 25161.7, 0.00254874/step, 0.295937 hours remaining, 211.089844 MB of memory in use. ENERGY: 9582000 701.2064 1927.0140 1827.0152 97.6556 -212276.0311 17708.6081 0.0000 0.0000 34909.3943 -155105.1374 302.2133 -190014.5317 -155004.0439 301.2223 -243.6490 -209.8348 563126.4749 1.6499 1.6501 PRESSURE: 9583000 -34.6017 -91.6164 70.8604 -91.6172 -38.0949 -19.395 70.8603 -19.3941 -42.0516 GPRESSURE: 9583000 35.3714 -42.6806 90.3382 -108.55 -41.5133 1.94802 44.1357 -75.8466 4.86818 PRESSAVG: 9583000 -10.9375 -10.1697 12.7738 -10.1697 26.5174 27.4336 12.7738 27.4336 -15.8659 GPRESSAVG: 9583000 -10.8829 -10.1769 13.1361 -10.125 26.5483 27.1009 12.4718 27.6625 -15.9292 TIMING: 9583000 CPU: 25164.3, 0.00254803/step Wall: 25164.3, 0.00254803/step, 0.295146 hours remaining, 211.089844 MB of memory in use. ENERGY: 9583000 658.4447 1873.3948 1845.3465 109.5962 -212757.3405 18280.0780 0.0000 0.0000 34733.6334 -155256.8468 300.6917 -189990.4803 -155171.7647 300.5974 -38.2494 -0.4246 564737.5605 -0.0953 -0.0879 PRESSURE: 9584000 9.45488 54.1504 -89.2953 54.1498 191.04 36.0527 -89.2943 36.0527 174.159 GPRESSURE: 9584000 9.11586 40.9187 -125.713 25.3306 224.335 -32.4626 -11.8181 16.787 233.712 PRESSAVG: 9584000 -12.6519 5.49398 21.0753 5.49398 -13.3078 -10.383 21.0753 -10.383 30.2385 GPRESSAVG: 9584000 -12.9543 5.58056 20.707 5.62416 -13.2394 -10.2348 21.4323 -10.4526 30.179 TIMING: 9584000 CPU: 25166.8, 0.00254907/step Wall: 25166.8, 0.00254907/step, 0.294559 hours remaining, 211.089844 MB of memory in use. ENERGY: 9584000 658.7148 1930.2649 1814.3366 114.8978 -213031.6318 18413.0833 0.0000 0.0000 34744.7716 -155355.5628 300.7882 -190100.3344 -155259.5304 300.4956 124.8848 155.7209 562221.2100 1.4263 1.3284 LDB: ============= START OF LOAD BALANCING ============== 25170.8 LDB: ============== END OF LOAD BALANCING =============== 25170.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25170.8 LDB: ============= START OF LOAD BALANCING ============== 25171.1 LDB: Largest compute 5797 load 0.020981 is 17.5% of average load 0.119767 LDB: Average compute 0.001367 is 1.1% of average load 0.119767 LDB: TIME 25171.1 LOAD: AVG 0.119767 MAX 0.162549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 25171.1 LOAD: AVG 0.119767 MAX 0.162549 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 25171.1 LOAD: AVG 0.119767 MAX 0.162549 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25171.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25171.1 PRESSURE: 9585000 118.116 -130.437 140.39 -130.437 -193.87 103.812 140.391 103.811 -97.8689 GPRESSURE: 9585000 121.523 -120.789 247.019 -172.853 -139.502 85.1299 64.7935 95.713 -60.3465 PRESSAVG: 9585000 -10.5267 25.9871 23.5847 25.9871 25.6338 -16.25 23.5847 -16.25 -6.80674 GPRESSAVG: 9585000 -10.3028 25.6781 23.9712 25.3859 25.4211 -16.1456 23.6896 -15.87 -6.85268 TIMING: 9585000 CPU: 25169.4, 0.00256271/step Wall: 25169.4, 0.00256271/step, 0.295423 hours remaining, 209.898438 MB of memory in use. ENERGY: 9585000 659.4816 1918.4418 1812.3110 111.7945 -213129.5156 18304.0263 0.0000 0.0000 34705.2570 -155618.2034 300.4461 -190323.4604 -155531.7364 300.1095 -57.8742 -26.1087 563164.0749 2.7668 2.7552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9585000 WRITING COORDINATES TO RESTART FILE AT STEP 9585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9586000 -322.026 -75.7806 -38.7706 -75.7811 -166.818 73.6526 -38.77 73.6529 222.344 GPRESSURE: 9586000 -250.538 -2.01079 -111.415 18.8175 -192.345 96.8581 38.1775 144.523 271.473 PRESSAVG: 9586000 5.96832 6.58752 -0.354801 6.58753 11.5067 11.4948 -0.354823 11.4948 -23.9351 GPRESSAVG: 9586000 5.66409 6.9859 -0.152514 6.92149 11.6144 11.2554 -0.517466 11.245 -23.7477 TIMING: 9586000 CPU: 25172, 0.00261104/step Wall: 25172, 0.00261104/step, 0.300269 hours remaining, 209.898438 MB of memory in use. ENERGY: 9586000 622.8581 1880.7246 1832.3982 111.0600 -212465.0160 18026.0779 0.0000 0.0000 34670.4307 -155321.4665 300.1446 -189991.8972 -155222.9287 299.8587 -88.8330 -57.1365 563858.5661 -2.1534 -2.1564 PRESSURE: 9587000 -15.1656 58.3701 13.0935 58.3704 348.89 17.3369 13.0933 17.336 170.545 GPRESSURE: 9587000 -6.71431 -9.4443 45.3841 65.873 408.604 93.8641 -2.4179 -43.6852 196.559 PRESSAVG: 9587000 18.0609 -11.076 21.9382 -11.076 -3.95358 18.2616 21.9382 18.2616 19.072 GPRESSAVG: 9587000 18.3075 -11.1351 21.3715 -11.307 -3.99844 18.4129 22.0127 18.0454 19.0321 TIMING: 9587000 CPU: 25174.5, 0.0025573/step Wall: 25174.5, 0.0025573/step, 0.293379 hours remaining, 209.898438 MB of memory in use. ENERGY: 9587000 625.9242 1834.0704 1847.4778 104.5776 -212936.4148 18373.9042 0.0000 0.0000 34796.7043 -155353.7564 301.2377 -190150.4606 -155258.6032 300.0079 168.0898 199.4831 562746.4637 11.0598 11.1137 PRESSURE: 9588000 -228.822 -59.6407 -92.8219 -59.6404 32.2744 50.6983 -92.8226 50.6988 -74.2536 GPRESSURE: 9588000 -168.667 -100.173 -5.33863 1.31081 2.46473 33.1125 -140.413 47.971 -10.5919 PRESSAVG: 9588000 2.19361 7.82207 -1.63911 7.82211 26.7235 19.5604 -1.63911 19.5604 -14.5755 GPRESSAVG: 9588000 2.42823 7.82363 -1.54042 7.7786 26.571 19.54 -1.32353 19.684 -14.8187 TIMING: 9588000 CPU: 25177.1, 0.00255279/step Wall: 25177.1, 0.00255279/step, 0.292152 hours remaining, 209.898438 MB of memory in use. ENERGY: 9588000 630.5906 1880.4294 1821.0665 107.7147 -212692.1488 17983.9897 0.0000 0.0000 34676.4878 -155591.8700 300.1970 -190268.3578 -155503.0936 299.9474 -90.2672 -58.9314 560495.4681 4.7805 4.7268 LDB: ============= START OF LOAD BALANCING ============== 25181.1 LDB: ============== END OF LOAD BALANCING =============== 25181.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25181.1 LDB: ============= START OF LOAD BALANCING ============== 25181.4 LDB: Largest compute 5830 load 0.021287 is 17.8% of average load 0.119807 LDB: Average compute 0.001359 is 1.1% of average load 0.119807 LDB: TIME 25181.4 LOAD: AVG 0.119807 MAX 0.162383 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.148 MB LDB: TIME 25181.4 LOAD: AVG 0.119807 MAX 0.162383 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 25181.4 LOAD: AVG 0.119807 MAX 0.162383 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 25181.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25181.4 PRESSURE: 9589000 155.378 69.9366 23.1575 69.9361 -74.7713 40.1307 23.1569 40.132 -217.153 GPRESSURE: 9589000 151.515 4.84246 63.507 78.0165 -16.3382 33.187 2.96869 93.1987 -165.917 PRESSAVG: 9589000 -9.78349 16.6409 -3.77603 16.641 4.38761 23.7179 -3.77601 23.718 2.83134 GPRESSAVG: 9589000 -10.0581 16.537 -3.84224 16.7337 4.33062 23.9077 -3.85686 23.5977 2.91244 TIMING: 9589000 CPU: 25179.7, 0.00256799/step Wall: 25179.7, 0.00256799/step, 0.293179 hours remaining, 210.613281 MB of memory in use. ENERGY: 9589000 613.2623 1938.1035 1828.1073 114.2096 -212927.2240 18147.1849 0.0000 0.0000 34556.5204 -155729.8360 299.1585 -190286.3564 -155623.6947 299.9873 -45.5156 -10.2469 561919.6309 -0.8548 -0.9384 PRESSURE: 9590000 49.7066 46.4948 -32.7089 46.4939 -71.4501 -93.685 -32.7082 -93.6852 78.583 GPRESSURE: 9590000 39.7551 -10.6991 -31.7906 110.468 34.7412 -39.3604 -26.9106 -127.955 78.5575 PRESSAVG: 9590000 35.6315 -24.9295 3.21953 -24.9295 -26.7953 8.82538 3.21951 8.82537 2.18165 GPRESSAVG: 9590000 35.6835 -24.5269 3.28028 -25.2368 -26.7224 8.14028 3.3228 9.43653 1.80466 TIMING: 9590000 CPU: 25182.2, 0.00254992/step Wall: 25182.2, 0.00254992/step, 0.290408 hours remaining, 210.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9590000 628.9456 1876.4076 1806.9681 118.6358 -212864.1733 18111.8944 0.0000 0.0000 34596.7079 -155724.6140 299.5064 -190321.3219 -155633.4024 299.2100 18.9465 51.0179 561992.7240 3.6726 3.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9590000 WRITING COORDINATES TO RESTART FILE AT STEP 9590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9591000 -182.028 139.438 40.1361 139.438 -80.554 134.522 40.136 134.522 217.299 GPRESSURE: 9591000 -95.0484 73.2517 68.7007 233.107 -73.1785 206.707 -18.3635 101.17 217.967 PRESSAVG: 9591000 22.8181 -9.67376 8.57159 -9.67377 -5.95606 -8.06434 8.57162 -8.0643 -12.7741 GPRESSAVG: 9591000 22.8734 -9.77448 8.88894 -9.43192 -5.86312 -8.22601 8.24654 -7.53919 -12.8347 TIMING: 9591000 CPU: 25184.8, 0.00256835/step Wall: 25184.8, 0.00256835/step, 0.291794 hours remaining, 210.886719 MB of memory in use. ENERGY: 9591000 629.8964 1852.7008 1814.8313 96.3213 -212798.3278 18003.8644 0.0000 0.0000 34561.6443 -155839.0692 299.2028 -190400.7136 -155743.3345 299.5967 -15.0942 16.5800 561124.9823 1.3626 1.3919 PRESSURE: 9592000 -43.0019 -50.7651 26.9535 -50.7656 12.7751 41.4874 26.9525 41.4882 145.204 GPRESSURE: 9592000 15.2535 -16.378 44.485 -37.4694 37.1688 5.67974 62.983 69.7829 169.635 PRESSAVG: 9592000 -21.4121 30.5603 25.5185 30.5603 1.74872 7.76958 25.5185 7.76954 18.4407 GPRESSAVG: 9592000 -21.4552 30.6298 25.302 30.3395 1.54958 8.30746 25.915 7.28727 18.732 TIMING: 9592000 CPU: 25187.3, 0.00255247/step Wall: 25187.3, 0.00255247/step, 0.28928 hours remaining, 210.886719 MB of memory in use. ENERGY: 9592000 627.5827 1818.9422 1840.9350 105.8486 -213105.9798 18352.0828 0.0000 0.0000 34567.6709 -155792.9176 299.2550 -190360.5885 -155701.1697 299.5210 38.3256 74.0190 563852.4406 -0.4075 -0.3912 LDB: ============= START OF LOAD BALANCING ============== 25191.4 LDB: ============== END OF LOAD BALANCING =============== 25191.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25191.4 LDB: ============= START OF LOAD BALANCING ============== 25191.6 LDB: Largest compute 5797 load 0.022181 is 18.5% of average load 0.119743 LDB: Average compute 0.001357 is 1.1% of average load 0.119743 LDB: TIME 25191.6 LOAD: AVG 0.119743 MAX 0.165485 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 25191.6 LOAD: AVG 0.119743 MAX 0.165485 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 25191.6 LOAD: AVG 0.119743 MAX 0.165485 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25191.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25191.6 PRESSURE: 9593000 -104.727 -44.9936 -11.2582 -44.9938 25.6271 -42.4129 -11.2587 -42.4131 -106.943 GPRESSURE: 9593000 -33.0465 -42.0391 -63.0119 -24.8233 22.8119 3.27117 -72.6443 -33.0645 -83.6067 PRESSAVG: 9593000 23.9166 -6.11585 4.04961 -6.11583 -33.0708 -23.2625 4.04961 -23.2624 11.8109 GPRESSAVG: 9593000 24.0868 -6.15996 4.12021 -5.79535 -33.0617 -23.0312 3.44209 -23.6304 11.6211 TIMING: 9593000 CPU: 25189.9, 0.00257465/step Wall: 25189.9, 0.00257465/step, 0.291079 hours remaining, 209.863281 MB of memory in use. ENERGY: 9593000 674.3231 1891.8359 1829.1041 104.0238 -213416.3192 18356.8710 0.0000 0.0000 34560.2079 -155999.9533 299.1904 -190560.1612 -155906.3207 298.6928 -62.0142 -31.2804 562237.8988 0.8856 0.8821 PRESSURE: 9594000 -181.491 -115.184 -27.2344 -115.183 59.8849 58.6583 -27.2353 58.6592 -351.163 GPRESSURE: 9594000 -199.586 -116.323 8.37216 -106.324 137.092 65.4114 -53.4996 153.261 -335.366 PRESSAVG: 9594000 4.8235 11.4564 17.2832 11.4564 -7.46079 5.20411 17.2832 5.20412 -6.48512 GPRESSAVG: 9594000 4.77982 11.1668 16.9158 10.9488 -7.62321 5.39056 17.5232 5.19412 -6.25574 TIMING: 9594000 CPU: 25192.5, 0.00255519/step Wall: 25192.5, 0.00255519/step, 0.288169 hours remaining, 209.863281 MB of memory in use. ENERGY: 9594000 654.9097 1911.9899 1827.5014 104.0218 -212701.7364 17982.7783 0.0000 0.0000 34468.0322 -155752.5030 298.3924 -190220.5352 -155663.0052 298.5249 -157.5898 -132.6201 561696.0027 -3.0408 -3.0330 PRESSURE: 9595000 67.3507 -153.446 -127.303 -153.444 26.5979 -91.5988 -127.304 -91.5984 -136.817 GPRESSURE: 9595000 157.96 -153.14 -72.1722 -152.202 28.3521 -132.926 -157.687 -14.9928 -111.597 PRESSAVG: 9595000 -3.3688 24.8812 -38.1317 24.8812 -24.5276 -1.72366 -38.1317 -1.72369 12.3434 GPRESSAVG: 9595000 -3.56753 25.5096 -38.0805 24.6159 -24.5557 -2.03917 -38.1486 -1.10665 12.2991 TIMING: 9595000 CPU: 25195, 0.00255488/step Wall: 25195, 0.00255488/step, 0.287424 hours remaining, 209.863281 MB of memory in use. ENERGY: 9595000 648.4123 1843.7240 1810.6475 118.5169 -212675.7891 18051.4926 0.0000 0.0000 34462.0871 -155740.9088 298.3409 -190202.9959 -155649.4812 299.2694 -14.2896 24.9050 562264.8468 -5.1843 -5.2747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9595000 WRITING COORDINATES TO RESTART FILE AT STEP 9595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9596000 -182.279 13.3412 85.8433 13.3406 -96.9694 -140.273 85.8422 -140.272 -50.0073 GPRESSURE: 9596000 -185.067 5.97294 70.3914 -1.46055 -42.3073 -123.856 96.0904 -119.603 5.8623 PRESSAVG: 9596000 9.80691 7.7343 -20.3198 7.73434 -16.9057 9.41128 -20.3197 9.41124 11.6661 GPRESSAVG: 9596000 9.66282 7.46134 -20.0047 7.82354 -16.6204 9.49292 -20.2168 8.69043 11.4671 TIMING: 9596000 CPU: 25197.6, 0.00260855/step Wall: 25197.6, 0.00260855/step, 0.292737 hours remaining, 209.863281 MB of memory in use. ENERGY: 9596000 615.0377 1869.7844 1820.8192 110.5746 -212580.8587 17905.7931 0.0000 0.0000 34618.2975 -155640.5522 299.6933 -190258.8497 -155547.2137 299.3285 -109.7518 -73.8373 562088.7390 1.5224 1.5032 LDB: ============= START OF LOAD BALANCING ============== 25201.6 LDB: ============== END OF LOAD BALANCING =============== 25201.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25201.6 LDB: ============= START OF LOAD BALANCING ============== 25201.9 LDB: Largest compute 5797 load 0.021753 is 18.2% of average load 0.119792 LDB: Average compute 0.001360 is 1.1% of average load 0.119792 LDB: TIME 25201.9 LOAD: AVG 0.119792 MAX 0.16021 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 25201.9 LOAD: AVG 0.119792 MAX 0.16021 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: TIME 25201.9 LOAD: AVG 0.119792 MAX 0.16021 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25201.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25201.9 PRESSURE: 9597000 -151.78 23.7097 -21.3828 23.7096 -59.9543 90.9803 -21.3829 90.9791 -46.6239 GPRESSURE: 9597000 -155.338 -44.2483 -2.43248 38.3974 -7.878 3.30819 -36.5415 135.764 -0.519213 PRESSAVG: 9597000 17.3159 -9.38511 25.9921 -9.38511 8.09212 -2.76683 25.9921 -2.76687 -11.8726 GPRESSAVG: 9597000 17.4655 -9.54472 25.6874 -9.14469 7.83521 -2.7394 26.1968 -2.48615 -11.9184 TIMING: 9597000 CPU: 25200.2, 0.00256599/step Wall: 25200.2, 0.00256599/step, 0.287248 hours remaining, 211.917969 MB of memory in use. ENERGY: 9597000 635.9365 1882.7999 1821.9023 119.4294 -212688.3704 18053.4726 0.0000 0.0000 34664.6081 -155510.2217 300.0942 -190174.8297 -155414.5701 299.6584 -86.1193 -54.5783 563324.3383 4.5118 4.4608 PRESSURE: 9598000 46.3325 61.4887 38.4076 61.488 113.685 219.541 38.4072 219.538 152.624 GPRESSURE: 9598000 92.7202 62.3823 47.4903 45.6989 121.234 251.667 22.7005 247.421 215.599 PRESSAVG: 9598000 -26.7402 -6.30014 -15.6432 -6.30019 13.176 -7.62165 -15.6431 -7.62162 17.3119 GPRESSAVG: 9598000 -26.7336 -6.77045 -15.0169 -6.2287 13.2725 -8.14623 -15.5357 -7.73476 17.3573 TIMING: 9598000 CPU: 25202.8, 0.00255649/step Wall: 25202.8, 0.00255649/step, 0.285475 hours remaining, 211.917969 MB of memory in use. ENERGY: 9598000 600.3110 1880.0297 1821.3249 93.0058 -213117.5453 18325.7683 0.0000 0.0000 34378.2160 -156018.8897 297.6149 -190397.1057 -155919.8158 299.1290 104.2140 143.1844 562758.3401 1.2492 1.2987 PRESSURE: 9599000 141.839 -50.663 132.102 -50.6622 97.3132 -41.3262 132.101 -41.326 231.049 GPRESSURE: 9599000 158.657 -104.208 130.58 -94.3607 137.498 -1.56042 102.555 -87.3331 275.956 PRESSAVG: 9599000 5.65079 29.8064 19.2378 29.8064 -2.26368 32.6687 19.2378 32.6686 -3.40208 GPRESSAVG: 9599000 5.6627 30.1089 18.8045 29.9671 -2.24875 33.2529 19.5271 32.5532 -3.47108 TIMING: 9599000 CPU: 25205.3, 0.00255668/step Wall: 25205.3, 0.00255668/step, 0.284786 hours remaining, 211.917969 MB of memory in use. ENERGY: 9599000 602.1919 1958.3022 1836.6376 113.0154 -213389.1201 18452.2906 0.0000 0.0000 34658.5526 -155768.1297 300.0418 -190426.6823 -155674.4963 298.8246 156.7337 190.7037 560833.4909 -0.0050 -0.0190 PRESSURE: 9600000 141.601 -11.1898 71.6697 -11.1892 -10.184 70.5359 71.6704 70.535 139.72 GPRESSURE: 9600000 171.072 -75.3286 62.1836 -84.8839 -11.9516 33.6312 98.9227 106.149 216.371 PRESSAVG: 9600000 -4.08507 7.14489 -30.2192 7.14486 -1.00559 37.8744 -30.2192 37.8744 30.9524 GPRESSAVG: 9600000 -4.14739 7.10273 -30.1105 6.88409 -1.00484 37.9415 -30.6575 37.9814 31.1078 TIMING: 9600000 CPU: 25207.9, 0.00255634/step Wall: 25207.9, 0.00255634/step, 0.284037 hours remaining, 211.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9600000 660.7425 1908.1698 1792.5091 92.0653 -213129.2965 18415.6915 0.0000 0.0000 34390.9767 -155869.1416 297.7253 -190260.1183 -155777.1878 299.0722 90.3791 125.1636 560924.1213 8.6206 8.6518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9600000 WRITING COORDINATES TO RESTART FILE AT STEP 9600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25211.9 LDB: ============== END OF LOAD BALANCING =============== 25211.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25211.9 LDB: ============= START OF LOAD BALANCING ============== 25212.2 LDB: Largest compute 5797 load 0.021760 is 18.2% of average load 0.119788 LDB: Average compute 0.001368 is 1.1% of average load 0.119788 LDB: TIME 25212.2 LOAD: AVG 0.119788 MAX 0.163267 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 25212.2 LOAD: AVG 0.119788 MAX 0.163267 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: TIME 25212.2 LOAD: AVG 0.119788 MAX 0.163267 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: ============== END OF LOAD BALANCING =============== 25212.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25212.2 PRESSURE: 9601000 -198.425 -80.7968 -13.6176 -80.7967 -126.224 -90.201 -13.6177 -90.2005 -83.6324 GPRESSURE: 9601000 -153.442 -95.9223 17.0822 -57.1472 -102.58 -143.681 -5.50453 -48.6209 -52.9938 PRESSAVG: 9601000 -7.25935 22.8794 20.1451 22.8794 -4.30967 -7.63698 20.1451 -7.63701 17.5058 GPRESSAVG: 9601000 -7.4175 22.9008 20.0066 22.788 -4.10737 -7.73706 20.5003 -7.84254 17.6217 TIMING: 9601000 CPU: 25210.5, 0.00260185/step Wall: 25210.5, 0.00260185/step, 0.288371 hours remaining, 209.863281 MB of memory in use. ENERGY: 9601000 612.5129 1878.0632 1841.2992 105.0118 -212891.4808 17863.6504 0.0000 0.0000 34727.3766 -155863.5667 300.6376 -190590.9433 -155763.6018 298.6248 -136.0936 -103.0051 561287.0730 1.9789 2.0323 PRESSURE: 9602000 -332.518 53.6272 -26.4243 53.6277 -213.16 160.732 -26.4247 160.732 -182.343 GPRESSURE: 9602000 -289.549 14.6259 -66.0769 145.08 -155.666 43.5525 22.8491 116.031 -184.279 PRESSAVG: 9602000 -11.3869 -10.5828 -1.4847 -10.5828 19.959 -27.3123 -1.48468 -27.3123 7.73657 GPRESSAVG: 9602000 -11.0625 -10.8019 -1.35058 -9.8716 20.0084 -27.4465 -1.16354 -27.1458 7.7477 TIMING: 9602000 CPU: 25213, 0.00255479/step Wall: 25213, 0.00255479/step, 0.282447 hours remaining, 210.066406 MB of memory in use. ENERGY: 9602000 656.7005 1881.5392 1865.5901 102.8148 -212563.7160 17881.4288 0.0000 0.0000 34360.7169 -155814.9256 297.4634 -190175.6425 -155718.1305 298.5474 -242.6734 -209.8312 563653.5466 5.4362 5.5645 PRESSURE: 9603000 7.25264 -27.337 -170.301 -27.3366 154.472 71.1375 -170.302 71.1376 -91.311 GPRESSURE: 9603000 69.8486 -114.472 -286.703 -1.65059 136.503 14.8545 -72.5346 90.9218 -42.9773 PRESSAVG: 9603000 -29.021 -14.3203 22.5004 -14.3203 17.5159 0.487047 22.5003 0.487045 29.2678 GPRESSAVG: 9603000 -28.9118 -13.8666 22.7006 -15.2091 17.5268 0.785753 21.9661 0.234944 29.5221 TIMING: 9603000 CPU: 25215.6, 0.00255094/step Wall: 25215.6, 0.00255094/step, 0.281313 hours remaining, 210.066406 MB of memory in use. ENERGY: 9603000 627.4127 1952.3189 1823.3046 102.5714 -213137.4024 18265.3555 0.0000 0.0000 34653.7122 -155712.7272 299.9998 -190366.4394 -155626.3114 299.0829 23.4712 54.4581 562925.8545 5.9209 6.0457 PRESSURE: 9604000 -213.746 -87.1373 -43.2707 -87.1381 -286.46 -36.0014 -43.271 -36.0009 -204.964 GPRESSURE: 9604000 -219.961 -66.022 -47.1487 -114.344 -233.608 26.3162 -58.1464 -16.1357 -153.786 PRESSAVG: 9604000 27.1348 -4.42067 -10.1009 -4.42066 -0.0535906 16.5701 -10.1009 16.5701 -38.7164 GPRESSAVG: 9604000 27.46 -5.12224 -9.92643 -3.59053 0.147032 16.3124 -9.76394 16.7144 -39.2431 TIMING: 9604000 CPU: 25218.1, 0.00255443/step Wall: 25218.1, 0.00255443/step, 0.280987 hours remaining, 210.066406 MB of memory in use. ENERGY: 9604000 673.9051 1845.8073 1856.5366 117.0870 -212864.7484 18022.3534 0.0000 0.0000 34443.2107 -155905.8483 298.1775 -190349.0590 -155812.1761 299.4125 -235.0566 -202.4516 563590.8416 -3.8784 -3.8787 LDB: ============= START OF LOAD BALANCING ============== 25222.1 LDB: ============== END OF LOAD BALANCING =============== 25222.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25222.1 LDB: ============= START OF LOAD BALANCING ============== 25222.4 LDB: Largest compute 5830 load 0.021244 is 17.7% of average load 0.119784 LDB: Average compute 0.001357 is 1.1% of average load 0.119784 LDB: TIME 25222.4 LOAD: AVG 0.119784 MAX 0.164601 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.793 MB LDB: TIME 25222.4 LOAD: AVG 0.119784 MAX 0.164601 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.797 MB LDB: TIME 25222.4 LOAD: AVG 0.119784 MAX 0.164601 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.797 MB LDB: ============== END OF LOAD BALANCING =============== 25222.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25222.4 PRESSURE: 9605000 -200.563 132.457 -195.252 132.457 -220.646 4.6677 -195.252 4.66755 -121.097 GPRESSURE: 9605000 -159.319 203.215 -153.445 83.2675 -227.253 6.36512 -201.104 -81.0204 -66.3287 PRESSAVG: 9605000 8.78358 9.60816 8.65158 9.60815 -17.152 5.59011 8.6516 5.59009 0.0998972 GPRESSAVG: 9605000 8.93367 9.94114 8.33478 9.25357 -17.3169 5.70634 8.78529 5.66047 0.258424 TIMING: 9605000 CPU: 25220.7, 0.00257316/step Wall: 25220.7, 0.00257316/step, 0.282333 hours remaining, 210.578125 MB of memory in use. ENERGY: 9605000 642.1568 1908.5454 1856.1336 117.4208 -212899.4860 17946.5275 0.0000 0.0000 34555.9985 -155872.7034 299.1539 -190428.7019 -155783.5126 298.9851 -180.7686 -150.9670 561508.3283 -2.7562 -2.7083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9605000 WRITING COORDINATES TO RESTART FILE AT STEP 9605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9606000 -200.892 -10.8726 -116.892 -10.872 -146.235 -44.2979 -116.891 -44.2979 -128.004 GPRESSURE: 9606000 -207.953 -19.9204 -74.3446 -100.417 -29.3212 110.135 -61.8934 -172.909 -138.739 PRESSAVG: 9606000 22.2829 19.9217 -26.9773 19.9217 8.84374 14.7559 -26.9773 14.7559 -32.8369 GPRESSAVG: 9606000 22.3913 20.2173 -27.0838 19.4585 8.89373 14.5268 -26.7806 14.7914 -33.0895 TIMING: 9606000 CPU: 25223.3, 0.00257939/step Wall: 25223.3, 0.00257939/step, 0.2823 hours remaining, 210.578125 MB of memory in use. ENERGY: 9606000 641.8581 1869.3821 1848.1808 101.7711 -212815.9709 17857.9322 0.0000 0.0000 34544.0287 -155952.8178 299.0503 -190496.8465 -155856.2485 298.8867 -158.3769 -125.3376 561183.7285 -0.5701 -0.6015 PRESSURE: 9607000 117.626 42.4379 -113.733 42.437 213.944 -11.6223 -113.733 -11.6235 -29.4318 GPRESSURE: 9607000 146.724 78.9228 17.7469 46.732 271.669 -38.862 -235.359 -5.52623 -28.6508 PRESSAVG: 9607000 -12.7925 -3.56413 -15.4264 -3.56416 28.003 -14.2189 -15.4263 -14.2189 -9.48584 GPRESSAVG: 9607000 -12.766 -4.17791 -15.6057 -3.55408 28.1718 -14.197 -15.3846 -14.51 -9.62357 TIMING: 9607000 CPU: 25225.8, 0.00255944/step Wall: 25225.8, 0.00255944/step, 0.279405 hours remaining, 210.578125 MB of memory in use. ENERGY: 9607000 641.8727 1914.1170 1848.0517 121.1935 -212992.7036 18370.8824 0.0000 0.0000 34676.3490 -155420.2372 300.1958 -190096.5862 -155324.3817 299.2599 100.7127 129.9140 561198.8951 1.9082 1.9274 PRESSURE: 9608000 -94.894 -48.1061 87.2076 -48.1073 95.8294 84.9728 87.2065 84.9719 -117.803 GPRESSURE: 9608000 -101.884 10.1378 173.154 -117.896 121.933 99.8258 146.548 93.4473 -41.0929 PRESSAVG: 9608000 -2.16174 -33.7483 14.8038 -33.7483 18.4551 12.9493 14.8038 12.9493 -33.7119 GPRESSAVG: 9608000 -2.19072 -33.7057 15.0701 -33.3347 18.443 13.3342 14.5943 12.9557 -33.7604 TIMING: 9608000 CPU: 25228.4, 0.00255875/step Wall: 25228.4, 0.00255875/step, 0.278619 hours remaining, 210.578125 MB of memory in use. ENERGY: 9608000 642.9168 1866.6425 1819.2764 113.0235 -212729.2463 18128.6152 0.0000 0.0000 34558.6172 -155600.1548 299.1766 -190158.7720 -155504.7741 299.5936 -38.9558 -7.0147 562929.8678 -5.8062 -5.8361 LDB: ============= START OF LOAD BALANCING ============== 25232.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25232.4 LDB: =============== DONE WITH MIGRATION ================ 25232.4 LDB: ============= START OF LOAD BALANCING ============== 25232.7 LDB: Largest compute 5797 load 0.022621 is 18.9% of average load 0.119805 LDB: Average compute 0.001357 is 1.1% of average load 0.119805 LDB: TIME 25232.7 LOAD: AVG 0.119805 MAX 0.16277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 25232.7 LOAD: AVG 0.119805 MAX 0.16277 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: TIME 25232.7 LOAD: AVG 0.119805 MAX 0.16277 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25232.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25232.7 PRESSURE: 9609000 183.105 3.6001 29.215 3.6006 -28.6141 -8.10323 29.2145 -8.10243 -316.996 GPRESSURE: 9609000 197.103 14.253 57.7297 -8.09512 -32.7664 48.4041 19.354 -43.7087 -233.549 PRESSAVG: 9609000 35.9332 -19.0054 -38.396 -19.0054 11.4502 -2.98366 -38.396 -2.98367 -48.6432 GPRESSAVG: 9609000 35.8116 -18.2809 -38.4708 -19.4634 11.3805 -3.38282 -37.9577 -2.8123 -48.618 TIMING: 9609000 CPU: 25231, 0.00256781/step Wall: 25231, 0.00256781/step, 0.278893 hours remaining, 210.031250 MB of memory in use. ENERGY: 9609000 634.1795 1853.5312 1858.2909 115.0434 -212740.8036 18123.9177 0.0000 0.0000 34546.7573 -155609.0836 299.0739 -190155.8409 -155516.4143 299.6748 -54.1684 -23.0706 562477.4437 -0.4199 -0.4753 PRESSURE: 9610000 -299.163 -71.1943 -65.4811 -71.1952 -417.209 -58.4568 -65.4818 -58.4566 -373.945 GPRESSURE: 9610000 -277.07 -88.2481 -90.2439 -45.4481 -346.661 -107.128 -131.447 -39.041 -359.971 PRESSAVG: 9610000 19.3509 -21.5608 28.1379 -21.5608 1.55676 -11.9757 28.1379 -11.9758 -6.60696 GPRESSAVG: 9610000 19.3388 -22.0685 27.976 -21.251 1.62924 -11.7783 28.1933 -11.9305 -6.57048 TIMING: 9610000 CPU: 25233.5, 0.00255774/step Wall: 25233.5, 0.00255774/step, 0.277088 hours remaining, 210.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9610000 653.5551 1921.0590 1844.0638 113.8221 -212336.6021 17617.6781 0.0000 0.0000 34629.2459 -155557.1780 299.7880 -190186.4238 -155461.0787 299.1960 -363.4388 -327.9008 563299.1527 4.7669 4.7992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9610000 WRITING COORDINATES TO RESTART FILE AT STEP 9610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9611000 -530.214 -161.492 -64.1826 -161.493 -40.8969 -289.152 -64.1816 -289.152 82.9721 GPRESSURE: 9611000 -475.732 -154.655 0.0028463 -136.181 31.2384 -244.56 -200.057 -322.216 55.9121 PRESSAVG: 9611000 12.5116 4.59142 -14.5804 4.59145 -0.0141851 -12.6517 -14.5803 -12.6517 2.8895 GPRESSAVG: 9611000 12.8011 5.13001 -14.4568 4.57605 -0.410327 -12.7123 -14.846 -12.9913 2.94957 TIMING: 9611000 CPU: 25236.3, 0.00277486/step Wall: 25236.3, 0.00277486/step, 0.299839 hours remaining, 210.085938 MB of memory in use. ENERGY: 9611000 672.3054 1856.5313 1865.0883 116.0698 -212510.2351 18033.6787 0.0000 0.0000 34402.8300 -155563.7316 297.8279 -189966.5616 -155471.9962 299.5437 -162.7130 -129.5270 562994.8045 5.1290 5.1135 PRESSURE: 9612000 -94.8779 -183.558 -86.0126 -183.559 -197.84 -134.182 -86.013 -134.184 -295.853 GPRESSURE: 9612000 -75.67 -177.173 -101.498 -175.106 -166.516 -128.636 -78.3369 -127.158 -253.618 PRESSAVG: 9612000 -43.8617 23.1797 16.2152 23.1797 29.3911 -10.3327 16.2152 -10.3327 -1.79702 GPRESSAVG: 9612000 -44.1478 22.9313 16.4037 22.9489 29.3014 -10.6911 15.9388 -10.05 -1.65257 TIMING: 9612000 CPU: 25238.9, 0.00255662/step Wall: 25238.9, 0.00255662/step, 0.275547 hours remaining, 210.085938 MB of memory in use. ENERGY: 9612000 652.1740 1853.5254 1826.4253 120.0285 -212701.1241 18011.2367 0.0000 0.0000 34601.2834 -155636.4508 299.5460 -190237.7342 -155534.4776 299.7762 -196.1904 -165.2681 564313.0790 -5.4225 -5.4997 LDB: ============= START OF LOAD BALANCING ============== 25242.9 LDB: ============== END OF LOAD BALANCING =============== 25242.9 LDB: =============== DONE WITH MIGRATION ================ 25242.9 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25243.1 LDB: Largest compute 5797 load 0.022054 is 18.4% of average load 0.119799 LDB: Average compute 0.001359 is 1.1% of average load 0.119799 LDB: TIME 25243.1 LOAD: AVG 0.119799 MAX 0.161446 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.465 MB LDB: TIME 25243.1 LOAD: AVG 0.119799 MAX 0.161446 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: TIME 25243.1 LOAD: AVG 0.119799 MAX 0.161446 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: ============== END OF LOAD BALANCING =============== 25243.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25243.1 PRESSURE: 9613000 174.622 -22.4945 -71.0821 -22.4959 68.5764 -104.032 -71.083 -104.033 -38.2471 GPRESSURE: 9613000 160.48 -39.7826 -75.1014 -56.9217 106.377 -59.8762 -56.5475 -25.8565 34.3633 PRESSAVG: 9613000 -14.0905 4.05622 10.0134 4.05621 6.54657 -9.20682 10.0134 -9.20677 9.08525 GPRESSAVG: 9613000 -14.0725 3.52015 9.89876 4.89471 6.46103 -9.02708 10.3955 -9.54815 9.22279 TIMING: 9613000 CPU: 25241.4, 0.00256521/step Wall: 25241.4, 0.00256521/step, 0.27576 hours remaining, 210.464844 MB of memory in use. ENERGY: 9613000 602.0871 1918.3223 1820.6480 104.9657 -212691.4482 18105.2519 0.0000 0.0000 34488.8519 -155651.3213 298.5726 -190140.1732 -155558.8055 299.2600 68.3172 100.4066 560644.3650 0.5138 0.5371 PRESSURE: 9614000 50.1752 -93.1068 -65.2 -93.1059 -139.098 -180.411 -65.1997 -180.411 -119.398 GPRESSURE: 9614000 93.1348 -47.9532 20.0271 -82.7227 -146.024 -187.626 -120.6 -196.001 -57.3106 PRESSAVG: 9614000 -34.1956 11.5709 2.87845 11.571 -1.78074 -9.68865 2.87844 -9.6886 39.9766 GPRESSAVG: 9614000 -34.2332 11.7103 3.24192 11.4334 -1.71784 -9.9379 2.44117 -9.35295 39.6418 TIMING: 9614000 CPU: 25244, 0.00254751/step Wall: 25244, 0.00254751/step, 0.27315 hours remaining, 210.667969 MB of memory in use. ENERGY: 9614000 617.3320 1840.4030 1841.2764 104.2939 -212699.0055 18042.4200 0.0000 0.0000 34525.3240 -155727.9561 298.8884 -190253.2801 -155633.7338 299.0997 -69.4402 -36.7334 562760.8923 1.3334 1.2302 PRESSURE: 9615000 -201.883 -158.745 -128.974 -158.746 -204.308 -63.2619 -128.973 -63.2609 -5.1313 GPRESSURE: 9615000 -158.082 -153.823 -127.485 -173.632 -194.562 -105.941 -28.8658 -45.1227 43.7825 PRESSAVG: 9615000 22.237 -26.1523 9.14886 -26.1523 15.4153 -4.39515 9.14885 -4.39521 -20.0955 GPRESSAVG: 9615000 22.1671 -25.6617 8.68847 -26.219 15.1378 -4.10941 9.36593 -4.56246 -19.9185 TIMING: 9615000 CPU: 25246.5, 0.00255272/step Wall: 25246.5, 0.00255272/step, 0.272999 hours remaining, 210.667969 MB of memory in use. ENERGY: 9615000 645.6368 1799.7662 1837.2532 108.8433 -212719.6513 18040.1651 0.0000 0.0000 34552.3091 -155735.6775 299.1220 -190287.9866 -155648.3811 299.3612 -137.1075 -102.9536 562674.2284 5.8523 5.7955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9615000 WRITING COORDINATES TO RESTART FILE AT STEP 9615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9616000 -225.762 -27.1388 -256.456 -27.1403 -212.684 -61.0877 -256.457 -61.0873 73.8037 GPRESSURE: 9616000 -205.635 -39.5517 -245.985 22.0484 -179.535 -20.5602 -225.697 -9.36596 120.508 PRESSAVG: 9616000 -30.0582 -15.7238 14.8037 -15.7238 -17.1787 -14.5667 14.8037 -14.5668 38.9289 GPRESSAVG: 9616000 -29.9609 -15.7103 15.4658 -15.7492 -16.9047 -14.4592 14.36 -14.4521 38.7599 TIMING: 9616000 CPU: 25249.1, 0.00260008/step Wall: 25249.1, 0.00260008/step, 0.277342 hours remaining, 210.667969 MB of memory in use. ENERGY: 9616000 620.8304 1922.4621 1807.6562 119.2798 -212890.2590 18026.3617 0.0000 0.0000 34422.1739 -155971.4950 297.9954 -190393.6689 -155881.8487 299.1098 -121.5473 -88.2204 561967.0308 -2.7693 -2.7019 LDB: ============= START OF LOAD BALANCING ============== 25253.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25253.1 LDB: =============== DONE WITH MIGRATION ================ 25253.1 LDB: ============= START OF LOAD BALANCING ============== 25253.4 LDB: Largest compute 5830 load 0.021330 is 17.8% of average load 0.119714 LDB: Average compute 0.001359 is 1.1% of average load 0.119714 LDB: TIME 25253.4 LOAD: AVG 0.119714 MAX 0.16302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.441 MB LDB: TIME 25253.4 LOAD: AVG 0.119714 MAX 0.16302 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.445 MB LDB: TIME 25253.4 LOAD: AVG 0.119714 MAX 0.16302 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25253.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25253.4 PRESSURE: 9617000 -336.719 89.9093 -30.6682 89.9091 -101.598 97.7006 -30.6685 97.703 -115.016 GPRESSURE: 9617000 -250.044 126.362 -2.40621 83.4195 -73.7852 -5.38898 -4.44525 149.639 -114.797 PRESSAVG: 9617000 -10.3674 -20.9035 18.3671 -20.9035 -40.8192 36.2842 18.367 36.2841 47.0785 GPRESSAVG: 9617000 -10.3237 -21.0945 18.104 -20.9667 -41.1164 35.9445 18.6111 36.3727 47.1825 TIMING: 9617000 CPU: 25251.7, 0.00256324/step Wall: 25251.7, 0.00256324/step, 0.2727 hours remaining, 210.464844 MB of memory in use. ENERGY: 9617000 641.8644 1895.7211 1822.6621 115.8482 -212669.3745 17859.6717 0.0000 0.0000 34568.5183 -155765.0888 299.2623 -190333.6070 -155672.0428 299.1682 -184.4443 -146.2088 563961.9642 -1.3694 -1.4192 PRESSURE: 9618000 133.491 -81.0721 69.1654 -81.072 -56.2958 86.4298 69.1654 86.4297 -33.7969 GPRESSURE: 9618000 212.15 -93.9083 57.7846 -143.073 -13.1641 125.407 99.3028 102.452 -56.1432 PRESSAVG: 9618000 6.63366 -21.9144 17.6207 -21.9144 -31.9618 -35.0488 17.6207 -35.0487 26.1632 GPRESSAVG: 9618000 6.66481 -21.983 17.3562 -21.7722 -31.9106 -35.1291 17.6675 -35.4662 25.8921 TIMING: 9618000 CPU: 25254.2, 0.00255259/step Wall: 25254.2, 0.00255259/step, 0.270858 hours remaining, 210.613281 MB of memory in use. ENERGY: 9618000 642.6319 1862.5836 1831.3440 116.0510 -212511.7759 18051.8757 0.0000 0.0000 34523.5642 -155483.7254 298.8731 -190007.2897 -155390.3498 299.6020 14.4661 47.6143 562348.4695 0.2784 0.2155 PRESSURE: 9619000 -16.4832 7.71685 -212.333 7.71677 -214.613 19.7716 -212.332 19.77 49.2661 GPRESSURE: 9619000 -10.0199 -38.4131 -208.265 55.0285 -129.51 -24.8409 -186.369 133.322 57.1899 PRESSAVG: 9619000 6.38853 41.7945 -0.578644 41.7945 1.39231 -6.57957 -0.57866 -6.5796 -2.58005 GPRESSAVG: 9619000 6.23579 41.9243 -0.310794 41.578 1.0558 -6.06546 -0.5465 -6.48679 -2.16756 TIMING: 9619000 CPU: 25256.8, 0.00254823/step Wall: 25256.8, 0.00254823/step, 0.269688 hours remaining, 210.613281 MB of memory in use. ENERGY: 9619000 647.5192 1870.5572 1858.1075 103.3873 -212907.9323 18202.6705 0.0000 0.0000 34445.5789 -155780.1117 298.1980 -190225.6906 -155683.3794 299.2094 -60.6100 -27.4468 563479.4108 1.7336 1.7080 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9620000 WRITING COORDINATES TO RESTART FILE AT STEP 9620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9620000 -284.474 -189.671 -151.135 -189.671 -127.437 68.6584 -151.135 68.6587 -40.2585 GPRESSURE: 9620000 -302.015 -244.374 -157.076 -116.31 -79.8992 123.711 -215.377 28.14 36.3978 PRESSAVG: 9620000 0.4022 -22.2278 0.099426 -22.2278 -4.61347 -3.36957 0.0994007 -3.36955 38.1128 GPRESSAVG: 9620000 0.194031 -22.4142 -0.25646 -22.2359 -4.20559 -3.64569 -0.00639209 -3.58768 37.5479 TIMING: 9620000 CPU: 25259.4, 0.00257129/step Wall: 25259.4, 0.00257129/step, 0.271414 hours remaining, 210.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9620000 619.1046 1871.0193 1840.6985 112.4228 -212415.3651 17860.0113 0.0000 0.0000 34410.9650 -155701.1436 297.8984 -190112.1086 -155603.0825 299.2474 -150.7231 -115.1720 562511.1425 11.3005 11.1788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9620000 WRITING VELOCITIES TO RESTART FILE AT STEP 9620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25263.4 LDB: ============== END OF LOAD BALANCING =============== 25263.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25263.4 LDB: ============= START OF LOAD BALANCING ============== 25263.6 LDB: Largest compute 5797 load 0.021657 is 18.1% of average load 0.119839 LDB: Average compute 0.001362 is 1.1% of average load 0.119839 LDB: TIME 25263.6 LOAD: AVG 0.119839 MAX 0.16421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.125 MB LDB: TIME 25263.6 LOAD: AVG 0.119839 MAX 0.16421 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 25263.6 LOAD: AVG 0.119839 MAX 0.16421 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: ============== END OF LOAD BALANCING =============== 25263.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25263.7 PRESSURE: 9621000 -239.094 75.1218 22.7929 75.1221 -84.2362 -202.321 22.7935 -202.319 -90.5394 GPRESSURE: 9621000 -217.942 125.269 44.6882 99.4817 -12.5631 -194.028 51.6717 -183.518 -90.3445 PRESSAVG: 9621000 -2.70872 -5.96359 -48.8381 -5.96361 -16.4686 -39.3804 -48.8382 -39.3804 12.634 GPRESSAVG: 9621000 -2.38758 -6.12368 -48.477 -5.82976 -16.8329 -39.1098 -48.8858 -39.265 12.9367 TIMING: 9621000 CPU: 25261.9, 0.00257856/step Wall: 25261.9, 0.00257856/step, 0.271465 hours remaining, 211.089844 MB of memory in use. ENERGY: 9621000 626.1166 1890.0523 1865.1860 101.5884 -212936.1136 17997.0787 0.0000 0.0000 34680.2845 -155775.8071 300.2299 -190456.0916 -155671.1539 298.9204 -137.9565 -106.9498 562524.3274 -2.1811 -2.0946 PRESSURE: 9622000 200.377 45.7357 11.6801 45.7359 -12.4331 -116.848 11.6788 -116.847 79.4133 GPRESSURE: 9622000 238.195 57.9486 29.5465 88.4908 40.3567 -171.507 -71.8406 -61.2985 103.173 PRESSAVG: 9622000 -9.67611 -14.8746 2.78564 -14.8746 9.57761 0.958478 2.78563 0.958451 -4.46212 GPRESSAVG: 9622000 -9.83194 -14.7988 2.76061 -15.0026 9.72878 0.677203 2.89968 1.22978 -4.54621 TIMING: 9622000 CPU: 25264.5, 0.00255245/step Wall: 25264.5, 0.00255245/step, 0.268007 hours remaining, 211.089844 MB of memory in use. ENERGY: 9622000 626.7992 1894.7270 1848.0746 111.7193 -213162.6460 18295.3117 0.0000 0.0000 34411.9528 -155974.0614 297.9069 -190386.0142 -155882.7529 298.7737 89.1190 127.2414 561795.5571 -1.5202 -1.5498 PRESSURE: 9623000 -99.1203 81.8773 98.3973 81.8768 -53.3573 46.8311 98.3977 46.8316 -154.009 GPRESSURE: 9623000 -91.5748 162.011 145.367 -6.24695 -13.6245 91.5054 89.7818 -19.0002 -101.694 PRESSAVG: 9623000 -40.4201 -43.5322 3.99765 -43.5322 32.6175 -16.6172 3.99766 -16.6171 15.8319 GPRESSAVG: 9623000 -40.7299 -43.2703 4.00127 -43.5028 32.9985 -16.3474 4.02858 -17.1325 15.6854 TIMING: 9623000 CPU: 25267, 0.00255533/step Wall: 25267, 0.00255533/step, 0.2676 hours remaining, 211.347656 MB of memory in use. ENERGY: 9623000 649.2538 1864.8889 1822.5419 103.4780 -212884.5837 18060.4774 0.0000 0.0000 34725.3983 -155658.5455 300.6204 -190383.9438 -155570.0933 299.2589 -102.1622 -68.9643 563501.5922 2.6764 2.6513 PRESSURE: 9624000 -164.977 9.12632 -176.736 9.12666 -343.603 47.5939 -176.735 47.5955 55.5375 GPRESSURE: 9624000 -107.215 -23.8313 -248.877 86.5898 -269.04 67.5601 -77.8645 30.9149 11.9676 PRESSAVG: 9624000 -22.5458 48.2493 4.35833 48.2493 8.28807 6.76957 4.35834 6.76961 12.0718 GPRESSAVG: 9624000 -22.21 47.9967 4.05063 48.3038 7.99988 6.40963 4.66339 7.12424 11.8578 TIMING: 9624000 CPU: 25269.6, 0.00255299/step Wall: 25269.6, 0.00255299/step, 0.266646 hours remaining, 211.347656 MB of memory in use. ENERGY: 9624000 642.5646 1863.6362 1838.5537 112.5886 -212577.8247 18034.1981 0.0000 0.0000 34424.2123 -155662.0712 298.0131 -190086.2835 -155559.2241 299.6519 -151.0140 -121.4292 563080.2569 -0.7286 -0.7841 LDB: ============= START OF LOAD BALANCING ============== 25273.6 LDB: ============== END OF LOAD BALANCING =============== 25273.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25273.6 LDB: ============= START OF LOAD BALANCING ============== 25273.9 LDB: Largest compute 5797 load 0.021616 is 18.0% of average load 0.119776 LDB: Average compute 0.001365 is 1.1% of average load 0.119776 LDB: TIME 25273.9 LOAD: AVG 0.119776 MAX 0.164816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25273.9 LOAD: AVG 0.119776 MAX 0.164816 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 25273.9 LOAD: AVG 0.119776 MAX 0.164816 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25273.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25273.9 PRESSURE: 9625000 163.032 -36.828 121.156 -36.8276 131.786 -60.6021 121.155 -60.6022 43.0664 GPRESSURE: 9625000 102.257 -25.7764 80.7023 42.4213 178.622 -102.718 111.688 -37.0577 138.778 PRESSAVG: 9625000 18.7806 4.98817 10.7982 4.98817 -12.1018 9.80734 10.7983 9.8073 -3.17313 GPRESSAVG: 9625000 18.2874 5.07653 10.9329 4.8469 -12.0378 9.67342 10.2554 9.61319 -2.953 TIMING: 9625000 CPU: 25272.2, 0.00256831/step Wall: 25272.2, 0.00256831/step, 0.267532 hours remaining, 210.050781 MB of memory in use. ENERGY: 9625000 667.6813 1873.1238 1831.9138 106.3973 -212915.0863 18437.0982 0.0000 0.0000 34815.2838 -155183.5881 301.3986 -189998.8719 -155087.9310 299.9131 112.6282 139.8856 563615.3494 1.1686 1.0989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9625000 WRITING COORDINATES TO RESTART FILE AT STEP 9625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9626000 -290.124 -177.03 -89.8152 -177.029 -158.187 -68.9468 -89.8142 -68.9464 -160.793 GPRESSURE: 9626000 -274.287 -209.107 -179.85 -83.7269 -147.066 -71.3669 -4.48686 -42.1174 -90.6538 PRESSAVG: 9626000 -20.066 -7.91658 -41.472 -7.91661 0.388268 1.55949 -41.472 1.55945 48.4454 GPRESSAVG: 9626000 -20.0665 -7.90221 -42.0008 -7.8349 0.219211 1.16267 -41.4128 2.20962 48.5045 TIMING: 9626000 CPU: 25274.8, 0.00262926/step Wall: 25274.8, 0.00262926/step, 0.273151 hours remaining, 210.050781 MB of memory in use. ENERGY: 9626000 626.7348 1878.2431 1811.2479 103.1225 -212349.5654 17783.0387 0.0000 0.0000 34572.3439 -155574.8345 299.2954 -190147.1784 -155484.6217 299.8399 -203.0344 -170.6691 563015.6949 9.5892 9.5524 PRESSURE: 9627000 -123.58 43.1617 -108.972 43.1602 -143.271 77.5643 -108.972 77.5629 -172.084 GPRESSURE: 9627000 -110.844 76.7414 -71.5904 -11.6968 -130.627 132.271 9.37996 102.349 -83.4466 PRESSAVG: 9627000 -16.5172 -14.9643 -13.4593 -14.9643 22.8531 0.745964 -13.4593 0.745918 8.08483 GPRESSAVG: 9627000 -16.4676 -15.084 -13.1211 -15.0237 23.0435 1.11778 -13.6315 -0.0745335 7.92881 TIMING: 9627000 CPU: 25277.3, 0.0025499/step Wall: 25277.3, 0.0025499/step, 0.264198 hours remaining, 210.050781 MB of memory in use. ENERGY: 9627000 654.2944 1856.0115 1812.6415 102.2788 -212372.8169 17902.7654 0.0000 0.0000 34526.4316 -155518.3938 298.8980 -190044.8253 -155420.0636 299.2912 -146.3119 -108.3059 562714.8670 4.8069 4.8349 PRESSURE: 9628000 -147.421 67.856 116.584 67.8555 -104.338 -35.7951 116.585 -35.7971 -256.595 GPRESSURE: 9628000 -171.941 61.9043 191.847 106.39 -58.713 -73.9185 84.2099 -47.1594 -177.191 PRESSAVG: 9628000 -30.3543 -24.6824 42.2865 -24.6825 10.9671 -4.14925 42.2864 -4.14929 28.9863 GPRESSAVG: 9628000 -30.5912 -24.6486 42.5466 -24.8712 10.85 -4.66516 42.2499 -3.88354 29.2386 TIMING: 9628000 CPU: 25279.9, 0.00255033/step Wall: 25279.9, 0.00255033/step, 0.263534 hours remaining, 210.050781 MB of memory in use. ENERGY: 9628000 654.9611 1895.1611 1841.3515 89.6410 -212793.4525 17996.1305 0.0000 0.0000 34233.6800 -156082.5274 296.3636 -190316.2074 -155984.7204 299.1303 -169.4514 -135.9483 562708.0250 3.1997 3.1658 LDB: ============= START OF LOAD BALANCING ============== 25283.9 LDB: ============== END OF LOAD BALANCING =============== 25283.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25283.9 LDB: ============= START OF LOAD BALANCING ============== 25284.2 LDB: Largest compute 5797 load 0.022456 is 18.8% of average load 0.119753 LDB: Average compute 0.001365 is 1.1% of average load 0.119753 LDB: TIME 25284.2 LOAD: AVG 0.119753 MAX 0.161794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.336 MB LDB: TIME 25284.2 LOAD: AVG 0.119753 MAX 0.161794 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 25284.2 LOAD: AVG 0.119753 MAX 0.161794 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25284.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25284.2 PRESSURE: 9629000 14.2993 -59.4016 4.34917 -59.4016 283.858 53.6355 4.34956 53.6347 158.224 GPRESSURE: 9629000 79.6255 -120.082 4.16105 13.7885 217.313 76.3186 18.783 95.5458 257.818 PRESSAVG: 9629000 22.6316 -10.5243 -17.7909 -10.5243 -12.3081 -14.1278 -17.7909 -14.1278 -13.8424 GPRESSAVG: 9629000 22.9469 -10.4159 -18.1603 -10.8153 -12.1153 -13.6753 -17.8666 -14.3744 -14.2261 TIMING: 9629000 CPU: 25282.5, 0.00256121/step Wall: 25282.5, 0.00256121/step, 0.263947 hours remaining, 210.578125 MB of memory in use. ENERGY: 9629000 651.3772 1930.2298 1825.6945 122.7288 -213414.9451 18417.1411 0.0000 0.0000 34463.9699 -156003.8039 298.3572 -190467.7737 -155907.7038 298.0133 152.1272 184.9188 560519.6346 -1.1730 -1.1315 PRESSURE: 9630000 162.592 38.667 -130.103 38.6661 5.19406 25.2047 -130.103 25.2054 92.7017 GPRESSURE: 9630000 189.074 47.1542 -81.0029 13.1698 93.8046 -40.5315 -126.881 42.1218 93.7132 PRESSAVG: 9630000 17.3112 -15.6482 14.5078 -15.6482 -21.4705 28.8628 14.5079 28.8628 20.4373 GPRESSAVG: 9630000 17.3155 -15.7571 14.9821 -15.733 -21.6203 29.096 14.3832 28.4734 20.5433 TIMING: 9630000 CPU: 25285, 0.002553/step Wall: 25285, 0.002553/step, 0.262392 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9630000 620.0230 1910.7163 1825.7778 106.3389 -213339.5605 18282.8316 0.0000 0.0000 34661.1011 -155932.7718 300.0638 -190593.8729 -155844.1571 298.4292 86.8294 125.5305 560821.5230 5.4260 5.4129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9630000 WRITING COORDINATES TO RESTART FILE AT STEP 9630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9631000 109.926 -138.735 -125.943 -138.735 -200.531 2.78066 -125.943 2.78122 18.2286 GPRESSURE: 9631000 140.674 -94.4573 -137.701 -101.668 -174.262 -44.6028 -53.1074 -60.2584 64.7439 PRESSAVG: 9631000 0.815318 -34.1344 7.85026 -34.1344 -31.4701 -15.2222 7.85024 -15.2222 52.8851 GPRESSAVG: 9631000 0.639045 -33.8706 7.04718 -34.2118 -31.4778 -15.1502 8.46422 -14.9957 53.0877 TIMING: 9631000 CPU: 25287.6, 0.00258847/step Wall: 25287.6, 0.00258847/step, 0.265318 hours remaining, 210.578125 MB of memory in use. ENERGY: 9631000 608.1266 1891.4187 1827.6709 105.2821 -213116.3764 18341.9384 0.0000 0.0000 34504.6501 -155837.2895 298.7094 -190341.9396 -155742.3035 298.9271 -24.1254 10.3853 563405.8446 7.4101 7.4163 PRESSURE: 9632000 302.575 -8.71051 -53.2523 -8.7096 91.821 -98.8143 -53.2511 -98.813 7.73521 GPRESSURE: 9632000 282.514 69.4246 -39.7109 75.4445 115.681 -114.919 -183.38 -63.3571 115.253 PRESSAVG: 9632000 -46.6664 -22.2889 -3.88767 -22.2889 22.4853 -4.463 -3.88768 -4.46296 14.5912 GPRESSAVG: 9632000 -46.5686 -22.8707 -3.4913 -22.3627 22.6723 -4.21024 -4.19407 -4.27844 14.4286 TIMING: 9632000 CPU: 25290.1, 0.0025458/step Wall: 25290.1, 0.0025458/step, 0.260237 hours remaining, 210.578125 MB of memory in use. ENERGY: 9632000 624.8720 1865.2656 1835.2351 93.4183 -213703.7233 18527.8201 0.0000 0.0000 34688.0509 -156069.0613 300.2971 -190757.1122 -155975.7427 297.9494 134.0437 171.1493 561242.1768 -3.1966 -3.1559 LDB: ============= START OF LOAD BALANCING ============== 25294.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25294.2 LDB: =============== DONE WITH MIGRATION ================ 25294.2 LDB: ============= START OF LOAD BALANCING ============== 25294.4 LDB: Largest compute 5797 load 0.023223 is 19.4% of average load 0.119795 LDB: Average compute 0.001365 is 1.1% of average load 0.119795 LDB: TIME 25294.4 LOAD: AVG 0.119795 MAX 0.165547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 25294.4 LOAD: AVG 0.119795 MAX 0.165547 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 25294.4 LOAD: AVG 0.119795 MAX 0.165547 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: ============== END OF LOAD BALANCING =============== 25294.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25294.4 PRESSURE: 9633000 -95.5464 -159.899 41.7621 -159.898 -139.393 2.17473 41.7627 2.17477 1.73005 GPRESSURE: 9633000 -79.389 -227.128 130.303 -157.863 -126.741 100.58 38.2475 -22.0532 58.7892 PRESSAVG: 9633000 17.5589 18.7628 15.7952 18.7628 -4.06332 -8.6914 15.7953 -8.69136 -7.56283 GPRESSAVG: 9633000 17.559 19.1366 15.34 18.6056 -3.98566 -8.4109 15.8545 -8.89976 -7.6253 TIMING: 9633000 CPU: 25292.7, 0.00256139/step Wall: 25292.7, 0.00256139/step, 0.26112 hours remaining, 209.792969 MB of memory in use. ENERGY: 9633000 630.1932 1821.8461 1816.8933 93.4783 -213155.9588 18128.5093 0.0000 0.0000 34654.6009 -156010.4377 300.0075 -190665.0386 -155917.5976 298.5566 -77.7365 -49.1136 563532.4731 1.9776 1.9827 PRESSURE: 9634000 -308.129 -47.5632 -0.540882 -47.563 48.0681 75.633 -0.540384 75.6319 25.3883 GPRESSURE: 9634000 -320.468 -20.3132 -2.71397 -106.802 84.0396 95.3318 -32.7781 67.0756 106.13 PRESSAVG: 9634000 -13.6338 21.1898 -30.9575 21.1898 3.35042 -20.6248 -30.9575 -20.6248 25.4733 GPRESSAVG: 9634000 -13.3445 20.7696 -30.3582 21.2071 3.20482 -20.4925 -31.3055 -21.0247 25.3787 TIMING: 9634000 CPU: 25295.3, 0.00254682/step Wall: 25295.3, 0.00254682/step, 0.258927 hours remaining, 209.792969 MB of memory in use. ENERGY: 9634000 647.4676 1874.3136 1860.7072 116.4913 -213123.5904 18357.5239 0.0000 0.0000 34479.4354 -155787.6514 298.4911 -190267.0868 -155694.5854 298.5107 -78.2241 -43.4327 562641.6116 5.0633 5.0797 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9635000 WRITING COORDINATES TO RESTART FILE AT STEP 9635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9635000 -305.887 -76.1212 -29.3859 -76.1209 -81.2785 40.4274 -29.3851 40.4266 132.112 GPRESSURE: 9635000 -266.871 -115.007 34.01 -35.0621 -29.2332 43.2045 54.125 -15.7131 140.055 PRESSAVG: 9635000 -18.0003 -24.3812 -4.41335 -24.3812 -5.4359 5.8812 -4.41335 5.88117 4.30349 GPRESSAVG: 9635000 -18.2893 -23.8324 -4.49495 -24.1722 -5.20814 5.69801 -4.51814 6.4118 4.25586 TIMING: 9635000 CPU: 25297.8, 0.00256649/step Wall: 25297.8, 0.00256649/step, 0.260214 hours remaining, 209.792969 MB of memory in use. ENERGY: 9635000 604.6657 1970.9559 1847.4859 126.3427 -212879.1729 18130.8191 0.0000 0.0000 34524.4486 -155674.4550 298.8808 -190198.9036 -155577.0553 299.0510 -85.0177 -52.0165 563135.0390 -6.3776 -6.4139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9635000 PRESSURE: 9636000 -54.073 11.2923 -10.4749 11.2923 -136.348 -69.4641 -10.474 -69.4635 -268.551 GPRESSURE: 9636000 -82.8033 22.9212 -130.666 -2.16438 -71.3618 -44.2429 36.3699 -64.9556 -199.464 PRESSAVG: 9636000 14.4436 16.9362 7.4385 16.9362 -7.43717 -15.111 7.43851 -15.1111 -10.8706 GPRESSAVG: 9636000 14.3332 16.7562 7.48471 17.0038 -7.53963 -14.7994 7.82076 -15.0293 -10.8188 TIMING: 9636000 CPU: 25300.4, 0.00255265/step Wall: 25300.4, 0.00255265/step, 0.258102 hours remaining, 209.792969 MB of memory in use. ENERGY: 9636000 659.1930 1858.4079 1833.3720 117.4988 -212764.5904 18032.1689 0.0000 0.0000 34530.5010 -155733.4489 298.9332 -190263.9498 -155645.4135 299.7957 -152.9905 -117.8764 561604.3786 -1.2881 -1.3417 LDB: ============= START OF LOAD BALANCING ============== 25304.4 LDB: ============== END OF LOAD BALANCING =============== 25304.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25304.4 LDB: ============= START OF LOAD BALANCING ============== 25304.6 LDB: Largest compute 5797 load 0.021083 is 17.6% of average load 0.119810 LDB: Average compute 0.001362 is 1.1% of average load 0.119810 LDB: TIME 25304.7 LOAD: AVG 0.11981 MAX 0.163701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.793 MB LDB: TIME 25304.7 LOAD: AVG 0.11981 MAX 0.163701 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.797 MB LDB: TIME 25304.7 LOAD: AVG 0.11981 MAX 0.163701 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25304.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25304.7 PRESSURE: 9637000 -91.5381 -153.06 -70.3082 -153.06 -201.465 -2.81498 -70.3083 -2.81366 137.853 GPRESSURE: 9637000 -89.7985 -197.936 -63.7195 -136.938 -167.543 -40.249 -76.5291 32.1375 196.059 PRESSAVG: 9637000 12.4386 -2.33431 33.7412 -2.33431 14.2994 6.02096 33.7412 6.02097 -13.9993 GPRESSAVG: 9637000 12.4617 -1.86396 33.7746 -2.39071 14.2806 5.46337 33.9215 6.04117 -14.2204 TIMING: 9637000 CPU: 25302.9, 0.00256843/step Wall: 25302.9, 0.00256843/step, 0.258983 hours remaining, 211.335938 MB of memory in use. ENERGY: 9637000 648.2211 1846.4022 1858.0387 113.1014 -212762.5274 17946.3320 0.0000 0.0000 34479.5084 -155870.9236 298.4918 -190350.4319 -155771.6869 298.5201 -51.7166 -20.4276 561114.8445 4.2462 4.1740 PRESSURE: 9638000 -27.8407 -59.9079 27.0043 -59.9081 107.831 -93.0851 27.0035 -93.0858 -85.9083 GPRESSURE: 9638000 49.1613 -26.8617 14.5473 -126.044 93.5986 -24.7975 43.4849 -99.1697 -51.0694 PRESSAVG: 9638000 -10.5897 -14.4865 -11.5565 -14.4866 -11.1201 -1.97619 -11.5565 -1.97618 20.4761 GPRESSAVG: 9638000 -10.5378 -14.9453 -11.4529 -14.5372 -11.1973 -1.33714 -12.0696 -2.26991 20.4685 TIMING: 9638000 CPU: 25305.5, 0.00255111/step Wall: 25305.5, 0.00255111/step, 0.256528 hours remaining, 211.406250 MB of memory in use. ENERGY: 9638000 645.6116 1875.1410 1854.7044 113.7703 -213024.9070 18190.0199 0.0000 0.0000 34781.0410 -155564.6187 301.1021 -190345.6597 -155465.4654 299.4566 -1.9726 30.5635 561981.8540 -0.4112 -0.4222 PRESSURE: 9639000 116.883 28.1778 150.123 28.1756 -111.433 164.036 150.122 164.036 30.6824 GPRESSURE: 9639000 137.782 15.6051 209.948 48.7285 -36.8103 153.603 140.154 167.573 35.844 PRESSAVG: 9639000 -13.7734 6.3878 26.4661 6.38778 -26.3032 -13.6762 26.4661 -13.6762 44.9226 GPRESSAVG: 9639000 -13.8655 6.46842 26.5934 6.38188 -25.7487 -13.6635 26.9593 -13.7466 44.6308 TIMING: 9639000 CPU: 25308, 0.00255481/step Wall: 25308, 0.00255481/step, 0.256191 hours remaining, 211.406250 MB of memory in use. ENERGY: 9639000 643.8526 1974.9469 1823.2217 114.1180 -213128.7060 18276.1203 0.0000 0.0000 34476.5046 -155819.9419 298.4657 -190296.4465 -155727.8035 299.3087 12.0443 45.6052 562802.8792 1.6154 1.6722 PRESSURE: 9640000 194.361 187.258 -3.22152 187.258 -110.634 -25.1657 -3.22028 -25.1663 -98.4468 GPRESSURE: 9640000 214.167 232.698 -40.7898 175.269 -49.3145 -32.9597 -41.32 -135.67 -72.2298 PRESSAVG: 9640000 -11.3716 -36.0222 -14.0692 -36.0222 -14.4919 11.2256 -14.0692 11.2256 24.8425 GPRESSAVG: 9640000 -11.2184 -35.9886 -14.133 -36.4066 -14.7742 11.0833 -14.3295 10.9356 25.0542 TIMING: 9640000 CPU: 25310.6, 0.00255797/step Wall: 25310.6, 0.00255797/step, 0.255797 hours remaining, 211.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9640000 656.7356 1921.6670 1834.9417 95.5169 -213472.0606 18352.0783 0.0000 0.0000 34657.3419 -155953.7792 300.0313 -190611.1211 -155860.4977 299.2206 -4.9069 30.8741 562248.1112 -0.3403 -0.3128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9640000 WRITING COORDINATES TO RESTART FILE AT STEP 9640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25314.8 LDB: ============== END OF LOAD BALANCING =============== 25314.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25314.8 LDB: ============= START OF LOAD BALANCING ============== 25315.1 LDB: Largest compute 5797 load 0.022065 is 18.4% of average load 0.119758 LDB: Average compute 0.001359 is 1.1% of average load 0.119758 LDB: TIME 25315.1 LOAD: AVG 0.119758 MAX 0.162223 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.562 MB LDB: TIME 25315.1 LOAD: AVG 0.119758 MAX 0.162223 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: TIME 25315.1 LOAD: AVG 0.119758 MAX 0.162223 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: ============== END OF LOAD BALANCING =============== 25315.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25315.1 PRESSURE: 9641000 -125.666 -120.172 191.194 -120.171 51.5918 -132.603 191.193 -132.603 -96.2472 GPRESSURE: 9641000 -47.9831 -30.7731 86.8531 -95.9685 63.1206 -159.193 263.481 -111.432 -82.8829 PRESSAVG: 9641000 33.9558 31.7444 11.0906 31.7443 -6.44294 1.50025 11.0906 1.50023 -0.975701 GPRESSAVG: 9641000 33.709 31.6296 10.9065 31.8529 -6.51846 1.37712 10.9982 1.58288 -0.944783 TIMING: 9641000 CPU: 25313.4, 0.0027641/step Wall: 25313.4, 0.0027641/step, 0.275642 hours remaining, 209.816406 MB of memory in use. ENERGY: 9641000 623.3355 1880.1148 1795.9336 104.9845 -213175.3674 18092.2089 0.0000 0.0000 34609.7171 -156069.0731 299.6190 -190678.7902 -155975.6092 298.5959 -56.7737 -22.5818 561197.8622 8.8457 8.7486 PRESSURE: 9642000 -125.809 50.8193 142.507 50.8202 75.0069 -27.578 142.507 -27.5781 191.677 GPRESSURE: 9642000 -75.9702 27.6607 179.119 59.8125 112.432 -37.8453 120.429 39.2636 218.041 PRESSAVG: 9642000 23.2489 28.0953 -20.3877 28.0953 -30.0752 -20.0559 -20.3877 -20.0559 11.0409 GPRESSAVG: 9642000 23.1243 28.0456 -19.9679 28.5711 -30.1439 -20.1596 -20.6675 -19.5786 11.3891 TIMING: 9642000 CPU: 25315.9, 0.00254884/step Wall: 25315.9, 0.00254884/step, 0.253468 hours remaining, 209.816406 MB of memory in use. ENERGY: 9642000 647.2128 1891.4940 1853.2504 103.2520 -213422.7271 18440.4068 0.0000 0.0000 34408.6574 -156078.4537 297.8784 -190487.1111 -155986.2214 298.0530 46.9582 84.8342 562910.5474 1.4049 1.4565 PRESSURE: 9643000 102.17 25.6606 -53.0936 25.6608 -116.453 31.7416 -53.0943 31.7419 34.76 GPRESSURE: 9643000 90.3234 16.6971 -114.344 19.6287 -18.2295 3.13659 -38.5461 1.21587 52.7806 PRESSAVG: 9643000 -16.6102 -0.632598 -6.20807 -0.632621 -10.2354 -21.9273 -6.2081 -21.9273 10.6338 GPRESSAVG: 9643000 -16.7426 -0.571888 -6.60881 -0.514708 -9.83428 -21.5519 -5.68037 -22.2943 10.2641 TIMING: 9643000 CPU: 25318.5, 0.00255089/step Wall: 25318.5, 0.00255089/step, 0.252963 hours remaining, 209.816406 MB of memory in use. ENERGY: 9643000 637.2896 1849.5383 1831.7163 120.7793 -212994.9009 18283.4868 0.0000 0.0000 34418.6085 -155853.4821 297.9645 -190272.0906 -155763.6127 298.1644 6.8258 41.6248 561787.9309 -5.4040 -5.4376 PRESSURE: 9644000 -90.4702 -90.2418 145.784 -90.2419 -188.149 -119.739 145.784 -119.739 128.534 GPRESSURE: 9644000 -17.5265 -50.8698 126.422 -133.396 -187.336 -135.258 124.492 -145.842 153.431 PRESSAVG: 9644000 39.1575 21.5712 4.31521 21.5712 -48.371 -11.3032 4.31526 -11.3031 18.4285 GPRESSAVG: 9644000 39.3244 21.4404 4.76356 21.4511 -48.6135 -11.3171 4.17026 -11.3212 18.3213 TIMING: 9644000 CPU: 25321, 0.00255345/step Wall: 25321, 0.00255345/step, 0.252508 hours remaining, 209.816406 MB of memory in use. ENERGY: 9644000 634.3982 1848.8063 1862.3873 120.3727 -212796.0262 18022.0445 0.0000 0.0000 34503.0668 -155804.9505 298.6957 -190308.0173 -155711.2600 298.9902 -50.0283 -17.1441 562179.7416 3.0716 3.0108 LDB: ============= START OF LOAD BALANCING ============== 25325 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25325 LDB: =============== DONE WITH MIGRATION ================ 25325 LDB: ============= START OF LOAD BALANCING ============== 25325.3 LDB: Largest compute 5797 load 0.021861 is 18.2% of average load 0.119830 LDB: Average compute 0.001357 is 1.1% of average load 0.119830 LDB: TIME 25325.3 LOAD: AVG 0.11983 MAX 0.163068 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.305 MB LDB: TIME 25325.3 LOAD: AVG 0.11983 MAX 0.163068 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: TIME 25325.3 LOAD: AVG 0.11983 MAX 0.163068 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: ============== END OF LOAD BALANCING =============== 25325.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25325.3 PRESSURE: 9645000 11.8315 -58.8699 -66.3852 -58.8697 -107.563 -15.2838 -66.3838 -15.2842 -325.808 GPRESSURE: 9645000 90.6976 -1.63509 -31.0574 -87.097 -125.748 65.0818 -95.8129 -67.1727 -294.451 PRESSAVG: 9645000 16.0296 -21.167 5.13472 -21.167 5.27113 -30.1215 5.13471 -30.1215 -19.7966 GPRESSAVG: 9645000 16.3855 -20.6528 4.64346 -21.5175 5.2347 -30.1483 4.81463 -30.3469 -19.834 TIMING: 9645000 CPU: 25323.6, 0.00256648/step Wall: 25323.6, 0.00256648/step, 0.253083 hours remaining, 210.632812 MB of memory in use. ENERGY: 9645000 639.8179 1835.3709 1837.1477 98.7605 -212734.2339 17914.1760 0.0000 0.0000 34572.1989 -155836.7619 299.2942 -190408.9609 -155740.7679 299.0055 -140.5133 -109.8338 561636.8989 0.5014 0.5954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9645000 WRITING COORDINATES TO RESTART FILE AT STEP 9645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9646000 -182.267 -0.591241 -69.0581 -0.590799 48.0551 -155.959 -69.0572 -155.959 -174.444 GPRESSURE: 9646000 -174.318 -51.8219 -30.0223 -42.6784 88.2886 -186.006 -114.461 -73.872 -130.983 PRESSAVG: 9646000 62.2567 9.88831 1.21346 9.88832 -27.7968 -27.7975 1.21348 -27.7975 -32.8893 GPRESSAVG: 9646000 61.9309 9.88744 1.50616 10.0183 -27.543 -27.9467 1.19094 -27.2175 -32.7665 TIMING: 9646000 CPU: 25326.2, 0.00258244/step Wall: 25326.2, 0.00258244/step, 0.25394 hours remaining, 210.632812 MB of memory in use. ENERGY: 9646000 619.4597 1918.0449 1836.5584 96.2419 -212744.0562 17908.3120 0.0000 0.0000 34530.6775 -155834.7617 298.9347 -190365.4392 -155741.3385 298.8380 -102.8854 -72.3374 561494.1612 0.5235 0.5405 PRESSURE: 9647000 -0.922108 108.89 102.03 108.891 108.421 -24.2264 102.03 -24.2259 -8.11867 GPRESSURE: 9647000 20.3696 140.251 164.305 102.897 135.682 -44.21 125.461 14.8406 56.6551 PRESSAVG: 9647000 25.7141 7.46107 -10.7661 7.46104 -19.3431 5.89173 -10.7661 5.89173 -15.2832 GPRESSAVG: 9647000 26.0585 7.26244 -10.8232 7.51185 -19.5866 5.48994 -10.8829 5.90458 -15.4187 TIMING: 9647000 CPU: 25328.7, 0.00254912/step Wall: 25328.7, 0.00254912/step, 0.249955 hours remaining, 210.632812 MB of memory in use. ENERGY: 9647000 599.3271 1888.6827 1837.0417 112.7268 -212938.0401 18226.6538 0.0000 0.0000 34365.6996 -155907.9085 297.5065 -190273.6081 -155814.2413 298.7929 33.1268 70.9021 562142.7989 -2.9707 -2.9822 PRESSURE: 9648000 -131.993 133.512 14.3188 133.512 -220.17 -13.1092 14.3182 -13.1089 -60.7004 GPRESSURE: 9648000 -63.9171 55.9736 12.9691 134.904 -190.531 -19.5746 44.5701 -28.4453 -65.9157 PRESSAVG: 9648000 -9.22279 7.36992 11.8562 7.36993 -3.34881 17.946 11.8562 17.946 6.67104 GPRESSAVG: 9648000 -9.52612 7.48242 12.2201 7.35694 -3.25331 18.1051 11.9644 17.8397 6.81464 TIMING: 9648000 CPU: 25331.3, 0.00254939/step Wall: 25331.3, 0.00254939/step, 0.249274 hours remaining, 210.632812 MB of memory in use. ENERGY: 9648000 631.6834 1935.0629 1857.5521 98.4005 -212499.2739 17934.7209 0.0000 0.0000 34212.5343 -155829.3197 296.1805 -190041.8540 -155741.7634 299.0056 -137.6210 -106.7880 561997.8330 -1.9669 -1.9883 LDB: ============= START OF LOAD BALANCING ============== 25335.3 LDB: ============== END OF LOAD BALANCING =============== 25335.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25335.3 LDB: ============= START OF LOAD BALANCING ============== 25335.5 LDB: Largest compute 5797 load 0.021798 is 18.2% of average load 0.119771 LDB: Average compute 0.001351 is 1.1% of average load 0.119771 LDB: TIME 25335.5 LOAD: AVG 0.119771 MAX 0.16655 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.66 MB LDB: TIME 25335.5 LOAD: AVG 0.119771 MAX 0.16655 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: TIME 25335.5 LOAD: AVG 0.119771 MAX 0.16655 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25335.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25335.6 PRESSURE: 9649000 -88.233 -145.987 -165.864 -145.986 93.0404 -16.7693 -165.864 -16.7695 -157.571 GPRESSURE: 9649000 -38.9034 -125.355 -193.689 -140.754 141.173 -59.4329 -161.914 -35.2582 -147.225 PRESSAVG: 9649000 24.6844 1.8465 -4.54834 1.84651 3.53121 -13.0633 -4.54834 -13.0633 -32.6134 GPRESSAVG: 9649000 24.8437 1.53471 -4.3109 1.89727 3.70663 -12.6509 -4.53543 -13.6739 -32.6421 TIMING: 9649000 CPU: 25333.8, 0.00256256/step Wall: 25333.8, 0.00256256/step, 0.24985 hours remaining, 210.636719 MB of memory in use. ENERGY: 9649000 646.7134 1827.8805 1859.0657 115.2133 -213122.2382 18165.5260 0.0000 0.0000 34389.6273 -156118.2120 297.7136 -190507.8393 -156023.8518 298.5926 -50.9213 -14.9851 563062.8363 -1.4660 -1.3639 PRESSURE: 9650000 -87.4205 -168.566 -7.24674 -168.566 -353.195 -10.014 -7.24678 -10.0144 228.622 GPRESSURE: 9650000 -67.1392 -286.293 -130.05 -27.4688 -294.172 -44.4297 -2.37561 -39.1422 243.25 PRESSAVG: 9650000 4.19917 13.5221 -10.8254 13.5221 2.08617 -24.697 -10.8254 -24.6969 -4.26972 GPRESSAVG: 9650000 3.89277 13.7497 -11.0552 13.7739 2.48533 -25.1447 -10.3556 -24.5045 -4.19962 TIMING: 9650000 CPU: 25336.4, 0.00255206/step Wall: 25336.4, 0.00255206/step, 0.248117 hours remaining, 210.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9650000 614.7979 1854.0548 1820.5941 106.3410 -212716.3702 18157.0615 0.0000 0.0000 34267.8182 -155895.7026 296.6591 -190163.5208 -155800.0083 298.4222 -70.6645 -39.3536 563016.7792 0.6719 0.7262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9650000 WRITING COORDINATES TO RESTART FILE AT STEP 9650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9651000 -69.7739 -109.728 -8.3004 -109.727 -141.997 16.416 -8.29937 16.4163 -95.583 GPRESSURE: 9651000 -28.6766 -127.544 -18.3542 -162.318 -91.6199 13.4279 0.507785 -12.0934 -96.6124 PRESSAVG: 9651000 16.9166 0.575348 -18.3141 0.575367 -35.8058 13.9474 -18.3141 13.9474 18.8542 GPRESSAVG: 9651000 17.2229 0.692675 -18.3862 0.123919 -36.3583 13.9864 -18.7496 13.8963 19.0536 TIMING: 9651000 CPU: 25339, 0.00257359/step Wall: 25339, 0.00257359/step, 0.249495 hours remaining, 210.636719 MB of memory in use. ENERGY: 9651000 662.2531 1862.9884 1828.3780 108.2249 -212511.2937 17849.5267 0.0000 0.0000 34615.0929 -155584.8297 299.6655 -190199.9226 -155490.4869 299.3401 -102.4512 -72.3030 562078.0170 -0.0116 -0.0272 PRESSURE: 9652000 -72.2435 46.7149 34.0505 46.7152 -66.3625 -30.16 34.0515 -30.1585 -103.702 GPRESSURE: 9652000 -41.5211 72.0944 72.4513 116.162 -11.9421 -19.3632 -22.2266 21.7397 -87.2431 PRESSAVG: 9652000 30.8728 16.9431 5.34605 16.9431 -2.35818 -0.714749 5.34603 -0.714766 -26.4617 GPRESSAVG: 9652000 30.7467 16.8955 5.61939 17.68 -2.13485 -0.76973 5.45626 -0.47925 -26.4525 TIMING: 9652000 CPU: 25341.5, 0.0025563/step Wall: 25341.5, 0.0025563/step, 0.247109 hours remaining, 210.636719 MB of memory in use. ENERGY: 9652000 658.3040 1880.3177 1846.5832 118.8437 -212916.9428 18123.7734 0.0000 0.0000 34392.2095 -155896.9113 297.7360 -190289.1208 -155809.0881 299.1021 -80.7693 -46.9021 562087.8425 0.6843 0.7198 LDB: ============= START OF LOAD BALANCING ============== 25345.5 LDB: ============== END OF LOAD BALANCING =============== 25345.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25345.5 LDB: ============= START OF LOAD BALANCING ============== 25345.8 LDB: Largest compute 5797 load 0.022081 is 18.4% of average load 0.119839 LDB: Average compute 0.001358 is 1.1% of average load 0.119839 LDB: TIME 25345.8 LOAD: AVG 0.119839 MAX 0.161935 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 25345.8 LOAD: AVG 0.119839 MAX 0.161935 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 25345.8 LOAD: AVG 0.119839 MAX 0.161935 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: ============== END OF LOAD BALANCING =============== 25345.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25345.8 PRESSURE: 9653000 -256.717 -9.01792 24.0591 -9.01806 96.8481 120.032 24.0595 120.031 -48.2788 GPRESSURE: 9653000 -237.258 -8.91486 55.3614 -47.9334 157.802 146.869 -31.4829 99.9149 -22.915 PRESSAVG: 9653000 12.8757 -5.38579 12.3608 -5.38582 -28.1236 14.3034 12.3608 14.3034 28.614 GPRESSAVG: 9653000 12.836 -5.33151 12.1201 -6.06368 -28.1232 13.9649 12.2431 14.4897 28.9313 TIMING: 9653000 CPU: 25344.1, 0.002567/step Wall: 25344.1, 0.002567/step, 0.24743 hours remaining, 210.101562 MB of memory in use. ENERGY: 9653000 661.7908 1849.3912 1842.9195 114.1369 -213065.1035 18290.4659 0.0000 0.0000 34394.0921 -155912.3072 297.7523 -190306.3992 -155828.8619 298.5374 -69.3826 -34.1236 562266.0829 4.4554 4.5481 PRESSURE: 9654000 67.2863 54.7037 -87.5545 54.7032 -177.409 163.287 -87.5549 163.287 105.302 GPRESSURE: 9654000 117.747 143.997 -99.258 39.6206 -133.25 136.481 -68.8517 89.9875 111.464 PRESSAVG: 9654000 -9.86995 33.7192 -0.979608 33.7192 24.3712 -32.0222 -0.979601 -32.0223 -23.0681 GPRESSAVG: 9654000 -9.6175 33.7375 -0.957943 33.6885 24.1883 -31.4826 -1.08186 -32.6891 -23.2311 TIMING: 9654000 CPU: 25346.6, 0.00255389/step Wall: 25346.6, 0.00255389/step, 0.245457 hours remaining, 210.101562 MB of memory in use. ENERGY: 9654000 622.3858 1874.0608 1848.7810 114.4777 -212967.6968 18258.0668 0.0000 0.0000 34490.9984 -155758.9263 298.5912 -190249.9247 -155659.0199 298.7211 -1.6068 31.9870 564074.8638 -2.8556 -2.8868 PRESSURE: 9655000 12.5849 21.3643 188.766 21.3635 -275.346 0.915829 188.767 0.916013 -155.795 GPRESSURE: 9655000 60.1658 -32.8498 192.144 57.8354 -255.888 -29.8796 140.202 29.0661 -117.103 PRESSAVG: 9655000 26.1271 0.669295 6.04077 0.669312 14.4511 32.0449 6.04079 32.0448 -35.8199 GPRESSAVG: 9655000 25.9235 0.538165 5.72809 0.986384 14.4542 32.1313 5.52858 32.2938 -35.5221 TIMING: 9655000 CPU: 25349.2, 0.00255509/step Wall: 25349.2, 0.00255509/step, 0.244863 hours remaining, 210.101562 MB of memory in use. ENERGY: 9655000 620.2636 1908.6210 1848.7345 101.9557 -212647.8618 18100.4835 0.0000 0.0000 34324.6511 -155743.1525 297.1511 -190067.8036 -155651.1205 298.9555 -139.5188 -104.2751 564355.9123 1.5861 1.6185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9655000 WRITING COORDINATES TO RESTART FILE AT STEP 9655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9656000 -294.982 103.453 -173.424 103.454 -124.266 -59.8245 -173.424 -59.8262 -96.457 GPRESSURE: 9656000 -284.667 48.8529 -219.696 99.8151 -45.1312 -54.4035 -62.0065 -45.4773 -92.8197 PRESSAVG: 9656000 31.4543 39.2478 -3.62217 39.2478 -30.7484 0.210111 -3.62216 0.21012 9.39964 GPRESSAVG: 9656000 31.6228 39.4533 -3.7089 38.8292 -30.5766 -0.138493 -2.9963 0.594865 9.10564 TIMING: 9656000 CPU: 25351.8, 0.00265221/step Wall: 25351.8, 0.00265221/step, 0.253433 hours remaining, 210.101562 MB of memory in use. ENERGY: 9656000 666.1661 1911.1366 1836.3406 99.7683 -212773.7744 18097.8245 0.0000 0.0000 34609.6351 -155552.9032 299.6183 -190162.5383 -155462.3192 299.6078 -171.9014 -140.8726 562411.8565 3.3685 3.3840 LDB: ============= START OF LOAD BALANCING ============== 25355.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25355.9 LDB: =============== DONE WITH MIGRATION ================ 25355.9 LDB: ============= START OF LOAD BALANCING ============== 25356.1 LDB: Largest compute 5830 load 0.022368 is 18.7% of average load 0.119809 LDB: Average compute 0.001364 is 1.1% of average load 0.119809 LDB: TIME 25356.1 LOAD: AVG 0.119809 MAX 0.158824 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 25356.1 LOAD: AVG 0.119809 MAX 0.158824 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 25356.1 LOAD: AVG 0.119809 MAX 0.158824 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25356.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25356.1 PRESSURE: 9657000 -117.383 -18.2786 -18.3055 -18.2793 29.3242 200.143 -18.3042 200.144 -38.1591 GPRESSURE: 9657000 -69.2221 -18.4939 -71.7818 14.6663 57.5617 135.288 76.4854 252.189 -5.07957 PRESSAVG: 9657000 -49.02 7.96003 -0.627115 7.96002 0.63245 -9.12752 -0.627101 -9.12754 29.5592 GPRESSAVG: 9657000 -49.1511 8.12359 -0.507749 8.21044 0.503171 -8.68886 -0.719723 -9.29489 29.8333 TIMING: 9657000 CPU: 25354.4, 0.00256803/step Wall: 25354.4, 0.00256803/step, 0.244676 hours remaining, 212.121094 MB of memory in use. ENERGY: 9657000 640.6184 1889.2769 1830.6411 119.9461 -213382.1517 18280.5161 0.0000 0.0000 34769.7889 -155851.3642 301.0047 -190621.1531 -155754.7382 299.4179 -42.0727 -5.5800 562927.5520 -6.2761 -6.2715 PRESSURE: 9658000 82.6245 -108.528 179.443 -108.528 -0.963196 -41.688 179.442 -41.6883 45.9087 GPRESSURE: 9658000 110.107 -175.38 165.395 -47.6754 51.7858 -31.3284 162.293 -4.47665 67.4584 PRESSAVG: 9658000 27.451 9.94343 -2.23195 9.94343 6.06872 13.7832 -2.23195 13.7832 -30.7565 GPRESSAVG: 9658000 27.3783 9.30541 -2.33147 9.81439 6.26021 13.8872 -2.34315 13.7382 -30.6581 TIMING: 9658000 CPU: 25357, 0.00255208/step Wall: 25357, 0.00255208/step, 0.242447 hours remaining, 212.121094 MB of memory in use. ENERGY: 9658000 627.2269 1913.3865 1813.1415 113.3056 -213203.3764 18312.9883 0.0000 0.0000 34598.7517 -155824.5761 299.5241 -190423.3277 -155740.2088 299.0948 42.5233 76.4503 561365.2326 0.9211 0.9935 PRESSURE: 9659000 298.156 150.803 16.0978 150.802 -194.486 -29.4568 16.0972 -29.4566 210.364 GPRESSURE: 9659000 333.97 162.979 17.5037 155.918 -209.049 -7.14726 9.81343 1.69949 287.985 PRESSAVG: 9659000 6.42932 -23.2404 -13.5933 -23.2405 0.527027 13.9837 -13.5933 13.9837 -10.563 GPRESSAVG: 9659000 6.88797 -22.9548 -13.7012 -23.1332 0.148961 13.736 -13.476 14.2518 -10.499 TIMING: 9659000 CPU: 25359.5, 0.00255055/step Wall: 25359.5, 0.00255055/step, 0.241594 hours remaining, 212.121094 MB of memory in use. ENERGY: 9659000 664.0149 1880.3548 1857.2430 114.2487 -213227.0520 18426.9900 0.0000 0.0000 34614.2915 -155669.9090 299.6586 -190284.2005 -155574.0916 299.3894 104.6780 137.6351 562923.8109 -1.2022 -1.1540 PRESSURE: 9660000 -125.098 232.262 124.595 232.262 -198.838 -162.036 124.596 -162.036 -159.698 GPRESSURE: 9660000 -56.9575 233.233 156.287 188.93 -172.912 -158.692 111.962 -39.4421 -142.852 PRESSAVG: 9660000 0.656801 0.00325754 20.6835 0.00326117 -2.47048 -23.5272 20.6835 -23.5271 -2.10194 GPRESSAVG: 9660000 0.435162 0.527884 21.0193 -0.46869 -2.18486 -23.2508 20.2172 -24.0223 -2.22846 TIMING: 9660000 CPU: 25362.1, 0.0025558/step Wall: 25362.1, 0.0025558/step, 0.241381 hours remaining, 212.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9660000 648.5063 1899.4698 1852.9035 112.4179 -212989.9254 18299.7149 0.0000 0.0000 34452.7006 -155724.2125 298.2597 -190176.9132 -155624.1740 299.3046 -161.2114 -124.2405 564316.7738 -1.3052 -1.3261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9660000 WRITING COORDINATES TO RESTART FILE AT STEP 9660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25366.2 LDB: ============== END OF LOAD BALANCING =============== 25366.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25366.2 LDB: ============= START OF LOAD BALANCING ============== 25366.4 LDB: Largest compute 5797 load 0.022038 is 18.4% of average load 0.119794 LDB: Average compute 0.001358 is 1.1% of average load 0.119794 LDB: TIME 25366.4 LOAD: AVG 0.119794 MAX 0.163902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 25366.4 LOAD: AVG 0.119794 MAX 0.163902 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 25366.4 LOAD: AVG 0.119794 MAX 0.163902 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25366.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25366.4 PRESSURE: 9661000 -148.937 -77.5499 140.065 -77.5497 -65.2137 112.044 140.064 112.046 -113.142 GPRESSURE: 9661000 -164 -141.387 51.9552 -83.2815 -14.6236 74.6851 112.755 62.408 -50.1828 PRESSAVG: 9661000 -1.55881 5.55405 -1.7646 5.55401 -15.594 -29.5674 -1.76461 -29.5674 22.3695 GPRESSAVG: 9661000 -1.5626 5.39019 -1.39896 5.78381 -15.8911 -29.6303 -1.79012 -29.4925 22.6076 TIMING: 9661000 CPU: 25364.7, 0.00264199/step Wall: 25364.7, 0.00264199/step, 0.248788 hours remaining, 210.375000 MB of memory in use. ENERGY: 9661000 651.3007 1925.1627 1832.1142 102.3038 -212856.6942 17995.2517 0.0000 0.0000 34688.8132 -155661.7480 300.3037 -190350.5611 -155565.0115 299.6145 -109.0975 -76.2687 562053.5719 1.7389 1.7180 PRESSURE: 9662000 160.604 219.823 -101.881 219.823 24.382 -18.3208 -101.882 -18.3222 169.289 GPRESSURE: 9662000 213.886 181.592 -9.55984 122.95 31.0671 13.3147 -28.2064 -18.8339 212.142 PRESSAVG: 9662000 16.4706 -11.9169 7.20182 -11.917 -28.8272 -5.94401 7.20179 -5.94403 6.15285 GPRESSAVG: 9662000 16.4129 -12.1503 6.80881 -11.5178 -28.7483 -6.20637 7.46985 -5.86442 6.15425 TIMING: 9662000 CPU: 25367.3, 0.00254894/step Wall: 25367.3, 0.00254894/step, 0.239317 hours remaining, 210.578125 MB of memory in use. ENERGY: 9662000 661.1645 1931.0174 1806.1352 96.4265 -213154.7088 18345.9942 0.0000 0.0000 34641.4838 -155672.4871 299.8940 -190313.9710 -155572.7450 299.8462 118.0916 152.3651 561759.8804 -2.0679 -2.0604 PRESSURE: 9663000 -86.7525 -168.513 -42.616 -168.512 106.448 121.227 -42.6161 121.226 73.1865 GPRESSURE: 9663000 -39.0082 -200.856 -28.431 -112.702 184.676 92.531 -61.1649 164.423 49.3298 PRESSAVG: 9663000 -12.1011 12.8518 -34.5482 12.8518 11.8038 7.89314 -34.5482 7.89318 0.253141 GPRESSAVG: 9663000 -12.2582 12.8684 -34.2857 12.5557 11.536 8.44675 -34.6099 7.67195 0.404866 TIMING: 9663000 CPU: 25369.8, 0.00255499/step Wall: 25369.8, 0.00255499/step, 0.239176 hours remaining, 210.578125 MB of memory in use. ENERGY: 9663000 628.3498 1908.7784 1873.6123 110.3323 -212734.2307 18092.3905 0.0000 0.0000 34550.2838 -155570.4836 299.1045 -190120.7674 -155482.0299 299.5008 30.9606 64.9990 560278.8716 -0.0147 -0.1058 PRESSURE: 9664000 255.373 18.148 -55.9431 18.1473 257.184 -146.881 -55.9425 -146.881 124.438 GPRESSURE: 9664000 224.898 -27.3216 -44.8013 40.4599 328.075 -78.3181 54.7438 -158.384 184.57 PRESSAVG: 9664000 -12.5353 -6.53089 -1.97141 -6.53086 30.4478 5.70396 -1.9714 5.70394 -8.56163 GPRESSAVG: 9664000 -12.6465 -6.89233 -2.06764 -6.82511 30.3709 5.31241 -2.11416 5.76971 -8.53453 TIMING: 9664000 CPU: 25372.4, 0.00256376/step Wall: 25372.4, 0.00256376/step, 0.239284 hours remaining, 210.578125 MB of memory in use. ENERGY: 9664000 642.7725 1887.6183 1848.0344 102.6733 -213061.3543 18435.8840 0.0000 0.0000 34795.1654 -155349.2065 301.2244 -190144.3720 -155244.0012 300.0821 212.3318 245.8476 561700.4918 3.1169 3.0633 LDB: ============= START OF LOAD BALANCING ============== 25376.4 LDB: ============== END OF LOAD BALANCING =============== 25376.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25376.4 LDB: ============= START OF LOAD BALANCING ============== 25376.7 LDB: Largest compute 5797 load 0.023219 is 19.4% of average load 0.119664 LDB: Average compute 0.001360 is 1.1% of average load 0.119664 LDB: TIME 25376.7 LOAD: AVG 0.119664 MAX 0.164107 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.121 MB LDB: TIME 25376.7 LOAD: AVG 0.119664 MAX 0.164107 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: TIME 25376.7 LOAD: AVG 0.119664 MAX 0.164107 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25376.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25376.7 PRESSURE: 9665000 -162.167 183.716 -93.5513 183.715 -18.2248 -90.432 -93.5526 -90.4338 -144.815 GPRESSURE: 9665000 -153.224 142.956 -84.8462 144.118 17.7403 -116.473 -127.851 -62.1766 -96.8427 PRESSAVG: 9665000 -24.5209 -11.1629 -11.463 -11.1629 -1.36089 12.2659 -11.4629 12.2659 35.1203 GPRESSAVG: 9665000 -24.5816 -10.9614 -11.4606 -11.0576 -1.0987 12.3689 -11.2538 12.557 34.9405 TIMING: 9665000 CPU: 25375, 0.00257351/step Wall: 25375, 0.00257351/step, 0.23948 hours remaining, 210.433594 MB of memory in use. ENERGY: 9665000 636.8769 1853.0544 1841.9998 113.1789 -212723.9498 18156.0323 0.0000 0.0000 34857.8808 -155264.9266 301.7674 -190122.8074 -155163.0703 300.3247 -108.4023 -77.4422 563747.1286 3.0795 3.0867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9665000 WRITING COORDINATES TO RESTART FILE AT STEP 9665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9666000 -160.089 -31.1517 69.2026 -31.1516 -71.5187 -23.4803 69.2037 -23.4814 49.1004 GPRESSURE: 9666000 -124.141 12.6319 106.226 -36.3953 -16.194 0.702466 88.4717 17.1476 42.5357 PRESSAVG: 9666000 28.8314 26.2081 3.73857 26.2081 -18.4035 -11.9663 3.73858 -11.9664 -12.1122 GPRESSAVG: 9666000 29.1184 25.869 3.49245 26.4598 -18.5578 -12.079 3.89285 -12.2794 -12.2117 TIMING: 9666000 CPU: 25377.5, 0.00257077/step Wall: 25377.5, 0.00257077/step, 0.23851 hours remaining, 210.433594 MB of memory in use. ENERGY: 9666000 677.5315 1894.7304 1837.5267 102.1566 -212365.0886 17858.0696 0.0000 0.0000 34608.9820 -155386.0918 299.6126 -189995.0739 -155292.1474 299.9999 -60.8358 -32.5997 561798.2412 -0.5614 -0.5504 PRESSURE: 9667000 -397.785 35.6181 -111.53 35.6183 -20.6855 -16.7424 -111.531 -16.7434 -348.182 GPRESSURE: 9667000 -367.132 18.1951 -155.123 -44.8693 -64.064 25.2859 -139.649 -23.6216 -239.875 PRESSAVG: 9667000 -21.3908 16.6306 6.33908 16.6306 38.8209 -6.61569 6.33911 -6.61573 -7.72138 GPRESSAVG: 9667000 -21.2759 16.7194 6.29463 16.4616 38.9692 -5.79111 6.08187 -6.59933 -7.88147 TIMING: 9667000 CPU: 25380.1, 0.00255533/step Wall: 25380.1, 0.00255533/step, 0.236368 hours remaining, 210.433594 MB of memory in use. ENERGY: 9667000 677.2146 1876.3630 1825.2185 94.1504 -212571.9827 17911.2453 0.0000 0.0000 34710.7512 -155477.0396 300.4936 -190187.7908 -155374.9120 300.1453 -255.5508 -223.6901 564549.8309 3.2363 3.2706 PRESSURE: 9668000 -130.477 70.6567 -134.109 70.6566 -138.095 -19.1487 -134.109 -19.1485 -184.009 GPRESSURE: 9668000 -102.748 64.3951 -150.654 71.3451 -58.8658 -29.4977 -2.82405 -15.6978 -184.295 PRESSAVG: 9668000 -11.0011 18.2028 28.0062 18.2029 47.4568 -14.9324 28.0062 -14.9324 -35.0842 GPRESSAVG: 9668000 -10.8165 18.2184 27.827 18.1929 47.2555 -15.4271 28.3608 -15.148 -35.0701 TIMING: 9668000 CPU: 25382.6, 0.00255261/step Wall: 25382.6, 0.00255261/step, 0.235407 hours remaining, 210.433594 MB of memory in use. ENERGY: 9668000 633.6099 1874.7856 1839.9391 105.6794 -212496.1603 17940.0841 0.0000 0.0000 34634.5578 -155467.5043 299.8340 -190102.0621 -155369.5832 299.8593 -150.8602 -115.3031 565224.3218 0.4572 0.4563 LDB: ============= START OF LOAD BALANCING ============== 25386.6 LDB: ============== END OF LOAD BALANCING =============== 25386.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25386.6 LDB: ============= START OF LOAD BALANCING ============== 25386.9 LDB: Largest compute 5797 load 0.022537 is 18.8% of average load 0.119743 LDB: Average compute 0.001357 is 1.1% of average load 0.119743 LDB: TIME 25386.9 LOAD: AVG 0.119743 MAX 0.164518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.402 MB LDB: TIME 25386.9 LOAD: AVG 0.119743 MAX 0.164518 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 25386.9 LOAD: AVG 0.119743 MAX 0.164518 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25386.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25386.9 PRESSURE: 9669000 -143.832 -160.047 -58.6561 -160.047 -131.756 -148.538 -58.6544 -148.538 184.028 GPRESSURE: 9669000 -93.3515 -229.683 -16.4601 -50.4839 -79.8635 -226.281 -32.1153 -93.1863 179.15 PRESSAVG: 9669000 -14.9088 -25.6936 -19.2476 -25.6936 30.4945 -16.0911 -19.2475 -16.0911 -20.7305 GPRESSAVG: 9669000 -14.9843 -25.7999 -18.7205 -25.3678 30.3157 -16.5067 -19.9041 -16.3414 -20.5928 TIMING: 9669000 CPU: 25385.2, 0.00256847/step Wall: 25385.2, 0.00256847/step, 0.236156 hours remaining, 209.863281 MB of memory in use. ENERGY: 9669000 655.5856 1857.2629 1849.3093 115.0319 -212920.6076 18159.1204 0.0000 0.0000 34384.4224 -155899.8751 297.6686 -190284.2976 -155800.0821 299.4706 -30.5200 1.9785 561808.1003 -1.7149 -1.7538 PRESSURE: 9670000 38.9884 32.5921 -40.8349 32.5927 -409.802 75.1175 -40.8351 75.1186 -128.591 GPRESSURE: 9670000 5.40009 -14.4491 40.6392 -15.9975 -340.066 181.251 -91.2283 4.90265 -72.5909 PRESSAVG: 9670000 -32.8772 -14.7733 -0.340636 -14.7733 8.03348 -23.9535 -0.340636 -23.9535 19.5877 GPRESSAVG: 9670000 -33.133 -14.4853 -0.64972 -15.1746 8.27339 -23.3133 -0.111029 -24.0407 19.7403 TIMING: 9670000 CPU: 25387.8, 0.002559/step Wall: 25387.8, 0.002559/step, 0.234575 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9670000 616.2838 1856.9613 1836.8475 100.1977 -212596.9787 17929.3724 0.0000 0.0000 34541.3159 -155716.0000 299.0268 -190257.3160 -155622.5644 298.6852 -166.4685 -135.7522 564214.5797 -1.7520 -1.7064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9670000 WRITING COORDINATES TO RESTART FILE AT STEP 9670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9671000 94.2374 10.1297 11.989 10.1292 276.32 134.219 11.9883 134.22 -47.1666 GPRESSURE: 9671000 111.635 146.816 -22.9592 -48.6791 345.939 59.9782 18.4242 203.791 -26.32 PRESSAVG: 9671000 25.8882 2.43643 -0.87812 2.43643 2.95991 -4.51967 -0.87812 -4.51963 -16.563 GPRESSAVG: 9671000 25.8025 2.67471 -1.12381 2.63495 3.49634 -5.12691 -0.434638 -4.22082 -16.9403 TIMING: 9671000 CPU: 25390.4, 0.00265085/step Wall: 25390.4, 0.00265085/step, 0.242258 hours remaining, 209.863281 MB of memory in use. ENERGY: 9671000 637.8990 1869.2957 1847.4600 98.3411 -213040.4274 18418.9638 0.0000 0.0000 34354.0831 -155814.3847 297.4059 -190168.4678 -155722.4982 298.5178 107.7971 143.7515 563325.2133 4.0950 4.1195 PRESSURE: 9672000 -289.286 -140.055 -116.224 -140.056 188.428 -85.1909 -116.224 -85.1922 -97.545 GPRESSURE: 9672000 -275.679 -95.4303 -144.583 -146.554 251.193 -67.9184 -99.0594 -57.9206 -73.6794 PRESSAVG: 9672000 -17.2461 5.42268 27.5032 5.42268 22.9504 -25.209 27.5032 -25.209 -5.54971 GPRESSAVG: 9672000 -17.2982 5.15303 27.6862 5.45401 22.6636 -24.8956 27.3664 -25.5712 -5.38271 TIMING: 9672000 CPU: 25393, 0.00255917/step Wall: 25393, 0.00255917/step, 0.233169 hours remaining, 209.863281 MB of memory in use. ENERGY: 9672000 663.6563 1887.0557 1850.1129 107.4522 -213058.5459 17982.9767 0.0000 0.0000 34510.0527 -156057.2393 298.7562 -190567.2920 -155961.5661 298.8384 -66.1341 -32.7218 561277.1730 0.0515 -0.0058 LDB: ============= START OF LOAD BALANCING ============== 25397 LDB: ============== END OF LOAD BALANCING =============== 25397 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25397 LDB: ============= START OF LOAD BALANCING ============== 25397.2 LDB: Largest compute 5785 load 0.022906 is 19.1% of average load 0.119848 LDB: Average compute 0.001359 is 1.1% of average load 0.119848 LDB: TIME 25397.2 LOAD: AVG 0.119848 MAX 0.168386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 25397.2 LOAD: AVG 0.119848 MAX 0.168386 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 25397.2 LOAD: AVG 0.119848 MAX 0.168386 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: ============== END OF LOAD BALANCING =============== 25397.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25397.3 PRESSURE: 9673000 54.5869 50.2209 -22.2396 50.2205 56.783 19.2564 -22.2394 19.256 22.3848 GPRESSURE: 9673000 14.8628 40.2929 -78.3967 93.6428 100.433 64.7852 20.7975 61.0384 113.173 PRESSAVG: 9673000 2.18028 10.6319 5.67776 10.6319 -17.8143 -41.9587 5.67776 -41.9586 -0.969239 GPRESSAVG: 9673000 2.21152 10.6406 5.73109 10.9284 -18.0679 -42.0515 5.1864 -41.8323 -0.898876 TIMING: 9673000 CPU: 25395.5, 0.00257476/step Wall: 25395.5, 0.00257476/step, 0.233874 hours remaining, 211.261719 MB of memory in use. ENERGY: 9673000 623.7583 1871.6169 1819.2385 111.3686 -213107.1636 18132.6437 0.0000 0.0000 34585.3642 -155963.1733 299.4082 -190548.5375 -155869.1549 298.2412 44.5849 76.1564 562919.0922 -5.5344 -5.5851 PRESSURE: 9674000 22.9496 -34.6374 62.5024 -34.6366 -161.139 22.3116 62.5025 22.3111 74.3556 GPRESSURE: 9674000 46.8014 35.4789 10.3746 -131.107 -124.533 28.9289 92.3642 -6.01779 107.514 PRESSAVG: 9674000 0.234998 2.8305 -18.8247 2.83051 -22.2498 -14.6915 -18.8247 -14.6915 10.1872 GPRESSAVG: 9674000 -0.0194127 3.26976 -18.4086 2.55626 -22.0417 -15.0523 -18.9871 -14.4781 10.3183 TIMING: 9674000 CPU: 25398.1, 0.00255504/step Wall: 25398.1, 0.00255504/step, 0.231373 hours remaining, 211.261719 MB of memory in use. ENERGY: 9674000 661.7553 1902.0145 1841.3247 109.7346 -213476.3703 18444.6717 0.0000 0.0000 34733.2642 -155783.6052 300.6885 -190516.8694 -155697.3658 298.8416 -21.2779 9.9276 562850.9233 -3.9425 -3.9143 PRESSURE: 9675000 -94.4384 -41.2712 -18.0262 -41.2713 -225.512 -108.089 -18.026 -108.089 -248.979 GPRESSURE: 9675000 -105.475 -52.9333 33.0985 -44.4424 -195.174 -174.42 -45.9343 -45.3117 -195.03 PRESSAVG: 9675000 33.9903 15.7074 -15.2227 15.7074 1.0769 -17.3392 -15.2227 -17.3392 -42.3558 GPRESSAVG: 9675000 34.1741 15.3528 -15.5967 15.736 0.894545 -17.0659 -14.8459 -17.28 -42.1559 TIMING: 9675000 CPU: 25400.7, 0.0025582/step Wall: 25400.7, 0.0025582/step, 0.230949 hours remaining, 211.261719 MB of memory in use. ENERGY: 9675000 637.1153 1929.2482 1842.8159 97.7381 -212917.9988 18105.4384 0.0000 0.0000 34436.8423 -155868.8007 298.1224 -190305.6430 -155779.0788 299.0312 -189.6430 -165.2264 563687.7879 -2.4295 -2.3624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9675000 WRITING COORDINATES TO RESTART FILE AT STEP 9675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9676000 -175.7 -4.62639 161.895 -4.62616 200.36 141.118 161.896 141.118 121.357 GPRESSURE: 9676000 -36.8795 -12.7062 129.418 72.0087 197.626 176.085 214.795 130.775 94.5399 PRESSAVG: 9676000 3.67382 26.8666 8.99221 26.8666 15.9152 -2.46477 8.99222 -2.46475 -26.7233 GPRESSAVG: 9676000 3.6861 26.9482 9.27478 26.7731 16.1448 -2.15812 8.70717 -2.49432 -26.7841 TIMING: 9676000 CPU: 25404.2, 0.0035328/step Wall: 25404.2, 0.0035328/step, 0.317952 hours remaining, 211.261719 MB of memory in use. ENERGY: 9676000 672.9809 1914.5042 1845.4128 110.9028 -212960.8512 18213.8906 0.0000 0.0000 34769.2890 -155433.8709 301.0004 -190203.1599 -155340.6771 299.2744 48.6723 85.0956 561659.9731 -2.3781 -2.3177 LDB: ============= START OF LOAD BALANCING ============== 25408.2 LDB: ============== END OF LOAD BALANCING =============== 25408.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25408.2 LDB: ============= START OF LOAD BALANCING ============== 25408.5 LDB: Largest compute 5785 load 0.022244 is 18.6% of average load 0.119789 LDB: Average compute 0.001360 is 1.1% of average load 0.119789 LDB: TIME 25408.5 LOAD: AVG 0.119789 MAX 0.166395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.777 MB LDB: TIME 25408.5 LOAD: AVG 0.119789 MAX 0.166395 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: TIME 25408.5 LOAD: AVG 0.119789 MAX 0.166395 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25408.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25408.5 PRESSURE: 9677000 60.1207 -90.1592 -72.1853 -90.1602 168.605 307.599 -72.1869 307.6 192.195 GPRESSURE: 9677000 163.206 -22.5378 -154.379 -140.112 182.76 231.683 -127.469 252.005 169.324 PRESSAVG: 9677000 -5.51835 -15.4816 -14.3572 -15.4816 -7.24141 15.5559 -14.3572 15.5559 24.196 GPRESSAVG: 9677000 -5.29897 -15.5984 -14.2658 -15.3255 -7.35615 15.3536 -14.2664 15.4573 24.0718 TIMING: 9677000 CPU: 25406.8, 0.00257689/step Wall: 25406.8, 0.00257689/step, 0.231204 hours remaining, 210.550781 MB of memory in use. ENERGY: 9677000 635.2832 1939.5150 1853.4650 109.7025 -212472.4288 18178.3310 0.0000 0.0000 34790.6496 -154965.4825 301.1853 -189756.1321 -154863.2823 301.0232 140.3069 171.7632 561342.2627 3.8121 3.8056 PRESSURE: 9678000 -76.3097 102.419 66.2334 102.42 3.44012 -177.061 66.2335 -177.06 -377.52 GPRESSURE: 9678000 -63.6702 121.148 -35.0829 104.627 3.82086 -109.928 84.89 -138.664 -301.698 PRESSAVG: 9678000 63.3036 -33.4181 3.62728 -33.4181 -8.75118 15.6526 3.6273 15.6525 -47.7385 GPRESSAVG: 9678000 63.2287 -33.7788 3.72469 -33.3048 -8.68714 15.9625 3.12165 15.7305 -47.7114 TIMING: 9678000 CPU: 25409.3, 0.00255451/step Wall: 25409.3, 0.00255451/step, 0.228487 hours remaining, 210.550781 MB of memory in use. ENERGY: 9678000 663.2327 1861.0225 1860.8564 113.0185 -212417.2962 17974.1203 0.0000 0.0000 34715.4944 -155229.5514 300.5347 -189945.0458 -155132.9773 300.8435 -150.1297 -120.5159 561523.4679 2.2713 2.2767 PRESSURE: 9679000 -47.6156 -137.792 145.763 -137.793 -86.2688 173.089 145.764 173.089 -51.7789 GPRESSURE: 9679000 96.2754 -121.021 143.166 -147.179 -105.867 62.4393 148.904 145.625 -76.9736 PRESSAVG: 9679000 22.2698 17.2462 -6.47077 17.2462 -4.30364 -17.1184 -6.47078 -17.1184 -29.4297 GPRESSAVG: 9679000 22.3434 17.7562 -6.7441 17.0529 -4.48673 -17.2704 -6.20881 -17.6818 -29.4036 TIMING: 9679000 CPU: 25411.9, 0.00254796/step Wall: 25411.9, 0.00254796/step, 0.227193 hours remaining, 210.550781 MB of memory in use. ENERGY: 9679000 621.8272 1847.5007 1835.5689 105.2418 -212313.8776 17947.0243 0.0000 0.0000 34628.7756 -155327.9392 299.7840 -189956.7148 -155236.7208 300.6878 -61.8878 -28.8552 564170.7717 -3.8212 -3.8490 PRESSURE: 9680000 -105.37 -27.4437 6.70344 -27.4441 -16.1102 50.5869 6.70272 50.5855 -81.2106 GPRESSURE: 9680000 -32.5385 -3.69692 -35.7681 1.1528 -2.63896 52.7572 59.6883 36.0849 -72.2783 PRESSAVG: 9680000 26.4156 -11.2511 16.3824 -11.251 -5.18754 -14.3611 16.3824 -14.3611 -18.1897 GPRESSAVG: 9680000 26.14 -11.2586 16.5325 -10.9531 -5.04645 -14.2732 16.5167 -13.7919 -17.8834 TIMING: 9680000 CPU: 25414.4, 0.00255192/step Wall: 25414.4, 0.00255192/step, 0.226838 hours remaining, 210.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9680000 604.2472 1879.8213 1837.2889 109.4054 -212362.7539 17948.9819 0.0000 0.0000 34682.8153 -155300.1939 300.2518 -189983.0092 -155199.8468 300.6168 -67.5636 -35.8186 563661.8224 1.0128 1.0700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9680000 WRITING COORDINATES TO RESTART FILE AT STEP 9680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25418.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25418.5 LDB: =============== DONE WITH MIGRATION ================ 25418.5 LDB: ============= START OF LOAD BALANCING ============== 25418.7 LDB: Largest compute 5797 load 0.021109 is 17.6% of average load 0.119683 LDB: Average compute 0.001357 is 1.1% of average load 0.119683 LDB: TIME 25418.7 LOAD: AVG 0.119683 MAX 0.163472 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.465 MB LDB: TIME 25418.7 LOAD: AVG 0.119683 MAX 0.163472 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: TIME 25418.7 LOAD: AVG 0.119683 MAX 0.163472 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: ============== END OF LOAD BALANCING =============== 25418.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25418.7 PRESSURE: 9681000 -101.218 -85.4295 12.3724 -85.4295 20.1505 7.17359 12.3725 7.17434 14.7534 GPRESSURE: 9681000 -125.512 -75.9851 56.6565 -56.5077 116.344 37.6901 -15.9013 14.1956 33.0759 PRESSAVG: 9681000 -21.2638 -42.7146 36.5676 -42.7145 31.2119 -1.83895 36.5676 -1.8389 -12.6434 GPRESSAVG: 9681000 -21.3207 -42.8798 36.2274 -42.6661 31.4482 -2.00031 37.0383 -2.17087 -12.6081 TIMING: 9681000 CPU: 25417, 0.00258234/step Wall: 25417, 0.00258234/step, 0.228824 hours remaining, 210.578125 MB of memory in use. ENERGY: 9681000 628.5084 1854.4249 1853.8757 104.7129 -212883.9244 18086.5955 0.0000 0.0000 34648.5004 -155707.3065 299.9547 -190355.8070 -155611.7056 299.9061 -22.1048 7.9691 561604.1490 -0.8984 -0.8268 PRESSURE: 9682000 -11.2513 -24.2493 -43.9808 -24.2507 -124.683 -83.9298 -43.9796 -83.9299 -60.9052 GPRESSURE: 9682000 -69.0367 61.8954 20.0324 -52.9423 -62.4557 -130.55 -29.7652 -109.388 36.9142 PRESSAVG: 9682000 -0.693672 -10.167 54.3528 -10.167 -25.6433 6.92825 54.3529 6.92826 18.9692 GPRESSAVG: 9682000 -0.991706 -10.0201 54.3216 -10.257 -25.6368 7.47408 54.4334 6.73515 19.1266 TIMING: 9682000 CPU: 25419.6, 0.00255328/step Wall: 25419.6, 0.00255328/step, 0.22554 hours remaining, 210.781250 MB of memory in use. ENERGY: 9682000 651.8998 1830.6996 1827.1592 93.1426 -212908.6671 18067.0766 0.0000 0.0000 34741.2708 -155697.4185 300.7579 -190438.6893 -155599.0582 298.7993 -65.6132 -31.5261 562623.1061 -2.4559 -2.5006 PRESSURE: 9683000 -111.211 -205.211 190.381 -205.212 -8.69622 25.5799 190.381 25.5805 -82.3385 GPRESSURE: 9683000 -64.9841 -117.648 202.398 -138.601 5.75139 43.8535 142.917 91.3321 -44.6382 PRESSAVG: 9683000 39.5043 -17.7059 19.2686 -17.7059 -10.8724 -13.8611 19.2686 -13.8611 -5.6745 GPRESSAVG: 9683000 39.5901 -17.157 19.0159 -17.9533 -10.9731 -14.439 19.0589 -13.4971 -5.87734 TIMING: 9683000 CPU: 25422.1, 0.00254987/step Wall: 25422.1, 0.00254987/step, 0.22453 hours remaining, 210.781250 MB of memory in use. ENERGY: 9683000 643.0238 1808.1604 1799.6356 108.7193 -212366.0490 17941.6587 0.0000 0.0000 34402.8401 -155662.0111 297.8280 -190064.8512 -155565.1990 299.2708 -67.4153 -34.6236 562429.1163 7.6525 7.5799 PRESSURE: 9684000 -39.1822 125.089 -51.2924 125.089 -18.5962 -92.417 -51.2926 -92.4162 -15.1679 GPRESSURE: 9684000 -21.6067 124.748 -110.121 152.223 43.2907 -109.748 -4.89816 -109.39 7.53539 PRESSAVG: 9684000 5.52327 -11.4969 -11.6835 -11.4969 19.2566 -30.2771 -11.6835 -30.2771 -25.1384 GPRESSAVG: 9684000 5.24634 -12.1392 -11.3837 -11.1821 19.2544 -30.0128 -11.5924 -30.5723 -25.1976 TIMING: 9684000 CPU: 25424.7, 0.00255131/step Wall: 25424.7, 0.00255131/step, 0.223949 hours remaining, 210.781250 MB of memory in use. ENERGY: 9684000 620.7155 1839.0091 1824.0505 114.6691 -212650.4602 18183.1217 0.0000 0.0000 34379.9688 -155688.9255 297.6300 -190068.8943 -155592.5787 299.1816 -24.3154 9.7398 563440.1861 -0.1195 -0.2323 LDB: ============= START OF LOAD BALANCING ============== 25428.7 LDB: ============== END OF LOAD BALANCING =============== 25428.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25428.7 LDB: ============= START OF LOAD BALANCING ============== 25428.9 LDB: Largest compute 5797 load 0.021123 is 17.6% of average load 0.119821 LDB: Average compute 0.001358 is 1.1% of average load 0.119821 LDB: TIME 25428.9 LOAD: AVG 0.119821 MAX 0.166707 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.438 MB LDB: TIME 25428.9 LOAD: AVG 0.119821 MAX 0.166707 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.641 MB LDB: TIME 25428.9 LOAD: AVG 0.119821 MAX 0.166707 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.641 MB LDB: ============== END OF LOAD BALANCING =============== 25428.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25428.9 PRESSURE: 9685000 66.7243 -0.133234 66.7469 -0.133795 -2.35536 -74.1537 66.7468 -74.1533 -16.877 GPRESSURE: 9685000 141.802 15.7106 37.5143 -31.6197 -41.8059 13.1706 83.2755 -107.015 57.566 PRESSAVG: 9685000 28.7096 -10.0352 19.0653 -10.0352 2.20155 -27.8071 19.0652 -27.8071 -21.3274 GPRESSAVG: 9685000 29.0336 -9.60824 19.4362 -10.0182 2.15427 -27.7563 19.2459 -27.9093 -21.4516 TIMING: 9685000 CPU: 25427.2, 0.00256908/step Wall: 25427.2, 0.00256908/step, 0.224794 hours remaining, 211.320312 MB of memory in use. ENERGY: 9685000 695.2813 1911.6636 1827.2213 99.8993 -212653.4987 18153.8887 0.0000 0.0000 34646.1088 -155319.4357 299.9340 -189965.5445 -155215.1864 299.7258 15.8307 52.5205 560759.9906 3.1946 3.2454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9685000 WRITING COORDINATES TO RESTART FILE AT STEP 9685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9686000 -161.846 8.49261 42.4249 8.49128 -97.2057 -29.6262 42.4242 -29.6268 -49.6746 GPRESSURE: 9686000 -147.479 -108.409 88.4245 26.6616 -66.8621 -33.1995 58.6892 -23.9251 19.0346 PRESSAVG: 9686000 -7.84302 -37.2545 4.65702 -37.2545 0.37803 -8.1797 4.65699 -8.1797 17.8474 GPRESSAVG: 9686000 -7.82733 -37.252 4.16936 -37.8699 0.36715 -8.13455 4.64367 -8.32623 17.8549 TIMING: 9686000 CPU: 25429.9, 0.00263272/step Wall: 25429.9, 0.00263272/step, 0.229631 hours remaining, 211.523438 MB of memory in use. ENERGY: 9686000 690.1578 1835.2437 1847.0838 93.5760 -212726.1632 18077.8157 0.0000 0.0000 34536.2087 -155646.0775 298.9826 -190182.2862 -155552.0547 299.6231 -102.9088 -65.1023 563236.1033 3.4608 3.4649 PRESSURE: 9687000 -158.628 -21.5833 -109.968 -21.5833 91.3649 45.2852 -109.968 45.2838 -69.9806 GPRESSURE: 9687000 -75.2249 -174.777 -197.603 52.468 90.4593 -41.8337 -53.6648 130.208 -62.0831 PRESSAVG: 9687000 15.9378 28.615 -12.5095 28.615 -18.765 9.29623 -12.5095 9.29622 -8.67861 GPRESSAVG: 9687000 16.0156 28.089 -12.2286 29.183 -18.7405 9.30786 -12.327 9.33112 -8.60104 TIMING: 9687000 CPU: 25432.4, 0.00255184/step Wall: 25432.4, 0.00255184/step, 0.221869 hours remaining, 211.523438 MB of memory in use. ENERGY: 9687000 653.0865 1896.8558 1829.9452 107.6166 -213225.9548 18329.1133 0.0000 0.0000 34677.8752 -155731.4622 300.2090 -190409.3373 -155632.3735 299.3434 -45.7478 -15.6162 562826.1154 -3.8352 -3.7753 PRESSURE: 9688000 -13.4253 164.58 -50.906 164.58 156.154 145 -50.9069 145 175.952 GPRESSURE: 9688000 61.6082 221.654 -44.392 75.9977 195.23 165.639 -50.7111 135.749 163.999 PRESSAVG: 9688000 48.3331 19.687 33.8429 19.6869 -53.242 25.5516 33.8429 25.5517 16.6876 GPRESSAVG: 9688000 48.4152 20.3072 33.7101 19.0224 -53.0134 25.4008 33.955 25.5959 16.5547 TIMING: 9688000 CPU: 25435, 0.00254992/step Wall: 25435, 0.00254992/step, 0.220993 hours remaining, 211.523438 MB of memory in use. ENERGY: 9688000 659.7727 1880.7734 1810.5978 111.3101 -212873.6275 18409.0476 0.0000 0.0000 34527.2433 -155474.8825 298.9050 -190002.1258 -155374.6241 299.4098 106.2270 140.2790 563096.7975 3.9262 3.9855 LDB: ============= START OF LOAD BALANCING ============== 25439 LDB: ============== END OF LOAD BALANCING =============== 25439 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25439 LDB: ============= START OF LOAD BALANCING ============== 25439.2 LDB: Largest compute 5785 load 0.022021 is 18.4% of average load 0.119791 LDB: Average compute 0.001361 is 1.1% of average load 0.119791 LDB: TIME 25439.2 LOAD: AVG 0.119791 MAX 0.166848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210 MB LDB: TIME 25439.2 LOAD: AVG 0.119791 MAX 0.166848 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: TIME 25439.2 LOAD: AVG 0.119791 MAX 0.166848 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25439.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25439.2 PRESSURE: 9689000 -219.138 -61.6191 -2.3037 -61.62 -100.414 78.9068 -2.30266 78.906 -168.806 GPRESSURE: 9689000 -125.191 -41.7712 -32.9549 -97.2952 -87.1442 71.7271 44.9381 47.08 -175.862 PRESSAVG: 9689000 26.4299 16.1124 3.75177 16.1124 -29.7312 2.04387 3.75176 2.04388 -4.58607 GPRESSAVG: 9689000 26.1928 16.1047 3.90409 16.8973 -29.5139 2.31054 3.53471 2.23512 -4.49723 TIMING: 9689000 CPU: 25437.5, 0.00257171/step Wall: 25437.5, 0.00257171/step, 0.222167 hours remaining, 210.511719 MB of memory in use. ENERGY: 9689000 619.6033 1903.4330 1871.4748 112.9702 -212256.7846 17819.5844 0.0000 0.0000 34546.2847 -155383.4343 299.0698 -189929.7190 -155293.3954 299.9980 -162.7858 -129.3990 562729.5760 -2.6291 -2.6061 PRESSURE: 9690000 -106.401 11.0317 -153.948 11.0327 -321.436 67.3186 -153.947 67.3178 51.8057 GPRESSURE: 9690000 -83.4033 68.18 -206.985 -81.0499 -277.307 99.3842 -78.655 -6.80637 80.4358 PRESSAVG: 9690000 -10.271 6.41298 -9.04211 6.41294 12.8573 -13.5256 -9.04211 -13.5256 1.30071 GPRESSAVG: 9690000 -10.3571 6.4261 -8.8188 5.90666 12.5421 -13.3818 -9.07766 -13.886 1.6284 TIMING: 9690000 CPU: 25440.1, 0.00255977/step Wall: 25440.1, 0.00255977/step, 0.220424 hours remaining, 210.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9690000 571.9760 1864.2944 1861.1671 106.4079 -212527.5967 17880.8009 0.0000 0.0000 34795.1863 -155447.7641 301.2246 -190242.9504 -155354.5043 299.9970 -125.3436 -93.4248 563399.4273 1.2957 1.2711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9690000 WRITING COORDINATES TO RESTART FILE AT STEP 9690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9691000 -234.97 -112.17 -35.4635 -112.171 -160.682 -107.084 -35.4637 -107.086 -6.61975 GPRESSURE: 9691000 -203.29 -27.954 -2.41003 -59.2721 -137.306 -48.3622 -92.1107 -136.181 21.7002 PRESSAVG: 9691000 -0.227369 -12.854 5.8356 -12.8541 11.5571 24.4579 5.83558 24.4579 -6.29879 GPRESSAVG: 9691000 0.0808321 -12.5163 5.79615 -13.0437 11.6124 24.5031 5.53656 24.163 -6.68262 TIMING: 9691000 CPU: 25442.7, 0.00262912/step Wall: 25442.7, 0.00262912/step, 0.225666 hours remaining, 210.511719 MB of memory in use. ENERGY: 9691000 637.8058 1881.4674 1837.0029 97.8501 -212330.0806 17855.5887 0.0000 0.0000 34608.4006 -155411.9651 299.6076 -190020.3658 -155312.6794 300.0142 -134.0907 -106.2986 562199.9955 1.6770 1.6702 PRESSURE: 9692000 -74.2282 36.2762 130.599 36.2756 -186.119 82.7473 130.6 82.7475 -96.8718 GPRESSURE: 9692000 -23.9049 4.50431 73.2954 74.4249 -133.385 59.1008 144.543 61.6557 -95.1131 PRESSAVG: 9692000 4.30079 -11.598 34.0012 -11.598 -35.3702 12.6635 34.0012 12.6635 26.0675 GPRESSAVG: 9692000 4.27896 -11.4902 34.135 -11.034 -35.4623 12.7876 34.2178 12.8536 26.5177 TIMING: 9692000 CPU: 25445.3, 0.00256011/step Wall: 25445.3, 0.00256011/step, 0.219031 hours remaining, 210.511719 MB of memory in use. ENERGY: 9692000 612.6213 1893.7459 1842.3608 113.0213 -212667.3763 18016.6033 0.0000 0.0000 34447.1125 -155741.9113 298.2113 -190189.0238 -155649.1312 300.0234 -119.0731 -84.1345 562864.8881 -1.6673 -1.5552 LDB: ============= START OF LOAD BALANCING ============== 25449.3 LDB: ============== END OF LOAD BALANCING =============== 25449.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25449.3 LDB: ============= START OF LOAD BALANCING ============== 25449.6 LDB: Largest compute 5830 load 0.020559 is 17.2% of average load 0.119758 LDB: Average compute 0.001355 is 1.1% of average load 0.119758 LDB: TIME 25449.6 LOAD: AVG 0.119758 MAX 0.168435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.77 MB LDB: TIME 25449.6 LOAD: AVG 0.119758 MAX 0.168435 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 25449.6 LOAD: AVG 0.119758 MAX 0.168435 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25449.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25449.6 PRESSURE: 9693000 -41.8824 33.2431 -98.2371 33.2442 -34.1221 72.4176 -98.2379 72.4185 -52.3303 GPRESSURE: 9693000 27.2229 95.298 -57.6044 5.58133 -58.6083 11.9367 -108.344 97.1556 17.0383 PRESSAVG: 9693000 7.3332 -20.6926 -14.3862 -20.6925 39.6267 0.584223 -14.3862 0.584277 -33.69 GPRESSAVG: 9693000 7.10088 -21.1773 -14.4969 -20.6524 39.8179 0.366246 -14.2408 0.980479 -33.6559 TIMING: 9693000 CPU: 25447.9, 0.00257401/step Wall: 25447.9, 0.00257402/step, 0.219506 hours remaining, 210.066406 MB of memory in use. ENERGY: 9693000 687.8302 1856.4281 1856.6248 110.5236 -212836.5327 18200.9151 0.0000 0.0000 34301.8650 -155822.3460 296.9539 -190124.2109 -155727.5504 299.6709 -42.7783 -4.7824 562525.0431 4.4233 4.4210 PRESSURE: 9694000 -7.44031 -67.2863 16.9495 -67.2863 -287.319 -33.4774 16.9492 -33.4784 -201.084 GPRESSURE: 9694000 12.1594 -143.762 -11.1138 -5.41132 -194.043 -73.6848 97.9091 -55.6949 -225.458 PRESSAVG: 9694000 -8.80453 -1.94916 -9.25079 -1.94917 18.0006 -12.5615 -9.25081 -12.5615 -0.0843497 GPRESSAVG: 9694000 -8.64514 -1.82778 -8.82853 -2.01044 17.9378 -12.362 -9.87964 -12.7829 -0.0802817 TIMING: 9694000 CPU: 25450.4, 0.00256339/step Wall: 25450.4, 0.00256339/step, 0.217888 hours remaining, 210.265625 MB of memory in use. ENERGY: 9694000 654.5815 1905.5145 1835.4869 105.3869 -212757.8168 17990.1145 0.0000 0.0000 34475.7648 -155790.9676 298.4593 -190266.7324 -155699.5207 299.5546 -165.2810 -135.7808 563439.9704 3.0372 3.0708 PRESSURE: 9695000 117.486 43.2836 56.373 43.2832 8.33915 -47.855 56.3728 -47.8548 34.0073 GPRESSURE: 9695000 137.353 8.72842 79.1222 38.0663 41.8577 -79.7116 10.8157 20.6157 80.409 PRESSAVG: 9695000 -2.28771 -32.6534 -28.7511 -32.6534 17.8395 13.3695 -28.7511 13.3695 -16.0212 GPRESSAVG: 9695000 -2.3445 -33.0695 -29.0786 -32.5038 18.0454 12.9707 -28.4648 14.0969 -16.0667 TIMING: 9695000 CPU: 25453, 0.00255806/step Wall: 25453, 0.00255806/step, 0.216724 hours remaining, 210.265625 MB of memory in use. ENERGY: 9695000 651.0549 1813.3302 1850.5396 105.6994 -213300.6865 18454.5102 0.0000 0.0000 34484.3413 -155941.2109 298.5336 -190425.5522 -155843.8451 298.1106 53.2774 86.5399 560966.1798 -0.1564 -0.1219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9695000 WRITING COORDINATES TO RESTART FILE AT STEP 9695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9696000 -83.2265 -58.9443 26.7822 -58.9443 -372 109.217 26.7828 109.219 -41.9599 GPRESSURE: 9696000 -65.6355 -24.9217 -19.1476 43.4633 -313.961 140.776 -39.1821 59.6945 -17.7178 PRESSAVG: 9696000 11.6542 -28.1571 -10.5064 -28.1571 6.47124 29.8884 -10.5064 29.8883 -3.90088 GPRESSAVG: 9696000 11.8197 -27.5 -10.7363 -28.7968 6.54959 30.5875 -10.7971 28.8419 -3.8471 TIMING: 9696000 CPU: 25455.6, 0.00257821/step Wall: 25455.6, 0.00257821/step, 0.217716 hours remaining, 210.265625 MB of memory in use. ENERGY: 9696000 662.9180 1813.7104 1842.4944 97.0806 -212586.5004 17857.7130 0.0000 0.0000 34534.6066 -155777.9773 298.9687 -190312.5840 -155674.2975 298.5011 -165.7289 -132.4383 563908.8345 4.7415 4.8407 LDB: ============= START OF LOAD BALANCING ============== 25459.6 LDB: ============== END OF LOAD BALANCING =============== 25459.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25459.6 LDB: ============= START OF LOAD BALANCING ============== 25459.8 LDB: Largest compute 5797 load 0.020704 is 17.3% of average load 0.119694 LDB: Average compute 0.001356 is 1.1% of average load 0.119694 LDB: TIME 25459.8 LOAD: AVG 0.119694 MAX 0.166825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.102 MB LDB: TIME 25459.8 LOAD: AVG 0.119694 MAX 0.166825 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.102 MB LDB: TIME 25459.8 LOAD: AVG 0.119694 MAX 0.166825 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25459.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25459.8 PRESSURE: 9697000 -70.9358 115.535 -117.511 115.535 -199.574 30.152 -117.512 30.1513 -0.64708 GPRESSURE: 9697000 -33.375 109.123 -143.864 150.535 -192.364 2.10876 -147.468 21.4258 35.482 PRESSAVG: 9697000 16.7236 30.3894 15.2966 30.3895 -18.8708 11.848 15.2966 11.848 14.0332 GPRESSAVG: 9697000 16.4821 30.0211 15.0621 30.6271 -18.9282 11.5859 15.5408 11.9537 14.0417 TIMING: 9697000 CPU: 25458.1, 0.00257189/step Wall: 25458.1, 0.00257189/step, 0.216467 hours remaining, 209.863281 MB of memory in use. ENERGY: 9697000 625.2629 1858.0467 1848.8631 104.7492 -212654.5352 17844.9852 0.0000 0.0000 34559.7610 -155812.8673 299.1865 -190372.6283 -155720.3857 298.4518 -90.3856 -63.4190 561013.3003 3.9620 3.8652 PRESSURE: 9698000 19.2552 -73.1476 -22.3261 -73.1475 60.4127 -24.9772 -22.3259 -24.9767 -100.222 GPRESSURE: 9698000 62.6063 -62.3258 16.8111 -104.132 54.4976 -106.944 -16.2851 -30.2139 -38.9202 PRESSAVG: 9698000 2.36753 2.84981 16.4426 2.8498 -24.7794 9.23302 16.4426 9.23303 37.2002 GPRESSAVG: 9698000 2.37115 2.47347 16.713 2.93445 -24.7969 9.46852 16.4534 9.62595 36.915 TIMING: 9698000 CPU: 25460.7, 0.0025562/step Wall: 25460.7, 0.0025562/step, 0.214437 hours remaining, 210.066406 MB of memory in use. ENERGY: 9698000 646.4791 1838.4747 1833.7399 94.0659 -212704.7473 18345.3095 0.0000 0.0000 34239.0503 -155707.6280 296.4101 -189946.6783 -155619.2774 299.3831 -6.8515 26.0612 562275.1034 4.9295 4.8297 PRESSURE: 9699000 56.6662 1.97273 9.1186 1.97438 4.15338 74.1276 9.11885 74.1279 51.2518 GPRESSURE: 9699000 122.727 -33.4645 -2.88139 -51.5895 -22.2789 79.1949 -31.4165 53.2732 105.429 PRESSAVG: 9699000 -35.4887 -4.52884 -15.3885 -4.5288 23.9354 3.56351 -15.3885 3.56354 8.6518 GPRESSAVG: 9699000 -35.0921 -4.47839 -15.9914 -4.67469 23.7253 3.76861 -15.6335 3.30485 8.41366 TIMING: 9699000 CPU: 25463.2, 0.00255628/step Wall: 25463.2, 0.00255628/step, 0.213734 hours remaining, 210.066406 MB of memory in use. ENERGY: 9699000 597.5745 1879.0066 1804.8067 106.5375 -212897.1191 18040.4910 0.0000 0.0000 34554.2119 -155914.4910 299.1385 -190468.7028 -155819.7787 298.7481 37.3571 68.6254 560307.2311 -0.9672 -0.9844 PRESSURE: 9700000 256.675 8.33308 -165.158 8.33279 -58.4689 -31.1629 -165.157 -31.162 -4.41931 GPRESSURE: 9700000 268.243 36.3677 -186.146 6.5925 -33.6022 60.1042 -121.038 -34.5749 57.494 PRESSAVG: 9700000 -3.76066 -9.20187 -20.4951 -9.20186 -12.4951 -23.0412 -20.4951 -23.0411 21.9469 GPRESSAVG: 9700000 -4.13104 -8.6823 -19.9265 -9.4666 -12.4766 -22.7632 -20.6066 -22.869 22.2989 TIMING: 9700000 CPU: 25465.8, 0.00254956/step Wall: 25465.8, 0.00254956/step, 0.212463 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9700000 650.4320 1902.9467 1828.0856 103.4891 -213218.5260 18461.5931 0.0000 0.0000 34351.3769 -155920.6026 297.3825 -190271.9795 -155828.5226 298.3696 64.5957 97.3782 563066.1308 1.8971 1.8971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9700000 WRITING COORDINATES TO RESTART FILE AT STEP 9700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25469.9 LDB: ============== END OF LOAD BALANCING =============== 25469.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25469.9 LDB: ============= START OF LOAD BALANCING ============== 25470.1 LDB: Largest compute 5785 load 0.020583 is 17.2% of average load 0.119745 LDB: Average compute 0.001352 is 1.1% of average load 0.119745 LDB: TIME 25470.1 LOAD: AVG 0.119745 MAX 0.167435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25470.1 LOAD: AVG 0.119745 MAX 0.167435 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 25470.1 LOAD: AVG 0.119745 MAX 0.167435 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25470.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25470.1 PRESSURE: 9701000 91.1793 34.2155 -103.886 34.2164 -202.882 23.8064 -103.886 23.8048 -20.3146 GPRESSURE: 9701000 157.863 -6.45405 -112.983 178.608 -129.048 -11.9596 -115.942 51.151 -46.0899 PRESSAVG: 9701000 -4.78542 -21.3471 -2.00023 -21.3471 0.779317 -18.2683 -2.00021 -18.2684 17.1189 GPRESSAVG: 9701000 -4.86962 -21.4959 -2.27831 -21.0157 1.08192 -19.6053 -1.93656 -18.2329 17.2163 TIMING: 9701000 CPU: 25468.4, 0.00263513/step Wall: 25468.4, 0.00263513/step, 0.218862 hours remaining, 211.074219 MB of memory in use. ENERGY: 9701000 657.3201 1863.1257 1834.1263 95.9810 -212787.0938 18170.0360 0.0000 0.0000 34140.4498 -156026.0549 295.5565 -190166.5047 -155928.6314 298.1259 -44.0058 -5.7585 562831.7707 4.3709 4.4762 PRESSURE: 9702000 -116.23 -118.548 110.811 -118.547 -131.453 -82.5351 110.812 -82.5361 -172.995 GPRESSURE: 9702000 -88.7692 -88.57 28.3274 -196.127 -95.0434 -23.1079 111.533 -231.549 -132.814 PRESSAVG: 9702000 23.4671 -6.96692 -5.297 -6.96692 13.7659 10.3782 -5.297 10.3782 -33.7673 GPRESSAVG: 9702000 23.5864 -6.58329 -5.52238 -7.72777 13.7157 11.253 -5.01111 9.88287 -33.7919 TIMING: 9702000 CPU: 25471, 0.00254948/step Wall: 25471, 0.00254948/step, 0.211041 hours remaining, 211.074219 MB of memory in use. ENERGY: 9702000 635.4206 1865.9241 1835.2175 104.5335 -213034.0149 18007.1403 0.0000 0.0000 34369.5835 -156216.1953 297.5401 -190585.7787 -156116.1285 298.3976 -140.2261 -105.5422 561474.1075 1.1552 1.1701 PRESSURE: 9703000 -126.266 -92.3574 -18.8137 -92.3569 -210.744 -53.9429 -18.8138 -53.9431 -180.708 GPRESSURE: 9703000 -84.604 -37.0403 -38.3507 -63.0558 -189.521 -108.843 -13.0964 9.65857 -150.225 PRESSAVG: 9703000 -5.38784 -15.8203 11.0456 -15.8203 -14.2626 -4.45296 11.0456 -4.45294 5.84525 GPRESSAVG: 9703000 -5.14232 -16.5002 11.1262 -15.4257 -14.5686 -4.70665 11.1882 -4.2071 5.78266 TIMING: 9703000 CPU: 25473.5, 0.00255721/step Wall: 25473.5, 0.00255721/step, 0.21097 hours remaining, 211.074219 MB of memory in use. ENERGY: 9703000 634.9875 1865.2098 1831.1151 104.7848 -213509.1318 18284.3226 0.0000 0.0000 34458.7846 -156329.9274 298.3123 -190788.7120 -156237.5058 297.8869 -172.5724 -141.4498 564020.4176 -4.6017 -4.6427 PRESSURE: 9704000 -129.571 -16.999 -43.1492 -16.9999 -264.955 172.9 -43.1491 172.901 -303.223 GPRESSURE: 9704000 -116.647 37.5145 -45.9418 -51.825 -232.226 158.247 -30.6537 63.1138 -249.74 PRESSAVG: 9704000 32.1867 16.1254 20.2432 16.1253 10.3802 -7.29527 20.2432 -7.2952 -29.6463 GPRESSAVG: 9704000 31.958 15.8415 20.3327 16.5129 10.567 -7.39277 20.6895 -7.24093 -29.4717 TIMING: 9704000 CPU: 25476.1, 0.00255297/step Wall: 25476.1, 0.00255297/step, 0.209911 hours remaining, 211.074219 MB of memory in use. ENERGY: 9704000 642.3465 1904.0820 1838.5608 129.7911 -212489.3497 17859.1672 0.0000 0.0000 34472.3236 -155643.0785 298.4296 -190115.4021 -155547.8772 298.4153 -232.5832 -199.5375 563259.7662 4.3068 4.3511 LDB: ============= START OF LOAD BALANCING ============== 25480.1 LDB: ============== END OF LOAD BALANCING =============== 25480.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25480.1 LDB: ============= START OF LOAD BALANCING ============== 25480.4 LDB: Largest compute 5830 load 0.020927 is 17.5% of average load 0.119732 LDB: Average compute 0.001351 is 1.1% of average load 0.119732 LDB: TIME 25480.4 LOAD: AVG 0.119732 MAX 0.163296 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.383 MB LDB: TIME 25480.4 LOAD: AVG 0.119732 MAX 0.163296 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 25480.4 LOAD: AVG 0.119732 MAX 0.163296 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: ============== END OF LOAD BALANCING =============== 25480.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25480.4 PRESSURE: 9705000 -122.369 -95.6651 121.056 -95.6646 -141.49 106.286 121.056 106.286 -35.127 GPRESSURE: 9705000 -134.365 -63.3412 79.1837 -75.5146 -85.1867 107.754 46.1455 215.61 9.73441 PRESSAVG: 9705000 29.7562 2.42581 9.45044 2.4258 -13.0924 18.4497 9.45039 18.4497 -15.0621 GPRESSAVG: 9705000 29.9997 2.49098 9.27883 2.37532 -12.9414 18.6246 8.71867 18.5621 -15.3219 TIMING: 9705000 CPU: 25478.7, 0.00256903/step Wall: 25478.7, 0.00256903/step, 0.210517 hours remaining, 210.066406 MB of memory in use. ENERGY: 9705000 628.9223 1948.5832 1824.0996 107.4454 -212889.4864 18118.0208 0.0000 0.0000 34602.7544 -155659.6608 299.5587 -190262.4152 -155564.7067 299.4308 -99.6620 -69.9393 562860.2351 0.5339 0.5788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9705000 WRITING COORDINATES TO RESTART FILE AT STEP 9705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9706000 165.305 -191.022 -43.6902 -191.021 160.073 77.2193 -43.6895 77.2217 162.893 GPRESSURE: 9706000 255.085 -156.972 -54.2175 -167.672 160.625 53.5188 -29.9212 2.61849 169.134 PRESSAVG: 9706000 -17.0094 7.18395 -19.1289 7.18394 21.9385 -11.5765 -19.1289 -11.5766 4.29955 GPRESSAVG: 9706000 -16.885 7.47782 -19.0284 7.32933 21.7728 -11.2389 -18.9699 -11.5364 4.38796 TIMING: 9706000 CPU: 25481.2, 0.00259301/step Wall: 25481.2, 0.00259301/step, 0.211762 hours remaining, 210.269531 MB of memory in use. ENERGY: 9706000 613.1709 1933.9716 1843.4367 100.4470 -213250.4803 18335.2321 0.0000 0.0000 34590.6880 -155833.5340 299.4542 -190424.2220 -155734.3076 298.9747 162.7570 194.9482 561746.6353 3.0762 3.0919 PRESSURE: 9707000 -38.1039 96.2129 87.7304 96.2128 -3.58513 20.1895 87.7293 20.1894 -172.701 GPRESSURE: 9707000 -1.73956 12.2021 130.512 80.3575 45.7106 31.7142 41.1855 24.768 -155.401 PRESSAVG: 9707000 -0.912457 7.00856 -38.4247 7.00854 -14.5156 3.06297 -38.4247 3.06294 19.103 GPRESSAVG: 9707000 -1.17118 6.42267 -38.2647 6.7124 -14.5294 2.85102 -38.1399 3.23107 19.1082 TIMING: 9707000 CPU: 25483.8, 0.00255958/step Wall: 25483.8, 0.00255958/step, 0.208322 hours remaining, 210.269531 MB of memory in use. ENERGY: 9707000 639.6076 1894.4178 1808.1279 106.6894 -213078.8494 18063.2856 0.0000 0.0000 34541.5223 -156025.1989 299.0286 -190566.7212 -155934.0152 299.1103 -71.4634 -37.1433 561726.5310 1.2250 1.1359 PRESSURE: 9708000 162.652 52.988 -256.178 52.988 -185.352 -142.128 -256.179 -142.127 -58.1371 GPRESSURE: 9708000 137.373 28.7298 -261.987 120.96 -141.616 -81.0402 -225.784 -153.894 27.4678 PRESSAVG: 9708000 -11.8101 -6.97533 -2.49826 -6.9753 29.7836 -3.07697 -2.49821 -3.07701 -6.49865 GPRESSAVG: 9708000 -11.6654 -7.15978 -2.72301 -6.77004 29.5489 -3.05233 -2.30572 -3.28669 -6.63893 TIMING: 9708000 CPU: 25486.4, 0.00255032/step Wall: 25486.4, 0.00255032/step, 0.20686 hours remaining, 210.269531 MB of memory in use. ENERGY: 9708000 634.8421 1869.7310 1822.3045 115.5153 -212783.5175 17985.9001 0.0000 0.0000 34337.6026 -156017.6220 297.2633 -190355.2245 -155925.9661 298.6934 -26.9458 7.7416 560780.6727 3.8249 3.7482 LDB: ============= START OF LOAD BALANCING ============== 25490.4 LDB: ============== END OF LOAD BALANCING =============== 25490.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25490.4 LDB: ============= START OF LOAD BALANCING ============== 25490.6 LDB: Largest compute 5830 load 0.021352 is 17.8% of average load 0.119818 LDB: Average compute 0.001357 is 1.1% of average load 0.119818 LDB: TIME 25490.6 LOAD: AVG 0.119818 MAX 0.164831 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 25490.6 LOAD: AVG 0.119818 MAX 0.164831 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.363 MB LDB: TIME 25490.6 LOAD: AVG 0.119818 MAX 0.164831 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25490.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25490.6 PRESSURE: 9709000 -267.053 6.58168 -160.732 6.58142 -103.099 54.311 -160.732 54.3117 14.652 GPRESSURE: 9709000 -317.563 27.1794 -176.034 25.4755 6.51887 101.539 -84.1373 -44.2062 54.728 PRESSAVG: 9709000 4.75064 9.65091 9.38469 9.65093 14.2131 -3.30322 9.38472 -3.30325 -8.51975 GPRESSAVG: 9709000 4.65615 10.1853 9.56019 9.62476 14.3575 -3.4562 9.54817 -3.1279 -8.64191 TIMING: 9709000 CPU: 25488.9, 0.00256152/step Wall: 25488.9, 0.00256152/step, 0.207056 hours remaining, 212.378906 MB of memory in use. ENERGY: 9709000 659.9154 1868.5276 1828.0759 113.0320 -213137.3817 18172.0780 0.0000 0.0000 34471.3309 -156024.4220 298.4210 -190495.7528 -155924.2084 298.6354 -118.5001 -85.4386 564459.3494 3.4813 3.4572 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9710000 WRITING COORDINATES TO RESTART FILE AT STEP 9710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9710000 76.4552 45.9222 -144.724 45.923 -134.667 129.691 -144.724 129.691 -105.777 GPRESSURE: 9710000 168.421 58.6926 -140.179 -12.5168 -167.43 85.2781 -174.142 163.808 -55.3573 PRESSAVG: 9710000 -20.1242 20.4394 -12.4572 20.4395 -14.5674 16.3603 -12.4572 16.3603 45.6824 GPRESSAVG: 9710000 -19.6816 20.6532 -12.277 20.1809 -15.1535 16.6842 -13.2119 16.189 45.8484 TIMING: 9710000 CPU: 25491.5, 0.00257778/step Wall: 25491.5, 0.00257778/step, 0.207655 hours remaining, 212.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9710000 640.2063 1902.0288 1852.7034 114.1851 -213320.9482 18138.3143 0.0000 0.0000 34816.3654 -155857.1449 301.4080 -190673.5102 -155770.3868 298.6018 -54.6629 -18.1220 561366.3124 3.6636 3.6711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9710000 PRESSURE: 9711000 -100.038 -20.0574 -14.1456 -20.0579 226.857 -39.0818 -14.1459 -39.0803 138.496 GPRESSURE: 9711000 -64.3929 -41.17 11.8615 -19.9721 235.861 28.2509 70.5243 -101.239 195.601 PRESSAVG: 9711000 -15.7761 -18.7935 18.4824 -18.7935 3.40935 9.95812 18.4824 9.95811 17.6997 GPRESSAVG: 9711000 -16.1048 -19.5314 18.2215 -18.6002 3.65326 10.154 18.3431 10.0808 17.5864 TIMING: 9711000 CPU: 25494.1, 0.00256334/step Wall: 25494.1, 0.00256334/step, 0.205779 hours remaining, 212.707031 MB of memory in use. ENERGY: 9711000 619.6946 1896.2434 1835.1759 122.0450 -213307.8485 18262.0313 0.0000 0.0000 34555.3129 -156017.3454 299.1480 -190572.6583 -155918.2909 299.2753 88.4381 122.3565 563135.9736 1.7777 1.7116 PRESSURE: 9712000 -250.822 -74.2916 3.49003 -74.2912 38.6037 137.994 3.48799 137.996 -12.7024 GPRESSURE: 9712000 -262.935 -108.355 -10.8089 -44.2605 87.5093 62.5176 10.9019 121.231 53.4412 PRESSAVG: 9712000 -10.154 3.0198 -22.2955 3.0198 15.5344 37.2292 -22.2955 37.2291 2.00345 GPRESSAVG: 9712000 -10.3136 3.53195 -21.9544 3.29489 15.4909 37.2917 -22.1256 37.16 2.14512 TIMING: 9712000 CPU: 25496.6, 0.00256192/step Wall: 25496.6, 0.00256192/step, 0.204954 hours remaining, 212.707031 MB of memory in use. ENERGY: 9712000 661.8101 1890.9523 1859.9264 105.0938 -213260.8176 18249.5461 0.0000 0.0000 34701.9148 -155791.5741 300.4171 -190493.4889 -155690.2759 298.8136 -74.9737 -40.6614 562129.7057 2.4613 2.4408 LDB: ============= START OF LOAD BALANCING ============== 25500.6 LDB: ============== END OF LOAD BALANCING =============== 25500.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25500.6 LDB: ============= START OF LOAD BALANCING ============== 25500.9 LDB: Largest compute 5785 load 0.020061 is 16.8% of average load 0.119699 LDB: Average compute 0.001355 is 1.1% of average load 0.119699 LDB: TIME 25500.9 LOAD: AVG 0.119699 MAX 0.167778 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.324 MB LDB: TIME 25500.9 LOAD: AVG 0.119699 MAX 0.167778 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.324 MB LDB: TIME 25500.9 LOAD: AVG 0.119699 MAX 0.167778 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25500.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25500.9 PRESSURE: 9713000 -93.0662 37.3056 15.9284 37.3065 -58.719 0.10143 15.9281 0.102733 -199.637 GPRESSURE: 9713000 -54.4952 -20.9065 63.1645 28.0236 -27.8862 18.2624 -42.1296 35.9504 -147.207 PRESSAVG: 9713000 -38.6851 -29.0663 -3.80432 -29.0664 17.5235 7.30351 -3.80431 7.30351 29.8214 GPRESSAVG: 9713000 -38.5911 -29.5405 -3.99108 -29.1829 17.4104 7.22775 -3.94201 7.49856 29.9954 TIMING: 9713000 CPU: 25499.2, 0.00256856/step Wall: 25499.2, 0.00256856/step, 0.204771 hours remaining, 211.347656 MB of memory in use. ENERGY: 9713000 623.4903 1876.9785 1844.1930 113.4100 -212738.0068 18173.8075 0.0000 0.0000 34749.5465 -155356.5811 300.8295 -190106.1276 -155260.2668 299.1257 -117.1407 -76.5296 563353.8023 2.8866 2.9382 PRESSURE: 9714000 -63.3988 182.597 -38.9796 182.597 -57.2055 66.9353 -38.9796 66.9358 97.722 GPRESSURE: 9714000 -28.4154 99.6228 90.0373 121.942 23.5102 83.6327 -68.9293 44.2607 83.3644 PRESSAVG: 9714000 24.7779 -5.31694 -1.46636 -5.31695 -23.1548 6.19604 -1.46636 6.19601 -1.43883 GPRESSAVG: 9714000 24.7087 -5.37997 -1.2999 -5.11078 -23.198 6.17712 -1.43375 6.42038 -1.40566 TIMING: 9714000 CPU: 25501.7, 0.00255329/step Wall: 25501.7, 0.00255329/step, 0.202845 hours remaining, 211.347656 MB of memory in use. ENERGY: 9714000 629.2623 1823.2522 1850.7408 108.4005 -212524.6255 17894.9676 0.0000 0.0000 34836.5211 -155381.4811 301.5824 -190218.0021 -155284.4408 299.7709 -7.6275 26.1531 562894.9692 0.0614 0.0350 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9715000 WRITING COORDINATES TO RESTART FILE AT STEP 9715000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9715000 -82.8108 134.114 169.864 134.113 -48.9859 -6.16248 169.864 -6.1633 193.769 GPRESSURE: 9715000 -85.4727 168.829 209.537 107.973 7.00014 43.2744 290.048 10.3241 251.07 PRESSAVG: 9715000 2.94499 -21.8744 -11.6976 -21.8744 15.0451 3.08814 -11.6976 3.08811 -1.73347 GPRESSAVG: 9715000 2.69775 -21.6733 -11.6771 -22.0203 15.2886 2.6203 -11.6444 3.26177 -1.83426 TIMING: 9715000 CPU: 25504.4, 0.00265492/step Wall: 25504.4, 0.00265492/step, 0.210181 hours remaining, 211.347656 MB of memory in use. ENERGY: 9715000 629.8343 1905.1383 1844.6336 106.1951 -212629.0574 18195.9739 0.0000 0.0000 34472.8408 -155474.4414 298.4340 -189947.2822 -155383.2120 299.8594 20.6576 57.5324 561190.8332 5.4189 5.3840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9715000 WRITING VELOCITIES TO RESTART FILE AT STEP 9715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9716000 -212.1 21.3424 -141.829 21.3428 -38.9645 -46.7123 -141.83 -46.7124 -155.554 GPRESSURE: 9716000 -175.184 25.9882 -97.536 -72.3592 -30.787 15.2122 -249.829 -52.3426 -113.676 PRESSAVG: 9716000 -9.44043 -24.8821 -20.9826 -24.8821 18.1404 6.92259 -20.9827 6.92256 -11.0354 GPRESSAVG: 9716000 -9.35816 -24.35 -21.2387 -25.4751 18.0768 7.24814 -20.997 6.71217 -11.1107 TIMING: 9716000 CPU: 25507, 0.00256281/step Wall: 25507, 0.00256281/step, 0.202177 hours remaining, 211.347656 MB of memory in use. ENERGY: 9716000 676.8831 1915.7511 1812.2556 101.5628 -212369.1866 17948.9227 0.0000 0.0000 34357.8363 -155555.9751 297.4384 -189913.8114 -155459.7967 299.7333 -135.5396 -106.5488 563368.6081 -0.7785 -0.7974 LDB: ============= START OF LOAD BALANCING ============== 25511 LDB: ============== END OF LOAD BALANCING =============== 25511 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25511 LDB: ============= START OF LOAD BALANCING ============== 25511.2 LDB: Largest compute 5830 load 0.019920 is 16.6% of average load 0.119804 LDB: Average compute 0.001355 is 1.1% of average load 0.119804 LDB: TIME 25511.2 LOAD: AVG 0.119804 MAX 0.169997 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 25511.2 LOAD: AVG 0.119804 MAX 0.169997 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 25511.2 LOAD: AVG 0.119804 MAX 0.169997 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: ============== END OF LOAD BALANCING =============== 25511.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25511.2 PRESSURE: 9717000 -173.508 -41.1008 -28.5283 -41.1006 1.33524 21.1849 -28.5288 21.1852 212.96 GPRESSURE: 9717000 -175.345 -14.4 57.5712 -25.8009 64.9605 39.3919 -58.5079 90.4234 236.433 PRESSAVG: 9717000 -32.4523 -23.9786 21.8895 -23.9786 13.7129 13.2568 21.8895 13.2568 41.9985 GPRESSAVG: 9717000 -32.6563 -24.2365 21.8742 -23.8934 13.591 13.1774 22.0271 13.6214 42.179 TIMING: 9717000 CPU: 25509.5, 0.00257272/step Wall: 25509.5, 0.00257272/step, 0.202244 hours remaining, 211.144531 MB of memory in use. ENERGY: 9717000 641.3759 1891.1077 1830.0293 103.1371 -212836.9306 18196.0474 0.0000 0.0000 34586.2248 -155589.0083 299.4156 -190175.2331 -155491.2027 299.7315 13.5958 42.0164 562002.5973 7.7531 7.7046 PRESSURE: 9718000 23.2286 87.5388 85.8044 87.5397 -309.416 235.082 85.8038 235.081 -46.6568 GPRESSURE: 9718000 15.0151 109.564 36.2788 76.3329 -243.01 196.536 36.0819 237.68 -9.02489 PRESSAVG: 9718000 -12.5243 -0.582142 10.9853 -0.582086 -4.91267 18.2577 10.9853 18.2578 11.134 GPRESSAVG: 9718000 -12.7685 -0.832746 10.7589 -0.33904 -4.72756 18.2303 11.26 18.1999 11.269 TIMING: 9718000 CPU: 25512.1, 0.00255569/step Wall: 25512.1, 0.00255569/step, 0.200196 hours remaining, 211.214844 MB of memory in use. ENERGY: 9718000 630.5866 1866.4432 1833.8166 105.0176 -212557.7125 17899.4358 0.0000 0.0000 34589.4942 -155632.9186 299.4439 -190222.4128 -155547.2159 299.7004 -110.9479 -79.0067 562117.0928 -2.1010 -2.0757 PRESSURE: 9719000 -58.7032 46.7634 287.252 46.764 -47.8886 -35.3031 287.253 -35.3029 -110.996 GPRESSURE: 9719000 -9.61791 46.266 292.214 6.36935 -6.18682 -28.3246 269.732 -51.7599 -93.9976 PRESSAVG: 9719000 9.38084 6.94369 19.0025 6.94365 -23.9439 56.8098 19.0026 56.8099 12.5225 GPRESSAVG: 9719000 9.89854 7.12816 19.6054 6.55828 -24.2728 56.8372 18.5163 57.0483 12.5591 TIMING: 9719000 CPU: 25514.6, 0.00256021/step Wall: 25514.6, 0.00256021/step, 0.199839 hours remaining, 211.214844 MB of memory in use. ENERGY: 9719000 595.2446 1882.5460 1823.8397 106.4497 -212676.6065 17957.2862 0.0000 0.0000 34667.1472 -155644.0931 300.1162 -190311.2403 -155541.0107 299.1321 -72.5293 -36.6008 561407.4902 -0.6802 -0.6051 PRESSURE: 9720000 -54.8881 -83.6252 -54.1014 -83.6232 97.2695 15.8033 -54.101 15.8032 316.3 GPRESSURE: 9720000 -42.996 -126.777 -14.5991 -23.9569 163.518 -15.4317 -33.9173 112.253 338.776 PRESSAVG: 9720000 -12.1907 16.126 26.7595 16.1259 9.34601 -10.091 26.7595 -10.091 8.99976 GPRESSAVG: 9720000 -12.2436 15.7343 26.3103 16.0667 9.40084 -10.6593 27.1077 -9.97258 8.85502 TIMING: 9720000 CPU: 25517.2, 0.00256512/step Wall: 25517.2, 0.00256512/step, 0.199509 hours remaining, 211.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9720000 610.5309 1876.2205 1831.5697 101.6329 -212868.7052 18130.6448 0.0000 0.0000 34696.0659 -155622.0405 300.3665 -190318.1064 -155522.4733 299.7094 119.5606 153.0995 561224.2055 2.0517 2.0041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9720000 WRITING COORDINATES TO RESTART FILE AT STEP 9720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25521.3 LDB: ============== END OF LOAD BALANCING =============== 25521.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25521.3 LDB: ============= START OF LOAD BALANCING ============== 25521.5 LDB: Largest compute 5830 load 0.022135 is 18.5% of average load 0.119818 LDB: Average compute 0.001360 is 1.1% of average load 0.119818 LDB: TIME 25521.5 LOAD: AVG 0.119818 MAX 0.166627 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.66 MB LDB: TIME 25521.5 LOAD: AVG 0.119818 MAX 0.166627 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 25521.5 LOAD: AVG 0.119818 MAX 0.166627 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: ============== END OF LOAD BALANCING =============== 25521.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25521.5 PRESSURE: 9721000 8.27267 -276.49 -128.984 -276.491 110.679 -106.429 -128.985 -106.43 228.916 GPRESSURE: 9721000 94.1392 -259.936 -91.836 -321.7 108.272 -19.3973 -170.404 -49.8031 256.943 PRESSAVG: 9721000 6.59574 8.7618 28.2656 8.76181 -40.1799 -0.893374 28.2656 -0.893418 30.5968 GPRESSAVG: 9721000 6.4738 8.76773 27.7024 9.22352 -40.1071 -0.120854 28.2675 -1.68654 30.6425 TIMING: 9721000 CPU: 25519.8, 0.00261421/step Wall: 25519.8, 0.00261421/step, 0.202601 hours remaining, 210.375000 MB of memory in use. ENERGY: 9721000 661.0032 1912.6030 1808.9945 107.9179 -213439.6941 18490.4349 0.0000 0.0000 34700.6908 -155758.0497 300.4065 -190458.7406 -155659.9342 299.0283 115.9557 153.1182 561833.6045 -0.9958 -0.9970 PRESSURE: 9722000 -87.3823 103.822 84.9556 103.822 -139.161 -96.2333 84.9559 -96.2315 41.8694 GPRESSURE: 9722000 -21.3938 63.0077 105.313 105.243 -103.285 -21.6355 60.253 -169.379 39.6236 PRESSAVG: 9722000 -0.27377 -30.442 -2.41943 -30.442 -28.3173 9.05811 -2.41944 9.05804 48.9821 GPRESSAVG: 9722000 -0.328844 -30.1669 -2.15469 -30.7835 -28.2491 8.99864 -2.33282 9.06747 49.1756 TIMING: 9722000 CPU: 25522.4, 0.00255077/step Wall: 25522.4, 0.00255077/step, 0.196976 hours remaining, 210.375000 MB of memory in use. ENERGY: 9722000 650.0578 1853.8241 1832.4023 103.0352 -213052.6049 18147.6668 0.0000 0.0000 34610.0652 -155855.5534 299.6220 -190465.6186 -155757.9631 299.1032 -61.5581 -28.3519 561149.8333 6.7970 6.8659 PRESSURE: 9723000 60.7252 12.6789 -60.1544 12.6802 -156.834 74.2877 -60.1549 74.2889 -181.186 GPRESSURE: 9723000 64.886 -40.458 -20.9893 -1.57149 -117.925 -41.3804 6.45594 76.8405 -132.204 PRESSAVG: 9723000 -32.026 -11.3022 -7.48024 -11.3022 21.3136 25.5451 -7.48028 25.5451 14.5188 GPRESSAVG: 9723000 -32.0236 -11.8134 -7.61295 -11.1042 21.1279 24.96 -7.38183 26.0643 14.5662 TIMING: 9723000 CPU: 25524.9, 0.00255994/step Wall: 25524.9, 0.00255994/step, 0.196973 hours remaining, 210.375000 MB of memory in use. ENERGY: 9723000 634.4098 1851.9526 1848.4117 115.0511 -212407.4279 17857.6677 0.0000 0.0000 34416.1453 -155683.7896 297.9432 -190099.9350 -155579.8799 299.2596 -92.4314 -61.7474 560276.9343 1.2688 1.2235 PRESSURE: 9724000 -6.04005 224.202 -48.3698 224.202 5.69701 97.3304 -48.3699 97.3323 168.277 GPRESSURE: 9724000 22.7959 313.035 -18.4292 152.298 82.8063 77.1942 -147.078 90.9123 171.99 PRESSAVG: 9724000 42.2161 23.2482 -9.25271 23.2482 -15.8726 7.96772 -9.2527 7.96781 -6.0901 GPRESSAVG: 9724000 42.1452 23.2953 -9.14294 23.4356 -15.8174 8.08038 -9.71278 7.59361 -6.11839 TIMING: 9724000 CPU: 25527.5, 0.00255805/step Wall: 25527.5, 0.00255805/step, 0.196117 hours remaining, 210.375000 MB of memory in use. ENERGY: 9724000 601.6076 1951.0216 1831.3812 104.2883 -213367.0675 18344.1267 0.0000 0.0000 34539.9823 -155994.6599 299.0153 -190534.6421 -155901.6229 299.0172 55.9780 92.5307 562405.4053 6.7512 6.7365 LDB: ============= START OF LOAD BALANCING ============== 25531.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25531.5 LDB: =============== DONE WITH MIGRATION ================ 25531.5 LDB: ============= START OF LOAD BALANCING ============== 25531.8 LDB: Largest compute 5785 load 0.020508 is 17.1% of average load 0.119762 LDB: Average compute 0.001353 is 1.1% of average load 0.119762 LDB: TIME 25531.8 LOAD: AVG 0.119762 MAX 0.167619 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 25531.8 LOAD: AVG 0.119762 MAX 0.167619 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 25531.8 LOAD: AVG 0.119762 MAX 0.167619 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25531.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25531.8 PRESSURE: 9725000 -108.379 33.7934 -32.9007 33.7919 -107.747 -130.999 -32.901 -130.999 65.6617 GPRESSURE: 9725000 -69.505 44.2497 -89.0002 29.9415 -57.99 -80.7374 -80.8717 -62.0626 85.9917 PRESSAVG: 9725000 2.28483 19.3117 -3.4802 19.3117 0.0527483 -37.1996 -3.48022 -37.1996 -4.05242 GPRESSAVG: 9725000 2.50069 19.5178 -3.46862 18.9487 -0.0180879 -37.1955 -3.59776 -37.024 -4.20392 TIMING: 9725000 CPU: 25530.1, 0.00257617/step Wall: 25530.1, 0.00257617/step, 0.196791 hours remaining, 211.214844 MB of memory in use. ENERGY: 9725000 659.7316 1835.8922 1832.3899 92.5308 -213147.3377 18327.6278 0.0000 0.0000 34553.2434 -155845.9220 299.1301 -190399.1654 -155756.0964 298.6562 -50.1547 -13.8344 562058.0943 -0.5716 -0.5738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9725000 WRITING COORDINATES TO RESTART FILE AT STEP 9725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9726000 203.788 -18.5935 174.446 -18.5942 498.744 9.74789 174.446 9.74566 417.942 GPRESSURE: 9726000 237.896 -79.4974 122.667 -72.0049 543.787 12.5946 200.888 -35.3134 426.075 PRESSAVG: 9726000 31.1673 13.2259 5.05586 13.2259 -3.90886 -9.45005 5.05585 -9.45006 -18.6645 GPRESSAVG: 9726000 31.1885 13.1583 4.90682 13.3068 -3.86871 -9.27114 5.63754 -9.40638 -18.548 TIMING: 9726000 CPU: 25532.6, 0.00257466/step Wall: 25532.6, 0.00257466/step, 0.19596 hours remaining, 211.339844 MB of memory in use. ENERGY: 9726000 594.0544 1911.4782 1865.8379 114.0107 -213658.5484 18834.2205 0.0000 0.0000 34622.2919 -155716.6549 299.7278 -190338.9468 -155619.7451 299.0039 373.4911 402.5861 561591.8765 2.8646 2.9239 PRESSURE: 9727000 -108.363 -135.539 139.761 -135.539 -251.102 -91.8501 139.761 -91.8496 26.457 GPRESSURE: 9727000 -77.2741 -204.219 125.017 -80.9337 -213.223 -75.0849 191.378 -27.1566 53.4288 PRESSAVG: 9727000 13.1279 28.251 13.0523 28.2509 15.7695 1.24116 13.0523 1.24116 -13.4743 GPRESSAVG: 9727000 13.1093 27.9658 13.3326 28.4301 15.5991 1.45741 12.6298 1.53207 -13.4338 TIMING: 9727000 CPU: 25535.2, 0.00255275/step Wall: 25535.2, 0.00255275/step, 0.193584 hours remaining, 211.339844 MB of memory in use. ENERGY: 9727000 664.8153 1864.4603 1833.7336 105.4699 -212847.0536 18160.7563 0.0000 0.0000 34467.5755 -155750.2426 298.3884 -190217.8182 -155652.4865 299.5216 -111.0027 -79.0227 563752.5426 5.1411 5.0916 PRESSURE: 9728000 86.7371 -138.712 -116.659 -138.714 -19.1919 -47.8523 -116.658 -47.8526 48.1325 GPRESSURE: 9728000 134.351 -118.007 -85.163 -171.286 -40.6568 -61.3602 -136.482 -24.6988 116.613 PRESSAVG: 9728000 10.4395 -3.61057 -10.7128 -3.61058 -33.7306 -5.90038 -10.7128 -5.90032 5.00632 GPRESSAVG: 9728000 10.4723 -3.12808 -10.6318 -3.68042 -34.0111 -5.84208 -10.5132 -5.91106 5.15179 TIMING: 9728000 CPU: 25537.8, 0.00255425/step Wall: 25537.8, 0.00255425/step, 0.192988 hours remaining, 211.339844 MB of memory in use. ENERGY: 9728000 634.8187 1918.2879 1858.0738 107.3390 -212783.4307 18268.0623 0.0000 0.0000 34368.6480 -155628.2009 297.5320 -189996.8489 -155529.5306 299.2092 38.5593 70.1023 560576.2188 -6.0949 -6.1290 LDB: ============= START OF LOAD BALANCING ============== 25541.8 LDB: ============== END OF LOAD BALANCING =============== 25541.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25541.8 LDB: ============= START OF LOAD BALANCING ============== 25542 LDB: Largest compute 5785 load 0.021418 is 17.9% of average load 0.119757 LDB: Average compute 0.001356 is 1.1% of average load 0.119757 LDB: TIME 25542 LOAD: AVG 0.119757 MAX 0.164283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 25542 LOAD: AVG 0.119757 MAX 0.164283 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: TIME 25542 LOAD: AVG 0.119757 MAX 0.164283 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25542 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25542 PRESSURE: 9729000 -38.0032 -130.76 -12.6197 -130.758 -126.759 -103.378 -12.6202 -103.378 10.6757 GPRESSURE: 9729000 4.65986 -158.169 38.3579 -80.2206 -96.7242 -61.7773 44.2162 -17.5824 30.9107 PRESSAVG: 9729000 23.0147 -7.18408 -4.68526 -7.18412 -17.0746 -31.1588 -4.68524 -31.1587 23.8826 GPRESSAVG: 9729000 22.6825 -7.29649 -4.9091 -7.26658 -16.7995 -31.6397 -4.79566 -31.1418 24.059 TIMING: 9729000 CPU: 25540.3, 0.00256836/step Wall: 25540.3, 0.00256836/step, 0.19334 hours remaining, 212.175781 MB of memory in use. ENERGY: 9729000 647.3769 1909.4404 1829.6582 98.7228 -212938.6263 18220.6177 0.0000 0.0000 34544.1702 -155688.6400 299.0515 -190232.8103 -155596.9566 299.3409 -51.3622 -20.3846 563378.0762 9.9409 9.9807 PRESSURE: 9730000 87.5086 87.4683 77.1744 87.4685 -73.5271 9.70881 77.173 9.70829 90.0905 GPRESSURE: 9730000 111.961 101.405 95.9946 91.3714 -70.3404 -67.8474 69.9823 125.152 160.681 PRESSAVG: 9730000 -6.66738 -16.4825 -40.9257 -16.4825 36.03 -33.6255 -40.9257 -33.6254 -17.5901 GPRESSAVG: 9730000 -6.78982 -16.7013 -40.7175 -16.2979 36.3514 -33.8573 -41.1639 -33.5949 -17.7126 TIMING: 9730000 CPU: 25542.9, 0.00256149/step Wall: 25542.9, 0.00256149/step, 0.192112 hours remaining, 212.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9730000 627.9367 1812.5192 1815.0758 111.9277 -213017.1613 18309.6424 0.0000 0.0000 34428.9992 -155911.0602 298.0545 -190340.0595 -155812.7644 299.2469 34.6907 67.4338 562726.5490 3.9242 3.9496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9730000 WRITING COORDINATES TO RESTART FILE AT STEP 9730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9731000 -237.664 10.9635 -89.9619 10.964 -247.247 -52.0278 -89.9617 -52.0274 -129.891 GPRESSURE: 9731000 -234.138 51.0695 -100.987 -85.6988 -227.363 -116.688 -175.612 -7.09294 -73.0608 PRESSAVG: 9731000 -5.81693 5.70318 -15.9828 5.70316 14.4213 -7.26943 -15.9828 -7.26939 -15.2825 GPRESSAVG: 9731000 -5.66939 5.83787 -16.106 5.44173 14.3116 -7.13114 -16.0259 -7.61997 -15.2381 TIMING: 9731000 CPU: 25545.5, 0.00261663/step Wall: 25545.5, 0.00261663/step, 0.19552 hours remaining, 212.246094 MB of memory in use. ENERGY: 9731000 608.4011 1856.9244 1828.5408 101.9375 -212690.4582 17979.9192 0.0000 0.0000 34488.1635 -155826.5716 298.5667 -190314.7351 -155727.2893 298.9851 -204.9341 -178.1873 563470.6524 -2.2260 -2.1986 PRESSURE: 9732000 -28.8165 -1.32937 34.1835 -1.32878 238.19 -121.698 34.1849 -121.696 179.885 GPRESSURE: 9732000 12.8403 -0.324567 21.3588 98.4303 257.037 -83.4505 -10.5294 -144.32 210.808 PRESSAVG: 9732000 29.7846 6.7346 0.0384911 6.7346 0.872239 -22.0744 0.0385488 -22.0745 -8.75413 GPRESSAVG: 9732000 29.6739 6.55888 -0.172028 7.44971 1.05159 -21.7592 0.635809 -22.4001 -8.94497 TIMING: 9732000 CPU: 25548.1, 0.00255555/step Wall: 25548.1, 0.00255555/step, 0.190247 hours remaining, 212.246094 MB of memory in use. ENERGY: 9732000 630.1147 1838.7103 1798.8414 116.4856 -213005.9061 18388.7010 0.0000 0.0000 34315.3586 -155917.6945 297.0707 -190233.0531 -155818.7351 298.8633 129.7528 160.2285 561889.4841 7.3009 7.2602 LDB: ============= START OF LOAD BALANCING ============== 25552.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25552.1 LDB: =============== DONE WITH MIGRATION ================ 25552.1 LDB: ============= START OF LOAD BALANCING ============== 25552.3 LDB: Largest compute 5785 load 0.021420 is 17.9% of average load 0.119805 LDB: Average compute 0.001360 is 1.1% of average load 0.119805 LDB: TIME 25552.3 LOAD: AVG 0.119805 MAX 0.164783 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.141 MB LDB: TIME 25552.3 LOAD: AVG 0.119805 MAX 0.164783 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: TIME 25552.3 LOAD: AVG 0.119805 MAX 0.164783 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25552.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25552.3 PRESSURE: 9733000 -167.617 188.255 -13.7509 188.255 -228.995 -31.8072 -13.7518 -31.8077 17.0748 GPRESSURE: 9733000 -134.215 178.947 -59.6154 190.072 -185.072 -42.1116 32.6046 9.57869 28.3589 PRESSAVG: 9733000 3.27403 13.295 8.7349 13.295 -4.01675 6.03573 8.73491 6.03578 -2.21467 GPRESSAVG: 9733000 2.99801 13.009 9.05463 12.8913 -3.83957 5.52652 8.08476 6.32562 -2.05631 TIMING: 9733000 CPU: 25550.6, 0.00256971/step Wall: 25550.6, 0.00256971/step, 0.190587 hours remaining, 210.445312 MB of memory in use. ENERGY: 9733000 625.8249 1862.5091 1830.8111 108.9540 -212915.6330 17953.9784 0.0000 0.0000 34609.0529 -155924.5027 299.6132 -190533.5555 -155829.7028 298.3931 -126.5127 -96.9759 561266.6100 -0.9858 -0.9660 PRESSURE: 9734000 -362.773 168 -89.1085 168 -286.833 46.6707 -89.1082 46.6688 -148.677 GPRESSURE: 9734000 -306.551 215.692 -55.1367 166.461 -235.342 103.013 -117.175 54.4765 -160.307 PRESSAVG: 9734000 6.30031 7.18725 0.081794 7.18725 16.4961 28.4084 0.0817697 28.4084 -11.9724 GPRESSAVG: 9734000 6.25309 7.01641 -0.11629 7.65421 16.5475 28.8347 0.134262 28.3002 -11.9603 TIMING: 9734000 CPU: 25553.2, 0.00256494/step Wall: 25553.2, 0.00256494/step, 0.18952 hours remaining, 210.628906 MB of memory in use. ENERGY: 9734000 649.8183 1905.4100 1798.4258 95.8112 -212876.3097 17886.2225 0.0000 0.0000 34736.9865 -155803.6355 300.7208 -190540.6219 -155708.1919 299.0249 -266.0940 -234.0665 562086.9584 3.6080 3.6134 PRESSURE: 9735000 105.864 148.904 -125.973 148.903 299.032 -21.6892 -125.973 -21.6892 -166.579 GPRESSURE: 9735000 125.16 151.793 -135.795 111.687 328.6 -9.0525 -68.955 54.6624 -125.163 PRESSAVG: 9735000 12.6806 14.2118 -6.28263 14.2118 -2.62731 32.8643 -6.28263 32.8643 9.67318 GPRESSAVG: 9735000 12.9488 14.162 -5.64273 14.435 -2.56343 32.6487 -6.52652 32.9976 9.53509 TIMING: 9735000 CPU: 25555.8, 0.00256313/step Wall: 25555.8, 0.00256313/step, 0.188675 hours remaining, 210.628906 MB of memory in use. ENERGY: 9735000 620.0438 1890.1633 1822.9574 94.4447 -213282.3029 18307.3663 0.0000 0.0000 34509.9141 -156037.4133 298.7550 -190547.3274 -155938.2317 299.0056 79.4389 109.5321 558924.3611 6.5755 6.6402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9735000 WRITING COORDINATES TO RESTART FILE AT STEP 9735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9736000 -144.116 51.2766 -124.592 51.2749 51.5172 36.6832 -124.593 36.6824 117.147 GPRESSURE: 9736000 -136.739 -17.0063 -138.475 102.499 107.294 96.7748 -170.361 22.0691 162.428 PRESSAVG: 9736000 -18.9345 -16.5851 -30.2214 -16.5851 19.3834 6.1294 -30.2214 6.12938 0.819102 GPRESSAVG: 9736000 -18.6732 -16.8306 -30.5475 -16.364 19.3388 6.26302 -29.5935 6.14979 0.872225 TIMING: 9736000 CPU: 25558.3, 0.00259527/step Wall: 25558.3, 0.00259527/step, 0.19032 hours remaining, 210.753906 MB of memory in use. ENERGY: 9736000 609.1255 1854.2453 1836.3533 117.9890 -213075.6984 18059.0486 0.0000 0.0000 34765.0773 -155833.8595 300.9639 -190598.9368 -155734.7408 298.8453 8.1828 44.3274 560141.7070 0.4227 0.5126 LDB: ============= START OF LOAD BALANCING ============== 25562.4 LDB: ============== END OF LOAD BALANCING =============== 25562.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25562.4 LDB: ============= START OF LOAD BALANCING ============== 25562.6 LDB: Largest compute 5829 load 0.020724 is 17.3% of average load 0.119775 LDB: Average compute 0.001359 is 1.1% of average load 0.119775 LDB: TIME 25562.6 LOAD: AVG 0.119775 MAX 0.167193 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.609 MB LDB: TIME 25562.6 LOAD: AVG 0.119775 MAX 0.167193 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.812 MB LDB: TIME 25562.6 LOAD: AVG 0.119775 MAX 0.167193 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.812 MB LDB: ============== END OF LOAD BALANCING =============== 25562.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25562.6 PRESSURE: 9737000 -118.078 -88.1368 13.5386 -88.1375 125.628 -22.3438 13.5393 -22.3447 57.0295 GPRESSURE: 9737000 -97.3441 -79.1387 -32.3266 -44.3954 142.57 -31.7726 -64.2325 -24.772 116.358 PRESSAVG: 9737000 -13.3174 -2.25346 -3.54802 -2.25345 5.35987 3.84219 -3.548 3.84217 11.6984 GPRESSAVG: 9737000 -13.6538 -1.69671 -3.4547 -2.80435 5.22271 3.78507 -3.85654 4.0806 12.0565 TIMING: 9737000 CPU: 25560.9, 0.00256793/step Wall: 25560.9, 0.00256793/step, 0.187602 hours remaining, 210.699219 MB of memory in use. ENERGY: 9737000 660.2299 1895.2361 1861.1192 109.1566 -212891.6744 18162.6743 0.0000 0.0000 34396.2799 -155806.9784 297.7712 -190203.2582 -155709.6541 299.4556 21.5266 53.8616 561974.6371 1.2470 1.2085 PRESSURE: 9738000 -16.6343 -151.298 79.5303 -151.299 -43.5936 15.7727 79.531 15.7726 57.8094 GPRESSURE: 9738000 26.5273 -121.548 20.121 -76.5478 -14.6218 -33.2926 135.788 11.1745 88.7798 PRESSAVG: 9738000 -18.8703 -38.1276 -15.2632 -38.1276 -4.00686 22.4256 -15.2632 22.4257 38.7207 GPRESSAVG: 9738000 -18.8234 -38.2811 -15.2273 -37.7432 -3.91062 22.2458 -15.4139 22.2658 38.6893 TIMING: 9738000 CPU: 25563.5, 0.00255436/step Wall: 25563.5, 0.00255436/step, 0.185901 hours remaining, 210.902344 MB of memory in use. ENERGY: 9738000 656.1202 1914.9068 1825.9670 113.3453 -213062.8056 18219.1086 0.0000 0.0000 34511.6140 -155821.7437 298.7697 -190333.3576 -155721.5781 298.8888 -0.8062 33.5617 561728.3374 5.2812 5.3184 PRESSURE: 9739000 -92.9718 168.052 -24.6528 168.052 -1.00915 -56.3297 -24.6524 -56.3311 45.4228 GPRESSURE: 9739000 -70.1098 120.74 -10.4824 194.389 77.6068 -22.4282 14.1452 -113.27 38.5799 PRESSAVG: 9739000 -23.1096 3.83755 -34.1737 3.83751 20.8682 -33.8138 -34.1737 -33.8138 5.8603 GPRESSAVG: 9739000 -22.9336 3.91264 -34.3796 2.9753 21.0633 -34.1603 -34.1812 -33.7664 5.69499 TIMING: 9739000 CPU: 25566, 0.0025551/step Wall: 25566, 0.00255509/step, 0.185244 hours remaining, 210.902344 MB of memory in use. ENERGY: 9739000 653.5219 1822.6810 1860.2795 100.7721 -212778.2891 18236.5900 0.0000 0.0000 34616.9741 -155487.4705 299.6818 -190104.4446 -155394.7791 299.2710 -16.1860 15.3590 562828.4174 1.2063 1.2749 PRESSURE: 9740000 -11.0874 -124.993 -40.1027 -124.994 56.454 14.9742 -40.1023 14.9743 -32.6161 GPRESSURE: 9740000 18.214 -63.7843 -37.6801 -157.705 76.474 14.4549 -71.3805 56.2717 15.9043 PRESSAVG: 9740000 -9.47391 3.97512 32.874 3.97511 16.3045 14.4473 32.874 14.4474 13.7891 GPRESSAVG: 9740000 -9.52679 3.99773 32.944 4.30504 16.5555 14.8553 32.757 14.3303 13.7209 TIMING: 9740000 CPU: 25568.6, 0.00255624/step Wall: 25568.6, 0.00255624/step, 0.184617 hours remaining, 210.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9740000 648.1616 1881.4148 1843.4247 111.1795 -212926.3593 18214.4559 0.0000 0.0000 34757.0734 -155470.6494 300.8947 -190227.7228 -155371.7285 300.2761 4.2502 36.8641 561975.6735 6.8732 6.9165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9740000 WRITING COORDINATES TO RESTART FILE AT STEP 9740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25572.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25572.6 LDB: =============== DONE WITH MIGRATION ================ 25572.6 LDB: ============= START OF LOAD BALANCING ============== 25572.9 LDB: Largest compute 5829 load 0.023048 is 19.2% of average load 0.119820 LDB: Average compute 0.001361 is 1.1% of average load 0.119820 LDB: TIME 25572.9 LOAD: AVG 0.11982 MAX 0.167313 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.441 MB LDB: TIME 25572.9 LOAD: AVG 0.11982 MAX 0.167313 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: TIME 25572.9 LOAD: AVG 0.11982 MAX 0.167313 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25572.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25572.9 PRESSURE: 9741000 -29.0296 76.4277 -55.2233 76.4283 -243.195 -7.09141 -55.2226 -7.09225 -194.337 GPRESSURE: 9741000 9.98235 96.0981 20.9445 68.8544 -211.393 10.2671 -70.3806 -4.84947 -156.293 PRESSAVG: 9741000 -7.5159 -18.6732 0.452701 -18.6732 -10.7736 5.56829 0.452716 5.5682 3.80233 GPRESSAVG: 9741000 -7.43315 -18.5686 0.426047 -18.8234 -10.6606 5.82356 0.6824 5.41986 3.92187 TIMING: 9741000 CPU: 25571.2, 0.00258388/step Wall: 25571.2, 0.00258388/step, 0.185896 hours remaining, 209.929688 MB of memory in use. ENERGY: 9741000 626.8353 1885.4689 1848.2865 110.9022 -213106.1616 18077.2342 0.0000 0.0000 34613.5158 -155943.9187 299.6519 -190557.4345 -155860.4388 299.6798 -155.5206 -119.2344 562940.8289 -4.8291 -4.7240 PRESSURE: 9742000 -461.763 207.528 53.1371 207.528 148.023 -8.08252 53.1363 -8.08442 208.628 GPRESSURE: 9742000 -385.775 202.556 83.712 196.327 142.046 -103.195 45.45 25.5293 238.436 PRESSAVG: 9742000 13.0175 7.11916 -24.1427 7.11914 -7.94606 14.0005 -24.1426 14.0005 0.744958 GPRESSAVG: 9742000 13.2169 7.11422 -24.3855 7.48854 -8.09881 13.6337 -23.923 14.1169 0.628433 TIMING: 9742000 CPU: 25573.7, 0.0025554/step Wall: 25573.7, 0.0025554/step, 0.183137 hours remaining, 209.929688 MB of memory in use. ENERGY: 9742000 627.7276 1906.5356 1819.9393 109.1385 -213439.8466 18322.5524 0.0000 0.0000 34505.1094 -156148.8438 298.7134 -190653.9532 -156056.5121 297.7954 -35.0374 -1.7644 561487.3034 1.9388 1.9155 PRESSURE: 9743000 -261.828 149.605 17.3485 149.606 85.4628 -61.3564 17.348 -61.3575 -69.5034 GPRESSURE: 9743000 -221.406 162.823 24.0919 111.282 102.732 -55.5826 -0.188325 -69.1 -17.6283 PRESSAVG: 9743000 -56.2805 -10.104 8.49551 -10.104 36.542 12.7701 8.4955 12.7701 5.86736 GPRESSAVG: 9743000 -56.4851 -10.4313 8.616 -10.27 36.4848 12.6591 8.18536 12.7315 5.88648 TIMING: 9743000 CPU: 25576.3, 0.00256111/step Wall: 25576.3, 0.00256111/step, 0.182835 hours remaining, 209.929688 MB of memory in use. ENERGY: 9743000 654.9357 1851.3697 1836.7277 117.5282 -212771.8755 17927.5607 0.0000 0.0000 34395.0864 -155988.6671 297.7609 -190383.7535 -155890.6758 298.0170 -81.9561 -45.4340 561741.5140 -4.6237 -4.7046 PRESSURE: 9744000 -126.278 -186.569 -16.3409 -186.569 40.4083 91.0925 -16.3408 91.0924 -4.62675 GPRESSURE: 9744000 -108.218 -217.891 40.7011 -192.946 77.42 97.0491 -76.7821 166.086 45.5383 PRESSAVG: 9744000 -20.8885 -18.9836 0.74689 -18.9836 8.44901 0.818609 0.746883 0.818583 7.39107 GPRESSAVG: 9744000 -20.8444 -19.0662 0.885888 -18.7904 8.5084 0.46408 0.321857 1.31305 7.25895 TIMING: 9744000 CPU: 25578.8, 0.00255222/step Wall: 25578.8, 0.00255223/step, 0.181492 hours remaining, 209.929688 MB of memory in use. ENERGY: 9744000 602.2016 1873.4777 1837.7783 102.1631 -212735.2622 18166.8946 0.0000 0.0000 34520.9235 -155631.8233 298.8503 -190152.7469 -155550.2457 298.3979 -30.1654 4.9135 563726.5939 -1.6828 -1.6923 LDB: ============= START OF LOAD BALANCING ============== 25582.9 LDB: ============== END OF LOAD BALANCING =============== 25582.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25582.9 LDB: ============= START OF LOAD BALANCING ============== 25583.1 LDB: Largest compute 5829 load 0.021733 is 18.1% of average load 0.119755 LDB: Average compute 0.001357 is 1.1% of average load 0.119755 LDB: TIME 25583.1 LOAD: AVG 0.119755 MAX 0.171775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.629 MB LDB: TIME 25583.1 LOAD: AVG 0.119755 MAX 0.171775 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.629 MB LDB: TIME 25583.1 LOAD: AVG 0.119755 MAX 0.171775 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.629 MB LDB: ============== END OF LOAD BALANCING =============== 25583.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25583.1 PRESSURE: 9745000 262.416 -166.152 84.9939 -166.152 -28.8865 5.99396 84.9933 5.99469 60.1508 GPRESSURE: 9745000 276.6 -135.394 -5.32783 -127.291 -2.31907 111.456 115.599 20.6673 111.792 PRESSAVG: 9745000 -11.692 -10.2313 27.3613 -10.2313 -33.9029 23.3561 27.3613 23.3561 32.282 GPRESSAVG: 9745000 -11.8126 -9.95291 27.1764 -10.5485 -33.9482 23.5201 27.5386 23.0694 32.2446 TIMING: 9745000 CPU: 25581.4, 0.00257257/step Wall: 25581.4, 0.00257257/step, 0.182223 hours remaining, 210.753906 MB of memory in use. ENERGY: 9745000 637.9322 1888.7598 1876.0331 109.8813 -213234.1460 18416.1436 0.0000 0.0000 34748.4329 -155556.9632 300.8199 -190305.3961 -155470.3195 299.4376 97.8935 128.6910 562256.3417 -4.4376 -4.5054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9745000 WRITING COORDINATES TO RESTART FILE AT STEP 9745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9746000 35.0799 74.5192 26.4011 74.5187 -262.87 -25.5988 26.4013 -25.5995 -99.0346 GPRESSURE: 9746000 77.5712 102.656 39.3723 45.5976 -243.221 -1.80182 78.9552 -72.0402 -57.3918 PRESSAVG: 9746000 -12.6497 19.5742 -5.74258 19.5743 7.24355 4.98688 -5.74258 4.98688 12.0523 GPRESSAVG: 9746000 -12.4146 19.8209 -5.68333 19.6257 7.15093 5.18164 -5.45582 4.78483 12.2614 TIMING: 9746000 CPU: 25584, 0.00261836/step Wall: 25584, 0.00261836/step, 0.18474 hours remaining, 210.753906 MB of memory in use. ENERGY: 9746000 672.6105 1873.1101 1826.8057 103.1841 -212694.6468 18206.2982 0.0000 0.0000 34568.4902 -155444.1479 299.2621 -190012.6382 -155349.8499 300.0818 -108.9415 -74.3474 563711.9095 2.2154 2.3326 PRESSURE: 9747000 141.322 112.191 -33.6244 112.191 -94.6643 108.678 -33.6238 108.677 72.8068 GPRESSURE: 9747000 131.21 95.7166 -38.8915 5.60739 -32.2172 167.077 -3.59815 70.9081 109.014 PRESSAVG: 9747000 -13.9848 -32.7865 12.142 -32.7865 -1.1876 18.9784 12.142 18.9784 12.4697 GPRESSAVG: 9747000 -14.1422 -32.8712 12.5003 -33.0899 -1.05489 19.0955 11.7975 19.1341 12.5007 TIMING: 9747000 CPU: 25586.6, 0.00255805/step Wall: 25586.6, 0.00255805/step, 0.179774 hours remaining, 210.753906 MB of memory in use. ENERGY: 9747000 612.8168 1965.6314 1834.3496 115.7566 -213063.1761 18272.2468 0.0000 0.0000 34740.0381 -155522.3370 300.7472 -190262.3751 -155426.8338 299.8957 39.8215 69.3357 561317.7659 -0.9009 -0.8988 PRESSURE: 9748000 -141.049 112.522 -139.661 112.523 -72.3033 117.231 -139.661 117.231 83.0173 GPRESSURE: 9748000 -114.847 123.718 -132.719 130.781 16.2086 85.6918 -144.843 151.996 60.8074 PRESSAVG: 9748000 -13.8415 46.7524 8.99915 46.7524 6.05857 42.1548 8.99915 42.1547 6.25789 GPRESSAVG: 9748000 -13.5041 46.8106 8.85342 47.0279 6.20846 41.9744 8.97383 42.2139 6.09855 TIMING: 9748000 CPU: 25589.1, 0.00255767/step Wall: 25589.1, 0.00255767/step, 0.179037 hours remaining, 210.753906 MB of memory in use. ENERGY: 9748000 631.6638 1897.3371 1830.6789 104.9411 -213123.5848 18273.0435 0.0000 0.0000 34573.3077 -155812.6126 299.3038 -190385.9203 -155716.9380 299.7410 -43.4449 -12.6104 562670.6726 -0.5084 -0.3990 LDB: ============= START OF LOAD BALANCING ============== 25593.2 LDB: ============== END OF LOAD BALANCING =============== 25593.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25593.2 LDB: ============= START OF LOAD BALANCING ============== 25593.4 LDB: Largest compute 5829 load 0.021204 is 17.7% of average load 0.119843 LDB: Average compute 0.001359 is 1.1% of average load 0.119843 LDB: TIME 25593.4 LOAD: AVG 0.119843 MAX 0.170173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.496 MB LDB: TIME 25593.4 LOAD: AVG 0.119843 MAX 0.170173 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: TIME 25593.4 LOAD: AVG 0.119843 MAX 0.170173 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: ============== END OF LOAD BALANCING =============== 25593.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25593.4 PRESSURE: 9749000 -143.267 55.3017 186.863 55.3007 -161.158 66.7843 186.862 66.7851 -212.333 GPRESSURE: 9749000 -112.072 66.895 197.11 65.8381 -147.713 117.495 189.246 9.95143 -160.449 PRESSAVG: 9749000 27.2375 9.48679 19.1484 9.48678 9.08472 20.5672 19.1484 20.5673 -20.6781 GPRESSAVG: 9749000 27.5856 9.26841 19.2102 9.6429 9.01592 20.5822 19.6643 20.5366 -20.7849 TIMING: 9749000 CPU: 25591.7, 0.00257618/step Wall: 25591.7, 0.00257618/step, 0.179617 hours remaining, 209.984375 MB of memory in use. ENERGY: 9749000 673.2813 1938.7969 1864.8792 113.2074 -212826.5555 18107.6260 0.0000 0.0000 34305.6827 -155823.0821 296.9869 -190128.7649 -155736.2794 299.2999 -172.2530 -140.0781 563670.5576 5.2147 5.2722 PRESSURE: 9750000 -153.457 -39.8864 -14.7559 -39.8867 -127.368 -18.4803 -14.7555 -18.479 -116.655 GPRESSURE: 9750000 -150.95 -32.4876 62.6726 2.62744 -110.268 8.3273 -89.974 40.6914 -38.4347 PRESSAVG: 9750000 24.1377 9.87892 -10.2259 9.87896 13.1231 23.8674 -10.2259 23.8674 -47.5531 GPRESSAVG: 9750000 23.872 9.89303 -9.95492 10.3564 13.2065 24.5101 -10.5117 23.4434 -47.3561 TIMING: 9750000 CPU: 25594.3, 0.00256033/step Wall: 25594.3, 0.00256033/step, 0.1778 hours remaining, 209.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9750000 601.2610 1964.7860 1872.5950 111.5735 -213279.0135 17929.8392 0.0000 0.0000 34688.5003 -156110.4586 300.3010 -190798.9589 -156016.2903 298.0506 -132.4934 -99.8844 561747.9969 -3.4307 -3.4258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9750000 WRITING COORDINATES TO RESTART FILE AT STEP 9750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9751000 -372.167 23.3093 -62.8238 23.3089 -85.3324 98.6811 -62.8241 98.6821 7.96964 GPRESSURE: 9751000 -327.793 40.5882 -74.2154 54.8221 -23.8026 168.648 -23.0027 40.3586 2.89505 PRESSAVG: 9751000 -3.23698 -16.3394 8.64022 -16.3394 9.7033 -1.49901 8.64023 -1.49907 -11.5047 GPRESSAVG: 9751000 -3.00209 -16.3955 9.0069 -16.6047 9.6583 -1.38668 8.44452 -1.44173 -11.6815 TIMING: 9751000 CPU: 25596.9, 0.00260494/step Wall: 25596.9, 0.00260494/step, 0.180175 hours remaining, 209.984375 MB of memory in use. ENERGY: 9751000 621.9543 1897.6320 1841.2513 104.2825 -213044.9808 18144.1786 0.0000 0.0000 34422.3188 -156013.3633 297.9967 -190435.6821 -155924.8954 298.2705 -149.8433 -116.2337 562731.5782 -1.6794 -1.6751 PRESSURE: 9752000 -183.409 -20.0377 166.928 -20.0372 101.194 -19.6617 166.928 -19.6601 90.4441 GPRESSURE: 9752000 -187.905 66.1957 177.608 -25.9991 120.171 -110.885 87.9107 44.3686 173.429 PRESSAVG: 9752000 -9.53173 33.0098 26.6496 33.0099 43.087 -22.0643 26.6496 -22.0643 -29.8573 GPRESSAVG: 9752000 -9.5225 32.8836 26.0791 32.9892 43.3548 -22.4224 26.8686 -21.6718 -30.0686 TIMING: 9752000 CPU: 25599.4, 0.00255834/step Wall: 25599.4, 0.00255834/step, 0.176241 hours remaining, 209.984375 MB of memory in use. ENERGY: 9752000 628.7907 1869.0375 1830.0996 123.0314 -213083.6478 18281.9285 0.0000 0.0000 34554.9321 -155795.8280 299.1447 -190350.7601 -155700.1136 298.6097 2.7428 35.2317 562323.0633 1.2326 1.2546 LDB: ============= START OF LOAD BALANCING ============== 25603.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25603.5 LDB: =============== DONE WITH MIGRATION ================ 25603.5 LDB: ============= START OF LOAD BALANCING ============== 25603.7 LDB: Largest compute 5785 load 0.020644 is 17.2% of average load 0.119802 LDB: Average compute 0.001350 is 1.1% of average load 0.119802 LDB: TIME 25603.7 LOAD: AVG 0.119802 MAX 0.166979 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.52 MB LDB: TIME 25603.7 LOAD: AVG 0.119802 MAX 0.166979 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: TIME 25603.7 LOAD: AVG 0.119802 MAX 0.166979 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: ============== END OF LOAD BALANCING =============== 25603.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25603.7 PRESSURE: 9753000 -151.193 -128.64 -63.2598 -128.64 138.83 174.288 -63.2605 174.289 182.204 GPRESSURE: 9753000 -107.708 -99.7064 -69.2836 -120.922 175.577 189.322 -73.6891 194.704 207.571 PRESSAVG: 9753000 3.38128 -10.1587 -0.757258 -10.1588 23.0427 -7.63839 -0.757248 -7.63839 -15.369 GPRESSAVG: 9753000 3.41827 -9.90927 -0.616896 -10.0106 22.7 -7.61953 -0.384888 -8.13829 -15.3081 TIMING: 9753000 CPU: 25602, 0.00257557/step Wall: 25602, 0.00257557/step, 0.176713 hours remaining, 210.753906 MB of memory in use. ENERGY: 9753000 642.1652 1915.3117 1856.1924 114.8868 -212838.4281 18213.5982 0.0000 0.0000 34615.5884 -155480.6854 299.6698 -190096.2738 -155388.8709 299.5025 56.6133 91.8133 561926.0318 3.6850 3.6034 PRESSURE: 9754000 -121.714 -141.272 -222.207 -141.273 -25.5525 73.1128 -222.207 73.114 0.17479 GPRESSURE: 9754000 -83.238 -183.317 -196.708 -78.776 62.2264 52.3135 -174.766 98.4173 -31.3445 PRESSAVG: 9754000 -27.9163 7.77772 5.08617 7.77773 5.32014 6.843 5.08623 6.84304 11.3757 GPRESSAVG: 9754000 -27.875 7.95056 4.85154 7.53794 5.44753 7.06049 5.25744 6.94409 11.2435 TIMING: 9754000 CPU: 25604.6, 0.00256108/step Wall: 25604.6, 0.00256108/step, 0.175007 hours remaining, 210.957031 MB of memory in use. ENERGY: 9754000 619.9360 1928.3901 1815.5927 90.8713 -212497.4621 18223.0063 0.0000 0.0000 34652.5744 -155167.0912 299.9900 -189819.6656 -155077.0539 299.7447 -49.0304 -17.4520 563033.2681 -3.7401 -3.7280 PRESSURE: 9755000 -158.417 55.0949 -13.2247 55.0958 -450.29 5.69429 -13.2257 5.6924 -39.5124 GPRESSURE: 9755000 -86.9799 15.0865 31.6008 175.424 -439.926 3.52147 10.2679 -87.5305 -15.2765 PRESSAVG: 9755000 38.1561 -7.30247 -12.3268 -7.30246 -25.2583 16.2464 -12.3268 16.2464 -6.75222 GPRESSAVG: 9755000 38.3233 -7.55776 -12.5099 -6.88412 -25.2943 16.116 -12.9147 16.1284 -6.94412 TIMING: 9755000 CPU: 25607.1, 0.00255065/step Wall: 25607.1, 0.00255065/step, 0.173586 hours remaining, 210.957031 MB of memory in use. ENERGY: 9755000 681.3323 1842.7508 1842.5332 123.2122 -212006.6988 17759.1444 0.0000 0.0000 34478.8076 -155278.9183 298.4857 -189757.7259 -155178.9754 301.1461 -216.0728 -180.7276 562842.1121 2.0485 2.0283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9755000 WRITING COORDINATES TO RESTART FILE AT STEP 9755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9756000 113.886 -17.89 -44.646 -17.889 -85.931 -146.293 -44.6465 -146.292 -20.6867 GPRESSURE: 9756000 185.038 -50.4505 28.7916 54.2831 -73.6928 -163.4 -71.8773 -63.2432 0.484799 PRESSAVG: 9756000 -6.02214 -2.9184 1.25866 -2.9184 21.6803 -9.23658 1.25867 -9.23658 -17.6643 GPRESSAVG: 9756000 -6.12074 -2.46849 1.34634 -2.98737 21.7708 -9.23535 1.39519 -8.99321 -17.6351 TIMING: 9756000 CPU: 25609.7, 0.00257491/step Wall: 25609.7, 0.00257491/step, 0.174522 hours remaining, 210.957031 MB of memory in use. ENERGY: 9756000 629.8656 1904.5691 1818.2558 108.6423 -212830.1471 18278.6323 0.0000 0.0000 34493.1400 -155597.0421 298.6098 -190090.1821 -155499.3098 300.2231 2.4227 37.2767 563325.6911 -0.6687 -0.6617 LDB: ============= START OF LOAD BALANCING ============== 25613.7 LDB: ============== END OF LOAD BALANCING =============== 25613.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25613.7 LDB: ============= START OF LOAD BALANCING ============== 25614 LDB: Largest compute 5785 load 0.020466 is 17.1% of average load 0.119864 LDB: Average compute 0.001361 is 1.1% of average load 0.119864 LDB: TIME 25614 LOAD: AVG 0.119864 MAX 0.166423 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.473 MB LDB: TIME 25614 LOAD: AVG 0.119864 MAX 0.166423 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: TIME 25614 LOAD: AVG 0.119864 MAX 0.166423 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: ============== END OF LOAD BALANCING =============== 25614 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25614 PRESSURE: 9757000 38.0318 -227.19 -46.8942 -227.19 -160.271 -91.0638 -46.894 -91.0635 24.0395 GPRESSURE: 9757000 4.28083 -230.233 -45.6749 -172.257 -116.073 -87.6882 -13.0872 -87.8971 98.2319 PRESSAVG: 9757000 -2.76452 -13.5208 2.07637 -13.5208 9.16255 -3.02821 2.07639 -3.02822 -3.43648 GPRESSAVG: 9757000 -2.8609 -13.8577 1.88394 -13.4055 9.00557 -2.46322 2.44131 -3.48264 -3.34859 TIMING: 9757000 CPU: 25612.3, 0.00256749/step Wall: 25612.3, 0.00256749/step, 0.173306 hours remaining, 210.101562 MB of memory in use. ENERGY: 9757000 613.7914 1873.5908 1871.4004 107.3973 -213187.1867 18339.2260 0.0000 0.0000 34860.5893 -155521.1915 301.7908 -190381.7808 -155424.0746 299.2867 -32.7333 -4.5200 562949.7061 0.9872 0.9320 PRESSURE: 9758000 99.09 39.335 -110.145 39.3342 -98.3147 97.3988 -110.144 97.3992 -171.981 GPRESSURE: 9758000 140.021 49.0754 -185.222 20.294 -92.1265 85.8199 -65.1357 106.404 -108.738 PRESSAVG: 9758000 34.0926 6.46773 19.7576 6.46777 -5.01055 9.70325 19.7576 9.70322 -21.4801 GPRESSAVG: 9758000 34.0402 6.61719 20.2868 6.49896 -5.17744 9.80169 19.115 9.87287 -21.4212 TIMING: 9758000 CPU: 25614.8, 0.00255603/step Wall: 25614.8, 0.00255603/step, 0.171822 hours remaining, 210.304688 MB of memory in use. ENERGY: 9758000 629.5939 1823.1176 1836.5971 109.1993 -212673.9335 18094.9631 0.0000 0.0000 34571.8146 -155608.6478 299.2909 -190180.4624 -155513.1850 299.5156 -57.0684 -20.2811 563032.3937 2.5340 2.4805 PRESSURE: 9759000 -174.288 -247.437 29.9285 -247.439 -33.668 141.773 29.9272 141.775 -60.6222 GPRESSURE: 9759000 -143.816 -210.524 32.5133 -194.571 13.3978 61.6405 56.9529 191.743 -42.9389 PRESSAVG: 9759000 -13.0326 41.1631 21.3919 41.1631 -5.09469 -5.35303 21.3919 -5.35301 7.9008 GPRESSAVG: 9759000 -12.9268 41.1887 21.3532 40.9633 -4.99508 -5.82115 21.6082 -5.59068 7.74902 TIMING: 9759000 CPU: 25617.4, 0.00255224/step Wall: 25617.4, 0.00255224/step, 0.170858 hours remaining, 210.304688 MB of memory in use. ENERGY: 9759000 664.0392 1899.5824 1853.6474 121.4964 -213200.1966 18212.3675 0.0000 0.0000 34727.5029 -155721.5607 300.6387 -190449.0636 -155628.7537 299.4405 -89.5259 -57.7857 562059.5681 -3.4088 -3.3909 PRESSURE: 9760000 -140.465 47.9278 13.1688 47.9276 -305.684 -111.57 13.1694 -111.571 -110.809 GPRESSURE: 9760000 -95.2529 -7.73994 -72.2219 -3.4964 -313.461 -116.082 96.293 -52.0578 -69.7617 PRESSAVG: 9760000 57.5406 24.436 21.7857 24.436 3.60673 -12.2531 21.7857 -12.2531 -67.0329 GPRESSAVG: 9760000 57.5523 24.0679 21.3328 24.7022 3.73537 -12.4381 22.2062 -12.4157 -67.0233 TIMING: 9760000 CPU: 25619.9, 0.00255659/step Wall: 25619.9, 0.00255659/step, 0.170439 hours remaining, 210.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9760000 646.2934 1842.4822 1848.4075 98.4521 -212992.8210 18002.5680 0.0000 0.0000 34623.8343 -155930.7835 299.7412 -190554.6178 -155835.7343 298.7868 -185.6529 -159.4919 562008.8040 -1.9619 -1.9119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9760000 WRITING COORDINATES TO RESTART FILE AT STEP 9760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25624 LDB: ============== END OF LOAD BALANCING =============== 25624 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25624 LDB: ============= START OF LOAD BALANCING ============== 25624.3 LDB: Largest compute 5785 load 0.020652 is 17.2% of average load 0.119774 LDB: Average compute 0.001366 is 1.1% of average load 0.119774 LDB: TIME 25624.3 LOAD: AVG 0.119774 MAX 0.168294 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.066 MB LDB: TIME 25624.3 LOAD: AVG 0.119774 MAX 0.168294 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 25624.3 LOAD: AVG 0.119774 MAX 0.168294 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 25624.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25624.3 PRESSURE: 9761000 -34.9652 -22.0634 -54.8674 -22.0635 -203.613 193.718 -54.867 193.717 -214.177 GPRESSURE: 9761000 1.80715 -66.054 -104.485 -18.3749 -187.651 199.329 -12.5897 107.618 -167.238 PRESSAVG: 9761000 -22.9984 -19.02 -2.4595 -19.0199 23.7682 -0.596951 -2.45948 -0.596938 8.18719 GPRESSAVG: 9761000 -23.0585 -19.1037 -1.95922 -18.7878 23.6342 -0.458629 -2.90628 -0.475179 8.31834 TIMING: 9761000 CPU: 25622.6, 0.00264565/step Wall: 25622.6, 0.00264565/step, 0.175642 hours remaining, 211.347656 MB of memory in use. ENERGY: 9761000 673.0979 1877.0014 1833.2706 101.6283 -212518.0824 17930.5925 0.0000 0.0000 34416.3526 -155686.1391 297.9450 -190102.4917 -155594.9796 298.9816 -150.9184 -117.6941 563910.3681 2.9857 2.9647 PRESSURE: 9762000 20.1417 -78.6525 109.943 -78.6515 -17.3744 -2.75985 109.943 -2.75853 -316.413 GPRESSURE: 9762000 52.549 -21.2823 47.5979 -128.078 -15.9193 -16.682 86.6984 42.7934 -239.264 PRESSAVG: 9762000 17.2338 10.3858 -3.68669 10.3858 -23.0499 -9.8082 -3.6867 -9.80821 23.9196 GPRESSAVG: 9762000 17.1574 10.8083 -4.41615 10.0566 -22.8017 -9.94976 -3.29608 -9.73689 23.6808 TIMING: 9762000 CPU: 25625.1, 0.00255597/step Wall: 25625.1, 0.00255597/step, 0.168978 hours remaining, 211.347656 MB of memory in use. ENERGY: 9762000 640.6445 1803.8027 1863.1430 103.7788 -212783.1012 18132.0275 0.0000 0.0000 34555.8705 -155683.8342 299.1528 -190239.7047 -155590.5050 299.2026 -104.5485 -67.5447 562811.8962 6.0345 6.0122 PRESSURE: 9763000 381.826 81.7912 -10.9023 81.792 125.102 20.0854 -10.9024 20.0859 -28.845 GPRESSURE: 9763000 414.636 54.5998 -17.7694 64.3325 174.836 -108.714 -42.8596 113.75 -2.90995 PRESSAVG: 9763000 -33.3409 32.8724 8.26278 32.8724 22.4672 7.45772 8.26278 7.45774 -1.37261 GPRESSAVG: 9763000 -33.5791 32.5978 8.75989 33.1643 22.6496 7.31032 7.79668 7.80386 -1.4961 TIMING: 9763000 CPU: 25627.7, 0.00255437/step Wall: 25627.7, 0.00255437/step, 0.168163 hours remaining, 211.347656 MB of memory in use. ENERGY: 9763000 610.6267 1912.9508 1818.2259 108.4462 -213221.7061 18544.8596 0.0000 0.0000 34502.0653 -155724.5316 298.6870 -190226.5969 -155631.0518 298.9578 159.3608 195.5204 562496.4339 -4.0821 -4.1419 PRESSURE: 9764000 -108.039 -41.3168 293.331 -41.3169 -162.494 76.9461 293.331 76.946 -76.0217 GPRESSURE: 9764000 -88.5053 -39.6443 252.238 -39.6046 -138.331 91.2969 281.337 43.8398 -23.6083 PRESSAVG: 9764000 10.6825 6.6066 -2.29761 6.60657 3.35499 7.52156 -2.2976 7.52158 -6.72545 GPRESSAVG: 9764000 10.6918 6.40366 -2.3479 6.45667 3.22309 7.46558 -2.13237 6.92383 -6.8394 TIMING: 9764000 CPU: 25630.2, 0.0025573/step Wall: 25630.2, 0.0025573/step, 0.167645 hours remaining, 211.347656 MB of memory in use. ENERGY: 9764000 659.9727 1887.4259 1847.2280 97.5482 -212919.5389 18077.1864 0.0000 0.0000 34735.8833 -155614.2944 300.7112 -190350.1777 -155521.4362 299.0862 -115.5183 -83.4816 562740.0127 2.4374 2.3585 LDB: ============= START OF LOAD BALANCING ============== 25634.3 LDB: ============== END OF LOAD BALANCING =============== 25634.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25634.3 LDB: ============= START OF LOAD BALANCING ============== 25634.5 LDB: Largest compute 5785 load 0.021613 is 18.0% of average load 0.119792 LDB: Average compute 0.001362 is 1.1% of average load 0.119792 LDB: TIME 25634.5 LOAD: AVG 0.119792 MAX 0.165352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 25634.5 LOAD: AVG 0.119792 MAX 0.165352 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: TIME 25634.5 LOAD: AVG 0.119792 MAX 0.165352 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: ============== END OF LOAD BALANCING =============== 25634.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25634.5 PRESSURE: 9765000 -45.5126 22.7194 -80.4863 22.7186 -8.41528 -47.352 -80.4871 -47.3519 -151.973 GPRESSURE: 9765000 16.8782 -45.6869 -105.772 -7.09388 5.12932 -96.7088 -133.637 -195.277 -119.657 PRESSAVG: 9765000 2.58731 16.3644 27.6 16.3645 -14.4807 -0.206929 27.6 -0.206968 1.6812 GPRESSAVG: 9765000 2.92182 16.656 27.9586 16.089 -14.866 -0.0695272 27.1794 -0.211815 2.17162 TIMING: 9765000 CPU: 25632.8, 0.00256694/step Wall: 25632.8, 0.00256694/step, 0.167564 hours remaining, 211.355469 MB of memory in use. ENERGY: 9765000 602.0736 1854.1814 1815.9966 99.5756 -212756.9749 18054.9267 0.0000 0.0000 34636.8448 -155693.3762 299.8538 -190330.2210 -155601.9310 298.6424 -68.6338 -32.5497 561345.4618 -3.4040 -3.2575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9765000 WRITING COORDINATES TO RESTART FILE AT STEP 9765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9766000 -19.2242 65.1329 -90.446 65.1337 156.191 -172.957 -90.4471 -172.957 -169.402 GPRESSURE: 9766000 -9.58707 123.542 -91.4743 51.5748 208.1 -263.37 -19.7304 -92.5224 -130.92 PRESSAVG: 9766000 7.74184 34.9556 -26.7211 34.9556 -8.15019 -19.4984 -26.7211 -19.4985 10.0727 GPRESSAVG: 9766000 7.47096 35.0849 -27.1342 35.1508 -8.06558 -19.2927 -26.5635 -19.5689 10.2455 TIMING: 9766000 CPU: 25635.4, 0.00261586/step Wall: 25635.4, 0.00261586/step, 0.170031 hours remaining, 211.355469 MB of memory in use. ENERGY: 9766000 679.2691 1928.1762 1836.7854 95.6302 -212787.5641 18307.5259 0.0000 0.0000 34374.3495 -155565.8277 297.5814 -189940.1772 -155475.3003 299.2586 -10.8119 22.5310 563960.7784 3.2215 3.2169 PRESSURE: 9767000 -143.961 -52.0857 182.374 -52.0854 -116.596 -98.0898 182.374 -98.0907 -110.976 GPRESSURE: 9767000 -116.674 -106.46 197.157 0.284121 -69.8024 -58.598 86.6118 -71.8795 -96.0126 PRESSAVG: 9767000 -12.6685 18.1655 6.61746 18.1655 -3.21009 21.1296 6.61741 21.1296 16.7179 GPRESSAVG: 9767000 -12.5004 18.2352 6.87966 17.9626 -3.13907 20.7331 6.37082 21.0746 16.5716 TIMING: 9767000 CPU: 25638, 0.00256293/step Wall: 25638, 0.00256293/step, 0.165879 hours remaining, 211.355469 MB of memory in use. ENERGY: 9767000 620.2628 1866.6027 1814.5181 104.6231 -212321.0690 17828.8444 0.0000 0.0000 34455.8014 -155630.4166 298.2865 -190086.2180 -155530.8711 299.8788 -123.8443 -94.1629 563172.1127 0.2798 0.3107 PRESSURE: 9768000 -206.987 -50.248 48.4896 -50.2473 46.5252 -158.427 48.4912 -158.428 -53.5993 GPRESSURE: 9768000 -131.474 -41.0684 -51.8791 -65.1551 45.1497 -108.112 62.5955 -119.424 -37.8948 PRESSAVG: 9768000 -22.3597 -20.5539 -6.16506 -20.5539 15.0486 -12.5854 -6.16509 -12.5855 -7.89163 GPRESSAVG: 9768000 -22.1862 -21.1301 -6.20648 -20.4072 15.2015 -12.5984 -6.20021 -12.1981 -7.96435 TIMING: 9768000 CPU: 25640.6, 0.00255892/step Wall: 25640.6, 0.00255892/step, 0.164908 hours remaining, 211.433594 MB of memory in use. ENERGY: 9768000 652.5584 1861.9365 1836.0537 113.2692 -212700.3077 18035.2970 0.0000 0.0000 34636.7718 -155564.4209 299.8532 -190201.1928 -155474.6555 299.9635 -71.3536 -41.4064 561492.7602 -5.0676 -4.9830 LDB: ============= START OF LOAD BALANCING ============== 25644.6 LDB: ============== END OF LOAD BALANCING =============== 25644.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25644.6 LDB: ============= START OF LOAD BALANCING ============== 25644.8 LDB: Largest compute 5785 load 0.020140 is 16.8% of average load 0.119873 LDB: Average compute 0.001360 is 1.1% of average load 0.119873 LDB: TIME 25644.8 LOAD: AVG 0.119873 MAX 0.169297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 25644.8 LOAD: AVG 0.119873 MAX 0.169297 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 25644.8 LOAD: AVG 0.119873 MAX 0.169297 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25644.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25644.8 PRESSURE: 9769000 20.1111 -46.2043 125.135 -46.2039 -182.357 53.0416 125.135 53.0422 30.1109 GPRESSURE: 9769000 12.68 -16.3781 182.378 -11.6052 -150.439 -26.2985 36.659 67.9235 120.48 PRESSAVG: 9769000 -26.8189 -9.70857 11.0396 -9.70858 9.49507 10.9551 11.0396 10.9551 29.5425 GPRESSAVG: 9769000 -26.825 -8.66754 10.9269 -10.0489 9.4549 10.672 11.4077 10.7808 29.5718 TIMING: 9769000 CPU: 25643.1, 0.00256802/step Wall: 25643.1, 0.00256802/step, 0.164782 hours remaining, 210.843750 MB of memory in use. ENERGY: 9769000 656.7121 1894.7770 1848.4005 113.8950 -212810.9967 18133.3084 0.0000 0.0000 34692.3147 -155471.5891 300.3340 -190163.9038 -155374.6453 300.0224 -44.0450 -5.7598 561752.7846 4.0729 4.0673 PRESSURE: 9770000 -186.981 34.8696 -83.717 34.8675 64.4527 70.6889 -83.7164 70.6893 -69.8036 GPRESSURE: 9770000 -148.253 87.7735 -49.8405 18.4516 44.5825 89.9154 -114.838 8.91811 4.63201 PRESSAVG: 9770000 -12.2493 -10.8781 0.872436 -10.8781 1.33247 -15.5955 0.872435 -15.5956 8.6522 GPRESSAVG: 9770000 -12.2859 -11.0683 1.17005 -10.62 1.35798 -14.6805 0.45976 -16.5656 8.4647 TIMING: 9770000 CPU: 25645.7, 0.00255171/step Wall: 25645.7, 0.00255171/step, 0.163026 hours remaining, 210.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9770000 643.6136 1941.3003 1808.3726 107.7491 -212799.5501 18053.1698 0.0000 0.0000 34666.3171 -155579.0277 300.1090 -190245.3448 -155481.8857 299.7064 -64.1105 -33.0127 562970.6678 -0.7549 -0.8211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9770000 WRITING VELOCITIES TO RESTART FILE AT STEP 9770000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9770000 WRITING COORDINATES TO RESTART FILE AT STEP 9770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9771000 59.4894 63.9678 18.1652 63.968 -201.044 -8.4436 18.1653 -8.44277 -144.63 GPRESSURE: 9771000 72.4367 6.45156 3.34027 25.9195 -125.755 -19.5899 51.0029 58.7829 -130.881 PRESSAVG: 9771000 16.0493 3.7021 20.1585 3.7021 -30.7421 13.9702 20.1585 13.9703 12.0632 GPRESSAVG: 9771000 16.0375 3.27386 19.7713 4.01684 -30.7307 13.1904 20.3147 15.1082 11.8728 TIMING: 9771000 CPU: 25648.2, 0.00256717/step Wall: 25648.2, 0.00256717/step, 0.1633 hours remaining, 210.843750 MB of memory in use. ENERGY: 9771000 609.3577 1940.1038 1830.9975 104.5038 -212624.8638 17828.4790 0.0000 0.0000 34582.5161 -155728.9058 299.3835 -190311.4220 -155631.5779 299.3074 -95.3949 -61.3997 562648.4325 -0.8765 -0.9401 PRESSURE: 9772000 16.7132 104.198 -53.1464 104.199 -213.312 129.378 -53.1462 129.377 -152.689 GPRESSURE: 9772000 61.671 74.8049 -46.8129 132.128 -169.704 -11.9427 -63.4457 75.8935 -136.15 PRESSAVG: 9772000 34.2038 -29.2181 -0.046162 -29.218 -21.1801 36.8903 -0.0461433 36.8903 -16.3922 GPRESSAVG: 9772000 34.1535 -28.9396 0.123495 -29.738 -21.2488 37.3831 0.223545 36.1271 -16.0376 TIMING: 9772000 CPU: 25650.8, 0.00255759/step Wall: 25650.8, 0.00255759/step, 0.161981 hours remaining, 210.843750 MB of memory in use. ENERGY: 9772000 625.9959 1912.4166 1812.5868 108.7701 -212460.1505 17896.2333 0.0000 0.0000 34627.2580 -155476.8898 299.7708 -190104.1478 -155375.3918 299.6822 -116.4294 -81.3943 562331.9138 -1.1228 -1.0443 LDB: ============= START OF LOAD BALANCING ============== 25654.8 LDB: ============== END OF LOAD BALANCING =============== 25654.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25654.8 LDB: ============= START OF LOAD BALANCING ============== 25655.1 LDB: Largest compute 5829 load 0.020621 is 17.2% of average load 0.119757 LDB: Average compute 0.001370 is 1.1% of average load 0.119757 LDB: TIME 25655.1 LOAD: AVG 0.119757 MAX 0.169412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 25655.1 LOAD: AVG 0.119757 MAX 0.169412 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: TIME 25655.1 LOAD: AVG 0.119757 MAX 0.169412 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: ============== END OF LOAD BALANCING =============== 25655.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25655.1 PRESSURE: 9773000 168.192 65.1406 -2.05654 65.1412 -12.5964 -120.918 -2.05591 -120.917 -258.388 GPRESSURE: 9773000 161.311 91.4842 77.5022 59.3452 41.8069 -100.387 41.8907 -131.427 -198.242 PRESSAVG: 9773000 42.3503 -26.9914 -26.3623 -26.9914 -8.58972 -10.339 -26.3623 -10.3389 -41.4375 GPRESSAVG: 9773000 42.6147 -26.5547 -26.6858 -26.8465 -8.66787 -10.6934 -26.4984 -9.90275 -41.5355 TIMING: 9773000 CPU: 25653.4, 0.00256601/step Wall: 25653.4, 0.00256601/step, 0.161801 hours remaining, 210.621094 MB of memory in use. ENERGY: 9773000 612.9599 1892.4899 1842.4477 95.4376 -212564.5380 18096.7963 0.0000 0.0000 34649.8319 -155374.5747 299.9663 -190024.4066 -155272.7128 300.7815 -34.2640 1.6253 562843.6087 -2.5590 -2.5296 PRESSURE: 9774000 212.881 89.0117 144.948 89.0123 -41.1726 -107.221 144.948 -107.218 -56.1755 GPRESSURE: 9774000 224.542 103.033 115.757 88.295 6.00852 -59.317 79.964 -112.284 -13.5268 PRESSAVG: 9774000 13.784 14.4625 -2.41926 14.4625 -9.78476 -2.40993 -2.41922 -2.40994 -3.43708 GPRESSAVG: 9774000 13.8346 14.167 -2.03508 14.4828 -9.5223 -1.67188 -2.36769 -2.62911 -3.56687 TIMING: 9774000 CPU: 25655.9, 0.00255875/step Wall: 25655.9, 0.00255875/step, 0.160633 hours remaining, 210.894531 MB of memory in use. ENERGY: 9774000 688.7626 1899.3453 1815.1408 114.6324 -212928.3788 18300.4284 0.0000 0.0000 34635.9751 -155474.0943 299.8463 -190110.0694 -155379.1516 300.0252 38.5108 72.3411 563099.6970 0.1874 0.2485 PRESSURE: 9775000 67.1978 113.581 116.946 113.582 89.0167 -70.5978 116.946 -70.596 -51.0464 GPRESSURE: 9775000 99.7424 129.882 136.664 25.9194 133.695 -30.8016 80.9789 -72.76 -15.8428 PRESSAVG: 9775000 0.0975633 -10.632 18.582 -10.632 -2.21469 -1.0985 18.582 -1.09854 -1.33462 GPRESSAVG: 9775000 0.14633 -10.8651 18.4978 -10.7082 -1.87754 -1.42019 18.3377 -0.973933 -1.53183 TIMING: 9775000 CPU: 25658.5, 0.00255835/step Wall: 25658.5, 0.00255835/step, 0.159897 hours remaining, 210.894531 MB of memory in use. ENERGY: 9775000 592.7814 1841.5690 1855.8660 105.7684 -212538.9054 18145.8604 0.0000 0.0000 34519.2924 -155477.7679 298.8362 -189997.0603 -155372.9696 299.8553 35.0560 72.5316 562529.4933 -1.1506 -1.0877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9775000 WRITING COORDINATES TO RESTART FILE AT STEP 9775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9776000 -121.4 45.5222 111.478 45.5228 -49.8028 -160.955 111.477 -160.956 -64.5088 GPRESSURE: 9776000 -87.0069 112.474 167.298 1.0897 -79.8615 -186.96 88.2544 -163.663 40.4268 PRESSAVG: 9776000 -5.04387 13.4535 0.264826 13.4534 -4.427 -22.7758 0.264818 -22.7758 10.609 GPRESSAVG: 9776000 -4.85079 13.8107 0.495017 13.3717 -4.89988 -23.3097 0.660339 -22.811 11.0909 TIMING: 9776000 CPU: 25661.1, 0.00264952/step Wall: 25661.1, 0.00264952/step, 0.164859 hours remaining, 210.949219 MB of memory in use. ENERGY: 9776000 620.8548 1842.3465 1807.2786 110.8489 -212870.1060 18150.8362 0.0000 0.0000 34472.2242 -155865.7167 298.4287 -190337.9409 -155771.8538 299.8205 -78.5705 -42.1472 563748.4963 0.3794 0.4467 LDB: ============= START OF LOAD BALANCING ============== 25665.1 LDB: ============== END OF LOAD BALANCING =============== 25665.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25665.1 LDB: ============= START OF LOAD BALANCING ============== 25665.4 LDB: Largest compute 5830 load 0.020499 is 17.1% of average load 0.119776 LDB: Average compute 0.001361 is 1.1% of average load 0.119776 LDB: TIME 25665.4 LOAD: AVG 0.119776 MAX 0.170421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 25665.4 LOAD: AVG 0.119776 MAX 0.170421 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 25665.4 LOAD: AVG 0.119776 MAX 0.170421 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25665.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25665.4 PRESSURE: 9777000 -119.985 73.0352 66.9337 73.036 -134.075 -51.0018 66.9335 -51.0023 58.0067 GPRESSURE: 9777000 -127.819 47.3599 82.7066 88.7505 -97.9308 -130.491 153.13 35.175 133.51 PRESSAVG: 9777000 -3.70027 -39.8624 30.2353 -39.8624 -10.2802 -15.0555 30.2354 -15.0555 -6.43142 GPRESSAVG: 9777000 -3.81146 -40.0405 30.1573 -39.9014 -10.0277 -15.0114 30.0111 -14.6368 -6.48358 TIMING: 9777000 CPU: 25663.7, 0.00256695/step Wall: 25663.7, 0.00256695/step, 0.159008 hours remaining, 210.585938 MB of memory in use. ENERGY: 9777000 640.7956 1874.4106 1809.4148 101.2657 -213012.2655 18249.0467 0.0000 0.0000 34311.0362 -156026.2959 297.0333 -190337.3321 -155934.2354 299.1156 -65.3508 -30.7467 562880.5174 -6.8039 -6.7743 PRESSURE: 9778000 -29.2283 67.9446 35.9647 67.9443 5.79735 -110.865 35.964 -110.864 85.1487 GPRESSURE: 9778000 49.8395 141.198 43.5134 79.0067 38.996 -107.83 55.916 -12.6805 65.059 PRESSAVG: 9778000 -14.8221 -30.3835 9.68122 -30.3835 17.5244 -38.515 9.68123 -38.515 -4.76202 GPRESSAVG: 9778000 -14.8314 -30.1171 9.82528 -30.2931 17.5062 -38.3735 9.8784 -39.0861 -4.75196 TIMING: 9778000 CPU: 25666.3, 0.00255323/step Wall: 25666.3, 0.00255323/step, 0.157449 hours remaining, 210.585938 MB of memory in use. ENERGY: 9778000 627.9055 1895.9083 1826.1182 101.5589 -212958.4052 18231.9275 0.0000 0.0000 34503.4852 -155771.5016 298.6993 -190274.9868 -155672.7739 298.2707 20.5726 51.2982 562628.7388 -0.6866 -0.6924 PRESSURE: 9779000 55.6959 79.7098 113.444 79.7092 73.9033 -39.2267 113.444 -39.2263 -73.4119 GPRESSURE: 9779000 86.2983 115.492 133.474 51.2454 108.589 -82.014 130.17 22.6031 -38.9453 PRESSAVG: 9779000 -24.9141 19.6069 -4.06611 19.6069 10.2576 -7.94465 -4.06612 -7.94465 9.08731 GPRESSAVG: 9779000 -24.9927 19.1639 -4.26192 19.8799 10.3934 -8.12083 -3.96002 -7.69028 9.00373 TIMING: 9779000 CPU: 25668.8, 0.00255488/step Wall: 25668.8, 0.00255488/step, 0.156841 hours remaining, 210.585938 MB of memory in use. ENERGY: 9779000 668.2182 1837.3207 1820.4232 117.6973 -213193.1130 18422.7745 0.0000 0.0000 34664.2700 -155662.4091 300.0912 -190326.6791 -155563.6288 298.9653 18.7291 51.9806 563071.3917 -1.8564 -1.8652 PRESSURE: 9780000 85.3056 -90.8856 28.1049 -90.885 79.1426 -334.342 28.1059 -334.342 27.6994 GPRESSURE: 9780000 76.3255 -78.5574 120.875 -26.9428 124.029 -363.07 -54.0777 -223.71 86.3145 PRESSAVG: 9780000 5.77293 -13.5215 29.678 -13.5216 -2.21523 -17.5476 29.678 -17.5475 13.0795 GPRESSAVG: 9780000 5.71964 -12.9775 29.8282 -14.5412 -2.18342 -18.0321 29.3998 -17.3407 13.1534 TIMING: 9780000 CPU: 25671.4, 0.00255117/step Wall: 25671.4, 0.00255117/step, 0.155905 hours remaining, 210.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9780000 611.3311 1893.3627 1829.9080 107.2741 -213351.5429 18480.1521 0.0000 0.0000 34461.0010 -155968.5139 298.3315 -190429.5149 -155885.3077 298.9513 64.0492 95.5565 562431.9443 5.5457 5.5632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9780000 WRITING COORDINATES TO RESTART FILE AT STEP 9780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25675.4 LDB: ============== END OF LOAD BALANCING =============== 25675.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25675.4 LDB: ============= START OF LOAD BALANCING ============== 25675.7 LDB: Largest compute 5830 load 0.020489 is 17.1% of average load 0.119821 LDB: Average compute 0.001357 is 1.1% of average load 0.119821 LDB: TIME 25675.7 LOAD: AVG 0.119821 MAX 0.167283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 25675.7 LOAD: AVG 0.119821 MAX 0.167283 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: TIME 25675.7 LOAD: AVG 0.119821 MAX 0.167283 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: ============== END OF LOAD BALANCING =============== 25675.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25675.7 PRESSURE: 9781000 -227.58 -60.6788 23.845 -60.6797 -134.669 -27.799 23.8458 -27.7975 -215.668 GPRESSURE: 9781000 -177.875 -31.5717 52.2736 -81.8949 -115.326 93.482 -100.753 -81.6702 -181.252 PRESSAVG: 9781000 -8.97518 0.81698 -18.7526 0.816965 18.5057 -40.7195 -18.7526 -40.7194 -23.958 GPRESSAVG: 9781000 -8.87526 0.773861 -18.5095 1.52585 18.5587 -40.0533 -19.0404 -41.0977 -23.9867 TIMING: 9781000 CPU: 25674, 0.00259659/step Wall: 25674, 0.00259659/step, 0.157959 hours remaining, 209.906250 MB of memory in use. ENERGY: 9781000 635.4357 1886.2833 1846.3653 111.8129 -212821.8798 18098.0702 0.0000 0.0000 34224.0518 -156019.8605 296.2802 -190243.9123 -155936.6837 298.5925 -192.6391 -158.1509 562656.3440 -4.8092 -4.7678 PRESSURE: 9782000 138.612 -181.989 -31.7675 -181.989 264.039 -141.319 -31.7678 -141.317 55.0449 GPRESSURE: 9782000 178.182 -107.783 -77.1173 -122.704 275.589 -203.499 -47.2072 -60.8875 91.8342 PRESSAVG: 9782000 -26.4214 -3.75449 -8.58438 -3.75446 14.0078 -6.45857 -8.58441 -6.45859 19.0217 GPRESSAVG: 9782000 -26.0581 -4.13487 -8.6443 -3.84165 13.703 -6.49042 -8.65243 -6.80166 19.2912 TIMING: 9782000 CPU: 25676.5, 0.00254466/step Wall: 25676.5, 0.00254466/step, 0.154093 hours remaining, 210.109375 MB of memory in use. ENERGY: 9782000 637.5957 1820.0396 1837.2561 114.9880 -212956.8436 18373.2884 0.0000 0.0000 34473.9215 -155699.7543 298.4434 -190173.6758 -155606.3573 298.8016 152.5653 181.8685 561620.2265 2.2027 2.3120 PRESSURE: 9783000 -210.66 -73.3183 -109.697 -73.3182 -197.709 -60.2465 -109.698 -60.2466 -327.243 GPRESSURE: 9783000 -137.834 -29.4736 -209.104 -74.4698 -214.63 -65.9136 -141.377 -94.9672 -296.314 PRESSAVG: 9783000 9.2104 14.6945 6.11814 14.6945 -20.263 -28.8798 6.11812 -28.8798 -3.70267 GPRESSAVG: 9783000 9.34138 14.747 6.43951 14.4868 -20.1616 -28.7584 6.46964 -28.3453 -3.82875 TIMING: 9783000 CPU: 25679.1, 0.00255361/step Wall: 25679.1, 0.00255361/step, 0.153926 hours remaining, 210.109375 MB of memory in use. ENERGY: 9783000 612.8091 1884.3254 1793.2643 100.9470 -212232.9682 17823.2928 0.0000 0.0000 34460.8907 -155557.4388 298.3306 -190018.3296 -155463.7277 299.4629 -245.2042 -216.2596 563580.5474 -4.9184 -4.8830 PRESSURE: 9784000 49.9466 0.723878 -55.5398 0.724792 -237.605 101.369 -55.5401 101.37 57.9945 GPRESSURE: 9784000 55.4264 64.754 -32.9196 -22.4204 -130.35 77.6304 -48.5087 94.0769 47.7991 PRESSAVG: 9784000 -1.09567 9.63742 14.1115 9.63745 -1.81817 -7.72075 14.1115 -7.7208 11.3647 GPRESSAVG: 9784000 -1.247 9.65379 13.9482 9.89673 -1.89681 -7.92722 13.7954 -7.68712 11.3631 TIMING: 9784000 CPU: 25681.6, 0.00255348/step Wall: 25681.6, 0.00255348/step, 0.153209 hours remaining, 210.109375 MB of memory in use. ENERGY: 9784000 601.7082 1844.5816 1852.0301 108.2975 -212648.3011 18067.7325 0.0000 0.0000 34374.8460 -155799.1052 297.5857 -190173.9512 -155707.3801 298.8457 -43.2214 -9.0414 561025.4574 2.8169 2.7398 LDB: ============= START OF LOAD BALANCING ============== 25685.6 LDB: ============== END OF LOAD BALANCING =============== 25685.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25685.6 LDB: ============= START OF LOAD BALANCING ============== 25685.9 LDB: Largest compute 5830 load 0.020654 is 17.2% of average load 0.119827 LDB: Average compute 0.001352 is 1.1% of average load 0.119827 LDB: TIME 25685.9 LOAD: AVG 0.119827 MAX 0.168587 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 25685.9 LOAD: AVG 0.119827 MAX 0.168587 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.938 MB LDB: TIME 25685.9 LOAD: AVG 0.119827 MAX 0.168587 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.938 MB LDB: ============== END OF LOAD BALANCING =============== 25685.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25685.9 PRESSURE: 9785000 -83.1348 38.0077 46.3682 38.0078 38.8757 -65.8957 46.3687 -65.8947 -140.443 GPRESSURE: 9785000 -69.8227 50.2796 105.258 -10.8865 58.1741 -8.74402 28.0138 -46.7825 -68.0722 PRESSAVG: 9785000 -32.579 28.1091 -17.0051 28.109 26.3216 48.8128 -17.0051 48.8128 1.60007 GPRESSAVG: 9785000 -32.4786 27.857 -16.9096 27.8929 26.5311 49.3766 -16.5586 48.7297 1.51708 TIMING: 9785000 CPU: 25684.2, 0.00256225/step Wall: 25684.2, 0.00256225/step, 0.153023 hours remaining, 211.609375 MB of memory in use. ENERGY: 9785000 646.0281 1901.1870 1833.8821 115.4047 -212945.9584 18057.5978 0.0000 0.0000 34644.4802 -155747.3786 299.9199 -190391.8588 -155656.2122 299.0472 -61.5674 -26.5736 561222.9219 -1.5524 -1.4768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9785000 WRITING COORDINATES TO RESTART FILE AT STEP 9785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9786000 75.3105 -9.13743 -73.3155 -9.1368 -50.2381 196.935 -73.3154 196.935 -241.1 GPRESSURE: 9786000 68.7199 9.95447 -154.567 -38.9547 4.80451 190.216 -42.6165 211.202 -191.384 PRESSAVG: 9786000 10.902 -15.5073 -33.3627 -15.5073 34.9786 3.6452 -33.3627 3.64523 -40.5601 GPRESSAVG: 9786000 10.7952 -15.1657 -33.4495 -15.452 34.9288 3.11984 -33.8073 3.82483 -40.4794 TIMING: 9786000 CPU: 25686.7, 0.00258087/step Wall: 25686.7, 0.00258087/step, 0.153418 hours remaining, 211.937500 MB of memory in use. ENERGY: 9786000 675.6211 1925.2827 1828.7949 105.5807 -212744.0408 18062.1812 0.0000 0.0000 34757.2499 -155389.3304 300.8962 -190146.5802 -155295.9135 299.9703 -72.0092 -39.2866 562729.1540 1.7735 1.7482 PRESSURE: 9787000 -233.128 42.5185 -37.2171 42.5193 185.78 -36.0953 -37.2168 -36.0956 -176.732 GPRESSURE: 9787000 -162.902 -38.7579 23.4398 45.5772 216.78 8.68658 -5.63978 -42.2239 -171.513 PRESSAVG: 9787000 -20.2053 -19.6018 7.36184 -19.6018 66.6837 3.8145 7.36186 3.81452 -37.4114 GPRESSAVG: 9787000 -20.1223 -19.8897 6.98729 -19.4588 66.9009 4.20101 7.66286 3.73982 -37.5611 TIMING: 9787000 CPU: 25689.3, 0.00255883/step Wall: 25689.3, 0.00255883/step, 0.151397 hours remaining, 211.937500 MB of memory in use. ENERGY: 9787000 634.4738 1885.5975 1841.4604 103.9379 -212875.5673 18112.5587 0.0000 0.0000 34626.7142 -155670.8247 299.7661 -190297.5389 -155564.6674 299.5709 -74.6934 -39.2114 562850.5196 3.0224 3.0725 PRESSURE: 9788000 -216.276 147.469 -33.6712 147.47 119.355 -14.2545 -33.6706 -14.2541 -115.257 GPRESSURE: 9788000 -154.474 100.817 38.6268 146.444 138.99 -43.2873 -99.1885 12.0804 -86.8505 PRESSAVG: 9788000 -2.03076 -13.9737 -5.96581 -13.9737 7.15887 4.54648 -5.96584 4.54645 -3.58526 GPRESSAVG: 9788000 -1.88558 -14.337 -5.79758 -13.6702 6.99541 4.43805 -6.25019 4.81588 -3.31886 TIMING: 9788000 CPU: 25691.9, 0.00256049/step Wall: 25691.9, 0.00256049/step, 0.150784 hours remaining, 211.937500 MB of memory in use. ENERGY: 9788000 657.5779 1870.7246 1807.7101 98.2404 -213261.6222 18125.6271 0.0000 0.0000 34442.9991 -156258.7431 298.1757 -190701.7422 -156160.7636 298.5659 -70.7260 -34.1118 562061.2586 0.5143 0.5970 LDB: ============= START OF LOAD BALANCING ============== 25695.9 LDB: ============== END OF LOAD BALANCING =============== 25695.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25695.9 LDB: ============= START OF LOAD BALANCING ============== 25696.1 LDB: Largest compute 5830 load 0.022083 is 18.4% of average load 0.119810 LDB: Average compute 0.001351 is 1.1% of average load 0.119810 LDB: TIME 25696.1 LOAD: AVG 0.11981 MAX 0.16756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 25696.1 LOAD: AVG 0.11981 MAX 0.16756 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 25696.1 LOAD: AVG 0.11981 MAX 0.16756 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25696.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25696.2 PRESSURE: 9789000 221.519 -91.5958 114.751 -91.5963 -48.8442 -110.954 114.75 -110.954 409.258 GPRESSURE: 9789000 289.697 -1.2693 102.48 -84.9381 7.79024 -67.5442 56.0695 -169.498 381.483 PRESSAVG: 9789000 -7.88244 -7.83769 19.9289 -7.83767 5.76923 -43.6675 19.9289 -43.6675 -7.13249 GPRESSAVG: 9789000 -7.60204 -7.7054 19.7393 -8.15842 5.91582 -43.5975 20.474 -43.9121 -7.57712 TIMING: 9789000 CPU: 25694.4, 0.00257675/step Wall: 25694.4, 0.00257675/step, 0.151026 hours remaining, 212.382812 MB of memory in use. ENERGY: 9789000 612.6554 1850.7606 1865.6738 113.0237 -213252.5602 18403.4310 0.0000 0.0000 34509.2712 -155897.7445 298.7494 -190407.0157 -155799.7772 298.4766 193.9775 226.3235 561570.6336 -3.0819 -3.0878 PRESSURE: 9790000 -96.2546 88.2063 -101.41 88.206 91.4832 -44.0408 -101.411 -44.0417 61.9621 GPRESSURE: 9790000 -124.254 38.156 -80.5368 101.798 145.127 -104.841 -66.061 0.131539 130.818 PRESSAVG: 9790000 0.00150529 -11.6858 15.2059 -11.6858 -2.89758 4.30153 15.2059 4.3015 4.81373 GPRESSAVG: 9790000 -0.410195 -11.9529 15.4488 -11.6784 -2.80523 4.58292 15.1372 4.06582 5.13251 TIMING: 9790000 CPU: 25697, 0.00255239/step Wall: 25697, 0.00255239/step, 0.14889 hours remaining, 212.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9790000 670.4953 1830.4798 1822.6826 103.6493 -212653.4742 18219.7692 0.0000 0.0000 34519.2569 -155487.1413 298.8359 -190006.3981 -155391.7014 298.7935 19.0636 50.5637 560801.9300 0.6392 0.6390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9790000 WRITING COORDINATES TO RESTART FILE AT STEP 9790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9791000 312.037 -42.6054 -63.9452 -42.6055 56.709 -15.5528 -63.9435 -15.5534 157.416 GPRESSURE: 9791000 384.93 75.2587 -87.4219 -178.204 81.2278 35.9704 -77.772 -11.3995 160.371 PRESSAVG: 9791000 -58.9105 9.14553 -20.1853 9.14556 27.3436 -0.212451 -20.1853 -0.21247 37.6335 GPRESSAVG: 9791000 -58.8235 9.62453 -20.6453 8.76643 27.2993 -0.720624 -20.39 -0.441126 37.5509 TIMING: 9791000 CPU: 25699.6, 0.0026201/step Wall: 25699.6, 0.0026201/step, 0.152111 hours remaining, 212.585938 MB of memory in use. ENERGY: 9791000 668.7058 1907.9899 1857.7154 115.4895 -213585.3673 18576.5375 0.0000 0.0000 34588.9617 -155869.9674 299.4393 -190458.9291 -155775.6147 299.2428 175.3874 208.8431 558930.7621 2.0222 2.0089 PRESSURE: 9792000 293.626 -217.997 -35.111 -217.998 271.681 -0.926565 -35.1115 -0.925626 211.868 GPRESSURE: 9792000 338.438 -154.666 -5.20124 -296.85 293.168 -28.4961 -32.3171 33.7587 236.051 PRESSAVG: 9792000 30.8753 -29.8904 -15.7658 -29.8904 6.42663 6.2428 -15.7658 6.24281 -22.5341 GPRESSAVG: 9792000 31.0901 -30.0127 -15.2112 -30.1699 6.26621 6.4778 -15.8415 6.64466 -22.5497 TIMING: 9792000 CPU: 25702.2, 0.00255417/step Wall: 25702.2, 0.00255417/step, 0.147574 hours remaining, 212.585938 MB of memory in use. ENERGY: 9792000 644.4233 1937.5905 1858.8101 95.0855 -213609.2912 18567.5921 0.0000 0.0000 34731.7383 -155774.0515 300.6753 -190505.7897 -155684.1861 298.8403 259.0579 289.2190 560676.9457 4.9226 4.9355 LDB: ============= START OF LOAD BALANCING ============== 25706.2 LDB: ============== END OF LOAD BALANCING =============== 25706.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25706.2 LDB: ============= START OF LOAD BALANCING ============== 25706.4 LDB: Largest compute 5830 load 0.021058 is 17.6% of average load 0.119736 LDB: Average compute 0.001353 is 1.1% of average load 0.119736 LDB: TIME 25706.5 LOAD: AVG 0.119736 MAX 0.16578 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 25706.5 LOAD: AVG 0.119736 MAX 0.16578 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 25706.5 LOAD: AVG 0.119736 MAX 0.16578 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25706.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25706.5 PRESSURE: 9793000 -580.96 50.3391 17.5996 50.3391 -169.817 -85.7742 17.5999 -85.7733 -297.901 GPRESSURE: 9793000 -559.53 8.69383 -8.63178 28.6024 -149.276 -84.6356 79.0555 -55.9865 -237.06 PRESSAVG: 9793000 -24.0708 12.3401 -3.18171 12.3401 45.9925 -1.71857 -3.18167 -1.71859 -15.6982 GPRESSAVG: 9793000 -24.0411 12.1634 -3.08118 12.6872 45.9592 -1.9644 -3.12429 -1.82835 -15.6263 TIMING: 9793000 CPU: 25704.7, 0.00257158/step Wall: 25704.7, 0.00257158/step, 0.147866 hours remaining, 210.843750 MB of memory in use. ENERGY: 9793000 649.7361 1903.6073 1832.7405 108.5688 -212659.9956 17715.7676 0.0000 0.0000 34497.8310 -155951.7445 298.6504 -190449.5754 -155847.1826 298.5018 -349.5592 -315.2888 561835.1270 2.0745 2.0973 PRESSURE: 9794000 205.295 -63.4373 -236.459 -63.4379 -207.402 37.6402 -236.459 37.64 -10.2179 GPRESSURE: 9794000 221.232 -74.5475 -145.355 -20.8103 -109.741 -32.1114 -216.688 -86.6968 -21.0678 PRESSAVG: 9794000 -3.56574 -25.5754 14.1464 -25.5754 -4.78316 10.4906 14.1464 10.4906 16.726 GPRESSAVG: 9794000 -3.5824 -25.1301 14.1996 -25.6351 -4.62822 11.1741 14.0103 10.2954 16.5004 TIMING: 9794000 CPU: 25707.3, 0.00255442/step Wall: 25707.3, 0.00255442/step, 0.14617 hours remaining, 210.843750 MB of memory in use. ENERGY: 9794000 640.7311 1902.7578 1814.2406 107.8285 -212715.7619 18078.1802 0.0000 0.0000 34461.4758 -155710.5478 298.3356 -190172.0236 -155616.1213 298.5515 -4.1085 30.1413 560628.2669 2.7924 2.7633 PRESSURE: 9795000 17.2426 -81.1347 -12.2716 -81.1354 -325.772 -37.9136 -12.2723 -37.9122 -431.192 GPRESSURE: 9795000 46.465 -127.672 37.6829 -30.5285 -271.657 -31.0378 -77.8198 -20.1667 -412.527 PRESSAVG: 9795000 29.8616 -12.9196 2.79515 -12.9197 -22.0045 12.4612 2.79517 12.4612 -3.60005 GPRESSAVG: 9795000 29.8372 -13.1091 3.08579 -12.9734 -22.0725 11.8966 2.73686 12.9773 -3.54676 TIMING: 9795000 CPU: 25709.9, 0.00255812/step Wall: 25709.9, 0.00255812/step, 0.145671 hours remaining, 210.843750 MB of memory in use. ENERGY: 9795000 605.1295 1875.9001 1847.1280 121.4301 -212409.1496 17827.5905 0.0000 0.0000 34316.7129 -155815.2585 297.0824 -190131.9714 -155722.1448 298.4658 -246.5736 -212.5730 565282.9148 1.4190 1.4060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9795000 WRITING COORDINATES TO RESTART FILE AT STEP 9795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9796000 -62.7006 -18.3553 -13.7295 -18.3548 -82.7811 29.9595 -13.7307 29.9611 0.797978 GPRESSURE: 9796000 -5.01138 -18.8099 53.5101 -88.7522 -71.6494 -40.5252 -95.5947 -7.43741 21.8899 PRESSAVG: 9796000 7.15679 -8.21627 -21.5923 -8.21628 28.3247 -13.5915 -21.5923 -13.5915 -11.8509 GPRESSAVG: 9796000 7.25239 -8.50015 -21.5031 -7.61641 28.319 -13.6153 -21.5542 -13.8545 -11.8268 TIMING: 9796000 CPU: 25712.4, 0.00259331/step Wall: 25712.4, 0.00259331/step, 0.146955 hours remaining, 210.843750 MB of memory in use. ENERGY: 9796000 662.8203 1927.8781 1840.5315 94.8301 -212894.0312 18078.3074 0.0000 0.0000 34715.4505 -155574.2134 300.5343 -190289.6639 -155486.1033 299.1971 -48.2279 -18.2570 562958.6280 7.8769 7.9149 LDB: ============= START OF LOAD BALANCING ============== 25716.5 LDB: ============== END OF LOAD BALANCING =============== 25716.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25716.5 LDB: ============= START OF LOAD BALANCING ============== 25716.7 LDB: Largest compute 5830 load 0.019908 is 16.6% of average load 0.119803 LDB: Average compute 0.001351 is 1.1% of average load 0.119803 LDB: TIME 25716.7 LOAD: AVG 0.119803 MAX 0.166538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.008 MB LDB: TIME 25716.7 LOAD: AVG 0.119803 MAX 0.166538 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: TIME 25716.7 LOAD: AVG 0.119803 MAX 0.166538 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25716.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25716.7 PRESSURE: 9797000 -184.722 -31.7495 165.034 -31.7496 135.363 -19.4745 165.034 -19.4733 -88.8931 GPRESSURE: 9797000 -92.9658 -55.4478 171.322 1.53661 174.975 -71.7151 179.281 -17.3678 -108.213 PRESSAVG: 9797000 -22.5021 -23.9059 6.66355 -23.9059 -19.5534 2.55508 6.66354 2.55509 44.6096 GPRESSAVG: 9797000 -22.4567 -23.6792 6.6964 -23.8746 -19.5029 2.38689 6.81284 2.74359 44.6138 TIMING: 9797000 CPU: 25715, 0.0025653/step Wall: 25715, 0.0025653/step, 0.144654 hours remaining, 211.859375 MB of memory in use. ENERGY: 9797000 639.8276 1890.6865 1827.4050 103.4921 -212393.0852 18131.9986 0.0000 0.0000 34695.3349 -155104.3404 300.3602 -189799.6754 -155005.5946 300.3822 -46.0842 -8.7344 562981.6968 0.8513 0.8847 PRESSURE: 9798000 155.538 7.43449 66.5834 7.43539 -149.267 -122.839 66.584 -122.839 64.0448 GPRESSURE: 9798000 146.388 -15.6503 -4.79412 22.9407 -79.4165 -128.486 135.314 -70.6783 96.2869 PRESSAVG: 9798000 -10.7028 5.29616 4.57734 5.29614 25.9095 -4.09516 4.5773 -4.09522 -26.724 GPRESSAVG: 9798000 -10.9057 5.58325 4.64595 5.34651 26.018 -3.83791 4.81455 -4.14438 -26.6458 TIMING: 9798000 CPU: 25717.6, 0.00255718/step Wall: 25717.6, 0.00255718/step, 0.143486 hours remaining, 212.062500 MB of memory in use. ENERGY: 9798000 686.0433 1810.2982 1816.3757 93.2521 -212596.5824 18230.1653 0.0000 0.0000 34786.8951 -155173.5526 301.1528 -189960.4477 -155082.0636 300.3536 23.4384 54.4196 563547.5162 -3.8391 -3.8445 PRESSURE: 9799000 -176.439 177.616 -74.9921 177.616 -86.799 -121.161 -74.9918 -121.162 -81.7393 GPRESSURE: 9799000 -97.5515 191.501 -40.501 113.169 -74.6916 -128.504 -79.5782 -141.959 -79.2858 PRESSAVG: 9799000 9.51087 2.14761 -20.0269 2.1476 -2.48184 -17.6923 -20.0269 -17.6923 -6.8872 GPRESSAVG: 9799000 9.54623 2.04369 -20.4997 1.76399 -2.25341 -17.9011 -20.2616 -17.4953 -7.05223 TIMING: 9799000 CPU: 25720.1, 0.00256416/step Wall: 25720.1, 0.00256416/step, 0.143166 hours remaining, 212.062500 MB of memory in use. ENERGY: 9799000 621.9190 1895.8580 1837.4774 109.6189 -212328.3293 17991.0433 0.0000 0.0000 34790.7537 -155081.6591 301.1862 -189872.4128 -154975.1577 300.8717 -114.9925 -83.8430 562941.1513 0.0473 0.0802 PRESSURE: 9800000 -78.8874 -37.4114 17.8475 -37.4119 52.9304 -98.7041 17.8476 -98.7035 51.8991 GPRESSURE: 9800000 -52.2637 -101.246 -80.5175 54.7278 136.675 -146.037 73.9464 -93.8712 26.105 PRESSAVG: 9800000 -22.5977 -11.2555 6.6734 -11.2554 16.7363 -20.2775 6.67339 -20.2774 -0.992577 GPRESSAVG: 9800000 -22.5643 -11.1363 6.72501 -11.0908 16.9714 -20.6953 6.97095 -20.437 -1.14662 TIMING: 9800000 CPU: 25722.7, 0.00255959/step Wall: 25722.7, 0.00255959/step, 0.142199 hours remaining, 212.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9800000 601.8471 1910.6897 1815.4496 105.7570 -212921.3995 18334.5367 0.0000 0.0000 34734.4856 -155418.6339 300.6991 -190153.1195 -155318.5441 300.4883 8.6474 36.8388 562289.0160 -2.2847 -2.2465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9800000 WRITING COORDINATES TO RESTART FILE AT STEP 9800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25726.7 LDB: ============== END OF LOAD BALANCING =============== 25726.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25726.7 LDB: ============= START OF LOAD BALANCING ============== 25727 LDB: Largest compute 5830 load 0.021287 is 17.8% of average load 0.119744 LDB: Average compute 0.001356 is 1.1% of average load 0.119744 LDB: TIME 25727 LOAD: AVG 0.119744 MAX 0.166536 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.805 MB LDB: TIME 25727 LOAD: AVG 0.119744 MAX 0.166536 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.809 MB LDB: TIME 25727 LOAD: AVG 0.119744 MAX 0.166536 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25727 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25727 PRESSURE: 9801000 -91.1838 -218.826 -13.3763 -218.826 -83.7319 -13.7692 -13.3749 -13.7695 6.68247 GPRESSURE: 9801000 -68.8162 -311.478 -65.5029 -190.258 -50.5928 -29.1416 -56.3701 -35.6234 59.3495 PRESSAVG: 9801000 -20.95 20.5822 -32.233 20.5822 1.85773 8.39119 -32.233 8.39124 24.6673 GPRESSAVG: 9801000 -20.8035 20.4682 -32.4321 20.6365 1.63884 8.48977 -32.4091 8.37773 24.769 TIMING: 9801000 CPU: 25725.3, 0.00258508/step Wall: 25725.3, 0.00258508/step, 0.142897 hours remaining, 210.062500 MB of memory in use. ENERGY: 9801000 639.1845 1858.5219 1847.8995 117.0781 -212712.3815 17983.5310 0.0000 0.0000 34709.8737 -155556.2928 300.4860 -190266.1665 -155461.2226 299.7633 -56.0778 -20.0198 562113.5405 1.8583 1.8681 PRESSURE: 9802000 -124.978 106.814 24.5425 106.812 95.3547 98.4745 24.5421 98.4743 16.0497 GPRESSURE: 9802000 -89.482 81.3788 81.4526 160.341 73.2009 143.525 -35.1642 1.10108 105.212 PRESSAVG: 9802000 18.0107 -1.398 -26.5184 -1.39797 -0.721748 -33.9563 -26.5184 -33.9563 1.72292 GPRESSAVG: 9802000 17.9188 -1.50059 -26.4364 -1.3871 -0.72209 -34.2653 -26.461 -33.829 1.78537 TIMING: 9802000 CPU: 25727.8, 0.00255264/step Wall: 25727.8, 0.00255264/step, 0.140395 hours remaining, 210.062500 MB of memory in use. ENERGY: 9802000 652.0671 1871.5118 1833.5475 111.5542 -213183.5361 18092.6342 0.0000 0.0000 34863.0449 -155759.1765 301.8121 -190622.2214 -155657.7295 299.2787 -4.5246 29.6437 560796.0074 6.3373 6.3274 PRESSURE: 9803000 188.855 -218.339 55.5779 -218.34 -117.828 -170.334 55.5784 -170.334 2.32365 GPRESSURE: 9803000 193.501 -65.687 51.5048 -334.923 -77.5631 -159.861 105.675 -104.394 59.674 PRESSAVG: 9803000 7.61228 -15.7124 -11.3428 -15.7124 -6.39756 -45.0566 -11.3428 -45.0567 7.23928 GPRESSAVG: 9803000 7.591 -15.615 -11.0887 -15.7863 -6.33917 -44.8307 -11.1491 -44.8047 7.27676 TIMING: 9803000 CPU: 25730.4, 0.00255201/step Wall: 25730.4, 0.00255201/step, 0.139652 hours remaining, 210.062500 MB of memory in use. ENERGY: 9803000 650.3800 1918.4728 1823.0790 108.0352 -213183.6500 18366.9885 0.0000 0.0000 34666.6313 -155650.0632 300.1117 -190316.6945 -155551.3004 299.5957 24.4504 58.5373 563295.8982 2.8180 2.8429 PRESSURE: 9804000 -70.0954 -120.368 -96.6005 -120.369 22.423 32.2487 -96.6001 32.2493 -87.1053 GPRESSURE: 9804000 -63.7567 -133.533 -84.9885 -102.498 40.265 -18.6541 -93.1588 51.5913 3.77123 PRESSAVG: 9804000 21.893 -11.0203 8.93089 -11.0203 -28.7206 -3.78132 8.93087 -3.78129 6.0058 GPRESSAVG: 9804000 21.9062 -10.8826 9.11792 -10.9999 -28.8988 -3.56831 8.56966 -3.74186 5.96601 TIMING: 9804000 CPU: 25732.9, 0.00255699/step Wall: 25732.9, 0.00255699/step, 0.139214 hours remaining, 210.062500 MB of memory in use. ENERGY: 9804000 629.8247 1907.0758 1833.9320 97.2804 -212953.1761 18233.7411 0.0000 0.0000 34832.1589 -155419.1632 301.5447 -190251.3220 -155322.8344 299.7409 -44.9259 -6.5735 561762.0412 -0.2739 -0.3422 LDB: ============= START OF LOAD BALANCING ============== 25737 LDB: ============== END OF LOAD BALANCING =============== 25737 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25737 LDB: ============= START OF LOAD BALANCING ============== 25737.2 LDB: Largest compute 5830 load 0.019850 is 16.6% of average load 0.119781 LDB: Average compute 0.001360 is 1.1% of average load 0.119781 LDB: TIME 25737.2 LOAD: AVG 0.119781 MAX 0.168325 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 25737.2 LOAD: AVG 0.119781 MAX 0.168325 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: TIME 25737.2 LOAD: AVG 0.119781 MAX 0.168325 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25737.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25737.2 PRESSURE: 9805000 -1.32951 -25.1951 -28.8863 -25.1955 -319.899 119.079 -28.8852 119.079 -230.105 GPRESSURE: 9805000 30.6791 11.4454 3.8947 24.0356 -268.668 170.094 -65.5548 134.222 -230.01 PRESSAVG: 9805000 -16.8668 -25.4046 -24.1173 -25.4047 52.0223 23.2039 -24.1173 23.2039 -50.8118 GPRESSAVG: 9805000 -16.8123 -25.6682 -24.5225 -25.5202 51.9634 23.2821 -23.8057 22.7099 -51.044 TIMING: 9805000 CPU: 25735.5, 0.00257061/step Wall: 25735.5, 0.00257061/step, 0.139241 hours remaining, 210.902344 MB of memory in use. ENERGY: 9805000 653.6844 1925.3862 1810.2088 115.5910 -212878.8195 18103.9510 0.0000 0.0000 34828.6953 -155441.3028 301.5147 -190269.9981 -155345.4526 300.1520 -183.7777 -155.9998 563606.0840 -5.2188 -5.2976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9805000 WRITING COORDINATES TO RESTART FILE AT STEP 9805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9806000 151.154 186.067 -85.0586 186.067 211.681 -6.63339 -85.0582 -6.63352 337.964 GPRESSURE: 9806000 213.137 266.813 -44.3341 65.9565 235.114 -67.0136 -53.6208 50.6427 352.178 PRESSAVG: 9806000 13.2924 0.840425 -22.4601 0.840437 3.11944 -5.91862 -22.46 -5.91859 -11.0376 GPRESSAVG: 9806000 13.3148 1.38076 -22.4372 0.736908 3.39698 -6.00818 -22.3903 -5.79584 -11.1361 TIMING: 9806000 CPU: 25738.1, 0.00261347/step Wall: 25738.1, 0.00261347/step, 0.140837 hours remaining, 211.105469 MB of memory in use. ENERGY: 9806000 636.1699 1914.3601 1825.9540 104.4402 -212998.5993 18433.7666 0.0000 0.0000 34416.8925 -155667.0158 297.9497 -190083.9083 -155573.7387 300.2692 233.5997 266.8096 560991.4211 1.7914 1.8586 PRESSURE: 9807000 -202.484 31.2759 -226.263 31.2758 -281.353 155.023 -226.263 155.021 149.758 GPRESSURE: 9807000 -168.554 -17.8923 -254.519 26.9145 -216.923 127.284 -159.681 123.035 141.502 PRESSAVG: 9807000 13.8059 14.0315 -0.449386 14.0314 -20.9161 -10.1608 -0.449402 -10.1608 0.0897557 GPRESSAVG: 9807000 13.7394 13.1839 -0.156731 14.2923 -20.8826 -9.95165 -0.314061 -10.5258 0.169155 TIMING: 9807000 CPU: 25740.7, 0.00255535/step Wall: 25740.7, 0.00255535/step, 0.136995 hours remaining, 211.105469 MB of memory in use. ENERGY: 9807000 627.9586 1915.0495 1814.6187 118.1904 -212685.2546 17977.3859 0.0000 0.0000 34751.2785 -155480.7731 300.8445 -190232.0516 -155384.8157 299.6648 -111.3597 -81.3250 562559.0603 -2.3401 -2.3247 PRESSURE: 9808000 19.5512 -118.202 59.6862 -118.201 86.0143 1.53044 59.6865 1.52835 265.534 GPRESSURE: 9808000 11.0774 -193.587 26.3005 -67.5915 92.3142 44.4797 71.9464 -61.3707 370.623 PRESSAVG: 9808000 8.16393 46.4273 -11.5987 46.4273 -21.3672 -24.0837 -11.5987 -24.0838 21.7629 GPRESSAVG: 9808000 8.19988 46.8876 -11.6554 46.0417 -21.1466 -24.1575 -11.9173 -23.946 21.7633 TIMING: 9808000 CPU: 25743.2, 0.00255604/step Wall: 25743.2, 0.00255604/step, 0.136322 hours remaining, 211.105469 MB of memory in use. ENERGY: 9808000 643.1882 1933.0732 1828.1440 110.0296 -212736.9333 18274.0929 0.0000 0.0000 34742.9510 -155205.4544 300.7724 -189948.4054 -155113.4141 299.9651 123.6999 158.0050 563482.7023 2.8532 2.9389 LDB: ============= START OF LOAD BALANCING ============== 25747.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25747.3 LDB: =============== DONE WITH MIGRATION ================ 25747.3 LDB: ============= START OF LOAD BALANCING ============== 25747.5 LDB: Largest compute 5830 load 0.022264 is 18.6% of average load 0.119825 LDB: Average compute 0.001357 is 1.1% of average load 0.119825 LDB: TIME 25747.5 LOAD: AVG 0.119825 MAX 0.165829 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 25747.5 LOAD: AVG 0.119825 MAX 0.165829 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.332 MB LDB: TIME 25747.5 LOAD: AVG 0.119825 MAX 0.165829 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25747.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25747.5 PRESSURE: 9809000 -76.2398 -73.8394 48.3305 -73.8381 -118.035 3.1414 48.3308 3.14096 -61.2207 GPRESSURE: 9809000 -36.5743 -85.5103 81.9687 -75.7615 -77.8527 46.5667 36.7262 -76.3204 -45.0934 PRESSAVG: 9809000 -10.5406 -5.58365 -26.3516 -5.58362 -0.849177 -20.6827 -26.3516 -20.6827 47.8517 GPRESSAVG: 9809000 -10.2337 -5.80843 -26.27 -5.278 -0.675358 -20.8977 -26.326 -20.698 47.4305 TIMING: 9809000 CPU: 25745.8, 0.00257222/step Wall: 25745.8, 0.00257222/step, 0.136471 hours remaining, 210.777344 MB of memory in use. ENERGY: 9809000 628.3261 1900.9234 1828.0348 111.0709 -212814.0589 18137.0356 0.0000 0.0000 34628.7338 -155579.9343 299.7836 -190208.6681 -155479.9016 300.4539 -85.1651 -53.1734 562641.4065 12.1540 12.1738 PRESSURE: 9810000 -77.2138 -175.785 109.056 -175.785 234.838 154.066 109.057 154.066 -73.6446 GPRESSURE: 9810000 13.1565 -138.353 74.264 -104.674 237.429 123.59 187.029 142.36 -73.6682 PRESSAVG: 9810000 15.6996 6.75918 7.84015 6.75917 -17.2854 -10.4378 7.84014 -10.4378 -8.1705 GPRESSAVG: 9810000 15.3671 6.82949 7.55936 6.82433 -17.499 -10.049 8.04247 -10.3979 -7.77013 TIMING: 9810000 CPU: 25748.4, 0.0025568/step Wall: 25748.4, 0.0025568/step, 0.134942 hours remaining, 210.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9810000 665.7869 1958.6295 1840.3941 113.7852 -213172.2159 18245.7483 0.0000 0.0000 34669.3149 -155678.5570 300.1349 -190347.8719 -155587.4531 299.5594 27.9933 58.9726 562100.3407 -3.2521 -3.3007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9810000 WRITING COORDINATES TO RESTART FILE AT STEP 9810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9811000 43.9304 74.9358 -216.094 74.9348 203.053 -136.877 -216.093 -136.877 67.7879 GPRESSURE: 9811000 100.733 47.9247 -216.624 48.6925 251.597 -101.243 -217.455 -180.702 78.9528 PRESSAVG: 9811000 -40.6004 -10.874 8.70761 -10.8739 57.3105 -8.84399 8.70765 -8.84397 -19.7356 GPRESSAVG: 9811000 -40.5224 -10.7381 8.78405 -10.9658 57.4659 -8.8937 8.89359 -8.95944 -19.7181 TIMING: 9811000 CPU: 25751, 0.00259054/step Wall: 25751, 0.00259054/step, 0.136003 hours remaining, 210.777344 MB of memory in use. ENERGY: 9811000 640.4624 1884.3486 1817.0811 97.7146 -213783.4134 18652.9858 0.0000 0.0000 34524.2719 -156166.5491 298.8793 -190690.8210 -156076.1661 298.7093 104.9239 143.7607 562946.8466 -1.0085 -0.9249 PRESSURE: 9812000 -31.6609 41.9089 50.4625 41.9082 55.296 -11.9552 50.4612 -11.9571 38.3761 GPRESSURE: 9812000 -12.6442 43.2062 6.54702 17.5416 111.227 34.3605 100.902 -44.7601 59.1485 PRESSAVG: 9812000 -6.46758 -6.23221 21.9773 -6.23223 40.1142 22.0587 21.9773 22.0587 -44.5405 GPRESSAVG: 9812000 -6.51396 -6.01596 22.1857 -6.18542 40.2634 22.0039 21.9359 22.0022 -44.4532 TIMING: 9812000 CPU: 25753.5, 0.00255627/step Wall: 25753.5, 0.00255627/step, 0.133494 hours remaining, 210.777344 MB of memory in use. ENERGY: 9812000 649.8856 1891.5698 1836.6507 111.8352 -213071.3954 18300.1040 0.0000 0.0000 34427.9766 -155853.3735 298.0456 -190281.3501 -155756.8110 298.1468 20.6704 52.5772 563717.1395 -3.6313 -3.5679 LDB: ============= START OF LOAD BALANCING ============== 25757.5 LDB: ============== END OF LOAD BALANCING =============== 25757.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25757.5 LDB: ============= START OF LOAD BALANCING ============== 25757.8 LDB: Largest compute 5830 load 0.021978 is 18.4% of average load 0.119764 LDB: Average compute 0.001357 is 1.1% of average load 0.119764 LDB: TIME 25757.8 LOAD: AVG 0.119764 MAX 0.167711 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.008 MB LDB: TIME 25757.8 LOAD: AVG 0.119764 MAX 0.167711 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: TIME 25757.8 LOAD: AVG 0.119764 MAX 0.167711 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: ============== END OF LOAD BALANCING =============== 25757.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25757.8 PRESSURE: 9813000 -223.694 136.248 204.603 136.247 -105.649 -142.764 204.603 -142.762 69.8412 GPRESSURE: 9813000 -200.263 103.791 73.3118 131.411 17.8978 -180.278 285.733 -110.059 18.5135 PRESSAVG: 9813000 -12.658 -16.7776 13.6347 -16.7776 20.3382 5.48715 13.6347 5.48713 10.9171 GPRESSAVG: 9813000 -12.7524 -17.0117 13.6953 -17.0576 20.4913 5.71106 13.0709 5.48648 10.6916 TIMING: 9813000 CPU: 25756.1, 0.00256893/step Wall: 25756.1, 0.00256893/step, 0.133442 hours remaining, 210.519531 MB of memory in use. ENERGY: 9813000 670.5871 1910.0834 1842.8269 109.0010 -212674.6272 18000.5269 0.0000 0.0000 34428.8453 -155712.7566 298.0532 -190141.6020 -155614.5956 298.8612 -86.5007 -54.6173 563000.8492 6.1991 6.1435 PRESSURE: 9814000 -21.9062 106.415 -44.3405 106.415 106.621 -132.918 -44.3416 -132.917 -66.8083 GPRESSURE: 9814000 -5.28106 124.834 -3.73218 116.159 158.792 -147.209 -46.0999 -172.224 -36.8319 PRESSAVG: 9814000 15.6166 -19.6859 5.0118 -19.6859 -4.92599 -11.4927 5.01183 -11.4927 -4.68497 GPRESSAVG: 9814000 15.7897 -19.6567 4.75882 -19.5037 -5.04077 -11.8262 5.40179 -11.4598 -4.77301 TIMING: 9814000 CPU: 25758.6, 0.00255017/step Wall: 25758.6, 0.00255017/step, 0.131759 hours remaining, 210.519531 MB of memory in use. ENERGY: 9814000 625.5363 1923.2113 1830.9108 109.6284 -212605.3678 18110.3608 0.0000 0.0000 34461.2430 -155544.4771 298.3336 -190005.7201 -155450.1881 299.4429 5.9688 38.8931 562941.1668 2.0019 1.9920 PRESSURE: 9815000 52.9109 139.196 39.2215 139.196 -118.872 31.8677 39.2217 31.8665 -370.305 GPRESSURE: 9815000 8.54351 98.8364 2.37158 126.869 -70.3313 121.559 89.0691 32.5293 -279.624 PRESSAVG: 9815000 -11.4309 21.5127 1.35518 21.5127 22.198 -4.38582 1.35521 -4.38581 -23.5615 GPRESSAVG: 9815000 -11.4762 21.564 1.08971 21.3775 22.2308 -4.04328 1.637 -4.26444 -23.5635 TIMING: 9815000 CPU: 25761.2, 0.00255717/step Wall: 25761.2, 0.00255717/step, 0.13141 hours remaining, 210.519531 MB of memory in use. ENERGY: 9815000 669.1255 1939.7132 1842.9954 93.2324 -212738.8020 18018.6412 0.0000 0.0000 34544.3080 -155630.7864 299.0527 -190175.0943 -155534.3316 299.1522 -145.4222 -113.8040 563006.5622 -4.2648 -4.2696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9815000 WRITING COORDINATES TO RESTART FILE AT STEP 9815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9816000 -280.602 146.257 302.63 146.256 -49.2595 128.66 302.631 128.66 -198.74 GPRESSURE: 9816000 -235.377 68.3144 305.904 185.14 -9.36765 144.427 165.197 80.0551 -185.574 PRESSAVG: 9816000 -33.1298 24.1792 4.62619 24.1793 58.8478 10.6251 4.62615 10.6251 -19.6483 GPRESSAVG: 9816000 -33.3355 24.0426 5.22826 23.7783 58.978 10.6467 4.61278 10.4325 -19.7145 TIMING: 9816000 CPU: 25764.6, 0.00339188/step Wall: 25764.6, 0.00339188/step, 0.173363 hours remaining, 210.519531 MB of memory in use. ENERGY: 9816000 667.0134 1862.2003 1829.9114 112.9011 -212721.6592 17869.3811 0.0000 0.0000 34672.5836 -155707.6684 300.1632 -190380.2519 -155610.2951 300.1350 -176.2007 -143.4396 562967.6395 2.0232 1.9760 LDB: ============= START OF LOAD BALANCING ============== 25768.6 LDB: ============== END OF LOAD BALANCING =============== 25768.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25768.6 LDB: ============= START OF LOAD BALANCING ============== 25768.9 LDB: Largest compute 5785 load 0.020332 is 17.0% of average load 0.119715 LDB: Average compute 0.001358 is 1.1% of average load 0.119715 LDB: TIME 25768.9 LOAD: AVG 0.119715 MAX 0.167701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.52 MB LDB: TIME 25768.9 LOAD: AVG 0.119715 MAX 0.167701 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.52 MB LDB: TIME 25768.9 LOAD: AVG 0.119715 MAX 0.167701 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.52 MB LDB: ============== END OF LOAD BALANCING =============== 25768.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25768.9 PRESSURE: 9817000 107.02 -268.43 152.458 -268.432 -141.715 -101.019 152.458 -101.021 -0.493103 GPRESSURE: 9817000 194.445 -236.031 175.498 -338.965 -117.566 -103.779 69.8146 -78.7826 -9.71768 PRESSAVG: 9817000 -18.7077 0.324079 23.3485 0.324047 6.4724 -20.7666 23.3485 -20.7666 9.3365 GPRESSAVG: 9817000 -18.4107 0.210573 22.6234 0.647915 6.46737 -20.6766 23.3253 -20.3039 9.20236 TIMING: 9817000 CPU: 25767.2, 0.00257104/step Wall: 25767.2, 0.00257104/step, 0.130695 hours remaining, 210.621094 MB of memory in use. ENERGY: 9817000 691.5410 1909.4826 1843.9767 111.3437 -213002.7571 18389.8262 0.0000 0.0000 34654.5726 -155402.0143 300.0073 -190056.5870 -155301.1869 300.5076 -11.7295 22.3874 563458.2665 -0.9663 -0.9137 PRESSURE: 9818000 51.8293 -92.4027 65.2029 -92.4023 -48.346 -85.2715 65.2022 -85.272 211.528 GPRESSURE: 9818000 77.2142 -110.275 85.4055 -94.3525 46.2955 -155.587 74.6385 -0.96954 172.327 PRESSAVG: 9818000 -11.0778 19.7868 -25.7119 19.7868 3.66918 13.7752 -25.7119 13.7752 7.41434 GPRESSAVG: 9818000 -11.1661 19.6309 -25.4345 19.8808 3.3586 13.2341 -25.6468 13.8892 7.54125 TIMING: 9818000 CPU: 25769.7, 0.00255062/step Wall: 25769.7, 0.00255062/step, 0.128948 hours remaining, 210.621094 MB of memory in use. ENERGY: 9818000 619.8237 1889.8778 1834.3730 122.6200 -212742.8896 18117.5849 0.0000 0.0000 34431.3213 -155727.2888 298.0746 -190158.6101 -155630.3365 299.5805 71.6705 98.6122 561394.4235 0.0019 -0.0887 PRESSURE: 9819000 -15.8763 -57.0079 -38.3799 -57.0075 -409.539 104.585 -38.3793 104.586 -162.434 GPRESSURE: 9819000 17.1315 -47.374 -5.27556 -51.8694 -405.981 148.27 -71.976 67.2229 -101.757 PRESSAVG: 9819000 -26.7578 -9.3072 15.6752 -9.3072 6.5085 -15.3696 15.6752 -15.3697 7.09243 GPRESSAVG: 9819000 -26.9743 -9.31238 15.8913 -9.29078 6.47669 -14.937 15.5622 -15.5591 7.12123 TIMING: 9819000 CPU: 25772.3, 0.00256561/step Wall: 25772.3, 0.00256561/step, 0.128993 hours remaining, 210.621094 MB of memory in use. ENERGY: 9819000 657.0990 1940.8990 1831.9926 111.4578 -212584.0537 17741.1457 0.0000 0.0000 34540.9908 -155760.4689 299.0240 -190301.4597 -155662.3486 299.7133 -195.9497 -163.5355 561884.1674 -4.3856 -4.4588 PRESSURE: 9820000 -23.5419 -62.5635 99.3743 -62.5618 -204.149 -125.291 99.3745 -125.291 -26.6895 GPRESSURE: 9820000 32.8071 -84.4562 52.0909 -37.4026 -161.979 -78.3941 113.581 -82.3791 -18.365 PRESSAVG: 9820000 26.8507 6.28139 -39.1123 6.28136 12.2715 -15.0316 -39.1123 -15.0316 -47.4196 GPRESSAVG: 9820000 26.8331 6.71242 -39.0178 6.25508 12.3673 -15.2312 -39.2455 -15.0279 -47.4438 TIMING: 9820000 CPU: 25774.8, 0.00255577/step Wall: 25774.8, 0.00255578/step, 0.127789 hours remaining, 210.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9820000 650.2738 1916.0698 1815.4947 109.5338 -212759.6350 18083.8301 0.0000 0.0000 34457.5956 -155726.8371 298.3021 -190184.4328 -155642.6918 299.0101 -84.7936 -49.1788 561610.2338 -2.7658 -2.7478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9820000 WRITING COORDINATES TO RESTART FILE AT STEP 9820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25778.9 LDB: ============== END OF LOAD BALANCING =============== 25778.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25778.9 LDB: ============= START OF LOAD BALANCING ============== 25779.1 LDB: Largest compute 5830 load 0.021451 is 17.9% of average load 0.119729 LDB: Average compute 0.001360 is 1.1% of average load 0.119729 LDB: TIME 25779.1 LOAD: AVG 0.119729 MAX 0.167527 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 25779.1 LOAD: AVG 0.119729 MAX 0.167527 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 25779.1 LOAD: AVG 0.119729 MAX 0.167527 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25779.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25779.1 PRESSURE: 9821000 -27.6608 104.202 -64.0335 104.202 90.8969 -89.7491 -64.0333 -89.7504 52.2117 GPRESSURE: 9821000 49.5072 179.912 -68.284 79.8257 135.729 -104.355 -86.4869 25.8444 42.3501 PRESSAVG: 9821000 -1.73125 18.9515 11.4519 18.9515 16.3767 2.32354 11.4519 2.32351 19.826 GPRESSAVG: 9821000 -1.86056 18.4723 10.8463 18.8704 16.3563 2.66809 12.2415 1.99064 19.8259 TIMING: 9821000 CPU: 25777.4, 0.00259969/step Wall: 25777.4, 0.00259969/step, 0.129262 hours remaining, 209.800781 MB of memory in use. ENERGY: 9821000 603.4476 1886.2124 1824.6348 101.1727 -213323.4442 18176.2319 0.0000 0.0000 34690.2883 -156041.4564 300.3165 -190731.7447 -155946.9115 298.7684 38.4826 75.8620 560359.5432 11.4905 11.4405 PRESSURE: 9822000 321.196 -56.5192 -114.51 -56.5195 400.444 152.027 -114.51 152.026 233.742 GPRESSURE: 9822000 332.442 -0.807151 -105.387 -137.386 498.548 -3.27212 -111.524 226.727 217.708 PRESSAVG: 9822000 0.956972 -15.2938 1.03493 -15.2938 29.5815 -3.74396 1.03491 -3.74396 -23.4154 GPRESSAVG: 9822000 0.896215 -15.359 1.36917 -15.1398 29.6941 -4.03799 0.685996 -3.16687 -23.4475 TIMING: 9822000 CPU: 25780, 0.00255135/step Wall: 25780, 0.00255135/step, 0.12615 hours remaining, 209.906250 MB of memory in use. ENERGY: 9822000 653.9412 1824.7985 1826.5119 97.3829 -213784.4172 18739.9695 0.0000 0.0000 34551.2249 -156090.5884 299.1126 -190641.8133 -155995.3833 298.4875 318.4606 349.5659 559057.6132 2.3744 2.3809 PRESSURE: 9823000 -15.7364 32.1734 125.531 32.1732 -61.7232 -44.8239 125.531 -44.8237 -124.568 GPRESSURE: 9823000 25.6566 29.9429 123.816 37.9131 -29.8831 36.0411 119.341 -60.1432 -100.587 PRESSAVG: 9823000 -3.62367 -6.26353 -7.63809 -6.26352 0.0272381 8.48259 -7.6381 8.48261 16.3186 GPRESSAVG: 9823000 -3.37372 -6.4736 -7.78721 -6.19239 -0.0185977 8.33817 -7.82333 7.93765 16.176 TIMING: 9823000 CPU: 25782.5, 0.00255483/step Wall: 25782.5, 0.00255483/step, 0.125612 hours remaining, 209.906250 MB of memory in use. ENERGY: 9823000 675.8512 1870.7548 1839.8342 101.4943 -212992.3592 18228.1547 0.0000 0.0000 34541.3324 -155734.9377 299.0270 -190276.2702 -155632.7975 298.8309 -67.3424 -34.9379 562698.5369 4.2407 4.2612 PRESSURE: 9824000 -294.807 68.5131 -15.1964 68.513 177.559 179.397 -15.1971 179.397 -182.233 GPRESSURE: 9824000 -255.958 63.0103 -98.9263 75.0817 171.706 201.614 -39.419 102.055 -105.22 PRESSAVG: 9824000 -39.8277 8.2629 -12.8314 8.26288 11.2117 5.83212 -12.8315 5.83209 4.5594 GPRESSAVG: 9824000 -39.9593 8.27591 -13.0474 8.46858 11.2394 6.07071 -12.7209 5.72666 4.72278 TIMING: 9824000 CPU: 25785.1, 0.0025532/step Wall: 25785.1, 0.0025532/step, 0.124823 hours remaining, 209.906250 MB of memory in use. ENERGY: 9824000 622.3856 1815.8461 1861.4498 106.1193 -212742.0632 18091.8229 0.0000 0.0000 34489.9662 -155754.4734 298.5823 -190244.4396 -155652.6144 299.6927 -99.8271 -63.1576 562938.2689 -8.0189 -7.9990 LDB: ============= START OF LOAD BALANCING ============== 25789.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25789.1 LDB: =============== DONE WITH MIGRATION ================ 25789.1 LDB: ============= START OF LOAD BALANCING ============== 25789.4 LDB: Largest compute 5785 load 0.021246 is 17.7% of average load 0.119743 LDB: Average compute 0.001367 is 1.1% of average load 0.119743 LDB: TIME 25789.4 LOAD: AVG 0.119743 MAX 0.166237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.664 MB LDB: TIME 25789.4 LOAD: AVG 0.119743 MAX 0.166237 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.734 MB LDB: TIME 25789.4 LOAD: AVG 0.119743 MAX 0.166237 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.734 MB LDB: ============== END OF LOAD BALANCING =============== 25789.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25789.4 PRESSURE: 9825000 -100.88 6.72431 -27.5708 6.7218 -8.55257 -18.1047 -27.5705 -18.1055 41.7647 GPRESSURE: 9825000 -63.9466 68.0774 -60.1218 -55.7267 4.01375 -33.5203 42.5521 -57.3599 89.5854 PRESSAVG: 9825000 0.0660159 -3.715 -13.5073 -3.71498 10.6831 36.9724 -13.5074 36.9724 8.30538 GPRESSAVG: 9825000 0.414749 -3.56891 -12.9753 -4.02969 10.385 36.5463 -13.732 37.3634 8.26581 TIMING: 9825000 CPU: 25787.6, 0.00256629/step Wall: 25787.6, 0.00256629/step, 0.12475 hours remaining, 210.679688 MB of memory in use. ENERGY: 9825000 635.5999 1928.4938 1824.0064 102.2216 -212394.9411 17957.1023 0.0000 0.0000 34470.8846 -155476.6325 298.4171 -189947.5171 -155382.8939 299.3255 -22.5559 9.8842 562908.5782 6.3515 6.3552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9825000 WRITING COORDINATES TO RESTART FILE AT STEP 9825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9826000 -238.953 2.46086 202.989 2.46095 -165.882 -54.3727 202.989 -54.3711 -70.1289 GPRESSURE: 9826000 -223.752 -129.705 248.735 156.303 -112.205 3.52825 152.703 -46.3539 -52.9548 PRESSAVG: 9826000 -17.2404 10.802 0.930672 10.802 14.8578 -15.3682 0.930696 -15.3682 7.42876 GPRESSAVG: 9826000 -17.1426 11.0599 0.378296 10.6492 15.1315 -15.5054 1.01616 -14.9828 7.36933 TIMING: 9826000 CPU: 25791, 0.00332377/step Wall: 25791, 0.00332377/step, 0.160649 hours remaining, 210.679688 MB of memory in use. ENERGY: 9826000 657.9998 1851.6075 1830.1533 110.4529 -212537.3423 18158.1070 0.0000 0.0000 34448.5687 -155480.4530 298.2239 -189929.0217 -155393.5645 299.8383 -158.3214 -129.6375 564134.4368 1.6820 1.7861 PRESSURE: 9827000 -189.919 27.3299 59.3953 27.3303 76.9603 110.009 59.3959 110.009 141.46 GPRESSURE: 9827000 -113.364 1.56636 92.8401 6.58326 83.1576 60.6335 83.6059 127.488 162.84 PRESSAVG: 9827000 -12.1445 -48.8047 -1.56972 -48.8047 1.52994 19.5074 -1.56971 19.5074 9.4017 GPRESSAVG: 9827000 -12.3345 -49.0825 -1.18824 -48.6539 1.24442 19.6201 -1.838 19.2144 9.71047 TIMING: 9827000 CPU: 25793.5, 0.00255412/step Wall: 25793.5, 0.00255412/step, 0.12274 hours remaining, 210.679688 MB of memory in use. ENERGY: 9827000 624.5418 1892.8452 1822.8209 92.8851 -212582.3330 17944.3603 0.0000 0.0000 34604.9069 -155599.9728 299.5773 -190204.8797 -155503.0215 299.8973 9.5004 44.2112 562999.9270 -0.4043 -0.4599 PRESSURE: 9828000 16.0168 78.3577 92.1977 78.3572 46.936 -90.4136 92.1979 -90.4122 115.243 GPRESSURE: 9828000 73.2209 109.706 119.074 45.0053 87.63 -68.8446 105.746 -97.9018 113.058 PRESSAVG: 9828000 5.29418 -6.15499 -11.3061 -6.15496 2.77078 32.3313 -11.3062 32.3313 24.9742 GPRESSAVG: 9828000 5.22248 -6.0193 -11.2832 -6.16519 3.03413 32.2907 -10.9831 32.2877 24.8694 TIMING: 9828000 CPU: 25796.1, 0.00254835/step Wall: 25796.1, 0.00254835/step, 0.121755 hours remaining, 210.679688 MB of memory in use. ENERGY: 9828000 646.5878 1918.7913 1833.7594 105.7370 -213229.5138 18232.5370 0.0000 0.0000 34754.9919 -155737.1093 300.8766 -190492.1013 -155646.4397 299.4423 59.3986 91.3030 561044.2192 11.0131 11.0420 LDB: ============= START OF LOAD BALANCING ============== 25800.1 LDB: ============== END OF LOAD BALANCING =============== 25800.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25800.1 LDB: ============= START OF LOAD BALANCING ============== 25800.3 LDB: Largest compute 5830 load 0.020685 is 17.3% of average load 0.119754 LDB: Average compute 0.001366 is 1.1% of average load 0.119754 LDB: TIME 25800.4 LOAD: AVG 0.119754 MAX 0.167485 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.562 MB LDB: TIME 25800.4 LOAD: AVG 0.119754 MAX 0.167485 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.641 MB LDB: TIME 25800.4 LOAD: AVG 0.119754 MAX 0.167485 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.641 MB LDB: ============== END OF LOAD BALANCING =============== 25800.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25800.4 PRESSURE: 9829000 -58.7781 14.9572 44.4354 14.9579 232.796 230.434 44.4355 230.433 -69.9565 GPRESSURE: 9829000 -1.19557 49.3858 80.43 -32.947 234.3 243.763 71.6365 164.544 -32.7407 PRESSAVG: 9829000 7.8041 -21.6544 1.70242 -21.6544 -7.75489 11.2395 1.70241 11.2395 -2.6144 GPRESSAVG: 9829000 8.10495 -21.5164 1.92865 -21.4376 -8.10335 11.2863 1.56731 11.4895 -2.59507 TIMING: 9829000 CPU: 25798.6, 0.00256611/step Wall: 25798.6, 0.00256611/step, 0.12189 hours remaining, 210.074219 MB of memory in use. ENERGY: 9829000 664.4219 1889.1824 1825.9595 106.8297 -213268.8651 18295.4072 0.0000 0.0000 34403.8925 -156083.1719 297.8371 -190487.0644 -155987.8169 299.1565 34.6871 66.7878 561964.0101 -0.8551 -0.8645 PRESSURE: 9830000 16.3431 96.9793 55.3648 96.9802 70.0654 -58.4156 55.3644 -58.4147 -12.2525 GPRESSURE: 9830000 74.6254 18.4766 90.3593 111.995 111.089 -118.047 40.6999 -30.0053 -24.4785 PRESSAVG: 9830000 22.28 3.38847 -5.6626 3.38854 -13.7699 0.0643504 -5.66261 0.0643738 -14.6918 GPRESSAVG: 9830000 21.956 3.12822 -5.94967 3.37974 -13.3765 0.323527 -6.10391 -0.0870452 -14.8314 TIMING: 9830000 CPU: 25801.2, 0.00255028/step Wall: 25801.2, 0.00255028/step, 0.12043 hours remaining, 210.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9830000 627.7289 1869.1639 1822.8266 109.8472 -213137.2777 18232.3072 0.0000 0.0000 34320.8427 -156154.5612 297.1182 -190475.4039 -156064.1361 298.0878 24.7186 53.7454 563711.3672 -2.0606 -2.0840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9830000 WRITING COORDINATES TO RESTART FILE AT STEP 9830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9831000 14.8903 19.0051 175.084 19.0044 -71.0846 -56.8302 175.085 -56.8315 -20.1685 GPRESSURE: 9831000 7.51227 28.8088 112.405 60.4769 -55.0419 -20.1463 202.537 -79.7144 71.3767 PRESSAVG: 9831000 -4.85983 -1.69688 -20.9053 -1.69686 19.1096 -7.89014 -20.9053 -7.89009 -2.31762 GPRESSAVG: 9831000 -4.68303 -1.73098 -21.1115 -1.52202 18.8104 -7.66778 -20.715 -8.14778 -2.12207 TIMING: 9831000 CPU: 25803.8, 0.00256868/step Wall: 25803.8, 0.00256868/step, 0.120585 hours remaining, 210.199219 MB of memory in use. ENERGY: 9831000 619.2816 1833.7926 1798.6703 97.7316 -212584.7743 18000.7591 0.0000 0.0000 34615.2770 -155619.2622 299.6671 -190234.5392 -155521.0894 298.4080 -25.4543 7.9490 562969.0021 3.9774 4.0018 PRESSURE: 9832000 267.587 92.17 -51.1786 92.1715 8.55751 75.7234 -51.1802 75.7246 -152.072 GPRESSURE: 9832000 258.475 110.694 -46.5251 59.4869 70.0335 91.64 -2.1371 36.0071 -99.0773 PRESSAVG: 9832000 -15.1859 -13.2742 -0.468707 -13.2743 12.3632 16.3437 -0.468721 16.3438 14.9496 GPRESSAVG: 9832000 -15.3516 -12.8947 -0.343291 -13.7923 12.6914 15.9036 -0.266549 16.9821 14.8151 TIMING: 9832000 CPU: 25806.3, 0.00254643/step Wall: 25806.3, 0.00254643/step, 0.118834 hours remaining, 210.199219 MB of memory in use. ENERGY: 9832000 650.3296 1835.4355 1829.8094 118.1442 -212706.9153 18290.9497 0.0000 0.0000 34377.1790 -155605.0679 297.6059 -189982.2470 -155505.9017 299.2209 41.3577 76.4772 563094.8671 4.0423 4.0517 LDB: ============= START OF LOAD BALANCING ============== 25810.3 LDB: ============== END OF LOAD BALANCING =============== 25810.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25810.3 LDB: ============= START OF LOAD BALANCING ============== 25810.6 LDB: Largest compute 5785 load 0.021457 is 17.9% of average load 0.119806 LDB: Average compute 0.001363 is 1.1% of average load 0.119806 LDB: TIME 25810.6 LOAD: AVG 0.119806 MAX 0.165496 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 25810.6 LOAD: AVG 0.119806 MAX 0.165496 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 25810.6 LOAD: AVG 0.119806 MAX 0.165496 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: ============== END OF LOAD BALANCING =============== 25810.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25810.6 PRESSURE: 9833000 -60.3511 -58.9411 243.407 -58.9412 -65.9788 152.103 243.406 152.102 -223.25 GPRESSURE: 9833000 -37.655 8.89244 231.536 -27.525 -5.36238 110.259 339.413 151.76 -207.304 PRESSAVG: 9833000 29.1924 9.70228 25.4718 9.70229 13.8417 -1.98314 25.4718 -1.98316 -24.6338 GPRESSAVG: 9833000 29.6177 9.55352 25.3708 9.78524 13.6764 -1.82014 25.3349 -2.07508 -24.7847 TIMING: 9833000 CPU: 25808.9, 0.00256416/step Wall: 25808.9, 0.00256416/step, 0.118949 hours remaining, 211.097656 MB of memory in use. ENERGY: 9833000 608.4571 1912.8970 1827.8184 114.9714 -212561.5699 17999.0985 0.0000 0.0000 34395.1691 -155703.1585 297.7616 -190098.3276 -155612.1611 299.3944 -116.5266 -83.4405 562879.9938 6.1334 6.1698 PRESSURE: 9834000 58.3587 25.4097 151.327 25.4096 -33.1722 -123.037 151.327 -123.037 93.4198 GPRESSURE: 9834000 152.655 -58.9785 27.7323 20.3413 -20.6306 -171.081 129.159 -125.594 85.6272 PRESSAVG: 9834000 16.6241 6.24411 27.913 6.24409 -23.2089 -8.74957 27.913 -8.74962 -9.80546 GPRESSAVG: 9834000 16.3746 5.8535 27.9592 6.64566 -23.1458 -8.62317 27.6593 -8.69365 -9.48172 TIMING: 9834000 CPU: 25811.4, 0.00254886/step Wall: 25811.4, 0.00254886/step, 0.117531 hours remaining, 211.300781 MB of memory in use. ENERGY: 9834000 608.1416 1881.4142 1863.8553 110.7634 -212908.6099 18085.2437 0.0000 0.0000 34559.2746 -155799.9170 299.1823 -190359.1916 -155695.5813 299.2710 39.5354 72.5504 560599.7816 -5.4634 -5.4176 PRESSURE: 9835000 44.9839 -26.3503 74.9 -26.3497 -19.1372 248.789 74.8987 248.789 128.398 GPRESSURE: 9835000 39.6201 -118.563 113.911 -32.5639 69.516 230.991 111.264 216.154 143.308 PRESSAVG: 9835000 -3.605 14.7026 7.3781 14.7026 -4.93156 7.06552 7.37811 7.06549 -7.07864 GPRESSAVG: 9835000 -3.81078 14.6754 7.29183 14.4709 -5.07378 6.9326 7.63556 7.10656 -6.92082 TIMING: 9835000 CPU: 25814, 0.00255079/step Wall: 25814, 0.0025508/step, 0.116911 hours remaining, 211.300781 MB of memory in use. ENERGY: 9835000 616.0349 1897.0733 1849.9630 114.5820 -213615.3152 18393.3287 0.0000 0.0000 34607.9793 -156136.3540 299.6039 -190744.3333 -156036.7385 298.3733 51.4149 84.1481 560793.2836 -5.2051 -5.2685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9835000 WRITING COORDINATES TO RESTART FILE AT STEP 9835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9836000 -161.726 -125.44 -136.175 -125.44 -52.0997 47.181 -136.176 47.1804 142.41 GPRESSURE: 9836000 -171.119 -179.708 -37.7795 -23.0331 -8.80799 91.9338 -142.413 -12.1244 214.776 PRESSAVG: 9836000 -9.97595 35.5804 26.436 35.5805 12.3056 -18.3169 26.4359 -18.3169 0.827194 GPRESSAVG: 9836000 -9.91852 36.163 26.6066 35.7066 12.2013 -18.1828 26.1124 -18.1854 0.829478 TIMING: 9836000 CPU: 25817.5, 0.00357302/step Wall: 25817.5, 0.00357302/step, 0.162771 hours remaining, 211.300781 MB of memory in use. ENERGY: 9836000 636.2848 1878.4491 1839.2813 110.0327 -213086.5826 18261.9877 0.0000 0.0000 34406.5849 -155953.9621 297.8604 -190360.5470 -155856.2469 298.0106 -23.8053 11.6164 563813.8138 1.0523 1.0374 LDB: ============= START OF LOAD BALANCING ============== 25821.6 LDB: ============== END OF LOAD BALANCING =============== 25821.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25821.6 LDB: ============= START OF LOAD BALANCING ============== 25821.8 LDB: Largest compute 5830 load 0.020190 is 16.9% of average load 0.119811 LDB: Average compute 0.001363 is 1.1% of average load 0.119811 LDB: TIME 25821.8 LOAD: AVG 0.119811 MAX 0.163348 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 25821.8 LOAD: AVG 0.119811 MAX 0.163348 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 25821.8 LOAD: AVG 0.119811 MAX 0.163348 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25821.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25821.8 PRESSURE: 9837000 191.004 22.1593 13.5799 22.1585 -287.292 -165.256 13.5803 -165.256 -366.784 GPRESSURE: 9837000 210.237 49.9522 49.5985 24.0574 -227.738 -118.303 -15.6498 -169.055 -339.317 PRESSAVG: 9837000 27.9095 -5.08103 22.1655 -5.08106 9.27647 3.44561 22.1654 3.4456 -38.9895 GPRESSAVG: 9837000 27.7216 -4.9966 22.0503 -5.26156 9.38249 3.59777 22.0922 3.0476 -39.1112 TIMING: 9837000 CPU: 25820.1, 0.00256822/step Wall: 25820.1, 0.00256822/step, 0.116283 hours remaining, 210.003906 MB of memory in use. ENERGY: 9837000 627.0782 1889.9806 1848.6646 109.1447 -213054.1692 18132.9136 0.0000 0.0000 34608.8646 -155837.5229 299.6116 -190446.3875 -155745.4266 298.4808 -154.3574 -118.9397 562989.7041 -0.6012 -0.6690 PRESSURE: 9838000 -116.767 102.173 -22.6182 102.173 -215.645 -9.14386 -22.6181 -9.14363 -137.437 GPRESSURE: 9838000 -98.1489 118.812 -32.6291 129.448 -168.235 -66.4516 27.3122 -21.1921 -90.8108 PRESSAVG: 9838000 -3.91 31.6159 22.195 31.6159 4.24688 -14.3775 22.195 -14.3775 14.2012 GPRESSAVG: 9838000 -3.7474 31.3411 22.3621 31.9823 4.18808 -14.5625 22.2045 -14.4113 14.3808 TIMING: 9838000 CPU: 25822.7, 0.00255548/step Wall: 25822.7, 0.00255548/step, 0.114996 hours remaining, 210.207031 MB of memory in use. ENERGY: 9838000 627.0875 1901.5188 1842.0141 110.3633 -212591.9811 17851.4437 0.0000 0.0000 34461.5168 -155798.0370 298.3360 -190259.5538 -155709.2820 298.8981 -156.6165 -119.0648 561687.1584 4.8460 4.9405 PRESSURE: 9839000 149.577 50.0922 119.368 50.0921 -25.1508 -44.5004 119.368 -44.501 -22.1949 GPRESSURE: 9839000 199.387 -20.8863 128.415 87.3389 9.2795 -107.178 53.2309 -4.90916 -8.19737 PRESSAVG: 9839000 56.7804 3.02159 -12.764 3.02159 -56.1702 -33.8201 -12.764 -33.8202 -15.0011 GPRESSAVG: 9839000 56.8252 2.85285 -12.5367 2.45335 -55.9054 -33.555 -13.2664 -33.8414 -15.2034 TIMING: 9839000 CPU: 25825.2, 0.00255338/step Wall: 25825.2, 0.00255338/step, 0.114193 hours remaining, 210.207031 MB of memory in use. ENERGY: 9839000 628.3708 1918.9257 1826.0797 96.1628 -212760.8840 18124.7588 0.0000 0.0000 34568.1173 -155598.4689 299.2588 -190166.5862 -155503.3391 299.6654 34.0771 66.8229 561917.0223 -4.7970 -4.7612 PRESSURE: 9840000 -330.752 7.21126 69.6855 7.21156 42.0042 198.098 69.6869 198.1 69.6404 GPRESSURE: 9840000 -334.782 -39.825 83.9609 2.71542 108.226 215.976 -39.5786 269.717 111.772 PRESSAVG: 9840000 5.0188 16.9953 -6.66715 16.9954 -10.2495 12.6621 -6.66715 12.6622 -1.19712 GPRESSAVG: 9840000 5.12617 16.901 -6.90592 17.1181 -10.4067 13.0448 -6.62523 12.7 -0.691812 TIMING: 9840000 CPU: 25827.8, 0.00254919/step Wall: 25827.8, 0.00254919/step, 0.113297 hours remaining, 210.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9840000 656.8007 1899.6215 1816.8637 101.1839 -212728.3664 18198.9770 0.0000 0.0000 34582.9320 -155471.9876 299.3871 -190054.9196 -155375.6478 299.7024 -73.0358 -38.2615 563264.7497 -2.1426 -1.9908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9840000 WRITING COORDINATES TO RESTART FILE AT STEP 9840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25831.8 LDB: ============== END OF LOAD BALANCING =============== 25831.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25831.8 LDB: ============= START OF LOAD BALANCING ============== 25832.1 LDB: Largest compute 5785 load 0.019861 is 16.6% of average load 0.119805 LDB: Average compute 0.001367 is 1.1% of average load 0.119805 LDB: TIME 25832.1 LOAD: AVG 0.119805 MAX 0.165536 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 25832.1 LOAD: AVG 0.119805 MAX 0.165536 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.215 MB LDB: TIME 25832.1 LOAD: AVG 0.119805 MAX 0.165536 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25832.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25832.1 PRESSURE: 9841000 -302.622 -113.376 172.065 -113.377 -121.479 -118.805 172.065 -118.805 -43.7173 GPRESSURE: 9841000 -283.775 -41.9955 205.13 -98.3156 -106.289 -86.8422 180.509 -119.277 26.9842 PRESSAVG: 9841000 -16.6732 0.779031 1.45689 0.779018 10.3464 13.3976 1.45689 13.3976 11.5542 GPRESSAVG: 9841000 -16.8719 1.07531 1.19001 0.732368 10.6889 13.3824 1.87976 13.0989 11.3892 TIMING: 9841000 CPU: 25830.4, 0.00262429/step Wall: 25830.4, 0.00262429/step, 0.115906 hours remaining, 211.355469 MB of memory in use. ENERGY: 9841000 643.0486 1863.7887 1820.5400 104.8944 -212384.5282 17977.0165 0.0000 0.0000 34543.1337 -155432.1062 299.0426 -189975.2399 -155331.5470 299.6209 -155.9393 -121.0269 562193.7824 1.7425 1.7354 PRESSURE: 9842000 68.1735 -9.86914 -20.528 -9.86995 60.9296 -96.4218 -20.5289 -96.4213 130.962 GPRESSURE: 9842000 126.078 9.60662 -23.2397 0.973662 85.4372 -112.108 -56.4408 -151.432 150.864 PRESSAVG: 9842000 -15.9051 15.8623 -2.13568 15.8623 41.3381 -8.7847 -2.13565 -8.78467 -14.374 GPRESSAVG: 9842000 -16.0028 15.3525 -2.12545 15.978 41.3092 -8.93351 -2.38918 -9.01867 -14.2602 TIMING: 9842000 CPU: 25833, 0.00255594/step Wall: 25833, 0.00255594/step, 0.112178 hours remaining, 211.355469 MB of memory in use. ENERGY: 9842000 656.5263 1909.9441 1818.7876 92.2924 -212972.7643 18360.3592 0.0000 0.0000 34429.8896 -155704.9650 298.0622 -190134.8546 -155610.6530 299.2134 86.6885 120.7934 563341.6766 3.6863 3.6821 PRESSURE: 9843000 -20.8419 39.6115 167.249 39.611 97.0411 -8.61342 167.249 -8.61333 5.92082 GPRESSURE: 9843000 70.0569 46.4907 154.795 83.4842 136.07 30.233 216.7 -20.6401 -17.8404 PRESSAVG: 9843000 47.5106 3.19929 6.06126 3.19931 -8.83949 -17.5507 6.06128 -17.5508 -34.4328 GPRESSAVG: 9843000 47.7574 3.5723 6.56453 3.14582 -9.18334 -17.396 5.97752 -17.7213 -34.5404 TIMING: 9843000 CPU: 25835.5, 0.00255355/step Wall: 25835.5, 0.00255355/step, 0.111363 hours remaining, 211.355469 MB of memory in use. ENERGY: 9843000 620.7318 1870.1554 1839.9417 112.4566 -213118.5822 18363.8572 0.0000 0.0000 34723.8277 -155587.6119 300.6068 -190311.4395 -155493.4260 299.1549 27.3733 62.7623 563954.1661 1.4128 1.3446 PRESSURE: 9844000 -103.589 102.128 -156.435 102.127 166.843 41.8006 -156.435 41.8004 -61.5052 GPRESSURE: 9844000 -110.749 16.8603 -88.2578 96.5154 148.508 50.2639 -141.276 65.1275 53.0021 PRESSAVG: 9844000 0.351693 -18.1929 6.91825 -18.1929 17.2706 3.04257 6.91821 3.0426 -13.0139 GPRESSAVG: 9844000 0.0772744 -18.3163 6.31664 -17.8576 17.3633 3.00841 6.71858 3.38607 -13.0495 TIMING: 9844000 CPU: 25838.1, 0.00255184/step Wall: 25838.1, 0.00255184/step, 0.11058 hours remaining, 211.355469 MB of memory in use. ENERGY: 9844000 661.6932 1850.8796 1832.0380 93.9633 -212892.5768 18094.1634 0.0000 0.0000 34356.9590 -156002.8802 297.4308 -190359.8392 -155904.8623 298.8258 0.5827 30.2537 563085.0123 1.5361 1.4637 LDB: ============= START OF LOAD BALANCING ============== 25842.1 LDB: ============== END OF LOAD BALANCING =============== 25842.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25842.1 LDB: ============= START OF LOAD BALANCING ============== 25842.3 LDB: Largest compute 5785 load 0.020394 is 17.0% of average load 0.119824 LDB: Average compute 0.001365 is 1.1% of average load 0.119824 LDB: TIME 25842.3 LOAD: AVG 0.119824 MAX 0.167466 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 25842.3 LOAD: AVG 0.119824 MAX 0.167466 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 25842.3 LOAD: AVG 0.119824 MAX 0.167466 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 25842.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25842.3 PRESSURE: 9845000 -21.6077 -11.3028 -1.79696 -11.3032 128.407 34.4592 -1.79604 34.4587 -105.576 GPRESSURE: 9845000 -0.133074 -15.0458 -49.5018 -6.42915 158.384 3.05076 35.3364 95.4338 -54.8129 PRESSAVG: 9845000 19.9367 3.84678 -4.78688 3.84675 -23.9622 0.294228 -4.78689 0.294246 -4.24369 GPRESSAVG: 9845000 19.7735 3.82241 -4.58452 3.81186 -23.8573 0.219802 -4.78419 0.50292 -4.16615 TIMING: 9845000 CPU: 25840.6, 0.00256788/step Wall: 25840.6, 0.00256788/step, 0.110561 hours remaining, 210.640625 MB of memory in use. ENERGY: 9845000 639.6948 1902.9094 1832.1041 105.6347 -212801.9830 18236.8825 0.0000 0.0000 34600.4687 -155484.2888 299.5389 -190084.7575 -155395.3789 298.9036 0.4078 34.4792 562785.7213 -2.7564 -2.7500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9845000 WRITING COORDINATES TO RESTART FILE AT STEP 9845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9846000 -160.257 -87.5571 193.923 -87.5572 -227.873 -127.191 193.924 -127.19 -115.801 GPRESSURE: 9846000 -135 -60.0782 233.041 -32.575 -156.018 -116.343 128.403 -153.882 -123.17 PRESSAVG: 9846000 -26.4244 0.541096 3.11362 0.541098 33.2595 -4.43813 3.11362 -4.43808 -10.5397 GPRESSAVG: 9846000 -26.4224 0.327578 3.19557 0.950871 33.1256 -4.52521 3.26909 -4.79154 -10.5176 TIMING: 9846000 CPU: 25843.2, 0.00256809/step Wall: 25843.2, 0.00256809/step, 0.109857 hours remaining, 210.765625 MB of memory in use. ENERGY: 9846000 640.5304 1866.8517 1872.3760 100.7927 -212762.6259 18108.1518 0.0000 0.0000 34769.5340 -155404.3892 301.0025 -190173.9233 -155310.9905 300.1303 -167.9772 -138.0628 564251.6817 -1.2349 -1.2715 PRESSURE: 9847000 130.172 61.524 66.8948 61.5248 159.357 130.112 66.8946 130.112 -132.391 GPRESSURE: 9847000 160.216 35.9538 125.997 17.1212 213.563 129.635 68.3561 90.8675 -118.786 PRESSAVG: 9847000 -15.8829 10.0387 32.3248 10.0387 1.40399 -8.8037 32.3248 -8.80372 19.9393 GPRESSAVG: 9847000 -15.7329 10.3019 32.4176 9.2305 1.19763 -8.87425 32.3853 -8.53175 19.883 TIMING: 9847000 CPU: 25845.7, 0.00254822/step Wall: 25845.7, 0.00254822/step, 0.108299 hours remaining, 210.765625 MB of memory in use. ENERGY: 9847000 634.8711 1870.6449 1839.7936 98.9040 -212836.8045 18255.2751 0.0000 0.0000 34541.7993 -155595.5165 299.0310 -190137.3158 -155493.4726 300.1618 52.3794 84.9978 562442.3473 1.8201 1.7826 PRESSURE: 9848000 -98.5877 47.3563 128.043 47.356 -316.725 98.5413 128.043 98.5409 17.8133 GPRESSURE: 9848000 -89.8386 47.4231 192.549 -99.5076 -218.532 60.1963 99.1382 143.636 -0.676887 PRESSAVG: 9848000 -22.2029 -31.2139 30.7956 -31.2139 12.5277 13.6577 30.7956 13.6577 7.21767 GPRESSAVG: 9848000 -22.5568 -31.0454 30.7533 -31.0606 12.5389 13.5688 30.4574 13.7415 7.22654 TIMING: 9848000 CPU: 25848.3, 0.00255401/step Wall: 25848.3, 0.00255401/step, 0.107836 hours remaining, 210.765625 MB of memory in use. ENERGY: 9848000 636.2550 1908.5796 1864.3207 120.4551 -212680.1952 18015.7804 0.0000 0.0000 34082.7173 -156052.0871 295.0567 -190134.8044 -155964.2994 298.8448 -132.4997 -103.0157 563098.1297 -0.8192 -0.9304 LDB: ============= START OF LOAD BALANCING ============== 25852.3 LDB: ============== END OF LOAD BALANCING =============== 25852.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25852.3 LDB: ============= START OF LOAD BALANCING ============== 25852.6 LDB: Largest compute 5829 load 0.020596 is 17.2% of average load 0.120001 LDB: Average compute 0.001366 is 1.1% of average load 0.120001 LDB: TIME 25852.6 LOAD: AVG 0.120001 MAX 0.166599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.438 MB LDB: TIME 25852.6 LOAD: AVG 0.120001 MAX 0.166599 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 25852.6 LOAD: AVG 0.120001 MAX 0.166599 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: ============== END OF LOAD BALANCING =============== 25852.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25852.6 PRESSURE: 9849000 -148.843 65.5855 -9.25598 65.585 -63.3983 29.1949 -9.25643 29.1962 -204.435 GPRESSURE: 9849000 -113.106 163.285 5.45286 -17.5255 -80.9369 -16.1234 -12.2148 48.6196 -112.012 PRESSAVG: 9849000 -0.351238 17.9102 24.4511 17.9102 9.17436 15.8873 24.4511 15.8873 -22.7224 GPRESSAVG: 9849000 -0.666755 17.8825 24.1148 17.9871 9.33854 15.8364 24.6342 15.6165 -22.7476 TIMING: 9849000 CPU: 25850.9, 0.0025685/step Wall: 25850.9, 0.0025685/step, 0.107734 hours remaining, 210.312500 MB of memory in use. ENERGY: 9849000 605.7153 1846.7305 1847.6379 110.1979 -212868.1129 17930.1613 0.0000 0.0000 34475.9572 -156051.7129 298.4610 -190527.6701 -155956.7727 298.2140 -138.8922 -102.0185 561963.7134 -4.6331 -4.6919 PRESSURE: 9850000 -230.376 13.1063 80.5611 13.1052 -183.041 182.773 80.5603 182.774 92.5821 GPRESSURE: 9850000 -175.781 66.4306 55.5232 0.110431 -174.523 224.818 111.123 143.064 128.738 PRESSAVG: 9850000 -4.10453 -6.90892 -6.57422 -6.90893 -17.5997 27.8309 -6.57423 27.831 30.1649 GPRESSAVG: 9850000 -3.78266 -6.4761 -6.71631 -7.06891 -17.5963 27.6456 -6.63015 28.0072 29.9236 TIMING: 9850000 CPU: 25853.4, 0.00255527/step Wall: 25853.4, 0.00255527/step, 0.106469 hours remaining, 210.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9850000 695.2025 1840.0310 1850.3434 106.5405 -213140.2320 18179.5555 0.0000 0.0000 34788.2182 -155680.3409 301.1643 -190468.5591 -155585.3989 298.9704 -106.9449 -73.8554 562258.7236 2.8202 2.8482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9850000 WRITING COORDINATES TO RESTART FILE AT STEP 9850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9851000 -90.9033 -49.6681 183.031 -49.6676 -204.384 110.74 183.03 110.74 -196.038 GPRESSURE: 9851000 -34.678 17.4364 54.2371 -69.2585 -182.507 241.46 216.735 116.538 -167.53 PRESSAVG: 9851000 28.7516 -3.78466 25.4382 -3.78465 -10.0063 47.1416 25.4383 47.1416 -6.40777 GPRESSAVG: 9851000 28.5903 -4.21667 25.4421 -3.3079 -9.8753 47.3756 25.6405 46.8866 -6.29362 TIMING: 9851000 CPU: 25856, 0.00262434/step Wall: 25856, 0.00262434/step, 0.108619 hours remaining, 210.312500 MB of memory in use. ENERGY: 9851000 659.6573 1916.3118 1823.3887 115.1855 -212669.4900 17973.6825 0.0000 0.0000 34588.9174 -155592.3468 299.4389 -190181.2643 -155503.0687 299.6399 -163.7749 -128.2383 562691.5183 4.1125 4.1405 PRESSURE: 9852000 175.481 -87.0853 8.76747 -87.0852 31.0094 115.427 8.76794 115.428 83.4436 GPRESSURE: 9852000 173.264 -6.47352 37.6842 -33.8763 72.1129 110.895 7.01544 93.5007 140.77 PRESSAVG: 9852000 -6.32651 1.79621 -2.15191 1.79622 -9.57654 26.8789 -2.15192 26.879 18.7332 GPRESSAVG: 9852000 -6.67612 1.9246 -1.80676 1.56462 -9.41949 26.8667 -2.04127 26.7913 18.8695 TIMING: 9852000 CPU: 25858.6, 0.00254746/step Wall: 25858.6, 0.00254746/step, 0.104729 hours remaining, 210.312500 MB of memory in use. ENERGY: 9852000 673.8150 1871.3639 1850.7581 116.1008 -213299.5412 18543.4341 0.0000 0.0000 34447.5887 -155796.4806 298.2154 -190244.0693 -155706.0266 298.9778 96.6448 128.7157 561745.4499 0.9434 0.9246 LDB: ============= START OF LOAD BALANCING ============== 25862.6 LDB: ============== END OF LOAD BALANCING =============== 25862.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25862.6 LDB: ============= START OF LOAD BALANCING ============== 25862.9 LDB: Largest compute 5785 load 0.021118 is 17.6% of average load 0.119811 LDB: Average compute 0.001357 is 1.1% of average load 0.119811 LDB: TIME 25862.9 LOAD: AVG 0.119811 MAX 0.169011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.062 MB LDB: TIME 25862.9 LOAD: AVG 0.119811 MAX 0.169011 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: TIME 25862.9 LOAD: AVG 0.119811 MAX 0.169011 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: ============== END OF LOAD BALANCING =============== 25862.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25862.9 PRESSURE: 9853000 70.8355 -277.54 -57.2246 -277.54 -18.2427 221.071 -57.224 221.072 -376.202 GPRESSURE: 9853000 113.189 -362.311 -179.302 -260.601 22.2827 143.785 -49.1728 249.089 -370.842 PRESSAVG: 9853000 26.4187 1.99436 14.5514 1.99432 -5.53069 -27.9229 14.5514 -27.9229 -4.38848 GPRESSAVG: 9853000 26.7558 1.59274 14.3687 1.91679 -5.75327 -28.4604 14.2626 -27.8282 -4.39565 TIMING: 9853000 CPU: 25861.2, 0.00256526/step Wall: 25861.2, 0.00256526/step, 0.104748 hours remaining, 211.343750 MB of memory in use. ENERGY: 9853000 663.9149 1888.2672 1863.8032 105.9840 -212815.1004 17992.0460 0.0000 0.0000 34681.4087 -155619.6765 300.2396 -190301.0851 -155530.5683 299.6011 -107.8696 -78.4569 560798.4389 5.4998 5.5356 PRESSURE: 9854000 -49.5447 -147.888 90.0125 -147.889 84.7361 -100.41 90.0122 -100.41 -43.9293 GPRESSURE: 9854000 28.1992 -130.453 118.109 -160.158 56.3655 -44.3861 39.0068 -118.53 8.52236 PRESSAVG: 9854000 15.5369 8.01428 -19.5222 8.01427 8.93368 -37.2464 -19.5222 -37.2464 -23.9782 GPRESSAVG: 9854000 15.8411 7.97215 -19.6685 8.39611 8.75862 -36.9019 -19.007 -37.3865 -23.8988 TIMING: 9854000 CPU: 25863.7, 0.00255444/step Wall: 25863.7, 0.00255444/step, 0.103597 hours remaining, 211.546875 MB of memory in use. ENERGY: 9854000 600.9685 1884.3307 1848.2893 117.1552 -212886.3451 18137.9512 0.0000 0.0000 34685.2785 -155612.3716 300.2731 -190297.6501 -155523.9643 299.1819 -2.9126 31.0290 562962.1489 0.1641 0.2336 PRESSURE: 9855000 69.5877 -64.7687 26.0472 -64.7692 -41.5606 -131.801 26.0469 -131.8 94.7092 GPRESSURE: 9855000 116.112 -107.872 132.645 -24.7721 -20.4259 -111.994 53.8489 -149.645 110.19 PRESSAVG: 9855000 56.6212 -16.1472 -19.9865 -16.1472 -19.1748 -14.5591 -19.9865 -14.5592 -44.7592 GPRESSAVG: 9855000 56.5583 -15.9357 -19.8213 -16.2934 -19.0293 -14.7146 -20.3628 -14.7501 -44.8546 TIMING: 9855000 CPU: 25866.3, 0.00254415/step Wall: 25866.3, 0.00254415/step, 0.102473 hours remaining, 211.546875 MB of memory in use. ENERGY: 9855000 653.1450 1883.6229 1852.5919 109.7485 -212965.2819 18236.2410 0.0000 0.0000 34585.3724 -155644.5602 299.4082 -190229.9327 -155544.5545 299.4494 40.9121 68.6252 562841.1984 -2.4376 -2.4418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9855000 WRITING COORDINATES TO RESTART FILE AT STEP 9855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9856000 5.47425 105.733 169.549 105.733 -317.11 38.1253 169.55 38.1251 -169.471 GPRESSURE: 9856000 73.772 119.478 170.942 12.3013 -289.592 33.9467 140.466 91.8565 -165.706 PRESSAVG: 9856000 26.4066 -9.31326 12.5842 -9.31324 -24.2311 -5.1913 12.5842 -5.19132 -17.7333 GPRESSAVG: 9856000 26.2393 -9.51487 12.5133 -8.68586 -23.8531 -4.90573 12.9398 -5.1445 -17.8941 TIMING: 9856000 CPU: 25868.8, 0.0025733/step Wall: 25868.8, 0.0025733/step, 0.102932 hours remaining, 211.671875 MB of memory in use. ENERGY: 9856000 623.6799 1892.1315 1827.7203 109.8367 -212326.0814 17858.0257 0.0000 0.0000 34612.6719 -155402.0154 299.6446 -190014.6873 -155311.2425 299.3319 -160.3689 -127.1751 564236.5119 -5.1859 -5.1693 LDB: ============= START OF LOAD BALANCING ============== 25872.8 LDB: ============== END OF LOAD BALANCING =============== 25872.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25872.8 LDB: ============= START OF LOAD BALANCING ============== 25873.1 LDB: Largest compute 5829 load 0.021737 is 18.1% of average load 0.119829 LDB: Average compute 0.001359 is 1.1% of average load 0.119829 LDB: TIME 25873.1 LOAD: AVG 0.119829 MAX 0.164665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.859 MB LDB: TIME 25873.1 LOAD: AVG 0.119829 MAX 0.164665 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.938 MB LDB: TIME 25873.1 LOAD: AVG 0.119829 MAX 0.164665 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.938 MB LDB: ============== END OF LOAD BALANCING =============== 25873.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25873.1 PRESSURE: 9857000 -112.131 -91.0301 -79.3872 -91.0294 -196.026 -39.1969 -79.3878 -39.1971 -203.149 GPRESSURE: 9857000 -28.8974 -74.1336 -150.744 -56.3779 -186.619 -74.6236 -65.9855 -40.3965 -203.404 PRESSAVG: 9857000 -2.54887 8.03688 11.5887 8.03693 26.2858 30.8394 11.5887 30.8394 -12.2088 GPRESSAVG: 9857000 -2.24293 7.88052 11.397 8.04981 26.0927 30.2684 11.562 30.9526 -12.3166 TIMING: 9857000 CPU: 25871.4, 0.00256595/step Wall: 25871.4, 0.00256595/step, 0.101925 hours remaining, 211.414062 MB of memory in use. ENERGY: 9857000 647.0152 1848.2739 1846.7869 107.4045 -212135.8491 17842.2953 0.0000 0.0000 34649.7082 -155194.3650 299.9652 -189844.0732 -155095.7150 300.8391 -170.4355 -139.6403 564345.3497 3.8427 3.8444 PRESSURE: 9858000 138.891 45.2833 45.5019 45.2831 0.531082 73.4152 45.5033 73.417 135.439 GPRESSURE: 9858000 144.177 63.8986 70.0319 79.0791 92.4285 92.7736 1.56624 33.5239 125.876 PRESSAVG: 9858000 -9.84276 10.9604 -5.90009 10.9604 25.3374 17.2623 -5.90007 17.2623 -0.37653 GPRESSAVG: 9858000 -10.0456 11.0919 -5.61971 10.8964 25.5252 17.9775 -6.1748 16.722 -0.257593 TIMING: 9858000 CPU: 25873.9, 0.00255551/step Wall: 25873.9, 0.00255551/step, 0.1008 hours remaining, 211.414062 MB of memory in use. ENERGY: 9858000 651.9832 1852.1968 1799.1738 91.7227 -212875.7482 18313.2769 0.0000 0.0000 34592.4414 -155574.9534 299.4694 -190167.3948 -155483.5771 300.2010 91.6205 120.8271 560835.6896 5.0394 5.0740 PRESSURE: 9859000 -46.5155 141.47 -61.7048 141.469 -55.6565 96.6535 -61.7036 96.6541 110.049 GPRESSURE: 9859000 33.354 168.743 -89.6358 101.487 -39.4045 82.013 -89.8446 89.6653 119.427 PRESSAVG: 9859000 31.4976 2.92754 -22.51 2.92755 -22.9936 15.1021 -22.51 15.1021 -4.67048 GPRESSAVG: 9859000 31.6661 2.99559 -22.9305 2.73494 -23.1084 14.6071 -22.2243 15.3901 -4.83459 TIMING: 9859000 CPU: 25876.5, 0.00255915/step Wall: 25876.5, 0.00255915/step, 0.100233 hours remaining, 211.414062 MB of memory in use. ENERGY: 9859000 627.4811 1876.1955 1833.1155 99.1915 -212830.3655 18139.5285 0.0000 0.0000 34458.8295 -155796.0239 298.3127 -190254.8534 -155702.2321 299.3981 2.6258 37.7920 561214.4784 1.2779 1.2410 PRESSURE: 9860000 -279.554 -116.315 9.32669 -116.316 28.1089 -189.949 9.32648 -189.948 -8.78906 GPRESSURE: 9860000 -180.319 -142.55 26.7583 -78.9453 3.09426 -157.695 -97.725 -110.312 15.6081 PRESSAVG: 9860000 17.6289 -2.16248 21.9338 -2.16252 -49.8361 -1.42562 21.9338 -1.4256 22.4374 GPRESSAVG: 9860000 17.2974 -2.07396 21.8901 -1.87451 -49.4405 -1.01463 21.9344 -1.65505 22.6452 TIMING: 9860000 CPU: 25879.1, 0.00255081/step Wall: 25879.1, 0.00255081/step, 0.099198 hours remaining, 211.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9860000 640.4812 1907.1397 1821.0181 113.7918 -212627.2268 18029.1960 0.0000 0.0000 34577.9611 -155537.6388 299.3441 -190115.5999 -155442.7365 299.4947 -86.7447 -53.8721 562071.8454 -3.2566 -3.1660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9860000 WRITING COORDINATES TO RESTART FILE AT STEP 9860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25883.1 LDB: ============== END OF LOAD BALANCING =============== 25883.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25883.1 LDB: ============= START OF LOAD BALANCING ============== 25883.3 LDB: Largest compute 5829 load 0.022311 is 18.6% of average load 0.119788 LDB: Average compute 0.001358 is 1.1% of average load 0.119788 LDB: TIME 25883.4 LOAD: AVG 0.119788 MAX 0.165126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.445 MB LDB: TIME 25883.4 LOAD: AVG 0.119788 MAX 0.165126 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: TIME 25883.4 LOAD: AVG 0.119788 MAX 0.165126 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: ============== END OF LOAD BALANCING =============== 25883.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25883.4 PRESSURE: 9861000 -67.8882 -215.445 -49.6719 -215.445 -205.461 50.2781 -49.6727 50.2777 73.3409 GPRESSURE: 9861000 17.2711 -108.156 -95.9575 -233.458 -183.591 16.4102 -25.5657 87.7828 65.6423 PRESSAVG: 9861000 14.241 -20.2534 0.228941 -20.2534 -7.61737 2.85079 0.228962 2.85082 6.78697 GPRESSAVG: 9861000 14.4635 -20.7827 0.394942 -20.0824 -7.78135 2.74702 0.200648 2.9826 6.52573 TIMING: 9861000 CPU: 25881.6, 0.00258433/step Wall: 25881.6, 0.00258433/step, 0.0997838 hours remaining, 210.195312 MB of memory in use. ENERGY: 9861000 634.5354 1863.9037 1819.0035 110.9866 -212577.4140 18104.3772 0.0000 0.0000 34671.8921 -155372.7157 300.1572 -190044.6078 -155274.3073 300.1926 -66.6695 -33.5593 562725.5833 4.4702 4.4026 PRESSURE: 9862000 95.9315 -4.28179 -49.1634 -4.28112 58.5521 -44.8455 -49.164 -44.8458 -18.4682 GPRESSURE: 9862000 125.458 70.6715 -63.8594 -60.0226 92.8973 -32.7282 6.749 -139.756 25.066 PRESSAVG: 9862000 -7.43387 -13.6734 -6.62469 -13.6734 -48.5421 13.4183 -6.62466 13.4182 63.1757 GPRESSAVG: 9862000 -7.7583 -13.4418 -6.61628 -14.0391 -48.4077 13.5671 -6.26923 13.1524 63.2097 TIMING: 9862000 CPU: 25884.2, 0.00255397/step Wall: 25884.2, 0.00255397/step, 0.0979024 hours remaining, 210.195312 MB of memory in use. ENERGY: 9862000 631.2313 2009.6642 1844.1076 119.8045 -212973.0530 18257.3982 0.0000 0.0000 34768.8495 -155341.9978 300.9966 -190110.8472 -155247.1174 300.5772 45.3384 81.1404 561186.8215 2.3999 2.3479 PRESSURE: 9863000 -213.437 11.5472 5.22682 11.5463 106.868 89.9331 5.22659 89.9337 -189.925 GPRESSURE: 9863000 -173.196 -55.5616 -17.2415 -33.0498 120.725 102.219 -91.4162 59.7386 -144.549 PRESSAVG: 9863000 21.9228 1.42746 16.4784 1.42745 -39.0699 -25.7163 16.4784 -25.7162 20.5158 GPRESSAVG: 9863000 21.8833 1.47681 16.6979 1.59752 -39.2518 -25.9254 16.2335 -25.2026 20.6721 TIMING: 9863000 CPU: 25886.7, 0.00254545/step Wall: 25886.7, 0.00254545/step, 0.0968686 hours remaining, 210.195312 MB of memory in use. ENERGY: 9863000 625.8725 1881.8887 1845.1525 110.4548 -212643.5857 17850.9310 0.0000 0.0000 34750.7131 -155578.5731 300.8396 -190329.2862 -155483.9503 299.8151 -98.8312 -65.6735 562186.2433 1.1229 1.1012 PRESSURE: 9864000 204.412 -71.7834 -106.442 -71.7842 1.36665 -52.2759 -106.442 -52.2759 16.7914 GPRESSURE: 9864000 189.177 -67.7006 3.00372 -128.839 65.9405 39.3904 -61.1106 -83.0505 74.4131 PRESSAVG: 9864000 -1.34092 2.38726 -2.62713 2.38727 25.7133 9.86597 -2.6271 9.86594 -23.4135 GPRESSAVG: 9864000 -1.36131 2.10335 -2.53634 2.26102 26.0907 10.5289 -2.62411 9.70656 -23.6806 TIMING: 9864000 CPU: 25889.3, 0.00254888/step Wall: 25889.3, 0.00254888/step, 0.096291 hours remaining, 210.195312 MB of memory in use. ENERGY: 9864000 637.6027 1920.5062 1842.7982 98.9116 -213058.4579 18108.2505 0.0000 0.0000 34557.3722 -155893.0165 299.1658 -190450.3887 -155802.3324 298.9718 74.1899 109.8435 560986.2482 0.3196 0.3496 LDB: ============= START OF LOAD BALANCING ============== 25893.3 LDB: ============== END OF LOAD BALANCING =============== 25893.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25893.3 LDB: ============= START OF LOAD BALANCING ============== 25893.6 LDB: Largest compute 5829 load 0.021385 is 17.9% of average load 0.119792 LDB: Average compute 0.001358 is 1.1% of average load 0.119792 LDB: TIME 25893.6 LOAD: AVG 0.119792 MAX 0.165928 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 25893.6 LOAD: AVG 0.119792 MAX 0.165928 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 25893.6 LOAD: AVG 0.119792 MAX 0.165928 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25893.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25893.6 PRESSURE: 9865000 36.6461 49.7572 180.439 49.7562 100.253 -123.202 180.439 -123.204 2.87774 GPRESSURE: 9865000 87.5828 68.7176 122.027 4.0787 170.056 -133.69 204.536 -137.3 -21.8784 PRESSAVG: 9865000 -18.4329 -16.1196 0.522281 -16.1196 -4.42307 -12.1117 0.52227 -12.1117 41.0114 GPRESSAVG: 9865000 -18.1321 -15.5981 0.39351 -16.3988 -4.63432 -12.5353 0.785234 -11.8934 41.0269 TIMING: 9865000 CPU: 25891.9, 0.0025677/step Wall: 25891.9, 0.0025677/step, 0.0962888 hours remaining, 210.710938 MB of memory in use. ENERGY: 9865000 632.7365 1886.6836 1850.2011 99.3961 -212521.4202 18097.5061 0.0000 0.0000 34566.8664 -155388.0304 299.2480 -189954.8968 -155297.4937 299.7786 46.5923 78.5869 562409.2492 6.0518 6.0868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9865000 WRITING COORDINATES TO RESTART FILE AT STEP 9865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9866000 95.5864 -29.4157 97.7952 -29.415 176.426 160.824 97.7952 160.825 326.024 GPRESSURE: 9866000 194.671 -29.8048 65.6456 -95.3726 151.148 72.8171 80.8008 163.153 335.06 PRESSAVG: 9866000 -4.64731 10.9585 7.12436 10.9585 -6.41254 17.6573 7.12435 17.6573 -5.96173 GPRESSAVG: 9866000 -4.72303 10.9842 7.06974 10.8414 -6.6448 17.555 7.18674 17.5281 -5.92671 TIMING: 9866000 CPU: 25894.8, 0.0029271/step Wall: 25894.8, 0.0029271/step, 0.108953 hours remaining, 210.910156 MB of memory in use. ENERGY: 9866000 645.4127 1924.3972 1850.7830 105.6293 -212605.8582 18150.5986 0.0000 0.0000 34669.6795 -155259.3578 300.1381 -189929.0373 -155162.2084 300.3482 199.3455 226.9597 560804.6168 -5.6739 -5.7648 PRESSURE: 9867000 -72.8992 26.6762 -73.0749 26.6768 -222.074 21.6588 -73.075 21.6584 -203.983 GPRESSURE: 9867000 -30.4362 5.17929 -71.6272 145.122 -150.895 77.9668 -45.3754 -25.7164 -222.071 PRESSAVG: 9867000 -14.9934 -2.8644 -14.6465 -2.86441 6.83919 -1.75922 -14.6465 -1.75919 7.40272 GPRESSAVG: 9867000 -15.2319 -2.96011 -14.7568 -2.45549 7.06837 -1.75951 -14.6505 -1.85928 7.44233 TIMING: 9867000 CPU: 25897.3, 0.00255219/step Wall: 25897.3, 0.00255219/step, 0.0942892 hours remaining, 210.910156 MB of memory in use. ENERGY: 9867000 628.4739 1840.3800 1825.5496 113.3020 -212331.6502 17876.8709 0.0000 0.0000 34616.9111 -155430.1627 299.6813 -190047.0737 -155334.1392 300.3497 -166.3187 -134.4675 563389.6762 -0.2505 -0.2404 PRESSURE: 9868000 -155.706 -32.6187 -7.99986 -32.6194 -45.1727 70.384 -8.00061 70.3837 -310.908 GPRESSURE: 9868000 -99.3158 -59.2269 19.8676 -35.5947 -81.6431 56.8895 -7.51151 156.441 -232.132 PRESSAVG: 9868000 -8.65094 -16.4768 -23.4519 -16.4767 7.82767 16.9826 -23.4519 16.9825 -9.6071 GPRESSAVG: 9868000 -8.57404 -16.8615 -23.1325 -16.6095 7.75429 16.9637 -23.943 17.1527 -9.68163 TIMING: 9868000 CPU: 25899.9, 0.00255469/step Wall: 25899.9, 0.00255469/step, 0.0936719 hours remaining, 210.910156 MB of memory in use. ENERGY: 9868000 635.5349 1874.1913 1816.7821 102.6653 -212342.4628 17858.4877 0.0000 0.0000 34696.1558 -155358.6456 300.3673 -190054.8014 -155268.4668 299.7489 -170.5957 -137.6970 563514.4366 -3.4768 -3.5005 LDB: ============= START OF LOAD BALANCING ============== 25903.9 LDB: ============== END OF LOAD BALANCING =============== 25903.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25903.9 LDB: ============= START OF LOAD BALANCING ============== 25904.2 LDB: Largest compute 5829 load 0.022501 is 18.8% of average load 0.119824 LDB: Average compute 0.001361 is 1.1% of average load 0.119824 LDB: TIME 25904.2 LOAD: AVG 0.119824 MAX 0.166283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 25904.2 LOAD: AVG 0.119824 MAX 0.166283 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 25904.2 LOAD: AVG 0.119824 MAX 0.166283 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: ============== END OF LOAD BALANCING =============== 25904.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25904.2 PRESSURE: 9869000 -212.348 -77.054 -47.8675 -77.0549 165.507 -52.0098 -47.8688 -52.0093 -67.7756 GPRESSURE: 9869000 -129.093 -30.1277 -42.9922 8.70584 182.952 -66.782 -32.9724 -31.823 -61.8403 PRESSAVG: 9869000 35.1037 -12.2519 -27.0272 -12.2519 12.9847 -6.74535 -27.0271 -6.74532 -28.6142 GPRESSAVG: 9869000 35.191 -12.2234 -27.2119 -12.0477 13.0884 -6.60048 -26.5179 -6.75282 -28.9868 TIMING: 9869000 CPU: 25902.5, 0.00256644/step Wall: 25902.5, 0.00256644/step, 0.0933899 hours remaining, 211.097656 MB of memory in use. ENERGY: 9869000 659.9109 1893.5903 1823.8208 107.2217 -212752.1693 18235.8895 0.0000 0.0000 34704.1350 -155327.6009 300.4364 -190031.7359 -155226.4685 300.5034 -38.2055 -2.6603 563397.7564 6.4914 6.4309 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9870000 WRITING COORDINATES TO RESTART FILE AT STEP 9870000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9870000 33.2112 137.086 89.2287 137.086 -80.679 71.937 89.2296 71.9372 7.52212 GPRESSURE: 9870000 108.431 187.382 162.333 96.1082 -114.244 7.8382 98.5031 85.1622 70.5822 PRESSAVG: 9870000 -46.1316 -14.1838 14.1051 -14.1838 -5.14357 19.0969 14.1051 19.0969 31.7538 GPRESSAVG: 9870000 -46.2749 -14.2322 13.9513 -14.2958 -5.2627 19.2 14.2826 18.6896 32.0928 TIMING: 9870000 CPU: 25905, 0.00256343/step Wall: 25905, 0.00256343/step, 0.0925684 hours remaining, 211.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9870000 641.2038 1882.3106 1837.7432 109.6675 -212879.5580 18060.7267 0.0000 0.0000 34872.6413 -155475.2649 301.8951 -190347.9062 -155380.3233 300.1812 -13.3152 21.5897 561117.3473 -6.5071 -6.4816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9870000 WRITING VELOCITIES TO RESTART FILE AT STEP 9870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9871000 -58.2689 -63.3967 -6.9471 -63.3956 -301.301 103.293 -6.94625 103.293 -261.427 GPRESSURE: 9871000 -60.1574 -129.659 -63.6015 -87.0235 -250.79 95.5618 43.2964 110.697 -216.6 PRESSAVG: 9871000 -4.93215 -3.05769 10.49 -3.05763 -13.1117 -6.17542 10.49 -6.17548 32.2599 GPRESSAVG: 9871000 -4.71575 -2.77591 10.6082 -2.83936 -13.1017 -6.17367 10.483 -5.95767 31.8999 TIMING: 9871000 CPU: 25907.6, 0.00255629/step Wall: 25907.6, 0.00255629/step, 0.0916006 hours remaining, 211.371094 MB of memory in use. ENERGY: 9871000 669.8008 1865.1793 1816.9741 108.1451 -212705.4055 17966.9079 0.0000 0.0000 34483.9302 -155794.4681 298.5300 -190278.3982 -155708.8574 299.2812 -206.9989 -175.8491 562981.2871 4.7387 4.6941 PRESSURE: 9872000 -191.27 -263.137 -29.0608 -263.137 -92.8057 -86.0686 -29.0628 -86.0686 -88.8021 GPRESSURE: 9872000 -227.566 -326.248 12.2835 -237.651 0.70183 -95.1285 -124.855 -70.5466 -48.1842 PRESSAVG: 9872000 -1.00036 8.83495 -0.0763968 8.83494 5.5484 9.87999 -0.076399 9.87998 3.33062 GPRESSAVG: 9872000 -0.896231 8.5847 -0.600521 9.11341 5.41913 10.0919 -0.0248006 9.97564 3.31685 TIMING: 9872000 CPU: 25910.1, 0.00254678/step Wall: 25910.1, 0.00254678/step, 0.090552 hours remaining, 211.371094 MB of memory in use. ENERGY: 9872000 671.3089 1842.8005 1835.9570 114.3882 -212707.0411 18012.5450 0.0000 0.0000 34606.0339 -155624.0078 299.5871 -190230.0416 -155532.7001 299.1271 -124.2925 -91.6828 563042.0483 2.6262 2.6132 LDB: ============= START OF LOAD BALANCING ============== 25914.1 LDB: ============== END OF LOAD BALANCING =============== 25914.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25914.1 LDB: ============= START OF LOAD BALANCING ============== 25914.4 LDB: Largest compute 5797 load 0.021039 is 17.6% of average load 0.119800 LDB: Average compute 0.001364 is 1.1% of average load 0.119800 LDB: TIME 25914.4 LOAD: AVG 0.1198 MAX 0.163266 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 25914.4 LOAD: AVG 0.1198 MAX 0.163266 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 25914.4 LOAD: AVG 0.1198 MAX 0.163266 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: ============== END OF LOAD BALANCING =============== 25914.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25914.4 PRESSURE: 9873000 121.681 52.3286 134.65 52.3283 91.8771 -60.2777 134.649 -60.2756 -54.6159 GPRESSURE: 9873000 157.124 33.0287 110.72 98.0412 88.985 -126.614 215.203 -112.674 28.1186 PRESSAVG: 9873000 -3.79553 15.4579 8.38852 15.4579 -1.0176 3.74133 8.38856 3.74131 4.93236 GPRESSAVG: 9873000 -3.97877 15.1704 8.66937 15.3783 -1.05004 3.42126 8.27918 3.85241 5.242 TIMING: 9873000 CPU: 25912.7, 0.00256202/step Wall: 25912.7, 0.00256202/step, 0.0903822 hours remaining, 212.183594 MB of memory in use. ENERGY: 9873000 665.5460 1933.7676 1860.9179 112.0514 -212876.1487 18368.7951 0.0000 0.0000 34497.6965 -155437.3743 298.6492 -189935.0707 -155344.3486 300.4353 52.9806 91.4093 563350.0642 0.0397 0.0711 PRESSURE: 9874000 -204.621 40.5132 94.6095 40.5134 -47.3149 -13.056 94.61 -13.0569 -189.232 GPRESSURE: 9874000 -174.491 -99.4555 118.291 126.401 -54.3783 -95.1467 75.7883 1.33551 -112.922 PRESSAVG: 9874000 12.7887 -0.1786 2.52307 -0.178586 -49.9851 -14.72 2.52307 -14.72 29.6943 GPRESSAVG: 9874000 12.5431 -0.0418892 2.44634 -0.438624 -49.9341 -14.6894 2.27487 -14.41 29.7813 TIMING: 9874000 CPU: 25915.2, 0.00254691/step Wall: 25915.2, 0.00254691/step, 0.0891417 hours remaining, 212.183594 MB of memory in use. ENERGY: 9874000 658.1604 1844.6645 1846.6854 112.7126 -212964.0529 18093.7780 0.0000 0.0000 34543.2707 -155864.7813 299.0437 -190408.0520 -155769.1979 299.2227 -147.0558 -113.9303 561501.3895 -2.5007 -2.5366 PRESSURE: 9875000 -131.792 -18.0481 -77.4474 -18.0478 45.2085 18.5413 -77.4469 18.5421 83.8981 GPRESSURE: 9875000 -75.594 30.2089 -49.9574 -96.7535 67.3289 -17.6396 -54.72 18.3196 114.092 PRESSAVG: 9875000 -17.8996 -11.0983 0.81192 -11.0983 -9.99558 0.606542 0.811932 0.606582 27.5926 GPRESSAVG: 9875000 -17.5873 -10.8313 0.294515 -10.8279 -9.90773 1.20169 1.43554 0.0713432 27.4698 TIMING: 9875000 CPU: 25917.8, 0.00255413/step Wall: 25917.8, 0.00255413/step, 0.0886851 hours remaining, 212.183594 MB of memory in use. ENERGY: 9875000 652.9600 1901.3713 1835.3224 101.3520 -213054.6869 18208.5882 0.0000 0.0000 34623.7535 -155731.3395 299.7405 -190355.0930 -155638.9239 298.7152 -0.8951 35.2757 561358.3878 -0.1009 -0.0084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9875000 WRITING COORDINATES TO RESTART FILE AT STEP 9875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9876000 -39.9399 42.4163 -53.1784 42.4167 -98.5889 23.6294 -53.1779 23.6317 -264.141 GPRESSURE: 9876000 41.8686 29.6912 -46.1151 29.0179 -144.03 73.4419 -55.8936 86.4056 -207.85 PRESSAVG: 9876000 -17.4616 20.5047 -33.4735 20.5047 15.6963 8.00078 -33.4734 8.00076 20.4356 GPRESSAVG: 9876000 -17.4149 20.1569 -33.1957 20.113 15.5497 7.82103 -33.498 8.03803 20.58 TIMING: 9876000 CPU: 25920.4, 0.00257163/step Wall: 25920.4, 0.00257163/step, 0.0885784 hours remaining, 212.183594 MB of memory in use. ENERGY: 9876000 629.8266 1864.1227 1857.1350 114.6638 -213139.7184 18036.9994 0.0000 0.0000 34732.2090 -155904.7619 300.6794 -190636.9709 -155808.9913 299.1440 -134.2232 -103.3370 562814.1860 6.2234 6.2383 LDB: ============= START OF LOAD BALANCING ============== 25924.4 LDB: ============== END OF LOAD BALANCING =============== 25924.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25924.4 LDB: ============= START OF LOAD BALANCING ============== 25924.6 LDB: Largest compute 5785 load 0.021813 is 18.2% of average load 0.119786 LDB: Average compute 0.001364 is 1.1% of average load 0.119786 LDB: TIME 25924.6 LOAD: AVG 0.119786 MAX 0.168209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.363 MB LDB: TIME 25924.6 LOAD: AVG 0.119786 MAX 0.168209 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: TIME 25924.6 LOAD: AVG 0.119786 MAX 0.168209 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: ============== END OF LOAD BALANCING =============== 25924.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25924.6 PRESSURE: 9877000 95.458 -63.5734 5.47812 -63.5749 -69.0917 147.054 5.4776 147.054 239.293 GPRESSURE: 9877000 128.016 -58.4562 10.8835 -33.6966 -17.9835 208.802 52.8803 92.5531 257.563 PRESSAVG: 9877000 47.2609 -9.30753 -20.6001 -9.30754 -1.6949 -5.26513 -20.6001 -5.26514 -53.5554 GPRESSAVG: 9877000 47.1382 -9.42777 -20.3963 -9.01771 -1.44491 -5.33896 -20.4121 -5.455 -53.6111 TIMING: 9877000 CPU: 25922.9, 0.00257221/step Wall: 25922.9, 0.00257221/step, 0.0878839 hours remaining, 211.156250 MB of memory in use. ENERGY: 9877000 671.9347 1888.3460 1827.7594 112.6488 -213460.3603 18390.3207 0.0000 0.0000 34422.0710 -156147.2798 297.9945 -190569.3508 -156054.5023 298.4153 88.5530 122.5319 560786.6805 -2.6631 -2.6392 PRESSURE: 9878000 111.573 64.5523 -47.7427 64.5527 -127.59 143.84 -47.7435 143.841 -169.552 GPRESSURE: 9878000 98.5091 96.6414 15.0256 26.2527 -52.4326 156.107 -39.6022 91.6473 -141.88 PRESSAVG: 9878000 -2.4751 -7.4547 12.9987 -7.45467 -9.26602 39.1868 12.9987 39.1868 24.068 GPRESSAVG: 9878000 -2.29512 -7.35998 12.5022 -7.26593 -9.59421 38.842 12.9353 39.6312 24.2374 TIMING: 9878000 CPU: 25925.5, 0.00254364/step Wall: 25925.5, 0.00254364/step, 0.086201 hours remaining, 211.359375 MB of memory in use. ENERGY: 9878000 611.8916 1956.1957 1829.0150 110.2005 -213456.4563 18251.3544 0.0000 0.0000 34524.0987 -156173.7005 298.8778 -190697.7992 -156078.3655 298.1428 -61.8560 -31.9344 561763.4877 4.1089 4.1160 PRESSURE: 9879000 -128.68 75.7733 85.595 75.7742 -409.894 -23.4265 85.5949 -23.427 -484.8 GPRESSURE: 9879000 -79.5685 18.5419 107.757 78.1424 -427.741 -25.3497 40.9172 -7.59841 -402.176 PRESSAVG: 9879000 -3.55909 -25.5585 -8.97428 -25.5585 4.89868 30.2061 -8.9743 30.2061 -2.27202 GPRESSAVG: 9879000 -3.56631 -25.105 -8.37079 -25.7857 4.85301 30.3923 -9.29586 29.9139 -2.27248 TIMING: 9879000 CPU: 25928, 0.00254329/step Wall: 25928, 0.00254329/step, 0.0854828 hours remaining, 211.359375 MB of memory in use. ENERGY: 9879000 650.7360 1865.2351 1840.2960 116.4894 -212438.0559 17551.4312 0.0000 0.0000 34577.1068 -155836.7613 299.3367 -190413.8682 -155743.0512 298.1871 -341.1248 -303.1618 560692.2144 -0.3108 -0.3286 PRESSURE: 9880000 141.339 -18.3906 -2.69111 -18.3919 -0.113951 55.9854 -2.69076 55.9878 -129.816 GPRESSURE: 9880000 199.399 41.6336 46.2215 -44.82 7.82709 64.158 -54.1589 103.647 -80.1217 PRESSAVG: 9880000 9.08622 -7.48128 6.66006 -7.48127 -5.22478 -9.40064 6.66006 -9.4006 -2.10103 GPRESSAVG: 9880000 8.78381 -7.4727 6.54112 -7.7667 -5.10498 -9.22569 6.73073 -9.13091 -2.07061 TIMING: 9880000 CPU: 25930.6, 0.00255315/step Wall: 25930.6, 0.00255315/step, 0.0851049 hours remaining, 211.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9880000 615.4256 1895.1240 1815.4756 113.4028 -212927.4145 18293.2322 0.0000 0.0000 34623.4141 -155571.3401 299.7376 -190194.7542 -155476.6375 299.2557 3.8030 42.3681 561303.3602 0.5868 0.5361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9880000 WRITING COORDINATES TO RESTART FILE AT STEP 9880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25934.7 LDB: ============== END OF LOAD BALANCING =============== 25934.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25934.7 LDB: ============= START OF LOAD BALANCING ============== 25934.9 LDB: Largest compute 5785 load 0.021960 is 18.3% of average load 0.119720 LDB: Average compute 0.001363 is 1.1% of average load 0.119720 LDB: TIME 25934.9 LOAD: AVG 0.11972 MAX 0.16542 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.184 MB LDB: TIME 25934.9 LOAD: AVG 0.11972 MAX 0.16542 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.184 MB LDB: TIME 25934.9 LOAD: AVG 0.11972 MAX 0.16542 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.184 MB LDB: ============== END OF LOAD BALANCING =============== 25934.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25934.9 PRESSURE: 9881000 23.5944 -31.0226 110.342 -31.0224 -14.9196 -56.1235 110.34 -56.1249 258.434 GPRESSURE: 9881000 13.9215 -72.7629 40.3859 10.4511 59.5243 -89.061 166.608 7.84065 285.025 PRESSAVG: 9881000 19.6417 -27.7468 13.6469 -27.7468 -29.2623 19.5805 13.6469 19.5805 4.28177 GPRESSAVG: 9881000 19.6299 -27.5969 13.2716 -27.6834 -29.2936 19.3047 14.2215 19.5315 4.22213 TIMING: 9881000 CPU: 25933.2, 0.00265625/step Wall: 25933.2, 0.00265625/step, 0.0878039 hours remaining, 209.671875 MB of memory in use. ENERGY: 9881000 673.4946 1818.8861 1818.4085 119.1078 -213389.2532 18477.6593 0.0000 0.0000 34775.3762 -155706.3208 301.0531 -190481.6970 -155602.1327 299.3024 89.0364 119.4904 561887.7425 -1.7796 -1.8139 PRESSURE: 9882000 -15.3282 168.801 -172.017 168.801 -356.098 -37.6986 -172.016 -37.6992 -157.325 GPRESSURE: 9882000 50.4049 70.0371 -258.506 224.15 -394.667 -47.2333 -105.693 -119.646 -83.7421 PRESSAVG: 9882000 25.216 -11.6677 -11.5436 -11.6677 -41.4759 -27.2309 -11.5436 -27.2309 7.96093 GPRESSAVG: 9882000 25.0563 -11.8445 -11.4237 -11.2447 -41.1592 -27.3773 -11.5459 -27.0612 7.9788 TIMING: 9882000 CPU: 25935.8, 0.00255093/step Wall: 25935.8, 0.00255093/step, 0.0836137 hours remaining, 209.875000 MB of memory in use. ENERGY: 9882000 666.6758 1905.0153 1843.1133 105.3350 -212447.1512 17826.5851 0.0000 0.0000 34369.2352 -155731.1916 297.5371 -190100.4267 -155634.1325 298.9473 -176.2506 -142.6682 564016.4794 -2.7663 -2.7080 PRESSURE: 9883000 106.006 62.7378 -98.7864 62.7375 50.3048 9.40312 -98.7865 9.40134 43.7541 GPRESSURE: 9883000 133.7 87.8435 -6.80064 79.9596 89.4781 -18.9312 -120.719 -9.88162 74.686 PRESSAVG: 9883000 -0.748526 14.6979 -13.4141 14.6979 19.6015 -22.4337 -13.4141 -22.4337 -5.8719 GPRESSAVG: 9883000 -0.804801 14.9777 -13.1085 14.3801 19.7955 -22.3891 -13.8839 -22.702 -6.03775 TIMING: 9883000 CPU: 25938.3, 0.00255584/step Wall: 25938.3, 0.00255584/step, 0.0830649 hours remaining, 209.875000 MB of memory in use. ENERGY: 9883000 653.1456 1861.6444 1828.0436 100.1092 -212884.2002 18345.9576 0.0000 0.0000 34577.7315 -155517.5684 299.3421 -190095.2998 -155411.9341 299.4251 66.6883 99.2880 561613.6647 4.3270 4.3176 PRESSURE: 9884000 41.2164 -138.846 88.2613 -138.845 -39.6845 -4.06759 88.2609 -4.06614 7.1644 GPRESSURE: 9884000 140.254 -175.608 73.3088 -174.363 -33.3048 -49.168 89.1732 -65.2021 3.51678 PRESSAVG: 9884000 15.5123 -40.7172 -8.0477 -40.7172 4.83759 -9.06689 -8.04767 -9.06694 -4.80727 GPRESSAVG: 9884000 15.6824 -40.8981 -8.44214 -40.0769 4.73254 -8.97763 -7.97473 -8.6798 -4.63185 TIMING: 9884000 CPU: 25940.9, 0.0025488/step Wall: 25940.9, 0.0025488/step, 0.0821281 hours remaining, 209.875000 MB of memory in use. ENERGY: 9884000 660.7356 1863.6182 1834.1568 106.9975 -212787.1995 18147.7617 0.0000 0.0000 34384.4013 -155789.5283 297.6684 -190173.9297 -155695.4134 299.0598 2.8988 36.8219 561518.1636 5.1809 5.2610 LDB: ============= START OF LOAD BALANCING ============== 25944.9 LDB: ============== END OF LOAD BALANCING =============== 25944.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25944.9 LDB: ============= START OF LOAD BALANCING ============== 25945.2 LDB: Largest compute 5785 load 0.021465 is 17.9% of average load 0.119821 LDB: Average compute 0.001358 is 1.1% of average load 0.119821 LDB: TIME 25945.2 LOAD: AVG 0.119821 MAX 0.164547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.957 MB LDB: TIME 25945.2 LOAD: AVG 0.119821 MAX 0.164547 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.16 MB LDB: TIME 25945.2 LOAD: AVG 0.119821 MAX 0.164547 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.16 MB LDB: ============== END OF LOAD BALANCING =============== 25945.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25945.2 PRESSURE: 9885000 161.157 -56.9046 54.7779 -56.9048 137.205 -141.665 54.777 -141.666 148.495 GPRESSURE: 9885000 211.079 -70.9397 76.7515 -51.5119 212.746 -124.812 62.5273 -126.967 126.376 PRESSAVG: 9885000 -35.7944 2.59851 8.63549 2.59849 20.799 -9.9997 8.63552 -9.9997 15.0873 GPRESSAVG: 9885000 -35.9122 2.82087 8.27662 2.29815 20.8897 -9.91148 8.86593 -10.197 15.0626 TIMING: 9885000 CPU: 25943.4, 0.00256462/step Wall: 25943.4, 0.00256462/step, 0.0819252 hours remaining, 210.109375 MB of memory in use. ENERGY: 9885000 623.8177 1900.4574 1840.9908 118.1085 -213233.7512 18452.2716 0.0000 0.0000 34522.5732 -155775.5320 298.8646 -190298.1052 -155681.6414 298.9324 148.9526 183.4003 562647.1370 0.0306 0.0134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9885000 WRITING COORDINATES TO RESTART FILE AT STEP 9885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9886000 118.949 -76.2007 -132.808 -76.1983 -194.779 -66.154 -132.808 -66.1543 15.0759 GPRESSURE: 9886000 134.949 -63.1191 -91.7426 -6.07549 -145.932 -69.1953 -132.654 -106.291 48.2432 PRESSAVG: 9886000 4.32258 -8.46028 -14.2661 -8.46027 -28.4756 6.0529 -14.2662 6.0529 32.5589 GPRESSAVG: 9886000 4.19704 -8.47635 -13.8296 -8.45863 -28.5868 6.11818 -14.5038 6.21072 32.4739 TIMING: 9886000 CPU: 25946, 0.00256072/step Wall: 25946, 0.00256072/step, 0.0810895 hours remaining, 210.109375 MB of memory in use. ENERGY: 9886000 609.0445 1905.6960 1863.0284 109.4126 -212756.9921 18192.0102 0.0000 0.0000 34662.3015 -155415.4988 300.0742 -190077.8004 -155322.9712 299.4401 -20.2513 12.4203 561700.9020 2.8020 2.6947 PRESSURE: 9887000 -130.955 -52.114 197.928 -52.1128 -134.571 -125.782 197.927 -125.783 -257.208 GPRESSURE: 9887000 -60.1377 -147.888 311.475 -84.5236 -126.697 -163.358 66.5914 -100.022 -234.367 PRESSAVG: 9887000 15.4265 -29.5335 -18.1363 -29.5335 -11.823 -19.0717 -18.1363 -19.0717 -0.302087 GPRESSAVG: 9887000 15.6724 -29.9352 -18.1265 -29.4137 -11.7252 -19.1647 -18.542 -18.9245 -0.600432 TIMING: 9887000 CPU: 25948.6, 0.00255045/step Wall: 25948.6, 0.00255045/step, 0.0800559 hours remaining, 210.109375 MB of memory in use. ENERGY: 9887000 636.1852 1850.3458 1827.0104 99.3018 -212492.9648 17909.3788 0.0000 0.0000 34456.2427 -155714.5000 298.2903 -190170.7428 -155622.9347 299.8698 -174.2447 -140.4006 563353.7021 1.1005 1.1156 PRESSURE: 9888000 78.0714 0.354906 87.5625 0.353455 -166.314 2.87587 87.5619 2.87544 -23.3274 GPRESSURE: 9888000 92.9131 -87.9463 111.934 -27.7428 -84.5188 80.4267 59.1219 -119.983 -12.6067 PRESSAVG: 9888000 -4.1691 -17.693 37.903 -17.693 -9.01616 -2.77427 37.903 -2.77424 34.9415 GPRESSAVG: 9888000 -4.31746 -17.6607 38.404 -17.4048 -9.16057 -2.64081 38.0142 -2.92624 34.9389 TIMING: 9888000 CPU: 25951.1, 0.00255732/step Wall: 25951.1, 0.00255732/step, 0.0795611 hours remaining, 210.109375 MB of memory in use. ENERGY: 9888000 639.0847 1888.9623 1812.2178 99.1727 -212919.2701 18142.1180 0.0000 0.0000 34618.2722 -155719.4423 299.6930 -190337.7145 -155625.1710 299.3117 -37.1901 -1.4041 562281.1337 7.2521 7.1536 LDB: ============= START OF LOAD BALANCING ============== 25955.1 LDB: ============== END OF LOAD BALANCING =============== 25955.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25955.1 LDB: ============= START OF LOAD BALANCING ============== 25955.4 LDB: Largest compute 5797 load 0.020678 is 17.3% of average load 0.119750 LDB: Average compute 0.001361 is 1.1% of average load 0.119750 LDB: TIME 25955.4 LOAD: AVG 0.11975 MAX 0.166134 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.148 MB LDB: TIME 25955.4 LOAD: AVG 0.11975 MAX 0.166134 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.352 MB LDB: TIME 25955.4 LOAD: AVG 0.11975 MAX 0.166134 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.352 MB LDB: ============== END OF LOAD BALANCING =============== 25955.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25955.4 PRESSURE: 9889000 261.911 39.7215 118.325 39.7207 -91.9826 83.4776 118.326 83.4765 -31.2924 GPRESSURE: 9889000 185.237 40.4368 3.53155 67.45 21.2547 90.0806 95.3096 118.374 38.237 PRESSAVG: 9889000 21.5533 -27.4131 23.0876 -27.4131 -30.2349 -12.3744 23.0876 -12.3745 3.25443 GPRESSAVG: 9889000 21.2257 -27.8454 22.703 -27.3979 -29.7083 -12.3596 23.0312 -12.4581 3.10528 TIMING: 9889000 CPU: 25953.7, 0.00257194/step Wall: 25953.7, 0.00257194/step, 0.0793015 hours remaining, 210.132812 MB of memory in use. ENERGY: 9889000 611.3186 1895.8192 1841.6520 103.8341 -212950.2714 18257.0998 0.0000 0.0000 34530.6506 -155709.8971 298.9345 -190240.5477 -155613.4757 298.8382 46.2120 81.5762 562852.6625 -1.8090 -1.7924 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9890000 WRITING COORDINATES TO RESTART FILE AT STEP 9890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9890000 80.1752 88.0383 -24.3267 88.0383 105.507 -7.18263 -24.3276 -7.18253 27.9964 GPRESSURE: 9890000 168.146 79.2958 -32.2977 74.0998 98.9477 -67.7223 17.1999 -10.7145 38.7454 PRESSAVG: 9890000 15.714 -2.59358 19.8648 -2.59357 22.8208 -14.6529 19.8648 -14.6529 -24.1743 GPRESSAVG: 9890000 16.0847 -2.34631 19.8705 -2.86878 22.398 -14.976 20.3802 -14.9317 -24.2148 TIMING: 9890000 CPU: 25956.3, 0.00257351/step Wall: 25956.3, 0.00257351/step, 0.078635 hours remaining, 210.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9890000 649.1708 1889.2996 1813.7257 110.7132 -212626.9299 18101.2780 0.0000 0.0000 34492.3723 -155570.3703 298.6031 -190062.7426 -155474.0406 299.4881 71.2263 101.9463 562278.3484 4.7868 4.7560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9890000 PRESSURE: 9891000 33.1354 45.5525 5.46491 45.553 -96.7952 30.787 5.46363 30.7862 65.5021 GPRESSURE: 9891000 90.7205 37.9987 39.629 10.9731 -41.6331 14.3873 -41.6471 6.32942 61.123 PRESSAVG: 9891000 7.59861 -24.2772 6.43954 -24.2772 16.1101 0.0124524 6.43953 0.0124071 -31.5485 GPRESSAVG: 9891000 7.62291 -24.0471 6.64692 -24.2655 16.3575 0.509552 6.07861 -0.0304674 -31.6875 TIMING: 9891000 CPU: 25958.8, 0.00255164/step Wall: 25958.8, 0.00255164/step, 0.077258 hours remaining, 210.132812 MB of memory in use. ENERGY: 9891000 640.1224 1891.8851 1808.5008 114.4236 -212902.7887 18223.4852 0.0000 0.0000 34476.5828 -155747.7887 298.4664 -190224.3715 -155653.0931 299.3462 0.6141 36.7368 561196.2456 -2.6133 -2.5690 PRESSURE: 9892000 -29.5024 15.9141 -23.5079 15.9139 -36.4573 127.924 -23.5059 127.924 26.8329 GPRESSURE: 9892000 -18.5375 14.8268 17.0763 -6.22862 -8.59716 89.242 -25.5923 131.261 71.9499 PRESSAVG: 9892000 13.8869 -4.12393 2.51424 -4.12392 -26.6214 -6.10922 2.51429 -6.10924 18.0144 GPRESSAVG: 9892000 14.0233 -4.2567 1.95019 -4.30566 -26.7664 -6.34403 2.84293 -5.96199 17.9769 TIMING: 9892000 CPU: 25961.4, 0.0025529/step Wall: 25961.4, 0.0025529/step, 0.0765871 hours remaining, 210.132812 MB of memory in use. ENERGY: 9892000 631.1284 1888.8706 1817.2950 103.9347 -212762.0012 18163.0019 0.0000 0.0000 34413.0265 -155744.7440 297.9162 -190157.7705 -155641.8128 299.3801 -13.0422 14.9384 563381.5492 1.7600 1.7446 LDB: ============= START OF LOAD BALANCING ============== 25965.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25965.4 LDB: =============== DONE WITH MIGRATION ================ 25965.4 LDB: ============= START OF LOAD BALANCING ============== 25965.6 LDB: Largest compute 5785 load 0.021409 is 17.9% of average load 0.119727 LDB: Average compute 0.001357 is 1.1% of average load 0.119727 LDB: TIME 25965.6 LOAD: AVG 0.119727 MAX 0.163067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 25965.6 LOAD: AVG 0.119727 MAX 0.163067 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: TIME 25965.6 LOAD: AVG 0.119727 MAX 0.163067 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25965.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25965.7 PRESSURE: 9893000 59.6052 -200.205 47.4006 -200.205 67.7125 40.136 47.4014 40.1367 50.4726 GPRESSURE: 9893000 78.3697 -267.93 50.6814 -203.769 100.409 56.7216 -4.35645 15.6583 91.6718 PRESSAVG: 9893000 13.2583 -21.0601 12.8193 -21.0601 -10.5727 5.63967 12.8192 5.63964 -4.60111 GPRESSAVG: 9893000 12.5946 -20.8176 13.2517 -20.7423 -10.5411 5.80261 12.7029 5.69006 -4.24477 TIMING: 9893000 CPU: 25963.9, 0.00256994/step Wall: 25963.9, 0.00256994/step, 0.0763843 hours remaining, 212.378906 MB of memory in use. ENERGY: 9893000 629.7097 1904.2821 1829.1155 99.1688 -213262.0796 18361.4917 0.0000 0.0000 34523.7066 -155914.6052 298.8744 -190438.3118 -155818.3275 299.0303 59.2635 90.1502 560846.7192 -0.6385 -0.7304 PRESSURE: 9894000 -54.5288 57.0209 -204.8 57.02 21.1157 75.8991 -204.801 75.8978 132.882 GPRESSURE: 9894000 8.69237 22.1929 -100.629 155.072 67.4872 93.3879 -287.405 96.5004 118.985 PRESSAVG: 9894000 21.3998 2.12782 -4.16707 2.12781 -22.3635 -3.04238 -4.16711 -3.04241 -0.718736 GPRESSAVG: 9894000 21.5566 2.11545 -4.02709 2.1202 -22.0532 -3.1285 -4.01968 -2.82642 -1.18831 TIMING: 9894000 CPU: 25966.5, 0.00254902/step Wall: 25966.5, 0.00254902/step, 0.0750543 hours remaining, 212.378906 MB of memory in use. ENERGY: 9894000 622.4615 1846.2622 1835.6932 105.9807 -213138.9927 18428.6435 0.0000 0.0000 34434.8518 -155865.0998 298.1052 -190299.9515 -155771.0628 298.1926 33.1565 65.0547 563032.0956 -0.5608 -0.5616 PRESSURE: 9895000 -100.103 -102.633 102.724 -102.631 -0.132746 1.90484 102.724 1.90327 -275.045 GPRESSURE: 9895000 -66.0174 -108.957 67.8885 -94.7363 36.3821 42.3091 99.3887 -29.362 -244.656 PRESSAVG: 9895000 10.2589 -1.30559 10.005 -1.30557 15.3515 17.013 10.0049 17.013 -5.29148 GPRESSAVG: 9895000 10.4032 -1.0961 9.76387 -1.75865 15.2954 17.1222 9.75789 17.3732 -5.28184 TIMING: 9895000 CPU: 25969, 0.00254696/step Wall: 25969, 0.00254696/step, 0.0742862 hours remaining, 212.378906 MB of memory in use. ENERGY: 9895000 670.5537 1913.2870 1839.7535 106.5102 -212757.1386 17893.4521 0.0000 0.0000 34441.4415 -155892.1406 298.1622 -190333.5822 -155789.7373 298.3171 -125.0934 -91.4304 561686.7228 6.7730 6.8056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9895000 WRITING COORDINATES TO RESTART FILE AT STEP 9895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9896000 -94.6184 112.9 -31.0875 112.901 -39.7949 -101.395 -31.0891 -101.394 133.413 GPRESSURE: 9896000 -53.6641 159.161 -16.2756 85.5852 -7.90751 -38.805 -106.697 -132.019 150.406 PRESSAVG: 9896000 -23.6466 -10.8697 -9.06841 -10.8697 20.5259 -23.7217 -9.06836 -23.7217 11.9559 GPRESSAVG: 9896000 -23.8063 -11.1222 -9.3085 -10.9327 20.6131 -24.0401 -8.88337 -23.9651 11.9213 TIMING: 9896000 CPU: 25971.7, 0.00262721/step Wall: 25971.7, 0.00262721/step, 0.075897 hours remaining, 212.433594 MB of memory in use. ENERGY: 9896000 639.4055 1911.1994 1805.1321 101.7215 -213716.2085 18355.2622 0.0000 0.0000 34654.3996 -156249.0882 300.0058 -190903.4878 -156152.0231 298.3377 -0.3335 29.6115 561706.5351 2.9450 2.9094 LDB: ============= START OF LOAD BALANCING ============== 25975.7 LDB: ============== END OF LOAD BALANCING =============== 25975.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25975.7 LDB: ============= START OF LOAD BALANCING ============== 25975.9 LDB: Largest compute 5797 load 0.020479 is 17.1% of average load 0.119699 LDB: Average compute 0.001369 is 1.1% of average load 0.119699 LDB: TIME 25975.9 LOAD: AVG 0.119699 MAX 0.161781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.711 MB LDB: TIME 25975.9 LOAD: AVG 0.119699 MAX 0.161781 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 25975.9 LOAD: AVG 0.119699 MAX 0.161781 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25975.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25975.9 PRESSURE: 9897000 -154.734 15.5639 116.158 15.5652 -227.165 -139.377 116.158 -139.378 10.7684 GPRESSURE: 9897000 -89.6295 9.0833 187.539 1.83804 -221.522 -121.956 66.0502 -155.44 53.7657 PRESSAVG: 9897000 -1.85793 0.602231 6.50975 0.602276 -29.5562 15.8449 6.50971 15.8449 19.7977 GPRESSAVG: 9897000 -1.97329 0.881792 6.73839 0.82932 -29.4905 15.9391 6.82614 15.6885 19.9023 TIMING: 9897000 CPU: 25974.2, 0.00256618/step Wall: 25974.2, 0.00256618/step, 0.0734214 hours remaining, 210.074219 MB of memory in use. ENERGY: 9897000 641.7118 1956.0229 1807.0822 109.1702 -213243.3047 18091.5846 0.0000 0.0000 34362.6849 -156275.0481 297.4804 -190637.7330 -156183.2884 297.7566 -123.7101 -85.7953 562160.4686 -3.8722 -3.8538 PRESSURE: 9898000 -138.928 32.2879 -6.62103 32.2878 240.41 231.417 -6.6211 231.415 28.8225 GPRESSURE: 9898000 -90.538 14.8389 -10.7175 10.8036 249.313 247.905 -73.7862 129.758 63.9588 PRESSAVG: 9898000 40.7646 1.13784 -3.71433 1.13786 -34.7047 17.1394 -3.71431 17.1394 1.60602 GPRESSAVG: 9898000 40.5209 0.54891 -3.55601 1.40277 -34.4505 16.8622 -4.11176 16.975 1.80463 TIMING: 9898000 CPU: 25976.8, 0.0025518/step Wall: 25976.8, 0.0025518/step, 0.072301 hours remaining, 210.074219 MB of memory in use. ENERGY: 9898000 642.1601 1913.3314 1859.4571 106.3113 -213215.0329 18152.3321 0.0000 0.0000 34643.7253 -155897.7157 299.9134 -190541.4410 -155808.1739 298.1180 43.4349 74.2445 561313.3426 2.5553 2.6250 PRESSURE: 9899000 -15.0172 51.4906 -24.8385 51.4906 97.3682 88.1848 -24.8384 88.1847 47.5536 GPRESSURE: 9899000 73.8455 54.3333 -61.7357 10.5575 119.047 86.5192 15.4327 115.814 30.4016 PRESSAVG: 9899000 22.1162 -18.6417 -9.01364 -18.6417 -11.9137 -3.31773 -9.01365 -3.31779 12.1669 GPRESSAVG: 9899000 22.0498 -18.342 -9.39346 -18.6831 -12.1851 -2.71611 -9.25866 -3.39667 12.2034 TIMING: 9899000 CPU: 25979.3, 0.00255207/step Wall: 25979.3, 0.00255207/step, 0.0715998 hours remaining, 210.074219 MB of memory in use. ENERGY: 9899000 639.0477 1864.2187 1855.8201 115.6190 -213031.6379 18362.6883 0.0000 0.0000 34610.1115 -155584.1326 299.6224 -190194.2441 -155486.8000 298.3280 43.3015 74.4313 564187.3781 7.4565 7.3561 PRESSURE: 9900000 -140.122 -17.9555 87.1964 -17.9553 -226.211 -13.3612 87.1955 -13.3618 -407.503 GPRESSURE: 9900000 -152.121 -150.726 116.967 53.1166 -204.456 22.3939 21.8999 -30.9423 -311.628 PRESSAVG: 9900000 -2.16234 12.9531 -10.5256 12.9531 -13.4281 -28.8178 -10.5256 -28.8178 10.7753 GPRESSAVG: 9900000 -2.23807 12.9136 -10.0872 13.282 -13.2848 -28.9431 -10.6174 -28.5966 10.7491 TIMING: 9900000 CPU: 25981.9, 0.00255526/step Wall: 25981.9, 0.00255526/step, 0.0709795 hours remaining, 210.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9900000 683.8628 1937.2794 1846.4494 115.4061 -212622.0468 17826.6260 0.0000 0.0000 34578.8874 -155633.5357 299.3521 -190212.4230 -155545.5921 299.4665 -257.9453 -222.7352 561873.4709 -1.6051 -1.5912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9900000 WRITING COORDINATES TO RESTART FILE AT STEP 9900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25985.9 LDB: ============== END OF LOAD BALANCING =============== 25985.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25985.9 LDB: ============= START OF LOAD BALANCING ============== 25986.2 LDB: Largest compute 5797 load 0.023435 is 19.6% of average load 0.119772 LDB: Average compute 0.001372 is 1.1% of average load 0.119772 LDB: TIME 25986.2 LOAD: AVG 0.119772 MAX 0.165401 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 25986.2 LOAD: AVG 0.119772 MAX 0.165401 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 25986.2 LOAD: AVG 0.119772 MAX 0.165401 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25986.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25986.2 PRESSURE: 9901000 -226.765 15.3156 -84.8992 15.3168 -143.559 18.2348 -84.8996 18.2348 -26.6235 GPRESSURE: 9901000 -164.889 89.3771 -51.0344 16.7602 -136.459 11.9821 -58.1859 -23.7927 -1.27458 PRESSAVG: 9901000 1.72289 26.1103 0.699282 26.1103 -35.1966 -21.7158 0.699251 -21.7158 25.22 GPRESSAVG: 9901000 2.16251 26.4094 0.592277 25.9104 -35.4029 -21.657 0.899229 -21.7928 25.1858 TIMING: 9901000 CPU: 25984.5, 0.00258788/step Wall: 25984.5, 0.00258788/step, 0.0711666 hours remaining, 210.074219 MB of memory in use. ENERGY: 9901000 633.3038 1887.1390 1828.7560 102.2079 -212655.0457 17922.0490 0.0000 0.0000 34861.4573 -155420.1328 301.7983 -190281.5900 -155320.3672 299.5927 -132.3159 -100.8740 563695.7994 -2.7512 -2.6848 PRESSURE: 9902000 63.8547 56.69 25.7509 56.6902 202.841 -53.5603 25.7516 -53.5597 -181.13 GPRESSURE: 9902000 146.33 75.7429 -41.2567 5.64517 239.116 -72.0519 72.2335 -35.5427 -189.147 PRESSAVG: 9902000 -4.72838 21.1103 -17.2865 21.1103 9.31149 -10.1784 -17.2865 -10.1784 -10.2712 GPRESSAVG: 9902000 -5.0772 21.2089 -17.4548 21.1276 9.35294 -10.1004 -16.9999 -10.2383 -10.0878 TIMING: 9902000 CPU: 25987, 0.00254852/step Wall: 25987, 0.00254852/step, 0.0693764 hours remaining, 210.074219 MB of memory in use. ENERGY: 9902000 600.8229 1913.8811 1805.7957 112.8965 -212951.1976 18128.5488 0.0000 0.0000 34526.4217 -155862.8309 298.8979 -190389.2526 -155771.4719 299.3113 28.5218 65.4330 562078.2896 -1.8960 -1.9374 PRESSURE: 9903000 77.8355 47.6977 -217.714 47.6992 -301.172 114.699 -217.716 114.699 -47.7989 GPRESSURE: 9903000 137.926 -10.6564 -190.612 43.1723 -282.614 66.1714 -165.202 28.4728 -27.6709 PRESSAVG: 9903000 8.18561 25.0999 -49.609 25.0999 10.5936 20.0026 -49.609 20.0026 -7.87022 GPRESSAVG: 9903000 8.13474 24.7728 -49.5914 25.0908 10.634 19.5996 -49.5754 20.7588 -8.05783 TIMING: 9903000 CPU: 25989.6, 0.00254934/step Wall: 25989.6, 0.00254934/step, 0.0686905 hours remaining, 210.074219 MB of memory in use. ENERGY: 9903000 612.5777 1910.7856 1867.5490 107.2222 -212798.2687 17966.8101 0.0000 0.0000 34439.7136 -155893.6106 298.1472 -190333.3242 -155797.7733 298.5954 -90.3783 -57.4531 562625.5024 3.6363 3.5703 PRESSURE: 9904000 -32.1971 10.9191 -152.289 10.9181 -440.573 6.69201 -152.29 6.69372 -113.178 GPRESSURE: 9904000 -32.3501 20.8341 -164.31 52.2584 -408.064 95.0749 -143.664 -41.1886 -47.2885 PRESSAVG: 9904000 31.1041 0.512141 7.71478 0.51218 -28.236 -10.8512 7.71476 -10.8512 18.0833 GPRESSAVG: 9904000 30.9021 0.837846 7.88006 -0.154992 -28.2031 -10.5006 8.16785 -11.5363 18.3989 TIMING: 9904000 CPU: 25992.1, 0.0025446/step Wall: 25992.1, 0.0025446/step, 0.067856 hours remaining, 210.074219 MB of memory in use. ENERGY: 9904000 681.4442 1860.4270 1826.6896 107.4189 -212942.8225 17890.7111 0.0000 0.0000 34557.1292 -156019.0025 299.1637 -190576.1318 -155925.9041 298.3091 -195.3162 -162.5676 562746.4776 6.9838 7.0326 LDB: ============= START OF LOAD BALANCING ============== 25996.1 LDB: ============== END OF LOAD BALANCING =============== 25996.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25996.1 LDB: ============= START OF LOAD BALANCING ============== 25996.4 LDB: Largest compute 5785 load 0.022037 is 18.4% of average load 0.119743 LDB: Average compute 0.001370 is 1.1% of average load 0.119743 LDB: TIME 25996.4 LOAD: AVG 0.119743 MAX 0.161306 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.031 MB LDB: TIME 25996.4 LOAD: AVG 0.119743 MAX 0.161306 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: TIME 25996.4 LOAD: AVG 0.119743 MAX 0.161306 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25996.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25996.4 PRESSURE: 9905000 -109.103 82.1931 0.996669 82.1922 -295.093 56.973 0.99645 56.9727 -83.1399 GPRESSURE: 9905000 -94.0249 142.54 90.6426 64.3108 -236.374 158.356 7.64586 132.616 -65.1362 PRESSAVG: 9905000 8.56871 21.6799 9.02827 21.6799 -45.2364 -28.1901 9.02826 -28.19 47.6852 GPRESSAVG: 9905000 8.49605 21.7138 8.75245 21.6302 -45.0646 -28.3349 8.79342 -27.8921 47.4612 TIMING: 9905000 CPU: 25994.7, 0.00256334/step Wall: 25994.7, 0.00256334/step, 0.0676438 hours remaining, 210.570312 MB of memory in use. ENERGY: 9905000 634.5908 1796.9175 1820.5828 114.4071 -212963.0200 18065.2843 0.0000 0.0000 34311.7630 -156219.4744 297.0396 -190531.2374 -156118.7884 298.2962 -162.4455 -131.8449 564537.7758 3.6725 3.6309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9905000 WRITING COORDINATES TO RESTART FILE AT STEP 9905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9906000 96.5735 -68.028 47.0234 -68.0274 178.476 -58.9808 47.0236 -58.9806 184.369 GPRESSURE: 9906000 123.52 50.1236 51.9869 -90.7558 184.428 -108.606 73.0588 -7.80743 245.845 PRESSAVG: 9906000 -20.9823 18.019 7.1671 18.019 -9.75647 -12.0918 7.16708 -12.0918 31.1317 GPRESSAVG: 9906000 -21.0153 18.1659 7.37325 18.2013 -10.2906 -12.0025 7.17032 -12.2751 31.3819 TIMING: 9906000 CPU: 25997.2, 0.00256528/step Wall: 25997.2, 0.00256528/step, 0.0669823 hours remaining, 210.773438 MB of memory in use. ENERGY: 9906000 667.1072 1857.6689 1839.9143 110.3563 -213789.9715 18485.3645 0.0000 0.0000 34426.4774 -156403.0828 298.0327 -190829.5602 -156314.4482 297.7429 153.1397 184.5976 561121.5416 0.1310 0.0253 PRESSURE: 9907000 146.18 -75.2896 -10.2051 -75.2906 147.981 77.8138 -10.2055 77.8126 -52.86 GPRESSURE: 9907000 217.232 -54.875 -54.1015 -152.797 204.678 67.6323 -42.3519 74.4177 -76.2681 PRESSAVG: 9907000 -21.9296 -12.1663 23.6701 -12.1663 22.2653 11.378 23.6701 11.378 -18.1593 GPRESSAVG: 9907000 -22.0448 -12.2849 23.6354 -12.1573 22.6727 11.2728 23.6186 11.6851 -18.456 TIMING: 9907000 CPU: 25999.8, 0.00254716/step Wall: 25999.8, 0.00254716/step, 0.0658017 hours remaining, 210.773438 MB of memory in use. ENERGY: 9907000 613.1855 1877.7406 1823.1861 96.3551 -213662.5837 18504.3591 0.0000 0.0000 34228.7948 -156518.9626 296.3213 -190747.7574 -156436.4208 297.3702 80.4336 115.2138 560827.4313 -5.9412 -5.9427 PRESSURE: 9908000 -339.36 104.346 55.4014 104.346 217.45 -234.727 55.401 -234.728 191.235 GPRESSURE: 9908000 -313.594 17.6659 164.77 66.3196 240.448 -188.929 76.6757 -232.024 240.386 PRESSAVG: 9908000 -19.6558 -5.22904 11.7487 -5.22904 -24.5563 1.43955 11.7487 1.43954 41.2472 GPRESSAVG: 9908000 -19.4927 -5.31493 12.1055 -5.20922 -24.5848 1.55107 11.965 0.985601 41.2201 TIMING: 9908000 CPU: 26002.3, 0.00254922/step Wall: 26002.3, 0.00254922/step, 0.0651468 hours remaining, 210.773438 MB of memory in use. ENERGY: 9908000 646.3447 1916.6070 1816.6148 109.8709 -212892.0678 18181.7092 0.0000 0.0000 34430.5196 -155790.4015 298.0677 -190220.9212 -155700.2043 298.4466 23.1086 55.7470 560780.5375 -0.9883 -0.9525 LDB: ============= START OF LOAD BALANCING ============== 26006.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 26006.4 LDB: =============== DONE WITH MIGRATION ================ 26006.4 LDB: ============= START OF LOAD BALANCING ============== 26006.6 LDB: Largest compute 5785 load 0.020815 is 17.4% of average load 0.119800 LDB: Average compute 0.001368 is 1.1% of average load 0.119800 LDB: TIME 26006.6 LOAD: AVG 0.1198 MAX 0.162307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.531 MB LDB: TIME 26006.6 LOAD: AVG 0.1198 MAX 0.162307 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 26006.6 LOAD: AVG 0.1198 MAX 0.162307 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: ============== END OF LOAD BALANCING =============== 26006.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26006.6 PRESSURE: 9909000 80.3616 -27.3366 -121.126 -27.3357 -151.554 -60.5943 -121.126 -60.5951 345.517 GPRESSURE: 9909000 83.7593 20.9026 -170.554 -86.8859 -100.84 -37.6542 -44.1241 -86.9704 380.274 PRESSAVG: 9909000 13.5623 18.5378 -2.47913 18.5379 -9.96678 -16.6215 -2.47914 -16.6215 -3.02037 GPRESSAVG: 9909000 13.7015 18.494 -2.99248 18.6644 -9.80384 -16.6096 -2.7346 -16.4688 -3.12601 TIMING: 9909000 CPU: 26004.9, 0.00255897/step Wall: 26004.9, 0.00255897/step, 0.0646851 hours remaining, 209.789062 MB of memory in use. ENERGY: 9909000 663.1628 1858.0533 1831.2411 92.3531 -213088.9313 18201.4805 0.0000 0.0000 34456.5863 -155986.0544 298.2933 -190442.6407 -155893.8761 299.0193 91.4415 121.0643 561593.4199 0.1917 0.2572 WRITING VELOCITIES TO RESTART FILE AT STEP 9910000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9910000 WRITING COORDINATES TO RESTART FILE AT STEP 9910000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9910000 70.886 -60.568 -123.333 -60.5687 101.631 -83.4045 -123.332 -83.4036 208.265 GPRESSURE: 9910000 133.833 -35.3639 -119.443 32.3808 122.692 -47.865 -27.2406 -114.751 220.109 PRESSAVG: 9910000 27.996 12.6892 22.1858 12.6892 -5.76017 6.90791 22.1858 6.90795 -22.0179 GPRESSAVG: 9910000 27.9916 12.2971 22.1099 12.7665 -5.87447 6.2699 22.5332 7.07976 -21.7745 TIMING: 9910000 CPU: 26007.5, 0.0026195/step Wall: 26007.5, 0.0026195/step, 0.0654875 hours remaining, 209.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9910000 654.9050 1923.0164 1849.3697 98.9360 -213642.8905 18590.0635 0.0000 0.0000 34186.7722 -156339.8276 295.9575 -190526.5998 -156249.4862 297.8227 126.9275 158.8779 561073.9557 0.0726 0.1142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9910000 PRESSURE: 9911000 -14.462 -106.041 30.9243 -106.04 111.475 -71.3962 30.9237 -71.3966 -101.018 GPRESSURE: 9911000 -29.6049 -0.663818 -39.7432 -119.699 191.149 -62.0035 96.8858 -30.69 -74.0326 PRESSAVG: 9911000 9.75844 -13.61 -10.4593 -13.61 4.19958 -4.04544 -10.4593 -4.04538 -7.09866 GPRESSAVG: 9911000 9.99596 -13.2532 -10.6302 -14.2856 4.28905 -4.16982 -10.0824 -3.93098 -7.31959 TIMING: 9911000 CPU: 26010.1, 0.00255384/step Wall: 26010.1, 0.00255384/step, 0.0631365 hours remaining, 209.914062 MB of memory in use. ENERGY: 9911000 649.8813 1939.1121 1839.0093 113.3021 -212775.1078 17971.1652 0.0000 0.0000 34459.1276 -155803.5101 298.3153 -190262.6377 -155714.5640 298.2228 -1.3352 29.1706 559701.3130 2.2865 2.3218 PRESSURE: 9912000 137.749 -108.437 -96.9302 -108.436 -2.9157 14.0179 -96.9306 14.0187 -63.3443 GPRESSURE: 9912000 150.062 -123.991 -53.3973 -74.064 49.1336 100.109 -98.1373 -15.5826 -28.15 PRESSAVG: 9912000 11.6486 -11.403 -28.9426 -11.4031 -18.1745 5.97461 -28.9425 5.97457 6.47575 GPRESSAVG: 9912000 11.6753 -11.4882 -29.0177 -10.9217 -18.2162 6.40313 -29.4784 6.02041 6.48949 TIMING: 9912000 CPU: 26012.6, 0.00254718/step Wall: 26012.6, 0.00254718/step, 0.0622644 hours remaining, 209.914062 MB of memory in use. ENERGY: 9912000 641.9528 1880.0883 1836.3637 108.1647 -212899.0641 18328.1677 0.0000 0.0000 34567.0598 -155537.2670 299.2497 -190104.3269 -155444.5054 299.9261 23.8295 57.0151 564182.0111 -0.0167 -0.0171 LDB: ============= START OF LOAD BALANCING ============== 26016.6 LDB: ============== END OF LOAD BALANCING =============== 26016.6 LDB: =============== DONE WITH MIGRATION ================ 26016.6 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26016.9 LDB: Largest compute 5797 load 0.022757 is 19.0% of average load 0.119817 LDB: Average compute 0.001371 is 1.1% of average load 0.119817 LDB: TIME 26016.9 LOAD: AVG 0.119817 MAX 0.161042 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.789 MB LDB: TIME 26016.9 LOAD: AVG 0.119817 MAX 0.161042 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: TIME 26016.9 LOAD: AVG 0.119817 MAX 0.161042 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: ============== END OF LOAD BALANCING =============== 26016.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26016.9 PRESSURE: 9913000 -81.8734 20.4804 63.788 20.4788 -30.0856 -37.5176 63.7884 -37.5184 -150.971 GPRESSURE: 9913000 -76.7267 4.99787 70.7218 65.033 35.4304 -42.4733 93.5132 -57.2518 -129.552 PRESSAVG: 9913000 7.44602 -9.17303 4.75791 -9.17301 -1.02225 19.0189 4.75791 19.019 -13.2483 GPRESSAVG: 9913000 7.44365 -9.41663 5.16529 -9.37368 -1.0225 18.8301 4.81764 18.7999 -13.4451 TIMING: 9913000 CPU: 26015.2, 0.00255943/step Wall: 26015.2, 0.00255943/step, 0.061853 hours remaining, 210.687500 MB of memory in use. ENERGY: 9913000 635.5311 1925.8295 1836.2710 117.7370 -212748.6956 18000.8516 0.0000 0.0000 34739.7718 -155492.7037 300.7449 -190232.4754 -155395.0057 299.6758 -87.6433 -56.9494 561726.1959 -2.2749 -2.3413 PRESSURE: 9914000 2.3768 -34.2919 43.4679 -34.2919 149.529 -45.2901 43.4681 -45.2901 -192.455 GPRESSURE: 9914000 29.7863 -88.959 97.6427 -0.370298 159.168 -76.541 22.4745 -39.5072 -135.202 PRESSAVG: 9914000 18.2454 -4.50674 13.3145 -4.50671 20.982 15.9836 13.3145 15.9836 -40.3188 GPRESSAVG: 9914000 18.1128 -4.37806 13.2588 -4.32658 20.9086 15.8714 13.1261 16.5449 -40.1292 TIMING: 9914000 CPU: 26017.7, 0.0025472/step Wall: 26017.7, 0.0025472/step, 0.0608497 hours remaining, 210.687500 MB of memory in use. ENERGY: 9914000 651.3757 1876.8030 1833.3542 108.7004 -212759.7774 18125.8023 0.0000 0.0000 34725.1904 -155438.5514 300.6186 -190163.7418 -155340.5538 300.2253 -13.5163 17.9175 561564.5898 -0.3638 -0.3693 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9915000 WRITING COORDINATES TO RESTART FILE AT STEP 9915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9915000 -203.19 -119.34 -118.373 -119.34 -225.775 132.184 -118.373 132.186 -108.271 GPRESSURE: 9915000 -171.853 -136.991 -106.274 -74.4093 -196.732 177.328 -182.734 85.9259 -71.5845 PRESSAVG: 9915000 36.1081 -37.9915 -22.8936 -37.9915 7.17683 -4.73996 -22.8936 -4.73999 -22.7659 GPRESSAVG: 9915000 36.0765 -37.5796 -22.813 -38.6176 7.13521 -4.30016 -22.8587 -5.1133 -22.9065 TIMING: 9915000 CPU: 26020.3, 0.00256717/step Wall: 26020.3, 0.00256717/step, 0.0606138 hours remaining, 210.687500 MB of memory in use. ENERGY: 9915000 632.6950 1911.0257 1842.7185 112.5997 -212583.2743 17831.1469 0.0000 0.0000 34395.1507 -155857.9378 297.7615 -190253.0884 -155764.4689 299.2003 -179.0788 -146.7230 563149.5945 6.8397 6.7684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9915000 PRESSURE: 9916000 49.9496 31.8561 8.58448 31.8555 -377.083 -67.2055 8.5854 -67.2059 -279.233 GPRESSURE: 9916000 26.277 39.4932 -17.4973 -9.96137 -283.11 -83.6813 -26.0561 -109.054 -246.813 PRESSAVG: 9916000 3.82144 21.8923 -4.24858 21.8924 -11.9557 17.8029 -4.24853 17.8029 16.9812 GPRESSAVG: 9916000 4.06439 22.137 -4.60081 21.9779 -12.4444 17.8585 -3.99609 17.8496 17.0416 TIMING: 9916000 CPU: 26022.8, 0.00255553/step Wall: 26022.8, 0.00255553/step, 0.0596291 hours remaining, 210.687500 MB of memory in use. ENERGY: 9916000 626.6679 1806.5852 1836.2804 105.2766 -212560.2227 17838.2737 0.0000 0.0000 34728.0120 -155619.1268 300.6431 -190347.1389 -155530.5393 299.4178 -202.1221 -167.8821 562970.0926 2.9490 2.8872 LDB: ============= START OF LOAD BALANCING ============== 26026.9 LDB: ============== END OF LOAD BALANCING =============== 26026.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26026.9 LDB: ============= START OF LOAD BALANCING ============== 26027.1 LDB: Largest compute 5797 load 0.024033 is 20.1% of average load 0.119857 LDB: Average compute 0.001376 is 1.1% of average load 0.119857 LDB: TIME 26027.1 LOAD: AVG 0.119857 MAX 0.162177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 26027.1 LOAD: AVG 0.119857 MAX 0.162177 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 26027.1 LOAD: AVG 0.119857 MAX 0.162177 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 26027.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26027.1 PRESSURE: 9917000 -312.294 -102.828 -82.6279 -102.829 -361.849 41.2614 -82.6273 41.2596 -367.383 GPRESSURE: 9917000 -252.317 -97.6893 -48.8793 -81.0457 -290.729 83.9664 -100.693 118.389 -391.763 PRESSAVG: 9917000 40.7797 23.334 -2.47862 23.3341 -61.5078 -10.2858 -2.47861 -10.2858 19.2547 GPRESSAVG: 9917000 40.642 23.1198 -2.3115 23.6146 -61.0792 -10.3617 -2.62947 -9.871 18.9125 TIMING: 9917000 CPU: 26025.4, 0.00256832/step Wall: 26025.4, 0.00256832/step, 0.0592141 hours remaining, 211.218750 MB of memory in use. ENERGY: 9917000 661.6748 1847.3747 1847.8513 100.9171 -212607.3192 17753.1536 0.0000 0.0000 34469.9421 -155926.4056 298.4089 -190396.3477 -155827.0815 299.2534 -347.1754 -311.6028 561828.3106 -0.4911 -0.5082 PRESSURE: 9918000 -23.9343 -29.3829 -1.31813 -29.3836 80.9792 25.7721 -1.31764 25.7718 -143.218 GPRESSURE: 9918000 24.9632 -18.8187 -2.30148 -4.84361 80.7715 28.1332 -22.0992 -20.5607 -84.5691 PRESSAVG: 9918000 -14.2009 23.1089 -7.47198 23.1089 -13.6594 -19.9336 -7.47194 -19.9336 21.1781 GPRESSAVG: 9918000 -14.2822 22.8431 -7.45882 22.9117 -13.7427 -20.1217 -7.30686 -19.7504 21.3395 TIMING: 9918000 CPU: 26028, 0.00255087/step Wall: 26028, 0.00255087/step, 0.0581031 hours remaining, 211.218750 MB of memory in use. ENERGY: 9918000 650.3544 1848.4506 1857.4144 105.0131 -213016.2637 18151.8084 0.0000 0.0000 34399.5826 -156003.6402 297.7998 -190403.2228 -155917.7642 298.3938 -28.7245 7.0552 562155.0923 -2.2274 -2.2285 PRESSURE: 9919000 -273.873 -31.0007 54.1499 -31.0011 184.803 -91.5815 54.1494 -91.5802 -52.8019 GPRESSURE: 9919000 -237.094 -56.2845 -11.6797 -16.616 187.05 -41.3842 72.9668 -94.1877 7.2982 PRESSAVG: 9919000 -7.17623 37.6338 4.31348 37.6338 -17.8113 -17.67 4.31344 -17.67 2.91579 GPRESSAVG: 9919000 -7.16057 37.3686 4.09705 37.3427 -17.4688 -17.6085 4.06139 -17.9509 2.59345 TIMING: 9919000 CPU: 26030.5, 0.00254725/step Wall: 26030.5, 0.00254725/step, 0.0573131 hours remaining, 211.218750 MB of memory in use. ENERGY: 9919000 624.9151 1938.9792 1821.5194 108.4893 -213024.8808 18231.8407 0.0000 0.0000 34396.7824 -155902.3546 297.7756 -190299.1371 -155804.0199 298.4222 -47.2909 -14.2484 562116.8306 -7.3572 -7.3453 PRESSURE: 9920000 128.032 -112.919 -102.183 -112.918 -155.856 19.9589 -102.184 19.9569 34.622 GPRESSURE: 9920000 99.3484 -122.523 -126.527 -190.94 -66.5344 -2.44827 -81.4442 -22.0567 80.1804 PRESSAVG: 9920000 -4.48807 -22.507 -19.3455 -22.5069 6.55482 3.8147 -19.3456 3.8147 14.7459 GPRESSAVG: 9920000 -4.49572 -22.7539 -19.5669 -22.0432 6.39734 3.61886 -18.7816 3.72709 14.8788 TIMING: 9920000 CPU: 26033.1, 0.00255128/step Wall: 26033.1, 0.00255128/step, 0.0566952 hours remaining, 211.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9920000 621.0738 1926.8333 1833.2156 105.4433 -212872.6054 18366.9504 0.0000 0.0000 34500.4436 -155518.6455 298.6730 -190019.0891 -155432.3632 299.4333 2.2661 37.6648 564048.9643 5.6042 5.5935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9920000 WRITING COORDINATES TO RESTART FILE AT STEP 9920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26037.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 26037.1 LDB: =============== DONE WITH MIGRATION ================ 26037.1 LDB: ============= START OF LOAD BALANCING ============== 26037.4 LDB: Largest compute 5797 load 0.022399 is 18.7% of average load 0.119764 LDB: Average compute 0.001370 is 1.1% of average load 0.119764 LDB: TIME 26037.4 LOAD: AVG 0.119764 MAX 0.164858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.738 MB LDB: TIME 26037.4 LOAD: AVG 0.119764 MAX 0.164858 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: TIME 26037.4 LOAD: AVG 0.119764 MAX 0.164858 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26037.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26037.4 PRESSURE: 9921000 -166.872 -89.3686 247.175 -89.3676 -98.0689 -43.692 247.174 -43.6903 -111.84 GPRESSURE: 9921000 -174.475 -90.6346 163.639 -138.753 -67.4112 38.575 283.018 -99.0247 -22.9186 PRESSAVG: 9921000 -24.8555 2.63514 -9.85385 2.63513 1.10653 0.377047 -9.85385 0.37706 12.8596 GPRESSAVG: 9921000 -24.8032 2.82191 -9.48258 2.13147 1.3937 0.317081 -10.2369 0.387637 12.8083 TIMING: 9921000 CPU: 26035.7, 0.00258307/step Wall: 26035.7, 0.00258307/step, 0.0566841 hours remaining, 211.281250 MB of memory in use. ENERGY: 9921000 656.8422 1834.3621 1821.8381 113.5132 -212821.8978 18077.8903 0.0000 0.0000 34407.3407 -155910.1111 297.8670 -190317.4518 -155806.2151 299.2580 -125.5935 -88.2682 562927.0170 -3.6298 -3.5337 PRESSURE: 9922000 88.1585 62.2476 59.7411 62.2497 3.10122 -27.1856 59.741 -27.1853 32.7942 GPRESSURE: 9922000 69.3298 61.5137 10.4077 9.51643 132.301 -58.2653 43.2127 -0.809251 18.8122 PRESSAVG: 9922000 15.5152 -28.5725 -0.983451 -28.5724 -1.37064 -41.122 -0.983405 -41.122 3.12559 GPRESSAVG: 9922000 15.418 -29.1014 -0.947721 -28.1055 -1.46893 -40.6571 -0.744302 -41.2588 3.05094 TIMING: 9922000 CPU: 26038.2, 0.00254894/step Wall: 26038.2, 0.00254894/step, 0.055227 hours remaining, 211.281250 MB of memory in use. ENERGY: 9922000 651.6337 1856.3206 1838.1835 109.6002 -213156.2873 18374.2668 0.0000 0.0000 34329.3681 -155996.9145 297.1920 -190326.2826 -155891.9198 298.2807 41.3513 73.4809 562829.3546 5.7567 5.6667 PRESSURE: 9923000 -50.7973 33.397 -53.7469 33.3972 -300.392 14.0891 -53.747 14.089 -246.275 GPRESSURE: 9923000 2.71341 26.6682 -10.6308 -22.1272 -275.298 5.01172 -46.1858 -38.1513 -219.93 PRESSAVG: 9923000 -4.92465 -6.03248 -11.4681 -6.03247 26.2487 6.93199 -11.4681 6.932 3.77939 GPRESSAVG: 9923000 -4.67366 -6.07041 -11.2278 -5.73713 26.1799 7.26679 -11.5438 6.73705 3.5915 TIMING: 9923000 CPU: 26040.8, 0.00255317/step Wall: 26040.8, 0.00255317/step, 0.0546095 hours remaining, 211.281250 MB of memory in use. ENERGY: 9923000 646.3040 1899.2502 1816.3594 94.6973 -212664.8964 17861.9181 0.0000 0.0000 34635.6771 -155710.6904 299.8437 -190346.3676 -155612.6782 298.9071 -199.1548 -164.1715 562992.5322 8.3678 8.3659 PRESSURE: 9924000 44.9572 13.166 68.9578 13.1678 -350.106 -101.958 68.9571 -101.957 95.1893 GPRESSURE: 9924000 52.5814 49.5928 4.14714 -45.3599 -315.033 -113.526 74.9539 -134.082 128.765 PRESSAVG: 9924000 -39.5036 11.464 3.56213 11.464 26.3621 -27.8813 3.56211 -27.8813 40.242 GPRESSAVG: 9924000 -39.4929 11.95 3.47036 11.3935 26.2557 -28.36 3.3369 -27.6326 40.2485 TIMING: 9924000 CPU: 26043.3, 0.00255169/step Wall: 26043.3, 0.00255169/step, 0.0538691 hours remaining, 211.281250 MB of memory in use. ENERGY: 9924000 623.0007 1928.0249 1861.7515 105.9783 -212991.1906 18030.5888 0.0000 0.0000 34574.1423 -155867.7042 299.3110 -190441.8465 -155782.3914 299.0784 -69.9866 -44.5623 561739.7002 9.0335 9.0037 LDB: ============= START OF LOAD BALANCING ============== 26047.3 LDB: ============== END OF LOAD BALANCING =============== 26047.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26047.3 LDB: ============= START OF LOAD BALANCING ============== 26047.6 LDB: Largest compute 5797 load 0.021733 is 18.1% of average load 0.119819 LDB: Average compute 0.001375 is 1.1% of average load 0.119819 LDB: TIME 26047.6 LOAD: AVG 0.119819 MAX 0.168214 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 26047.6 LOAD: AVG 0.119819 MAX 0.168214 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 26047.6 LOAD: AVG 0.119819 MAX 0.168214 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26047.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26047.6 PRESSURE: 9925000 -221.827 -118.692 153.799 -118.691 -172.999 140.483 153.799 140.484 137.873 GPRESSURE: 9925000 -183.322 -128.67 211.085 -122.146 -150.146 200.867 239.49 131.647 167.268 PRESSAVG: 9925000 26.796 13.0732 -2.58688 13.0732 -16.7428 -24.6132 -2.58685 -24.6132 -7.01189 GPRESSAVG: 9925000 26.5019 12.488 -3.19874 13.4008 -16.6803 -24.3222 -2.51904 -24.7415 -6.89225 TIMING: 9925000 CPU: 26045.9, 0.00257182/step Wall: 26045.9, 0.00257182/step, 0.0535797 hours remaining, 211.371094 MB of memory in use. ENERGY: 9925000 618.3304 1911.8198 1834.9009 113.6670 -212392.0770 17946.8837 0.0000 0.0000 34525.0493 -155441.4260 298.8860 -189966.4753 -155351.1743 299.6769 -85.6508 -55.4001 563452.1926 1.0138 0.9764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9925000 WRITING COORDINATES TO RESTART FILE AT STEP 9925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9926000 0.253611 -146.041 33.0781 -146.042 8.16066 147.175 33.0769 147.175 66.4519 GPRESSURE: 9926000 47.8621 -120.707 11.8667 -167.584 41.3593 29.464 -57.2662 152.407 82.8872 PRESSAVG: 9926000 -11.8683 -1.23177 4.51956 -1.23176 11.0121 -2.61164 4.51956 -2.61165 -7.35058 GPRESSAVG: 9926000 -11.7465 -0.79904 4.87834 -1.55245 11.0363 -2.97766 4.42639 -2.48083 -7.50013 TIMING: 9926000 CPU: 26048.5, 0.00263333/step Wall: 26048.5, 0.00263333/step, 0.0541295 hours remaining, 211.441406 MB of memory in use. ENERGY: 9926000 635.6651 1909.1102 1824.2539 108.7856 -212473.3855 18114.5958 0.0000 0.0000 34678.0571 -155202.9179 300.2106 -189880.9749 -155109.1618 300.4489 24.9554 57.3695 562975.1336 -2.7356 -2.7368 PRESSURE: 9927000 -216.539 -121.198 205.929 -121.197 228.341 97.6743 205.93 97.6755 -50.1156 GPRESSURE: 9927000 -108.738 -100.867 199.121 -200.648 221.998 124.191 222.417 110.961 -46.129 PRESSAVG: 9927000 23.7368 -4.35205 20.7329 -4.35209 -9.53002 9.14469 20.7329 9.14471 -13.7401 GPRESSAVG: 9927000 23.7314 -4.30046 20.6483 -4.02569 -9.36756 9.26159 20.5364 9.17544 -13.9611 TIMING: 9927000 CPU: 26051.1, 0.0025499/step Wall: 26051.1, 0.0025499/step, 0.0517062 hours remaining, 211.441406 MB of memory in use. ENERGY: 9927000 632.8413 1887.2010 1823.0448 110.9988 -213083.8750 18364.0007 0.0000 0.0000 34560.4523 -155705.3361 299.1925 -190265.7884 -155605.5355 299.7409 -12.7710 22.3770 563297.7975 0.1556 0.1342 PRESSURE: 9928000 -215.696 -62.5049 180.273 -62.5053 -268.957 197.221 180.273 197.222 -269.242 GPRESSURE: 9928000 -141.402 -60.1442 179.869 -87.0958 -321.007 174.466 175.171 193.519 -189.259 PRESSAVG: 9928000 12.6527 -5.58015 25.2371 -5.58015 4.31851 -5.76317 25.2371 -5.76315 -11.5854 GPRESSAVG: 9928000 12.8853 -5.27252 25.2077 -5.79677 4.08803 -5.97199 25.507 -5.67204 -11.4164 TIMING: 9928000 CPU: 26053.6, 0.0025561/step Wall: 26053.6, 0.0025561/step, 0.0511221 hours remaining, 211.441406 MB of memory in use. ENERGY: 9928000 670.1851 1854.0325 1856.6263 113.0231 -212715.5985 17893.3930 0.0000 0.0000 34595.5946 -155732.7438 299.4967 -190328.3385 -155627.4642 298.8251 -251.2987 -217.2225 562886.1619 1.7953 1.8523 LDB: ============= START OF LOAD BALANCING ============== 26057.6 LDB: ============== END OF LOAD BALANCING =============== 26057.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26057.6 LDB: ============= START OF LOAD BALANCING ============== 26057.9 LDB: Largest compute 5797 load 0.021666 is 18.1% of average load 0.119683 LDB: Average compute 0.001371 is 1.1% of average load 0.119683 LDB: TIME 26057.9 LOAD: AVG 0.119683 MAX 0.167002 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.598 MB LDB: TIME 26057.9 LOAD: AVG 0.119683 MAX 0.167002 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 26057.9 LOAD: AVG 0.119683 MAX 0.167002 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26057.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26057.9 PRESSURE: 9929000 63.4337 -108.763 84.8165 -108.763 -172.462 7.01639 84.8164 7.01529 -92.13 GPRESSURE: 9929000 71.4808 -89.805 99.9225 -112.147 -113.333 43.196 49.8691 -8.90335 -70.5706 PRESSAVG: 9929000 33.5357 5.90189 49.5988 5.90187 -24.0892 3.73921 49.5988 3.73919 14.477 GPRESSAVG: 9929000 33.2854 5.9559 49.586 6.07112 -23.5032 3.86598 50.1767 3.58921 14.2473 TIMING: 9929000 CPU: 26056.2, 0.00256756/step Wall: 26056.2, 0.00256756/step, 0.050638 hours remaining, 211.882812 MB of memory in use. ENERGY: 9929000 656.0921 1915.7491 1852.2564 118.9271 -213025.2946 18063.9205 0.0000 0.0000 34719.3411 -155699.0084 300.5680 -190418.3495 -155604.6193 299.6540 -67.0528 -37.4742 561040.1044 7.9745 8.0098 PRESSURE: 9930000 -172.112 166.263 -63.3931 166.263 -184.137 1.22134 -63.3938 1.22119 -239.601 GPRESSURE: 9930000 -163.689 209.043 -59.2323 117.994 -112.256 -20.1255 -19.5777 -25.5418 -211.776 PRESSAVG: 9930000 -41.1725 -24.4213 3.01241 -24.4213 25.0685 11.1017 3.01242 11.1017 37.0755 GPRESSAVG: 9930000 -41.1487 -24.5929 3.93856 -24.4439 24.66 10.9698 2.43041 11.2627 36.9557 TIMING: 9930000 CPU: 26058.7, 0.0025559/step Wall: 26058.7, 0.0025559/step, 0.0496981 hours remaining, 211.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9930000 626.8400 1868.6750 1853.7930 97.1220 -212465.8812 17968.0537 0.0000 0.0000 34488.8900 -155562.5074 298.5730 -190051.3974 -155471.0517 299.1773 -198.6165 -162.5740 563251.3009 6.9905 6.8223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9930000 WRITING COORDINATES TO RESTART FILE AT STEP 9930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9931000 65.4399 47.5233 91.8289 47.5234 6.32229 9.49795 91.8287 9.49743 47.9431 GPRESSURE: 9931000 147.795 73.0444 116.301 96.8299 23.2921 110.537 42.8107 2.90079 41.2195 PRESSAVG: 9931000 -5.5922 22.1234 -8.80135 22.1234 -13.2932 0.302129 -8.80131 0.302148 15.9746 GPRESSAVG: 9931000 -5.57411 22.6352 -9.23533 21.7785 -13.26 0.54608 -8.39859 0.550711 15.8833 TIMING: 9931000 CPU: 26061.3, 0.00257072/step Wall: 26061.3, 0.00257072/step, 0.0492721 hours remaining, 212.007812 MB of memory in use. ENERGY: 9931000 664.5482 1894.7229 1830.7704 93.4612 -212873.4459 18277.1160 0.0000 0.0000 34426.4970 -155686.3302 298.0328 -190112.8273 -155595.1233 299.2976 39.9018 70.7689 562064.7908 -0.9702 -0.9836 PRESSURE: 9932000 -83.4024 -132.704 -187.271 -132.706 99.7678 -27.7585 -187.27 -27.7568 -29.548 GPRESSURE: 9932000 -56.7962 -115.182 -218.932 -170.386 139.114 5.40378 -140.836 -12.1221 0.490687 PRESSAVG: 9932000 9.90598 -10.4013 7.52005 -10.4013 -1.0064 -15.9001 7.52003 -15.9001 -8.10784 GPRESSAVG: 9932000 9.94294 -10.932 7.54863 -10.1072 -1.07216 -16.3088 7.00084 -16.1689 -7.96442 TIMING: 9932000 CPU: 26063.9, 0.00255108/step Wall: 26063.9, 0.00255107/step, 0.048187 hours remaining, 212.007812 MB of memory in use. ENERGY: 9932000 620.1460 1911.9086 1804.5987 107.4877 -213185.3948 18151.2416 0.0000 0.0000 34563.1007 -156026.9117 299.2154 -190590.0124 -155924.3425 298.2436 -4.3942 27.6028 562978.4379 0.2639 0.3021 LDB: ============= START OF LOAD BALANCING ============== 26067.9 LDB: ============== END OF LOAD BALANCING =============== 26067.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26067.9 LDB: ============= START OF LOAD BALANCING ============== 26068.1 LDB: Largest compute 5785 load 0.022394 is 18.7% of average load 0.119762 LDB: Average compute 0.001372 is 1.1% of average load 0.119762 LDB: TIME 26068.1 LOAD: AVG 0.119762 MAX 0.164211 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 26068.1 LOAD: AVG 0.119762 MAX 0.164211 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 26068.1 LOAD: AVG 0.119762 MAX 0.164211 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26068.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26068.1 PRESSURE: 9933000 -231.967 -145.418 -28.3173 -145.417 -129.792 -75.715 -28.3156 -75.7161 101.517 GPRESSURE: 9933000 -139.415 -75.6499 -15.6597 -160.648 -100.094 -76.1847 -51.1209 -98.8087 83.6935 PRESSAVG: 9933000 3.11227 -0.824148 -17.6391 -0.824157 -14.7018 -34.3209 -17.6391 -34.3209 26.2614 GPRESSAVG: 9933000 3.30811 -0.64381 -17.2981 -0.734159 -14.665 -34.3264 -17.7102 -34.1279 26.0134 TIMING: 9933000 CPU: 26066.4, 0.00257033/step Wall: 26066.4, 0.00257033/step, 0.0478367 hours remaining, 210.585938 MB of memory in use. ENERGY: 9933000 670.0139 1905.5870 1833.6438 115.0026 -213045.7002 18088.6671 0.0000 0.0000 34382.6186 -156050.1672 297.6530 -190432.7858 -155953.8425 298.0405 -86.7472 -51.9384 559472.6805 4.8906 4.8855 PRESSURE: 9934000 -39.8816 4.79399 -46.4937 4.79358 -97.1732 -100.491 -46.4944 -100.491 -42.2596 GPRESSURE: 9934000 26.4476 -29.5869 24.2221 63.3953 -44.6743 -70.2402 -83.9204 -109.763 -56.6718 PRESSAVG: 9934000 -3.70501 -2.85574 -16.8398 -2.85573 -17.496 -21.1317 -16.8398 -21.1316 8.68473 GPRESSAVG: 9934000 -4.12284 -2.72706 -17.1201 -3.12822 -17.4187 -20.6644 -16.7447 -21.1756 9.24251 TIMING: 9934000 CPU: 26069, 0.00255597/step Wall: 26069, 0.00255597/step, 0.0468595 hours remaining, 210.585938 MB of memory in use. ENERGY: 9934000 624.3827 1887.8464 1851.0503 101.8583 -213223.5016 18264.5237 0.0000 0.0000 34406.8282 -156087.0120 297.8626 -190493.8403 -155994.5324 298.1040 -59.7715 -24.9662 562839.1968 -4.1721 -4.0997 PRESSURE: 9935000 -72.6483 108.43 -79.9497 108.43 -132.668 -44.8244 -79.9495 -44.8246 -50.3368 GPRESSURE: 9935000 8.09997 121.114 8.99461 101.93 -95.0232 -4.53663 -69.8594 -65.0763 -54.3332 PRESSAVG: 9935000 0.194616 -0.364704 4.49289 -0.364728 -10.7532 -7.86924 4.49294 -7.86924 -1.87445 GPRESSAVG: 9935000 0.530955 -0.354165 4.65287 -0.558561 -10.7514 -8.42258 4.82784 -7.41612 -2.18672 TIMING: 9935000 CPU: 26071.5, 0.00256135/step Wall: 26071.5, 0.00256135/step, 0.0462466 hours remaining, 210.585938 MB of memory in use. ENERGY: 9935000 629.4057 1936.9238 1838.7083 102.2754 -212774.3741 17934.1459 0.0000 0.0000 34597.9449 -155734.9702 299.5171 -190332.9151 -155633.9672 298.9528 -85.2177 -47.0855 561971.2259 -4.1443 -4.1357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9935000 WRITING COORDINATES TO RESTART FILE AT STEP 9935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9936000 -236.696 128.474 25.2461 128.474 -267.812 -49.0316 25.2455 -49.0318 -171.115 GPRESSURE: 9936000 -214.052 120.942 -39.8467 214.528 -267.261 -44.7498 162.003 -83.142 -95.2811 PRESSAVG: 9936000 -22.7299 23.2627 -0.737557 23.2627 21.1293 -14.481 -0.73755 -14.481 4.52102 GPRESSAVG: 9936000 -23.2731 23.4183 -1.04316 23.7768 21.3909 -14.1817 -0.66072 -14.6958 4.9126 TIMING: 9936000 CPU: 26074.1, 0.00257248/step Wall: 26074.1, 0.00257248/step, 0.0457329 hours remaining, 210.710938 MB of memory in use. ENERGY: 9936000 613.7816 1946.4931 1831.1311 113.4758 -212821.4481 17921.0642 0.0000 0.0000 34489.9055 -155905.5968 298.5818 -190395.5023 -155813.7119 299.4811 -225.2074 -192.1980 563556.5827 0.9735 1.0101 LDB: ============= START OF LOAD BALANCING ============== 26078.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 26078.1 LDB: =============== DONE WITH MIGRATION ================ 26078.1 LDB: ============= START OF LOAD BALANCING ============== 26078.4 LDB: Largest compute 5797 load 0.022505 is 18.8% of average load 0.119686 LDB: Average compute 0.001368 is 1.1% of average load 0.119686 LDB: TIME 26078.4 LOAD: AVG 0.119686 MAX 0.167906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 26078.4 LOAD: AVG 0.119686 MAX 0.167906 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 26078.4 LOAD: AVG 0.119686 MAX 0.167906 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26078.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26078.4 PRESSURE: 9937000 -146.79 -103.082 -166.852 -103.081 137.306 -27.197 -166.852 -27.1971 -78.3693 GPRESSURE: 9937000 -128.592 -91.3101 -207.586 -144.161 267.95 -0.995574 -66.265 8.96614 -122.415 PRESSAVG: 9937000 15.4923 -3.87716 -7.23343 -3.87717 -8.24088 2.79332 -7.23344 2.79323 -12.8362 GPRESSAVG: 9937000 15.7896 -3.73261 -6.98039 -4.29565 -8.4055 2.82928 -7.12428 2.78154 -13.0949 TIMING: 9937000 CPU: 26076.7, 0.00256825/step Wall: 26076.7, 0.00256825/step, 0.0449444 hours remaining, 210.183594 MB of memory in use. ENERGY: 9937000 649.7056 1882.1368 1836.7446 102.1155 -213087.1771 18292.7327 0.0000 0.0000 34706.5683 -155617.1737 300.4574 -190323.7420 -155528.8658 299.2449 -29.2846 5.6476 563590.7809 -1.8616 -1.9036 PRESSURE: 9938000 -217.058 171.918 -7.20514 171.917 104.929 109.626 -7.20501 109.626 -116.819 GPRESSURE: 9938000 -137.129 162.482 43.4033 133.655 147.685 50.8238 42.0244 113.648 -136.347 PRESSAVG: 9938000 22.2653 -9.70648 23.599 -9.70648 4.47196 -4.97214 23.5991 -4.97208 -15.8195 GPRESSAVG: 9938000 22.0356 -9.91025 23.2276 -10.0235 4.60066 -4.96245 23.3394 -5.24297 -15.5315 TIMING: 9938000 CPU: 26079.2, 0.0025557/step Wall: 26079.2, 0.0025557/step, 0.0440148 hours remaining, 210.441406 MB of memory in use. ENERGY: 9938000 693.6184 1907.5393 1834.4218 104.2377 -212784.8646 18126.3294 0.0000 0.0000 34378.2446 -155740.4734 297.6151 -190118.7180 -155649.4269 299.3560 -76.3160 -41.9303 561241.3365 3.6393 3.7016 PRESSURE: 9939000 -428.574 -28.0441 60.0767 -28.0434 -53.3468 67.9132 60.0772 67.9136 -387.268 GPRESSURE: 9939000 -358.446 27.6099 27.095 -18.5035 -24.9837 59.8311 27.5428 -54.1502 -380.674 PRESSAVG: 9939000 -11.7806 9.42109 -6.37567 9.42111 -5.82448 -4.5638 -6.37569 -4.56377 18.0015 GPRESSAVG: 9939000 -11.6021 9.69421 -6.2784 9.79386 -5.72634 -4.34564 -6.44249 -4.37191 17.6326 TIMING: 9939000 CPU: 26081.8, 0.00256364/step Wall: 26081.8, 0.00256364/step, 0.0434395 hours remaining, 210.441406 MB of memory in use. ENERGY: 9939000 637.4328 1844.0945 1847.5372 102.3056 -212372.9011 17631.3078 0.0000 0.0000 34569.1945 -155741.0287 299.2682 -190310.2232 -155639.1151 299.4419 -289.7295 -254.7012 562247.8678 0.1321 0.1014 PRESSURE: 9940000 84.0353 -27.2953 51.7011 -27.2964 -149.407 -56.7821 51.7006 -56.7815 48.6223 GPRESSURE: 9940000 81.6788 -18.6409 -67.7773 -23.7907 -92.3764 -33.4302 134.44 -65.2817 93.5035 PRESSAVG: 9940000 -12.6672 5.06583 -11.6982 5.06582 57.6496 -11.3078 -11.6982 -11.3078 -36.3423 GPRESSAVG: 9940000 -13.0375 5.04918 -11.6787 5.42966 57.7975 -11.3795 -11.6769 -11.5957 -36.131 TIMING: 9940000 CPU: 26084.4, 0.00255487/step Wall: 26084.4, 0.00255487/step, 0.0425812 hours remaining, 210.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9940000 610.2595 1904.0325 1842.4516 97.2642 -213157.0927 18216.0419 0.0000 0.0000 34059.7381 -156427.3048 294.8578 -190487.0429 -156342.5394 298.1606 -5.5832 27.6020 562021.4658 2.8800 2.8764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9940000 WRITING COORDINATES TO RESTART FILE AT STEP 9940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26088.5 LDB: ============== END OF LOAD BALANCING =============== 26088.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26088.5 LDB: ============= START OF LOAD BALANCING ============== 26088.7 LDB: Largest compute 5797 load 0.022741 is 19.0% of average load 0.119684 LDB: Average compute 0.001364 is 1.1% of average load 0.119684 LDB: TIME 26088.7 LOAD: AVG 0.119684 MAX 0.165599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.727 MB LDB: TIME 26088.7 LOAD: AVG 0.119684 MAX 0.165599 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: TIME 26088.7 LOAD: AVG 0.119684 MAX 0.165599 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26088.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26088.7 PRESSURE: 9941000 -97.1693 -85.3373 53.285 -85.3358 240.038 -82.4282 53.2856 -82.4268 98.4832 GPRESSURE: 9941000 -45.6677 -105.261 -62.6974 -80.8557 270.013 -95.2672 130.243 -47.8042 123.92 PRESSAVG: 9941000 0.784509 0.634652 11.6807 0.634695 -1.30064 -17.8602 11.6807 -17.8601 5.10401 GPRESSAVG: 9941000 0.897767 0.66936 11.7823 0.320392 -1.27879 -18.0419 11.4767 -18.3239 5.00502 TIMING: 9941000 CPU: 26087, 0.00265465/step Wall: 26087, 0.00265465/step, 0.0435068 hours remaining, 209.875000 MB of memory in use. ENERGY: 9941000 650.9936 1915.2095 1808.2083 108.4069 -213698.3231 18381.5489 0.0000 0.0000 34563.8578 -156270.0982 299.2220 -190833.9559 -156181.0865 297.8159 80.4507 116.0884 560739.1082 1.5293 1.5413 PRESSURE: 9942000 148.019 -62.4365 187.573 -62.4364 138.597 -63.4997 187.573 -63.4995 -82.6326 GPRESSURE: 9942000 128.067 -2.71952 146.348 -52.5229 167.419 -59.891 128.217 -53.7958 6.15068 PRESSAVG: 9942000 2.14266 12.4488 3.78379 12.4488 -2.63058 -18.9597 3.78379 -18.9597 21.6545 GPRESSAVG: 9942000 2.30097 11.9525 3.76469 12.5929 -2.97456 -18.8904 3.54917 -18.5293 21.6659 TIMING: 9942000 CPU: 26089.6, 0.00255116/step Wall: 26089.6, 0.00255116/step, 0.0411021 hours remaining, 209.875000 MB of memory in use. ENERGY: 9942000 640.4458 1882.1666 1834.7405 110.4533 -213122.2216 18411.9997 0.0000 0.0000 34461.5606 -155780.8552 298.3364 -190242.4158 -155684.1600 298.0105 67.9945 100.5455 562130.8831 7.0555 6.9974 PRESSURE: 9943000 -176.597 -91.0968 -65.2529 -91.0961 -6.709 -43.2173 -65.2531 -43.216 -154.249 GPRESSURE: 9943000 -123.121 -49.382 -29.7829 -50.9743 73.0409 -80.4717 -101.685 0.81231 -183.791 PRESSAVG: 9943000 -25.8471 -4.44447 6.76453 -4.44445 7.80806 11.1371 6.76458 11.1371 32.6453 GPRESSAVG: 9943000 -25.9793 -4.107 6.80446 -4.7582 7.99588 11.4468 6.85666 11.2376 32.5213 TIMING: 9943000 CPU: 26092.1, 0.00255446/step Wall: 26092.1, 0.00255446/step, 0.0404456 hours remaining, 209.875000 MB of memory in use. ENERGY: 9943000 662.2354 1820.4196 1850.8914 108.1751 -212573.2205 18126.3687 0.0000 0.0000 34626.5642 -155378.5662 299.7648 -190005.1303 -155274.8842 299.9534 -112.5183 -77.9574 563669.9928 4.8688 4.8460 PRESSURE: 9944000 150.99 132.279 92.3563 132.278 -318.106 -235.189 92.3559 -235.19 70.9099 GPRESSURE: 9944000 162.68 82.2488 93.5929 63.6497 -219.771 -209.644 54.3436 -180.206 61.0066 PRESSAVG: 9944000 -23.5572 -35.074 -10.8201 -35.0739 29.2798 0.163952 -10.8201 0.163949 14.2512 GPRESSAVG: 9944000 -23.4154 -35.1986 -11.1183 -35.2499 29.0783 -0.0485364 -10.6982 0.425502 14.1072 TIMING: 9944000 CPU: 26094.7, 0.00255458/step Wall: 26094.7, 0.00255457/step, 0.0397378 hours remaining, 209.875000 MB of memory in use. ENERGY: 9944000 628.7597 1846.5559 1851.7926 117.5858 -212347.8053 17995.4216 0.0000 0.0000 34485.4554 -155422.2343 298.5432 -189907.6897 -155324.8363 300.4264 -32.0688 1.3052 563669.9366 6.6579 6.5901 LDB: ============= START OF LOAD BALANCING ============== 26098.7 LDB: ============== END OF LOAD BALANCING =============== 26098.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26098.7 LDB: ============= START OF LOAD BALANCING ============== 26099 LDB: Largest compute 5797 load 0.022706 is 19.0% of average load 0.119770 LDB: Average compute 0.001371 is 1.1% of average load 0.119770 LDB: TIME 26099 LOAD: AVG 0.11977 MAX 0.162277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.906 MB LDB: TIME 26099 LOAD: AVG 0.11977 MAX 0.162277 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.109 MB LDB: TIME 26099 LOAD: AVG 0.11977 MAX 0.162277 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26099 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26099 PRESSURE: 9945000 -21.0411 -106.849 54.9097 -106.847 5.52786 4.48278 54.9087 4.4809 -67.1538 GPRESSURE: 9945000 72.6939 -51.3856 3.53613 -89.8794 -2.95459 -43.1562 83.6111 -22.5274 -54.1831 PRESSAVG: 9945000 30.7032 -1.63824 9.47606 -1.63828 -10.2289 -22.3735 9.47605 -22.3735 -18.5463 GPRESSAVG: 9945000 30.7213 -1.75482 9.20356 -1.2433 -10.1007 -22.3753 9.13729 -22.3314 -18.5651 TIMING: 9945000 CPU: 26097.3, 0.00257229/step Wall: 26097.3, 0.00257229/step, 0.0392988 hours remaining, 209.871094 MB of memory in use. ENERGY: 9945000 608.4324 1847.2573 1848.1459 111.6252 -212731.7337 18072.4994 0.0000 0.0000 34858.3954 -155385.3780 301.7718 -190243.7734 -155279.0135 299.9854 -27.5557 5.1854 561951.8865 0.6426 0.6852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9945000 WRITING COORDINATES TO RESTART FILE AT STEP 9945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9946000 212.816 -22.8947 -75.4505 -22.894 257.39 31.9021 -75.4512 31.9026 55.893 GPRESSURE: 9946000 308.834 -51.5299 -19.37 -86.0566 242.051 -81.6076 -146.962 69.5354 84.1361 PRESSAVG: 9946000 12.8003 -5.74195 -2.38239 -5.74193 -1.38242 17.1384 -2.38237 17.1384 7.59028 GPRESSAVG: 9946000 12.5348 -5.52789 -2.08594 -6.1469 -1.45489 17.2767 -2.38379 17.0749 7.66959 TIMING: 9946000 CPU: 26099.8, 0.0025718/step Wall: 26099.8, 0.0025718/step, 0.0385769 hours remaining, 209.871094 MB of memory in use. ENERGY: 9946000 656.4931 1914.0395 1830.2961 109.6599 -213149.6145 18461.0254 0.0000 0.0000 34642.4062 -155535.6943 299.9020 -190178.1005 -155449.3066 299.6613 175.3665 211.6737 562115.1678 6.3361 6.2498 PRESSURE: 9947000 -157.103 -150.799 7.21426 -150.798 -108.338 67.4327 7.21407 67.4311 81.5343 GPRESSURE: 9947000 -121.998 -215.499 -2.95421 -168.576 -109.597 66.4976 36.4545 60.0385 139.608 PRESSAVG: 9947000 -0.895672 -4.72098 -25.6961 -4.72099 12.0754 -20.4189 -25.6961 -20.4189 -8.50207 GPRESSAVG: 9947000 -0.7465 -4.90013 -25.4473 -4.66169 11.8387 -20.4398 -25.6947 -20.5082 -8.21438 TIMING: 9947000 CPU: 26102.4, 0.00255745/step Wall: 26102.4, 0.00255745/step, 0.0376514 hours remaining, 209.871094 MB of memory in use. ENERGY: 9947000 647.4132 1926.3928 1837.2294 105.5824 -212808.7791 18165.9351 0.0000 0.0000 34670.1495 -155456.0766 300.1421 -190126.2261 -155363.4851 299.7642 -61.3022 -30.6623 563080.8387 0.8925 0.9593 PRESSURE: 9948000 38.5562 -45.2609 -1.81096 -45.2597 18.3294 46.603 -1.81095 46.6035 51.5464 GPRESSURE: 9948000 113.091 52.7922 -20.7537 -130.758 -2.12292 43.2365 -25.2604 52.0434 91.568 PRESSAVG: 9948000 -7.94395 -26.4342 -27.2011 -26.4341 -23.3877 2.24035 -27.2011 2.24029 39.5139 GPRESSAVG: 9948000 -7.41944 -26.0301 -27.7186 -26.1714 -23.3121 2.11857 -27.04 2.25095 39.0458 TIMING: 9948000 CPU: 26104.9, 0.00255671/step Wall: 26104.9, 0.00255671/step, 0.0369302 hours remaining, 209.871094 MB of memory in use. ENERGY: 9948000 669.1414 1897.2119 1851.6410 104.7310 -212955.0541 18151.5760 0.0000 0.0000 34751.5758 -155529.1771 300.8471 -190280.7528 -155435.4340 300.1874 36.1440 67.5120 561831.2064 2.7274 2.7714 LDB: ============= START OF LOAD BALANCING ============== 26109 LDB: ============== END OF LOAD BALANCING =============== 26109 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26109 LDB: ============= START OF LOAD BALANCING ============== 26109.2 LDB: Largest compute 5797 load 0.021396 is 17.9% of average load 0.119806 LDB: Average compute 0.001370 is 1.1% of average load 0.119806 LDB: TIME 26109.2 LOAD: AVG 0.119806 MAX 0.163456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.922 MB LDB: TIME 26109.2 LOAD: AVG 0.119806 MAX 0.163456 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: TIME 26109.2 LOAD: AVG 0.119806 MAX 0.163456 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: ============== END OF LOAD BALANCING =============== 26109.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26109.2 PRESSURE: 9949000 177.757 14.5878 -135.856 14.5887 63.7457 -83.9827 -135.856 -83.9834 46.2167 GPRESSURE: 9949000 234.2 61.8938 -152.644 47.1105 69.6288 -154.204 -47.4005 -105.924 78.408 PRESSAVG: 9949000 5.80457 -12.8233 -17.152 -12.8233 6.54501 -30.4297 -17.152 -30.4297 1.82246 GPRESSAVG: 9949000 5.29402 -12.9584 -17.1745 -12.9578 6.44767 -30.2872 -16.5658 -30.2553 2.22366 TIMING: 9949000 CPU: 26107.5, 0.00256891/step Wall: 26107.5, 0.00256891/step, 0.0363929 hours remaining, 211.156250 MB of memory in use. ENERGY: 9949000 650.1986 1966.2786 1821.7989 106.4734 -212857.8419 18331.3619 0.0000 0.0000 34428.8881 -155552.8423 298.0535 -189981.7305 -155455.6619 299.8435 95.9064 127.4123 561719.2971 4.7240 4.6551 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9950000 WRITING COORDINATES TO RESTART FILE AT STEP 9950000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9950000 -277.487 8.73621 40.8337 8.73568 322.517 -24.6639 40.8348 -24.6647 115.045 GPRESSURE: 9950000 -244.765 -53.2733 35.1188 59.6277 360.399 -23.8681 98.3985 -95.5861 130.696 PRESSAVG: 9950000 -14.0907 26.0326 -20.2094 26.0326 14.7955 -6.88566 -20.2094 -6.88564 17.6434 GPRESSAVG: 9950000 -14.2307 26.3628 -19.9851 26.087 15.0574 -6.76003 -20.6511 -7.14426 17.3791 TIMING: 9950000 CPU: 26110.1, 0.00256795/step Wall: 26110.1, 0.00256795/step, 0.035666 hours remaining, 211.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9950000 622.1243 1889.3680 1811.1696 105.7217 -213066.5136 18284.3864 0.0000 0.0000 34692.6912 -155661.0524 300.3373 -190353.7436 -155568.1916 300.0632 53.3581 82.1098 562133.6871 6.1161 6.0686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9950000 WRITING VELOCITIES TO RESTART FILE AT STEP 9950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9951000 -290.431 36.376 -106.986 36.3761 -212.726 -54.3785 -106.986 -54.3792 -288.928 GPRESSURE: 9951000 -253.032 39.8823 -150.332 72.002 -142.179 19.9895 -51.5583 -33.8913 -290.031 PRESSAVG: 9951000 32.5005 -2.42224 2.54815 -2.42226 -18.036 -26.9763 2.54811 -26.9763 -31.2945 GPRESSAVG: 9951000 32.6546 -2.68486 2.43897 -2.06855 -18.5657 -26.8253 2.67419 -26.7306 -30.9185 TIMING: 9951000 CPU: 26112.6, 0.00256187/step Wall: 26112.6, 0.00256187/step, 0.03487 hours remaining, 211.156250 MB of memory in use. ENERGY: 9951000 633.7091 1861.9627 1839.9606 109.7992 -212656.1568 17867.7488 0.0000 0.0000 34563.8595 -155779.1170 299.2220 -190342.9765 -155692.1063 299.8065 -264.0287 -228.4142 563293.4618 -5.6100 -5.6099 PRESSURE: 9952000 -277.448 -71.0623 45.2207 -71.0626 -25.536 51.1645 45.2215 51.1667 255.708 GPRESSURE: 9952000 -243.675 -28.5621 126.03 -22.3915 -3.97693 3.11888 81.6991 56.8056 293.487 PRESSAVG: 9952000 -17.6865 -18.2846 -20.2118 -18.2847 17.8982 18.8745 -20.2118 18.8745 13.6404 GPRESSAVG: 9952000 -17.8523 -18.1843 -19.8513 -18.2517 18.3889 18.6973 -20.2635 18.6789 13.2343 TIMING: 9952000 CPU: 26115.2, 0.00254799/step Wall: 26115.2, 0.00254799/step, 0.0339732 hours remaining, 211.156250 MB of memory in use. ENERGY: 9952000 647.5876 1862.9369 1844.3887 106.6162 -212613.0821 17997.3810 0.0000 0.0000 34339.7193 -155814.4525 297.2816 -190154.1718 -155720.3093 298.7537 -15.7586 15.2785 560838.2532 4.6173 4.5903 LDB: ============= START OF LOAD BALANCING ============== 26119.2 LDB: ============== END OF LOAD BALANCING =============== 26119.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26119.2 LDB: ============= START OF LOAD BALANCING ============== 26119.5 LDB: Largest compute 5797 load 0.022461 is 18.7% of average load 0.119851 LDB: Average compute 0.001371 is 1.1% of average load 0.119851 LDB: TIME 26119.5 LOAD: AVG 0.119851 MAX 0.161721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 26119.5 LOAD: AVG 0.119851 MAX 0.161721 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: TIME 26119.5 LOAD: AVG 0.119851 MAX 0.161721 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26119.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26119.5 PRESSURE: 9953000 327.45 -84.5078 -58.4957 -84.5068 250.583 -172.425 -58.4953 -172.425 -65.9843 GPRESSURE: 9953000 382.411 -186.704 -100.485 -95.2825 230.378 -223.583 8.45063 -190.218 -19.0805 PRESSAVG: 9953000 10.6838 -8.59741 7.37595 -8.59744 2.33868 -20.6887 7.37598 -20.6887 -4.14781 GPRESSAVG: 9953000 10.7089 -8.48606 6.78425 -8.82968 2.15145 -20.7539 7.53846 -20.5472 -3.93014 TIMING: 9953000 CPU: 26117.7, 0.0025609/step Wall: 26117.7, 0.0025609/step, 0.0334339 hours remaining, 210.074219 MB of memory in use. ENERGY: 9953000 641.4894 1887.8713 1827.2762 110.7330 -213487.3130 18588.9739 0.0000 0.0000 34662.1245 -155768.8447 300.0727 -190430.9692 -155673.9188 299.2352 170.6830 197.9029 563165.4948 2.9582 2.9767 PRESSURE: 9954000 3.74237 13.1435 -109.58 13.1433 -95.5429 179.672 -109.581 179.672 234.125 GPRESSURE: 9954000 33.5544 30.2317 -103.286 28.3115 -75.7482 95.2206 -113.422 246.206 279.704 PRESSAVG: 9954000 4.79848 -3.32449 8.87768 -3.32448 9.30246 1.31882 8.87771 1.31882 14.7244 GPRESSAVG: 9954000 4.95826 -3.75174 9.24379 -2.99382 9.1004 1.16331 8.56249 1.41058 14.6643 TIMING: 9954000 CPU: 26120.3, 0.0025546/step Wall: 26120.3, 0.0025546/step, 0.0326421 hours remaining, 210.109375 MB of memory in use. ENERGY: 9954000 649.5187 1862.5276 1848.0704 121.8876 -212619.4144 18256.8299 0.0000 0.0000 34418.3020 -155462.2782 297.9619 -189880.5802 -155371.6033 299.4756 47.4416 79.1700 562634.8831 9.6085 9.5743 PRESSURE: 9955000 73.4448 77.3384 131.835 77.3376 68.9642 -45.3624 131.835 -45.3642 102.881 GPRESSURE: 9955000 92.213 92.5989 117.003 72.9482 163.66 -75.6727 156.197 -23.7026 93.7259 PRESSAVG: 9955000 -5.26953 5.83167 20.4086 5.83166 4.65907 21.0386 20.4086 21.0387 1.31466 GPRESSAVG: 9955000 -5.12328 6.20249 20.2939 5.3895 4.49416 21.1552 20.5614 21.1208 1.29546 TIMING: 9955000 CPU: 26122.9, 0.00255192/step Wall: 26122.9, 0.00255192/step, 0.031899 hours remaining, 210.109375 MB of memory in use. ENERGY: 9955000 634.8147 1874.5017 1827.9849 103.9420 -213128.2381 18314.6492 0.0000 0.0000 34329.2398 -156043.1059 297.1909 -190372.3456 -155952.3165 299.9549 81.7635 116.5331 558874.3055 0.2347 0.2221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9955000 WRITING COORDINATES TO RESTART FILE AT STEP 9955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9956000 135.971 -7.2429 -16.9266 -7.24419 -75.7276 65.7619 -16.9261 65.7609 5.45028 GPRESSURE: 9956000 148.643 -24.8084 -26.5287 0.113336 -51.3267 87.3205 -18.5915 25.0623 59.9189 PRESSAVG: 9956000 -3.32303 -5.09094 44.3244 -5.09097 -8.72806 15.6433 44.3245 15.6434 16.8106 GPRESSAVG: 9956000 -3.45597 -5.17834 44.2263 -4.90939 -8.65584 16.0908 44.3215 15.3749 16.7163 TIMING: 9956000 CPU: 26125.5, 0.00261586/step Wall: 26125.5, 0.00261586/step, 0.0319716 hours remaining, 210.234375 MB of memory in use. ENERGY: 9956000 646.6573 1922.9958 1841.2477 96.0612 -213113.2920 18187.2518 0.0000 0.0000 34689.7521 -155729.3261 300.3118 -190419.0782 -155632.5535 298.9603 21.8980 52.4116 561907.2881 1.5865 1.5348 LDB: ============= START OF LOAD BALANCING ============== 26129.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 26129.5 LDB: =============== DONE WITH MIGRATION ================ 26129.5 LDB: ============= START OF LOAD BALANCING ============== 26129.7 LDB: Largest compute 5797 load 0.021526 is 18.0% of average load 0.119733 LDB: Average compute 0.001372 is 1.1% of average load 0.119733 LDB: TIME 26129.7 LOAD: AVG 0.119733 MAX 0.162181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 26129.7 LOAD: AVG 0.119733 MAX 0.162181 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.051 MB LDB: TIME 26129.7 LOAD: AVG 0.119733 MAX 0.162181 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26129.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26129.7 PRESSURE: 9957000 -135.763 -21.3589 180.652 -21.3583 186.918 -95.1223 180.651 -95.1229 137.062 GPRESSURE: 9957000 -138.858 -39.419 177.875 14.0332 229.507 -177.948 199.256 -174.035 192.968 PRESSAVG: 9957000 12.4339 34.4622 -1.30744 34.4622 5.98693 -8.88145 -1.3075 -8.88148 -12.2673 GPRESSAVG: 9957000 12.2578 34.2889 -1.41494 34.3157 5.64711 -9.32473 -1.32397 -8.91576 -12.0357 TIMING: 9957000 CPU: 26128, 0.00256277/step Wall: 26128, 0.00256277/step, 0.0306109 hours remaining, 210.074219 MB of memory in use. ENERGY: 9957000 635.2559 1808.4764 1842.7926 102.8982 -213067.7370 18205.4127 0.0000 0.0000 34535.2758 -155937.6255 298.9745 -190472.9013 -155833.2650 299.4751 62.7393 94.5390 562541.2473 2.0512 1.9564 PRESSURE: 9958000 -99.9309 62.6614 161.393 62.6609 -213.839 -39.0894 161.394 -39.09 -224.552 GPRESSURE: 9958000 -90.9773 -6.24444 231.523 46.888 -157.18 8.61831 42.5728 -16.4998 -201.558 PRESSAVG: 9958000 0.678838 13.4619 11.5811 13.4619 -4.78799 -34.994 11.5811 -34.994 9.66438 GPRESSAVG: 9958000 0.572042 13.7763 11.8265 13.658 -5.11509 -35.1092 11.7817 -35.0684 9.66359 TIMING: 9958000 CPU: 26130.6, 0.00255357/step Wall: 26130.6, 0.00255357/step, 0.0297917 hours remaining, 210.074219 MB of memory in use. ENERGY: 9958000 653.5979 1857.8869 1820.5263 111.9012 -213050.9226 18019.3688 0.0000 0.0000 34470.2674 -156117.3740 298.4118 -190587.6414 -156024.3438 298.6479 -179.4407 -149.9053 561765.1673 1.8517 1.7068 PRESSURE: 9959000 -2.15777 -21.1065 3.77812 -21.1074 -223.251 238.356 3.77869 238.355 -98.92 GPRESSURE: 9959000 10.422 28.0192 9.53424 -131.769 -206.006 176.344 -45.5987 318.041 -33.7382 PRESSAVG: 9959000 -14.2823 -19.7419 27.4928 -19.7419 -12.8129 -5.26895 27.4928 -5.26896 37.9601 GPRESSAVG: 9959000 -14.2078 -19.5277 27.6956 -20.1846 -12.9814 -5.52361 27.4544 -4.73226 37.8506 TIMING: 9959000 CPU: 26133.1, 0.00254918/step Wall: 26133.1, 0.00254918/step, 0.0290323 hours remaining, 210.074219 MB of memory in use. ENERGY: 9959000 604.3428 1900.4169 1838.1207 98.9184 -212875.1911 18034.0183 0.0000 0.0000 34462.3582 -155937.0158 298.3433 -190399.3740 -155840.6384 298.7272 -108.1096 -76.4408 563652.5288 3.6216 3.5538 PRESSURE: 9960000 19.6346 26.6657 -114.314 26.6656 -7.76535 88.2752 -114.315 88.2752 -79.7759 GPRESSURE: 9960000 122.749 -37.3078 -39.223 101.066 -20.4973 4.04896 -256.064 109.661 -76.0043 PRESSAVG: 9960000 11.8031 -39.6383 8.49956 -39.6383 -20.2282 -5.62026 8.49955 -5.62029 10.0672 GPRESSAVG: 9960000 11.9866 -39.88 7.67234 -39.2903 -20.5738 -5.4832 8.91402 -5.89387 9.9231 TIMING: 9960000 CPU: 26135.7, 0.00255208/step Wall: 26135.7, 0.00255208/step, 0.0283565 hours remaining, 210.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9960000 614.0925 1910.5688 1843.7977 111.6082 -213084.7571 18182.2858 0.0000 0.0000 34513.2738 -155909.1302 298.7841 -190422.4041 -155816.9708 298.6138 -22.6355 8.7492 562661.4399 0.5474 0.4453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9960000 WRITING COORDINATES TO RESTART FILE AT STEP 9960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26139.7 LDB: ============== END OF LOAD BALANCING =============== 26139.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26139.7 LDB: ============= START OF LOAD BALANCING ============== 26140 LDB: Largest compute 5797 load 0.022534 is 18.8% of average load 0.119817 LDB: Average compute 0.001361 is 1.1% of average load 0.119817 LDB: TIME 26140 LOAD: AVG 0.119817 MAX 0.163899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.262 MB LDB: TIME 26140 LOAD: AVG 0.119817 MAX 0.163899 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.34 MB LDB: TIME 26140 LOAD: AVG 0.119817 MAX 0.163899 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.34 MB LDB: ============== END OF LOAD BALANCING =============== 26140 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26140 PRESSURE: 9961000 -96.3368 -16.3883 90.5825 -16.3887 123.498 -53.9914 90.5816 -53.9909 -147.394 GPRESSURE: 9961000 -33.0182 -81.0788 43.5933 20.0728 164.347 -57.607 89.7742 -13.1538 -143.64 PRESSAVG: 9961000 4.90731 -21.7079 5.648 -21.7079 -20.4678 23.2919 5.64798 23.2919 10.6741 GPRESSAVG: 9961000 5.14417 -21.776 6.18579 -21.8702 -20.3707 23.3629 5.45103 23.1391 10.667 TIMING: 9961000 CPU: 26138.3, 0.00260701/step Wall: 26138.3, 0.00260701/step, 0.0282426 hours remaining, 211.671875 MB of memory in use. ENERGY: 9961000 645.1879 1847.7821 1861.4204 119.3566 -213034.7601 18266.2646 0.0000 0.0000 34670.3069 -155624.4415 300.1435 -190294.7484 -155532.2976 298.6929 -40.0779 -4.1039 561981.1552 -1.6288 -1.5198 PRESSURE: 9962000 -58.183 -35.1339 -63.7781 -35.1326 -377.034 -118.485 -63.7788 -118.485 -220.429 GPRESSURE: 9962000 -40.3049 -58.3193 -69.6084 -56.484 -342.165 -107.902 8.58072 -93.214 -160.103 PRESSAVG: 9962000 -1.32723 6.43297 -30.7682 6.43298 -19.0746 -22.2637 -30.7682 -22.2636 18.6524 GPRESSAVG: 9962000 -1.39861 6.8226 -30.9067 6.59327 -19.1166 -22.6127 -30.5513 -22.1207 18.6851 TIMING: 9962000 CPU: 26140.8, 0.00255732/step Wall: 26140.8, 0.00255732/step, 0.0269939 hours remaining, 211.875000 MB of memory in use. ENERGY: 9962000 647.7902 1847.7565 1804.4033 100.1677 -212525.4402 17908.8402 0.0000 0.0000 34544.6514 -155671.8308 299.0557 -190216.4822 -155581.2051 298.8674 -218.5485 -180.8575 563732.9121 -0.5831 -0.6101 PRESSURE: 9963000 -62.34 158.69 101.702 158.689 -105.099 -97.6382 101.701 -97.6384 104.913 GPRESSURE: 9963000 8.22768 98.0906 70.1263 167.411 -71.2358 -104.029 56.658 -64.9671 111.949 PRESSAVG: 9963000 31.8575 -3.18881 4.21422 -3.18877 -27.792 4.77508 4.2142 4.7751 1.51768 GPRESSAVG: 9963000 31.7167 -3.01057 4.18776 -3.18758 -27.9121 4.86599 4.17677 4.92128 1.67188 TIMING: 9963000 CPU: 26143.4, 0.00255661/step Wall: 26143.4, 0.00255661/step, 0.0262762 hours remaining, 211.875000 MB of memory in use. ENERGY: 9963000 633.0362 1827.6570 1828.6187 122.2436 -212574.8527 18127.9235 0.0000 0.0000 34730.8178 -155304.5559 300.6674 -190035.3737 -155210.3879 299.4036 -20.8420 16.3138 562437.6131 1.8610 1.8255 PRESSURE: 9964000 -23.3783 25.3318 -5.04913 25.3312 -303.211 33.2728 -5.04891 33.2734 -140.62 GPRESSURE: 9964000 21.4798 -24.0305 60.6494 50.4638 -245.711 140.613 41.3295 1.71785 -137.342 PRESSAVG: 9964000 23.044 29.6032 -27.2885 29.6032 -53.892 -4.98537 -27.2885 -4.9854 11.6522 GPRESSAVG: 9964000 22.894 29.2461 -27.3732 29.5322 -53.5247 -4.76092 -27.4759 -5.39484 11.6225 TIMING: 9964000 CPU: 26146, 0.00255263/step Wall: 26146, 0.00255263/step, 0.0255263 hours remaining, 211.875000 MB of memory in use. ENERGY: 9964000 650.3602 1874.2401 1822.5161 111.4474 -212859.8572 18064.1943 0.0000 0.0000 34750.1476 -155586.9515 300.8347 -190337.0991 -155494.5190 299.3331 -155.7363 -120.5245 562952.9897 -6.3986 -6.3360 LDB: ============= START OF LOAD BALANCING ============== 26150 LDB: ============== END OF LOAD BALANCING =============== 26150 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26150 LDB: ============= START OF LOAD BALANCING ============== 26150.2 LDB: Largest compute 5797 load 0.021914 is 18.3% of average load 0.119835 LDB: Average compute 0.001361 is 1.1% of average load 0.119835 LDB: TIME 26150.2 LOAD: AVG 0.119835 MAX 0.164924 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.938 MB LDB: TIME 26150.2 LOAD: AVG 0.119835 MAX 0.164924 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.938 MB LDB: TIME 26150.2 LOAD: AVG 0.119835 MAX 0.164924 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.938 MB LDB: ============== END OF LOAD BALANCING =============== 26150.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26150.2 PRESSURE: 9965000 -30.3752 54.6746 10.337 54.6755 -2.93786 -217.623 10.3369 -217.623 -72.625 GPRESSURE: 9965000 58.3516 82.1115 -70.2324 -2.83582 46.616 -197.866 72.8435 -178.657 -115.718 PRESSAVG: 9965000 23.939 10.8746 -19.4274 10.8746 20.0477 -1.68518 -19.4274 -1.68525 -29.2306 GPRESSAVG: 9965000 24.0176 10.9209 -19.4314 10.6381 19.9321 -1.67116 -19.3199 -1.7757 -29.1657 TIMING: 9965000 CPU: 26148.5, 0.00256983/step Wall: 26148.5, 0.00256982/step, 0.0249844 hours remaining, 210.550781 MB of memory in use. ENERGY: 9965000 623.4862 1886.5090 1811.4351 98.0404 -212759.6196 18056.3323 0.0000 0.0000 34506.5301 -155777.2865 298.7257 -190283.8166 -155682.8161 298.9855 -35.3127 -3.5834 562742.3729 4.9187 4.9280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9965000 WRITING COORDINATES TO RESTART FILE AT STEP 9965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9966000 -74.682 144.042 -113.806 144.041 -109.5 128.64 -113.806 128.638 62.375 GPRESSURE: 9966000 -56.0405 169.561 -178.747 175.291 -49.6857 95.7587 -134.506 123.189 81.5009 PRESSAVG: 9966000 23.7349 -5.80232 -6.12246 -5.80227 9.66576 6.51679 -6.12245 6.51677 -17.3 GPRESSAVG: 9966000 23.6798 -5.9064 -6.22838 -5.82475 9.75432 6.50163 -6.36119 6.41169 -17.3559 TIMING: 9966000 CPU: 26151.1, 0.00256547/step Wall: 26151.1, 0.00256547/step, 0.0242294 hours remaining, 210.878906 MB of memory in use. ENERGY: 9966000 644.3137 1879.0191 1845.7334 118.5902 -212999.2976 18126.7278 0.0000 0.0000 34574.5904 -155810.3231 299.3149 -190384.9135 -155707.3114 298.8736 -40.6022 -8.0751 561566.1593 5.3669 5.3594 PRESSURE: 9967000 -54.9539 -36.0315 -9.22135 -36.0309 189.883 12.0279 -9.22085 12.0281 -326.621 GPRESSURE: 9967000 -10.8257 12.8955 -59.2738 -49.3566 187.499 -6.36389 -24.1865 -9.94384 -255.168 PRESSAVG: 9967000 17.7782 -18.4642 12.5759 -18.4642 10.8807 -4.64461 12.5759 -4.64463 -27.742 GPRESSAVG: 9967000 17.7942 -18.9808 12.7985 -18.2278 11.0885 -4.88599 12.5977 -4.51289 -27.6959 TIMING: 9967000 CPU: 26153.6, 0.00254942/step Wall: 26153.6, 0.00254942/step, 0.0233697 hours remaining, 210.878906 MB of memory in use. ENERGY: 9967000 690.8145 1866.5386 1818.9986 114.3844 -213219.9571 18247.9942 0.0000 0.0000 34595.7319 -155885.4948 299.4979 -190481.2267 -155796.7826 299.2694 -63.8971 -26.1648 561036.8224 0.3056 0.3956 PRESSURE: 9968000 -333.777 -115.784 -143.918 -115.785 -311.913 -79.9249 -143.918 -79.9234 -242.365 GPRESSURE: 9968000 -253.839 -118.831 -141.26 -32.8079 -267.327 -79.6234 -157.367 8.21214 -261.502 PRESSAVG: 9968000 13.0817 4.10406 -11.8098 4.10407 36.738 -5.47266 -11.8098 -5.47271 -44.0071 GPRESSAVG: 9968000 13.1219 3.85479 -12.0448 4.01137 36.5964 -5.56132 -11.6351 -5.87188 -43.9166 TIMING: 9968000 CPU: 26156.2, 0.00254989/step Wall: 26156.2, 0.00254989/step, 0.0226657 hours remaining, 210.878906 MB of memory in use. ENERGY: 9968000 626.7906 1891.1712 1854.4475 116.0960 -212633.5032 17884.1545 0.0000 0.0000 34548.6812 -155712.1622 299.0906 -190260.8434 -155620.0166 299.6122 -296.0184 -260.8895 562006.6392 1.9375 1.9339 LDB: ============= START OF LOAD BALANCING ============== 26160.2 LDB: ============== END OF LOAD BALANCING =============== 26160.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26160.2 LDB: ============= START OF LOAD BALANCING ============== 26160.5 LDB: Largest compute 5797 load 0.021839 is 18.2% of average load 0.119811 LDB: Average compute 0.001364 is 1.1% of average load 0.119811 LDB: TIME 26160.5 LOAD: AVG 0.119811 MAX 0.164364 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.492 MB LDB: TIME 26160.5 LOAD: AVG 0.119811 MAX 0.164364 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.496 MB LDB: TIME 26160.5 LOAD: AVG 0.119811 MAX 0.164364 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.496 MB LDB: ============== END OF LOAD BALANCING =============== 26160.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26160.5 PRESSURE: 9969000 -94.7673 -89.306 149.28 -89.3063 -219.127 206.142 149.281 206.143 -360.536 GPRESSURE: 9969000 -114.851 -45.0034 95.275 -106.839 -134.846 218.188 155.426 171.893 -338.906 PRESSAVG: 9969000 7.94201 -13.1519 -3.45051 -13.1519 5.29052 2.50105 -3.4505 2.50106 6.89994 GPRESSAVG: 9969000 7.87816 -12.7114 -3.56679 -12.787 5.56366 2.84969 -3.626 2.71037 6.593 TIMING: 9969000 CPU: 26158.8, 0.00256973/step Wall: 26158.8, 0.00256973/step, 0.0221282 hours remaining, 210.777344 MB of memory in use. ENERGY: 9969000 640.1338 1906.7187 1834.5296 110.4755 -212536.0903 17958.2058 0.0000 0.0000 34379.8369 -155706.1900 297.6289 -190086.0269 -155613.9359 299.2876 -224.8101 -196.2011 562214.2022 6.7108 6.6783 PRESSURE: 9970000 8.3455 25.1482 -79.6355 25.1471 -147.136 120.619 -79.6365 120.618 -288.932 GPRESSURE: 9970000 75.0147 -31.4242 -78.3441 -13.2582 -75.497 62.2867 -63.6996 7.65178 -322.267 PRESSAVG: 9970000 -2.08193 -23.4847 -9.77104 -23.4847 36.5862 10.5859 -9.77103 10.5859 -30.7953 GPRESSAVG: 9970000 -1.91295 -23.4937 -9.35601 -23.575 36.1923 10.0356 -9.76022 10.9167 -30.4366 TIMING: 9970000 CPU: 26161.3, 0.00255696/step Wall: 26161.3, 0.00255696/step, 0.021308 hours remaining, 210.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9970000 601.0587 1928.0570 1838.5103 109.6281 -213085.9182 17899.1989 0.0000 0.0000 34627.8470 -156081.6183 299.7759 -190709.4652 -155984.6225 298.7516 -142.5741 -107.5829 561519.6007 1.2364 1.2809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9970000 WRITING COORDINATES TO RESTART FILE AT STEP 9970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9971000 -83.5718 78.9405 25.8397 78.9405 185.105 40.8639 25.8399 40.8658 63.3222 GPRESSURE: 9971000 -30.0911 168.174 82.9382 98.4147 229.33 -24.6258 19.4662 26.1997 71.7019 PRESSAVG: 9971000 13.2722 -5.19794 19.2967 -5.19798 -6.39301 -24.3782 19.2967 -24.3782 -16.0398 GPRESSAVG: 9971000 13.3674 -4.86769 18.7731 -5.27335 -6.33862 -24.329 19.7787 -24.3889 -16.206 TIMING: 9971000 CPU: 26164.1, 0.00274752/step Wall: 26164.1, 0.00274752/step, 0.0221328 hours remaining, 210.777344 MB of memory in use. ENERGY: 9971000 654.2193 1880.1824 1820.8099 107.0754 -213651.0423 18378.3491 0.0000 0.0000 34765.1980 -156045.2082 300.9650 -190810.4062 -155949.9763 298.6425 54.9517 90.3135 561296.3569 -3.0535 -3.0591 PRESSURE: 9972000 -206.945 -56.427 -155.342 -56.4268 161.547 -14.8023 -155.342 -14.8031 16.4372 GPRESSURE: 9972000 -121.017 -50.7189 -147.988 1.0074 156.828 31.8552 -127.543 -9.13225 31.2954 PRESSAVG: 9972000 6.01718 -13.9479 -29.1654 -13.9479 -7.49063 -12.5867 -29.1654 -12.5867 2.05762 GPRESSAVG: 9972000 5.84328 -14.0871 -28.7979 -13.8083 -7.33978 -12.3033 -29.2925 -12.8083 1.98723 TIMING: 9972000 CPU: 26166.6, 0.00255575/step Wall: 26166.6, 0.00255575/step, 0.019878 hours remaining, 210.777344 MB of memory in use. ENERGY: 9972000 613.0099 1868.4532 1819.3116 108.0065 -213310.4254 18199.9313 0.0000 0.0000 34727.8579 -155973.8549 300.6417 -190701.7128 -155878.5643 298.9536 -9.6535 22.3689 562216.8809 0.1947 0.1636 LDB: ============= START OF LOAD BALANCING ============== 26170.6 LDB: ============== END OF LOAD BALANCING =============== 26170.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26170.6 LDB: ============= START OF LOAD BALANCING ============== 26170.9 LDB: Largest compute 5797 load 0.021455 is 17.9% of average load 0.119799 LDB: Average compute 0.001365 is 1.1% of average load 0.119799 LDB: TIME 26170.9 LOAD: AVG 0.119799 MAX 0.164299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.004 MB LDB: TIME 26170.9 LOAD: AVG 0.119799 MAX 0.164299 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: TIME 26170.9 LOAD: AVG 0.119799 MAX 0.164299 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26170.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26170.9 PRESSURE: 9973000 140.074 -86.7719 -13.9826 -86.7721 32.5461 79.7756 -13.982 79.775 -8.52922 GPRESSURE: 9973000 229.315 -93.663 -34.6235 -42.8067 2.59289 29.228 11.6186 107.087 28.9331 PRESSAVG: 9973000 -14.0532 5.64443 -10.0461 5.64442 7.98153 34.7338 -10.0461 34.7338 10.2832 GPRESSAVG: 9973000 -14.0147 5.95443 -10.0198 5.31062 7.87187 34.9133 -10.0705 35.0482 9.96871 TIMING: 9973000 CPU: 26169.2, 0.00256766/step Wall: 26169.2, 0.00256766/step, 0.0192574 hours remaining, 210.003906 MB of memory in use. ENERGY: 9973000 635.9720 1869.5665 1805.9731 100.6217 -213089.6132 18270.5715 0.0000 0.0000 34512.0400 -155894.8683 298.7734 -190406.9083 -155803.7478 298.6008 54.6971 86.9469 561390.9215 1.4039 1.2753 PRESSURE: 9974000 64.9785 114.136 -149.038 114.134 56.3209 -13.2005 -149.038 -13.2003 0.245071 GPRESSURE: 9974000 56.1263 66.2438 -134.765 114.189 84.1249 -110.945 -61.7266 65.9771 74.9883 PRESSAVG: 9974000 -8.73126 -1.45748 -33.2725 -1.45751 10.2385 -30.4576 -33.2724 -30.4576 11.5671 GPRESSAVG: 9974000 -8.58574 -1.85699 -33.1143 -1.23486 10.1952 -30.353 -33.1266 -30.6932 11.3438 TIMING: 9974000 CPU: 26171.7, 0.00255511/step Wall: 26171.7, 0.00255511/step, 0.0184536 hours remaining, 210.207031 MB of memory in use. ENERGY: 9974000 625.6946 1915.5322 1814.0969 104.1119 -212735.4173 18122.6983 0.0000 0.0000 34368.2006 -155785.0829 297.5282 -190153.2835 -155687.4360 299.0468 40.5148 71.7465 562276.4505 4.3581 4.3178 PRESSURE: 9975000 -255.426 46.0252 189.029 46.0243 -84.2631 5.26179 189.029 5.26125 -342.255 GPRESSURE: 9975000 -183.406 51.5134 213.724 85.2769 -104.598 -12.4866 229.941 39.5242 -296.587 PRESSAVG: 9975000 -19.3621 -13.6552 -4.20898 -13.6552 13.2686 -22.0808 -4.20899 -22.0808 6.49813 GPRESSAVG: 9975000 -19.4273 -13.3606 -4.42043 -13.7961 13.2202 -22.5822 -4.74706 -21.5701 6.70288 TIMING: 9975000 CPU: 26174.3, 0.00255843/step Wall: 26174.3, 0.00255843/step, 0.0177669 hours remaining, 210.207031 MB of memory in use. ENERGY: 9975000 619.5341 1883.6329 1815.4929 106.5677 -212424.9638 17810.9824 0.0000 0.0000 34555.6995 -155633.0543 299.1513 -190188.7538 -155538.0988 299.2263 -227.3147 -194.8638 563658.3937 0.1349 0.1653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9975000 WRITING COORDINATES TO RESTART FILE AT STEP 9975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9976000 -238.369 -39.8572 64.7796 -39.8584 -208.581 -116.147 64.7796 -116.145 -138.022 GPRESSURE: 9976000 -235.24 -47.6887 66.7209 -115.667 -170.95 -128.13 68.3649 -123.921 -87.8625 PRESSAVG: 9976000 -10.8483 -1.24655 -6.88425 -1.24654 -8.92897 -29.1398 -6.88425 -29.1398 20.7691 GPRESSAVG: 9976000 -10.7554 -1.31301 -6.24668 -0.666476 -8.79846 -28.9797 -7.12033 -29.4352 20.6965 TIMING: 9976000 CPU: 26177, 0.00273522/step Wall: 26177, 0.00273522/step, 0.0182348 hours remaining, 210.207031 MB of memory in use. ENERGY: 9976000 665.7533 1893.1554 1848.6458 109.5501 -212564.7613 17781.2962 0.0000 0.0000 34680.6338 -155585.7266 300.2329 -190266.3604 -155480.2407 299.3934 -194.9905 -164.6842 563114.1061 0.3306 0.3809 LDB: ============= START OF LOAD BALANCING ============== 26181.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 26181.1 LDB: =============== DONE WITH MIGRATION ================ 26181.1 LDB: ============= START OF LOAD BALANCING ============== 26181.3 LDB: Largest compute 5797 load 0.022151 is 18.5% of average load 0.119782 LDB: Average compute 0.001364 is 1.1% of average load 0.119782 LDB: TIME 26181.3 LOAD: AVG 0.119782 MAX 0.166629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 26181.3 LOAD: AVG 0.119782 MAX 0.166629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 26181.3 LOAD: AVG 0.119782 MAX 0.166629 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26181.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26181.3 PRESSURE: 9977000 -75.0407 17.01 37.307 17.0111 -39.7852 -33.2088 37.3072 -33.2079 -261.181 GPRESSURE: 9977000 -12.1697 64.2154 0.2207 19.8849 -25.2976 -22.5657 57.1818 -46.0829 -227.96 PRESSAVG: 9977000 -22.8121 -25.8103 25.8015 -25.8103 47.8008 7.99734 25.8015 7.99729 -15.1851 GPRESSAVG: 9977000 -22.9929 -25.446 25.3388 -26.4051 47.8889 8.14575 26.0269 8.10668 -15.1065 TIMING: 9977000 CPU: 26179.6, 0.00256841/step Wall: 26179.6, 0.00256841/step, 0.0164093 hours remaining, 210.312500 MB of memory in use. ENERGY: 9977000 637.3621 1857.5378 1832.1883 107.9937 -213011.4756 18024.8994 0.0000 0.0000 34714.3381 -155837.1562 300.5247 -190551.4944 -155737.2328 299.1700 -125.3358 -88.4758 561230.5679 3.2679 3.2632 PRESSURE: 9978000 8.02957 51.0623 -62.8021 51.0626 -192.489 -28.5374 -62.8019 -28.538 4.66403 GPRESSURE: 9978000 22.427 39.5723 11.6747 77.6508 -146.668 67.1312 -59.2438 -157.816 45.052 PRESSAVG: 9978000 13.5147 4.92652 21.5666 4.92654 -31.1373 28.1879 21.5666 28.1879 18.9183 GPRESSAVG: 9978000 13.6666 4.62844 21.838 5.11799 -30.9149 28.1618 21.8334 28.2492 18.6657 TIMING: 9978000 CPU: 26182.2, 0.00255692/step Wall: 26182.2, 0.00255692/step, 0.0156256 hours remaining, 210.515625 MB of memory in use. ENERGY: 9978000 647.0675 1937.8941 1823.7966 106.4998 -212879.2128 18191.3211 0.0000 0.0000 34444.4641 -155728.1697 298.1884 -190172.6337 -155634.0173 298.9882 -59.9317 -26.3963 562540.6950 0.4319 0.4725 PRESSURE: 9979000 155.787 7.40313 57.7304 7.40233 227.407 -93.0615 57.731 -93.0601 -47.9671 GPRESSURE: 9979000 186.593 -43.8078 86.5312 -50.3739 250.578 -96.3168 72.4107 -50.5971 4.86666 PRESSAVG: 9979000 17.1136 27.5159 1.44525 27.5159 -2.99359 23.5657 1.44529 23.5657 -14.8527 GPRESSAVG: 9979000 17.1893 27.5239 1.52752 27.5255 -2.95994 23.1721 1.1614 23.6311 -14.7494 TIMING: 9979000 CPU: 26184.7, 0.00255886/step Wall: 26184.7, 0.00255886/step, 0.0149267 hours remaining, 210.515625 MB of memory in use. ENERGY: 9979000 631.9363 1884.9962 1838.4434 107.1475 -213191.7868 18387.3879 0.0000 0.0000 34698.3421 -155643.5333 300.3862 -190341.8754 -155552.7150 299.6492 111.7423 147.3460 562005.1878 -0.2442 -0.1733 PRESSURE: 9980000 62.2286 -42.7638 175.689 -42.7636 106.442 235.858 175.689 235.86 -120.93 GPRESSURE: 9980000 68.1084 7.97951 184.574 4.08454 162.554 238.829 165.735 236.528 -82.9114 PRESSAVG: 9980000 -0.110581 10.9876 17.8069 10.9876 8.79595 -33.1619 17.8069 -33.1619 -19.2029 GPRESSAVG: 9980000 -0.407515 11.0299 17.7363 11.0285 8.69612 -32.8435 17.8624 -33.1612 -19.0634 TIMING: 9980000 CPU: 26187.3, 0.00255499/step Wall: 26187.3, 0.00255499/step, 0.0141944 hours remaining, 210.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9980000 625.4929 1848.2853 1844.1601 104.1754 -213020.1924 18278.5422 0.0000 0.0000 34532.7262 -155786.8103 298.9525 -190319.5365 -155693.9012 298.7304 15.9137 49.2505 562216.2524 -3.5058 -3.5916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9980000 WRITING COORDINATES TO RESTART FILE AT STEP 9980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26191.3 LDB: ============== END OF LOAD BALANCING =============== 26191.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26191.3 LDB: ============= START OF LOAD BALANCING ============== 26191.6 LDB: Largest compute 5797 load 0.023113 is 19.3% of average load 0.119762 LDB: Average compute 0.001365 is 1.1% of average load 0.119762 LDB: TIME 26191.6 LOAD: AVG 0.119762 MAX 0.166362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.312 MB LDB: TIME 26191.6 LOAD: AVG 0.119762 MAX 0.166362 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: TIME 26191.6 LOAD: AVG 0.119762 MAX 0.166362 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: ============== END OF LOAD BALANCING =============== 26191.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26191.6 PRESSURE: 9981000 -278.621 61.4853 -190.003 61.485 73.8021 70.5788 -190.004 70.5788 199.909 GPRESSURE: 9981000 -268.239 147.184 -156.047 7.93807 117.027 -59.3615 -206.583 113.817 229.274 PRESSAVG: 9981000 -1.05676 -18.1484 -28.6637 -18.1484 27.6305 -17.1513 -28.6637 -17.1513 -36.1651 GPRESSAVG: 9981000 -1.00184 -18.2423 -28.7033 -18.1604 27.7066 -17.0988 -28.7373 -17.4716 -36.1077 TIMING: 9981000 CPU: 26189.9, 0.00258522/step Wall: 26189.9, 0.00258522/step, 0.0136442 hours remaining, 209.492188 MB of memory in use. ENERGY: 9981000 625.1124 1892.6682 1835.3603 101.6984 -213179.9708 18277.9577 0.0000 0.0000 34715.1262 -155732.0477 300.5315 -190447.1739 -155637.9060 299.1693 -1.6367 26.0208 562963.7684 -3.1971 -3.1343 PRESSURE: 9982000 -51.593 -71.2867 141.423 -71.2868 105.175 -42.4862 141.423 -42.4876 -75.4646 GPRESSURE: 9982000 4.7171 8.20651 63.1061 -70.1837 106.417 -3.9012 106.081 -252.636 -39.1045 PRESSAVG: 9982000 -22.557 22.2006 -28.7795 22.2007 16.2811 -2.45543 -28.7795 -2.45539 4.20644 GPRESSAVG: 9982000 -22.7481 22.2464 -28.3531 22.1802 16.3574 -2.49679 -29.084 -2.07188 4.24866 TIMING: 9982000 CPU: 26192.4, 0.00255571/step Wall: 26192.4, 0.00255571/step, 0.0127786 hours remaining, 209.492188 MB of memory in use. ENERGY: 9982000 665.9165 1859.3017 1841.4602 92.9811 -212937.0588 18198.4906 0.0000 0.0000 34523.3766 -155755.5321 298.8715 -190278.9087 -155667.6124 299.3459 -7.2940 24.0099 561666.8457 -0.6898 -0.7140 PRESSURE: 9983000 -170.415 65.637 -176.223 65.6373 56.7496 40.5691 -176.223 40.569 -138.806 GPRESSURE: 9983000 -71.8826 41.6813 -132.371 79.9281 87.2647 76.0571 -149.816 -63.6966 -163.971 PRESSAVG: 9983000 43.4156 29.3187 -9.42875 29.3186 -41.9162 -16.8197 -9.42875 -16.8198 16.5028 GPRESSAVG: 9983000 43.5004 29.4858 -9.72896 28.9884 -41.853 -16.4282 -8.83464 -16.9653 16.4314 TIMING: 9983000 CPU: 26195, 0.00255811/step Wall: 26195, 0.00255811/step, 0.01208 hours remaining, 209.492188 MB of memory in use. ENERGY: 9983000 625.4692 1919.5946 1850.7185 89.9505 -212909.2953 18097.9421 0.0000 0.0000 34441.3267 -155884.2937 298.1612 -190325.6204 -155787.7793 299.3105 -84.1571 -49.5295 563165.1023 6.0007 6.0263 PRESSURE: 9984000 279.175 88.2794 -50.475 88.2796 -174.076 42.4111 -50.4758 42.4122 156.526 GPRESSURE: 9984000 338.668 100.597 -45.7427 119.842 -195.591 95.3368 -77.5145 70.1495 223.35 PRESSAVG: 9984000 23.1201 45.8912 -22.0908 45.8912 -45.5997 3.83608 -22.0908 3.83606 13.3583 GPRESSAVG: 9984000 23.0496 45.6971 -21.8748 46.0317 -45.5352 4.28669 -22.3866 3.87805 13.1612 TIMING: 9984000 CPU: 26197.5, 0.00255826/step Wall: 26197.5, 0.00255826/step, 0.01137 hours remaining, 209.492188 MB of memory in use. ENERGY: 9984000 623.5670 1870.1493 1832.8642 97.8223 -212787.1296 18323.4222 0.0000 0.0000 34583.5604 -155455.7443 299.3925 -190039.3047 -155353.4855 299.5570 87.2083 122.1420 562469.4890 -3.0405 -3.1081 LDB: ============= START OF LOAD BALANCING ============== 26201.6 LDB: ============== END OF LOAD BALANCING =============== 26201.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26201.6 LDB: ============= START OF LOAD BALANCING ============== 26201.8 LDB: Largest compute 5797 load 0.023562 is 19.7% of average load 0.119701 LDB: Average compute 0.001363 is 1.1% of average load 0.119701 LDB: TIME 26201.8 LOAD: AVG 0.119701 MAX 0.168125 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.797 MB LDB: TIME 26201.8 LOAD: AVG 0.119701 MAX 0.168125 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: TIME 26201.8 LOAD: AVG 0.119701 MAX 0.168125 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26201.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26201.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9985000 WRITING COORDINATES TO RESTART FILE AT STEP 9985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9985000 -103.563 -184.864 24.9458 -184.864 14.2804 53.9321 24.9464 53.932 77.0596 GPRESSURE: 9985000 -64.4395 -152.877 -24.6129 -69.8494 30.2091 66.7873 -37.4797 22.745 121.059 PRESSAVG: 9985000 18.5489 -39.1833 -12.5922 -39.1833 -26.0589 43.999 -12.5922 43.999 21.804 GPRESSAVG: 9985000 18.4469 -39.3024 -12.5063 -39.0064 -26.2298 43.6304 -12.1546 44.0238 21.8786 TIMING: 9985000 CPU: 26200.2, 0.00263166/step Wall: 26200.2, 0.00263166/step, 0.0109653 hours remaining, 211.222656 MB of memory in use. ENERGY: 9985000 683.9010 1892.9079 1831.0993 102.5786 -212698.5596 18217.1903 0.0000 0.0000 34493.9193 -155476.9632 298.6165 -189970.8824 -155383.7265 300.1458 -4.0744 28.9428 562783.5894 4.7646 4.6986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9985000 PRESSURE: 9986000 40.0093 84.6458 31.7658 84.6466 -13.6256 -207.914 31.7662 -207.914 -43.9171 GPRESSURE: 9986000 91.9973 80.7014 45.4331 96.8195 25.6218 -228.879 36.6243 -191.657 -41.5595 PRESSAVG: 9986000 -4.43646 21.5963 14.1956 21.5963 -0.268435 -0.142688 14.1956 -0.142659 7.70681 GPRESSAVG: 9986000 -4.56521 21.4208 14.076 21.8869 -0.164541 -0.201556 14.0668 -0.168757 7.55534 TIMING: 9986000 CPU: 26202.7, 0.00256237/step Wall: 26202.7, 0.00256237/step, 0.00996476 hours remaining, 211.480469 MB of memory in use. ENERGY: 9986000 632.7180 1805.6658 1844.5859 119.3757 -212164.4959 18064.1461 0.0000 0.0000 34484.0503 -155213.9540 298.5311 -189698.0044 -155121.3858 300.1541 -5.8445 25.3532 564172.5157 1.0006 0.9419 PRESSURE: 9987000 130.731 -61.5667 30.5836 -61.5657 -160.434 -74.5958 30.5836 -74.5953 -89.1009 GPRESSURE: 9987000 131.852 -93.4137 95.783 23.4537 -127.102 -80.7008 -28.3779 -130.059 -18.8883 PRESSAVG: 9987000 -1.6935 1.45097 12.217 1.45097 -3.04527 -33.1072 12.217 -33.1072 5.77349 GPRESSAVG: 9987000 -1.84847 1.5219 11.7934 1.25257 -3.03647 -33.2748 12.4997 -33.0446 6.0101 TIMING: 9987000 CPU: 26205.3, 0.00255547/step Wall: 26205.3, 0.00255547/step, 0.00922808 hours remaining, 211.480469 MB of memory in use. ENERGY: 9987000 650.5491 1883.3931 1867.7891 94.0256 -212515.9107 18081.2248 0.0000 0.0000 34570.4636 -155368.4654 299.2792 -189938.9290 -155278.6337 300.4833 -39.6012 -4.7128 564640.3087 0.3449 0.3751 PRESSURE: 9988000 263.414 -222.587 117.856 -222.587 304.8 -252.425 117.855 -252.425 -35.4767 GPRESSURE: 9988000 230.645 -241.386 -36.9803 -232.343 360.888 -199.759 222.906 -136.167 45.94 PRESSAVG: 9988000 -17.1454 -4.94116 -18.751 -4.94116 3.00991 -5.92113 -18.751 -5.9211 -0.176701 GPRESSAVG: 9988000 -17.065 -5.14132 -18.6262 -4.90131 2.89765 -5.33615 -18.7206 -5.80895 -0.426886 TIMING: 9988000 CPU: 26207.8, 0.00255353/step Wall: 26207.8, 0.00255353/step, 0.00851178 hours remaining, 211.480469 MB of memory in use. ENERGY: 9988000 605.3136 1854.0135 1847.1949 96.1064 -212868.2416 18505.8164 0.0000 0.0000 34658.4335 -155301.3633 300.0407 -189959.7967 -155211.4830 300.3337 177.5792 212.4910 562502.1062 -4.7707 -4.8647 LDB: ============= START OF LOAD BALANCING ============== 26211.9 LDB: ============== END OF LOAD BALANCING =============== 26211.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26211.9 LDB: ============= START OF LOAD BALANCING ============== 26212.1 LDB: Largest compute 5797 load 0.022889 is 19.1% of average load 0.119719 LDB: Average compute 0.001366 is 1.1% of average load 0.119719 LDB: TIME 26212.1 LOAD: AVG 0.119719 MAX 0.164765 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 26212.1 LOAD: AVG 0.119719 MAX 0.164765 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 26212.1 LOAD: AVG 0.119719 MAX 0.164765 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 26212.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26212.1 PRESSURE: 9989000 -202.724 -69.8645 -82.1816 -69.8644 -235.429 -61.487 -82.1813 -61.4877 -235.65 GPRESSURE: 9989000 -137.746 -49.9555 -57.3301 -76.5414 -242.601 -159.568 -187.467 13.9159 -187.158 PRESSAVG: 9989000 -5.74575 9.31665 -3.93637 9.31665 2.99005 -4.07607 -3.93633 -4.07606 0.476963 GPRESSAVG: 9989000 -5.503 9.23118 -4.23922 9.81607 2.98824 -4.89805 -3.72374 -3.7652 0.421712 TIMING: 9989000 CPU: 26210.4, 0.002569/step Wall: 26210.4, 0.002569/step, 0.00784972 hours remaining, 211.355469 MB of memory in use. ENERGY: 9989000 649.8527 1887.9940 1857.5680 101.1695 -212278.2988 17769.8639 0.0000 0.0000 34595.6208 -155416.2298 299.4969 -190011.8506 -155321.3385 300.1688 -224.6010 -189.1685 563305.0595 -0.7596 -0.6977 PRESSURE: 9990000 204.934 -178.534 -98.1486 -178.533 31.5038 125.187 -98.1475 125.187 207.871 GPRESSURE: 9990000 284.629 -90.096 -61.855 -179.998 60.8515 147.239 -45.2721 77.63 188.676 PRESSAVG: 9990000 7.68927 7.92526 1.14788 7.92522 3.46042 11.5416 1.14789 11.5416 0.404267 GPRESSAVG: 9990000 7.96696 8.23543 0.912549 7.45661 3.19615 12.0498 1.06257 11.3884 0.624467 TIMING: 9990000 CPU: 26213, 0.00255665/step Wall: 26213, 0.00255665/step, 0.0071018 hours remaining, 211.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9990000 647.4832 1867.7778 1874.3110 112.4130 -213346.6248 18488.5765 0.0000 0.0000 34643.1678 -155712.8955 299.9086 -190356.0632 -155618.2984 299.6297 148.1029 178.0522 561836.2228 3.8513 3.9292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9990000 WRITING COORDINATES TO RESTART FILE AT STEP 9990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9991000 -32.8855 1.70505 17.674 1.70522 -487.411 -130.185 17.673 -130.185 -55.8325 GPRESSURE: 9991000 10.6664 -35.8405 -49.5304 44.3193 -444.473 -173.115 106.028 -153.217 -44.363 PRESSAVG: 9991000 -4.38467 -4.41678 -39.4723 -4.41679 3.71645 0.597982 -39.4723 0.597948 -0.593152 GPRESSAVG: 9991000 -4.71601 -4.05519 -39.0401 -4.37502 4.12557 0.418853 -39.6756 0.546622 -0.639856 TIMING: 9991000 CPU: 26215.6, 0.00259186/step Wall: 26215.6, 0.00259186/step, 0.00647964 hours remaining, 211.355469 MB of memory in use. ENERGY: 9991000 695.3523 1879.2486 1844.3477 122.6187 -212932.2668 17949.7880 0.0000 0.0000 34486.1300 -155954.7814 298.5491 -190440.9114 -155860.1236 299.0976 -192.0429 -159.3900 562395.0226 -0.4205 -0.4101 PRESSURE: 9992000 -256.732 -53.595 10.9844 -53.5938 -252.9 140.901 10.984 140.9 -27.7077 GPRESSURE: 9992000 -257.159 1.65285 127.538 -53.5816 -184.356 119.556 -72.3476 174.422 -4.66095 PRESSAVG: 9992000 29.0004 -3.55981 10.6518 -3.55982 12.9503 22.313 10.6518 22.313 -6.31319 GPRESSAVG: 9992000 29.0663 -3.72026 10.4456 -3.64312 12.7608 22.537 10.8109 22.6499 -6.31689 TIMING: 9992000 CPU: 26218.1, 0.00256271/step Wall: 26218.1, 0.00256271/step, 0.0056949 hours remaining, 211.355469 MB of memory in use. ENERGY: 9992000 634.2615 1868.1247 1808.0843 126.2356 -212756.2231 18051.7304 0.0000 0.0000 34671.7715 -155596.0152 300.1562 -190267.7866 -155491.1464 299.5244 -179.1133 -148.7254 564066.0222 11.8792 11.8367 LDB: ============= START OF LOAD BALANCING ============== 26222.1 LDB: ============== END OF LOAD BALANCING =============== 26222.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26222.1 LDB: ============= START OF LOAD BALANCING ============== 26222.4 LDB: Largest compute 5797 load 0.023487 is 19.6% of average load 0.119814 LDB: Average compute 0.001364 is 1.1% of average load 0.119814 LDB: TIME 26222.4 LOAD: AVG 0.119814 MAX 0.166744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 26222.4 LOAD: AVG 0.119814 MAX 0.166744 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.949 MB LDB: TIME 26222.4 LOAD: AVG 0.119814 MAX 0.166744 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.949 MB LDB: ============== END OF LOAD BALANCING =============== 26222.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26222.4 PRESSURE: 9993000 -140.088 -23.1973 11.8695 -23.1965 -12.3222 11.6449 11.8696 11.6442 -154.903 GPRESSURE: 9993000 -142.537 -64.8285 -60.98 57.0036 71.9977 -71.5691 57.0931 103.54 -130.66 PRESSAVG: 9993000 -25.5062 -16.4643 -17.4722 -16.4643 19.2369 9.73527 -17.4722 9.73525 14.5254 GPRESSAVG: 9993000 -25.5139 -16.8767 -17.3134 -16.4384 19.5543 9.4449 -17.7536 9.34935 14.3737 TIMING: 9993000 CPU: 26220.7, 0.00257339/step Wall: 26220.7, 0.00257339/step, 0.00500381 hours remaining, 210.570312 MB of memory in use. ENERGY: 9993000 627.5470 1869.4504 1828.7559 113.6830 -212939.5858 18010.7270 0.0000 0.0000 34715.9816 -155773.4409 300.5389 -190489.4225 -155675.1627 299.4921 -102.4378 -67.0665 561931.4043 2.7520 2.8047 PRESSURE: 9994000 124.006 32.2442 32.2391 32.2451 16.826 22.9434 32.2395 22.9438 30.2201 GPRESSURE: 9994000 112.984 40.9242 146.921 -4.39876 108.296 -68.6012 11.1802 58.6784 57.2651 PRESSAVG: 9994000 -15.437 -9.07566 -8.73437 -9.07564 26.3185 18.5112 -8.73439 18.5112 8.02384 GPRESSAVG: 9994000 -15.4863 -8.48501 -8.56163 -9.41238 26.336 18.5565 -8.35568 18.8125 8.19742 TIMING: 9994000 CPU: 26223.2, 0.00255416/step Wall: 26223.2, 0.00255416/step, 0.00425694 hours remaining, 210.570312 MB of memory in use. ENERGY: 9994000 668.9651 1876.1218 1844.9866 111.6035 -213016.7907 18183.9002 0.0000 0.0000 34487.6945 -155843.5191 298.5626 -190331.2136 -155744.2665 299.3171 57.0173 92.8483 560934.1728 6.3018 6.3490 PRESSURE: 9995000 -89.2248 -45.1485 84.1426 -45.148 -37.8487 -123.902 84.1437 -123.902 271.892 GPRESSURE: 9995000 -67.1528 -101.351 102.909 -11.6383 36.7176 -54.0167 17.4053 -88.0731 264.19 PRESSAVG: 9995000 -5.78784 -23.8622 -9.70733 -23.8621 -19.3029 4.49946 -9.70734 4.4995 38.1836 GPRESSAVG: 9995000 -5.62202 -24.3235 -9.9551 -23.5352 -19.5664 4.18757 -10.035 4.76063 38.1806 TIMING: 9995000 CPU: 26225.8, 0.00256119/step Wall: 26225.8, 0.00256119/step, 0.0035572 hours remaining, 210.570312 MB of memory in use. ENERGY: 9995000 672.4066 1918.1161 1826.7772 106.8675 -213629.4005 18360.5027 0.0000 0.0000 34436.8241 -156307.9064 298.1222 -190744.7305 -156212.3600 298.2099 48.2728 77.9183 560706.7327 4.3643 4.3307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9995000 WRITING COORDINATES TO RESTART FILE AT STEP 9995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9996000 -206.935 -33.9652 47.2298 -33.965 -338.246 45.3975 47.2296 45.3972 -265.717 GPRESSURE: 9996000 -149.654 -16.563 92.0703 -10.0215 -265.024 -38.8247 -8.60152 61.8781 -296.84 PRESSAVG: 9996000 0.411738 -20.0293 14.5636 -20.0293 -11.1434 -16.2729 14.5635 -16.2729 6.05278 GPRESSAVG: 9996000 -0.047583 -19.7389 14.8636 -20.3561 -10.8285 -16.6004 14.7024 -16.4447 5.90861 TIMING: 9996000 CPU: 26228.4, 0.00257576/step Wall: 26228.4, 0.00257576/step, 0.00286196 hours remaining, 210.625000 MB of memory in use. ENERGY: 9996000 629.6580 1883.2859 1869.0227 101.9078 -212896.4977 17986.6264 0.0000 0.0000 34521.8619 -155904.1350 298.8584 -190425.9969 -155805.3314 297.6502 -270.2991 -237.1730 563316.9212 -1.5596 -1.6558 LDB: ============= START OF LOAD BALANCING ============== 26232.4 LDB: ============== END OF LOAD BALANCING =============== 26232.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26232.4 LDB: ============= START OF LOAD BALANCING ============== 26232.7 LDB: Largest compute 5797 load 0.023713 is 19.8% of average load 0.119774 LDB: Average compute 0.001361 is 1.1% of average load 0.119774 LDB: TIME 26232.7 LOAD: AVG 0.119774 MAX 0.163697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.211 MB LDB: TIME 26232.7 LOAD: AVG 0.119774 MAX 0.163697 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.211 MB LDB: TIME 26232.7 LOAD: AVG 0.119774 MAX 0.163697 PROXIES: TOTAL 1092 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26232.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26232.7 PRESSURE: 9997000 -297.735 -90.9521 23.3074 -90.952 -239.519 3.36857 23.3074 3.36752 -234.878 GPRESSURE: 9997000 -211.407 15.0972 18.9761 -130.7 -253.498 -42.029 45.5922 51.6917 -209.579 PRESSAVG: 9997000 -6.12208 16.1071 -15.1397 16.1071 25.8021 -26.7096 -15.1396 -26.7096 -1.7251 GPRESSAVG: 9997000 -5.99562 15.4159 -15.5317 16.8154 25.5026 -26.3118 -14.9056 -26.422 -1.7288 TIMING: 9997000 CPU: 26230.9, 0.00256329/step Wall: 26230.9, 0.00256329/step, 0.00213607 hours remaining, 209.800781 MB of memory in use. ENERGY: 9997000 625.2054 1907.3943 1840.4264 115.8919 -212988.5368 17895.5364 0.0000 0.0000 34623.2989 -155980.7835 299.7366 -190604.0824 -155890.2071 298.6295 -257.3770 -224.8279 562570.0705 5.9850 5.9261 PRESSURE: 9998000 -74.4237 -2.07109 -32.5351 -2.07146 -329.267 -180.538 -32.536 -180.539 143.269 GPRESSURE: 9998000 -9.55232 -51.8723 78.6877 -14.2385 -241.881 -189.932 -75.3774 -128.481 93.1839 PRESSAVG: 9998000 -9.88373 -2.39277 -35.2598 -2.39275 18.8273 14.5398 -35.2598 14.5398 11.1534 GPRESSAVG: 9998000 -9.77837 -1.91015 -34.879 -2.74568 18.7452 15.0179 -35.3938 14.2805 11.1989 TIMING: 9998000 CPU: 26233.5, 0.00254902/step Wall: 26233.5, 0.00254902/step, 0.00141612 hours remaining, 210.109375 MB of memory in use. ENERGY: 9998000 656.3067 1877.0688 1835.1721 96.3128 -213206.1624 18306.2782 0.0000 0.0000 34668.3170 -155766.7070 300.1263 -190435.0240 -155673.1167 299.0308 -86.8072 -52.7497 562725.8147 6.6990 6.7219 PRESSURE: 9999000 -144.508 122.199 289.664 122.199 -41.0439 -81.5822 289.664 -81.5823 -177.816 GPRESSURE: 9999000 -138.412 60.0648 260.215 82.0189 24.0605 -35.1565 320.076 -49.2666 -145.684 PRESSAVG: 9999000 -50.6945 -8.2858 0.511041 -8.2858 13.037 -0.518994 0.511041 -0.51906 45.2966 GPRESSAVG: 9999000 -50.8471 -8.31032 0.137472 -8.12105 13.1703 -0.853605 0.801987 -0.442187 45.3534 TIMING: 9999000 CPU: 26236, 0.0025469/step Wall: 26236, 0.0025469/step, 0.000707473 hours remaining, 210.109375 MB of memory in use. ENERGY: 9999000 656.8243 1825.9709 1842.6381 98.5767 -213378.8929 18265.9463 0.0000 0.0000 34515.4421 -156173.4944 298.8028 -190688.9366 -156068.5955 298.7368 -121.1228 -86.6785 562687.6593 2.5464 2.5589 PRESSURE: 10000000 -134.413 153.514 71.5988 153.513 295.67 -25.7125 71.599 -25.7124 210.817 GPRESSURE: 10000000 -11.9498 98.9279 128.537 220.961 285.489 -89.2893 72.8514 -16.3219 200.784 PRESSAVG: 10000000 -26.1276 -1.20072 35.0455 -1.20075 33.0019 2.17433 35.0455 2.1743 -4.48001 GPRESSAVG: 10000000 -26.0671 -1.12877 35.2703 -1.42841 33.2024 1.96718 34.8486 2.7739 -4.87103 TIMING: 10000000 CPU: 26238.6, 0.00255765/step Wall: 26238.6, 0.00255765/step, 0 hours remaining, 210.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000000 660.1580 1878.4345 1838.8953 106.6483 -213805.5480 18418.0673 0.0000 0.0000 34642.1002 -156261.2444 299.8993 -190903.3446 -156163.8873 297.8111 124.0243 158.1077 559761.1897 0.7981 0.7547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 10000000 WRITING COORDINATES TO RESTART FILE AT STEP 10000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 10000000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 10000000 CLOSING COORDINATE DCD FILE MD.1.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 10000000 ==================================================== WallClock: 26242.394531 CPUTime: 26242.394531 Memory: 210.332031 MB [Partition 0][Node 0] End of program Application 48725126 network quiesced: 5 nodes quiesced, 00:04:40 node-seconds Application 48725126 resources: utime ~4119964s, stime ~65981s, Rss ~219456, inblocks ~411304, outblocks ~14116983